Charm++> Running on Gemini (GNI) with 20 processes Charm++> static SMSG Charm++> SMSG memory: 98.8KB Charm++> memory pool init block size: 8MB, total memory pool limit 0MB (0 means no limit) Charm++> memory pool registered memory limit: 200000MB, send limit: 100000MB Charm++> only comm thread send/recv messages Charm++> Cray TLB page size: 8192K Charm++> Running in SMP mode: numNodes 20, 7 worker threads per process Charm++> The comm. thread both sends and receives messages Charm++> Using recursive bisection (scheme 3) for topology aware partitions Converse/Charm++ Commit ID: v6.7.1-0-gbdf6a1b-namd-charm-6.7.1-build-2016-Sep-14-128936 CharmLB> Load balancer assumes all CPUs are same. Charm++> cpu affinity enabled. Charm++> cpuaffinity PE-core map : 2-14:2 Charm++> set comm 0 on node 0 to core #0 Charm++> Running on 20 unique compute nodes (16-way SMP). Info: Built with CUDA version 7050 Did not find +devices i,j,k,... argument, using all Pe 9 physical rank 2 will use CUDA device of pe 7 Pe 8 physical rank 1 will use CUDA device of pe 7 Pe 11 physical rank 4 will use CUDA device of pe 7 Pe 12 physical rank 5 will use CUDA device of pe 7 Pe 13 physical rank 6 will use CUDA device of pe 7 Pe 10 physical rank 3 will use CUDA device of pe 7 Pe 7 physical rank 0 binding to CUDA device 0 on physical node 1: 'Tesla K20X' Mem: 5759MB Rev: 3.5 Pe 2 physical rank 2 will use CUDA device of pe 4 Pe 0 physical rank 0 will use CUDA device of pe 4 Pe 6 physical rank 6 will use CUDA device of pe 4 Pe 1 physical rank 1 will use CUDA device of pe 4 Pe 5 physical rank 5 will use CUDA device of pe 4 Pe 3 physical rank 3 will use CUDA device of pe 4 Pe 4 physical rank 4 binding to CUDA device 0 on physical node 0: 'Tesla K20X' Mem: 5759MB Rev: 3.5 Info: NAMD 2.11 for CRAY-XE-ugni-smp-BlueWaters-CUDA Info: Info: Please visit http://www.ks.uiuc.edu/Research/namd/ Info: for updates, documentation, and support information. Info: Info: Please cite Phillips et al., J. Comp. Chem. 26:1781-1802 (2005) Info: in all publications reporting results obtained with NAMD. Info: Info: Based on Charm++/Converse 60701 for gemini_gni-crayxe-persistent-smp Info: Built Fri Sep 30 14:05:31 CDT 2016 by jphillip on h2ologin1 Info: Running on 140 processors, 20 nodes, 20 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.0308304 s CkLoopLib is used in SMP with a simple dynamic scheduling (converse-level notification) but not using node-level queue Info: 38.3438 MB of memory in use based on /proc/self/stat Info: Configuration file is MD.1.conf Info: Working in the current directory /mnt/c/scratch/sciteam/ribeiro/1kjf/1kjf/HIVprotease_without_substrate/run TCL: Suspending until startup complete. Warning: The following variables were set in the Warning: configuration file but will be ignored: Warning: consexp (constraints) Warning: consref (constraints) Warning: conskfile (constraints) Warning: conskcol (constraints) Warning: constraintScaling (constraints) Warning: ionConcentration (GBIS) Warning: alphaCutoff (GBIS) Info: EXTENDED SYSTEM FILE MD.restart.xsc Info: SIMULATION PARAMETERS: Info: TIMESTEP 2 Info: NUMBER OF STEPS 0 Info: STEPS PER CYCLE 20 Info: PERIODIC CELL BASIS 1 96.1358 0 0 Info: PERIODIC CELL BASIS 2 0 78.4601 0 Info: PERIODIC CELL BASIS 3 0 0 74.2328 Info: PERIODIC CELL CENTER -1.94839 -0.767252 0.471599 Info: WRAPPING WATERS AROUND PERIODIC BOUNDARIES ON OUTPUT. Info: WRAPPING ALL CLUSTERS AROUND PERIODIC BOUNDARIES ON OUTPUT. Info: LOAD BALANCER Centralized Info: LOAD BALANCING STRATEGY New Load Balancers -- DEFAULT Info: LDB PERIOD 4000 steps Info: FIRST LDB TIMESTEP 100 Info: LAST LDB TIMESTEP -1 Info: LDB BACKGROUND SCALING 1 Info: HOM BACKGROUND SCALING 1 Info: PME BACKGROUND SCALING 1 Info: REMOVING LOAD FROM NODE 0 Info: REMOVING PATCHES FROM PROCESSOR 0 Info: MIN ATOMS PER PATCH 40 Info: VELOCITY FILE MD.restart.vel Info: CENTER OF MASS MOVING INITIALLY? NO Info: DIELECTRIC 1 Info: EXCLUDE SCALED ONE-FOUR Info: 1-4 ELECTROSTATICS SCALED BY 1 Info: MODIFIED 1-4 VDW PARAMETERS WILL BE USED Info: DCD FILENAME MD.1.dcd Info: DCD FREQUENCY 5000 Info: DCD FIRST STEP 5000 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME MD.1.xst Info: XST FREQUENCY 5000 Info: NO VELOCITY DCD OUTPUT Info: NO FORCE DCD OUTPUT Info: OUTPUT FILENAME MD.1 Info: RESTART FILENAME MD.1.restart Info: RESTART FREQUENCY 5000 Info: BINARY RESTART FILES WILL BE USED Info: SWITCHING ACTIVE Info: SWITCHING ON 10 Info: SWITCHING OFF 12 Info: PAIRLIST DISTANCE 14 Info: PAIRLIST SHRINK RATE 0.01 Info: PAIRLIST GROW RATE 0.01 Info: PAIRLIST TRIGGER 0.3 Info: PAIRLISTS PER CYCLE 2 Info: PAIRLISTS ENABLED Info: MARGIN 0.495 Info: HYDROGEN GROUP CUTOFF 2.5 Info: PATCH DIMENSION 16.995 Info: ENERGY OUTPUT STEPS 1000 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 1000 Info: PRESSURE OUTPUT STEPS 1000 Info: LANGEVIN DYNAMICS ACTIVE Info: LANGEVIN TEMPERATURE 300 Info: LANGEVIN USING BBK INTEGRATOR Info: LANGEVIN DAMPING COEFFICIENT IS 1 INVERSE PS Info: LANGEVIN DYNAMICS NOT APPLIED TO HYDROGENS Info: LANGEVIN PISTON PRESSURE CONTROL ACTIVE Info: TARGET PRESSURE IS 1.01325 BAR Info: OSCILLATION PERIOD IS 200 FS Info: DECAY TIME IS 100 FS Info: PISTON TEMPERATURE IS 300 K Info: PRESSURE CONTROL IS GROUP-BASED Info: INITIAL STRAIN RATE IS 2.0094e-05 2.0094e-05 2.0094e-05 Info: CELL FLUCTUATION IS ISOTROPIC Info: PARTICLE MESH EWALD (PME) ACTIVE Info: PME TOLERANCE 1e-06 Info: PME EWALD COEFFICIENT 0.257952 Info: PME INTERPOLATION ORDER 4 Info: PME GRID DIMENSIONS 108 80 80 Info: PME MAXIMUM GRID SPACING 1 Info: Attempting to read FFTW data from system Info: Attempting to read FFTW data from FFTW_NAMD_2.11_CRAY-XE-ugni-smp-BlueWaters-CUDA_FFTW3.txt Info: Optimizing 6 FFT steps. 1... 2... 3... 4... 5... 6... Done. Info: Writing FFTW data to FFTW_NAMD_2.11_CRAY-XE-ugni-smp-BlueWaters-CUDA_FFTW3.txt Info: FULL ELECTROSTATIC EVALUATION FREQUENCY 2 Info: USING VERLET I (r-RESPA) MTS SCHEME. Info: C1 SPLITTING OF LONG RANGE ELECTROSTATICS Info: PLACING ATOMS IN PATCHES BY HYDROGEN GROUPS Info: RIGID BONDS TO HYDROGEN : ALL Info: ERROR TOLERANCE : 1e-08 Info: MAX ITERATIONS : 100 Info: RIGID WATER USING SETTLE ALGORITHM Info: RANDOM NUMBER SEED 1475678663 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB HIVprotease_without_substrate_QwikMD.pdb Info: STRUCTURE FILE HIVprotease_without_substrate_QwikMD.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS toppar_all36_prot_heme_qwikmd.str Info: PARAMETERS Retinal_schiff_based_qwikmd.str Info: PARAMETERS toppar_water_ions_namd.str Info: PARAMETERS toppar_all36_carb_glycopeptide.str Info: PARAMETERS par_all36_lipid.prm Info: PARAMETERS par_all36_na.prm Info: PARAMETERS par_all36_prot.prm Info: PARAMETERS par_all36_carb.prm Info: PARAMETERS par_all36_cgenff.prm Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: BINARY COORDINATES MD.restart.coor Info: SKIPPING rtf SECTION IN STREAM FILE Info: SKIPPING rtf SECTION IN STREAM FILE Info: SKIPPING rtf SECTION IN STREAM FILE Info: SKIPPING rtf SECTION IN STREAM FILE Info: SUMMARY OF PARAMETERS: Info: 960 BONDS Info: 2764 ANGLES Info: 6606 DIHEDRAL Info: 220 IMPROPER Info: 6 CROSSTERM Info: 366 VDW Info: 6 VDW_PAIRS Info: 0 NBTHOLE_PAIRS Info: TIME FOR READING PSF FILE: 1.30077 Info: Reading pdb file HIVprotease_without_substrate_QwikMD.pdb Info: TIME FOR READING PDB FILE: 0.212323 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 57206 ATOMS Info: 39144 BONDS Info: 23804 ANGLES Info: 8488 DIHEDRALS Info: 528 IMPROPERS Info: 194 CROSSTERMS Info: 0 EXCLUSIONS Info: 55568 RIGID BONDS Info: 116050 DEGREES OF FREEDOM Info: 19618 HYDROGEN GROUPS Info: 4 ATOMS IN LARGEST HYDROGEN GROUP Info: 19618 MIGRATION GROUPS Info: 4 ATOMS IN LARGEST MIGRATION GROUP Info: TOTAL MASS = 348861 amu Info: TOTAL CHARGE = 2.30223e-06 e Info: MASS DENSITY = 1.03462 g/cm^3 Info: ATOM DENSITY = 0.102167 atoms/A^3 Info: ***************************** Info: Reading from binary file MD.restart.coor Info: Info: Entering startup at 2.28629 s, 144.641 MB of memory in use Info: Startup phase 0 took 0.000354936 s, 144.672 MB of memory in use Info: ADDED 71306 IMPLICIT EXCLUSIONS Info: Startup phase 1 took 0.0915935 s, 155.414 MB of memory in use Info: NONBONDED TABLE R-SQUARED SPACING: 0.0625 Info: NONBONDED TABLE SIZE: 769 POINTS Info: INCONSISTENCY IN FAST TABLE ENERGY VS FORCE: 0.000325096 AT 11.9556 Info: INCONSISTENCY IN SCOR TABLE ENERGY VS FORCE: 0.000324844 AT 11.9556 Info: INCONSISTENCY IN VDWA TABLE ENERGY VS FORCE: 0.0040507 AT 0.251946 Info: INCONSISTENCY IN VDWB TABLE ENERGY VS FORCE: 0.00150189 AT 0.251946 Info: Updated CUDA LJ table with 366 x 366 elements. Info: Updated CUDA force table with 4096 elements. Info: Startup phase 2 took 0.0104954 s, 160.25 MB of memory in use Info: Startup phase 3 took 0.000211983 s, 160.344 MB of memory in use Info: Startup phase 4 took 0.00158144 s, 163.543 MB of memory in use Info: Startup phase 5 took 0.000224333 s, 163.773 MB of memory in use Info: PATCH GRID IS 11 (PERIODIC) BY 4 (PERIODIC) BY 4 (PERIODIC) Info: PATCH GRID IS 2-AWAY BY 1-AWAY BY 1-AWAY Info: Reading from binary file MD.restart.vel Info: REMOVING COM VELOCITY -0.0219287 -0.00227267 -0.0204568 Info: LARGEST PATCH (43) HAS 355 ATOMS Info: TORUS A SIZE 24 USING 2 Info: TORUS B SIZE 24 USING 2 3 Info: TORUS C SIZE 24 USING 16 17 18 19 20 Info: TORUS MINIMAL MESH SIZE IS 1 BY 2 BY 5 Info: Placed 100% of base nodes on same physical node as patch Info: Startup phase 6 took 0.0639963 s, 175.199 MB of memory in use Info: PME using 54 and 40 processors for FFT and reciprocal sum. Info: PME GRID LOCATIONS: 3 5 8 10 12 17 19 22 24 26 ... Info: PME TRANS LOCATIONS: 1 6 9 13 15 20 23 27 29 34 ... Info: PME USING 20 GRID NODES AND 20 TRANS NODES Info: Startup phase 7 took 0.678229 s, 176.242 MB of memory in use Info: Startup phase 8 took 0.00287753 s, 175.828 MB of memory in use LDB: Central LB being created... Info: Startup phase 9 took 0.0228497 s, 175.828 MB of memory in use Info: CREATING 6254 COMPUTE OBJECTS CUDA device 0 stream priority range 0 -1 Info: Found 247 unique exclusion lists needing 708 bytes Pe 4 hosts 0 local and 4 remote patches for pe 4 Pe 1 hosts 0 local and 6 remote patches for pe 4 Pe 3 hosts 0 local and 11 remote patches for pe 4 Pe 5 hosts 0 local and 4 remote patches for pe 4 Pe 0 hosts 0 local and 4 remote patches for pe 4 Pe 2 hosts 0 local and 5 remote patches for pe 4 Pe 6 hosts 0 local and 8 remote patches for pe 4 Pe 8 hosts 0 local and 10 remote patches for pe 7 Pe 12 hosts 0 local and 8 remote patches for pe 7 Pe 11 hosts 0 local and 5 remote patches for pe 7 Pe 9 hosts 0 local and 5 remote patches for pe 7 Pe 10 hosts 0 local and 4 remote patches for pe 7 Pe 13 hosts 0 local and 5 remote patches for pe 7 Pe 7 hosts 0 local and 5 remote patches for pe 7 Info: Startup phase 10 took 0.0262385 s, 181.055 MB of memory in use Info: Building spanning tree ... send: 1 recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 Info: Startup phase 11 took 0.000396514 s, 181.191 MB of memory in use Info: Startup phase 12 took 9.8819e-05 s, 181.191 MB of memory in use Info: Finished startup at 3.18544 s, 181.191 MB of memory in use TCL: Running for 10000000 steps Pe 4 has 0 local and 42 remote patches and 0 local and 161 remote computes. Pe 7 has 0 local and 42 remote patches and 0 local and 207 remote computes. PRESSURE: 0 -224.133 -48.0241 -33.5973 -48.0245 87.7088 -83.4845 -33.5964 -83.4851 -408.307 GPRESSURE: 0 -204.247 -62.748 -98.7989 5.4418 58.6354 -150.11 -1.73857 -164.075 -305.709 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 606.8427 1794.9955 1752.4339 108.8451 -212390.2700 17986.9674 0.0000 0.0000 34474.4585 -155665.7268 298.9804 -190140.1854 -155572.3385 298.9804 -181.5771 -150.4404 559924.7485 -181.5771 -150.4404 OPENING EXTENDED SYSTEM TRAJECTORY FILE LDB: ============= START OF LOAD BALANCING ============== 3.26487 LDB: ============== END OF LOAD BALANCING =============== 3.26507 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3.26669 LDB: ============= START OF LOAD BALANCING ============== 3.4953 LDB: Largest compute 5841 load 0.019277 is 19.9% of average load 0.096929 LDB: Average compute 0.001098 is 1.1% of average load 0.096929 LDB: Partitioning computes with target load 0.009693 LDB: Increased migratable compute count from 1056 to 1056 LDB: Largest unpartitionable compute is 0.019277 LDB: ============== END OF LOAD BALANCING =============== 3.50028 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3.50484 Info: Initial time: 140 CPUs 0.00296981 s/step 0.0171864 days/ns 194.195 MB memory LDB: ============= START OF LOAD BALANCING ============== 3.55821 LDB: ============== END OF LOAD BALANCING =============== 3.55837 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3.55984 LDB: ============= START OF LOAD BALANCING ============== 3.77223 LDB: Largest compute 5841 load 0.020655 is 21.3% of average load 0.096888 LDB: Average compute 0.001082 is 1.1% of average load 0.096888 LDB: TIME 3.77572 LOAD: AVG 0.096888 MAX 0.171677 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 196.812 MB LDB: TIME 3.77707 LOAD: AVG 0.096888 MAX 0.13981 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 TorusLB MEM: 196.906 MB LDB: ============== END OF LOAD BALANCING =============== 3.78034 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3.78486 Info: Initial time: 140 CPUs 0.0026496 s/step 0.0153334 days/ns 195.484 MB memory LDB: ============= START OF LOAD BALANCING ============== 4.04688 LDB: Largest compute 5841 load 0.023663 is 19.3% of average load 0.122377 LDB: Average compute 0.001352 is 1.1% of average load 0.122377 LDB: TIME 4.05041 LOAD: AVG 0.122377 MAX 0.174138 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 196.02 MB LDB: TIME 4.05072 LOAD: AVG 0.122377 MAX 0.174138 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 196.203 MB LDB: TIME 4.05081 LOAD: AVG 0.122377 MAX 0.174138 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 196.203 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4.05276 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4.057 Info: Initial time: 140 CPUs 0.00261738 s/step 0.0151469 days/ns 197.23 MB memory LDB: ============= START OF LOAD BALANCING ============== 4.31782 LDB: Largest compute 5841 load 0.022848 is 18.8% of average load 0.121524 LDB: Average compute 0.001341 is 1.1% of average load 0.121524 LDB: TIME 4.32137 LOAD: AVG 0.121524 MAX 0.171662 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 197.23 MB LDB: TIME 4.32168 LOAD: AVG 0.121524 MAX 0.171662 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 197.363 MB LDB: TIME 4.32177 LOAD: AVG 0.121524 MAX 0.171662 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 197.363 MB LDB: ============== END OF LOAD BALANCING =============== 4.32368 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4.328 Info: Benchmark time: 140 CPUs 0.00260729 s/step 0.0150885 days/ns 198.367 MB memory Info: Benchmark time: 140 CPUs 0.00260487 s/step 0.0150745 days/ns 198.02 MB memory Info: Benchmark time: 140 CPUs 0.00259862 s/step 0.0150383 days/ns 198.234 MB memory Info: Benchmark time: 140 CPUs 0.00261178 s/step 0.0151145 days/ns 198.234 MB memory Info: Benchmark time: 140 CPUs 0.00261903 s/step 0.0151564 days/ns 198.234 MB memory Info: Benchmark time: 140 CPUs 0.00257968 s/step 0.0149287 days/ns 198.234 MB memory PRESSURE: 1000 -112.634 28.9322 -112.293 28.9307 -2.60954 60.2329 -112.294 60.2338 441.612 GPRESSURE: 1000 -71.0367 -34.421 -70.5242 75.2861 95.4071 26.7008 -75.9962 96.9998 414.434 PRESSAVG: 1000 -6.22786 -5.13651 -11.6514 -5.1365 -19.7639 16.6297 -11.6514 16.6297 15.7202 GPRESSAVG: 1000 -6.07709 -4.62866 -11.8668 -5.21203 -19.8253 16.6399 -11.2376 16.5102 15.5694 TIMING: 1000 CPU: 2.73561, 0.00269136/step Wall: 2.73561, 0.00269136/step, 7.47524 hours remaining, 198.234375 MB of memory in use. ENERGY: 1000 593.3163 1847.6871 1754.9416 100.8010 -212715.4824 18479.8663 0.0000 0.0000 34761.0009 -155177.8691 301.4654 -189938.8700 -155080.8516 299.3500 108.7894 146.2682 560499.8199 -3.4238 -3.4443 PRESSURE: 2000 221.734 -32.8138 34.3033 -32.8133 37.14 224.016 34.3031 224.017 16.8231 GPRESSURE: 2000 271.876 46.7106 -9.87341 -138.081 68.8824 275.234 90.42 251.486 35.3385 PRESSAVG: 2000 20.8251 -4.01068 11.1734 -4.01069 -7.26346 -14.6799 11.1734 -14.6799 -16.3803 GPRESSAVG: 2000 20.3616 -4.24157 11.8566 -3.92071 -7.1237 -14.2468 10.2682 -14.8774 -16.0402 TIMING: 2000 CPU: 5.32757, 0.00259196/step Wall: 5.32757, 0.00259196/step, 7.19845 hours remaining, 198.406250 MB of memory in use. ENERGY: 2000 610.8317 1820.8253 1745.6072 106.4602 -212817.4533 18505.9974 0.0000 0.0000 34496.1745 -155531.5569 299.1687 -190027.7314 -155432.0492 299.0365 91.8991 125.3657 563202.4282 -0.9395 -0.9341 PRESSURE: 3000 -279.174 145.755 -170.208 145.753 -169.977 19.9815 -170.209 19.9819 -9.87383 GPRESSURE: 3000 -268.97 191.854 -161.499 67.3704 -149.454 -11.6748 -174.316 51.0824 60.2115 PRESSAVG: 3000 5.82343 -25.704 17.263 -25.704 -26.8141 18.8765 17.2629 18.8765 38.4756 GPRESSAVG: 3000 6.06414 -25.8416 16.99 -26.0577 -26.9111 19.0822 17.7507 18.9662 38.4569 TIMING: 3000 CPU: 7.92634, 0.00259877/step Wall: 7.92634, 0.00259877/step, 7.21663 hours remaining, 198.449219 MB of memory in use. ENERGY: 3000 625.1636 1798.7944 1751.6128 110.2750 -212163.3931 18056.8858 0.0000 0.0000 34395.5617 -155425.0997 298.2961 -189820.6614 -155330.7362 298.2870 -153.0082 -119.4042 560157.3969 5.8283 5.8700 PRESSURE: 4000 -36.449 14.6836 -28.0924 14.6845 186.02 23.7758 -28.0916 23.7758 59.0169 GPRESSURE: 4000 39.2237 17.9651 -109.308 38.3473 193.9 58.2255 39.4755 37.8112 65.7055 PRESSAVG: 4000 -2.16606 -38.1492 -15.3241 -38.1491 -7.51865 9.10617 -15.324 9.10616 4.30717 GPRESSAVG: 4000 -2.11514 -38.0417 -15.1827 -37.9407 -7.38877 8.88708 -15.7212 9.19612 4.1337 TIMING: 4000 CPU: 10.5231, 0.00259676/step Wall: 10.5231, 0.00259676/step, 7.21035 hours remaining, 198.492188 MB of memory in use. ENERGY: 4000 591.8677 1779.0533 1718.9314 113.1996 -212535.4825 18423.0394 0.0000 0.0000 34445.6739 -155463.7172 298.7307 -189909.3911 -155378.9476 298.6618 69.5292 99.6097 560770.0714 -1.7925 -1.7901 LDB: ============= START OF LOAD BALANCING ============== 14.4492 LDB: ============== END OF LOAD BALANCING =============== 14.4494 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14.4509 LDB: ============= START OF LOAD BALANCING ============== 14.7098 LDB: Largest compute 5841 load 0.022602 is 19.0% of average load 0.119156 LDB: Average compute 0.001327 is 1.1% of average load 0.119156 LDB: TIME 14.7134 LOAD: AVG 0.119156 MAX 0.170697 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 197.984 MB LDB: TIME 14.7137 LOAD: AVG 0.119156 MAX 0.170697 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 198.148 MB LDB: TIME 14.7138 LOAD: AVG 0.119156 MAX 0.170697 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 198.148 MB LDB: ============== END OF LOAD BALANCING =============== 14.7156 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14.7199 PRESSURE: 5000 -84.6039 25.7182 -18.3478 25.7184 -128.356 66.1684 -18.3481 66.1683 112.764 GPRESSURE: 5000 -81.484 -3.58774 17.906 26.305 -93.2298 2.92406 -34.3151 134.373 167.409 PRESSAVG: 5000 -11.2149 1.92508 -23.5735 1.92511 12.8222 9.47512 -23.5735 9.47511 11.3352 GPRESSAVG: 5000 -11.572 2.1181 -23.665 1.40102 12.7934 9.4535 -23.2016 9.51159 11.4272 TIMING: 5000 CPU: 13.1179, 0.00259484/step Wall: 13.1179, 0.00259484/step, 7.20429 hours remaining, 200.316406 MB of memory in use. ENERGY: 5000 593.4673 1827.3280 1768.5600 99.5650 -212777.7522 18251.2558 0.0000 0.0000 34488.0860 -155749.4901 299.0986 -190237.5761 -155658.9984 298.5067 -33.3986 -2.4349 561657.2992 4.3142 4.2162 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5000 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5000 WRITING COORDINATES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART COORDINATES The last position output (seq=5000) takes 0.013 seconds, 200.500 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=5000) takes 0.004 seconds, 201.328 MB of memory in use PRESSURE: 6000 481.156 87.3293 -112.269 87.3287 255.332 -105.788 -112.27 -105.787 217.918 GPRESSURE: 6000 431.245 197.306 -20.3853 -3.18541 319.592 -107.619 -119.04 -182.893 306.698 PRESSAVG: 6000 -42.3924 18.7635 -1.31705 18.7634 54.3364 -2.83994 -1.31703 -2.83995 11.2029 GPRESSAVG: 6000 -42.4684 18.721 -1.89019 18.9455 54.19 -3.11954 -1.46682 -2.9486 11.4929 TIMING: 6000 CPU: 15.7257, 0.0026078/step Wall: 15.7257, 0.0026078/step, 7.23954 hours remaining, 201.484375 MB of memory in use. ENERGY: 6000 569.4408 1725.0373 1736.1847 100.4855 -212872.5423 18744.4887 0.0000 0.0000 34289.2049 -155707.7004 297.3738 -189996.9054 -155614.2304 297.8193 318.1355 352.5114 560214.8689 7.7157 7.7382 PRESSURE: 7000 71.5091 -56.8545 5.42722 -56.8532 -131.655 110.435 5.42651 110.435 -19.415 GPRESSURE: 7000 114.695 -58.4229 28.3064 4.49417 -94.2829 77.5566 -0.0121515 187.521 0.840616 PRESSAVG: 7000 -4.99922 3.91254 19.5631 3.91259 38.5213 -0.0507397 19.5631 -0.0506966 -34.1399 GPRESSAVG: 7000 -4.40809 3.40791 19.8073 4.38898 38.2294 0.102399 19.7622 0.458831 -34.4331 TIMING: 7000 CPU: 18.3155, 0.00258976/step Wall: 18.3155, 0.00258976/step, 7.18875 hours remaining, 201.484375 MB of memory in use. ENERGY: 7000 592.4428 1805.3102 1731.0904 106.9494 -212511.3303 18207.8627 0.0000 0.0000 34634.5795 -155433.0952 300.3690 -190067.6747 -155343.9639 299.0470 -26.5203 7.0841 561044.1870 -0.2059 -0.2039 PRESSURE: 8000 102.852 -264.613 187.071 -264.611 -383.754 -21.5074 187.071 -21.5083 -23.4269 GPRESSURE: 8000 83.2855 -332.452 234.482 -208.53 -310.128 -83.0315 140.782 18.3515 22.1337 PRESSAVG: 8000 -25.022 -23.7115 22.8402 -23.7115 22.6413 -5.59755 22.8402 -5.59757 -15.3892 GPRESSAVG: 8000 -25.2169 -23.5255 22.9714 -23.9864 23.0999 -5.81155 22.5396 -5.57846 -15.6848 TIMING: 8000 CPU: 20.9, 0.00258454/step Wall: 20.9, 0.00258454/step, 7.17354 hours remaining, 201.484375 MB of memory in use. ENERGY: 8000 575.0739 1829.5739 1726.9449 106.7327 -212053.2846 18147.7945 0.0000 0.0000 34367.9069 -155299.2579 298.0563 -189667.1648 -155197.5774 298.6212 -101.4430 -68.2363 563507.0427 -5.9233 -5.9339 LDB: ============= START OF LOAD BALANCING ============== 24.8291 LDB: ============== END OF LOAD BALANCING =============== 24.8293 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24.8307 LDB: ============= START OF LOAD BALANCING ============== 25.0897 LDB: Largest compute 5841 load 0.023284 is 19.5% of average load 0.119311 LDB: Average compute 0.001334 is 1.1% of average load 0.119311 LDB: TIME 25.0932 LOAD: AVG 0.119311 MAX 0.172114 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 202.973 MB LDB: TIME 25.0935 LOAD: AVG 0.119311 MAX 0.172114 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.176 MB LDB: TIME 25.0936 LOAD: AVG 0.119311 MAX 0.172114 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.176 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25.0954 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25.0998 PRESSURE: 9000 -374.64 -78.2639 104.318 -78.2632 -167.841 -13.4959 104.318 -13.4945 -256.426 GPRESSURE: 9000 -319.107 -80.6379 172.824 -100.329 -171.048 26.75 43.2286 -56.0752 -215.55 PRESSAVG: 9000 -0.314738 3.40966 1.13239 3.40962 21.2009 -20.3967 1.13242 -20.3967 -10.364 GPRESSAVG: 9000 -0.301027 3.09096 1.05477 3.87855 20.9099 -19.9055 1.27083 -20.9009 -10.3146 TIMING: 9000 CPU: 23.4984, 0.00259837/step Wall: 23.4984, 0.00259837/step, 7.21119 hours remaining, 203.292969 MB of memory in use. ENERGY: 9000 600.9672 1831.0594 1739.4006 94.0752 -211554.6807 17818.0582 0.0000 0.0000 34446.0909 -155025.0292 298.7344 -189471.1201 -154935.6772 300.1954 -266.3025 -235.2349 564272.1956 3.5074 3.4315 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 10000 WRITING COORDINATES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART COORDINATES The last position output (seq=10000) takes 0.069 seconds, 203.496 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=10000) takes 0.005 seconds, 203.621 MB of memory in use PRESSURE: 10000 -70.1088 -77.3724 -75.2908 -77.3721 -65.3591 126.472 -75.2914 126.472 -38.8023 GPRESSURE: 10000 -61.0123 -6.24063 -80.7005 56.4854 -12.1236 42.9277 -54.8594 130.36 0.474136 PRESSAVG: 10000 -13.6694 15.803 6.42987 15.803 12.9807 15.9489 6.42991 15.9489 -3.28473 GPRESSAVG: 10000 -13.862 16.1584 5.85289 15.708 13.0676 16.0845 6.65343 15.9866 -3.41503 TIMING: 10000 CPU: 26.1527, 0.00265427/step Wall: 26.1527, 0.00265427/step, 7.36559 hours remaining, 203.625000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10000 583.0277 1790.5303 1747.6262 92.8679 -212276.3109 18103.9062 0.0000 0.0000 34504.0396 -155454.3129 299.2369 -189958.3526 -155352.5487 299.7000 -58.0901 -24.2206 562825.8047 -1.3245 -1.4032 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10000 PRESSURE: 11000 -7.42611 -77.5441 70.7662 -77.5443 -187.871 71.5053 70.7662 71.5059 31.4407 GPRESSURE: 11000 66.7508 -85.6414 60.4754 -54.4066 -158.962 165.783 88.1997 22.1723 33.7714 PRESSAVG: 11000 39.199 14.6451 -0.205604 14.645 19.8052 -21.5572 -0.205603 -21.5572 -59.4596 GPRESSAVG: 11000 39.0221 13.9587 -0.406496 14.7497 19.8586 -21.5646 -0.360882 -21.4588 -59.097 TIMING: 11000 CPU: 28.7393, 0.00258659/step Wall: 28.7393, 0.00258659/step, 7.17707 hours remaining, 203.625000 MB of memory in use. ENERGY: 11000 589.1368 1789.9971 1725.6355 109.7036 -212717.6580 18348.0872 0.0000 0.0000 34698.0732 -155457.0247 300.9197 -190155.0979 -155363.6909 299.4283 -54.6189 -19.4799 562985.5360 -0.1518 -0.0721 PRESSURE: 12000 317.41 28.1424 -19.8638 28.1438 -164.994 46.793 -19.8632 46.7935 8.40853 GPRESSURE: 12000 332.852 1.24015 -30.0648 -0.443133 -58.5105 58.374 37.1702 66.6003 -1.68823 PRESSAVG: 12000 -9.74491 17.1817 4.4342 17.1817 33.0212 -11.9771 4.43424 -11.9771 -25.9222 GPRESSAVG: 12000 -9.73138 17.4768 4.93434 17.3152 33.1454 -11.5924 4.56521 -11.9652 -26.3476 TIMING: 12000 CPU: 31.3331, 0.00259387/step Wall: 31.3331, 0.00259387/step, 7.19655 hours remaining, 203.625000 MB of memory in use. ENERGY: 12000 599.8560 1804.4414 1721.0718 102.2254 -212038.9733 18126.0286 0.0000 0.0000 34348.5873 -155336.7628 297.8888 -189685.3501 -155242.2397 298.9373 53.6082 90.8843 559721.1173 -0.8820 -0.9779 LDB: ============= START OF LOAD BALANCING ============== 35.2644 LDB: ============== END OF LOAD BALANCING =============== 35.2646 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 35.2662 LDB: ============= START OF LOAD BALANCING ============== 35.5248 LDB: Largest compute 5841 load 0.022364 is 18.7% of average load 0.119343 LDB: Average compute 0.001328 is 1.1% of average load 0.119343 LDB: TIME 35.5284 LOAD: AVG 0.119343 MAX 0.17339 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 202.527 MB LDB: TIME 35.5287 LOAD: AVG 0.119343 MAX 0.17339 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 202.602 MB LDB: TIME 35.5288 LOAD: AVG 0.119343 MAX 0.17339 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 202.602 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 35.5308 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 35.5352 PRESSURE: 13000 -184.633 35.4957 10.106 35.4965 -262.009 -43.4429 10.1053 -43.4425 -154.861 GPRESSURE: 13000 -139.738 41.4266 28.7338 62.189 -239.082 -51.8623 72.5322 -121.458 -126.6 PRESSAVG: 13000 15.6104 -18.3468 4.33788 -18.3469 -16.1791 10.0529 4.3379 10.0529 12.9355 GPRESSAVG: 13000 15.2483 -18.3418 3.88876 -18.2257 -16.1533 9.41312 4.3387 9.91457 13.4106 TIMING: 13000 CPU: 33.9385, 0.00260539/step Wall: 33.9385, 0.00260539/step, 7.22778 hours remaining, 204.617188 MB of memory in use. ENERGY: 13000 618.0964 1787.1713 1718.8434 90.0937 -211901.5825 18058.3305 0.0000 0.0000 34644.9947 -154984.0525 300.4594 -189629.0472 -154890.8368 299.5841 -200.5012 -168.4733 564009.8235 4.1223 4.1685 PRESSURE: 14000 -20.4908 123.873 52.1608 123.873 -33.0974 -1.6398 52.1604 -1.63936 -66.6394 GPRESSURE: 14000 15.6615 203.468 96.3601 -19.3899 11.331 -44.5661 -18.6701 53.1574 -58.7169 PRESSAVG: 14000 16.2733 -16.4604 6.77061 -16.4604 -14.2257 -21.5592 6.77061 -21.5592 -3.62445 GPRESSAVG: 14000 16.5061 -16.1896 6.83357 -17.1184 -14.1706 -21.4797 6.64638 -21.1525 -3.95502 TIMING: 14000 CPU: 36.5299, 0.00259134/step Wall: 36.5299, 0.00259134/step, 7.18809 hours remaining, 204.820312 MB of memory in use. ENERGY: 14000 611.4692 1773.5452 1735.5472 103.7890 -212110.4995 18137.1248 0.0000 0.0000 34666.1837 -155082.8403 300.6431 -189749.0240 -154989.0671 299.9395 -40.0758 -10.5748 560723.1642 -0.5256 -0.5399 PRESSURE: 15000 -192.45 63.258 63.4487 63.2585 -341.604 0.332778 63.4489 0.33213 -119.831 GPRESSURE: 15000 -153.125 29.825 114.338 -2.38875 -318.432 -11.202 -16.8627 -52.6027 -72.1124 PRESSAVG: 15000 11.3509 30.3606 -25.3128 30.3607 -1.52488 -10.9157 -25.3129 -10.9157 -2.60158 GPRESSAVG: 15000 11.2368 29.4502 -25.3176 30.3933 -1.68749 -10.6459 -25.3894 -11.3098 -2.51619 TIMING: 15000 CPU: 39.117, 0.00258713/step Wall: 39.117, 0.00258713/step, 7.17571 hours remaining, 204.820312 MB of memory in use. ENERGY: 15000 619.4346 1810.4349 1735.5861 98.4764 -212096.3918 18097.3295 0.0000 0.0000 34573.4540 -155161.6763 299.8389 -189735.1303 -155065.6546 299.5506 -217.9620 -181.2231 564018.8207 2.4081 2.3444 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 15000 WRITING COORDINATES TO RESTART FILE AT STEP 15000 FINISHED WRITING RESTART COORDINATES The last position output (seq=15000) takes 0.010 seconds, 204.820 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 15000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=15000) takes 0.005 seconds, 204.945 MB of memory in use PRESSURE: 16000 111.775 -21.2748 101.227 -21.2752 180.31 -111.904 101.229 -111.904 28.7135 GPRESSURE: 16000 168.117 24.5468 129.314 9.52117 193.616 -92.6728 89.0753 -192.03 60.8057 PRESSAVG: 16000 -27.4984 -2.41359 9.30855 -2.41364 -24.1567 -30.2846 9.30857 -30.2846 55.5786 GPRESSAVG: 16000 -27.4339 -1.92384 9.34987 -1.95873 -24.1878 -30.7073 9.28491 -30.0634 55.7736 TIMING: 16000 CPU: 41.7269, 0.00260988/step Wall: 41.7269, 0.00260988/step, 7.23808 hours remaining, 204.945312 MB of memory in use. ENERGY: 16000 586.5345 1830.5000 1718.9426 98.6140 -212636.6798 18392.4702 0.0000 0.0000 34480.6754 -155528.9431 299.0343 -190009.6185 -155438.2213 299.4415 106.9329 140.8462 561181.1381 1.3078 1.3840 LDB: ============= START OF LOAD BALANCING ============== 45.6584 LDB: ============== END OF LOAD BALANCING =============== 45.6586 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 45.6601 LDB: ============= START OF LOAD BALANCING ============== 45.9206 LDB: Largest compute 5841 load 0.024114 is 20.2% of average load 0.119292 LDB: Average compute 0.001333 is 1.1% of average load 0.119292 LDB: TIME 45.9242 LOAD: AVG 0.119292 MAX 0.175357 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 203.395 MB LDB: TIME 45.9246 LOAD: AVG 0.119292 MAX 0.175357 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.527 MB LDB: TIME 45.9247 LOAD: AVG 0.119292 MAX 0.175357 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.527 MB LDB: ============== END OF LOAD BALANCING =============== 45.9266 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 45.931 PRESSURE: 17000 115.052 -54.4773 80.998 -54.478 30.3424 -73.1214 80.9989 -73.1221 145.894 GPRESSURE: 17000 238.021 -131.627 122.918 -115.566 42.7682 -86.6441 7.33752 -67.6663 116.306 PRESSAVG: 17000 -3.87021 -0.277012 16.276 -0.277025 -20.7268 -2.06631 16.276 -2.06628 23.2442 GPRESSAVG: 17000 -4.06778 -0.368838 16.5654 -0.333049 -20.2689 -1.83217 16.3686 -1.97956 23.3469 TIMING: 17000 CPU: 44.3371, 0.00261024/step Wall: 44.3371, 0.00261024/step, 7.23835 hours remaining, 201.562500 MB of memory in use. ENERGY: 17000 590.9680 1758.4734 1736.2076 98.9383 -212258.4719 18180.0524 0.0000 0.0000 34347.1688 -155546.6634 297.8765 -189893.8322 -155454.2068 298.5356 97.0960 132.3652 560369.0249 -0.4509 -0.3299 PRESSURE: 18000 262.67 106.876 -245.071 106.877 179.274 -229.219 -245.073 -229.219 233.202 GPRESSURE: 18000 306.715 114.879 -264.556 157.832 199.769 -146.133 -270.345 -161.828 266.457 PRESSAVG: 18000 4.82514 -2.62972 33.634 -2.6297 -19.5927 24.9338 33.634 24.9338 -4.80312 GPRESSAVG: 18000 5.04335 -2.35013 33.4549 -2.58822 -19.9297 24.905 33.5011 24.7928 -4.58852 TIMING: 18000 CPU: 46.9305, 0.00259341/step Wall: 46.9305, 0.00259341/step, 7.19096 hours remaining, 201.562500 MB of memory in use. ENERGY: 18000 584.9516 1892.8766 1743.1991 106.1569 -212856.6917 18602.2057 0.0000 0.0000 34506.4328 -155420.8690 299.2577 -189927.3018 -155331.3207 298.6382 225.0487 257.6469 560034.7762 -6.5236 -6.4916 PRESSURE: 19000 -231.077 48.5116 -38.1062 48.5114 128.383 172.293 -38.1054 172.292 279.079 GPRESSURE: 19000 -175.704 30.5481 -30.1176 28.3132 94.1154 194.947 46.6956 139.458 351.309 PRESSAVG: 19000 20.4923 -3.1875 8.32586 -3.18751 -2.10743 24.0301 8.32592 24.0301 -35.6459 GPRESSAVG: 19000 20.5657 -3.33792 8.17863 -4.14042 -1.99989 23.5071 8.19603 24.4217 -35.7006 TIMING: 19000 CPU: 49.5298, 0.00259929/step Wall: 49.5298, 0.00259929/step, 7.20654 hours remaining, 201.562500 MB of memory in use. ENERGY: 19000 597.6423 1814.6766 1745.0747 104.8169 -212666.2404 18168.7356 0.0000 0.0000 34481.7235 -155753.5708 299.0434 -190235.2943 -155660.4989 298.9303 58.7950 89.9068 558962.9405 -5.7537 -5.7116 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 20000 WRITING COORDINATES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART COORDINATES The last position output (seq=20000) takes 0.010 seconds, 201.562 MB of memory in use PRESSURE: 20000 28.931 -36.2038 20.8283 -36.2043 -0.535876 -124.338 20.8289 -124.337 20.003 GPRESSURE: 20000 74.0302 10.869 -26.768 -72.8548 79.0358 -83.6277 67.1803 -94.278 -7.81617 PRESSAVG: 20000 16.4589 -8.98776 -1.53525 -8.98772 22.2109 -13.9797 -1.53526 -13.9797 -39.6766 GPRESSAVG: 20000 16.3748 -8.68542 -1.55724 -8.69979 22.5064 -13.4353 -1.04128 -13.8741 -39.7482 TIMING: 20000 CPU: 52.134, 0.00260412/step Wall: 52.134, 0.00260412/step, 7.21919 hours remaining, 201.562500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20000 597.3360 1794.1715 1749.8754 106.6527 -212584.4886 18369.9232 0.0000 0.0000 34353.3122 -155613.2177 297.9297 -189966.5298 -155527.0560 297.8565 16.1327 48.4166 563125.3772 -0.3356 -0.2890 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20000 WRITING VELOCITIES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=20000) takes 0.004 seconds, 201.562 MB of memory in use LDB: ============= START OF LOAD BALANCING ============== 56.0717 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 56.0719 LDB: =============== DONE WITH MIGRATION ================ 56.0733 LDB: ============= START OF LOAD BALANCING ============== 56.3328 LDB: Largest compute 5841 load 0.024026 is 20.1% of average load 0.119433 LDB: Average compute 0.001344 is 1.1% of average load 0.119433 LDB: TIME 56.3363 LOAD: AVG 0.119433 MAX 0.173492 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 202.805 MB LDB: TIME 56.3366 LOAD: AVG 0.119433 MAX 0.173492 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.008 MB LDB: TIME 56.3367 LOAD: AVG 0.119433 MAX 0.173492 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.008 MB LDB: ============== END OF LOAD BALANCING =============== 56.3386 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 56.3431 PRESSURE: 21000 -175.061 115.029 3.51292 115.027 173.441 216.2 3.51309 216.202 147.55 GPRESSURE: 21000 -125.066 46.6649 -94.8245 119.48 159.285 260.365 33.3961 208.078 218.41 PRESSAVG: 21000 4.25706 16.4648 0.896032 16.4648 9.29011 -34.3954 0.89605 -34.3954 -8.40922 GPRESSAVG: 21000 4.20466 16.2871 1.13033 16.1862 9.20166 -34.3586 0.655395 -34.8907 -8.20932 TIMING: 21000 CPU: 54.7419, 0.00260791/step Wall: 54.7419, 0.00260791/step, 7.22899 hours remaining, 201.562500 MB of memory in use. ENERGY: 21000 600.6996 1800.3063 1745.8694 98.6104 -212671.1520 18389.1338 0.0000 0.0000 34541.6380 -155494.8943 299.5630 -190036.5323 -155394.6827 298.7446 48.6433 84.2097 562157.4209 1.7127 1.7323 PRESSURE: 22000 -204.75 -65.8978 -129.912 -65.896 95.6145 69.3427 -129.912 69.3429 31.3201 GPRESSURE: 22000 -144.078 42.1636 -100.92 -155.134 102.462 50.4346 -179.24 35.8929 76.4182 PRESSAVG: 22000 8.70176 -8.68944 -2.4999 -8.68947 31.3905 5.19467 -2.49995 5.19467 -14.101 GPRESSAVG: 22000 8.67915 -8.77047 -2.53462 -8.32469 31.5015 4.87766 -2.49595 5.75358 -14.1266 TIMING: 22000 CPU: 57.3374, 0.00259552/step Wall: 57.3374, 0.00259552/step, 7.19391 hours remaining, 201.562500 MB of memory in use. ENERGY: 22000 575.6817 1806.5102 1710.5568 101.3980 -212076.4271 18064.4614 0.0000 0.0000 34452.0667 -155365.7522 298.7862 -189817.8189 -155272.2695 298.6758 -25.9384 11.6005 561214.3722 8.6638 8.6847 PRESSURE: 23000 2.30118 192.954 137.861 192.954 -126.917 98.6912 137.863 98.6922 191.444 GPRESSURE: 23000 77.2891 141.847 63.5812 189.021 -111.092 69.3201 214.297 197.346 198.267 PRESSAVG: 23000 -22.4342 -25.235 0.972684 -25.235 0.211595 -21.4237 0.97267 -21.4237 5.86495 GPRESSAVG: 23000 -22.3931 -25.3266 0.782297 -25.2773 0.299228 -21.2147 0.986232 -21.0805 5.74679 TIMING: 23000 CPU: 59.9416, 0.00260425/step Wall: 59.9416, 0.00260425/step, 7.21738 hours remaining, 201.562500 MB of memory in use. ENERGY: 23000 571.5663 1737.9459 1741.1960 89.1553 -212560.9795 18359.7390 0.0000 0.0000 34674.3210 -155387.0559 300.7137 -190061.3770 -155298.3570 299.3547 22.2760 54.8216 561348.3836 -5.4526 -5.4490 PRESSURE: 24000 -8.64134 -32.191 122.901 -32.1902 -31.7321 93.3997 122.901 93.3998 114.608 GPRESSURE: 24000 66.9999 58.3338 139.227 -92.7885 1.20527 141.041 140.608 46.9088 97.4299 PRESSAVG: 24000 0.0829621 -4.69618 -9.03888 -4.69618 -13.0562 -19.5126 -9.03886 -19.5126 18.5219 GPRESSAVG: 24000 0.00212587 -4.12051 -8.98768 -4.54875 -13.0189 -19.2106 -9.14486 -19.5824 18.5686 TIMING: 24000 CPU: 62.5465, 0.00260483/step Wall: 62.5465, 0.00260483/step, 7.21828 hours remaining, 201.562500 MB of memory in use. ENERGY: 24000 631.9440 1804.5021 1696.8989 99.6774 -212437.5153 18356.2963 0.0000 0.0000 34388.9130 -155459.2837 298.2385 -189848.1967 -155370.4528 299.1107 24.7448 55.2117 561698.8872 1.8495 1.8506 LDB: ============= START OF LOAD BALANCING ============== 66.4775 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 66.4777 LDB: =============== DONE WITH MIGRATION ================ 66.4793 LDB: ============= START OF LOAD BALANCING ============== 66.74 LDB: Largest compute 5841 load 0.022571 is 18.9% of average load 0.119384 LDB: Average compute 0.001343 is 1.1% of average load 0.119384 LDB: TIME 66.7435 LOAD: AVG 0.119384 MAX 0.171055 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 203.066 MB LDB: TIME 66.7438 LOAD: AVG 0.119384 MAX 0.171055 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.066 MB LDB: TIME 66.7439 LOAD: AVG 0.119384 MAX 0.171055 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.066 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 66.746 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 66.7501 PRESSURE: 25000 115.249 11.4323 111.643 11.4318 106.948 -34.9571 111.643 -34.9551 31.1837 GPRESSURE: 25000 172.623 36.5563 99.9556 -45.0227 139.629 19.3554 102.158 -85.7637 38.4633 PRESSAVG: 25000 23.0149 -49.658 4.25218 -49.658 -36.6205 -15.8236 4.2522 -15.8236 2.04196 GPRESSAVG: 25000 23.2325 -50.2155 4.39022 -49.5536 -36.765 -15.7391 4.0186 -16.4073 1.89327 TIMING: 25000 CPU: 65.1565, 0.00261/step Wall: 65.1565, 0.00261/step, 7.23188 hours remaining, 203.390625 MB of memory in use. ENERGY: 25000 607.5720 1822.3438 1722.3628 97.9948 -212570.5781 18646.2691 0.0000 0.0000 34536.7052 -155137.3305 299.5202 -189674.0357 -155036.0766 299.4178 84.4601 116.9050 562052.6044 -3.8546 -3.8798 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 25000 WRITING COORDINATES TO RESTART FILE AT STEP 25000 FINISHED WRITING RESTART COORDINATES The last position output (seq=25000) takes 0.039 seconds, 203.594 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 25000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=25000) takes 0.004 seconds, 203.719 MB of memory in use PRESSURE: 26000 -323.157 13.0539 53.0552 13.0547 -154.651 92.8182 53.0552 92.8179 300.777 GPRESSURE: 26000 -262.21 75.4234 43.5884 -27.6948 -134.495 78.9804 63.3188 28.5812 317.894 PRESSAVG: 26000 -1.94174 3.46848 8.24083 3.46846 -3.13304 -7.56948 8.24082 -7.5695 39.2186 GPRESSAVG: 26000 -2.00314 4.07996 8.69973 3.32717 -3.31022 -7.81095 8.18318 -7.67481 39.4503 TIMING: 26000 CPU: 67.8005, 0.00264403/step Wall: 67.8005, 0.00264403/step, 7.32544 hours remaining, 203.718750 MB of memory in use. ENERGY: 26000 630.1099 1796.0132 1710.2291 111.4384 -212472.4103 18406.8525 0.0000 0.0000 34524.2348 -155293.5324 299.4121 -189817.7672 -155196.6360 299.9669 -59.0101 -26.2705 563578.0497 11.3813 11.3790 PRESSURE: 27000 -42.7266 -64.3119 -91.6076 -64.3106 -313.468 2.00922 -91.608 2.00776 -97.5388 GPRESSURE: 27000 -53.8085 -21.0799 -50.2929 -125.785 -295.726 42.8026 -48.6311 -35.7837 -8.53172 PRESSAVG: 27000 -26.4654 3.36907 -11.2959 3.36908 -21.4657 1.74079 -11.2959 1.74079 46.8814 GPRESSAVG: 27000 -26.4221 3.63233 -11.9669 3.7027 -21.2536 1.9242 -11.2378 1.75483 46.8214 TIMING: 27000 CPU: 70.4062, 0.00260574/step Wall: 70.4062, 0.00260574/step, 7.21861 hours remaining, 203.718750 MB of memory in use. ENERGY: 27000 591.7711 1790.6510 1718.2300 107.2692 -211634.8547 17916.6934 0.0000 0.0000 34540.1912 -154970.0488 299.5505 -189510.2400 -154879.7903 300.2751 -151.2444 -119.3554 562853.1770 -0.3499 -0.2848 PRESSURE: 28000 -69.2643 -157.103 -159.64 -157.104 31.4541 53.0793 -159.641 53.077 -67.7998 GPRESSURE: 28000 -65.0648 -138.429 -152.427 -167.975 106.477 74.7034 -98.5951 30.5004 -64.8612 PRESSAVG: 28000 -25.8665 21.464 -0.696966 21.464 -8.22485 -10.969 -0.697015 -10.969 32.2407 GPRESSAVG: 28000 -26.0479 21.3142 -0.395734 21.6823 -8.19656 -11.2329 -0.887058 -10.6417 32.193 TIMING: 28000 CPU: 73.0098, 0.00260354/step Wall: 73.0098, 0.00260354/step, 7.21179 hours remaining, 203.718750 MB of memory in use. ENERGY: 28000 604.5363 1768.7469 1737.1228 101.9124 -212226.5895 18276.3250 0.0000 0.0000 34624.9473 -155112.9988 300.2855 -189737.9462 -155014.1134 300.1705 -35.2034 -7.8164 561909.4246 -0.6169 -0.6838 LDB: ============= START OF LOAD BALANCING ============== 76.9447 LDB: ============== END OF LOAD BALANCING =============== 76.9448 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 76.9466 LDB: ============= START OF LOAD BALANCING ============== 77.2075 LDB: Largest compute 5840 load 0.023358 is 19.6% of average load 0.119449 LDB: Average compute 0.001344 is 1.1% of average load 0.119449 LDB: TIME 77.2111 LOAD: AVG 0.119449 MAX 0.170509 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 202.43 MB LDB: TIME 77.2114 LOAD: AVG 0.119449 MAX 0.170509 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 202.449 MB LDB: TIME 77.2115 LOAD: AVG 0.119449 MAX 0.170509 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 202.449 MB LDB: ============== END OF LOAD BALANCING =============== 77.2134 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 77.2176 PRESSURE: 29000 203.817 -35.32 -76.9752 -35.32 44.6206 -44.147 -76.975 -44.1479 299.15 GPRESSURE: 29000 192.546 -56.3068 -41.2048 -22.1952 58.6478 -83.7959 -148.196 -109.524 394.529 PRESSAVG: 29000 28.7842 6.14188 2.99013 6.14188 -23.5368 40.0632 2.99014 40.0632 -3.60674 GPRESSAVG: 29000 28.5505 6.02137 3.11605 6.34087 -23.4427 40.2391 2.99704 39.729 -3.52117 TIMING: 29000 CPU: 75.6276, 0.00261781/step Wall: 75.6276, 0.00261781/step, 7.2506 hours remaining, 202.136719 MB of memory in use. ENERGY: 29000 549.6424 1789.3725 1722.5689 105.5021 -212867.7320 18581.7710 0.0000 0.0000 34700.3549 -155418.5203 300.9395 -190118.8751 -155332.0881 299.5154 182.5294 215.2409 561783.6476 0.5469 0.5289 PRESSURE: 30000 137.344 -24.3233 -34.605 -24.3241 101.299 303.081 -34.6062 303.082 -67.5012 GPRESSURE: 30000 197.526 -21.616 -7.83441 -42.3305 96.4397 394.212 -40.5777 214.271 -30.1375 PRESSAVG: 30000 1.98731 -18.967 -2.31405 -18.967 -11.1375 4.10679 -2.31407 4.10678 28.8985 GPRESSAVG: 30000 1.82495 -19.1925 -1.96995 -19.0686 -11.1411 4.00714 -2.40868 4.16019 29.128 TIMING: 30000 CPU: 78.226, 0.00259843/step Wall: 78.226, 0.00259843/step, 7.1962 hours remaining, 202.339844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 30000 610.8235 1793.6201 1735.4911 97.7089 -212279.5475 18219.4152 0.0000 0.0000 34380.6720 -155441.8167 298.1670 -189822.4887 -155346.5523 298.9383 57.0471 87.9428 561095.1315 6.5828 6.6039 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 30000 WRITING COORDINATES TO RESTART FILE AT STEP 30000 FINISHED WRITING RESTART COORDINATES The last position output (seq=30000) takes 0.009 seconds, 202.340 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 30000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 31000 -105.338 -152.689 -18.1813 -152.69 -165.377 -134.537 -18.1808 -134.538 203.719 GPRESSURE: 31000 -84.5845 -163.956 -51.1176 -146.807 -113.774 -140.935 -32.3749 -120.042 228.509 PRESSAVG: 31000 18.9328 -10.5473 -11.3311 -10.5473 -26.9527 0.565196 -11.331 0.565183 10.8227 GPRESSAVG: 31000 18.9221 -10.5641 -11.2588 -10.6765 -26.8987 0.622698 -11.1588 0.514903 10.5441 TIMING: 31000 CPU: 80.8396, 0.00261358/step Wall: 80.8396, 0.00261358/step, 7.23744 hours remaining, 203.656250 MB of memory in use. ENERGY: 31000 627.5766 1722.4049 1739.0228 99.7986 -212398.8890 18164.3310 0.0000 0.0000 34651.8709 -155393.8842 300.5190 -190045.7551 -155301.1340 299.3774 -22.3316 10.0501 561733.4382 0.9343 0.8558 PRESSURE: 32000 31.0805 138.379 73.6847 138.378 -214.76 27.2057 73.6852 27.2062 -260.043 GPRESSURE: 32000 44.9322 190.828 65.8266 43.6118 -163.132 70.9256 48.0078 30.7442 -218.643 PRESSAVG: 32000 11.4589 -5.23885 -5.32789 -5.23888 -3.64752 -5.93439 -5.32792 -5.93441 -15.2579 GPRESSAVG: 32000 11.6874 -5.3688 -5.33781 -5.08405 -3.96193 -5.86496 -5.39021 -6.01809 -15.256 TIMING: 32000 CPU: 83.4412, 0.00260163/step Wall: 83.4412, 0.00260163/step, 7.20363 hours remaining, 203.656250 MB of memory in use. ENERGY: 32000 597.0271 1824.6170 1737.9364 91.6072 -211944.2588 17992.4402 0.0000 0.0000 34528.8853 -155171.7455 299.4524 -189700.6308 -155067.0489 299.2243 -147.9076 -112.2812 563392.6704 -2.4822 -2.5102 LDB: ============= START OF LOAD BALANCING ============== 87.3748 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 87.375 LDB: =============== DONE WITH MIGRATION ================ 87.3765 LDB: ============= START OF LOAD BALANCING ============== 87.6377 LDB: Largest compute 5840 load 0.022759 is 19.1% of average load 0.119449 LDB: Average compute 0.001336 is 1.1% of average load 0.119449 LDB: TIME 87.6413 LOAD: AVG 0.119449 MAX 0.172836 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.77 MB LDB: TIME 87.6417 LOAD: AVG 0.119449 MAX 0.172836 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.914 MB LDB: TIME 87.6417 LOAD: AVG 0.119449 MAX 0.172836 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.914 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 87.6437 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 87.6483 PRESSURE: 33000 -1.5996 -125.449 138.536 -125.449 -165.429 54.9688 138.536 54.9697 114.649 GPRESSURE: 33000 10.6285 -177.369 172.383 -176.187 -104.13 120.082 63.691 54.099 130.543 PRESSAVG: 33000 18.6083 5.73215 17.7574 5.73215 -18.5376 7.15224 17.7575 7.15228 8.94007 GPRESSAVG: 33000 18.5697 5.69665 18.1685 5.8228 -18.5095 7.27181 18.1328 6.90176 9.01219 TIMING: 33000 CPU: 86.0625, 0.0026213/step Wall: 86.0625, 0.0026213/step, 7.25736 hours remaining, 204.257812 MB of memory in use. ENERGY: 33000 598.1102 1793.0329 1735.3800 87.3558 -212081.1498 18240.3505 0.0000 0.0000 34596.1621 -155030.7584 300.0359 -189626.9205 -154930.9118 299.9743 -17.4601 12.3470 562996.3121 3.0036 3.0241 PRESSURE: 34000 99.174 -130.038 114.581 -130.038 -72.8443 -36.9133 114.581 -36.9137 -71.8513 GPRESSURE: 34000 139.371 -76.8971 54.8492 -168.026 -87.6163 25.1677 63.4153 -47.6387 11.2389 PRESSAVG: 34000 14.2523 2.59541 13.8961 2.59545 -22.5669 -3.36612 13.8962 -3.36611 5.16851 GPRESSAVG: 34000 14.3578 2.66897 13.6319 2.84835 -22.6652 -3.43612 13.4846 -3.49462 4.98335 TIMING: 34000 CPU: 88.6586, 0.00259605/step Wall: 88.6586, 0.00259605/step, 7.18674 hours remaining, 204.257812 MB of memory in use. ENERGY: 34000 639.0161 1773.2069 1739.0397 113.0433 -212057.9598 18185.0749 0.0000 0.0000 34611.1019 -154997.4770 300.1654 -189608.5790 -154904.1795 300.3770 -15.1739 20.9979 562072.8902 -1.0487 -1.1080 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 35000 WRITING COORDINATES TO RESTART FILE AT STEP 35000 FINISHED WRITING RESTART COORDINATES The last position output (seq=35000) takes 0.010 seconds, 204.258 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 35000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 35000 150.757 39.7145 -14.3609 39.7143 6.41235 37.1344 -14.3608 37.1348 -71.5029 GPRESSURE: 35000 222.276 34.756 -20.4951 -23.1512 -19.5937 3.93201 -53.3878 -26.2026 -31.9765 PRESSAVG: 35000 -7.42231 27.3958 9.92257 27.3958 5.06934 5.89117 9.92259 5.89113 11.037 GPRESSAVG: 35000 -7.76541 27.4527 10.2433 27.0072 5.35176 5.7463 9.95301 6.05318 10.9727 TIMING: 35000 CPU: 91.2766, 0.00261803/step Wall: 91.2766, 0.00261803/step, 7.24685 hours remaining, 204.257812 MB of memory in use. ENERGY: 35000 597.2725 1791.8324 1738.1370 100.5812 -211902.2300 18163.6276 0.0000 0.0000 34468.9630 -155041.8163 298.9327 -189510.7794 -154948.7012 299.7777 28.5555 56.9019 562606.8849 2.8947 2.8530 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35000 PRESSURE: 36000 137.459 10.912 97.1725 10.9104 57.4041 107.165 97.174 107.164 -11.9651 GPRESSURE: 36000 177.475 54.8502 91.4893 32.8124 98.731 86.964 82.4894 111.94 3.89289 PRESSAVG: 36000 4.81006 35.1813 -3.0511 35.1813 11.9102 40.3455 -3.05106 40.3455 -8.30547 GPRESSAVG: 36000 4.928 34.761 -3.34377 35.6949 11.5485 40.2295 -3.02168 40.2615 -8.08332 TIMING: 36000 CPU: 93.8767, 0.00260012/step Wall: 93.8767, 0.00260012/step, 7.19657 hours remaining, 204.257812 MB of memory in use. ENERGY: 36000 599.6493 1730.2707 1699.3884 94.3232 -212510.1256 18330.7763 0.0000 0.0000 34657.5706 -155398.1471 300.5684 -190055.7177 -155302.4929 299.3817 60.9659 93.3662 559321.0364 2.8049 2.7977 LDB: ============= START OF LOAD BALANCING ============== 97.8078 LDB: ============== END OF LOAD BALANCING =============== 97.808 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 97.8096 LDB: ============= START OF LOAD BALANCING ============== 98.0692 LDB: Largest compute 5841 load 0.022790 is 19.1% of average load 0.119403 LDB: Average compute 0.001338 is 1.1% of average load 0.119403 LDB: TIME 98.0727 LOAD: AVG 0.119403 MAX 0.171766 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.309 MB LDB: TIME 98.073 LOAD: AVG 0.119403 MAX 0.171766 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.309 MB LDB: TIME 98.0731 LOAD: AVG 0.119403 MAX 0.171766 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.309 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 98.0749 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 98.0791 PRESSURE: 37000 -54.5015 -211.649 47.7227 -211.65 -26.3396 93.9229 47.7227 93.9212 121.639 GPRESSURE: 37000 -14.871 -242.735 85.136 -188.125 36.3209 117.613 77.6275 103.88 119.447 PRESSAVG: 37000 10.1337 -4.92939 2.65226 -4.9294 -4.198 7.71409 2.65224 7.71414 0.106092 GPRESSAVG: 37000 10.0328 -4.2375 2.56603 -5.75393 -3.74231 7.74624 2.68467 7.63019 -0.220297 TIMING: 37000 CPU: 96.4925, 0.00261576/step Wall: 96.4925, 0.00261576/step, 7.23913 hours remaining, 204.230469 MB of memory in use. ENERGY: 37000 582.6047 1759.2365 1718.5622 91.0657 -212120.0314 18142.9249 0.0000 0.0000 34509.8685 -155315.7689 299.2875 -189825.6374 -155222.9906 299.3475 13.5994 46.9658 562890.0028 2.0139 2.0234 PRESSURE: 38000 6.61065 139.893 146.863 139.893 -138.756 9.52622 146.863 9.52517 9.76633 GPRESSURE: 38000 4.0988 128.745 67.2359 100.539 -103.968 -10.231 144.534 -31.7782 81.0963 PRESSAVG: 38000 11.2738 -30.3697 -30.8357 -30.3697 16.7853 5.59486 -30.8357 5.59491 -43.2627 GPRESSAVG: 38000 11.1602 -30.536 -30.6882 -29.9332 16.4498 5.63577 -30.7287 5.33244 -43.0785 TIMING: 38000 CPU: 99.0949, 0.0026024/step Wall: 99.0949, 0.0026024/step, 7.20141 hours remaining, 204.359375 MB of memory in use. ENERGY: 38000 618.4890 1808.2831 1681.1621 94.8421 -212018.3828 18123.7158 0.0000 0.0000 34609.5615 -155082.3293 300.1521 -189691.8907 -154985.7054 299.6097 -40.7931 -6.2576 562255.3993 -5.0678 -5.1562 PRESSURE: 39000 2.58942 9.29509 99.3591 9.29462 -121.581 25.4956 99.3603 25.4952 -58.8669 GPRESSURE: 39000 110.763 64.2972 121.826 22.5781 -158.498 9.46661 79.333 134.753 -14.5102 PRESSAVG: 39000 -5.59845 -5.94409 18.8943 -5.9441 -19.0196 -10.248 18.8943 -10.248 32.3558 GPRESSAVG: 39000 -5.37219 -5.99494 18.9956 -5.78903 -19.2206 -10.3238 18.3806 -10.1111 32.372 TIMING: 39000 CPU: 101.687, 0.0025925/step Wall: 101.687, 0.0025925/step, 7.1733 hours remaining, 204.359375 MB of memory in use. ENERGY: 39000 574.4715 1762.5102 1706.1070 109.8694 -212014.1622 18031.4209 0.0000 0.0000 34461.1465 -155368.6367 298.8649 -189829.7832 -155279.8466 299.7432 -59.2861 -20.7483 562553.7682 2.5792 2.5931 PRESSURE: 40000 -29.2415 -33.9051 -70.6059 -33.9059 -33.6368 56.9995 -70.6054 56.9989 -97.6916 GPRESSURE: 40000 71.1 -49.6061 -83.5291 13.4822 -28.5797 2.52943 -81.6091 54.4212 -98.4168 PRESSAVG: 40000 -6.73223 -18.55 -7.38703 -18.5501 -13.4434 28.3788 -7.38703 28.3788 25.3839 GPRESSAVG: 40000 -6.95448 -18.4697 -7.11783 -18.5043 -13.062 28.4715 -7.51279 28.2348 25.4808 TIMING: 40000 CPU: 104.288, 0.0026006/step Wall: 104.288, 0.0026006/step, 7.19498 hours remaining, 204.359375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40000 605.6890 1813.3445 1754.8114 98.5687 -212554.2146 18358.2621 0.0000 0.0000 34362.8594 -155560.6795 298.0125 -189923.5389 -155467.1300 298.5507 -53.5233 -18.6322 561062.8623 1.7361 1.8214 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 40000 WRITING COORDINATES TO RESTART FILE AT STEP 40000 FINISHED WRITING RESTART COORDINATES The last position output (seq=40000) takes 0.233 seconds, 204.359 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 40000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 108.463 LDB: ============== END OF LOAD BALANCING =============== 108.463 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 108.464 LDB: ============= START OF LOAD BALANCING ============== 108.724 LDB: Largest compute 5841 load 0.024597 is 20.6% of average load 0.119393 LDB: Average compute 0.001328 is 1.1% of average load 0.119393 LDB: TIME 108.727 LOAD: AVG 0.119393 MAX 0.172831 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.516 MB LDB: TIME 108.728 LOAD: AVG 0.119393 MAX 0.172831 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.719 MB LDB: TIME 108.728 LOAD: AVG 0.119393 MAX 0.172831 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.719 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 108.73 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 108.734 PRESSURE: 41000 268.775 13.9534 -10.1064 13.9542 80.4775 -12.7584 -10.1074 -12.7568 105.593 GPRESSURE: 41000 326.085 -39.9761 -40.2189 64.3614 98.8127 -32.5167 -0.011823 -25.5957 126.002 PRESSAVG: 41000 6.86265 -12.6222 -16.5171 -12.6222 30.2736 22.2387 -16.5171 22.2387 -27.0624 GPRESSAVG: 41000 7.15973 -12.7006 -17.0417 -12.1997 29.9927 22.0012 -16.0123 22.6792 -27.2045 TIMING: 41000 CPU: 107.139, 0.00285129/step Wall: 107.139, 0.00285129/step, 7.88778 hours remaining, 204.519531 MB of memory in use. ENERGY: 41000 616.9845 1768.8693 1737.6893 105.1816 -212792.0150 18518.2100 0.0000 0.0000 34727.0831 -155317.9973 301.1713 -190045.0804 -155232.9634 298.3875 151.6152 183.6331 560332.5090 3.3580 3.3160 PRESSURE: 42000 80.8078 49.1094 -44.6672 49.108 119.657 -2.77839 -44.6656 -2.77704 -23.6688 GPRESSURE: 42000 150.235 15.5261 9.6125 67.0459 173.606 -44.9427 -149.276 -37.095 -39.1974 PRESSAVG: 42000 5.34202 9.10148 -7.78623 9.10149 -11.3722 6.93891 -7.78621 6.93891 7.32107 GPRESSAVG: 42000 5.38057 9.7615 -7.51614 8.56223 -11.5618 7.02281 -8.22598 6.99373 7.42227 TIMING: 42000 CPU: 109.736, 0.00259664/step Wall: 109.736, 0.00259664/step, 7.18259 hours remaining, 204.722656 MB of memory in use. ENERGY: 42000 601.7590 1829.9335 1744.4243 97.1732 -212317.7583 18405.9486 0.0000 0.0000 34451.1049 -155187.4148 298.7778 -189638.5197 -155095.0496 299.5026 58.9322 94.8811 562283.2789 0.4303 0.4137 PRESSURE: 43000 41.9697 -12.7855 81.855 -12.7851 239.593 24.3884 81.8546 24.3896 67.5926 GPRESSURE: 43000 75.7488 -7.75959 58.3764 -77.1052 279.687 1.66885 97.1936 57.311 86.8234 PRESSAVG: 43000 -14.0693 -7.35586 -3.10273 -7.35586 56.4527 -19.0392 -3.10271 -19.0392 -35.9464 GPRESSAVG: 43000 -14.6374 -7.76628 -3.23619 -7.43974 56.3541 -18.5523 -3.14322 -19.402 -35.5264 TIMING: 43000 CPU: 112.332, 0.00259604/step Wall: 112.332, 0.00259604/step, 7.18021 hours remaining, 204.722656 MB of memory in use. ENERGY: 43000 610.6012 1814.8828 1722.3320 105.1865 -212207.4287 18255.5627 0.0000 0.0000 34832.7146 -154866.1488 302.0874 -189698.8634 -154769.5956 300.4107 116.3851 147.4197 560815.0387 2.1457 2.0634 PRESSURE: 44000 243.871 -111.902 -56.9553 -111.901 74.7428 -79.2173 -56.955 -79.2171 -28.5429 GPRESSURE: 44000 240.569 -94.7009 -125.403 -67.4292 125.9 -117.3 0.11595 67.7022 16.6617 PRESSAVG: 44000 8.42006 7.26843 23.6554 7.26845 -3.94721 -1.77424 23.6554 -1.77423 -5.60108 GPRESSAVG: 44000 8.69957 6.75974 23.7486 7.73989 -3.80109 -2.00995 23.6218 -1.81841 -5.67625 TIMING: 44000 CPU: 114.926, 0.00259436/step Wall: 114.926, 0.00259436/step, 7.17484 hours remaining, 204.722656 MB of memory in use. ENERGY: 44000 616.5709 1807.6521 1768.5055 112.7270 -212244.4847 18406.8297 0.0000 0.0000 34636.0322 -154896.1674 300.3816 -189532.1996 -154799.9340 300.6166 96.6902 127.7100 562414.9190 -0.3761 -0.2593 LDB: ============= START OF LOAD BALANCING ============== 118.857 LDB: ============== END OF LOAD BALANCING =============== 118.857 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 118.859 LDB: ============= START OF LOAD BALANCING ============== 119.119 LDB: Largest compute 5841 load 0.025626 is 21.4% of average load 0.119532 LDB: Average compute 0.001338 is 1.1% of average load 0.119532 LDB: TIME 119.122 LOAD: AVG 0.119532 MAX 0.174039 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.031 MB LDB: TIME 119.123 LOAD: AVG 0.119532 MAX 0.174039 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.031 MB LDB: TIME 119.123 LOAD: AVG 0.119532 MAX 0.174039 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.031 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 119.125 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 119.129 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 45000 WRITING COORDINATES TO RESTART FILE AT STEP 45000 FINISHED WRITING RESTART COORDINATES The last position output (seq=45000) takes 0.010 seconds, 204.703 MB of memory in use PRESSURE: 45000 100.932 14.2767 36.1694 14.2769 111.695 19.2721 36.1697 19.2722 320.809 GPRESSURE: 45000 120.971 33.1431 1.0693 40.3085 182.181 50.8179 16.2844 3.47775 326.264 PRESSAVG: 45000 8.67152 -42.6843 10.3001 -42.6843 0.146313 -7.69312 10.3001 -7.69312 -10.5817 GPRESSAVG: 45000 8.81102 -42.2718 10.3527 -42.9172 -0.079931 -7.845 10.434 -7.46107 -10.6569 TIMING: 45000 CPU: 117.551, 0.00262443/step Wall: 117.551, 0.00262443/step, 7.25729 hours remaining, 204.828125 MB of memory in use. ENERGY: 45000 606.7529 1742.8751 1765.3440 102.7753 -212717.7172 18598.6431 0.0000 0.0000 34648.3193 -155253.0075 300.4882 -189901.3268 -155159.8239 300.2619 177.8119 209.8055 560456.5243 -0.5879 -0.6419 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45000 WRITING VELOCITIES TO RESTART FILE AT STEP 45000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46000 416.818 19.7668 18.4875 19.7672 89.6098 106.836 18.4863 106.834 313.336 GPRESSURE: 46000 451.542 -19.2909 -36.873 20.1419 138.041 48.7394 95.7371 14.947 330.189 PRESSAVG: 46000 -3.61813 3.29436 0.140049 3.29439 -18.3267 -5.78614 0.140014 -5.78612 24.9992 GPRESSAVG: 46000 -3.81019 3.55688 -0.216037 3.32123 -18.2911 -6.02844 0.645966 -5.49068 25.0592 TIMING: 46000 CPU: 120.145, 0.00259473/step Wall: 120.145, 0.00259473/step, 7.17443 hours remaining, 204.828125 MB of memory in use. ENERGY: 46000 602.9054 1787.4873 1714.0486 100.8715 -212623.4590 18530.7685 0.0000 0.0000 34409.7953 -155477.5824 298.4196 -189887.3777 -155383.4885 298.9642 273.2545 306.5907 561154.6646 1.0181 0.9860 PRESSURE: 47000 278.254 88.6116 0.961357 88.6127 38.6911 3.34814 0.961996 3.34939 21.2406 GPRESSURE: 47000 266.356 171.487 -37.5471 52.7814 153.692 -22.4929 -21.6745 -44.2138 13.1959 PRESSAVG: 47000 -6.17 23.7912 -6.88576 23.7913 -13.8536 -4.0356 -6.88578 -4.03561 16.8442 GPRESSAVG: 47000 -6.05564 23.3372 -6.61298 24.0462 -13.8719 -3.67144 -7.07985 -4.6946 16.8241 TIMING: 47000 CPU: 122.733, 0.00258709/step Wall: 122.733, 0.00258709/step, 7.15259 hours remaining, 204.828125 MB of memory in use. ENERGY: 47000 574.0683 1756.0381 1723.5552 91.3106 -212334.6122 18248.9112 0.0000 0.0000 34471.7615 -155468.9672 298.9570 -189940.7288 -155375.6900 298.8353 112.7287 144.4146 559872.1917 -1.0598 -1.0345 PRESSURE: 48000 -1.52043 97.6662 125.392 97.6661 -287.112 -181.339 125.39 -181.338 -65.8755 GPRESSURE: 48000 43.2165 106.643 13.4977 88.6149 -205.501 -184.242 79.7 -131.685 -90.1649 PRESSAVG: 48000 -2.67987 22.8261 12.0616 22.8261 14.8098 -17.6873 12.0616 -17.6873 -1.00359 GPRESSAVG: 48000 -2.8098 22.9208 12.4185 22.7448 14.9243 -17.6818 11.2342 -17.3222 -1.04113 TIMING: 48000 CPU: 125.319, 0.00258642/step Wall: 125.319, 0.00258642/step, 7.15001 hours remaining, 204.828125 MB of memory in use. ENERGY: 48000 606.8933 1773.6592 1734.1337 100.5418 -212320.1302 18106.2217 0.0000 0.0000 34716.6672 -155282.0133 301.0809 -189998.6805 -155187.3809 299.4287 -118.1694 -84.1499 562386.4284 3.7088 3.6911 LDB: ============= START OF LOAD BALANCING ============== 129.251 LDB: ============== END OF LOAD BALANCING =============== 129.252 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 129.253 LDB: ============= START OF LOAD BALANCING ============== 129.515 LDB: Largest compute 5841 load 0.023180 is 19.4% of average load 0.119504 LDB: Average compute 0.001343 is 1.1% of average load 0.119504 LDB: TIME 129.518 LOAD: AVG 0.119504 MAX 0.175423 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.387 MB LDB: TIME 129.519 LOAD: AVG 0.119504 MAX 0.175423 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.391 MB LDB: TIME 129.519 LOAD: AVG 0.119504 MAX 0.175423 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.391 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 129.521 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 129.525 PRESSURE: 49000 -101.205 -61.5188 -11.8293 -61.5198 262.938 -8.02628 -11.8307 -8.0264 -113.279 GPRESSURE: 49000 -63.8976 -187.75 -36.6171 -2.45098 282.242 2.73346 -8.79163 -28.1988 -57.6986 PRESSAVG: 49000 1.43778 -18.8011 43.6829 -18.8011 9.89541 41.4547 43.6828 41.4546 -6.40842 GPRESSAVG: 49000 1.39615 -18.4835 43.8392 -19.3192 9.99501 41.4049 43.9847 41.4305 -6.496 TIMING: 49000 CPU: 127.931, 0.0026124/step Wall: 127.931, 0.0026124/step, 7.22111 hours remaining, 204.199219 MB of memory in use. ENERGY: 49000 599.4261 1803.6917 1701.5132 101.0681 -212595.0867 18337.7082 0.0000 0.0000 34834.2753 -155217.4040 302.1009 -190051.6793 -155116.0086 299.3332 16.1513 53.5485 562368.4302 1.6416 1.6317 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 50000 WRITING COORDINATES TO RESTART FILE AT STEP 50000 FINISHED WRITING RESTART COORDINATES The last position output (seq=50000) takes 0.010 seconds, 204.402 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 50000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 50000 -15.8988 -156.218 -10.2848 -156.217 -69.677 134.371 -10.2837 134.369 -116.721 GPRESSURE: 50000 8.17563 -177.561 -18.0701 -196.192 -31.0434 119.394 59.031 141.767 -97.4652 PRESSAVG: 50000 -19.5507 17.3349 -12.0413 17.3349 27.3002 20.8949 -12.0413 20.8949 9.58647 GPRESSAVG: 50000 -19.5655 17.2184 -12.3863 17.1166 27.3137 20.7956 -11.7047 20.7651 9.57068 TIMING: 50000 CPU: 130.544, 0.00261306/step Wall: 130.544, 0.00261306/step, 7.2222 hours remaining, 204.527344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 50000 633.4288 1834.9600 1715.2460 101.9695 -212438.6856 18257.3693 0.0000 0.0000 34603.4553 -155292.2567 300.0991 -189895.7119 -155202.0600 300.2029 -67.4322 -40.1110 561806.3744 5.7787 5.7729 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50000 PRESSURE: 51000 -137.11 -106.629 35.3489 -106.629 -342.269 -104.711 35.3485 -104.711 -365.496 GPRESSURE: 51000 -80.5122 -124.053 62.1078 -26.18 -316.064 -31.6617 38.2796 -121.627 -356.577 PRESSAVG: 51000 4.98626 -8.13515 27.0625 -8.13516 -11.997 1.46003 27.0625 1.46003 15.2939 GPRESSAVG: 51000 4.87968 -8.31367 27.2362 -7.50054 -11.9709 1.46184 26.5974 1.45057 15.2051 TIMING: 51000 CPU: 133.14, 0.00259524/step Wall: 133.14, 0.00259524/step, 7.17224 hours remaining, 204.527344 MB of memory in use. ENERGY: 51000 603.7489 1791.3477 1728.6719 106.8634 -211960.6945 17738.0751 0.0000 0.0000 34592.6263 -155399.3611 300.0052 -189991.9874 -155302.5827 299.4918 -281.6248 -251.0512 562220.3926 2.7610 2.7046 PRESSURE: 52000 -98.6499 107.808 85.4705 107.808 89.5858 -136.849 85.47 -136.848 7.0771 GPRESSURE: 52000 -111.46 42.3766 51.3025 107.369 150.193 -125.333 138.316 -84.7602 52.1352 PRESSAVG: 52000 -27.973 -13.1177 7.96985 -13.1177 31.582 -9.03621 7.96983 -9.03618 -3.09461 GPRESSAVG: 52000 -27.8707 -13.0712 7.84788 -13.2332 31.0702 -9.04738 8.29811 -8.88787 -2.62768 TIMING: 52000 CPU: 135.734, 0.00259433/step Wall: 135.734, 0.00259433/step, 7.16899 hours remaining, 204.527344 MB of memory in use. ENERGY: 52000 597.2423 1862.2185 1731.1336 102.6913 -212146.0264 18133.0404 0.0000 0.0000 34422.9824 -155296.7180 298.5340 -189719.7004 -155200.2043 299.3126 -0.6623 30.2893 561445.4695 0.1715 0.1906 LDB: ============= START OF LOAD BALANCING ============== 139.666 LDB: ============== END OF LOAD BALANCING =============== 139.666 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 139.668 LDB: ============= START OF LOAD BALANCING ============== 139.929 LDB: Largest compute 5841 load 0.022883 is 19.2% of average load 0.119431 LDB: Average compute 0.001343 is 1.1% of average load 0.119431 LDB: TIME 139.933 LOAD: AVG 0.119431 MAX 0.173676 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.328 MB LDB: TIME 139.933 LOAD: AVG 0.119431 MAX 0.173676 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.332 MB LDB: TIME 139.933 LOAD: AVG 0.119431 MAX 0.173676 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.332 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 139.935 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 139.939 PRESSURE: 53000 -51.2467 36.9267 -31.6203 36.9251 99.517 -165.959 -31.6208 -165.958 -73.5787 GPRESSURE: 53000 -30.9072 77.5557 -45.5525 11.7169 118.947 -98.1259 -14.1425 -171.82 -6.51988 PRESSAVG: 53000 -43.5208 -2.73948 -23.5804 -2.73944 51.3143 -15.5197 -23.5804 -15.5196 1.21656 GPRESSAVG: 53000 -43.3964 -2.57543 -23.0039 -3.09484 51.4635 -15.5087 -23.7219 -15.7139 0.927539 TIMING: 53000 CPU: 138.344, 0.00261027/step Wall: 138.344, 0.00261027/step, 7.21232 hours remaining, 203.390625 MB of memory in use. ENERGY: 53000 595.5507 1824.1343 1744.2319 116.0140 -212589.5245 18230.9002 0.0000 0.0000 34617.3710 -155461.3225 300.2198 -190078.6936 -155358.0368 299.9698 -8.4362 27.1733 561268.0258 3.0034 2.9982 PRESSURE: 54000 -38.3477 -17.0333 -114.434 -17.0332 -82.5156 61.5962 -114.433 61.5963 79.2875 GPRESSURE: 54000 -40.7618 28.5373 -44.7179 6.47488 -11.3901 49.3127 -100.263 76.1742 107.284 PRESSAVG: 54000 -36.0837 23.441 18.7516 23.441 44.3837 -6.38876 18.7516 -6.38877 -14.234 GPRESSAVG: 54000 -35.7194 23.5687 18.6293 23.8164 44.5299 -6.35301 19.1 -6.29919 -14.2198 TIMING: 54000 CPU: 140.944, 0.00259937/step Wall: 140.944, 0.00259937/step, 7.18147 hours remaining, 203.593750 MB of memory in use. ENERGY: 54000 562.3003 1790.1358 1678.1273 106.0082 -212197.8757 18029.2234 0.0000 0.0000 34725.5505 -155306.5303 301.1580 -190032.0807 -155214.6411 299.5353 -13.8586 18.3774 560784.1475 -1.9780 -1.8031 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 55000 WRITING COORDINATES TO RESTART FILE AT STEP 55000 FINISHED WRITING RESTART COORDINATES PRESSURE: 55000 -430.404 44.6166 33.5206 44.6161 -109.414 -76.0743 33.5209 -76.0739 25.9494 GPRESSURE: 55000 -383.84 60.7445 20.551 90.5797 -90.5433 40.4729 7.89902 -132.805 64.369 PRESSAVG: 55000 12.2138 -9.55797 -11.7553 -9.55797 7.74982 -33.7862 -11.7553 -33.7863 -19.7514 GPRESSAVG: 55000 12.1735 -10.0521 -11.9802 -9.71609 7.88033 -34.107 -11.7728 -34.0318 -19.6377 TIMING: 55000 CPU: 143.659, 0.00271506/step Wall: 143.659, 0.00271506/step, 7.50035 hours remaining, 203.593750 MB of memory in use. ENERGY: 55000 617.8005 1816.7797 1731.9095 106.8669 -212463.1539 18171.4481 0.0000 0.0000 34652.5912 -155365.7579 300.5252 -190018.3491 -155271.3004 299.5205 -171.2895 -136.6714 561322.4629 0.0707 0.1387 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55000 WRITING VELOCITIES TO RESTART FILE AT STEP 55000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 56000 47.0349 -46.5963 -141.211 -46.5969 -84.5001 18.7656 -141.212 18.7668 -239.863 GPRESSURE: 56000 100.233 -14.628 -173.334 -132.722 -36.6592 -19.6715 -154.648 88.6644 -251.883 PRESSAVG: 56000 -9.70032 14.9163 -7.05647 14.9163 11.7352 5.51117 -7.05647 5.51112 -2.13719 GPRESSAVG: 56000 -9.67455 14.9351 -6.9456 15.1889 11.6531 5.328 -6.93086 5.80684 -2.14106 TIMING: 56000 CPU: 146.259, 0.00260076/step Wall: 146.259, 0.00260076/step, 7.18387 hours remaining, 204.054688 MB of memory in use. ENERGY: 56000 602.8543 1741.5101 1717.2994 101.3562 -211954.8555 18022.7059 0.0000 0.0000 34449.2406 -155319.8888 298.7617 -189769.1294 -155232.8317 298.8582 -92.4427 -62.7699 561921.3878 -0.0341 -0.0542 LDB: ============= START OF LOAD BALANCING ============== 150.189 LDB: ============== END OF LOAD BALANCING =============== 150.189 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 150.191 LDB: ============= START OF LOAD BALANCING ============== 150.452 LDB: Largest compute 5841 load 0.022949 is 19.2% of average load 0.119507 LDB: Average compute 0.001341 is 1.1% of average load 0.119507 LDB: TIME 150.455 LOAD: AVG 0.119507 MAX 0.173926 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.777 MB LDB: TIME 150.456 LOAD: AVG 0.119507 MAX 0.173926 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.777 MB LDB: TIME 150.456 LOAD: AVG 0.119507 MAX 0.173926 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.777 MB LDB: ============== END OF LOAD BALANCING =============== 150.458 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 150.462 PRESSURE: 57000 -63.9853 -19.2804 200.947 -19.2803 191.647 -5.97309 200.945 -5.97385 -134.35 GPRESSURE: 57000 -56.5591 11.0673 154.279 -46.5875 212.352 26.3972 236.798 -21.9215 -61.4808 PRESSAVG: 57000 4.29743 -31.7508 -6.73607 -31.7507 38.1148 -9.02223 -6.73605 -9.0222 -30.3763 GPRESSAVG: 57000 4.37268 -31.947 -6.44363 -31.5856 37.9133 -8.57976 -7.07938 -9.22376 -30.3524 TIMING: 57000 CPU: 148.864, 0.00260489/step Wall: 148.864, 0.00260489/step, 7.19457 hours remaining, 204.898438 MB of memory in use. ENERGY: 57000 621.8480 1765.8296 1723.0374 96.5719 -212564.3314 18499.3473 0.0000 0.0000 34544.5062 -155313.1909 299.5879 -189857.6971 -155219.2658 299.2616 -2.2295 31.4373 561215.7288 4.0120 3.9778 PRESSURE: 58000 -116.027 36.9118 -144.471 36.9125 -348.151 2.6342 -144.472 2.63466 -164.713 GPRESSURE: 58000 -30.3712 29.9817 -258.323 44.9789 -344.137 78.8434 -146.632 -15.8747 -153.673 PRESSAVG: 58000 20.8658 5.737 -37.2628 5.73704 16.7643 2.35234 -37.2628 2.35237 -42.2019 GPRESSAVG: 58000 20.781 6.06873 -37.3665 5.4685 16.8576 1.96118 -37.2483 2.76761 -42.1764 TIMING: 58000 CPU: 151.46, 0.00259605/step Wall: 151.46, 0.00259605/step, 7.16942 hours remaining, 204.898438 MB of memory in use. ENERGY: 58000 626.7925 1829.4595 1738.0818 86.0643 -211890.9994 18050.3360 0.0000 0.0000 34525.4789 -155034.7864 299.4229 -189560.2653 -154936.7959 299.5141 -209.6302 -176.0605 563614.1620 -1.5239 -1.5126 PRESSURE: 59000 -75.6776 226.848 56.9299 226.848 23.5745 72.6779 56.9299 72.6784 -35.9742 GPRESSURE: 59000 -104.361 101.497 84.9478 205.05 105.09 62.0795 -27.5905 82.4864 14.9169 PRESSAVG: 59000 19.2735 -8.18261 -6.40577 -8.18261 12.6702 10.3455 -6.40577 10.3454 -48.394 GPRESSAVG: 59000 19.1948 -8.65805 -6.4767 -7.95559 12.8712 10.3454 -6.44038 10.3094 -48.6717 TIMING: 59000 CPU: 154.053, 0.00259212/step Wall: 154.053, 0.00259212/step, 7.15784 hours remaining, 204.898438 MB of memory in use. ENERGY: 59000 595.9635 1815.4480 1738.3594 103.3935 -212208.3989 18331.4246 0.0000 0.0000 34614.7372 -155009.0726 300.1970 -189623.8098 -154915.4700 300.1261 -29.3591 5.2153 562813.0447 -5.4834 -5.5352 PRESSURE: 60000 23.6633 69.3975 -61.7432 69.3975 -79.4062 126.685 -61.7421 126.684 192.37 GPRESSURE: 60000 69.3769 29.4927 -58.6118 56.2796 -60.3224 123.782 -4.06866 170.849 226.889 PRESSAVG: 60000 -6.11438 40.6562 -23.0501 40.6562 32.1095 6.34995 -23.0502 6.34997 -7.7546 GPRESSAVG: 60000 -6.1339 40.6154 -22.5948 40.6955 31.9415 6.63615 -23.0158 6.17133 -7.44065 TIMING: 60000 CPU: 156.653, 0.00260057/step Wall: 156.653, 0.00260057/step, 7.18046 hours remaining, 204.898438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 60000 591.2275 1828.1474 1747.4449 105.7920 -212144.3754 18229.1481 0.0000 0.0000 34527.9525 -155114.6630 299.4443 -189642.6155 -155019.8274 300.1193 45.5424 78.6477 561664.6578 6.0802 6.1223 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 60000 WRITING COORDINATES TO RESTART FILE AT STEP 60000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 60000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 160.601 LDB: ============== END OF LOAD BALANCING =============== 160.602 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 160.603 LDB: ============= START OF LOAD BALANCING ============== 160.864 LDB: Largest compute 5841 load 0.023434 is 19.6% of average load 0.119345 LDB: Average compute 0.001344 is 1.1% of average load 0.119345 LDB: TIME 160.868 LOAD: AVG 0.119345 MAX 0.169978 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.398 MB LDB: TIME 160.868 LOAD: AVG 0.119345 MAX 0.169978 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.473 MB LDB: TIME 160.868 LOAD: AVG 0.119345 MAX 0.169978 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.473 MB LDB: ============== END OF LOAD BALANCING =============== 160.87 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 160.874 PRESSURE: 61000 -174.483 -146.291 258.171 -146.291 -85.3108 50.0592 258.171 50.057 -24.5294 GPRESSURE: 61000 -167.326 -26.429 240.125 -142.34 -55.8901 11.8265 261.126 65.4117 52.96 PRESSAVG: 61000 -0.0821034 27.858 -1.43822 27.858 3.6631 -12.5974 -1.43819 -12.5974 -9.90462 GPRESSAVG: 61000 0.00666681 27.9413 -2.02735 27.6653 3.42917 -12.7604 -1.27089 -12.527 -9.83966 TIMING: 61000 CPU: 159.275, 0.00262163/step Wall: 159.275, 0.00262163/step, 7.23789 hours remaining, 205.218750 MB of memory in use. ENERGY: 61000 605.8953 1775.6289 1724.0173 105.8632 -212038.0903 18044.3398 0.0000 0.0000 34504.4712 -155277.8746 299.2407 -189782.3457 -155186.9104 299.8551 -94.7744 -56.7521 561043.9141 -2.1079 -2.1346 PRESSURE: 62000 207.65 29.8279 -20.8125 29.8279 -16.1293 3.15055 -20.8125 3.14996 41.6231 GPRESSURE: 62000 241.532 1.1013 -54.8886 135.207 20.0068 -46.8718 -24.2826 3.18032 64.7739 PRESSAVG: 62000 11.8467 -29.5491 9.82556 -29.5491 -6.10854 -24.1416 9.82559 -24.1416 -2.13737 GPRESSAVG: 62000 12.0182 -29.5661 10.3027 -29.563 -6.03046 -24.6044 9.51391 -24.0409 -2.26786 TIMING: 62000 CPU: 161.87, 0.00259578/step Wall: 161.87, 0.00259578/step, 7.16579 hours remaining, 205.421875 MB of memory in use. ENERGY: 62000 628.2543 1837.3410 1763.8454 108.2440 -212084.3881 18214.4845 0.0000 0.0000 34584.2121 -154948.0068 299.9322 -189532.2189 -154850.9025 299.9539 77.7147 108.7709 562720.9420 1.2003 1.2400 PRESSURE: 63000 -77.795 -76.0777 -70.5746 -76.0774 -199.762 20.8667 -70.5744 20.8656 -144.648 GPRESSURE: 63000 -32.765 -89.3516 -100.916 -55.7433 -92.8525 -5.32766 -49.8006 -64.0097 -195.117 PRESSAVG: 63000 4.00368 -21.897 7.7389 -21.897 7.51325 1.53381 7.73888 1.53381 -9.17094 GPRESSAVG: 63000 3.86598 -22.2417 7.31057 -21.7305 7.51952 1.5673 7.42044 1.50684 -8.79856 TIMING: 63000 CPU: 164.46, 0.00258968/step Wall: 164.46, 0.00258968/step, 7.14823 hours remaining, 205.421875 MB of memory in use. ENERGY: 63000 615.1208 1778.1425 1709.2513 100.5701 -211323.0919 17905.6983 0.0000 0.0000 34664.3130 -154549.9958 300.6269 -189214.3088 -154456.4081 301.2196 -140.7350 -106.9114 564650.0446 0.7820 0.8623 PRESSURE: 64000 -61.094 -26.4266 151.137 -26.4267 11.5821 75.5791 151.137 75.5801 -22.3273 GPRESSURE: 64000 -27.8193 -11.6443 104.213 -101.944 28.1607 -13.3805 159.494 84.2217 33.5837 PRESSAVG: 64000 -4.09753 2.42106 16.1558 2.42107 -35.7936 19.45 16.1558 19.45 42.2945 GPRESSAVG: 64000 -4.11837 2.71378 16.4255 2.37533 -35.8847 19.5739 16.2012 19.0274 42.4212 TIMING: 64000 CPU: 167.046, 0.00258619/step Wall: 167.046, 0.00258619/step, 7.13788 hours remaining, 205.421875 MB of memory in use. ENERGY: 64000 586.1086 1828.9278 1735.8259 92.9302 -211883.8326 18060.8364 0.0000 0.0000 34926.4406 -154652.7630 302.9002 -189579.2036 -154549.3981 301.3774 -23.9464 11.3084 563757.4304 0.8011 0.8060 LDB: ============= START OF LOAD BALANCING ============== 170.976 LDB: ============== END OF LOAD BALANCING =============== 170.977 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 170.978 LDB: ============= START OF LOAD BALANCING ============== 171.238 LDB: Largest compute 5841 load 0.023669 is 19.8% of average load 0.119455 LDB: Average compute 0.001339 is 1.1% of average load 0.119455 LDB: TIME 171.241 LOAD: AVG 0.119455 MAX 0.173009 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.707 MB LDB: TIME 171.242 LOAD: AVG 0.119455 MAX 0.173009 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.73 MB LDB: TIME 171.242 LOAD: AVG 0.119455 MAX 0.173009 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.73 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 171.243 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 171.247 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 65000 WRITING COORDINATES TO RESTART FILE AT STEP 65000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 65000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 65000 -200.501 -20.5938 53.9904 -20.5946 -17.9653 90.8208 53.9897 90.8206 -40.237 GPRESSURE: 65000 -178.875 -81.5342 54.9248 31.6903 25.1177 82.3088 -17.6288 112.346 -12.7004 PRESSAVG: 65000 -26.3936 -3.59355 18.0188 -3.59354 23.3283 23.3315 18.0189 23.3315 14.6146 GPRESSAVG: 65000 -26.1282 -3.63446 17.566 -3.66694 23.1906 23.1701 18.0256 23.347 14.3592 TIMING: 65000 CPU: 169.67, 0.00262334/step Wall: 169.67, 0.00262334/step, 7.23969 hours remaining, 205.218750 MB of memory in use. ENERGY: 65000 613.0863 1812.6116 1720.3924 104.8819 -211833.6921 18224.5152 0.0000 0.0000 34629.1027 -154729.1020 300.3215 -189358.2047 -154634.9016 301.2915 -86.2344 -55.4859 563583.5191 3.8498 3.8072 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65000 PRESSURE: 66000 -17.7149 74.4145 65.7691 74.414 -88.8006 42.3049 65.769 42.3046 -89.7508 GPRESSURE: 66000 -3.44231 58.897 59.1535 88.0519 -70.3715 -27.1072 74.0142 73.6459 -35.8332 PRESSAVG: 66000 9.26382 -11.9175 19.0063 -11.9175 2.12089 37.805 19.0063 37.805 -11.7839 GPRESSAVG: 66000 9.04767 -12.1128 18.7304 -12.0065 1.97269 38.1532 19.1173 37.8197 -11.654 TIMING: 66000 CPU: 172.273, 0.00260357/step Wall: 172.273, 0.00260357/step, 7.18441 hours remaining, 205.218750 MB of memory in use. ENERGY: 66000 601.3560 1833.0005 1737.5442 102.6036 -212066.2123 17991.1505 0.0000 0.0000 34622.6591 -155177.8984 300.2657 -189800.5575 -155083.9423 300.6022 -65.4221 -36.5490 561282.2484 -0.1330 -0.2112 PRESSURE: 67000 -132.771 192.479 36.5326 192.478 -211.937 217.894 36.5325 217.894 -23.7817 GPRESSURE: 67000 -122.145 174.743 53.7396 95.5759 -176.298 183.915 -22.5412 176.705 23.2122 PRESSAVG: 67000 -22.5098 -15.4025 -20.0326 -15.4025 15.3988 -16.8919 -20.0326 -16.8919 6.98509 GPRESSAVG: 67000 -22.4966 -15.3752 -19.5739 -15.4134 15.253 -16.9242 -19.7537 -16.5663 6.82017 TIMING: 67000 CPU: 174.863, 0.00258942/step Wall: 174.863, 0.00258942/step, 7.14464 hours remaining, 205.218750 MB of memory in use. ENERGY: 67000 629.7911 1818.5448 1724.7594 108.7291 -212244.9917 18046.0953 0.0000 0.0000 34707.7557 -155209.3164 301.0037 -189917.0720 -155110.8538 299.5131 -122.8298 -91.7435 561015.7786 -0.0420 -0.1411 PRESSURE: 68000 137.851 -83.3026 61.3011 -83.303 -11.9953 53.1718 61.3012 53.1742 -125.155 GPRESSURE: 68000 139.468 -62.5777 32.6083 -89.1388 -12.8263 -72.445 42.1229 188.267 -30.1973 PRESSAVG: 68000 2.73606 -25.8493 -16.7615 -25.8493 -21.7075 10.8993 -16.7615 10.8993 24.3893 GPRESSAVG: 68000 2.44711 -26.0566 -16.9689 -25.6234 -21.5941 10.9607 -17.0385 10.3007 24.5238 TIMING: 68000 CPU: 177.46, 0.00259773/step Wall: 177.46, 0.00259773/step, 7.16685 hours remaining, 205.218750 MB of memory in use. ENERGY: 68000 581.6122 1848.3961 1741.2795 103.3289 -211968.6199 18128.2530 0.0000 0.0000 34444.2657 -155121.4846 298.7185 -189565.7503 -155028.8889 299.6975 0.2336 32.1483 561730.5719 1.8060 1.7923 LDB: ============= START OF LOAD BALANCING ============== 181.393 LDB: ============== END OF LOAD BALANCING =============== 181.393 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 181.395 LDB: ============= START OF LOAD BALANCING ============== 181.655 LDB: Largest compute 5841 load 0.023704 is 19.9% of average load 0.119356 LDB: Average compute 0.001331 is 1.1% of average load 0.119356 LDB: TIME 181.659 LOAD: AVG 0.119356 MAX 0.173438 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.07 MB LDB: TIME 181.659 LOAD: AVG 0.119356 MAX 0.173438 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.273 MB LDB: TIME 181.659 LOAD: AVG 0.119356 MAX 0.173438 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.273 MB LDB: ============== END OF LOAD BALANCING =============== 181.661 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 181.665 PRESSURE: 69000 -350.743 18.9921 201.613 18.992 -55.4213 -131.759 201.614 -131.757 101.235 GPRESSURE: 69000 -298.329 5.67065 204.004 1.15209 -13.5198 -78.5767 152.584 -94.8305 102.139 PRESSAVG: 69000 -10.6013 9.81374 -2.35456 9.81373 39.7893 5.0458 -2.3546 5.04583 -35.0376 GPRESSAVG: 69000 -10.3475 10.2472 -1.95507 9.52728 39.9645 5.03465 -2.53968 5.53604 -35.2686 TIMING: 69000 CPU: 180.07, 0.00261003/step Wall: 180.07, 0.00261003/step, 7.20005 hours remaining, 206.523438 MB of memory in use. ENERGY: 69000 589.0823 1797.1144 1746.5801 105.2728 -212141.7922 18063.4468 0.0000 0.0000 34471.9415 -155368.3543 298.9586 -189840.2958 -155278.8613 299.8086 -101.6430 -69.9033 561454.9841 -1.9499 -1.8839 PRESSURE: 70000 -71.8246 31.1976 106.847 31.1976 -62.5546 -181.192 106.847 -181.192 -39.7764 GPRESSURE: 70000 -99.4628 33.3039 70.2796 83.6054 -39.2536 -134.341 72.5898 -213.48 68.5031 PRESSAVG: 70000 -2.94545 -17.6726 11.2471 -17.6726 -5.97142 -21.0237 11.2471 -21.0236 27.8759 GPRESSAVG: 70000 -2.8062 -17.9602 11.0728 -17.3257 -6.12974 -21.6235 11.0995 -21.2267 27.9267 TIMING: 70000 CPU: 182.664, 0.00259325/step Wall: 182.664, 0.00259325/step, 7.15305 hours remaining, 206.726562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 70000 561.2287 1805.8988 1745.8244 98.2701 -212098.6567 18091.8413 0.0000 0.0000 34684.3411 -155111.2522 300.8006 -189795.5934 -155014.1929 299.6471 -58.0518 -23.4044 561102.9966 6.3197 6.3303 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 70000 WRITING COORDINATES TO RESTART FILE AT STEP 70000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 70000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 71000 -211.954 -1.32376 -94.3728 -1.32485 -18.4695 65.1101 -94.3726 65.1094 -192.645 GPRESSURE: 71000 -124.327 -67.7277 -85.1236 83.0426 -31.1328 -53.6986 -56.663 136.396 -167.085 PRESSAVG: 71000 20.5538 3.15927 40.8775 3.15926 -16.6106 -20.6083 40.8776 -20.6083 3.98389 GPRESSAVG: 71000 20.4507 3.55976 40.8886 2.62353 -16.4528 -20.2252 40.9755 -20.3317 3.77942 TIMING: 71000 CPU: 185.355, 0.00269083/step Wall: 185.355, 0.00269083/step, 7.42145 hours remaining, 206.851562 MB of memory in use. ENERGY: 71000 605.0515 1788.0734 1725.0238 108.2835 -212020.5241 17949.9633 0.0000 0.0000 34481.8159 -155362.3127 299.0442 -189844.1286 -155270.5744 299.5079 -141.0229 -107.5150 560861.5274 2.6424 2.5924 PRESSURE: 72000 -160.748 2.88098 -157.234 2.88043 -35.3672 -14.8363 -157.235 -14.8376 -43.7412 GPRESSURE: 72000 -124.002 17.6714 -91.096 71.0853 23.0856 9.53914 -142.525 -53.527 -40.0935 PRESSAVG: 72000 -10.572 -15.3329 -7.93263 -15.3329 7.52148 5.91854 -7.93263 5.91854 3.80523 GPRESSAVG: 72000 -10.5602 -15.3816 -7.62548 -14.7488 7.52531 5.78494 -8.0784 5.56517 3.7633 TIMING: 72000 CPU: 187.943, 0.00258859/step Wall: 187.943, 0.00258859/step, 7.13875 hours remaining, 206.851562 MB of memory in use. ENERGY: 72000 607.4297 1749.0475 1738.6295 113.7778 -212414.5137 18146.5031 0.0000 0.0000 34714.7113 -155344.4148 301.0640 -190059.1261 -155250.3354 299.5552 -79.9520 -47.0034 561383.4975 0.2516 0.2428 LDB: ============= START OF LOAD BALANCING ============== 191.872 LDB: ============== END OF LOAD BALANCING =============== 191.872 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 191.874 LDB: ============= START OF LOAD BALANCING ============== 192.133 LDB: Largest compute 5841 load 0.024670 is 20.7% of average load 0.119419 LDB: Average compute 0.001331 is 1.1% of average load 0.119419 LDB: TIME 192.137 LOAD: AVG 0.119419 MAX 0.171388 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.836 MB LDB: TIME 192.137 LOAD: AVG 0.119419 MAX 0.171388 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.957 MB LDB: TIME 192.137 LOAD: AVG 0.119419 MAX 0.171388 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.957 MB LDB: ============== END OF LOAD BALANCING =============== 192.139 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 192.143 PRESSURE: 73000 -185.729 -90.4318 163.158 -90.4324 -245.206 6.75609 163.158 6.75493 -326.8 GPRESSURE: 73000 -142.173 -173.501 255.344 11.6609 -264.77 14.7687 107.054 23.3123 -251.746 PRESSAVG: 73000 19.2507 15.3228 -7.26549 15.3228 -19.7169 9.04581 -7.26551 9.04574 2.20351 GPRESSAVG: 73000 19.2276 15.1059 -7.23939 15.1568 -19.7294 8.99691 -7.56152 9.06798 2.26155 TIMING: 73000 CPU: 190.543, 0.00260004/step Wall: 190.543, 0.00260004/step, 7.16962 hours remaining, 204.324219 MB of memory in use. ENERGY: 73000 602.6728 1773.8447 1739.7611 100.3846 -211949.6856 17875.1351 0.0000 0.0000 34166.8050 -155691.0824 296.3123 -189857.8874 -155584.9344 298.5778 -252.5783 -219.5629 562448.2239 0.5791 0.5866 PRESSURE: 74000 2.27499 115.687 15.0185 115.687 71.1671 -82.7238 15.0173 -82.7262 69.0424 GPRESSURE: 74000 -6.37669 133.185 16.6729 53.8032 97.5119 -121.337 32.6337 -56.3605 141.419 PRESSAVG: 74000 11.2757 9.9904 -0.760673 9.99041 -18.0638 -33.9721 -0.760668 -33.9722 -12.6722 GPRESSAVG: 74000 11.1154 9.72461 -0.877156 10.103 -18.1829 -33.6231 -0.0573374 -34.3305 -12.4753 TIMING: 74000 CPU: 193.139, 0.00259564/step Wall: 193.139, 0.00259564/step, 7.15676 hours remaining, 204.324219 MB of memory in use. ENERGY: 74000 620.9488 1780.5024 1732.8353 110.6142 -212616.2307 18353.4326 0.0000 0.0000 34322.8868 -155695.0105 297.6659 -190017.8974 -155602.1346 298.1692 47.4948 77.5180 561391.5727 -6.4867 -6.5143 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 75000 WRITING COORDINATES TO RESTART FILE AT STEP 75000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 75000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 75000 -3.68332 12.5276 62.5239 12.5292 -284.78 31.1345 62.5233 31.1339 -95.2318 GPRESSURE: 75000 9.63042 48.8819 81.8668 99.458 -252.948 -0.852901 50.8054 3.63385 -45.0315 PRESSAVG: 75000 -56.8485 0.225189 2.22824 0.2252 36.1329 -27.9064 2.22825 -27.9064 35.6355 GPRESSAVG: 75000 -57.112 0.441481 2.03551 0.358972 36.3371 -28.4832 1.80568 -27.158 35.6367 TIMING: 75000 CPU: 195.757, 0.00261774/step Wall: 195.757, 0.00261774/step, 7.21697 hours remaining, 204.324219 MB of memory in use. ENERGY: 75000 596.6081 1719.8622 1743.5600 102.3882 -212017.6684 17986.8062 0.0000 0.0000 34471.2264 -155397.2171 298.9524 -189868.4436 -155311.2156 299.0976 -127.8983 -96.1165 561309.2942 4.9733 4.9539 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75000 PRESSURE: 76000 73.8391 87.3489 -50.9035 87.349 -109.513 -83.3079 -50.9047 -83.3073 39.3024 GPRESSURE: 76000 64.9805 90.5582 -75.5225 13.5216 -6.93384 -0.933879 11.6241 -90.7116 39.0757 PRESSAVG: 76000 -33.5588 26.1491 14.1273 26.1491 -6.05843 -8.93581 14.1273 -8.93587 53.9875 GPRESSAVG: 76000 -33.7753 26.0064 14.4204 26.0414 -5.74003 -8.69997 14.2863 -9.35989 53.8649 TIMING: 76000 CPU: 198.356, 0.00259902/step Wall: 198.356, 0.00259902/step, 7.16462 hours remaining, 204.324219 MB of memory in use. ENERGY: 76000 589.5749 1753.5026 1730.5314 94.0225 -212161.5814 18299.4986 0.0000 0.0000 34483.2432 -155211.2082 299.0566 -189694.4514 -155116.1040 299.0311 1.2093 32.3741 562950.8537 4.7901 4.7832 LDB: ============= START OF LOAD BALANCING ============== 202.289 LDB: ============== END OF LOAD BALANCING =============== 202.29 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 202.291 LDB: ============= START OF LOAD BALANCING ============== 202.552 LDB: Largest compute 5841 load 0.023254 is 19.5% of average load 0.119455 LDB: Average compute 0.001325 is 1.1% of average load 0.119455 LDB: TIME 202.555 LOAD: AVG 0.119455 MAX 0.174647 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.898 MB LDB: TIME 202.555 LOAD: AVG 0.119455 MAX 0.174647 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.102 MB LDB: TIME 202.556 LOAD: AVG 0.119455 MAX 0.174647 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.102 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 202.557 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 202.562 PRESSURE: 77000 -181.269 65.1608 -63.4703 65.1618 -409.54 -66.1206 -63.4707 -66.121 -190.186 GPRESSURE: 77000 -192.006 70.7367 -70.5432 77.0367 -275.36 -113.875 -151.542 -46.4048 -207.307 PRESSAVG: 77000 -28.8412 -9.11139 -11.2078 -9.1114 12.1151 14.4602 -11.2078 14.4601 30.5164 GPRESSAVG: 77000 -28.5494 -9.08117 -11.4938 -8.87467 11.9856 14.6664 -11.3368 14.7731 30.4815 TIMING: 77000 CPU: 200.969, 0.00261301/step Wall: 200.969, 0.00261301/step, 7.20246 hours remaining, 206.800781 MB of memory in use. ENERGY: 77000 576.4419 1829.3953 1733.1610 98.1219 -211967.1850 17942.2838 0.0000 0.0000 34558.5509 -155229.2302 299.7097 -189787.7811 -155125.3860 299.2615 -260.3315 -224.8912 563568.3120 4.5968 4.6392 PRESSURE: 78000 -73.9294 22.2595 -6.46213 22.2585 -130.882 45.0404 -6.46112 45.0414 31.5773 GPRESSURE: 78000 -15.6407 -15.2869 -39.1359 31.7742 -78.6387 94.2773 -55.0689 117.408 25.0947 PRESSAVG: 78000 -16.934 -6.16197 -7.90058 -6.16199 25.819 3.83451 -7.90058 3.83451 -21.9671 GPRESSAVG: 78000 -17.0291 -6.33835 -7.90908 -6.4651 25.9083 4.00307 -8.06471 3.94473 -21.8894 TIMING: 78000 CPU: 203.573, 0.00260437/step Wall: 203.573, 0.00260437/step, 7.17794 hours remaining, 206.871094 MB of memory in use. ENERGY: 78000 588.2098 1814.4774 1728.3610 115.0440 -211845.4037 18025.0247 0.0000 0.0000 34570.2925 -155003.9943 299.8115 -189574.2868 -154915.3254 299.7518 -57.7448 -23.0616 562143.8156 -4.3607 -4.3367 PRESSURE: 79000 147.113 -72.7501 50.2055 -72.7518 46.4979 -59.5243 50.2056 -59.5244 248.342 GPRESSURE: 79000 124.421 -113.684 132.084 -112.932 134.429 -34.6571 -42.5709 -47.4342 289.845 PRESSAVG: 79000 -6.40019 -22.1832 -10.8493 -22.1831 10.1576 -12.6622 -10.8493 -12.6622 -6.58106 GPRESSAVG: 79000 -6.36696 -22.2983 -10.5291 -22.0249 10.0576 -12.6195 -10.7092 -12.772 -6.49616 TIMING: 79000 CPU: 206.162, 0.00258886/step Wall: 206.162, 0.00258886/step, 7.13446 hours remaining, 206.871094 MB of memory in use. ENERGY: 79000 551.5073 1804.9550 1728.2205 91.2837 -212334.9873 18436.7447 0.0000 0.0000 34600.2307 -155122.0454 300.0711 -189722.2761 -155029.5068 300.2132 147.3178 182.8980 561651.1829 -0.9412 -0.9352 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 80000 WRITING COORDINATES TO RESTART FILE AT STEP 80000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 80000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 80000 40.016 88.2548 84.9411 88.2555 -142.506 -66.281 84.9399 -66.2807 -243.604 GPRESSURE: 80000 1.02676 67.8716 138.406 137.352 -89.5478 -80.4537 33.0115 -68.1423 -151.765 PRESSAVG: 80000 7.29738 -3.74172 1.55911 -3.7417 -24.3279 -9.19627 1.55911 -9.19625 34.7378 GPRESSAVG: 80000 7.27658 -3.16716 1.63388 -3.96457 -24.215 -9.44928 1.49786 -9.40011 34.9647 TIMING: 80000 CPU: 208.778, 0.00261655/step Wall: 208.778, 0.00261655/step, 7.21004 hours remaining, 206.871094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 80000 568.6104 1758.3237 1754.2499 101.0982 -212468.3141 18302.0191 0.0000 0.0000 34411.3147 -155572.6981 298.4328 -189984.0128 -155482.8268 299.1935 -115.3646 -80.0953 563559.1635 5.9024 6.0088 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80000 LDB: ============= START OF LOAD BALANCING ============== 212.714 LDB: ============== END OF LOAD BALANCING =============== 212.714 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 212.716 LDB: ============= START OF LOAD BALANCING ============== 212.976 LDB: Largest compute 5841 load 0.023310 is 19.5% of average load 0.119363 LDB: Average compute 0.001334 is 1.1% of average load 0.119363 LDB: TIME 212.98 LOAD: AVG 0.119363 MAX 0.175038 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.648 MB LDB: TIME 212.98 LOAD: AVG 0.119363 MAX 0.175038 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.648 MB LDB: TIME 212.98 LOAD: AVG 0.119363 MAX 0.175038 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.648 MB LDB: ============== END OF LOAD BALANCING =============== 212.982 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 212.986 PRESSURE: 81000 145.871 44.1456 -64.795 44.1459 251.191 17.7012 -64.7961 17.7004 4.20668 GPRESSURE: 81000 151.865 58.5397 30.812 53.6341 315.659 7.66853 -117.06 -55.8901 30.5613 PRESSAVG: 81000 3.44493 -22.8539 11.4382 -22.8539 -12.4477 14.1822 11.4382 14.1822 0.949477 GPRESSAVG: 81000 3.51642 -23.0107 11.8308 -23.0288 -12.5522 13.9272 11.0955 14.3782 0.592261 TIMING: 81000 CPU: 211.394, 0.00261529/step Wall: 211.394, 0.00261529/step, 7.20584 hours remaining, 205.781250 MB of memory in use. ENERGY: 81000 595.5897 1749.7482 1752.6808 97.4590 -212891.6126 18532.7700 0.0000 0.0000 34394.0492 -155769.3158 298.2830 -190163.3650 -155683.0042 297.8569 133.7562 166.0282 561399.0889 -2.6844 -2.8145 PRESSURE: 82000 175.466 -76.2864 -82.5024 -76.2865 -293.76 -33.6958 -82.502 -33.6971 10.2238 GPRESSURE: 82000 272.368 -110.904 -64.2129 54.6346 -283.818 23.4699 -101.829 -74.4351 0.872799 PRESSAVG: 82000 -20.9261 27.8017 -2.73416 27.8017 22.7362 23.2011 -2.73414 23.2011 2.18794 GPRESSAVG: 82000 -20.7255 27.8124 -3.72704 28.7255 22.5335 23.422 -2.17628 23.1919 2.20593 TIMING: 82000 CPU: 213.99, 0.00259641/step Wall: 213.99, 0.00259641/step, 7.15311 hours remaining, 205.851562 MB of memory in use. ENERGY: 82000 600.3878 1774.6017 1731.1048 94.0743 -212234.5133 18173.2633 0.0000 0.0000 34450.6062 -155410.4752 298.7735 -189861.0813 -155321.3928 298.5249 -36.0235 -3.5259 561488.1406 1.3327 1.3380 PRESSURE: 83000 276.03 -43.7507 -47.3905 -43.7514 -7.24333 163.504 -47.3899 163.503 80.6132 GPRESSURE: 83000 263.066 66.3556 -83.5218 -105.126 55.0891 139.141 -12.4793 156.838 130.526 PRESSAVG: 83000 38.1081 -12.7348 4.42122 -12.7348 -11.6166 31.573 4.42121 31.573 -1.47603 GPRESSAVG: 83000 37.9114 -12.9334 5.02204 -12.8086 -11.4266 31.3163 4.37404 31.3519 -1.70031 TIMING: 83000 CPU: 216.589, 0.00259862/step Wall: 216.589, 0.00259862/step, 7.15846 hours remaining, 205.851562 MB of memory in use. ENERGY: 83000 588.6398 1761.5700 1724.5365 102.9805 -212643.9295 18429.7171 0.0000 0.0000 34587.7637 -155448.7219 299.9630 -190036.4856 -155349.7689 298.4143 116.4667 149.5604 560466.8982 8.3385 8.2615 PRESSURE: 84000 -1.43608 -25.5244 83.4716 -25.5242 -216.896 -34.3575 83.4715 -34.358 -215.353 GPRESSURE: 84000 75.4472 22.8668 123.473 -20.0505 -222.414 -45.0088 12.5534 30.214 -190.164 PRESSAVG: 84000 -36.0578 -7.68583 1.22544 -7.68583 57.4469 17.6276 1.22546 17.6277 6.41463 GPRESSAVG: 84000 -36.0541 -7.11313 1.04121 -8.27311 57.443 17.9368 0.997864 17.5871 6.27799 TIMING: 84000 CPU: 219.183, 0.00259393/step Wall: 219.183, 0.00259393/step, 7.14485 hours remaining, 205.851562 MB of memory in use. ENERGY: 84000 615.3913 1779.9647 1740.6750 112.4103 -212216.6203 18102.5547 0.0000 0.0000 34577.6917 -155287.9326 299.8757 -189865.6243 -155198.7443 299.2923 -144.5615 -112.3770 561963.6516 9.2679 9.2223 LDB: ============= START OF LOAD BALANCING ============== 223.116 LDB: ============== END OF LOAD BALANCING =============== 223.116 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 223.118 LDB: ============= START OF LOAD BALANCING ============== 223.378 LDB: Largest compute 5841 load 0.024104 is 20.2% of average load 0.119473 LDB: Average compute 0.001330 is 1.1% of average load 0.119473 LDB: TIME 223.381 LOAD: AVG 0.119473 MAX 0.174385 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.348 MB LDB: TIME 223.382 LOAD: AVG 0.119473 MAX 0.174385 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.418 MB LDB: TIME 223.382 LOAD: AVG 0.119473 MAX 0.174385 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.418 MB LDB: ============== END OF LOAD BALANCING =============== 223.383 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 223.388 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 85000 WRITING COORDINATES TO RESTART FILE AT STEP 85000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 85000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 85000 -283.354 228.475 53.2924 228.475 -168.822 1.88217 53.2926 1.88229 -33.55 GPRESSURE: 85000 -246.154 168.436 129.295 187.355 -122.021 114.963 75.9278 -162.448 -24.339 PRESSAVG: 85000 -12.0531 13.0138 17.3897 13.0138 -1.25532 26.9055 17.3897 26.9055 20.9401 GPRESSAVG: 85000 -12.0169 12.7952 17.2928 13.0207 -1.32153 27.0026 17.3236 27.3822 20.8439 TIMING: 85000 CPU: 221.896, 0.00271386/step Wall: 221.896, 0.00271386/step, 7.47443 hours remaining, 204.277344 MB of memory in use. ENERGY: 85000 601.5259 1715.3355 1726.4090 96.2044 -212139.3446 18071.3742 0.0000 0.0000 34433.0674 -155495.4283 298.6214 -189928.4956 -155409.6192 298.6173 -161.9087 -130.8379 562097.7822 2.5439 2.5018 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85000 PRESSURE: 86000 -223.314 -99.5832 58.3761 -99.5825 173.544 15.6849 58.3754 15.6838 206.454 GPRESSURE: 86000 -146.337 -149.076 104.756 -15.2581 208.57 46.5151 93.5714 -5.83451 198.266 PRESSAVG: 86000 19.3089 -21.2895 -6.22335 -21.2895 -2.72183 6.56329 -6.22332 6.56331 -12.2451 GPRESSAVG: 86000 19.2806 -21.3459 -5.57886 -21.0043 -2.60192 6.42757 -6.11318 5.96035 -12.3291 TIMING: 86000 CPU: 224.508, 0.00261116/step Wall: 224.508, 0.00261116/step, 7.19084 hours remaining, 204.277344 MB of memory in use. ENERGY: 86000 598.9273 1816.0344 1733.8045 91.0180 -212619.6361 18393.1387 0.0000 0.0000 34488.2085 -155498.5048 299.0996 -189986.7133 -155408.4644 299.2215 52.2282 86.8329 559671.5549 1.4473 1.4499 PRESSURE: 87000 38.7258 -161.019 31.4709 -161.02 97.023 25.5945 31.4708 25.595 -48.6834 GPRESSURE: 87000 139.49 -200.512 -17.5322 -185.779 117.458 7.94917 72.7638 14.4097 -84.131 PRESSAVG: 87000 18.5217 -24.4339 22.5793 -24.4339 -24.1794 1.33265 22.5794 1.33265 20.4159 GPRESSAVG: 87000 18.6631 -23.6759 22.2822 -25.0883 -24.4412 0.915607 22.7834 2.07187 20.7741 TIMING: 87000 CPU: 227.11, 0.00260193/step Wall: 227.11, 0.00260193/step, 7.16471 hours remaining, 204.277344 MB of memory in use. ENERGY: 87000 581.7593 1765.1934 1708.2821 106.4425 -212448.6113 18271.0795 0.0000 0.0000 34277.8404 -155738.0140 297.2752 -190015.8544 -155646.0701 298.8138 29.0218 57.6059 560975.6545 4.9194 4.9987 PRESSURE: 88000 -36.9228 -215.201 -1.20303 -215.2 -85.9351 -49.4087 -1.20254 -49.4105 237.476 GPRESSURE: 88000 18.6423 -268.624 74.9962 -139.1 -53.0337 -15.1957 18.8697 -0.619754 243.351 PRESSAVG: 88000 6.35332 -14.1385 -12.6433 -14.1384 6.47561 10.0891 -12.6433 10.0891 -26.3704 GPRESSAVG: 88000 6.23015 -14.4093 -13.0005 -13.8322 6.91645 10.2719 -12.6369 10.1676 -26.712 TIMING: 88000 CPU: 229.719, 0.00260907/step Wall: 229.719, 0.00260907/step, 7.18364 hours remaining, 204.277344 MB of memory in use. ENERGY: 88000 587.5117 1778.3077 1739.4412 116.8295 -212634.9805 18434.7642 0.0000 0.0000 34436.4793 -155541.6469 298.6510 -189978.1262 -155447.9968 298.1960 38.2061 69.6531 562171.3419 -4.5138 -4.5218 LDB: ============= START OF LOAD BALANCING ============== 233.652 LDB: ============== END OF LOAD BALANCING =============== 233.652 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 233.654 LDB: ============= START OF LOAD BALANCING ============== 233.914 LDB: Largest compute 5841 load 0.022742 is 19.0% of average load 0.119405 LDB: Average compute 0.001326 is 1.1% of average load 0.119405 LDB: TIME 233.918 LOAD: AVG 0.119405 MAX 0.175766 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.098 MB LDB: TIME 233.918 LOAD: AVG 0.119405 MAX 0.175766 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.188 MB LDB: TIME 233.918 LOAD: AVG 0.119405 MAX 0.175766 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.188 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 233.92 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 233.924 PRESSURE: 89000 -12.9602 65.1916 47.5305 65.1906 -40.0077 -35.3594 47.5302 -35.3594 66.7058 GPRESSURE: 89000 16.2448 49.4067 -22.4577 83.4921 -41.0608 25.375 -17.4827 -16.8574 142.09 PRESSAVG: 89000 -13.0729 -5.90679 -0.949777 -5.90679 -5.55169 12.6609 -0.949783 12.6609 15.9909 GPRESSAVG: 89000 -13.1541 -5.96176 -1.20491 -5.82463 -5.773 12.8212 -0.748642 12.263 16.0913 TIMING: 89000 CPU: 232.328, 0.00260926/step Wall: 232.328, 0.00260926/step, 7.18342 hours remaining, 205.472656 MB of memory in use. ENERGY: 89000 613.3123 1791.3901 1725.1611 105.8445 -212443.9388 18290.2413 0.0000 0.0000 34346.9379 -155571.0515 297.8745 -189917.9895 -155476.3991 298.7520 4.5793 39.0912 561309.6842 -0.8779 -0.9452 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 90000 WRITING COORDINATES TO RESTART FILE AT STEP 90000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 90000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 90000 322.335 -104.059 -72.6138 -104.059 85.1605 -72.574 -72.6152 -72.5732 -147.957 GPRESSURE: 90000 309.801 -128.654 -133.962 -92.0841 141.581 34.3698 -143.746 -52.2826 -98.3415 PRESSAVG: 90000 -33.5963 -17.6173 -3.43378 -17.6173 33.7146 9.19692 -3.43377 9.19689 -18.584 GPRESSAVG: 90000 -33.7334 -18.0095 -3.14188 -17.3557 33.9647 9.70354 -4.14748 9.00714 -18.6019 TIMING: 90000 CPU: 234.94, 0.00261257/step Wall: 234.94, 0.00261257/step, 7.19183 hours remaining, 205.753906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 90000 592.2088 1853.7297 1768.5300 98.2986 -212706.7336 18446.9621 0.0000 0.0000 34245.1517 -155701.8529 296.9917 -189947.0046 -155608.6489 298.3908 86.5129 117.6802 562276.8736 -6.1552 -6.1236 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90000 PRESSURE: 91000 -165.43 -136.718 54.6334 -136.719 4.91404 -2.68259 54.6334 -2.68214 -18.8422 GPRESSURE: 91000 -122.544 -186.288 0.384502 -97.6577 57.3505 98.3933 2.70781 -16.9489 1.7476 PRESSAVG: 91000 -2.7632 -43.7545 7.84365 -43.7545 -3.65324 16.9085 7.84367 16.9085 -10.2201 GPRESSAVG: 91000 -2.42502 -43.6334 7.52774 -44.1473 -3.83341 16.5139 8.51905 16.7033 -10.3266 TIMING: 91000 CPU: 237.544, 0.00260369/step Wall: 237.544, 0.00260369/step, 7.16667 hours remaining, 205.753906 MB of memory in use. ENERGY: 91000 604.2060 1752.6289 1721.8305 104.7755 -212784.5387 18275.3766 0.0000 0.0000 34439.2912 -155886.4301 298.6754 -190325.7212 -155794.7081 298.2071 -59.7860 -21.1488 562200.6889 -5.5455 -5.5283 PRESSURE: 92000 -171.512 73.7021 -32.0389 73.7022 -240.372 -67.1251 -32.0388 -67.1247 -167.887 GPRESSURE: 92000 -91.1045 51.3047 -75.3355 26.8211 -262.97 -101.017 3.59223 -98.3648 -118.862 PRESSAVG: 92000 11.09 -41.9782 -5.45627 -41.9782 -23.9092 1.29999 -5.45627 1.29998 2.95102 GPRESSAVG: 92000 10.9025 -41.8575 -5.6626 -42.0169 -23.8669 1.30883 -5.40979 1.52145 2.9939 TIMING: 92000 CPU: 240.148, 0.00260338/step Wall: 240.148, 0.00260338/step, 7.16507 hours remaining, 205.753906 MB of memory in use. ENERGY: 92000 636.2981 1784.4171 1732.7080 100.5205 -212402.3489 18060.8538 0.0000 0.0000 34136.8758 -155950.6757 296.0527 -190087.5515 -155852.4512 297.9758 -193.2573 -157.6454 559946.7030 -3.2894 -3.3235 LDB: ============= START OF LOAD BALANCING ============== 244.083 LDB: ============== END OF LOAD BALANCING =============== 244.083 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 244.085 LDB: ============= START OF LOAD BALANCING ============== 244.347 LDB: Largest compute 5842 load 0.023346 is 19.5% of average load 0.119456 LDB: Average compute 0.001332 is 1.1% of average load 0.119456 LDB: TIME 244.351 LOAD: AVG 0.119456 MAX 0.176188 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.41 MB LDB: TIME 244.351 LOAD: AVG 0.119456 MAX 0.176188 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.41 MB LDB: TIME 244.351 LOAD: AVG 0.119456 MAX 0.176188 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.41 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 244.353 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 244.358 PRESSURE: 93000 68.8475 38.0979 -230.275 38.0984 290.203 -62.3568 -230.275 -62.3557 97.1575 GPRESSURE: 93000 79.9351 22.449 -166.988 2.96526 263.279 -72.8073 -187.55 -67.1375 209.076 PRESSAVG: 93000 20.1149 15.3802 25.69 15.3802 -38.9858 -4.06302 25.69 -4.06298 10.9442 GPRESSAVG: 93000 19.9093 15.7803 26.3133 15.3198 -38.9744 -4.46651 25.5078 -4.13855 10.851 TIMING: 93000 CPU: 242.765, 0.00261781/step Wall: 242.765, 0.00261781/step, 7.20407 hours remaining, 205.648438 MB of memory in use. ENERGY: 93000 610.9068 1763.7048 1711.1227 91.8984 -212679.2362 18471.3173 0.0000 0.0000 34380.8297 -155649.4565 298.1684 -190030.2862 -155560.4499 298.2918 152.0692 184.0969 560522.6214 -2.6422 -2.7380 PRESSURE: 94000 -3.99354 -25.9268 -11.1996 -25.9278 -335.259 -86.243 -11.2002 -86.2427 -319.807 GPRESSURE: 94000 65.0363 60.7426 -18.2865 6.42638 -294.182 7.58362 -37.6053 -161.226 -329.316 PRESSAVG: 94000 5.0897 17.3448 -26.3057 17.3448 14.351 -8.01131 -26.3057 -8.01133 -16.5642 GPRESSAVG: 94000 4.79659 17.3741 -26.4355 17.5091 14.5475 -7.91642 -26.5555 -7.91253 -16.6132 TIMING: 94000 CPU: 245.357, 0.00259209/step Wall: 245.357, 0.00259209/step, 7.13257 hours remaining, 205.648438 MB of memory in use. ENERGY: 94000 609.1380 1782.3712 1739.5627 98.7958 -212227.1559 18058.3680 0.0000 0.0000 34400.5932 -155538.3271 298.3398 -189938.9203 -155441.3979 299.2290 -219.6865 -186.1537 562242.8437 0.9588 0.9103 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 95000 WRITING COORDINATES TO RESTART FILE AT STEP 95000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 95000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 95000 79.9661 -49.1952 -43.6157 -49.1945 -189.458 -64.3827 -43.6147 -64.3833 -87.3322 GPRESSURE: 95000 81.1396 -2.65852 -46.6129 14.0398 -145.174 -53.8679 -59.8552 -193.972 -41.2484 PRESSAVG: 95000 6.55802 13.5664 9.03262 13.5664 -6.05111 -6.80443 9.03262 -6.8044 7.15576 GPRESSAVG: 95000 6.58607 13.1939 8.60517 14.2452 -5.95554 -6.63508 9.31467 -6.95302 7.08202 TIMING: 95000 CPU: 247.973, 0.00261532/step Wall: 247.973, 0.00261532/step, 7.19576 hours remaining, 205.648438 MB of memory in use. ENERGY: 95000 615.1956 1799.2065 1715.0442 99.6514 -212133.3718 18032.9155 0.0000 0.0000 34458.5083 -155412.8504 298.8421 -189871.3587 -155321.2229 299.1115 -65.6079 -35.0943 561063.5608 2.5542 2.5709 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95000 PRESSURE: 96000 -5.26365 0.587853 -114.387 0.587345 223.236 59.2947 -114.386 59.2946 72.5148 GPRESSURE: 96000 64.3675 78.3088 -198.466 94.2711 236.356 80.1699 -57.6722 176.254 90.6951 PRESSAVG: 96000 6.67369 -48.4527 -20.9801 -48.4527 -10.0151 15.6486 -20.98 15.6485 4.28818 GPRESSAVG: 96000 6.8231 -48.449 -20.6526 -48.4845 -10.2356 15.4774 -21.2233 15.8495 4.52584 TIMING: 96000 CPU: 250.558, 0.00258577/step Wall: 250.558, 0.00258577/step, 7.11375 hours remaining, 205.648438 MB of memory in use. ENERGY: 96000 563.0886 1791.1031 1739.8890 95.1692 -212815.8963 18421.9903 0.0000 0.0000 34403.1342 -155801.5219 298.3618 -190204.6561 -155711.6811 298.2820 96.8290 130.4727 561186.2593 0.3156 0.3711 LDB: ============= START OF LOAD BALANCING ============== 254.485 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 254.485 LDB: =============== DONE WITH MIGRATION ================ 254.487 LDB: ============= START OF LOAD BALANCING ============== 254.746 LDB: Largest compute 5841 load 0.024204 is 20.3% of average load 0.119367 LDB: Average compute 0.001334 is 1.1% of average load 0.119367 LDB: TIME 254.75 LOAD: AVG 0.119367 MAX 0.175353 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.801 MB LDB: TIME 254.75 LOAD: AVG 0.119367 MAX 0.175353 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.871 MB LDB: TIME 254.75 LOAD: AVG 0.119367 MAX 0.175353 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.871 MB LDB: ============== END OF LOAD BALANCING =============== 254.752 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 254.757 PRESSURE: 97000 151.536 11.3232 66.3641 11.3233 -6.24568 -40.924 66.3644 -40.9238 -30.1382 GPRESSURE: 97000 142.833 40.5648 127.941 39.9893 37.9146 76.8143 -6.69958 -121.525 37.3108 PRESSAVG: 97000 -30.6447 14.5092 -8.7035 14.5092 26.3253 32.2535 -8.70351 32.2535 11.5357 GPRESSAVG: 97000 -30.6977 14.0265 -8.79485 13.9552 26.5629 32.257 -8.49524 32.7336 11.2588 TIMING: 97000 CPU: 253.159, 0.00260091/step Wall: 253.159, 0.00260091/step, 7.15467 hours remaining, 206.328125 MB of memory in use. ENERGY: 97000 636.9607 1709.1646 1716.2529 104.4439 -212465.7984 18246.7625 0.0000 0.0000 34290.5198 -155761.6940 297.3852 -190052.2137 -155670.1750 298.4302 38.3842 72.6862 560558.6461 2.4055 2.3746 PRESSURE: 98000 -140.426 -38.0041 45.8881 -38.0036 -303.084 -73.3817 45.8877 -73.382 23.9866 GPRESSURE: 98000 -83.9868 -46.086 20.029 -18.5882 -276.262 -152.797 63.7712 -97.865 41.8514 PRESSAVG: 98000 29.7678 -3.08314 -1.10603 -3.08315 -34.4466 21.3834 -1.10603 21.3833 -6.64435 GPRESSAVG: 98000 29.7606 -3.33045 -0.962506 -3.14858 -34.5029 21.4633 -1.17391 21.0352 -6.38061 TIMING: 98000 CPU: 255.759, 0.00259993/step Wall: 255.759, 0.00259993/step, 7.15126 hours remaining, 206.398438 MB of memory in use. ENERGY: 98000 606.7186 1745.0623 1772.1602 101.5568 -212210.0331 18067.7812 0.0000 0.0000 34605.3118 -155311.4423 300.1152 -189916.7541 -155216.3635 298.4653 -139.8414 -106.1325 562452.6290 -3.7744 -3.7076 PRESSURE: 99000 -25.6103 -53.4259 92.0938 -53.4249 0.421816 23.386 92.0946 23.3875 92.55 GPRESSURE: 99000 -11.905 -44.9432 21.6041 -51.8853 43.8643 -38.7267 189.126 -58.3683 136.911 PRESSAVG: 99000 13.0664 1.85335 -3.88008 1.85334 -26.8516 -23.7298 -3.88007 -23.7298 19.1407 GPRESSAVG: 99000 13.0824 1.91112 -3.67709 2.57621 -26.6321 -23.9779 -3.85403 -23.968 18.9411 TIMING: 99000 CPU: 258.363, 0.00260355/step Wall: 258.363, 0.00260355/step, 7.16049 hours remaining, 206.398438 MB of memory in use. ENERGY: 99000 579.1477 1791.8658 1725.1274 104.2560 -212414.8524 18397.4538 0.0000 0.0000 34630.2880 -155186.7137 300.3318 -189817.0017 -155091.3242 299.4093 22.4538 56.2902 562201.2599 1.7852 1.7971 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 100000 WRITING COORDINATES TO RESTART FILE AT STEP 100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 100000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 100000 195.87 -5.48563 102.128 -5.48615 213.369 -133.287 102.129 -133.287 67.3823 GPRESSURE: 100000 221.303 -63.0195 115.917 49.5789 264.956 -140.289 87.7926 -141.455 97.4278 PRESSAVG: 100000 22.4721 -13.0885 -4.75078 -13.0885 -30.3688 -19.5773 -4.75075 -19.5773 -6.98104 GPRESSAVG: 100000 22.4802 -13.32 -4.44264 -13.8479 -30.3732 -19.6135 -4.48483 -19.3845 -6.76677 TIMING: 100000 CPU: 261.035, 0.002672/step Wall: 261.035, 0.002672/step, 7.34799 hours remaining, 206.398438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 100000 570.9380 1809.5613 1696.7911 99.6617 -212104.7095 18342.9722 0.0000 0.0000 34483.7981 -155100.9871 299.0614 -189584.7852 -155015.5251 300.0297 158.8735 194.5625 560324.0729 -4.9593 -4.8866 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 100000 LDB: ============= START OF LOAD BALANCING ============== 264.967 LDB: ============== END OF LOAD BALANCING =============== 264.967 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 264.968 LDB: ============= START OF LOAD BALANCING ============== 265.228 LDB: Largest compute 5841 load 0.022861 is 19.1% of average load 0.119438 LDB: Average compute 0.001329 is 1.1% of average load 0.119438 LDB: TIME 265.232 LOAD: AVG 0.119438 MAX 0.175222 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.355 MB LDB: TIME 265.232 LOAD: AVG 0.119438 MAX 0.175222 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.359 MB LDB: TIME 265.232 LOAD: AVG 0.119438 MAX 0.175222 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.359 MB LDB: ============== END OF LOAD BALANCING =============== 265.234 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 265.238 PRESSURE: 101000 2.71176 18.6849 76.9783 18.6856 -140.51 22.3116 76.9778 22.3109 -8.76968 GPRESSURE: 101000 33.1712 -43.6537 102.259 -2.27098 -101.142 118.693 138.548 -83.1811 21.1557 PRESSAVG: 101000 5.51538 4.31122 -47.154 4.31121 41.3517 1.27947 -47.154 1.27951 -48.6311 GPRESSAVG: 101000 5.27423 4.46383 -47.4484 4.69156 41.6228 1.36589 -47.7779 0.983833 -48.7579 TIMING: 101000 CPU: 263.642, 0.00260671/step Wall: 263.642, 0.00260671/step, 7.16773 hours remaining, 204.640625 MB of memory in use. ENERGY: 101000 634.0363 1751.4014 1741.9272 101.4173 -212594.6499 18436.7513 0.0000 0.0000 34418.9378 -155510.1786 298.4989 -189929.1164 -155411.3380 300.3218 -48.8560 -15.6052 562806.4134 -0.5880 -0.6203 PRESSURE: 102000 -82.4375 52.8108 -57.4904 52.8104 -56.5159 20.2729 -57.4915 20.2715 169.383 GPRESSURE: 102000 -75.3975 -67.7212 -72.4032 134.416 78.5011 13.3095 37.9956 32.0161 125.323 PRESSAVG: 102000 -3.35398 6.52805 -52.078 6.52805 -5.12658 -0.649409 -52.0779 -0.649408 19.4752 GPRESSAVG: 102000 -3.40921 6.53523 -52.1616 6.56257 -5.03284 -0.739749 -51.4552 -0.511348 19.5757 TIMING: 102000 CPU: 266.236, 0.00259417/step Wall: 266.236, 0.00259417/step, 7.13252 hours remaining, 204.769531 MB of memory in use. ENERGY: 102000 598.7387 1768.1027 1696.0074 93.0236 -211886.3713 18268.6453 0.0000 0.0000 34338.6363 -155123.2172 297.8025 -189461.8535 -155034.0977 299.6369 10.1433 42.8090 563235.8510 3.6649 3.7112 PRESSURE: 103000 -103.909 6.03622 248.844 6.03713 -126.524 -149.121 248.845 -149.122 -139.398 GPRESSURE: 103000 -80.5271 -2.93071 220.478 45.6258 -92.9943 -82.7174 273.658 -105.324 -105.225 PRESSAVG: 103000 6.52392 5.31532 -20.6421 5.31534 -39.7751 1.91502 -20.6421 1.91505 33.4776 GPRESSAVG: 103000 6.74279 5.34913 -20.603 5.03256 -39.8992 1.86686 -21.1473 1.93616 33.3683 TIMING: 103000 CPU: 268.829, 0.00259334/step Wall: 268.829, 0.00259334/step, 7.12952 hours remaining, 204.851562 MB of memory in use. ENERGY: 103000 577.4360 1766.6776 1736.8380 94.4372 -212236.2188 17970.8539 0.0000 0.0000 34529.5003 -155560.4758 299.4577 -190089.9761 -155459.8986 299.1866 -123.2771 -92.9155 561835.2667 0.0755 0.0706 PRESSURE: 104000 189.062 31.9686 130.597 31.9672 386.818 29.7991 130.597 29.8009 60.9838 GPRESSURE: 104000 227.255 40.6493 93.5529 -49.7686 379.266 -51.5585 128.773 51.2491 125.505 PRESSAVG: 104000 6.16487 10.6428 21.9899 10.6428 3.2791 7.40855 21.9899 7.40853 -17.5993 GPRESSAVG: 104000 6.06738 10.7029 21.5394 10.7076 3.34627 7.55069 22.1528 7.14603 -17.5677 TIMING: 104000 CPU: 271.431, 0.00260154/step Wall: 271.431, 0.00260154/step, 7.15135 hours remaining, 204.851562 MB of memory in use. ENERGY: 104000 628.1607 1751.9372 1734.5594 94.4727 -212806.5876 18547.8677 0.0000 0.0000 34497.1723 -155552.4176 299.1774 -190049.5899 -155454.0096 299.3133 212.2881 244.0085 560982.6220 -2.7184 -2.7180 LDB: ============= START OF LOAD BALANCING ============== 275.366 LDB: ============== END OF LOAD BALANCING =============== 275.366 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 275.367 LDB: ============= START OF LOAD BALANCING ============== 275.629 LDB: Largest compute 5841 load 0.024473 is 20.5% of average load 0.119349 LDB: Average compute 0.001336 is 1.1% of average load 0.119349 LDB: TIME 275.632 LOAD: AVG 0.119349 MAX 0.175207 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.066 MB LDB: TIME 275.633 LOAD: AVG 0.119349 MAX 0.175207 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.066 MB LDB: TIME 275.633 LOAD: AVG 0.119349 MAX 0.175207 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.066 MB LDB: ============== END OF LOAD BALANCING =============== 275.634 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 275.639 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 105000 WRITING COORDINATES TO RESTART FILE AT STEP 105000 FINISHED WRITING RESTART COORDINATES PRESSURE: 105000 143.464 -253.296 -72.9872 -253.296 120.709 -109.608 -72.9874 -109.608 87.3116 GPRESSURE: 105000 117.097 -196.537 -116.42 -236.23 199.965 -146.7 -89.1878 -97.9018 132.178 PRESSAVG: 105000 22.8184 -3.51285 18.8688 -3.5128 -2.16555 -12.8633 18.8688 -12.8633 -29.7751 GPRESSAVG: 105000 22.8786 -3.29232 18.9357 -3.44278 -2.064 -13.4925 18.9672 -13.0671 -29.896 TIMING: 105000 CPU: 274.059, 0.00262884/step Wall: 274.059, 0.00262884/step, 7.22565 hours remaining, 205.042969 MB of memory in use. ENERGY: 105000 612.3611 1815.5844 1721.3076 100.2698 -212382.7279 18422.0881 0.0000 0.0000 34538.3238 -155172.7931 299.5343 -189711.1169 -155071.5885 299.3864 117.1614 149.7467 561915.7783 -3.0407 -3.0271 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 105000 WRITING VELOCITIES TO RESTART FILE AT STEP 105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 106000 239.162 141.19 -188.567 141.19 -240.843 47.8366 -188.566 47.8386 -326.375 GPRESSURE: 106000 279.475 76.4993 -192.273 132.851 -207.407 -12.6651 -165.475 62.3014 -300.658 PRESSAVG: 106000 40.0498 28.4746 43.4934 28.4746 -9.60246 3.17085 43.4934 3.17083 -36.5015 GPRESSAVG: 106000 40.3651 28.3936 43.8186 28.5543 -9.32098 3.43691 42.8373 3.4162 -36.9262 TIMING: 106000 CPU: 276.664, 0.00260408/step Wall: 276.664, 0.00260408/step, 7.15689 hours remaining, 205.042969 MB of memory in use. ENERGY: 106000 619.7084 1824.2662 1735.6525 119.2402 -212294.3034 18128.6400 0.0000 0.0000 34555.4070 -155311.3891 299.6824 -189866.7961 -155214.0222 299.2625 -109.3519 -76.1967 562386.3706 -2.0181 -1.9607 PRESSURE: 107000 -114.584 -44.3368 0.4785 -44.3363 25.4458 -70.9958 0.478899 -70.9952 -84.9227 GPRESSURE: 107000 -96.8592 -100.467 -53.374 -51.733 94.4048 -28.9569 -8.27492 -63.4337 -83.6437 PRESSAVG: 107000 57.1515 2.08726 -18.8649 2.08726 -50.3757 14.3002 -18.8649 14.3001 11.1868 GPRESSAVG: 107000 56.9295 2.018 -18.8773 2.01911 -50.6354 14.3062 -18.7714 14.4113 11.4675 TIMING: 107000 CPU: 279.26, 0.00259684/step Wall: 279.26, 0.00259684/step, 7.13626 hours remaining, 205.042969 MB of memory in use. ENERGY: 107000 608.5790 1834.7743 1739.9765 96.5239 -212564.3680 18287.1201 0.0000 0.0000 34353.1082 -155644.2860 297.9280 -189997.3942 -155548.6798 298.6741 -58.0202 -28.6994 560545.5153 5.9875 5.9205 PRESSURE: 108000 -80.4636 63.6768 29.5829 63.6768 105.73 62.753 29.5828 62.7524 -37.0558 GPRESSURE: 108000 -93.0857 109.758 88.0464 62.1821 155.401 39.1228 39.1448 68.9544 11.139 PRESSAVG: 108000 -13.7623 9.28665 13.7999 9.28666 5.63786 -23.4583 13.7998 -23.4583 3.9395 GPRESSAVG: 108000 -13.8268 9.69503 13.8116 9.15028 5.6257 -23.0636 13.6245 -23.7933 3.88258 TIMING: 108000 CPU: 281.855, 0.00259432/step Wall: 281.855, 0.00259432/step, 7.12862 hours remaining, 205.042969 MB of memory in use. ENERGY: 108000 593.4785 1788.4444 1739.4615 100.5341 -213153.0416 18553.2829 0.0000 0.0000 34518.8668 -155858.9732 299.3655 -190377.8400 -155764.0125 298.4222 -3.9298 24.4849 561096.3673 -1.3950 -1.4395 LDB: ============= START OF LOAD BALANCING ============== 285.784 LDB: ============== END OF LOAD BALANCING =============== 285.785 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 285.786 LDB: ============= START OF LOAD BALANCING ============== 286.046 LDB: Largest compute 5841 load 0.024049 is 20.1% of average load 0.119402 LDB: Average compute 0.001335 is 1.1% of average load 0.119402 LDB: TIME 286.049 LOAD: AVG 0.119402 MAX 0.173799 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.582 MB LDB: TIME 286.05 LOAD: AVG 0.119402 MAX 0.173799 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.582 MB LDB: TIME 286.05 LOAD: AVG 0.119402 MAX 0.173799 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.582 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 286.052 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 286.056 PRESSURE: 109000 47.7642 72.8708 74.3724 72.8695 199.229 109.5 74.3709 109.501 -93.27 GPRESSURE: 109000 73.1889 23.0824 206.35 158.385 190.327 119.957 -16.8957 133.076 -18.5035 PRESSAVG: 109000 18.8257 26.4751 -2.24938 26.4752 -3.32751 -25.9614 -2.24942 -25.9614 -8.34891 GPRESSAVG: 109000 18.9948 26.3395 -1.6367 26.4522 -3.3704 -25.7471 -2.09675 -25.823 -8.20379 TIMING: 109000 CPU: 284.458, 0.00260315/step Wall: 284.458, 0.00260315/step, 7.15216 hours remaining, 206.636719 MB of memory in use. ENERGY: 109000 606.5119 1760.8812 1733.7613 119.8186 -212260.9078 18379.2119 0.0000 0.0000 34370.1478 -155290.5750 298.0757 -189660.7228 -155196.2813 298.5816 51.2411 81.6708 561123.9074 2.3831 2.4735 PRESSURE: 110000 -234.562 7.30867 -97.7904 7.30739 -300.255 304.49 -97.7916 304.49 -237.751 GPRESSURE: 110000 -141.843 -64.7006 -95.1251 19.0192 -303.664 227.618 -70.8651 327.09 -220.28 PRESSAVG: 110000 12.102 -1.89525 -20.3804 -1.89525 -13.2831 0.0907191 -20.3804 0.0907182 -5.9238 GPRESSAVG: 110000 12.0681 -1.91009 -20.737 -1.55528 -13.2278 0.137677 -20.0114 -0.0078793 -5.87126 TIMING: 110000 CPU: 287.049, 0.00259134/step Wall: 287.049, 0.00259134/step, 7.11898 hours remaining, 206.839844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 110000 594.5504 1795.4094 1718.7981 100.9869 -212038.4035 17943.0742 0.0000 0.0000 34516.4317 -155369.1528 299.3444 -189885.5845 -155268.2621 299.0862 -257.5225 -221.9290 562834.9119 -2.3683 -2.3436 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 110000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 110000 WRITING COORDINATES TO RESTART FILE AT STEP 110000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 110000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 111000 -41.9787 10.5661 31.4417 10.5651 -100.469 32.0199 31.442 32.0206 -92.4073 GPRESSURE: 111000 -33.6006 79.5455 20.1051 -74.152 -36.1661 56.093 29.8127 32.2301 -60.9206 PRESSAVG: 111000 35.5421 -8.72061 -8.71822 -8.72055 23.3366 4.04854 -8.71821 4.04858 -39.8042 GPRESSAVG: 111000 35.6482 -8.71589 -9.49125 -8.99609 23.211 3.75988 -8.8535 4.70876 -39.9695 TIMING: 111000 CPU: 289.663, 0.0026138/step Wall: 289.663, 0.0026138/step, 7.17995 hours remaining, 206.964844 MB of memory in use. ENERGY: 111000 580.4351 1740.5902 1729.9207 104.3170 -212291.3560 18282.6746 0.0000 0.0000 34534.6677 -155318.7506 299.5025 -189853.4184 -155224.0235 299.9228 -78.2850 -43.5624 562455.9340 6.3581 6.2966 PRESSURE: 112000 75.2506 30.7324 82.2349 30.7323 -150.486 13.5266 82.2348 13.5248 -48.4987 GPRESSURE: 112000 99.3555 -42.4945 123.106 -30.5811 -100.685 51.0184 29.2859 65.5677 -30.7789 PRESSAVG: 112000 -18.0927 1.30962 -31.6217 1.30961 11.4145 -22.003 -31.6217 -22.003 17.7286 GPRESSAVG: 112000 -17.9949 1.16586 -30.8767 1.71155 11.1855 -21.5392 -32.0412 -22.5954 17.9833 TIMING: 112000 CPU: 292.261, 0.00259848/step Wall: 292.261, 0.00259848/step, 7.13716 hours remaining, 206.964844 MB of memory in use. ENERGY: 112000 604.6380 1766.6698 1722.4211 98.6895 -212645.3863 18277.9046 0.0000 0.0000 34530.3178 -155644.7456 299.4648 -190175.0634 -155552.1087 298.9272 -41.2447 -10.7030 561125.9590 3.6835 3.7247 LDB: ============= START OF LOAD BALANCING ============== 296.195 LDB: ============== END OF LOAD BALANCING =============== 296.195 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 296.197 LDB: ============= START OF LOAD BALANCING ============== 296.458 LDB: Largest compute 5841 load 0.025253 is 21.1% of average load 0.119444 LDB: Average compute 0.001337 is 1.1% of average load 0.119444 LDB: TIME 296.461 LOAD: AVG 0.119444 MAX 0.177648 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.863 MB LDB: TIME 296.462 LOAD: AVG 0.119444 MAX 0.177648 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.863 MB LDB: TIME 296.462 LOAD: AVG 0.119444 MAX 0.177648 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.863 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 296.464 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 296.468 PRESSURE: 113000 31.4736 39.8828 96.1632 39.8818 320.777 169.6 96.1636 169.6 112.494 GPRESSURE: 113000 56.5715 47.4454 120.342 75.4293 333.073 267.052 124.219 122.002 176.9 PRESSAVG: 113000 -8.35893 24.7943 15.0584 24.7943 4.51585 -24.8125 15.0585 -24.8125 9.47228 GPRESSAVG: 113000 -8.71439 25.2455 15.0244 24.7071 4.87053 -24.8351 15.1672 -24.7759 9.47182 TIMING: 113000 CPU: 294.876, 0.0026148/step Wall: 294.876, 0.0026148/step, 7.18126 hours remaining, 206.386719 MB of memory in use. ENERGY: 113000 584.2709 1797.5736 1726.0255 105.8134 -212583.9238 18650.9343 0.0000 0.0000 34440.7859 -155278.5203 298.6884 -189719.3062 -155191.5920 298.4433 154.9147 188.8484 562409.6952 1.8764 1.8760 PRESSURE: 114000 -53.8162 -6.28941 51.6396 -6.28989 -224.073 -26.7481 51.6388 -26.7483 -129.532 GPRESSURE: 114000 -97.0614 -40.0685 -5.92928 1.28378 -140.601 -66.921 68.1618 -36.5747 -62.4409 PRESSAVG: 114000 20.6564 11.4878 -16.1875 11.4878 -9.05286 22.1653 -16.1875 22.1653 -4.08702 GPRESSAVG: 114000 20.8959 11.2278 -16.2563 11.8536 -9.16932 21.7752 -15.9338 22.6977 -4.29965 TIMING: 114000 CPU: 297.473, 0.00259708/step Wall: 297.473, 0.00259708/step, 7.13186 hours remaining, 206.730469 MB of memory in use. ENERGY: 114000 652.8735 1808.0395 1707.8970 109.8897 -212656.0977 18421.0770 0.0000 0.0000 34448.5941 -155507.7270 298.7561 -189956.3211 -155418.3966 299.6519 -135.8071 -100.0343 562441.8166 2.5055 2.4757 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 115000 WRITING COORDINATES TO RESTART FILE AT STEP 115000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 115000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 115000 -38.644 -27.3518 5.24455 -27.3515 -1.42688 121.234 5.24469 121.233 -203.111 GPRESSURE: 115000 -14.9981 6.59912 36.9495 34.7029 28.221 65.6671 -28.9428 147.126 -165.768 PRESSAVG: 115000 16.4727 -13.8395 -0.470238 -13.8395 -26.6362 -13.1388 -0.470242 -13.1387 -1.4151 GPRESSAVG: 115000 16.3635 -13.9502 -0.39964 -14.0432 -26.6574 -12.5159 -0.673607 -13.5009 -1.31196 TIMING: 115000 CPU: 300.152, 0.00267852/step Wall: 300.152, 0.00267852/step, 7.35476 hours remaining, 206.855469 MB of memory in use. ENERGY: 115000 579.1192 1795.5530 1734.3178 101.7844 -212507.3448 18264.0215 0.0000 0.0000 34396.5463 -155636.0026 298.3047 -190032.5489 -155531.7202 298.6213 -81.0607 -50.8483 561682.7497 -3.8595 -3.8686 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 115000 PRESSURE: 116000 -182.146 7.15028 -106.179 7.1508 -111.378 1.60229 -106.18 1.6024 -204.235 GPRESSURE: 116000 -111.135 30.9269 -89.1708 -41.6221 -95.2361 87.4457 -96.6834 -97.3144 -209.338 PRESSAVG: 116000 -2.90545 -23.0377 -5.6754 -23.0377 -6.81863 -4.85911 -5.67535 -4.8591 18.5924 GPRESSAVG: 116000 -2.78644 -23.4487 -5.64358 -22.7566 -6.7703 -5.12711 -5.27519 -4.73475 18.4039 TIMING: 116000 CPU: 302.749, 0.00259729/step Wall: 302.749, 0.00259729/step, 7.13101 hours remaining, 206.855469 MB of memory in use. ENERGY: 116000 630.0198 1743.7034 1730.1985 101.9182 -211935.5459 17921.0925 0.0000 0.0000 34404.1128 -155404.5007 298.3703 -189808.6134 -155304.9449 298.7817 -165.9197 -138.5697 562689.4438 2.9561 2.9491 LDB: ============= START OF LOAD BALANCING ============== 306.68 LDB: ============== END OF LOAD BALANCING =============== 306.68 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 306.682 LDB: ============= START OF LOAD BALANCING ============== 306.943 LDB: Largest compute 5841 load 0.024571 is 20.6% of average load 0.119418 LDB: Average compute 0.001337 is 1.1% of average load 0.119418 LDB: TIME 306.946 LOAD: AVG 0.119418 MAX 0.175108 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.453 MB LDB: TIME 306.947 LOAD: AVG 0.119418 MAX 0.175108 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.656 MB LDB: TIME 306.947 LOAD: AVG 0.119418 MAX 0.175108 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.656 MB LDB: ============== END OF LOAD BALANCING =============== 306.949 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 306.953 PRESSURE: 117000 15.0901 -106.74 -168.842 -106.741 -143.661 65.2598 -168.843 65.2597 -478.616 GPRESSURE: 117000 70.1365 -129.206 -147.411 -80.2744 -138.093 -5.09244 -177.856 -7.43056 -440.31 PRESSAVG: 117000 9.09937 -20.685 -9.78967 -20.685 8.60196 11.2519 -9.7897 11.2519 -17.4076 GPRESSAVG: 117000 9.03408 -20.2255 -9.52476 -21.0471 8.702 11.1474 -10.0667 11.127 -17.2694 TIMING: 117000 CPU: 305.358, 0.00260872/step Wall: 305.358, 0.00260872/step, 7.16167 hours remaining, 204.074219 MB of memory in use. ENERGY: 117000 570.9628 1816.1410 1727.9934 109.0820 -212375.2839 17981.6629 0.0000 0.0000 34687.0292 -155482.4126 300.8239 -190169.4419 -155383.6557 299.2012 -202.3955 -169.4222 561983.4555 0.0979 0.1556 PRESSURE: 118000 -265.364 -91.6113 191.136 -91.6104 -14.4926 -51.8182 191.136 -51.8177 -168.392 GPRESSURE: 118000 -210.494 -104.34 179.783 -98.3751 -29.0975 -59.2183 228.662 -104.958 -113.958 PRESSAVG: 118000 -4.10056 35.9759 -5.94289 35.9759 -6.19027 -6.54748 -5.94293 -6.54745 17.9368 GPRESSAVG: 118000 -4.02939 36.1345 -5.77183 36.0729 -6.11342 -6.4427 -6.03197 -6.67782 17.8984 TIMING: 118000 CPU: 307.954, 0.0025962/step Wall: 307.954, 0.0025962/step, 7.12658 hours remaining, 204.074219 MB of memory in use. ENERGY: 118000 570.8199 1805.3583 1721.3253 110.8535 -212206.3533 17991.6176 0.0000 0.0000 34470.5259 -155535.8528 298.9463 -190006.3787 -155441.6539 298.8936 -149.4162 -117.8500 561713.0814 2.5487 2.5852 PRESSURE: 119000 -129.799 37.4889 72.3 37.4879 145.947 48.8939 72.2992 48.8946 -198.464 GPRESSURE: 119000 -85.7076 125.096 28.0917 70.124 160.3 72.3558 59.8449 91.1712 -151.497 PRESSAVG: 119000 -20.0139 0.32226 -1.46253 0.322285 60.3668 17.6203 -1.4625 17.6203 -22.3291 GPRESSAVG: 119000 -19.9506 -0.117669 -1.60001 0.898457 60.4717 17.5149 -1.54843 17.4502 -22.3677 TIMING: 119000 CPU: 310.544, 0.00258979/step Wall: 310.544, 0.00258979/step, 7.10824 hours remaining, 204.074219 MB of memory in use. ENERGY: 119000 584.5161 1714.8441 1732.2069 87.3478 -212243.7954 18304.3663 0.0000 0.0000 34370.9146 -155449.5997 298.0824 -189820.5143 -155351.0536 298.8510 -60.7723 -25.6349 562653.6108 6.0079 6.0511 PRESSURE: 120000 72.7311 -50.6767 -38.1033 -50.6763 -39.1502 112.39 -38.1025 112.388 -544.317 GPRESSURE: 120000 56.29 -58.4504 -52.9883 -42.967 -47.1436 161.09 7.87187 112.32 -417.634 PRESSAVG: 120000 -7.09499 -11.4211 0.127623 -11.4211 40.2838 8.79728 0.127604 8.79726 -30.8681 GPRESSAVG: 120000 -7.28739 -11.4028 0.144099 -11.8784 40.5163 8.56303 0.0741513 8.72524 -30.8181 TIMING: 120000 CPU: 313.13, 0.00258602/step Wall: 313.13, 0.00258602/step, 7.0972 hours remaining, 204.074219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 120000 613.7889 1767.2223 1732.1139 102.7950 -211970.8344 17903.7762 0.0000 0.0000 34272.8599 -155578.2782 297.2320 -189851.1381 -155484.9175 298.7627 -170.2453 -136.1624 560604.7433 0.7736 0.8036 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 120000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 120000 WRITING COORDINATES TO RESTART FILE AT STEP 120000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 120000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 317.079 LDB: ============== END OF LOAD BALANCING =============== 317.079 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 317.08 LDB: ============= START OF LOAD BALANCING ============== 317.341 LDB: Largest compute 5841 load 0.024559 is 20.6% of average load 0.119459 LDB: Average compute 0.001328 is 1.1% of average load 0.119459 LDB: TIME 317.344 LOAD: AVG 0.119459 MAX 0.171519 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.359 MB LDB: TIME 317.344 LOAD: AVG 0.119459 MAX 0.171519 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.438 MB LDB: TIME 317.345 LOAD: AVG 0.119459 MAX 0.171519 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.438 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 317.347 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 317.351 PRESSURE: 121000 69.6773 -51.9663 -32.8641 -51.9651 178.651 62.6724 -32.8632 62.6735 -7.3377 GPRESSURE: 121000 79.4177 -110.748 14.0013 -23.9921 237.42 64.9759 -100.398 30.6174 9.93697 PRESSAVG: 121000 24.0551 -23.4328 -17.4341 -23.4328 -0.504117 -1.94412 -17.4341 -1.94415 -2.94119 GPRESSAVG: 121000 23.9417 -23.3678 -17.8132 -23.8642 -0.61751 -1.6377 -17.2098 -1.94482 -2.89083 TIMING: 121000 CPU: 315.753, 0.00262345/step Wall: 315.753, 0.00262345/step, 7.19917 hours remaining, 206.332031 MB of memory in use. ENERGY: 121000 630.5565 1774.9538 1741.3019 98.1540 -212319.8599 18310.8741 0.0000 0.0000 34253.5242 -155510.4953 297.0643 -189764.0195 -155421.1568 298.6592 80.3303 108.9249 560963.5303 6.8699 6.8111 PRESSURE: 122000 40.1199 -46.7078 18.4022 -46.7071 -157.21 62.8179 18.4023 62.8172 -189.893 GPRESSURE: 122000 80.3566 -6.50257 -51.9865 -106.47 -106.52 93.9573 45.1224 63.1557 -179.056 PRESSAVG: 122000 5.43986 -29.3732 -17.9277 -29.3732 7.25326 4.24324 -17.9277 4.24323 -6.86763 GPRESSAVG: 122000 5.43676 -28.7425 -17.5065 -29.6436 7.37173 4.27598 -17.8371 4.38527 -6.8855 TIMING: 122000 CPU: 318.353, 0.00259949/step Wall: 318.353, 0.00259949/step, 7.1327 hours remaining, 206.605469 MB of memory in use. ENERGY: 122000 606.7427 1747.1054 1720.5063 99.0735 -212285.7625 18189.6650 0.0000 0.0000 34477.7205 -155444.9491 299.0087 -189922.6696 -155356.4126 299.0021 -102.3277 -68.4065 562491.3505 1.9418 1.9743 PRESSURE: 123000 -246.446 128.049 9.76604 128.05 -320.59 -121.683 9.76631 -121.683 -270.511 GPRESSURE: 123000 -253.844 92.1915 -106.038 154.533 -226.081 -92.0179 -42.27 -77.5519 -246.61 PRESSAVG: 123000 -38.6207 -6.21466 3.44184 -6.21465 20.5029 -31.2323 3.44185 -31.2323 23.5307 GPRESSAVG: 123000 -38.4911 -6.92404 3.54971 -5.31966 20.4207 -31.2092 3.20526 -31.3687 23.6609 TIMING: 123000 CPU: 320.949, 0.00259649/step Wall: 320.949, 0.00259649/step, 7.12377 hours remaining, 206.605469 MB of memory in use. ENERGY: 123000 610.4792 1704.3493 1717.6270 107.3536 -212135.2611 17961.9439 0.0000 0.0000 34298.6386 -155734.8694 297.4556 -190033.5080 -155642.7826 298.1663 -279.1824 -242.1785 562857.3906 1.8043 1.8635 PRESSURE: 124000 56.6953 73.4263 52.1237 73.4271 110.407 -197.622 52.125 -197.624 133.775 GPRESSURE: 124000 69.7961 41.5158 67.4823 175.635 185.729 -144.079 -2.23315 -124.868 129.004 PRESSAVG: 124000 -20.9498 53.6212 28.4292 53.6212 9.42399 9.9915 28.4292 9.99152 29.1372 GPRESSAVG: 124000 -20.9184 54.0827 28.3932 52.9537 9.55191 9.98047 28.5303 9.38029 29.1403 TIMING: 124000 CPU: 323.541, 0.00259123/step Wall: 323.541, 0.00259123/step, 7.1086 hours remaining, 206.605469 MB of memory in use. ENERGY: 124000 575.4757 1790.2400 1720.0538 111.6048 -212752.4041 18609.2571 0.0000 0.0000 34320.5066 -155625.2661 297.6452 -189945.7728 -155540.4009 298.0686 100.2926 128.1763 563166.6998 5.8705 5.9246 LDB: ============= START OF LOAD BALANCING ============== 327.469 LDB: ============== END OF LOAD BALANCING =============== 327.469 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 327.471 LDB: ============= START OF LOAD BALANCING ============== 327.73 LDB: Largest compute 5841 load 0.024940 is 20.9% of average load 0.119451 LDB: Average compute 0.001336 is 1.1% of average load 0.119451 LDB: TIME 327.734 LOAD: AVG 0.119451 MAX 0.173218 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.105 MB LDB: TIME 327.734 LOAD: AVG 0.119451 MAX 0.173218 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.109 MB LDB: TIME 327.734 LOAD: AVG 0.119451 MAX 0.173218 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.109 MB LDB: ============== END OF LOAD BALANCING =============== 327.736 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 327.741 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 125000 WRITING COORDINATES TO RESTART FILE AT STEP 125000 FINISHED WRITING RESTART COORDINATES PRESSURE: 125000 79.4827 3.07025 -102.751 3.07041 141.172 11.8434 -102.751 11.8436 374.338 GPRESSURE: 125000 165.487 19.3578 -92.5562 45.1017 143.862 67.5511 -125.497 -133.437 387.708 PRESSAVG: 125000 8.90081 21.6241 -2.93408 21.6241 6.18201 15.7962 -2.9341 15.7962 -9.38115 GPRESSAVG: 125000 8.84539 21.3608 -2.98478 21.7667 6.11607 15.7632 -2.97603 16.3385 -9.12965 TIMING: 125000 CPU: 326.154, 0.00261359/step Wall: 326.154, 0.00261359/step, 7.16923 hours remaining, 208.066406 MB of memory in use. ENERGY: 125000 567.6619 1781.5052 1716.5191 100.8040 -212300.5942 18377.0044 0.0000 0.0000 34623.3347 -155133.7648 300.2715 -189757.0995 -155041.6183 298.6148 198.3312 232.3524 560560.4901 1.9006 1.9439 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 125000 WRITING VELOCITIES TO RESTART FILE AT STEP 125000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 126000 39.0777 60.309 17.947 60.3086 -100.03 -10.336 17.9469 -10.334 -284.912 GPRESSURE: 126000 43.1382 89.0839 83.6516 68.9197 -61.6559 -118.567 -7.56177 51.5506 -228.181 PRESSAVG: 126000 8.17364 16.7669 -18.2342 16.7669 -21.1137 -0.95067 -18.2342 -0.950672 0.0138816 GPRESSAVG: 126000 8.20473 16.8026 -18.0727 16.7965 -20.9526 -0.911104 -18.0704 -0.862379 -0.103879 TIMING: 126000 CPU: 328.753, 0.0025991/step Wall: 328.753, 0.0025991/step, 7.12874 hours remaining, 208.066406 MB of memory in use. ENERGY: 126000 573.6702 1754.7079 1720.9855 111.0759 -211968.3127 18010.3696 0.0000 0.0000 34606.1984 -155191.3052 300.1229 -189797.5036 -155090.9329 299.7067 -115.2880 -82.2330 560938.3106 -4.3087 -4.2839 PRESSURE: 127000 -240.96 72.0635 -21.6476 72.0644 128.407 86.2088 -21.6487 86.2074 80.4892 GPRESSURE: 127000 -209.319 1.04372 -44.2125 69.7843 209.945 124.157 -9.94593 146.58 76.7132 PRESSAVG: 127000 1.9642 26.6703 -14.8737 26.6703 2.37914 10.6037 -14.8737 10.6037 -10.7422 GPRESSAVG: 127000 2.0449 26.6722 -14.8882 26.6994 2.36292 10.7832 -14.3252 11.1082 -10.7293 TIMING: 127000 CPU: 331.351, 0.00259768/step Wall: 331.351, 0.00259768/step, 7.12413 hours remaining, 208.210938 MB of memory in use. ENERGY: 127000 585.9214 1747.7261 1729.5860 94.3113 -212411.0322 18223.3468 0.0000 0.0000 34652.1872 -155377.9536 300.5217 -190030.1407 -155288.3934 298.7052 -10.6879 25.7796 561013.2539 -2.1330 -2.1072 PRESSURE: 128000 150.266 -16.3923 59.6495 -16.3912 379.715 120.837 59.6504 120.836 -53.5971 GPRESSURE: 128000 193.896 10.5743 80.78 -49.2227 349.616 183.415 15.1756 119.285 36.9085 PRESSAVG: 128000 22.3484 -8.59697 -2.84756 -8.59695 3.18496 15.4866 -2.84757 15.4866 -30.7995 GPRESSAVG: 128000 22.4223 -8.87339 -2.64899 -8.69809 3.15933 15.3938 -3.18448 15.0808 -30.8014 TIMING: 128000 CPU: 333.939, 0.00258825/step Wall: 333.939, 0.00258825/step, 7.09756 hours remaining, 208.210938 MB of memory in use. ENERGY: 128000 558.5168 1786.2934 1723.7907 99.1016 -212226.8394 18333.2327 0.0000 0.0000 34646.5289 -155079.3753 300.4727 -189725.9042 -154985.2587 299.1904 158.7945 193.4734 561798.7719 -1.7554 -1.7399 LDB: ============= START OF LOAD BALANCING ============== 337.869 LDB: ============== END OF LOAD BALANCING =============== 337.869 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 337.871 LDB: ============= START OF LOAD BALANCING ============== 338.132 LDB: Largest compute 5841 load 0.024016 is 20.1% of average load 0.119494 LDB: Average compute 0.001332 is 1.1% of average load 0.119494 LDB: TIME 338.136 LOAD: AVG 0.119494 MAX 0.175577 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.719 MB LDB: TIME 338.136 LOAD: AVG 0.119494 MAX 0.175577 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.723 MB LDB: TIME 338.136 LOAD: AVG 0.119494 MAX 0.175577 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.723 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 338.138 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 338.142 PRESSURE: 129000 -34.2646 20.9816 180.492 20.982 114.341 2.6198 180.492 2.62082 173.397 GPRESSURE: 129000 -25.564 76.0877 247.597 -21.9256 179.136 -11.9562 -8.82122 -70.9697 205.41 PRESSAVG: 129000 -13.1646 -0.295384 20.777 -0.295405 4.78428 18.2458 20.777 18.2458 10.8883 GPRESSAVG: 129000 -12.976 0.311071 20.5793 -0.361189 4.86316 17.7706 20.8196 18.27 10.6308 TIMING: 129000 CPU: 336.548, 0.00260832/step Wall: 336.548, 0.00260832/step, 7.15187 hours remaining, 205.875000 MB of memory in use. ENERGY: 129000 595.6021 1759.3746 1727.7459 107.2527 -212601.3050 18383.0586 0.0000 0.0000 34456.5566 -155571.7146 298.8251 -190028.2712 -155482.0757 299.0155 84.4911 119.6607 561542.1060 0.8360 0.8393 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 130000 WRITING COORDINATES TO RESTART FILE AT STEP 130000 FINISHED WRITING RESTART COORDINATES PRESSURE: 130000 -75.6852 58.1696 39.6756 58.17 -126.148 -127.925 39.6764 -127.924 -330.431 GPRESSURE: 130000 -109.441 65.3355 44.7173 29.0223 -33.1882 -121.868 -13.8994 -95.0343 -294.289 PRESSAVG: 130000 12.4978 24.4366 14.4007 24.4366 -19.6792 6.42312 14.4007 6.42312 18.8708 GPRESSAVG: 130000 12.6083 24.4254 14.3418 24.4487 -19.8865 6.75453 14.6362 6.28257 19.1743 TIMING: 130000 CPU: 339.237, 0.00268995/step Wall: 339.237, 0.00268995/step, 7.37493 hours remaining, 205.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 130000 571.7354 1843.6895 1736.2207 108.7486 -212284.8985 17869.1905 0.0000 0.0000 34437.7168 -155717.5970 298.6617 -190155.3138 -155624.9975 298.5886 -177.4216 -145.6392 561829.4616 3.8964 3.9654 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 130000 WRITING VELOCITIES TO RESTART FILE AT STEP 130000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 131000 -422.913 -73.2171 76.2611 -73.2185 -220.611 -175.699 76.2606 -175.7 -262.808 GPRESSURE: 131000 -448.959 -21.2635 60.7274 -77.885 -171.963 -160.778 117.632 -177.553 -181.724 PRESSAVG: 131000 -39.3483 -43.3653 8.59664 -43.3653 0.272903 -12.3355 8.59664 -12.3355 38.9734 GPRESSAVG: 131000 -39.4047 -43.662 8.66703 -43.0753 0.334854 -12.349 8.27704 -12.3837 38.8861 TIMING: 131000 CPU: 341.835, 0.00259742/step Wall: 341.835, 0.00259742/step, 7.12054 hours remaining, 205.875000 MB of memory in use. ENERGY: 131000 623.1577 1778.8403 1738.3687 92.6635 -211818.3444 17740.8197 0.0000 0.0000 34393.3744 -155451.1200 298.2772 -189844.4944 -155353.0784 299.0530 -302.1106 -267.5488 561465.9057 -0.0340 -0.0613 PRESSURE: 132000 -11.1135 44.8604 -29.0748 44.86 -196.072 158.763 -29.0741 158.763 -214.507 GPRESSURE: 132000 25.3701 69.4446 -18.4607 53.5542 -156.9 150.577 8.8288 164.987 -209.056 PRESSAVG: 132000 16.7778 -37.9324 30.4073 -37.9324 -14.2924 -2.67739 30.4073 -2.67737 -6.06589 GPRESSAVG: 132000 16.9502 -37.8193 30.5397 -38.1488 -14.7243 -2.7183 30.2255 -3.06284 -6.04667 TIMING: 132000 CPU: 344.429, 0.00259407/step Wall: 344.429, 0.00259407/step, 7.11062 hours remaining, 205.875000 MB of memory in use. ENERGY: 132000 594.7438 1790.5043 1737.6131 102.6361 -212567.3563 18265.5398 0.0000 0.0000 34289.6909 -155786.6284 297.3780 -190076.3192 -155688.1607 299.0759 -140.5640 -113.5288 562825.0919 -1.1935 -1.2736 LDB: ============= START OF LOAD BALANCING ============== 348.362 LDB: ============== END OF LOAD BALANCING =============== 348.362 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 348.364 LDB: ============= START OF LOAD BALANCING ============== 348.624 LDB: Largest compute 5841 load 0.024475 is 20.5% of average load 0.119403 LDB: Average compute 0.001341 is 1.1% of average load 0.119403 LDB: TIME 348.628 LOAD: AVG 0.119403 MAX 0.174362 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.516 MB LDB: TIME 348.628 LOAD: AVG 0.119403 MAX 0.174362 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.516 MB LDB: TIME 348.628 LOAD: AVG 0.119403 MAX 0.174362 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.516 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 348.63 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 348.634 PRESSURE: 133000 96.6618 -81.0772 57.2672 -81.0769 44.1057 65.9143 57.2671 65.9145 181.19 GPRESSURE: 133000 102.575 -62.9481 92.9897 -87.8341 82.6681 87.7261 131.995 -24.2299 232.586 PRESSAVG: 133000 23.9527 10.8724 9.27697 10.8724 -19.2144 7.01608 9.27697 7.01609 -17.9392 GPRESSAVG: 133000 24.0006 10.919 9.17636 10.7709 -19.0824 6.68453 9.33836 7.71144 -17.8849 TIMING: 133000 CPU: 347.04, 0.00261138/step Wall: 347.04, 0.00261138/step, 7.15735 hours remaining, 205.300781 MB of memory in use. ENERGY: 133000 616.0022 1770.9892 1726.3457 95.4041 -212829.4924 18498.4818 0.0000 0.0000 34518.9094 -155603.3600 299.3659 -190122.2694 -155512.3562 298.4178 107.3190 139.2764 560515.3135 -4.4003 -4.3222 PRESSURE: 134000 -143.923 29.2294 23.9716 29.2302 -125.287 -73.2366 23.9718 -73.2371 29.5079 GPRESSURE: 134000 -61.7437 44.7032 104.283 66.7555 -80.324 -147.982 -49.5467 -95.0666 0.839823 PRESSAVG: 134000 -7.98524 41.0055 18.127 41.0056 -20.6572 26.2353 18.1271 26.2353 37.3453 GPRESSAVG: 134000 -8.0546 40.8212 17.9721 41.1612 -20.5398 26.7794 18.1828 26.3243 37.5091 TIMING: 134000 CPU: 349.634, 0.0025934/step Wall: 349.634, 0.0025934/step, 7.10736 hours remaining, 205.503906 MB of memory in use. ENERGY: 134000 585.4178 1752.9750 1719.2007 98.4826 -212235.3297 18117.9065 0.0000 0.0000 34684.8062 -155276.5411 300.8046 -189961.3472 -155181.1920 298.6004 -79.9004 -47.0760 562534.3362 2.9009 2.9716 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 135000 WRITING COORDINATES TO RESTART FILE AT STEP 135000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 135000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 135000 96.8057 -30.367 51.4398 -30.3666 -197.622 97.0048 51.4394 97.0043 -103.023 GPRESSURE: 135000 146.313 -41.3667 74.2169 -51.9797 -191.581 97.0904 -27.5253 20.2801 -50.9653 PRESSAVG: 135000 4.66281 11.4179 15.0912 11.4179 4.95871 -1.09572 15.0911 -1.09569 -2.36252 GPRESSAVG: 135000 4.50087 11.5983 15.0298 10.9764 4.95647 -1.59856 15.1438 -1.39198 -2.33542 TIMING: 135000 CPU: 352.247, 0.0026135/step Wall: 352.247, 0.0026135/step, 7.16171 hours remaining, 205.503906 MB of memory in use. ENERGY: 135000 601.4275 1751.7873 1719.5127 102.4031 -212264.8695 18220.7023 0.0000 0.0000 34476.6782 -155392.3585 298.9996 -189869.0367 -155295.1351 299.3724 -67.9464 -32.0780 561058.1244 2.4197 2.3740 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 135000 PRESSURE: 136000 236.419 62.174 51.5797 62.1749 109.085 93.6659 51.5809 93.6665 -91.8995 GPRESSURE: 136000 280.976 141.522 54.0892 25.2615 150.181 68.9902 61.4109 23.6574 -72.4635 PRESSAVG: 136000 4.19434 20.6694 -11.0038 20.6694 26.6441 -6.24193 -11.0038 -6.24196 -31.6601 GPRESSAVG: 136000 4.34768 20.522 -11.2712 20.8272 26.3066 -6.61495 -11.057 -6.33836 -31.7764 TIMING: 136000 CPU: 354.842, 0.00259438/step Wall: 354.842, 0.00259438/step, 7.1086 hours remaining, 205.503906 MB of memory in use. ENERGY: 136000 615.9685 1741.0617 1720.4575 107.3520 -212723.0991 18503.0202 0.0000 0.0000 34576.0963 -155459.1429 299.8618 -190035.2392 -155361.1705 299.2175 84.5347 119.5648 560609.9830 -0.2739 -0.3740 LDB: ============= START OF LOAD BALANCING ============== 358.773 LDB: ============== END OF LOAD BALANCING =============== 358.773 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 358.774 LDB: ============= START OF LOAD BALANCING ============== 359.035 LDB: Largest compute 5841 load 0.022840 is 19.1% of average load 0.119505 LDB: Average compute 0.001332 is 1.1% of average load 0.119505 LDB: TIME 359.039 LOAD: AVG 0.119505 MAX 0.176158 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 203.699 MB LDB: TIME 359.039 LOAD: AVG 0.119505 MAX 0.176158 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.832 MB LDB: TIME 359.039 LOAD: AVG 0.119505 MAX 0.176158 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.832 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 359.041 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 359.045 PRESSURE: 137000 -81.5651 237.14 -68.978 237.141 -154.653 29.9021 -68.9778 29.9017 -45.1618 GPRESSURE: 137000 -87.7484 294.179 -67.7381 218.081 -78.7072 5.80226 -124.186 -9.30632 -11.7471 PRESSAVG: 137000 -11.0183 -15.4077 19.6291 -15.4076 -3.22321 16.1273 19.6291 16.1273 3.94505 GPRESSAVG: 137000 -11.1186 -15.3643 20.1617 -15.2569 -3.33456 16.1563 19.6288 16.4166 3.84485 TIMING: 137000 CPU: 357.452, 0.00261034/step Wall: 357.452, 0.00261034/step, 7.15162 hours remaining, 205.355469 MB of memory in use. ENERGY: 137000 603.8035 1750.8628 1700.4977 104.0641 -212385.0396 18233.0866 0.0000 0.0000 34455.2211 -155537.5038 298.8135 -189992.7249 -155443.0418 298.5358 -93.7933 -59.4009 562804.0553 -3.4322 -3.5361 PRESSURE: 138000 -38.0845 27.2424 -216.703 27.2427 -154.696 87.5547 -216.702 87.5543 -54.0882 GPRESSURE: 138000 -35.0537 103.583 -260.635 21.268 -132.216 109.65 -220.792 -15.2033 10.0961 PRESSAVG: 138000 1.6738 24.2672 -10.0209 24.2672 -7.68972 8.64293 -10.0208 8.6429 26.4899 GPRESSAVG: 138000 1.48518 24.0056 -10.1469 24.2942 -7.50812 8.60721 -9.61008 8.47212 26.6019 TIMING: 138000 CPU: 360.041, 0.00258911/step Wall: 360.041, 0.00258911/step, 7.09272 hours remaining, 205.558594 MB of memory in use. ENERGY: 138000 593.2595 1862.0687 1694.4969 88.8715 -211695.0918 17916.0424 0.0000 0.0000 34446.2596 -155094.0931 298.7358 -189540.3527 -155003.0982 299.1914 -82.2897 -52.3913 562350.1912 6.8247 6.8596 PRESSURE: 139000 -116.305 0.733562 16.8958 0.73227 22.005 145.395 16.8969 145.397 -88.3501 GPRESSURE: 139000 -42.6868 -10.1094 -21.4625 23.7133 42.7733 89.5716 23.6834 141.136 -86.2333 PRESSAVG: 139000 -17.2331 11.5312 -13.1779 11.5312 9.50001 -12.5408 -13.1779 -12.5408 9.32151 GPRESSAVG: 139000 -17.1061 11.3396 -12.7766 11.4889 9.59523 -12.5605 -13.4139 -12.4978 9.14611 TIMING: 139000 CPU: 362.631, 0.00258968/step Wall: 362.631, 0.00258968/step, 7.09358 hours remaining, 205.558594 MB of memory in use. ENERGY: 139000 618.5926 1788.5282 1670.9015 107.8751 -212293.6180 18155.3006 0.0000 0.0000 34431.9168 -155520.5031 298.6114 -189952.4199 -155427.3826 299.6835 -60.8835 -28.7156 561954.9961 0.5295 0.5451 PRESSURE: 140000 34.9603 145.794 38.0892 145.794 -158.464 122.274 38.0886 122.274 116.17 GPRESSURE: 140000 53.6504 147.63 -9.94598 132.352 -98.4763 99.134 39.0679 74.4818 144.855 PRESSAVG: 140000 -7.31739 6.22313 31.429 6.22314 2.69699 1.5547 31.429 1.55466 -6.68732 GPRESSAVG: 140000 -7.24143 6.55271 30.8508 6.07239 2.55352 2.23831 31.188 1.40881 -6.44332 TIMING: 140000 CPU: 365.229, 0.00259808/step Wall: 365.229, 0.00259808/step, 7.11586 hours remaining, 205.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 140000 597.3635 1749.6306 1721.2429 95.5555 -212973.6521 18376.3865 0.0000 0.0000 34428.3488 -156005.1243 298.5805 -190433.4730 -155910.3407 298.2898 -2.4446 33.3432 561922.3998 -3.7692 -3.7104 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 140000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 140000 WRITING COORDINATES TO RESTART FILE AT STEP 140000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 140000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 369.178 LDB: ============== END OF LOAD BALANCING =============== 369.178 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 369.18 LDB: ============= START OF LOAD BALANCING ============== 369.44 LDB: Largest compute 5841 load 0.023454 is 19.6% of average load 0.119513 LDB: Average compute 0.001333 is 1.1% of average load 0.119513 LDB: TIME 369.444 LOAD: AVG 0.119513 MAX 0.172889 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.07 MB LDB: TIME 369.444 LOAD: AVG 0.119513 MAX 0.172889 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.219 MB LDB: TIME 369.444 LOAD: AVG 0.119513 MAX 0.172889 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.219 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 369.446 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 369.45 PRESSURE: 141000 97.3147 162.888 -95.6167 162.889 20.7625 6.22726 -95.6166 6.22768 86.3453 GPRESSURE: 141000 144.374 89.0703 -40.4513 202.71 44.1806 -65.7673 -139.42 112.404 116.827 PRESSAVG: 141000 -37.708 -25.2633 -5.58975 -25.2632 5.00625 14.8362 -5.58975 14.8363 14.1669 GPRESSAVG: 141000 -37.6404 -25.0235 -5.41429 -25.6635 5.05263 14.4188 -5.22775 14.7988 14.0526 TIMING: 141000 CPU: 367.855, 0.00262667/step Wall: 367.855, 0.00262667/step, 7.19342 hours remaining, 206.332031 MB of memory in use. ENERGY: 141000 621.8455 1739.4662 1725.3498 102.5411 -212859.6330 18521.9096 0.0000 0.0000 34322.0130 -155826.5077 297.6583 -190148.5208 -155727.7294 297.8407 68.1408 101.7936 560308.3085 -6.1783 -6.1784 PRESSURE: 142000 -44.2166 -95.2584 -122.243 -95.2582 344.349 -47.2977 -122.244 -47.2981 -80.3313 GPRESSURE: 142000 16.5583 -56.9388 -127.686 -92.2483 362.817 -68.9127 -158.116 67.3066 -54.3061 PRESSAVG: 142000 -44.4784 4.85024 -16.7957 4.85027 13.9416 -13.1802 -16.7957 -13.1802 30.5241 GPRESSAVG: 142000 -44.5673 4.46988 -16.2324 5.26002 13.9294 -12.9691 -16.7744 -13.2562 30.9731 TIMING: 142000 CPU: 370.449, 0.00259389/step Wall: 370.449, 0.00259389/step, 7.10293 hours remaining, 206.402344 MB of memory in use. ENERGY: 142000 622.2180 1806.4429 1736.0121 93.4579 -212741.2567 18534.1256 0.0000 0.0000 34522.0238 -155426.9763 299.3929 -189949.0001 -155333.7924 298.6183 73.2669 108.3562 560715.5020 -0.0042 0.1117 PRESSURE: 143000 -180.085 -82.9501 185.093 -82.9501 23.8331 -129.123 185.093 -129.124 268.076 GPRESSURE: 143000 -109.82 -22.5508 152.848 -133.952 17.9071 -128.976 171.629 -46.0182 294.21 PRESSAVG: 143000 34.3694 -45.0458 3.6486 -45.0457 -13.1795 9.1774 3.64861 9.17737 -18.0183 GPRESSAVG: 143000 33.9951 -45.3566 2.97864 -45.4859 -12.7614 8.81838 3.93605 9.4675 -17.948 TIMING: 143000 CPU: 373.045, 0.00259567/step Wall: 373.045, 0.00259567/step, 7.10709 hours remaining, 206.402344 MB of memory in use. ENERGY: 143000 592.3261 1821.9894 1744.4066 104.9202 -212411.9712 18305.6394 0.0000 0.0000 34473.3098 -155369.3797 298.9704 -189842.6895 -155275.4005 298.9399 37.2747 67.4326 561234.9959 1.0572 1.0952 PRESSURE: 144000 -16.5923 38.378 89.139 38.3777 376.167 42.4235 89.1387 42.4259 62.516 GPRESSURE: 144000 35.5728 41.1001 171.424 -28.3948 408.831 88.3645 58.2891 81.8735 79.0312 PRESSAVG: 144000 -4.38953 18.0431 -4.11981 18.0431 -7.60684 8.17397 -4.11979 8.17399 5.28978 GPRESSAVG: 144000 -4.2844 18.758 -3.88742 17.794 -7.80547 8.17558 -4.50909 8.8149 5.39182 TIMING: 144000 CPU: 375.632, 0.00258712/step Wall: 375.632, 0.00258712/step, 7.08297 hours remaining, 206.402344 MB of memory in use. ENERGY: 144000 623.0215 1762.4997 1703.7356 104.2285 -212532.4734 18489.3444 0.0000 0.0000 34642.9224 -155206.7213 300.4414 -189849.6437 -155111.2707 299.6013 140.6970 174.4783 560394.4666 -2.2355 -2.2327 LDB: ============= START OF LOAD BALANCING ============== 379.566 LDB: ============== END OF LOAD BALANCING =============== 379.566 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 379.567 LDB: ============= START OF LOAD BALANCING ============== 379.827 LDB: Largest compute 5841 load 0.023186 is 19.4% of average load 0.119451 LDB: Average compute 0.001331 is 1.1% of average load 0.119451 LDB: TIME 379.83 LOAD: AVG 0.119451 MAX 0.174491 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.07 MB LDB: TIME 379.831 LOAD: AVG 0.119451 MAX 0.174491 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.273 MB LDB: TIME 379.831 LOAD: AVG 0.119451 MAX 0.174491 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.273 MB LDB: ============== END OF LOAD BALANCING =============== 379.833 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 379.837 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 145000 WRITING COORDINATES TO RESTART FILE AT STEP 145000 FINISHED WRITING RESTART COORDINATES PRESSURE: 145000 -26.8508 7.23195 -49.6117 7.23281 30.5494 36.0405 -49.6112 36.0395 107.962 GPRESSURE: 145000 -11.7309 -4.4183 -17.0209 -24.8459 104.413 53.0555 -69.1736 -44.2042 123.803 PRESSAVG: 145000 -4.48026 -8.89418 9.66231 -8.8942 23.024 -13.3365 9.66233 -13.3365 -18.8204 GPRESSAVG: 145000 -4.21771 -9.12508 9.5584 -8.50492 22.9075 -13.2038 9.68314 -14.3192 -19.0155 TIMING: 145000 CPU: 378.336, 0.0027042/step Wall: 378.336, 0.0027042/step, 7.40276 hours remaining, 205.617188 MB of memory in use. ENERGY: 145000 602.6403 1774.8710 1737.6287 100.5402 -211836.6592 18187.6289 0.0000 0.0000 34490.8442 -154942.5059 299.1225 -189433.3501 -154848.2465 300.1876 37.2201 72.1617 561829.4097 -0.0922 -0.1086 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 145000 WRITING VELOCITIES TO RESTART FILE AT STEP 145000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 146000 -130.153 13.0543 68.9836 13.0549 -272.557 54.4196 68.9829 54.4183 -135.675 GPRESSURE: 146000 -90.2778 10.4278 26.7192 13.0352 -209.608 71.9564 31.6957 -1.92398 -140.506 PRESSAVG: 146000 -17.7964 7.25976 -5.71674 7.25978 21.2831 36.1529 -5.71674 36.1529 8.26251 GPRESSAVG: 146000 -17.7525 7.39698 -5.46358 7.32724 21.0863 36.1374 -5.75954 36.3808 8.49213 TIMING: 146000 CPU: 380.936, 0.00260011/step Wall: 380.936, 0.00260011/step, 7.11708 hours remaining, 205.617188 MB of memory in use. ENERGY: 146000 576.5399 1820.3216 1732.5232 101.6336 -212109.0391 18062.9283 0.0000 0.0000 34439.4024 -155375.6902 298.6764 -189815.0926 -155282.8894 299.9764 -179.4617 -146.7972 562980.9939 3.9164 3.9420 PRESSURE: 147000 86.6638 1.86139 11.3644 1.86123 -112.432 39.3178 11.3625 39.321 79.4082 GPRESSURE: 147000 133.8 -76.4587 69.6557 97.976 -78.9357 10.9612 -70.0209 7.13388 105.924 PRESSAVG: 147000 12.3588 6.5692 -1.29078 6.56919 10.6582 -18.2828 -1.29083 -18.2828 -21.6581 GPRESSAVG: 147000 12.5425 5.93697 -1.39883 7.10013 10.8147 -18.3869 -1.64928 -18.1099 -21.8285 TIMING: 147000 CPU: 383.529, 0.00259266/step Wall: 383.529, 0.00259266/step, 7.09597 hours remaining, 205.617188 MB of memory in use. ENERGY: 147000 610.7661 1763.0763 1709.5378 97.5839 -212135.5889 18298.3963 0.0000 0.0000 34530.6773 -155125.5511 299.4679 -189656.2283 -155029.1794 299.3631 17.8801 53.5961 562049.0387 0.4530 0.5096 PRESSURE: 148000 258.733 53.6171 -103.01 53.6173 -169.266 72.7627 -103.01 72.7603 -178.512 GPRESSURE: 148000 270.842 113.54 -71.2569 3.07544 -139.54 109.455 -114.985 -45.7691 -109.823 PRESSAVG: 148000 -13.5642 21.5682 10.0752 21.5682 6.02182 9.65435 10.0752 9.65434 0.411186 GPRESSAVG: 148000 -14.1464 21.7351 10.1739 21.1057 6.2877 10.0365 10.6276 9.56151 0.669061 TIMING: 148000 CPU: 386.115, 0.00258607/step Wall: 386.115, 0.00258607/step, 7.07721 hours remaining, 205.617188 MB of memory in use. ENERGY: 148000 614.6331 1833.0123 1711.5523 103.2365 -212050.2517 18112.3067 0.0000 0.0000 34641.3856 -155034.1250 300.4281 -189675.5106 -154938.1403 299.4296 -29.6819 7.1597 562755.9397 -2.3771 -2.3965 LDB: ============= START OF LOAD BALANCING ============== 390.046 LDB: ============== END OF LOAD BALANCING =============== 390.046 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 390.048 LDB: ============= START OF LOAD BALANCING ============== 390.308 LDB: Largest compute 5841 load 0.022814 is 19.1% of average load 0.119541 LDB: Average compute 0.001333 is 1.1% of average load 0.119541 LDB: TIME 390.312 LOAD: AVG 0.119541 MAX 0.172988 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.289 MB LDB: TIME 390.312 LOAD: AVG 0.119541 MAX 0.172988 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.289 MB LDB: TIME 390.312 LOAD: AVG 0.119541 MAX 0.172988 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.289 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 390.314 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 390.318 PRESSURE: 149000 136.386 28.6916 3.05635 28.6907 41.5397 185.063 3.05619 185.063 -88.3615 GPRESSURE: 149000 137.072 6.06408 -1.80021 20.7056 73.5754 204.901 -3.37459 135.17 -27.1669 PRESSAVG: 149000 -20.0232 -21.5756 27.6267 -21.5756 22.3587 30.986 27.6267 30.986 19.6837 GPRESSAVG: 149000 -20.053 -21.3183 27.7703 -21.6133 21.9494 30.533 26.8096 31.0617 19.7175 TIMING: 149000 CPU: 388.717, 0.00260193/step Wall: 388.717, 0.00260193/step, 7.11988 hours remaining, 205.300781 MB of memory in use. ENERGY: 149000 605.3085 1799.6248 1731.2733 103.4357 -212819.3236 18358.9639 0.0000 0.0000 34783.1723 -155437.5450 301.6577 -190220.7174 -155338.7269 300.1043 29.8546 61.1603 560366.7839 7.3397 7.2046 PRESSURE: 150000 -18.5838 -80.5429 33.7534 -80.5428 -74.9626 17.6003 33.7543 17.5998 -224.055 GPRESSURE: 150000 12.0119 -91.0119 -6.08077 2.58551 -23.9892 13.8429 67.0722 -52.1777 -203.558 PRESSAVG: 150000 -1.1926 15.0527 27.9351 15.0527 25.0764 39.9007 27.9352 39.9007 2.128 GPRESSAVG: 150000 -0.713463 15.2945 27.4753 15.122 25.0383 39.773 28.5545 40.1432 1.76601 TIMING: 150000 CPU: 391.319, 0.00260158/step Wall: 391.319, 0.00260158/step, 7.1182 hours remaining, 205.300781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 150000 585.5100 1785.5003 1714.6890 101.0381 -212179.8088 18146.3962 0.0000 0.0000 34398.2692 -155448.4060 298.3196 -189846.6752 -155347.6107 298.7636 -105.8672 -71.8452 561950.5207 8.6706 8.6969 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 150000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 150000 WRITING COORDINATES TO RESTART FILE AT STEP 150000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 150000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 151000 -68.8288 -126.96 43.1573 -126.96 -251.237 -86.6522 43.1568 -86.6523 -137.038 GPRESSURE: 151000 -16.4251 -100.913 12.8405 -113.288 -190.844 -47.5867 34.2848 -123.454 -141.068 PRESSAVG: 151000 39.3006 14.7132 11.7905 14.7133 -20.7336 27.9163 11.7905 27.9163 -20.0251 GPRESSAVG: 151000 38.9699 14.7214 12.1917 14.615 -20.6308 27.8858 11.1723 27.7367 -19.8126 TIMING: 151000 CPU: 393.98, 0.00266151/step Wall: 393.98, 0.00266151/step, 7.28146 hours remaining, 205.300781 MB of memory in use. ENERGY: 151000 602.8528 1743.1619 1740.7663 100.7711 -212089.9320 17976.9556 0.0000 0.0000 34358.0637 -155567.3607 297.9709 -189925.4243 -155472.5815 298.6421 -152.3681 -116.1122 561314.7653 -0.4861 -0.4912 PRESSURE: 152000 -106.967 -47.2516 122.473 -47.2511 -116.784 46.1855 122.472 46.1863 7.15171 GPRESSURE: 152000 -59.4383 -82.5717 135.151 -102.681 -92.1808 5.28595 101.686 89.3478 33.4106 PRESSAVG: 152000 -62.1984 5.38039 4.28393 5.38039 3.7486 -2.65603 4.28394 -2.65604 51.3847 GPRESSAVG: 152000 -62.0942 5.25536 4.05438 5.57184 3.58975 -2.73457 4.90884 -2.13746 51.4372 TIMING: 152000 CPU: 396.572, 0.0025915/step Wall: 396.572, 0.0025915/step, 7.0892 hours remaining, 205.300781 MB of memory in use. ENERGY: 152000 627.9744 1803.0210 1730.9132 102.6189 -212545.6374 18238.3386 0.0000 0.0000 34662.2927 -155380.4785 300.6094 -190042.7713 -155289.4161 298.5362 -72.1998 -39.4028 563247.7004 -2.3550 -2.3558 LDB: ============= START OF LOAD BALANCING ============== 400.499 LDB: ============== END OF LOAD BALANCING =============== 400.499 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 400.5 LDB: ============= START OF LOAD BALANCING ============== 400.759 LDB: Largest compute 5841 load 0.022461 is 18.8% of average load 0.119390 LDB: Average compute 0.001333 is 1.1% of average load 0.119390 LDB: TIME 400.762 LOAD: AVG 0.11939 MAX 0.173427 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.992 MB LDB: TIME 400.763 LOAD: AVG 0.11939 MAX 0.173427 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.125 MB LDB: TIME 400.763 LOAD: AVG 0.11939 MAX 0.173427 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.125 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 400.765 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 400.769 PRESSURE: 153000 -115.837 -131.632 123.943 -131.631 95.4179 66.9977 123.943 66.9979 -133.432 GPRESSURE: 153000 -119.15 -96.6422 107.612 -119.868 120.43 106.692 153.336 116.966 -59.5238 PRESSAVG: 153000 -55.4614 -21.3425 2.10233 -21.3424 8.95116 43.5787 2.10234 43.5788 23.4723 GPRESSAVG: 153000 -55.8883 -21.4439 1.96842 -21.6883 9.09963 43.793 2.08261 43.748 23.6742 TIMING: 153000 CPU: 399.166, 0.00259405/step Wall: 399.166, 0.00259405/step, 7.09545 hours remaining, 203.871094 MB of memory in use. ENERGY: 153000 633.0915 1756.3047 1731.2279 105.1667 -211996.2698 18137.1476 0.0000 0.0000 34416.8187 -155216.5126 298.4805 -189633.3314 -155123.7969 299.5322 -51.2836 -19.4147 563495.6407 -7.6793 -7.7048 PRESSURE: 154000 -64.5765 62.5341 -24.7013 62.5335 15.9702 -38.9092 -24.7004 -38.91 135.915 GPRESSURE: 154000 -4.4928 70.1248 -9.17143 65.5765 -24.2015 30.7384 5.54885 -88.1247 214.079 PRESSAVG: 154000 -6.28985 1.21234 0.103988 1.21231 8.92121 6.97502 0.10399 6.97501 8.51766 GPRESSAVG: 154000 -6.47613 0.856724 -0.560395 1.64185 8.81539 6.99409 0.266722 6.42826 8.44992 TIMING: 154000 CPU: 401.762, 0.00259628/step Wall: 401.762, 0.00259628/step, 7.10083 hours remaining, 203.871094 MB of memory in use. ENERGY: 154000 597.0791 1749.0523 1711.2208 103.1260 -212554.9903 18480.8452 0.0000 0.0000 34467.8624 -155445.8045 298.9232 -189913.6670 -155349.0227 299.0718 29.1029 61.7950 562830.6994 3.7163 3.5964 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 155000 WRITING COORDINATES TO RESTART FILE AT STEP 155000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 155000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 155000 -275.247 45.8638 87.0092 45.8631 -207.474 31.3704 87.0084 31.369 -80.6835 GPRESSURE: 155000 -279.924 17.8086 29.9133 118.917 -182.911 87.9078 34.3231 -71.7978 -5.03405 PRESSAVG: 155000 -1.01499 40.3065 37.2123 40.3065 14.4155 -5.62525 37.2122 -5.62522 -4.42112 GPRESSAVG: 155000 -0.939976 40.6049 38.0116 40.1782 14.4228 -5.66629 36.6632 -5.55736 -4.17453 TIMING: 155000 CPU: 404.375, 0.00261344/step Wall: 404.375, 0.00261344/step, 7.14703 hours remaining, 203.871094 MB of memory in use. ENERGY: 155000 607.8716 1812.4472 1720.4321 104.3426 -212099.9471 18010.4143 0.0000 0.0000 34417.0245 -155427.4150 298.4823 -189844.4394 -155326.2609 298.9526 -187.8015 -155.9563 562110.1046 2.9931 3.1028 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 155000 PRESSURE: 156000 36.7356 78.3876 -13.9462 78.3888 -243.625 118.203 -13.9453 118.202 229.835 GPRESSURE: 156000 130.534 59.4226 -43.1419 1.16505 -228.079 42.6552 4.10103 92.0237 208.414 PRESSAVG: 156000 -24.8256 30.161 -19.4589 30.161 -10.896 16.7351 -19.4589 16.7351 25.9148 GPRESSAVG: 156000 -24.5602 30.084 -19.4902 30.1498 -10.8865 16.3485 -19.1625 17.0759 25.6975 TIMING: 156000 CPU: 406.964, 0.00258838/step Wall: 406.964, 0.00258838/step, 7.07777 hours remaining, 203.871094 MB of memory in use. ENERGY: 156000 607.3167 1815.5973 1725.8391 106.6328 -212288.0988 18236.3707 0.0000 0.0000 34548.5586 -155247.7836 299.6230 -189796.3422 -155156.6250 299.7065 7.6486 36.9564 561198.9903 -3.2689 -3.2497 LDB: ============= START OF LOAD BALANCING ============== 410.893 LDB: ============== END OF LOAD BALANCING =============== 410.893 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 410.894 LDB: ============= START OF LOAD BALANCING ============== 411.154 LDB: Largest compute 5841 load 0.024221 is 20.3% of average load 0.119449 LDB: Average compute 0.001348 is 1.1% of average load 0.119449 LDB: TIME 411.157 LOAD: AVG 0.119449 MAX 0.170523 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.469 MB LDB: TIME 411.158 LOAD: AVG 0.119449 MAX 0.170523 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.672 MB LDB: TIME 411.158 LOAD: AVG 0.119449 MAX 0.170523 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.672 MB LDB: ============== END OF LOAD BALANCING =============== 411.16 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 411.164 PRESSURE: 157000 4.45121 -27.6721 49.1926 -27.6721 73.0909 -40.5678 49.1931 -40.5668 -240.185 GPRESSURE: 157000 74.4242 13.21 125.15 22.3314 94.2614 -85.9036 72.9334 -37.8217 -239.034 PRESSAVG: 157000 -26.3764 -8.72119 -2.42843 -8.72121 -0.0357878 8.95997 -2.42841 8.95993 48.4436 GPRESSAVG: 157000 -26.1757 -8.53161 -2.43144 -8.79681 -0.475906 9.32413 -2.51755 8.96412 48.4115 TIMING: 157000 CPU: 409.562, 0.00259825/step Wall: 409.562, 0.00259825/step, 7.10406 hours remaining, 204.585938 MB of memory in use. ENERGY: 157000 596.9702 1791.3490 1750.7269 87.8218 -211814.3947 18005.3027 0.0000 0.0000 34733.3084 -154848.9156 301.2253 -189582.2240 -154754.5056 300.0339 -54.2142 -23.4496 562543.4992 7.3438 7.2533 PRESSURE: 158000 2.82571 215.032 -49.981 215.032 -68.7823 -106.95 -49.9805 -106.949 -22.9873 GPRESSURE: 158000 6.0192 165.552 -120.369 216.456 -61.4871 -195.642 -44.9522 -111.023 57.402 PRESSAVG: 158000 -25.8937 -0.521382 -30.2268 -0.521382 34.6265 -2.52576 -30.2268 -2.52573 -12.9592 GPRESSAVG: 158000 -26.3322 -0.50743 -30.4622 -0.372591 35.3145 -2.42677 -30.6197 -2.96725 -13.0969 TIMING: 158000 CPU: 412.146, 0.00258411/step Wall: 412.146, 0.00258411/step, 7.06466 hours remaining, 204.789062 MB of memory in use. ENERGY: 158000 624.8925 1777.5799 1734.1616 96.9235 -211962.8823 18144.3577 0.0000 0.0000 34637.2755 -154947.6917 300.3924 -189584.9671 -154857.0597 300.1977 -29.6480 0.6447 560772.3199 -1.4088 -1.3716 PRESSURE: 159000 40.129 86.855 -36.4836 86.8559 227.753 -102.062 -36.4848 -102.062 -18.9913 GPRESSURE: 159000 82.3719 125.584 -113.328 92.4541 269.17 -43.982 22.4684 -54.1557 -11.1702 PRESSAVG: 159000 5.47936 0.980697 -17.4648 0.980688 -4.16411 3.44087 -17.4648 3.44091 9.56308 GPRESSAVG: 159000 5.49296 1.23135 -17.1529 1.05224 -4.30256 3.65019 -17.4149 3.31167 9.758 TIMING: 159000 CPU: 414.731, 0.00258511/step Wall: 414.731, 0.00258511/step, 7.06667 hours remaining, 204.789062 MB of memory in use. ENERGY: 159000 603.6427 1800.8969 1714.1593 104.7575 -212766.0950 18464.9302 0.0000 0.0000 34746.2424 -155331.4660 301.3374 -190077.7084 -155232.6356 300.0224 82.9635 113.4572 562438.3670 3.6261 3.6495 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 160000 WRITING COORDINATES TO RESTART FILE AT STEP 160000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 160000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 160000 90.9867 -1.55157 105.539 -1.55102 -10.889 -161.183 105.539 -161.182 47.2724 GPRESSURE: 160000 134.333 25.1289 160.019 37.9623 -10.3029 -130.452 153.199 -131.62 94.4755 PRESSAVG: 160000 -10.5026 -44.8403 -5.05505 -44.8403 -14.6345 0.25404 -5.05507 0.253969 37.5948 GPRESSAVG: 160000 -10.7237 -45.3881 -5.13544 -44.3237 -14.6528 0.334841 -5.01247 0.481101 37.5714 TIMING: 160000 CPU: 417.362, 0.00263018/step Wall: 417.362, 0.00263018/step, 7.18916 hours remaining, 204.789062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 160000 601.1278 1765.0079 1739.2687 108.5909 -212470.5768 18319.3733 0.0000 0.0000 34372.8190 -155564.3892 298.0989 -189937.2082 -155468.9418 298.9937 42.4567 72.8352 561106.2978 4.1526 4.0650 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 160000 LDB: ============= START OF LOAD BALANCING ============== 421.29 LDB: ============== END OF LOAD BALANCING =============== 421.29 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 421.291 LDB: ============= START OF LOAD BALANCING ============== 421.549 LDB: Largest compute 5841 load 0.023633 is 19.8% of average load 0.119385 LDB: Average compute 0.001343 is 1.1% of average load 0.119385 LDB: TIME 421.553 LOAD: AVG 0.119385 MAX 0.17051 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.559 MB LDB: TIME 421.553 LOAD: AVG 0.119385 MAX 0.17051 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.562 MB LDB: TIME 421.553 LOAD: AVG 0.119385 MAX 0.17051 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.562 MB LDB: ============== END OF LOAD BALANCING =============== 421.555 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 421.559 PRESSURE: 161000 76.8891 -23.6212 -51.3084 -23.6221 196.275 -163.915 -51.3069 -163.914 43.1283 GPRESSURE: 161000 142.051 57.5201 15.4951 -70.0535 168.706 -222.235 -10.7903 -36.1644 113.129 PRESSAVG: 161000 16.3823 -11.364 27.0497 -11.3641 -54.8677 -9.87652 27.0497 -9.87647 42.4023 GPRESSAVG: 161000 16.3977 -11.0319 26.9144 -12.0385 -55.0515 -10.1441 27.2909 -10.0116 42.5005 TIMING: 161000 CPU: 419.96, 0.00259847/step Wall: 419.96, 0.00259847/step, 7.10176 hours remaining, 205.863281 MB of memory in use. ENERGY: 161000 622.9575 1756.3543 1729.0721 95.7177 -212919.7337 18627.6765 0.0000 0.0000 34484.0172 -155603.9385 299.0633 -190087.9557 -155507.1435 298.5967 105.4308 141.2953 561606.5992 1.3056 1.2822 PRESSURE: 162000 126.806 -168.951 -19.5828 -168.953 125.917 110.827 -19.5818 110.827 220.826 GPRESSURE: 162000 186.342 -107.294 -36.2908 -150.187 123.017 238.404 -8.83705 159.627 259.285 PRESSAVG: 162000 -14.4491 -2.622 -16.4169 -2.62204 -5.95416 -2.81281 -16.4169 -2.81279 19.4345 GPRESSAVG: 162000 -14.5631 -2.72426 -16.4533 -2.24638 -5.79029 -2.76707 -16.7401 -2.77956 19.2261 TIMING: 162000 CPU: 422.552, 0.00259185/step Wall: 422.552, 0.00259185/step, 7.08295 hours remaining, 206.066406 MB of memory in use. ENERGY: 162000 579.6563 1806.0569 1725.8833 102.2441 -212407.6079 18589.0156 0.0000 0.0000 34749.2038 -154855.5479 301.3631 -189604.7517 -154763.0914 299.5322 157.8495 189.5482 563212.1484 -0.3229 -0.3758 PRESSURE: 163000 -54.914 -176.734 132.021 -176.734 -246.606 -18.1525 132.021 -18.1519 111.055 GPRESSURE: 163000 -53.3879 -105.961 132.246 -153.804 -146.454 4.31362 61.3957 -29.263 115.751 PRESSAVG: 163000 -9.97335 -14.2649 -25.242 -14.2649 28.7747 -16.1921 -25.242 -16.1921 2.97009 GPRESSAVG: 163000 -10.0409 -14.0365 -25.4147 -14.7288 28.8206 -16.5296 -25.0889 -16.3252 2.7875 TIMING: 163000 CPU: 425.142, 0.00259019/step Wall: 425.142, 0.00259019/step, 7.07768 hours remaining, 206.066406 MB of memory in use. ENERGY: 163000 592.2988 1825.8923 1755.4291 102.1207 -212019.6516 18091.1466 0.0000 0.0000 34638.3362 -155014.4280 300.4016 -189652.7641 -154927.9293 300.4931 -63.4882 -28.0303 562333.0599 7.2571 7.1891 PRESSURE: 164000 -29.1206 40.3994 -5.58207 40.3977 94.3416 -43.3234 -5.58313 -43.3238 -197.462 GPRESSURE: 164000 -47.5562 88.8559 14.0319 -4.03801 195.012 -85.0912 -0.808968 -29.3728 -168.09 PRESSAVG: 164000 -36.7955 -23.8397 9.63969 -23.8397 57.5836 -2.16674 9.63969 -2.16676 -22.1124 GPRESSAVG: 164000 -36.8565 -24.5629 10.0406 -23.5481 57.6361 -1.91278 9.5682 -2.60835 -22.4813 TIMING: 164000 CPU: 427.729, 0.00258684/step Wall: 427.729, 0.00258684/step, 7.06782 hours remaining, 206.066406 MB of memory in use. ENERGY: 164000 623.6915 1749.3511 1755.7103 107.1370 -212231.1623 18278.6326 0.0000 0.0000 34500.7722 -155215.8676 299.2086 -189716.6398 -155128.0401 299.8590 -44.0803 -6.8781 561663.4122 -0.4415 -0.5673 LDB: ============= START OF LOAD BALANCING ============== 431.659 LDB: ============== END OF LOAD BALANCING =============== 431.659 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 431.661 LDB: ============= START OF LOAD BALANCING ============== 431.92 LDB: Largest compute 5841 load 0.023237 is 19.5% of average load 0.119433 LDB: Average compute 0.001344 is 1.1% of average load 0.119433 LDB: TIME 431.924 LOAD: AVG 0.119433 MAX 0.170827 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.492 MB LDB: TIME 431.925 LOAD: AVG 0.119433 MAX 0.170827 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.492 MB LDB: TIME 431.925 LOAD: AVG 0.119433 MAX 0.170827 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.492 MB LDB: ============== END OF LOAD BALANCING =============== 431.927 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 431.931 PRESSURE: 165000 2.13668 25.4601 55.5735 25.4592 291.543 -48.8537 55.5734 -48.8544 97.8844 GPRESSURE: 165000 19.519 -1.87938 16.9501 9.55386 361.097 -93.0746 109.123 30.5839 127.388 PRESSAVG: 165000 -2.66667 -23.0468 -1.55389 -23.0468 16.9327 -2.15876 -1.55386 -2.15879 -19.9548 GPRESSAVG: 165000 -2.70093 -22.6489 -2.31141 -23.2617 16.8602 -2.40793 -1.47755 -1.8933 -19.9024 TIMING: 165000 CPU: 430.327, 0.00259769/step Wall: 430.327, 0.00259769/step, 7.09674 hours remaining, 205.558594 MB of memory in use. ENERGY: 165000 611.7356 1753.1244 1698.4426 96.6273 -212549.5831 18622.1255 0.0000 0.0000 34444.0826 -155323.4450 298.7169 -189767.5277 -155224.4524 299.5741 130.5212 169.3345 561603.4207 -1.8963 -1.9144 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 165000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 165000 WRITING COORDINATES TO RESTART FILE AT STEP 165000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 165000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 166000 -87.0055 -57.2863 26.3018 -57.2872 175.725 79.6165 26.3021 79.6171 -77.6377 GPRESSURE: 166000 -68.6208 -88.0495 69.3741 -27.0211 219.296 61.2875 27.2962 127.205 -47.6799 PRESSAVG: 166000 -28.7574 -8.57932 -5.05776 -8.5793 16.883 -27.3704 -5.05774 -27.3704 -5.65105 GPRESSAVG: 166000 -28.7635 -8.98519 -5.2088 -8.29633 16.702 -27.0955 -4.78164 -26.9567 -5.79046 TIMING: 166000 CPU: 432.933, 0.00260641/step Wall: 432.933, 0.00260641/step, 7.11984 hours remaining, 205.558594 MB of memory in use. ENERGY: 166000 603.9913 1785.5702 1701.9856 88.2222 -211831.7819 18071.1385 0.0000 0.0000 34390.1160 -155190.7580 298.2489 -189580.8740 -155094.8963 299.8367 3.6938 34.3318 561179.5701 -5.8418 -5.9506 PRESSURE: 167000 -17.0346 93.1498 -19.2165 93.1497 215.228 14.3345 -19.2175 14.3349 51.2225 GPRESSURE: 167000 9.25963 100.466 -1.09953 47.1679 257.074 117.804 35.8009 -54.3169 83.8699 PRESSAVG: 167000 2.11713 9.05835 -9.58289 9.05837 -1.8762 -6.38683 -9.58289 -6.38676 -4.33034 GPRESSAVG: 167000 2.17138 9.14065 -9.18239 8.70753 -1.68446 -6.11844 -9.52353 -6.68292 -4.50113 TIMING: 167000 CPU: 435.507, 0.00257443/step Wall: 435.507, 0.00257443/step, 7.03176 hours remaining, 205.558594 MB of memory in use. ENERGY: 167000 581.0706 1789.4373 1723.7814 98.9539 -212036.5024 18281.7389 0.0000 0.0000 34516.9842 -155044.5360 299.3492 -189561.5202 -154948.1355 299.8195 83.1388 116.7344 560228.4072 -1.3631 -1.3381 PRESSURE: 168000 -54.2647 -161.818 21.6955 -161.817 -155.108 -6.38892 21.6952 -6.38805 -3.89931 GPRESSURE: 168000 -34.1055 -157.493 11.4694 -132.24 -152.835 -43.9819 22.6863 51.5442 68.7431 PRESSAVG: 168000 -3.33935 -17.8987 -8.19931 -17.8987 -0.7636 -17.3085 -8.19932 -17.3085 6.81555 GPRESSAVG: 168000 -3.82248 -17.9134 -8.25237 -17.8223 -0.648959 -17.6308 -8.33243 -16.9991 7.09016 TIMING: 168000 CPU: 438.094, 0.00258678/step Wall: 438.094, 0.00258678/step, 7.0648 hours remaining, 205.558594 MB of memory in use. ENERGY: 168000 628.4816 1818.1960 1711.2884 107.7011 -212303.5354 18192.3728 0.0000 0.0000 34388.5675 -155456.9280 298.2355 -189845.4955 -155362.5646 299.7623 -71.0906 -39.3990 561424.5871 0.9042 0.8729 LDB: ============= START OF LOAD BALANCING ============== 442.025 LDB: ============== END OF LOAD BALANCING =============== 442.026 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 442.027 LDB: ============= START OF LOAD BALANCING ============== 442.287 LDB: Largest compute 5841 load 0.023766 is 19.9% of average load 0.119395 LDB: Average compute 0.001346 is 1.1% of average load 0.119395 LDB: TIME 442.29 LOAD: AVG 0.119395 MAX 0.168704 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.535 MB LDB: TIME 442.291 LOAD: AVG 0.119395 MAX 0.168704 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.539 MB LDB: TIME 442.291 LOAD: AVG 0.119395 MAX 0.168704 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.539 MB LDB: ============== END OF LOAD BALANCING =============== 442.293 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 442.297 PRESSURE: 169000 -76.8702 -170.865 -22.9283 -170.864 -381.981 58.8236 -22.9277 58.8228 -348.407 GPRESSURE: 169000 -127.702 -229.14 -41.4296 -246.726 -280.773 75.2182 -31.8697 76.3859 -283.716 PRESSAVG: 169000 1.03624 -8.06188 -12.3308 -8.06188 5.18933 -23.0945 -12.3309 -23.0945 -29.5402 GPRESSAVG: 169000 1.34594 -7.90606 -12.5602 -8.23381 5.18831 -23.0073 -12.4802 -23.3273 -29.7444 TIMING: 169000 CPU: 440.701, 0.00260706/step Wall: 440.701, 0.00260706/step, 7.11944 hours remaining, 206.957031 MB of memory in use. ENERGY: 169000 566.5498 1820.4820 1714.8976 86.2887 -211898.8564 17817.9818 0.0000 0.0000 34554.9184 -155337.7379 299.6782 -189892.6563 -155245.5735 299.2319 -269.0860 -230.7303 562647.4589 -7.7715 -7.7367 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 170000 WRITING COORDINATES TO RESTART FILE AT STEP 170000 FINISHED WRITING RESTART COORDINATES PRESSURE: 170000 141.404 -54.3114 -88.7849 -54.3112 67.132 177.122 -88.7861 177.121 -122.228 GPRESSURE: 170000 194.629 -36.2159 -36.4723 10.2091 168.398 174.563 -100.036 167.944 -182.588 PRESSAVG: 170000 51.3798 -9.22469 20.9469 -9.2247 -2.78239 2.65296 20.9469 2.65298 -29.514 GPRESSAVG: 170000 51.3364 -9.56256 21.3654 -8.88728 -2.79727 2.30852 20.6857 2.60509 -29.3792 TIMING: 170000 CPU: 443.296, 0.00259448/step Wall: 443.296, 0.00259448/step, 7.08437 hours remaining, 207.101562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 170000 636.6637 1827.0314 1718.5809 100.1975 -212933.9443 18476.9006 0.0000 0.0000 34668.8861 -155505.6841 300.6666 -190174.5701 -155408.0319 299.3247 28.7694 60.1466 560816.0992 6.3611 6.3866 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 170000 WRITING VELOCITIES TO RESTART FILE AT STEP 170000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 171000 -31.3102 -7.1213 -51.6697 -7.12123 -45.7282 74.5628 -51.6703 74.5629 167.906 GPRESSURE: 171000 -12.8801 90.7578 -143.339 -68.0292 -19.5251 132.63 -36.2611 72.2892 226.586 PRESSAVG: 171000 11.7571 -8.0203 6.72957 -8.02029 29.0668 -7.78118 6.72956 -7.78116 -21.8336 GPRESSAVG: 171000 11.7352 -8.31318 6.24798 -7.99053 28.9094 -7.66274 7.00041 -7.82968 -21.6496 TIMING: 171000 CPU: 445.894, 0.00259826/step Wall: 445.894, 0.00259826/step, 7.09396 hours remaining, 207.101562 MB of memory in use. ENERGY: 171000 629.1665 1790.9377 1741.2552 101.6707 -212584.5719 18507.6763 0.0000 0.0000 34330.9927 -155482.8728 297.7362 -189813.8654 -155393.5472 298.6572 30.2893 64.7268 564196.7395 6.3301 6.3317 PRESSURE: 172000 -54.3705 -54.9152 -46.6491 -54.9153 37.1902 64.381 -46.6492 64.3791 105.246 GPRESSURE: 172000 -49.5643 -52.4015 -74.991 -73.0895 109.576 -18.2273 -23.0301 45.4553 113.53 PRESSAVG: 172000 -32.2353 -17.8248 -25.8345 -17.8248 30.5323 -32.8943 -25.8345 -32.8942 -11.2217 GPRESSAVG: 172000 -32.0621 -17.7356 -25.7858 -17.8434 30.4217 -32.8278 -25.702 -33.1551 -11.4056 TIMING: 172000 CPU: 448.485, 0.00259116/step Wall: 448.485, 0.00259116/step, 7.07386 hours remaining, 207.171875 MB of memory in use. ENERGY: 172000 633.1333 1762.2105 1756.4565 92.3543 -211730.7373 18120.2889 0.0000 0.0000 34476.7398 -154889.5540 299.0002 -189366.2937 -154797.7857 299.2788 29.3553 57.8472 563467.5053 -4.3082 -4.3487 LDB: ============= START OF LOAD BALANCING ============== 452.414 LDB: ============== END OF LOAD BALANCING =============== 452.415 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 452.416 LDB: ============= START OF LOAD BALANCING ============== 452.676 LDB: Largest compute 5841 load 0.023413 is 19.6% of average load 0.119348 LDB: Average compute 0.001346 is 1.1% of average load 0.119348 LDB: TIME 452.68 LOAD: AVG 0.119348 MAX 0.173258 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.578 MB LDB: TIME 452.68 LOAD: AVG 0.119348 MAX 0.173258 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.785 MB LDB: TIME 452.68 LOAD: AVG 0.119348 MAX 0.173258 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.785 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 452.682 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 452.687 PRESSURE: 173000 -205.391 -173.525 -18.6023 -173.525 -299.761 188.735 -18.6029 188.736 -213.639 GPRESSURE: 173000 -152.752 -207.055 7.72686 -42.8133 -294.74 163.747 -58.7214 143.759 -185.755 PRESSAVG: 173000 3.34073 16.1008 14.4129 16.1008 -33.2595 7.68482 14.4128 7.68482 15.9546 GPRESSAVG: 173000 3.22874 16.1217 14.6815 15.8554 -33.3217 7.37468 14.2857 7.88049 16.1749 TIMING: 173000 CPU: 451.089, 0.00260433/step Wall: 451.089, 0.00260433/step, 7.1091 hours remaining, 206.324219 MB of memory in use. ENERGY: 173000 634.7832 1841.5260 1713.7153 95.3093 -211776.6015 17851.1894 0.0000 0.0000 34603.0614 -155037.0170 300.0957 -189640.0784 -154944.1011 300.2675 -239.5968 -211.0822 561697.9563 -4.6547 -4.6394 PRESSURE: 174000 131.618 14.5518 109.831 14.552 -75.0189 -27.7771 109.832 -27.7771 141.883 GPRESSURE: 174000 187.016 104.82 79.7543 28.5984 -21.4249 68.1533 99.245 -71.8993 136.807 PRESSAVG: 174000 -21.6326 1.23705 9.21866 1.23711 -10.5091 0.712274 9.21868 0.712283 34.5742 GPRESSAVG: 174000 -21.6789 0.99452 8.99394 1.54124 -10.5037 0.771755 9.15736 0.923108 34.6347 TIMING: 174000 CPU: 453.681, 0.00259174/step Wall: 453.681, 0.00259174/step, 7.07401 hours remaining, 206.554688 MB of memory in use. ENERGY: 174000 582.0028 1801.4856 1739.2370 99.3554 -211940.9006 18132.3624 0.0000 0.0000 34468.8150 -155117.6423 298.9314 -189586.4574 -155023.8080 299.5256 66.1607 100.7995 560315.7044 0.8108 0.8174 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 175000 WRITING COORDINATES TO RESTART FILE AT STEP 175000 FINISHED WRITING RESTART COORDINATES PRESSURE: 175000 -38.4768 -1.87035 -5.48268 -1.87185 -34.2396 103.023 -5.48306 103.022 25.1854 GPRESSURE: 175000 18.5111 57.1432 89.23 -1.59326 -22.1057 88.9113 -38.3213 213.158 41.6453 PRESSAVG: 175000 13.0755 -30.1795 21.992 -30.1795 -11.8146 -17.907 21.992 -17.907 -11.9359 GPRESSAVG: 175000 12.767 -29.6598 21.9966 -30.016 -11.7972 -17.6257 22.4054 -18.4285 -11.8651 TIMING: 175000 CPU: 456.379, 0.00269801/step Wall: 456.379, 0.00269801/step, 7.36331 hours remaining, 206.554688 MB of memory in use. ENERGY: 175000 588.5841 1776.0828 1727.7317 105.2505 -212432.5964 18246.5346 0.0000 0.0000 34401.4571 -155586.9558 298.3473 -189988.4129 -155481.7193 299.1556 -15.8436 12.6836 561609.8891 -3.5583 -3.6318 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 175000 WRITING VELOCITIES TO RESTART FILE AT STEP 175000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 176000 162.263 18.7619 -44.5144 18.7624 -114.752 15.8298 -44.5157 15.8283 -34.4747 GPRESSURE: 176000 192.409 -21.984 -110.402 12.4522 -59.6705 51.5493 -97.953 -33.7105 -20.5808 PRESSAVG: 176000 25.0868 -13.5698 -18.3902 -13.5698 -0.968982 -29.3684 -18.3902 -29.3684 -24.7022 GPRESSAVG: 176000 25.4144 -14.0595 -17.3767 -14.0667 -1.03658 -29.4563 -18.9405 -28.859 -24.5717 TIMING: 176000 CPU: 458.979, 0.00260019/step Wall: 458.979, 0.00260019/step, 7.09563 hours remaining, 206.554688 MB of memory in use. ENERGY: 176000 602.5154 1791.3128 1713.3881 101.4366 -212773.9986 18399.9648 0.0000 0.0000 34530.3457 -155635.0352 299.4651 -190165.3809 -155534.6897 298.4788 4.3455 37.3859 561903.5677 -0.1948 -0.0646 LDB: ============= START OF LOAD BALANCING ============== 462.911 LDB: ============== END OF LOAD BALANCING =============== 462.911 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 462.912 LDB: ============= START OF LOAD BALANCING ============== 463.172 LDB: Largest compute 5841 load 0.023675 is 19.8% of average load 0.119426 LDB: Average compute 0.001346 is 1.1% of average load 0.119426 LDB: TIME 463.176 LOAD: AVG 0.119426 MAX 0.172128 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.086 MB LDB: TIME 463.176 LOAD: AVG 0.119426 MAX 0.172128 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.289 MB LDB: TIME 463.176 LOAD: AVG 0.119426 MAX 0.172128 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.289 MB LDB: ============== END OF LOAD BALANCING =============== 463.178 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 463.182 PRESSURE: 177000 -95.3196 -147.492 142.13 -147.491 -304.021 13.6751 142.13 13.6744 -95.3797 GPRESSURE: 177000 -102.295 -45.9269 203.5 -227.043 -231.774 -42.6083 76.2495 31.373 -67.9769 PRESSAVG: 177000 26.9076 17.5834 -14.8717 17.5834 -2.15946 7.52654 -14.8717 7.52658 -27.0926 GPRESSAVG: 177000 26.6475 17.2456 -15.1412 18.1888 -1.80356 7.44798 -14.8706 7.09696 -26.9806 TIMING: 177000 CPU: 461.581, 0.00260209/step Wall: 461.581, 0.00260209/step, 7.10009 hours remaining, 205.312500 MB of memory in use. ENERGY: 177000 594.1367 1779.6306 1716.9405 113.3680 -211970.2118 17927.4272 0.0000 0.0000 34477.5712 -155361.1377 299.0074 -189838.7089 -155269.8665 298.9415 -164.9069 -134.0151 562600.8285 -0.7815 -0.7122 PRESSURE: 178000 27.0397 -85.5517 -29.1504 -85.5521 -80.6044 1.83392 -29.1505 1.83229 -79.1448 GPRESSURE: 178000 27.026 -73.7406 -29.7906 -81.1762 -20.3633 72.5138 -20.1811 6.17156 -34.2101 PRESSAVG: 178000 11.2831 21.4426 -14.9448 21.4426 -4.59706 16.3652 -14.9448 16.3651 -13.459 GPRESSAVG: 178000 11.2921 21.5837 -15.0543 21.1169 -4.45745 16.2157 -14.5885 16.5436 -13.6447 TIMING: 178000 CPU: 464.166, 0.00258476/step Wall: 464.166, 0.00258476/step, 7.0521 hours remaining, 205.515625 MB of memory in use. ENERGY: 178000 595.9929 1792.3929 1698.0781 109.6906 -212479.8398 18186.4480 0.0000 0.0000 34491.9694 -155605.2679 299.1322 -190097.2373 -155514.3915 299.1298 -44.2365 -9.1825 559955.6954 -2.2576 -2.2700 PRESSURE: 179000 -9.54274 -28.6762 -76.3468 -28.6767 38.775 79.4956 -76.3457 79.4955 -126.948 GPRESSURE: 179000 31.3321 -93.2848 -126.309 87.2717 62.9209 86.2158 -118.408 13.5804 -96.1716 PRESSAVG: 179000 -0.978198 34.2207 -12.653 34.2206 -18.7012 11.7944 -12.653 11.7944 38.1431 GPRESSAVG: 179000 -0.93898 34.2938 -12.6201 34.4684 -18.7471 11.7954 -12.9305 11.7663 38.109 TIMING: 179000 CPU: 466.748, 0.00258194/step Wall: 466.748, 0.00258194/step, 7.04367 hours remaining, 205.515625 MB of memory in use. ENERGY: 179000 556.8552 1756.0533 1697.9970 107.2873 -212501.2464 18244.7868 0.0000 0.0000 34448.2455 -155690.0213 298.7530 -190138.2668 -155605.6929 298.3190 -32.5719 -0.6395 561721.0004 6.1546 6.1410 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 180000 WRITING COORDINATES TO RESTART FILE AT STEP 180000 FINISHED WRITING RESTART COORDINATES PRESSURE: 180000 -86.1331 -118.852 120.667 -118.852 4.8586 -110.356 120.667 -110.357 170.607 GPRESSURE: 180000 -26.1614 -171.385 97.7826 -96.838 31.8224 -90.8925 183.283 -102.136 179.422 PRESSAVG: 180000 9.09176 1.49569 -17.8485 1.49567 -50.8588 -22.3753 -17.8485 -22.3753 47.2531 GPRESSAVG: 180000 9.05843 1.72888 -17.7891 1.07184 -51.0144 -22.3358 -17.6918 -22.4222 47.4968 TIMING: 180000 CPU: 469.371, 0.00262257/step Wall: 469.371, 0.00262257/step, 7.15378 hours remaining, 205.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 180000 595.8067 1782.8535 1706.3728 88.9393 -212657.9543 18431.5365 0.0000 0.0000 34511.4658 -155540.9797 299.3013 -190052.4456 -155451.9470 298.7633 29.7774 61.6944 561176.3405 1.8287 1.8469 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 180000 WRITING VELOCITIES TO RESTART FILE AT STEP 180000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 473.309 LDB: ============== END OF LOAD BALANCING =============== 473.309 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 473.311 LDB: ============= START OF LOAD BALANCING ============== 473.572 LDB: Largest compute 5841 load 0.023370 is 19.6% of average load 0.119459 LDB: Average compute 0.001341 is 1.1% of average load 0.119459 LDB: TIME 473.576 LOAD: AVG 0.119459 MAX 0.174961 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.246 MB LDB: TIME 473.576 LOAD: AVG 0.119459 MAX 0.174961 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.449 MB LDB: TIME 473.576 LOAD: AVG 0.119459 MAX 0.174961 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.449 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 473.578 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 473.582 PRESSURE: 181000 -226.429 -53.3265 29.8882 -53.3268 -31.6169 -124.415 29.8891 -124.414 5.89546 GPRESSURE: 181000 -180.461 -144.278 52.9576 -25.1667 43.2555 -147.505 13.6752 -141.712 -26.1631 PRESSAVG: 181000 -1.26855 3.758 0.4555 3.75801 -0.882791 5.66843 0.455529 5.66844 28.4012 GPRESSAVG: 181000 -1.1622 3.51074 0.954743 3.58121 -1.10325 5.98028 0.0761684 5.70899 28.5825 TIMING: 181000 CPU: 471.987, 0.00261612/step Wall: 471.987, 0.00261612/step, 7.13547 hours remaining, 206.000000 MB of memory in use. ENERGY: 181000 605.3062 1787.2428 1727.7194 93.1583 -212482.5645 18343.5044 0.0000 0.0000 34444.1794 -155481.4541 298.7178 -189925.6335 -155389.7662 298.2918 -84.0502 -54.4561 563773.3854 8.7500 8.7723 PRESSURE: 182000 -58.5699 -105.358 -21.7759 -105.358 103.899 149.352 -21.7763 149.353 -46.6125 GPRESSURE: 182000 -33.4559 -91.6724 -65.9527 -85.1477 202.629 135.5 -25.0203 200.781 -67.3019 PRESSAVG: 182000 -22.7858 12.274 21.187 12.274 10.5945 -9.56582 21.187 -9.5658 32.6633 GPRESSAVG: 182000 -23.0646 12.2391 20.9287 12.5903 11.0772 -9.85574 21.5112 -9.56675 32.5696 TIMING: 182000 CPU: 474.585, 0.00259815/step Wall: 474.585, 0.00259815/step, 7.08574 hours remaining, 206.203125 MB of memory in use. ENERGY: 182000 605.9285 1797.3247 1723.5742 111.2069 -212398.3814 18331.5655 0.0000 0.0000 34300.6583 -155528.1232 297.4731 -189828.7816 -155440.7348 298.7160 -0.4279 33.9571 562210.5282 6.8240 6.8607 PRESSURE: 183000 -177.334 -140.137 -53.618 -140.135 -3.35134 83.0281 -53.6173 83.0291 -29.7826 GPRESSURE: 183000 -134.405 -128.396 -44.7599 -86.8588 52.5282 66.0232 -33.379 83.1024 -28.2465 PRESSAVG: 183000 2.41165 -23.7335 -1.41985 -23.7335 26.786 -4.47468 -1.41981 -4.47468 -24.5806 GPRESSAVG: 183000 2.62885 -23.588 -1.64336 -24.0099 26.7377 -5.25817 -1.33103 -4.27918 -24.5641 TIMING: 183000 CPU: 477.176, 0.00259076/step Wall: 477.176, 0.00259076/step, 7.06485 hours remaining, 206.203125 MB of memory in use. ENERGY: 183000 627.4625 1748.2735 1739.4955 95.4538 -212460.3436 18323.9735 0.0000 0.0000 34524.6263 -155401.0585 299.4155 -189925.6848 -155307.4569 299.4388 -70.1559 -36.7079 562130.9178 1.5390 1.6008 PRESSURE: 184000 162.523 17.7198 -45.6554 17.7195 -136.932 114.569 -45.6553 114.568 -285.124 GPRESSURE: 184000 174.002 -26.5018 8.14946 77.1437 -62.7946 33.0366 -15.6938 140.237 -275.199 PRESSAVG: 184000 27.5018 -4.06153 12.2542 -4.06151 -35.5075 -17.3973 12.2542 -17.3973 -5.57759 GPRESSAVG: 184000 27.697 -4.03546 12.5484 -3.83239 -35.8205 -17.284 11.8611 -17.7244 -5.62198 TIMING: 184000 CPU: 479.768, 0.00259239/step Wall: 479.768, 0.00259239/step, 7.0686 hours remaining, 206.203125 MB of memory in use. ENERGY: 184000 616.6075 1765.7270 1717.4225 98.7478 -212544.7034 18172.7203 0.0000 0.0000 34424.6645 -155748.8137 298.5485 -190173.4782 -155659.0640 298.1896 -86.5109 -54.6641 560206.7403 -4.5278 -4.5818 LDB: ============= START OF LOAD BALANCING ============== 483.701 LDB: ============== END OF LOAD BALANCING =============== 483.701 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 483.703 LDB: ============= START OF LOAD BALANCING ============== 483.965 LDB: Largest compute 5841 load 0.023510 is 19.7% of average load 0.119435 LDB: Average compute 0.001345 is 1.1% of average load 0.119435 LDB: TIME 483.968 LOAD: AVG 0.119435 MAX 0.176645 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.832 MB LDB: TIME 483.968 LOAD: AVG 0.119435 MAX 0.176645 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.039 MB LDB: TIME 483.969 LOAD: AVG 0.119435 MAX 0.176645 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.039 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 483.97 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 483.975 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 185000 WRITING COORDINATES TO RESTART FILE AT STEP 185000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 185000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 185000 182.254 257.945 285.799 257.945 154.469 22.7499 285.798 22.75 -166.661 GPRESSURE: 185000 151.056 266.657 317.761 258.99 190.922 81.2902 321.222 -61.3649 -74.0549 PRESSAVG: 185000 -2.18834 0.700443 13.5196 0.70042 2.62596 30.2124 13.5196 30.2124 15.4937 GPRESSAVG: 185000 -2.38621 0.838797 13.554 0.700792 2.97367 30.6945 14.0216 30.0282 15.6538 TIMING: 185000 CPU: 482.397, 0.00262851/step Wall: 482.397, 0.00262851/step, 7.16635 hours remaining, 205.128906 MB of memory in use. ENERGY: 185000 603.1045 1799.5668 1716.5121 103.2055 -212498.3135 18313.3877 0.0000 0.0000 34473.2722 -155489.2647 298.9701 -189962.5369 -155394.4489 298.2896 56.6870 89.3076 561397.9331 5.3104 5.4138 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 185000 PRESSURE: 186000 -262.228 -132.13 -26.4313 -132.131 -98.2296 170.393 -26.4311 170.392 -5.02992 GPRESSURE: 186000 -190.724 -165.111 -70.0937 -156.529 -101.104 200.48 -0.166168 134.041 29.8297 PRESSAVG: 186000 -8.86939 -11.6896 43.9598 -11.6896 3.83559 -7.25906 43.9598 -7.25908 7.69941 GPRESSAVG: 186000 -8.62373 -11.4844 44.027 -11.7397 3.90203 -7.65314 43.7124 -7.34885 7.63765 TIMING: 186000 CPU: 484.995, 0.00259832/step Wall: 484.995, 0.00259832/step, 7.08331 hours remaining, 205.128906 MB of memory in use. ENERGY: 186000 602.6251 1746.9584 1729.2055 105.9278 -212329.0276 18188.6869 0.0000 0.0000 34335.0501 -155620.5737 297.7714 -189955.6238 -155524.1308 298.6019 -121.8292 -87.3326 562550.4780 0.8885 0.9720 PRESSURE: 187000 -108.632 31.5943 52.5546 31.5948 47.2496 123.253 52.5538 123.253 135.52 GPRESSURE: 187000 -22.4363 18.5068 -19.652 32.5059 86.8968 176.174 53.3908 65.8396 109.517 PRESSAVG: 187000 15.8227 -8.35411 -20.4857 -8.35412 -11.6964 35.0942 -20.4857 35.0942 -3.67292 GPRESSAVG: 187000 15.6927 -8.53676 -20.5755 -8.30463 -11.4752 34.7986 -20.5058 35.9192 -3.73835 TIMING: 187000 CPU: 487.591, 0.00259637/step Wall: 487.591, 0.00259637/step, 7.07727 hours remaining, 205.128906 MB of memory in use. ENERGY: 187000 637.3045 1786.5655 1698.9796 99.8536 -212229.1011 18227.7145 0.0000 0.0000 34268.6549 -155510.0287 297.1955 -189778.6835 -155430.6555 298.6712 24.7127 57.9925 561302.2823 0.1511 0.1597 PRESSURE: 188000 -7.88528 101.137 29.3229 101.138 -150.706 -102.391 29.3237 -102.391 -134.91 GPRESSURE: 188000 16.9381 76.7357 -15.5341 103.815 -92.2876 -59.1612 52.9729 -115.778 -112.799 PRESSAVG: 188000 -5.98805 -0.422859 19.2472 -0.422839 -7.25868 -0.207162 19.2471 -0.207151 30.5082 GPRESSAVG: 188000 -6.05504 -0.421231 19.2563 -0.430998 -7.25327 0.162417 18.8788 -0.577196 30.7133 TIMING: 188000 CPU: 490.182, 0.00259058/step Wall: 490.182, 0.00259058/step, 7.06078 hours remaining, 205.128906 MB of memory in use. ENERGY: 188000 581.5735 1739.4136 1761.7319 114.3154 -212140.6541 18021.4989 0.0000 0.0000 34609.9693 -155312.1515 300.1556 -189922.1208 -155223.2536 298.8441 -97.8338 -62.7162 562078.1479 5.7538 5.8017 LDB: ============= START OF LOAD BALANCING ============== 494.112 LDB: ============== END OF LOAD BALANCING =============== 494.112 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 494.114 LDB: ============= START OF LOAD BALANCING ============== 494.373 LDB: Largest compute 5841 load 0.022938 is 19.2% of average load 0.119399 LDB: Average compute 0.001348 is 1.1% of average load 0.119399 LDB: TIME 494.377 LOAD: AVG 0.119399 MAX 0.171267 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.629 MB LDB: TIME 494.377 LOAD: AVG 0.119399 MAX 0.171267 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.723 MB LDB: TIME 494.378 LOAD: AVG 0.119399 MAX 0.171267 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.723 MB LDB: ============== END OF LOAD BALANCING =============== 494.379 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 494.384 PRESSURE: 189000 43.2422 -54.1839 -24.4376 -54.1841 22.1686 -133.354 -24.4369 -133.353 132.623 GPRESSURE: 189000 70.9524 22.4334 -110.643 -69.2624 51.9701 -133.435 8.96717 -117.223 152.58 PRESSAVG: 189000 9.92857 -1.01623 6.1064 -1.01623 14.7535 4.92775 6.10638 4.92775 -33.6292 GPRESSAVG: 189000 9.96254 -1.31108 6.31169 -1.03549 14.7442 5.03941 6.01866 5.18883 -33.6228 TIMING: 189000 CPU: 492.788, 0.00260597/step Wall: 492.788, 0.00260597/step, 7.102 hours remaining, 206.140625 MB of memory in use. ENERGY: 189000 638.9650 1810.1234 1733.0458 102.3806 -212401.3725 18289.0232 0.0000 0.0000 34156.4999 -155671.3346 296.2229 -189827.8346 -155587.4189 298.4284 66.0111 91.8342 562526.2948 -2.9824 -2.9720 PRESSURE: 190000 7.22783 51.9928 -28.0883 51.9923 267.382 55.3907 -28.0894 55.3916 78.7407 GPRESSURE: 190000 117.034 91.4306 77.4734 27.653 250.988 -9.70994 -75.4982 19.1424 85.5336 PRESSAVG: 190000 -3.05392 -1.58859 -34.1751 -1.5886 -11.3435 25.6905 -34.1752 25.6905 47.3114 GPRESSAVG: 190000 -2.98223 -1.19487 -33.9011 -1.53736 -11.498 25.4917 -34.3128 25.6045 47.4279 TIMING: 190000 CPU: 495.381, 0.00259266/step Wall: 495.381, 0.00259266/step, 7.06501 hours remaining, 206.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 190000 599.4553 1838.7575 1710.5158 109.0006 -212978.5045 18322.5937 0.0000 0.0000 34698.2848 -155699.8968 300.9215 -190398.1816 -155605.4115 298.8356 117.7834 151.1851 560361.2437 10.9713 10.9825 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 190000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 190000 WRITING COORDINATES TO RESTART FILE AT STEP 190000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 190000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 191000 -44.7085 -92.8705 56.3789 -92.87 230.021 -127.799 56.3789 -127.798 237.504 GPRESSURE: 191000 44.2822 -7.73622 125.659 -161.167 298.229 -36.8881 -36.2646 -212.972 173.473 PRESSAVG: 191000 -24.7302 8.48294 -23.9089 8.48298 31.665 -13.9674 -23.9089 -13.9673 5.85048 GPRESSAVG: 191000 -24.6799 8.17898 -23.8524 8.40058 31.6331 -14.0674 -23.8317 -14.2996 5.77284 TIMING: 191000 CPU: 498.054, 0.00267332/step Wall: 498.054, 0.00267332/step, 7.28406 hours remaining, 206.468750 MB of memory in use. ENERGY: 191000 623.6859 1778.0322 1746.6258 109.1907 -212948.5963 18625.2064 0.0000 0.0000 34223.8032 -155842.0521 296.8066 -190065.8553 -155746.8677 297.8753 140.9386 171.9947 560679.4250 4.2618 4.2420 PRESSURE: 192000 -288.786 -21.8074 -148.865 -21.8077 -111.338 178.886 -148.866 178.885 -184.128 GPRESSURE: 192000 -215.299 -52.2594 -189.839 -56.712 -108.883 201.457 -82.4733 165.974 -164.172 PRESSAVG: 192000 0.829839 -20.9738 -17.0024 -20.9738 8.79143 15.6875 -17.0024 15.6875 -6.80627 GPRESSAVG: 192000 0.958447 -20.7388 -17.631 -21.0585 8.85218 15.9995 -16.6814 15.7905 -6.85056 TIMING: 192000 CPU: 500.649, 0.00259479/step Wall: 500.649, 0.00259479/step, 7.06937 hours remaining, 206.468750 MB of memory in use. ENERGY: 192000 612.0546 1790.8967 1732.8868 108.5177 -211977.6553 17894.3671 0.0000 0.0000 34524.3001 -155314.6323 299.4126 -189838.9324 -155218.2993 298.6869 -194.7505 -162.7844 561613.8305 0.9383 0.9867 LDB: ============= START OF LOAD BALANCING ============== 504.578 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 504.578 LDB: =============== DONE WITH MIGRATION ================ 504.58 LDB: ============= START OF LOAD BALANCING ============== 504.839 LDB: Largest compute 5841 load 0.023658 is 19.8% of average load 0.119459 LDB: Average compute 0.001344 is 1.1% of average load 0.119459 LDB: TIME 504.842 LOAD: AVG 0.119459 MAX 0.171937 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.801 MB LDB: TIME 504.843 LOAD: AVG 0.119459 MAX 0.171937 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.004 MB LDB: TIME 504.843 LOAD: AVG 0.119459 MAX 0.171937 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.004 MB LDB: ============== END OF LOAD BALANCING =============== 504.845 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 504.849 PRESSURE: 193000 -87.1583 -51.3375 115.85 -51.3385 -238.656 -50.499 115.851 -50.4986 54.9226 GPRESSURE: 193000 -47.0483 -96.6694 110.965 -70.831 -197.023 -88.0815 112.568 35.5186 64.2931 PRESSAVG: 193000 -17.0469 -9.91657 -0.0478975 -9.91657 10.6608 -4.70059 -0.0479149 -4.70064 12.088 GPRESSAVG: 193000 -17.1434 -9.99161 0.371894 -9.80405 11.0698 -4.28846 -0.499638 -4.24388 11.8345 TIMING: 193000 CPU: 503.251, 0.00260212/step Wall: 503.251, 0.00260212/step, 7.0886 hours remaining, 204.800781 MB of memory in use. ENERGY: 193000 604.8312 1772.3998 1702.9028 92.3181 -211813.9049 18023.1909 0.0000 0.0000 34417.6915 -155200.5707 298.4881 -189618.2622 -155106.7008 300.5211 -90.2972 -59.9261 563270.3180 1.9006 1.9203 PRESSURE: 194000 -131.549 -31.1762 -67.7549 -31.1767 -60.6623 72.3431 -67.7549 72.3449 -234.347 GPRESSURE: 194000 -98.6086 20.944 -92.7914 -50.3159 -70.2615 137.401 -17.2889 60.3605 -160.817 PRESSAVG: 194000 -20.0516 6.99573 -33.0437 6.99572 15.8951 6.33996 -33.0437 6.33994 4.34005 GPRESSAVG: 194000 -20.0868 6.6396 -33.0974 7.13726 15.6039 6.01262 -32.6069 5.96758 4.71194 TIMING: 194000 CPU: 505.833, 0.00258172/step Wall: 505.833, 0.00258172/step, 7.03231 hours remaining, 205.003906 MB of memory in use. ENERGY: 194000 598.8121 1808.0561 1710.6404 114.0124 -212072.9935 18079.9160 0.0000 0.0000 34605.7255 -155155.8311 300.1188 -189761.5566 -155061.2632 299.8968 -142.1861 -109.8957 563598.9470 0.0612 0.0763 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 195000 WRITING COORDINATES TO RESTART FILE AT STEP 195000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 195000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 195000 -101.026 -99.1185 164.919 -99.119 -228.475 -92.222 164.917 -92.2213 27.1934 GPRESSURE: 195000 -34.7447 -100.104 146.215 -119.658 -258.713 -120.695 192.261 -116.667 90.6003 PRESSAVG: 195000 1.47055 -4.62965 -16.9732 -4.62968 -2.88248 -31.4821 -16.9733 -31.4822 5.74028 GPRESSAVG: 195000 1.63731 -4.33351 -16.8891 -4.83989 -2.79159 -31.5374 -16.8654 -31.3984 5.69461 TIMING: 195000 CPU: 508.467, 0.00263399/step Wall: 508.467, 0.00263399/step, 7.17397 hours remaining, 205.003906 MB of memory in use. ENERGY: 195000 622.5877 1804.1339 1709.8084 121.6466 -212239.2511 18222.2915 0.0000 0.0000 34377.1941 -155381.5890 298.1369 -189758.7831 -155289.8234 299.4431 -100.7694 -67.6191 563411.0645 1.4428 1.5134 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 195000 PRESSURE: 196000 63.2042 -86.2903 8.67539 -86.2909 -269.536 -10.9186 8.67399 -10.9197 -200.96 GPRESSURE: 196000 91.4314 -104.492 8.68396 -103.189 -204.037 -20.6388 7.26436 49.7222 -192.848 PRESSAVG: 196000 42.8602 -4.77864 -0.026264 -4.77865 -45.797 3.33632 -0.0262301 3.33636 19.5023 GPRESSAVG: 196000 43.0096 -4.72037 0.174508 -4.80139 -45.9317 3.24662 0.108339 3.83581 19.548 TIMING: 196000 CPU: 511.058, 0.00259176/step Wall: 511.058, 0.00259176/step, 7.05822 hours remaining, 205.003906 MB of memory in use. ENERGY: 196000 597.0234 1809.7415 1710.8948 103.3545 -212088.3984 18010.1851 0.0000 0.0000 34202.1198 -155655.0792 296.6185 -189857.1991 -155566.7080 298.6855 -135.7642 -101.8178 562268.8160 5.5218 5.5420 LDB: ============= START OF LOAD BALANCING ============== 514.989 LDB: ============== END OF LOAD BALANCING =============== 514.989 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 514.99 LDB: ============= START OF LOAD BALANCING ============== 515.251 LDB: Largest compute 5841 load 0.023478 is 19.7% of average load 0.119362 LDB: Average compute 0.001349 is 1.1% of average load 0.119362 LDB: TIME 515.254 LOAD: AVG 0.119362 MAX 0.171821 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.344 MB LDB: TIME 515.254 LOAD: AVG 0.119362 MAX 0.171821 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.551 MB LDB: TIME 515.255 LOAD: AVG 0.119362 MAX 0.171821 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.551 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 515.256 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 515.261 PRESSURE: 197000 -113.705 -153.842 142.948 -153.843 -80.9129 -40.253 142.949 -40.2538 -157.755 GPRESSURE: 197000 -53.6992 -110.732 83.461 -147.955 -0.178029 -52.5291 78.6235 -2.46657 -199.978 PRESSAVG: 197000 11.9512 6.93925 -22.4624 6.93928 -2.29568 -30.2892 -22.4624 -30.2892 -9.47944 GPRESSAVG: 197000 12.0837 7.04717 -22.655 6.95546 -2.01964 -29.9858 -22.7269 -30.7183 -9.51066 TIMING: 197000 CPU: 513.661, 0.00260231/step Wall: 513.661, 0.00260231/step, 7.08622 hours remaining, 206.082031 MB of memory in use. ENERGY: 197000 596.8780 1778.0028 1728.9574 105.6882 -212246.3899 17985.1184 0.0000 0.0000 34636.4305 -155415.3145 300.3851 -190051.7450 -155325.2922 298.4398 -117.4576 -84.6184 560221.5839 0.0587 0.1845 PRESSURE: 198000 54.2996 -58.4421 15.1739 -58.442 -146.542 -111.069 15.1741 -111.07 187.452 GPRESSURE: 198000 101.158 -6.11559 -37.8392 -39.8347 -90.9195 -206.604 9.57358 2.55576 185.718 PRESSAVG: 198000 20.9189 -10.7306 -12.3964 -10.7306 -5.43102 1.79696 -12.3964 1.79692 -25.9727 GPRESSAVG: 198000 20.867 -10.3866 -12.2659 -10.8019 -5.40895 1.42388 -12.0471 1.98051 -25.8934 TIMING: 198000 CPU: 516.246, 0.00258568/step Wall: 516.246, 0.00258568/step, 7.04024 hours remaining, 206.082031 MB of memory in use. ENERGY: 198000 629.8703 1832.8750 1749.8336 92.1572 -212531.7479 18380.3374 0.0000 0.0000 34399.3781 -155447.2964 298.3292 -189846.6745 -155362.9846 298.8246 31.7366 65.3190 562905.5150 -3.4950 -3.4784 PRESSURE: 199000 -183.25 78.0973 -90.7216 78.0971 -290.846 52.3363 -90.7225 52.3359 -155.439 GPRESSURE: 199000 -97.5112 110.387 -111.989 140.201 -244.442 82.409 -47.5008 19.3688 -187.43 PRESSAVG: 199000 -11.2968 -13.47 -56.2736 -13.47 8.22782 -17.3142 -56.2736 -17.3142 -2.87263 GPRESSAVG: 199000 -11.4172 -13.6362 -56.12 -13.1913 8.36638 -17.42 -56.4045 -17.4618 -2.96468 TIMING: 199000 CPU: 518.835, 0.00258845/step Wall: 518.835, 0.00258845/step, 7.04706 hours remaining, 206.082031 MB of memory in use. ENERGY: 199000 606.9959 1826.2667 1727.8348 107.7673 -212080.3287 18096.8459 0.0000 0.0000 34702.3447 -155012.2734 300.9567 -189714.6181 -154918.9776 299.4531 -209.8450 -176.4609 562600.4229 -1.9805 -2.0052 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 200000 WRITING COORDINATES TO RESTART FILE AT STEP 200000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 200000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 200000 -483.722 187.444 22.0872 187.444 -4.4147 3.74053 22.087 3.74157 -224.41 GPRESSURE: 200000 -428.155 131.033 13.8949 163.291 2.10419 -24.9393 -48.3358 27.002 -186.136 PRESSAVG: 200000 -24.1165 -1.46945 1.12516 -1.46943 19.3439 5.25531 1.12514 5.25525 3.98618 GPRESSAVG: 200000 -24.2317 -1.92308 0.90057 -1.26646 19.123 5.3915 1.19445 5.40188 4.19453 TIMING: 200000 CPU: 521.436, 0.00260105/step Wall: 521.436, 0.00260105/step, 7.08064 hours remaining, 206.082031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 200000 630.4132 1808.2720 1729.3486 101.4456 -212265.5471 18044.8690 0.0000 0.0000 34705.7289 -155245.4698 300.9861 -189951.1987 -155146.6371 299.7299 -237.5154 -204.0623 563203.9764 -0.2621 -0.3047 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 200000 LDB: ============= START OF LOAD BALANCING ============== 525.367 LDB: ============== END OF LOAD BALANCING =============== 525.368 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 525.369 LDB: ============= START OF LOAD BALANCING ============== 525.629 LDB: Largest compute 5841 load 0.023263 is 19.5% of average load 0.119405 LDB: Average compute 0.001342 is 1.1% of average load 0.119405 LDB: TIME 525.633 LOAD: AVG 0.119405 MAX 0.170666 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.91 MB LDB: TIME 525.633 LOAD: AVG 0.119405 MAX 0.170666 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.91 MB LDB: TIME 525.633 LOAD: AVG 0.119405 MAX 0.170666 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.91 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 525.635 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 525.64 PRESSURE: 201000 -145.987 151.744 135.343 151.745 4.4206 20.8924 135.345 20.8924 150.841 GPRESSURE: 201000 -105.052 184.119 142.008 181.645 16.5946 40.5369 25.663 -50.2058 204.919 PRESSAVG: 201000 -22.2976 -8.18094 7.3986 -8.18088 39.511 4.73707 7.39855 4.73702 -31.5038 GPRESSAVG: 201000 -22.253 -7.50586 7.72346 -8.41641 39.571 4.7284 7.47482 4.59015 -31.6977 TIMING: 201000 CPU: 524.043, 0.00260691/step Wall: 524.043, 0.00260691/step, 7.09586 hours remaining, 207.421875 MB of memory in use. ENERGY: 201000 597.4325 1765.5903 1736.2094 99.8824 -212191.0771 18236.3069 0.0000 0.0000 34542.5401 -155213.1156 299.5708 -189755.6556 -155118.8745 299.3744 3.0917 38.8203 561628.8444 -4.7635 -4.7932 PRESSURE: 202000 277.993 -0.60018 -11.8818 -0.599693 39.8432 -97.1805 -11.8819 -97.1821 -25.147 GPRESSURE: 202000 295.748 -44.5243 -65.872 4.8225 66.1679 -149.296 6.03086 -96.1952 37.7469 PRESSAVG: 202000 -1.03411 -17.594 10.4241 -17.594 -10.4215 -10.8239 10.4241 -10.8239 12.7041 GPRESSAVG: 202000 -1.22795 -18.0222 10.435 -17.6012 -10.071 -10.9556 10.3392 -10.767 12.7603 TIMING: 202000 CPU: 526.634, 0.00259169/step Wall: 526.634, 0.00259169/step, 7.05372 hours remaining, 207.625000 MB of memory in use. ENERGY: 202000 549.7997 1817.7000 1732.1784 97.2448 -212435.6382 18386.0118 0.0000 0.0000 34454.4306 -155398.2729 298.8067 -189852.7035 -155302.9530 299.0011 97.5631 133.2209 560193.8098 0.4161 0.4871 PRESSURE: 203000 86.9243 -122.393 -38.4109 -122.393 -252.676 -116.647 -38.4106 -116.647 50.3791 GPRESSURE: 203000 116.256 -82.0186 -14.1365 -72.2967 -202.247 -152.998 -47.2635 -70.1311 55.443 PRESSAVG: 203000 -13.6641 -0.728523 32.585 -0.728564 -26.2247 -19.9172 32.585 -19.9172 28.7399 GPRESSAVG: 203000 -13.5839 -0.61943 32.5206 -0.200661 -26.2261 -20.0814 32.526 -20.0429 28.6021 TIMING: 203000 CPU: 529.224, 0.00258911/step Wall: 529.224, 0.00258911/step, 7.04598 hours remaining, 207.625000 MB of memory in use. ENERGY: 203000 586.4566 1821.4574 1727.6038 104.4983 -212629.4164 18452.7044 0.0000 0.0000 34292.2991 -155644.3967 297.4006 -189936.6958 -155549.9145 298.5198 -38.4576 -10.1825 562295.4607 -3.7163 -3.7360 PRESSURE: 204000 132.371 108.069 73.4624 108.069 -58.084 101.597 73.4625 101.596 294.317 GPRESSURE: 204000 182.294 66.0932 8.38355 144.969 -43.5983 174.846 117.708 48.5037 339.689 PRESSAVG: 204000 6.01355 1.7229 18.3318 1.72291 -21.6655 30.8039 18.3319 30.8039 28.4086 GPRESSAVG: 204000 6.02009 1.65493 18.2706 1.37976 -21.7979 30.7397 18.5713 30.6841 28.4542 TIMING: 204000 CPU: 531.806, 0.00258224/step Wall: 531.806, 0.00258224/step, 7.02656 hours remaining, 207.625000 MB of memory in use. ENERGY: 204000 597.4783 1775.3079 1715.4154 99.1387 -212603.1879 18552.2973 0.0000 0.0000 34366.5983 -155496.9521 298.0450 -189863.5504 -155404.0455 298.7151 122.8680 159.4617 561722.4514 4.2522 4.2254 LDB: ============= START OF LOAD BALANCING ============== 535.736 LDB: ============== END OF LOAD BALANCING =============== 535.736 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 535.738 LDB: ============= START OF LOAD BALANCING ============== 535.998 LDB: Largest compute 5841 load 0.023146 is 19.4% of average load 0.119392 LDB: Average compute 0.001349 is 1.1% of average load 0.119392 LDB: TIME 536.001 LOAD: AVG 0.119392 MAX 0.16889 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.168 MB LDB: TIME 536.001 LOAD: AVG 0.119392 MAX 0.16889 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.176 MB LDB: TIME 536.002 LOAD: AVG 0.119392 MAX 0.16889 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.176 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 536.003 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 536.008 PRESSURE: 205000 -163.999 -30.1428 50.5875 -30.1423 146.492 88.5471 50.5872 88.5473 27.9503 GPRESSURE: 205000 -46.3745 2.7013 9.69024 -49.1029 169.247 119.787 -30.3164 119.837 -10.0599 PRESSAVG: 205000 -35.0277 34.4698 -6.57036 34.4698 20.7668 9.02145 -6.5704 9.02142 12.539 GPRESSAVG: 205000 -35.1629 34.3613 -7.11247 34.9285 20.7913 8.59907 -6.59488 9.16029 12.5707 TIMING: 205000 CPU: 534.406, 0.00260026/step Wall: 534.406, 0.00260026/step, 7.07488 hours remaining, 204.796875 MB of memory in use. ENERGY: 205000 581.6509 1781.1138 1724.7439 93.7429 -212422.4970 18235.4556 0.0000 0.0000 34793.7672 -155212.0226 301.7496 -190005.7898 -155119.6897 298.7683 3.4810 37.6043 561539.7787 -0.5740 -0.6003 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 205000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 205000 WRITING COORDINATES TO RESTART FILE AT STEP 205000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 205000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 206000 -30.3246 -155.062 149.045 -155.062 -82.4667 123.303 149.045 123.302 78.3251 GPRESSURE: 206000 -17.4721 -142.774 91.6357 -72.8626 -58.023 112.365 166.832 151.278 127.731 PRESSAVG: 206000 40.7285 0.757625 7.23812 0.757625 -34.3253 -3.25908 7.23813 -3.2591 0.0124983 GPRESSAVG: 206000 41.0337 0.823955 7.54847 0.89339 -34.4706 -2.50447 7.15103 -3.14334 -0.123064 TIMING: 206000 CPU: 537.053, 0.00264749/step Wall: 537.053, 0.00264749/step, 7.20264 hours remaining, 204.796875 MB of memory in use. ENERGY: 206000 599.2054 1785.4403 1721.9182 95.4861 -211988.6475 18154.7186 0.0000 0.0000 34428.6114 -155203.2675 298.5828 -189631.8789 -155112.9272 299.8655 -11.4888 17.4119 562351.6848 2.1385 2.1467 PRESSURE: 207000 -41.1386 -61.2874 70.3708 -61.2868 -49.9187 -69.6761 70.3708 -69.6765 146.621 GPRESSURE: 207000 -20.8043 -50.3878 60.3061 -83.3329 -3.77538 -77.5458 39.3414 9.06071 183.999 PRESSAVG: 207000 -35.1378 -7.50807 6.40823 -7.50804 18.634 26.6691 6.40822 26.6691 28.9306 GPRESSAVG: 207000 -35.3887 -7.01729 6.21826 -7.7892 18.6008 26.3438 6.34759 26.5518 29.1962 TIMING: 207000 CPU: 539.648, 0.00259428/step Wall: 539.648, 0.00259428/step, 7.05717 hours remaining, 204.796875 MB of memory in use. ENERGY: 207000 605.1398 1792.3924 1741.6786 100.1114 -212390.2336 18292.6250 0.0000 0.0000 34531.7153 -155326.5710 299.4769 -189858.2863 -155230.9006 299.3622 18.5214 53.1397 563333.2302 4.1423 4.1361 PRESSURE: 208000 -160.853 75.5248 -2.26857 75.5245 90.0729 80.6628 -2.26972 80.6633 -2.05295 GPRESSURE: 208000 -116.033 108.887 45.4508 87.6037 149.961 84.2106 -76.6564 26.2348 -14.6306 PRESSAVG: 208000 3.69236 26.0806 24.5094 26.0806 -18.4911 -10.9009 24.5094 -10.9009 29.6127 GPRESSAVG: 208000 3.75124 25.8177 24.2598 25.968 -18.5789 -10.7806 24.4697 -11.1677 29.4331 TIMING: 208000 CPU: 542.239, 0.00259146/step Wall: 542.239, 0.00259146/step, 7.04877 hours remaining, 204.796875 MB of memory in use. ENERGY: 208000 594.7821 1812.9960 1746.9220 108.3059 -212472.5959 18345.5871 0.0000 0.0000 34328.7606 -155535.2421 297.7168 -189864.0027 -155437.5847 298.3880 -24.2776 6.4327 562263.6354 4.9380 4.8685 LDB: ============= START OF LOAD BALANCING ============== 546.174 LDB: ============== END OF LOAD BALANCING =============== 546.174 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 546.176 LDB: ============= START OF LOAD BALANCING ============== 546.435 LDB: Largest compute 5841 load 0.024160 is 20.2% of average load 0.119449 LDB: Average compute 0.001337 is 1.1% of average load 0.119449 LDB: TIME 546.439 LOAD: AVG 0.119449 MAX 0.172208 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.285 MB LDB: TIME 546.439 LOAD: AVG 0.119449 MAX 0.172208 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.488 MB LDB: TIME 546.439 LOAD: AVG 0.119449 MAX 0.172208 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.488 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 546.441 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 546.445 PRESSURE: 209000 -155.894 -99.3907 79.7364 -99.3888 195.057 1.38248 79.7361 1.38222 80.2196 GPRESSURE: 209000 -101.631 -87.9056 35.0621 -53.8693 269.423 21.9847 18.1285 -22.514 55.8543 PRESSAVG: 209000 36.4188 -4.75232 -22.7119 -4.75229 0.421938 5.48236 -22.7119 5.48236 -26.4762 GPRESSAVG: 209000 36.6701 -4.92215 -22.909 -4.44982 0.41473 5.36282 -22.7015 5.65683 -26.6386 TIMING: 209000 CPU: 544.844, 0.00260484/step Wall: 544.844, 0.00260484/step, 7.08443 hours remaining, 204.656250 MB of memory in use. ENERGY: 209000 600.4886 1795.4343 1732.4298 102.2588 -212350.9521 18061.4364 0.0000 0.0000 34631.1425 -155427.7617 300.3392 -190058.9042 -155337.0803 298.9608 39.7942 74.5489 558746.7065 3.4548 3.4821 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 210000 WRITING COORDINATES TO RESTART FILE AT STEP 210000 FINISHED WRITING RESTART COORDINATES PRESSURE: 210000 131.173 106.536 -17.1586 106.536 -3.97943 46.2303 -17.1591 46.2288 33.5913 GPRESSURE: 210000 168.227 31.1259 -66.8837 183.689 36.1788 70.6709 31.2078 -12.9314 51.5614 PRESSAVG: 210000 26.4347 -7.21075 24.8061 -7.21077 -30.333 29.5117 24.8061 29.5117 28.706 GPRESSAVG: 210000 26.1253 -7.09745 25.0328 -7.13509 -30.186 29.4791 24.7183 29.2664 28.7004 TIMING: 210000 CPU: 547.475, 0.00263106/step Wall: 547.475, 0.00263106/step, 7.15503 hours remaining, 204.656250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 210000 569.3521 1753.4007 1733.9706 87.3300 -212228.7292 18261.2284 0.0000 0.0000 34698.4945 -155124.9530 300.9233 -189823.4475 -155027.9547 300.0976 53.5948 85.3225 561350.8526 8.2692 8.2132 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 210000 WRITING VELOCITIES TO RESTART FILE AT STEP 210000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 211000 162.5 -111.682 -160.389 -111.681 207.032 -29.4967 -160.388 -29.4976 -41.0445 GPRESSURE: 211000 220.445 -59.1096 -136.419 -158.696 241.386 -23.7256 -199.419 36.3826 -44.434 PRESSAVG: 211000 23.4155 23.9201 20.2853 23.9201 4.52812 -22.874 20.2853 -22.8739 -21.5757 GPRESSAVG: 211000 23.5871 23.7254 20.4325 23.6251 4.44772 -22.5272 20.0814 -22.7792 -21.6336 TIMING: 211000 CPU: 550.065, 0.00258991/step Wall: 550.065, 0.00258991/step, 7.0424 hours remaining, 204.656250 MB of memory in use. ENERGY: 211000 571.7622 1799.3128 1717.2073 105.7919 -212254.9159 18350.9088 0.0000 0.0000 34459.3005 -155250.6323 298.8489 -189709.9328 -155157.9773 299.7938 109.4960 139.1323 563493.5654 2.1226 2.1338 PRESSURE: 212000 29.2182 19.1958 72.3594 19.1956 0.984384 -131.351 72.3599 -131.352 85.8699 GPRESSURE: 212000 51.4171 -29.7112 129.166 58.2005 48.4369 -159.641 11.1685 -93.3383 116.173 PRESSAVG: 212000 0.882526 -9.01696 7.58773 -9.017 8.90757 -27.5731 7.58768 -27.5731 -8.01531 GPRESSAVG: 212000 0.543323 -8.48315 7.41906 -8.90296 8.84262 -27.8817 7.82294 -27.5518 -7.61779 TIMING: 212000 CPU: 552.649, 0.00258376/step Wall: 552.649, 0.00258376/step, 7.02495 hours remaining, 204.656250 MB of memory in use. ENERGY: 212000 577.5964 1764.2598 1713.3755 97.7832 -212137.3096 18267.6831 0.0000 0.0000 34575.3800 -155141.2315 299.8556 -189716.6115 -155050.3177 299.2378 38.6908 72.0091 561280.3740 0.5916 0.5894 LDB: ============= START OF LOAD BALANCING ============== 556.577 LDB: ============== END OF LOAD BALANCING =============== 556.577 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 556.578 LDB: ============= START OF LOAD BALANCING ============== 556.838 LDB: Largest compute 5841 load 0.024025 is 20.1% of average load 0.119444 LDB: Average compute 0.001337 is 1.1% of average load 0.119444 LDB: TIME 556.841 LOAD: AVG 0.119444 MAX 0.169512 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.926 MB LDB: TIME 556.842 LOAD: AVG 0.119444 MAX 0.169512 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.141 MB LDB: TIME 556.842 LOAD: AVG 0.119444 MAX 0.169512 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.141 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 556.843 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 556.848 PRESSURE: 213000 -96.7565 119.897 51.6176 119.897 134.391 -39.0012 51.6179 -39.0006 -242.134 GPRESSURE: 213000 -70.2102 108.231 83.9652 57.2141 175.71 -18.3215 58.9051 -27.105 -210.942 PRESSAVG: 213000 10.2879 31.3169 -7.68175 31.3169 -4.3832 -21.0228 -7.68172 -21.0228 0.528173 GPRESSAVG: 213000 10.4914 31.1663 -7.92448 31.366 -4.56423 -21.0585 -7.91614 -20.5989 0.474909 TIMING: 213000 CPU: 555.25, 0.00260104/step Wall: 555.25, 0.00260104/step, 7.07122 hours remaining, 204.800781 MB of memory in use. ENERGY: 213000 582.0476 1821.2947 1735.4726 98.6660 -212637.6651 18069.9835 0.0000 0.0000 34377.6969 -155952.5038 298.1412 -190330.2007 -155864.4575 297.9143 -68.1666 -35.1473 560074.2941 2.1443 2.1340 PRESSURE: 214000 -245.931 -78.6855 9.38659 -78.6858 66.5594 69.778 9.38604 69.7785 71.0821 GPRESSURE: 214000 -166.19 -66.5951 4.74477 -114.794 79.9871 47.1046 42.6335 86.1581 65.3323 PRESSAVG: 214000 1.37628 15.7432 1.16943 15.7433 51.2053 13.8665 1.16943 13.8666 -60.6813 GPRESSAVG: 214000 1.54246 15.9996 1.52613 15.7071 51.3159 14.1648 1.09077 13.6955 -61.0984 TIMING: 214000 CPU: 557.837, 0.00258751/step Wall: 557.837, 0.00258751/step, 7.03371 hours remaining, 204.800781 MB of memory in use. ENERGY: 214000 591.0607 1735.4843 1737.8947 90.8778 -212837.9741 18366.6927 0.0000 0.0000 34350.6095 -155965.3545 297.9063 -190315.9639 -155871.7004 298.0773 -36.0964 -6.9567 560493.0229 -2.6999 -2.7467 PRESSURE: 215000 -256.299 8.74736 228.52 8.7469 -290.836 -22.7 228.52 -22.6995 -185.908 GPRESSURE: 215000 -176.124 22.9896 319.253 -4.88977 -280.236 134.329 152.354 -78.2258 -161.379 PRESSAVG: 215000 -33.8808 47.0535 9.08389 47.0535 23.3705 -12.0761 9.08391 -12.0761 20.1368 GPRESSAVG: 215000 -33.9771 46.6487 9.3451 47.3327 23.4607 -12.2325 8.66943 -11.9709 20.1798 TIMING: 215000 CPU: 560.425, 0.00258768/step Wall: 560.425, 0.00258768/step, 7.03345 hours remaining, 204.800781 MB of memory in use. ENERGY: 215000 619.8719 1742.8111 1768.1855 89.8741 -212312.9635 18002.7323 0.0000 0.0000 34484.9932 -155604.4952 299.0717 -190089.4885 -155515.1720 298.2436 -244.3475 -205.9128 561372.3813 3.2088 3.2211 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 215000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 215000 WRITING COORDINATES TO RESTART FILE AT STEP 215000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 215000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 216000 8.36427 -63.8751 -95.3101 -63.875 -53.4323 11.3731 -95.3101 11.373 55.5386 GPRESSURE: 216000 139.802 -7.97111 -103.293 -112.214 -74.8535 -22.13 -55.9957 -24.5519 38.2541 PRESSAVG: 216000 -29.2063 19.166 13.6213 19.166 7.20554 -0.915776 13.6213 -0.915754 9.40757 GPRESSAVG: 216000 -29.0045 19.676 13.4929 19.0366 7.28176 -1.11107 14.0933 -1.03242 8.9964 TIMING: 216000 CPU: 563.033, 0.00260812/step Wall: 563.033, 0.00260812/step, 7.08829 hours remaining, 204.859375 MB of memory in use. ENERGY: 216000 644.6731 1764.3006 1756.3331 90.6156 -212457.7332 18334.1674 0.0000 0.0000 34204.5155 -155663.1280 296.6393 -189867.6435 -155572.0566 298.2671 3.4902 34.4009 561249.3209 -4.1977 -4.2421 LDB: ============= START OF LOAD BALANCING ============== 566.962 LDB: ============== END OF LOAD BALANCING =============== 566.963 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 566.964 LDB: ============= START OF LOAD BALANCING ============== 567.223 LDB: Largest compute 5841 load 0.023946 is 20.0% of average load 0.119443 LDB: Average compute 0.001334 is 1.1% of average load 0.119443 LDB: TIME 567.227 LOAD: AVG 0.119443 MAX 0.170379 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.312 MB LDB: TIME 567.227 LOAD: AVG 0.119443 MAX 0.170379 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.312 MB LDB: TIME 567.227 LOAD: AVG 0.119443 MAX 0.170379 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.312 MB LDB: ============== END OF LOAD BALANCING =============== 567.229 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 567.233 PRESSURE: 217000 -68.474 -26.0048 101.465 -26.0052 -129.261 28.0199 101.466 28.0223 -153.859 GPRESSURE: 217000 -50.4765 35.3568 73.3126 -64.0258 -95.9192 -18.6605 93.8645 64.6039 -100.675 PRESSAVG: 217000 -25.3533 32.0094 17.4373 32.0094 17.5879 7.39515 17.4374 7.39508 12.3622 GPRESSAVG: 217000 -25.6156 31.6534 17.6655 32.2037 17.5178 7.71568 17.0612 7.67938 12.6073 TIMING: 217000 CPU: 565.63, 0.00259702/step Wall: 565.63, 0.00259702/step, 7.0574 hours remaining, 205.878906 MB of memory in use. ENERGY: 217000 587.5617 1766.4122 1725.9108 95.3899 -212161.8744 18139.7366 0.0000 0.0000 34655.1480 -155191.7153 300.5474 -189846.8633 -155094.6118 299.3414 -117.1982 -82.3571 562857.1189 1.5323 1.5032 PRESSURE: 218000 -202.425 -176.928 -115.757 -176.927 4.83623 95.6946 -115.758 95.6939 153.496 GPRESSURE: 218000 -165.259 -125.065 -27.4312 -192.423 85.5519 97.2704 -117.436 7.6152 127.929 PRESSAVG: 218000 -10.5324 -9.88671 -19.6615 -9.88673 10.8238 -25.7877 -19.6616 -25.7878 11.326 GPRESSAVG: 218000 -10.5815 -9.91234 -19.441 -9.97847 10.9123 -26.1903 -18.967 -25.5344 11.2099 TIMING: 218000 CPU: 568.209, 0.00257873/step Wall: 568.209, 0.00257873/step, 7.00699 hours remaining, 205.878906 MB of memory in use. ENERGY: 218000 629.6206 1829.1896 1730.9317 117.5891 -212136.7840 18324.0061 0.0000 0.0000 34276.2464 -155229.2005 297.2614 -189505.4469 -155144.9519 299.4597 -14.6976 16.0741 562557.2791 3.8725 3.8469 PRESSURE: 219000 375.557 -129.852 20.4722 -129.852 103.203 53.5678 20.4719 53.5668 -67.8484 GPRESSURE: 219000 372.657 -110.609 -11.8706 -144.85 165.895 34.5036 86.4147 146.873 -38.6627 PRESSAVG: 219000 19.1693 15.1431 -8.79524 15.1431 3.51777 71.621 -8.79526 71.6209 -13.5942 GPRESSAVG: 219000 19.3073 15.2226 -9.09425 14.7638 3.31106 71.5228 -8.59617 71.716 -13.4199 TIMING: 219000 CPU: 570.795, 0.00258611/step Wall: 570.795, 0.00258611/step, 7.02631 hours remaining, 205.878906 MB of memory in use. ENERGY: 219000 613.8723 1762.6986 1729.7581 106.5808 -212652.7773 18304.8832 0.0000 0.0000 34519.0451 -155615.9392 299.3671 -190134.9843 -155522.9748 299.2924 136.9706 166.6299 559674.7244 3.0309 3.0661 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 220000 WRITING COORDINATES TO RESTART FILE AT STEP 220000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 220000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 220000 -107.026 103.658 44.7488 103.658 -253.751 44.0703 44.7487 44.0705 126.835 GPRESSURE: 220000 -132.729 143.591 90.2316 53.7591 -172.476 92.1202 44.5287 19.0798 164.383 PRESSAVG: 220000 5.53002 -31.9402 8.31846 -31.9402 6.99654 -8.43331 8.31846 -8.43336 -7.43293 GPRESSAVG: 220000 5.50846 -31.8121 8.02335 -32.1187 7.15336 -8.23331 8.37914 -8.76507 -7.49778 TIMING: 220000 CPU: 573.43, 0.00263497/step Wall: 573.43, 0.00263497/step, 7.15833 hours remaining, 205.878906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 220000 637.0035 1763.7752 1755.0714 87.7551 -212431.4209 18193.4586 0.0000 0.0000 34161.9544 -155832.4026 296.2702 -189994.3570 -155738.9921 298.2518 -77.9810 -46.9408 561251.0429 1.6979 1.7213 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 220000 LDB: ============= START OF LOAD BALANCING ============== 577.361 LDB: ============== END OF LOAD BALANCING =============== 577.361 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 577.363 LDB: ============= START OF LOAD BALANCING ============== 577.623 LDB: Largest compute 5841 load 0.024498 is 20.5% of average load 0.119460 LDB: Average compute 0.001335 is 1.1% of average load 0.119460 LDB: TIME 577.627 LOAD: AVG 0.11946 MAX 0.171712 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.926 MB LDB: TIME 577.627 LOAD: AVG 0.11946 MAX 0.171712 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.926 MB LDB: TIME 577.627 LOAD: AVG 0.11946 MAX 0.171712 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.926 MB LDB: ============== END OF LOAD BALANCING =============== 577.629 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 577.633 PRESSURE: 221000 217.701 -82.0518 5.46454 -82.052 153.389 7.19236 5.46629 7.19079 21.7114 GPRESSURE: 221000 214.944 -5.66847 -5.67633 -163.567 152.509 -49.2448 59.7922 66.2434 128.707 PRESSAVG: 221000 17.1383 12.7041 7.02981 12.7041 1.63488 -1.76482 7.02979 -1.7648 -11.155 GPRESSAVG: 221000 17.1176 12.5307 7.64113 12.715 1.52164 -1.62011 6.5635 -1.83357 -11.1709 TIMING: 221000 CPU: 576.034, 0.00260446/step Wall: 576.034, 0.00260446/step, 7.07473 hours remaining, 206.324219 MB of memory in use. ENERGY: 221000 578.2308 1800.1754 1704.4483 104.9185 -212467.0807 18321.3571 0.0000 0.0000 34582.4321 -155375.5186 299.9168 -189957.9507 -155279.7589 298.9042 130.9340 165.3863 561961.5832 2.5394 2.4895 PRESSURE: 222000 -100.612 9.79422 -58.2857 9.79388 -195.053 -150.579 -58.285 -150.579 46.0779 GPRESSURE: 222000 -86.054 136.193 -50.2189 -91.1431 -172.13 -188.267 -97.655 -70.0445 103.511 PRESSAVG: 222000 -16.626 -2.19172 12.0286 -2.19173 -9.07596 -17.524 12.0286 -17.524 18.9798 GPRESSAVG: 222000 -16.6031 -2.40207 11.985 -2.04106 -9.40595 -17.3508 11.9099 -17.4475 19.0173 TIMING: 222000 CPU: 578.622, 0.00258764/step Wall: 578.622, 0.00258764/step, 7.02831 hours remaining, 206.699219 MB of memory in use. ENERGY: 222000 600.3776 1767.6697 1740.6026 96.4035 -212457.9538 18275.3323 0.0000 0.0000 34507.7334 -155469.8347 299.2690 -189977.5681 -155376.6331 299.1735 -83.1957 -51.5577 562542.6518 -2.2407 -2.3306 PRESSURE: 223000 -52.4061 144.779 151.268 144.779 196.857 -21.9861 151.267 -21.9882 31.4696 GPRESSURE: 223000 -56.2789 82.933 71.4851 145.004 211.094 32.0172 84.3927 43.1324 121.191 PRESSAVG: 223000 29.5322 22.6834 1.9499 22.6834 -27.2394 -25.1541 1.94992 -25.1541 10.2728 GPRESSAVG: 223000 29.5991 22.7695 1.58198 22.7309 -27.144 -25.8054 2.12111 -25.6142 10.1826 TIMING: 223000 CPU: 581.215, 0.00259287/step Wall: 581.215, 0.00259287/step, 7.04179 hours remaining, 206.710938 MB of memory in use. ENERGY: 223000 591.3121 1784.4876 1721.3929 84.9598 -212486.2233 18231.7346 0.0000 0.0000 34382.4610 -155689.8753 298.1825 -190072.3363 -155600.8188 298.1965 58.6400 92.0020 561014.5047 4.1885 4.2126 PRESSURE: 224000 -338.388 178.583 -75.0911 178.583 -177.428 172.332 -75.0907 172.332 0.11416 GPRESSURE: 224000 -283.615 73.7308 -184.242 236.486 -140.997 191.406 -12.6871 188.676 20.0526 PRESSAVG: 224000 -13.4652 6.32016 -6.01298 6.32019 -4.32398 13.0186 -6.01302 13.0186 15.4188 GPRESSAVG: 224000 -13.6084 6.34634 -5.47064 6.52685 -4.18704 13.362 -6.2084 13.1363 15.4131 TIMING: 224000 CPU: 583.797, 0.00258241/step Wall: 583.797, 0.00258241/step, 7.01269 hours remaining, 206.710938 MB of memory in use. ENERGY: 224000 622.8475 1759.1734 1741.0643 110.1270 -212670.2527 18378.5424 0.0000 0.0000 34410.7929 -155647.7051 298.4282 -190058.4980 -155555.0694 298.0619 -171.9004 -134.8532 562770.6908 -0.7901 -0.7941 LDB: ============= START OF LOAD BALANCING ============== 587.727 LDB: ============== END OF LOAD BALANCING =============== 587.727 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 587.729 LDB: ============= START OF LOAD BALANCING ============== 587.987 LDB: Largest compute 5841 load 0.024463 is 20.5% of average load 0.119484 LDB: Average compute 0.001343 is 1.1% of average load 0.119484 LDB: TIME 587.99 LOAD: AVG 0.119484 MAX 0.170512 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.91 MB LDB: TIME 587.991 LOAD: AVG 0.119484 MAX 0.170512 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.113 MB LDB: TIME 587.991 LOAD: AVG 0.119484 MAX 0.170512 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.113 MB LDB: ============== END OF LOAD BALANCING =============== 587.993 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 587.997 PRESSURE: 225000 -24.4267 -65.6897 -158.989 -65.6899 -49.8876 -12.0362 -158.989 -12.0359 -101.068 GPRESSURE: 225000 -16.9648 -7.90304 -202.35 -119.406 -89.864 -3.94108 -127.646 -9.52016 24.2023 PRESSAVG: 225000 -25.5772 9.59046 -8.01633 9.59046 -18.8191 9.26549 -8.01632 9.26546 21.1438 GPRESSAVG: 225000 -25.7344 9.88799 -8.18461 9.2094 -18.7695 9.58756 -8.09932 9.16452 21.3742 TIMING: 225000 CPU: 586.399, 0.0026012/step Wall: 586.399, 0.0026012/step, 7.06298 hours remaining, 205.386719 MB of memory in use. ENERGY: 225000 598.4957 1768.0649 1745.6983 103.6895 -212643.9317 18408.4492 0.0000 0.0000 34501.0896 -155518.4444 299.2113 -190019.5340 -155424.1610 298.9194 -58.4608 -27.5421 562421.8088 -7.7508 -7.7099 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 225000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 225000 WRITING COORDINATES TO RESTART FILE AT STEP 225000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 225000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 226000 37.5747 158.825 4.02284 158.824 -58.4407 -63.6617 4.02232 -63.6603 -221.852 GPRESSURE: 226000 95.065 158.988 -24.639 209.347 -12.732 -179.646 44.4235 -164.345 -228.427 PRESSAVG: 226000 -17.0431 16.2445 3.86738 16.2444 0.812556 17.5068 3.86738 17.5068 -1.69327 GPRESSAVG: 226000 -17.0344 15.9901 3.73043 16.2415 0.911098 17.49 4.1318 17.316 -2.09277 TIMING: 226000 CPU: 589.024, 0.00262548/step Wall: 589.024, 0.00262548/step, 7.12819 hours remaining, 205.582031 MB of memory in use. ENERGY: 226000 590.2660 1770.9372 1722.4463 96.6355 -211958.1064 18047.2717 0.0000 0.0000 34349.5020 -155381.0478 297.8967 -189730.5498 -155290.5338 298.6036 -80.9060 -48.6981 561068.7955 -5.9746 -6.0720 PRESSURE: 227000 -205.834 -92.3848 28.0888 -92.3843 84.9644 -91.7161 28.088 -91.7166 -30.7755 GPRESSURE: 227000 -136.264 -41.7617 32.3122 -151.182 146.196 -107.27 10.4271 -49.9763 -50.2617 PRESSAVG: 227000 -32.3718 -13.159 -1.98944 -13.159 3.66077 9.12138 -1.98941 9.12136 39.9449 GPRESSAVG: 227000 -32.1477 -13.444 -2.20023 -13.063 3.40828 9.52235 -2.00173 9.19504 40.0747 TIMING: 227000 CPU: 591.62, 0.00259611/step Wall: 591.62, 0.00259611/step, 7.04771 hours remaining, 205.582031 MB of memory in use. ENERGY: 227000 577.8090 1759.7699 1738.3512 95.8722 -211679.2448 17984.3493 0.0000 0.0000 34405.5733 -155117.5198 298.3830 -189523.0931 -155019.7002 299.8128 -50.5485 -13.4433 562399.9222 3.7446 3.7784 PRESSURE: 228000 132.62 94.2687 -91.2311 94.2682 -83.2172 -139.948 -91.2311 -139.946 198.676 GPRESSURE: 228000 113.357 264.276 -50.7764 -14.2034 7.81528 -179.688 14.1456 -113.503 221.306 PRESSAVG: 228000 3.39024 3.20844 6.67622 3.20841 -28.9353 -36.4782 6.67619 -36.4782 19.2361 GPRESSAVG: 228000 3.31098 3.22126 6.68169 3.37886 -28.6999 -37.1156 6.60685 -35.839 19.1193 TIMING: 228000 CPU: 594.204, 0.00258409/step Wall: 594.204, 0.00258409/step, 7.01438 hours remaining, 205.582031 MB of memory in use. ENERGY: 228000 584.8949 1799.5904 1755.8544 99.4577 -212407.6354 18381.6476 0.0000 0.0000 34507.3615 -155278.8289 299.2657 -189786.1904 -155189.2051 299.7786 82.6927 114.1595 561141.4194 -2.1030 -2.0899 LDB: ============= START OF LOAD BALANCING ============== 598.132 LDB: ============== END OF LOAD BALANCING =============== 598.132 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 598.133 LDB: ============= START OF LOAD BALANCING ============== 598.395 LDB: Largest compute 5841 load 0.025121 is 21.0% of average load 0.119529 LDB: Average compute 0.001335 is 1.1% of average load 0.119529 LDB: TIME 598.398 LOAD: AVG 0.119529 MAX 0.173202 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.629 MB LDB: TIME 598.398 LOAD: AVG 0.119529 MAX 0.173202 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.633 MB LDB: TIME 598.399 LOAD: AVG 0.119529 MAX 0.173202 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.633 MB LDB: ============== END OF LOAD BALANCING =============== 598.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 598.405 PRESSURE: 229000 -70.0099 67.8197 -43.8214 67.8198 -203.652 183.921 -43.822 183.921 -22.0092 GPRESSURE: 229000 -21.6554 75.5234 -33.5961 64.6552 -162.952 204.197 -13.1229 180.712 -15.5194 PRESSAVG: 229000 -15.3339 -14.142 21.2032 -14.142 9.50565 -40.4364 21.2032 -40.4364 12.9845 GPRESSAVG: 229000 -15.6017 -14.2791 20.9774 -13.8973 9.58883 -39.9238 21.299 -40.7019 13.2043 TIMING: 229000 CPU: 596.805, 0.002601/step Wall: 596.805, 0.002601/step, 7.05956 hours remaining, 206.082031 MB of memory in use. ENERGY: 229000 611.3472 1769.3577 1728.4221 98.3959 -212260.6730 18042.2863 0.0000 0.0000 34699.2528 -155311.6109 300.9299 -190010.8637 -155213.0504 299.3895 -98.5569 -66.7089 562070.8362 2.3854 2.3971 PRESSURE: 230000 -23.0781 -21.0244 104.476 -21.0239 -165.995 -52.318 104.475 -52.3182 -28.5207 GPRESSURE: 230000 63.9969 30.7354 90.4756 -59.2625 -145.889 -52.8359 125.356 -40.0738 -28.2035 PRESSAVG: 230000 -1.07458 2.98702 -21.9063 2.98701 4.75839 -12.2724 -21.9062 -12.2724 0.0936935 GPRESSAVG: 230000 -0.710909 3.04171 -21.6578 3.08107 4.59457 -12.7281 -21.8439 -12.5182 0.0303938 TIMING: 230000 CPU: 599.395, 0.00258996/step Wall: 599.395, 0.00258996/step, 7.02885 hours remaining, 206.285156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 230000 611.2387 1804.2513 1717.5455 100.8476 -212801.0835 18366.5203 0.0000 0.0000 34782.3948 -155418.2853 301.6510 -190200.6801 -155322.9816 299.0862 -72.5313 -36.6985 563139.0873 1.2592 1.3047 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 230000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 230000 WRITING COORDINATES TO RESTART FILE AT STEP 230000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 230000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 231000 64.779 48.4541 40.9962 48.4536 -242.719 89.9058 40.9965 89.9054 91.4025 GPRESSURE: 231000 14.0716 11.5966 84.1374 88.2153 -165.107 88.0458 36.7307 70.0963 160.414 PRESSAVG: 231000 -0.759312 37.8502 -17.7804 37.8502 -12.8929 9.91566 -17.7804 9.91567 19.793 GPRESSAVG: 231000 -0.910643 38.3516 -17.8801 37.3365 -13.0921 9.82359 -18.0724 9.83328 19.92 TIMING: 231000 CPU: 601.994, 0.0025988/step Wall: 601.994, 0.0025988/step, 7.05212 hours remaining, 206.285156 MB of memory in use. ENERGY: 231000 609.2537 1755.7574 1733.3456 109.3093 -212322.9453 18234.8814 0.0000 0.0000 34578.7551 -155301.6428 299.8849 -189880.3979 -155206.5815 299.5306 -28.8459 3.1263 561481.4645 2.0469 1.9724 PRESSURE: 232000 224.5 124.044 43.0309 124.044 -69.8194 14.8496 43.0294 14.8497 28.7064 GPRESSURE: 232000 262.925 158.132 110.929 106.485 -47.9029 -0.973751 -25.7964 -81.3725 70.2447 PRESSAVG: 232000 -0.266583 -9.672 15.9828 -9.67202 -22.9266 -11.6482 15.9828 -11.6482 22.8325 GPRESSAVG: 232000 -0.412479 -9.94858 16.0642 -9.34798 -22.617 -11.8788 16.1023 -11.5723 22.7252 TIMING: 232000 CPU: 604.574, 0.00257975/step Wall: 604.574, 0.00257975/step, 6.99971 hours remaining, 206.285156 MB of memory in use. ENERGY: 232000 591.8583 1768.9711 1712.1022 93.9344 -212577.9775 18473.6939 0.0000 0.0000 34472.0972 -155465.3204 298.9599 -189937.4176 -155373.0109 298.8727 61.1291 95.0889 562407.7831 -0.1202 -0.1014 LDB: ============= START OF LOAD BALANCING ============== 608.502 LDB: ============== END OF LOAD BALANCING =============== 608.502 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 608.504 LDB: ============= START OF LOAD BALANCING ============== 608.762 LDB: Largest compute 5841 load 0.024487 is 20.5% of average load 0.119468 LDB: Average compute 0.001335 is 1.1% of average load 0.119468 LDB: TIME 608.765 LOAD: AVG 0.119468 MAX 0.166339 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.758 MB LDB: TIME 608.766 LOAD: AVG 0.119468 MAX 0.166339 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.961 MB LDB: TIME 608.766 LOAD: AVG 0.119468 MAX 0.166339 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.961 MB LDB: ============== END OF LOAD BALANCING =============== 608.768 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 608.772 PRESSURE: 233000 99.0535 42.099 57.7262 42.099 -79.0488 -80.5045 57.7261 -80.504 108.575 GPRESSURE: 233000 56.2626 55.6699 -72.065 11.7242 41.9458 -119.22 155.322 -58.9429 128.493 PRESSAVG: 233000 2.07386 12.6175 16.4204 12.6176 11.2633 28.245 16.4204 28.245 -20.6759 GPRESSAVG: 233000 1.87892 12.963 16.5011 12.1946 11.3693 27.9189 16.8045 28.4196 -20.7336 TIMING: 233000 CPU: 607.171, 0.00259689/step Wall: 607.171, 0.00259689/step, 7.04552 hours remaining, 206.273438 MB of memory in use. ENERGY: 233000 607.0818 1770.0134 1739.5197 113.9470 -212328.7450 18285.1736 0.0000 0.0000 34360.1033 -155452.9063 297.9886 -189813.0096 -155368.4960 299.0966 42.8601 75.5670 562190.1325 -2.4463 -2.4951 PRESSURE: 234000 183.644 5.48685 -0.195104 5.48745 -151.395 8.29437 -0.194911 8.29452 164.812 GPRESSURE: 234000 237.26 8.53504 -50.6065 16.8215 -127.383 -108.108 97.1989 43.7303 180.194 PRESSAVG: 234000 -3.88907 -2.62131 1.84618 -2.62133 -6.48435 5.89281 1.84617 5.89281 5.54142 GPRESSAVG: 234000 -3.47996 -3.12404 1.4466 -1.89317 -7.1017 5.84965 2.11426 6.07365 5.61628 TIMING: 234000 CPU: 609.76, 0.00258891/step Wall: 609.76, 0.00258891/step, 7.02315 hours remaining, 206.476562 MB of memory in use. ENERGY: 234000 570.8830 1820.7005 1746.3070 103.2548 -212289.7692 18266.2466 0.0000 0.0000 34600.7737 -155181.6035 300.0759 -189782.3772 -155083.0118 299.2427 65.6872 96.6904 561752.4111 -1.6107 -1.6551 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 235000 WRITING COORDINATES TO RESTART FILE AT STEP 235000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 235000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 235000 -207.669 -105.725 166.377 -105.726 3.94221 18.2807 166.377 18.2822 7.86451 GPRESSURE: 235000 -130.456 -146.412 165.08 -167.593 11.5805 58.678 120.676 -30.5378 20.5316 PRESSAVG: 235000 6.05127 -3.2237 -11.262 -3.2237 -25.822 23.4296 -11.262 23.4297 -5.78889 GPRESSAVG: 235000 5.83736 -2.83469 -10.838 -3.96445 -25.5826 24.0072 -11.3122 23.1068 -5.91335 TIMING: 235000 CPU: 612.414, 0.00265423/step Wall: 612.414, 0.00265423/step, 7.19959 hours remaining, 206.601562 MB of memory in use. ENERGY: 235000 608.9238 1804.2193 1732.9582 97.7286 -212500.3968 18118.5431 0.0000 0.0000 34608.4535 -155529.5703 300.1425 -190138.0238 -155436.1451 299.8113 -65.2874 -32.7811 560863.6438 -8.5199 -8.5529 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 235000 PRESSURE: 236000 -387.124 6.41971 -6.15372 6.42035 5.05147 -31.9663 -6.15377 -31.9673 58.2336 GPRESSURE: 236000 -350.63 -11.3386 -7.35284 50.5534 72.8254 28.0204 -20.4452 5.86523 69.7733 PRESSAVG: 236000 -36.2354 24.8502 -14.4621 24.8502 12.0045 28.9033 -14.4621 28.9032 31.0524 GPRESSAVG: 236000 -36.0564 24.4414 -14.5349 25.4245 11.9796 28.6887 -14.7165 29.0179 30.9289 TIMING: 236000 CPU: 614.999, 0.00258511/step Wall: 614.999, 0.00258511/step, 7.01139 hours remaining, 206.601562 MB of memory in use. ENERGY: 236000 617.6369 1809.8760 1704.1248 98.5312 -212480.8059 18112.0110 0.0000 0.0000 34243.3103 -155895.3157 296.9757 -190138.6260 -155801.5714 298.5988 -107.9462 -69.3439 561483.4235 2.2738 2.2840 LDB: ============= START OF LOAD BALANCING ============== 618.927 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 618.928 LDB: =============== DONE WITH MIGRATION ================ 618.929 LDB: ============= START OF LOAD BALANCING ============== 619.189 LDB: Largest compute 5841 load 0.025447 is 21.3% of average load 0.119504 LDB: Average compute 0.001338 is 1.1% of average load 0.119504 LDB: TIME 619.193 LOAD: AVG 0.119504 MAX 0.169511 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.887 MB LDB: TIME 619.193 LOAD: AVG 0.119504 MAX 0.169511 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.887 MB LDB: TIME 619.193 LOAD: AVG 0.119504 MAX 0.169511 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.887 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 619.195 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 619.2 PRESSURE: 237000 -207.355 214.302 -58.4782 214.304 143.131 -16.4524 -58.4782 -16.4562 146.222 GPRESSURE: 237000 -77.8077 200.3 -82.4087 190.043 121.531 -109.453 -53.1785 10.9661 148.313 PRESSAVG: 237000 -23.1577 15.1048 -13.4244 15.1048 13.811 6.96535 -13.4244 6.96534 8.51513 GPRESSAVG: 237000 -23.5408 15.4094 -13.6264 14.9847 14.2395 6.77413 -13.6665 7.27804 8.55775 TIMING: 237000 CPU: 617.598, 0.00259916/step Wall: 617.598, 0.00259916/step, 7.04879 hours remaining, 206.140625 MB of memory in use. ENERGY: 237000 558.3015 1824.8182 1744.6422 104.6061 -212383.7912 18279.3647 0.0000 0.0000 34226.1284 -155645.9301 296.8267 -189872.0585 -155552.9951 298.2251 27.3324 64.0121 561792.7658 -0.2772 -0.2479 PRESSURE: 238000 -99.8753 110.251 -269.191 110.251 93.1567 -21.6981 -269.19 -21.6974 56.0043 GPRESSURE: 238000 -73.9656 142.713 -304.657 91.2154 181.649 13.6876 -205.203 -20.2518 36.435 PRESSAVG: 238000 15.9382 -19.7763 -10.2273 -19.7764 -4.43248 13.8059 -10.2273 13.8058 2.14717 GPRESSAVG: 238000 16.3526 -19.2365 -10.0974 -19.8644 -4.76821 14.3743 -10.1434 13.0592 2.1363 TIMING: 238000 CPU: 620.177, 0.00257943/step Wall: 620.177, 0.00257943/step, 6.99456 hours remaining, 206.343750 MB of memory in use. ENERGY: 238000 604.9129 1797.1644 1752.3582 104.6896 -212752.1559 18360.7887 0.0000 0.0000 34300.5434 -155831.6987 297.4721 -190132.2421 -155743.1099 297.5817 16.4286 48.0395 561052.1102 4.5510 4.5736 PRESSURE: 239000 291.427 -64.5757 -20.7851 -64.5761 274.241 23.6962 -20.7859 23.6963 -76.6251 GPRESSURE: 239000 320.881 -74.8513 5.47402 -106.589 317.717 81.7388 -121.575 76.9807 -59.2856 PRESSAVG: 239000 -19.8339 5.39777 -22.3915 5.39774 9.02469 28.4523 -22.3915 28.4523 -2.01359 GPRESSAVG: 239000 -20.1487 5.27576 -22.1098 5.44806 8.97784 27.8386 -22.5306 28.6234 -1.79066 TIMING: 239000 CPU: 622.77, 0.00259264/step Wall: 622.77, 0.00259264/step, 7.02967 hours remaining, 206.343750 MB of memory in use. ENERGY: 239000 612.7385 1793.8407 1685.9633 98.1726 -212972.0344 18573.3769 0.0000 0.0000 34343.9212 -155864.0213 297.8483 -190207.9425 -155775.2198 297.9587 163.0142 193.1041 560907.0410 -4.2743 -4.3205 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 240000 WRITING COORDINATES TO RESTART FILE AT STEP 240000 FINISHED WRITING RESTART COORDINATES PRESSURE: 240000 14.8801 81.7137 61.1117 81.713 231.771 -12.1199 61.1123 -12.1201 61.9434 GPRESSURE: 240000 74.5296 76.5008 -26.3807 137.971 239.539 28.1822 109.652 -72.1456 91.8934 PRESSAVG: 240000 -5.13115 -28.926 -2.34633 -28.926 25.8225 -21.0455 -2.34634 -21.0455 -27.9345 GPRESSAVG: 240000 -5.1695 -29.1236 -2.90106 -28.7432 26.2154 -20.9659 -1.97516 -21.4082 -28.04 TIMING: 240000 CPU: 625.393, 0.00262311/step Wall: 625.393, 0.00262311/step, 7.11155 hours remaining, 206.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 240000 628.6669 1791.8773 1730.1355 100.1273 -212711.8806 18399.7629 0.0000 0.0000 34477.9782 -155583.3325 299.0109 -190061.3108 -155490.7209 298.5889 102.8648 135.3206 561175.1955 -2.4144 -2.3314 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 240000 WRITING VELOCITIES TO RESTART FILE AT STEP 240000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 629.329 LDB: ============== END OF LOAD BALANCING =============== 629.329 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 629.331 LDB: ============= START OF LOAD BALANCING ============== 629.591 LDB: Largest compute 5841 load 0.024503 is 20.5% of average load 0.119363 LDB: Average compute 0.001340 is 1.1% of average load 0.119363 LDB: TIME 629.595 LOAD: AVG 0.119363 MAX 0.167662 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.598 MB LDB: TIME 629.595 LOAD: AVG 0.119363 MAX 0.167662 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.598 MB LDB: TIME 629.595 LOAD: AVG 0.119363 MAX 0.167662 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.598 MB LDB: ============== END OF LOAD BALANCING =============== 629.597 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 629.602 PRESSURE: 241000 -55.9953 -80.8709 -144.761 -80.8713 -305.217 -29.0839 -144.76 -29.083 146.138 GPRESSURE: 241000 -54.0459 -58.8662 -192.305 -71.2541 -219.79 13.2844 -131.562 -63.0961 153.636 PRESSAVG: 241000 23.1433 -17.7625 -6.59164 -17.7625 -34.1455 4.12584 -6.59162 4.12585 5.16092 GPRESSAVG: 241000 23.1735 -17.4298 -6.03904 -18.1607 -34.2865 3.82456 -7.09523 4.63568 5.22674 TIMING: 241000 CPU: 628.003, 0.00260994/step Wall: 628.003, 0.00260994/step, 7.07512 hours remaining, 205.109375 MB of memory in use. ENERGY: 241000 580.9531 1821.1814 1720.8004 98.1387 -212540.6059 18189.5100 0.0000 0.0000 34333.7491 -155796.2732 297.7601 -190130.0223 -155704.6729 297.6449 -71.6917 -40.0668 561912.8240 -1.9471 -1.9621 PRESSURE: 242000 179.064 20.2244 22.9487 20.2239 185.264 -149.055 22.9481 -149.053 30.0269 GPRESSURE: 242000 245.679 75.8068 37.1529 -27.3995 146.748 -170.324 -28.7993 -126.463 99.7558 PRESSAVG: 242000 -20.69 25.3121 1.67937 25.3121 -30.0509 10.0448 1.67937 10.0448 47.0364 GPRESSAVG: 242000 -20.5272 24.913 1.75782 25.7903 -30.1458 10.1379 1.9176 9.87427 47.0302 TIMING: 242000 CPU: 630.591, 0.00258822/step Wall: 630.591, 0.00258822/step, 7.01551 hours remaining, 205.109375 MB of memory in use. ENERGY: 242000 613.6433 1774.6486 1722.1959 93.7808 -213099.8312 18566.7522 0.0000 0.0000 34477.1899 -155851.6204 299.0041 -190328.8104 -155757.4532 297.9245 131.4518 164.0610 560547.2956 -1.2348 -1.2143 PRESSURE: 243000 -44.803 18.3182 -67.5429 18.3184 -115.904 -103.733 -67.5424 -103.732 11.4903 GPRESSURE: 243000 -73.3094 -34.5177 -83.6847 42.899 -46.5198 -102.099 -156.262 -110.485 63.3286 PRESSAVG: 243000 -5.90013 -8.19974 35.7402 -8.19971 -19.7516 -8.93435 35.7402 -8.93432 16.1223 GPRESSAVG: 243000 -5.83155 -8.69278 35.2848 -8.48644 -19.6213 -8.81654 35.741 -8.62094 15.8975 TIMING: 243000 CPU: 633.18, 0.00258854/step Wall: 633.18, 0.00258854/step, 7.01567 hours remaining, 205.109375 MB of memory in use. ENERGY: 243000 607.1502 1774.5842 1722.9887 112.2592 -212502.5723 18279.8242 0.0000 0.0000 34445.4458 -155560.3200 298.7288 -190005.7658 -155470.9325 298.0741 -49.7389 -18.8335 561874.7884 -3.1765 -3.1851 PRESSURE: 244000 -86.976 131.193 33.5203 131.194 -25.5266 -198.077 33.5199 -198.077 302.071 GPRESSURE: 244000 -35.285 124.655 87.147 172.101 14.004 -209.192 16.6424 -183.014 304.535 PRESSAVG: 244000 9.29763 2.72274 6.1451 2.72277 -3.89607 6.80857 6.14514 6.80858 6.06586 GPRESSAVG: 244000 9.52372 2.79995 6.06989 2.85681 -3.91741 6.55788 6.12352 6.87764 5.79463 TIMING: 244000 CPU: 635.764, 0.0025842/step Wall: 635.764, 0.0025842/step, 7.00319 hours remaining, 205.109375 MB of memory in use. ENERGY: 244000 624.1156 1791.3336 1712.4978 95.9788 -212452.4107 18519.9376 0.0000 0.0000 34312.2764 -155396.2709 297.5739 -189708.5473 -155299.4821 298.8030 63.1893 94.4178 562404.4208 3.8225 3.8003 LDB: ============= START OF LOAD BALANCING ============== 639.696 LDB: ============== END OF LOAD BALANCING =============== 639.696 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 639.697 LDB: ============= START OF LOAD BALANCING ============== 639.958 LDB: Largest compute 5841 load 0.027095 is 22.7% of average load 0.119404 LDB: Average compute 0.001349 is 1.1% of average load 0.119404 LDB: TIME 639.961 LOAD: AVG 0.119404 MAX 0.168517 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.332 MB LDB: TIME 639.962 LOAD: AVG 0.119404 MAX 0.168517 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.406 MB LDB: TIME 639.962 LOAD: AVG 0.119404 MAX 0.168517 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.406 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 639.964 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 639.968 PRESSURE: 245000 -94.1764 28.0369 -149.94 28.0369 5.93003 -72.5191 -149.94 -72.5189 -132.277 GPRESSURE: 245000 -38.4934 36.4104 -92.0064 72.3942 -5.12668 -53.1343 -128.165 12.9722 -84.5778 PRESSAVG: 245000 4.77174 -17.5298 -21.4789 -17.5298 -12.2131 -11.7494 -21.479 -11.7494 14.4257 GPRESSAVG: 245000 4.61899 -16.9242 -21.0466 -17.8249 -11.8245 -11.2439 -21.1954 -11.6312 14.4483 TIMING: 245000 CPU: 638.374, 0.00260947/step Wall: 638.374, 0.00260947/step, 7.07094 hours remaining, 207.171875 MB of memory in use. ENERGY: 245000 639.2932 1772.2989 1717.7567 101.0879 -212634.9932 18269.6036 0.0000 0.0000 34417.3183 -155717.6347 298.4848 -190134.9530 -155622.2938 298.9150 -73.5079 -42.7326 560255.9074 2.3281 2.4143 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 245000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 245000 WRITING COORDINATES TO RESTART FILE AT STEP 245000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 245000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 246000 -206.65 102.294 114.7 102.294 263.065 9.91398 114.699 9.9153 22.5731 GPRESSURE: 246000 -117.331 43.5037 134.076 42.6986 289.046 -61.6367 104.097 3.59351 -1.57796 PRESSAVG: 246000 -37.1169 -26.1084 1.61895 -26.1085 64.1119 -6.88393 1.61896 -6.884 -15.3804 GPRESSAVG: 246000 -36.8812 -26.3135 1.40994 -26.4177 63.7981 -7.37055 1.78423 -7.03084 -15.4648 TIMING: 246000 CPU: 640.985, 0.0026115/step Wall: 640.985, 0.0026115/step, 7.07572 hours remaining, 207.433594 MB of memory in use. ENERGY: 246000 609.0417 1829.8448 1726.2278 99.5560 -212848.8540 18338.6103 0.0000 0.0000 34599.4057 -155646.1676 300.0640 -190245.5733 -155553.2181 298.4103 26.3293 56.7123 560497.8362 3.8715 3.8174 PRESSURE: 247000 -227.602 -82.895 -44.7135 -82.8953 153.362 -60.7869 -44.713 -60.7871 132.466 GPRESSURE: 247000 -188.108 -109.677 -11.3377 -47.2047 177.235 -65.4287 -26.7375 -107.052 154.16 PRESSAVG: 247000 19.2697 9.49514 0.807417 9.49516 -33.4173 16.6561 0.807384 16.6561 16.4679 GPRESSAVG: 247000 19.2662 9.92121 0.748338 9.24967 -33.4621 16.8998 0.801596 16.7551 16.4471 TIMING: 247000 CPU: 643.576, 0.0025905/step Wall: 643.576, 0.0025905/step, 7.01809 hours remaining, 207.433594 MB of memory in use. ENERGY: 247000 594.8736 1823.1331 1710.7187 103.9209 -212402.3110 18262.6504 0.0000 0.0000 34586.0522 -155320.9621 299.9482 -189907.0143 -155223.2903 299.3967 19.4088 47.7624 560264.0118 0.7734 0.7504 PRESSURE: 248000 17.9539 80.5693 -80.7885 80.5689 196.427 79.0118 -80.7885 79.0122 -216.784 GPRESSURE: 248000 46.3964 75.2557 -72.6712 65.6933 204.447 134.263 0.0253672 93.9124 -164.676 PRESSAVG: 248000 21.9399 1.39935 30.3175 1.39936 6.95141 -1.54995 30.3175 -1.55 -13.1015 GPRESSAVG: 248000 21.64 1.48368 30.2353 1.43916 7.25317 -1.63253 30.2582 -1.27915 -13.1759 TIMING: 248000 CPU: 646.163, 0.00258786/step Wall: 646.163, 0.00258786/step, 7.01021 hours remaining, 207.433594 MB of memory in use. ENERGY: 248000 607.9593 1798.7292 1719.0947 97.4931 -212616.8960 18382.4703 0.0000 0.0000 34533.2044 -155477.9452 299.4899 -190011.1496 -155383.7251 299.4642 -0.8008 28.7224 562501.6669 5.2633 5.2391 LDB: ============= START OF LOAD BALANCING ============== 650.097 LDB: ============== END OF LOAD BALANCING =============== 650.097 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 650.099 LDB: ============= START OF LOAD BALANCING ============== 650.358 LDB: Largest compute 5841 load 0.025171 is 21.1% of average load 0.119399 LDB: Average compute 0.001352 is 1.1% of average load 0.119399 LDB: TIME 650.362 LOAD: AVG 0.119399 MAX 0.171713 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.445 MB LDB: TIME 650.362 LOAD: AVG 0.119399 MAX 0.171713 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.445 MB LDB: TIME 650.362 LOAD: AVG 0.119399 MAX 0.171713 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.445 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 650.364 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 650.368 PRESSURE: 249000 182.129 -48.5432 -100.692 -48.5426 107.593 9.3345 -100.691 9.33515 13.7923 GPRESSURE: 249000 195.836 -69.4716 -156.809 -113.617 116.295 36.1857 -101.441 -42.4544 64.5355 PRESSAVG: 249000 0.722604 -5.20174 -17.4371 -5.20175 -9.90952 16.2763 -17.4371 16.2763 25.8404 GPRESSAVG: 249000 0.753916 -5.47181 -17.3181 -4.99029 -10.0191 16.6665 -17.3616 16.5421 26.0893 TIMING: 249000 CPU: 648.769, 0.00260539/step Wall: 648.769, 0.00260539/step, 7.05699 hours remaining, 205.445312 MB of memory in use. ENERGY: 249000 627.1276 1842.1985 1723.0655 113.8529 -212291.9413 18274.4541 0.0000 0.0000 34560.4961 -155150.7466 299.7265 -189711.2427 -155060.7596 299.8148 101.1714 125.5556 560273.7887 5.5512 5.6081 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 250000 WRITING COORDINATES TO RESTART FILE AT STEP 250000 FINISHED WRITING RESTART COORDINATES PRESSURE: 250000 241.426 53.2128 84.9954 53.2126 -13.7179 -34.711 84.9952 -34.7112 205.111 GPRESSURE: 250000 240.106 -14.4381 104.957 57.9984 57.7826 53.7272 108.106 -55.8207 234.727 PRESSAVG: 250000 19.73 -29.6959 -3.73408 -29.6958 -44.4431 -17.319 -3.73405 -17.319 35.6088 GPRESSAVG: 250000 20.0779 -30.2519 -3.84793 -29.4491 -44.286 -17.277 -3.83342 -17.0198 35.3369 TIMING: 250000 CPU: 651.462, 0.00269264/step Wall: 651.462, 0.00269264/step, 7.29258 hours remaining, 205.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 250000 574.7314 1790.6209 1706.0649 105.6592 -212365.5644 18242.1994 0.0000 0.0000 34660.7484 -155285.5402 300.5960 -189946.2886 -155194.9963 299.0254 144.2729 177.5383 560241.3216 3.6319 3.7096 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 250000 WRITING VELOCITIES TO RESTART FILE AT STEP 250000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 251000 -18.6485 -99.3272 -40.7643 -99.327 77.7332 -97.8536 -40.7635 -97.8531 88.1563 GPRESSURE: 251000 74.3891 -166.111 -26.5188 -146.299 75.7101 -40.6289 -98.3444 -96.8708 103.521 PRESSAVG: 251000 13.7119 16.1741 -4.56095 16.1741 -10.6971 -28.7592 -4.56091 -28.7592 7.06612 GPRESSAVG: 251000 13.7797 16.2755 -4.57263 16.2723 -10.559 -29.3392 -4.75356 -29.3615 6.99673 TIMING: 251000 CPU: 654.066, 0.00260409/step Wall: 654.066, 0.00260409/step, 7.05202 hours remaining, 205.511719 MB of memory in use. ENERGY: 251000 554.3510 1784.1087 1709.2915 102.6035 -212309.1430 18344.2508 0.0000 0.0000 34657.6845 -155156.8531 300.5694 -189814.5376 -155072.0400 299.7809 49.0804 84.5402 560794.6936 3.3603 3.4058 PRESSURE: 252000 -49.2775 -19.4052 117.969 -19.4052 39.8101 91.1658 117.97 91.1662 191.175 GPRESSURE: 252000 42.2177 -110.955 72.1331 -75.9104 73.6192 77.1126 115.492 164.69 164.74 PRESSAVG: 252000 21.8132 -2.63609 -10.4468 -2.63613 20.8162 -8.67068 -10.4467 -8.67071 -23.8408 GPRESSAVG: 252000 21.936 -2.76076 -10.3012 -2.45511 20.9432 -8.1448 -10.1196 -8.62563 -23.8712 TIMING: 252000 CPU: 656.653, 0.0025874/step Wall: 656.653, 0.0025874/step, 7.0061 hours remaining, 205.511719 MB of memory in use. ENERGY: 252000 595.6343 1786.6134 1720.2244 97.2080 -212227.4994 18260.9480 0.0000 0.0000 34358.6024 -155408.2689 297.9756 -189766.8712 -155315.8443 299.0999 60.5693 93.5258 562814.0155 6.2628 6.3360 LDB: ============= START OF LOAD BALANCING ============== 660.585 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 660.585 LDB: =============== DONE WITH MIGRATION ================ 660.587 LDB: ============= START OF LOAD BALANCING ============== 660.847 LDB: Largest compute 5841 load 0.025127 is 21.0% of average load 0.119382 LDB: Average compute 0.001349 is 1.1% of average load 0.119382 LDB: TIME 660.851 LOAD: AVG 0.119382 MAX 0.169388 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.926 MB LDB: TIME 660.851 LOAD: AVG 0.119382 MAX 0.169388 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.926 MB LDB: TIME 660.851 LOAD: AVG 0.119382 MAX 0.169388 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.926 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 660.853 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 660.857 PRESSURE: 253000 -211.397 143.716 95.4733 143.715 -128.796 75.6661 95.4724 75.6662 -62.5438 GPRESSURE: 253000 -162.408 172.765 51.8709 137.148 -99.82 139.173 133.279 5.97228 -48.4801 PRESSAVG: 253000 -32.7736 -10.4221 -14.2497 -10.4221 4.70598 -25.1785 -14.2497 -25.1785 38.5066 GPRESSAVG: 253000 -32.9504 -9.87154 -14.45 -10.0094 4.80296 -25.6475 -14.3131 -24.9292 38.6264 TIMING: 253000 CPU: 659.26, 0.00260748/step Wall: 659.26, 0.00260748/step, 7.05975 hours remaining, 205.320312 MB of memory in use. ENERGY: 253000 617.7441 1804.8354 1703.3180 116.4357 -212471.0709 18353.2212 0.0000 0.0000 34541.4030 -155334.1136 299.5610 -189875.5165 -155235.6784 299.3318 -134.2456 -103.5694 562228.3647 3.4796 3.4930 PRESSURE: 254000 -370.037 -90.3917 137.606 -90.3921 -190.227 76.4986 137.607 76.497 -65.4107 GPRESSURE: 254000 -281.913 -105.138 82.4142 -111.412 -230.715 -1.99519 232.275 107.682 -17.5999 PRESSAVG: 254000 1.82935 -28.7325 -32.577 -28.7325 5.97737 -13.4258 -32.577 -13.4259 14.9036 GPRESSAVG: 254000 1.76448 -29.0726 -32.499 -28.8218 6.03989 -13.1251 -32.6764 -13.5169 14.9816 TIMING: 254000 CPU: 661.856, 0.00259578/step Wall: 661.856, 0.00259578/step, 7.02735 hours remaining, 205.320312 MB of memory in use. ENERGY: 254000 600.6700 1783.7006 1731.7872 102.2199 -211821.1762 17978.1138 0.0000 0.0000 34414.6034 -155210.0812 298.4613 -189624.6846 -155114.8621 299.8840 -208.5582 -176.7425 563795.9334 7.5701 7.5953 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 255000 WRITING COORDINATES TO RESTART FILE AT STEP 255000 FINISHED WRITING RESTART COORDINATES PRESSURE: 255000 215.48 102.008 -117.54 102.008 47.7949 103.09 -117.54 103.089 176.065 GPRESSURE: 255000 272.682 20.2778 -133.1 100.981 88.4081 56.6272 -182.208 100.814 175.283 PRESSAVG: 255000 27.7129 -10.2883 -19.5997 -10.2883 3.12259 0.949809 -19.5998 0.949851 -35.6353 GPRESSAVG: 255000 27.6348 -10.502 -19.8256 -10.3361 3.00511 0.933028 -19.5041 0.794788 -35.4996 TIMING: 255000 CPU: 664.482, 0.00262529/step Wall: 664.482, 0.00262529/step, 7.1065 hours remaining, 205.636719 MB of memory in use. ENERGY: 255000 641.5393 1855.3384 1720.1915 117.9612 -212335.3739 18321.8267 0.0000 0.0000 34335.0314 -155343.4854 297.7712 -189678.5169 -155252.9743 299.3115 146.4465 178.7910 560999.8743 -1.6000 -1.6199 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 255000 WRITING VELOCITIES TO RESTART FILE AT STEP 255000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 256000 -114.411 0.92335 -86.6982 0.924072 -102.392 266.529 -86.6987 266.53 42.951 GPRESSURE: 256000 -3.7848 -7.27229 3.0559 -78.677 -53.2699 291.569 -60.6305 156.036 -11.5698 PRESSAVG: 256000 -2.27893 24.8645 -14.8788 24.8645 -11.6897 39.2477 -14.8788 39.2477 9.3186 GPRESSAVG: 256000 -2.07647 24.9874 -14.7553 24.592 -11.6753 39.4076 -14.9827 39.774 9.21574 TIMING: 256000 CPU: 667.083, 0.00260097/step Wall: 667.083, 0.00260097/step, 7.03996 hours remaining, 205.636719 MB of memory in use. ENERGY: 256000 637.0202 1798.7455 1745.5384 110.4397 -211823.5646 18147.1775 0.0000 0.0000 34242.7165 -155141.9268 296.9706 -189384.6433 -155052.6058 299.3268 -57.9507 -22.8748 564343.3370 -1.5500 -1.5120 LDB: ============= START OF LOAD BALANCING ============== 671.015 LDB: ============== END OF LOAD BALANCING =============== 671.015 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 671.017 LDB: ============= START OF LOAD BALANCING ============== 671.277 LDB: Largest compute 5841 load 0.026345 is 22.1% of average load 0.119361 LDB: Average compute 0.001346 is 1.1% of average load 0.119361 LDB: TIME 671.281 LOAD: AVG 0.119361 MAX 0.170751 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.578 MB LDB: TIME 671.281 LOAD: AVG 0.119361 MAX 0.170751 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.781 MB LDB: TIME 671.281 LOAD: AVG 0.119361 MAX 0.170751 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.781 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 671.283 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 671.287 PRESSURE: 257000 -206.82 186.371 -29.9882 186.371 295.143 -32.0809 -29.9885 -32.0819 -64.3368 GPRESSURE: 257000 -120.574 143.495 -63.575 139.679 285.96 -61.5593 -8.00038 -43.8675 -52.813 PRESSAVG: 257000 4.63417 -8.14228 -16.4696 -8.14226 16.6421 7.04258 -16.4696 7.04259 -19.7615 GPRESSAVG: 257000 4.47442 -8.07902 -16.4003 -7.97138 16.8861 7.25872 -16.3749 7.20725 -19.8488 TIMING: 257000 CPU: 669.691, 0.00260814/step Wall: 669.691, 0.00260814/step, 7.05864 hours remaining, 205.375000 MB of memory in use. ENERGY: 257000 610.6503 1780.0751 1733.4123 109.6370 -212244.6479 18228.8654 0.0000 0.0000 34532.8647 -155249.1432 299.4869 -189782.0078 -155156.2699 299.6046 7.9954 37.5245 560487.1609 0.5049 0.5039 PRESSURE: 258000 -252.871 170.666 124.566 170.664 -101.334 -48.5665 124.566 -48.5662 -103.413 GPRESSURE: 258000 -145.518 235.077 64.274 219.457 -93.881 -81.052 185.051 -46.355 -103.085 PRESSAVG: 258000 12.9188 -0.768323 -6.53759 -0.768292 6.18425 -5.98677 -6.53761 -5.98674 -13.7262 GPRESSAVG: 258000 12.9947 -1.06197 -6.48914 -0.497882 6.12544 -6.33771 -6.60765 -5.87663 -13.4769 TIMING: 258000 CPU: 672.286, 0.00259531/step Wall: 672.286, 0.00259531/step, 7.02319 hours remaining, 205.578125 MB of memory in use. ENERGY: 258000 587.9423 1728.8540 1721.3726 102.9138 -212073.0054 18094.5296 0.0000 0.0000 34424.0897 -155413.3035 298.5436 -189837.3931 -155317.8789 299.2376 -152.5392 -114.1612 562817.4122 1.7923 1.8811 PRESSURE: 259000 121.569 -25.3128 -86.3709 -25.311 -3.65486 61.1874 -86.3708 61.1884 -26.0907 GPRESSURE: 259000 135.154 33.3772 -129.836 5.75895 58.3917 32.5894 -17.9616 33.7428 -4.64458 PRESSAVG: 259000 -2.18678 31.7719 -15.4671 31.7719 2.11731 -24.1797 -15.4671 -24.1798 4.80981 GPRESSAVG: 259000 -2.48277 32.0061 -15.4644 31.6217 2.39284 -24.0516 -15.0282 -25.0016 5.24416 TIMING: 259000 CPU: 674.882, 0.00259592/step Wall: 674.882, 0.00259592/step, 7.02412 hours remaining, 205.578125 MB of memory in use. ENERGY: 259000 616.9432 1783.4304 1726.4799 98.4264 -212717.1610 18523.9189 0.0000 0.0000 34427.0593 -155540.9029 298.5693 -189967.9622 -155447.3882 298.3571 30.6078 62.9671 563455.5761 1.5801 1.7181 PRESSURE: 260000 -467.064 -57.4986 20.3072 -57.499 -125.483 36.9616 20.3052 36.9625 -392.759 GPRESSURE: 260000 -408.662 -11.1905 -17.3813 -80.9676 -101.347 -5.43589 -36.7618 99.4701 -386.907 PRESSAVG: 260000 -27.7552 4.19314 -0.813808 4.19315 30.1483 18.2464 -0.813816 18.2465 1.14246 GPRESSAVG: 260000 -27.7437 4.22991 -0.868733 4.28635 30.2244 18.1706 -1.43573 18.4782 1.05119 TIMING: 260000 CPU: 677.473, 0.00259142/step Wall: 677.473, 0.00259142/step, 7.01123 hours remaining, 205.578125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 260000 612.7260 1749.8638 1739.4552 97.0586 -211798.9390 17929.4702 0.0000 0.0000 34629.4927 -155040.8724 300.3249 -189670.3651 -154949.4458 299.4741 -328.4353 -298.9721 564277.2764 1.1785 1.1773 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 260000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 260000 WRITING COORDINATES TO RESTART FILE AT STEP 260000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 260000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 681.42 LDB: ============== END OF LOAD BALANCING =============== 681.42 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 681.421 LDB: ============= START OF LOAD BALANCING ============== 681.681 LDB: Largest compute 5841 load 0.025146 is 21.1% of average load 0.119408 LDB: Average compute 0.001345 is 1.1% of average load 0.119408 LDB: TIME 681.684 LOAD: AVG 0.119408 MAX 0.171098 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.41 MB LDB: TIME 681.685 LOAD: AVG 0.119408 MAX 0.171098 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.617 MB LDB: TIME 681.685 LOAD: AVG 0.119408 MAX 0.171098 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.617 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 681.686 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 681.691 PRESSURE: 261000 -148.198 -114.78 29.1899 -114.782 69.6775 29.0023 29.189 29.0028 157.795 GPRESSURE: 261000 -76.1721 -23.3413 15.3676 -75.3603 102.757 115.684 5.52926 -122.939 143.87 PRESSAVG: 261000 26.4067 28.5459 -5.43797 28.5459 -2.85814 -11.3845 -5.43796 -11.3844 -27.8838 GPRESSAVG: 261000 26.4963 28.3636 -5.36985 28.4677 -2.80885 -10.9733 -5.71564 -11.5427 -27.8299 TIMING: 261000 CPU: 680.092, 0.00261823/step Wall: 680.092, 0.00261823/step, 7.08304 hours remaining, 205.000000 MB of memory in use. ENERGY: 261000 595.5871 1777.5348 1736.6761 98.1904 -212140.9520 18534.9788 0.0000 0.0000 34405.0369 -154992.9479 298.3783 -189397.9848 -154897.9006 299.7820 26.4245 56.8183 564102.6247 -1.4451 -1.3808 PRESSURE: 262000 42.6203 -178.273 -21.859 -178.274 242.539 80.9358 -21.8582 80.9351 138.118 GPRESSURE: 262000 51.8045 -149.834 11.8652 -138.732 277.357 88.0029 -11.6482 46.3777 191.277 PRESSAVG: 262000 -4.36113 -14.6029 -6.98925 -14.6029 -16.2444 5.31282 -6.98926 5.31278 10.0864 GPRESSAVG: 262000 -4.13241 -14.8029 -7.52326 -14.6621 -16.1387 4.82152 -6.50214 5.41761 9.90731 TIMING: 262000 CPU: 682.685, 0.00259299/step Wall: 682.685, 0.00259299/step, 7.01404 hours remaining, 205.000000 MB of memory in use. ENERGY: 262000 583.8784 1791.8926 1721.5796 97.0015 -212135.4773 18378.4703 0.0000 0.0000 34666.5464 -154896.1085 300.6463 -189562.6548 -154806.7474 300.3120 141.0924 173.4796 562435.4503 -3.5063 -3.4546 PRESSURE: 263000 25.7549 266.631 25.3054 266.632 101.101 12.3561 25.3064 12.3558 174.1 GPRESSURE: 263000 39.2567 373.222 68.928 203.268 140.386 32.0953 35.4727 -38.6413 221.06 PRESSAVG: 263000 -7.44597 -16.3358 16.1997 -16.3358 3.59099 -12.9003 16.1998 -12.9003 20.0411 GPRESSAVG: 263000 -7.88523 -16.1832 16.416 -16.6026 3.53829 -12.6621 15.9224 -12.8518 20.265 TIMING: 263000 CPU: 685.272, 0.00258789/step Wall: 685.272, 0.00258789/step, 6.99953 hours remaining, 205.000000 MB of memory in use. ENERGY: 263000 592.4929 1809.9145 1744.3540 98.3394 -211974.2068 18395.5682 0.0000 0.0000 34812.7329 -154520.8050 301.9141 -189333.5378 -154423.9404 300.6995 100.3187 133.5676 563533.5073 5.3954 5.3060 PRESSURE: 264000 -217.15 -29.9239 95.0432 -29.9232 -3.77694 -48.6035 95.0439 -48.6031 157.239 GPRESSURE: 264000 -104.102 2.78138 117.786 -52.559 -2.18343 -52.4928 112.268 -47.7648 153.88 PRESSAVG: 264000 -56.7163 4.44335 -21.5356 4.44338 31.5771 -5.66969 -21.5356 -5.66971 20.5442 GPRESSAVG: 264000 -56.3583 4.38716 -21.3247 4.73084 31.1773 -5.53302 -21.1167 -5.7838 20.616 TIMING: 264000 CPU: 687.869, 0.00259669/step Wall: 687.869, 0.00259669/step, 7.0226 hours remaining, 205.000000 MB of memory in use. ENERGY: 264000 592.9208 1786.2016 1723.1590 103.3024 -211935.6413 17984.6896 0.0000 0.0000 34534.0883 -155211.2796 299.4975 -189745.3679 -155120.5321 300.7392 -21.2295 15.8650 561771.9915 -1.5317 -1.5217 LDB: ============= START OF LOAD BALANCING ============== 691.798 LDB: ============== END OF LOAD BALANCING =============== 691.798 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 691.8 LDB: ============= START OF LOAD BALANCING ============== 692.06 LDB: Largest compute 5841 load 0.025441 is 21.3% of average load 0.119458 LDB: Average compute 0.001338 is 1.1% of average load 0.119458 LDB: TIME 692.063 LOAD: AVG 0.119458 MAX 0.17087 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.605 MB LDB: TIME 692.063 LOAD: AVG 0.119458 MAX 0.17087 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.809 MB LDB: TIME 692.064 LOAD: AVG 0.119458 MAX 0.17087 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.809 MB LDB: ============== END OF LOAD BALANCING =============== 692.065 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 692.07 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 265000 WRITING COORDINATES TO RESTART FILE AT STEP 265000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 265000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 265000 -62.9419 -31.181 74.135 -31.182 -12.7665 -243.093 74.1359 -243.092 -373.949 GPRESSURE: 265000 -94.7942 -156.631 147.794 104.78 83.9041 -218.115 41.6367 -241.965 -337.802 PRESSAVG: 265000 -16.0503 -13.7446 0.367765 -13.7447 -9.28693 -20.991 0.36775 -20.991 6.11662 GPRESSAVG: 265000 -16.2709 -13.77 0.446523 -13.6376 -8.74952 -21.2158 0.248587 -20.3062 6.04046 TIMING: 265000 CPU: 690.653, 0.00278429/step Wall: 690.653, 0.00278429/step, 7.52919 hours remaining, 206.796875 MB of memory in use. ENERGY: 265000 618.7239 1752.5625 1715.2192 111.4154 -212065.9381 18063.7844 0.0000 0.0000 34404.0884 -155400.1443 298.3701 -189804.2328 -155311.3119 299.2272 -149.8857 -116.2306 562164.0355 -6.4069 -6.3267 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 265000 PRESSURE: 266000 124.361 -73.5743 6.00611 -73.5738 293.365 -188.981 6.00639 -188.981 77.6095 GPRESSURE: 266000 142.047 -46.831 -6.30845 -6.14149 349.689 -220.238 56.1735 -87.6393 107.033 PRESSAVG: 266000 -39.2845 -37.9953 23.9644 -37.9954 18.6341 -0.235814 23.9644 -0.235795 20.0919 GPRESSAVG: 266000 -38.9483 -38.4455 24.3342 -37.8143 18.3235 0.0267958 24.2114 -0.531036 20.0471 TIMING: 266000 CPU: 693.249, 0.00259543/step Wall: 693.249, 0.00259543/step, 7.01774 hours remaining, 206.796875 MB of memory in use. ENERGY: 266000 618.5797 1826.3464 1715.7376 81.7375 -212838.7102 18536.4212 0.0000 0.0000 34752.2339 -155307.6539 301.3894 -190059.8878 -155212.7114 299.2086 165.1117 199.5896 559921.1000 -0.1861 -0.1926 PRESSURE: 267000 216.84 -11.5092 80.0913 -11.5094 26.3947 -83.3798 80.0916 -83.3808 -86.1552 GPRESSURE: 267000 249.176 -18.483 111.008 -38.4637 42.995 -127.684 49.8223 -106.059 -42.7604 PRESSAVG: 267000 -10.9575 17.4909 11.5949 17.4909 17.9085 -19.4087 11.5949 -19.4087 6.035 GPRESSAVG: 267000 -10.8492 17.4991 11.4667 17.5356 17.946 -19.5845 11.1852 -19.205 6.07674 TIMING: 267000 CPU: 695.841, 0.0025919/step Wall: 695.841, 0.0025919/step, 7.0075 hours remaining, 206.796875 MB of memory in use. ENERGY: 267000 591.4657 1725.3338 1724.9826 108.5567 -212171.4730 18446.0970 0.0000 0.0000 34331.4396 -155243.5976 297.7400 -189575.0372 -155159.8035 299.1651 52.3599 83.1368 561922.8558 4.3287 4.3912 PRESSURE: 268000 -156.833 46.1391 -104.078 46.1397 -204.27 18.006 -104.078 18.0062 -33.7344 GPRESSURE: 268000 -174.459 -53.6948 -127.395 26.7471 -140.855 54.0572 33.273 -26.8234 14.9994 PRESSAVG: 268000 -3.72474 -2.82868 -12.9031 -2.82866 12.0515 -3.47306 -12.9031 -3.47301 -8.77799 GPRESSAVG: 268000 -3.64638 -2.5967 -12.8221 -3.28827 11.9523 -3.75361 -12.9094 -3.75452 -8.90981 TIMING: 268000 CPU: 698.422, 0.00258116/step Wall: 698.422, 0.00258116/step, 6.97774 hours remaining, 206.796875 MB of memory in use. ENERGY: 268000 623.7962 1810.1137 1731.3952 93.8295 -211961.3544 17968.4322 0.0000 0.0000 34313.6300 -155420.1575 297.5856 -189733.7876 -155321.3798 298.7307 -131.6124 -100.1047 563188.5624 -0.1504 -0.2013 LDB: ============= START OF LOAD BALANCING ============== 702.353 LDB: ============== END OF LOAD BALANCING =============== 702.353 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 702.354 LDB: ============= START OF LOAD BALANCING ============== 702.614 LDB: Largest compute 5841 load 0.024390 is 20.4% of average load 0.119421 LDB: Average compute 0.001335 is 1.1% of average load 0.119421 LDB: TIME 702.617 LOAD: AVG 0.119421 MAX 0.167699 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.879 MB LDB: TIME 702.617 LOAD: AVG 0.119421 MAX 0.167699 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.883 MB LDB: TIME 702.618 LOAD: AVG 0.119421 MAX 0.167699 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.883 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 702.619 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 702.624 PRESSURE: 269000 -12.7889 -32.6718 -25.5601 -32.6717 107.058 110.187 -25.5592 110.187 -299.6 GPRESSURE: 269000 -25.8352 -15.2591 -40.8261 -11.1985 101.059 31.1227 13.2127 82.1565 -193.05 PRESSAVG: 269000 -22.5609 6.99801 -10.4095 6.99799 -13.2417 20.4902 -10.4095 20.4902 44.9958 GPRESSAVG: 269000 -22.5637 6.64045 -10.905 6.93134 -13.4405 20.3494 -10.3945 21.0176 45.084 TIMING: 269000 CPU: 701.025, 0.00260313/step Wall: 701.025, 0.00260313/step, 7.03641 hours remaining, 205.394531 MB of memory in use. ENERGY: 269000 567.4276 1855.7574 1700.0666 98.6322 -212185.7031 18123.1242 0.0000 0.0000 34514.6147 -155326.0804 299.3286 -189840.6951 -155233.3159 298.6725 -68.4436 -39.2752 560286.3917 3.0644 3.0266 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 270000 WRITING COORDINATES TO RESTART FILE AT STEP 270000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 270000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 270000 65.4333 -26.0476 188.828 -26.0487 166.639 -41.1964 188.828 -41.1968 202.046 GPRESSURE: 270000 84.9569 -26.2833 199.848 -58.6802 174.958 63.9205 214.389 -64.2774 276.005 PRESSAVG: 270000 -23.9953 6.677 12.6998 6.67699 9.95328 -10.2913 12.6998 -10.2912 29.5637 GPRESSAVG: 270000 -23.7959 6.91728 13.4855 6.64598 9.91837 -10.5103 12.1285 -10.286 29.4633 TIMING: 270000 CPU: 703.653, 0.00262824/step Wall: 703.653, 0.00262824/step, 7.10356 hours remaining, 205.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 270000 562.4690 1786.3087 1735.4925 100.3005 -212580.1009 18536.7092 0.0000 0.0000 34329.8226 -155528.9984 297.7260 -189858.8210 -155424.1258 298.9100 144.7060 178.6399 562477.0879 5.1739 5.1952 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 270000 PRESSURE: 271000 191.292 -96.4329 24.8291 -96.4321 298.943 109.483 24.8294 109.482 235.038 GPRESSURE: 271000 245.876 -150.719 108.555 -47.1771 350.508 81.5196 56.208 127.332 227.404 PRESSAVG: 271000 -14.8336 -2.59895 14.3731 -2.5989 1.34726 -6.40155 14.3731 -6.40153 8.42734 GPRESSAVG: 271000 -14.9487 -2.60026 14.2386 -2.56409 1.37187 -6.35778 14.7564 -6.40733 8.38855 TIMING: 271000 CPU: 706.245, 0.00259201/step Wall: 706.245, 0.00259201/step, 7.0049 hours remaining, 205.519531 MB of memory in use. ENERGY: 271000 595.7181 1803.7040 1737.3948 94.1011 -212698.1551 18618.5148 0.0000 0.0000 34595.0144 -155253.7080 300.0259 -189848.7224 -155158.1823 299.1900 241.7577 274.5960 560015.0909 -1.6863 -1.7294 PRESSURE: 272000 58.0225 -179.819 81.8333 -179.817 8.88744 3.45779 81.8331 3.45735 -72.4573 GPRESSURE: 272000 100.419 -77.1698 48.7398 -294.975 35.5126 -38.4962 153.516 8.84586 -41.734 PRESSAVG: 272000 12.2852 -17.5476 10.054 -17.5476 -6.2598 27.4938 10.054 27.4938 -8.11065 GPRESSAVG: 272000 12.192 -17.4805 9.88409 -17.4246 -6.13652 27.7406 10.3311 27.6805 -8.03367 TIMING: 272000 CPU: 708.838, 0.00259301/step Wall: 708.838, 0.00259301/step, 7.0069 hours remaining, 205.519531 MB of memory in use. ENERGY: 272000 591.7922 1768.0739 1736.4481 102.0648 -211969.9042 18219.8392 0.0000 0.0000 34467.1286 -155084.5573 298.9168 -189551.6860 -154989.8672 299.5647 -1.8491 31.3993 561658.1228 -0.6951 -0.6594 LDB: ============= START OF LOAD BALANCING ============== 712.773 LDB: ============== END OF LOAD BALANCING =============== 712.773 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 712.774 LDB: ============= START OF LOAD BALANCING ============== 713.034 LDB: Largest compute 5841 load 0.023784 is 19.9% of average load 0.119442 LDB: Average compute 0.001338 is 1.1% of average load 0.119442 LDB: TIME 713.037 LOAD: AVG 0.119442 MAX 0.17022 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.801 MB LDB: TIME 713.037 LOAD: AVG 0.119442 MAX 0.17022 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.004 MB LDB: TIME 713.037 LOAD: AVG 0.119442 MAX 0.17022 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.004 MB LDB: ============== END OF LOAD BALANCING =============== 713.039 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 713.044 PRESSURE: 273000 -212.128 -142.535 -15.4559 -142.534 -213.096 -79.7416 -15.4564 -79.7422 -261.697 GPRESSURE: 273000 -186.74 -230.444 3.72839 -207.139 -130.379 -31.6174 12.9845 -92.1992 -271.647 PRESSAVG: 273000 -6.64585 -7.52435 -15.7995 -7.52438 -18.2097 -16.6509 -15.7995 -16.6509 32.1098 GPRESSAVG: 273000 -6.4418 -7.93202 -15.3523 -7.22261 -18.4236 -16.4254 -16.0962 -17.0774 31.8862 TIMING: 273000 CPU: 711.45, 0.00261163/step Wall: 711.45, 0.00261163/step, 7.05648 hours remaining, 205.906250 MB of memory in use. ENERGY: 273000 627.1732 1781.2649 1765.6379 99.0686 -211795.4054 17940.0992 0.0000 0.0000 34748.4193 -154833.7423 301.3563 -189582.1617 -154727.5444 300.5254 -228.9736 -196.2554 564001.2625 2.4181 2.3403 PRESSURE: 274000 -134.937 -130.694 -118.595 -130.693 -27.9879 -130.296 -118.595 -130.297 92.3575 GPRESSURE: 274000 -89.9375 -182.942 -42.5255 -82.596 38.1672 -106.461 -91.051 -186.602 99.7219 PRESSAVG: 274000 45.7809 -17.8626 -13.1958 -17.8626 -37.9374 -51.3692 -13.1958 -51.3692 15.3953 GPRESSAVG: 274000 45.6088 -17.424 -13.667 -18.094 -37.707 -51.1953 -13.2285 -51.5702 15.1231 TIMING: 274000 CPU: 714.051, 0.00260147/step Wall: 714.051, 0.00260147/step, 7.02829 hours remaining, 205.906250 MB of memory in use. ENERGY: 274000 621.7238 1784.5698 1747.1021 96.3488 -212480.7335 18417.2960 0.0000 0.0000 34534.4751 -155279.2178 299.5009 -189813.6929 -155190.6072 299.6961 -23.5225 15.9839 562322.3343 7.7463 7.6750 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 275000 WRITING COORDINATES TO RESTART FILE AT STEP 275000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 275000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 275000 91.5439 -27.4875 77.4457 -27.4872 233.77 -100.086 77.4454 -100.087 -166.278 GPRESSURE: 275000 132.406 55.2187 132.78 -42.6883 275.116 -133.297 -24.3188 -47.6631 -157.258 PRESSAVG: 275000 -6.88818 11.6235 -19.9765 11.6235 -10.0816 -9.4059 -19.9765 -9.40592 12.9753 GPRESSAVG: 275000 -6.48575 11.699 -19.7082 11.8276 -10.5966 -9.68197 -20.1095 -9.54953 13.2916 TIMING: 275000 CPU: 716.665, 0.00261314/step Wall: 716.665, 0.00261314/step, 7.05911 hours remaining, 206.031250 MB of memory in use. ENERGY: 275000 614.3531 1810.7864 1725.8739 98.9322 -212767.5856 18455.2108 0.0000 0.0000 34607.7412 -155454.6880 300.1363 -190062.4292 -155360.8541 299.2110 53.0120 83.4211 559542.3921 -1.3315 -1.2636 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 275000 PRESSURE: 276000 -105.418 13.5742 73.2893 13.5754 97.5685 160.78 73.2883 160.78 314.507 GPRESSURE: 276000 -35.1355 31.8426 110.83 -35.8722 124.553 66.9013 21.6163 173.779 295.717 PRESSAVG: 276000 -15.2495 -20.2364 1.57963 -20.2364 9.01819 -2.28088 1.57961 -2.28089 8.79889 GPRESSAVG: 276000 -15.5554 -19.9519 1.08157 -20.0825 9.68022 -2.23847 1.63471 -1.88827 8.29144 TIMING: 276000 CPU: 719.258, 0.00259358/step Wall: 719.258, 0.00259358/step, 7.00556 hours remaining, 206.031250 MB of memory in use. ENERGY: 276000 595.3218 1822.4114 1741.4656 106.0745 -212388.6131 18436.2874 0.0000 0.0000 34477.5177 -155209.5347 299.0069 -189687.0525 -155123.0251 299.9732 102.2190 128.3782 561023.5372 0.8559 0.8054 LDB: ============= START OF LOAD BALANCING ============== 723.189 LDB: ============== END OF LOAD BALANCING =============== 723.189 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 723.191 LDB: ============= START OF LOAD BALANCING ============== 723.45 LDB: Largest compute 5841 load 0.024675 is 20.7% of average load 0.119405 LDB: Average compute 0.001330 is 1.1% of average load 0.119405 LDB: TIME 723.454 LOAD: AVG 0.119405 MAX 0.172228 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.336 MB LDB: TIME 723.454 LOAD: AVG 0.119405 MAX 0.172228 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.34 MB LDB: TIME 723.454 LOAD: AVG 0.119405 MAX 0.172228 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.34 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 723.456 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 723.461 PRESSURE: 277000 -310.266 -82.5686 -3.82844 -82.5683 -122.754 -26.688 -3.8283 -26.6889 -286.588 GPRESSURE: 277000 -241.368 -25.3368 -60.74 -63.101 -128.069 47.1193 117.735 -7.57836 -260.903 PRESSAVG: 277000 -3.31886 -10.0595 -12.0123 -10.0595 5.1135 -2.61053 -12.0123 -2.61053 -6.76976 GPRESSAVG: 277000 -2.96618 -9.75585 -11.6116 -10.056 4.68354 -2.4689 -12.3979 -2.96982 -6.75077 TIMING: 277000 CPU: 721.866, 0.0026084/step Wall: 721.866, 0.0026084/step, 7.04485 hours remaining, 205.335938 MB of memory in use. ENERGY: 277000 637.9794 1821.8193 1710.7932 97.7224 -212124.8508 18150.4704 0.0000 0.0000 34456.0936 -155249.9725 298.8211 -189706.0661 -155159.4591 299.5009 -239.8693 -210.1134 563508.0376 -1.6584 -1.6778 PRESSURE: 278000 -138.56 -15.6743 -41.0901 -15.6746 61.5217 4.17715 -41.0893 4.17927 -77.5486 GPRESSURE: 278000 -175.623 -81.5203 -3.12343 70.5785 160.498 59.986 -3.7865 4.54318 -33.811 PRESSAVG: 278000 26.8329 22.6453 -4.58097 22.6453 -4.38067 7.18777 -4.58097 7.18772 -24.3127 GPRESSAVG: 278000 26.4289 22.3566 -4.98061 22.7533 -4.29488 6.84162 -4.31922 7.31328 -23.7686 TIMING: 278000 CPU: 724.464, 0.0025974/step Wall: 724.464, 0.0025974/step, 7.01444 hours remaining, 205.335938 MB of memory in use. ENERGY: 278000 597.0162 1757.9042 1735.6859 106.8836 -211959.6770 18050.3672 0.0000 0.0000 34696.4903 -155015.3295 300.9060 -189711.8198 -154929.5667 299.2189 -51.5288 -16.3121 560869.3056 -0.6202 -0.5448 PRESSURE: 279000 -9.22247 83.8923 -188.325 83.8924 7.87032 141.747 -188.325 141.748 -63.2006 GPRESSURE: 279000 4.58781 -85.3845 -117.675 177.1 24.5313 83.5367 -159.4 217.857 12.531 PRESSAVG: 279000 4.93567 -19.3889 -34.236 -19.3889 24.7899 23.751 -34.236 23.751 -14.5649 GPRESSAVG: 279000 4.83179 -19.0165 -33.9024 -19.6355 24.9788 23.8119 -34.4889 23.4445 -14.5811 TIMING: 279000 CPU: 727.064, 0.00260039/step Wall: 727.064, 0.00260039/step, 7.02177 hours remaining, 205.335938 MB of memory in use. ENERGY: 279000 614.5191 1788.5145 1690.7875 96.6998 -212382.8124 18255.6022 0.0000 0.0000 34660.1091 -155276.5804 300.5904 -189936.6894 -155184.5258 299.7329 -21.5176 13.8834 561116.8639 5.0536 5.0765 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 280000 WRITING COORDINATES TO RESTART FILE AT STEP 280000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 280000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 280000 122.219 100.984 -159.652 100.984 -269.124 -0.599836 -159.651 -0.59965 -280.046 GPRESSURE: 280000 201.554 97.2802 -143.889 38.9038 -247.727 19.0323 -197.143 -29.6259 -283.303 PRESSAVG: 280000 -7.70855 14.7762 -14.6779 14.7762 12.5263 -6.15948 -14.6779 -6.15946 -0.670807 GPRESSAVG: 280000 -7.29045 14.4749 -14.6263 14.8894 12.1913 -6.39249 -14.9504 -6.12218 -0.883464 TIMING: 280000 CPU: 729.725, 0.00266045/step Wall: 729.725, 0.00266045/step, 7.18321 hours remaining, 205.335938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 280000 619.5499 1810.6677 1741.5978 107.2921 -212104.9469 17990.2147 0.0000 0.0000 34665.6313 -155169.9934 300.6383 -189835.6247 -155069.2056 299.7007 -142.3169 -109.8254 560631.4664 1.3823 1.3391 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 280000 LDB: ============= START OF LOAD BALANCING ============== 733.658 LDB: ============== END OF LOAD BALANCING =============== 733.658 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 733.659 LDB: ============= START OF LOAD BALANCING ============== 733.919 LDB: Largest compute 5841 load 0.024103 is 20.2% of average load 0.119409 LDB: Average compute 0.001329 is 1.1% of average load 0.119409 LDB: TIME 733.923 LOAD: AVG 0.119409 MAX 0.170811 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.809 MB LDB: TIME 733.923 LOAD: AVG 0.119409 MAX 0.170811 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.812 MB LDB: TIME 733.923 LOAD: AVG 0.119409 MAX 0.170811 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.812 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 733.925 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 733.93 PRESSURE: 281000 301.213 37.8207 -152.348 37.8211 -183.124 33.6279 -152.348 33.6281 99.476 GPRESSURE: 281000 318.038 46.2712 -104.593 90.1961 -149.945 -67.8213 -225.804 162.936 155.564 PRESSAVG: 281000 19.7752 11.1575 -0.81321 11.1574 11.1924 -37.9095 -0.81321 -37.9094 -2.44331 GPRESSAVG: 281000 19.6645 11.3555 -1.00217 10.9136 11.2704 -37.7243 -0.448355 -37.9438 -2.71925 TIMING: 281000 CPU: 732.329, 0.00260381/step Wall: 732.329, 0.00260381/step, 7.02957 hours remaining, 204.812500 MB of memory in use. ENERGY: 281000 592.4752 1797.6023 1708.6202 98.1450 -212920.0048 18528.8950 0.0000 0.0000 34732.0048 -155462.2623 301.2140 -190194.2671 -155372.4915 299.4831 72.5214 107.8856 561226.0669 9.5081 9.4052 PRESSURE: 282000 7.38752 65.2788 -105.869 65.2793 17.8293 -86.8917 -105.869 -86.8929 111.09 GPRESSURE: 282000 -12.9981 100.163 -83.0152 72.9114 80.0828 -152.551 -125.872 -46.0008 177.389 PRESSAVG: 282000 25.0036 8.5641 1.39272 8.56412 -34.0678 -23.5092 1.39275 -23.5092 4.70981 GPRESSAVG: 282000 25.0167 8.32505 1.42561 8.84858 -34.0825 -23.6456 1.29581 -22.5941 4.8597 TIMING: 282000 CPU: 734.917, 0.00258843/step Wall: 734.917, 0.00258843/step, 6.98731 hours remaining, 204.812500 MB of memory in use. ENERGY: 282000 600.6236 1853.1910 1730.2889 102.1694 -212197.7558 18217.4812 0.0000 0.0000 34598.3695 -155095.6322 300.0550 -189694.0017 -155005.3180 299.8590 45.4356 81.4914 561985.2980 -1.4515 -1.4020 PRESSURE: 283000 -86.0062 -12.4155 226.286 -12.4155 -173.066 -75.5345 226.286 -75.534 -198.99 GPRESSURE: 283000 1.74854 3.3237 179.231 -30.8098 -224.174 -134.834 237.088 -24.821 -143.612 PRESSAVG: 283000 9.85871 4.02362 5.71125 4.02362 -0.0513099 -24.3225 5.71125 -24.3225 -0.982533 GPRESSAVG: 283000 9.90334 3.99407 5.53884 4.03279 -0.191838 -23.8433 6.12987 -25.3465 -0.739904 TIMING: 283000 CPU: 737.507, 0.00258982/step Wall: 737.507, 0.00258982/step, 6.99036 hours remaining, 204.812500 MB of memory in use. ENERGY: 283000 602.1154 1766.6959 1690.4059 103.2384 -211940.8955 18059.9744 0.0000 0.0000 34471.8131 -155246.6524 298.9574 -189718.4656 -155149.3676 299.1836 -152.6873 -122.0123 561946.0324 2.9416 2.9905 PRESSURE: 284000 -186.667 8.98696 52.7222 8.98815 -216.633 74.0258 52.7219 74.0279 -183.876 GPRESSURE: 284000 -116.414 -59.5583 7.68469 -11.3442 -234.45 82.9306 14.353 40.3706 -146.79 PRESSAVG: 284000 57.3577 -16.8905 -7.90106 -16.8905 -21.391 -9.38494 -7.90105 -9.38493 -30.0516 GPRESSAVG: 284000 57.2702 -16.6994 -7.63848 -17.5281 -21.1467 -9.81024 -8.13471 -9.32204 -30.2693 TIMING: 284000 CPU: 740.096, 0.0025894/step Wall: 740.096, 0.0025894/step, 6.98849 hours remaining, 204.812500 MB of memory in use. ENERGY: 284000 579.2399 1788.4573 1731.7633 115.7543 -211743.1813 17903.1819 0.0000 0.0000 34384.2000 -155240.5847 298.1976 -189624.7847 -155147.7234 299.2375 -195.7253 -165.8849 565066.8435 1.9717 1.9514 LDB: ============= START OF LOAD BALANCING ============== 744.027 LDB: ============== END OF LOAD BALANCING =============== 744.027 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 744.028 LDB: ============= START OF LOAD BALANCING ============== 744.289 LDB: Largest compute 5841 load 0.025594 is 21.4% of average load 0.119446 LDB: Average compute 0.001342 is 1.1% of average load 0.119446 LDB: TIME 744.293 LOAD: AVG 0.119446 MAX 0.169744 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.176 MB LDB: TIME 744.293 LOAD: AVG 0.119446 MAX 0.169744 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.176 MB LDB: TIME 744.293 LOAD: AVG 0.119446 MAX 0.169744 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.176 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 744.295 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 744.299 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 285000 WRITING COORDINATES TO RESTART FILE AT STEP 285000 FINISHED WRITING RESTART COORDINATES PRESSURE: 285000 78.6584 -178.944 137.446 -178.944 -31.9514 3.30761 137.445 3.30832 50.2931 GPRESSURE: 285000 109 -166.443 107.756 -186.47 -31.6861 66.8593 150.472 -136.598 109.56 PRESSAVG: 285000 -11.2242 -10.1868 -4.47987 -10.1868 -22.5918 -0.21926 -4.47986 -0.219301 40.643 GPRESSAVG: 285000 -11.5128 -10.2185 -4.28566 -9.91749 -22.4056 -0.341159 -4.82486 0.203821 40.6136 TIMING: 285000 CPU: 742.762, 0.0026659/step Wall: 742.762, 0.0026659/step, 7.19421 hours remaining, 206.562500 MB of memory in use. ENERGY: 285000 619.1551 1800.2766 1730.4516 110.6100 -212538.3448 18400.5207 0.0000 0.0000 34425.8487 -155451.4820 298.5588 -189877.3307 -155360.0656 298.9332 32.3334 62.2913 561280.6674 2.2756 2.2317 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 285000 WRITING VELOCITIES TO RESTART FILE AT STEP 285000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 286000 -127.979 64.8635 34.84 64.862 -140.459 1.38673 34.839 1.388 -202.271 GPRESSURE: 286000 -85.9698 61.8521 -32.0623 35.7356 -85.7061 92.3628 25.1093 6.61568 -195.52 PRESSAVG: 286000 -12.2005 35.1146 -2.24869 35.1146 -22.1132 7.70841 -2.24869 7.70843 18.5277 GPRESSAVG: 286000 -12.2557 35.2048 -2.61123 35.2412 -21.9177 8.07197 -2.1035 7.4731 18.6996 TIMING: 286000 CPU: 745.359, 0.00259675/step Wall: 745.359, 0.00259675/step, 7.0069 hours remaining, 206.562500 MB of memory in use. ENERGY: 286000 617.5063 1875.2889 1735.6983 107.7904 -212417.1675 18151.3750 0.0000 0.0000 34499.1346 -155430.3740 299.1944 -189929.5086 -155340.1439 299.0798 -156.9029 -122.3986 561790.3450 -5.2620 -5.1580 PRESSURE: 287000 31.2078 202.836 -5.76131 202.836 74.5009 53.0504 -5.76111 53.0505 -160.666 GPRESSURE: 287000 103.963 148.567 43.4346 267.625 80.1515 158.42 1.25397 15.5936 -137.65 PRESSAVG: 287000 -6.29992 5.16198 -29.3548 5.16198 14.1423 0.257224 -29.3548 0.257191 -9.52395 GPRESSAVG: 287000 -6.33746 5.05785 -28.6313 4.82826 14.1526 0.00248099 -29.5839 0.190133 -9.51947 TIMING: 287000 CPU: 747.953, 0.00259426/step Wall: 747.953, 0.00259426/step, 6.99945 hours remaining, 206.921875 MB of memory in use. ENERGY: 287000 597.8006 1783.7180 1726.7782 112.8159 -212411.1994 18322.8684 0.0000 0.0000 34497.3726 -155369.8457 299.1791 -189867.2183 -155275.7056 298.9722 -18.3192 15.4882 563266.1483 -0.5605 -0.5681 PRESSURE: 288000 -392.46 -90.6139 14.0594 -90.6131 -252.847 -109.032 14.0597 -109.032 -246.61 GPRESSURE: 288000 -342.476 -67.7357 64.253 -7.77295 -190.348 -148.466 4.85999 -128.917 -242.48 PRESSAVG: 288000 2.62512 -18.4193 -22.5382 -18.4193 11.9777 16.6517 -22.5382 16.6518 -23.7813 GPRESSAVG: 288000 2.89134 -18.2635 -23.4529 -18.1837 11.6333 16.527 -22.1489 16.0374 -23.6865 TIMING: 288000 CPU: 750.548, 0.00259488/step Wall: 750.548, 0.00259488/step, 7.00041 hours remaining, 206.921875 MB of memory in use. ENERGY: 288000 612.4124 1788.9959 1718.2690 98.5025 -211684.3279 17736.5824 0.0000 0.0000 34324.1097 -155405.4561 297.6765 -189729.5658 -155313.4171 299.3567 -297.3059 -258.4346 563010.1599 -3.0595 -3.0540 LDB: ============= START OF LOAD BALANCING ============== 754.482 LDB: ============== END OF LOAD BALANCING =============== 754.482 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 754.484 LDB: ============= START OF LOAD BALANCING ============== 754.743 LDB: Largest compute 5841 load 0.025666 is 21.5% of average load 0.119475 LDB: Average compute 0.001338 is 1.1% of average load 0.119475 LDB: TIME 754.747 LOAD: AVG 0.119475 MAX 0.169123 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.625 MB LDB: TIME 754.747 LOAD: AVG 0.119475 MAX 0.169123 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.625 MB LDB: TIME 754.747 LOAD: AVG 0.119475 MAX 0.169123 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.625 MB LDB: ============== END OF LOAD BALANCING =============== 754.749 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 754.754 PRESSURE: 289000 202.729 86.8106 262.463 86.8102 138.276 -36.5555 262.463 -36.556 113.983 GPRESSURE: 289000 255.438 13.6593 192.016 129.155 165.537 -96.0711 273.208 -4.90948 121.925 PRESSAVG: 289000 14.2913 5.28091 -9.20858 5.28094 -0.797092 16.0256 -9.20858 16.0257 -23.9176 GPRESSAVG: 289000 14.0138 5.25419 -8.30689 5.0209 -0.607347 16.3243 -9.31189 16.2486 -24.0564 TIMING: 289000 CPU: 753.155, 0.00260662/step Wall: 753.155, 0.00260662/step, 7.03135 hours remaining, 205.933594 MB of memory in use. ENERGY: 289000 566.8726 1777.4927 1703.9410 93.0329 -212739.4351 18567.1234 0.0000 0.0000 34263.9011 -155767.0714 297.1543 -190030.9725 -155676.1501 298.1568 151.6627 180.9668 561110.9845 -3.4745 -3.5500 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 290000 WRITING COORDINATES TO RESTART FILE AT STEP 290000 FINISHED WRITING RESTART COORDINATES PRESSURE: 290000 -105.777 87.8268 0.33099 87.8263 20.4879 53.3418 0.332268 53.3418 -23.9634 GPRESSURE: 290000 -101.964 93.1787 10.9249 187.196 45.383 52.5162 48.7274 81.0564 49.9634 PRESSAVG: 290000 -19.8516 11.6854 1.77708 11.6854 14.1829 20.7819 1.77707 20.7819 6.07875 GPRESSAVG: 290000 -19.8003 11.2142 1.4011 12.2331 14.083 20.798 1.85629 20.9219 6.09111 TIMING: 290000 CPU: 755.763, 0.00260805/step Wall: 755.763, 0.00260805/step, 7.03449 hours remaining, 206.261719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 290000 626.6641 1831.0450 1732.8768 110.3819 -212411.8278 18126.3233 0.0000 0.0000 34368.7566 -155615.7800 298.0637 -189984.5366 -155524.3220 298.1736 -36.4175 -2.2059 558606.7943 0.1367 0.1246 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 290000 WRITING VELOCITIES TO RESTART FILE AT STEP 290000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 291000 101.381 -100.651 -104.732 -100.652 97.881 -89.2409 -104.733 -89.2407 -203.383 GPRESSURE: 291000 137.491 -74.5165 -19.9566 -72.3779 124.845 -75.4572 -84.708 -97.2239 -181.067 PRESSAVG: 291000 29.2157 1.42467 0.497144 1.4247 -10.1731 12.0762 0.497132 12.0761 -4.11415 GPRESSAVG: 291000 29.0946 1.63597 0.315075 1.38635 -10.0597 12.2547 0.629906 12.0387 -4.10295 TIMING: 291000 CPU: 758.361, 0.00259786/step Wall: 758.361, 0.00259786/step, 7.00628 hours remaining, 206.261719 MB of memory in use. ENERGY: 291000 595.3983 1781.8745 1724.9234 106.7126 -212442.2230 18298.7578 0.0000 0.0000 34322.8666 -155611.6897 297.6657 -189934.5563 -155514.6052 298.8998 -1.3736 27.0897 561880.9806 4.9762 4.9773 PRESSURE: 292000 -215.518 63.2581 147.015 63.2584 266.801 -30.6707 147.015 -30.6721 174.81 GPRESSURE: 292000 -142.264 95.76 143.159 59.129 286.223 28.1239 190 -64.9951 162.501 PRESSAVG: 292000 -17.4202 12.2113 -14.7334 12.2113 22.7894 -23.1289 -14.7334 -23.1289 -3.25889 GPRESSAVG: 292000 -17.1945 12.4051 -14.5564 12.1887 22.4465 -23.3354 -15.1444 -23.4932 -3.20192 TIMING: 292000 CPU: 760.96, 0.00259953/step Wall: 760.96, 0.00259953/step, 7.01007 hours remaining, 206.261719 MB of memory in use. ENERGY: 292000 620.9304 1855.0498 1728.6864 103.9229 -212568.6443 18340.8738 0.0000 0.0000 34248.8192 -155670.3619 297.0235 -189919.1811 -155575.0094 298.1877 75.3642 102.1533 561325.1593 0.7034 0.6834 LDB: ============= START OF LOAD BALANCING ============== 764.89 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 764.891 LDB: =============== DONE WITH MIGRATION ================ 764.892 LDB: ============= START OF LOAD BALANCING ============== 765.151 LDB: Largest compute 5841 load 0.025183 is 21.1% of average load 0.119461 LDB: Average compute 0.001337 is 1.1% of average load 0.119461 LDB: TIME 765.155 LOAD: AVG 0.119461 MAX 0.167439 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.48 MB LDB: TIME 765.155 LOAD: AVG 0.119461 MAX 0.167439 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.48 MB LDB: TIME 765.155 LOAD: AVG 0.119461 MAX 0.167439 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.48 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 765.157 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 765.161 PRESSURE: 293000 -281.036 45.148 -22.5101 45.1484 -98.4703 -52.7503 -22.5114 -52.749 -84.0549 GPRESSURE: 293000 -182.354 65.9775 -88.557 11.7482 -81.3186 -29.9898 0.0501698 -84.5525 -93.5886 PRESSAVG: 293000 12.7422 1.18837 49.956 1.18843 37.4623 -20.9018 49.9561 -20.9018 -32.8118 GPRESSAVG: 293000 12.2758 1.19039 49.6191 0.690174 37.9713 -21.0229 49.9884 -20.7284 -32.6404 TIMING: 293000 CPU: 763.56, 0.00260028/step Wall: 763.56, 0.00260028/step, 7.01136 hours remaining, 206.742188 MB of memory in use. ENERGY: 293000 616.1360 1761.9413 1755.4403 102.3313 -212496.3212 18006.0425 0.0000 0.0000 34419.0239 -155835.4059 298.4996 -190254.4297 -155743.6093 297.5743 -154.5205 -119.0869 561796.6478 5.7975 5.8689 PRESSURE: 294000 -50.4926 58.3144 -98.1641 58.3137 -216.152 174.139 -98.1654 174.14 -160.892 GPRESSURE: 294000 2.55801 134.011 -38.8074 50.4197 -195.83 210.65 22.8637 172.161 -141.946 PRESSAVG: 294000 -9.03204 -13.3983 -4.36215 -13.3983 11.2292 28.5663 -4.36219 28.5662 16.0845 GPRESSAVG: 294000 -9.03038 -13.8865 -4.65451 -13.119 11.117 28.8874 -4.2375 28.5291 16.3582 TIMING: 294000 CPU: 766.147, 0.00258678/step Wall: 766.147, 0.00258678/step, 6.97425 hours remaining, 207.203125 MB of memory in use. ENERGY: 294000 583.0405 1762.1429 1707.1972 98.8256 -212862.6426 18317.6145 0.0000 0.0000 34596.3739 -155797.4480 300.0377 -190393.8219 -155702.1921 298.2701 -142.5122 -111.7395 562148.2136 6.0939 6.1483 PRESSURE: 295000 130.359 123.687 26.5575 123.686 280.131 28.1763 26.557 28.1757 -88.8756 GPRESSURE: 295000 150.375 181.031 -21.3865 124.15 291.137 74.663 28.8435 -29.2548 -16.2324 PRESSAVG: 295000 10.0962 15.2777 -13.1974 15.2777 8.08746 44.3623 -13.1974 44.3623 -12.6701 GPRESSAVG: 295000 10.4437 15.4826 -13.0629 15.5738 7.97469 44.4763 -13.6182 44.3501 -12.7872 TIMING: 295000 CPU: 768.735, 0.00258772/step Wall: 768.735, 0.00258772/step, 6.97605 hours remaining, 207.203125 MB of memory in use. ENERGY: 295000 574.0961 1781.7143 1720.7250 99.1460 -212567.3818 18445.0592 0.0000 0.0000 34588.3396 -155358.3015 299.9680 -189946.6411 -155268.2339 298.5884 107.2049 141.7601 563532.3458 1.8378 1.8771 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 295000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 295000 WRITING COORDINATES TO RESTART FILE AT STEP 295000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 295000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 296000 -145.73 -159.285 -92.158 -159.285 -193.12 111.287 -92.1582 111.287 -29.3434 GPRESSURE: 296000 -103.616 -119.542 -76.5724 -231.342 -168.202 144.707 -41.8499 140.806 9.94402 PRESSAVG: 296000 9.02314 -0.158967 18.5733 -0.158936 -8.90305 4.08649 18.5733 4.08653 -1.4833 GPRESSAVG: 296000 9.14426 -0.106134 18.9233 -0.732111 -8.97059 4.09306 18.4973 3.66832 -1.35276 TIMING: 296000 CPU: 771.396, 0.00266148/step Wall: 771.396, 0.00266148/step, 7.17417 hours remaining, 207.203125 MB of memory in use. ENERGY: 296000 576.6322 1815.2168 1723.4445 94.2809 -211787.4235 17922.8371 0.0000 0.0000 34443.9269 -155211.0850 298.7156 -189655.0119 -155114.6096 299.3414 -122.7309 -87.2912 563752.3374 -0.4544 -0.3930 LDB: ============= START OF LOAD BALANCING ============== 775.322 LDB: ============== END OF LOAD BALANCING =============== 775.322 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 775.324 LDB: ============= START OF LOAD BALANCING ============== 775.582 LDB: Largest compute 5840 load 0.022637 is 19.0% of average load 0.119449 LDB: Average compute 0.001332 is 1.1% of average load 0.119449 LDB: TIME 775.586 LOAD: AVG 0.119449 MAX 0.166625 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.094 MB LDB: TIME 775.586 LOAD: AVG 0.119449 MAX 0.166625 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.102 MB LDB: TIME 775.586 LOAD: AVG 0.119449 MAX 0.166625 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.102 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 775.589 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 775.593 PRESSURE: 297000 -97.3528 83.6614 -71.6956 83.6605 20.9675 91.0865 -71.6948 91.0856 104.182 GPRESSURE: 297000 -62.4381 109.133 -34.9599 85.3331 88.6009 29.0344 30.1425 139.109 82.1856 PRESSAVG: 297000 18.6585 10.429 -14.7712 10.429 7.13002 -15.8824 -14.7711 -15.8824 -24.1052 GPRESSAVG: 297000 18.5861 10.3892 -15.234 10.2608 7.31466 -16.0583 -14.6524 -15.6508 -24.2973 TIMING: 297000 CPU: 773.993, 0.00259644/step Wall: 773.993, 0.00259644/step, 6.99813 hours remaining, 206.105469 MB of memory in use. ENERGY: 297000 614.4253 1753.2957 1718.3811 92.9109 -212497.6488 18305.8406 0.0000 0.0000 34464.7632 -155548.0319 298.8963 -190012.7951 -155450.5888 298.8249 9.2655 36.1161 561169.6652 0.5611 0.5345 PRESSURE: 298000 207.813 87.5942 203.519 87.5943 23.8955 83.0462 203.518 83.0461 -193.602 GPRESSURE: 298000 216.803 -10.9606 165.235 154.906 66.2935 72.9194 169.719 31.0336 -148.276 PRESSAVG: 298000 39.6086 44.2841 1.48072 44.2842 25.498 31.4883 1.48071 31.4883 -56.9342 GPRESSAVG: 298000 39.5399 44.2731 1.65393 44.561 25.551 31.2657 1.51211 31.6984 -56.9581 TIMING: 298000 CPU: 776.588, 0.00259543/step Wall: 776.588, 0.00259543/step, 6.99468 hours remaining, 206.171875 MB of memory in use. ENERGY: 298000 566.3324 1750.1404 1720.7388 83.2704 -212626.5569 18506.4453 0.0000 0.0000 34384.2681 -155615.3616 298.1982 -189999.6297 -155529.8824 298.4903 12.7023 44.9401 562828.2557 2.7241 2.7109 PRESSURE: 299000 -115.254 -26.3069 7.41472 -26.3061 43.6718 -24.9551 7.4152 -24.9539 -20.6626 GPRESSURE: 299000 -76.977 0.207975 38.1931 -59.7915 29.1198 -27.9371 -15.7299 -18.349 56.5362 PRESSAVG: 299000 10.1805 -5.0201 17.6644 -5.02008 -1.4651 8.55965 17.6644 8.55967 11.991 GPRESSAVG: 299000 10.3071 -4.96006 17.353 -4.83985 -1.76129 8.62502 17.7702 8.42592 12.1816 TIMING: 299000 CPU: 779.18, 0.00259216/step Wall: 779.18, 0.00259216/step, 6.98514 hours remaining, 206.171875 MB of memory in use. ENERGY: 299000 596.8575 1797.7323 1735.6541 103.6979 -212545.1293 18249.8481 0.0000 0.0000 34619.7018 -155441.6376 300.2400 -190061.3394 -155348.3676 298.7923 -30.7481 2.8930 562629.4540 6.9021 6.9092 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 300000 WRITING COORDINATES TO RESTART FILE AT STEP 300000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 300000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 300000 -17.3373 -0.224022 18.6383 -0.224301 -190.191 79.0958 18.6386 79.0956 -44.9021 GPRESSURE: 300000 -9.34547 101.563 -73.3828 -29.3738 -154.261 94.2226 88.4682 101.633 4.1454 PRESSAVG: 300000 14.0195 2.97608 -7.21954 2.97608 8.10102 -13.5152 -7.21958 -13.5153 -15.6707 GPRESSAVG: 300000 14.0095 3.68118 -6.89375 2.75743 8.32834 -13.1762 -7.56381 -13.4175 -15.706 TIMING: 300000 CPU: 781.833, 0.00265265/step Wall: 781.833, 0.00265265/step, 7.14743 hours remaining, 206.171875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 300000 589.9572 1790.5609 1708.5848 102.3337 -212189.0050 18024.0039 0.0000 0.0000 34387.7506 -155585.8139 298.2284 -189973.5645 -155486.8093 299.1622 -84.1435 -53.1535 562312.7470 2.1499 2.2106 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 300000 LDB: ============= START OF LOAD BALANCING ============== 785.765 LDB: ============== END OF LOAD BALANCING =============== 785.766 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 785.767 LDB: ============= START OF LOAD BALANCING ============== 786.027 LDB: Largest compute 5841 load 0.025486 is 21.3% of average load 0.119420 LDB: Average compute 0.001333 is 1.1% of average load 0.119420 LDB: TIME 786.031 LOAD: AVG 0.11942 MAX 0.169217 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.703 MB LDB: TIME 786.031 LOAD: AVG 0.11942 MAX 0.169217 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.773 MB LDB: TIME 786.031 LOAD: AVG 0.11942 MAX 0.169217 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.773 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 786.033 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 786.037 PRESSURE: 301000 120.457 -72.705 96.7148 -72.7038 399.326 -99.2991 96.7149 -99.3007 150.898 GPRESSURE: 301000 173.52 -57.3383 35.3534 -92.8444 437.057 -18.9786 73.0931 -195.094 162.174 PRESSAVG: 301000 -1.7676 -10.5741 1.26873 -10.5741 1.90567 23.4497 1.26874 23.4497 17.8311 GPRESSAVG: 301000 -1.70164 -11.2174 0.893068 -10.2274 1.81747 23.6096 1.60772 22.9578 17.7369 TIMING: 301000 CPU: 784.439, 0.00260619/step Wall: 784.439, 0.00260619/step, 7.0215 hours remaining, 204.984375 MB of memory in use. ENERGY: 301000 642.4423 1730.7204 1734.2747 100.2936 -213125.1796 18903.6896 0.0000 0.0000 34350.7305 -155663.0285 297.9073 -190013.7590 -155577.1964 298.3886 223.5604 257.5837 560332.8668 5.9897 5.9509 PRESSURE: 302000 -31.1132 -9.81258 129.302 -9.81261 -62.6019 35.7548 129.302 35.7559 -61.1244 GPRESSURE: 302000 -23.9911 19.974 144.903 -83.6164 -34.1383 5.69166 156.916 114.077 -0.460438 PRESSAVG: 302000 18 4.57681 -17.9896 4.57682 3.30789 -21.0821 -17.9896 -21.0821 -21.4566 GPRESSAVG: 302000 17.7661 5.00584 -18.1404 4.00237 3.19038 -21.3021 -17.772 -21.0342 -21.0003 TIMING: 302000 CPU: 787.036, 0.00259711/step Wall: 787.036, 0.00259711/step, 6.99632 hours remaining, 205.187500 MB of memory in use. ENERGY: 302000 630.8995 1803.3834 1718.3334 93.8913 -211984.9166 18129.4176 0.0000 0.0000 34578.4455 -155030.5459 299.8822 -189608.9914 -154935.4241 299.6549 -51.6132 -19.5299 562421.3315 -0.0496 -0.0146 PRESSURE: 303000 -263.865 24.0942 23.6887 24.0959 -97.2723 -58.3756 23.689 -58.3777 -15.8609 GPRESSURE: 303000 -205.304 59.2675 90.0045 56.4487 -98.6372 -87.4527 -67.3297 -69.1681 23.7151 PRESSAVG: 303000 30.1879 34.0264 22.1065 34.0264 -37.6451 21.2588 22.1065 21.2588 31.3407 GPRESSAVG: 303000 29.9213 33.6794 22.3233 34.6253 -37.4209 21.3066 21.7458 21.3028 30.989 TIMING: 303000 CPU: 789.626, 0.00259015/step Wall: 789.626, 0.00259015/step, 6.97685 hours remaining, 205.187500 MB of memory in use. ENERGY: 303000 617.4432 1794.1919 1720.2858 109.2875 -211781.2090 17764.2327 0.0000 0.0000 34793.2381 -154982.5298 301.7450 -189775.7680 -154890.9677 300.5990 -125.6662 -93.4087 561667.4939 7.9612 7.8298 PRESSURE: 304000 -154.196 -33.8607 -13.3711 -33.8596 194.524 -58.0735 -13.3698 -58.0744 -275.176 GPRESSURE: 304000 -126.021 4.77694 18.0212 -23.1796 231.31 -61.0782 -30.1018 -78.4512 -258.717 PRESSAVG: 304000 -11.671 1.56415 -2.4122 1.56415 0.609418 -3.57584 -2.41219 -3.57584 22.9132 GPRESSAVG: 304000 -11.4845 1.36953 -2.20385 1.60077 0.408061 -3.73092 -2.43822 -3.3641 22.8185 TIMING: 304000 CPU: 792.212, 0.00258597/step Wall: 792.212, 0.00258597/step, 6.96488 hours remaining, 205.187500 MB of memory in use. ENERGY: 304000 632.0693 1751.3929 1733.6188 105.9462 -212101.9005 18337.8953 0.0000 0.0000 34556.4010 -154984.5770 299.6910 -189540.9780 -154884.3866 300.1262 -78.2829 -51.1428 563767.3082 3.9505 3.9140 LDB: ============= START OF LOAD BALANCING ============== 796.138 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 796.138 LDB: =============== DONE WITH MIGRATION ================ 796.139 LDB: ============= START OF LOAD BALANCING ============== 796.398 LDB: Largest compute 5841 load 0.023938 is 20.0% of average load 0.119476 LDB: Average compute 0.001336 is 1.1% of average load 0.119476 LDB: TIME 796.402 LOAD: AVG 0.119476 MAX 0.166679 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.562 MB LDB: TIME 796.402 LOAD: AVG 0.119476 MAX 0.166679 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.578 MB LDB: TIME 796.402 LOAD: AVG 0.119476 MAX 0.166679 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.578 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 796.404 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 796.409 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 305000 WRITING COORDINATES TO RESTART FILE AT STEP 305000 FINISHED WRITING RESTART COORDINATES PRESSURE: 305000 -121.492 44.5989 127.319 44.5986 53.8204 89.1161 127.319 89.1166 -21.2958 GPRESSURE: 305000 -103.566 122.798 175.749 -4.03182 90.5127 48.451 127.854 82.5383 29.2168 PRESSAVG: 305000 -27.6669 -1.17002 23.8064 -1.17002 15.866 1.2367 23.8064 1.23671 15.5041 GPRESSAVG: 305000 -27.4534 -1.07182 23.7228 -1.74684 15.8266 1.09469 23.8405 1.1807 15.4321 TIMING: 305000 CPU: 794.817, 0.00260431/step Wall: 794.817, 0.00260431/step, 7.01356 hours remaining, 204.679688 MB of memory in use. ENERGY: 305000 628.6664 1754.8773 1718.1658 98.4763 -212281.4602 18275.4894 0.0000 0.0000 34569.8886 -155235.8963 299.8080 -189805.7849 -155142.2520 299.3090 -29.6559 5.3877 561910.2424 1.2344 1.2685 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 305000 WRITING VELOCITIES TO RESTART FILE AT STEP 305000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 306000 215.459 110.443 -92.965 110.443 120.555 -62.5865 -92.965 -62.5858 55.6634 GPRESSURE: 306000 295.161 77.3183 -131.727 57.1652 109.791 -63.6973 -81.7455 -43.3841 78.2082 PRESSAVG: 306000 25.4453 11.8997 5.30756 11.8997 -11.0339 -10.1411 5.30754 -10.141 -17.7331 GPRESSAVG: 306000 25.194 12.3211 5.14211 11.7662 -11.0618 -10.0296 5.10654 -9.84647 -17.5937 TIMING: 306000 CPU: 797.41, 0.00259305/step Wall: 797.41, 0.00259305/step, 6.9825 hours remaining, 204.679688 MB of memory in use. ENERGY: 306000 611.7186 1794.8945 1728.4774 96.0828 -212548.8626 18364.7781 0.0000 0.0000 34610.1033 -155342.8078 300.1568 -189952.9111 -155254.0515 299.1473 130.5592 161.0536 560983.5347 -1.1072 -1.1538 PRESSURE: 307000 -5.48834 7.69712 -19.098 7.69778 -140.914 -103.841 -19.099 -103.842 -48.6593 GPRESSURE: 307000 34.9992 -43.3595 -34.0047 87.7778 -89.7029 -95.7957 23.7524 -158.361 -36.9297 PRESSAVG: 307000 9.92909 -8.97081 10.5574 -8.97077 42.6458 21.2657 10.5574 21.2657 -14.1561 GPRESSAVG: 307000 10.2451 -9.37707 10.8525 -8.54617 42.8387 21.1898 10.2761 20.8094 -14.5246 TIMING: 307000 CPU: 799.997, 0.00258749/step Wall: 799.997, 0.00258749/step, 6.96681 hours remaining, 204.679688 MB of memory in use. ENERGY: 307000 619.1986 1858.5995 1751.9081 111.2430 -212104.4401 18116.7275 0.0000 0.0000 34585.5210 -155061.2424 299.9436 -189646.7634 -154963.2027 299.6184 -65.0206 -30.5445 561881.6150 12.8063 12.8531 PRESSURE: 308000 -76.109 -41.8409 -80.8677 -41.8402 -99.2011 22.9665 -80.8682 22.9642 -6.15521 GPRESSURE: 308000 -58.0021 40.8055 -77.5663 -106.375 -77.8636 -34.351 -50.3499 17.2695 55.3067 PRESSAVG: 308000 15.2557 -9.1447 -10.2217 -9.14468 -20.5487 -2.81397 -10.2217 -2.81404 -0.849983 GPRESSAVG: 308000 15.0685 -9.05313 -10.4659 -9.28911 -20.7204 -3.16971 -9.92936 -2.3382 -0.785388 TIMING: 308000 CPU: 802.59, 0.00259264/step Wall: 802.59, 0.00259264/step, 6.97996 hours remaining, 204.679688 MB of memory in use. ENERGY: 308000 642.0505 1750.6684 1736.1564 102.3938 -212431.5052 18230.2371 0.0000 0.0000 34766.2990 -155203.7001 301.5114 -189969.9991 -155103.9614 299.8454 -60.4884 -26.8530 560553.5264 -2.0477 -2.1458 LDB: ============= START OF LOAD BALANCING ============== 806.52 LDB: ============== END OF LOAD BALANCING =============== 806.521 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 806.522 LDB: ============= START OF LOAD BALANCING ============== 806.781 LDB: Largest compute 5841 load 0.024329 is 20.4% of average load 0.119426 LDB: Average compute 0.001334 is 1.1% of average load 0.119426 LDB: TIME 806.785 LOAD: AVG 0.119426 MAX 0.171391 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.582 MB LDB: TIME 806.785 LOAD: AVG 0.119426 MAX 0.171391 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.605 MB LDB: TIME 806.785 LOAD: AVG 0.119426 MAX 0.171391 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.605 MB LDB: ============== END OF LOAD BALANCING =============== 806.787 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 806.791 PRESSURE: 309000 -122.124 -103.091 124.992 -103.091 -213.609 -142.781 124.992 -142.78 -266.787 GPRESSURE: 309000 -43.3602 -95.7238 -3.87363 -68.9073 -190.311 -94.4926 110.105 -157.226 -264.977 PRESSAVG: 309000 39.2392 20.8065 -31.3988 20.8065 -8.20252 1.06354 -31.3989 1.06351 -34.8038 GPRESSAVG: 309000 39.1451 21.1219 -31.6515 20.5958 -8.13015 1.14536 -31.5966 1.07482 -34.5886 TIMING: 309000 CPU: 805.19, 0.00259994/step Wall: 805.19, 0.00259994/step, 6.99891 hours remaining, 205.390625 MB of memory in use. ENERGY: 309000 594.3276 1830.5510 1720.3121 107.3424 -212196.3425 18025.8285 0.0000 0.0000 34509.8629 -155408.1179 299.2874 -189917.9808 -155319.6329 299.1332 -200.8400 -166.2159 562453.7268 -1.2557 -1.1912 PRESSURE: 310000 -173.609 164.282 6.98623 164.281 -156.6 -56.9204 6.98659 -56.9206 169.861 GPRESSURE: 310000 -96.6973 158.304 -80.3816 63.6641 -173.098 -112.867 33.6699 -10.0044 201.635 PRESSAVG: 310000 8.97401 22.8675 -20.2493 22.8675 21.2229 5.74904 -20.2493 5.74906 -22.4819 GPRESSAVG: 310000 9.3588 22.6221 -20.27 22.579 20.8335 6.07804 -19.8929 5.31314 -22.5989 TIMING: 310000 CPU: 807.78, 0.00259013/step Wall: 807.78, 0.00259013/step, 6.97176 hours remaining, 205.593750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 310000 630.3385 1783.4591 1724.1329 105.9359 -212264.8395 18236.2907 0.0000 0.0000 34570.8371 -155213.8454 299.8162 -189784.6824 -155123.0076 299.5183 -53.4491 -22.7201 562125.3937 2.5717 2.5311 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 310000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 310000 WRITING COORDINATES TO RESTART FILE AT STEP 310000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 310000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 311000 -127.384 -181.135 1.09024 -181.135 -59.0255 -6.99471 1.09041 -6.99447 -194.832 GPRESSURE: 311000 -101.984 -205.356 -9.68337 -124.602 -88.4154 68.8457 9.72178 -2.29542 -81.667 PRESSAVG: 311000 -15.713 -9.11915 -5.27527 -9.11915 8.18739 38.571 -5.27525 38.571 14.0725 GPRESSAVG: 311000 -16.0249 -8.94027 -4.86981 -8.67404 8.21393 38.8431 -5.72887 38.6447 14.3178 TIMING: 311000 CPU: 810.462, 0.00268189/step Wall: 810.462, 0.00268189/step, 7.21801 hours remaining, 205.718750 MB of memory in use. ENERGY: 311000 605.6854 1816.6932 1688.8218 100.9202 -212088.1165 18063.1670 0.0000 0.0000 34548.1464 -155264.6825 299.6194 -189812.8289 -155170.2986 299.0549 -127.0805 -90.6889 561711.4814 2.1823 2.1690 PRESSURE: 312000 -114.143 -33.4422 148.404 -33.4402 -188.331 89.8714 148.404 89.8714 -98.8962 GPRESSURE: 312000 -109.178 -12.1818 208.477 -96.0663 -144.938 24.369 94.7575 147.218 -55.8618 PRESSAVG: 312000 5.43073 24.7095 25.8161 24.7095 -17.6655 7.15477 25.8161 7.15473 13.6544 GPRESSAVG: 312000 5.42581 24.4891 25.9737 24.2852 -17.4577 6.82014 25.9033 7.23718 13.6186 TIMING: 312000 CPU: 813.053, 0.00259072/step Wall: 813.053, 0.00259072/step, 6.97192 hours remaining, 205.718750 MB of memory in use. ENERGY: 312000 648.8301 1780.8596 1726.7709 94.2523 -211937.8780 17975.1379 0.0000 0.0000 34465.7591 -155246.2682 298.9049 -189712.0273 -155155.6582 299.3765 -133.7901 -103.3260 561164.6557 0.4732 0.5289 LDB: ============= START OF LOAD BALANCING ============== 816.982 LDB: ============== END OF LOAD BALANCING =============== 816.982 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 816.984 LDB: ============= START OF LOAD BALANCING ============== 817.244 LDB: Largest compute 5841 load 0.024424 is 20.4% of average load 0.119485 LDB: Average compute 0.001334 is 1.1% of average load 0.119485 LDB: TIME 817.248 LOAD: AVG 0.119485 MAX 0.170663 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.473 MB LDB: TIME 817.248 LOAD: AVG 0.119485 MAX 0.170663 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.652 MB LDB: TIME 817.248 LOAD: AVG 0.119485 MAX 0.170663 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.652 MB LDB: ============== END OF LOAD BALANCING =============== 817.25 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 817.255 PRESSURE: 313000 223.896 -41.4631 -50.9522 -41.4628 316.785 -165.627 -50.9539 -165.628 74.7577 GPRESSURE: 313000 308.986 -72.6666 -173.017 -91.8018 362.816 -218.885 -0.921261 -132.141 47.3871 PRESSAVG: 313000 -45.8219 28.5197 56.6314 28.5197 12.4694 33.6967 56.6314 33.6967 44.3545 GPRESSAVG: 313000 -45.6717 28.5494 56.4955 28.2938 12.3911 33.6499 56.6535 33.3056 44.4363 TIMING: 313000 CPU: 815.657, 0.00260471/step Wall: 815.657, 0.00260471/step, 7.00883 hours remaining, 206.160156 MB of memory in use. ENERGY: 313000 587.8089 1872.5837 1730.6082 98.6046 -213003.8397 18672.9701 0.0000 0.0000 34645.4919 -155395.7723 300.4637 -190041.2642 -155302.1434 299.1265 205.1461 239.7297 559906.1252 3.6673 3.7186 PRESSURE: 314000 36.2116 111.285 -209.106 111.285 -47.0703 137.578 -209.107 137.578 371.618 GPRESSURE: 314000 44.2941 101.409 -164.639 128.579 6.20913 118.916 -224.694 110.06 402.421 PRESSAVG: 314000 28.3378 11.4089 -36.5679 11.4089 -32.1311 9.08235 -36.5679 9.08241 -3.53314 GPRESSAVG: 314000 28.3762 11.2835 -36.6489 11.9706 -32.2751 8.62902 -36.1743 9.66155 -3.27115 TIMING: 314000 CPU: 818.254, 0.00259661/step Wall: 818.254, 0.00259661/step, 6.98631 hours remaining, 206.160156 MB of memory in use. ENERGY: 314000 558.8157 1802.7093 1729.4862 105.6874 -212910.2310 18602.1603 0.0000 0.0000 34428.9404 -155682.4316 298.5856 -190111.3720 -155582.7283 298.3615 120.2532 150.9746 560025.7858 -2.4421 -2.3900 PRESSURE: 315000 -75.0737 -54.2875 34.4509 -54.2875 51.3949 -143.087 34.4504 -143.088 162.765 GPRESSURE: 315000 -114.609 -82.6191 14.924 12.2878 76.37 -90.6306 39.7289 -126.131 270.858 PRESSAVG: 315000 -10.2702 14.054 -7.70391 14.054 8.14432 -14.4018 -7.70393 -14.4018 18.767 GPRESSAVG: 315000 -10.1279 13.7234 -7.54271 14.5073 8.23166 -13.9334 -8.4018 -14.5613 18.6255 TIMING: 315000 CPU: 820.852, 0.00259813/step Wall: 820.852, 0.00259813/step, 6.98969 hours remaining, 206.160156 MB of memory in use. ENERGY: 315000 582.1235 1802.3089 1720.5742 101.7789 -212217.9191 18293.0915 0.0000 0.0000 34470.3612 -155247.6810 298.9448 -189718.0422 -155158.6966 298.5217 46.3620 77.5396 561152.2591 5.5470 5.5764 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 315000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 315000 WRITING COORDINATES TO RESTART FILE AT STEP 315000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 315000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 316000 -155.352 -157.465 -54.1513 -157.466 -275.823 59.7034 -54.1506 59.7057 -210.936 GPRESSURE: 316000 -143.601 -170.728 9.09872 -112.05 -260.207 65.4346 -33.2877 -19.1472 -130.413 PRESSAVG: 316000 -4.34818 16.9554 -0.886726 16.9554 -0.460778 -10.3303 -0.886691 -10.3303 9.45012 GPRESSAVG: 316000 -4.35324 16.8503 -1.18474 16.7767 -0.276163 -10.5236 -0.0548037 -10.7091 9.23033 TIMING: 316000 CPU: 824.363, 0.00351133/step Wall: 824.363, 0.00351133/step, 9.44549 hours remaining, 206.160156 MB of memory in use. ENERGY: 316000 597.5638 1781.0347 1728.4415 108.6299 -212448.4845 18102.6327 0.0000 0.0000 34763.9557 -155366.2263 301.4911 -190130.1820 -155271.0706 299.2724 -214.0368 -178.0736 563098.2755 1.5471 1.5336 LDB: ============= START OF LOAD BALANCING ============== 828.295 LDB: ============== END OF LOAD BALANCING =============== 828.295 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 828.297 LDB: ============= START OF LOAD BALANCING ============== 828.557 LDB: Largest compute 5841 load 0.024731 is 20.7% of average load 0.119471 LDB: Average compute 0.001335 is 1.1% of average load 0.119471 LDB: TIME 828.561 LOAD: AVG 0.119471 MAX 0.171141 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.613 MB LDB: TIME 828.561 LOAD: AVG 0.119471 MAX 0.171141 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.816 MB LDB: TIME 828.561 LOAD: AVG 0.119471 MAX 0.171141 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.816 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 828.563 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 828.568 PRESSURE: 317000 105.305 8.03973 151.44 8.03877 32.4847 -109.897 151.439 -109.897 -81.5191 GPRESSURE: 317000 172.857 14.298 110.558 59.687 76.8314 -43.8176 102.953 -85.6059 -79.7523 PRESSAVG: 317000 -8.39526 -2.23566 13.2138 -2.23568 17.2831 -2.13406 13.2138 -2.13405 13.3579 GPRESSAVG: 317000 -8.15812 -1.86621 13.1587 -2.83938 17.0973 -2.27978 13.4171 -1.56735 13.3371 TIMING: 317000 CPU: 826.97, 0.00260688/step Wall: 826.97, 0.00260688/step, 7.01178 hours remaining, 207.003906 MB of memory in use. ENERGY: 317000 613.4453 1741.2107 1735.0953 108.0297 -212105.9598 18324.2898 0.0000 0.0000 34484.4128 -155099.4762 299.0667 -189583.8890 -155006.7058 299.4674 18.7569 56.6453 560684.7000 7.4153 7.4254 PRESSURE: 318000 -98.3695 -112.964 105.325 -112.965 162.595 -101.178 105.324 -101.18 36.6382 GPRESSURE: 318000 1.17848 -79.6782 160.492 -74.7346 124.7 -98.3427 147.704 -81.1839 71.0418 PRESSAVG: 318000 -4.93968 -7.46251 -4.36078 -7.46251 21.4352 18.3241 -4.36076 18.3241 5.11713 GPRESSAVG: 318000 -4.87129 -7.2103 -3.91346 -7.15028 21.3578 18.2126 -4.72507 17.9895 5.27547 TIMING: 318000 CPU: 829.567, 0.00259716/step Wall: 829.567, 0.00259716/step, 6.98491 hours remaining, 207.292969 MB of memory in use. ENERGY: 318000 591.1972 1812.6681 1685.5410 90.2698 -212581.2926 18404.3289 0.0000 0.0000 34597.5201 -155399.7676 300.0476 -189997.2877 -155312.0911 299.2251 33.6213 65.6402 561997.8123 7.2042 7.2540 PRESSURE: 319000 40.8905 -91.2608 121.733 -91.2605 -7.62293 -86.2629 121.733 -86.2621 -197.606 GPRESSURE: 319000 92.3781 -71.6919 181.586 -117.113 26.1148 -105.361 69.2195 69.0344 -184.111 PRESSAVG: 319000 17.0251 -20.7137 -0.124717 -20.7137 -20.7967 -20.2958 -0.124707 -20.2958 -3.28948 GPRESSAVG: 319000 16.9147 -20.9095 -0.0234786 -20.6647 -20.6278 -20.3179 0.00547986 -19.7641 -3.51988 TIMING: 319000 CPU: 832.164, 0.00259677/step Wall: 832.164, 0.00259677/step, 6.98314 hours remaining, 207.292969 MB of memory in use. ENERGY: 319000 610.0155 1747.0836 1743.1078 92.1920 -212003.6225 17997.2509 0.0000 0.0000 34341.3555 -155472.6172 297.8260 -189813.9727 -155372.5106 299.1020 -54.7794 -21.8726 560923.9693 -2.3537 -2.4110 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 320000 WRITING COORDINATES TO RESTART FILE AT STEP 320000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 320000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 320000 -45.8984 108.736 35.4586 108.737 62.9681 -134.43 35.4589 -134.43 -116.692 GPRESSURE: 320000 20.5753 187.319 22.3232 22.5861 39.9346 -222.907 -46.5771 -148.161 -62.3413 PRESSAVG: 320000 1.05644 -21.529 7.22919 -21.5289 15.8118 -6.36212 7.22918 -6.36217 -14.796 GPRESSAVG: 320000 1.16523 -21.2496 7.40266 -21.9217 15.4883 -5.92694 6.96575 -6.83691 -14.4927 TIMING: 320000 CPU: 834.773, 0.00260852/step Wall: 834.773, 0.00260852/step, 7.01402 hours remaining, 207.417969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 320000 593.2940 1782.9814 1728.0240 93.5420 -212698.3598 18327.2506 0.0000 0.0000 34613.5948 -155559.6730 300.1870 -190173.2678 -155468.8077 299.1944 -33.2075 -0.6105 562425.9253 0.6907 0.7203 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 320000 LDB: ============= START OF LOAD BALANCING ============== 838.708 LDB: ============== END OF LOAD BALANCING =============== 838.708 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 838.71 LDB: ============= START OF LOAD BALANCING ============== 838.971 LDB: Largest compute 5841 load 0.024609 is 20.6% of average load 0.119496 LDB: Average compute 0.001333 is 1.1% of average load 0.119496 LDB: TIME 838.975 LOAD: AVG 0.119496 MAX 0.169805 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.852 MB LDB: TIME 838.975 LOAD: AVG 0.119496 MAX 0.169805 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.055 MB LDB: TIME 838.975 LOAD: AVG 0.119496 MAX 0.169805 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.055 MB LDB: ============== END OF LOAD BALANCING =============== 838.977 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 838.981 PRESSURE: 321000 -16.1703 -31.927 22.8622 -31.9268 -3.58205 -153.962 22.8616 -153.962 92.726 GPRESSURE: 321000 35.9368 -120.304 -25.7341 24.1691 36.7244 -164.27 24.6572 -157.241 99.3796 PRESSAVG: 321000 -4.54119 8.20084 1.975 8.20089 8.94157 -11.3884 1.97501 -11.3884 27.3955 GPRESSAVG: 321000 -4.67904 8.23185 2.12479 8.36107 9.36631 -11.6029 2.00957 -11.0107 27.2896 TIMING: 321000 CPU: 837.389, 0.00261626/step Wall: 837.389, 0.00261626/step, 7.0341 hours remaining, 206.113281 MB of memory in use. ENERGY: 321000 602.6833 1783.0451 1739.7482 99.4906 -212609.0063 18344.4977 0.0000 0.0000 34497.0729 -155542.4684 299.1765 -190039.5413 -155453.5912 298.4741 24.3246 57.3469 561994.5287 10.5986 10.6589 PRESSURE: 322000 -136.497 55.2649 23.9535 55.2641 -241.407 25.6064 23.954 25.6059 -128.16 GPRESSURE: 322000 -108.708 -6.11565 40.295 165.534 -231.243 10.7039 13.856 -11.8357 -61.7944 PRESSAVG: 322000 -25.1406 -0.700719 5.23261 -0.700688 16.4681 2.33465 5.23258 2.33468 -6.39924 GPRESSAVG: 322000 -24.9666 -1.27405 5.0972 -0.459731 16.1101 2.17129 5.7229 2.67297 -6.20469 TIMING: 322000 CPU: 839.989, 0.00260057/step Wall: 839.989, 0.00260057/step, 6.99121 hours remaining, 206.113281 MB of memory in use. ENERGY: 322000 588.5169 1763.8712 1715.6080 96.9509 -212425.6268 18056.9338 0.0000 0.0000 34383.8281 -155819.9179 298.1944 -190203.7460 -155724.7757 298.4757 -168.6879 -133.9154 562785.1527 -5.0239 -5.0204 PRESSURE: 323000 -35.1929 7.98839 -65.4952 7.987 38.7765 -70.4062 -65.4953 -70.4064 65.1394 GPRESSURE: 323000 5.7934 79.1543 -12.8034 -34.8498 47.7606 -0.240244 -2.68021 -103.883 117.011 PRESSAVG: 323000 35.4233 -15.5858 19.0372 -15.5858 9.93553 5.52811 19.0372 5.52819 -23.1776 GPRESSAVG: 323000 35.595 -15.298 19.1683 -15.7924 10.0416 5.78254 18.6521 5.24122 -23.4158 TIMING: 323000 CPU: 842.588, 0.00259891/step Wall: 842.588, 0.00259891/step, 6.98603 hours remaining, 206.113281 MB of memory in use. ENERGY: 323000 600.5741 1793.8137 1738.8169 105.5816 -212400.8495 18363.4379 0.0000 0.0000 34319.8150 -155478.8102 297.6392 -189798.6253 -155388.9996 298.3245 22.9077 56.8549 562520.2267 7.3937 7.4070 PRESSURE: 324000 97.5102 132.679 119.462 132.678 -223.137 67.0155 119.462 67.0148 -50.4521 GPRESSURE: 324000 133.425 196.676 97.0218 202.015 -136.183 21.8612 18.2824 48.3064 -74.7169 PRESSAVG: 324000 3.43758 -0.231441 -4.41137 -0.231408 4.94825 8.50531 -4.41134 8.5053 -15.139 GPRESSAVG: 324000 3.33776 -0.113 -4.56847 -0.444762 4.92003 8.46286 -4.41678 8.95464 -14.9256 TIMING: 324000 CPU: 845.183, 0.00259446/step Wall: 845.183, 0.00259446/step, 6.97333 hours remaining, 206.113281 MB of memory in use. ENERGY: 324000 592.7556 1844.5875 1737.4512 105.3960 -212628.1347 18123.4125 0.0000 0.0000 34658.5927 -155565.9391 300.5773 -190224.5318 -155471.7655 299.1128 -58.6931 -25.8252 560578.5648 -2.2511 -2.2226 LDB: ============= START OF LOAD BALANCING ============== 849.114 LDB: ============== END OF LOAD BALANCING =============== 849.114 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 849.116 LDB: ============= START OF LOAD BALANCING ============== 849.375 LDB: Largest compute 5841 load 0.024412 is 20.4% of average load 0.119484 LDB: Average compute 0.001339 is 1.1% of average load 0.119484 LDB: TIME 849.378 LOAD: AVG 0.119484 MAX 0.1694 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.305 MB LDB: TIME 849.379 LOAD: AVG 0.119484 MAX 0.1694 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.359 MB LDB: TIME 849.379 LOAD: AVG 0.119484 MAX 0.1694 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.359 MB LDB: ============== END OF LOAD BALANCING =============== 849.381 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 849.385 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 325000 WRITING COORDINATES TO RESTART FILE AT STEP 325000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 325000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 325000 88.6242 -83.5257 34.081 -83.5252 -190.004 98.7431 34.0823 98.7431 34.7304 GPRESSURE: 325000 148.201 -81.6983 23.9763 -55.7056 -239.816 46.9206 49.1577 -12.2444 116.973 PRESSAVG: 325000 4.7812 -8.55509 1.67089 -8.5551 -35.0611 7.2228 1.67092 7.22282 19.2422 GPRESSAVG: 325000 4.7537 -8.1663 1.11685 -8.53251 -35.0803 7.62612 1.6104 6.51464 19.2836 TIMING: 325000 CPU: 847.871, 0.00268832/step Wall: 847.871, 0.00268832/step, 7.22486 hours remaining, 205.527344 MB of memory in use. ENERGY: 325000 611.1843 1848.0308 1710.6302 112.2348 -212664.6761 18440.9932 0.0000 0.0000 34383.7209 -155557.8819 298.1935 -189941.6028 -155468.1493 299.1753 -22.2166 8.4526 561426.7339 -3.6792 -3.6810 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 325000 PRESSURE: 326000 -379.414 29.6853 -4.79456 29.6843 63.0652 5.71757 -4.79509 5.71681 -112.76 GPRESSURE: 326000 -340.669 -2.93216 46.0366 77.0628 68.8021 -40.3845 35.8432 -43.5267 -59.4751 PRESSAVG: 326000 3.17767 -0.202683 34.7359 -0.202673 19.3892 2.26182 34.7358 2.26181 -9.57083 GPRESSAVG: 326000 3.50836 -0.437733 34.8609 -0.0203056 19.4856 1.66539 34.9528 2.48239 -9.65208 TIMING: 326000 CPU: 850.461, 0.00258964/step Wall: 850.461, 0.00258964/step, 6.95894 hours remaining, 205.527344 MB of memory in use. ENERGY: 326000 603.8138 1793.5378 1742.1845 113.6710 -212065.1495 18002.2090 0.0000 0.0000 34587.9117 -155221.8217 299.9643 -189809.7334 -155134.7857 299.1948 -143.0361 -110.4474 560737.0994 4.3320 4.4473 PRESSURE: 327000 93.1558 -69.0435 -62.5146 -69.0432 1.12012 103.889 -62.5144 103.889 173.679 GPRESSURE: 327000 160.053 -67.2687 -114.21 -128.597 -10.7511 121.673 -52.3407 125.579 234.189 PRESSAVG: 327000 -13.662 -26.6613 8.76307 -26.6613 10.1261 7.72779 8.76306 7.72776 9.05646 GPRESSAVG: 327000 -13.7466 -26.8934 9.11561 -26.5598 10.2985 8.1692 8.45279 7.58723 9.05553 TIMING: 327000 CPU: 853.052, 0.00259085/step Wall: 853.052, 0.00259085/step, 6.96147 hours remaining, 205.527344 MB of memory in use. ENERGY: 327000 611.1757 1800.6084 1738.6589 107.7947 -212517.4451 18427.2138 0.0000 0.0000 34426.4671 -155405.5263 298.5642 -189831.9934 -155317.2875 299.4978 89.3182 127.8303 561676.1364 1.8402 1.8692 PRESSURE: 328000 -97.0992 76.0155 -94.1796 76.0154 -15.83 -2.37153 -94.1797 -2.3721 171.345 GPRESSURE: 328000 20.7529 117.959 -157.914 108.246 -14.9987 -61.9977 -116.097 -3.54779 169.522 PRESSAVG: 328000 42.1859 29.6353 -17.569 29.6354 -13.395 -8.04523 -17.569 -8.04525 -12.8718 GPRESSAVG: 328000 42.2489 29.3461 -17.6101 29.6442 -13.7998 -8.51848 -17.2327 -7.88977 -12.6889 TIMING: 328000 CPU: 855.64, 0.00258818/step Wall: 855.64, 0.00258818/step, 6.95358 hours remaining, 205.527344 MB of memory in use. ENERGY: 328000 583.3145 1862.2069 1699.5583 103.5944 -212371.4254 18356.4684 0.0000 0.0000 34493.8058 -155272.4771 299.1482 -189766.2830 -155178.4178 299.2634 19.4719 58.4253 562112.4085 5.3063 5.2534 LDB: ============= START OF LOAD BALANCING ============== 859.573 LDB: ============== END OF LOAD BALANCING =============== 859.573 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 859.574 LDB: ============= START OF LOAD BALANCING ============== 859.834 LDB: Largest compute 5841 load 0.024933 is 20.9% of average load 0.119407 LDB: Average compute 0.001332 is 1.1% of average load 0.119407 LDB: TIME 859.838 LOAD: AVG 0.119407 MAX 0.17217 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.352 MB LDB: TIME 859.839 LOAD: AVG 0.119407 MAX 0.17217 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.406 MB LDB: TIME 859.839 LOAD: AVG 0.119407 MAX 0.17217 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.406 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 859.841 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 859.845 PRESSURE: 329000 -40.3624 73.6496 35.3635 73.6495 277.275 34.6163 35.364 34.6154 161.09 GPRESSURE: 329000 -44.6112 76.3778 60.4023 -3.30213 296.386 -13.4044 65.9368 -25.0013 250.13 PRESSAVG: 329000 39.6935 -6.45984 -9.45687 -6.45991 -40.3426 -28.8167 -9.45689 -28.8167 1.86532 GPRESSAVG: 329000 39.6085 -6.6798 -9.17197 -6.35985 -40.238 -28.1233 -9.50207 -28.54 1.74961 TIMING: 329000 CPU: 858.249, 0.00260883/step Wall: 858.249, 0.00260883/step, 7.00834 hours remaining, 204.109375 MB of memory in use. ENERGY: 329000 599.5382 1772.3566 1710.6450 109.0052 -212499.4150 18434.5098 0.0000 0.0000 34679.7532 -155193.6071 300.7608 -189873.3603 -155105.2399 299.7342 132.6676 167.3016 562054.9517 0.4054 0.3734 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 330000 WRITING COORDINATES TO RESTART FILE AT STEP 330000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 330000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 330000 -79.4611 3.35405 -146.704 3.35332 -95.5879 -58.0153 -146.704 -58.0152 148.937 GPRESSURE: 330000 -18.3093 15.145 -83.2978 43.2533 -43.1861 -105.963 -177.982 -62.3711 126.263 PRESSAVG: 330000 -35.7039 -9.6232 -42.6589 -9.62323 22.7304 20.0121 -42.6589 20.0122 27.8756 GPRESSAVG: 330000 -35.5646 -9.15354 -42.7754 -9.7367 22.3798 19.7049 -43.0532 19.8238 27.9313 TIMING: 330000 CPU: 860.897, 0.00264837/step Wall: 860.897, 0.00264837/step, 7.11383 hours remaining, 204.109375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 330000 548.2284 1821.6344 1737.4144 91.8572 -212322.0045 18314.2345 0.0000 0.0000 34524.4052 -155284.2305 299.4135 -189808.6356 -155191.6241 299.6897 -8.7040 21.5893 562979.4208 4.9674 4.9155 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 330000 PRESSURE: 331000 50.0965 126.62 -23.9039 126.62 211.622 70.5019 -23.9041 70.5023 -148.464 GPRESSURE: 331000 91.3535 60.2543 21.3413 155.218 177.35 77.6915 -82.7702 46.3945 -55.3527 PRESSAVG: 331000 -4.84669 -5.09981 -9.6188 -5.09979 -25.5378 -35.9842 -9.61882 -35.9842 32.1881 GPRESSAVG: 331000 -4.5742 -5.16541 -9.64956 -5.03476 -25.4918 -35.7678 -9.64448 -35.6428 31.893 TIMING: 331000 CPU: 863.487, 0.0025902/step Wall: 863.487, 0.0025902/step, 6.95685 hours remaining, 204.109375 MB of memory in use. ENERGY: 331000 594.9946 1718.7582 1717.0730 98.7083 -212044.4176 18163.7776 0.0000 0.0000 34390.3936 -155360.7122 298.2513 -189751.1058 -155268.0860 298.9939 37.7517 71.1168 561112.3589 0.6012 0.6090 PRESSURE: 332000 -257.549 -115.695 -92.6196 -115.695 -127.141 142.713 -92.6208 142.714 90.4633 GPRESSURE: 332000 -181.409 -74.1131 -114.48 -183.25 -118.904 82.5058 -106.961 133.139 105.387 PRESSAVG: 332000 5.18846 10.6752 -30.367 10.6751 17.1755 0.946798 -30.3671 0.94675 -7.93397 GPRESSAVG: 332000 5.01173 10.0783 -30.2976 10.6394 17.0374 0.997484 -30.0297 0.377402 -7.93463 TIMING: 332000 CPU: 866.074, 0.00258718/step Wall: 866.074, 0.00258718/step, 6.94802 hours remaining, 204.109375 MB of memory in use. ENERGY: 332000 585.4392 1735.3906 1731.7918 104.1522 -212280.3812 18281.1643 0.0000 0.0000 34715.5494 -155126.8937 301.0712 -189842.4432 -155030.8393 299.7495 -98.0756 -64.9753 563389.3908 4.8100 4.7048 LDB: ============= START OF LOAD BALANCING ============== 870.006 LDB: ============== END OF LOAD BALANCING =============== 870.006 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 870.008 LDB: ============= START OF LOAD BALANCING ============== 870.269 LDB: Largest compute 5840 load 0.023792 is 19.9% of average load 0.119552 LDB: Average compute 0.001337 is 1.1% of average load 0.119552 LDB: TIME 870.273 LOAD: AVG 0.119552 MAX 0.169294 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.164 MB LDB: TIME 870.273 LOAD: AVG 0.119552 MAX 0.169294 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.219 MB LDB: TIME 870.274 LOAD: AVG 0.119552 MAX 0.169294 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.219 MB LDB: ============== END OF LOAD BALANCING =============== 870.275 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 870.28 PRESSURE: 333000 97.2635 146.523 50.8907 146.523 67.4257 -101.155 50.8914 -101.156 164.576 GPRESSURE: 333000 163.41 72.3336 84.8119 103.952 85.796 -84.859 -75.2931 -121.511 181.276 PRESSAVG: 333000 -13.9974 -5.56097 -1.70416 -5.56101 13.1285 34.4874 -1.70418 34.4874 11.032 GPRESSAVG: 333000 -13.8998 -5.38805 -1.32995 -5.2541 13.3018 34.5782 -2.21137 34.9012 10.7354 TIMING: 333000 CPU: 868.686, 0.00261126/step Wall: 868.686, 0.00261126/step, 7.01196 hours remaining, 207.386719 MB of memory in use. ENERGY: 333000 585.1711 1787.3741 1740.1674 107.4590 -212250.4063 18504.5640 0.0000 0.0000 34430.1175 -155095.5532 298.5958 -189525.6707 -154998.9742 299.9081 109.7550 143.4941 562224.4631 3.3877 3.3791 PRESSURE: 334000 -166.732 -238.055 -139.773 -238.054 -90.9939 54.7858 -139.774 54.7875 -179.838 GPRESSURE: 334000 -171.051 -177.995 -122.983 -185.503 -61.0304 74.6811 -152.483 9.42808 -99.6046 PRESSAVG: 334000 21.2586 -2.96559 -6.82802 -2.96559 -15.2509 -5.86709 -6.82802 -5.86712 -14.0804 GPRESSAVG: 334000 21.2753 -2.92094 -7.25108 -2.98225 -15.2202 -5.92095 -6.18766 -5.94281 -14.2688 TIMING: 334000 CPU: 871.281, 0.00259524/step Wall: 871.281, 0.00259524/step, 6.96823 hours remaining, 207.589844 MB of memory in use. ENERGY: 334000 612.9606 1750.1549 1731.0319 112.1854 -211900.4694 17884.3092 0.0000 0.0000 34642.6196 -155167.2078 300.4388 -189809.8274 -155077.2726 300.1388 -145.8547 -110.5620 561669.5786 -2.6909 -2.7379 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 335000 WRITING COORDINATES TO RESTART FILE AT STEP 335000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 335000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 335000 190.228 48.3885 -88.8482 48.3881 -96.1441 173.714 -88.8482 173.716 57.6285 GPRESSURE: 335000 220.408 100.534 -235.242 23.9232 -26.1809 215.057 39.0079 168.75 56.7323 PRESSAVG: 335000 -15.5594 -0.882538 11.987 -0.882506 41.1892 6.09881 11.987 6.09883 -23.8664 GPRESSAVG: 335000 -15.7663 -0.606701 12.5697 -0.889499 41.3483 6.30219 11.5351 5.96237 -23.54 TIMING: 335000 CPU: 873.889, 0.00260823/step Wall: 873.889, 0.00260823/step, 7.00237 hours remaining, 207.648438 MB of memory in use. ENERGY: 335000 583.0819 1804.1001 1730.7642 88.3222 -211730.2837 18167.8427 0.0000 0.0000 34362.0004 -154994.1722 298.0051 -189356.1726 -154906.5941 300.0446 50.5708 83.6531 561978.9708 0.5878 0.6807 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 335000 PRESSURE: 336000 -167.818 -94.0939 -151.616 -94.0921 -103.793 -119.686 -151.616 -119.688 -91.2333 GPRESSURE: 336000 -143.456 -52.7276 -59.085 -158.253 -70.6352 -183.948 -167.353 -20.0654 -46.0072 PRESSAVG: 336000 13.1484 -12.0271 -12.4314 -12.0271 -9.28179 11.4704 -12.4314 11.4704 -15.2242 GPRESSAVG: 336000 13.127 -12.281 -12.8949 -11.9175 -9.23575 11.2956 -12.551 11.2674 -15.3926 TIMING: 336000 CPU: 876.479, 0.00258945/step Wall: 876.479, 0.00258945/step, 6.95123 hours remaining, 207.648438 MB of memory in use. ENERGY: 336000 631.2890 1825.8469 1731.3234 102.4930 -212189.2674 18206.4487 0.0000 0.0000 34607.7352 -155084.1313 300.1362 -189691.8665 -154985.0832 300.0220 -120.9480 -86.6995 562393.8749 -3.7859 -3.8338 LDB: ============= START OF LOAD BALANCING ============== 880.41 LDB: ============== END OF LOAD BALANCING =============== 880.41 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 880.412 LDB: ============= START OF LOAD BALANCING ============== 880.672 LDB: Largest compute 5841 load 0.023107 is 19.3% of average load 0.119560 LDB: Average compute 0.001335 is 1.1% of average load 0.119560 LDB: TIME 880.675 LOAD: AVG 0.11956 MAX 0.1693 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.559 MB LDB: TIME 880.675 LOAD: AVG 0.11956 MAX 0.1693 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.762 MB LDB: TIME 880.676 LOAD: AVG 0.11956 MAX 0.1693 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.762 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 880.678 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 880.682 PRESSURE: 337000 9.01481 37.8177 -83.1864 37.8177 153.87 190.605 -83.1858 190.605 -127.98 GPRESSURE: 337000 94.0342 82.0129 -44.6464 -56.1725 137.154 107.13 -58.9727 249.603 -99.6509 PRESSAVG: 337000 30.9679 1.96389 -29.8993 1.96384 -0.333566 -13.2808 -29.8992 -13.2808 -24.5793 GPRESSAVG: 337000 30.967 2.13691 -29.3647 2.00574 -0.520999 -13.178 -29.783 -13.0272 -24.5691 TIMING: 337000 CPU: 879.082, 0.00260356/step Wall: 879.082, 0.00260356/step, 6.98839 hours remaining, 206.160156 MB of memory in use. ENERGY: 337000 610.3396 1803.3221 1759.7835 115.3408 -212308.6126 18319.1679 0.0000 0.0000 34441.1438 -155259.5149 298.6915 -189700.6586 -155163.4096 299.8056 11.6349 43.8458 561626.1578 2.0183 1.9590 PRESSURE: 338000 -80.062 -130.703 -23.2685 -130.703 -179.729 138.684 -23.2687 138.686 30.1672 GPRESSURE: 338000 -114.711 -202.819 -108.581 -112.611 -129.575 57.048 -18.1989 142.467 106.197 PRESSAVG: 338000 -9.50376 -4.6299 9.34808 -4.62992 16.3031 -21.9079 9.34809 -21.9079 12.5149 GPRESSAVG: 338000 -9.60797 -4.59339 9.07715 -4.85504 16.4624 -21.8778 9.36744 -22.1404 12.4337 TIMING: 338000 CPU: 881.667, 0.00258454/step Wall: 881.667, 0.00258454/step, 6.93662 hours remaining, 206.503906 MB of memory in use. ENERGY: 338000 620.9355 1795.4964 1746.8586 110.2929 -212473.9523 18174.3413 0.0000 0.0000 34344.2884 -155681.7393 297.8515 -190026.0278 -155588.0285 298.6548 -76.5412 -46.0293 561321.0882 6.4381 6.4294 PRESSURE: 339000 107.967 224.47 194.465 224.469 -294.288 -12.6866 194.465 -12.6866 159.14 GPRESSURE: 339000 177.736 169.652 237.714 288.981 -314.768 -95.8768 107.268 -6.54841 212.404 PRESSAVG: 339000 -14.1519 -13.9245 28.4645 -13.9245 14.2595 -27.0151 28.4645 -27.0151 5.26266 GPRESSAVG: 339000 -14.2232 -13.9691 28.8154 -13.7806 14.2826 -27.2001 28.3254 -26.6752 5.33105 TIMING: 339000 CPU: 884.257, 0.00259063/step Wall: 884.257, 0.00259063/step, 6.95225 hours remaining, 206.503906 MB of memory in use. ENERGY: 339000 616.0126 1766.2146 1737.4285 95.2018 -211968.3593 18170.5431 0.0000 0.0000 34521.4203 -155061.5384 299.3877 -189582.9587 -154962.1958 299.0614 -9.0603 25.1240 561207.6603 1.7901 1.7968 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 340000 WRITING COORDINATES TO RESTART FILE AT STEP 340000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 340000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 340000 204.872 -158.389 -54.7164 -158.388 56.9392 -223.019 -54.7162 -223.018 -35.6491 GPRESSURE: 340000 228.994 -155.486 -43.5724 -163.234 60.8072 -117.534 16.9062 -280.95 23.4912 PRESSAVG: 340000 6.92205 15.4713 -2.59219 15.4713 -17.7596 -6.81176 -2.59219 -6.81172 26.5422 GPRESSAVG: 340000 6.8547 15.7301 -3.06344 15.0341 -18.0751 -6.87191 -2.06736 -7.00234 26.8337 TIMING: 340000 CPU: 886.911, 0.00265389/step Wall: 886.911, 0.00265389/step, 7.12127 hours remaining, 206.488281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 340000 576.3726 1776.7593 1739.8861 99.6544 -212202.8355 18387.7957 0.0000 0.0000 34571.8791 -155050.4883 299.8253 -189622.3674 -154960.1376 300.2810 75.3874 104.4310 562024.3019 5.2349 5.2044 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 340000 LDB: ============= START OF LOAD BALANCING ============== 890.843 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 890.843 LDB: =============== DONE WITH MIGRATION ================ 890.845 LDB: ============= START OF LOAD BALANCING ============== 891.105 LDB: Largest compute 5840 load 0.023618 is 19.8% of average load 0.119512 LDB: Average compute 0.001341 is 1.1% of average load 0.119512 LDB: TIME 891.108 LOAD: AVG 0.119512 MAX 0.169861 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.773 MB LDB: TIME 891.108 LOAD: AVG 0.119512 MAX 0.169861 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.773 MB LDB: TIME 891.109 LOAD: AVG 0.119512 MAX 0.169861 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.773 MB LDB: ============== END OF LOAD BALANCING =============== 891.11 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 891.115 PRESSURE: 341000 174.17 -123.476 -120.712 -123.474 -155.559 93.4637 -120.713 93.4642 69.3131 GPRESSURE: 341000 177.95 -85.7407 -119.945 -130.521 -69.1475 -42.7738 -122.952 57.6619 76.5733 PRESSAVG: 341000 32.2859 19.9315 11.4328 19.9315 -27.6292 -25.0083 11.4328 -25.0083 15.1751 GPRESSAVG: 341000 32.1753 19.7456 11.845 19.9745 -27.5532 -25.1017 10.8222 -24.8682 14.9826 TIMING: 341000 CPU: 889.513, 0.00260167/step Wall: 889.513, 0.00260167/step, 6.98042 hours remaining, 205.972656 MB of memory in use. ENERGY: 341000 574.6691 1754.5900 1712.1995 100.8156 -212282.2996 18289.0816 0.0000 0.0000 34497.9312 -155353.0126 299.1839 -189850.9438 -155254.5974 299.7281 29.3082 61.7919 562483.4726 6.6106 6.5349 PRESSURE: 342000 -250.956 77.7614 -22.2916 77.7609 -224.449 -47.3222 -22.2908 -47.3229 115.725 GPRESSURE: 342000 -256.959 45.8022 -87.1779 122.595 -152.029 -98.3056 -31.8568 2.96641 131.803 PRESSAVG: 342000 -11.5653 9.23423 -23.2984 9.23422 9.45524 -0.00203041 -23.2984 -0.00197539 -20.5446 GPRESSAVG: 342000 -11.305 9.00225 -23.4824 9.57942 9.21469 0.100409 -23.1937 0.184059 -20.5922 TIMING: 342000 CPU: 892.098, 0.00258484/step Wall: 892.098, 0.00258484/step, 6.93456 hours remaining, 206.175781 MB of memory in use. ENERGY: 342000 618.7008 1841.0007 1711.0311 100.4942 -211515.4862 17923.6311 0.0000 0.0000 34433.6835 -154886.9448 298.6268 -189320.6283 -154791.3552 299.6972 -119.8933 -92.3953 563244.5165 -7.5515 -7.5608 PRESSURE: 343000 33.8659 -3.36793 -15.0937 -3.36772 -67.4129 181.764 -15.0941 181.764 -115.582 GPRESSURE: 343000 68.1629 83.1977 14.6469 69.7404 -55.3848 217.37 -45.0424 107.478 -63.9386 PRESSAVG: 343000 10.9273 -16.4946 23.5394 -16.4946 -16.6544 16.6078 23.5393 16.6078 4.12017 GPRESSAVG: 343000 10.6367 -16.2324 23.7714 -16.6852 -16.5686 16.7171 23.7617 16.3913 4.22094 TIMING: 343000 CPU: 894.677, 0.00257935/step Wall: 894.677, 0.00257935/step, 6.91912 hours remaining, 206.175781 MB of memory in use. ENERGY: 343000 589.5585 1814.5907 1739.4630 103.0375 -212258.7216 18226.1419 0.0000 0.0000 34811.5112 -154974.4188 301.9035 -189785.9300 -154881.3097 300.4552 -49.7097 -17.0535 563097.1056 -0.5356 -0.5703 PRESSURE: 344000 -103.652 30.937 -111.574 30.9383 102.024 13.5087 -111.574 13.5087 200.488 GPRESSURE: 344000 5.67957 61.7063 -116.279 -55.1722 86.1722 36.3703 -87.9241 125.336 207.946 PRESSAVG: 344000 25.0251 21.6641 -24.0526 21.6641 -3.05969 19.0718 -24.0527 19.0719 -19.5399 GPRESSAVG: 344000 25.009 21.607 -24.5303 21.4511 -3.26111 19.3938 -24.1378 19.0647 -19.3324 TIMING: 344000 CPU: 897.26, 0.00258288/step Wall: 897.26, 0.00258288/step, 6.92786 hours remaining, 206.175781 MB of memory in use. ENERGY: 344000 571.2036 1818.5302 1752.4549 103.3140 -212197.4739 18189.6566 0.0000 0.0000 34662.2918 -155100.0228 300.6094 -189762.3146 -155012.6728 300.4024 66.2869 99.9326 562035.5448 0.8085 0.8052 LDB: ============= START OF LOAD BALANCING ============== 901.191 LDB: ============== END OF LOAD BALANCING =============== 901.191 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 901.192 LDB: ============= START OF LOAD BALANCING ============== 901.451 LDB: Largest compute 5841 load 0.023893 is 20.0% of average load 0.119604 LDB: Average compute 0.001340 is 1.1% of average load 0.119604 LDB: TIME 901.455 LOAD: AVG 0.119604 MAX 0.165814 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.992 MB LDB: TIME 901.455 LOAD: AVG 0.119604 MAX 0.165814 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.008 MB LDB: TIME 901.455 LOAD: AVG 0.119604 MAX 0.165814 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.008 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 901.457 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 901.461 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 345000 WRITING COORDINATES TO RESTART FILE AT STEP 345000 FINISHED WRITING RESTART COORDINATES PRESSURE: 345000 208.471 130.398 -36.2733 130.399 -324.495 178.391 -36.2727 178.391 -28.8318 GPRESSURE: 345000 184.265 110.733 -134.902 118.63 -207.931 249.046 60.6816 136.974 -30.0763 PRESSAVG: 345000 40.1035 -8.4129 -24.059 -8.41294 -33.4503 -9.35029 -24.0591 -9.35028 8.22389 GPRESSAVG: 345000 40.3117 -8.54143 -23.8169 -8.12203 -33.2989 -9.27307 -24.0713 -9.38103 7.84378 TIMING: 345000 CPU: 899.909, 0.00264869/step Wall: 899.909, 0.00264869/step, 7.10365 hours remaining, 207.316406 MB of memory in use. ENERGY: 345000 615.6766 1829.4205 1699.8274 97.3952 -211764.4233 18063.9932 0.0000 0.0000 34429.7682 -155028.3422 298.5928 -189458.1105 -154931.2568 299.7417 -48.2853 -17.9141 560960.8951 4.9590 4.9522 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 345000 WRITING VELOCITIES TO RESTART FILE AT STEP 345000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 346000 -36.3262 44.8672 -44.3587 44.8666 91.8314 120.629 -44.3587 120.631 64.7072 GPRESSURE: 346000 17.931 42.0586 -51.4673 131.436 104.844 -47.6592 -36.8391 212.833 100.964 PRESSAVG: 346000 17.749 11.7593 -22.0597 11.7593 -14.982 -5.51719 -22.0597 -5.51728 5.46754 GPRESSAVG: 346000 17.6897 11.8348 -22.566 11.7207 -14.9482 -5.36177 -21.8804 -5.5972 5.52357 TIMING: 346000 CPU: 902.497, 0.00258796/step Wall: 902.497, 0.00258796/step, 6.94005 hours remaining, 207.316406 MB of memory in use. ENERGY: 346000 602.6750 1802.9480 1730.6761 97.7931 -212225.8580 18216.3842 0.0000 0.0000 34732.1894 -155043.1921 301.2156 -189775.3815 -154940.5180 300.3927 40.0708 74.5794 561253.4757 2.7448 2.7550 PRESSURE: 347000 271.434 -50.472 -4.29518 -50.4713 179.494 41.4954 -4.29445 41.4957 -56.1664 GPRESSURE: 347000 364.2 -1.71795 -53.9545 -20.5372 211.407 70.9818 8.7013 -81.4207 -91.317 PRESSAVG: 347000 20.6233 8.95411 20.9068 8.95411 33.3977 29.7665 20.9068 29.7665 -30.2166 GPRESSAVG: 347000 20.8482 9.15532 20.818 8.88097 33.138 29.8314 20.6579 29.7989 -30.2441 TIMING: 347000 CPU: 905.085, 0.00258818/step Wall: 905.085, 0.00258818/step, 6.93992 hours remaining, 207.316406 MB of memory in use. ENERGY: 347000 592.9071 1813.2727 1722.5570 111.2838 -212616.5393 18528.9590 0.0000 0.0000 34446.3161 -155401.2436 298.7363 -189847.5598 -155307.1401 299.5108 131.5872 161.4300 560662.7417 7.9348 7.9141 PRESSURE: 348000 -16.9435 -81.7352 -56.3634 -81.7354 -115.944 -1.11302 -56.3625 -1.11248 74.2404 GPRESSURE: 348000 65.4035 -78.1039 -53.3841 -27.0341 -84.6683 64.9325 21.5341 -12.563 59.567 PRESSAVG: 348000 8.02213 -27.8561 -12.1868 -27.8561 16.2506 -7.42491 -12.1867 -7.42484 -17.9111 GPRESSAVG: 348000 7.82457 -28.2647 -12.0556 -27.7309 16.0624 -7.53083 -12.3912 -7.13517 -17.5469 TIMING: 348000 CPU: 907.664, 0.00257874/step Wall: 907.664, 0.00257874/step, 6.91388 hours remaining, 207.316406 MB of memory in use. ENERGY: 348000 599.0570 1834.7424 1749.3053 99.4169 -212116.7647 18253.4608 0.0000 0.0000 34495.5097 -155085.2725 299.1629 -189580.7822 -154990.5836 299.4854 -19.5492 13.4341 561546.3346 2.1205 2.1134 LDB: ============= START OF LOAD BALANCING ============== 911.593 LDB: ============== END OF LOAD BALANCING =============== 911.593 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 911.595 LDB: ============= START OF LOAD BALANCING ============== 911.854 LDB: Largest compute 5840 load 0.024183 is 20.3% of average load 0.119417 LDB: Average compute 0.001336 is 1.1% of average load 0.119417 LDB: TIME 911.857 LOAD: AVG 0.119417 MAX 0.166277 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.824 MB LDB: TIME 911.858 LOAD: AVG 0.119417 MAX 0.166277 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.898 MB LDB: TIME 911.858 LOAD: AVG 0.119417 MAX 0.166277 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.898 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 911.86 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 911.864 PRESSURE: 349000 -1.27007 -70.2399 -174.094 -70.2389 -46.4526 -112.027 -174.093 -112.028 127.677 GPRESSURE: 349000 13.7061 -27.0577 -203.325 -130.013 -15.4931 -70.8816 -182.317 -131.979 171.425 PRESSAVG: 349000 11.9 -15.3851 -2.27989 -15.3851 19.2593 -49.5278 -2.2799 -49.5278 -25.4537 GPRESSAVG: 349000 11.9464 -15.136 -2.54078 -16.1268 19.6976 -49.6884 -1.66839 -49.9168 -25.7069 TIMING: 349000 CPU: 910.259, 0.00259521/step Wall: 910.259, 0.00259521/step, 6.95734 hours remaining, 205.718750 MB of memory in use. ENERGY: 349000 578.6498 1779.0215 1739.0957 102.8085 -212522.3324 18388.3697 0.0000 0.0000 34537.4095 -155396.9777 299.5263 -189934.3872 -155294.2987 299.1765 26.6515 56.5461 562532.0482 1.9018 1.9790 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 350000 WRITING COORDINATES TO RESTART FILE AT STEP 350000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 350000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 350000 109.064 -213.881 308.796 -213.88 23.6866 96.2365 308.794 96.2349 -28.4699 GPRESSURE: 350000 141.057 -170.761 293.097 -245.092 -13.3831 126.153 312.686 144.621 78.2997 PRESSAVG: 350000 0.689598 -8.7676 5.25623 -8.76758 23.8618 4.23843 5.25625 4.23843 -12.2472 GPRESSAVG: 350000 0.699557 -8.70826 5.49784 -8.74641 23.6257 4.42543 4.92983 4.03563 -11.9395 TIMING: 350000 CPU: 912.854, 0.00259526/step Wall: 912.854, 0.00259526/step, 6.95675 hours remaining, 205.718750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 350000 597.2880 1796.5426 1730.1359 100.8561 -212228.5528 18218.2752 0.0000 0.0000 34597.2719 -155188.1831 300.0455 -189785.4550 -155096.1745 299.8883 34.7602 68.6577 562462.1046 4.1014 4.1286 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 350000 PRESSURE: 351000 -51.5354 46.3414 153.13 46.3407 -340.696 -4.13567 153.13 -4.13488 -118.573 GPRESSURE: 351000 -25.8372 95.4744 67.3927 9.30972 -320.701 19.0294 167.272 -51.7232 -72.736 PRESSAVG: 351000 -12.7178 -1.42613 -31.1437 -1.42609 67.426 17.7012 -31.1437 17.7012 -29.0438 GPRESSAVG: 351000 -12.606 -1.83405 -31.498 -1.12579 67.2294 17.9019 -30.9998 17.6519 -28.8198 TIMING: 351000 CPU: 915.446, 0.00259162/step Wall: 915.446, 0.00259162/step, 6.94627 hours remaining, 205.921875 MB of memory in use. ENERGY: 351000 590.5801 1781.2935 1741.4635 90.0736 -212470.0979 18090.0232 0.0000 0.0000 34144.5496 -156032.1144 296.1192 -190176.6640 -155942.1510 298.5901 -170.2681 -139.7581 561946.4122 8.5548 8.6012 PRESSURE: 352000 -225.224 92.9056 119.705 92.9057 134.925 -45.8453 119.705 -45.8441 60.9933 GPRESSURE: 352000 -197.557 83.3528 98.8365 106.1 113.207 -32.436 37.492 -22.0479 167.531 PRESSAVG: 352000 14.9895 7.18544 -26.8653 7.18543 -0.558195 -36.7418 -26.8653 -36.7418 -19.0884 GPRESSAVG: 352000 14.9565 7.30949 -26.449 7.02597 -0.587518 -37.1701 -27.2576 -36.3998 -18.9796 TIMING: 352000 CPU: 918.033, 0.00258696/step Wall: 918.033, 0.00258696/step, 6.93306 hours remaining, 205.921875 MB of memory in use. ENERGY: 352000 606.6554 1750.0601 1713.9463 93.1632 -212909.1535 18270.5251 0.0000 0.0000 34462.3028 -156012.5005 298.8750 -190474.8033 -155920.3976 297.0983 -9.7687 27.7269 560071.1407 -1.5524 -1.5369 LDB: ============= START OF LOAD BALANCING ============== 921.964 LDB: ============== END OF LOAD BALANCING =============== 921.964 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 921.966 LDB: ============= START OF LOAD BALANCING ============== 922.226 LDB: Largest compute 5840 load 0.024408 is 20.4% of average load 0.119490 LDB: Average compute 0.001339 is 1.1% of average load 0.119490 LDB: TIME 922.229 LOAD: AVG 0.11949 MAX 0.169401 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.082 MB LDB: TIME 922.23 LOAD: AVG 0.11949 MAX 0.169401 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.105 MB LDB: TIME 922.23 LOAD: AVG 0.11949 MAX 0.169401 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.105 MB LDB: ============== END OF LOAD BALANCING =============== 922.232 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 922.236 PRESSURE: 353000 -189.991 24.421 68.6686 24.4207 80.1971 -89.9225 68.6673 -89.9213 253.712 GPRESSURE: 353000 -108.195 -27.1393 81.0516 25.1253 138.955 -67.0183 96.0677 -90.3869 212.473 PRESSAVG: 353000 -13.601 22.6048 10.6322 22.6048 -1.68217 -11.1908 10.6322 -11.1908 15.0345 GPRESSAVG: 353000 -13.403 22.6464 10.2909 22.6226 -1.52945 -10.9583 11.1205 -11.2437 14.5423 TIMING: 353000 CPU: 920.638, 0.00260498/step Wall: 920.638, 0.00260498/step, 6.98061 hours remaining, 207.839844 MB of memory in use. ENERGY: 353000 609.1425 1780.2576 1748.4959 102.6002 -212629.7147 18439.5137 0.0000 0.0000 34433.2973 -155516.4074 298.6234 -189949.7047 -155414.9566 298.6849 47.9729 81.0778 561252.4003 -0.0829 -0.1301 PRESSURE: 354000 89.9411 -13.3473 30.992 -13.3482 10.2661 -120.693 30.9929 -120.692 109.619 GPRESSURE: 354000 126.41 -53.3218 23.6317 22.001 42.3396 -64.8801 -37.9557 -168.516 142.846 PRESSAVG: 354000 10.1541 -4.75777 -18.3683 -4.75776 8.34232 -0.71476 -18.3683 -0.714744 -17.1309 GPRESSAVG: 354000 9.75307 -4.84346 -18.421 -4.8558 8.40283 -0.0678582 -18.7838 -0.873871 -16.9979 TIMING: 354000 CPU: 923.231, 0.00259317/step Wall: 923.231, 0.00259317/step, 6.94825 hours remaining, 207.839844 MB of memory in use. ENERGY: 354000 639.7225 1853.3543 1741.3316 93.7618 -212512.6768 18507.5124 0.0000 0.0000 34496.4120 -155180.5823 299.1708 -189676.9943 -155086.3669 299.1340 69.9422 103.8652 562783.0329 0.4552 0.3860 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 355000 WRITING COORDINATES TO RESTART FILE AT STEP 355000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 355000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 355000 185.212 -1.81343 100.283 -1.8143 -222.166 -68.8035 100.282 -68.8033 106.818 GPRESSURE: 355000 210.228 10.0995 133.543 3.20242 -156.762 -147.923 135.34 -68.5475 124.05 PRESSAVG: 355000 14.0388 -5.82352 34.3423 -5.82355 -22.7512 -6.02034 34.3423 -6.02025 13.7567 GPRESSAVG: 355000 14.3636 -6.036 34.5881 -5.56728 -22.865 -6.71933 34.1872 -5.98678 13.561 TIMING: 355000 CPU: 925.88, 0.00264941/step Wall: 925.88, 0.00264941/step, 7.09822 hours remaining, 207.898438 MB of memory in use. ENERGY: 355000 590.7870 1794.1723 1709.8213 111.7500 -212279.3253 18233.2131 0.0000 0.0000 34579.8188 -155259.7628 299.8941 -189839.5816 -155165.8596 299.4732 23.2880 59.1721 562287.7964 1.6814 1.6865 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 355000 PRESSURE: 356000 -143.244 -69.7481 -86.6878 -69.7489 -87.1116 -31.9817 -86.6861 -31.9811 -151.648 GPRESSURE: 356000 -47.539 -126.115 2.45009 -157.698 -65.3004 -4.44549 -55.5245 -52.0762 -158.661 PRESSAVG: 356000 48.7889 -11.446 16.8994 -11.446 -6.06438 28.2893 16.8994 28.2893 -30.9026 GPRESSAVG: 356000 48.639 -11.6054 16.8329 -10.9433 -5.9788 28.2044 16.9937 28.5235 -30.7794 TIMING: 356000 CPU: 928.475, 0.00259503/step Wall: 928.475, 0.00259503/step, 6.95179 hours remaining, 207.898438 MB of memory in use. ENERGY: 356000 581.4363 1802.1046 1705.5596 94.4570 -212250.4626 18049.7867 0.0000 0.0000 34723.8101 -155293.3082 301.1429 -190017.1184 -155193.8268 300.0271 -127.3347 -90.5002 561906.8356 3.9406 3.9603 LDB: ============= START OF LOAD BALANCING ============== 932.405 LDB: ============== END OF LOAD BALANCING =============== 932.405 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 932.407 LDB: ============= START OF LOAD BALANCING ============== 932.666 LDB: Largest compute 5840 load 0.024215 is 20.3% of average load 0.119511 LDB: Average compute 0.001332 is 1.1% of average load 0.119511 LDB: TIME 932.67 LOAD: AVG 0.119511 MAX 0.169108 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.172 MB LDB: TIME 932.67 LOAD: AVG 0.119511 MAX 0.169108 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.172 MB LDB: TIME 932.67 LOAD: AVG 0.119511 MAX 0.169108 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.172 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 932.672 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 932.676 PRESSURE: 357000 -246.166 57.2598 7.76432 57.2595 131.303 140.905 7.76418 140.906 -201.064 GPRESSURE: 357000 -129.592 13.3784 93.0988 100.393 84.3778 138.627 -29.0505 135.387 -176.21 PRESSAVG: 357000 11.4894 -3.08281 -32.4017 -3.08282 -26.4914 -9.32048 -32.4017 -9.32051 -0.398906 GPRESSAVG: 357000 11.474 -2.74019 -32.1307 -3.34248 -26.3953 -9.28874 -32.402 -9.25879 -0.174618 TIMING: 357000 CPU: 931.076, 0.00260088/step Wall: 931.076, 0.00260088/step, 6.96676 hours remaining, 204.628906 MB of memory in use. ENERGY: 357000 610.9561 1767.7885 1749.5368 95.4697 -212273.7537 18194.5499 0.0000 0.0000 34358.7251 -155496.7275 297.9767 -189855.4526 -155408.2265 299.5129 -105.3091 -73.8083 560460.0786 -5.1337 -5.0320 PRESSURE: 358000 7.32312 -86.7249 -51.2429 -86.7254 156.228 66.7027 -51.2423 66.7031 136.89 GPRESSURE: 358000 92.032 -146.123 -80.7572 -43.3771 199.066 61.2927 -57.5173 69.4313 103.394 PRESSAVG: 358000 -33.8803 16.5799 -6.47851 16.5799 47.3005 13.4368 -6.47847 13.4368 1.26243 GPRESSAVG: 358000 -33.7824 16.2561 -6.73692 16.8739 47.4925 13.5737 -6.09396 13.3006 1.03509 TIMING: 358000 CPU: 933.67, 0.00259436/step Wall: 933.67, 0.00259436/step, 6.94857 hours remaining, 204.898438 MB of memory in use. ENERGY: 358000 617.6795 1832.8562 1713.3918 103.1188 -212522.0513 18521.8725 0.0000 0.0000 34479.6039 -155253.5286 299.0250 -189733.1325 -155163.4359 299.2660 100.1470 131.4971 561408.0676 4.8942 4.9151 PRESSURE: 359000 187.891 -0.298127 138.374 -0.298433 116.147 -39.6771 138.374 -39.6762 -84.9642 GPRESSURE: 359000 216.913 25.971 133.922 -78.0946 207.198 6.66424 208.143 -58.4917 -104.536 PRESSAVG: 359000 9.70337 -30.8026 5.79628 -30.8026 38.547 7.52212 5.79625 7.52213 -37.0674 GPRESSAVG: 359000 9.8994 -30.5303 5.96792 -31.2719 38.3968 7.26844 5.61594 7.75322 -36.9364 TIMING: 359000 CPU: 936.254, 0.00258368/step Wall: 936.254, 0.00258368/step, 6.91925 hours remaining, 204.898438 MB of memory in use. ENERGY: 359000 618.9037 1780.4958 1698.5135 92.9633 -212326.8025 18297.8769 0.0000 0.0000 34552.2308 -155285.8184 299.6549 -189838.0493 -155192.5707 299.4794 73.0245 106.5254 561008.8379 3.7277 3.7866 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 360000 WRITING COORDINATES TO RESTART FILE AT STEP 360000 FINISHED WRITING RESTART COORDINATES PRESSURE: 360000 28.0339 -65.0692 53.1619 -65.0691 124.396 36.2968 53.1623 36.2973 76.4128 GPRESSURE: 360000 29.7481 -10.475 44.6091 -27.3531 126.569 7.12866 9.76634 89.8262 173.518 PRESSAVG: 360000 -18.3314 28.9371 -17.8911 28.937 5.32322 5.41404 -17.891 5.41399 12.6282 GPRESSAVG: 360000 -18.4276 28.7246 -17.7762 29.5668 5.42557 5.44912 -18.1992 5.26899 12.7879 TIMING: 360000 CPU: 938.895, 0.00264078/step Wall: 938.895, 0.00264078/step, 7.07143 hours remaining, 205.023438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 360000 615.3556 1795.0010 1704.6779 97.4658 -212537.8406 18281.5047 0.0000 0.0000 34552.0993 -155491.7363 299.6537 -190043.8356 -155399.6649 298.8271 76.2809 109.9450 561200.5055 -0.1267 -0.0714 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 360000 WRITING VELOCITIES TO RESTART FILE AT STEP 360000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 942.831 LDB: ============== END OF LOAD BALANCING =============== 942.831 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 942.832 LDB: ============= START OF LOAD BALANCING ============== 943.092 LDB: Largest compute 5840 load 0.024551 is 20.5% of average load 0.119540 LDB: Average compute 0.001332 is 1.1% of average load 0.119540 LDB: TIME 943.095 LOAD: AVG 0.11954 MAX 0.171993 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.492 MB LDB: TIME 943.096 LOAD: AVG 0.11954 MAX 0.171993 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.699 MB LDB: TIME 943.096 LOAD: AVG 0.11954 MAX 0.171993 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.699 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 943.098 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 943.102 PRESSURE: 361000 -13.7843 -10.6348 -21.7197 -10.6345 -3.98922 61.956 -21.719 61.9547 -25.0226 GPRESSURE: 361000 32.7814 74.3474 -15.9957 -101.011 22.5545 181.111 -66.4244 4.06771 2.39467 PRESSAVG: 361000 -3.69504 -22.1387 -6.59738 -22.1387 -14.3585 0.49323 -6.59742 0.493234 23.2341 GPRESSAVG: 361000 -3.72144 -21.4877 -6.74968 -22.282 -14.0091 0.885058 -6.27356 0.446945 23.1613 TIMING: 361000 CPU: 941.5, 0.00260512/step Wall: 941.5, 0.00260512/step, 6.9752 hours remaining, 206.468750 MB of memory in use. ENERGY: 361000 617.7000 1812.5262 1752.2475 92.6018 -212384.1765 18236.9876 0.0000 0.0000 34498.9220 -155373.1914 299.1925 -189872.1134 -155280.1513 299.4986 -14.2654 19.2435 560825.4608 1.7269 1.8103 PRESSURE: 362000 -49.6339 19.4577 -82.258 19.458 -267.01 -17.6534 -82.2573 -17.6535 -447.805 GPRESSURE: 362000 14.9285 52.494 -0.264015 -19.9561 -329.722 -67.0059 -136.399 40.3897 -354.349 PRESSAVG: 362000 -13.6599 -24.4104 27.5555 -24.4104 -0.0670469 7.14604 27.5555 7.14604 2.34902 GPRESSAVG: 362000 -13.6324 -24.6948 27.8197 -24.3968 -0.248018 6.40964 27.5452 7.54767 2.59602 TIMING: 362000 CPU: 944.08, 0.00257971/step Wall: 944.08, 0.00257971/step, 6.90645 hours remaining, 206.671875 MB of memory in use. ENERGY: 362000 589.2826 1839.9863 1700.4100 97.7314 -211893.9377 18100.3956 0.0000 0.0000 34414.2482 -155151.8837 298.4582 -189566.1319 -155059.7934 300.0882 -254.8165 -223.0474 564672.8375 -3.7926 -3.7615 PRESSURE: 363000 -166.479 -129.92 168.936 -129.921 -130.667 -37.2281 168.936 -37.2279 -427.574 GPRESSURE: 363000 -113.38 -91.0657 231.481 -97.2707 -136.256 35.1195 193.467 -46.8386 -387.988 PRESSAVG: 363000 -17.1907 0.900887 9.5261 0.90088 17.6565 -15.4418 9.52607 -15.4418 1.96088 GPRESSAVG: 363000 -16.9348 1.41294 8.80128 0.525406 17.5243 -15.2054 9.60928 -15.962 1.91137 TIMING: 363000 CPU: 946.665, 0.00258513/step Wall: 946.665, 0.00258513/step, 6.92026 hours remaining, 206.671875 MB of memory in use. ENERGY: 363000 665.9764 1759.8553 1749.5061 106.2732 -211986.4694 17952.7995 0.0000 0.0000 34511.5349 -155240.5241 299.3019 -189752.0590 -155154.8500 299.4463 -241.5736 -212.5413 561842.9037 0.8089 0.8336 PRESSURE: 364000 52.2072 10.5115 187.79 10.5113 55.3062 150.41 187.789 150.411 -174.023 GPRESSURE: 364000 105.783 81.0929 184.972 -53.446 72.2398 47.6611 180.791 121.406 -147.476 PRESSAVG: 364000 15.8391 29.6756 -6.21007 29.6756 7.25968 9.63643 -6.21006 9.63637 -19.406 GPRESSAVG: 364000 15.7414 29.5787 -5.96297 29.5169 7.43198 9.48265 -6.43986 9.61461 -19.5418 TIMING: 364000 CPU: 949.252, 0.00258694/step Wall: 949.252, 0.00258694/step, 6.92437 hours remaining, 206.671875 MB of memory in use. ENERGY: 364000 584.8252 1751.0312 1729.6109 92.9652 -211629.9904 17995.2606 0.0000 0.0000 34530.0110 -154946.2863 299.4622 -189476.2973 -154849.3114 299.4874 -22.1699 10.1823 560769.2864 1.2309 1.2105 LDB: ============= START OF LOAD BALANCING ============== 953.179 LDB: ============== END OF LOAD BALANCING =============== 953.179 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 953.181 LDB: ============= START OF LOAD BALANCING ============== 953.44 LDB: Largest compute 5841 load 0.024640 is 20.6% of average load 0.119579 LDB: Average compute 0.001334 is 1.1% of average load 0.119579 LDB: TIME 953.443 LOAD: AVG 0.119579 MAX 0.169056 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.652 MB LDB: TIME 953.443 LOAD: AVG 0.119579 MAX 0.169056 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.855 MB LDB: TIME 953.444 LOAD: AVG 0.119579 MAX 0.169056 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.855 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 953.445 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 953.45 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 365000 WRITING COORDINATES TO RESTART FILE AT STEP 365000 FINISHED WRITING RESTART COORDINATES PRESSURE: 365000 112.947 -175.133 72.3135 -175.133 -308.097 248.748 72.3131 248.747 -74.6499 GPRESSURE: 365000 139.402 -161.598 44.2575 -102.142 -247.016 231.794 108.638 168.48 -56.5911 PRESSAVG: 365000 -2.73718 12.9584 44.9752 12.9583 -19.7215 -21.5778 44.9753 -21.5778 40.7679 GPRESSAVG: 365000 -2.73308 12.497 45.0496 12.7739 -19.6818 -21.0783 44.867 -21.7956 40.8173 TIMING: 365000 CPU: 951.864, 0.002612/step Wall: 951.864, 0.002612/step, 6.99072 hours remaining, 205.960938 MB of memory in use. ENERGY: 365000 635.7031 1807.6510 1725.4516 114.1231 -212292.4927 18221.9465 0.0000 0.0000 34488.4907 -155299.1267 299.1021 -189787.6174 -155205.3210 299.5960 -89.9333 -54.7351 560863.4235 6.1031 6.1341 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 365000 WRITING VELOCITIES TO RESTART FILE AT STEP 365000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 366000 190.527 66.2604 -23.0562 66.261 -4.89021 130.071 -23.0565 130.071 86.4851 GPRESSURE: 366000 252.344 34.9323 -35.1844 123.003 25.387 55.4852 -36.2508 93.3892 90.2454 PRESSAVG: 366000 -25.1812 -0.249538 -4.28361 -0.249518 14.6503 -24.613 -4.28361 -24.613 29.7759 GPRESSAVG: 366000 -25.4515 -0.204155 -4.61399 0.18249 14.6024 -24.6732 -4.01682 -24.5168 29.9195 TIMING: 366000 CPU: 954.464, 0.00260067/step Wall: 954.464, 0.00260067/step, 6.95968 hours remaining, 205.960938 MB of memory in use. ENERGY: 366000 614.4506 1792.9660 1713.1613 94.8442 -212441.9104 18359.7855 0.0000 0.0000 34754.6423 -155112.0604 301.4103 -189866.7028 -155019.8723 299.6034 90.7072 122.6588 561489.2746 6.4150 6.3568 PRESSURE: 367000 -63.0392 -84.9638 115.356 -84.9644 -201.816 -43.7024 115.355 -43.7023 -221.123 GPRESSURE: 367000 -19.5362 -147.914 131.688 -130.793 -185.104 -46.8158 -14.3579 23.3678 -178.907 PRESSAVG: 367000 2.90244 -38.6777 -22.4738 -38.6777 2.82996 -0.334238 -22.4738 -0.334185 17.8184 GPRESSAVG: 367000 3.32387 -38.5868 -22.2696 -38.7465 2.51439 -0.148326 -22.4834 -0.136466 17.9428 TIMING: 367000 CPU: 957.055, 0.00259089/step Wall: 957.055, 0.00259089/step, 6.93278 hours remaining, 205.960938 MB of memory in use. ENERGY: 367000 597.9284 1835.8237 1738.0582 88.0334 -211973.3394 17882.1705 0.0000 0.0000 34639.8548 -155191.4704 300.4148 -189831.3253 -155106.2167 300.3108 -161.9927 -127.8489 561568.6360 7.8503 7.9270 PRESSURE: 368000 7.39054 -36.4142 -15.2511 -36.4134 -114.829 89.2365 -15.2504 89.2373 160.622 GPRESSURE: 368000 23.0655 -23.7407 -36.4946 -23.5178 -50.836 104.831 2.70744 162.29 183.463 PRESSAVG: 368000 -3.74217 -17.5494 -7.63111 -17.5494 22.3806 -20.4269 -7.63107 -20.4268 -19.9762 GPRESSAVG: 368000 -3.74344 -17.4986 -7.49218 -17.3187 22.5208 -20.6326 -7.44996 -20.7223 -20.0813 TIMING: 368000 CPU: 959.635, 0.00257965/step Wall: 959.635, 0.00257965/step, 6.90199 hours remaining, 205.960938 MB of memory in use. ENERGY: 368000 578.8519 1720.6714 1726.9481 104.8495 -212684.2195 18379.1522 0.0000 0.0000 34409.8628 -155763.8834 298.4202 -190173.7463 -155672.3743 298.6435 17.7279 51.8975 561339.6103 -0.4459 -0.4347 LDB: ============= START OF LOAD BALANCING ============== 963.561 LDB: ============== END OF LOAD BALANCING =============== 963.561 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 963.562 LDB: ============= START OF LOAD BALANCING ============== 963.82 LDB: Largest compute 5841 load 0.025769 is 21.6% of average load 0.119453 LDB: Average compute 0.001330 is 1.1% of average load 0.119453 LDB: TIME 963.824 LOAD: AVG 0.119453 MAX 0.169521 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.301 MB LDB: TIME 963.824 LOAD: AVG 0.119453 MAX 0.169521 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.305 MB LDB: TIME 963.824 LOAD: AVG 0.119453 MAX 0.169521 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.305 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 963.826 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 963.83 PRESSURE: 369000 -30.3721 -36.6035 78.389 -36.6049 -59.6687 -88.1377 78.389 -88.1378 66.3135 GPRESSURE: 369000 11.5536 46.8228 2.64992 -114.281 -11.1041 -103.335 136.357 62.1873 66.6509 PRESSAVG: 369000 -26.4669 -1.45453 15.5658 -1.45457 13.1496 -0.165987 15.5658 -0.165964 23.9109 GPRESSAVG: 369000 -26.2502 -1.55292 15.0991 -1.63255 12.9506 -0.576061 15.8317 0.166369 23.9029 TIMING: 369000 CPU: 962.223, 0.00258825/step Wall: 962.223, 0.00258825/step, 6.9243 hours remaining, 205.960938 MB of memory in use. ENERGY: 369000 599.3807 1838.1504 1715.9443 105.0291 -212519.8229 18147.7260 0.0000 0.0000 34191.7188 -155921.8737 296.5283 -190113.5925 -155825.6731 298.1172 -7.9091 22.3668 559439.1727 3.5312 3.5344 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 370000 WRITING COORDINATES TO RESTART FILE AT STEP 370000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 370000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 370000 72.258 60.2454 -47.7318 60.2479 204.686 18.2707 -47.732 18.2709 27.5149 GPRESSURE: 370000 132.941 169.652 20.1037 14.1585 196.442 31.4975 -47.5117 48.032 73.1537 PRESSAVG: 370000 -74.7182 1.46598 -21.1933 1.46602 25.1337 28.0921 -21.1933 28.0921 22.6956 GPRESSAVG: 370000 -74.7435 1.48933 -21.1436 1.48024 25.0807 28.2035 -21.3406 28.0693 22.9008 TIMING: 370000 CPU: 964.871, 0.00264761/step Wall: 964.871, 0.00264761/step, 7.08235 hours remaining, 206.164062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 370000 616.0664 1736.5597 1731.0314 92.7701 -212888.7872 18604.1928 0.0000 0.0000 34546.3423 -155561.8244 299.6038 -190108.1668 -155467.6939 298.5224 101.4864 134.1786 562238.4129 -8.9630 -8.9207 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 370000 PRESSURE: 371000 73.2003 70.4499 48.3902 70.4497 -298.338 86.6907 48.3905 86.6912 -271.214 GPRESSURE: 371000 123.427 147.179 73.6544 18.5868 -321.883 94.9629 115.59 106.776 -200.474 PRESSAVG: 371000 17.8491 -21.0679 20.6254 -21.0678 17.5178 -5.67375 20.6254 -5.67374 -23.217 GPRESSAVG: 371000 17.9247 -20.9923 20.5301 -20.7053 17.4495 -5.84948 20.31 -5.45336 -23.1622 TIMING: 371000 CPU: 967.466, 0.00259536/step Wall: 967.466, 0.00259536/step, 6.94187 hours remaining, 206.164062 MB of memory in use. ENERGY: 371000 602.9585 1824.8664 1716.7452 97.9136 -212387.7766 17913.4414 0.0000 0.0000 34425.3133 -155806.5383 298.5542 -190231.8517 -155711.3007 298.4552 -165.4505 -132.9767 560093.5910 4.0500 4.0707 PRESSURE: 372000 49.3418 38.458 40.6178 38.4588 49.8451 -11.779 40.6185 -11.7794 -17.2841 GPRESSURE: 372000 70.9462 11.7755 -5.41377 36.82 76.9997 -111.825 87.6128 3.50334 28.8493 PRESSAVG: 372000 10.5167 3.78399 -10.0132 3.78402 -19.7695 -8.3066 -10.0132 -8.30659 -3.39424 GPRESSAVG: 372000 10.3633 3.80897 -10.3663 3.98101 -19.9535 -7.84182 -9.82451 -8.46457 -3.12437 TIMING: 372000 CPU: 970.053, 0.00258719/step Wall: 970.053, 0.00258719/step, 6.91929 hours remaining, 206.164062 MB of memory in use. ENERGY: 372000 579.8133 1824.9826 1736.7801 103.9885 -212321.2967 18274.3502 0.0000 0.0000 34544.9010 -155256.4810 299.5913 -189801.3820 -155156.6039 299.1130 27.3009 58.9317 562351.3375 -4.2157 -4.2382 LDB: ============= START OF LOAD BALANCING ============== 973.981 LDB: ============== END OF LOAD BALANCING =============== 973.981 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 973.983 LDB: ============= START OF LOAD BALANCING ============== 974.241 LDB: Largest compute 5841 load 0.025602 is 21.4% of average load 0.119514 LDB: Average compute 0.001333 is 1.1% of average load 0.119514 LDB: TIME 974.245 LOAD: AVG 0.119514 MAX 0.168512 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.344 MB LDB: TIME 974.246 LOAD: AVG 0.119514 MAX 0.168512 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.547 MB LDB: TIME 974.246 LOAD: AVG 0.119514 MAX 0.168512 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.547 MB LDB: ============== END OF LOAD BALANCING =============== 974.248 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 974.252 PRESSURE: 373000 -24.8274 -1.51628 84.4972 -1.51668 -5.55214 113.205 84.4975 113.204 95.7868 GPRESSURE: 373000 -13.0975 48.4185 108.547 34.4367 84.0156 107.89 15.2955 134.687 91.0164 PRESSAVG: 373000 -43.9079 -19.7957 18.1472 -19.7956 32.5961 -2.87933 18.1472 -2.87938 6.85306 GPRESSAVG: 373000 -43.8134 -19.9292 18.2006 -19.4459 32.7364 -3.55662 18.2372 -2.53366 6.666 TIMING: 373000 CPU: 972.654, 0.00260056/step Wall: 972.654, 0.00260056/step, 6.95434 hours remaining, 205.390625 MB of memory in use. ENERGY: 373000 612.5111 1801.4065 1772.3884 103.1297 -211878.8561 18196.1432 0.0000 0.0000 34374.6689 -155018.6083 298.1150 -189393.2772 -154925.5671 300.2438 21.8024 53.9782 562323.6360 -1.4862 -1.4703 PRESSURE: 374000 112.272 -141.085 -150.56 -141.086 174.917 -81.4599 -150.559 -81.4596 88.3016 GPRESSURE: 374000 211.932 -111.179 -117.519 -44.1109 219.047 -104.21 -110.595 -110.017 49.8813 PRESSAVG: 374000 4.24255 10.1805 5.86046 10.1805 -13.9474 47.6826 5.86046 47.6825 21.5194 GPRESSAVG: 374000 4.40116 10.4923 5.61508 9.84331 -13.8189 48.1156 5.88878 47.3568 21.4424 TIMING: 374000 CPU: 975.244, 0.00259047/step Wall: 975.244, 0.00259047/step, 6.92662 hours remaining, 205.593750 MB of memory in use. ENERGY: 374000 597.7010 1755.2167 1737.2351 103.2827 -212432.7273 18416.6459 0.0000 0.0000 34609.3494 -155213.2964 300.1502 -189822.6458 -155118.1576 300.4328 125.1634 160.2867 562374.0749 3.9382 4.0082 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 375000 WRITING COORDINATES TO RESTART FILE AT STEP 375000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 375000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 375000 -165.416 -36.0483 62.4434 -36.0489 -38.9874 -70.7046 62.4434 -70.7051 93.5068 GPRESSURE: 375000 -160.537 -114.633 93.8554 -33.7135 49.1838 -57.7081 28.465 -26.71 101.735 PRESSAVG: 375000 25.5398 -0.864573 -7.31431 -0.864617 10.0617 1.27991 -7.31432 1.27987 -16.7423 GPRESSAVG: 375000 25.4998 -1.36802 -7.68034 -1.15217 9.90942 1.22494 -7.2214 1.39335 -16.744 TIMING: 375000 CPU: 977.895, 0.00265093/step Wall: 977.895, 0.00265093/step, 7.08755 hours remaining, 205.593750 MB of memory in use. ENERGY: 375000 584.4590 1732.9702 1713.0079 98.4130 -212187.9577 18287.7883 0.0000 0.0000 34579.6062 -155191.7131 299.8923 -189771.3193 -155102.7777 299.5418 -36.9656 -3.2062 563127.0913 6.2864 6.2217 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 375000 PRESSURE: 376000 -79.6621 -179.791 13.9589 -179.792 -98.8935 -67.227 13.9591 -67.2266 65.5797 GPRESSURE: 376000 -21.9692 -214.694 23.6584 -154.288 -122.003 -0.919277 -72.6921 -134.373 132.602 PRESSAVG: 376000 -36.3731 11.8107 -19.9209 11.8107 -3.00638 -16.8625 -19.9209 -16.8625 40.8784 GPRESSAVG: 376000 -36.306 12.268 -19.2766 11.6356 -3.17952 -16.7072 -20.1803 -17.2599 40.8752 TIMING: 376000 CPU: 980.486, 0.00259076/step Wall: 980.486, 0.00259076/step, 6.92597 hours remaining, 205.593750 MB of memory in use. ENERGY: 376000 570.0719 1767.5303 1739.4779 100.9934 -212346.4582 18265.1301 0.0000 0.0000 34287.6642 -155615.5903 297.3604 -189903.2546 -155524.5455 298.1972 -37.6587 -3.7902 561490.5756 0.4996 0.4632 LDB: ============= START OF LOAD BALANCING ============== 984.417 LDB: ============== END OF LOAD BALANCING =============== 984.417 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 984.418 LDB: ============= START OF LOAD BALANCING ============== 984.678 LDB: Largest compute 5841 load 0.026179 is 21.9% of average load 0.119472 LDB: Average compute 0.001330 is 1.1% of average load 0.119472 LDB: TIME 984.682 LOAD: AVG 0.119472 MAX 0.171357 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.965 MB LDB: TIME 984.682 LOAD: AVG 0.119472 MAX 0.171357 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.965 MB LDB: TIME 984.682 LOAD: AVG 0.119472 MAX 0.171357 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.965 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 984.684 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 984.688 PRESSURE: 377000 -274.558 19.6344 -17.4613 19.6358 71.2163 -58.6486 -17.4612 -58.6495 -49.6377 GPRESSURE: 377000 -234.22 1.99675 -69.0256 50.6375 80.8131 13.4696 -45.4486 -160.816 9.08572 PRESSAVG: 377000 -24.3813 -41.0134 0.149115 -41.0133 37.348 -25.7612 0.149143 -25.7612 -2.01623 GPRESSAVG: 377000 -24.7568 -40.935 -0.0572572 -40.5855 37.5259 -25.9284 0.40293 -25.3314 -1.95627 TIMING: 377000 CPU: 983.086, 0.00259963/step Wall: 983.086, 0.00259963/step, 6.94897 hours remaining, 205.335938 MB of memory in use. ENERGY: 377000 586.4567 1719.7238 1730.6798 95.0025 -211416.7553 17767.2243 0.0000 0.0000 34160.9793 -155356.6887 296.2617 -189517.6680 -155262.7903 298.4323 -84.3266 -48.1072 560793.2307 3.6502 3.6043 PRESSURE: 378000 -75.4028 -63.9199 -129.229 -63.9204 -176.173 31.3171 -129.229 31.3171 -160.448 GPRESSURE: 378000 -49.8658 -114.154 -70.729 -62.8702 -157.034 -5.69993 -115.154 -54.7799 -105.218 PRESSAVG: 378000 10.5975 17.8477 -13.938 17.8477 -1.65242 -6.79891 -13.938 -6.79888 -12.5895 GPRESSAVG: 378000 10.4155 17.7439 -13.7952 17.8538 -1.30856 -6.56134 -14.2045 -6.86602 -12.7779 TIMING: 378000 CPU: 985.677, 0.00259139/step Wall: 985.677, 0.00259139/step, 6.92622 hours remaining, 205.539062 MB of memory in use. ENERGY: 378000 594.6670 1748.9399 1698.2489 90.8361 -212028.8669 17966.8746 0.0000 0.0000 34607.8087 -155321.4916 300.1369 -189929.3003 -155232.6287 299.2038 -137.3414 -104.0391 561842.6271 -1.2148 -1.2237 PRESSURE: 379000 -13.7684 70.627 42.5507 70.6262 206.301 -232.78 42.5506 -232.779 -102.552 GPRESSURE: 379000 41.801 65.6687 56.117 48.3665 201.688 -245.666 39.8768 -109.283 -54.5101 PRESSAVG: 379000 7.8956 10.2141 -10.3097 10.2142 2.61997 6.05026 -10.3096 6.05027 3.08732 GPRESSAVG: 379000 7.68426 10.5348 -10.3731 10.1103 2.53634 5.86587 -10.1554 5.79897 3.39122 TIMING: 379000 CPU: 988.259, 0.00258181/step Wall: 988.259, 0.00258181/step, 6.89989 hours remaining, 205.539062 MB of memory in use. ENERGY: 379000 647.8505 1797.7776 1724.0722 100.8383 -212727.4373 18416.2885 0.0000 0.0000 34642.0079 -155398.6023 300.4335 -190040.6102 -155304.6831 298.9366 29.9936 62.9930 561246.8103 4.5343 4.5373 PRESSURE: 380000 14.0302 80.4971 -56.8062 80.4968 160.517 -76.1003 -56.8042 -76.1014 30.6119 GPRESSURE: 380000 86.8825 87.7523 -33.1696 173.77 155.962 -48.3691 38.162 -104.802 73.2641 PRESSAVG: 380000 0.429994 15.2192 4.5603 15.2193 39.078 -60.6823 4.56032 -60.6823 -23.8818 GPRESSAVG: 380000 0.587041 14.7933 4.80722 15.1756 38.973 -59.8277 4.70516 -60.8113 -24.0182 TIMING: 380000 CPU: 990.847, 0.0025879/step Wall: 990.847, 0.0025879/step, 6.91544 hours remaining, 205.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 380000 607.8330 1804.3715 1719.4540 89.6615 -212528.6240 18424.7294 0.0000 0.0000 34662.3639 -155220.2107 300.6100 -189882.5746 -155128.7672 299.5389 68.3863 105.3695 562340.6826 5.2087 5.1806 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 380000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 380000 WRITING COORDINATES TO RESTART FILE AT STEP 380000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 380000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 994.865 LDB: ============== END OF LOAD BALANCING =============== 994.865 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 994.867 LDB: ============= START OF LOAD BALANCING ============== 995.126 LDB: Largest compute 5841 load 0.026299 is 22.0% of average load 0.119526 LDB: Average compute 0.001339 is 1.1% of average load 0.119526 LDB: TIME 995.129 LOAD: AVG 0.119526 MAX 0.168126 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.27 MB LDB: TIME 995.13 LOAD: AVG 0.119526 MAX 0.168126 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.473 MB LDB: TIME 995.13 LOAD: AVG 0.119526 MAX 0.168126 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.473 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 995.132 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 995.136 PRESSURE: 381000 116.922 -63.0196 7.67167 -63.021 -138.888 123.288 7.67198 123.288 -217.155 GPRESSURE: 381000 132.106 -53.0845 -53.338 -61.5005 -96.8175 106.43 25.741 173.019 -172.846 PRESSAVG: 381000 -15.1869 21.9804 -8.13111 21.9804 3.66749 17.0159 -8.13108 17.016 4.91505 GPRESSAVG: 381000 -15.2158 22.1427 -8.00705 21.7082 3.65964 16.462 -8.31159 17.6029 5.1437 TIMING: 381000 CPU: 993.532, 0.00268508/step Wall: 993.532, 0.00268508/step, 7.17439 hours remaining, 207.363281 MB of memory in use. ENERGY: 381000 587.2061 1822.1257 1714.1032 114.4936 -212203.9686 18063.0168 0.0000 0.0000 34629.7546 -155273.2685 300.3272 -189903.0231 -155174.5014 299.8284 -79.7069 -45.8523 560872.8040 -2.2015 -2.1375 PRESSURE: 382000 31.7019 -49.4676 -72.0368 -49.4676 41.4107 -57.0444 -72.0356 -57.0441 -144.821 GPRESSURE: 382000 47.6302 -185.076 -85.854 -35.0806 13.2365 28.3209 -72.2637 -79.2711 -41.0225 PRESSAVG: 382000 -31.3156 -29.1712 33.1948 -29.1712 23.8039 9.81257 33.1948 9.81256 17.115 GPRESSAVG: 382000 -31.3425 -28.8552 32.9685 -28.7937 23.855 9.82893 33.4504 9.36919 16.977 TIMING: 382000 CPU: 996.12, 0.0025884/step Wall: 996.12, 0.0025884/step, 6.91534 hours remaining, 207.476562 MB of memory in use. ENERGY: 382000 602.8562 1790.9271 1715.9856 95.2977 -212303.7393 18159.9854 0.0000 0.0000 34349.7242 -155588.9631 297.8986 -189938.6873 -155495.7521 299.6689 -23.9029 6.6147 560405.7604 3.2011 3.1631 PRESSURE: 383000 43.5385 -153.927 118.554 -153.927 173.361 55.7349 118.554 55.7354 171.14 GPRESSURE: 383000 82.3028 -176.95 102.384 -156.666 152.883 -53.0277 188.991 1.60657 251.984 PRESSAVG: 383000 -14.1653 -14.0578 17.5697 -14.0578 47.1409 3.56716 17.5697 3.56714 -42.0106 GPRESSAVG: 383000 -13.8808 -14.2838 17.9016 -14.5649 46.9763 3.60414 17.2579 3.54738 -42.2275 TIMING: 383000 CPU: 998.709, 0.00258841/step Wall: 998.709, 0.00258841/step, 6.91465 hours remaining, 207.476562 MB of memory in use. ENERGY: 383000 606.3462 1806.2380 1712.4044 99.9494 -212662.8383 18520.1661 0.0000 0.0000 34455.3083 -155462.4259 298.8143 -189917.7342 -155372.4227 299.4430 129.3465 162.3899 561067.3440 -3.0116 -3.0440 PRESSURE: 384000 -2.88925 20.9675 0.633824 20.9681 7.93621 86.3773 0.63267 86.3779 200.251 GPRESSURE: 384000 10.1456 36.091 106.074 -44.8086 3.31843 106.376 -71.602 124.406 283.905 PRESSAVG: 384000 -5.84899 -31.8542 32.7697 -31.8541 16.2142 3.28479 32.7697 3.28483 -14.8489 GPRESSAVG: 384000 -6.15047 -31.7454 32.7563 -31.6447 16.4175 3.01981 32.8458 3.35476 -14.8146 TIMING: 384000 CPU: 1001.3, 0.00258661/step Wall: 1001.3, 0.00258661/step, 6.90911 hours remaining, 207.476562 MB of memory in use. ENERGY: 384000 619.1717 1792.0709 1726.1777 108.0307 -212758.0482 18529.4682 0.0000 0.0000 34445.4027 -155537.7263 298.7284 -189983.1290 -155442.6476 299.2344 68.4326 99.1231 562569.2244 -1.4946 -1.5158 LDB: ============= START OF LOAD BALANCING ============== 1005.23 LDB: ============== END OF LOAD BALANCING =============== 1005.23 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1005.23 LDB: ============= START OF LOAD BALANCING ============== 1005.49 LDB: Largest compute 5841 load 0.024931 is 20.9% of average load 0.119509 LDB: Average compute 0.001341 is 1.1% of average load 0.119509 LDB: TIME 1005.49 LOAD: AVG 0.119509 MAX 0.171374 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.297 MB LDB: TIME 1005.49 LOAD: AVG 0.119509 MAX 0.171374 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.5 MB LDB: TIME 1005.49 LOAD: AVG 0.119509 MAX 0.171374 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.5 MB LDB: ============== END OF LOAD BALANCING =============== 1005.49 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1005.5 PRESSURE: 385000 -255.418 12.0631 -10.6079 12.064 38.9278 -61.8497 -10.6085 -61.8518 -52.6888 GPRESSURE: 385000 -205.458 39.3628 -28.7778 102.51 85.5649 -121.715 -37.1974 -20.8432 -53.8904 PRESSAVG: 385000 28.465 24.2266 18.5768 24.2266 -1.77417 11.2149 18.5767 11.2149 -33.9234 GPRESSAVG: 385000 28.4418 24.2965 18.2974 24.346 -1.93224 10.8857 18.6229 12.1776 -33.8863 TIMING: 385000 CPU: 1003.9, 0.00260788/step Wall: 1003.9, 0.00260788/step, 6.96521 hours remaining, 205.160156 MB of memory in use. ENERGY: 385000 591.2337 1840.4289 1737.8038 89.3541 -211826.4044 18145.3029 0.0000 0.0000 34283.2938 -155138.9872 297.3225 -189422.2810 -155045.4168 299.5555 -89.7264 -57.9279 562736.6753 -2.4109 -2.4589 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 385000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 385000 WRITING COORDINATES TO RESTART FILE AT STEP 385000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 385000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 386000 -339.411 -19.9616 -63.6922 -19.9621 59.0008 -111.674 -63.6906 -111.674 241.261 GPRESSURE: 386000 -328.065 -56.5952 -124.533 43.8754 109.517 -53.6436 -97.152 -67.003 280.116 PRESSAVG: 386000 6.8645 6.77898 17.8763 6.77906 0.164966 0.482902 17.8763 0.482951 -9.88343 GPRESSAVG: 386000 6.93021 6.3073 18.1299 6.97846 0.04546 0.993656 17.7767 -0.0473678 -9.86058 TIMING: 386000 CPU: 1006.56, 0.00265797/step Wall: 1006.56, 0.00265797/step, 7.09826 hours remaining, 205.160156 MB of memory in use. ENERGY: 386000 602.8125 1777.9859 1695.0971 99.5645 -212274.0906 18126.3505 0.0000 0.0000 34986.6741 -154985.6060 303.4226 -189972.2801 -154893.2318 299.8598 -13.0499 20.5226 561947.2506 -0.9513 -0.9616 PRESSURE: 387000 -84.8622 45.056 3.73228 45.0569 -23.408 46.2773 3.73233 46.2773 -149.64 GPRESSURE: 387000 -98.3565 62.969 4.39809 55.2831 43.737 72.9996 52.1402 -27.6405 -123.407 PRESSAVG: 387000 -49.0637 12.6032 16.7575 12.6032 17.7821 -33.3552 16.7575 -33.3552 24.4661 GPRESSAVG: 387000 -49.4232 12.7569 16.5129 12.4353 18.1135 -33.1828 16.6676 -33.7674 24.5028 TIMING: 387000 CPU: 1009.15, 0.00258642/step Wall: 1009.15, 0.00258642/step, 6.90645 hours remaining, 205.160156 MB of memory in use. ENERGY: 387000 583.8744 1824.0331 1710.9359 102.1674 -211983.2358 18122.1105 0.0000 0.0000 34399.0927 -155241.0218 298.3268 -189640.1145 -155153.0592 299.4509 -85.9700 -59.3420 562110.9096 -2.2718 -2.2690 PRESSURE: 388000 -40.809 -141.626 36.0964 -141.627 74.3287 -164.314 36.0966 -164.316 -212.793 GPRESSURE: 388000 37.1929 -140.569 41.6068 -87.83 87.6969 -209.525 72.2535 -205.481 -194.66 PRESSAVG: 388000 0.677262 23.4821 -6.98574 23.4821 8.13143 -14.89 -6.98577 -14.89 -19.9439 GPRESSAVG: 388000 0.891279 23.6589 -7.13307 23.1978 7.82908 -14.8972 -6.48709 -14.6037 -19.8627 TIMING: 388000 CPU: 1011.74, 0.00258804/step Wall: 1011.74, 0.00258804/step, 6.91006 hours remaining, 205.328125 MB of memory in use. ENERGY: 388000 579.8236 1775.5417 1740.9976 106.5602 -211989.5724 18006.7913 0.0000 0.0000 34700.1422 -155079.7158 300.9376 -189779.8580 -154978.6378 299.9585 -59.7577 -23.2568 560921.4778 -3.7117 -3.7141 LDB: ============= START OF LOAD BALANCING ============== 1015.66 LDB: ============== END OF LOAD BALANCING =============== 1015.66 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1015.67 LDB: ============= START OF LOAD BALANCING ============== 1015.92 LDB: Largest compute 5841 load 0.025845 is 21.6% of average load 0.119465 LDB: Average compute 0.001334 is 1.1% of average load 0.119465 LDB: TIME 1015.93 LOAD: AVG 0.119465 MAX 0.16626 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.215 MB LDB: TIME 1015.93 LOAD: AVG 0.119465 MAX 0.16626 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.215 MB LDB: TIME 1015.93 LOAD: AVG 0.119465 MAX 0.16626 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.215 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1015.93 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1015.93 PRESSURE: 389000 50.3568 -2.17098 -16.0757 -2.17173 -177.959 122.433 -16.0747 122.43 311.279 GPRESSURE: 389000 50.3313 77.8565 -110.541 -10.4516 -116.384 77.7864 1.81529 129.524 350.316 PRESSAVG: 389000 -13.3299 1.85043 -0.492014 1.85038 2.07214 0.420803 -0.491988 0.42081 1.59436 GPRESSAVG: 389000 -13.1107 2.03662 0.120228 1.85172 1.7596 0.275716 -0.787939 0.176445 1.85411 TIMING: 389000 CPU: 1014.33, 0.00259529/step Wall: 1014.33, 0.00259529/step, 6.92871 hours remaining, 205.703125 MB of memory in use. ENERGY: 389000 588.6756 1832.7406 1734.1654 110.5465 -212394.5234 18284.6454 0.0000 0.0000 34222.5928 -155621.1571 296.7961 -189843.7499 -155531.0788 299.0762 61.2258 94.7547 561911.7989 -3.2211 -3.1657 PRESSURE: 390000 -48.0006 45.0148 75.402 45.014 -11.7356 176.705 75.402 176.706 -21.7994 GPRESSURE: 390000 -22.1522 71.2512 76.7043 32.6714 38.2469 214.146 49.8766 141.303 1.98683 PRESSAVG: 390000 -14.3134 -4.00679 7.84273 -4.0068 -5.05929 -1.76882 7.84272 -1.76883 10.2526 GPRESSAVG: 390000 -14.705 -4.70034 7.81944 -3.83729 -4.82001 -1.5427 7.50188 -1.93545 10.3059 TIMING: 390000 CPU: 1016.92, 0.00258836/step Wall: 1016.92, 0.00258836/step, 6.9095 hours remaining, 205.703125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 390000 602.7155 1804.3363 1718.1965 110.5236 -212501.3524 18190.0753 0.0000 0.0000 34332.1043 -155743.4009 297.7458 -190075.5051 -155651.4867 298.6248 -27.1786 6.0272 561382.8653 -3.0400 -3.0730 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 390000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 390000 WRITING COORDINATES TO RESTART FILE AT STEP 390000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 390000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 391000 -113.112 244.625 -37.4045 244.626 -17.8933 -14.2871 -37.4031 -14.2864 -93.0901 GPRESSURE: 391000 -93.2037 178.227 -12.732 296.014 25.8206 -30.467 -66.1202 33.7948 -66.6225 PRESSAVG: 391000 -33.29 -14.6624 -12.0332 -14.6624 14.1426 -21.4419 -12.0332 -21.4419 14.6226 GPRESSAVG: 391000 -33.354 -14.4885 -12.143 -14.8607 14.1793 -21.4933 -11.8015 -21.3113 14.5577 TIMING: 391000 CPU: 1019.55, 0.00263528/step Wall: 1019.55, 0.00263528/step, 7.03399 hours remaining, 205.703125 MB of memory in use. ENERGY: 391000 645.2293 1796.3172 1726.2960 101.3744 -212411.9308 18159.1534 0.0000 0.0000 34580.1508 -155403.4097 299.8970 -189983.5605 -155304.0342 298.8495 -74.6985 -44.6685 562415.7299 -1.5082 -1.5390 PRESSURE: 392000 245.4 -47.293 32.7009 -47.2929 -329.496 48.7581 32.7013 48.7585 -132.595 GPRESSURE: 392000 238.903 0.488663 35.2975 -16.0987 -260.072 83.1317 56.9763 59.8975 -97.4018 PRESSAVG: 392000 -18.3021 0.10102 -15.1278 0.101046 -42.056 14.7848 -15.1278 14.7848 41.1392 GPRESSAVG: 392000 -18.3204 0.4125 -14.8554 0.39498 -42.0315 14.5285 -15.1777 14.7978 41.0624 TIMING: 392000 CPU: 1022.14, 0.00258833/step Wall: 1022.14, 0.00258833/step, 6.90797 hours remaining, 205.703125 MB of memory in use. ENERGY: 392000 610.4755 1777.7790 1738.4701 116.6012 -212020.2658 18165.1554 0.0000 0.0000 34424.8383 -155186.9462 298.5501 -189611.7845 -155095.5108 299.4278 -72.2302 -39.5233 562825.6767 -6.4063 -6.4298 LDB: ============= START OF LOAD BALANCING ============== 1026.07 LDB: ============== END OF LOAD BALANCING =============== 1026.07 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1026.07 LDB: ============= START OF LOAD BALANCING ============== 1026.33 LDB: Largest compute 5841 load 0.024954 is 20.9% of average load 0.119447 LDB: Average compute 0.001342 is 1.1% of average load 0.119447 LDB: TIME 1026.34 LOAD: AVG 0.119447 MAX 0.167 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.059 MB LDB: TIME 1026.34 LOAD: AVG 0.119447 MAX 0.167 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.059 MB LDB: TIME 1026.34 LOAD: AVG 0.119447 MAX 0.167 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.059 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1026.34 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1026.34 PRESSURE: 393000 -76.159 -180.327 108.222 -180.326 97.4541 106.724 108.221 106.724 -10.1475 GPRESSURE: 393000 -2.4154 -111.496 148.011 -211.73 127.279 86.2426 1.50413 81.4488 -15.4568 PRESSAVG: 393000 -18.8867 -11.1575 -15.4633 -11.1576 31.9694 25.5044 -15.4634 25.5044 -12.3034 GPRESSAVG: 393000 -18.582 -11.2135 -15.6099 -11.2783 31.857 25.2767 -15.7325 25.7279 -12.283 TIMING: 393000 CPU: 1024.74, 0.00259872/step Wall: 1024.74, 0.00259872/step, 6.93497 hours remaining, 207.019531 MB of memory in use. ENERGY: 393000 660.5359 1779.2809 1721.3077 110.7779 -212404.6206 18339.8550 0.0000 0.0000 34596.9936 -155195.8696 300.0431 -189792.8632 -155104.7645 299.5932 3.7158 36.4690 561364.6730 0.2598 0.3306 PRESSURE: 394000 -120.379 -18.8376 27.3553 -18.837 -240.883 -34.8364 27.3551 -34.8372 70.2012 GPRESSURE: 394000 -132.401 0.442828 33.7951 -31.2667 -142.854 -131.082 45.1314 0.0794067 81.2564 PRESSAVG: 394000 4.13479 0.200263 -1.61254 0.200279 -6.44375 -37.1945 -1.61253 -37.1944 1.22043 GPRESSAVG: 394000 3.91482 0.223228 -1.40252 0.314069 -6.27181 -37.0405 -1.37419 -37.2441 1.2342 TIMING: 394000 CPU: 1027.33, 0.00258928/step Wall: 1027.33, 0.00258928/step, 6.90907 hours remaining, 207.019531 MB of memory in use. ENERGY: 394000 613.8807 1846.2966 1744.7408 91.3287 -212082.8790 18156.2198 0.0000 0.0000 34502.4002 -155128.0123 299.2227 -189630.4125 -155042.5790 299.8768 -97.0201 -64.6663 561303.4673 -0.3628 -0.3743 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 395000 WRITING COORDINATES TO RESTART FILE AT STEP 395000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 395000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 395000 45.9032 -39.1741 59.9735 -39.1734 -65.8335 -35.1595 59.9729 -35.1582 -126.938 GPRESSURE: 395000 79.7117 -82.7992 103.193 -41.923 -25.6588 -13.0267 3.52838 -63.1374 -107.937 PRESSAVG: 395000 -19.1557 4.16022 14.4727 4.16023 61.5319 3.01824 14.4727 3.01829 -39.0574 GPRESSAVG: 395000 -19.116 3.69485 14.4939 4.04715 61.8579 2.95496 14.3337 2.88093 -39.2564 TIMING: 395000 CPU: 1029.93, 0.00260146/step Wall: 1029.93, 0.00260146/step, 6.94085 hours remaining, 207.019531 MB of memory in use. ENERGY: 395000 607.9770 1822.4422 1731.2324 101.0308 -212140.6568 18196.7049 0.0000 0.0000 34386.7094 -155294.5601 298.2194 -189681.2695 -155194.8123 299.5687 -48.9560 -17.9615 562678.9010 1.1063 1.1618 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 395000 PRESSURE: 396000 44.7006 75.669 19.4802 75.6688 -39.5865 27.2438 19.4796 27.2454 -28.0645 GPRESSURE: 396000 79.5358 46.9259 15.2061 103.046 -21.5178 98.311 38.64 5.59558 14.8455 PRESSAVG: 396000 2.09051 6.87126 17.5969 6.87128 -29.5067 -8.04415 17.597 -8.04411 38.0221 GPRESSAVG: 396000 1.91706 7.45474 17.4351 6.72955 -29.3461 -8.04866 17.9716 -8.22553 38.2367 TIMING: 396000 CPU: 1032.52, 0.00258697/step Wall: 1032.52, 0.00258697/step, 6.90145 hours remaining, 207.019531 MB of memory in use. ENERGY: 396000 591.5175 1801.0329 1743.8946 102.0489 -212752.7935 18433.5279 0.0000 0.0000 34576.7419 -155504.0298 299.8674 -190080.7717 -155406.5199 299.0636 -7.6501 24.2878 561822.7391 3.5353 3.6026 LDB: ============= START OF LOAD BALANCING ============== 1036.45 LDB: ============== END OF LOAD BALANCING =============== 1036.45 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1036.45 LDB: ============= START OF LOAD BALANCING ============== 1036.71 LDB: Largest compute 5841 load 0.025492 is 21.3% of average load 0.119459 LDB: Average compute 0.001335 is 1.1% of average load 0.119459 LDB: TIME 1036.72 LOAD: AVG 0.119459 MAX 0.168898 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.133 MB LDB: TIME 1036.72 LOAD: AVG 0.119459 MAX 0.168898 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.199 MB LDB: TIME 1036.72 LOAD: AVG 0.119459 MAX 0.168898 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.199 MB LDB: ============== END OF LOAD BALANCING =============== 1036.72 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1036.72 PRESSURE: 397000 190.909 17.7645 -130.897 17.7634 -183.86 99.9021 -130.896 99.9032 140.584 GPRESSURE: 397000 220.99 15.4821 -80.9588 42.9361 -180.269 25.3153 -101.69 214.545 205.23 PRESSAVG: 397000 12.1136 17.7993 10.3118 17.7993 -13.7755 -13.5898 10.3117 -13.5899 -0.277881 GPRESSAVG: 397000 12.3016 17.8388 10.5914 18.0473 -14.161 -13.8737 9.94324 -13.1918 -0.24022 TIMING: 397000 CPU: 1035.13, 0.00260734/step Wall: 1035.13, 0.00260734/step, 6.95508 hours remaining, 206.539062 MB of memory in use. ENERGY: 397000 620.0131 1777.2450 1755.6634 94.4490 -212194.3659 18312.3165 0.0000 0.0000 34531.5346 -155103.1443 299.4754 -189634.6788 -155017.9475 299.4977 49.2111 81.9837 560272.4243 -0.6466 -0.6999 PRESSURE: 398000 57.8516 -3.0199 3.76068 -3.01972 -183.459 168.158 3.7596 168.158 -115.338 GPRESSURE: 398000 105.731 73.0322 -0.630795 -17.0817 -199.92 178.435 17.83 188.66 -54.6171 PRESSAVG: 398000 -3.81241 12.9924 3.27322 12.9923 -30.3308 9.25775 3.27324 9.25771 17.8988 GPRESSAVG: 398000 -3.75064 13.1376 2.9011 13.0022 -30.0933 9.35998 3.37097 9.53371 17.7915 TIMING: 398000 CPU: 1037.72, 0.0025946/step Wall: 1037.72, 0.0025946/step, 6.92039 hours remaining, 206.898438 MB of memory in use. ENERGY: 398000 616.5212 1814.8705 1699.8308 98.9915 -212174.4066 18200.6198 0.0000 0.0000 34452.4321 -155291.1406 298.7894 -189743.5727 -155197.8649 299.5113 -80.3150 -49.6020 562871.6797 -5.4148 -5.3508 PRESSURE: 399000 -239.662 74.0432 118.443 74.0425 -84.1774 -156.13 118.443 -156.131 -153.443 GPRESSURE: 399000 -238.5 109.804 93.366 46.216 -31.4669 -85.7455 78.7444 -140.547 -100.058 PRESSAVG: 399000 -13.8799 -13.242 17.0509 -13.242 17.9059 22.7092 17.0509 22.7092 -7.31186 GPRESSAVG: 399000 -13.8111 -13.4919 17.3862 -13.4477 18.0702 22.9121 17.2349 22.3757 -7.36149 TIMING: 399000 CPU: 1040.3, 0.00258246/step Wall: 1040.3, 0.00258246/step, 6.88727 hours remaining, 206.898438 MB of memory in use. ENERGY: 399000 563.6806 1791.0011 1742.4827 100.7362 -211969.0990 17926.7099 0.0000 0.0000 34591.8355 -155252.6530 299.9983 -189844.4886 -155159.0909 299.6577 -159.0939 -123.3414 562994.9497 -1.0953 -1.0341 PRESSURE: 400000 -128.323 47.0676 99.097 47.0667 -120.813 94.8768 99.0966 94.8767 208.161 GPRESSURE: 400000 -126.576 95.275 202.314 6.20007 -62.9296 185.804 27.2066 68.9704 252.724 PRESSAVG: 400000 31.3433 -1.33352 6.76653 -1.33354 -40.8526 14.4782 6.76651 14.4782 16.131 GPRESSAVG: 400000 31.4815 -1.57299 6.53953 -0.331706 -40.6486 14.2895 6.7532 14.5557 15.9095 TIMING: 400000 CPU: 1042.89, 0.00258434/step Wall: 1042.89, 0.00258434/step, 6.89158 hours remaining, 206.898438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 400000 649.3438 1806.9990 1737.2594 93.6469 -212497.2374 18365.6280 0.0000 0.0000 34618.8077 -155225.5526 300.2323 -189844.3603 -155130.8814 299.4649 -13.6582 21.0730 560257.3212 2.2072 2.2475 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 400000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 400000 WRITING COORDINATES TO RESTART FILE AT STEP 400000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 400000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 1046.9 LDB: ============== END OF LOAD BALANCING =============== 1046.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1046.9 LDB: ============= START OF LOAD BALANCING ============== 1047.16 LDB: Largest compute 5841 load 0.024751 is 20.7% of average load 0.119456 LDB: Average compute 0.001338 is 1.1% of average load 0.119456 LDB: TIME 1047.16 LOAD: AVG 0.119456 MAX 0.169041 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.254 MB LDB: TIME 1047.16 LOAD: AVG 0.119456 MAX 0.169041 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.457 MB LDB: TIME 1047.16 LOAD: AVG 0.119456 MAX 0.169041 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.457 MB LDB: ============== END OF LOAD BALANCING =============== 1047.17 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1047.17 PRESSURE: 401000 -186.29 46.6434 -60.005 46.6451 69.6417 6.20487 -60.0053 6.20409 -36.8698 GPRESSURE: 401000 -101.253 136.044 -48.3888 64.7577 20.1307 -20.9766 -101.121 22.669 27.6747 PRESSAVG: 401000 -37.9812 -0.155912 7.52396 -0.155924 51.8582 5.09077 7.52395 5.09074 -13.1185 GPRESSAVG: 401000 -38.3348 0.41859 7.86371 -1.04066 51.82 4.91173 7.54954 4.95976 -12.8783 TIMING: 401000 CPU: 1045.56, 0.00267554/step Wall: 1045.56, 0.00267554/step, 7.13403 hours remaining, 206.308594 MB of memory in use. ENERGY: 401000 573.1942 1810.3785 1715.6941 103.1706 -212007.9369 18040.0976 0.0000 0.0000 34456.1174 -155309.2845 298.8213 -189765.4019 -155217.4413 299.1215 -51.1727 -17.8158 560244.8652 0.2528 0.2023 PRESSURE: 402000 208.036 52.5515 150.554 52.5513 61.4418 76.6703 150.555 76.6707 176.937 GPRESSURE: 402000 258.943 10.8193 93.9186 141.513 124.655 45.8274 186.018 25.1156 167.406 PRESSAVG: 402000 -22.455 36.1917 -11.7161 36.1918 -8.49892 17.3005 -11.7161 17.3006 63.6924 GPRESSAVG: 402000 -22.1365 36.0261 -11.7779 36.5389 -8.43228 17.6318 -11.2601 17.3606 63.4304 TIMING: 402000 CPU: 1048.16, 0.0025914/step Wall: 1048.16, 0.0025914/step, 6.90895 hours remaining, 206.308594 MB of memory in use. ENERGY: 402000 611.0828 1830.3714 1717.4221 96.2324 -212367.5978 18382.3062 0.0000 0.0000 34560.3339 -155169.8491 299.7251 -189730.1830 -155086.9380 299.5116 148.8050 183.6679 561046.7746 10.9128 10.9539 PRESSURE: 403000 222.225 219.657 -14.6768 219.658 -118.201 15.0636 -14.6766 15.0632 -17.596 GPRESSURE: 403000 244.51 223.655 20.9113 208.703 -72.9068 -29.7883 -38.5017 124.696 22.4442 PRESSAVG: 403000 -12.6413 7.35286 19.5374 7.35287 20.0916 14.4147 19.5374 14.4147 -12.6896 GPRESSAVG: 403000 -12.7802 7.34504 19.6725 7.06767 20.2206 14.938 18.7994 14.126 -12.7859 TIMING: 403000 CPU: 1050.75, 0.00259627/step Wall: 1050.75, 0.00259627/step, 6.92122 hours remaining, 206.308594 MB of memory in use. ENERGY: 403000 583.9014 1782.2699 1746.2625 89.1091 -212246.5733 18271.6677 0.0000 0.0000 34598.5748 -155174.7879 300.0568 -189773.3627 -155083.4623 299.5077 28.8095 64.6824 560937.0588 -1.7465 -1.7818 PRESSURE: 404000 232.346 151.45 29.7998 151.451 99.3498 -131.291 29.8 -131.291 16.5471 GPRESSURE: 404000 259.182 93.9604 46.6802 150.961 70.6437 -150.527 120.249 -133.797 129.689 PRESSAVG: 404000 13.9391 28.3791 0.817466 28.3791 15.7922 19.7116 0.817449 19.7117 -3.18408 GPRESSAVG: 404000 14.2012 28.3535 0.300844 28.5039 15.6539 19.0387 1.3862 19.8713 -2.94768 TIMING: 404000 CPU: 1053.35, 0.0025969/step Wall: 1053.35, 0.0025969/step, 6.92218 hours remaining, 206.308594 MB of memory in use. ENERGY: 404000 639.5267 1826.2285 1735.4536 105.3162 -212565.3242 18437.7213 0.0000 0.0000 34319.0294 -155502.0485 297.6324 -189821.0779 -155412.9385 299.5181 116.0808 153.1717 559198.8241 8.8491 8.9691 LDB: ============= START OF LOAD BALANCING ============== 1057.28 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 1057.28 LDB: =============== DONE WITH MIGRATION ================ 1057.28 LDB: ============= START OF LOAD BALANCING ============== 1057.54 LDB: Largest compute 5841 load 0.023861 is 20.0% of average load 0.119519 LDB: Average compute 0.001342 is 1.1% of average load 0.119519 LDB: TIME 1057.55 LOAD: AVG 0.119519 MAX 0.16425 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.816 MB LDB: TIME 1057.55 LOAD: AVG 0.119519 MAX 0.16425 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.965 MB LDB: TIME 1057.55 LOAD: AVG 0.119519 MAX 0.16425 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.965 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1057.55 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1057.55 PRESSURE: 405000 41.7549 79.8445 -59.5889 79.8438 -244.726 52.773 -59.5892 52.7735 186.878 GPRESSURE: 405000 43.9271 40.2486 -107.899 92.2223 -163.942 33.584 39.0822 61.0515 196.509 PRESSAVG: 405000 -3.72369 7.91977 -10.6592 7.9198 -10.9295 10.0234 -10.6592 10.0234 20.9499 GPRESSAVG: 405000 -3.92362 8.29703 -10.7389 8.37718 -10.8606 10.1391 -10.9951 9.75203 20.9453 TIMING: 405000 CPU: 1055.95, 0.00260362/step Wall: 1055.95, 0.00260362/step, 6.93938 hours remaining, 207.000000 MB of memory in use. ENERGY: 405000 598.7747 1818.8212 1735.7327 95.1330 -212391.1631 18230.1721 0.0000 0.0000 34684.4765 -155228.0529 300.8018 -189912.5294 -155135.5257 299.9735 -5.3643 25.4979 560980.1073 2.0989 2.0537 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 405000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 405000 WRITING COORDINATES TO RESTART FILE AT STEP 405000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 405000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 406000 -219.181 86.5482 -77.381 86.5471 -8.27379 -5.13823 -77.3803 -5.13947 -51.0383 GPRESSURE: 406000 -148.046 122.958 -2.4881 28.0932 -0.4103 -45.9854 -75.9813 -34.1324 -20.1416 PRESSAVG: 406000 2.04958 45.9077 -19.4853 45.9077 19.2283 14.3161 -19.4852 14.3161 -9.61059 GPRESSAVG: 406000 2.08469 45.9402 -18.9638 45.2373 19.1857 13.7791 -19.4447 14.5749 -9.47973 TIMING: 406000 CPU: 1058.75, 0.00280034/step Wall: 1058.75, 0.00280034/step, 7.4629 hours remaining, 207.203125 MB of memory in use. ENERGY: 406000 625.9359 1792.6155 1741.1860 108.3060 -212026.1125 18048.8406 0.0000 0.0000 34653.4751 -155055.7533 300.5329 -189709.2285 -154962.6053 299.6109 -92.8310 -56.1992 561444.2664 3.8891 3.9302 PRESSURE: 407000 -138.775 66.0754 121.397 66.0753 -15.6978 21.2374 121.398 21.2368 -167.005 GPRESSURE: 407000 -117.889 138.167 47.2174 74.8605 25.6884 35.875 47.6897 -7.95049 -116.913 PRESSAVG: 407000 11.4 44.5575 10.8797 44.5575 -0.476098 4.62121 10.8797 4.62122 -16.3041 GPRESSAVG: 407000 11.3171 43.9738 10.463 44.8215 -0.205084 4.70888 11.0464 4.75626 -16.4537 TIMING: 407000 CPU: 1061.35, 0.00259627/step Wall: 1061.35, 0.00259627/step, 6.91834 hours remaining, 207.203125 MB of memory in use. ENERGY: 407000 615.1099 1781.0893 1736.9544 106.7247 -211985.4544 18162.1710 0.0000 0.0000 34701.7211 -154881.6841 300.9513 -189583.4051 -154797.3510 300.1833 -107.1594 -69.7044 562326.5606 -1.7934 -1.7806 PRESSURE: 408000 -98.2801 71.5146 135.598 71.5135 245.406 -190.381 135.6 -190.381 15.4585 GPRESSURE: 408000 -52.5445 117.65 63.1247 99.6098 269.401 -278.781 196.481 -124.569 47.7287 PRESSAVG: 408000 7.80706 27.2445 6.58381 27.2445 13.2529 -1.09535 6.5838 -1.09539 -7.8211 GPRESSAVG: 408000 7.99826 27.7383 6.75406 27.2838 13.1085 -1.00665 6.59821 -1.31116 -7.92417 TIMING: 408000 CPU: 1063.95, 0.00259908/step Wall: 1063.95, 0.00259908/step, 6.92511 hours remaining, 207.203125 MB of memory in use. ENERGY: 408000 576.9523 1786.3483 1721.9056 92.2023 -212445.9164 18321.1708 0.0000 0.0000 34765.6902 -155181.6468 301.5061 -189947.3371 -155083.4579 300.3658 54.1947 88.1951 561546.7868 4.4129 4.3942 LDB: ============= START OF LOAD BALANCING ============== 1067.88 LDB: ============== END OF LOAD BALANCING =============== 1067.88 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1067.88 LDB: ============= START OF LOAD BALANCING ============== 1068.14 LDB: Largest compute 5841 load 0.025846 is 21.6% of average load 0.119480 LDB: Average compute 0.001337 is 1.1% of average load 0.119480 LDB: TIME 1068.14 LOAD: AVG 0.11948 MAX 0.168632 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.625 MB LDB: TIME 1068.14 LOAD: AVG 0.11948 MAX 0.168632 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.695 MB LDB: TIME 1068.14 LOAD: AVG 0.11948 MAX 0.168632 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.695 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1068.15 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1068.15 PRESSURE: 409000 -103.12 53.9288 -12.5947 53.9292 -100.58 -47.3284 -12.5945 -47.3272 10.9108 GPRESSURE: 409000 -58.158 135.63 44.4939 41.135 -58.7509 -30.2096 22.4801 -54.807 38.8096 PRESSAVG: 409000 -18.4354 -10.6784 5.25517 -10.6785 -12.8059 5.42081 5.25521 5.42082 28.7877 GPRESSAVG: 409000 -18.6536 -10.5536 5.75672 -10.839 -12.7007 5.53733 5.25994 5.77813 28.9324 TIMING: 409000 CPU: 1066.56, 0.00261035/step Wall: 1066.56, 0.00261035/step, 6.95442 hours remaining, 206.726562 MB of memory in use. ENERGY: 409000 591.1528 1836.4880 1727.5456 110.6313 -212152.0770 18101.6469 0.0000 0.0000 34470.6337 -155313.9788 298.9472 -189784.6125 -155222.3146 299.3376 -64.2630 -26.0331 561083.3997 -0.8178 -0.8073 PRESSURE: 410000 -49.4791 94.6498 -99.4341 94.6506 -139.781 2.94074 -99.4331 2.94195 -142.866 GPRESSURE: 410000 -14.6078 215.489 -104.041 -78.4127 -97.5841 33.8117 1.64475 83.9211 -114.173 PRESSAVG: 410000 25.8322 5.26833 -7.43628 5.26832 25.2837 -16.6114 -7.4363 -16.6113 -43.9115 GPRESSAVG: 410000 26.0712 4.7324 -7.83335 5.48553 25.001 -16.513 -6.9303 -16.8567 -43.9829 TIMING: 410000 CPU: 1069.15, 0.00259499/step Wall: 1069.15, 0.00259499/step, 6.91276 hours remaining, 206.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 410000 639.2181 1776.9581 1722.6862 92.9793 -211918.9055 18087.9029 0.0000 0.0000 34456.5234 -155142.6374 298.8248 -189599.1608 -155044.8370 299.2119 -110.7086 -75.4549 560271.8968 2.4015 2.3631 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 410000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 410000 WRITING COORDINATES TO RESTART FILE AT STEP 410000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 410000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 411000 210.558 39.3844 130.131 39.3841 -37.821 44.4588 130.13 44.4602 -39.019 GPRESSURE: 411000 201.021 72.3903 136.447 49.0182 36.3958 -12.059 104.203 21.8776 -14.4204 PRESSAVG: 411000 -14.3741 -9.83062 22.8363 -9.83059 15.1469 -4.69967 22.8363 -4.69972 -2.56551 GPRESSAVG: 411000 -14.8269 -9.36733 22.9065 -10.1844 15.0162 -5.32681 22.2642 -4.03146 -2.39534 TIMING: 411000 CPU: 1071.76, 0.00260688/step Wall: 1071.76, 0.00260688/step, 6.9437 hours remaining, 207.121094 MB of memory in use. ENERGY: 411000 584.3298 1793.3107 1720.7960 102.9752 -212164.6223 18091.4241 0.0000 0.0000 34446.3329 -155425.4536 298.7365 -189871.7866 -155329.0315 299.2416 44.5725 74.3321 559976.7852 -0.5976 -0.7354 PRESSURE: 412000 -181.192 18.1793 -139.806 18.1792 94.8222 43.3093 -139.807 43.3096 -2.46077 GPRESSURE: 412000 -198.788 94.4827 -114.283 -51.9043 104.03 16.7051 -129.732 72.4631 94.5033 PRESSAVG: 412000 -48.3264 -2.08385 -9.69013 -2.08387 55.4142 -10.0486 -9.69012 -10.0486 -4.05295 GPRESSAVG: 412000 -48.4154 -2.70127 -9.77625 -1.8266 55.3696 -9.41606 -9.66333 -10.453 -3.90117 TIMING: 412000 CPU: 1074.34, 0.0025792/step Wall: 1074.34, 0.0025792/step, 6.86926 hours remaining, 207.121094 MB of memory in use. ENERGY: 412000 592.0839 1822.0823 1727.1796 105.8021 -212643.9550 18224.3679 0.0000 0.0000 34568.2891 -155604.1501 299.7941 -190172.4391 -155513.3430 298.6808 -29.6101 -0.0849 560938.5708 1.0116 1.0177 LDB: ============= START OF LOAD BALANCING ============== 1078.27 LDB: ============== END OF LOAD BALANCING =============== 1078.27 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1078.27 LDB: ============= START OF LOAD BALANCING ============== 1078.53 LDB: Largest compute 5841 load 0.023833 is 19.9% of average load 0.119507 LDB: Average compute 0.001338 is 1.1% of average load 0.119507 LDB: TIME 1078.53 LOAD: AVG 0.119507 MAX 0.168883 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.051 MB LDB: TIME 1078.53 LOAD: AVG 0.119507 MAX 0.168883 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.051 MB LDB: TIME 1078.53 LOAD: AVG 0.119507 MAX 0.168883 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.051 MB LDB: ============== END OF LOAD BALANCING =============== 1078.54 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1078.54 PRESSURE: 413000 -113.663 -70.3763 -152.435 -70.3759 -90.3681 -69.2684 -152.435 -69.2665 -283.223 GPRESSURE: 413000 -145.849 -45.4282 -212.208 -169.381 -40.9972 -63.8728 -116.933 -111.915 -201.06 PRESSAVG: 413000 -4.3726 -8.5309 -29.4677 -8.5309 -2.38209 14.4866 -29.4677 14.4867 22.912 GPRESSAVG: 413000 -4.2718 -8.4701 -29.5179 -8.6487 -2.63567 14.2907 -29.5496 14.6644 23.1166 TIMING: 413000 CPU: 1076.94, 0.00260324/step Wall: 1076.94, 0.00260324/step, 6.93256 hours remaining, 209.042969 MB of memory in use. ENERGY: 413000 608.4665 1779.9945 1711.0971 105.3865 -212217.5875 18127.3702 0.0000 0.0000 34213.2675 -155672.0051 296.7152 -189885.2726 -155573.9961 298.4597 -162.4178 -129.3020 562784.2157 5.3858 5.4030 PRESSURE: 414000 -230.962 25.7469 53.7256 25.7474 -72.3984 -40.0207 53.7251 -40.0203 -84.0178 GPRESSURE: 414000 -216.432 -112.925 59.8551 89.0764 -46.1427 -5.01408 34.8659 -29.9894 -25.5703 PRESSAVG: 414000 9.99133 16.6406 4.53041 16.6406 -7.60438 -22.783 4.53041 -22.783 2.72685 GPRESSAVG: 414000 10.129 16.8171 4.82838 16.8126 -7.54357 -22.693 4.40883 -23.0208 2.52733 TIMING: 414000 CPU: 1079.53, 0.00258789/step Wall: 1079.53, 0.00258789/step, 6.89099 hours remaining, 209.507812 MB of memory in use. ENERGY: 414000 616.7594 1791.5336 1708.9244 101.8469 -212497.8679 18147.8871 0.0000 0.0000 34432.3991 -155698.5174 298.6156 -190130.9165 -155607.0627 298.3183 -129.1260 -96.0484 560526.8140 1.7046 1.7042 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 415000 WRITING COORDINATES TO RESTART FILE AT STEP 415000 FINISHED WRITING RESTART COORDINATES PRESSURE: 415000 3.78356 -54.8793 54.0371 -54.8786 6.23636 146.711 54.0367 146.711 196.062 GPRESSURE: 415000 40.4937 -114.651 21.3522 -42.7121 85.7921 161.163 53.1688 180.206 183.385 PRESSAVG: 415000 -9.31939 -10.1587 10.8168 -10.1586 -26.617 -4.22054 10.8167 -4.22053 37.3532 GPRESSAVG: 415000 -9.32829 -9.83633 10.5874 -10.6563 -26.2427 -4.19337 10.7518 -4.3597 37.1151 TIMING: 415000 CPU: 1082.22, 0.00268588/step Wall: 1082.22, 0.00268588/step, 7.15115 hours remaining, 209.507812 MB of memory in use. ENERGY: 415000 609.7961 1773.4935 1730.4877 105.8325 -212555.6352 18387.8314 0.0000 0.0000 34387.7435 -155560.4505 298.2283 -189948.1940 -155469.0905 298.4912 68.6939 103.2235 560327.7538 0.4723 0.5147 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 415000 WRITING VELOCITIES TO RESTART FILE AT STEP 415000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 416000 -242.612 134.472 -4.59726 134.473 -198.069 -31.5748 -4.59721 -31.5735 20.5784 GPRESSURE: 416000 -200.688 128.636 0.46159 186.563 -184.088 -14.4747 -28.1677 7.3209 58.1778 PRESSAVG: 416000 -22.4908 7.55762 10.7617 7.55764 4.49929 1.25444 10.7617 1.25439 19.6018 GPRESSAVG: 416000 -22.49 7.41846 10.7443 7.74718 4.493 1.29005 11.2052 1.08766 19.5918 TIMING: 416000 CPU: 1084.82, 0.00260572/step Wall: 1084.82, 0.00260572/step, 6.93701 hours remaining, 209.593750 MB of memory in use. ENERGY: 416000 617.4536 1862.5798 1701.0290 97.4573 -212057.2064 18077.8309 0.0000 0.0000 34585.9406 -155114.9152 299.9472 -189700.8558 -155017.2802 299.2155 -140.0341 -108.8660 562102.9897 0.5368 0.5316 LDB: ============= START OF LOAD BALANCING ============== 1088.75 LDB: ============== END OF LOAD BALANCING =============== 1088.75 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1088.75 LDB: ============= START OF LOAD BALANCING ============== 1089.01 LDB: Largest compute 5841 load 0.025827 is 21.6% of average load 0.119454 LDB: Average compute 0.001339 is 1.1% of average load 0.119454 LDB: TIME 1089.02 LOAD: AVG 0.119454 MAX 0.167015 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.766 MB LDB: TIME 1089.02 LOAD: AVG 0.119454 MAX 0.167015 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.832 MB LDB: TIME 1089.02 LOAD: AVG 0.119454 MAX 0.167015 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.832 MB LDB: ============== END OF LOAD BALANCING =============== 1089.02 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1089.02 PRESSURE: 417000 154.256 -7.76811 69.1295 -7.76736 -20.574 -41.9395 69.129 -41.9393 296.607 GPRESSURE: 417000 202.196 28.9255 80.7371 -39.646 10.5734 -21.5728 62.7189 -16.9593 316.316 PRESSAVG: 417000 -8.97893 4.2353 -1.44321 4.2353 -16.1577 -1.64035 -1.44322 -1.64032 39.894 GPRESSAVG: 417000 -8.84391 4.27538 -1.30696 3.9346 -16.0765 -1.87467 -1.05155 -1.60398 39.7943 TIMING: 417000 CPU: 1087.42, 0.0025997/step Wall: 1087.42, 0.0025997/step, 6.92025 hours remaining, 204.968750 MB of memory in use. ENERGY: 417000 606.5706 1797.6695 1732.0815 106.6575 -212873.6593 18597.2529 0.0000 0.0000 34509.2064 -155524.2208 299.2817 -190033.4273 -155431.2536 299.4623 143.4298 176.3619 560750.7621 4.9191 4.9579 PRESSURE: 418000 10.2533 86.7963 -15.2582 86.7959 71.6507 -208.268 -15.2585 -208.267 -56.9961 GPRESSURE: 418000 18.9554 132.733 -77.6862 2.73347 128.776 -213.209 32.4056 -188.474 -22.6274 PRESSAVG: 418000 -8.89473 -30.4831 5.30767 -30.4831 -41.7538 17.8116 5.30767 17.8115 43.3657 GPRESSAVG: 418000 -9.26923 -30.8468 5.15295 -30.3922 -41.4494 17.8929 5.04223 17.9612 43.4648 TIMING: 418000 CPU: 1090.01, 0.00259147/step Wall: 1090.01, 0.00259147/step, 6.89763 hours remaining, 205.171875 MB of memory in use. ENERGY: 418000 576.5041 1781.1027 1739.5419 95.8326 -212786.4221 18388.0267 0.0000 0.0000 34794.2733 -155411.1407 301.7540 -190205.4141 -155316.2117 299.2859 8.3026 41.7014 560660.2704 -2.4276 -2.4180 PRESSURE: 419000 279.187 -179.605 -39.8201 -179.607 -284.094 -64.7052 -39.8204 -64.7037 -57.1866 GPRESSURE: 419000 288.908 -169.357 -43.0058 -204.535 -270.277 -56.8549 4.21919 51.1838 31.8464 PRESSAVG: 419000 -3.6524 -34.7954 9.29698 -34.7954 21.6062 -12.2722 9.29705 -12.2723 -5.24062 GPRESSAVG: 419000 -3.41274 -34.5033 9.84431 -34.4823 21.3041 -12.256 8.72689 -12.0248 -4.99831 TIMING: 419000 CPU: 1092.6, 0.00258782/step Wall: 1092.6, 0.00258782/step, 6.8872 hours remaining, 205.171875 MB of memory in use. ENERGY: 419000 595.2262 1811.7932 1712.3787 99.6666 -212752.2305 18259.1796 0.0000 0.0000 34590.1332 -155683.8530 299.9836 -190273.9862 -155597.1696 298.8881 -20.6978 16.8257 560444.5171 4.2377 4.2977 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 420000 WRITING COORDINATES TO RESTART FILE AT STEP 420000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 420000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 420000 122.729 5.78541 248.541 5.78485 -277.231 -37.4577 248.542 -37.4593 -250.858 GPRESSURE: 420000 120.296 31.1883 207.901 25.8183 -196.065 -25.172 273.599 -50.7217 -226.251 PRESSAVG: 420000 -19.2629 -13.1028 -6.17207 -13.1028 24.1857 -1.96144 -6.17211 -1.96145 0.939876 GPRESSAVG: 420000 -19.2296 -12.5156 -6.26967 -13.5393 24.2185 -1.87695 -6.15164 -1.83826 0.741845 TIMING: 420000 CPU: 1095.23, 0.00263347/step Wall: 1095.23, 0.00263347/step, 7.00796 hours remaining, 205.171875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 420000 577.5410 1831.1603 1723.5086 102.7553 -212464.1932 18099.7326 0.0000 0.0000 34481.9591 -155647.5364 299.0454 -190129.4955 -155559.8628 298.8449 -135.1199 -100.6732 561430.5507 1.9542 1.9102 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 420000 LDB: ============= START OF LOAD BALANCING ============== 1099.17 LDB: ============== END OF LOAD BALANCING =============== 1099.17 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1099.17 LDB: ============= START OF LOAD BALANCING ============== 1099.43 LDB: Largest compute 5841 load 0.025239 is 21.1% of average load 0.119525 LDB: Average compute 0.001337 is 1.1% of average load 0.119525 LDB: TIME 1099.43 LOAD: AVG 0.119525 MAX 0.167425 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.762 MB LDB: TIME 1099.43 LOAD: AVG 0.119525 MAX 0.167425 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.969 MB LDB: TIME 1099.43 LOAD: AVG 0.119525 MAX 0.167425 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.969 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1099.43 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1099.44 PRESSURE: 421000 79.5671 -70.661 -63.3098 -70.6606 -109.169 -30.123 -63.3113 -30.1223 -199.17 GPRESSURE: 421000 133.15 -139.109 19.4889 -85.831 -119.142 15.0571 -80.1052 -24.9733 -149.669 PRESSAVG: 421000 -7.40015 -12.0622 3.06463 -12.0623 2.39415 -14.8281 3.06465 -14.8282 10.2914 GPRESSAVG: 421000 -7.52591 -12.1215 2.54368 -11.8367 2.69907 -14.5675 3.22659 -14.561 10.2886 TIMING: 421000 CPU: 1097.84, 0.0026054/step Wall: 1097.84, 0.0026054/step, 6.93253 hours remaining, 208.687500 MB of memory in use. ENERGY: 421000 578.7177 1834.1064 1756.6884 105.4050 -212441.8385 18194.6505 0.0000 0.0000 34493.1618 -155479.1086 299.1426 -189972.2704 -155384.3934 299.0318 -76.2575 -45.2201 560582.1189 1.7618 1.8206 PRESSURE: 422000 16.7737 -53.5492 -120.55 -53.5484 -145.447 109.125 -120.55 109.125 3.21058 GPRESSURE: 422000 73.0244 81.0504 -121.715 -18.3663 -107.481 34.5846 -67.4596 152.909 14.0923 PRESSAVG: 422000 -37.4901 -0.538508 -3.34448 -0.53852 -20.4716 2.96071 -3.34448 2.96072 43.1328 GPRESSAVG: 422000 -37.3553 -0.39551 -3.14677 -0.540834 -20.4758 2.78318 -3.49556 2.42619 43.1451 TIMING: 422000 CPU: 1100.43, 0.00258763/step Wall: 1100.43, 0.00258763/step, 6.88453 hours remaining, 208.757812 MB of memory in use. ENERGY: 422000 639.6494 1787.7321 1745.0505 91.6264 -212864.2794 18376.1355 0.0000 0.0000 34389.8241 -155834.2614 298.2464 -190224.0855 -155742.8867 298.2879 -41.8211 -6.7882 561817.8881 -4.9430 -4.8953 PRESSURE: 423000 -45.5272 38.6787 -144.496 38.6787 -177.815 144.706 -144.496 144.707 -111.827 GPRESSURE: 423000 -36.6065 2.43002 -246.424 39.744 -103.164 106.73 -115.738 123.495 -105.304 PRESSAVG: 423000 -21.7532 17.3205 40.7853 17.3205 1.42228 32.5591 40.7853 32.5591 13.8568 GPRESSAVG: 423000 -21.7815 16.9944 40.1627 17.7874 1.17837 32.4356 40.851 33.0882 14.1364 TIMING: 423000 CPU: 1103.01, 0.00258161/step Wall: 1103.01, 0.00258161/step, 6.8678 hours remaining, 208.757812 MB of memory in use. ENERGY: 423000 599.7946 1795.9601 1740.4361 95.1451 -212014.9341 17929.7899 0.0000 0.0000 34350.4424 -155503.3659 297.9049 -189853.8083 -155405.8597 298.4556 -111.7228 -81.6917 560436.9724 -2.1580 -2.1556 PRESSURE: 424000 -80.8806 242.26 42.2978 242.26 -129.598 106.38 42.2985 106.38 -326.707 GPRESSURE: 424000 -67.5129 252.791 59.3308 216.806 -129.214 102.153 11.4086 22.8303 -228.915 PRESSAVG: 424000 6.6784 23.8246 16.9709 23.8246 -22.632 12.9823 16.971 12.9823 19.2069 GPRESSAVG: 424000 6.61294 23.761 17.3296 23.274 -22.6686 12.8569 16.8814 12.4925 19.2596 TIMING: 424000 CPU: 1105.59, 0.00258126/step Wall: 1105.59, 0.00258126/step, 6.86615 hours remaining, 208.824219 MB of memory in use. ENERGY: 424000 622.9036 1746.6113 1775.0552 104.8328 -212027.9443 18041.8897 0.0000 0.0000 34371.4788 -155365.1728 298.0873 -189736.6517 -155277.9868 298.9247 -179.0619 -141.8808 562971.0348 1.0844 1.0680 LDB: ============= START OF LOAD BALANCING ============== 1109.52 LDB: ============== END OF LOAD BALANCING =============== 1109.52 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1109.52 LDB: ============= START OF LOAD BALANCING ============== 1109.78 LDB: Largest compute 5841 load 0.025524 is 21.4% of average load 0.119452 LDB: Average compute 0.001335 is 1.1% of average load 0.119452 LDB: TIME 1109.78 LOAD: AVG 0.119452 MAX 0.166266 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.594 MB LDB: TIME 1109.78 LOAD: AVG 0.119452 MAX 0.166266 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.797 MB LDB: TIME 1109.78 LOAD: AVG 0.119452 MAX 0.166266 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.797 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1109.78 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1109.79 PRESSURE: 425000 -168.835 225.201 -165.077 225.201 -275.432 -187.861 -165.078 -187.861 -138.823 GPRESSURE: 425000 -152.985 203.898 -50.8275 188.58 -261.778 -127.049 -248.923 -162.501 -79.9756 PRESSAVG: 425000 22.9411 22.8301 -33.2776 22.8301 -13.4213 -14.2152 -33.2776 -14.2152 -3.75193 GPRESSAVG: 425000 23.2756 23.2684 -33.5622 22.9742 -13.5095 -13.9862 -32.9551 -14.2055 -3.64601 TIMING: 425000 CPU: 1108.19, 0.00259692/step Wall: 1108.19, 0.00259692/step, 6.90708 hours remaining, 205.285156 MB of memory in use. ENERGY: 425000 609.7418 1757.7436 1751.0912 104.2180 -212241.0273 18050.5641 0.0000 0.0000 34498.6729 -155468.9957 299.1904 -189967.6686 -155387.5758 298.5247 -194.3635 -164.9129 561799.1064 1.9226 2.0401 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 425000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 425000 WRITING COORDINATES TO RESTART FILE AT STEP 425000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 425000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 426000 162.713 -21.3818 8.84873 -21.3826 -49.932 -20.781 8.84858 -20.7813 -45.4908 GPRESSURE: 426000 164.547 -162.535 42.5665 18.915 -1.29892 -32.1206 23.0326 -9.18734 6.01117 PRESSAVG: 426000 -11.6746 -7.17618 8.01713 -7.17618 -38.649 -34.6688 8.01713 -34.6688 37.0903 GPRESSAVG: 426000 -12.2222 -7.092 8.34951 -7.13318 -38.3169 -35.3541 7.78732 -33.7926 37.1627 TIMING: 426000 CPU: 1110.79, 0.00259842/step Wall: 1110.79, 0.00259842/step, 6.91035 hours remaining, 205.410156 MB of memory in use. ENERGY: 426000 616.6476 1720.9478 1732.1370 92.2303 -212537.0042 18487.3021 0.0000 0.0000 34594.1830 -155293.5565 300.0187 -189887.7394 -155204.9693 298.7911 22.4301 56.4198 563709.0237 -4.4111 -4.4588 PRESSURE: 427000 -167.471 42.7334 -58.9167 42.734 -180.531 -126.991 -58.9177 -126.99 -37.6167 GPRESSURE: 427000 -99.9101 23.6917 -30.907 8.66864 -182.127 -157.006 -57.5731 -138.29 -3.67913 PRESSAVG: 427000 -8.25079 11.5006 5.27031 11.5006 -26.1761 12.9941 5.27032 12.9941 27.3931 GPRESSAVG: 427000 -8.12473 11.4272 5.56432 11.7316 -26.209 13.9112 4.94778 11.8974 27.103 TIMING: 427000 CPU: 1113.36, 0.00257601/step Wall: 1113.36, 0.00257601/step, 6.85004 hours remaining, 205.410156 MB of memory in use. ENERGY: 427000 591.6521 1746.1062 1740.6696 115.4053 -212163.7494 18100.9903 0.0000 0.0000 34405.8303 -155463.0958 298.3852 -189868.9261 -155363.4733 299.1499 -128.5397 -95.2389 562118.4501 -2.3446 -2.4102 PRESSURE: 428000 -29.2712 228.003 -64.1617 228.004 43.287 14.983 -64.1619 14.9826 -15.389 GPRESSURE: 428000 21.9278 188.313 -80.8629 195.729 75.5123 25.7907 -37.0177 29.2846 6.39856 PRESSAVG: 428000 2.15969 -12.5181 -13.2511 -12.5181 12.7109 4.02298 -13.2511 4.02302 21.2453 GPRESSAVG: 428000 2.1112 -12.5644 -13.48 -12.959 12.7376 3.71455 -13.1282 4.10517 21.1012 TIMING: 428000 CPU: 1115.94, 0.00258009/step Wall: 1115.94, 0.00258009/step, 6.86017 hours remaining, 205.410156 MB of memory in use. ENERGY: 428000 600.7312 1772.8163 1738.7685 100.3284 -212240.3960 18300.7599 0.0000 0.0000 34296.4579 -155430.5338 297.4367 -189726.9917 -155340.6645 299.0268 -0.4577 34.6129 561871.1716 12.0386 11.9833 LDB: ============= START OF LOAD BALANCING ============== 1119.87 LDB: ============== END OF LOAD BALANCING =============== 1119.87 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1119.87 LDB: ============= START OF LOAD BALANCING ============== 1120.13 LDB: Largest compute 5841 load 0.025862 is 21.7% of average load 0.119450 LDB: Average compute 0.001336 is 1.1% of average load 0.119450 LDB: TIME 1120.13 LOAD: AVG 0.11945 MAX 0.165573 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.051 MB LDB: TIME 1120.13 LOAD: AVG 0.11945 MAX 0.165573 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.125 MB LDB: TIME 1120.13 LOAD: AVG 0.11945 MAX 0.165573 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.125 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1120.14 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1120.14 PRESSURE: 429000 -240.266 -22.155 -10.6667 -22.1547 48.0325 -65.1727 -10.6656 -65.1722 -3.14394 GPRESSURE: 429000 -162.798 -36.5061 -19.778 -9.25994 70.4984 -107.646 -62.5752 27.4416 -12.6708 PRESSAVG: 429000 -0.356934 1.10961 -3.09038 1.1096 -16.8251 15.2535 -3.09036 15.2535 -2.37691 GPRESSAVG: 429000 -0.129595 1.12689 -3.41433 1.02831 -17.1243 15.4944 -3.43965 15.3441 -1.98776 TIMING: 429000 CPU: 1118.53, 0.00259222/step Wall: 1118.53, 0.00259222/step, 6.89169 hours remaining, 206.761719 MB of memory in use. ENERGY: 429000 625.8853 1783.1676 1724.2829 113.0409 -212091.0221 18202.0617 0.0000 0.0000 34442.5333 -155200.0504 298.7035 -189642.5837 -155101.5356 298.6580 -65.1259 -34.9901 562152.5810 -6.5197 -6.4139 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 430000 WRITING COORDINATES TO RESTART FILE AT STEP 430000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 430000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 430000 -178.262 10.2613 -127.118 10.2618 -206.144 -115.229 -127.117 -115.23 -8.67381 GPRESSURE: 430000 -185.877 -46.9856 -79.2929 -36.0871 -130.494 -82.0299 -226.54 -147.656 10.4844 PRESSAVG: 430000 36.003 43.3836 -0.787613 43.3836 -27.5286 -9.61642 -0.787621 -9.61638 -8.91667 GPRESSAVG: 430000 36.1658 43.9833 -0.702989 43.5385 -27.6136 -9.76913 -0.51142 -9.36196 -8.80357 TIMING: 430000 CPU: 1121.21, 0.00267329/step Wall: 1121.21, 0.00267329/step, 7.1065 hours remaining, 206.761719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 430000 618.8191 1769.8525 1727.2193 94.0082 -211800.7227 17984.1334 0.0000 0.0000 34660.2382 -154946.4519 300.5916 -189606.6902 -154846.4746 300.0754 -131.0265 -101.9624 562224.8941 -0.1474 -0.0838 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 430000 PRESSURE: 431000 -179.519 -257.197 -9.57439 -257.198 -270.656 208.804 -9.57329 208.805 -111.382 GPRESSURE: 431000 -131.094 -215.232 -65.3906 -213.088 -219.842 216.175 20.2533 188.263 -110.758 PRESSAVG: 431000 34.9639 -8.3044 4.04057 -8.30442 -27.549 27.2471 4.04054 27.2471 -11.4364 GPRESSAVG: 431000 35.1347 -8.74863 4.00824 -8.19104 -27.4835 26.7507 4.04362 27.4266 -11.6875 TIMING: 431000 CPU: 1123.79, 0.00258562/step Wall: 1123.79, 0.00258562/step, 6.87272 hours remaining, 206.761719 MB of memory in use. ENERGY: 431000 618.0933 1789.1322 1756.5105 106.2984 -211481.1393 17672.9360 0.0000 0.0000 34542.2935 -154995.8755 299.5687 -189538.1690 -154905.2136 300.5765 -187.1860 -153.8981 561032.4398 -1.3405 -1.3454 PRESSURE: 432000 -155.017 220.862 -78.0574 220.862 185.346 112.57 -78.0583 112.57 -154.739 GPRESSURE: 432000 -148.403 233.162 -79.6714 192.969 194.867 82.7717 -93.4057 125.329 -75.4312 PRESSAVG: 432000 -7.3562 18.459 3.98792 18.459 25.5043 -3.99379 3.98795 -3.9938 -5.29435 GPRESSAVG: 432000 -7.0853 18.7341 4.57973 18.4863 25.0806 -3.87197 3.37294 -4.17644 -5.26876 TIMING: 432000 CPU: 1126.38, 0.00258364/step Wall: 1126.38, 0.00258364/step, 6.86673 hours remaining, 206.761719 MB of memory in use. ENERGY: 432000 588.5699 1777.6324 1731.5379 101.5398 -212387.6753 18309.9096 0.0000 0.0000 34611.7494 -155266.7363 300.1710 -189878.4857 -155174.0960 299.7439 -41.4699 -9.6558 563590.6619 4.2846 4.2422 LDB: ============= START OF LOAD BALANCING ============== 1130.31 LDB: ============== END OF LOAD BALANCING =============== 1130.31 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1130.31 LDB: ============= START OF LOAD BALANCING ============== 1130.57 LDB: Largest compute 5841 load 0.024748 is 20.7% of average load 0.119549 LDB: Average compute 0.001334 is 1.1% of average load 0.119549 LDB: TIME 1130.57 LOAD: AVG 0.119549 MAX 0.167587 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.215 MB LDB: TIME 1130.57 LOAD: AVG 0.119549 MAX 0.167587 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.285 MB LDB: TIME 1130.57 LOAD: AVG 0.119549 MAX 0.167587 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.285 MB LDB: ============== END OF LOAD BALANCING =============== 1130.57 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1130.58 PRESSURE: 433000 346.492 -106.063 -8.78361 -106.063 -82.4297 -7.06205 -8.78496 -7.06298 141.554 GPRESSURE: 433000 384.843 -141.159 -64.6925 -59.3622 -54.5776 -37.173 52.3923 103.96 173.329 PRESSAVG: 433000 34.1868 -0.256049 -31.2843 -0.256056 -30.088 4.93802 -31.2844 4.93806 11.3933 GPRESSAVG: 433000 33.8156 -0.864152 -31.589 -0.607449 -29.7877 5.26365 -30.8943 5.22822 11.5649 TIMING: 433000 CPU: 1128.98, 0.00259991/step Wall: 1128.98, 0.00259991/step, 6.90927 hours remaining, 207.261719 MB of memory in use. ENERGY: 433000 591.6849 1771.9648 1742.6254 101.3422 -212816.0832 18471.4478 0.0000 0.0000 34446.0215 -155690.9967 298.7338 -190137.0182 -155594.7617 299.6922 135.2052 167.8647 559031.4130 5.1640 5.1976 PRESSURE: 434000 33.29 -247.6 15.6398 -247.601 -166.687 -124.291 15.6399 -124.29 123.372 GPRESSURE: 434000 61.6258 -249.815 13.501 -206.346 -150.52 -96.3844 67.3113 -95.1673 166.485 PRESSAVG: 434000 5.5015 -18.4218 -13.4846 -18.4218 -22.0515 0.680968 -13.4846 0.680948 8.92821 GPRESSAVG: 434000 5.5604 -18.0477 -13.7066 -17.9065 -21.8483 0.630568 -13.3004 0.60372 8.84595 TIMING: 434000 CPU: 1131.56, 0.00258087/step Wall: 1131.56, 0.00258087/step, 6.85795 hours remaining, 207.250000 MB of memory in use. ENERGY: 434000 607.2614 1782.1685 1746.2407 106.7137 -212677.2153 18409.3261 0.0000 0.0000 34365.5703 -155659.9347 298.0360 -190025.5049 -155564.9232 298.1024 -3.3414 25.8636 561493.1052 -2.5406 -2.4807 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 435000 WRITING COORDINATES TO RESTART FILE AT STEP 435000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 435000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 435000 28.063 32.1947 62.9665 32.1944 131.274 13.0123 62.966 13.0122 -74.5925 GPRESSURE: 435000 -2.76021 -36.1703 40.6206 13.6594 177.896 40.8293 82.3618 -106.841 2.57987 PRESSAVG: 435000 -13.7262 -26.4179 1.71095 -26.4179 29.3779 -18.8527 1.7109 -18.8527 -19.9865 GPRESSAVG: 435000 -13.5411 -26.3126 2.18138 -26.7591 29.3947 -19.0515 1.19309 -18.6981 -19.8561 TIMING: 435000 CPU: 1134.16, 0.00259845/step Wall: 1134.16, 0.00259845/step, 6.90393 hours remaining, 207.250000 MB of memory in use. ENERGY: 435000 599.9206 1769.9518 1737.3466 99.4232 -212846.8646 18510.2797 0.0000 0.0000 34402.4228 -155727.5199 298.3557 -190129.9427 -155634.1691 298.0964 28.2483 59.2385 561365.2880 -1.4450 -1.3341 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 435000 PRESSURE: 436000 -164.843 111.157 62.8118 111.156 71.3204 -30.6896 62.8125 -30.6884 -372.664 GPRESSURE: 436000 -164.756 101.429 54.0584 176.039 107.896 40.121 49.0474 -84.9092 -305.331 PRESSAVG: 436000 9.86154 -0.575333 -2.64579 -0.575326 17.8137 5.53384 -2.64574 5.53388 -38.4371 GPRESSAVG: 436000 10.2038 -0.940962 -2.9812 -0.491403 17.674 5.76367 -2.91873 5.25642 -38.5343 TIMING: 436000 CPU: 1136.74, 0.00258435/step Wall: 1136.74, 0.00258435/step, 6.86576 hours remaining, 207.273438 MB of memory in use. ENERGY: 436000 604.6661 1748.5430 1721.1609 98.0066 -212057.4778 18011.4985 0.0000 0.0000 34500.7643 -155372.8383 299.2085 -189873.6026 -155275.5437 298.6014 -155.3955 -120.7304 563318.1881 -3.5873 -3.5522 LDB: ============= START OF LOAD BALANCING ============== 1140.67 LDB: ============== END OF LOAD BALANCING =============== 1140.67 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1140.67 LDB: ============= START OF LOAD BALANCING ============== 1140.93 LDB: Largest compute 5841 load 0.025331 is 21.2% of average load 0.119516 LDB: Average compute 0.001335 is 1.1% of average load 0.119516 LDB: TIME 1140.93 LOAD: AVG 0.119516 MAX 0.167941 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.969 MB LDB: TIME 1140.93 LOAD: AVG 0.119516 MAX 0.167941 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.969 MB LDB: TIME 1140.93 LOAD: AVG 0.119516 MAX 0.167941 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.969 MB LDB: ============== END OF LOAD BALANCING =============== 1140.93 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1140.94 PRESSURE: 437000 -66.8341 61.9276 72.9563 61.9281 -388.97 11.7915 72.9565 11.7899 -328.568 GPRESSURE: 437000 -56.0856 78.5244 63.755 40.1857 -358.072 -42.1893 63.9279 -2.35031 -274.345 PRESSAVG: 437000 15.3161 -13.784 32.9593 -13.784 -16.3526 -5.50807 32.9593 -5.50813 -4.15306 GPRESSAVG: 437000 15.4185 -13.3249 32.8304 -14.3237 -16.3463 -5.65436 33.28 -5.71029 -4.25026 TIMING: 437000 CPU: 1139.34, 0.0025962/step Wall: 1139.34, 0.0025962/step, 6.89652 hours remaining, 206.250000 MB of memory in use. ENERGY: 437000 626.0978 1836.7524 1708.0085 90.1796 -212378.5834 18210.1956 0.0000 0.0000 34294.3795 -155612.9700 297.4186 -189907.3495 -155522.9988 298.5640 -261.4573 -229.5006 562937.3819 -1.7299 -1.7260 PRESSURE: 438000 -136.671 87.2943 -61.4884 87.2957 -237.734 132.86 -61.4882 132.86 -144.964 GPRESSURE: 438000 -176.344 118.016 -1.68697 67.5324 -111.793 93.3865 -67.0291 253.922 -135.159 PRESSAVG: 438000 -18.2226 24.5495 32.9801 24.5495 15.5059 31.6477 32.9801 31.6477 26.0346 GPRESSAVG: 438000 -18.1439 24.5602 32.9782 24.4511 15.5243 32.0106 33.2314 31.5147 25.8898 TIMING: 438000 CPU: 1141.91, 0.00257768/step Wall: 1141.91, 0.00257768/step, 6.84661 hours remaining, 206.558594 MB of memory in use. ENERGY: 438000 568.3297 1836.8269 1739.2973 90.9571 -212066.1378 17872.9393 0.0000 0.0000 34265.8501 -155691.9373 297.1712 -189957.7874 -155598.0833 298.0867 -173.1231 -141.0989 562230.2149 7.7727 7.7567 PRESSURE: 439000 -45.3146 -26.233 -6.46054 -26.2334 146.283 41.0739 -6.4601 41.073 -52.9291 GPRESSURE: 439000 -1.7025 -143.049 13.2147 -17.7099 115.166 48.9421 52.0776 -6.00829 40.409 PRESSAVG: 439000 -9.8007 -23.5544 23.1994 -23.5544 -1.24902 -2.29431 23.1994 -2.29429 -6.20611 GPRESSAVG: 439000 -9.89643 -23.9886 22.9411 -23.2398 -1.38452 -2.28161 23.217 -2.40081 -5.9912 TIMING: 439000 CPU: 1144.5, 0.00258601/step Wall: 1144.5, 0.00258601/step, 6.86802 hours remaining, 206.558594 MB of memory in use. ENERGY: 439000 656.4323 1754.7474 1734.3928 90.6606 -212808.6108 18473.1258 0.0000 0.0000 34482.2008 -155617.0511 299.0475 -190099.2519 -155523.6041 298.4269 16.0130 51.2908 562822.9286 -5.7519 -5.7574 PRESSURE: 440000 26.5423 145.042 76.8632 145.042 257.133 17.1096 76.8635 17.1091 336.238 GPRESSURE: 440000 126.283 225.681 128.532 111.968 257.435 138.93 63.5944 54.2939 341.855 PRESSAVG: 440000 43.1459 -2.31536 8.08923 -2.31538 13.6593 6.78704 8.08925 6.787 -49.4923 GPRESSAVG: 440000 43.2096 -2.23 7.8974 -2.25231 14.1031 6.61589 7.50881 7.2261 -49.9502 TIMING: 440000 CPU: 1147.08, 0.00257989/step Wall: 1147.08, 0.00257989/step, 6.85104 hours remaining, 206.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 440000 619.8107 1811.8615 1750.1478 101.6381 -213044.0591 18642.4437 0.0000 0.0000 34317.7667 -155800.3908 297.6215 -190118.1574 -155708.8328 298.1758 206.6379 241.8580 560249.5873 2.4376 2.4542 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 440000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 440000 WRITING COORDINATES TO RESTART FILE AT STEP 440000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 440000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 1151.03 LDB: ============== END OF LOAD BALANCING =============== 1151.03 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1151.03 LDB: ============= START OF LOAD BALANCING ============== 1151.29 LDB: Largest compute 5841 load 0.025878 is 21.7% of average load 0.119515 LDB: Average compute 0.001333 is 1.1% of average load 0.119515 LDB: TIME 1151.29 LOAD: AVG 0.119515 MAX 0.168335 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.496 MB LDB: TIME 1151.29 LOAD: AVG 0.119515 MAX 0.168334 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.516 MB LDB: TIME 1151.29 LOAD: AVG 0.119515 MAX 0.168334 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.516 MB LDB: ============== END OF LOAD BALANCING =============== 1151.29 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1151.3 PRESSURE: 441000 24.5139 88.7407 40.6418 88.7393 66.4272 -3.43092 40.6415 -3.42963 -46.4741 GPRESSURE: 441000 15.6591 124.434 49.6243 80.1492 76.2133 -19.0444 -3.82478 44.0061 46.8264 PRESSAVG: 441000 0.832024 8.26576 0.819908 8.26578 -14.0031 17.1993 0.819887 17.1993 9.12009 GPRESSAVG: 441000 0.696746 8.35365 1.03219 8.354 -14.3106 16.7291 1.37396 17.4146 9.43047 TIMING: 441000 CPU: 1149.7, 0.0026172/step Wall: 1149.7, 0.0026172/step, 6.94939 hours remaining, 206.007812 MB of memory in use. ENERGY: 441000 585.5198 1754.0672 1713.5350 98.8237 -212598.4567 18262.1836 0.0000 0.0000 34606.7806 -155577.5467 300.1279 -190184.3273 -155486.0237 298.6236 14.8223 46.2329 561137.0893 -1.3503 -1.3944 PRESSURE: 442000 86.0736 4.79978 -21.3705 4.80014 20.1065 -86.5187 -21.3704 -86.5191 125.278 GPRESSURE: 442000 113.025 43.57 -81.6521 2.89289 65.3546 -55.2677 33.2918 -27.5687 146.726 PRESSAVG: 442000 11.527 -16.4887 -14.7125 -16.4887 -37.2048 28.4584 -14.7125 28.4584 15.4847 GPRESSAVG: 442000 11.5217 -16.5898 -14.6087 -16.8684 -37.2221 28.9446 -14.989 28.5713 15.0791 TIMING: 442000 CPU: 1152.28, 0.0025876/step Wall: 1152.28, 0.0025876/step, 6.87008 hours remaining, 206.210938 MB of memory in use. ENERGY: 442000 600.8686 1727.0691 1730.6755 106.8301 -212675.2336 18476.1355 0.0000 0.0000 34491.7060 -155541.9488 299.1300 -190033.6549 -155444.0558 299.1224 77.1527 108.3685 561712.8551 -3.3977 -3.5404 PRESSURE: 443000 -85.4903 84.4569 66.9815 84.4562 -203.107 11.9407 66.9818 11.9405 -168.306 GPRESSURE: 443000 -31.8062 122.983 68.9152 102.521 -185.251 -7.60297 47.8582 71.7826 -141.69 PRESSAVG: 443000 -3.0947 -11.0822 38.4441 -11.0822 0.875641 11.9259 38.4441 11.9259 18.732 GPRESSAVG: 443000 -3.30338 -11.174 37.9464 -10.7211 0.833058 11.8572 38.2556 11.8415 18.8489 TIMING: 443000 CPU: 1154.87, 0.00258691/step Wall: 1154.87, 0.00258691/step, 6.86754 hours remaining, 206.210938 MB of memory in use. ENERGY: 443000 616.2736 1783.9704 1749.3759 86.2857 -211890.2672 18033.6810 0.0000 0.0000 34557.7532 -155062.9275 299.7028 -189620.6806 -154968.6315 299.2846 -152.3011 -119.5824 562805.4146 5.5043 5.4595 PRESSURE: 444000 -281.016 -51.8098 -45.2427 -51.8094 -100.981 31.9521 -45.2415 31.9524 -264.965 GPRESSURE: 444000 -275.682 -83.2137 -26.6625 -28.8025 -54.2572 46.4981 -50.387 -19.4904 -219.319 PRESSAVG: 444000 -13.7755 -1.74074 -26.1452 -1.74074 8.39013 4.34172 -26.1452 4.34173 6.7358 GPRESSAVG: 444000 -13.9593 -1.5207 -26.1405 -1.99211 8.48339 4.59189 -25.7409 4.07567 6.98885 TIMING: 444000 CPU: 1157.45, 0.00258081/step Wall: 1157.45, 0.00258081/step, 6.85062 hours remaining, 206.210938 MB of memory in use. ENERGY: 444000 598.0274 1808.4245 1747.9341 106.9615 -211544.1141 17864.0431 0.0000 0.0000 34407.3537 -155011.3699 298.3984 -189418.7235 -154923.9272 299.9445 -215.6542 -183.0860 563011.9755 0.4501 0.5043 LDB: ============= START OF LOAD BALANCING ============== 1161.38 LDB: ============== END OF LOAD BALANCING =============== 1161.38 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1161.38 LDB: ============= START OF LOAD BALANCING ============== 1161.64 LDB: Largest compute 5840 load 0.024436 is 20.5% of average load 0.119466 LDB: Average compute 0.001332 is 1.1% of average load 0.119466 LDB: TIME 1161.65 LOAD: AVG 0.119466 MAX 0.167469 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.445 MB LDB: TIME 1161.65 LOAD: AVG 0.119466 MAX 0.167469 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.648 MB LDB: TIME 1161.65 LOAD: AVG 0.119466 MAX 0.167469 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.648 MB LDB: ============== END OF LOAD BALANCING =============== 1161.65 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1161.65 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 445000 WRITING COORDINATES TO RESTART FILE AT STEP 445000 FINISHED WRITING RESTART COORDINATES PRESSURE: 445000 -123.478 59.4526 192.587 59.4523 -123.205 8.31854 192.587 8.31847 -202.512 GPRESSURE: 445000 -54.5198 20.2649 140.631 38.6022 -132.72 82.5053 184.484 -76.1654 -156.427 PRESSAVG: 445000 5.76013 -8.45458 -13.2023 -8.45457 -10.1785 19.7006 -13.2023 19.7006 17.8998 GPRESSAVG: 445000 5.72048 -8.75862 -13.1202 -7.90323 -10.2764 19.6428 -13.4985 19.6802 17.8506 TIMING: 445000 CPU: 1160.13, 0.00267449/step Wall: 1160.13, 0.00267449/step, 7.09853 hours remaining, 205.820312 MB of memory in use. ENERGY: 445000 597.5750 1801.0691 1748.4617 91.2675 -211886.1845 17919.1071 0.0000 0.0000 34467.8429 -155260.8611 298.9230 -189728.7040 -155174.7983 299.3833 -149.7316 -114.5554 561401.4535 4.4938 4.4315 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 445000 WRITING VELOCITIES TO RESTART FILE AT STEP 445000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 446000 46.7692 -130.993 -153.698 -130.993 -363.694 149.681 -153.698 149.681 -44.9112 GPRESSURE: 446000 72.803 -126.562 -122.511 -151.56 -333.478 52.9252 -218.947 95.2179 10.837 PRESSAVG: 446000 -19.9127 13.687 4.03814 13.6869 1.7871 38.3261 4.03812 38.326 25.0792 GPRESSAVG: 446000 -19.588 13.6258 4.3733 13.4774 1.66474 38.6011 3.72311 38.0814 25.1928 TIMING: 446000 CPU: 1162.72, 0.002597/step Wall: 1162.72, 0.002597/step, 6.89215 hours remaining, 205.820312 MB of memory in use. ENERGY: 446000 639.7598 1782.6650 1758.2049 107.8752 -212177.6350 18158.6115 0.0000 0.0000 34475.6350 -155254.8837 298.9906 -189730.5186 -155161.1469 299.4777 -120.6120 -83.2792 560532.6410 2.3179 2.4232 PRESSURE: 447000 -385.312 -39.3269 -57.9239 -39.3268 -177.608 -59.4804 -57.9249 -59.4793 -2.0036 GPRESSURE: 447000 -298.907 -3.21427 -17.0911 -67.7188 -147.724 -14.2477 -110.949 -66.1853 -7.57073 PRESSAVG: 447000 3.24012 0.704281 -2.39751 0.704238 31.6274 -20.4676 -2.39748 -20.4676 -10.148 GPRESSAVG: 447000 3.41604 0.80667 -2.41718 1.34808 31.6303 -20.4389 -2.32217 -20.2509 -10.323 TIMING: 447000 CPU: 1165.3, 0.00258077/step Wall: 1165.3, 0.00258077/step, 6.84835 hours remaining, 205.820312 MB of memory in use. ENERGY: 447000 578.8898 1786.7821 1716.0591 100.9338 -211764.4151 17944.1411 0.0000 0.0000 34650.7787 -154986.8304 300.5095 -189637.6091 -154895.4604 299.6705 -188.3078 -151.4007 562497.3662 8.2398 8.2411 PRESSURE: 448000 61.8429 -146.236 -68.7923 -146.236 137.591 118.853 -68.792 118.852 -3.1295 GPRESSURE: 448000 94.7874 -231.209 -85.765 -95.9286 202.772 117.699 -22.1357 65.9621 -5.62951 PRESSAVG: 448000 39.5608 40.9745 -31.5993 40.9745 -19.3613 18.8905 -31.5993 18.8905 -14.0621 GPRESSAVG: 448000 40.0042 40.8895 -32.1177 40.672 -19.5192 18.7907 -30.9082 18.6336 -14.062 TIMING: 448000 CPU: 1167.89, 0.00258151/step Wall: 1167.89, 0.00258151/step, 6.8496 hours remaining, 205.820312 MB of memory in use. ENERGY: 448000 624.8503 1786.4096 1737.5067 98.9754 -212661.0689 18591.5585 0.0000 0.0000 34563.0251 -155258.7432 299.7485 -189821.7683 -155165.8341 299.5843 65.4347 97.3100 560947.6422 2.0458 2.1410 LDB: ============= START OF LOAD BALANCING ============== 1171.81 LDB: ============== END OF LOAD BALANCING =============== 1171.81 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1171.82 LDB: ============= START OF LOAD BALANCING ============== 1172.08 LDB: Largest compute 5840 load 0.023496 is 19.7% of average load 0.119555 LDB: Average compute 0.001332 is 1.1% of average load 0.119555 LDB: TIME 1172.08 LOAD: AVG 0.119555 MAX 0.164917 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.82 MB LDB: TIME 1172.08 LOAD: AVG 0.119555 MAX 0.164917 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.824 MB LDB: TIME 1172.08 LOAD: AVG 0.119555 MAX 0.164917 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.824 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1172.08 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1172.09 PRESSURE: 449000 -106.132 30.3488 20.5225 30.349 119.932 -7.78092 20.5224 -7.77987 -122.979 GPRESSURE: 449000 -132.262 4.86256 8.68714 27.8287 174.695 35.4759 20.6466 -6.92761 -36.8371 PRESSAVG: 449000 15.4128 17.144 24.7528 17.144 -19.4514 0.658295 24.7529 0.658276 13.7639 GPRESSAVG: 449000 15.0943 16.5972 24.9248 17.0987 -19.2581 0.885461 24.7834 0.631344 14.1808 TIMING: 449000 CPU: 1170.48, 0.00259639/step Wall: 1170.48, 0.00259639/step, 6.88836 hours remaining, 207.062500 MB of memory in use. ENERGY: 449000 606.5433 1794.9487 1719.7504 99.7807 -212551.2192 18389.8608 0.0000 0.0000 34645.4871 -155294.8482 300.4636 -189940.3353 -155200.9629 299.3476 -36.3932 1.8653 560776.5640 3.2418 3.3390 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 450000 WRITING COORDINATES TO RESTART FILE AT STEP 450000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 450000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 450000 -143.747 -64.7149 -64.1691 -64.7154 239.695 -1.55559 -64.1711 -1.55442 68.9792 GPRESSURE: 450000 -74.0788 -31.1228 -46.7377 -80.268 227.597 -22.1398 -123.489 -0.916048 121.35 PRESSAVG: 450000 8.74125 27.3465 18.169 27.3465 23.5824 -25.6594 18.169 -25.6594 -30.2395 GPRESSAVG: 450000 8.8909 28.1253 18.0714 27.0009 23.346 -25.8341 17.9521 -26.1258 -30.1631 TIMING: 450000 CPU: 1173.09, 0.00260386/step Wall: 1173.09, 0.00260386/step, 6.90745 hours remaining, 207.128906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 450000 615.9370 1767.1975 1754.8161 97.5539 -212448.9606 18271.1873 0.0000 0.0000 34792.6542 -155149.6146 301.7399 -189942.2688 -155046.2432 299.5877 54.9756 91.6227 561695.6155 0.6947 0.6913 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 450000 PRESSURE: 451000 110.365 -20.8906 -51.5148 -20.8911 157.611 5.98176 -51.5139 5.98191 32.8439 GPRESSURE: 451000 124.122 -5.44806 -56.3497 -12.8422 201.631 94.7745 -33.5552 0.503191 77.0053 PRESSAVG: 451000 11.1747 13.9025 -2.15704 13.9024 15.0948 -16.0359 -2.15702 -16.0359 -10.582 GPRESSAVG: 451000 11.0085 13.4059 -2.21508 14.1451 15.105 -15.9299 -2.23772 -16.3265 -10.6889 TIMING: 451000 CPU: 1175.67, 0.00258171/step Wall: 1175.67, 0.00258171/step, 6.84798 hours remaining, 207.128906 MB of memory in use. ENERGY: 451000 604.3783 1825.7305 1728.2619 102.9713 -213050.0170 18427.1987 0.0000 0.0000 34850.3963 -155511.0800 302.2407 -190361.4763 -155417.6325 299.6630 100.2732 134.2526 559668.8565 5.2292 5.1415 PRESSURE: 452000 -213.224 -96.4876 127.811 -96.4869 99.0277 -211.738 127.811 -211.74 147.883 GPRESSURE: 452000 -166.146 -127.71 82.9221 -108.416 138.585 -272.382 83.3881 -176.753 158.645 PRESSAVG: 452000 -18.6005 8.1248 -8.3879 8.12486 15.1791 -30.7159 -8.38786 -30.7159 -5.08505 GPRESSAVG: 452000 -18.7596 8.7063 -8.00321 8.05678 15.3473 -31.2711 -8.48895 -30.0752 -5.08339 TIMING: 452000 CPU: 1178.25, 0.00258693/step Wall: 1178.25, 0.00258693/step, 6.86112 hours remaining, 207.128906 MB of memory in use. ENERGY: 452000 624.9268 1768.3278 1719.1521 100.6973 -212434.2634 18247.3001 0.0000 0.0000 34482.9443 -155490.9150 299.0540 -189973.8593 -155398.8063 299.3472 11.2289 43.6944 560887.5255 -2.8355 -2.8319 LDB: ============= START OF LOAD BALANCING ============== 1182.18 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 1182.18 LDB: =============== DONE WITH MIGRATION ================ 1182.19 LDB: ============= START OF LOAD BALANCING ============== 1182.44 LDB: Largest compute 5840 load 0.023807 is 19.9% of average load 0.119587 LDB: Average compute 0.001329 is 1.1% of average load 0.119587 LDB: TIME 1182.45 LOAD: AVG 0.119587 MAX 0.166578 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.641 MB LDB: TIME 1182.45 LOAD: AVG 0.119587 MAX 0.166578 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.844 MB LDB: TIME 1182.45 LOAD: AVG 0.119587 MAX 0.166578 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.844 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1182.45 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1182.45 PRESSURE: 453000 18.4919 164.896 22.3772 164.897 -53.7703 75.2175 22.3782 75.2193 168.241 GPRESSURE: 453000 20.1515 62.8765 -22.2862 156.775 -18.0143 73.8641 45.0905 36.085 234.204 PRESSAVG: 453000 -2.93049 -11.0298 12.5798 -11.0298 -3.85092 -5.80905 12.5798 -5.80907 47.4269 GPRESSAVG: 453000 -2.79026 -11.5162 12.6727 -10.911 -4.20766 -5.99842 12.3263 -5.83629 47.7387 TIMING: 453000 CPU: 1180.85, 0.00259293/step Wall: 1180.85, 0.00259293/step, 6.8763 hours remaining, 205.593750 MB of memory in use. ENERGY: 453000 608.5737 1820.0102 1756.0929 108.4051 -212472.9457 18284.3475 0.0000 0.0000 34387.3374 -155508.1789 298.2248 -189895.5163 -155411.8187 299.2235 44.3207 78.7805 561731.4431 13.5485 13.5803 PRESSURE: 454000 -134.896 85.2505 16.0354 85.2506 220.455 4.15549 16.0369 4.15491 100.406 GPRESSURE: 454000 -80.2265 78.5708 -41.0358 91.2532 210.453 -3.28274 73.1287 -42.1894 152.39 PRESSAVG: 454000 0.048287 2.89731 -10.5627 2.89731 11.7186 17.4955 -10.5627 17.4954 0.555147 GPRESSAVG: 454000 0.0645817 3.07212 -10.6658 2.34355 11.994 18.0789 -9.97501 17.0578 0.388477 TIMING: 454000 CPU: 1183.44, 0.00258853/step Wall: 1183.44, 0.00258853/step, 6.86391 hours remaining, 205.796875 MB of memory in use. ENERGY: 454000 618.6884 1808.1533 1725.0076 96.6661 -212958.3768 18697.7565 0.0000 0.0000 34649.1329 -155362.9720 300.4952 -190012.1049 -155270.6366 299.1673 61.9885 94.2054 561605.2100 4.1074 4.1490 PRESSURE: 455000 296.106 -250.012 3.01293 -250.013 111.3 -84.7496 3.01382 -84.7494 45.5184 GPRESSURE: 455000 335.293 -183.612 97.8088 -261.826 91.2606 -23.9277 -53.3161 -185.556 119.937 PRESSAVG: 455000 -11.5513 -22.8138 -10.1511 -22.8138 -12.5295 15.8268 -10.1511 15.8268 29.5226 GPRESSAVG: 455000 -11.6053 -22.5421 -9.61981 -22.693 -12.5122 15.4195 -10.6158 16.4932 29.8188 TIMING: 455000 CPU: 1186.02, 0.00258336/step Wall: 1186.02, 0.00258336/step, 6.8495 hours remaining, 205.796875 MB of memory in use. ENERGY: 455000 613.9742 1771.3319 1731.6224 104.0943 -212282.1659 18427.1691 0.0000 0.0000 34258.7785 -155375.1955 297.1099 -189633.9739 -155286.8938 299.1782 150.9749 182.1637 561169.1121 1.8139 1.9004 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 455000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 455000 WRITING COORDINATES TO RESTART FILE AT STEP 455000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 455000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 456000 107.23 -20.9849 160.689 -20.9844 88.1941 49.488 160.688 49.4883 -19.834 GPRESSURE: 456000 128.558 21.8147 118.5 -53.9639 94.8622 98.7653 112.296 -41.5834 50.8378 PRESSAVG: 456000 -16.1863 0.955724 -15.3348 0.955754 8.05175 29.581 -15.3347 29.581 8.40858 GPRESSAVG: 456000 -15.9325 0.495885 -15.8399 1.13093 8.20195 29.1258 -15.2926 29.2187 8.17883 TIMING: 456000 CPU: 1188.63, 0.00260621/step Wall: 1188.63, 0.00260621/step, 6.90934 hours remaining, 205.796875 MB of memory in use. ENERGY: 456000 596.1587 1761.8125 1752.3338 99.2513 -212262.6956 18217.9638 0.0000 0.0000 34584.0003 -155251.1752 299.9304 -189835.1754 -155160.9240 299.4262 58.5301 91.4192 561264.2900 0.0913 0.1494 LDB: ============= START OF LOAD BALANCING ============== 1192.56 LDB: ============== END OF LOAD BALANCING =============== 1192.56 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1192.56 LDB: ============= START OF LOAD BALANCING ============== 1192.82 LDB: Largest compute 5840 load 0.024113 is 20.2% of average load 0.119563 LDB: Average compute 0.001332 is 1.1% of average load 0.119563 LDB: TIME 1192.82 LOAD: AVG 0.119563 MAX 0.166895 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.812 MB LDB: TIME 1192.82 LOAD: AVG 0.119563 MAX 0.166895 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.016 MB LDB: TIME 1192.82 LOAD: AVG 0.119563 MAX 0.166895 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.016 MB LDB: ============== END OF LOAD BALANCING =============== 1192.83 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1192.83 PRESSURE: 457000 -368.843 2.58047 -59.7142 2.57968 -108.722 -4.93409 -59.7147 -4.93422 -43.8473 GPRESSURE: 457000 -340.782 30.4269 -16.7184 26.2384 -54.7583 52.0883 -19.9048 -8.8422 -15.6979 PRESSAVG: 457000 -21.9046 -2.34517 -0.861934 -2.34518 18.2227 17.1017 -0.861932 17.1017 5.82962 GPRESSAVG: 457000 -21.7488 -1.92381 -0.705096 -2.76876 18.2694 17.3488 -0.553327 17.2465 5.60794 TIMING: 457000 CPU: 1191.23, 0.00260417/step Wall: 1191.23, 0.00260417/step, 6.90321 hours remaining, 205.652344 MB of memory in use. ENERGY: 457000 557.5514 1809.1360 1728.7766 95.9999 -212063.8115 17916.3523 0.0000 0.0000 34440.0840 -155515.9114 298.6823 -189955.9954 -155415.8782 299.2448 -173.8042 -137.0794 562601.5431 0.7159 0.7095 PRESSURE: 458000 -88.9142 7.59465 199.608 7.59442 -164.957 141.852 199.61 141.852 -45.3891 GPRESSURE: 458000 -79.0486 -11.8908 121.496 -3.61728 -182.669 84.8544 161.173 158.386 51.9876 PRESSAVG: 458000 10.3313 -2.76011 0.194248 -2.76016 12.2935 6.07749 0.194245 6.07749 -6.58056 GPRESSAVG: 458000 9.8551 -2.96702 0.200829 -2.53839 12.6334 5.82603 0.361952 6.095 -6.44534 TIMING: 458000 CPU: 1193.82, 0.0025858/step Wall: 1193.82, 0.0025858/step, 6.85382 hours remaining, 205.855469 MB of memory in use. ENERGY: 458000 618.1153 1817.5740 1738.7997 102.4635 -212147.0505 18104.8882 0.0000 0.0000 34448.9411 -155316.2686 298.7591 -189765.2097 -155220.8604 299.0349 -99.7534 -69.9098 562826.4380 5.3481 5.3477 PRESSURE: 459000 106.986 -135.472 231.977 -135.473 -152.663 -54.5039 231.977 -54.5036 111.268 GPRESSURE: 459000 113.365 -73.322 186.484 -164.462 -57.9371 16.6498 251.906 -87.3522 116.886 PRESSAVG: 459000 25.8005 1.19736 14.5732 1.19739 -9.54435 33.2024 14.5732 33.2024 2.48043 GPRESSAVG: 459000 25.9466 1.21466 14.3512 1.3478 -9.51731 33.5034 14.5439 32.6655 2.32624 TIMING: 459000 CPU: 1196.4, 0.00258326/step Wall: 1196.4, 0.00258326/step, 6.84637 hours remaining, 205.894531 MB of memory in use. ENERGY: 459000 583.0485 1854.2120 1726.8119 105.0010 -212414.4627 18348.1444 0.0000 0.0000 34584.4219 -155212.8230 299.9340 -189797.2449 -155120.6949 299.3233 21.8636 57.4378 562280.1356 6.2455 6.2518 PRESSURE: 460000 -205.87 30.9415 5.5338 30.9426 -165.293 141.069 5.53421 141.069 199.509 GPRESSURE: 460000 -139.486 -15.0161 61.4601 72.9668 -129.031 178.44 64.7763 78.4682 199.38 PRESSAVG: 460000 -3.17864 11.7092 -4.44737 11.7091 7.41172 16.2216 -4.44741 16.2216 -2.63323 GPRESSAVG: 460000 -3.14625 11.7988 -3.91436 11.7213 7.30384 16.0328 -4.54035 16.6541 -2.66857 TIMING: 460000 CPU: 1198.99, 0.00258832/step Wall: 1198.99, 0.00258832/step, 6.85904 hours remaining, 205.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 460000 602.9850 1800.6558 1730.8647 100.5520 -212204.3649 18279.4648 0.0000 0.0000 34531.4348 -155158.4078 299.4745 -189689.8426 -155067.5471 300.0617 -57.2181 -23.0454 563265.2706 0.5333 0.4963 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 460000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 460000 WRITING COORDINATES TO RESTART FILE AT STEP 460000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 460000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 1203.01 LDB: ============== END OF LOAD BALANCING =============== 1203.01 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1203.02 LDB: ============= START OF LOAD BALANCING ============== 1203.27 LDB: Largest compute 5840 load 0.024129 is 20.2% of average load 0.119555 LDB: Average compute 0.001329 is 1.1% of average load 0.119555 LDB: TIME 1203.28 LOAD: AVG 0.119555 MAX 0.167053 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.203 MB LDB: TIME 1203.28 LOAD: AVG 0.119555 MAX 0.167053 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.281 MB LDB: TIME 1203.28 LOAD: AVG 0.119555 MAX 0.167053 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.281 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1203.28 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1203.28 PRESSURE: 461000 65.8751 156.021 -13.626 156.02 -264.308 39.9306 -13.6256 39.9323 89.0427 GPRESSURE: 461000 125.07 177.684 -45.3059 103.176 -230.293 67.524 21.0849 114.094 94.8971 PRESSAVG: 461000 16.5315 23.3723 -11.41 23.3723 -55.3817 -11.6512 -11.41 -11.6512 18.2811 GPRESSAVG: 461000 16.5486 23.8243 -11.5745 23.3461 -55.36 -11.7962 -11.8733 -11.1575 18.2833 TIMING: 461000 CPU: 1201.68, 0.00269383/step Wall: 1201.68, 0.00269383/step, 7.13791 hours remaining, 205.492188 MB of memory in use. ENERGY: 461000 593.9205 1859.1940 1730.9901 108.7598 -212057.7300 18064.5270 0.0000 0.0000 34596.1296 -155104.2090 300.0356 -189700.3385 -155014.6243 299.8880 -36.4635 -3.4420 564250.5435 -6.8564 -6.8427 PRESSURE: 462000 -287.825 81.9547 161.045 81.9546 -154.636 -118.305 161.046 -118.305 -122.994 GPRESSURE: 462000 -271.739 92.3878 104.384 104.503 -114.008 -80.4871 239.757 -122.267 -76.4706 PRESSAVG: 462000 17.9721 15.7471 -4.77331 15.7471 4.61678 -12.5016 -4.77331 -12.5017 -26.3351 GPRESSAVG: 462000 18.1075 15.4183 -4.7565 16.2149 4.3774 -11.8299 -4.31823 -13.2807 -26.4192 TIMING: 462000 CPU: 1204.26, 0.00258154/step Wall: 1204.26, 0.00258154/step, 6.83964 hours remaining, 205.777344 MB of memory in use. ENERGY: 462000 590.6657 1801.5658 1718.4820 96.8963 -212104.2390 17914.4879 0.0000 0.0000 34660.6373 -155321.5041 300.5950 -189982.1414 -155222.6870 299.7446 -188.4851 -154.0725 560692.3212 -1.2487 -1.3114 PRESSURE: 463000 -27.6299 -4.59229 4.41032 -4.59211 102.023 -26.9918 4.41034 -26.9915 -12.3417 GPRESSURE: 463000 7.60835 -93.7638 46.7871 36.2262 134.716 -25.3903 -9.96615 -72.0094 16.9342 PRESSAVG: 463000 -31.2305 22.9339 12.0495 22.9339 42.2278 -2.81388 12.0495 -2.81386 5.64015 GPRESSAVG: 463000 -31.4433 22.7332 12.3854 22.6639 42.1939 -2.88943 11.7925 -2.41427 5.66628 TIMING: 463000 CPU: 1206.85, 0.0025857/step Wall: 1206.85, 0.0025857/step, 6.84994 hours remaining, 205.777344 MB of memory in use. ENERGY: 463000 617.0467 1758.1267 1733.9543 97.4040 -212115.3589 18231.4522 0.0000 0.0000 34643.6625 -155033.7124 300.4478 -189677.3750 -154942.1985 299.6350 20.6839 53.0860 561953.9497 5.5458 5.4723 PRESSURE: 464000 104.653 -200.664 102.219 -200.665 -178.529 61.5968 102.218 61.5974 -157.579 GPRESSURE: 464000 85.3908 -232.11 10.1108 -185.949 -133.498 102.506 149.72 17.4457 -85.9881 PRESSAVG: 464000 32.4373 7.73889 33.6035 7.73888 -25.7452 15.8774 33.6034 15.8774 6.82924 GPRESSAVG: 464000 32.4839 7.97176 33.7829 7.62383 -25.9683 15.8511 33.3792 15.6167 6.9468 TIMING: 464000 CPU: 1209.43, 0.00258604/step Wall: 1209.43, 0.00258604/step, 6.85014 hours remaining, 205.777344 MB of memory in use. ENERGY: 464000 587.5067 1815.3662 1725.5477 85.0729 -212323.7441 18313.7487 0.0000 0.0000 34699.6066 -155096.8954 300.9330 -189796.5019 -154998.4992 299.9728 -77.1517 -44.6985 562269.3072 4.5071 4.4875 LDB: ============= START OF LOAD BALANCING ============== 1213.37 LDB: ============== END OF LOAD BALANCING =============== 1213.37 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1213.37 LDB: ============= START OF LOAD BALANCING ============== 1213.63 LDB: Largest compute 5840 load 0.024150 is 20.2% of average load 0.119587 LDB: Average compute 0.001330 is 1.1% of average load 0.119587 LDB: TIME 1213.63 LOAD: AVG 0.119587 MAX 0.166406 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.18 MB LDB: TIME 1213.63 LOAD: AVG 0.119587 MAX 0.166406 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.387 MB LDB: TIME 1213.63 LOAD: AVG 0.119587 MAX 0.166406 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.387 MB LDB: ============== END OF LOAD BALANCING =============== 1213.63 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1213.64 PRESSURE: 465000 -138.532 6.61449 -81.8853 6.61566 -128.351 -66.6518 -81.8847 -66.6507 -88.2325 GPRESSURE: 465000 -75.5576 23.1992 -90.918 -33.2663 -82.6408 14.8763 -33.241 -130.895 -87.7182 PRESSAVG: 465000 2.33635 7.83581 40.2368 7.83584 1.94176 13.9977 40.2368 13.9978 -15.6458 GPRESSAVG: 465000 2.34706 7.62071 40.2023 7.84847 2.24805 14.061 40.289 13.8846 -15.8524 TIMING: 465000 CPU: 1212.04, 0.00260084/step Wall: 1212.04, 0.00260084/step, 6.88862 hours remaining, 205.925781 MB of memory in use. ENERGY: 465000 615.3796 1797.5041 1714.6920 101.4086 -212060.0465 18125.5761 0.0000 0.0000 34697.5482 -155007.9378 300.9151 -189705.4860 -154920.8095 300.2054 -118.3719 -81.9722 563029.5335 -3.7892 -3.7524 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 465000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 465000 WRITING COORDINATES TO RESTART FILE AT STEP 465000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 465000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 466000 -366.877 -39.377 -60.7547 -39.3765 -49.6674 9.64161 -60.7555 9.64196 35.5576 GPRESSURE: 466000 -294.859 -56.5659 -59.8459 -36.81 -46.6788 106.651 -37.0545 -80.1651 54.4751 PRESSAVG: 466000 -30.9705 -9.77465 26.9971 -9.7746 22.839 -26.6957 26.9971 -26.6957 9.70286 GPRESSAVG: 466000 -30.8831 -9.37199 27.1886 -9.59583 22.4617 -26.7204 27.1693 -26.2242 10.0871 TIMING: 466000 CPU: 1214.63, 0.00259954/step Wall: 1214.63, 0.00259954/step, 6.88446 hours remaining, 206.128906 MB of memory in use. ENERGY: 466000 639.6676 1736.8585 1718.5683 103.5427 -211959.3167 18022.4492 0.0000 0.0000 34789.5308 -154948.6996 301.7129 -189738.2304 -154855.0640 300.1027 -126.9956 -95.6876 562556.9155 0.5238 0.5553 PRESSURE: 467000 -199.174 -90.7251 -139.91 -90.7262 -146.795 -26.9658 -139.91 -26.9683 97.7597 GPRESSURE: 467000 -168.647 -124.697 -69.7538 -138.419 -138.692 -34.6079 -70.6101 0.527619 148.135 PRESSAVG: 467000 2.86707 -50.147 3.94578 -50.147 -10.0385 -14.8798 3.94579 -14.8798 -0.772869 GPRESSAVG: 467000 2.81786 -50.1735 3.66434 -50.1045 -9.67466 -14.9579 4.22949 -15.2443 -1.03922 TIMING: 467000 CPU: 1217.22, 0.00258668/step Wall: 1217.22, 0.00258668/step, 6.84967 hours remaining, 206.128906 MB of memory in use. ENERGY: 467000 581.9400 1757.1522 1736.2624 102.2459 -211957.4236 18086.6462 0.0000 0.0000 34591.6448 -155101.5321 299.9967 -189693.1769 -155009.1457 299.5549 -82.7364 -53.0681 561521.1425 -2.6481 -2.6320 PRESSURE: 468000 11.3233 -167.037 -0.811502 -167.037 -56.3211 53.4621 -0.812643 53.4627 103.78 GPRESSURE: 468000 88.8695 -165 -79.7959 -162.889 -35.786 64.5121 21.6955 58.7045 116.08 PRESSAVG: 468000 -7.68297 -4.97929 -0.686585 -4.97932 -7.3554 11.226 -0.686559 11.226 17.3273 GPRESSAVG: 468000 -7.76743 -5.22244 -0.939206 -5.31945 -7.63543 10.8394 -0.659421 11.7337 17.5403 TIMING: 468000 CPU: 1219.81, 0.00258596/step Wall: 1219.81, 0.00258596/step, 6.84705 hours remaining, 206.128906 MB of memory in use. ENERGY: 468000 619.8966 1759.3720 1699.3149 106.3998 -212365.2638 18212.6226 0.0000 0.0000 34749.3290 -155218.3290 301.3642 -189967.6579 -155123.2229 299.4533 19.5940 56.3878 561216.6850 0.7630 0.7125 LDB: ============= START OF LOAD BALANCING ============== 1223.73 LDB: ============== END OF LOAD BALANCING =============== 1223.73 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1223.74 LDB: ============= START OF LOAD BALANCING ============== 1223.99 LDB: Largest compute 5840 load 0.024031 is 20.1% of average load 0.119523 LDB: Average compute 0.001334 is 1.1% of average load 0.119523 LDB: TIME 1224 LOAD: AVG 0.119523 MAX 0.168035 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.902 MB LDB: TIME 1224 LOAD: AVG 0.119523 MAX 0.168035 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.105 MB LDB: TIME 1224 LOAD: AVG 0.119523 MAX 0.168035 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.105 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1224 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1224 PRESSURE: 469000 74.8419 80.1625 48.5857 80.1626 274.208 103.757 48.5866 103.756 150.312 GPRESSURE: 469000 139.517 20.3509 37.9762 50.6929 276.779 79.9216 70.6328 111.91 179.51 PRESSAVG: 469000 -14.2007 12.0144 19.5792 12.0145 -5.42118 -11.1469 19.5792 -11.1469 16.4681 GPRESSAVG: 469000 -14.0712 11.9972 19.1219 11.924 -5.07426 -11.1621 19.5177 -11.2535 16.2664 TIMING: 469000 CPU: 1222.41, 0.0025995/step Wall: 1222.41, 0.0025995/step, 6.88219 hours remaining, 206.507812 MB of memory in use. ENERGY: 469000 634.1631 1759.9213 1728.5014 111.1512 -212265.2286 18509.8519 0.0000 0.0000 34552.5549 -154969.0848 299.6577 -189521.6397 -154875.2923 300.1198 166.4538 198.6019 562640.3830 -1.0513 -0.9597 PRESSURE: 470000 -335.377 -264.979 -6.32742 -264.98 -62.3389 -100.425 -6.32697 -100.424 -49.4575 GPRESSURE: 470000 -303.278 -313.851 1.40884 -175.706 -35.7106 -70.9887 34.2402 -128.403 -2.34844 PRESSAVG: 470000 -27.1492 11.5198 5.94806 11.5197 23.8068 3.43667 5.94809 3.43671 -3.68772 GPRESSAVG: 470000 -27.3031 11.9775 6.60428 11.5952 23.8283 3.62187 5.58929 3.13675 -3.57443 TIMING: 470000 CPU: 1224.99, 0.0025876/step Wall: 1224.99, 0.0025876/step, 6.84996 hours remaining, 206.507812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 470000 639.4378 1735.8485 1728.2661 100.2946 -211857.2290 17988.4917 0.0000 0.0000 34648.7437 -155016.1467 300.4919 -189664.8904 -154921.9731 300.4608 -149.0576 -113.7790 562868.2039 -2.3434 -2.3498 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 470000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 470000 WRITING COORDINATES TO RESTART FILE AT STEP 470000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 470000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 471000 157.21 50.4093 101.514 50.409 139.749 -83.8292 101.513 -83.8297 -223.955 GPRESSURE: 471000 227.496 60.9379 201.956 32.2616 159.783 -129.19 37.1041 -57.546 -214.787 PRESSAVG: 471000 -10.7053 5.76222 15.9899 5.76223 28.6238 5.28682 15.9899 5.28685 0.485282 GPRESSAVG: 471000 -10.8051 5.12102 15.7098 6.05325 28.9273 5.43496 15.9686 5.34001 0.370326 TIMING: 471000 CPU: 1227.69, 0.0026969/step Wall: 1227.69, 0.0026969/step, 7.13856 hours remaining, 206.527344 MB of memory in use. ENERGY: 471000 637.7272 1764.1710 1740.8059 97.7296 -212442.8843 18296.5513 0.0000 0.0000 34699.0416 -155206.8577 300.9281 -189905.8993 -155118.3866 299.3944 24.3350 57.4976 561143.5814 6.1346 6.1642 PRESSURE: 472000 -55.3621 -7.23672 -62.4267 -7.23649 -99.468 91.4928 -62.4248 91.4927 60.967 GPRESSURE: 472000 14.2246 -22.1378 -43.4308 -23.1253 -77.8373 14.9671 -87.4977 80.1851 62.6043 PRESSAVG: 472000 -0.474211 16.6391 5.7341 16.6391 12.3277 6.76847 5.73407 6.76844 -12.3879 GPRESSAVG: 472000 -0.574714 17.0271 5.4164 16.089 12.4337 6.87497 6.00952 7.08346 -12.3684 TIMING: 472000 CPU: 1230.27, 0.00257749/step Wall: 1230.27, 0.00257749/step, 6.82175 hours remaining, 206.664062 MB of memory in use. ENERGY: 472000 603.8150 1769.2481 1711.1505 98.0397 -212058.9644 18200.9054 0.0000 0.0000 34468.7240 -155207.0817 298.9306 -189675.8057 -155122.4304 299.7318 -31.2877 -0.3361 562229.9876 -0.1781 -0.1698 LDB: ============= START OF LOAD BALANCING ============== 1234.2 LDB: ============== END OF LOAD BALANCING =============== 1234.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1234.2 LDB: ============= START OF LOAD BALANCING ============== 1234.46 LDB: Largest compute 5840 load 0.023301 is 19.5% of average load 0.119570 LDB: Average compute 0.001328 is 1.1% of average load 0.119570 LDB: TIME 1234.46 LOAD: AVG 0.11957 MAX 0.165915 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.758 MB LDB: TIME 1234.46 LOAD: AVG 0.11957 MAX 0.165915 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.867 MB LDB: TIME 1234.46 LOAD: AVG 0.11957 MAX 0.165915 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.867 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1234.47 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1234.47 PRESSURE: 473000 -166.087 -53.6569 62.7241 -53.6577 116.19 186.077 62.7238 186.077 -90.8974 GPRESSURE: 473000 -98.5803 92.1251 45.2465 -165.249 176.315 206.948 117.187 151.717 -115.747 PRESSAVG: 473000 11.9138 14.7627 15.5964 14.7627 21.7847 11.2269 15.5964 11.2269 -21.242 GPRESSAVG: 473000 12.1858 14.5963 15.7076 15.2791 21.4813 11.2233 15.3012 10.7444 -21.2225 TIMING: 473000 CPU: 1232.87, 0.00259931/step Wall: 1232.87, 0.00259931/step, 6.8788 hours remaining, 205.296875 MB of memory in use. ENERGY: 473000 612.7151 1806.8868 1716.8406 88.5700 -212598.4881 18290.4000 0.0000 0.0000 34652.2023 -155430.8732 300.5219 -190083.0756 -155335.6640 299.8483 -46.9316 -12.6707 562734.6920 4.1521 4.1482 PRESSURE: 474000 -105.372 -72.4117 77.9617 -72.4115 -355.484 -79.2075 77.9625 -79.2085 -324.243 GPRESSURE: 474000 -83.5466 -85.6672 80.5846 -65.4523 -356.743 -77.1033 60.4374 -103.046 -246.921 PRESSAVG: 474000 1.19434 -38.8694 13.1575 -38.8693 18.1394 -20.67 13.1575 -20.67 -7.17346 GPRESSAVG: 474000 1.04073 -39.1812 13.0623 -38.9928 18.3942 -20.6411 13.453 -20.3998 -7.19821 TIMING: 474000 CPU: 1235.47, 0.00259998/step Wall: 1235.47, 0.00259998/step, 6.87983 hours remaining, 205.500000 MB of memory in use. ENERGY: 474000 644.9993 1799.6201 1719.8354 96.8587 -212199.5333 18020.9609 0.0000 0.0000 34346.2023 -155571.0565 297.8681 -189917.2588 -155483.6406 299.1277 -261.6994 -229.0700 563063.0788 4.0534 4.0789 PRESSURE: 475000 -17.3713 140.127 5.73452 140.128 -84.1866 3.35809 5.73433 3.35797 134.61 GPRESSURE: 475000 48.9757 139.447 51.2652 156.882 -76.6589 65.167 -9.27302 -61.9082 174.841 PRESSAVG: 475000 1.25143 -10.8904 -27.6073 -10.8904 -16.8408 -26.8849 -27.6073 -26.8849 11.4314 GPRESSAVG: 475000 1.52627 -10.439 -27.7331 -10.8103 -16.9957 -27.3231 -27.6026 -26.8707 11.3454 TIMING: 475000 CPU: 1238.05, 0.00258545/step Wall: 1238.05, 0.00258545/step, 6.84068 hours remaining, 205.500000 MB of memory in use. ENERGY: 475000 626.6222 1786.0553 1700.5681 105.2581 -212157.0976 18268.6514 0.0000 0.0000 34332.5623 -155337.3801 297.7498 -189669.9424 -155254.3175 299.2367 11.0175 49.0528 562743.3755 -1.3860 -1.3747 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 475000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 475000 WRITING COORDINATES TO RESTART FILE AT STEP 475000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 475000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 476000 235.152 -37.453 187.443 -37.4528 -5.67631 42.8251 187.442 42.825 -8.20638 GPRESSURE: 476000 297.902 -7.84791 224.587 35.8737 36.7947 83.9368 208.425 45.5357 -10.3636 PRESSAVG: 476000 19.6798 31.5307 -4.98069 31.5307 18.0825 -27.3976 -4.9807 -27.3975 -19.3347 GPRESSAVG: 476000 19.7835 31.7432 -4.70151 31.1289 17.8451 -27.022 -4.52785 -27.5526 -19.1448 TIMING: 476000 CPU: 1240.73, 0.00267555/step Wall: 1240.73, 0.00267555/step, 7.07831 hours remaining, 205.500000 MB of memory in use. ENERGY: 476000 621.6279 1784.5669 1708.7368 99.1565 -212000.5881 18289.3428 0.0000 0.0000 34506.0838 -154991.0734 299.2547 -189497.1572 -154893.6597 299.5112 73.7564 108.1110 561956.0204 6.1425 6.1613 LDB: ============= START OF LOAD BALANCING ============== 1244.66 LDB: ============== END OF LOAD BALANCING =============== 1244.66 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1244.66 LDB: ============= START OF LOAD BALANCING ============== 1244.92 LDB: Largest compute 5840 load 0.023260 is 19.5% of average load 0.119563 LDB: Average compute 0.001326 is 1.1% of average load 0.119563 LDB: TIME 1244.92 LOAD: AVG 0.119563 MAX 0.167945 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.328 MB LDB: TIME 1244.92 LOAD: AVG 0.119563 MAX 0.167945 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.465 MB LDB: TIME 1244.92 LOAD: AVG 0.119563 MAX 0.167945 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.465 MB LDB: ============== END OF LOAD BALANCING =============== 1244.93 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1244.93 PRESSURE: 477000 90.2774 -3.17732 -269.571 -3.17771 28.5598 -28.8047 -269.572 -28.8052 -15.8394 GPRESSURE: 477000 33.8757 -0.278592 -200.285 -14.2971 83.8803 -24.5616 -221.021 -43.5155 70.2171 PRESSAVG: 477000 3.18583 22.3458 22.1248 22.3458 29.8645 31.6718 22.1249 31.6717 -33.8246 GPRESSAVG: 477000 2.86877 22.2275 22.336 22.7583 29.9955 31.662 21.9031 32.2089 -33.7611 TIMING: 477000 CPU: 1243.33, 0.00260005/step Wall: 1243.33, 0.00260005/step, 6.87786 hours remaining, 205.777344 MB of memory in use. ENERGY: 477000 578.2777 1828.8714 1745.0424 90.0233 -212049.6544 18269.3855 0.0000 0.0000 34438.3217 -155099.7325 298.6670 -189538.0542 -155006.6823 300.1838 34.3326 62.6577 563090.2633 -0.2581 -0.2989 PRESSURE: 478000 97.6405 46.4566 -109.02 46.4564 283.195 -34.1624 -109.02 -34.1608 -76.1056 GPRESSURE: 478000 161.275 69.4847 -60.4685 -108.292 260.444 -0.522745 -183.296 -9.23516 -4.53905 PRESSAVG: 478000 -6.03306 -22.7449 -13.5872 -22.7449 10.5166 -15.0663 -13.5872 -15.0662 20.2124 GPRESSAVG: 478000 -6.25574 -22.7289 -13.6951 -22.7822 10.6084 -14.7533 -13.7189 -15.4624 20.3298 TIMING: 478000 CPU: 1245.91, 0.00258414/step Wall: 1245.91, 0.00258414/step, 6.83504 hours remaining, 205.843750 MB of memory in use. ENERGY: 478000 581.2994 1873.0260 1734.4090 101.3120 -212516.2550 18479.6824 0.0000 0.0000 34421.6169 -155324.9093 298.5221 -189746.5263 -155234.8505 299.8822 101.5766 139.0599 560674.0225 8.2320 8.2275 PRESSURE: 479000 117.783 -112.228 16.3921 -112.227 100.237 17.9585 16.3914 17.9598 2.94422 GPRESSURE: 479000 135.535 -107.647 -33.5494 -180.22 146.023 69.9518 98.6454 -41.596 43.1035 PRESSAVG: 479000 16.3312 0.233946 14.8543 0.233946 4.18614 -6.49297 14.8543 -6.49297 -0.777489 GPRESSAVG: 479000 16.5579 0.0956057 14.6762 -0.129841 4.27396 -6.7659 14.7346 -6.40841 -0.954873 TIMING: 479000 CPU: 1248.51, 0.0025922/step Wall: 1248.51, 0.0025922/step, 6.85565 hours remaining, 205.843750 MB of memory in use. ENERGY: 479000 595.7130 1714.1042 1732.8207 106.5312 -212076.9893 18232.2827 0.0000 0.0000 34285.2034 -155410.3341 297.3391 -189695.5375 -155311.1256 299.4017 73.6548 108.2204 561161.2716 6.5799 6.6257 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 480000 WRITING COORDINATES TO RESTART FILE AT STEP 480000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 480000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 480000 -221.032 83.0907 66.532 83.089 186.765 133.04 66.5323 133.041 198.248 GPRESSURE: 480000 -118.428 83.9924 58.3789 68.2443 197.896 134.453 50.742 139.812 182.616 PRESSAVG: 480000 -36.5522 -28.4176 27.4455 -28.4176 37.2613 -4.38429 27.4455 -4.38428 -16.8437 GPRESSAVG: 480000 -36.6697 -28.4506 27.5418 -27.9885 37.264 -4.67968 27.361 -3.81362 -16.7471 TIMING: 480000 CPU: 1251.23, 0.00272222/step Wall: 1251.23, 0.00272222/step, 7.19877 hours remaining, 205.843750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 480000 590.4017 1781.3950 1738.6911 95.7055 -212496.4512 18222.2585 0.0000 0.0000 34791.0522 -155276.9473 301.7260 -190067.9995 -155178.9686 298.7271 54.6604 87.3612 560580.6569 -5.3782 -5.3843 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 480000 LDB: ============= START OF LOAD BALANCING ============== 1255.16 LDB: ============== END OF LOAD BALANCING =============== 1255.16 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1255.16 LDB: ============= START OF LOAD BALANCING ============== 1255.42 LDB: Largest compute 5840 load 0.021911 is 18.3% of average load 0.119606 LDB: Average compute 0.001329 is 1.1% of average load 0.119606 LDB: TIME 1255.43 LOAD: AVG 0.119606 MAX 0.166086 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.16 MB LDB: TIME 1255.43 LOAD: AVG 0.119606 MAX 0.166086 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.363 MB LDB: TIME 1255.43 LOAD: AVG 0.119606 MAX 0.166086 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.363 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1255.43 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1255.43 PRESSURE: 481000 -229.775 -58.3871 57.5511 -58.3869 115.682 -0.812325 57.5506 -0.813088 191.416 GPRESSURE: 481000 -165.183 -29.6521 36.9645 -32.9041 117.527 106.39 99.4107 -53.8808 220.413 PRESSAVG: 481000 7.55388 -9.58147 18.6742 -9.58152 -24.7063 1.81605 18.6741 1.81604 0.340425 GPRESSAVG: 481000 7.59079 -9.5171 18.6137 -9.70433 -24.8482 2.52522 19.0695 1.49003 0.503311 TIMING: 481000 CPU: 1253.83, 0.00260147/step Wall: 1253.83, 0.00260147/step, 6.87872 hours remaining, 204.968750 MB of memory in use. ENERGY: 481000 604.4320 1824.9974 1707.9732 98.5142 -212149.7488 18296.0001 0.0000 0.0000 34723.7785 -154894.0533 301.1426 -189617.8318 -154802.0581 300.2851 25.7742 57.5857 563502.1695 -5.6040 -5.5847 PRESSURE: 482000 144.642 113.1 45.986 113.101 -137.293 -68.8276 45.9841 -68.8295 -75.1198 GPRESSURE: 482000 197.071 140.204 30.9815 36.0046 -141.134 -26.3016 -30.2712 -36.2934 -32.1314 PRESSAVG: 482000 38.5904 3.10402 -8.8143 3.10403 -21.5253 -8.28762 -8.81425 -8.28764 -6.8077 GPRESSAVG: 482000 38.3008 2.70676 -9.05214 3.16794 -21.4982 -8.81146 -8.88304 -8.31991 -6.82862 TIMING: 482000 CPU: 1256.41, 0.00258192/step Wall: 1256.41, 0.00258192/step, 6.8263 hours remaining, 204.968750 MB of memory in use. ENERGY: 482000 611.5501 1779.5589 1726.2077 98.3859 -212096.7804 18030.9899 0.0000 0.0000 34754.9708 -155095.1171 301.4131 -189850.0878 -155004.8183 300.0644 -22.5904 7.9351 560507.9140 3.4191 3.3247 PRESSURE: 483000 -184.715 8.34774 -5.42168 8.34853 -36.4711 -34.1798 -5.42189 -34.1808 -130.455 GPRESSURE: 483000 -112.259 -18.0411 -47.609 -9.4663 -35.0908 -33.9053 -6.26193 -68.9952 -103.814 PRESSAVG: 483000 -10.2833 -26.0613 8.37107 -26.0613 40.057 -14.6221 8.37108 -14.6221 -22.4763 GPRESSAVG: 483000 -10.242 -25.7084 8.30289 -26.2343 40.0233 -14.4934 8.65951 -14.6283 -22.3365 TIMING: 483000 CPU: 1258.99, 0.00257647/step Wall: 1258.99, 0.00257647/step, 6.81119 hours remaining, 204.968750 MB of memory in use. ENERGY: 483000 582.2892 1823.4510 1728.4500 95.7389 -212106.8042 17915.1757 0.0000 0.0000 34405.5747 -155556.1246 298.3830 -189961.6994 -155463.9196 299.3808 -117.2136 -83.7212 561198.4040 2.4325 2.4816 PRESSURE: 484000 241.519 2.68899 37.7786 2.68876 -254.139 12.3785 37.778 12.3787 81.8575 GPRESSURE: 484000 269.136 74.7836 71.9267 -3.87013 -198.276 48.2653 60.2637 -67.4125 106.442 PRESSAVG: 484000 7.20922 -11.3261 5.0988 -11.3261 -30.0066 -44.3004 5.09879 -44.3004 9.99412 GPRESSAVG: 484000 6.94904 -11.6105 5.55805 -11.1269 -29.9078 -44.1467 4.65963 -44.28 9.88947 TIMING: 484000 CPU: 1261.57, 0.00258047/step Wall: 1261.57, 0.00258047/step, 6.82104 hours remaining, 204.968750 MB of memory in use. ENERGY: 484000 627.1932 1839.5469 1724.0131 86.1700 -212614.8980 18491.9886 0.0000 0.0000 34450.1195 -155395.8666 298.7693 -189845.9861 -155292.9520 299.4736 23.0792 59.1003 562864.5349 -4.2677 -4.3564 LDB: ============= START OF LOAD BALANCING ============== 1265.5 LDB: ============== END OF LOAD BALANCING =============== 1265.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1265.5 LDB: ============= START OF LOAD BALANCING ============== 1265.76 LDB: Largest compute 5840 load 0.022731 is 19.0% of average load 0.119564 LDB: Average compute 0.001331 is 1.1% of average load 0.119564 LDB: TIME 1265.76 LOAD: AVG 0.119564 MAX 0.166593 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.77 MB LDB: TIME 1265.76 LOAD: AVG 0.119564 MAX 0.166593 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.84 MB LDB: TIME 1265.76 LOAD: AVG 0.119564 MAX 0.166593 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.84 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1265.76 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1265.77 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 485000 WRITING COORDINATES TO RESTART FILE AT STEP 485000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 485000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 485000 47.7921 -42.3338 29.0903 -42.335 -195.92 -121.641 29.0917 -121.641 -226.295 GPRESSURE: 485000 44.7134 -93.7882 64.3895 -8.05013 -90.616 -44.6646 18.2012 -133.647 -225.268 PRESSAVG: 485000 25.2421 -5.70916 -1.8072 -5.70921 -51.4406 -12.1913 -1.80718 -12.1913 34.3377 GPRESSAVG: 485000 25.1794 -6.18434 -1.99669 -5.83768 -51.9155 -12.2798 -1.55583 -12.2622 34.6667 TIMING: 485000 CPU: 1264.18, 0.00261142/step Wall: 1264.18, 0.00261142/step, 6.90213 hours remaining, 205.023438 MB of memory in use. ENERGY: 485000 634.8315 1792.8806 1715.1888 107.1724 -212551.5491 18293.0892 0.0000 0.0000 34607.0872 -155401.2993 300.1306 -190008.3865 -155306.5612 299.3648 -124.8076 -90.3902 562093.1713 2.7131 2.6435 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 485000 PRESSURE: 486000 -26.6746 -123.171 -87.5385 -123.171 107.783 -45.3306 -87.5378 -45.3291 90.9475 GPRESSURE: 486000 -32.0248 -79.4591 -54.8174 -98.8487 115.344 32.4722 -119.095 -85.0104 185.458 PRESSAVG: 486000 -11.8547 -29.9379 -1.54372 -29.9379 13.9032 -17.8799 -1.54374 -17.8799 -4.76128 GPRESSAVG: 486000 -11.5279 -29.4485 -1.48909 -29.8917 14.0138 -17.8296 -2.06526 -17.8076 -4.97109 TIMING: 486000 CPU: 1266.77, 0.0025855/step Wall: 1266.77, 0.0025855/step, 6.83291 hours remaining, 205.023438 MB of memory in use. ENERGY: 486000 591.2465 1755.3381 1731.0328 96.4417 -212805.3385 18463.5267 0.0000 0.0000 34326.8987 -155840.8540 297.7007 -190167.7527 -155752.4640 298.7687 57.3521 89.5923 562055.0436 -0.9042 -0.8284 PRESSURE: 487000 -90.9122 -76.9979 -97.4724 -76.9979 -372.681 -78.2499 -97.4723 -78.2498 3.3571 GPRESSURE: 487000 -114.703 -167.234 -33.8757 -18.4509 -321.462 -83.5481 -151.969 -127.167 82.644 PRESSAVG: 487000 -2.58854 1.9252 2.13306 1.92523 -2.68991 5.60727 2.13303 5.60728 -0.476434 GPRESSAVG: 487000 -2.78563 1.5005 2.04295 1.46591 -2.54412 5.57662 2.2422 5.32403 -0.335608 TIMING: 487000 CPU: 1269.36, 0.00259224/step Wall: 1269.36, 0.00259224/step, 6.84999 hours remaining, 205.023438 MB of memory in use. ENERGY: 487000 594.5404 1802.1032 1718.8411 105.0665 -212180.2158 17985.6698 0.0000 0.0000 34435.3138 -155538.6810 298.6409 -189973.9948 -155444.2168 298.4899 -153.4120 -117.8406 561018.9874 -1.9183 -1.8885 PRESSURE: 488000 -53.1912 14.9332 -124.231 14.9335 -191.498 -256.015 -124.231 -256.016 -170.406 GPRESSURE: 488000 -36.0859 0.148197 -120.764 -47.842 -106.807 -274.474 -130.002 -206.416 -170.751 PRESSAVG: 488000 -30.4229 -16.9289 -16.3106 -16.9289 1.00025 -29.1069 -16.3106 -29.1069 26.4679 GPRESSAVG: 488000 -30.355 -16.4882 -16.1902 -17.166 0.937079 -29.3295 -16.2474 -28.3214 26.7421 TIMING: 488000 CPU: 1271.94, 0.00258006/step Wall: 1271.94, 0.00258006/step, 6.81709 hours remaining, 205.023438 MB of memory in use. ENERGY: 488000 600.5896 1815.2761 1708.5107 104.2445 -212069.8163 18071.0370 0.0000 0.0000 34376.2770 -155393.8815 298.1289 -189770.1584 -155302.6275 298.6378 -138.3651 -104.5480 563925.6369 -0.9849 -0.8919 LDB: ============= START OF LOAD BALANCING ============== 1275.87 LDB: ============== END OF LOAD BALANCING =============== 1275.87 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1275.87 LDB: ============= START OF LOAD BALANCING ============== 1276.13 LDB: Largest compute 5841 load 0.022702 is 19.0% of average load 0.119536 LDB: Average compute 0.001328 is 1.1% of average load 0.119536 LDB: TIME 1276.13 LOAD: AVG 0.119536 MAX 0.165876 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.305 MB LDB: TIME 1276.13 LOAD: AVG 0.119536 MAX 0.165876 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.324 MB LDB: TIME 1276.13 LOAD: AVG 0.119536 MAX 0.165876 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.324 MB LDB: ============== END OF LOAD BALANCING =============== 1276.13 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1276.14 PRESSURE: 489000 -203.039 143.402 -68.6974 143.401 -86.7245 40.0779 -68.6978 40.0786 -141.773 GPRESSURE: 489000 -179.537 62.0942 -74.062 179.159 -76.0081 -13.6261 -3.64217 46.3072 -70.3189 PRESSAVG: 489000 22.0341 -2.15467 -41.6528 -2.15467 21.8356 14.891 -41.6528 14.891 -26.1987 GPRESSAVG: 489000 22.0474 -2.05882 -41.6178 -1.92088 21.9411 14.8256 -42.0801 14.8395 -26.2156 TIMING: 489000 CPU: 1274.53, 0.00259218/step Wall: 1274.53, 0.00259218/step, 6.8484 hours remaining, 206.804688 MB of memory in use. ENERGY: 489000 625.2598 1750.7528 1746.3104 102.3706 -212084.2624 17989.0841 0.0000 0.0000 34398.3265 -155472.1582 298.3201 -189870.4846 -155387.1311 298.5958 -143.8454 -108.6213 560629.1453 5.8903 5.9243 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 490000 WRITING COORDINATES TO RESTART FILE AT STEP 490000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 490000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 490000 203.138 38.2542 -14.949 38.2533 455.134 -6.76354 -14.9491 -6.76386 -38.9398 GPRESSURE: 490000 184.097 12.166 -21.4449 92.701 487.368 -18.3802 -97.3351 -50.6898 31.3137 PRESSAVG: 490000 -1.00259 -4.49142 4.15753 -4.49146 14.3457 28.6758 4.15754 28.6759 -7.90505 GPRESSAVG: 490000 -1.06213 -3.78239 4.11996 -4.45896 14.3821 28.767 4.20634 28.3959 -7.82807 TIMING: 490000 CPU: 1277.2, 0.00267286/step Wall: 1277.2, 0.00267286/step, 7.06081 hours remaining, 207.007812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 490000 575.6819 1771.5045 1755.3134 122.3521 -212810.8756 18504.0607 0.0000 0.0000 34576.3956 -155505.5674 299.8644 -190081.9630 -155416.1388 298.3044 206.4442 234.2594 560239.6183 1.8127 1.8306 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 490000 PRESSURE: 491000 -149.568 -15.1265 -76.8677 -15.1272 20.0437 195.451 -76.8674 195.452 106.863 GPRESSURE: 491000 -148.915 27.3664 -1.94873 -69.1574 132.692 155.739 -150.6 256.382 105.92 PRESSAVG: 491000 13.6602 11.2764 -0.655181 11.2764 -37.8644 10.2071 -0.655189 10.2071 28.5156 GPRESSAVG: 491000 13.6703 10.3329 -0.919301 11.4395 -37.9827 10.3428 -0.266838 10.3517 28.5683 TIMING: 491000 CPU: 1279.8, 0.00259695/step Wall: 1279.8, 0.00259695/step, 6.85955 hours remaining, 207.007812 MB of memory in use. ENERGY: 491000 577.3741 1707.1307 1731.8380 99.7893 -212110.7364 18260.1453 0.0000 0.0000 34660.3019 -155074.1572 300.5921 -189734.4590 -154970.3615 299.3007 -7.5539 29.8992 563622.5954 1.4371 1.4186 PRESSURE: 492000 -345.936 -5.99077 -103.317 -5.99103 -284.237 99.4134 -103.316 99.4132 -142.745 GPRESSURE: 492000 -341.473 -108.736 -140.287 66.7099 -218.797 92.242 -112.427 66.6976 -112.374 PRESSAVG: 492000 29.4515 4.07735 24.7174 4.07738 -8.31551 16.6223 24.7174 16.6223 -3.05418 GPRESSAVG: 492000 29.4455 4.17943 25.3714 4.31642 -8.29632 16.3212 24.6447 16.7525 -3.19286 TIMING: 492000 CPU: 1282.38, 0.00258307/step Wall: 1282.38, 0.00258307/step, 6.82216 hours remaining, 207.007812 MB of memory in use. ENERGY: 492000 602.9116 1762.6188 1744.2098 110.6655 -212084.8884 17951.3158 0.0000 0.0000 34456.1299 -155457.0370 298.8214 -189913.1669 -155366.7595 299.1823 -257.6392 -224.2148 562592.4609 6.0273 5.9854 LDB: ============= START OF LOAD BALANCING ============== 1286.31 LDB: ============== END OF LOAD BALANCING =============== 1286.31 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1286.31 LDB: ============= START OF LOAD BALANCING ============== 1286.57 LDB: Largest compute 5841 load 0.022794 is 19.1% of average load 0.119591 LDB: Average compute 0.001331 is 1.1% of average load 0.119591 LDB: TIME 1286.58 LOAD: AVG 0.119591 MAX 0.166436 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.469 MB LDB: TIME 1286.58 LOAD: AVG 0.119591 MAX 0.166436 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.672 MB LDB: TIME 1286.58 LOAD: AVG 0.119591 MAX 0.166436 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.672 MB LDB: ============== END OF LOAD BALANCING =============== 1286.58 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1286.58 PRESSURE: 493000 -100.286 -8.11179 119.972 -8.11133 -230.5 55.1788 119.972 55.1782 105.379 GPRESSURE: 493000 -100.366 -22.4581 120.741 8.08667 -155.141 49.3398 156.069 5.45475 127.681 PRESSAVG: 493000 -43.8792 6.53921 17.8548 6.5392 0.774516 0.580202 17.8548 0.58018 43.9409 GPRESSAVG: 493000 -43.9683 6.83077 17.6228 6.24383 0.577123 0.596074 17.792 0.389007 44.4176 TIMING: 493000 CPU: 1284.98, 0.00259519/step Wall: 1284.98, 0.00259519/step, 6.85347 hours remaining, 205.980469 MB of memory in use. ENERGY: 493000 603.9812 1773.5304 1724.8190 98.3177 -212037.2898 18093.8649 0.0000 0.0000 34373.4223 -155369.3543 298.1041 -189742.7766 -155289.6754 299.1627 -75.1355 -42.6084 561183.6352 0.2787 0.3421 PRESSURE: 494000 -13.4093 178.676 79.7106 178.675 26.3995 -107.847 79.7112 -107.846 -194.497 GPRESSURE: 494000 47.282 143.163 87.9868 199.121 64.9871 -161.035 63.3073 -66.202 -190.278 PRESSAVG: 494000 -2.5882 7.4307 9.95269 7.43069 -12.0254 15.9481 9.95272 15.9481 23.767 GPRESSAVG: 494000 -2.35436 7.37447 10.0772 7.70348 -11.8605 15.9801 10.118 16.1956 23.5987 TIMING: 494000 CPU: 1287.57, 0.00258826/step Wall: 1287.57, 0.00258826/step, 6.83445 hours remaining, 206.257812 MB of memory in use. ENERGY: 494000 596.8991 1818.2232 1726.0513 114.7700 -212370.5781 18316.3908 0.0000 0.0000 34422.2389 -155376.0049 298.5275 -189798.2438 -155280.2964 299.3441 -60.5024 -26.0030 563491.2978 3.0511 3.1279 PRESSURE: 495000 242.848 92.6829 -141.025 92.6826 -5.61274 34.1904 -141.024 34.1889 -66.6563 GPRESSURE: 495000 212.663 97.6211 -136.315 18.4491 68.5805 111.466 -140.063 55.8899 -0.420199 PRESSAVG: 495000 -23.6172 -9.83099 -8.38896 -9.83097 68.9594 -0.259268 -8.38897 -0.259273 -59.7084 GPRESSAVG: 495000 -23.7363 -10.4183 -8.16913 -9.85669 69.0893 -0.400691 -8.30444 -0.557879 -59.4866 TIMING: 495000 CPU: 1290.15, 0.00258131/step Wall: 1290.15, 0.00258131/step, 6.81539 hours remaining, 206.257812 MB of memory in use. ENERGY: 495000 596.3881 1821.5741 1738.4119 106.7903 -212348.5961 18342.6387 0.0000 0.0000 34598.3645 -155144.4285 300.0550 -189742.7930 -155040.6174 299.4155 56.8596 93.6077 561015.0161 -4.7887 -4.7112 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 495000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 495000 WRITING COORDINATES TO RESTART FILE AT STEP 495000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 495000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 496000 162.041 105.403 137.091 105.403 215.258 -176.894 137.09 -176.894 -171.606 GPRESSURE: 496000 186.921 115.772 141.789 121.177 207.841 -149.459 199.942 -166.927 -86.3418 PRESSAVG: 496000 -21.2965 -0.169764 9.12692 -0.169788 20.8667 -12.7748 9.12692 -12.7748 13.3244 GPRESSAVG: 496000 -21.4205 0.030117 9.19437 -0.220813 20.6021 -12.6384 9.49275 -12.5219 13.4724 TIMING: 496000 CPU: 1292.75, 0.00260462/step Wall: 1292.75, 0.00260462/step, 6.8762 hours remaining, 206.316406 MB of memory in use. ENERGY: 496000 612.6375 1781.2341 1700.5997 97.1071 -212299.8776 18246.6956 0.0000 0.0000 34378.5283 -155483.0753 298.1484 -189861.6036 -155391.9877 299.5695 68.5646 102.8065 560326.0413 4.2982 4.2180 LDB: ============= START OF LOAD BALANCING ============== 1296.68 LDB: ============== END OF LOAD BALANCING =============== 1296.68 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1296.68 LDB: ============= START OF LOAD BALANCING ============== 1296.94 LDB: Largest compute 5841 load 0.021975 is 18.4% of average load 0.119528 LDB: Average compute 0.001334 is 1.1% of average load 0.119528 LDB: TIME 1296.95 LOAD: AVG 0.119528 MAX 0.16742 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206 MB LDB: TIME 1296.95 LOAD: AVG 0.119528 MAX 0.16742 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.207 MB LDB: TIME 1296.95 LOAD: AVG 0.119528 MAX 0.16742 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.207 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1296.95 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1296.95 PRESSURE: 497000 -140.614 -16.7292 -4.08104 -16.7291 -91.4751 57.1786 -4.08076 57.1784 131.609 GPRESSURE: 497000 -103.682 83.8825 -22.312 -33.5668 -26.2199 93.6238 20.6213 64.7846 136.713 PRESSAVG: 497000 9.68542 6.45982 -0.224314 6.45984 -4.65844 18.7765 -0.224293 18.7765 8.34599 GPRESSAVG: 497000 9.9411 7.06951 0.247134 6.23658 -4.41687 18.7788 -0.908727 18.7912 7.98799 TIMING: 497000 CPU: 1295.36, 0.00260694/step Wall: 1295.36, 0.00260694/step, 6.8816 hours remaining, 205.480469 MB of memory in use. ENERGY: 497000 606.9041 1762.8937 1746.6855 97.1188 -212498.8382 18336.6882 0.0000 0.0000 34546.5106 -155402.0373 299.6053 -189948.5480 -155302.9795 299.3733 -33.4934 2.2704 561159.3266 4.4577 4.5041 PRESSURE: 498000 -351.455 -130.066 105.519 -130.067 -205.873 180.906 105.519 180.907 -297.919 GPRESSURE: 498000 -324.675 -195.123 75.7176 -34.9656 -186.14 223.628 24.4481 68.0391 -239.96 PRESSAVG: 498000 -47.3835 5.12504 9.18193 5.12506 23.6531 -3.84089 9.18192 -3.84089 24.6071 GPRESSAVG: 498000 -47.6354 4.83637 8.72814 5.1095 23.5755 -3.89652 9.31009 -3.87837 25.225 TIMING: 498000 CPU: 1297.96, 0.00259843/step Wall: 1297.96, 0.00259843/step, 6.85841 hours remaining, 205.480469 MB of memory in use. ENERGY: 498000 639.1147 1850.1250 1703.3225 98.0690 -212599.8489 18057.5172 0.0000 0.0000 34528.2569 -155723.4436 299.4469 -190251.7005 -155634.1963 298.5094 -285.0825 -250.2584 562615.9658 0.2922 0.3884 PRESSURE: 499000 21.0554 57.738 -66.8127 57.7382 2.31409 -38.3943 -66.8127 -38.3946 -155.734 GPRESSURE: 499000 -14.8294 101.082 -108.555 110.546 82.1177 -6.09389 -104.347 -57.9233 -88.2368 PRESSAVG: 499000 -35.6823 -32.1541 21.4358 -32.154 -7.79858 22.4252 21.4358 22.4252 32.4101 GPRESSAVG: 499000 -35.4262 -32.2966 21.5056 -32.0343 -7.73816 22.4878 21.4628 22.215 32.414 TIMING: 499000 CPU: 1300.55, 0.00258805/step Wall: 1300.55, 0.00258805/step, 6.83028 hours remaining, 205.480469 MB of memory in use. ENERGY: 499000 597.5826 1747.8199 1728.3417 108.1357 -212322.0502 18122.6113 0.0000 0.0000 34379.3736 -155638.1853 298.1558 -190017.5589 -155553.7845 298.1561 -44.1215 -6.9828 560886.6520 -3.6903 -3.5835 PRESSURE: 500000 -397.078 28.774 0.982121 28.7739 -111.039 21.8446 0.982044 21.8461 -131.863 GPRESSURE: 500000 -332.522 7.19293 -31.0301 3.23713 -93.3164 -50.5189 16.5899 47.7593 -108.392 PRESSAVG: 500000 4.03976 -3.74878 22.859 -3.74877 29.6827 9.23876 22.8591 9.23874 -12.4829 GPRESSAVG: 500000 4.16779 -3.77682 22.6398 -3.76937 29.7995 8.96371 22.9298 9.38843 -12.5144 TIMING: 500000 CPU: 1303.13, 0.00258414/step Wall: 1303.13, 0.00258414/step, 6.81925 hours remaining, 205.480469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 500000 601.2716 1727.0631 1730.8352 109.4322 -211725.7891 17846.2503 0.0000 0.0000 34517.9948 -155192.9419 299.3580 -189710.9367 -155100.5539 298.4273 -213.3266 -178.0768 562807.0751 7.0799 7.1509 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 500000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 500000 WRITING COORDINATES TO RESTART FILE AT STEP 500000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 500000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 1307.08 LDB: ============== END OF LOAD BALANCING =============== 1307.08 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1307.08 LDB: ============= START OF LOAD BALANCING ============== 1307.35 LDB: Largest compute 5841 load 0.023553 is 19.7% of average load 0.119607 LDB: Average compute 0.001333 is 1.1% of average load 0.119607 LDB: TIME 1307.35 LOAD: AVG 0.119607 MAX 0.168362 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.43 MB LDB: TIME 1307.35 LOAD: AVG 0.119607 MAX 0.168362 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.43 MB LDB: TIME 1307.35 LOAD: AVG 0.119607 MAX 0.168362 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.43 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1307.35 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1307.36 PRESSURE: 501000 -381.261 -170.549 -178.683 -170.549 18.646 -93.5601 -178.683 -93.5599 -274.917 GPRESSURE: 501000 -345.289 -193.906 -275.352 -93.9154 2.47292 -89.0824 -209.289 -85.5265 -193.41 PRESSAVG: 501000 2.36817 11.7836 -8.05544 11.7835 17.6882 5.61075 -8.05541 5.61074 -16.2613 GPRESSAVG: 501000 2.62203 12.064 -8.42726 11.8443 17.3409 6.21499 -8.13274 5.99472 -16.3197 TIMING: 501000 CPU: 1305.76, 0.00263422/step Wall: 1305.76, 0.00263422/step, 6.95069 hours remaining, 207.347656 MB of memory in use. ENERGY: 501000 600.5015 1792.2916 1741.9627 106.3356 -212345.7815 18203.8010 0.0000 0.0000 34523.4315 -155377.4576 299.4051 -189900.8891 -155284.5737 298.6878 -212.5105 -178.7419 564808.8061 1.2650 1.2144 PRESSURE: 502000 -53.2037 -50.23 -52.4596 -50.2295 346.34 -61.1842 -52.4604 -61.1857 51.8555 GPRESSURE: 502000 38.1972 -12.0648 26.4382 -88.5057 308.623 -53.2549 -91.0547 2.56548 89.2731 PRESSAVG: 502000 5.38929 3.29595 -7.1398 3.29595 -13.9505 -3.87854 -7.13976 -3.8785 3.37887 GPRESSAVG: 502000 5.07675 3.52062 -6.30217 3.03736 -13.8127 -4.36679 -7.41895 -3.95527 3.67017 TIMING: 502000 CPU: 1308.36, 0.00259792/step Wall: 1308.36, 0.00259792/step, 6.85417 hours remaining, 207.414062 MB of memory in use. ENERGY: 502000 579.3193 1804.5395 1737.4885 90.5006 -212545.2711 18514.5959 0.0000 0.0000 34515.0292 -155303.7982 299.3322 -189818.8273 -155218.6407 298.6179 114.9973 145.3645 561661.1879 -1.7274 -1.6886 PRESSURE: 503000 -35.8301 -55.1271 122.168 -55.127 -81.9784 -75.8848 122.169 -75.8842 -115.182 GPRESSURE: 503000 -9.54876 -45.8914 25.3809 -5.08305 -4.44915 -124.774 160.82 -82.1342 -109.751 PRESSAVG: 503000 0.766237 -12.7184 -12.4671 -12.7184 21.0339 -6.09563 -12.4671 -6.09562 -19.9584 GPRESSAVG: 503000 0.865557 -12.8508 -12.8933 -12.6116 20.9635 -5.90396 -12.2013 -6.67965 -20.4589 TIMING: 503000 CPU: 1310.95, 0.00259173/step Wall: 1310.95, 0.00259173/step, 6.83712 hours remaining, 207.414062 MB of memory in use. ENERGY: 503000 575.5936 1827.9015 1711.3645 108.8657 -212345.3359 18071.2819 0.0000 0.0000 34634.2052 -155416.1235 300.3658 -190050.3287 -155319.3986 299.2119 -77.6634 -41.2496 561116.3239 0.6139 0.4567 PRESSURE: 504000 -94.9189 -19.364 104.888 -19.3647 -19.3411 178.712 104.887 178.71 -137.767 GPRESSURE: 504000 -47.743 -17.2 56.047 -72.4509 1.37516 192.057 110.688 136.586 -103.627 PRESSAVG: 504000 -2.53538 -0.162469 -2.22101 -0.162469 3.98633 -8.19331 -2.22103 -8.19327 -8.34561 GPRESSAVG: 504000 -2.84041 -0.129982 -2.06021 -0.0638438 4.12847 -8.51204 -2.53796 -7.58052 -8.01586 TIMING: 504000 CPU: 1313.54, 0.00258239/step Wall: 1313.54, 0.00258239/step, 6.81176 hours remaining, 207.414062 MB of memory in use. ENERGY: 504000 629.6793 1822.7946 1752.7292 105.4932 -212400.0008 18289.5353 0.0000 0.0000 34366.8671 -155432.9022 298.0473 -189799.7692 -155334.3844 299.2939 -84.0090 -49.9983 561850.6088 -2.2982 -2.2426 LDB: ============= START OF LOAD BALANCING ============== 1317.46 LDB: ============== END OF LOAD BALANCING =============== 1317.46 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1317.47 LDB: ============= START OF LOAD BALANCING ============== 1317.72 LDB: Largest compute 5840 load 0.022578 is 18.9% of average load 0.119539 LDB: Average compute 0.001325 is 1.1% of average load 0.119539 LDB: TIME 1317.73 LOAD: AVG 0.119539 MAX 0.166541 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.969 MB LDB: TIME 1317.73 LOAD: AVG 0.119539 MAX 0.166541 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.043 MB LDB: TIME 1317.73 LOAD: AVG 0.119539 MAX 0.166541 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.043 MB LDB: ============== END OF LOAD BALANCING =============== 1317.73 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1317.73 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 505000 WRITING COORDINATES TO RESTART FILE AT STEP 505000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 505000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 505000 -59.8527 -131.799 -161.701 -131.799 -122.462 -167.878 -161.701 -167.877 27.4188 GPRESSURE: 505000 -36.0831 -197.454 -109.825 -159.552 -87.7887 -187.159 -221.015 -233.516 72.1203 PRESSAVG: 505000 -28.0643 6.63007 0.317563 6.63012 -3.62311 -9.15799 0.317594 -9.158 35.987 GPRESSAVG: 505000 -27.9615 6.37076 0.502316 6.56338 -3.77865 -9.37657 0.666868 -9.85758 35.9617 TIMING: 505000 CPU: 1316.26, 0.00272625/step Wall: 1316.26, 0.00272625/step, 7.19049 hours remaining, 206.976562 MB of memory in use. ENERGY: 505000 604.2572 1796.6584 1719.6604 89.3381 -212373.4032 18239.4744 0.0000 0.0000 34814.0501 -155109.9646 301.9255 -189924.0147 -155015.1148 299.6454 -51.6320 -17.2505 562226.6328 1.4332 1.4072 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 505000 PRESSURE: 506000 -35.9974 -8.74539 -37.3897 -8.74586 128.865 22.0411 -37.3891 22.0404 136.064 GPRESSURE: 506000 65.2485 59.0822 -17.1893 -67.0759 104.447 11.04 11.6119 -54.8151 158.251 PRESSAVG: 506000 -29.2768 -6.7981 1.47399 -6.7981 -14.0222 -3.46633 1.47403 -3.46634 42.1352 GPRESSAVG: 506000 -29.1615 -6.83069 1.20993 -6.61458 -14.0683 -3.00154 1.24009 -3.10623 41.8265 TIMING: 506000 CPU: 1318.85, 0.00258626/step Wall: 1318.85, 0.00258626/step, 6.82054 hours remaining, 206.976562 MB of memory in use. ENERGY: 506000 588.6994 1755.7746 1720.4445 103.6650 -212839.6017 18641.2934 0.0000 0.0000 34641.1633 -155388.5615 300.4261 -190029.7248 -155298.7055 299.3274 76.3107 109.3155 560674.1115 -0.3879 -0.4678 PRESSURE: 507000 -199.628 151.672 25.9842 151.671 53.2128 -131.646 25.9845 -131.648 -82.1948 GPRESSURE: 507000 -167.181 156.826 113.112 119.662 136.501 -172.383 -111.99 -97.2277 -97.2006 PRESSAVG: 507000 2.90943 30.08 -9.44337 30.08 14.9521 31.8188 -9.44336 31.8188 -31.1477 GPRESSAVG: 507000 2.77973 30.4683 -9.11111 29.8732 14.8168 31.7303 -9.53154 31.7279 -30.7757 TIMING: 507000 CPU: 1321.43, 0.00258607/step Wall: 1321.43, 0.00258607/step, 6.81933 hours remaining, 206.976562 MB of memory in use. ENERGY: 507000 597.6776 1792.4684 1737.2733 104.6802 -212277.5894 18095.0348 0.0000 0.0000 34503.5746 -155446.8806 299.2329 -189950.4552 -155357.4098 299.3600 -76.2034 -42.6270 562059.2715 -4.4287 -4.3931 PRESSURE: 508000 -237.483 -52.1948 34.6674 -52.1943 -154.731 -52.401 34.6679 -52.399 6.89161 GPRESSURE: 508000 -219.481 -14.1732 34.2454 -44.942 -61.4305 -15.1981 23.898 -31.3165 -2.62978 PRESSAVG: 508000 14.4892 -20.2702 10.7476 -20.2702 7.54926 -37.1272 10.7476 -37.1272 -24.2352 GPRESSAVG: 508000 14.6667 -20.5726 10.4131 -19.8745 7.45311 -37.0121 11.4496 -37.5895 -24.4658 TIMING: 508000 CPU: 1324.03, 0.00259675/step Wall: 1324.03, 0.00259675/step, 6.84676 hours remaining, 206.976562 MB of memory in use. ENERGY: 508000 619.6415 1781.1908 1730.6568 106.4940 -212515.3877 18250.0189 0.0000 0.0000 34425.1505 -155602.2352 298.5528 -190027.3857 -155507.6019 298.6509 -128.4407 -94.5138 562156.1719 -0.7322 -0.7820 LDB: ============= START OF LOAD BALANCING ============== 1327.96 LDB: ============== END OF LOAD BALANCING =============== 1327.96 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1327.96 LDB: ============= START OF LOAD BALANCING ============== 1328.22 LDB: Largest compute 5840 load 0.022130 is 18.5% of average load 0.119542 LDB: Average compute 0.001325 is 1.1% of average load 0.119542 LDB: TIME 1328.23 LOAD: AVG 0.119542 MAX 0.168417 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.453 MB LDB: TIME 1328.23 LOAD: AVG 0.119542 MAX 0.168417 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.453 MB LDB: TIME 1328.23 LOAD: AVG 0.119542 MAX 0.168417 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.453 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1328.23 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1328.23 PRESSURE: 509000 -238.949 72.2917 -22.239 72.2929 -155.962 -89.4186 -22.239 -89.4203 -103.998 GPRESSURE: 509000 -215.398 103.134 -10.387 4.27461 -60.5928 -58.7985 47.0565 -67.7615 -114.012 PRESSAVG: 509000 -16.3067 -55.8217 -5.73902 -55.8217 -7.72053 -11.873 -5.739 -11.873 26.9446 GPRESSAVG: 509000 -16.2244 -55.9088 -5.53244 -55.9158 -7.57605 -11.7253 -6.2096 -11.4771 26.64 TIMING: 509000 CPU: 1326.63, 0.00259711/step Wall: 1326.63, 0.00259711/step, 6.84699 hours remaining, 206.250000 MB of memory in use. ENERGY: 509000 585.4519 1818.2513 1735.3846 123.0017 -212452.6740 18211.7999 0.0000 0.0000 34423.5452 -155555.2393 298.5388 -189978.7845 -155464.1815 298.7942 -166.3028 -130.0009 561939.3413 0.9724 0.9465 PRESSURE: 510000 -28.915 -60.4312 107.393 -60.4306 -200.688 338.526 107.392 338.527 118.143 GPRESSURE: 510000 -27.7614 28.1522 162.024 -46.9839 -150.178 401.575 14.3987 219.693 162.206 PRESSAVG: 510000 8.17524 -27.0598 11.1849 -27.0598 -15.2107 47.4838 11.1849 47.4838 10.9744 GPRESSAVG: 510000 8.25343 -26.7534 11.5052 -27.0574 -15.3616 47.0802 11.1135 47.3321 11.2826 TIMING: 510000 CPU: 1329.21, 0.00257926/step Wall: 1329.21, 0.00257926/step, 6.79923 hours remaining, 206.250000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 510000 624.7790 1781.7108 1740.4936 110.0521 -212025.3866 18217.7870 0.0000 0.0000 34394.5877 -155155.9765 298.2877 -189550.5642 -155065.9711 299.8171 -37.1534 -5.2443 561158.0598 1.3130 1.3915 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 510000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 510000 WRITING COORDINATES TO RESTART FILE AT STEP 510000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 510000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 511000 20.3371 -11.1515 -130.684 -11.1515 36.436 -21.5566 -130.684 -21.5571 -29.5606 GPRESSURE: 511000 28.7371 -86.0412 -68.462 13.1685 84.2139 13.8928 -97.563 -57.207 -1.50821 PRESSAVG: 511000 -35.196 -7.46006 -2.49835 -7.46003 -33.1034 7.38043 -2.49834 7.38044 53.6645 GPRESSAVG: 511000 -35.2486 -7.43787 -2.83098 -7.46369 -33.1098 7.72023 -2.54073 7.40324 53.4643 TIMING: 511000 CPU: 1331.81, 0.00260223/step Wall: 1331.81, 0.00260223/step, 6.85905 hours remaining, 206.250000 MB of memory in use. ENERGY: 511000 618.6814 1766.4248 1719.6792 100.5184 -212139.7299 18251.2573 0.0000 0.0000 34402.6724 -155280.4964 298.3578 -189683.1688 -155189.5372 299.9280 9.0708 37.1476 562039.3284 -4.8783 -4.9647 PRESSURE: 512000 108.897 140.542 9.71135 140.544 135.908 -83.9194 9.71224 -83.9189 -130.183 GPRESSURE: 512000 110.962 116.523 11.8367 176.857 128.41 -116.638 3.76548 -106.085 -33.3533 PRESSAVG: 512000 -36.6865 -5.10145 30.4977 -5.10146 37.0833 2.7787 30.4977 2.77868 -2.74542 GPRESSAVG: 512000 -37.0768 -5.13162 30.604 -5.03694 37.2288 2.788 30.6492 2.84574 -2.4634 TIMING: 512000 CPU: 1334.4, 0.00259021/step Wall: 1334.4, 0.00259021/step, 6.82663 hours remaining, 206.250000 MB of memory in use. ENERGY: 512000 584.0881 1776.8297 1704.1671 95.6216 -212485.5666 18384.6859 0.0000 0.0000 34626.0074 -155314.1668 300.2947 -189940.1742 -155216.2320 299.1832 38.2073 68.6728 563242.9505 -0.7829 -0.7705 LDB: ============= START OF LOAD BALANCING ============== 1338.33 LDB: ============== END OF LOAD BALANCING =============== 1338.33 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1338.33 LDB: ============= START OF LOAD BALANCING ============== 1338.59 LDB: Largest compute 5840 load 0.023577 is 19.7% of average load 0.119530 LDB: Average compute 0.001334 is 1.1% of average load 0.119530 LDB: TIME 1338.6 LOAD: AVG 0.11953 MAX 0.167054 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.766 MB LDB: TIME 1338.6 LOAD: AVG 0.11953 MAX 0.167054 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.844 MB LDB: TIME 1338.6 LOAD: AVG 0.11953 MAX 0.167054 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.844 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1338.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1338.6 PRESSURE: 513000 324.741 71.0305 34.0414 71.0317 -71.3807 -29.5715 34.041 -29.5698 -144.576 GPRESSURE: 513000 309.785 39.2592 25.4147 125.995 -7.75577 -8.81752 12.373 -12.3167 -100.228 PRESSAVG: 513000 3.08333 25.0827 1.23852 25.0828 5.95867 20.8503 1.23848 20.8503 0.425641 GPRESSAVG: 513000 3.26872 24.8916 1.59811 25.4269 5.87313 21.1993 1.26488 21.2333 0.197332 TIMING: 513000 CPU: 1337.01, 0.00260614/step Wall: 1337.01, 0.00260614/step, 6.8679 hours remaining, 206.304688 MB of memory in use. ENERGY: 513000 638.6250 1758.8232 1723.0291 105.5606 -212486.5202 18472.1573 0.0000 0.0000 34468.3611 -155319.9639 298.9275 -189788.3249 -155220.3675 299.3190 36.2615 67.2673 561644.0291 3.1559 3.1131 PRESSURE: 514000 52.43 -48.1391 111.72 -48.1374 -114.947 -9.73746 111.719 -9.73769 1.37673 GPRESSURE: 514000 86.8904 -73.1674 93.7792 -41.0541 -87.5071 -4.37624 -19.7589 27.0851 22.983 PRESSAVG: 514000 -10.2714 -23.5745 -13.4904 -23.5745 9.94112 5.56329 -13.4904 5.56328 12.3026 GPRESSAVG: 514000 -10.3818 -23.3077 -13.7878 -23.7171 9.85678 5.08456 -13.4706 5.50581 12.6239 TIMING: 514000 CPU: 1339.6, 0.00259253/step Wall: 1339.6, 0.00259253/step, 6.83132 hours remaining, 206.375000 MB of memory in use. ENERGY: 514000 605.5858 1774.8502 1720.4618 108.3669 -212392.0035 18171.9148 0.0000 0.0000 34575.7577 -155435.0662 299.8589 -190010.8239 -155339.4617 298.7912 -20.3800 7.4554 561764.2566 3.9908 4.0330 PRESSURE: 515000 -159.326 187.553 98.2674 187.553 -150.669 39.0687 98.2671 39.0697 -217.008 GPRESSURE: 515000 -76.4418 61.1774 130.042 228.284 -128.436 124.009 110.754 31.9065 -215.046 PRESSAVG: 515000 21.2202 9.64307 -11.3809 9.64306 -0.891655 31.8615 -11.3809 31.8615 -29.4854 GPRESSAVG: 515000 21.3361 9.8216 -10.8713 9.75338 -0.81332 32.0615 -11.54 31.7088 -29.5266 TIMING: 515000 CPU: 1342.19, 0.00258713/step Wall: 1342.19, 0.00258713/step, 6.81638 hours remaining, 206.375000 MB of memory in use. ENERGY: 515000 616.2041 1760.7834 1743.8274 108.8084 -212064.8037 18003.5540 0.0000 0.0000 34351.8052 -155479.8213 297.9167 -189831.6265 -155386.6992 299.0494 -175.6680 -139.9745 563041.5587 -3.0523 -3.0013 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 515000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 515000 WRITING COORDINATES TO RESTART FILE AT STEP 515000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 515000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 516000 78.572 -53.9895 5.61331 -53.9891 101.667 -68.8819 5.61407 -68.8812 -121.446 GPRESSURE: 516000 111.862 -33.391 21.4321 31.5607 109.878 -83.2995 24.856 -32.4967 -69.0867 PRESSAVG: 516000 16.0013 9.2596 28.4392 9.25958 -8.68096 -1.12634 28.4391 -1.12634 -19.2097 GPRESSAVG: 516000 16.4005 9.49741 28.3816 9.33204 -8.74139 -0.94917 28.4147 -1.20675 -19.5004 TIMING: 516000 CPU: 1344.8, 0.00260972/step Wall: 1344.8, 0.00260972/step, 6.87515 hours remaining, 206.500000 MB of memory in use. ENERGY: 516000 602.5611 1771.4774 1720.9284 93.3555 -212433.8131 18199.3444 0.0000 0.0000 34486.4575 -155559.6888 299.0844 -190046.1463 -155470.0812 298.8811 19.5978 50.8847 560326.5244 -3.9631 -3.9471 LDB: ============= START OF LOAD BALANCING ============== 1348.72 LDB: ============== END OF LOAD BALANCING =============== 1348.72 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1348.72 LDB: ============= START OF LOAD BALANCING ============== 1348.98 LDB: Largest compute 5840 load 0.023889 is 20.0% of average load 0.119592 LDB: Average compute 0.001333 is 1.1% of average load 0.119592 LDB: TIME 1348.99 LOAD: AVG 0.119592 MAX 0.166277 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.555 MB LDB: TIME 1348.99 LOAD: AVG 0.119592 MAX 0.166277 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.574 MB LDB: TIME 1348.99 LOAD: AVG 0.119592 MAX 0.166277 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.574 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1348.99 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1348.99 PRESSURE: 517000 -18.9007 19.88 79.5388 19.881 -384.476 101.482 79.5383 101.482 -274.736 GPRESSURE: 517000 -12.3342 73.9882 20.6433 91.0987 -302.981 49.3818 110.555 130.855 -266.834 PRESSAVG: 517000 16.9542 -29.6044 -5.80093 -29.6043 5.18723 3.52838 -5.801 3.52841 -14.1631 GPRESSAVG: 517000 16.7529 -29.2295 -6.2408 -29.7646 5.29071 3.44772 -5.42206 3.61081 -13.9403 TIMING: 517000 CPU: 1347.39, 0.00259923/step Wall: 1347.39, 0.00259923/step, 6.8468 hours remaining, 204.445312 MB of memory in use. ENERGY: 517000 593.3895 1799.2406 1738.3390 93.4144 -212181.2689 17915.7579 0.0000 0.0000 34469.9432 -155571.1842 298.9412 -190041.1274 -155481.0815 298.7602 -226.0376 -194.0498 562350.9663 2.6595 2.7011 PRESSURE: 518000 -11.4282 146.086 -20.355 146.086 -29.8133 -31.3675 -20.3548 -31.3666 101.257 GPRESSURE: 518000 -0.312897 124.123 -39.22 93.7287 7.76647 56.4528 34.8431 -55.2158 158.429 PRESSAVG: 518000 5.41795 -5.71204 -21.0963 -5.71204 -6.01808 -4.27988 -21.0963 -4.27986 21.2402 GPRESSAVG: 518000 5.41017 -6.00346 -20.464 -5.82603 -6.09512 -4.08603 -21.5632 -4.36476 21.4738 TIMING: 518000 CPU: 1349.99, 0.00259123/step Wall: 1349.99, 0.00259123/step, 6.825 hours remaining, 204.445312 MB of memory in use. ENERGY: 518000 615.5193 1821.2233 1728.2719 97.1940 -212495.0366 18287.7465 0.0000 0.0000 34544.1918 -155400.8898 299.5851 -189945.0816 -155304.1594 299.2985 20.0053 55.2942 559512.2954 6.8800 6.9296 PRESSURE: 519000 -180.72 -100.102 88.1756 -100.102 -171.205 36.6786 88.1761 36.6789 190.594 GPRESSURE: 519000 -142.628 -152.341 68.5448 -50.0143 -151.498 48.978 72.4163 8.39106 236.219 PRESSAVG: 519000 8.74365 9.56435 12.6351 9.56435 -10.5103 -8.94774 12.6351 -8.94769 14.6058 GPRESSAVG: 519000 8.86742 9.97861 11.7823 9.56873 -10.6261 -9.1842 13.041 -8.6935 14.7727 TIMING: 519000 CPU: 1352.57, 0.00258623/step Wall: 1352.57, 0.00258623/step, 6.81113 hours remaining, 204.445312 MB of memory in use. ENERGY: 519000 593.1236 1779.5609 1738.7316 91.1596 -211999.7534 18002.8672 0.0000 0.0000 34384.7781 -155409.5323 298.2026 -189794.3104 -155322.3924 299.4420 -53.7772 -19.3027 562024.7368 4.2797 4.3380 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 520000 WRITING COORDINATES TO RESTART FILE AT STEP 520000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 520000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 520000 -27.4599 -46.8119 40.2993 -46.8115 -44.3951 37.2671 40.2997 37.2685 19.8171 GPRESSURE: 520000 -32.7645 -105.47 128.187 2.87661 3.31958 45.7789 64.2076 95.5271 77.1767 PRESSAVG: 520000 -5.52727 17.136 6.0545 17.136 -12.2455 -16.4891 6.05445 -16.4891 18.0726 GPRESSAVG: 520000 -5.59539 16.9613 6.06513 17.2466 -11.9808 -17.038 5.89224 -16.1774 17.8076 TIMING: 520000 CPU: 1355.24, 0.0026692/step Wall: 1355.24, 0.0026692/step, 7.0289 hours remaining, 204.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 520000 578.1944 1772.9280 1738.9657 95.8670 -212400.4961 18198.4215 0.0000 0.0000 34126.4080 -155889.7115 295.9619 -190016.1195 -155792.8000 298.4777 -17.3460 15.9106 561489.8534 0.0999 0.0771 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 520000 LDB: ============= START OF LOAD BALANCING ============== 1359.18 LDB: ============== END OF LOAD BALANCING =============== 1359.18 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1359.18 LDB: ============= START OF LOAD BALANCING ============== 1359.44 LDB: Largest compute 5840 load 0.022344 is 18.7% of average load 0.119554 LDB: Average compute 0.001332 is 1.1% of average load 0.119554 LDB: TIME 1359.44 LOAD: AVG 0.119554 MAX 0.167714 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.266 MB LDB: TIME 1359.45 LOAD: AVG 0.119554 MAX 0.167714 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.469 MB LDB: TIME 1359.45 LOAD: AVG 0.119554 MAX 0.167714 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.469 MB LDB: ============== END OF LOAD BALANCING =============== 1359.45 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1359.45 PRESSURE: 521000 4.7051 -201.126 -70.4397 -201.127 129.574 28.396 -70.44 28.3961 -182.981 GPRESSURE: 521000 -29.0163 -210.868 -86.4373 -217.162 208.743 111.822 -92.8298 -10.4495 -122.888 PRESSAVG: 521000 -24.0666 -14.0762 -6.50949 -14.0762 13.4797 -1.07816 -6.50951 -1.07819 -0.340333 GPRESSAVG: 521000 -24.1582 -14.3626 -6.05131 -14.3461 13.4144 -0.862851 -6.79421 -1.35743 -0.138059 TIMING: 521000 CPU: 1357.85, 0.00261211/step Wall: 1357.85, 0.00261211/step, 6.87783 hours remaining, 207.339844 MB of memory in use. ENERGY: 521000 593.9241 1779.2989 1750.5823 114.7564 -212655.8795 18323.9618 0.0000 0.0000 34591.3141 -155502.0418 299.9938 -190093.3559 -155410.6316 297.8925 -16.2341 18.9464 560209.0341 -3.6424 -3.6273 PRESSURE: 522000 -184.132 -81.676 -160.977 -81.6763 -305.034 82.7949 -160.977 82.7945 -373.85 GPRESSURE: 522000 -135.682 -174.014 -108.087 -84.7437 -319.724 113.049 -179.022 53.928 -321.223 PRESSAVG: 522000 5.15378 -1.33362 3.42688 -1.33359 -5.48566 10.6982 3.42686 10.6982 14.4265 GPRESSAVG: 522000 5.08399 -1.37186 3.37189 -1.41915 -5.283 11.1156 3.40989 10.8186 14.2507 TIMING: 522000 CPU: 1360.44, 0.00258495/step Wall: 1360.44, 0.00258495/step, 6.80559 hours remaining, 207.484375 MB of memory in use. ENERGY: 522000 670.2692 1778.1558 1756.6563 102.0983 -212273.4558 17875.4760 0.0000 0.0000 34647.5741 -155443.2261 300.4817 -190090.8002 -155353.6613 299.2467 -287.6719 -258.8763 561223.2261 4.6982 4.6839 PRESSURE: 523000 49.5637 -62.4783 -26.3235 -62.4789 -77.0979 76.8796 -26.3246 76.879 -385.769 GPRESSURE: 523000 67.4672 45.9192 -24.3805 -133.382 -10.7877 88.6167 -17.5811 145.683 -368.044 PRESSAVG: 523000 18.8524 -16.2862 13.3154 -16.2863 7.34639 -25.8367 13.3154 -25.8367 -19.9231 GPRESSAVG: 523000 19.2206 -15.9715 13.2394 -16.0475 7.21864 -25.7991 13.5759 -26.0358 -19.8763 TIMING: 523000 CPU: 1363.03, 0.00258859/step Wall: 1363.03, 0.00258859/step, 6.81448 hours remaining, 207.484375 MB of memory in use. ENERGY: 523000 593.0670 1850.1089 1738.8088 99.5257 -212246.6036 18073.0303 0.0000 0.0000 34582.4333 -155309.6297 299.9168 -189892.0630 -155214.1837 299.0521 -137.7676 -103.7880 562816.8257 2.0919 2.1877 PRESSURE: 524000 -215.709 41.0749 -27.498 41.0748 -225.218 17.8492 -27.4983 17.85 76.3607 GPRESSURE: 524000 -174.493 8.83213 -4.61734 39.0636 -199.48 47.3652 -9.43244 -23.7265 107.055 PRESSAVG: 524000 33.2732 -8.07914 8.75907 -8.07914 -20.1848 3.27298 8.75905 3.27295 -5.94924 GPRESSAVG: 524000 33.1639 -8.16582 8.94578 -7.8809 -20.2514 3.10462 8.7655 3.37411 -5.8544 TIMING: 524000 CPU: 1365.61, 0.00258186/step Wall: 1365.61, 0.00258186/step, 6.79602 hours remaining, 207.484375 MB of memory in use. ENERGY: 524000 591.8372 1783.4372 1739.4458 96.0977 -212467.9271 18249.7175 0.0000 0.0000 34347.2236 -155660.1683 297.8769 -190007.3918 -155567.0406 298.7001 -121.5220 -88.9727 562267.9591 2.3797 2.3527 LDB: ============= START OF LOAD BALANCING ============== 1369.54 LDB: ============== END OF LOAD BALANCING =============== 1369.54 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1369.54 LDB: ============= START OF LOAD BALANCING ============== 1369.8 LDB: Largest compute 5840 load 0.023976 is 20.1% of average load 0.119517 LDB: Average compute 0.001332 is 1.1% of average load 0.119517 LDB: TIME 1369.8 LOAD: AVG 0.119517 MAX 0.166149 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.059 MB LDB: TIME 1369.8 LOAD: AVG 0.119517 MAX 0.166149 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.102 MB LDB: TIME 1369.8 LOAD: AVG 0.119517 MAX 0.166149 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.102 MB LDB: ============== END OF LOAD BALANCING =============== 1369.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1369.81 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 525000 WRITING COORDINATES TO RESTART FILE AT STEP 525000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 525000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 525000 58.976 -71.8553 -129.202 -71.8559 231.585 34.4774 -129.203 34.4786 156.577 GPRESSURE: 525000 119.451 -19.6096 -79.723 -155.879 232.7 32.8986 -106.777 2.9413 200.183 PRESSAVG: 525000 -26.0588 26.2589 -17.697 26.2589 3.22067 -9.32613 -17.697 -9.32611 17.1877 GPRESSAVG: 525000 -25.915 25.7927 -17.5193 25.9901 3.47549 -9.4758 -17.9022 -9.30931 16.9827 TIMING: 525000 CPU: 1368.22, 0.00261568/step Wall: 1368.22, 0.00261568/step, 6.88434 hours remaining, 205.414062 MB of memory in use. ENERGY: 525000 589.0101 1870.9707 1721.0363 105.4845 -212602.2451 18504.9517 0.0000 0.0000 34394.5506 -155416.2413 298.2874 -189810.7919 -155322.4917 298.5012 149.0459 184.1112 561858.2201 -1.8835 -1.8190 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 525000 PRESSURE: 526000 87.4519 -164.325 84.6275 -164.326 -157.828 45.0705 84.628 45.0705 -21.2961 GPRESSURE: 526000 129.787 -194.519 -9.1042 -141.247 -116.801 141.648 87.8771 16.0826 0.676835 PRESSAVG: 526000 -16.2942 -24.4828 4.46929 -24.4828 8.03295 -22.0907 4.46931 -22.0907 14.9601 GPRESSAVG: 526000 -16.3053 -24.0704 4.58769 -24.2721 8.02499 -22.1634 4.07941 -21.8595 14.8269 TIMING: 526000 CPU: 1370.81, 0.00258559/step Wall: 1370.81, 0.00258559/step, 6.8044 hours remaining, 205.414062 MB of memory in use. ENERGY: 526000 621.4347 1761.6340 1730.2227 98.2004 -212322.1838 18261.7337 0.0000 0.0000 34574.7497 -155274.2087 299.8502 -189848.9583 -155181.7074 299.3502 -30.5574 4.5543 562417.1804 2.2330 2.1822 PRESSURE: 527000 -137.75 202.544 -82.0003 202.545 -313.075 58.7183 -82.0002 58.7168 -141.311 GPRESSURE: 527000 -157.437 145.226 -110.139 285.404 -258.666 148.12 -37.7694 44.5949 -81.3066 PRESSAVG: 527000 44.7428 18.7128 -15.5667 18.7128 -17.0028 13.023 -15.5666 13.023 -9.11789 GPRESSAVG: 527000 44.5909 18.3932 -15.6245 18.6983 -17.1514 13.2594 -15.5741 12.7637 -8.94555 TIMING: 527000 CPU: 1373.39, 0.00258046/step Wall: 1373.39, 0.00258046/step, 6.79019 hours remaining, 205.414062 MB of memory in use. ENERGY: 527000 607.2534 1808.7613 1705.5690 90.4549 -212060.9216 17844.8480 0.0000 0.0000 34602.4976 -155401.5374 300.0908 -190004.0350 -155310.3987 299.3813 -197.3787 -165.8034 561950.6880 6.2074 6.1646 PRESSURE: 528000 110.867 -0.266641 19.0619 -0.266 -157.297 -67.2333 19.0605 -67.2329 -4.45199 GPRESSURE: 528000 135.234 19.6914 -68.5095 73.8128 -133.32 14.5915 -22.5113 -52.5212 52.8576 PRESSAVG: 528000 34.0757 -0.775076 -10.6256 -0.775058 -27.9282 8.54537 -10.6256 8.5454 0.937306 GPRESSAVG: 528000 34.0669 -0.390736 -10.7099 -1.0805 -28.1595 8.6458 -10.0017 8.72718 0.967032 TIMING: 528000 CPU: 1375.97, 0.00258327/step Wall: 1375.97, 0.00258327/step, 6.79688 hours remaining, 205.414062 MB of memory in use. ENERGY: 528000 605.3265 1811.4634 1721.4638 110.1775 -212376.6018 18249.5211 0.0000 0.0000 34525.0432 -155353.6065 299.4191 -189878.6496 -155260.9838 299.4286 -16.9609 18.2572 561248.4720 2.3616 2.2915 LDB: ============= START OF LOAD BALANCING ============== 1379.9 LDB: ============== END OF LOAD BALANCING =============== 1379.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1379.9 LDB: ============= START OF LOAD BALANCING ============== 1380.16 LDB: Largest compute 5840 load 0.024321 is 20.3% of average load 0.119583 LDB: Average compute 0.001333 is 1.1% of average load 0.119583 LDB: TIME 1380.17 LOAD: AVG 0.119583 MAX 0.166445 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.742 MB LDB: TIME 1380.17 LOAD: AVG 0.119583 MAX 0.166445 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.742 MB LDB: TIME 1380.17 LOAD: AVG 0.119583 MAX 0.166445 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.742 MB LDB: ============== END OF LOAD BALANCING =============== 1380.17 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1380.17 PRESSURE: 529000 53.5097 -104.57 21.4096 -104.57 9.72188 -88.5709 21.4104 -88.5704 25.7075 GPRESSURE: 529000 34.3873 -119.826 -60.1571 -94.5344 54.5767 -51.9418 -25.4754 -86.9481 95.0197 PRESSAVG: 529000 14.012 -13.638 31.1775 -13.638 -29.7217 -1.53632 31.1776 -1.53632 13.3222 GPRESSAVG: 529000 13.992 -13.4388 31.0607 -13.5978 -29.9513 -1.75547 30.4286 -1.41668 13.432 TIMING: 529000 CPU: 1378.57, 0.00259744/step Wall: 1378.57, 0.00259744/step, 6.83342 hours remaining, 207.792969 MB of memory in use. ENERGY: 529000 566.7853 1810.1398 1731.9300 99.9673 -212538.5383 18261.2845 0.0000 0.0000 34475.2167 -155593.2146 298.9870 -190068.4313 -155500.2892 298.9038 29.6463 61.3279 561476.0062 -0.7958 -0.8424 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 530000 WRITING COORDINATES TO RESTART FILE AT STEP 530000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 530000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 530000 -177.471 -112.909 90.1422 -112.91 -282.388 -26.8477 90.1414 -26.847 -165.631 GPRESSURE: 530000 -88.8717 -133.96 113.489 -135.339 -267.927 -52.2568 9.17116 -21.8563 -178.479 PRESSAVG: 530000 -6.87345 5.03881 9.14319 5.03878 -0.989 -23.1404 9.14319 -23.1405 6.48896 GPRESSAVG: 530000 -6.79879 4.41694 9.26672 4.72849 -0.77168 -23.7788 9.25567 -22.7654 6.23672 TIMING: 530000 CPU: 1381.17, 0.00259634/step Wall: 1381.17, 0.00259634/step, 6.82982 hours remaining, 207.863281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 530000 633.8170 1794.7222 1703.4819 99.8950 -212134.5320 17921.1693 0.0000 0.0000 34269.6757 -155711.7710 297.2044 -189981.4467 -155616.7990 298.3556 -208.4965 -178.4257 561589.2125 -0.4578 -0.4446 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 530000 PRESSURE: 531000 7.14866 -184.759 -11.0717 -184.76 209.956 143.075 -11.0717 143.075 71.0428 GPRESSURE: 531000 107.958 -164.619 44.07 -240.083 234.089 135.744 -68.1181 148.395 59.5462 PRESSAVG: 531000 22.2355 -1.84462 7.39824 -1.8446 -32.6299 -4.28809 7.39823 -4.28805 12.53 GPRESSAVG: 531000 22.2531 -1.78954 7.5485 -1.45192 -32.7487 -3.76594 6.95742 -4.68661 12.3361 TIMING: 531000 CPU: 1383.75, 0.00257923/step Wall: 1383.75, 0.00257923/step, 6.7841 hours remaining, 207.863281 MB of memory in use. ENERGY: 531000 586.6805 1793.2412 1713.8892 100.2348 -213172.7287 18680.6258 0.0000 0.0000 34305.7875 -155992.2698 297.5176 -190298.0573 -155900.5641 297.7214 96.0491 133.8644 561008.6564 0.7119 0.6135 PRESSURE: 532000 -265.769 183.731 34.3224 183.731 -412.192 22.5739 34.3234 22.5726 -255.252 GPRESSURE: 532000 -235.853 197.585 109.618 83.047 -376.486 103.493 -29.755 45.5484 -225.5 PRESSAVG: 532000 11.1271 -1.9281 7.09042 -1.9281 5.64982 -1.34636 7.09038 -1.34636 1.32924 GPRESSAVG: 532000 11.1409 -2.08762 6.77624 -2.01324 5.37926 -1.53512 7.61966 -1.03511 1.33927 TIMING: 532000 CPU: 1386.33, 0.00258042/step Wall: 1386.33, 0.00258042/step, 6.78652 hours remaining, 207.863281 MB of memory in use. ENERGY: 532000 610.6756 1778.2328 1719.9216 113.4663 -211688.8656 17864.7549 0.0000 0.0000 34014.1887 -155587.6258 294.9887 -189601.8144 -155491.2469 297.8393 -311.0713 -279.2798 563287.6530 6.0354 5.9532 LDB: ============= START OF LOAD BALANCING ============== 1390.26 LDB: ============== END OF LOAD BALANCING =============== 1390.26 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1390.26 LDB: ============= START OF LOAD BALANCING ============== 1390.52 LDB: Largest compute 5840 load 0.021667 is 18.1% of average load 0.119578 LDB: Average compute 0.001329 is 1.1% of average load 0.119578 LDB: TIME 1390.52 LOAD: AVG 0.119578 MAX 0.167277 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.699 MB LDB: TIME 1390.52 LOAD: AVG 0.119578 MAX 0.167277 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.699 MB LDB: TIME 1390.52 LOAD: AVG 0.119578 MAX 0.167277 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.699 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1390.52 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1390.53 PRESSURE: 533000 -168.534 93.1869 -194.022 93.1855 115.686 27.8668 -194.022 27.8685 -194.164 GPRESSURE: 533000 -134.879 61.7663 -184.067 125.554 142.054 99.5876 -168.553 21.0701 -154.943 PRESSAVG: 533000 27.2706 17.2785 12.5082 17.2785 24.936 48.3317 12.5083 48.3318 -51.5205 GPRESSAVG: 533000 27.1728 17.3316 12.7684 17.0794 25.1739 48.9321 12.4322 47.9051 -51.8057 TIMING: 533000 CPU: 1388.92, 0.00259736/step Wall: 1388.92, 0.00259736/step, 6.83034 hours remaining, 208.042969 MB of memory in use. ENERGY: 533000 609.4632 1803.3195 1701.3333 83.5881 -212696.9877 18278.3101 0.0000 0.0000 34655.3727 -155565.6008 300.5494 -190220.9735 -155473.8642 298.9161 -82.3372 -49.2560 561950.2022 0.2287 0.1803 PRESSURE: 534000 -71.456 168.031 41.7188 168.033 -15.3477 123.106 41.719 123.106 27.0679 GPRESSURE: 534000 -83.8003 205.183 96.2896 130.837 42.8603 51.7785 2.71953 101.648 67.0411 PRESSAVG: 534000 -26.9809 13.4687 -18.9828 13.4687 32.3032 28.5122 -18.9828 28.5122 -1.63391 GPRESSAVG: 534000 -27.0956 13.7528 -19.1608 13.4689 32.6886 27.8603 -19.111 28.6894 -1.68436 TIMING: 534000 CPU: 1391.5, 0.00257867/step Wall: 1391.5, 0.00257867/step, 6.78048 hours remaining, 208.113281 MB of memory in use. ENERGY: 534000 603.9717 1766.0711 1735.1194 109.6842 -212301.2640 18182.3371 0.0000 0.0000 34633.1602 -155270.9202 300.3567 -189904.0804 -155177.5094 299.0783 -19.9119 8.7004 562276.4286 1.2294 1.3029 PRESSURE: 535000 386.485 -15.4531 -31.1122 -15.4534 247.523 -157.11 -31.1126 -157.11 202.5 GPRESSURE: 535000 398.16 -93.7677 -31.5049 50.1502 294.436 -154.425 -84.8803 -189.039 252.303 PRESSAVG: 535000 -1.45032 20.798 -4.71285 20.798 -1.14821 -2.60639 -4.71283 -2.60636 1.23799 GPRESSAVG: 535000 -1.52653 20.6897 -4.1821 21.0296 -1.37044 -2.48439 -4.43538 -2.84285 1.5781 TIMING: 535000 CPU: 1394.09, 0.00258803/step Wall: 1394.09, 0.00258803/step, 6.80437 hours remaining, 208.113281 MB of memory in use. ENERGY: 535000 604.3448 1761.7717 1725.6568 114.2687 -212630.2837 18694.4957 0.0000 0.0000 34222.5727 -155507.1735 296.7959 -189729.7461 -155417.2739 299.6528 278.8358 314.9667 560722.9138 -0.4535 -0.4396 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 535000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 535000 WRITING COORDINATES TO RESTART FILE AT STEP 535000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 535000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 536000 100.684 -83.6791 -126.235 -83.6788 47.1199 18.4565 -126.235 18.4575 -106.102 GPRESSURE: 536000 112.565 -54.5703 -69.0547 -128.915 52.1517 -32.8704 -93.1971 32.1378 -28.6389 PRESSAVG: 536000 24.4865 15.1888 -42.706 15.1887 -37.4402 5.36686 -42.7059 5.36692 15.7304 GPRESSAVG: 536000 24.6065 15.31 -42.712 15.2935 -37.7338 5.60179 -42.6629 5.55336 15.9539 TIMING: 536000 CPU: 1396.78, 0.0026933/step Wall: 1396.78, 0.0026933/step, 7.08039 hours remaining, 208.113281 MB of memory in use. ENERGY: 536000 555.3683 1755.1815 1732.2992 105.7748 -212354.7936 18290.8307 0.0000 0.0000 34544.3900 -155370.9490 299.5869 -189915.3390 -155271.5775 298.9757 13.9009 45.3592 563412.4154 0.9256 0.9422 LDB: ============= START OF LOAD BALANCING ============== 1400.71 LDB: ============== END OF LOAD BALANCING =============== 1400.71 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1400.71 LDB: ============= START OF LOAD BALANCING ============== 1400.97 LDB: Largest compute 5840 load 0.023142 is 19.4% of average load 0.119535 LDB: Average compute 0.001332 is 1.1% of average load 0.119535 LDB: TIME 1400.98 LOAD: AVG 0.119535 MAX 0.16654 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.738 MB LDB: TIME 1400.98 LOAD: AVG 0.119535 MAX 0.16654 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.742 MB LDB: TIME 1400.98 LOAD: AVG 0.119535 MAX 0.16654 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.742 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1400.98 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1400.98 PRESSURE: 537000 274.374 -136.596 -43.2769 -136.595 261.222 -19.755 -43.2764 -19.7561 1.6279 GPRESSURE: 537000 298.52 -125.105 -22.4304 -120.305 297.05 -47.5147 -51.2423 -45.9652 46.1164 PRESSAVG: 537000 -39.3927 26.4508 3.72738 26.4507 23.5927 -15.7372 3.72736 -15.7372 10.588 GPRESSAVG: 537000 -39.5757 26.3454 3.64972 26.354 23.7901 -15.86 3.65309 -15.8992 10.5081 TIMING: 537000 CPU: 1399.38, 0.00259244/step Wall: 1399.38, 0.00259244/step, 6.81453 hours remaining, 205.277344 MB of memory in use. ENERGY: 537000 614.5863 1787.2244 1712.4989 103.8307 -213243.4158 18700.8751 0.0000 0.0000 34684.4762 -155639.9241 300.8018 -190324.4003 -155549.7978 298.5362 179.0746 213.8951 559569.5968 -1.7373 -1.7591 PRESSURE: 538000 39.045 -119.851 -94.1972 -119.853 18.0442 74.2111 -94.1977 74.2118 -104.683 GPRESSURE: 538000 47.5119 -110.991 -112.978 -103.88 79.2613 117.412 -93.8363 55.7649 -65.5129 PRESSAVG: 538000 28.7327 -15.12 -3.57517 -15.12 14.4067 -0.925804 -3.57515 -0.92581 -24.4224 GPRESSAVG: 538000 28.6206 -14.909 -3.73691 -14.8882 14.2438 -0.703334 -3.26275 -0.833238 -24.1777 TIMING: 538000 CPU: 1401.96, 0.00258708/step Wall: 1401.96, 0.00258708/step, 6.7997 hours remaining, 205.480469 MB of memory in use. ENERGY: 538000 581.0671 1807.2453 1704.8177 103.6627 -212505.0967 18185.8792 0.0000 0.0000 34589.6071 -155532.8177 299.9790 -190122.4247 -155437.1383 298.5223 -15.8645 20.4201 560593.2263 6.2390 6.2289 PRESSURE: 539000 -97.392 -73.8954 -16.4824 -73.8962 14.218 -191.59 -16.4827 -191.591 -36.4038 GPRESSURE: 539000 -48.608 19.3822 -54.0846 -142.206 3.49166 -202.235 46.7402 -144.863 33.9629 PRESSAVG: 539000 -19.3235 -1.9249 3.27223 -1.92489 -9.8388 0.894283 3.27226 0.894315 18.8357 GPRESSAVG: 539000 -18.9842 -2.03338 3.79065 -1.98396 -10.0331 0.479339 2.91069 1.02458 18.632 TIMING: 539000 CPU: 1404.56, 0.00259136/step Wall: 1404.56, 0.00259136/step, 6.81024 hours remaining, 205.480469 MB of memory in use. ENERGY: 539000 602.9750 1797.2046 1746.4866 107.2792 -212101.9311 18204.9222 0.0000 0.0000 34446.2877 -155196.7757 298.7361 -189643.0635 -155107.4450 298.9850 -39.8593 -3.7178 562228.9197 -3.4422 -3.4618 PRESSURE: 540000 -52.2455 -100.075 -121.265 -100.076 -125.003 -28.8385 -121.264 -28.839 -31.3006 GPRESSURE: 540000 21.6461 -111.674 -89.3165 -173.905 -64.4189 -99.4537 -117.14 -19.3323 -60.9655 PRESSAVG: 540000 13.3028 17.58 -6.22841 17.58 -23.9779 14.4936 -6.22842 14.4936 -11.9116 GPRESSAVG: 540000 13.2215 17.6106 -6.47148 17.3815 -23.6621 15.1152 -5.92507 13.8644 -12.0267 TIMING: 540000 CPU: 1407.14, 0.0025827/step Wall: 1407.14, 0.0025827/step, 6.78675 hours remaining, 205.480469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 540000 606.1305 1829.4265 1720.8963 108.0379 -211993.7666 18000.5886 0.0000 0.0000 34636.9292 -155091.7576 300.3894 -189728.6868 -154997.9511 300.0077 -69.5162 -34.5795 561347.3665 -7.5289 -7.4891 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 540000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 540000 WRITING COORDINATES TO RESTART FILE AT STEP 540000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 540000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 1411.08 LDB: ============== END OF LOAD BALANCING =============== 1411.08 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1411.08 LDB: ============= START OF LOAD BALANCING ============== 1411.34 LDB: Largest compute 5840 load 0.022925 is 19.2% of average load 0.119556 LDB: Average compute 0.001328 is 1.1% of average load 0.119556 LDB: TIME 1411.35 LOAD: AVG 0.119556 MAX 0.163211 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.055 MB LDB: TIME 1411.35 LOAD: AVG 0.119556 MAX 0.163211 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.133 MB LDB: TIME 1411.35 LOAD: AVG 0.119556 MAX 0.163211 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.133 MB LDB: ============== END OF LOAD BALANCING =============== 1411.35 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1411.35 PRESSURE: 541000 -360.125 49.903 -20.5757 49.9046 237.932 -203.331 -20.5757 -203.332 107.697 GPRESSURE: 541000 -334.662 -55.7947 -87.9124 89.7393 263.017 -205.9 35.4401 -189.419 163.4 PRESSAVG: 541000 16.2287 14.103 -41.0556 14.1031 -2.14423 -17.7477 -41.0556 -17.7477 0.304668 GPRESSAVG: 541000 16.3288 14.0551 -40.4082 14.2498 -2.14643 -18.2081 -41.5273 -17.4794 0.422244 TIMING: 541000 CPU: 1409.75, 0.00261224/step Wall: 1409.75, 0.00261224/step, 6.86365 hours remaining, 206.437500 MB of memory in use. ENERGY: 541000 640.2207 1804.6041 1740.3226 104.5585 -212536.0226 18532.2688 0.0000 0.0000 34107.4545 -155606.5935 295.7975 -189714.0479 -155517.8275 299.0112 -4.8323 30.5848 561780.0672 4.7964 4.8682 PRESSURE: 542000 -123.326 49.5646 -18.6492 49.5646 66.4552 -3.29403 -18.6492 -3.293 -95.8503 GPRESSURE: 542000 -99.5021 152.779 -131.192 51.7189 135.644 55.542 30.9567 -14.4814 -93.9273 PRESSAVG: 542000 12.0741 16.6054 8.54206 16.6054 12.2277 7.77081 8.54205 7.77078 5.24073 GPRESSAVG: 542000 11.9642 16.9199 8.17517 16.0937 12.2829 7.64634 9.07698 7.57715 5.48769 TIMING: 542000 CPU: 1412.34, 0.00258929/step Wall: 1412.34, 0.00258929/step, 6.80264 hours remaining, 206.437500 MB of memory in use. ENERGY: 542000 641.6754 1830.3243 1713.4711 103.7334 -212117.2213 18166.1607 0.0000 0.0000 34338.8975 -155322.9591 297.8047 -189661.8565 -155232.3796 298.3701 -50.9068 -19.2617 561775.3817 9.8475 9.9116 PRESSURE: 543000 -34.5515 134.035 -65.2605 134.034 -94.3356 95.4791 -65.2605 95.4808 -200.391 GPRESSURE: 543000 -14.8346 168.237 14.5668 143.59 -29.507 32.9555 -91.7657 77.2844 -188.85 PRESSAVG: 543000 31.2172 -15.0749 -14.4235 -15.0749 5.482 6.30684 -14.4236 6.30685 -19.4454 GPRESSAVG: 543000 31.4109 -15.2569 -14.2904 -14.7357 5.57566 6.36346 -14.3618 6.34329 -19.7548 TIMING: 543000 CPU: 1414.92, 0.00258495/step Wall: 1414.92, 0.00258495/step, 6.79052 hours remaining, 206.519531 MB of memory in use. ENERGY: 543000 604.7075 1747.8015 1765.2292 94.8949 -211928.7581 17936.8455 0.0000 0.0000 34311.8281 -155467.4513 297.5700 -189779.2794 -155374.3081 299.4839 -109.7592 -77.7305 562203.1861 5.7513 5.7439 PRESSURE: 544000 23.7087 -195.41 -46.9636 -195.41 -103.779 40.9255 -46.964 40.9271 -62.9454 GPRESSURE: 544000 97.4112 -138.043 -140.522 -178.359 -133.513 65.685 9.22026 62.7607 -11.5925 PRESSAVG: 544000 30.0635 -16.2241 -23.3825 -16.2242 -23.9258 -1.64213 -23.3825 -1.64218 -18.6504 GPRESSAVG: 544000 29.875 -15.9855 -23.5861 -16.5493 -23.9835 -1.71952 -23.5844 -1.72682 -18.2695 TIMING: 544000 CPU: 1417.51, 0.00258773/step Wall: 1417.51, 0.00258773/step, 6.79712 hours remaining, 206.519531 MB of memory in use. ENERGY: 544000 610.7073 1841.7356 1712.3545 93.0498 -212548.4340 18266.5165 0.0000 0.0000 34347.8386 -155676.2316 297.8823 -190024.0702 -155580.5448 298.9744 -47.6718 -15.8981 562061.7519 -4.1709 -4.1260 LDB: ============= START OF LOAD BALANCING ============== 1421.44 LDB: ============== END OF LOAD BALANCING =============== 1421.44 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1421.45 LDB: ============= START OF LOAD BALANCING ============== 1421.7 LDB: Largest compute 5840 load 0.023664 is 19.8% of average load 0.119546 LDB: Average compute 0.001330 is 1.1% of average load 0.119546 LDB: TIME 1421.71 LOAD: AVG 0.119546 MAX 0.167376 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.812 MB LDB: TIME 1421.71 LOAD: AVG 0.119546 MAX 0.167376 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.812 MB LDB: TIME 1421.71 LOAD: AVG 0.119546 MAX 0.167376 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.812 MB LDB: ============== END OF LOAD BALANCING =============== 1421.71 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1421.71 PRESSURE: 545000 47.4434 -105.65 -70.0716 -105.65 243.058 -23.9282 -70.0705 -23.9291 301.606 GPRESSURE: 545000 116.575 -77.0451 -70.8254 -37.6408 256.009 -40.4735 -98.4552 -20.6819 310.915 PRESSAVG: 545000 -18.5263 -20.6446 -5.42839 -20.6446 25.0365 27.4639 -5.42841 27.4639 1.84636 GPRESSAVG: 545000 -18.2847 -20.909 -5.35152 -20.5998 25.0698 28.2728 -5.37787 27.0679 1.56011 TIMING: 545000 CPU: 1420.12, 0.00260437/step Wall: 1420.12, 0.00260437/step, 6.84009 hours remaining, 207.082031 MB of memory in use. ENERGY: 545000 574.2989 1880.9570 1751.2166 94.1046 -212609.7622 18381.6095 0.0000 0.0000 34381.1566 -155546.4191 298.1712 -189927.5756 -155459.7249 298.3775 197.3692 227.8328 559091.2787 2.7855 2.7817 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 545000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 545000 WRITING COORDINATES TO RESTART FILE AT STEP 545000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 545000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 546000 -28.7688 -115.912 -23.4326 -115.913 -21.9609 -42.3053 -23.4319 -42.3048 17.2803 GPRESSURE: 546000 45.0164 -68.3369 31.0191 -132.662 -21.4088 -37.0297 75.9218 -1.7967 57.7438 PRESSAVG: 546000 -11.2523 -1.72226 -16.1311 -1.72221 9.5078 -14.6872 -16.1311 -14.6872 -11.9565 GPRESSAVG: 546000 -11.5643 -1.58465 -16.2729 -1.84833 9.68132 -15.4861 -16.0121 -14.0651 -11.8706 TIMING: 546000 CPU: 1422.72, 0.00260189/step Wall: 1422.72, 0.00260189/step, 6.83286 hours remaining, 207.496094 MB of memory in use. ENERGY: 546000 587.9616 1769.5719 1705.1526 111.0675 -212520.5780 18191.6034 0.0000 0.0000 34579.6362 -155575.5848 299.8925 -190155.2210 -155482.3994 299.5357 -11.1498 27.1171 561962.2075 -4.5670 -4.5845 PRESSURE: 547000 -202.422 94.5336 53.3182 94.5338 16.9285 75.6118 53.3167 75.6124 -102.721 GPRESSURE: 547000 -224.357 145.781 60.51 66.2298 69.1113 204.186 149.057 16.7885 -36.7335 PRESSAVG: 547000 4.50327 -25.1199 -0.295253 -25.1199 -29.8567 -28.2968 -0.295202 -28.2968 41.4312 GPRESSAVG: 547000 4.54642 -25.1762 0.281515 -25.0692 -29.9598 -28.0236 -0.578159 -28.9179 41.5839 TIMING: 547000 CPU: 1425.3, 0.00257994/step Wall: 1425.3, 0.00257994/step, 6.7745 hours remaining, 207.496094 MB of memory in use. ENERGY: 547000 629.5425 1795.2659 1731.8081 88.9329 -212237.1282 18291.1848 0.0000 0.0000 34245.5988 -155454.7953 296.9956 -189700.3940 -155359.4545 299.1877 -96.0716 -63.9932 562706.5735 5.3593 5.3902 PRESSURE: 548000 -186.244 -23.692 58.9449 -23.6936 -113.1 -70.4333 58.9461 -70.4324 -70.1416 GPRESSURE: 548000 -126.207 -16.3039 130.485 -80.6388 -110.509 -48.2757 72.7894 -132.683 -22.2727 PRESSAVG: 548000 0.560776 -10.3972 1.98688 -10.3972 -2.49186 -2.65041 1.98687 -2.65041 31.0268 GPRESSAVG: 548000 0.911877 -9.96765 1.74207 -10.9255 -2.62136 -2.82999 2.07376 -2.15431 30.8696 TIMING: 548000 CPU: 1427.89, 0.00258805/step Wall: 1427.89, 0.00258805/step, 6.79506 hours remaining, 207.496094 MB of memory in use. ENERGY: 548000 637.7533 1747.1204 1716.7172 100.6978 -211940.2746 18049.5226 0.0000 0.0000 34373.1871 -155315.2764 298.1021 -189688.4634 -155221.9014 299.6449 -123.1618 -86.3298 562306.2692 9.6986 9.7201 LDB: ============= START OF LOAD BALANCING ============== 1431.82 LDB: ============== END OF LOAD BALANCING =============== 1431.82 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1431.82 LDB: ============= START OF LOAD BALANCING ============== 1432.07 LDB: Largest compute 5840 load 0.023343 is 19.5% of average load 0.119669 LDB: Average compute 0.001327 is 1.1% of average load 0.119669 LDB: TIME 1432.08 LOAD: AVG 0.119669 MAX 0.165661 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.32 MB LDB: TIME 1432.08 LOAD: AVG 0.119669 MAX 0.165661 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.32 MB LDB: TIME 1432.08 LOAD: AVG 0.119669 MAX 0.165661 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.32 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1432.08 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1432.08 PRESSURE: 549000 4.48357 10.7885 -34.1442 10.7882 9.65252 -60.6745 -34.1438 -60.6768 82.7795 GPRESSURE: 549000 -13.1979 -23.3754 -11.8772 71.7612 98.2066 -96.4747 -17.706 -46.7004 113.606 PRESSAVG: 549000 37.3148 -13.691 -12.5257 -13.691 -23.1954 3.95215 -12.5257 3.95217 -9.97376 GPRESSAVG: 549000 37.1673 -14.0401 -12.9379 -12.7367 -23.1393 4.18728 -12.2689 3.58339 -10.0778 TIMING: 549000 CPU: 1430.48, 0.00259512/step Wall: 1430.48, 0.00259512/step, 6.81291 hours remaining, 206.308594 MB of memory in use. ENERGY: 549000 616.4926 1805.5049 1728.7938 98.7814 -212344.7698 18277.6199 0.0000 0.0000 34720.5116 -155097.0656 301.1143 -189817.5773 -155007.3802 299.9492 32.3052 66.2048 562944.6345 1.3819 1.3167 PRESSURE: 550000 123.186 165.681 112.464 165.679 100.805 -72.554 112.464 -72.5531 -210.083 GPRESSURE: 550000 134.717 205.977 84.1557 112.014 147.675 -139.599 88.9701 34.3385 -183.452 PRESSAVG: 550000 -29.6823 3.23663 -12.6807 3.23666 16.5461 -9.25485 -12.6807 -9.25486 13.5781 GPRESSAVG: 550000 -29.7019 3.49899 -12.4561 2.75222 16.5131 -10.0228 -13.3887 -8.92937 13.7706 TIMING: 550000 CPU: 1433.06, 0.00258279/step Wall: 1433.06, 0.00258279/step, 6.77982 hours remaining, 206.386719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 550000 596.4770 1840.8552 1758.1658 116.5901 -212240.7205 18397.6354 0.0000 0.0000 34481.0524 -155049.9446 299.0376 -189530.9970 -154954.8626 299.9024 4.6359 32.9801 564082.3194 0.1473 0.1939 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 550000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 550000 WRITING COORDINATES TO RESTART FILE AT STEP 550000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 550000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 551000 102.049 -270.71 124.14 -270.71 -138.49 -63.3803 124.139 -63.3804 163.64 GPRESSURE: 551000 150.661 -265.972 135.521 -283.72 -86.2201 -141.557 43.6208 -12.191 154.35 PRESSAVG: 551000 13.5587 -6.91769 -18.7866 -6.91766 -8.7004 -14.0003 -18.7866 -14.0003 -15.6435 GPRESSAVG: 551000 13.5378 -7.53506 -18.6816 -6.54815 -8.42886 -13.5923 -18.7322 -14.19 -15.6302 TIMING: 551000 CPU: 1435.75, 0.00268451/step Wall: 1435.75, 0.00268451/step, 7.04609 hours remaining, 206.386719 MB of memory in use. ENERGY: 551000 619.1068 1740.1095 1751.7019 104.5394 -212257.6268 18391.3365 0.0000 0.0000 34395.4338 -155255.3988 298.2950 -189650.8326 -155160.0834 298.9549 42.3997 72.9302 562024.2676 -3.5951 -3.5071 PRESSURE: 552000 -57.0782 -148.808 -42.6673 -148.81 130.141 136.467 -42.6679 136.467 -206.459 GPRESSURE: 552000 -58.0338 -72.1201 -59.9317 -183.504 154.755 132.906 -73.358 103.151 -119.748 PRESSAVG: 552000 -35.7907 -1.91878 8.24252 -1.91877 25.399 -9.91987 8.24253 -9.91982 22.3405 GPRESSAVG: 552000 -35.8331 -1.62596 8.48793 -2.15124 25.2362 -9.97792 8.35026 -9.46214 22.3698 TIMING: 552000 CPU: 1438.33, 0.00258301/step Wall: 1438.33, 0.00258301/step, 6.77895 hours remaining, 206.386719 MB of memory in use. ENERGY: 552000 632.5717 1722.3052 1735.1626 96.3861 -212403.0355 18235.8610 0.0000 0.0000 34501.8590 -155478.8898 299.2180 -189980.7488 -155386.1178 299.3619 -44.4653 -7.6758 561536.8023 3.9829 3.9243 LDB: ============= START OF LOAD BALANCING ============== 1442.26 LDB: ============== END OF LOAD BALANCING =============== 1442.26 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1442.26 LDB: ============= START OF LOAD BALANCING ============== 1442.52 LDB: Largest compute 5840 load 0.023791 is 19.9% of average load 0.119552 LDB: Average compute 0.001337 is 1.1% of average load 0.119552 LDB: TIME 1442.52 LOAD: AVG 0.119552 MAX 0.16572 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.664 MB LDB: TIME 1442.52 LOAD: AVG 0.119552 MAX 0.16572 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.742 MB LDB: TIME 1442.52 LOAD: AVG 0.119552 MAX 0.16572 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.742 MB LDB: ============== END OF LOAD BALANCING =============== 1442.53 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1442.53 PRESSURE: 553000 -79.5678 -18.0702 -73.1796 -18.0706 65.3858 60.9663 -73.1785 60.9681 -232.21 GPRESSURE: 553000 -53.5964 -14.7013 -45.6397 -23.9831 107.496 15.1266 -17.513 57.5476 -205.747 PRESSAVG: 553000 -17.2538 -18.7189 21.0159 -18.7189 -1.34133 10.8368 21.0159 10.8368 22.2938 GPRESSAVG: 553000 -17.1764 -18.7079 20.7374 -18.9251 -1.28873 10.6981 20.4081 10.526 22.0629 TIMING: 553000 CPU: 1440.93, 0.00260023/step Wall: 1440.93, 0.00260023/step, 6.82343 hours remaining, 206.632812 MB of memory in use. ENERGY: 553000 558.1224 1768.9885 1732.7227 96.3331 -212346.0993 18330.5567 0.0000 0.0000 34218.5029 -155640.8730 296.7606 -189859.3760 -155547.5209 298.5795 -82.1308 -50.6158 562624.7176 1.2329 1.1993 PRESSURE: 554000 41.691 -14.2924 -58.4678 -14.2937 238.49 -105.19 -58.4681 -105.19 162.721 GPRESSURE: 554000 25.3571 59.9345 -19.3258 -50.5762 318.698 -69.6615 4.97854 -132.331 198.853 PRESSAVG: 554000 -58.9419 1.76155 -24.9833 1.76151 29.0084 12.1341 -24.9833 12.1341 34.2982 GPRESSAVG: 554000 -59.1698 2.14963 -25.2632 1.77705 29.1398 12.0772 -24.5085 12.167 34.5017 TIMING: 554000 CPU: 1443.52, 0.00258371/step Wall: 1443.52, 0.00258371/step, 6.77938 hours remaining, 206.835938 MB of memory in use. ENERGY: 554000 578.6900 1796.7706 1765.8156 98.0644 -212486.8946 18440.4875 0.0000 0.0000 34638.2967 -155168.7699 300.4013 -189807.0666 -155077.0110 298.8509 147.6340 180.9694 560540.7400 1.4549 1.4906 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 555000 WRITING COORDINATES TO RESTART FILE AT STEP 555000 FINISHED WRITING RESTART COORDINATES PRESSURE: 555000 135.312 -134.841 -51.7888 -134.842 269.592 248.762 -51.7887 248.764 5.80106 GPRESSURE: 555000 134.258 -115.819 -6.06709 -58.4409 290.9 257.486 -115.522 245.645 80.6514 PRESSAVG: 555000 9.58414 -3.3025 6.91998 -3.3025 -0.0369064 37.3452 6.91998 37.3452 -1.65714 GPRESSAVG: 555000 9.48605 -3.51478 6.81897 -3.02056 -0.0488095 37.3648 6.88812 37.8202 -1.59632 TIMING: 555000 CPU: 1446.1, 0.00258693/step Wall: 1446.1, 0.00258693/step, 6.78709 hours remaining, 206.835938 MB of memory in use. ENERGY: 555000 559.7539 1825.3603 1745.3942 93.8944 -212526.1947 18447.6710 0.0000 0.0000 34686.7202 -155167.4007 300.8212 -189854.1210 -155078.0563 300.0736 136.9019 168.6031 561753.9864 2.6300 2.6136 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 555000 WRITING VELOCITIES TO RESTART FILE AT STEP 555000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 556000 83.3088 -75.4836 147.712 -75.4831 -108.342 -42.1514 147.713 -42.1516 -104.961 GPRESSURE: 556000 124.373 -76.7212 224.609 -90.4637 -132.745 -44.8912 137.619 -24.1349 -17.599 PRESSAVG: 556000 -40.5399 13.0059 5.5632 13.0058 17.8753 2.92611 5.56322 2.92615 29.3964 GPRESSAVG: 556000 -40.4569 12.6944 5.54042 13.0695 17.7298 3.45059 5.29977 2.01306 29.451 TIMING: 556000 CPU: 1448.7, 0.00259214/step Wall: 1448.7, 0.00259214/step, 6.80005 hours remaining, 206.835938 MB of memory in use. ENERGY: 556000 590.2296 1884.5912 1717.1087 101.6657 -212065.4831 18163.9610 0.0000 0.0000 34561.4754 -155046.4514 299.7350 -189607.9269 -154959.8840 300.0231 -43.3313 -8.6570 563199.9730 2.2439 2.2413 LDB: ============= START OF LOAD BALANCING ============== 1452.62 LDB: ============== END OF LOAD BALANCING =============== 1452.62 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1452.63 LDB: ============= START OF LOAD BALANCING ============== 1452.89 LDB: Largest compute 5841 load 0.021939 is 18.4% of average load 0.119546 LDB: Average compute 0.001334 is 1.1% of average load 0.119546 LDB: TIME 1452.89 LOAD: AVG 0.119546 MAX 0.166259 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.328 MB LDB: TIME 1452.89 LOAD: AVG 0.119546 MAX 0.166259 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.348 MB LDB: TIME 1452.89 LOAD: AVG 0.119546 MAX 0.166259 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.348 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1452.89 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1452.9 PRESSURE: 557000 -11.5308 -18.8159 -167.848 -18.8157 -210.619 56.3684 -167.848 56.3692 164.095 GPRESSURE: 557000 13.5258 35.1239 -176.901 37.2024 -162.62 107.215 -148.767 58.6749 204.355 PRESSAVG: 557000 -28.8004 -14.9957 -3.05174 -14.9957 -1.01388 15.0756 -3.05174 15.0756 24.473 GPRESSAVG: 557000 -28.8628 -14.6911 -3.47853 -15.2287 -0.874276 14.6343 -2.79821 15.6384 24.4611 TIMING: 557000 CPU: 1451.3, 0.00260018/step Wall: 1451.3, 0.00260018/step, 6.82042 hours remaining, 206.109375 MB of memory in use. ENERGY: 557000 608.3867 1772.5726 1759.6377 112.2387 -212179.4369 18164.2073 0.0000 0.0000 34556.8068 -155205.5871 299.6945 -189762.3939 -155099.2171 300.1216 -19.3516 18.4204 560757.3167 -1.7805 -1.7586 PRESSURE: 558000 -10.3596 171.09 -46.0001 171.091 303.067 66.6498 -45.9988 66.6498 123.746 GPRESSURE: 558000 26.2162 105.666 -39.2878 139.909 336.929 87.0247 -83.4119 123.384 154.82 PRESSAVG: 558000 -18.3067 -17.0486 15.9173 -17.0486 6.2393 -7.14968 15.9173 -7.14967 2.16097 GPRESSAVG: 558000 -18.103 -16.767 16.4183 -17.3569 5.79156 -6.50172 15.6614 -7.62705 2.08722 TIMING: 558000 CPU: 1453.88, 0.00258459/step Wall: 1453.88, 0.00258459/step, 6.77881 hours remaining, 206.250000 MB of memory in use. ENERGY: 558000 592.3479 1794.4264 1736.3130 87.1279 -212628.0188 18406.4004 0.0000 0.0000 34813.7311 -155197.6720 301.9227 -190011.4031 -155106.7613 299.5016 138.8178 172.6551 562068.2617 -3.3021 -3.4081 PRESSURE: 559000 274.6 -30.1872 -4.2066 -30.1875 -142.079 42.0715 -4.20636 42.0712 -77.7216 GPRESSURE: 559000 258.837 50.6498 30.1407 -70.4287 -58.1442 86.1575 -14.4927 11.5028 -60.7496 PRESSAVG: 559000 9.53897 4.10105 23.6077 4.10105 -6.88813 29.4494 23.6077 29.4495 8.08163 GPRESSAVG: 559000 9.03372 3.85442 23.311 4.22236 -6.66043 29.1352 23.5712 30.1311 8.15767 TIMING: 559000 CPU: 1456.46, 0.00257526/step Wall: 1456.46, 0.00257526/step, 6.75363 hours remaining, 206.250000 MB of memory in use. ENERGY: 559000 589.4955 1877.5015 1733.7064 99.7332 -212405.1892 18375.2446 0.0000 0.0000 34439.7400 -155289.7680 298.6793 -189729.5079 -155203.8078 299.1930 18.2667 46.6476 562081.7780 3.5775 3.5103 PRESSURE: 560000 77.2813 -56.4872 -52.3975 -56.4875 381.241 36.8642 -52.3981 36.8647 242.49 GPRESSURE: 560000 129.196 -1.05199 -32.8158 -121.763 360.003 19.1683 -21.262 3.92814 311.321 PRESSAVG: 560000 1.91058 4.41712 10.5294 4.41715 1.57776 0.0762041 10.5295 0.0762598 2.98274 GPRESSAVG: 560000 2.04116 4.11593 10.5971 4.60391 1.27629 0.00938108 10.6516 0.0272814 2.83056 TIMING: 560000 CPU: 1459.03, 0.00257746/step Wall: 1459.03, 0.00257746/step, 6.75867 hours remaining, 206.250000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 560000 587.6195 1751.6760 1738.2470 109.3095 -212464.0767 18713.4849 0.0000 0.0000 34311.0912 -155252.6486 297.5636 -189563.7399 -155154.5898 299.1178 233.6706 266.8398 564451.1183 2.1570 2.0493 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 560000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 560000 WRITING COORDINATES TO RESTART FILE AT STEP 560000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 560000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 1462.98 LDB: ============== END OF LOAD BALANCING =============== 1462.98 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1462.98 LDB: ============= START OF LOAD BALANCING ============== 1463.24 LDB: Largest compute 5840 load 0.024068 is 20.1% of average load 0.119544 LDB: Average compute 0.001334 is 1.1% of average load 0.119544 LDB: TIME 1463.24 LOAD: AVG 0.119544 MAX 0.167879 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.738 MB LDB: TIME 1463.24 LOAD: AVG 0.119544 MAX 0.167879 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.738 MB LDB: TIME 1463.24 LOAD: AVG 0.119544 MAX 0.167879 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.738 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1463.25 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1463.25 PRESSURE: 561000 -125.088 -57.2684 146.733 -57.2688 -131.85 -35.5327 146.733 -35.5327 69.8641 GPRESSURE: 561000 -74.3343 -29.7771 179.729 -95.1767 -54.6248 -120.731 160.127 -4.33537 36.8651 PRESSAVG: 561000 -4.79781 -11.4002 -0.0418685 -11.4001 13.433 -17.2838 -0.0418896 -17.2839 5.41073 GPRESSAVG: 561000 -4.8146 -11.1288 -0.263701 -10.9928 13.7022 -17.6891 0.12886 -17.1037 5.08764 TIMING: 561000 CPU: 1461.65, 0.00261424/step Wall: 1461.65, 0.00261424/step, 6.8544 hours remaining, 204.457031 MB of memory in use. ENERGY: 561000 618.8175 1802.4874 1729.8649 115.1124 -212655.2496 18422.2773 0.0000 0.0000 34757.2710 -155209.4191 301.4331 -189966.6901 -155114.7669 299.7529 -62.3580 -30.6980 563006.0470 4.6820 4.6584 PRESSURE: 562000 16.1178 -91.2889 23.043 -91.2889 141.353 172.966 23.0436 172.966 21.3437 GPRESSURE: 562000 66.6011 -155.959 17.0964 -82.7323 115.996 153.508 7.25951 199.128 106.188 PRESSAVG: 562000 15.5157 19.0952 -3.68415 19.0952 0.353138 39.3306 -3.68414 39.3306 -11.311 GPRESSAVG: 562000 15.7031 19.5226 -3.3646 18.9139 0.44327 39.4673 -3.43198 38.8822 -11.465 TIMING: 562000 CPU: 1464.23, 0.00257976/step Wall: 1464.23, 0.00257976/step, 6.76327 hours remaining, 204.457031 MB of memory in use. ENERGY: 562000 611.7695 1840.0727 1736.2136 119.7878 -213016.1965 18660.2615 0.0000 0.0000 34501.5534 -155546.5380 299.2154 -190048.0914 -155460.1448 298.9315 59.6047 96.2618 562773.4450 1.5193 1.5605 PRESSURE: 563000 89.029 62.3312 87.8923 62.3307 14.2095 12.4548 87.892 12.4538 60.1209 GPRESSURE: 563000 106.888 106.469 64.4989 180.911 98.5922 34.0932 58.9708 -22.0112 33.7958 PRESSAVG: 563000 -10.665 -5.18075 4.22657 -5.18077 -0.0541796 7.47308 4.22657 7.47311 -9.69357 GPRESSAVG: 563000 -10.805 -5.44326 4.22178 -4.83923 0.0454828 7.30976 4.11925 7.7825 -9.6314 TIMING: 563000 CPU: 1466.8, 0.00257608/step Wall: 1466.8, 0.00257608/step, 6.75291 hours remaining, 204.457031 MB of memory in use. ENERGY: 563000 590.9809 1766.9216 1729.2558 102.0031 -212395.1616 18393.3613 0.0000 0.0000 34294.6889 -155517.9500 297.4213 -189812.6389 -155424.7650 298.2788 54.4532 79.7587 564081.5343 -6.8042 -6.7970 PRESSURE: 564000 146.037 96.2237 -131.965 96.2245 9.73095 -0.0981608 -131.966 -0.0985916 304.421 GPRESSURE: 564000 224.126 12.1145 -48.7772 128.356 56.6644 93.5994 -63.948 -20.9947 283.525 PRESSAVG: 564000 5.61948 -5.92015 32.4154 -5.9201 28.1561 11.142 32.4154 11.1419 -12.6089 GPRESSAVG: 564000 5.32846 -5.85095 32.6626 -6.04308 28.1523 11.1476 32.2868 11.0811 -12.5629 TIMING: 564000 CPU: 1469.38, 0.0025797/step Wall: 1469.38, 0.0025797/step, 6.76169 hours remaining, 204.457031 MB of memory in use. ENERGY: 564000 592.7226 1767.3232 1728.8942 97.3777 -212248.8709 18343.3680 0.0000 0.0000 34152.0678 -155567.1175 296.1844 -189719.1852 -155474.2256 297.8902 153.3960 188.1052 561452.9590 7.0556 6.9726 LDB: ============= START OF LOAD BALANCING ============== 1473.31 LDB: ============== END OF LOAD BALANCING =============== 1473.31 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1473.31 LDB: ============= START OF LOAD BALANCING ============== 1473.57 LDB: Largest compute 5840 load 0.023322 is 19.5% of average load 0.119539 LDB: Average compute 0.001331 is 1.1% of average load 0.119539 LDB: TIME 1473.58 LOAD: AVG 0.119539 MAX 0.162759 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.508 MB LDB: TIME 1473.58 LOAD: AVG 0.119539 MAX 0.162759 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.527 MB LDB: TIME 1473.58 LOAD: AVG 0.119539 MAX 0.162759 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.527 MB LDB: ============== END OF LOAD BALANCING =============== 1473.58 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1473.58 PRESSURE: 565000 -230.5 76.8955 134.132 76.8955 28.2478 -65.2295 134.133 -65.2292 78.8202 GPRESSURE: 565000 -176.897 -25.8897 66.8471 35.3685 35.8806 -54.3675 141.171 -37.3282 125.26 PRESSAVG: 565000 29.3396 -12.1283 -0.405622 -12.1282 -14.9582 -15.6222 -0.405577 -15.6222 -15.5416 GPRESSAVG: 565000 29.353 -12.0448 -0.491893 -12.4438 -14.9885 -15.2162 -0.205675 -15.628 -15.4007 TIMING: 565000 CPU: 1471.98, 0.00259404/step Wall: 1471.98, 0.00259404/step, 6.79855 hours remaining, 205.738281 MB of memory in use. ENERGY: 565000 620.5023 1770.1477 1753.4233 101.2766 -212449.4893 18362.2643 0.0000 0.0000 34544.5289 -155297.3462 299.5881 -189841.8751 -155211.1662 298.5497 -41.1439 -5.2523 561908.1784 -0.3867 -0.3454 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 565000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 565000 WRITING COORDINATES TO RESTART FILE AT STEP 565000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 565000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 566000 13.1318 -102.604 -24.4497 -102.605 255.294 -134.319 -24.4494 -134.319 6.62014 GPRESSURE: 566000 96.294 -122.216 -16.3793 -36.4246 277.499 -187.641 18.3243 -63.6656 -5.72496 PRESSAVG: 566000 -9.64318 2.08842 -3.7117 2.08844 -14.3869 -11.7707 -3.71171 -11.7708 48.5372 GPRESSAVG: 566000 -9.61403 2.03731 -4.03137 2.35045 -14.5767 -11.9279 -3.81628 -12.0501 48.6092 TIMING: 566000 CPU: 1474.62, 0.00264411/step Wall: 1474.62, 0.00264411/step, 6.92905 hours remaining, 205.738281 MB of memory in use. ENERGY: 566000 606.4269 1790.7337 1746.4693 95.4644 -212534.9640 18383.2063 0.0000 0.0000 34590.8005 -155321.8628 299.9894 -189912.6633 -155224.8333 299.4057 91.6820 122.6895 561100.1414 8.1690 8.1395 PRESSURE: 567000 -106.031 -90.8057 43.7289 -90.8072 137.782 117.264 43.729 117.265 -69.1494 GPRESSURE: 567000 -80.8673 -24.3432 9.67804 -171.271 161.712 47.9781 37.9191 178.65 -29.9626 PRESSAVG: 567000 31.4815 26.2692 25.1754 26.2693 -50.6594 -11.6691 25.1754 -11.6691 -3.06405 GPRESSAVG: 567000 31.3591 25.9512 24.8529 26.4122 -50.4625 -11.4379 25.4078 -10.9806 -3.0072 TIMING: 567000 CPU: 1477.2, 0.00257495/step Wall: 1477.2, 0.00257495/step, 6.74707 hours remaining, 205.738281 MB of memory in use. ENERGY: 567000 606.5115 1781.8689 1722.7916 102.9270 -212484.4041 18422.2425 0.0000 0.0000 34497.5523 -155350.5103 299.1807 -189848.0626 -155265.4121 299.5383 -12.4661 16.9607 562997.0257 -7.4140 -7.3702 PRESSURE: 568000 -350.005 55.0625 91.777 55.0622 -282.866 98.4377 91.7767 98.4353 0.13384 GPRESSURE: 568000 -288.55 -28.9526 96.5796 49.1361 -231.24 143.983 71.2134 27.3759 -23.8751 PRESSAVG: 568000 -14.1025 14.8368 -41.774 14.8368 28.7828 2.00223 -41.774 2.00221 -10.7858 GPRESSAVG: 568000 -14.057 15.3057 -41.3229 14.0337 28.8249 1.35668 -41.874 1.70351 -10.713 TIMING: 568000 CPU: 1479.78, 0.00258347/step Wall: 1479.78, 0.00258347/step, 6.7687 hours remaining, 205.738281 MB of memory in use. ENERGY: 568000 631.9290 1730.5153 1712.7978 102.7220 -212022.4191 18047.5087 0.0000 0.0000 34465.3126 -155331.6338 298.9011 -189796.9464 -155236.1131 298.8219 -210.9124 -181.2218 561926.0519 1.2982 1.3516 LDB: ============= START OF LOAD BALANCING ============== 1483.71 LDB: ============== END OF LOAD BALANCING =============== 1483.71 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1483.71 LDB: ============= START OF LOAD BALANCING ============== 1483.97 LDB: Largest compute 5840 load 0.022350 is 18.7% of average load 0.119552 LDB: Average compute 0.001336 is 1.1% of average load 0.119552 LDB: TIME 1483.97 LOAD: AVG 0.119552 MAX 0.16575 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.793 MB LDB: TIME 1483.97 LOAD: AVG 0.119552 MAX 0.16575 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.977 MB LDB: TIME 1483.97 LOAD: AVG 0.119552 MAX 0.16575 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.977 MB LDB: ============== END OF LOAD BALANCING =============== 1483.97 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1483.98 PRESSURE: 569000 50.6455 -180.02 101.055 -180.021 -37.0368 107.155 101.054 107.154 -85.8144 GPRESSURE: 569000 61.7778 -108.898 103.594 -198.723 -2.67185 167.967 83.1044 70.0545 -22.7785 PRESSAVG: 569000 24.8223 -0.216856 24.3884 -0.216917 11.6076 50.2865 24.3884 50.2865 -20.7602 GPRESSAVG: 569000 24.8472 -0.34227 24.7581 -0.324579 11.5766 50.7369 23.9746 50.4252 -20.9147 TIMING: 569000 CPU: 1482.37, 0.00259535/step Wall: 1482.37, 0.00259535/step, 6.79909 hours remaining, 206.250000 MB of memory in use. ENERGY: 569000 569.3612 1779.4209 1722.2395 97.8430 -212114.3468 18316.0117 0.0000 0.0000 34334.0309 -155295.4396 297.7625 -189629.4705 -155204.9864 299.1033 -24.0686 12.1091 561852.5748 5.2232 5.1697 PRESSURE: 570000 -244.388 95.8464 -29.2149 95.8445 -18.747 -91.7822 -29.2154 -91.7831 -126.915 GPRESSURE: 570000 -201.978 90.6306 30.5416 93.2 -54.5378 -49.0861 13.1698 -106.249 -31.0864 PRESSAVG: 570000 -10.279 -2.35845 9.76766 -2.35843 10.8065 -0.254619 9.76767 -0.254602 -2.91237 GPRESSAVG: 570000 -10.2602 -2.58374 9.76968 -2.3518 10.7378 -0.0872637 9.79042 -0.313674 -2.77002 TIMING: 570000 CPU: 1484.96, 0.00258467/step Wall: 1484.96, 0.00258467/step, 6.77041 hours remaining, 206.250000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 570000 624.6704 1872.3833 1745.5979 93.3603 -212021.6634 17904.5149 0.0000 0.0000 34678.0886 -155103.0479 300.7464 -189781.1365 -155004.5755 299.5846 -130.0167 -95.8675 562820.8193 -0.7949 -0.7642 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 570000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 570000 WRITING COORDINATES TO RESTART FILE AT STEP 570000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 570000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 571000 73.0073 -155.659 176.311 -155.66 -67.3601 -89.098 176.312 -89.0988 -103.411 GPRESSURE: 571000 159.482 -39.0385 187.614 -139.837 -51.9031 1.1727 197.807 -112.314 -113.067 PRESSAVG: 571000 -12.3825 -35.8386 20.4789 -35.8386 34.1395 -8.50776 20.4789 -8.50776 -25.5231 GPRESSAVG: 571000 -12.3288 -35.5839 20.191 -35.7316 33.9468 -8.64037 21.0123 -8.23209 -25.3717 TIMING: 571000 CPU: 1487.58, 0.0026195/step Wall: 1487.58, 0.0026195/step, 6.86091 hours remaining, 206.250000 MB of memory in use. ENERGY: 571000 620.0352 1794.3959 1706.0167 106.3126 -212105.1024 18232.0028 0.0000 0.0000 34503.0581 -155143.2811 299.2284 -189646.3392 -155045.0912 299.2230 -32.5880 -1.8295 563092.0742 -1.2554 -1.2512 PRESSURE: 572000 -229.823 -177.928 -11.1743 -177.929 -207.102 -35.1604 -11.1733 -35.1609 136.97 GPRESSURE: 572000 -152.179 -163.414 -23.7426 -118.332 -176.773 28.4465 -2.37732 -109.198 122.095 PRESSAVG: 572000 -16.0542 22.592 21.5524 22.5919 20.1946 -1.93957 21.5524 -1.93953 -10.1403 GPRESSAVG: 572000 -15.9044 21.9033 22.0572 22.715 20.3531 -2.22817 20.6558 -2.01413 -10.3385 TIMING: 572000 CPU: 1490.16, 0.0025864/step Wall: 1490.16, 0.0025864/step, 6.77351 hours remaining, 206.250000 MB of memory in use. ENERGY: 572000 605.7409 1778.2314 1742.5190 106.2762 -212069.0262 18028.6318 0.0000 0.0000 34578.5705 -155229.0564 299.8833 -189807.6269 -155130.4909 299.0263 -99.9846 -68.9526 562030.4478 -2.0000 -1.9632 LDB: ============= START OF LOAD BALANCING ============== 1494.09 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 1494.09 LDB: =============== DONE WITH MIGRATION ================ 1494.09 LDB: ============= START OF LOAD BALANCING ============== 1494.35 LDB: Largest compute 5840 load 0.024089 is 20.2% of average load 0.119517 LDB: Average compute 0.001338 is 1.1% of average load 0.119517 LDB: TIME 1494.36 LOAD: AVG 0.119517 MAX 0.163212 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.902 MB LDB: TIME 1494.36 LOAD: AVG 0.119517 MAX 0.163212 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.902 MB LDB: TIME 1494.36 LOAD: AVG 0.119517 MAX 0.163212 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.902 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1494.36 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1494.36 PRESSURE: 573000 -50.1224 51.9337 -65.6128 51.9346 103.292 36.3642 -65.6121 36.3632 51.4591 GPRESSURE: 573000 35.6464 73.9065 -98.8698 48.097 152.533 99.9783 -68.4623 29.3813 18.8553 PRESSAVG: 573000 -4.0793 -10.3104 -0.732445 -10.3104 25.7135 5.39584 -0.732438 5.39589 -18.9361 GPRESSAVG: 573000 -4.39794 -10.2317 -1.04432 -10.4066 25.9244 5.42124 -0.0681294 5.63758 -18.9177 TIMING: 573000 CPU: 1492.75, 0.00258909/step Wall: 1492.75, 0.00258909/step, 6.77982 hours remaining, 205.796875 MB of memory in use. ENERGY: 573000 630.3846 1842.2259 1721.9638 97.5651 -212272.5450 18287.9500 0.0000 0.0000 34277.5974 -155414.8583 297.2731 -189692.4557 -155323.7334 299.4806 34.8764 69.0116 562001.2777 0.8994 0.8696 PRESSURE: 574000 -223.427 59.8612 29.7899 59.8627 103.68 144.705 29.7894 144.704 75.214 GPRESSURE: 574000 -175.193 73.5346 -77.7281 47.933 132.216 153.738 52.6126 190.177 86.1998 PRESSAVG: 574000 5.57932 20.366 -9.69002 20.366 45.9044 12.1945 -9.69001 12.1945 -54.9375 GPRESSAVG: 574000 5.82974 20.588 -9.77505 20.406 45.8772 12.3134 -9.98986 12.0307 -55.137 TIMING: 574000 CPU: 1495.33, 0.00257543/step Wall: 1495.33, 0.00257543/step, 6.74333 hours remaining, 206.218750 MB of memory in use. ENERGY: 574000 574.8631 1760.2588 1730.2571 111.1708 -212629.6688 18378.8902 0.0000 0.0000 34441.2767 -155632.9520 298.6926 -190074.2288 -155535.8826 299.1626 -14.8442 14.4077 561412.3701 -1.1513 -1.1433 PRESSURE: 575000 65.9009 120.977 24.9194 120.977 -98.9557 -18.45 24.9193 -18.4486 -20.9786 GPRESSURE: 575000 115.75 153.027 25.9707 91.5416 -102.376 -80.0646 -19.8706 31.7381 41.1222 PRESSAVG: 575000 -35.3902 6.00672 -4.00835 6.00669 2.56889 4.84117 -4.00835 4.84119 18.5507 GPRESSAVG: 575000 -35.6501 5.70922 -3.59389 5.73223 2.66626 4.68544 -3.89453 5.02345 18.8628 TIMING: 575000 CPU: 1497.9, 0.00257409/step Wall: 1497.9, 0.00257409/step, 6.73911 hours remaining, 206.218750 MB of memory in use. ENERGY: 575000 626.4533 1806.6838 1717.5752 95.2248 -212816.2668 18325.5681 0.0000 0.0000 34746.4058 -155498.3558 301.3389 -190244.7616 -155410.6792 298.7762 -18.0111 18.1653 559929.3863 -4.7569 -4.7070 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 575000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 575000 WRITING COORDINATES TO RESTART FILE AT STEP 575000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 575000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 576000 -40.1624 -115.953 -21.2283 -115.953 194.155 -14.6197 -21.2275 -14.6206 218.232 GPRESSURE: 576000 -63.5985 -116.522 -69.8351 -99.9817 244.19 -46.7442 -65.4996 -9.11702 281.302 PRESSAVG: 576000 7.15211 18.7365 -5.44109 18.7365 16.7266 0.641473 -5.44108 0.641478 -5.14133 GPRESSAVG: 576000 7.13799 18.8368 -5.68662 18.7111 16.6015 0.635686 -5.22736 0.650715 -5.04864 TIMING: 576000 CPU: 1500.5, 0.00259577/step Wall: 1500.5, 0.00259577/step, 6.79514 hours remaining, 206.343750 MB of memory in use. ENERGY: 576000 588.9472 1808.4599 1750.9012 105.1257 -212947.5827 18600.4894 0.0000 0.0000 34568.4240 -155525.2354 299.7953 -190093.6593 -155432.6151 298.7181 124.0749 153.9644 561422.3464 6.2458 6.2303 LDB: ============= START OF LOAD BALANCING ============== 1504.43 LDB: ============== END OF LOAD BALANCING =============== 1504.43 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1504.43 LDB: ============= START OF LOAD BALANCING ============== 1504.69 LDB: Largest compute 5841 load 0.021326 is 17.8% of average load 0.119547 LDB: Average compute 0.001334 is 1.1% of average load 0.119547 LDB: TIME 1504.69 LOAD: AVG 0.119547 MAX 0.16399 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.109 MB LDB: TIME 1504.69 LOAD: AVG 0.119547 MAX 0.16399 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.109 MB LDB: TIME 1504.69 LOAD: AVG 0.119547 MAX 0.16399 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.109 MB LDB: ============== END OF LOAD BALANCING =============== 1504.69 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1504.7 PRESSURE: 577000 347.962 -17.4086 61.5453 -17.4085 90.7749 -55.0791 61.5442 -55.0793 -21.2274 GPRESSURE: 577000 315.396 29.6963 108.061 -47.1358 193.681 -80.3912 105.149 30.1794 5.95557 PRESSAVG: 577000 7.2442 5.50736 -31.0996 5.50738 11.7734 6.06129 -31.0996 6.06119 -24.4383 GPRESSAVG: 577000 7.3512 5.51529 -30.7302 5.62215 11.7099 6.16602 -31.425 6.17754 -24.2025 TIMING: 577000 CPU: 1503.09, 0.00258772/step Wall: 1503.09, 0.00258772/step, 6.77335 hours remaining, 206.582031 MB of memory in use. ENERGY: 577000 573.0030 1788.6921 1729.6299 98.3414 -212605.0709 18385.0972 0.0000 0.0000 34553.8711 -155476.4362 299.6691 -190030.3073 -155386.0535 298.2882 139.1697 171.6777 560612.9912 -1.8069 -1.7138 PRESSURE: 578000 132.411 -184.464 5.14123 -184.464 16.5585 -41.6698 5.14001 -41.6711 -201.422 GPRESSURE: 578000 165.454 -168.078 -1.15045 -109.427 -13.0044 -104.504 -11.4418 -29.0691 -101.772 PRESSAVG: 578000 -20.7721 2.56517 -11.7209 2.56517 31.0239 -15.7211 -11.7209 -15.7211 -16.8713 GPRESSAVG: 578000 -20.794 2.40456 -12.4322 2.58581 31.0577 -15.7102 -11.057 -15.7612 -17.0057 TIMING: 578000 CPU: 1505.67, 0.00258042/step Wall: 1505.67, 0.00258042/step, 6.75354 hours remaining, 206.582031 MB of memory in use. ENERGY: 578000 566.7211 1773.2344 1725.9842 115.8657 -212584.7674 18276.7740 0.0000 0.0000 34425.4281 -155700.7599 298.5552 -190126.1880 -155604.3034 298.4481 -17.4842 16.8924 560879.7348 -2.2065 -2.2474 PRESSURE: 579000 -205.075 -102.923 -196.54 -102.923 -133.245 64.7653 -196.54 64.7662 -272.318 GPRESSURE: 579000 -168.051 -123.945 -162.138 -122.161 -131.433 93.5517 -240.655 33.1436 -211.526 PRESSAVG: 579000 -17.3955 2.14206 5.27601 2.14201 39.601 -1.89999 5.27599 -1.89999 -16.6094 GPRESSAVG: 579000 -17.2846 1.91933 5.95892 1.68398 39.7512 -1.56333 4.6297 -2.0324 -16.8103 TIMING: 579000 CPU: 1508.25, 0.00258055/step Wall: 1508.25, 0.00258055/step, 6.75317 hours remaining, 206.582031 MB of memory in use. ENERGY: 579000 582.6278 1846.3878 1732.2086 93.2301 -211928.5387 18000.0604 0.0000 0.0000 34364.3110 -155309.7130 298.0251 -189674.0240 -155216.3706 298.3856 -203.5461 -170.3367 563173.3569 1.8654 1.8854 PRESSURE: 580000 101.253 -59.7796 -107.578 -59.7802 226.103 -1.60535 -107.578 -1.60446 43.3488 GPRESSURE: 580000 152.202 -129.332 -94.3762 13.4824 277.321 -79.1198 -24.8541 45.5785 42.0695 PRESSAVG: 580000 -27.0496 28.5985 2.77562 28.5985 45.0589 11.6962 2.77561 11.6962 -14.9061 GPRESSAVG: 580000 -27.3221 28.5078 2.71784 28.6593 45.0863 11.1598 3.08563 11.7259 -14.7254 TIMING: 580000 CPU: 1510.83, 0.00258409/step Wall: 1510.83, 0.00258409/step, 6.76171 hours remaining, 206.785156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 580000 607.4858 1774.1143 1714.2491 105.6015 -212627.0405 18638.4755 0.0000 0.0000 34415.4732 -155371.6411 298.4688 -189787.1144 -155278.7732 298.9643 123.5685 157.1977 562152.5753 1.0344 1.0129 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 580000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 580000 WRITING COORDINATES TO RESTART FILE AT STEP 580000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 580000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 1514.85 LDB: ============== END OF LOAD BALANCING =============== 1514.85 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1514.85 LDB: ============= START OF LOAD BALANCING ============== 1515.11 LDB: Largest compute 5841 load 0.021563 is 18.0% of average load 0.119679 LDB: Average compute 0.001333 is 1.1% of average load 0.119679 LDB: TIME 1515.11 LOAD: AVG 0.119679 MAX 0.164275 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.711 MB LDB: TIME 1515.11 LOAD: AVG 0.119679 MAX 0.164275 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.914 MB LDB: TIME 1515.11 LOAD: AVG 0.119679 MAX 0.164275 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.914 MB LDB: ============== END OF LOAD BALANCING =============== 1515.12 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1515.12 PRESSURE: 581000 -11.8151 -59.7528 -50.0317 -59.7526 -262.592 178.267 -50.03 178.265 -208.592 GPRESSURE: 581000 -36.3688 -58.7467 -56.0784 -16.59 -213.091 200.742 -83.0973 143.064 -124.98 PRESSAVG: 581000 -3.32587 -51.8231 -20.5267 -51.8231 26.2748 3.34772 -20.5267 3.34773 -7.79827 GPRESSAVG: 581000 -2.98598 -51.6142 -20.4892 -51.6756 26.2051 3.82764 -20.9402 3.21844 -7.85826 TIMING: 581000 CPU: 1513.52, 0.00268796/step Wall: 1513.52, 0.00268796/step, 7.03274 hours remaining, 205.230469 MB of memory in use. ENERGY: 581000 590.0310 1790.4194 1741.0278 97.1271 -211403.9672 17677.1948 0.0000 0.0000 34594.9296 -154913.2375 300.0252 -189508.1671 -154825.1935 299.6520 -160.9999 -124.8133 560148.9434 5.0502 5.1203 PRESSURE: 582000 -71.7368 -52.7597 96.4179 -52.7599 100.824 -155.062 96.418 -155.062 -34.3248 GPRESSURE: 582000 -44.7179 -9.33019 101.528 -122.54 124.292 -210.669 42.0614 -96.1758 11.2442 PRESSAVG: 582000 -10.7693 31.1054 -6.91437 31.1054 23.8275 0.471971 -6.91436 0.471909 -31.0432 GPRESSAVG: 582000 -10.899 30.7208 -6.97408 31.0976 23.8179 0.197371 -6.67468 0.669756 -31.0242 TIMING: 582000 CPU: 1516.09, 0.00257411/step Wall: 1516.09, 0.00257411/step, 6.73416 hours remaining, 205.230469 MB of memory in use. ENERGY: 582000 591.0834 1744.3037 1746.7167 100.7579 -211803.8569 18123.4613 0.0000 0.0000 34525.2966 -154972.2373 299.4213 -189497.5339 -154888.2519 299.9233 -1.7458 30.2727 561197.5697 -5.9950 -6.0351 PRESSURE: 583000 77.0099 73.9551 86.099 73.9552 -95.0869 57.4837 86.0995 57.4827 -150.658 GPRESSURE: 583000 128.327 69.9529 94.1547 72.5737 -83.4247 98.9877 13.9264 32.2744 -99.6881 PRESSAVG: 583000 -10.9239 -2.58246 -0.934172 -2.58242 21.4404 -26.7336 -0.934198 -26.7336 -7.75233 GPRESSAVG: 583000 -11.0136 -2.19614 -0.936561 -2.6645 21.3207 -26.6328 -1.06019 -26.6242 -7.49374 TIMING: 583000 CPU: 1518.67, 0.00257324/step Wall: 1518.67, 0.00257324/step, 6.73118 hours remaining, 205.230469 MB of memory in use. ENERGY: 583000 592.1015 1804.2184 1749.8981 103.3742 -212115.1992 18146.8596 0.0000 0.0000 34470.3221 -155248.4253 298.9445 -189718.7474 -155156.9520 300.0120 -56.2448 -18.2621 562744.9447 0.9214 0.9378 PRESSURE: 584000 251.427 -106.892 52.7592 -106.891 -181.549 -140.146 52.7593 -140.146 -202.165 GPRESSURE: 584000 227.565 -149.217 48.4246 -47.288 -114.611 -176.283 63.283 -70.3341 -157.836 PRESSAVG: 584000 -24.4022 3.19894 -13.4863 3.19894 22.4069 10.7592 -13.4863 10.7592 26.229 GPRESSAVG: 584000 -24.3327 3.35203 -13.4092 2.96376 22.4691 10.6603 -13.4163 10.7339 26.0548 TIMING: 584000 CPU: 1521.24, 0.00257092/step Wall: 1521.24, 0.00257092/step, 6.72438 hours remaining, 205.246094 MB of memory in use. ENERGY: 584000 598.9979 1762.0573 1728.4397 97.3031 -212294.6596 18132.9166 0.0000 0.0000 34925.2528 -155049.6921 302.8899 -189974.9449 -154958.7511 300.0054 -44.0960 -14.9604 561791.3417 8.0779 8.0637 LDB: ============= START OF LOAD BALANCING ============== 1525.16 LDB: ============== END OF LOAD BALANCING =============== 1525.16 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1525.17 LDB: ============= START OF LOAD BALANCING ============== 1525.42 LDB: Largest compute 5841 load 0.020694 is 17.3% of average load 0.119666 LDB: Average compute 0.001333 is 1.1% of average load 0.119666 LDB: TIME 1525.43 LOAD: AVG 0.119666 MAX 0.166004 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.43 MB LDB: TIME 1525.43 LOAD: AVG 0.119666 MAX 0.166004 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.43 MB LDB: TIME 1525.43 LOAD: AVG 0.119666 MAX 0.166004 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.43 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1525.43 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1525.43 PRESSURE: 585000 85.6218 25.5867 8.95713 25.5866 -101.491 -123.874 8.95792 -123.874 -17.8588 GPRESSURE: 585000 116.956 72.3187 51.431 31.0516 -83.8102 -184.607 -61.8045 -69.4462 40.7055 PRESSAVG: 585000 31.0332 -12.7331 7.40359 -12.7331 -17.2544 -14.5706 7.40363 -14.5706 -15.9565 GPRESSAVG: 585000 31.2357 -13.2981 7.76206 -12.1685 -17.3641 -14.1959 7.09415 -14.6061 -15.9389 TIMING: 585000 CPU: 1523.83, 0.00259536/step Wall: 1523.83, 0.00259536/step, 6.7876 hours remaining, 205.812500 MB of memory in use. ENERGY: 585000 610.4170 1820.8874 1741.9126 104.6323 -212331.8693 18328.7200 0.0000 0.0000 34679.1661 -155046.1339 300.7557 -189725.3000 -154951.0626 300.1200 -11.2426 24.6172 561204.3665 -0.7259 -0.6891 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 585000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 585000 WRITING COORDINATES TO RESTART FILE AT STEP 585000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 585000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 586000 -431.315 170.207 -129.814 170.207 -190.299 28.0743 -129.814 28.0726 -179.847 GPRESSURE: 586000 -402.547 71.5737 -50.3836 251.904 -121.328 60.2055 -181.887 -24.8626 -184.803 PRESSAVG: 586000 20.5672 4.11261 -26.3059 4.11264 8.39383 4.73121 -26.3059 4.73123 -17.1846 GPRESSAVG: 586000 20.707 4.08777 -27.0468 4.21187 8.20901 4.42432 -26.4514 4.88408 -17.1092 TIMING: 586000 CPU: 1526.44, 0.00260923/step Wall: 1526.44, 0.00260923/step, 6.82313 hours remaining, 206.015625 MB of memory in use. ENERGY: 586000 591.0513 1784.7430 1763.2587 106.5141 -211812.3019 17893.4808 0.0000 0.0000 34281.3826 -155391.8713 297.3059 -189673.2540 -155295.7587 299.1687 -267.1534 -236.2260 562711.2079 3.9255 3.9356 PRESSURE: 587000 -16.2542 12.9944 -98.1951 12.9943 -110.709 -35.4639 -98.1952 -35.4642 53.4652 GPRESSURE: 587000 7.33248 -70.5823 -102.014 50.8591 -45.72 12.3895 -53.9736 -135.182 57.4676 PRESSAVG: 587000 1.07819 -12.7352 -16.222 -12.7352 23.0596 9.53759 -16.222 9.53757 -22.8884 GPRESSAVG: 587000 1.05759 -12.5657 -16.2039 -12.9343 23.2206 9.59278 -16.0724 9.28743 -22.9797 TIMING: 587000 CPU: 1529.02, 0.00257493/step Wall: 1529.02, 0.00257493/step, 6.73271 hours remaining, 206.015625 MB of memory in use. ENERGY: 587000 584.5727 1773.2652 1745.8347 109.6869 -212247.0132 18140.7932 0.0000 0.0000 34238.1979 -155654.6626 296.9314 -189892.8605 -155559.3557 298.5317 -24.4993 6.3600 561289.6614 0.4164 0.4329 PRESSURE: 588000 10.9521 109.238 3.13765 109.237 -303.067 186.973 3.13841 186.974 -38.992 GPRESSURE: 588000 50.6271 79.4914 43.8873 116.175 -307.76 159.68 -11.0624 178.484 23.3111 PRESSAVG: 588000 33.4201 -0.937647 9.99871 -0.937705 -34.9349 -24.9813 9.99871 -24.9813 15.3471 GPRESSAVG: 588000 33.5982 -0.824647 9.92276 -0.888862 -35.1386 -25.2486 9.9271 -24.8268 15.2085 TIMING: 588000 CPU: 1531.59, 0.00257001/step Wall: 1531.59, 0.00257001/step, 6.71916 hours remaining, 206.218750 MB of memory in use. ENERGY: 588000 598.2169 1801.4962 1733.5229 95.3182 -212245.2758 18068.9296 0.0000 0.0000 34465.0981 -155482.6938 298.8992 -189947.7920 -155383.3063 299.0772 -110.3688 -77.9406 561767.6379 4.6108 4.5560 LDB: ============= START OF LOAD BALANCING ============== 1535.52 LDB: ============== END OF LOAD BALANCING =============== 1535.52 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1535.52 LDB: ============= START OF LOAD BALANCING ============== 1535.78 LDB: Largest compute 5840 load 0.021943 is 18.4% of average load 0.119507 LDB: Average compute 0.001329 is 1.1% of average load 0.119507 LDB: TIME 1535.78 LOAD: AVG 0.119507 MAX 0.164345 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.688 MB LDB: TIME 1535.78 LOAD: AVG 0.119507 MAX 0.164345 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.707 MB LDB: TIME 1535.78 LOAD: AVG 0.119507 MAX 0.164345 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.707 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1535.78 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1535.79 PRESSURE: 589000 -137.1 183.312 -21.0224 183.311 -66.9704 -113.759 -21.0218 -113.76 55.9099 GPRESSURE: 589000 -54.462 128.106 16.3696 257.249 -60.334 -102.613 -0.0518931 -117.031 81.4669 PRESSAVG: 589000 30.7562 4.30109 -13.6872 4.30109 -10.4834 18.4519 -13.6872 18.4518 -15.3492 GPRESSAVG: 589000 30.2921 4.68614 -13.5591 4.17721 -10.3131 18.7234 -14.3239 18.4273 -15.1577 TIMING: 589000 CPU: 1534.18, 0.00258796/step Wall: 1534.18, 0.00258796/step, 6.76536 hours remaining, 205.738281 MB of memory in use. ENERGY: 589000 597.7095 1818.5679 1740.6295 90.2686 -212412.1983 18150.4467 0.0000 0.0000 34640.1484 -155374.4276 300.4173 -190014.5761 -155280.1269 299.6303 -49.3869 -11.1097 560224.5126 1.6412 1.6071 PRESSURE: 590000 -35.9282 -12.9446 77.034 -12.9453 75.6386 18.0528 77.0327 18.0523 -92.2566 GPRESSURE: 590000 50.8119 -48.4988 71.005 -8.87005 93.9492 71.8309 53.8235 -14.1765 -86.7042 PRESSAVG: 590000 -11.9823 -17.7033 -8.12022 -17.7033 21.1124 -8.4942 -8.1202 -8.4942 11.6775 GPRESSAVG: 590000 -11.8126 -17.5802 -8.23702 -17.7695 20.8185 -8.17296 -7.49575 -8.56491 11.9506 TIMING: 590000 CPU: 1536.75, 0.00256995/step Wall: 1536.75, 0.00256995/step, 6.71756 hours remaining, 206.160156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 590000 618.8231 1767.3510 1724.6152 101.5046 -212068.0333 18060.6031 0.0000 0.0000 34568.9944 -155226.1419 299.8002 -189795.1364 -155129.9472 299.3676 -17.5154 19.3523 561357.9288 6.9359 6.9855 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 590000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 590000 WRITING COORDINATES TO RESTART FILE AT STEP 590000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 590000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 591000 -215.174 -60.2375 244.359 -60.2371 142.595 -15.4336 244.36 -15.4339 -419.816 GPRESSURE: 591000 -176.855 -53.0688 216.112 -155.493 153.4 30.1628 156.841 -17.1512 -372.173 PRESSAVG: 591000 -4.93168 16.8348 0.995472 16.8348 45.9837 15.4399 0.995467 15.4399 -9.87216 GPRESSAVG: 591000 -4.92146 16.498 1.05895 17.0983 46.2979 15.6043 1.34823 15.8293 -10.0879 TIMING: 591000 CPU: 1539.33, 0.00258498/step Wall: 1539.33, 0.00258498/step, 6.75614 hours remaining, 206.218750 MB of memory in use. ENERGY: 591000 603.9961 1795.9844 1733.0599 94.4223 -212144.4982 18095.8083 0.0000 0.0000 34279.4758 -155541.7514 297.2894 -189821.2272 -155452.5809 298.7525 -164.1317 -131.8764 562110.0620 10.3933 10.4295 PRESSURE: 592000 37.4976 73.8249 29.3817 73.8252 -132.069 -35.4858 29.3805 -35.4868 -289.38 GPRESSURE: 592000 45.0537 14.6697 10.5747 179.728 -82.4267 -66.8155 70.1606 -47.1337 -244.072 PRESSAVG: 592000 6.90861 -10.2285 2.71247 -10.2285 7.17901 -33.9199 2.71248 -33.9199 -6.6336 GPRESSAVG: 592000 6.78991 -10.3674 2.85481 -10.6785 7.03779 -34.2858 2.1823 -34.2476 -6.50123 TIMING: 592000 CPU: 1541.9, 0.00256979/step Wall: 1541.9, 0.00256979/step, 6.71573 hours remaining, 206.218750 MB of memory in use. ENERGY: 592000 588.7883 1815.0625 1769.2891 105.9231 -211984.9000 18030.7209 0.0000 0.0000 34571.9157 -155103.2003 299.8256 -189675.1160 -155018.7079 299.0396 -127.9839 -93.8151 562060.4070 2.4847 2.4422 LDB: ============= START OF LOAD BALANCING ============== 1545.83 LDB: ============== END OF LOAD BALANCING =============== 1545.83 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1545.83 LDB: ============= START OF LOAD BALANCING ============== 1546.09 LDB: Largest compute 5841 load 0.022747 is 19.0% of average load 0.119534 LDB: Average compute 0.001325 is 1.1% of average load 0.119534 LDB: TIME 1546.09 LOAD: AVG 0.119534 MAX 0.165272 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.199 MB LDB: TIME 1546.09 LOAD: AVG 0.119534 MAX 0.165272 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.402 MB LDB: TIME 1546.09 LOAD: AVG 0.119534 MAX 0.165272 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.402 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1546.09 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1546.1 PRESSURE: 593000 -167.82 -136.457 -30.7457 -136.457 43.4155 -10.9028 -30.7458 -10.9042 322.364 GPRESSURE: 593000 -233.325 -88.4403 -139.323 -197.499 162.771 -11.1407 32.3583 -24.7809 370.784 PRESSAVG: 593000 -14.7915 22.4357 -0.730948 22.4357 -31.0159 -15.6566 -0.730939 -15.6567 57.4006 GPRESSAVG: 593000 -14.5991 22.7472 -0.971002 22.6841 -31.0786 -15.2529 -0.644908 -15.888 57.4647 TIMING: 593000 CPU: 1544.49, 0.00258591/step Wall: 1544.49, 0.00258591/step, 6.75711 hours remaining, 207.019531 MB of memory in use. ENERGY: 593000 591.8831 1778.5569 1732.8620 99.4432 -212686.3368 18424.5442 0.0000 0.0000 34498.8906 -155560.1568 299.1923 -190059.0474 -155473.0269 299.4970 65.9863 100.0766 560856.4606 3.8644 3.9290 PRESSURE: 594000 445.47 55.8744 5.86726 55.8746 -32.7043 87.615 5.86757 87.6131 148.084 GPRESSURE: 594000 460.381 77.854 6.50832 -4.53903 29.5293 111.682 -18.2509 80.3669 171.258 PRESSAVG: 594000 22.1909 -3.12518 23.6348 -3.12522 -53.471 -12.6587 23.6347 -12.6587 22.1917 GPRESSAVG: 594000 22.2397 -3.10666 23.7775 -3.16864 -53.3417 -12.948 23.6223 -12.3491 21.9493 TIMING: 594000 CPU: 1547.06, 0.00257255/step Wall: 1547.06, 0.00257255/step, 6.72149 hours remaining, 207.222656 MB of memory in use. ENERGY: 594000 574.3676 1784.5781 1718.1318 98.5229 -212626.9441 18528.5306 0.0000 0.0000 34479.0023 -155443.8107 299.0198 -189922.8130 -155349.6789 299.5251 186.9498 220.3894 562547.5032 -3.0295 -3.0509 PRESSURE: 595000 146.104 56.5116 -57.988 56.5113 -62.1433 -158.995 -57.9881 -158.995 21.0639 GPRESSURE: 595000 187.767 99.0704 -126.308 73.7217 -2.4611 -147.797 30.1328 -108.171 16.8868 PRESSAVG: 595000 26.2866 2.59995 -3.7954 2.59992 -18.4707 1.05414 -3.7954 1.05415 0.224305 GPRESSAVG: 595000 26.0451 2.76039 -4.17488 2.57566 -18.1464 0.777085 -3.34245 1.26829 0.174594 TIMING: 595000 CPU: 1549.64, 0.00257624/step Wall: 1549.64, 0.00257624/step, 6.73044 hours remaining, 207.234375 MB of memory in use. ENERGY: 595000 621.3127 1793.5583 1746.7474 106.1115 -212641.2662 18406.4976 0.0000 0.0000 34582.6957 -155384.3430 299.9191 -189967.0387 -155293.2427 299.0988 35.0083 67.3975 560743.8640 2.6801 2.6911 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 595000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 595000 WRITING COORDINATES TO RESTART FILE AT STEP 595000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 595000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 596000 -14.7033 32.82 138.279 32.8206 252.268 -80.7351 138.28 -80.7371 227.605 GPRESSURE: 596000 -5.06757 -46.3638 123.183 34.0505 310.109 33.4759 74.0035 -120.077 266.087 PRESSAVG: 596000 20.2003 -0.303944 -4.92431 -0.303946 8.46175 24.6505 -4.92435 24.6504 -3.90745 GPRESSAVG: 596000 20.3101 -0.731916 -4.4419 -0.268961 8.43494 25.252 -5.63121 24.1718 -4.09543 TIMING: 596000 CPU: 1552.28, 0.00264872/step Wall: 1552.28, 0.00264872/step, 6.91904 hours remaining, 207.304688 MB of memory in use. ENERGY: 596000 632.0713 1761.6493 1729.6374 98.4182 -212343.2173 18563.3444 0.0000 0.0000 34611.8839 -154946.2128 300.1722 -189558.0968 -154860.6566 299.3296 155.0565 190.3763 561560.1212 8.2515 8.2165 LDB: ============= START OF LOAD BALANCING ============== 1556.21 LDB: ============== END OF LOAD BALANCING =============== 1556.21 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1556.21 LDB: ============= START OF LOAD BALANCING ============== 1556.47 LDB: Largest compute 5840 load 0.022326 is 18.7% of average load 0.119656 LDB: Average compute 0.001326 is 1.1% of average load 0.119656 LDB: TIME 1556.47 LOAD: AVG 0.119656 MAX 0.162821 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.066 MB LDB: TIME 1556.47 LOAD: AVG 0.119656 MAX 0.162821 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.145 MB LDB: TIME 1556.47 LOAD: AVG 0.119656 MAX 0.162821 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.145 MB LDB: ============== END OF LOAD BALANCING =============== 1556.48 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1556.48 PRESSURE: 597000 -281.096 33.9985 123.56 33.9987 -115.21 -213.415 123.561 -213.416 -43.9153 GPRESSURE: 597000 -279.389 109.746 123.815 19.5831 -57.8196 -180.077 22.991 -180.78 -10.0598 PRESSAVG: 597000 -24.293 -10.4548 15.3999 -10.4547 36.6787 -6.68685 15.3999 -6.68683 -7.81488 GPRESSAVG: 597000 -24.1953 -10.0444 15.5822 -10.5915 36.7032 -6.89709 15.3706 -6.90487 -7.87899 TIMING: 597000 CPU: 1554.87, 0.00258803/step Wall: 1554.87, 0.00258803/step, 6.75979 hours remaining, 205.480469 MB of memory in use. ENERGY: 597000 598.9138 1813.0371 1743.1643 90.5946 -211590.4433 17956.6685 0.0000 0.0000 34729.2694 -154658.7957 301.1902 -189388.0650 -154560.4126 300.4758 -146.7406 -115.7561 564032.7166 1.5236 1.5430 PRESSURE: 598000 0.549887 -46.3531 34.6571 -46.3521 -122.388 -49.8667 34.6572 -49.8677 -187.145 GPRESSURE: 598000 5.65122 -98.1791 10.2758 -16.1121 -97.5819 -75.5469 66.7268 -37.0383 -116.516 PRESSAVG: 598000 -31.1861 -14.7668 -3.46498 -14.7668 11.3446 23.2877 -3.46498 23.2877 10.0563 GPRESSAVG: 598000 -30.9979 -14.9058 -3.48577 -14.5103 11.3099 23.3948 -3.28187 23.519 10.0541 TIMING: 598000 CPU: 1557.45, 0.00257559/step Wall: 1557.45, 0.00257559/step, 6.72658 hours remaining, 205.480469 MB of memory in use. ENERGY: 598000 583.5947 1785.7934 1719.3034 98.9470 -211853.9879 18105.8378 0.0000 0.0000 34627.4367 -154933.0749 300.3071 -189560.5116 -154848.8250 300.5020 -102.9946 -69.4823 563695.6185 -3.2617 -3.2113 PRESSURE: 599000 -348.672 -168.087 20.0209 -168.086 -274.655 -30.4823 20.0195 -30.4817 -19.2078 GPRESSURE: 599000 -258.223 -152.884 39.1123 -142.603 -262.237 -15.1886 -51.0515 -100.87 -27.6735 PRESSAVG: 599000 -1.55465 -10.3975 1.37492 -10.3975 25.0779 11.3903 1.37492 11.3904 -19.9972 GPRESSAVG: 599000 -1.69835 -10.5056 1.38783 -10.6036 25.013 11.1173 1.63292 11.5696 -19.8302 TIMING: 599000 CPU: 1560.02, 0.00257594/step Wall: 1560.02, 0.00257594/step, 6.72679 hours remaining, 205.480469 MB of memory in use. ENERGY: 599000 641.2915 1807.4949 1722.6968 108.7520 -211632.2365 17784.7064 0.0000 0.0000 34448.5964 -155118.6985 298.7561 -189567.2949 -155027.9658 299.8953 -214.1785 -182.7112 562845.0098 1.1754 1.1615 PRESSURE: 600000 123.531 -111.908 -31.3595 -111.908 87.6768 -46.7169 -31.3584 -46.7182 9.42314 GPRESSURE: 600000 132.084 -130.976 -38.4703 -43.6524 135.198 54.3613 -70.3111 -43.7352 50.8714 PRESSAVG: 600000 -28.1154 6.96781 -41.3493 6.96783 13.4036 -1.80588 -41.3493 -1.80584 26.1043 GPRESSAVG: 600000 -27.979 6.72483 -41.7417 6.97068 13.1489 -1.59459 -41.172 -1.45504 26.4466 TIMING: 600000 CPU: 1562.6, 0.00257176/step Wall: 1562.6, 0.00257176/step, 6.71515 hours remaining, 205.480469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 600000 574.2243 1763.1271 1737.0862 99.6844 -212160.9704 18241.8305 0.0000 0.0000 34488.0805 -155256.9374 299.0985 -189745.0179 -155166.5187 299.8216 73.5436 106.0513 560497.4664 3.7975 3.8721 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 600000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 600000 WRITING COORDINATES TO RESTART FILE AT STEP 600000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 600000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 1566.61 LDB: ============== END OF LOAD BALANCING =============== 1566.61 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1566.61 LDB: ============= START OF LOAD BALANCING ============== 1566.87 LDB: Largest compute 5840 load 0.021369 is 17.9% of average load 0.119694 LDB: Average compute 0.001328 is 1.1% of average load 0.119694 LDB: TIME 1566.87 LOAD: AVG 0.119694 MAX 0.163034 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.867 MB LDB: TIME 1566.87 LOAD: AVG 0.119694 MAX 0.163034 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.016 MB LDB: TIME 1566.87 LOAD: AVG 0.119694 MAX 0.163034 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.016 MB LDB: ============== END OF LOAD BALANCING =============== 1566.88 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1566.88 PRESSURE: 601000 -228.662 34.938 122.565 34.9386 3.74407 -55.018 122.565 -55.0171 5.86366 GPRESSURE: 601000 -199.989 -22.0828 99.1188 -47.1395 46.4749 -28.1347 158.751 -33.8837 38.9347 PRESSAVG: 601000 -10.3024 7.95926 -15.4777 7.95925 -5.21507 0.243129 -15.4777 0.243142 23.7157 GPRESSAVG: 601000 -10.5158 8.11364 -15.3993 7.72463 -5.14837 0.279399 -15.5504 0.116797 23.2773 TIMING: 601000 CPU: 1565.28, 0.00268151/step Wall: 1565.28, 0.00268151/step, 7.00097 hours remaining, 205.277344 MB of memory in use. ENERGY: 601000 626.9390 1772.7742 1728.4712 103.6119 -212294.3844 18214.2700 0.0000 0.0000 34614.8004 -155233.5177 300.1975 -189848.3181 -155148.6187 299.4712 -73.0179 -38.1931 562506.2107 2.7328 2.5377 PRESSURE: 602000 9.20221 286.274 53.0157 286.275 -78.6497 -102.411 53.0165 -102.41 0.163863 GPRESSURE: 602000 73.1067 279.319 -73.0877 248.172 -28.4148 -47.5732 114.984 -70.5726 -22.7501 PRESSAVG: 602000 18.7611 2.8882 7.9776 2.8882 -33.3227 -16.8276 7.97756 -16.8276 8.82187 GPRESSAVG: 602000 18.7257 3.1384 7.60749 3.13164 -33.2141 -16.7626 8.05744 -16.4098 8.92094 TIMING: 602000 CPU: 1567.85, 0.00257006/step Wall: 1567.85, 0.00257006/step, 6.70928 hours remaining, 205.480469 MB of memory in use. ENERGY: 602000 600.2132 1837.0930 1733.8161 104.2557 -212081.9916 18036.5357 0.0000 0.0000 34746.0070 -155024.0708 301.3354 -189770.0778 -154929.2599 299.9391 -23.0945 7.3139 562130.6501 -1.9132 -1.8558 PRESSURE: 603000 71.7423 40.1515 4.42403 40.1517 -213.37 41.42 4.42361 41.4196 91.815 GPRESSURE: 603000 143.688 38.6357 24.393 -2.70654 -238.947 -81.855 10.2418 87.6866 139.693 PRESSAVG: 603000 -5.45958 24.0798 2.11959 24.0798 -7.28129 -2.51186 2.11956 -2.51185 13.5679 GPRESSAVG: 603000 -5.36863 23.872 2.20154 24.5258 -7.43753 -2.57353 2.39252 -2.95067 13.7718 TIMING: 603000 CPU: 1570.41, 0.00256627/step Wall: 1570.41, 0.00256627/step, 6.69867 hours remaining, 205.480469 MB of memory in use. ENERGY: 603000 609.9070 1796.8009 1717.3565 89.8872 -212210.7057 18321.6237 0.0000 0.0000 34696.0994 -154979.0311 300.9026 -189675.1305 -154885.9283 300.1881 -16.6043 14.8114 563210.7244 0.2757 0.3219 PRESSURE: 604000 -214.906 -124.457 63.2549 -124.456 -16.0844 -10.3921 63.2547 -10.3916 -24.0604 GPRESSURE: 604000 -180.874 -218.802 79.8051 -110.857 -37.7606 58.6941 47.6976 -73.8449 53.0574 PRESSAVG: 604000 31.6361 -7.57121 0.446115 -7.57124 0.707625 -10.5685 0.446126 -10.5685 -7.47912 GPRESSAVG: 604000 31.7129 -7.13899 1.29367 -7.79792 0.988395 -10.492 -0.42403 -10.4887 -7.50216 TIMING: 604000 CPU: 1572.98, 0.00256736/step Wall: 1572.98, 0.00256736/step, 6.70081 hours remaining, 205.480469 MB of memory in use. ENERGY: 604000 598.7718 1781.6977 1734.4344 108.7317 -212299.5565 18207.0941 0.0000 0.0000 34496.8418 -155371.9851 299.1745 -189868.8269 -155272.4820 299.6270 -85.0169 -55.1925 562373.4715 8.2882 8.3997 LDB: ============= START OF LOAD BALANCING ============== 1576.91 LDB: ============== END OF LOAD BALANCING =============== 1576.91 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1576.91 LDB: ============= START OF LOAD BALANCING ============== 1577.17 LDB: Largest compute 5840 load 0.022175 is 18.5% of average load 0.119626 LDB: Average compute 0.001330 is 1.1% of average load 0.119626 LDB: TIME 1577.17 LOAD: AVG 0.119626 MAX 0.162234 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.238 MB LDB: TIME 1577.17 LOAD: AVG 0.119626 MAX 0.162234 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.262 MB LDB: TIME 1577.17 LOAD: AVG 0.119626 MAX 0.162234 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.262 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1577.17 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1577.18 PRESSURE: 605000 35.0327 -165.724 -80.1416 -165.725 -217.692 -111.987 -80.1419 -111.987 -254.489 GPRESSURE: 605000 23.4607 -138.203 -29.5812 -131.644 -178.981 -105.125 -92.9007 -65.5173 -172.158 PRESSAVG: 605000 32.0468 7.20318 11.3015 7.20321 -11.836 -16.5655 11.3016 -16.5655 -6.77171 GPRESSAVG: 605000 32.1177 6.63202 10.7479 7.43553 -11.907 -16.677 11.8514 -16.82 -6.72082 TIMING: 605000 CPU: 1575.57, 0.0025847/step Wall: 1575.57, 0.0025847/step, 6.74535 hours remaining, 204.824219 MB of memory in use. ENERGY: 605000 622.4567 1842.0897 1724.1907 107.5796 -211839.2270 17809.7738 0.0000 0.0000 34347.4568 -155385.6797 297.8790 -189733.1365 -155299.2208 299.6862 -145.7161 -109.2263 558837.2771 4.4797 4.4966 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 605000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 605000 WRITING COORDINATES TO RESTART FILE AT STEP 605000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 605000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 606000 -67.4796 66.3955 -115.251 66.3935 -172.546 141.132 -115.251 141.132 -61.1502 GPRESSURE: 606000 -40.0701 75.64 -189.61 70.2094 -154.361 148.212 -30.0642 180.068 -2.15172 PRESSAVG: 606000 5.04637 2.24843 1.87755 2.24848 38.6201 11.9996 1.87755 11.9996 -25.1328 GPRESSAVG: 606000 4.9569 2.69797 1.5727 2.11235 38.379 11.654 1.87181 12.4146 -25.0419 TIMING: 606000 CPU: 1578.15, 0.00258813/step Wall: 1578.15, 0.00258813/step, 6.75358 hours remaining, 205.027344 MB of memory in use. ENERGY: 606000 563.1888 1882.5897 1745.7867 102.3051 -212396.1688 18134.6269 0.0000 0.0000 34494.4414 -155473.2302 299.1537 -189967.6716 -155381.2193 299.2165 -100.3920 -65.5275 560780.0802 6.1779 6.0980 PRESSURE: 607000 -18.3013 22.8714 159.358 22.8697 64.3486 -17.5201 159.359 -17.5214 59.732 GPRESSURE: 607000 43.4922 45.9915 132.066 31.2962 73.5404 20.0291 190.679 -60.4463 84.1438 PRESSAVG: 607000 32.8029 21.6829 -3.41048 21.6828 -15.8182 -9.357 -3.41046 -9.35703 -16.7791 GPRESSAVG: 607000 32.7583 21.294 -3.18997 21.5814 -15.7797 -9.21665 -3.6886 -9.60907 -16.7401 TIMING: 607000 CPU: 1580.72, 0.00256982/step Wall: 1580.72, 0.00256982/step, 6.7051 hours remaining, 205.042969 MB of memory in use. ENERGY: 607000 611.2665 1859.1216 1747.9198 104.5897 -212390.2836 18216.5635 0.0000 0.0000 34397.6966 -155453.1259 298.3147 -189850.8225 -155358.2141 299.0553 35.2598 67.0588 561001.4644 0.0685 0.0795 PRESSURE: 608000 -239.352 89.6403 -38.5554 89.6401 -265.342 141.488 -38.5543 141.488 -139.804 GPRESSURE: 608000 -232.632 110.745 64.1741 80.3623 -197.107 123.353 -69.0824 179.673 -107.762 PRESSAVG: 608000 8.39349 -9.44889 6.33023 -9.4489 3.67918 -38.5639 6.33023 -38.5639 -8.00838 GPRESSAVG: 608000 8.19131 -9.26021 6.17756 -9.46842 3.50111 -38.8122 6.00966 -38.338 -7.76038 TIMING: 608000 CPU: 1583.29, 0.00257067/step Wall: 1583.29, 0.00257067/step, 6.70658 hours remaining, 205.042969 MB of memory in use. ENERGY: 608000 623.7802 1746.0053 1744.6516 99.1896 -212537.8055 18127.3561 0.0000 0.0000 34686.0282 -155510.7946 300.8152 -190196.8228 -155421.0983 299.3217 -214.8327 -179.1671 560922.4817 1.3548 1.3107 LDB: ============= START OF LOAD BALANCING ============== 1587.23 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 1587.23 LDB: =============== DONE WITH MIGRATION ================ 1587.23 LDB: ============= START OF LOAD BALANCING ============== 1587.49 LDB: Largest compute 5840 load 0.023060 is 19.3% of average load 0.119608 LDB: Average compute 0.001331 is 1.1% of average load 0.119608 LDB: TIME 1587.49 LOAD: AVG 0.119608 MAX 0.160952 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.484 MB LDB: TIME 1587.49 LOAD: AVG 0.119608 MAX 0.160952 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.613 MB LDB: TIME 1587.49 LOAD: AVG 0.119608 MAX 0.160952 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.613 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1587.49 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1587.5 PRESSURE: 609000 153.574 -101.652 276.132 -101.653 -94.3641 -43.4652 276.131 -43.4638 -67.6171 GPRESSURE: 609000 186.613 -53.0837 124.419 -95.6829 -59.1587 73.7884 345.776 -185.681 -36.5809 PRESSAVG: 609000 -4.27471 -16.4099 -17.8677 -16.4099 -13.0866 15.493 -17.8677 15.493 10.1309 GPRESSAVG: 609000 -3.99336 -16.3563 -17.4272 -16.7445 -13.0234 15.93 -17.8638 15.1496 9.73573 TIMING: 609000 CPU: 1585.89, 0.00259486/step Wall: 1585.89, 0.00259486/step, 6.76899 hours remaining, 206.390625 MB of memory in use. ENERGY: 609000 606.4021 1816.1831 1734.8254 91.0324 -212504.3870 18284.0300 0.0000 0.0000 34508.9539 -155462.9601 299.2795 -189971.9139 -155372.7763 299.0089 -2.8023 30.2911 562229.5176 -2.4101 -2.4270 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 610000 WRITING COORDINATES TO RESTART FILE AT STEP 610000 FINISHED WRITING RESTART COORDINATES PRESSURE: 610000 -292.846 111.598 22.1983 111.598 -476.719 -105.435 22.199 -105.434 -490.447 GPRESSURE: 610000 -239.271 102.364 74.9578 91.0256 -451.843 -108.43 -30.4656 -109.196 -460.98 PRESSAVG: 610000 17.9843 -23.64 4.26766 -23.64 33.3535 9.49737 4.26767 9.49736 -62.3227 GPRESSAVG: 610000 17.6638 -23.3981 3.93615 -23.5115 33.4824 9.89713 4.45857 9.66236 -62.1372 TIMING: 610000 CPU: 1588.57, 0.00267801/step Wall: 1588.57, 0.00267801/step, 6.98513 hours remaining, 206.593750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 610000 622.5855 1770.6728 1754.8053 104.8525 -211423.9764 17538.1352 0.0000 0.0000 34565.7598 -155067.1653 299.7722 -189632.9251 -154977.1734 299.4112 -420.0042 -384.0315 562767.4111 -3.6616 -3.6637 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 610000 WRITING VELOCITIES TO RESTART FILE AT STEP 610000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 611000 89.8643 50.9752 -37.8367 50.9741 4.66499 -13.848 -37.8368 -13.8473 -179.993 GPRESSURE: 611000 106.639 50.0609 29.1084 62.8022 106.422 -59.5643 -154.258 16.8645 -203.705 PRESSAVG: 611000 7.31546 1.08219 9.35182 1.08219 -2.51571 -10.4039 9.35184 -10.4039 -21.3513 GPRESSAVG: 611000 7.5291 0.728666 9.64459 0.939708 -2.43234 -11.3374 9.58132 -9.30105 -21.5799 TIMING: 611000 CPU: 1591.14, 0.0025764/step Wall: 1591.14, 0.0025764/step, 6.7194 hours remaining, 206.593750 MB of memory in use. ENERGY: 611000 572.1199 1805.5865 1710.4959 92.5754 -211935.4300 18285.5613 0.0000 0.0000 34601.1091 -154867.9819 300.0788 -189469.0910 -154773.1021 300.1280 -28.4878 3.1188 562978.4168 -5.5172 -5.4944 PRESSURE: 612000 59.3987 2.10745 139.483 2.10818 98.297 -73.1788 139.483 -73.1795 -40.0195 GPRESSURE: 612000 136.336 18.9492 195.061 54.0548 112.678 -44.9398 142.731 -97.1286 -45.5655 PRESSAVG: 612000 6.06928 11.0222 1.63642 11.0222 21.9095 -12.6268 1.63637 -12.6268 -10.9875 GPRESSAVG: 612000 6.26314 11.039 1.97294 11.3818 21.6443 -12.2306 1.61133 -13.4261 -10.888 TIMING: 612000 CPU: 1593.71, 0.00256958/step Wall: 1593.71, 0.00256958/step, 6.7009 hours remaining, 206.593750 MB of memory in use. ENERGY: 612000 626.2004 1808.1016 1727.1282 109.9222 -212542.6967 18448.6802 0.0000 0.0000 34499.9643 -155322.6996 299.2016 -189822.6640 -155233.9636 299.9125 39.2254 67.8160 562383.5674 5.6637 5.6731 LDB: ============= START OF LOAD BALANCING ============== 1597.64 LDB: ============== END OF LOAD BALANCING =============== 1597.64 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1597.64 LDB: ============= START OF LOAD BALANCING ============== 1597.89 LDB: Largest compute 5841 load 0.022911 is 19.2% of average load 0.119506 LDB: Average compute 0.001337 is 1.1% of average load 0.119506 LDB: TIME 1597.9 LOAD: AVG 0.119506 MAX 0.16281 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.953 MB LDB: TIME 1597.9 LOAD: AVG 0.119506 MAX 0.16281 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.027 MB LDB: TIME 1597.9 LOAD: AVG 0.119506 MAX 0.16281 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.027 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1597.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1597.9 PRESSURE: 613000 -6.28701 24.2194 -75.1889 24.2186 -209.59 24.3896 -75.1899 24.3895 -47.1882 GPRESSURE: 613000 29.722 17.5344 -66.5696 -27.505 -207.2 -17.0657 -159.004 128.248 11.3738 PRESSAVG: 613000 4.97209 16.2613 -5.70219 16.2613 -9.58665 -3.61396 -5.70218 -3.61392 22.3948 GPRESSAVG: 613000 5.07608 16.3318 -6.13043 16.3481 -9.62325 -3.28452 -6.00912 -3.51489 22.3766 TIMING: 613000 CPU: 1596.3, 0.00258625/step Wall: 1596.3, 0.00258625/step, 6.74364 hours remaining, 206.292969 MB of memory in use. ENERGY: 613000 617.0111 1733.0805 1729.9847 102.2628 -212586.7283 18237.2046 0.0000 0.0000 34460.0479 -155707.1367 298.8554 -190167.1845 -155612.1576 298.9350 -87.6883 -55.3681 560023.4270 5.9268 5.9431 PRESSURE: 614000 -3.86798 -90.0275 151.692 -90.0266 245.123 -85.0702 151.691 -85.0701 42.0714 GPRESSURE: 614000 41.7372 -115.525 180.262 -137.518 285.481 -92.2194 71.8351 -100.987 52.8372 PRESSAVG: 614000 -29.2428 -18.6657 10.2781 -18.6657 23.2269 -11.2637 10.2781 -11.2636 21.0326 GPRESSAVG: 614000 -29.1542 -18.6816 9.65568 -19.1787 23.4093 -11.693 10.484 -10.9542 20.7079 TIMING: 614000 CPU: 1598.88, 0.00258092/step Wall: 1598.88, 0.00258092/step, 6.72903 hours remaining, 206.562500 MB of memory in use. ENERGY: 614000 617.5529 1748.6288 1698.2044 105.2349 -212583.2780 18374.8564 0.0000 0.0000 34586.7287 -155452.0719 299.9540 -190038.8006 -155355.3522 298.2567 94.4421 126.6850 561432.2581 5.0055 4.9877 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 615000 WRITING COORDINATES TO RESTART FILE AT STEP 615000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 615000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 615000 -121.728 -23.7451 -111.365 -23.7447 72.0161 174.433 -111.365 174.434 277.764 GPRESSURE: 615000 -25.0504 -61.0813 -70.5893 -40.2221 104.581 235.746 1.79956 218.642 259.622 PRESSAVG: 615000 -9.86255 30.8306 52.4084 30.8306 24.1355 -18.6415 52.4083 -18.6414 -4.81474 GPRESSAVG: 615000 -9.97722 30.6637 52.6704 31.0685 24.1999 -18.4362 52.5228 -18.9933 -4.61211 TIMING: 615000 CPU: 1601.52, 0.00263773/step Wall: 1601.52, 0.00263773/step, 6.87642 hours remaining, 206.562500 MB of memory in use. ENERGY: 615000 603.2794 1726.7130 1733.5967 97.7950 -212146.4363 18427.7266 0.0000 0.0000 34440.7518 -155116.5737 298.6881 -189557.3255 -155026.1146 299.0967 76.0177 113.0506 560956.5486 3.1527 3.2035 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 615000 PRESSURE: 616000 -80.2022 -109.152 -90.614 -109.152 216.007 26.78 -90.6132 26.7811 -10.3748 GPRESSURE: 616000 -44.8209 -25.6542 -99.7967 -183.368 253 33.1291 -63.5383 99.8007 18.5543 PRESSAVG: 616000 -8.71632 -10.6991 -15.3832 -10.6992 -7.1689 -33.6556 -15.3832 -33.6556 28.7071 GPRESSAVG: 616000 -8.6613 -10.5594 -15.7279 -10.7409 -7.08801 -33.6491 -15.4575 -33.2765 28.7838 TIMING: 616000 CPU: 1604.09, 0.0025707/step Wall: 1604.09, 0.0025707/step, 6.70096 hours remaining, 206.562500 MB of memory in use. ENERGY: 616000 598.4734 1750.5711 1697.4069 103.9480 -212405.8781 18324.8375 0.0000 0.0000 34659.7404 -155270.9008 300.5872 -189930.6412 -155185.5921 299.2218 41.8101 75.5778 560563.5033 4.2739 4.3448 LDB: ============= START OF LOAD BALANCING ============== 1608.01 LDB: ============== END OF LOAD BALANCING =============== 1608.01 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1608.02 LDB: ============= START OF LOAD BALANCING ============== 1608.27 LDB: Largest compute 5841 load 0.021960 is 18.4% of average load 0.119533 LDB: Average compute 0.001337 is 1.1% of average load 0.119533 LDB: TIME 1608.28 LOAD: AVG 0.119533 MAX 0.162031 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.438 MB LDB: TIME 1608.28 LOAD: AVG 0.119533 MAX 0.162031 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.684 MB LDB: TIME 1608.28 LOAD: AVG 0.119533 MAX 0.162031 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.684 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1608.28 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1608.28 PRESSURE: 617000 -385.418 -100.442 46.7941 -100.441 -165.689 -277.57 46.7944 -277.571 -137.282 GPRESSURE: 617000 -367.526 -53.4316 34.9378 -166.402 -154.232 -243.481 77.8592 -243.977 -62.2601 PRESSAVG: 617000 18.7374 -3.16796 -7.4086 -3.16797 -11.9056 -18.8195 -7.40864 -18.8194 -5.70154 GPRESSAVG: 617000 18.8357 -3.53363 -7.14727 -2.74008 -12.2058 -18.7607 -7.42313 -19.0306 -5.70083 TIMING: 617000 CPU: 1606.67, 0.00258424/step Wall: 1606.67, 0.00258424/step, 6.73553 hours remaining, 206.234375 MB of memory in use. ENERGY: 617000 618.8942 1829.2820 1711.8528 109.2899 -211858.9222 17747.2467 0.0000 0.0000 34472.1788 -155370.1777 298.9606 -189842.3566 -155275.3202 299.7007 -229.4629 -194.6726 562407.4399 0.3768 0.3097 PRESSURE: 618000 4.60883 31.9715 -82.9062 31.9726 23.6527 -88.0846 -82.906 -88.0848 -94.9048 GPRESSURE: 618000 42.9988 0.813798 -60.146 52.7165 94.6557 10.0138 -96.4678 -52.2141 -106.458 PRESSAVG: 618000 21.6077 -3.19095 -14.8751 -3.19093 13.6133 7.76561 -14.8751 7.76558 -21.1051 GPRESSAVG: 618000 21.524 -2.97277 -14.7709 -3.55914 13.7702 7.78976 -15.2073 7.55358 -21.1994 TIMING: 618000 CPU: 1609.25, 0.00257448/step Wall: 1609.25, 0.00257448/step, 6.70938 hours remaining, 206.453125 MB of memory in use. ENERGY: 618000 600.8665 1762.8419 1727.6535 101.6165 -212389.7061 18243.7630 0.0000 0.0000 34562.0610 -155390.9038 299.7401 -189952.9648 -155303.5695 299.6497 -22.2144 10.3990 561300.3806 4.7053 4.6983 PRESSURE: 619000 131.773 199.927 62.3592 199.928 20.0998 -105.351 62.36 -105.352 -264.348 GPRESSURE: 619000 135.478 307.259 41.4499 147.423 68.7268 -142.46 -24.6514 -56.527 -210.943 PRESSAVG: 619000 15.2697 -2.76135 -14.9907 -2.76138 16.2842 7.7358 -14.9907 7.73588 -23.4423 GPRESSAVG: 619000 15.1551 -3.23333 -15.2688 -2.37875 16.311 7.59272 -14.9839 7.33149 -23.1978 TIMING: 619000 CPU: 1611.82, 0.00256959/step Wall: 1611.82, 0.00256959/step, 6.69591 hours remaining, 206.585938 MB of memory in use. ENERGY: 619000 597.0486 1739.2503 1736.6247 105.8609 -212945.1862 18582.7799 0.0000 0.0000 34578.3783 -155605.2434 299.8816 -190183.6218 -155511.7523 298.9542 -37.4915 -2.2459 561384.5759 2.7039 2.7561 PRESSURE: 620000 -91.6058 9.40988 -61.6981 9.40999 -117.973 55.6538 -61.6975 55.6525 -41.9147 GPRESSURE: 620000 -87.2155 80.3659 -54.1426 4.20815 -53.0572 77.7517 -169.177 55.8328 -9.6435 PRESSAVG: 620000 -18.3217 -15.5842 12.8732 -15.5842 28.8153 36.6072 12.8732 36.6073 -3.95817 GPRESSAVG: 620000 -18.1995 -15.0174 12.9536 -15.9844 28.7644 36.3677 13.0383 36.734 -4.19517 TIMING: 620000 CPU: 1614.39, 0.00257334/step Wall: 1614.39, 0.00257334/step, 6.70499 hours remaining, 206.585938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 620000 621.1059 1792.6772 1749.7182 102.8077 -212369.9328 18192.0664 0.0000 0.0000 34544.4024 -155367.1549 299.5870 -189911.5574 -155274.2646 299.1721 -83.8312 -49.9721 562777.8687 2.1785 2.1232 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 620000 WRITING VELOCITIES TO RESTART FILE AT STEP 620000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 620000 WRITING COORDINATES TO RESTART FILE AT STEP 620000 FINISHED WRITING RESTART COORDINATES LDB: ============= START OF LOAD BALANCING ============== 1618.33 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 1618.33 LDB: =============== DONE WITH MIGRATION ================ 1618.33 LDB: ============= START OF LOAD BALANCING ============== 1618.59 LDB: Largest compute 5841 load 0.023986 is 20.1% of average load 0.119524 LDB: Average compute 0.001342 is 1.1% of average load 0.119524 LDB: TIME 1618.6 LOAD: AVG 0.119524 MAX 0.15929 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.969 MB LDB: TIME 1618.6 LOAD: AVG 0.119524 MAX 0.15929 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.172 MB LDB: TIME 1618.6 LOAD: AVG 0.119524 MAX 0.15929 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.172 MB LDB: ============== END OF LOAD BALANCING =============== 1618.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1618.6 PRESSURE: 621000 58.9815 128.955 -112.209 128.955 6.9973 -28.196 -112.208 -28.1976 52.6321 GPRESSURE: 621000 95.0146 137.796 -122.593 104.66 91.5812 -24.5049 -113.568 -89.7707 43.1376 PRESSAVG: 621000 11.8224 -11.0704 10.1326 -11.0705 -32.7859 -12.8772 10.1326 -12.8772 16.0452 GPRESSAVG: 621000 11.6027 -11.199 10.0742 -11.2791 -32.5843 -13.2791 10.183 -12.8831 16.1488 TIMING: 621000 CPU: 1616.99, 0.00260305/step Wall: 1616.99, 0.00260305/step, 6.78166 hours remaining, 206.250000 MB of memory in use. ENERGY: 621000 622.8387 1743.3237 1713.7550 87.0706 -212171.9684 18258.6633 0.0000 0.0000 34702.6874 -155043.6297 300.9597 -189746.3171 -154955.8443 299.7657 39.5370 76.5778 560508.5592 -1.6394 -1.6109 PRESSURE: 622000 -91.6494 -12.3162 87.36 -12.3174 44.4852 20.8105 87.3594 20.811 -77.5497 GPRESSURE: 622000 -29.6366 -30.3856 128.702 -21.3768 55.9396 -51.9064 147.96 -7.16679 -48.2797 PRESSAVG: 622000 20.7441 -4.96255 1.46712 -4.96256 12.5455 -7.19356 1.46713 -7.19352 -55.2653 GPRESSAVG: 622000 20.9783 -4.99724 1.26505 -5.2536 12.4582 -7.01709 1.66214 -7.12125 -55.1824 TIMING: 622000 CPU: 1619.57, 0.00257419/step Wall: 1619.57, 0.00257419/step, 6.70576 hours remaining, 206.250000 MB of memory in use. ENERGY: 622000 612.4473 1781.3301 1741.8392 102.2951 -212106.9951 18113.5868 0.0000 0.0000 34461.2103 -155294.2862 298.8655 -189755.4965 -155202.7723 299.8277 -41.5713 -7.3256 561541.0300 -7.3253 -7.2486 PRESSURE: 623000 -9.87771 123.493 -163.076 123.494 15.9759 111.683 -163.074 111.681 134.734 GPRESSURE: 623000 -15.6013 128.62 -79.7798 98.6948 70.1331 77.5516 -183.471 126.739 187.419 PRESSAVG: 623000 -1.44463 35.0443 -2.05296 35.0443 -18.7524 2.89108 -2.05292 2.89107 5.84388 GPRESSAVG: 623000 -1.46014 35.2713 -1.72365 35.5726 -18.6212 3.52687 -2.59489 2.84917 5.91147 TIMING: 623000 CPU: 1622.14, 0.00257082/step Wall: 1622.14, 0.00257082/step, 6.69627 hours remaining, 206.250000 MB of memory in use. ENERGY: 623000 643.1268 1831.2206 1725.8666 109.2667 -212352.3979 18398.8135 0.0000 0.0000 34262.2090 -155381.8947 297.1396 -189644.1037 -155288.9491 299.7281 46.9442 80.6501 561738.3655 -4.7844 -4.7233 PRESSURE: 624000 -131.702 7.05154 -86.0232 7.05131 23.6434 180.225 -86.0234 180.226 -83.1133 GPRESSURE: 624000 -67.2624 -23.0327 -64.7552 14.8378 69.9029 157.776 -133.501 183.403 -97.3752 PRESSAVG: 624000 -20.0201 -11.6191 16.5195 -11.619 28.5881 39.2042 16.5195 39.2042 -0.68051 GPRESSAVG: 624000 -20.0141 -12.1327 16.3382 -11.0643 28.7601 38.9892 16.8249 39.3096 -0.309189 TIMING: 624000 CPU: 1624.71, 0.0025677/step Wall: 1624.71, 0.0025677/step, 6.68744 hours remaining, 206.250000 MB of memory in use. ENERGY: 624000 610.4599 1738.2484 1760.1999 111.2145 -212200.1202 18105.0808 0.0000 0.0000 34485.0933 -155389.8233 299.0726 -189874.9166 -155291.7863 299.0461 -63.7241 -31.5782 561099.3042 2.6292 2.8122 LDB: ============= START OF LOAD BALANCING ============== 1628.63 LDB: ============== END OF LOAD BALANCING =============== 1628.63 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1628.63 LDB: ============= START OF LOAD BALANCING ============== 1628.89 LDB: Largest compute 5841 load 0.023299 is 19.5% of average load 0.119553 LDB: Average compute 0.001343 is 1.1% of average load 0.119553 LDB: TIME 1628.9 LOAD: AVG 0.119553 MAX 0.164048 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.066 MB LDB: TIME 1628.9 LOAD: AVG 0.119553 MAX 0.164048 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.184 MB LDB: TIME 1628.9 LOAD: AVG 0.119553 MAX 0.164048 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.184 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1628.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1628.9 PRESSURE: 625000 -112.494 -185.797 53.9522 -185.798 -229.82 -28.8994 53.9528 -28.8972 170.554 GPRESSURE: 625000 -45.5445 -224.395 -33.2676 -84.0667 -184.544 -28.4149 134.078 -67.4154 166.769 PRESSAVG: 625000 -40.0383 -1.19871 14.2191 -1.19867 42.1399 9.49314 14.2191 9.49313 7.95377 GPRESSAVG: 625000 -39.7401 -0.966148 13.6369 -1.71814 42.2317 9.40685 14.309 9.17358 7.82521 TIMING: 625000 CPU: 1627.3, 0.00259427/step Wall: 1627.3, 0.00259427/step, 6.7559 hours remaining, 205.738281 MB of memory in use. ENERGY: 625000 586.5574 1859.0096 1722.3587 105.2988 -211837.5368 18090.1271 0.0000 0.0000 34404.2768 -155069.9082 298.3717 -189474.1850 -154978.0836 300.4806 -57.2532 -21.1066 562432.7414 3.3518 3.4389 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 625000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 625000 WRITING COORDINATES TO RESTART FILE AT STEP 625000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 625000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 626000 -81.3943 -190.652 -121.51 -190.652 41.8702 10.9144 -121.509 10.9158 -22.3092 GPRESSURE: 626000 -68.5344 -130.647 -19.8067 -153.902 88.9544 -31.8207 -168.423 51.3919 29.0418 PRESSAVG: 626000 -15.2033 19.4947 7.04215 19.4947 1.26771 1.14929 7.04216 1.14929 6.09817 GPRESSAVG: 626000 -15.496 19.8913 7.66317 19.583 1.39629 1.50677 7.18751 1.54378 6.33443 TIMING: 626000 CPU: 1629.94, 0.0026358/step Wall: 1629.94, 0.0026358/step, 6.86332 hours remaining, 206.011719 MB of memory in use. ENERGY: 626000 615.6905 1759.1287 1737.4262 98.5043 -212146.0703 18275.9624 0.0000 0.0000 34532.9455 -155126.4128 299.4876 -189659.3583 -155028.5562 300.6375 -20.6111 16.4873 561593.8217 -2.6125 -2.5884 PRESSURE: 627000 95.1297 23.9887 138.413 23.9894 283.255 -68.1637 138.413 -68.1641 -36.0443 GPRESSURE: 627000 103.99 58.5426 131.159 47.2721 330.515 -58.7494 115.688 -130.611 15.2673 PRESSAVG: 627000 0.757741 -9.52993 -0.966245 -9.52998 -4.76028 0.449156 -0.966244 0.449201 -3.18287 GPRESSAVG: 627000 0.855521 -10.0984 -1.76096 -9.28535 -4.94641 0.535635 -0.669801 0.396851 -3.40169 TIMING: 627000 CPU: 1632.5, 0.00256793/step Wall: 1632.5, 0.00256793/step, 6.68589 hours remaining, 206.011719 MB of memory in use. ENERGY: 627000 646.5018 1738.2719 1740.0391 102.6998 -211996.6166 18318.6792 0.0000 0.0000 34576.8979 -154873.5268 299.8688 -189450.4247 -154785.1890 300.2494 114.1136 149.9240 561808.5170 -2.3951 -2.4975 PRESSURE: 628000 -289.781 -7.90546 -96.2661 -7.90473 -144.123 33.6765 -96.2662 33.6765 -177.533 GPRESSURE: 628000 -236.34 -26.0485 -156.921 -61.9246 -175.562 -6.03584 0.348305 10.4742 -98.1325 PRESSAVG: 628000 2.2631 -9.37952 8.66489 -9.37953 1.59527 -14.6483 8.66493 -14.6483 -7.16575 GPRESSAVG: 628000 2.37177 -9.43588 9.08222 -9.73457 1.37701 -14.5062 8.49732 -14.6913 -7.02487 TIMING: 628000 CPU: 1635.08, 0.00257426/step Wall: 1635.08, 0.00257426/step, 6.70166 hours remaining, 206.011719 MB of memory in use. ENERGY: 628000 601.1307 1799.4169 1750.3763 112.5271 -212133.1937 18044.0462 0.0000 0.0000 34452.1931 -155373.5034 298.7873 -189825.6965 -155279.0217 299.8571 -203.8125 -170.0117 562944.2564 -1.1025 -1.0920 LDB: ============= START OF LOAD BALANCING ============== 1639 LDB: ============== END OF LOAD BALANCING =============== 1639 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1639 LDB: ============= START OF LOAD BALANCING ============== 1639.26 LDB: Largest compute 5841 load 0.022349 is 18.7% of average load 0.119535 LDB: Average compute 0.001335 is 1.1% of average load 0.119535 LDB: TIME 1639.27 LOAD: AVG 0.119535 MAX 0.161068 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206 MB LDB: TIME 1639.27 LOAD: AVG 0.119535 MAX 0.161068 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.02 MB LDB: TIME 1639.27 LOAD: AVG 0.119535 MAX 0.161068 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.02 MB LDB: ============== END OF LOAD BALANCING =============== 1639.27 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1639.27 PRESSURE: 629000 257.104 62.354 69.8983 62.3537 91.5646 31.5623 69.8979 31.5631 92.5617 GPRESSURE: 629000 285.887 -3.06778 28.4824 115.919 100.787 60.8838 164.43 -39.7553 154.88 PRESSAVG: 629000 -6.61463 -22.0474 -24.5325 -22.0474 -16.0163 10.2436 -24.5325 10.2436 7.8826 GPRESSAVG: 629000 -7.01469 -22.1358 -24.4396 -21.9479 -15.7232 9.83347 -24.8041 10.6162 8.13299 TIMING: 629000 CPU: 1637.66, 0.00258239/step Wall: 1637.66, 0.00258239/step, 6.72212 hours remaining, 206.312500 MB of memory in use. ENERGY: 629000 613.6903 1744.1445 1732.3345 102.8014 -212791.4397 18499.3294 0.0000 0.0000 34559.5438 -155539.5959 299.7183 -190099.1397 -155445.7780 298.8733 147.0769 180.5182 561381.0350 -4.9161 -4.8683 PRESSURE: 630000 257.265 -57.4754 130.958 -57.475 -148.735 49.2038 130.958 49.2045 -75.857 GPRESSURE: 630000 272.572 -93.2673 90.4781 21.9038 -112.996 -0.309579 134.868 85.9863 -36.4712 PRESSAVG: 630000 -3.05558 15.0368 -28.8494 15.0368 26.7052 12.4209 -28.8494 12.4209 -22.6339 GPRESSAVG: 630000 -2.84777 15.5435 -28.5949 14.7931 26.5924 12.3686 -28.8583 12.3169 -22.5567 TIMING: 630000 CPU: 1640.23, 0.00256887/step Wall: 1640.23, 0.00256887/step, 6.6862 hours remaining, 206.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 630000 606.1449 1796.6951 1753.3490 108.9288 -212454.1599 18259.3793 0.0000 0.0000 34378.1074 -155551.5554 298.1448 -189929.6629 -155458.3576 299.2292 10.8910 41.0350 561666.0454 0.3386 0.3960 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 630000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 630000 WRITING COORDINATES TO RESTART FILE AT STEP 630000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 630000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 631000 46.0534 -94.0682 -135.686 -94.0679 -194.195 5.04835 -135.687 5.04931 10.2854 GPRESSURE: 631000 35.0783 -133.784 -101.996 -40.4962 -145.755 -11.3878 -137.372 11.1591 58.7841 PRESSAVG: 631000 23.2143 20.8524 -7.57629 20.8524 -1.85739 2.42709 -7.57627 2.42707 -5.88467 GPRESSAVG: 631000 23.4095 20.4152 -7.89534 21.2448 -1.87684 2.75444 -7.50865 2.10708 -5.97994 TIMING: 631000 CPU: 1642.84, 0.00260964/step Wall: 1642.84, 0.00260964/step, 6.79159 hours remaining, 206.539062 MB of memory in use. ENERGY: 631000 584.3934 1775.0179 1697.9872 100.6395 -212241.1281 18099.5735 0.0000 0.0000 34666.3480 -155317.1686 300.6445 -189983.5166 -155220.1528 298.8072 -45.9520 -17.2977 561677.8833 5.1574 5.1842 PRESSURE: 632000 5.81172 -134.892 -100.744 -134.892 -178.101 69.6319 -100.744 69.6312 178.781 GPRESSURE: 632000 66.1029 -138.319 -118.595 -111.758 -161.188 13.7556 -143.469 127.453 210.698 PRESSAVG: 632000 40.0105 27.6052 -10.6041 27.6052 -27.5619 -9.32805 -10.6041 -9.328 4.70462 GPRESSAVG: 632000 39.9688 27.5813 -10.6578 27.5439 -27.6114 -9.49939 -10.404 -9.04446 4.79336 TIMING: 632000 CPU: 1645.41, 0.00257498/step Wall: 1645.41, 0.00257498/step, 6.70066 hours remaining, 206.539062 MB of memory in use. ENERGY: 632000 640.3407 1769.6795 1736.1281 101.9851 -212619.2135 18467.9096 0.0000 0.0000 34630.0313 -155273.1393 300.3296 -189903.1705 -155183.9417 298.9531 2.1639 38.5378 563135.2325 5.7177 5.7169 LDB: ============= START OF LOAD BALANCING ============== 1649.34 LDB: ============== END OF LOAD BALANCING =============== 1649.34 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1649.34 LDB: ============= START OF LOAD BALANCING ============== 1649.6 LDB: Largest compute 5841 load 0.023238 is 19.4% of average load 0.119532 LDB: Average compute 0.001341 is 1.1% of average load 0.119532 LDB: TIME 1649.6 LOAD: AVG 0.119532 MAX 0.161733 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.301 MB LDB: TIME 1649.6 LOAD: AVG 0.119532 MAX 0.161733 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.48 MB LDB: TIME 1649.6 LOAD: AVG 0.119532 MAX 0.161733 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.48 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1649.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1649.61 PRESSURE: 633000 -395.045 15.5175 -99.4611 15.5172 -5.40677 32.3936 -99.4605 32.3925 -140.763 GPRESSURE: 633000 -358.187 35.7642 -45.6911 -71.1977 13.6583 30.3463 -109.999 -32.7452 -101.241 PRESSAVG: 633000 8.04292 -4.53305 -2.14939 -4.53307 -50.157 3.42271 -2.14935 3.42271 45.1908 GPRESSAVG: 633000 7.93179 -4.37943 -1.98764 -4.97885 -49.9924 3.51376 -2.51051 3.69528 45.4007 TIMING: 633000 CPU: 1648, 0.00258906/step Wall: 1648, 0.00258906/step, 6.73659 hours remaining, 204.621094 MB of memory in use. ENERGY: 633000 605.5516 1744.0174 1733.5636 96.2378 -212386.6035 18287.5728 0.0000 0.0000 34538.8686 -155380.7917 299.5390 -189919.6603 -155285.6034 298.9273 -180.4049 -148.5898 564239.1520 1.0256 1.1134 PRESSURE: 634000 -221.832 -57.2195 25.3651 -57.2203 -55.5206 85.5889 25.3637 85.588 -16.1346 GPRESSURE: 634000 -192.871 -1.20486 63.2008 -149.301 -19.8123 152.592 33.7292 112.858 21.1838 PRESSAVG: 634000 -3.21032 -6.36958 0.327113 -6.3696 -13.5732 -25.9814 0.327161 -25.9814 3.79939 GPRESSAVG: 634000 -3.08696 -6.43228 0.34577 -6.11504 -13.4971 -25.7199 0.587328 -26.2165 3.4115 TIMING: 634000 CPU: 1650.57, 0.00257216/step Wall: 1650.57, 0.00257216/step, 6.69189 hours remaining, 204.621094 MB of memory in use. ENERGY: 634000 587.2049 1771.7877 1723.6864 113.9551 -212397.8779 18104.0878 0.0000 0.0000 34637.9238 -155459.2323 300.3980 -190097.1560 -155364.7005 298.8724 -97.8291 -63.8333 562044.5810 -4.3280 -4.3909 PRESSURE: 635000 235.594 124.482 -55.7172 124.482 19.3137 -55.6541 -55.7181 -55.655 23.1511 GPRESSURE: 635000 233.828 142.377 12.061 107.088 48.0259 -143.964 -108.97 18.4308 87.1036 PRESSAVG: 635000 -16.8946 -1.87692 -11.4254 -1.87692 26.2248 -19.4713 -11.4255 -19.4712 -5.14745 GPRESSAVG: 635000 -16.7812 -2.10232 -11.6512 -1.759 26.0781 -20.3565 -11.3741 -18.5872 -5.00122 TIMING: 635000 CPU: 1653.15, 0.00257556/step Wall: 1653.15, 0.00257556/step, 6.70004 hours remaining, 204.621094 MB of memory in use. ENERGY: 635000 592.2574 1785.8997 1731.2362 103.8180 -212221.3090 18409.2879 0.0000 0.0000 34400.4066 -155198.4034 298.3382 -189598.8099 -155099.7899 299.3724 92.6862 122.9860 561790.9007 1.3942 1.4319 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 635000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 635000 WRITING COORDINATES TO RESTART FILE AT STEP 635000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 635000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 636000 135.282 17.212 -80.6264 17.2111 -84.8871 -181.803 -80.6263 -181.804 -110.577 GPRESSURE: 636000 121.907 34.3662 -96.237 33.9219 -38.897 -253.549 -106.074 -195.931 -35.6045 PRESSAVG: 636000 -20.4223 23.8962 -8.09701 23.8962 -39.0374 1.14915 -8.09701 1.14916 42.4888 GPRESSAVG: 636000 -20.7057 23.7745 -7.98163 23.7851 -39.1907 1.46181 -8.32049 0.217219 42.736 TIMING: 636000 CPU: 1655.74, 0.00258818/step Wall: 1655.74, 0.00258818/step, 6.73214 hours remaining, 204.621094 MB of memory in use. ENERGY: 636000 591.4541 1767.8803 1703.6435 98.5718 -212670.7730 18382.9338 0.0000 0.0000 34699.1117 -155427.1779 300.9287 -190126.2896 -155335.8761 299.4838 -20.0606 15.8017 560163.8901 -5.6570 -5.7201 LDB: ============= START OF LOAD BALANCING ============== 1659.66 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 1659.66 LDB: =============== DONE WITH MIGRATION ================ 1659.66 LDB: ============= START OF LOAD BALANCING ============== 1659.92 LDB: Largest compute 5841 load 0.023354 is 19.5% of average load 0.119590 LDB: Average compute 0.001338 is 1.1% of average load 0.119590 LDB: TIME 1659.93 LOAD: AVG 0.11959 MAX 0.161952 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.906 MB LDB: TIME 1659.93 LOAD: AVG 0.11959 MAX 0.161952 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.016 MB LDB: TIME 1659.93 LOAD: AVG 0.11959 MAX 0.161952 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.016 MB LDB: ============== END OF LOAD BALANCING =============== 1659.93 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1659.93 PRESSURE: 637000 -100.487 -216.216 0.332771 -216.216 -109.35 27.6475 0.331698 27.6483 124.49 GPRESSURE: 637000 -53.5028 -159.27 27.5889 -176.089 -66.0905 72.6886 -112.17 39.978 139.636 PRESSAVG: 637000 43.9693 7.53292 28.4835 7.5329 -22.9474 -34.1101 28.4836 -34.1101 -25.1757 GPRESSAVG: 637000 44.465 7.63138 28.2565 7.52413 -23.0219 -34.2037 28.3581 -34.1316 -25.5052 TIMING: 637000 CPU: 1658.32, 0.00258305/step Wall: 1658.32, 0.00258305/step, 6.71808 hours remaining, 206.933594 MB of memory in use. ENERGY: 637000 611.8221 1846.5939 1711.2990 107.3301 -212330.3989 18200.2209 0.0000 0.0000 34389.0892 -155464.0438 298.2400 -189853.1330 -155367.4913 299.3182 -28.4492 6.6808 560243.6250 -1.3846 -1.3540 PRESSURE: 638000 37.3776 11.0743 -142.292 11.0748 -91.4364 53.0396 -142.292 53.0398 -176.765 GPRESSURE: 638000 117.184 -5.33811 -151.171 35.8129 -67.068 25.3605 -149.338 42.2267 -181.582 PRESSAVG: 638000 -2.26885 9.46425 -3.46179 9.46421 9.76633 -0.910916 -3.46181 -0.910919 15.3451 GPRESSAVG: 638000 -2.51844 9.45052 -3.57185 9.54716 10.1612 -1.63182 -3.72216 0.121932 15.3125 TIMING: 638000 CPU: 1660.89, 0.00256799/step Wall: 1660.89, 0.00256799/step, 6.6782 hours remaining, 207.312500 MB of memory in use. ENERGY: 638000 603.0704 1815.4068 1744.5724 97.7125 -212371.6792 18189.4763 0.0000 0.0000 34654.3242 -155267.1168 300.5403 -189921.4409 -155173.5330 299.5181 -76.9413 -43.8222 561384.0195 7.6142 7.6517 PRESSURE: 639000 -59.1638 271.585 99.2518 271.586 -258.457 148.996 99.2505 148.996 213.217 GPRESSURE: 639000 -45.2252 296.233 58.7218 237.883 -190.976 133.819 89.0394 230.669 222.555 PRESSAVG: 639000 29.4427 -4.88181 -15.5764 -4.88177 -19.4294 8.60554 -15.5764 8.60555 -12.1804 GPRESSAVG: 639000 29.3717 -4.67089 -15.1873 -5.43075 -19.3914 9.0691 -15.9778 7.92684 -12.0113 TIMING: 639000 CPU: 1663.46, 0.00257015/step Wall: 1663.46, 0.00257015/step, 6.68309 hours remaining, 207.312500 MB of memory in use. ENERGY: 639000 596.3374 1801.9018 1716.9564 96.9548 -212031.8136 18163.3348 0.0000 0.0000 34527.8071 -155128.5212 299.4430 -189656.3283 -155048.2304 299.5487 -34.8012 -4.5487 562958.5018 -0.7223 -0.6770 PRESSURE: 640000 60.4 245.291 14.068 245.29 -72.7887 -102.266 14.0689 -102.266 -129.198 GPRESSURE: 640000 93.5554 210.264 -55.316 209.55 -77.3942 -37.9544 77.0352 -127.878 -50.8007 PRESSAVG: 640000 -18.9046 12.7246 -8.83032 12.7246 32.6506 -12.5254 -8.83032 -12.5254 -12.3209 GPRESSAVG: 640000 -18.7475 12.9402 -8.58896 12.7153 32.665 -12.7147 -8.57357 -12.1939 -12.2479 TIMING: 640000 CPU: 1666.03, 0.00257223/step Wall: 1666.03, 0.00257223/step, 6.68779 hours remaining, 207.312500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 640000 620.0434 1790.7528 1747.4189 97.9558 -211973.0411 18140.3385 0.0000 0.0000 34775.6346 -154800.8971 301.5923 -189576.5317 -154700.0734 300.0272 -47.1955 -11.5465 562509.7733 0.4750 0.5565 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 640000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 640000 WRITING COORDINATES TO RESTART FILE AT STEP 640000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 640000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 1670.02 LDB: ============== END OF LOAD BALANCING =============== 1670.02 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1670.02 LDB: ============= START OF LOAD BALANCING ============== 1670.28 LDB: Largest compute 5841 load 0.023973 is 20.1% of average load 0.119552 LDB: Average compute 0.001343 is 1.1% of average load 0.119552 LDB: TIME 1670.28 LOAD: AVG 0.119552 MAX 0.162159 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.996 MB LDB: TIME 1670.28 LOAD: AVG 0.119552 MAX 0.162159 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.199 MB LDB: TIME 1670.28 LOAD: AVG 0.119552 MAX 0.162159 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.199 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1670.28 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1670.29 PRESSURE: 641000 123.813 12.3658 39.6789 12.3653 -42.3802 19.9959 39.6789 19.9961 97.8445 GPRESSURE: 641000 135.126 -101.351 30.3219 50.8399 53.7418 2.1691 110.947 73.8597 90.1664 PRESSAVG: 641000 -1.14791 2.37182 5.59048 2.37178 -4.26571 -6.90524 5.59046 -6.90526 2.1833 GPRESSAVG: 641000 -1.37402 1.93705 5.77928 2.73843 -4.06147 -6.79783 5.47255 -7.0498 2.04758 TIMING: 641000 CPU: 1668.68, 0.00264908/step Wall: 1668.68, 0.00264908/step, 6.88688 hours remaining, 206.250000 MB of memory in use. ENERGY: 641000 600.4664 1731.7812 1734.0633 102.3944 -212116.4752 18290.1849 0.0000 0.0000 34599.0031 -155058.5819 300.0605 -189657.5850 -154967.1422 299.9839 59.7592 93.0113 561369.3769 -1.0768 -1.1293 PRESSURE: 642000 -177.65 190.785 95.0785 190.785 131.331 164.576 95.0782 164.578 -35.2561 GPRESSURE: 642000 -130.988 192.843 7.70961 177.175 163.568 203.621 152.416 107.737 -23.2976 PRESSAVG: 642000 11.1723 39.3063 16.795 39.3062 -14.4064 6.33792 16.795 6.33793 17.0299 GPRESSAVG: 642000 11.4354 38.9739 16.6734 39.2493 -14.4779 6.36541 16.9841 5.92284 17.0368 TIMING: 642000 CPU: 1671.26, 0.00257864/step Wall: 1671.26, 0.00257864/step, 6.70303 hours remaining, 206.335938 MB of memory in use. ENERGY: 642000 622.2585 1762.6526 1720.5449 97.5820 -212009.3822 18107.0217 0.0000 0.0000 34496.1006 -155203.2218 299.1681 -189699.3224 -155106.7348 299.4075 -27.1916 3.0941 561160.5239 4.5986 4.6648 PRESSURE: 643000 -135.48 6.60975 -124.189 6.60955 -60.304 52.4314 -124.188 52.4314 26.7804 GPRESSURE: 643000 -131.201 26.7158 -84.486 -16.0355 -12.3984 72.2557 -203.132 102.621 61.9473 PRESSAVG: 643000 -12.3826 18.086 -6.49331 18.0859 5.81089 9.15952 -6.49329 9.15958 3.95148 GPRESSAVG: 643000 -12.6282 18.6782 -6.80058 18.0553 5.85769 9.14456 -6.86273 9.64761 4.14901 TIMING: 643000 CPU: 1673.83, 0.00257149/step Wall: 1673.83, 0.00257149/step, 6.68374 hours remaining, 206.335938 MB of memory in use. ENERGY: 643000 606.6579 1765.6887 1739.4433 118.5410 -212135.5364 18217.1532 0.0000 0.0000 34491.4984 -155196.5539 299.1282 -189688.0522 -155107.9759 299.1527 -56.3346 -27.2175 563462.8063 -0.8734 -0.8738 PRESSURE: 644000 -48.5659 -28.3601 -5.41056 -28.3591 125.715 61.8122 -5.41117 61.8119 -170.688 GPRESSURE: 644000 -10.2572 32.9248 26.4565 -27.7905 145.595 54.3602 -81.1367 80.3142 -126.148 PRESSAVG: 644000 -6.62735 43.6731 -20.3308 43.6731 33.7871 11.1644 -20.3307 11.1644 -52.0447 GPRESSAVG: 644000 -6.50585 43.6569 -20.4294 43.6982 33.5689 11.3048 -19.9588 11.0798 -51.9562 TIMING: 644000 CPU: 1676.41, 0.0025738/step Wall: 1676.41, 0.0025738/step, 6.68902 hours remaining, 206.335938 MB of memory in use. ENERGY: 644000 604.6927 1787.8762 1752.7225 99.5550 -212495.7349 18275.8164 0.0000 0.0000 34655.5642 -155319.5080 300.5510 -189975.0721 -155226.4375 299.5552 -31.1798 3.0634 561410.9680 -8.2950 -8.2977 LDB: ============= START OF LOAD BALANCING ============== 1680.33 LDB: ============== END OF LOAD BALANCING =============== 1680.33 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1680.33 LDB: ============= START OF LOAD BALANCING ============== 1680.59 LDB: Largest compute 5841 load 0.024778 is 20.7% of average load 0.119551 LDB: Average compute 0.001338 is 1.1% of average load 0.119551 LDB: TIME 1680.6 LOAD: AVG 0.119551 MAX 0.164785 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.996 MB LDB: TIME 1680.6 LOAD: AVG 0.119551 MAX 0.164785 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.02 MB LDB: TIME 1680.6 LOAD: AVG 0.119551 MAX 0.164785 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.02 MB LDB: ============== END OF LOAD BALANCING =============== 1680.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1680.6 PRESSURE: 645000 50.7927 33.9129 82.1619 33.9129 -25.4214 79.8519 82.1618 79.8518 -243.063 GPRESSURE: 645000 104.179 5.36282 54.9176 79.9986 16.5034 66.1776 91.97 97.1774 -236.111 PRESSAVG: 645000 1.86538 11.5301 -6.10412 11.5301 -2.67592 37.4823 -6.10414 37.4823 13.3273 GPRESSAVG: 645000 1.99946 11.6566 -6.24144 10.9718 -2.74858 37.96 -6.35333 37.662 13.4898 TIMING: 645000 CPU: 1678.99, 0.00258811/step Wall: 1678.99, 0.00258811/step, 6.7255 hours remaining, 205.539062 MB of memory in use. ENERGY: 645000 625.7114 1826.2115 1700.6815 114.6361 -212839.2582 18338.7443 0.0000 0.0000 34600.9601 -155632.3132 300.0775 -190233.2733 -155547.2464 299.1895 -72.5638 -38.4761 562543.4484 4.1722 4.2469 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 645000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 645000 WRITING COORDINATES TO RESTART FILE AT STEP 645000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 645000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 646000 -113.605 75.0509 -125.375 75.0508 -18.5749 -107.074 -125.377 -107.074 -294.363 GPRESSURE: 646000 -73.748 115.877 -72.8222 87.3392 4.80535 -69.1472 -191.566 9.49024 -270.067 PRESSAVG: 646000 11.3056 -3.18313 3.08649 -3.18312 -36.455 4.63553 3.08648 4.63551 43.9043 GPRESSAVG: 646000 11.1444 -3.25718 3.30366 -2.95212 -36.1739 4.35995 2.95023 5.12285 43.8694 TIMING: 646000 CPU: 1681.63, 0.00264131/step Wall: 1681.63, 0.00264131/step, 6.86301 hours remaining, 205.539062 MB of memory in use. ENERGY: 646000 602.1105 1821.3635 1734.9459 123.4502 -212840.0997 18295.3814 0.0000 0.0000 34494.9170 -155767.9312 299.1578 -190262.8482 -155671.3455 298.1001 -142.1809 -113.0033 561839.1841 6.2516 6.2799 PRESSURE: 647000 10.9453 198.327 -113.339 198.327 185.13 -36.7166 -113.339 -36.7165 -30.9503 GPRESSURE: 647000 63.9667 213.799 -75.565 213.582 214.149 -7.64913 -133.772 -49.3939 -5.66532 PRESSAVG: 647000 -16.4306 8.796 -1.83448 8.79602 45.6914 24.017 -1.83449 24.017 -6.68166 GPRESSAVG: 647000 -16.1871 8.87494 -2.08279 8.74527 45.5259 24.018 -1.64952 23.4178 -6.75708 TIMING: 647000 CPU: 1684.21, 0.00257585/step Wall: 1684.21, 0.00257585/step, 6.69219 hours remaining, 205.539062 MB of memory in use. ENERGY: 647000 594.0196 1817.5279 1717.5924 104.1310 -212772.9622 18434.1220 0.0000 0.0000 34478.0029 -155627.5663 299.0111 -190105.5693 -155533.1687 298.0753 55.0418 90.8168 560701.9304 7.5264 7.5272 PRESSURE: 648000 263.052 -46.8776 158.046 -46.8781 11.0697 42.2683 158.046 42.2677 292.917 GPRESSURE: 648000 305.442 -25.127 90.9294 -32.3096 56.8278 -19.7842 75.023 44.515 303.251 PRESSAVG: 648000 15.0751 -7.93476 34.012 -7.93472 -26.5292 20.8561 34.012 20.8562 16.6914 GPRESSAVG: 648000 15.2702 -8.32872 34.1347 -7.99571 -26.4296 20.6213 33.8445 21.1195 16.4205 TIMING: 648000 CPU: 1686.78, 0.00257251/step Wall: 1686.78, 0.00257251/step, 6.68281 hours remaining, 205.539062 MB of memory in use. ENERGY: 648000 589.5489 1771.8005 1733.5671 103.9427 -212979.3648 18550.4928 0.0000 0.0000 34599.8010 -155630.2117 300.0674 -190230.0127 -155540.8710 298.4889 189.0129 221.8403 559843.9302 1.7458 1.7537 LDB: ============= START OF LOAD BALANCING ============== 1690.71 LDB: ============== END OF LOAD BALANCING =============== 1690.71 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1690.71 LDB: ============= START OF LOAD BALANCING ============== 1690.97 LDB: Largest compute 5840 load 0.024233 is 20.3% of average load 0.119600 LDB: Average compute 0.001344 is 1.1% of average load 0.119600 LDB: TIME 1690.97 LOAD: AVG 0.1196 MAX 0.162832 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.184 MB LDB: TIME 1690.97 LOAD: AVG 0.1196 MAX 0.162832 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.387 MB LDB: TIME 1690.97 LOAD: AVG 0.1196 MAX 0.162832 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.387 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1690.97 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1690.98 PRESSURE: 649000 64.4308 38.0347 -127.801 38.0352 71.6016 -81.642 -127.8 -81.6413 -216.149 GPRESSURE: 649000 49.191 68.3578 -146.008 -51.0211 152.103 -44.9074 -22.459 -98.4525 -176.159 PRESSAVG: 649000 -6.53721 16.9677 2.77112 16.9677 38.6364 28.9355 2.77116 28.9355 -15.3066 GPRESSAVG: 649000 -6.64245 17.2799 3.10906 17.1395 38.689 29.3556 2.73511 28.9312 -15.3544 TIMING: 649000 CPU: 1689.37, 0.002591/step Wall: 1689.37, 0.002591/step, 6.73013 hours remaining, 206.019531 MB of memory in use. ENERGY: 649000 569.4259 1769.2069 1743.4086 106.1107 -212641.2697 18338.9609 0.0000 0.0000 34543.9511 -155570.2057 299.5831 -190114.1567 -155483.3579 298.6621 -26.7056 8.3784 561998.1183 5.5975 5.5641 PRESSURE: 650000 193.439 174.659 204.296 174.658 103.665 -24.1985 204.296 -24.2002 -19.1258 GPRESSURE: 650000 167.182 150.305 131.942 164.044 138.433 16.7584 178.253 -29.8839 61.3225 PRESSAVG: 650000 -28.7868 -9.4104 -11.6514 -9.4104 6.29279 -7.12227 -11.6514 -7.12231 6.33871 GPRESSAVG: 650000 -29.0298 -9.52517 -12.1045 -9.46209 6.1417 -7.19925 -11.3844 -7.23533 6.44022 TIMING: 650000 CPU: 1691.96, 0.00258341/step Wall: 1691.96, 0.00258341/step, 6.7097 hours remaining, 206.222656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 650000 582.7890 1813.1338 1723.0228 96.5979 -212687.5065 18356.4052 0.0000 0.0000 34517.5612 -155597.9965 299.3542 -190115.5576 -155509.4289 298.8089 92.6592 122.3126 559401.2759 -5.3851 -5.4826 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 650000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 650000 WRITING COORDINATES TO RESTART FILE AT STEP 650000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 650000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 651000 47.303 -89.7374 -15.6048 -89.7373 79.6851 90.3858 -15.6042 90.3875 -264.617 GPRESSURE: 651000 81.9283 26.6075 57.8166 -218.207 95.0776 122.467 -40.5217 128.629 -217.915 PRESSAVG: 651000 19.9484 -28.3445 -19.5411 -28.3445 -10.812 -7.64968 -19.5411 -7.64969 5.64093 GPRESSAVG: 651000 20.0066 -28.1568 -19.7044 -28.4279 -10.7285 -7.86618 -19.7836 -7.36463 5.47419 TIMING: 651000 CPU: 1694.55, 0.00259299/step Wall: 1694.55, 0.00259299/step, 6.73385 hours remaining, 206.417969 MB of memory in use. ENERGY: 651000 637.9656 1784.8579 1740.8008 110.6957 -212370.1338 18255.8436 0.0000 0.0000 34648.3797 -155191.5906 300.4887 -189839.9703 -155098.3187 298.7607 -45.8764 -13.6365 561854.6452 4.9258 4.9174 PRESSURE: 652000 -29.2127 33.7217 -74.5885 33.7205 240.907 -67.3156 -74.5887 -67.3162 -51.9677 GPRESSURE: 652000 22.0309 29.4801 -52.8518 0.353365 221.095 13.4174 12.921 -52.5309 -2.06032 PRESSAVG: 652000 -16.8906 -4.94413 -11.929 -4.94408 11.8196 3.03862 -11.929 3.03863 -4.98031 GPRESSAVG: 652000 -16.9477 -5.13665 -11.9181 -4.83631 11.8638 2.70106 -11.4719 3.06513 -4.97336 TIMING: 652000 CPU: 1697.12, 0.00257473/step Wall: 1697.12, 0.00257473/step, 6.68572 hours remaining, 206.417969 MB of memory in use. ENERGY: 652000 608.1880 1781.4641 1744.6068 115.2570 -213030.6427 18549.1628 0.0000 0.0000 34516.4541 -155715.5098 299.3446 -190231.9639 -155629.8742 298.8197 53.2423 80.3551 563371.4357 -3.3504 -3.3524 LDB: ============= START OF LOAD BALANCING ============== 1701.05 LDB: ============== END OF LOAD BALANCING =============== 1701.05 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1701.05 LDB: ============= START OF LOAD BALANCING ============== 1701.31 LDB: Largest compute 5840 load 0.025008 is 20.9% of average load 0.119567 LDB: Average compute 0.001336 is 1.1% of average load 0.119567 LDB: TIME 1701.32 LOAD: AVG 0.119567 MAX 0.160864 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.508 MB LDB: TIME 1701.32 LOAD: AVG 0.119567 MAX 0.160864 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.531 MB LDB: TIME 1701.32 LOAD: AVG 0.119567 MAX 0.160864 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.531 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1701.32 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1701.32 PRESSURE: 653000 257.093 163.439 -20.2466 163.438 120.746 3.65836 -20.2449 3.65784 -9.21088 GPRESSURE: 653000 335.144 129.365 -19.377 181.373 117.036 -29.155 -43.9766 -13.5366 18.6314 PRESSAVG: 653000 -16.3083 5.48523 6.43719 5.48523 -19.1137 7.14925 6.43718 7.14924 27.4441 GPRESSAVG: 653000 -16.5171 5.49676 6.35435 5.42596 -19.043 7.36085 6.70918 7.62645 27.7037 TIMING: 653000 CPU: 1699.72, 0.0025976/step Wall: 1699.72, 0.0025976/step, 6.74439 hours remaining, 206.062500 MB of memory in use. ENERGY: 653000 618.5462 1793.9623 1712.5283 108.4877 -212821.1570 18452.0515 0.0000 0.0000 34393.0444 -155742.5365 298.2743 -190135.5809 -155648.9381 297.7594 122.8762 156.9372 561526.8476 -2.6593 -2.6188 PRESSURE: 654000 -90.1728 78.3157 -1.15139 78.3157 -313.784 -75.2809 -1.15054 -75.2803 -124.138 GPRESSURE: 654000 -42.2811 40.6213 69.9497 100.619 -315.896 -59.0546 37.3351 -54.7693 -91.6953 PRESSAVG: 654000 4.26284 -4.07024 4.70271 -4.0702 2.48901 4.37084 4.70272 4.37085 -5.41045 GPRESSAVG: 654000 4.27536 -4.10147 4.61617 -3.73869 2.43629 4.39382 4.83814 3.89537 -5.3044 TIMING: 654000 CPU: 1702.3, 0.00258129/step Wall: 1702.3, 0.00258129/step, 6.70132 hours remaining, 206.062500 MB of memory in use. ENERGY: 654000 638.4759 1843.6059 1722.7070 104.8348 -212439.0274 18233.0011 0.0000 0.0000 34537.5148 -155358.8880 299.5272 -189896.4028 -155263.0997 298.8176 -176.0316 -149.9574 562614.9156 0.4471 0.4691 PRESSURE: 655000 -23.827 -162.432 46.875 -162.433 -203.013 -59.0562 46.8745 -59.0552 -140.184 GPRESSURE: 655000 0.167201 -122.229 -1.86098 -163.688 -137.221 -45.3151 39.262 -20.6121 -131.135 PRESSAVG: 655000 25.1636 -4.78593 38.4963 -4.78597 -28.122 -22.209 38.4963 -22.209 -0.232197 GPRESSAVG: 655000 25.3957 -4.49439 38.5797 -5.06206 -28.0467 -22.1237 37.7172 -22.0273 -0.461559 TIMING: 655000 CPU: 1704.88, 0.00258032/step Wall: 1704.88, 0.00258032/step, 6.69808 hours remaining, 206.062500 MB of memory in use. ENERGY: 655000 645.2360 1782.3228 1731.4811 104.1039 -212156.0470 18033.2933 0.0000 0.0000 34441.8608 -155417.7491 298.6977 -189859.6099 -155322.0204 299.0729 -122.3412 -89.3961 562515.3489 -1.0635 -1.0376 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 655000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 655000 WRITING COORDINATES TO RESTART FILE AT STEP 655000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 655000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 656000 -2.1768 18.8305 14.2698 18.8308 -162.484 -34.464 14.2703 -34.4614 120.057 GPRESSURE: 656000 47.621 -4.10248 -39.152 18.4716 -153.481 -37.7152 28.7088 -104.215 152.869 PRESSAVG: 656000 -43.3804 -1.42335 -35.5504 -1.42332 13.0199 4.70002 -35.5504 4.70001 11.7418 GPRESSAVG: 656000 -43.6404 -1.55059 -35.7574 -1.36265 12.8667 4.33477 -35.1653 4.62598 11.9364 TIMING: 656000 CPU: 1707.56, 0.00267741/step Wall: 1707.56, 0.00267741/step, 6.94938 hours remaining, 206.062500 MB of memory in use. ENERGY: 656000 597.5728 1863.0279 1748.3822 101.1108 -212269.4814 18179.5113 0.0000 0.0000 34537.3645 -155242.5120 299.5259 -189779.8765 -155145.0944 299.3585 -14.8679 15.6696 559865.5444 -6.2062 -6.2791 LDB: ============= START OF LOAD BALANCING ============== 1711.49 LDB: ============== END OF LOAD BALANCING =============== 1711.49 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1711.49 LDB: ============= START OF LOAD BALANCING ============== 1711.75 LDB: Largest compute 5840 load 0.024285 is 20.3% of average load 0.119598 LDB: Average compute 0.001337 is 1.1% of average load 0.119598 LDB: TIME 1711.75 LOAD: AVG 0.119598 MAX 0.163035 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.727 MB LDB: TIME 1711.75 LOAD: AVG 0.119598 MAX 0.163035 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.746 MB LDB: TIME 1711.75 LOAD: AVG 0.119598 MAX 0.163035 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.746 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1711.75 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1711.76 PRESSURE: 657000 -83.5387 -101.421 -172.061 -101.422 189.275 -97.1862 -172.063 -97.1857 11.9202 GPRESSURE: 657000 -52.9255 -131.373 -163.88 45.8635 229.012 -14.2608 -193.712 -202.97 45.904 PRESSAVG: 657000 5.3174 5.54544 -25.5682 5.54546 -26.8666 -7.4112 -25.5682 -7.41121 30.4092 GPRESSAVG: 657000 5.59334 5.56286 -25.5761 5.75434 -26.9742 -6.90947 -26.0193 -7.84897 30.3443 TIMING: 657000 CPU: 1710.15, 0.00258708/step Wall: 1710.15, 0.00258708/step, 6.71419 hours remaining, 207.011719 MB of memory in use. ENERGY: 657000 628.2162 1751.3480 1713.0710 100.6122 -212716.9962 18517.7643 0.0000 0.0000 34648.9566 -155357.0279 300.4937 -190005.9845 -155265.9790 299.0990 39.2188 73.9969 561696.8887 2.9533 2.9878 PRESSURE: 658000 -257.032 125.113 77.5197 125.114 46.8597 -56.0455 77.5202 -56.0461 90.4994 GPRESSURE: 658000 -227.075 94.4552 43.3744 113.126 61.5069 35.8322 177.999 4.17674 146.693 PRESSAVG: 658000 16.4273 -13.4438 2.91152 -13.4438 -1.9636 8.26908 2.91152 8.26914 -10.2598 GPRESSAVG: 658000 16.3086 -13.3932 3.0897 -13.7251 -1.86386 8.01135 3.18937 8.6677 -10.3259 TIMING: 658000 CPU: 1712.73, 0.00257724/step Wall: 1712.73, 0.00257724/step, 6.68793 hours remaining, 207.214844 MB of memory in use. ENERGY: 658000 561.6815 1824.0366 1723.8856 92.2121 -212216.5478 18105.3993 0.0000 0.0000 34513.6708 -155395.6618 299.3205 -189909.3326 -155300.2818 299.6982 -39.8909 -6.2917 559799.5896 1.4013 1.3729 PRESSURE: 659000 -41.3391 26.3279 -16.8504 26.3267 64.5936 -109.975 -16.8503 -109.975 -119.367 GPRESSURE: 659000 0.408629 98.6859 16.2649 4.20749 63.1876 -81.6167 -71.7869 -42.593 -63.2331 PRESSAVG: 659000 -32.1954 29.3688 11.6554 29.3688 -14.566 4.85961 11.6554 4.8596 42.3669 GPRESSAVG: 659000 -32.1749 29.6066 11.8349 29.0859 -14.5453 4.64113 10.9641 5.32852 42.4313 TIMING: 659000 CPU: 1715.31, 0.00257982/step Wall: 1715.31, 0.00257982/step, 6.69392 hours remaining, 207.214844 MB of memory in use. ENERGY: 659000 580.1430 1803.9975 1704.1860 108.3561 -212431.5683 18334.6668 0.0000 0.0000 34690.0350 -155210.1839 300.8500 -189900.2189 -155119.5366 299.8931 -32.0376 0.1211 563733.8592 -1.4649 -1.4296 PRESSURE: 660000 -61.5518 63.8195 1.44068 63.8187 -283.296 185.423 1.44066 185.424 -65.5244 GPRESSURE: 660000 -1.11799 32.4506 -1.91072 -24.4732 -250.021 211.175 33.256 154.424 -62.198 PRESSAVG: 660000 -23.4084 4.01632 -3.14749 4.01628 -6.56027 -9.96802 -3.14748 -9.96806 34.6823 GPRESSAVG: 660000 -23.5819 3.48578 -3.46903 4.70557 -6.492 -9.8441 -2.83789 -10.1399 34.6951 TIMING: 660000 CPU: 1717.9, 0.00259113/step Wall: 1717.9, 0.00259113/step, 6.72254 hours remaining, 207.214844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 660000 604.4596 1799.2137 1727.2766 91.6413 -211694.7723 17975.2295 0.0000 0.0000 34381.2405 -155115.7111 298.1719 -189496.9516 -155027.8058 299.6691 -136.7907 -104.4458 562272.8646 1.5712 1.5404 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 660000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 660000 WRITING COORDINATES TO RESTART FILE AT STEP 660000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 660000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 1721.87 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 1721.87 LDB: =============== DONE WITH MIGRATION ================ 1721.87 LDB: ============= START OF LOAD BALANCING ============== 1722.13 LDB: Largest compute 5840 load 0.024610 is 20.6% of average load 0.119618 LDB: Average compute 0.001336 is 1.1% of average load 0.119618 LDB: TIME 1722.14 LOAD: AVG 0.119618 MAX 0.163975 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.344 MB LDB: TIME 1722.14 LOAD: AVG 0.119618 MAX 0.163975 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.422 MB LDB: TIME 1722.14 LOAD: AVG 0.119618 MAX 0.163975 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.422 MB LDB: ============== END OF LOAD BALANCING =============== 1722.14 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1722.14 PRESSURE: 661000 0.989182 234.399 -61.3607 234.399 26.3313 97.6537 -61.3604 97.6544 288.978 GPRESSURE: 661000 49.807 277.986 -40.3132 229.296 9.70679 50.0186 -88.6973 86.444 355.414 PRESSAVG: 661000 -20.0097 -6.89237 -25.0334 -6.89236 8.33248 -0.745485 -25.0334 -0.745529 22.9861 GPRESSAVG: 661000 -20.0529 -6.44936 -24.8738 -7.55175 8.51215 -0.566529 -25.3044 -0.722711 22.7828 TIMING: 661000 CPU: 1720.54, 0.00264257/step Wall: 1720.54, 0.00264257/step, 6.85527 hours remaining, 207.089844 MB of memory in use. ENERGY: 661000 576.2271 1806.9032 1718.4071 96.6871 -212485.3504 18445.7806 0.0000 0.0000 34570.4313 -155270.9140 299.8127 -189841.3453 -155182.2151 300.0151 105.4330 138.3092 561421.8937 3.7696 3.7473 PRESSURE: 662000 -393.89 -88.1534 -136.164 -88.1533 -46.3499 -114.416 -136.166 -114.417 155.307 GPRESSURE: 662000 -354.572 11.7385 -153.149 -77.6004 3.1353 -177.065 -202.498 -27.6017 160.611 PRESSAVG: 662000 -44.9744 -31.172 2.47669 -31.172 8.86669 -17.4809 2.47669 -17.481 27.788 GPRESSAVG: 662000 -45.1098 -31.0487 2.33099 -31.0359 9.08968 -17.6788 3.06764 -17.6691 27.6416 TIMING: 662000 CPU: 1723.12, 0.00258237/step Wall: 1723.12, 0.00258237/step, 6.69838 hours remaining, 207.089844 MB of memory in use. ENERGY: 662000 631.8725 1825.5413 1686.2182 91.9734 -212449.7247 18341.0677 0.0000 0.0000 34354.7793 -155518.2723 297.9425 -189873.0516 -155425.8424 298.3045 -94.9777 -63.6085 562843.2265 -2.7732 -2.7928 PRESSURE: 663000 -0.572073 167.109 129.485 167.109 109.814 95.6293 129.485 95.6292 -181.035 GPRESSURE: 663000 32.623 226.006 183.259 102.09 127.615 83.3504 100.394 138.664 -138.616 PRESSAVG: 663000 -13.6182 4.8565 -14.6101 4.85646 21.3207 -17.4913 -14.61 -17.4913 -20.0397 GPRESSAVG: 663000 -13.418 4.44322 -14.3196 4.67363 20.8539 -17.6024 -15.2738 -16.8357 -19.9715 TIMING: 663000 CPU: 1725.7, 0.00257356/step Wall: 1725.7, 0.00257356/step, 6.67481 hours remaining, 207.156250 MB of memory in use. ENERGY: 663000 575.3280 1807.1044 1740.6402 94.6036 -212348.6673 18278.4802 0.0000 0.0000 34364.5027 -155488.0082 298.0268 -189852.5109 -155390.6013 298.6930 -23.9308 7.2071 562026.3226 -4.1124 -4.1785 PRESSURE: 664000 -20.3357 -235.997 -140.296 -235.998 -164.053 -138.053 -140.297 -138.053 27.4881 GPRESSURE: 664000 15.2399 -162.017 -130.864 -183.86 -132.057 -151.508 -130.285 -142.182 46.7965 PRESSAVG: 664000 26.4441 8.04843 -11.8719 8.04843 -28.2101 -19.9556 -11.8719 -19.9556 -6.79602 GPRESSAVG: 664000 26.1789 8.62109 -12.379 8.34999 -27.7049 -20.0578 -11.4412 -20.5258 -6.97866 TIMING: 664000 CPU: 1728.27, 0.00257149/step Wall: 1728.27, 0.00257149/step, 6.66873 hours remaining, 207.359375 MB of memory in use. ENERGY: 664000 630.2545 1801.4720 1728.8399 118.3052 -212053.8169 18091.2592 0.0000 0.0000 34466.3034 -155217.3827 298.9097 -189683.6862 -155122.6354 299.3455 -52.3001 -23.3400 562732.9270 -2.8540 -2.8349 LDB: ============= START OF LOAD BALANCING ============== 1732.19 LDB: ============== END OF LOAD BALANCING =============== 1732.19 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1732.2 LDB: ============= START OF LOAD BALANCING ============== 1732.45 LDB: Largest compute 5840 load 0.024200 is 20.2% of average load 0.119571 LDB: Average compute 0.001335 is 1.1% of average load 0.119571 LDB: TIME 1732.46 LOAD: AVG 0.119571 MAX 0.162395 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.309 MB LDB: TIME 1732.46 LOAD: AVG 0.119571 MAX 0.162395 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.328 MB LDB: TIME 1732.46 LOAD: AVG 0.119571 MAX 0.162395 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.328 MB LDB: ============== END OF LOAD BALANCING =============== 1732.46 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1732.46 PRESSURE: 665000 12.3255 67.9753 8.63865 67.9765 -111.167 -128.896 8.63868 -128.897 -347.646 GPRESSURE: 665000 79.7453 79.501 41.4221 38.1679 -132.39 -123.825 73.103 -72.5538 -289.491 PRESSAVG: 665000 -11.3096 19.7849 17.792 19.7849 3.38587 3.45068 17.7919 3.45071 12.412 GPRESSAVG: 665000 -11.3732 19.6803 18.1842 19.6735 3.12032 3.56977 17.8588 3.69062 12.598 TIMING: 665000 CPU: 1730.86, 0.0025902/step Wall: 1730.86, 0.0025902/step, 6.71653 hours remaining, 204.968750 MB of memory in use. ENERGY: 665000 634.7672 1776.0455 1698.7786 108.3274 -212401.6926 18129.3363 0.0000 0.0000 34439.4889 -155614.9487 298.6771 -190054.4377 -155519.8372 298.5567 -148.8292 -114.0454 562007.4417 1.4961 1.4484 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 665000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 665000 WRITING COORDINATES TO RESTART FILE AT STEP 665000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 665000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 666000 -115.238 123.469 11.1063 123.47 -41.3001 -27.6307 11.1063 -27.6317 -87.0998 GPRESSURE: 666000 -99.7384 194.93 4.09463 59.0222 5.9993 -57.0467 -19.281 -16.378 -46.2709 PRESSAVG: 666000 -23.7645 18.9639 -6.99386 18.9639 2.77199 4.81161 -6.99388 4.81152 16.5488 GPRESSAVG: 666000 -23.9468 18.8273 -6.83691 18.6256 2.71681 4.98083 -7.30539 4.57511 16.4995 TIMING: 666000 CPU: 1733.46, 0.00259921/step Wall: 1733.46, 0.00259921/step, 6.73917 hours remaining, 205.093750 MB of memory in use. ENERGY: 666000 599.3820 1779.2913 1715.0314 96.5471 -212086.8036 18289.8768 0.0000 0.0000 34289.8202 -155316.8548 297.3791 -189606.6750 -155228.3767 298.8116 -81.2126 -46.6700 563768.4214 -1.4812 -1.5768 PRESSURE: 667000 69.2376 74.4881 1.05377 74.4898 57.4814 -43.5466 1.05454 -43.5485 -49.1248 GPRESSURE: 667000 64.1566 49.2745 -39.5067 113.209 50.2532 -46.8052 36.1382 -18.2741 62.2648 PRESSAVG: 667000 -25.9033 -19.5667 -1.84095 -19.5667 -5.19436 16.7315 -1.84096 16.7315 34.7603 GPRESSAVG: 667000 -25.6622 -19.4949 -1.79101 -19.5213 -5.24508 16.5696 -1.65487 16.7768 34.7255 TIMING: 667000 CPU: 1736.04, 0.00258454/step Wall: 1736.04, 0.00258454/step, 6.70043 hours remaining, 205.093750 MB of memory in use. ENERGY: 667000 573.3665 1791.6058 1749.6369 118.2305 -212185.3146 18149.2267 0.0000 0.0000 34674.3930 -155128.8552 300.7143 -189803.2482 -155041.5277 299.1527 25.8647 58.8915 561606.0501 1.2209 1.2728 PRESSURE: 668000 -176.985 -82.9862 -40.6484 -82.9863 -316.427 -48.4068 -40.6484 -48.4061 -9.52638 GPRESSURE: 668000 -107.893 -152.218 29.5606 -34.2932 -313.475 -149.918 2.97301 59.1381 21.2931 PRESSAVG: 668000 -0.769713 10.6587 22.5106 10.6587 25.6504 -8.89749 22.5106 -8.89747 -4.28819 GPRESSAVG: 668000 -0.877959 10.6131 22.6761 11.1186 25.6917 -8.63047 22.353 -8.97245 -4.16182 TIMING: 668000 CPU: 1738.63, 0.00258468/step Wall: 1738.63, 0.00258468/step, 6.70007 hours remaining, 205.093750 MB of memory in use. ENERGY: 668000 601.6539 1804.6298 1734.5452 111.4726 -212187.7733 17951.4920 0.0000 0.0000 34302.0376 -155681.9422 297.4851 -189983.9798 -155586.6613 299.0500 -167.6463 -133.3585 560990.6516 6.8642 6.8840 LDB: ============= START OF LOAD BALANCING ============== 1742.55 LDB: ============== END OF LOAD BALANCING =============== 1742.55 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1742.55 LDB: ============= START OF LOAD BALANCING ============== 1742.81 LDB: Largest compute 5840 load 0.023592 is 19.7% of average load 0.119582 LDB: Average compute 0.001331 is 1.1% of average load 0.119582 LDB: TIME 1742.82 LOAD: AVG 0.119582 MAX 0.163879 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.379 MB LDB: TIME 1742.82 LOAD: AVG 0.119582 MAX 0.163879 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.379 MB LDB: TIME 1742.82 LOAD: AVG 0.119582 MAX 0.163879 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.379 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1742.82 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1742.82 PRESSURE: 669000 -174.486 -78.7944 1.09234 -78.7937 159.749 -29.6954 1.09274 -29.6959 -194.103 GPRESSURE: 669000 -115.121 -29.2659 -27.0296 -91.194 206.396 -40.2953 62.3724 2.85716 -189.308 PRESSAVG: 669000 -20.3182 -15.2423 -8.0904 -15.2424 -33.9517 -21.3853 -8.09041 -21.3852 46.0895 GPRESSAVG: 669000 -20.4168 -14.8958 -8.38681 -15.1898 -33.9753 -21.3489 -7.82754 -21.1959 46.0696 TIMING: 669000 CPU: 1741.22, 0.00259437/step Wall: 1741.22, 0.00259437/step, 6.72447 hours remaining, 207.019531 MB of memory in use. ENERGY: 669000 597.0484 1778.2511 1729.4754 84.8308 -212097.5129 17989.1239 0.0000 0.0000 34515.5610 -155403.2224 299.3368 -189918.7834 -155308.5507 298.3929 -69.6132 -32.6778 561910.4737 -2.7268 -2.7741 PRESSURE: 670000 55.2589 -92.9091 112.738 -92.909 307.148 79.7679 112.738 79.7671 -155.211 GPRESSURE: 670000 102.971 -138.089 62.5711 -21.0327 380.362 72.0055 121.579 100.687 -178.584 PRESSAVG: 670000 41.5146 -3.01401 -17.6989 -3.01401 -32.5921 12.87 -17.6989 12.87 -5.39453 GPRESSAVG: 670000 41.5187 -3.33889 -17.9341 -3.12687 -32.5963 12.8777 -17.4486 12.7238 -5.49665 TIMING: 670000 CPU: 1743.8, 0.00258157/step Wall: 1743.8, 0.00258157/step, 6.69057 hours remaining, 207.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 670000 633.1176 1823.9996 1707.6401 95.4042 -212510.9057 18350.8793 0.0000 0.0000 34644.5994 -155255.2655 300.4559 -189899.8650 -155163.2812 299.0511 69.0651 101.5831 560897.1684 1.1760 1.1419 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 670000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 670000 WRITING COORDINATES TO RESTART FILE AT STEP 670000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 670000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 671000 -78.6863 -67.1622 21.6013 -67.1609 285.076 -234.793 21.601 -234.794 -75.871 GPRESSURE: 671000 -73.2344 -37.7939 39.203 -75.4242 345.099 -184.241 48.9062 -286.311 -41.1311 PRESSAVG: 671000 18.7517 2.28011 -13.9516 2.28014 8.32234 42.3091 -13.9516 42.309 -20.3466 GPRESSAVG: 671000 18.8145 2.48222 -13.6253 1.90201 8.04302 42.4786 -14.4646 42.3166 -20.1077 TIMING: 671000 CPU: 1746.45, 0.00264416/step Wall: 1746.45, 0.00264416/step, 6.85205 hours remaining, 207.019531 MB of memory in use. ENERGY: 671000 567.4740 1812.6169 1730.8127 99.0620 -212106.3255 18198.4677 0.0000 0.0000 34723.7771 -154974.1150 301.1426 -189697.8921 -154879.4279 300.3728 43.5062 76.9110 561155.5640 2.2425 2.2500 PRESSURE: 672000 -58.5492 -158.674 45.0643 -158.674 -53.0596 141.999 45.0634 141.999 -226.897 GPRESSURE: 672000 -77.2307 -100.792 -18.4615 -192.33 -30.9524 122.176 81.7233 126.275 -129.757 PRESSAVG: 672000 15.69 -14.2222 -2.94602 -14.2222 -17.1922 -10.8589 -2.94603 -10.8589 6.74434 GPRESSAVG: 672000 15.5822 -14.3416 -3.02391 -14.0572 -17.1368 -10.9117 -2.68164 -10.7226 6.78486 TIMING: 672000 CPU: 1749.03, 0.00258932/step Wall: 1749.03, 0.00258932/step, 6.70922 hours remaining, 207.019531 MB of memory in use. ENERGY: 672000 586.8653 1784.7228 1707.2156 96.8428 -212147.4665 18104.8607 0.0000 0.0000 34585.9781 -155280.9811 299.9475 -189866.9592 -155188.5551 300.2391 -112.8354 -79.3135 560759.4568 1.7474 1.7434 LDB: ============= START OF LOAD BALANCING ============== 1752.97 LDB: ============== END OF LOAD BALANCING =============== 1752.97 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1752.97 LDB: ============= START OF LOAD BALANCING ============== 1753.23 LDB: Largest compute 5840 load 0.023467 is 19.6% of average load 0.119509 LDB: Average compute 0.001333 is 1.1% of average load 0.119509 LDB: TIME 1753.23 LOAD: AVG 0.119509 MAX 0.163953 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.602 MB LDB: TIME 1753.23 LOAD: AVG 0.119509 MAX 0.163953 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.602 MB LDB: TIME 1753.23 LOAD: AVG 0.119509 MAX 0.163953 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.602 MB LDB: ============== END OF LOAD BALANCING =============== 1753.23 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1753.24 PRESSURE: 673000 341.128 171.399 92.8555 171.4 -396.357 -38.5144 92.856 -38.5135 -111.448 GPRESSURE: 673000 349.993 150.529 56.4627 213.355 -370.22 -4.83143 120.218 -90.3044 -63.2064 PRESSAVG: 673000 14.568 -18.089 -10.337 -18.0889 -21.3864 4.59544 -10.337 4.59546 10.7481 GPRESSAVG: 673000 14.3918 -17.9925 -10.1859 -18.3209 -21.5663 4.43661 -9.98142 4.69146 11.07 TIMING: 673000 CPU: 1751.64, 0.00260414/step Wall: 1751.64, 0.00260414/step, 6.74689 hours remaining, 206.570312 MB of memory in use. ENERGY: 673000 581.2682 1742.4001 1740.8351 110.4403 -212461.7946 18128.6030 0.0000 0.0000 34709.5132 -155448.7347 301.0189 -190158.2479 -155351.7719 299.5935 -55.5589 -27.8112 561896.6312 1.3099 1.2985 PRESSURE: 674000 -40.9398 -139.478 45.9087 -139.479 110.443 58.4514 45.9091 58.4526 -101.095 GPRESSURE: 674000 16.203 -58.9405 48.8725 -161.645 126.384 73.4574 25.9982 -22.2551 -87.8309 PRESSAVG: 674000 10.5639 -6.78036 -9.05112 -6.78038 -35.8064 -5.76297 -9.05111 -5.76294 45.7283 GPRESSAVG: 674000 10.601 -6.53802 -9.00257 -6.91257 -35.6288 -5.70634 -9.48905 -5.60599 45.3753 TIMING: 674000 CPU: 1754.22, 0.00257902/step Wall: 1754.22, 0.00257902/step, 6.68111 hours remaining, 206.773438 MB of memory in use. ENERGY: 674000 628.4750 1820.8289 1737.5575 101.0850 -211972.7648 18193.4303 0.0000 0.0000 34432.9440 -155058.4441 298.6203 -189491.3881 -154967.8047 299.6744 -10.5306 18.2521 563141.3514 6.8286 6.7825 PRESSURE: 675000 -170.495 75.7137 36.4637 75.713 2.00696 123.104 36.4646 123.104 42.8101 GPRESSURE: 675000 -81.4341 53.1367 83.0526 131.151 26.562 166.104 -3.89823 119.566 22.4017 PRESSAVG: 675000 3.87751 -2.12414 -1.42808 -2.12411 -7.77376 42.7294 -1.42808 42.7294 -1.11627 GPRESSAVG: 675000 4.227 -1.99843 -1.20344 -1.65738 -8.12186 42.627 -1.26264 42.6522 -1.12063 TIMING: 675000 CPU: 1756.8, 0.00257729/step Wall: 1756.8, 0.00257729/step, 6.6759 hours remaining, 206.773438 MB of memory in use. ENERGY: 675000 603.2574 1751.2850 1709.7826 100.0614 -211880.9635 17976.2994 0.0000 0.0000 34760.1029 -154980.1749 301.4576 -189740.2777 -154886.1800 300.2164 -41.8926 -10.8235 561028.7932 -1.6708 -1.6718 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 675000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 675000 WRITING COORDINATES TO RESTART FILE AT STEP 675000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 675000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 676000 44.9396 77.0095 -124.558 77.0088 -116.531 17.6087 -124.557 17.6081 -25.6386 GPRESSURE: 676000 74.7726 14.8829 -158.015 38.3112 -75.4561 59.7368 -68.9048 92.349 -1.23227 PRESSAVG: 676000 -18.8585 15.7446 25.6064 15.7446 -8.91439 18.7614 25.6064 18.7614 52.2118 GPRESSAVG: 676000 -18.9653 15.5706 25.317 15.5436 -8.85762 19.1501 25.6659 18.4057 52.1974 TIMING: 676000 CPU: 1759.41, 0.00260967/step Wall: 1759.41, 0.00260967/step, 6.75905 hours remaining, 206.773438 MB of memory in use. ENERGY: 676000 587.1470 1857.7699 1730.7376 98.5553 -212293.3244 18311.8573 0.0000 0.0000 34457.8402 -155249.4172 298.8363 -189707.2574 -155156.8195 299.6024 -32.4100 -0.6386 562255.8401 8.1463 8.1248 LDB: ============= START OF LOAD BALANCING ============== 1763.33 LDB: ============== END OF LOAD BALANCING =============== 1763.33 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1763.34 LDB: ============= START OF LOAD BALANCING ============== 1763.6 LDB: Largest compute 5840 load 0.024391 is 20.4% of average load 0.119568 LDB: Average compute 0.001343 is 1.1% of average load 0.119568 LDB: TIME 1763.6 LOAD: AVG 0.119568 MAX 0.161803 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.977 MB LDB: TIME 1763.6 LOAD: AVG 0.119568 MAX 0.161803 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.184 MB LDB: TIME 1763.6 LOAD: AVG 0.119568 MAX 0.161803 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.184 MB LDB: ============== END OF LOAD BALANCING =============== 1763.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1763.61 PRESSURE: 677000 -90.1431 91.3433 -49.9391 91.3431 -218.327 71.0385 -49.9388 71.0375 -534.244 GPRESSURE: 677000 -74.2472 125.493 -89.2194 65.8388 -178.765 -4.93087 -51.1868 135.904 -495.605 PRESSAVG: 677000 -4.41625 7.03055 9.74541 7.03054 29.496 -4.70643 9.7454 -4.70646 -26.3839 GPRESSAVG: 677000 -4.56354 7.02633 9.60105 6.86192 29.5488 -4.88665 9.54248 -4.59064 -26.4077 TIMING: 677000 CPU: 1762, 0.00259784/step Wall: 1762, 0.00259784/step, 6.72769 hours remaining, 206.308594 MB of memory in use. ENERGY: 677000 649.5108 1768.8466 1720.9966 105.7741 -212071.7063 17968.9252 0.0000 0.0000 34579.9596 -155277.6932 299.8953 -189857.6529 -155179.4941 299.6998 -280.9048 -249.5392 563073.7332 -0.4347 -0.4741 PRESSURE: 678000 84.0336 -58.9454 -149.475 -58.9463 172.697 186.339 -149.476 186.34 44.0403 GPRESSURE: 678000 44.6633 12.8238 -146.194 -51.9441 233.669 126.416 -116.817 229.079 108.676 PRESSAVG: 678000 -36.086 -1.72508 -17.601 -1.72509 29.9674 0.806454 -17.601 0.806433 19.7043 GPRESSAVG: 678000 -35.9993 -1.84983 -17.3033 -1.57621 29.8931 1.00264 -17.2429 0.341573 19.5952 TIMING: 678000 CPU: 1764.59, 0.00259028/step Wall: 1764.59, 0.00259028/step, 6.70738 hours remaining, 206.308594 MB of memory in use. ENERGY: 678000 599.3656 1820.0983 1690.8061 101.2070 -212259.0791 18260.8777 0.0000 0.0000 34606.6089 -155180.1155 300.1265 -189786.7244 -155083.9234 299.5947 100.2569 129.0027 559364.3366 4.5286 4.4963 PRESSURE: 679000 -87.2901 -84.3738 -13.6298 -84.3739 66.0812 129.709 -13.629 129.71 141.143 GPRESSURE: 679000 -2.25073 5.85678 -101.064 -123.714 84.8148 142.287 31.7528 159.707 123.734 PRESSAVG: 679000 -15.0595 10.5416 -7.52499 10.5417 18.6436 -13.3577 -7.52504 -13.3577 -14.4599 GPRESSAVG: 679000 -15.1682 10.5133 -7.47228 10.7511 18.5554 -13.7768 -7.47831 -12.8124 -14.3163 TIMING: 679000 CPU: 1767.18, 0.00258661/step Wall: 1767.18, 0.00258661/step, 6.69717 hours remaining, 206.378906 MB of memory in use. ENERGY: 679000 600.6817 1792.4750 1710.5031 104.4900 -212121.3099 18447.7036 0.0000 0.0000 34545.9626 -154919.4939 299.6005 -189465.4565 -154829.2300 300.0143 39.9781 68.7661 562515.2814 -3.6253 -3.6430 PRESSURE: 680000 -36.3129 148.014 -216.661 148.014 36.6385 -15.9081 -216.662 -15.909 -108.539 GPRESSURE: 680000 -3.01192 126.463 -242.943 227.314 99.5516 42.099 -231.83 -27.1386 -110.436 PRESSAVG: 680000 10.1517 13.1028 -26.4685 13.1028 -12.8973 -3.04048 -26.4684 -3.04042 10.3311 GPRESSAVG: 680000 10.1904 13.4226 -26.62 12.4738 -12.9298 -3.00415 -26.4954 -3.38875 10.215 TIMING: 680000 CPU: 1769.77, 0.00259459/step Wall: 1769.77, 0.00259459/step, 6.7171 hours remaining, 206.378906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 680000 582.7453 1733.4180 1713.1755 92.1381 -212215.5806 18199.6687 0.0000 0.0000 34682.4214 -155212.0135 300.7839 -189894.4350 -155117.6838 299.8451 -36.0712 -4.6323 564668.4008 2.5285 2.4918 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 680000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 680000 WRITING COORDINATES TO RESTART FILE AT STEP 680000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 680000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 1773.72 LDB: ============== END OF LOAD BALANCING =============== 1773.72 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1773.72 LDB: ============= START OF LOAD BALANCING ============== 1773.98 LDB: Largest compute 5840 load 0.024463 is 20.5% of average load 0.119532 LDB: Average compute 0.001330 is 1.1% of average load 0.119532 LDB: TIME 1773.99 LOAD: AVG 0.119532 MAX 0.162827 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.797 MB LDB: TIME 1773.99 LOAD: AVG 0.119532 MAX 0.162827 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.82 MB LDB: TIME 1773.99 LOAD: AVG 0.119532 MAX 0.162827 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.82 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1773.99 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1773.99 PRESSURE: 681000 -86.1718 -29.3564 7.19911 -29.3565 206.735 -112.725 7.20007 -112.725 -160.516 GPRESSURE: 681000 -60.1902 -52.3786 70.6136 19.9348 216.235 -110.321 -30.1552 -76.7948 -99.3451 PRESSAVG: 681000 21.6586 -14.4483 -14.0879 -14.4483 -22.7684 -5.96875 -14.0879 -5.96873 -3.38745 GPRESSAVG: 681000 21.7895 -14.8954 -13.8765 -14.4644 -22.798 -5.84071 -14.3583 -5.60757 -3.43086 TIMING: 681000 CPU: 1772.4, 0.00262117/step Wall: 1772.4, 0.00262117/step, 6.78519 hours remaining, 206.199219 MB of memory in use. ENERGY: 681000 599.5288 1794.5475 1735.5634 99.3071 -212225.0110 18261.1536 0.0000 0.0000 34535.3991 -155199.5116 299.5089 -189734.9106 -155100.0502 299.6580 -13.3175 18.9000 562101.0313 -1.4991 -1.4798 PRESSURE: 682000 -89.3636 -52.7936 -48.0074 -52.7935 120.898 -84.8752 -48.0068 -84.8768 -220.185 GPRESSURE: 682000 -66.76 0.418152 -31.4646 -127.025 159.88 -66.1922 -70.8256 -71.4418 -187.843 PRESSAVG: 682000 12.8072 -22.5731 -8.43902 -22.5731 -24.5272 -15.0203 -8.43902 -15.0203 6.80533 GPRESSAVG: 682000 12.9134 -22.2417 -8.34161 -22.6181 -24.7687 -15.2728 -8.35294 -14.8774 6.9221 TIMING: 682000 CPU: 1774.98, 0.00258528/step Wall: 1774.98, 0.00258528/step, 6.69158 hours remaining, 206.605469 MB of memory in use. ENERGY: 682000 650.9673 1762.4279 1728.4692 98.1323 -211980.6662 18104.8174 0.0000 0.0000 34405.8944 -155229.9577 298.3858 -189635.8520 -155134.9668 299.3711 -62.8837 -31.5745 562402.2029 -1.6382 -1.6444 PRESSURE: 683000 -113.343 -19.1666 120.648 -19.168 -106.995 -225.234 120.648 -225.237 40.2735 GPRESSURE: 683000 -75.0605 -13.6015 149.935 -0.798831 -119.643 -254.909 95.3182 -192.91 114.96 PRESSAVG: 683000 16.97 -18.7738 -3.75805 -18.7738 -13.1002 -7.31 -3.75807 -7.31003 -3.58598 GPRESSAVG: 683000 17.1146 -18.8531 -4.09319 -18.5678 -13.0195 -7.49249 -3.47286 -7.17429 -3.58961 TIMING: 683000 CPU: 1777.56, 0.00258217/step Wall: 1777.56, 0.00258217/step, 6.68281 hours remaining, 206.621094 MB of memory in use. ENERGY: 683000 598.0705 1801.4383 1749.6840 96.1094 -212062.0395 17974.2851 0.0000 0.0000 34575.9856 -155266.4666 299.8609 -189842.4522 -155169.9515 299.2186 -60.0215 -26.5810 561233.5403 0.0946 0.1685 PRESSURE: 684000 -20.0187 -103.35 -43.7408 -103.35 -8.57086 257.353 -43.7407 257.353 159.746 GPRESSURE: 684000 42.6429 -58.2819 -90.1622 -153.153 21.6933 252.068 -33.4776 244.535 164.653 PRESSAVG: 684000 -19.1658 0.563201 -2.94562 0.563214 -5.01362 26.8666 -2.9456 26.8665 16.861 GPRESSAVG: 684000 -19.0374 0.460781 -2.86451 0.30614 -4.94889 27.2656 -3.44445 26.4395 16.6696 TIMING: 684000 CPU: 1780.15, 0.00258873/step Wall: 1780.15, 0.00258873/step, 6.69907 hours remaining, 206.621094 MB of memory in use. ENERGY: 684000 579.8735 1799.9798 1688.7313 104.4236 -212660.3158 18350.2316 0.0000 0.0000 34455.4595 -155681.6166 298.8156 -190137.0761 -155585.3557 298.8121 43.7187 76.3299 560196.5008 -2.4395 -2.4389 LDB: ============= START OF LOAD BALANCING ============== 1784.08 LDB: ============== END OF LOAD BALANCING =============== 1784.08 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1784.08 LDB: ============= START OF LOAD BALANCING ============== 1784.34 LDB: Largest compute 5840 load 0.024317 is 20.3% of average load 0.119591 LDB: Average compute 0.001330 is 1.1% of average load 0.119591 LDB: TIME 1784.35 LOAD: AVG 0.119591 MAX 0.16396 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.18 MB LDB: TIME 1784.35 LOAD: AVG 0.119591 MAX 0.16396 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.258 MB LDB: TIME 1784.35 LOAD: AVG 0.119591 MAX 0.16396 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.258 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1784.35 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1784.36 PRESSURE: 685000 -44.2487 41.4293 88.4907 41.4292 -319.581 -170.073 88.4906 -170.073 120.892 GPRESSURE: 685000 0.44597 28.2369 37.972 63.8009 -232.471 -204.2 113.13 -103.305 73.173 PRESSAVG: 685000 -17.9967 11.9841 -26.1733 11.9841 -19.6142 9.64581 -26.1733 9.6458 33.1819 GPRESSAVG: 685000 -18.0275 12.2399 -26.0915 12.0411 -19.4288 9.37069 -26.2649 9.20042 32.9989 TIMING: 685000 CPU: 1782.76, 0.00260769/step Wall: 1782.76, 0.00260769/step, 6.74741 hours remaining, 205.863281 MB of memory in use. ENERGY: 685000 579.6126 1766.0212 1714.2782 93.0557 -212333.7898 18362.2378 0.0000 0.0000 34385.1843 -155433.4000 298.2061 -189818.5843 -155346.9434 297.8895 -80.9791 -52.9508 563655.8911 -1.4763 -1.4858 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 685000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 685000 WRITING COORDINATES TO RESTART FILE AT STEP 685000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 685000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 686000 -233.845 -83.9769 -63.5173 -83.9759 -224.691 23.0422 -63.5178 23.0438 -228.358 GPRESSURE: 686000 -220.553 -155.418 -20.4707 -109.622 -150.552 77.3481 -112.821 -49.732 -215.881 PRESSAVG: 686000 11.6828 -21.0044 7.18527 -21.0044 -14.2055 -9.52897 7.18526 -9.52901 -5.42537 GPRESSAVG: 686000 11.6667 -20.8384 7.50996 -21.5378 -14.4691 -9.39037 6.89114 -9.5294 -5.20082 TIMING: 686000 CPU: 1785.41, 0.00265066/step Wall: 1785.41, 0.00265066/step, 6.85786 hours remaining, 206.066406 MB of memory in use. ENERGY: 686000 619.1572 1793.5803 1737.8713 102.0671 -212168.0018 18015.2379 0.0000 0.0000 34660.9800 -155239.1081 300.5980 -189900.0881 -155144.5500 299.3962 -228.9647 -195.6624 562592.0441 -2.6494 -2.6677 PRESSURE: 687000 -221.19 88.0909 -208.458 88.0901 -229.173 -7.58474 -208.458 -7.58499 -102.527 GPRESSURE: 687000 -189.095 52.2997 -220.967 59.1826 -209.436 -44.4978 -157.735 70.2126 -53.583 PRESSAVG: 687000 10.028 14.8578 5.88821 14.8578 -3.50333 26.0575 5.88822 26.0575 -7.47894 GPRESSAVG: 687000 9.9942 14.7753 5.27202 15.4456 -3.64882 25.7265 6.37875 26.5769 -7.56725 TIMING: 687000 CPU: 1788, 0.00259321/step Wall: 1788, 0.00259321/step, 6.70848 hours remaining, 206.066406 MB of memory in use. ENERGY: 687000 652.2297 1783.3810 1721.7694 101.0763 -212158.6290 18154.2560 0.0000 0.0000 34473.1966 -155272.7199 298.9694 -189745.9165 -155182.4562 299.2250 -184.2968 -150.7047 561178.7324 -0.3181 -0.4073 PRESSURE: 688000 -288.692 24.5458 72.3286 24.5465 -20.8505 -110.834 72.3279 -110.836 -10.9843 GPRESSURE: 688000 -212.469 -10.7325 -51.5514 138.472 26.3017 -118.636 135.352 -185.455 -18.2595 PRESSAVG: 688000 11.9298 4.51969 32.2699 4.51965 7.52688 -7.59157 32.2699 -7.59158 -12.1912 GPRESSAVG: 688000 11.8744 4.2142 32.3462 4.69438 7.47426 -7.09059 32.6097 -7.99384 -12.0996 TIMING: 688000 CPU: 1790.59, 0.00258577/step Wall: 1790.59, 0.00258577/step, 6.68852 hours remaining, 206.066406 MB of memory in use. ENERGY: 688000 625.0461 1772.5585 1720.6821 111.0975 -212620.2508 18162.0181 0.0000 0.0000 34548.5075 -155680.3409 299.6226 -190228.8484 -155585.9388 298.7567 -106.8422 -68.1422 561285.3487 2.4218 2.4163 LDB: ============= START OF LOAD BALANCING ============== 1794.52 LDB: ============== END OF LOAD BALANCING =============== 1794.52 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1794.52 LDB: ============= START OF LOAD BALANCING ============== 1794.78 LDB: Largest compute 5840 load 0.024079 is 20.2% of average load 0.119483 LDB: Average compute 0.001340 is 1.1% of average load 0.119483 LDB: TIME 1794.78 LOAD: AVG 0.119483 MAX 0.162535 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.727 MB LDB: TIME 1794.78 LOAD: AVG 0.119483 MAX 0.162535 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.93 MB LDB: TIME 1794.78 LOAD: AVG 0.119483 MAX 0.162535 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.93 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1794.79 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1794.79 PRESSURE: 689000 226.673 84.8908 -144.556 84.8902 -204.839 89.9299 -144.554 89.9297 -63.703 GPRESSURE: 689000 222.746 80.9357 -119.725 12.5318 -161.749 27.5269 -168.012 117.014 2.04393 PRESSAVG: 689000 5.9727 -6.32301 -4.73546 -6.32301 -2.64795 -2.59347 -4.73548 -2.59351 7.76934 GPRESSAVG: 689000 6.13913 -5.81841 -4.62263 -6.63394 -3.0118 -3.15945 -4.84161 -2.02788 7.99343 TIMING: 689000 CPU: 1793.19, 0.00259832/step Wall: 1793.19, 0.00259832/step, 6.72026 hours remaining, 204.898438 MB of memory in use. ENERGY: 689000 641.8410 1831.9593 1695.1242 109.2121 -212538.8227 18353.6179 0.0000 0.0000 34655.5070 -155251.5612 300.5505 -189907.0682 -155154.3509 298.7631 -13.9564 21.0139 560514.5565 3.6980 3.7069 PRESSURE: 690000 -306.213 -184.843 -21.5013 -184.843 -324.019 -1.38319 -21.5014 -1.38367 -348.226 GPRESSURE: 690000 -318.023 -99.9252 -90.8892 -268.966 -282.907 27.7482 -2.24359 -32.0818 -281.443 PRESSAVG: 690000 7.47018 -1.42943 22.9813 -1.42942 -11.1036 -21.8778 22.9813 -21.8778 0.460187 GPRESSAVG: 690000 7.36742 -1.63702 22.5809 -1.4741 -10.9131 -21.9387 22.9751 -21.936 0.224997 TIMING: 690000 CPU: 1795.77, 0.00258384/step Wall: 1795.77, 0.00258384/step, 6.68209 hours remaining, 205.167969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 690000 663.3382 1821.8774 1714.2680 100.9837 -212427.0373 17979.6676 0.0000 0.0000 34618.4766 -155528.4258 300.2294 -190146.9025 -155433.3320 298.8508 -326.1529 -294.1243 563810.7251 -1.0577 -1.1069 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 690000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 690000 WRITING COORDINATES TO RESTART FILE AT STEP 690000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 690000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 691000 -240.205 135.823 -156.235 135.823 -42.3973 -87.8547 -156.235 -87.8548 -212.461 GPRESSURE: 691000 -201.352 182.078 -170.062 141.195 -4.81239 -49.5371 -263.534 -160.391 -188.995 PRESSAVG: 691000 -7.79863 12.03 5.51406 12.03 -17.7547 -13.364 5.51405 -13.364 16.6369 GPRESSAVG: 691000 -7.66367 12.2268 5.98371 11.7257 -17.6846 -13.2502 5.65765 -13.2575 16.396 TIMING: 691000 CPU: 1798.39, 0.00261513/step Wall: 1798.39, 0.00261513/step, 6.76228 hours remaining, 205.167969 MB of memory in use. ENERGY: 691000 610.0226 1823.4213 1735.6107 107.9473 -212148.8485 17984.8414 0.0000 0.0000 34281.1383 -155605.8669 297.3038 -189887.0052 -155511.0721 298.8724 -165.0212 -131.7198 562581.1873 -2.9721 -2.9841 PRESSURE: 692000 -53.2188 -28.0254 -85.748 -28.0263 51.1366 -152.693 -85.7469 -152.694 -110.686 GPRESSURE: 692000 16.9981 -10.9795 -21.0155 27.1991 54.9285 -174.673 -73.6476 -102.027 -81.2745 PRESSAVG: 692000 5.98414 25.923 30.3875 25.923 -13.9437 25.484 30.3875 25.484 13.7363 GPRESSAVG: 692000 5.99559 25.8555 30.2362 26.4371 -14.1277 25.0777 30.5732 25.4654 13.8618 TIMING: 692000 CPU: 1800.97, 0.0025811/step Wall: 1800.97, 0.0025811/step, 6.67357 hours remaining, 205.167969 MB of memory in use. ENERGY: 692000 617.1642 1771.8376 1715.2789 111.9883 -212330.0766 18242.4234 0.0000 0.0000 34294.5778 -155576.8065 297.4204 -189871.3843 -155479.8747 298.7808 -37.5895 -3.1160 562048.0975 1.9256 1.9099 LDB: ============= START OF LOAD BALANCING ============== 1804.89 LDB: ============== END OF LOAD BALANCING =============== 1804.89 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1804.9 LDB: ============= START OF LOAD BALANCING ============== 1805.15 LDB: Largest compute 5840 load 0.023408 is 19.6% of average load 0.119562 LDB: Average compute 0.001334 is 1.1% of average load 0.119562 LDB: TIME 1805.16 LOAD: AVG 0.119562 MAX 0.162368 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.504 MB LDB: TIME 1805.16 LOAD: AVG 0.119562 MAX 0.162368 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.523 MB LDB: TIME 1805.16 LOAD: AVG 0.119562 MAX 0.162368 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.523 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1805.16 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1805.16 PRESSURE: 693000 276.778 85.2786 -185.024 85.2792 256.074 -155.75 -185.024 -155.75 -234.229 GPRESSURE: 693000 265.409 131.045 -142.996 30.2558 265.685 -151.735 -145.276 -181.155 -143.021 PRESSAVG: 693000 33.29 7.3434 -4.03143 7.34341 9.05893 -7.93229 -4.03141 -7.93229 -24.2639 GPRESSAVG: 693000 32.9674 7.56423 -3.82032 6.71175 9.12011 -7.95254 -3.68017 -7.81834 -24.1545 TIMING: 693000 CPU: 1803.56, 0.00259214/step Wall: 1803.56, 0.00259214/step, 6.70139 hours remaining, 206.718750 MB of memory in use. ENERGY: 693000 579.2308 1882.0570 1726.4461 96.2294 -212542.0202 18391.1336 0.0000 0.0000 34308.3011 -155558.6223 297.5394 -189866.9234 -155465.5299 299.0293 99.5412 129.3579 561669.4062 6.0283 5.9777 PRESSURE: 694000 81.2393 -37.8303 58.6993 -37.8306 67.0347 5.20362 58.6991 5.20404 147.773 GPRESSURE: 694000 79.351 -19.137 96.2565 -111.592 59.7791 28.6361 164.436 -2.62799 253.659 PRESSAVG: 694000 14.9037 9.1759 5.56171 9.1759 8.00456 31.2678 5.56169 31.2678 -4.22315 GPRESSAVG: 694000 15.3432 8.77168 5.79908 9.79355 7.66709 31.0513 5.35296 31.2798 -4.35599 TIMING: 694000 CPU: 1806.14, 0.00258205/step Wall: 1806.14, 0.00258205/step, 6.6746 hours remaining, 206.718750 MB of memory in use. ENERGY: 694000 631.5347 1869.1850 1709.8260 102.1927 -212708.5325 18464.5083 0.0000 0.0000 34397.3999 -155533.8859 298.3121 -189931.2858 -155442.7596 298.6754 98.6824 130.9298 561804.4536 6.2284 6.2181 PRESSURE: 695000 115.016 -68.2501 -87.5357 -68.2495 -81.1431 45.5545 -87.536 45.5547 -18.583 GPRESSURE: 695000 125.107 -83.8291 -18.8066 -100.15 -0.425645 26.2095 -87.7235 82.448 -19.2624 PRESSAVG: 695000 21.2656 10.957 19.0083 10.957 5.02471 -24.6096 19.0083 -24.6095 -34.9573 GPRESSAVG: 695000 20.9403 10.8853 19.1392 10.753 5.06381 -24.5076 18.9093 -24.9392 -34.6708 TIMING: 695000 CPU: 1808.72, 0.00258011/step Wall: 1808.72, 0.00258011/step, 6.66888 hours remaining, 206.718750 MB of memory in use. ENERGY: 695000 621.5107 1836.4513 1709.4635 115.9489 -212440.3188 18152.3151 0.0000 0.0000 34567.7944 -155436.8348 299.7898 -190004.6292 -155343.6754 299.1469 5.0966 35.1397 560100.6264 -2.8890 -2.8889 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 695000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 695000 WRITING COORDINATES TO RESTART FILE AT STEP 695000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 695000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 696000 221.906 66.2341 127.834 66.2341 95.284 41.234 127.833 41.234 289.306 GPRESSURE: 696000 181.193 114.942 160.661 -36.0707 159.27 24.2745 84.5021 35.021 373.409 PRESSAVG: 696000 27.7339 28.3222 7.40453 28.3222 -7.22173 -30.3006 7.40451 -30.3006 -19.2648 GPRESSAVG: 696000 28.0739 28.2474 7.35335 28.8302 -7.2241 -29.9303 7.52029 -30.7987 -19.4986 TIMING: 696000 CPU: 1811.32, 0.00259934/step Wall: 1811.32, 0.00259934/step, 6.71786 hours remaining, 206.843750 MB of memory in use. ENERGY: 696000 592.8248 1763.8272 1717.6722 95.6532 -213031.5087 18653.0809 0.0000 0.0000 34579.4552 -155628.9952 299.8910 -190208.4504 -155530.3613 298.7978 202.1652 237.9575 561167.1835 0.4158 0.4504 LDB: ============= START OF LOAD BALANCING ============== 1815.25 LDB: ============== END OF LOAD BALANCING =============== 1815.25 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1815.25 LDB: ============= START OF LOAD BALANCING ============== 1815.51 LDB: Largest compute 5841 load 0.024648 is 20.6% of average load 0.119597 LDB: Average compute 0.001339 is 1.1% of average load 0.119597 LDB: TIME 1815.52 LOAD: AVG 0.119597 MAX 0.164409 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.711 MB LDB: TIME 1815.52 LOAD: AVG 0.119597 MAX 0.164409 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.785 MB LDB: TIME 1815.52 LOAD: AVG 0.119597 MAX 0.164409 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.785 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1815.52 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1815.52 PRESSURE: 697000 190.647 15.0955 37.0037 15.0945 133.932 94.7194 37.0029 94.721 52.7066 GPRESSURE: 697000 200.7 63.2027 55.4317 -65.834 168.025 119.196 -9.04654 82.5159 96.3336 PRESSAVG: 697000 -3.45869 -8.69874 8.77302 -8.69875 7.29916 -18.1409 8.773 -18.1409 -9.34502 GPRESSAVG: 697000 -4.15561 -7.96036 8.85262 -9.16695 7.5915 -18.4288 8.49823 -17.9194 -9.27738 TIMING: 697000 CPU: 1813.92, 0.00259955/step Wall: 1813.92, 0.00259955/step, 6.71768 hours remaining, 207.429688 MB of memory in use. ENERGY: 697000 628.2528 1797.7118 1722.6201 100.7207 -212807.3971 18631.7418 0.0000 0.0000 34303.5673 -155622.7827 297.4983 -189926.3500 -155534.1216 298.1009 125.7620 155.0193 560796.1488 -1.8349 -1.9472 PRESSURE: 698000 -134.532 16.9274 163.224 16.9285 -401.487 137.939 163.224 137.94 -104.484 GPRESSURE: 698000 -49.4234 -56.516 -15.8029 8.04142 -349.078 269.683 199.981 77.6807 -129.411 PRESSAVG: 698000 6.76978 -11.1481 19.6533 -11.1481 -23.5737 21.6606 19.6534 21.6606 34.4929 GPRESSAVG: 698000 7.21158 -11.6757 19.6249 -10.9469 -23.8999 21.552 20.0012 21.816 34.3684 TIMING: 698000 CPU: 1816.51, 0.00258854/step Wall: 1816.51, 0.00258854/step, 6.6885 hours remaining, 207.593750 MB of memory in use. ENERGY: 698000 570.8672 1852.0242 1716.8138 95.0359 -211686.5069 17914.2613 0.0000 0.0000 34463.7819 -155073.7226 298.8878 -189537.5045 -154982.5707 299.8299 -213.5012 -175.9708 562160.7491 5.8963 5.8934 PRESSURE: 699000 -317.692 18.5451 -14.1975 18.545 -164.71 119.885 -14.1977 119.884 -90.9527 GPRESSURE: 699000 -314.492 19.1427 39.3483 27.9645 -82.1048 168.544 -56.8897 13.9533 -87.8041 PRESSAVG: 699000 26.9183 -10.7938 26.5823 -10.7938 -16.1699 5.21763 26.5823 5.21761 -29.1115 GPRESSAVG: 699000 26.8049 -10.1535 26.7216 -10.7416 -16.0139 5.44888 26.5599 4.59071 -29.3501 TIMING: 699000 CPU: 1819.09, 0.00258395/step Wall: 1819.09, 0.00258395/step, 6.67592 hours remaining, 207.593750 MB of memory in use. ENERGY: 699000 584.3377 1795.0562 1738.8644 104.6938 -211470.2226 17828.5984 0.0000 0.0000 34326.5587 -155092.1133 297.6977 -189418.6719 -155000.4581 300.0457 -191.1181 -161.4669 562053.0026 -6.1210 -6.1864 PRESSURE: 700000 -117.669 15.7702 5.22029 15.7698 -85.4103 -88.627 5.22013 -88.6257 -33.7279 GPRESSURE: 700000 -114.746 -21.7124 13.6568 4.98799 -62.6866 -70.8822 60.1761 -79.0405 21.354 PRESSAVG: 700000 32.3329 19.8841 -36.2078 19.884 -21.5331 6.89741 -36.2078 6.89741 -28.0166 GPRESSAVG: 700000 32.5332 19.6376 -36.6108 19.7681 -21.6096 7.17718 -36.0073 7.01166 -27.8788 TIMING: 700000 CPU: 1821.68, 0.00259153/step Wall: 1821.68, 0.00259153/step, 6.69479 hours remaining, 207.593750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 700000 587.7950 1819.1255 1750.3068 111.3116 -211973.2879 18140.2266 0.0000 0.0000 34222.9714 -155341.5510 296.7994 -189564.5224 -155254.6067 299.4095 -78.9359 -52.0264 562189.7124 -5.7389 -5.6517 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 700000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 700000 WRITING COORDINATES TO RESTART FILE AT STEP 700000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 700000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 1825.73 LDB: ============== END OF LOAD BALANCING =============== 1825.73 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1825.73 LDB: ============= START OF LOAD BALANCING ============== 1825.99 LDB: Largest compute 5840 load 0.023799 is 19.9% of average load 0.119572 LDB: Average compute 0.001336 is 1.1% of average load 0.119572 LDB: TIME 1826 LOAD: AVG 0.119572 MAX 0.165556 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.566 MB LDB: TIME 1826 LOAD: AVG 0.119572 MAX 0.165556 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.566 MB LDB: TIME 1826 LOAD: AVG 0.119572 MAX 0.165556 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.566 MB LDB: ============== END OF LOAD BALANCING =============== 1826 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1826 PRESSURE: 701000 -199.719 -168.696 167.529 -168.698 -119.467 -34.0452 167.528 -34.0457 -117.86 GPRESSURE: 701000 -145.53 -227.859 116.08 -150.298 -92.4911 -85.639 122.262 -54.8478 -89.2006 PRESSAVG: 701000 7.57928 -2.94558 13.3416 -2.94559 -15.593 -25.1562 13.3415 -25.1562 25.5074 GPRESSAVG: 701000 7.7095 -3.37217 13.8935 -2.72373 -15.7496 -25.5309 13.1962 -25.2347 25.3463 TIMING: 701000 CPU: 1824.4, 0.00271949/step Wall: 1824.4, 0.00271949/step, 7.0246 hours remaining, 204.957031 MB of memory in use. ENERGY: 701000 604.6442 1828.5246 1734.1999 104.5191 -211992.3354 17959.8845 0.0000 0.0000 34394.6188 -155365.9444 298.2880 -189760.5632 -155265.7147 299.4441 -145.6819 -109.0738 561453.0263 5.8312 5.7688 PRESSURE: 702000 -2.4783 -23.8396 15.4839 -23.8399 20.8548 23.7033 15.484 23.7027 90.2567 GPRESSURE: 702000 5.07823 -146.657 22.2163 24.7374 77.6176 -55.648 17.9493 21.8021 129.562 PRESSAVG: 702000 16.6528 12.6515 -7.18315 12.6515 -9.83825 -21.3244 -7.18314 -21.3244 0.77868 GPRESSAVG: 702000 16.5728 12.6353 -7.31753 12.5602 -9.86857 -20.951 -7.44343 -20.9942 0.867034 TIMING: 702000 CPU: 1826.99, 0.00258514/step Wall: 1826.99, 0.00258514/step, 6.67685 hours remaining, 205.160156 MB of memory in use. ENERGY: 702000 594.3269 1801.0652 1713.1297 112.0513 -212523.0754 18377.9395 0.0000 0.0000 34661.9728 -155262.5900 300.6066 -189924.5628 -155161.9006 299.0561 36.2111 70.7527 562062.1759 2.5311 2.5237 PRESSURE: 703000 -207.63 94.5796 -161.839 94.5787 -14.7495 11.6233 -161.84 11.623 6.2654 GPRESSURE: 703000 -133.37 54.0947 -136.323 10.4073 52.971 -16.4162 -85.1495 -14.5655 -44.1553 PRESSAVG: 703000 -3.80767 11.4459 1.22814 11.4459 5.82346 6.01316 1.22813 6.01317 8.75635 GPRESSAVG: 703000 -3.65457 11.4718 1.4133 11.0888 5.61511 6.17594 1.12301 6.25986 8.6007 TIMING: 703000 CPU: 1829.57, 0.00258255/step Wall: 1829.57, 0.00258255/step, 6.66943 hours remaining, 205.160156 MB of memory in use. ENERGY: 703000 603.2342 1818.2692 1707.3483 111.1624 -212274.0722 18279.6896 0.0000 0.0000 34386.5713 -155367.7973 298.2182 -189754.3686 -155272.4901 299.5325 -72.0381 -41.5181 563590.2748 3.5907 3.5204 PRESSURE: 704000 -91.8996 30.1691 72.1433 30.1696 -162.804 74.1179 72.1436 74.118 -242.231 GPRESSURE: 704000 -51.9377 -22.1501 -11.9827 50.304 -145.589 23.8854 63.6663 43.2774 -204.539 PRESSAVG: 704000 -10.2215 -11.0883 5.84039 -11.0883 18.3355 -34.1078 5.84046 -34.1078 -7.63294 GPRESSAVG: 704000 -10.2093 -11.4797 5.62017 -11.1041 18.4073 -34.6952 5.8992 -34.3543 -7.63389 TIMING: 704000 CPU: 1832.16, 0.00258469/step Wall: 1832.16, 0.00258469/step, 6.67424 hours remaining, 205.160156 MB of memory in use. ENERGY: 704000 569.7875 1824.9190 1728.3356 93.1840 -211990.6383 17971.5987 0.0000 0.0000 34415.3172 -155387.4962 298.4675 -189802.8134 -155301.0450 299.2381 -165.6448 -134.0217 562239.2695 0.1603 0.1880 LDB: ============= START OF LOAD BALANCING ============== 1836.08 LDB: ============== END OF LOAD BALANCING =============== 1836.08 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1836.09 LDB: ============= START OF LOAD BALANCING ============== 1836.34 LDB: Largest compute 5841 load 0.025127 is 21.0% of average load 0.119598 LDB: Average compute 0.001346 is 1.1% of average load 0.119598 LDB: TIME 1836.35 LOAD: AVG 0.119598 MAX 0.162594 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.242 MB LDB: TIME 1836.35 LOAD: AVG 0.119598 MAX 0.162594 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.246 MB LDB: TIME 1836.35 LOAD: AVG 0.119598 MAX 0.162594 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.246 MB LDB: ============== END OF LOAD BALANCING =============== 1836.35 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1836.35 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 705000 WRITING COORDINATES TO RESTART FILE AT STEP 705000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 705000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 705000 80.5536 -79.0452 -56.463 -79.0449 -21.5134 -126.683 -56.4633 -126.681 63.4798 GPRESSURE: 705000 87.3641 -102.62 -128.024 -51.2437 25.0615 -85.8622 -0.254384 -131.116 119.664 PRESSAVG: 705000 1.4367 -2.61454 -1.70495 -2.61453 -15.2956 -36.4208 -1.70498 -36.4208 26.3466 GPRESSAVG: 705000 1.54432 -2.56847 -1.27891 -2.17472 -15.4394 -36.1551 -1.37512 -36.8937 26.2936 TIMING: 705000 CPU: 1834.79, 0.00263238/step Wall: 1834.79, 0.00263238/step, 6.79665 hours remaining, 206.320312 MB of memory in use. ENERGY: 705000 619.4010 1760.2722 1730.3735 105.5900 -212606.3801 18354.2621 0.0000 0.0000 34634.3946 -155402.0867 300.3674 -190036.4813 -155306.7299 299.1797 40.8400 77.3633 560395.5395 4.1626 4.1328 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 705000 PRESSURE: 706000 66.0103 97.853 28.6619 97.8522 -95.093 53.247 28.662 53.2469 -92.106 GPRESSURE: 706000 54.2455 171.59 -22.3769 70.5406 -41.3388 70.8592 140.32 79.5963 -28.5186 PRESSAVG: 706000 -30.6058 62.1401 25.8728 62.1401 48.9526 -17.4 25.8728 -17.4 11.9793 GPRESSAVG: 706000 -30.746 61.9797 25.6549 62.1238 48.958 -17.6348 25.2884 -17.2184 12.0541 TIMING: 706000 CPU: 1837.38, 0.00259082/step Wall: 1837.38, 0.00259082/step, 6.68864 hours remaining, 206.320312 MB of memory in use. ENERGY: 706000 615.8957 1821.1552 1720.3958 95.6558 -211668.8539 18074.5745 0.0000 0.0000 34401.0026 -154940.1744 298.3433 -189341.1769 -154845.4657 299.4659 -40.3962 -5.2040 561660.8233 10.1087 10.0887 PRESSURE: 707000 63.8529 307.853 -23.1952 307.853 -17.4717 -31.7992 -23.1961 -31.7992 3.59236 GPRESSURE: 707000 108.297 269.191 -21.0672 200.896 -14.8232 -41.7382 -5.11508 -101.057 66.2017 PRESSAVG: 707000 0.664593 -12.7651 35.843 -12.7651 20.9226 -20.4736 35.843 -20.4736 1.16812 GPRESSAVG: 707000 0.544403 -12.5603 34.9485 -12.8426 20.9096 -20.2882 36.5552 -20.8164 1.27687 TIMING: 707000 CPU: 1839.97, 0.00258608/step Wall: 1839.97, 0.00258608/step, 6.67568 hours remaining, 206.320312 MB of memory in use. ENERGY: 707000 617.8996 1845.8217 1711.2945 114.2659 -212193.1551 18262.4612 0.0000 0.0000 34845.9032 -154795.5090 302.2017 -189641.4122 -154698.5846 300.1268 16.6579 53.2253 562021.7864 7.5851 7.5770 PRESSURE: 708000 -249.811 -24.3314 -148.439 -24.3318 -77.2502 -93.4734 -148.439 -93.4731 -427.781 GPRESSURE: 708000 -180.663 45.2926 -128.946 -3.38367 -26.5548 -71.8985 -152.63 -147.429 -451.165 PRESSAVG: 708000 19.1156 -14.222 -25.3178 -14.222 -43.5382 24.1616 -25.3178 24.1616 25.7619 GPRESSAVG: 708000 19.3444 -14.605 -24.9376 -14.3456 -43.7182 24.3963 -25.5316 24.1636 25.6401 TIMING: 708000 CPU: 1842.55, 0.00258779/step Wall: 1842.55, 0.00258779/step, 6.67936 hours remaining, 206.320312 MB of memory in use. ENERGY: 708000 646.2138 1781.0866 1735.6077 101.1427 -211385.1269 17663.4635 0.0000 0.0000 34439.1651 -155018.4475 298.6743 -189457.6126 -154927.3824 300.2092 -251.6142 -219.4612 560780.5999 0.4464 0.4221 LDB: ============= START OF LOAD BALANCING ============== 1846.48 LDB: ============== END OF LOAD BALANCING =============== 1846.48 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1846.48 LDB: ============= START OF LOAD BALANCING ============== 1846.74 LDB: Largest compute 5841 load 0.024155 is 20.2% of average load 0.119510 LDB: Average compute 0.001335 is 1.1% of average load 0.119510 LDB: TIME 1846.75 LOAD: AVG 0.11951 MAX 0.161499 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.414 MB LDB: TIME 1846.75 LOAD: AVG 0.11951 MAX 0.161499 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.617 MB LDB: TIME 1846.75 LOAD: AVG 0.11951 MAX 0.161499 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.617 MB LDB: ============== END OF LOAD BALANCING =============== 1846.75 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1846.75 PRESSURE: 709000 -91.8322 84.2095 -99.3942 84.2094 -179.671 19.4811 -99.3946 19.4808 -219.004 GPRESSURE: 709000 -66.3969 -19.2163 -79.232 155.428 -97.592 149.448 -149.227 3.78912 -229.025 PRESSAVG: 709000 -17.3981 -8.4064 -11.3882 -8.40643 -27.0461 39.4319 -11.3883 39.4319 46.9205 GPRESSAVG: 709000 -17.7181 -8.26775 -11.9963 -8.47086 -26.902 39.4885 -11.1757 39.7338 46.9413 TIMING: 709000 CPU: 1845.15, 0.00259592/step Wall: 1845.15, 0.00259592/step, 6.69964 hours remaining, 207.671875 MB of memory in use. ENERGY: 709000 602.9735 1801.6151 1726.8622 99.6281 -211682.7076 18076.4485 0.0000 0.0000 34303.9001 -155071.2802 297.5012 -189375.1803 -154976.9312 299.7982 -163.5023 -131.0047 563242.4090 0.8254 0.7738 PRESSURE: 710000 231.037 -33.8941 -81.1463 -33.8943 295.538 65.4732 -81.1462 65.4725 114.798 GPRESSURE: 710000 254.774 -58.0424 -55.5655 48.9439 305.365 91.3865 -160.339 60.748 174.478 PRESSAVG: 710000 9.98623 28.9614 -5.21644 28.9614 -2.7831 -0.586885 -5.21647 -0.586852 -8.3054 GPRESSAVG: 710000 10.2647 28.5807 -4.77678 29.2304 -3.13223 -1.32204 -5.66627 -0.269291 -8.33524 TIMING: 710000 CPU: 1847.73, 0.00257996/step Wall: 1847.73, 0.00257996/step, 6.65773 hours remaining, 207.937500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 710000 600.1096 1742.7964 1738.3230 110.4513 -212673.8006 18690.6080 0.0000 0.0000 34777.0782 -155014.4341 301.6049 -189791.5123 -154927.5954 300.4949 213.7907 244.8723 560643.3317 -0.3674 -0.4009 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 710000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 710000 WRITING COORDINATES TO RESTART FILE AT STEP 710000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 710000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 711000 405.293 240.701 -76.3981 240.699 -238.786 -50.428 -76.3973 -50.4282 -70.624 GPRESSURE: 711000 414.754 171.321 -24.8229 307.177 -181.681 -21.4037 -61.7742 -124.356 -46.7755 PRESSAVG: 711000 18.0488 4.24569 -24.5903 4.2457 -57.9023 -6.08388 -24.5903 -6.08394 34.7956 GPRESSAVG: 711000 17.8755 4.80217 -24.1991 3.71025 -57.4604 -5.68291 -24.8723 -6.10459 34.8258 TIMING: 711000 CPU: 1850.33, 0.00260439/step Wall: 1850.33, 0.00260439/step, 6.72004 hours remaining, 208.062500 MB of memory in use. ENERGY: 711000 589.2430 1821.5672 1712.0975 92.2614 -212180.0311 18304.8533 0.0000 0.0000 34716.8697 -154943.1390 301.0827 -189660.0087 -154848.9020 300.6783 31.9610 62.0993 564148.5788 -1.6860 -1.5864 PRESSURE: 712000 64.1398 -70.4271 -6.39497 -70.4276 -119.85 49.9779 -6.39498 49.9761 -113.6 GPRESSURE: 712000 40.9644 7.38893 -46.3282 -55.0801 -70.7231 57.8559 -65.5998 -17.6776 -31.902 PRESSAVG: 712000 -17.9185 16.9883 -22.2159 16.9883 28.6296 37.3584 -22.2159 37.3585 -3.03971 GPRESSAVG: 712000 -17.8253 17.024 -22.5781 16.9345 28.747 37.1273 -21.812 37.2527 -3.08085 TIMING: 712000 CPU: 1852.92, 0.00258414/step Wall: 1852.92, 0.00258414/step, 6.66708 hours remaining, 208.062500 MB of memory in use. ENERGY: 712000 641.0800 1812.0589 1717.8924 100.9181 -211811.6594 18156.6473 0.0000 0.0000 34720.5183 -154662.5444 301.1143 -189383.0627 -154563.2977 300.8282 -56.4367 -20.5536 562786.7671 2.5571 2.6136 LDB: ============= START OF LOAD BALANCING ============== 1856.85 LDB: ============== END OF LOAD BALANCING =============== 1856.85 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1856.85 LDB: ============= START OF LOAD BALANCING ============== 1857.11 LDB: Largest compute 5841 load 0.025285 is 21.1% of average load 0.119595 LDB: Average compute 0.001334 is 1.1% of average load 0.119595 LDB: TIME 1857.11 LOAD: AVG 0.119595 MAX 0.162665 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.66 MB LDB: TIME 1857.11 LOAD: AVG 0.119595 MAX 0.162665 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.805 MB LDB: TIME 1857.11 LOAD: AVG 0.119595 MAX 0.162665 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.805 MB LDB: ============== END OF LOAD BALANCING =============== 1857.11 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1857.12 PRESSURE: 713000 6.11868 3.52636 -43.6563 3.52661 -56.3621 -85.7831 -43.6575 -85.7829 212.441 GPRESSURE: 713000 30.14 63.4095 16.181 38.4827 -26.5227 -24.3161 42.7084 -124.132 265.631 PRESSAVG: 713000 52.4467 -19.1992 14.5594 -19.1992 -13.8541 17.5641 14.5594 17.5641 -32.7524 GPRESSAVG: 713000 52.1595 -19.0662 14.5004 -19.2529 -13.7381 18.0749 14.3788 17.0341 -32.6617 TIMING: 713000 CPU: 1855.51, 0.0025962/step Wall: 1855.51, 0.0025962/step, 6.69748 hours remaining, 206.316406 MB of memory in use. ENERGY: 713000 560.9560 1845.8196 1720.0102 93.9602 -212201.0555 18207.1469 0.0000 0.0000 34744.2111 -155028.9516 301.3198 -189773.1627 -154935.7837 300.3735 54.0658 89.7496 561451.5164 1.9467 1.9199 PRESSURE: 714000 -94.1317 59.3427 57.1364 59.3439 354.118 123.721 57.1353 123.72 192.364 GPRESSURE: 714000 -55.0776 65.8228 73.1753 34.4651 362.558 123.224 -24.72 54.6706 246.218 PRESSAVG: 714000 8.22879 -8.55347 20.9134 -8.55348 -0.0192264 -57.1184 20.9134 -57.1184 -5.90413 GPRESSAVG: 714000 8.51621 -8.83114 21.0988 -8.4339 -0.0586535 -57.1375 20.4416 -56.48 -5.96096 TIMING: 714000 CPU: 1858.09, 0.00258043/step Wall: 1858.09, 0.00258043/step, 6.65608 hours remaining, 206.328125 MB of memory in use. ENERGY: 714000 640.3185 1780.7933 1721.0518 95.4743 -212966.7258 18711.2051 0.0000 0.0000 34490.7671 -155527.1157 299.1218 -190017.8828 -155432.6514 299.9936 150.7836 184.5660 561861.4228 0.7685 0.8322 PRESSURE: 715000 314.059 -25.3017 -100.134 -25.3021 61.5557 -110.32 -100.134 -110.32 -20.8325 GPRESSURE: 715000 336.827 -71.1514 -76.2574 18.9854 59.7672 -43.9376 -97.6226 -108.369 60.1533 PRESSAVG: 715000 -35.9224 -4.05274 1.84509 -4.05273 24.0665 -13.4922 1.84507 -13.4922 -3.66229 GPRESSAVG: 715000 -36.1547 -4.28753 1.7159 -3.44945 24.2379 -13.5396 2.38166 -13.8899 -3.49501 TIMING: 715000 CPU: 1860.68, 0.00258049/step Wall: 1860.68, 0.00258049/step, 6.65552 hours remaining, 206.328125 MB of memory in use. ENERGY: 715000 601.0630 1717.6526 1707.9595 93.4904 -212726.9099 18462.2049 0.0000 0.0000 34641.6751 -155502.8644 300.4306 -190144.5395 -155413.0188 298.3601 118.2608 152.2491 560045.1147 -5.1727 -5.1373 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 715000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 715000 WRITING COORDINATES TO RESTART FILE AT STEP 715000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 715000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 716000 -251.885 170.354 21.982 170.354 -321.968 45.4192 21.9818 45.4203 -134.29 GPRESSURE: 716000 -163.301 241.29 -33.6357 70.2901 -297.922 61.3544 7.82029 -8.92645 -133.772 PRESSAVG: 716000 -35.2713 13.1753 20.0374 13.1753 9.25033 22.1043 20.0374 22.1043 25.8949 GPRESSAVG: 716000 -34.9409 13.6188 20.1328 12.4714 9.19513 22.0566 19.8048 22.2563 25.7272 TIMING: 716000 CPU: 1863.38, 0.00270155/step Wall: 1863.38, 0.00270155/step, 6.96699 hours remaining, 206.328125 MB of memory in use. ENERGY: 716000 625.8725 1747.3901 1719.8132 97.7944 -211933.4937 17928.2887 0.0000 0.0000 34370.5397 -155443.7950 298.0791 -189814.3347 -155347.4444 299.1575 -236.0475 -198.3318 562649.9036 -0.0420 -0.0062 LDB: ============= START OF LOAD BALANCING ============== 1867.31 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 1867.31 LDB: =============== DONE WITH MIGRATION ================ 1867.31 LDB: ============= START OF LOAD BALANCING ============== 1867.57 LDB: Largest compute 5840 load 0.022519 is 18.8% of average load 0.119623 LDB: Average compute 0.001321 is 1.1% of average load 0.119623 LDB: TIME 1867.57 LOAD: AVG 0.119623 MAX 0.16589 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.75 MB LDB: TIME 1867.57 LOAD: AVG 0.119623 MAX 0.16589 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.758 MB LDB: TIME 1867.57 LOAD: AVG 0.119623 MAX 0.16589 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.758 MB LDB: ============== END OF LOAD BALANCING =============== 1867.57 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1867.58 PRESSURE: 717000 -214.446 -54.3432 38.7307 -54.3429 28.1296 -37.6789 38.7311 -37.68 224.698 GPRESSURE: 717000 -121.459 -60.2584 8.38974 -13.25 35.6799 32.3193 57.1614 -4.19215 228.827 PRESSAVG: 717000 -16.9663 6.6513 0.730892 6.65134 34.737 -25.8766 0.730945 -25.8765 -23.8018 GPRESSAVG: 717000 -16.8559 6.51535 0.764038 7.21875 34.7581 -26.0348 0.501088 -25.6265 -23.613 TIMING: 717000 CPU: 1865.98, 0.0026007/step Wall: 1865.98, 0.0026007/step, 6.70621 hours remaining, 206.214844 MB of memory in use. ENERGY: 717000 591.0814 1794.9122 1717.9966 91.4500 -212400.3505 18209.3472 0.0000 0.0000 34460.1429 -155535.4203 298.8562 -189995.5631 -155442.9402 299.2018 12.7938 47.6824 561966.5757 -2.0104 -1.9036 PRESSURE: 718000 114.808 129.485 -95.8391 129.485 -92.9266 -124.496 -95.8385 -124.495 292.151 GPRESSURE: 718000 199.385 186.139 -61.6326 118.108 -40.0109 -98.7143 -42.7386 -63.1045 254.853 PRESSAVG: 718000 -2.14742 9.9596 -8.6876 9.95961 -23.1929 -11.2139 -8.68761 -11.2139 37.011 GPRESSAVG: 718000 -2.11785 9.82764 -8.44521 10.2575 -23.0399 -11.1515 -8.52883 -11.3026 36.8087 TIMING: 718000 CPU: 1868.56, 0.00258034/step Wall: 1868.56, 0.00258034/step, 6.65298 hours remaining, 206.417969 MB of memory in use. ENERGY: 718000 598.0427 1803.3926 1742.1548 102.0119 -212478.2560 18485.4451 0.0000 0.0000 34559.5130 -155187.6960 299.7180 -189747.2090 -155094.4759 299.3192 104.6774 138.0757 561160.4682 3.8902 3.8836 PRESSURE: 719000 -80.1302 -175.209 -111.802 -175.208 -101.258 5.25738 -111.803 5.25818 50.0296 GPRESSURE: 719000 -66.1903 -153.465 -112.2 -199.51 -24.2698 30.3149 -104.952 -74.6555 36.0617 PRESSAVG: 719000 1.0151 6.34667 10.5134 6.34667 -13.2416 -1.10622 10.5133 -1.10621 20.3777 GPRESSAVG: 719000 0.740604 6.5956 10.2079 5.64814 -13.3398 -0.77362 10.5738 -1.23348 20.3771 TIMING: 719000 CPU: 1871.14, 0.0025848/step Wall: 1871.14, 0.0025848/step, 6.66376 hours remaining, 206.417969 MB of memory in use. ENERGY: 719000 598.1067 1776.8035 1722.8716 104.1606 -212045.2641 18104.7270 0.0000 0.0000 34563.3961 -155175.1986 299.7517 -189738.5947 -155076.9489 299.2403 -43.7861 -18.1328 562511.4897 2.7171 2.5926 PRESSURE: 720000 -46.5765 66.1223 -84.6382 66.1239 -125.776 -13.2273 -84.6383 -13.2263 -118.129 GPRESSURE: 720000 -42.142 31.3634 14.6595 20.5786 -30.6311 -56.3617 -127.322 29.0682 -122.289 PRESSAVG: 720000 -21.0223 -0.854706 39.6388 -0.854727 5.43498 -11.8204 39.6388 -11.8203 24.2795 GPRESSAVG: 720000 -21.2762 -0.968385 39.9993 -1.01995 5.18778 -11.7663 39.2379 -11.7538 24.3327 TIMING: 720000 CPU: 1873.73, 0.00258314/step Wall: 1873.73, 0.00258314/step, 6.65876 hours remaining, 206.417969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 720000 603.6035 1727.5190 1732.6243 102.1080 -211923.2996 18164.3397 0.0000 0.0000 34263.8308 -155329.2744 297.1537 -189593.1052 -155229.3611 299.9758 -96.8273 -65.0208 562830.9308 2.8974 2.7481 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 720000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 720000 WRITING COORDINATES TO RESTART FILE AT STEP 720000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 720000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 1877.69 LDB: ============== END OF LOAD BALANCING =============== 1877.69 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1877.69 LDB: ============= START OF LOAD BALANCING ============== 1877.95 LDB: Largest compute 5840 load 0.023148 is 19.4% of average load 0.119625 LDB: Average compute 0.001324 is 1.1% of average load 0.119625 LDB: TIME 1877.96 LOAD: AVG 0.119625 MAX 0.16313 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.672 MB LDB: TIME 1877.96 LOAD: AVG 0.119625 MAX 0.16313 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.746 MB LDB: TIME 1877.96 LOAD: AVG 0.119625 MAX 0.16313 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.746 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1877.96 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1877.96 PRESSURE: 721000 4.25802 -103.188 117.553 -103.189 -155.12 111.294 117.554 111.294 259.709 GPRESSURE: 721000 79.1926 -84.8358 125.803 -36.6298 -141.236 98.8595 121.569 105.535 271.307 PRESSAVG: 721000 4.8188 -39.5029 18.4722 -39.5029 2.28123 -28.5491 18.4723 -28.5491 1.17651 GPRESSAVG: 721000 4.98226 -39.7235 18.4026 -39.4088 2.36913 -28.9965 18.1663 -28.2926 0.925943 TIMING: 721000 CPU: 1876.36, 0.00263828/step Wall: 1876.36, 0.00263828/step, 6.80016 hours remaining, 208.121094 MB of memory in use. ENERGY: 721000 594.4581 1764.4150 1717.8127 106.4871 -212184.0297 18325.2433 0.0000 0.0000 34397.6857 -155277.9279 298.3146 -189675.6135 -155187.0868 299.4400 36.2826 69.7547 561840.0555 2.7588 2.7591 PRESSURE: 722000 -96.1702 19.4136 -103.113 19.4129 -191.265 100.583 -103.112 100.584 -38.766 GPRESSURE: 722000 -68.4402 17.6309 -29.1127 -16.9925 -92.226 79.0556 -85.8578 95.2783 -53.8154 PRESSAVG: 722000 -18.3075 5.41693 2.88132 5.41695 -27.5984 -19.6806 2.88132 -19.6806 33.891 GPRESSAVG: 722000 -18.3859 5.37991 2.49608 5.40124 -27.313 -19.7945 3.11701 -19.5256 33.8213 TIMING: 722000 CPU: 1878.95, 0.00258125/step Wall: 1878.95, 0.00258125/step, 6.65247 hours remaining, 208.191406 MB of memory in use. ENERGY: 722000 603.3003 1808.1846 1697.7986 97.7061 -211938.9365 17913.0176 0.0000 0.0000 34724.7911 -155094.1383 301.1514 -189818.9293 -154997.5453 299.7604 -108.7337 -71.4939 560912.9922 -4.0050 -3.9592 PRESSURE: 723000 -84.6909 116.333 -76.8461 116.333 18.6831 56.3155 -76.8463 56.3159 171.869 GPRESSURE: 723000 -74.2782 146.984 25.0276 41.8975 77.6083 -7.22788 -95.509 43.592 204.183 PRESSAVG: 723000 18.1263 -12.4492 10.4867 -12.4492 1.90024 15.4959 10.4867 15.4959 -15.4605 GPRESSAVG: 723000 17.9068 -12.5855 10.69 -12.83 1.85185 15.61 10.4329 15.6419 -15.3522 TIMING: 723000 CPU: 1881.53, 0.00258754/step Wall: 1881.53, 0.00258754/step, 6.66796 hours remaining, 208.191406 MB of memory in use. ENERGY: 723000 561.2704 1811.0151 1731.0058 88.8858 -212467.6066 18366.7369 0.0000 0.0000 34478.0575 -155430.6352 299.0116 -189908.6926 -155336.7177 299.3257 35.2871 69.1709 563127.6591 1.5220 1.4688 PRESSURE: 724000 10.0806 70.454 1.97749 70.4545 63.8968 -47.024 1.97692 -47.0251 120.487 GPRESSURE: 724000 72.742 83.2989 -20.8404 139.116 108.134 -65.9752 27.6201 -138.338 123.828 PRESSAVG: 724000 4.02147 47.1402 26.8649 47.1402 7.06097 -12.2512 26.8649 -12.2512 -19.0051 GPRESSAVG: 724000 3.92078 47.4529 26.3434 47.0312 7.20612 -12.0238 27.0746 -12.7873 -18.9448 TIMING: 724000 CPU: 1884.12, 0.00259094/step Wall: 1884.12, 0.00259094/step, 6.676 hours remaining, 208.191406 MB of memory in use. ENERGY: 724000 618.6209 1753.1720 1750.1794 90.2844 -212599.1702 18499.4118 0.0000 0.0000 34609.6655 -155277.8361 300.1530 -189887.5016 -155176.4614 299.1104 64.8216 101.5679 560462.0147 -2.6409 -2.6060 LDB: ============= START OF LOAD BALANCING ============== 1888.05 LDB: ============== END OF LOAD BALANCING =============== 1888.05 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1888.06 LDB: ============= START OF LOAD BALANCING ============== 1888.32 LDB: Largest compute 5841 load 0.023285 is 19.5% of average load 0.119573 LDB: Average compute 0.001328 is 1.1% of average load 0.119573 LDB: TIME 1888.32 LOAD: AVG 0.119573 MAX 0.164998 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.789 MB LDB: TIME 1888.32 LOAD: AVG 0.119573 MAX 0.164998 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.789 MB LDB: TIME 1888.32 LOAD: AVG 0.119573 MAX 0.164998 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.789 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1888.32 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1888.33 PRESSURE: 725000 54.723 65.2316 249.882 65.2308 -15.3576 -98.0781 249.881 -98.0775 139.571 GPRESSURE: 725000 69.2238 109.557 221.658 37.552 44.2889 -123.531 281.937 -75.2609 155.797 PRESSAVG: 725000 13.5692 -4.33823 -19.1681 -4.3382 18.8864 -24.8057 -19.1681 -24.8057 -26.1192 GPRESSAVG: 725000 13.9448 -4.67247 -19.293 -4.48407 18.5133 -24.4049 -18.8416 -24.6935 -26.1257 TIMING: 725000 CPU: 1886.72, 0.00260031/step Wall: 1886.72, 0.00260031/step, 6.6994 hours remaining, 207.625000 MB of memory in use. ENERGY: 725000 582.8627 1771.9964 1735.1582 98.5401 -212919.2201 18467.0538 0.0000 0.0000 34691.4329 -155572.1758 300.8621 -190263.6088 -155477.0466 299.0338 59.6454 89.7698 560726.9067 2.1122 2.1108 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 725000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 725000 WRITING COORDINATES TO RESTART FILE AT STEP 725000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 725000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 726000 104.775 49.1933 72.9535 49.1926 -61.1714 135.23 72.9537 135.23 44.9735 GPRESSURE: 726000 134.149 53.5243 16.8869 156.433 -11.2713 144.423 79.5072 125.198 58.1971 PRESSAVG: 726000 37.5197 -5.90832 26.0592 -5.90829 -53.1756 5.79884 26.0591 5.79883 12.6333 GPRESSAVG: 726000 37.2402 -5.61394 26.1289 -5.92343 -53.0034 5.13719 25.839 5.58625 12.5955 TIMING: 726000 CPU: 1889.33, 0.00260449/step Wall: 1889.33, 0.00260449/step, 6.70944 hours remaining, 207.761719 MB of memory in use. ENERGY: 726000 568.8594 1791.3141 1746.1491 113.1683 -212192.3814 18210.0441 0.0000 0.0000 34288.4117 -155474.4348 297.3669 -189762.8465 -155373.6478 299.1836 29.5256 60.3583 562379.9819 -1.0076 -1.0559 PRESSURE: 727000 -18.6804 145.634 187.49 145.634 -139.112 -38.7989 187.491 -38.7998 -15.3613 GPRESSURE: 727000 19.2909 124.28 165.3 129.086 -99.8369 12.9928 120.457 -38.0749 17.7474 PRESSAVG: 727000 36.4972 -8.40467 31.2702 -8.40474 -1.16758 -6.13817 31.2702 -6.13817 -15.1262 GPRESSAVG: 727000 36.6869 -8.40515 31.3587 -8.02899 -1.22478 -6.17565 31.2935 -6.08311 -15.101 TIMING: 727000 CPU: 1891.91, 0.00258341/step Wall: 1891.91, 0.00258341/step, 6.65444 hours remaining, 207.761719 MB of memory in use. ENERGY: 727000 610.5393 1756.6721 1691.5014 106.0844 -212738.9033 18462.3975 0.0000 0.0000 34402.2894 -155709.4190 298.3545 -190111.7085 -155612.4562 298.9774 -57.7180 -20.9329 561946.3473 6.7345 6.7870 PRESSURE: 728000 -93.4652 -63.3342 -29.512 -63.3353 36.9714 206.577 -29.5107 206.576 240.69 GPRESSURE: 728000 -11.936 -166.353 -11.1419 -64.9001 59.096 187.175 -21.5834 41.9372 247.82 PRESSAVG: 728000 13.3817 14.878 52.6447 14.878 -14.3787 -24.9174 52.6447 -24.9174 7.02263 GPRESSAVG: 728000 13.4535 14.4943 52.7194 14.7062 -14.2237 -25.0336 52.4573 -24.8873 7.04478 TIMING: 728000 CPU: 1894.49, 0.00258026/step Wall: 1894.49, 0.00258026/step, 6.6456 hours remaining, 207.761719 MB of memory in use. ENERGY: 728000 590.5054 1842.0559 1747.0884 106.9334 -212730.8427 18312.5372 0.0000 0.0000 34630.2761 -155501.4463 300.3317 -190131.7223 -155412.8003 298.7670 61.3986 98.3266 560075.9731 2.0085 2.0915 LDB: ============= START OF LOAD BALANCING ============== 1898.42 LDB: ============== END OF LOAD BALANCING =============== 1898.42 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1898.42 LDB: ============= START OF LOAD BALANCING ============== 1898.68 LDB: Largest compute 5841 load 0.024024 is 20.1% of average load 0.119565 LDB: Average compute 0.001327 is 1.1% of average load 0.119565 LDB: TIME 1898.69 LOAD: AVG 0.119565 MAX 0.167935 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.48 MB LDB: TIME 1898.69 LOAD: AVG 0.119565 MAX 0.167935 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.559 MB LDB: TIME 1898.69 LOAD: AVG 0.119565 MAX 0.167935 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.559 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1898.69 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1898.69 PRESSURE: 729000 -409.883 -22.1042 -86.888 -22.1055 -14.918 -49.0665 -86.8873 -49.0669 99.0015 GPRESSURE: 729000 -315.729 39.6949 -55.3646 -88.9942 7.46361 -100.521 -128.112 -41.2672 83.8902 PRESSAVG: 729000 -16.3347 -8.23732 -12.4227 -8.2373 34.35 -3.88135 -12.4227 -3.88137 -15.5826 GPRESSAVG: 729000 -15.9471 -8.36406 -12.5813 -8.25232 34.158 -3.51047 -12.1029 -3.99339 -15.8477 TIMING: 729000 CPU: 1897.1, 0.00260857/step Wall: 1897.1, 0.00260857/step, 6.7178 hours remaining, 207.667969 MB of memory in use. ENERGY: 729000 576.8437 1794.2305 1726.6097 99.0440 -212377.4806 18256.4788 0.0000 0.0000 34364.9467 -155559.3271 298.0306 -189924.2739 -155465.1730 298.3804 -108.5997 -74.7918 562918.6820 0.8109 0.7877 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 730000 WRITING COORDINATES TO RESTART FILE AT STEP 730000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 730000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 730000 -221.681 -3.86258 -77.6605 -3.86332 -54.4395 99.9092 -77.6606 99.9099 136.771 GPRESSURE: 730000 -190.652 21.3939 -128.675 -63.8019 -18.1978 191.503 -62.8274 88.6933 156.194 PRESSAVG: 730000 -20.962 7.31168 -20.2666 7.31165 9.79801 9.78672 -20.2666 9.78669 -12.9741 GPRESSAVG: 730000 -21.0538 7.51373 -20.1506 7.50344 10.0443 9.38407 -20.6354 9.85688 -12.7174 TIMING: 730000 CPU: 1899.77, 0.00266992/step Wall: 1899.77, 0.00266992/step, 6.87504 hours remaining, 207.679688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 730000 585.3694 1844.9816 1740.6445 107.6136 -212534.2265 18275.6389 0.0000 0.0000 34347.3733 -155632.6051 297.8782 -189979.9784 -155528.8132 298.5526 -46.4499 -17.5518 562403.8729 -8.0460 -7.9090 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 730000 PRESSURE: 731000 -41.377 49.3285 34.9393 49.3284 -43.4161 -112.932 34.9392 -112.933 -160.941 GPRESSURE: 731000 21.339 84.5465 34.6889 63.0281 -12.8086 -201.541 -14.9533 -85.6722 -164.126 PRESSAVG: 731000 -24.2675 -8.98749 12.3106 -8.98746 19.1449 7.85967 12.3106 7.85974 28.5501 GPRESSAVG: 731000 -24.3822 -8.95463 12.6114 -9.4021 19.2891 7.76077 12.3907 8.05159 28.7152 TIMING: 731000 CPU: 1902.36, 0.00258796/step Wall: 1902.36, 0.00258796/step, 6.66329 hours remaining, 207.679688 MB of memory in use. ENERGY: 731000 603.3747 1832.3412 1727.5102 101.1682 -212409.1583 18100.5790 0.0000 0.0000 34570.0641 -155474.1208 299.8095 -190044.1849 -155382.8650 298.2181 -81.9114 -51.8651 561429.4517 7.8092 7.8740 PRESSURE: 732000 -191.688 47.4149 -29.3402 47.4153 -10.4474 -33.7273 -29.3402 -33.7264 -5.79422 GPRESSURE: 732000 -207.559 29.0388 -27.4444 63.3742 70.5559 -71.9045 -19.4067 -100.125 35.1825 PRESSAVG: 732000 5.77701 -33.711 2.68842 -33.711 -0.770072 -1.98887 2.6884 -1.98888 -17.6569 GPRESSAVG: 732000 5.70155 -33.8399 2.4768 -33.6714 -0.640184 -1.57879 2.99759 -2.04738 -17.7526 TIMING: 732000 CPU: 1904.94, 0.00258618/step Wall: 1904.94, 0.00258618/step, 6.65799 hours remaining, 207.679688 MB of memory in use. ENERGY: 732000 586.1981 1776.0697 1717.8718 100.8691 -212283.1146 18191.7876 0.0000 0.0000 34480.9277 -155429.3905 299.0365 -189910.3183 -155334.4314 298.9987 -69.3099 -33.9401 562756.3849 -4.2166 -4.2304 LDB: ============= START OF LOAD BALANCING ============== 1908.87 LDB: ============== END OF LOAD BALANCING =============== 1908.87 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1908.88 LDB: ============= START OF LOAD BALANCING ============== 1909.13 LDB: Largest compute 5841 load 0.021806 is 18.2% of average load 0.119651 LDB: Average compute 0.001321 is 1.1% of average load 0.119651 LDB: TIME 1909.14 LOAD: AVG 0.119651 MAX 0.165203 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.457 MB LDB: TIME 1909.14 LOAD: AVG 0.119651 MAX 0.165203 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.586 MB LDB: TIME 1909.14 LOAD: AVG 0.119651 MAX 0.165203 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.586 MB LDB: ============== END OF LOAD BALANCING =============== 1909.14 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1909.14 PRESSURE: 733000 43.4597 13.206 -110.945 13.2059 -5.86258 -6.01556 -110.945 -6.01338 -15.4471 GPRESSURE: 733000 105.324 45.2054 -34.0182 -15.3543 23.79 5.03187 -144.895 -70.7678 -9.61252 PRESSAVG: 733000 -13.1385 18.61 0.380824 18.61 8.31811 -25.0538 0.380818 -25.0539 2.81168 GPRESSAVG: 733000 -13.17 18.5115 0.387302 18.6029 7.98494 -25.0746 0.689076 -25.0186 3.0425 TIMING: 733000 CPU: 1907.54, 0.00259895/step Wall: 1907.54, 0.00259895/step, 6.69012 hours remaining, 204.968750 MB of memory in use. ENERGY: 733000 599.9645 1830.6797 1714.3682 97.1214 -212264.1286 18164.3174 0.0000 0.0000 34515.7633 -155341.9142 299.3386 -189857.6775 -155247.1937 298.9447 7.3833 39.8338 561923.7025 -0.6696 -0.7142 PRESSURE: 734000 50.7185 71.5384 60.5442 71.5382 -117.3 118.683 60.5438 118.683 223.823 GPRESSURE: 734000 26.3123 102.807 34.0725 30.8643 -51.8226 149.283 108.007 18.8672 283.535 PRESSAVG: 734000 2.88346 14.5583 -12.4124 14.5583 15.6881 -26.6792 -12.4124 -26.6792 -19.1949 GPRESSAVG: 734000 2.70484 14.7663 -12.4879 14.1727 15.8346 -26.6836 -12.4032 -26.3696 -19.1586 TIMING: 734000 CPU: 1910.13, 0.0025911/step Wall: 1910.13, 0.0025911/step, 6.66921 hours remaining, 204.968750 MB of memory in use. ENERGY: 734000 621.0080 1780.0316 1746.7749 110.7681 -212225.7694 18257.2586 0.0000 0.0000 34222.3634 -155487.5649 296.7941 -189709.9283 -155397.2113 299.1047 52.4140 86.0082 560323.2973 -0.2078 -0.2064 PRESSURE: 735000 174.485 131.33 169.841 131.329 26.8458 -104.802 169.842 -104.802 153.098 GPRESSURE: 735000 227.042 102.755 132.531 101.205 20.7441 -96.5494 178.561 -151.455 213.967 PRESSAVG: 735000 3.43402 -32.8529 16.5032 -32.8528 14.8467 -3.49589 16.5033 -3.4959 -15.1821 GPRESSAVG: 735000 3.47313 -32.9001 16.3807 -32.6618 15.0162 -3.19637 16.6769 -3.97542 -15.3522 TIMING: 735000 CPU: 1912.71, 0.00257783/step Wall: 1912.71, 0.00257783/step, 6.63433 hours remaining, 204.968750 MB of memory in use. ENERGY: 735000 609.3886 1766.8832 1720.1588 93.5608 -212798.1444 18500.4419 0.0000 0.0000 34308.4827 -155799.2283 297.5410 -190107.7110 -155711.0709 298.4840 118.1428 153.9176 562208.8604 1.0329 1.0457 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 735000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 735000 WRITING COORDINATES TO RESTART FILE AT STEP 735000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 735000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 736000 86.4776 10.815 82.1025 10.816 422.432 2.3352 82.1032 2.33443 -79.1656 GPRESSURE: 736000 138.531 17.755 21.0897 -36.189 424.857 -7.24907 40.8019 7.67238 -24.4104 PRESSAVG: 736000 28.2046 -10.5136 -11.9161 -10.5136 1.43236 -21.0542 -11.916 -21.0543 -29.3458 GPRESSAVG: 736000 28.3077 -10.8965 -11.8636 -10.3494 1.11627 -21.2897 -11.659 -20.9354 -29.0838 TIMING: 736000 CPU: 1915.33, 0.00261827/step Wall: 1915.33, 0.00261827/step, 6.73768 hours remaining, 204.968750 MB of memory in use. ENERGY: 736000 600.3166 1807.4337 1719.5778 110.6939 -212799.4842 18557.6907 0.0000 0.0000 34259.6160 -155744.1555 297.1172 -190003.7715 -155655.3735 297.6267 143.2480 179.6592 559175.4662 0.0971 0.1134 LDB: ============= START OF LOAD BALANCING ============== 1919.26 LDB: ============== END OF LOAD BALANCING =============== 1919.26 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1919.26 LDB: ============= START OF LOAD BALANCING ============== 1919.52 LDB: Largest compute 5841 load 0.024007 is 20.1% of average load 0.119577 LDB: Average compute 0.001329 is 1.1% of average load 0.119577 LDB: TIME 1919.52 LOAD: AVG 0.119577 MAX 0.16519 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.199 MB LDB: TIME 1919.52 LOAD: AVG 0.119577 MAX 0.16519 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.277 MB LDB: TIME 1919.52 LOAD: AVG 0.119577 MAX 0.16519 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.277 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1919.53 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1919.53 PRESSURE: 737000 -186.119 -85.2671 -211.328 -85.2664 -312.718 -137.283 -211.328 -137.283 16.7332 GPRESSURE: 737000 -158.658 -32.2607 -218.512 -121.368 -243.154 -135.603 -152.911 -101.01 23.4977 PRESSAVG: 737000 14.3755 6.51097 -26.7315 6.51094 -4.14169 -9.80607 -26.7315 -9.80606 -20.568 GPRESSAVG: 737000 14.1514 6.94881 -26.9577 6.69205 -3.94871 -9.35456 -26.7124 -10.1777 -20.4851 TIMING: 737000 CPU: 1917.93, 0.0025986/step Wall: 1917.93, 0.0025986/step, 6.68633 hours remaining, 206.761719 MB of memory in use. ENERGY: 737000 612.7810 1803.2334 1704.4937 95.0000 -212119.1514 17988.2507 0.0000 0.0000 34382.3833 -155533.0092 298.1819 -189915.3925 -155442.1514 298.1502 -160.7014 -126.1045 562038.2997 -3.4448 -3.4275 PRESSURE: 738000 216.754 88.9417 -151.622 88.9425 166.196 42.7546 -151.622 42.7551 0.233918 GPRESSURE: 738000 228.389 56.1106 -77.6733 48.7719 164.526 85.7072 -163.046 104.777 81.8975 PRESSAVG: 738000 -10.2236 -2.24747 -36.6895 -2.2475 16.1442 7.14939 -36.6895 7.14944 -0.947983 GPRESSAVG: 738000 -10.1488 -2.25336 -36.3763 -2.37388 16.3604 6.71441 -37.1444 7.20707 -1.25223 TIMING: 738000 CPU: 1920.52, 0.00258643/step Wall: 1920.52, 0.00258643/step, 6.65432 hours remaining, 206.964844 MB of memory in use. ENERGY: 738000 588.7522 1832.2682 1725.1411 102.5042 -212383.6650 18493.9773 0.0000 0.0000 34310.9583 -155330.0638 297.5624 -189641.0220 -155238.0866 298.8139 127.7280 158.2709 562093.2823 1.6575 1.6531 PRESSURE: 739000 -121.964 7.08834 -48.7878 7.08655 -204.233 52.7049 -48.7879 52.7055 -211.198 GPRESSURE: 739000 -128.003 41.6693 -180.185 -3.1708 -174.046 144.616 -12.2089 -79.9436 -139.306 PRESSAVG: 739000 -12.6057 3.87438 -24.7395 3.87436 3.50809 23.4329 -24.7395 23.4329 -2.74022 GPRESSAVG: 739000 -12.619 3.9862 -24.9112 3.1323 3.18434 23.5692 -24.4866 23.7568 -2.29077 TIMING: 739000 CPU: 1923.11, 0.00259243/step Wall: 1923.11, 0.00259243/step, 6.66902 hours remaining, 206.964844 MB of memory in use. ENERGY: 739000 610.9276 1776.0704 1742.7349 107.1559 -212133.9913 17996.9825 0.0000 0.0000 34674.0281 -155226.0920 300.7112 -189900.1201 -155136.5587 299.3202 -179.1314 -147.1183 561877.4964 -3.9459 -3.9085 PRESSURE: 740000 -46.7774 -56.7691 -202.274 -56.7683 -195.364 81.864 -202.275 81.8633 -113.219 GPRESSURE: 740000 -1.81516 -83.4252 -224.421 -25.0224 -170.899 37.8783 -81.6391 59.7347 -79.8696 PRESSAVG: 740000 -5.57505 23.521 -22.9359 23.521 -28.7979 -5.2669 -22.9359 -5.26687 29.3414 GPRESSAVG: 740000 -5.42446 23.2135 -22.9286 24.0737 -28.797 -5.42135 -22.8115 -5.32076 29.2615 TIMING: 740000 CPU: 1925.7, 0.0025921/step Wall: 1925.7, 0.0025921/step, 6.66745 hours remaining, 206.964844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 740000 626.2392 1843.1453 1723.9513 102.5384 -211849.3543 18131.8071 0.0000 0.0000 34477.3682 -154944.3049 299.0056 -189421.6731 -154855.9444 299.8532 -118.4536 -84.1945 564050.2816 -1.6772 -1.6533 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 740000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 740000 WRITING COORDINATES TO RESTART FILE AT STEP 740000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 740000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 1929.65 LDB: ============== END OF LOAD BALANCING =============== 1929.65 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1929.65 LDB: ============= START OF LOAD BALANCING ============== 1929.91 LDB: Largest compute 5841 load 0.023798 is 19.9% of average load 0.119481 LDB: Average compute 0.001329 is 1.1% of average load 0.119481 LDB: TIME 1929.91 LOAD: AVG 0.119481 MAX 0.16664 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.926 MB LDB: TIME 1929.91 LOAD: AVG 0.119481 MAX 0.16664 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.129 MB LDB: TIME 1929.91 LOAD: AVG 0.119481 MAX 0.16664 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.129 MB LDB: ============== END OF LOAD BALANCING =============== 1929.92 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1929.92 PRESSURE: 741000 -152.508 -97.3136 14.9743 -97.313 66.5003 -33.2608 14.9749 -33.2603 156.898 GPRESSURE: 741000 -146.983 -65.3146 -33.7666 -74.2286 123.674 -57.8962 39.7916 -36.4143 197.099 PRESSAVG: 741000 23.1896 24.9193 -5.91296 24.9192 -11.8128 -16.5096 -5.91295 -16.5096 -3.53255 GPRESSAVG: 741000 23.0385 24.5397 -5.85705 25.4892 -11.6159 -16.3435 -6.2308 -16.5502 -3.53693 TIMING: 741000 CPU: 1928.32, 0.00262086/step Wall: 1928.32, 0.00262086/step, 6.74072 hours remaining, 205.738281 MB of memory in use. ENERGY: 741000 631.4825 1761.0926 1731.6145 101.6707 -212061.5252 18236.6744 0.0000 0.0000 34404.4186 -155194.5719 298.3730 -189598.9905 -155098.3606 300.0424 23.6299 57.9299 561311.1925 2.6147 2.6286 PRESSURE: 742000 -252.445 -178.06 -54.567 -178.06 -229.244 45.2099 -54.5678 45.2088 -145.437 GPRESSURE: 742000 -213.852 -149.265 -9.68295 -181.244 -203.945 16.0545 -105.237 62.2075 -118.502 PRESSAVG: 742000 -37.8591 15.7083 -17.4061 15.7084 52.9789 -0.315709 -17.4061 -0.315707 -16.7891 GPRESSAVG: 742000 -37.6227 16.0035 -17.1088 15.482 52.9271 0.134328 -17.7 -0.36468 -16.7697 TIMING: 742000 CPU: 1930.91, 0.0025873/step Wall: 1930.91, 0.0025873/step, 6.65367 hours remaining, 205.804688 MB of memory in use. ENERGY: 742000 615.7702 1778.6638 1756.9471 97.1840 -212070.5858 17890.1782 0.0000 0.0000 34429.3785 -155502.4640 298.5894 -189931.8425 -155416.3828 299.4176 -209.0422 -178.7664 561016.7651 -0.5564 -0.4884 PRESSURE: 743000 -58.5494 -125.971 -71.6343 -125.971 328.884 12.2195 -71.6338 12.2186 171.668 GPRESSURE: 743000 -30.9295 -113.357 -124.376 -44.0107 329.782 -59.7313 10.8494 64.4837 234.103 PRESSAVG: 743000 -14.7559 -31.8098 -13.1157 -31.8098 11.3362 -13.2876 -13.1157 -13.2876 6.15433 GPRESSAVG: 743000 -14.7708 -32.0665 -13.0441 -31.8645 11.3147 -13.1999 -13.0406 -12.8446 6.2319 TIMING: 743000 CPU: 1933.5, 0.00258925/step Wall: 1933.5, 0.00258925/step, 6.65798 hours remaining, 205.804688 MB of memory in use. ENERGY: 743000 594.4402 1801.4602 1732.6192 101.8736 -212708.5949 18569.0500 0.0000 0.0000 34580.7989 -155328.3527 299.9026 -189909.1516 -155233.6433 299.9844 147.3341 177.6517 560674.7689 0.9115 0.9253 PRESSURE: 744000 58.6602 3.75228 -108.399 3.75262 -112.459 -134.576 -108.399 -134.576 183.088 GPRESSURE: 744000 61.0898 40.3327 -91.5223 48.9864 -64.5056 -126.214 -150.823 -152.314 224.131 PRESSAVG: 744000 -3.47389 23.9768 -21.0961 23.9768 25.3754 4.70638 -21.0961 4.70638 -16.3468 GPRESSAVG: 744000 -3.38268 24.0387 -21.4931 24.0728 25.5008 4.77403 -21.0008 4.77344 -16.5571 TIMING: 744000 CPU: 1936.09, 0.00259319/step Wall: 1936.09, 0.00259319/step, 6.66737 hours remaining, 205.804688 MB of memory in use. ENERGY: 744000 607.3359 1765.2626 1732.0563 97.2266 -212744.3332 18480.6306 0.0000 0.0000 34450.9745 -155610.8467 298.7767 -190061.8212 -155513.9177 298.7594 43.0963 73.5717 561748.2993 1.8515 1.8537 LDB: ============= START OF LOAD BALANCING ============== 1940.02 LDB: ============== END OF LOAD BALANCING =============== 1940.02 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1940.02 LDB: ============= START OF LOAD BALANCING ============== 1940.29 LDB: Largest compute 5841 load 0.024645 is 20.6% of average load 0.119571 LDB: Average compute 0.001332 is 1.1% of average load 0.119571 LDB: TIME 1940.29 LOAD: AVG 0.119571 MAX 0.165577 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.117 MB LDB: TIME 1940.29 LOAD: AVG 0.119571 MAX 0.165577 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.316 MB LDB: TIME 1940.29 LOAD: AVG 0.119571 MAX 0.165577 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.316 MB LDB: ============== END OF LOAD BALANCING =============== 1940.29 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1940.3 PRESSURE: 745000 -4.42336 -101.514 207.347 -101.515 -64.1157 -106.103 207.346 -106.104 99.8688 GPRESSURE: 745000 32.3026 -136.902 231.209 -108.248 -10.4641 -87.3636 130.161 -73.0773 104.57 PRESSAVG: 745000 13.1754 15.7252 7.24199 15.7252 -13.7881 36.4137 7.24196 36.4137 19.2404 GPRESSAVG: 745000 12.8055 16.4006 7.46466 15.4932 -13.6463 36.6075 7.13064 36.2769 19.2208 TIMING: 745000 CPU: 1938.7, 0.00261235/step Wall: 1938.7, 0.00261235/step, 6.71591 hours remaining, 207.718750 MB of memory in use. ENERGY: 745000 630.9374 1789.0356 1727.3435 101.4090 -212630.6910 18444.8368 0.0000 0.0000 34790.6317 -155146.4970 301.7224 -189937.1287 -155049.6527 298.7982 10.4433 42.1363 563292.8045 6.2092 6.1267 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 745000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 745000 WRITING COORDINATES TO RESTART FILE AT STEP 745000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 745000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 746000 -3.26464 -130.412 -86.3076 -130.411 189.571 -57.1157 -86.307 -57.1171 77.2538 GPRESSURE: 746000 29.6779 -131.558 -113.285 -120.844 219.505 -64.4974 -177.489 -93.1118 114.018 PRESSAVG: 746000 -8.20303 3.53124 5.16183 3.53122 11.0052 -4.9409 5.16181 -4.94093 15.1347 GPRESSAVG: 746000 -8.02332 3.10763 5.3146 3.60108 10.8952 -4.83084 5.01606 -4.89687 15.0197 TIMING: 746000 CPU: 1941.37, 0.00266736/step Wall: 1941.37, 0.00266736/step, 6.85659 hours remaining, 207.921875 MB of memory in use. ENERGY: 746000 645.6183 1804.9615 1726.5565 113.1553 -212772.3766 18572.4084 0.0000 0.0000 34567.6923 -155341.9844 299.7890 -189909.6767 -155257.6555 299.6174 87.8533 121.0669 562685.9401 5.9790 5.9639 PRESSURE: 747000 96.3215 141.64 101.53 141.64 -59.9228 -117.278 101.53 -117.279 249.601 GPRESSURE: 747000 132.802 114.308 97.6585 143.477 3.47393 -186.108 44.4345 -121.712 254.265 PRESSAVG: 747000 27.038 7.60567 -2.66783 7.6057 -21.6201 -6.90725 -2.66784 -6.90724 -13.5985 GPRESSAVG: 747000 26.8159 7.53429 -3.17011 7.81304 -21.6078 -7.09987 -2.3426 -6.95166 -13.1283 TIMING: 747000 CPU: 1943.97, 0.00259533/step Wall: 1943.97, 0.00259533/step, 6.67072 hours remaining, 207.921875 MB of memory in use. ENERGY: 747000 611.0378 1789.2552 1722.2078 103.3276 -212527.5593 18436.9966 0.0000 0.0000 34703.4295 -155161.3048 300.9661 -189864.7343 -155065.7994 299.3975 95.3333 130.1802 562704.8006 -2.7269 -2.6400 PRESSURE: 748000 -47.2037 -18.9479 164.325 -18.9486 -331.419 76.9338 164.326 76.9329 -27.1414 GPRESSURE: 748000 6.68414 -56.4205 73.6991 3.25514 -303.738 98.769 214.162 66.8363 -10.9673 PRESSAVG: 748000 25.1647 11.8432 26.9647 11.8432 -33.1348 33.3713 26.9648 33.3713 13.5626 GPRESSAVG: 748000 25.4986 12.1101 27.0302 11.4774 -33.2286 33.158 26.9868 33.6848 13.1729 TIMING: 748000 CPU: 1946.56, 0.00258987/step Wall: 1946.56, 0.00258987/step, 6.65596 hours remaining, 207.921875 MB of memory in use. ENERGY: 748000 583.9530 1865.4170 1690.6614 102.5465 -212011.3541 18034.8895 0.0000 0.0000 34501.8107 -155232.0760 299.2176 -189733.8867 -155142.4236 299.5008 -135.2547 -102.6736 563340.8421 1.8641 1.8143 LDB: ============= START OF LOAD BALANCING ============== 1950.49 LDB: ============== END OF LOAD BALANCING =============== 1950.49 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1950.49 LDB: ============= START OF LOAD BALANCING ============== 1950.75 LDB: Largest compute 5841 load 0.023314 is 19.5% of average load 0.119558 LDB: Average compute 0.001321 is 1.1% of average load 0.119558 LDB: TIME 1950.75 LOAD: AVG 0.119558 MAX 0.16386 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.969 MB LDB: TIME 1950.75 LOAD: AVG 0.119558 MAX 0.16386 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.969 MB LDB: TIME 1950.75 LOAD: AVG 0.119558 MAX 0.16386 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.969 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1950.76 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1950.76 PRESSURE: 749000 101.237 182.543 54.7829 182.543 7.48675 222.163 54.7835 222.165 124.619 GPRESSURE: 749000 166.792 208.842 37.5417 101.579 42.2355 253.651 55.2711 166.629 132.237 PRESSAVG: 749000 -11.314 -7.4729 -10.7279 -7.47284 -9.38064 -9.08375 -10.7279 -9.08374 28.9565 GPRESSAVG: 749000 -11.1759 -7.44958 -10.3444 -7.22473 -9.20854 -9.14281 -10.4478 -9.37479 28.8495 TIMING: 749000 CPU: 1949.16, 0.00260712/step Wall: 1949.16, 0.00260712/step, 6.69958 hours remaining, 206.507812 MB of memory in use. ENERGY: 749000 578.5943 1800.6751 1735.7418 95.3249 -212343.9235 18456.3250 0.0000 0.0000 34457.0802 -155220.1822 298.8297 -189677.2623 -155132.3244 299.2975 77.7808 113.7549 561523.5950 2.7539 2.8217 PRESSURE: 750000 -111.587 6.60342 -84.643 6.60289 -168.931 -84.0357 -84.6432 -84.0345 40.8167 GPRESSURE: 750000 -75.7239 73.012 -55.6483 -10.5735 -139.623 -40.3432 -109.006 -77.7332 79.707 PRESSAVG: 750000 -27.5222 -4.61979 26.5089 -4.61976 -14.4277 33.4688 26.5089 33.4688 34.0773 GPRESSAVG: 750000 -27.3519 -4.17483 26.759 -4.94947 -14.6485 33.7001 26.209 33.7333 34.1825 TIMING: 750000 CPU: 1951.75, 0.00258961/step Wall: 1951.75, 0.00258961/step, 6.65385 hours remaining, 206.507812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 750000 582.8940 1807.0329 1734.5670 119.2980 -212261.6692 18051.0865 0.0000 0.0000 34339.1203 -155627.6705 297.8067 -189966.7908 -155524.9971 298.9861 -79.9005 -45.2133 561486.8838 -2.6242 -2.6060 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 750000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 750000 WRITING COORDINATES TO RESTART FILE AT STEP 750000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 750000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 751000 64.4102 143.969 -145.862 143.969 -42.7587 43.1755 -145.862 43.1748 16.7237 GPRESSURE: 751000 123.099 107.205 -121.415 170.193 2.95523 18.0831 -100.326 6.49371 2.43929 PRESSAVG: 751000 -12.0634 -13.9417 -16.9187 -13.9417 23.4695 2.3415 -16.9187 2.3415 3.19595 GPRESSAVG: 751000 -12.4482 -13.9791 -16.9728 -13.3251 23.7525 2.65481 -16.9762 1.73665 3.25606 TIMING: 751000 CPU: 1954.4, 0.00264801/step Wall: 1954.4, 0.00264801/step, 6.80317 hours remaining, 206.507812 MB of memory in use. ENERGY: 751000 585.3559 1840.8030 1757.3915 100.8997 -212755.0453 18191.5643 0.0000 0.0000 34616.8923 -155662.1385 300.2156 -190279.0308 -155576.0577 298.9407 12.7917 42.8310 559972.8394 4.8673 4.8534 PRESSURE: 752000 87.1389 -69.7724 160.331 -69.7732 -330.607 -102.466 160.332 -102.467 55.2426 GPRESSURE: 752000 84.9828 63.9292 163.167 -39.7249 -279.992 -31.9062 118.718 -124.743 105.135 PRESSAVG: 752000 30.7909 17.4061 -14.0827 17.406 -14.6311 -31.3118 -14.0827 -31.3118 -15.9547 GPRESSAVG: 752000 30.8432 16.8092 -14.9236 17.4174 -14.9285 -31.5217 -13.6037 -31.1671 -15.9579 TIMING: 752000 CPU: 1957, 0.00259628/step Wall: 1957, 0.00259628/step, 6.66955 hours remaining, 206.507812 MB of memory in use. ENERGY: 752000 588.4889 1758.5357 1721.1921 101.2107 -212435.9566 18210.7403 0.0000 0.0000 34487.0946 -155568.6942 299.0900 -190055.7889 -155470.5159 298.1820 -62.7420 -29.9580 560679.2191 0.0684 -0.0144 LDB: ============= START OF LOAD BALANCING ============== 1960.93 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 1960.93 LDB: =============== DONE WITH MIGRATION ================ 1960.93 LDB: ============= START OF LOAD BALANCING ============== 1961.19 LDB: Largest compute 5841 load 0.023136 is 19.3% of average load 0.119574 LDB: Average compute 0.001329 is 1.1% of average load 0.119574 LDB: TIME 1961.2 LOAD: AVG 0.119574 MAX 0.165075 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.797 MB LDB: TIME 1961.2 LOAD: AVG 0.119574 MAX 0.165075 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.906 MB LDB: TIME 1961.2 LOAD: AVG 0.119574 MAX 0.165075 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.906 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1961.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1961.2 PRESSURE: 753000 22.8173 4.39475 -218.931 4.3941 -54.864 -46.6444 -218.93 -46.645 131.239 GPRESSURE: 753000 13.806 29.5575 -162.256 9.60499 -4.99635 -114.919 -253.456 -66.7463 193.505 PRESSAVG: 753000 6.25199 -13.1752 16.8121 -13.1752 -45.4792 -38.8462 16.8121 -38.8462 49.1709 GPRESSAVG: 753000 5.97455 -13.2599 17.153 -13.4692 -45.3317 -39.3385 16.5669 -38.633 49.3755 TIMING: 753000 CPU: 1959.61, 0.00261215/step Wall: 1959.61, 0.00261215/step, 6.70961 hours remaining, 206.761719 MB of memory in use. ENERGY: 753000 624.7777 1786.5925 1726.2084 86.0261 -212709.1666 18415.3976 0.0000 0.0000 34314.9298 -155755.2345 297.5969 -190070.1643 -155660.5225 298.3857 33.0641 67.4381 562327.5665 3.3146 3.3394 PRESSURE: 754000 288.887 29.2302 47.8899 29.2304 28.8195 -51.7765 47.8902 -51.7776 188.848 GPRESSURE: 754000 303.138 -9.33334 32.9304 116.012 76.639 -78.4599 109.221 -34.4913 222.831 PRESSAVG: 754000 17.2721 -19.4565 10.3268 -19.4565 2.29587 -1.07292 10.3267 -1.07292 12.3231 GPRESSAVG: 754000 17.5855 -19.2212 10.0811 -18.9878 2.00516 -0.655833 10.1135 -1.24897 12.1236 TIMING: 754000 CPU: 1962.19, 0.00258181/step Wall: 1962.19, 0.00258181/step, 6.63094 hours remaining, 206.984375 MB of memory in use. ENERGY: 754000 574.8713 1852.2106 1727.6332 104.6145 -212913.1825 18550.2026 0.0000 0.0000 34376.1856 -155727.4647 298.1281 -190103.6503 -155637.7429 298.1611 168.8513 200.8694 561878.9351 10.6304 10.5714 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 755000 WRITING COORDINATES TO RESTART FILE AT STEP 755000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 755000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 755000 -115.393 142.768 2.04837 142.767 225.895 125.929 2.0486 125.93 20.1336 GPRESSURE: 755000 -121.765 113.885 -60.3013 202.099 260.441 56.5025 0.778482 115.81 77.3951 PRESSAVG: 755000 -12.9643 29.846 7.07387 29.846 -27.3248 -6.8325 7.07381 -6.83246 39.3307 GPRESSAVG: 755000 -12.9632 29.6832 7.4091 29.5903 -27.3007 -7.05411 7.144 -6.71156 39.1759 TIMING: 755000 CPU: 1964.79, 0.00260288/step Wall: 1964.79, 0.00260288/step, 6.68433 hours remaining, 207.203125 MB of memory in use. ENERGY: 755000 591.5251 1762.3065 1708.5042 102.6072 -212829.0459 18526.9903 0.0000 0.0000 34686.1968 -155450.9158 300.8167 -190137.1126 -155347.0745 298.3811 43.5453 72.0236 562727.7515 -0.3195 -0.3627 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 755000 PRESSURE: 756000 -84.1065 121.486 -24.1866 121.486 134.189 30.7863 -24.1879 30.7874 -240.564 GPRESSURE: 756000 -37.3584 132.803 -37.6497 122.413 159.288 110.376 -10.3614 39.5091 -230.284 PRESSAVG: 756000 5.74862 -1.0282 -18.3751 -1.02814 -28.7857 13.9332 -18.3751 13.9332 34.3793 GPRESSAVG: 756000 5.60128 -1.11149 -18.4643 -0.828316 -28.7107 14.1883 -18.5501 13.7796 34.644 TIMING: 756000 CPU: 1967.38, 0.00258306/step Wall: 1967.38, 0.00258306/step, 6.63273 hours remaining, 207.203125 MB of memory in use. ENERGY: 756000 629.1678 1804.8924 1754.0223 92.2391 -212716.6535 18480.8644 0.0000 0.0000 34600.7353 -155354.7322 300.0755 -189955.4675 -155261.1610 298.8047 -63.4940 -36.1181 562163.4448 3.7807 3.8448 LDB: ============= START OF LOAD BALANCING ============== 1971.3 LDB: ============== END OF LOAD BALANCING =============== 1971.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1971.31 LDB: ============= START OF LOAD BALANCING ============== 1971.56 LDB: Largest compute 5841 load 0.023513 is 19.7% of average load 0.119578 LDB: Average compute 0.001338 is 1.1% of average load 0.119578 LDB: TIME 1971.57 LOAD: AVG 0.119578 MAX 0.16533 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.902 MB LDB: TIME 1971.57 LOAD: AVG 0.119578 MAX 0.16533 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.105 MB LDB: TIME 1971.57 LOAD: AVG 0.119578 MAX 0.16533 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.105 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1971.57 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1971.57 PRESSURE: 757000 -96.169 116.071 -51.3326 116.069 -160.929 116.11 -51.3327 116.109 -194.086 GPRESSURE: 757000 -61.4051 17.2553 -87.3646 95.6247 -135.636 54.9119 -76.7893 161.031 -150.142 PRESSAVG: 757000 12.2384 -3.72139 -14.4895 -3.72141 8.48465 4.01933 -14.4895 4.01937 -4.25605 GPRESSAVG: 757000 12.0751 -3.76068 -14.8302 -4.23163 8.73416 3.74144 -14.1878 4.21496 -4.49918 TIMING: 757000 CPU: 1969.97, 0.00259149/step Wall: 1969.97, 0.00259149/step, 6.65364 hours remaining, 205.160156 MB of memory in use. ENERGY: 757000 611.4213 1772.9322 1742.2498 108.9998 -212271.1081 17996.7152 0.0000 0.0000 34605.9040 -155432.8859 300.1203 -190038.7899 -155340.0763 298.9369 -150.3945 -115.7277 560914.0977 5.4890 5.4367 PRESSURE: 758000 116.116 -117.443 19.6499 -117.442 2.88797 188.011 19.6487 188.011 -129.185 GPRESSURE: 758000 176.516 -82.7629 -2.88313 -127.415 37.2775 127.337 -63.7552 229.462 -125.791 PRESSAVG: 758000 6.85844 -3.47015 -5.0374 -3.47014 -15.7662 -7.63312 -5.0374 -7.63312 16.1276 GPRESSAVG: 758000 6.87714 -2.75065 -4.53218 -3.14925 -15.7746 -7.28123 -5.72966 -8.27982 16.0836 TIMING: 758000 CPU: 1972.55, 0.00257814/step Wall: 1972.55, 0.00257814/step, 6.61867 hours remaining, 205.363281 MB of memory in use. ENERGY: 758000 596.7495 1809.2718 1737.2620 113.5475 -212367.8074 18274.8904 0.0000 0.0000 34379.2075 -155456.8787 298.1543 -189836.0862 -155364.0034 299.0204 -3.3937 29.3343 560385.8473 2.4066 2.3954 PRESSURE: 759000 -377.224 42.4384 -26.6023 42.4384 -131.937 126.618 -26.6021 126.617 -17.3014 GPRESSURE: 759000 -281.73 86.4781 -1.07249 -109.17 -138.452 115.31 -36.7952 160.727 2.62908 PRESSAVG: 759000 -25.9874 -7.63642 -10.6309 -7.63643 9.29202 2.79135 -10.6309 2.79136 1.98783 GPRESSAVG: 759000 -26.0086 -8.1738 -10.8942 -8.17495 8.95979 3.14592 -10.6377 2.86408 2.03669 TIMING: 759000 CPU: 1975.13, 0.00257926/step Wall: 1975.13, 0.00257926/step, 6.62083 hours remaining, 205.363281 MB of memory in use. ENERGY: 759000 638.5574 1787.9011 1750.9153 103.0545 -212012.9936 17939.1480 0.0000 0.0000 34576.6812 -155216.7360 299.8669 -189793.4172 -155125.9331 299.0329 -175.4874 -139.1841 559840.7108 -4.9025 -5.0040 PRESSURE: 760000 -147.989 114.597 -1.75562 114.598 -142.28 53.3234 -1.75501 53.3221 46.1199 GPRESSURE: 760000 -86.5428 62.058 -58.0428 106.143 -97.307 64.9917 -15.3397 80.1394 34.2465 PRESSAVG: 760000 -11.9661 -11.7293 23.1178 -11.7293 -7.99235 -19.8602 23.1178 -19.8602 14.9853 GPRESSAVG: 760000 -11.7676 -11.8719 23.1392 -11.4224 -7.98089 -20.3435 23.1565 -19.2778 14.8606 TIMING: 760000 CPU: 1977.71, 0.00258852/step Wall: 1977.71, 0.00258852/step, 6.64388 hours remaining, 205.363281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 760000 592.1617 1839.5845 1741.5883 116.2738 -211840.9498 18035.2386 0.0000 0.0000 34557.8133 -154958.2896 299.7033 -189516.1029 -154863.6399 300.3318 -81.3829 -49.8678 562040.6967 -1.6577 -1.6293 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 760000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 760000 WRITING COORDINATES TO RESTART FILE AT STEP 760000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 760000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 1981.7 LDB: ============== END OF LOAD BALANCING =============== 1981.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1981.7 LDB: ============= START OF LOAD BALANCING ============== 1981.96 LDB: Largest compute 5841 load 0.022994 is 19.2% of average load 0.119626 LDB: Average compute 0.001323 is 1.1% of average load 0.119626 LDB: TIME 1981.96 LOAD: AVG 0.119626 MAX 0.164429 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.902 MB LDB: TIME 1981.96 LOAD: AVG 0.119626 MAX 0.164429 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.109 MB LDB: TIME 1981.96 LOAD: AVG 0.119626 MAX 0.164429 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.109 MB LDB: ============== END OF LOAD BALANCING =============== 1981.96 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1981.97 PRESSURE: 761000 54.7435 264.461 29.9772 264.461 184.603 -35.5636 29.9776 -35.5648 -15.751 GPRESSURE: 761000 109.913 202.779 67.0089 295.18 174.457 20.5185 -26.2663 -105.298 40.6883 PRESSAVG: 761000 30.9106 24.8317 6.21635 24.8317 -14.2081 5.47987 6.21636 5.47982 -3.01078 GPRESSAVG: 761000 31.003 25.024 6.39106 24.3544 -14.0867 5.29196 5.93045 6.02462 -2.90751 TIMING: 761000 CPU: 1980.36, 0.00264969/step Wall: 1980.36, 0.00264969/step, 6.80012 hours remaining, 205.671875 MB of memory in use. ENERGY: 761000 589.5532 1784.8562 1723.1453 90.2788 -212239.4110 18370.8611 0.0000 0.0000 34630.8880 -155049.8284 300.3370 -189680.7164 -154949.4754 299.6259 74.5319 108.3528 562908.0750 4.5639 4.6696 PRESSURE: 762000 -206.812 -164.94 96.252 -164.94 -253.118 -131.22 96.2528 -131.219 -270.287 GPRESSURE: 762000 -143.335 -65.922 67.3901 -156.176 -231.207 -121.304 116.525 -61.213 -261.245 PRESSAVG: 762000 -15.3759 10.7036 -16.109 10.7036 -4.51127 -5.78852 -16.109 -5.78849 23.1108 GPRESSAVG: 762000 -15.4684 10.8069 -16.1241 11.006 -4.58399 -5.27092 -15.7773 -6.57641 23.0574 TIMING: 762000 CPU: 1982.96, 0.00259263/step Wall: 1982.96, 0.00259263/step, 6.65297 hours remaining, 205.875000 MB of memory in use. ENERGY: 762000 595.9365 1755.3784 1749.1239 102.8409 -211733.8630 17862.7703 0.0000 0.0000 34612.2311 -155055.5819 300.1752 -189667.8129 -154964.6651 300.3766 -243.4057 -211.9291 564490.4107 1.0745 1.0017 PRESSURE: 763000 211.597 23.7618 57.8943 23.7631 54.2117 -61.3565 57.893 -61.3559 -79.8092 GPRESSURE: 763000 206.993 101.948 79.5691 -50.4628 83.8829 -35.0071 87.5277 -98.5408 -3.89424 PRESSAVG: 763000 -6.29436 4.67694 15.0117 4.67701 6.69005 -5.02443 15.0117 -5.02442 -16.6591 GPRESSAVG: 763000 -6.08553 4.28892 15.1459 5.1072 6.61297 -5.0076 15.4055 -5.10706 -16.7923 TIMING: 763000 CPU: 1985.55, 0.00259436/step Wall: 1985.55, 0.00259436/step, 6.65669 hours remaining, 205.875000 MB of memory in use. ENERGY: 763000 589.4148 1806.4349 1709.5868 99.6038 -212443.9183 18379.2654 0.0000 0.0000 34732.9822 -155126.6303 301.2224 -189859.6125 -155034.4318 299.8062 62.0000 95.6606 561057.2028 -5.4211 -5.4216 PRESSURE: 764000 -43.1593 15.3686 12.4471 15.3688 215.171 110.324 12.4471 110.324 -323.654 GPRESSURE: 764000 -25.3534 0.511682 21.4896 38.233 237.164 124.002 -87.1854 173.768 -267.323 PRESSAVG: 764000 27.0809 10.557 -2.3774 10.557 8.35409 10.6335 -2.37739 10.6335 -33.2567 GPRESSAVG: 764000 27.1101 10.6174 -2.37779 10.2871 8.49294 10.5053 -2.93596 10.7608 -33.336 TIMING: 764000 CPU: 1988.14, 0.00259397/step Wall: 1988.14, 0.00259397/step, 6.65498 hours remaining, 205.875000 MB of memory in use. ENERGY: 764000 641.0036 1760.9003 1736.4536 98.0243 -212139.7678 18302.9709 0.0000 0.0000 34489.4995 -155110.9155 299.1108 -189600.4150 -155019.6849 300.1759 -50.5473 -18.5042 560605.6231 0.7261 0.7557 LDB: ============= START OF LOAD BALANCING ============== 1992.08 LDB: ============== END OF LOAD BALANCING =============== 1992.08 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1992.08 LDB: ============= START OF LOAD BALANCING ============== 1992.34 LDB: Largest compute 5841 load 0.024603 is 20.6% of average load 0.119627 LDB: Average compute 0.001335 is 1.1% of average load 0.119627 LDB: TIME 1992.34 LOAD: AVG 0.119627 MAX 0.167356 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.207 MB LDB: TIME 1992.34 LOAD: AVG 0.119627 MAX 0.167356 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.277 MB LDB: TIME 1992.34 LOAD: AVG 0.119627 MAX 0.167356 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.277 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1992.34 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1992.35 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 765000 WRITING COORDINATES TO RESTART FILE AT STEP 765000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 765000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 765000 96.4573 158.063 -7.42739 158.064 -284.983 -6.58913 -7.42674 -6.58955 138.674 GPRESSURE: 765000 163.004 109.737 23.0098 176.835 -250.517 -24.5601 34.4248 -74.4017 143.452 PRESSAVG: 765000 -1.78057 -10.4258 13.7427 -10.4258 -2.33625 11.9234 13.7427 11.9234 22.3034 GPRESSAVG: 765000 -1.77222 -10.4599 13.8228 -10.3478 -2.4349 11.8257 14.1031 11.7039 22.5126 TIMING: 765000 CPU: 1991.25, 0.0031076/step Wall: 1991.25, 0.0031076/step, 7.97187 hours remaining, 205.683594 MB of memory in use. ENERGY: 765000 589.9053 1804.6771 1734.9133 107.5473 -211951.2535 18144.3371 0.0000 0.0000 34334.4084 -155235.4650 297.7658 -189569.8734 -155152.1811 299.8521 -16.6173 18.6465 562451.2696 6.0622 6.1018 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 765000 PRESSURE: 766000 -204.653 -3.0713 57.7943 -3.07178 -347.33 68.7601 57.7945 68.761 -329.164 GPRESSURE: 766000 -155.114 -26.334 24.886 -42.2337 -349.652 71.2823 124.801 46.9034 -284.814 PRESSAVG: 766000 -7.35651 9.85471 31.9962 9.85471 13.4547 -20.1558 31.9962 -20.1558 10.9119 GPRESSAVG: 766000 -7.29721 9.83901 31.9395 9.45364 13.4796 -20.1134 31.6835 -20.0479 10.88 TIMING: 766000 CPU: 1993.86, 0.00260559/step Wall: 1993.86, 0.00260559/step, 6.68333 hours remaining, 205.699219 MB of memory in use. ENERGY: 766000 606.2548 1839.3035 1735.5004 104.7818 -212416.5314 18223.2486 0.0000 0.0000 34665.4649 -155241.9774 300.6369 -189907.4422 -155152.9378 299.1401 -293.7159 -263.1933 562724.7183 5.6700 5.6874 PRESSURE: 767000 116.988 -74.2555 78.6753 -74.2552 253.393 12.5596 78.6745 12.5582 157.86 GPRESSURE: 767000 149.228 -115.648 80.1635 -64.2559 312.834 -53.3776 59.3206 96.3313 168.858 PRESSAVG: 767000 3.66654 3.97001 -1.09185 3.97004 25.3338 9.4952 -1.09186 9.49512 -21.5557 GPRESSAVG: 767000 3.63918 4.18291 -1.48008 4.22606 25.3933 9.75259 -1.06543 9.66394 -21.4173 TIMING: 767000 CPU: 1996.44, 0.00258523/step Wall: 1996.44, 0.00258523/step, 6.63039 hours remaining, 205.699219 MB of memory in use. ENERGY: 767000 606.1029 1801.5410 1738.7717 109.3462 -212414.8868 18631.2252 0.0000 0.0000 34437.7036 -155090.1962 298.6616 -189527.8998 -155000.2034 299.8702 176.0803 210.3067 562268.7032 2.4815 2.5384 PRESSURE: 768000 18.2682 -26.3242 113.948 -26.325 -285.255 85.3385 113.949 85.338 155.487 GPRESSURE: 768000 35.0426 12.3833 57.6869 -108.721 -165.847 94.1856 163.832 60.9801 123.538 PRESSAVG: 768000 9.26738 -27.1283 1.59486 -27.1283 -10.8493 1.45775 1.59485 1.45776 4.80352 GPRESSAVG: 768000 9.02776 -27.0454 1.33568 -27.1251 -10.6385 1.07956 1.86291 1.67011 4.96907 TIMING: 768000 CPU: 1999.03, 0.00258937/step Wall: 1999.03, 0.00258937/step, 6.64031 hours remaining, 205.699219 MB of memory in use. ENERGY: 768000 582.4016 1765.5471 1746.8577 112.4069 -211872.2311 18217.6385 0.0000 0.0000 34575.2601 -154872.1192 299.8546 -189447.3793 -154778.9926 300.2434 -37.1667 -2.4223 562698.5067 1.0739 1.1194 LDB: ============= START OF LOAD BALANCING ============== 2002.96 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 2002.96 LDB: =============== DONE WITH MIGRATION ================ 2002.96 LDB: ============= START OF LOAD BALANCING ============== 2003.22 LDB: Largest compute 5841 load 0.025001 is 20.9% of average load 0.119577 LDB: Average compute 0.001334 is 1.1% of average load 0.119577 LDB: TIME 2003.23 LOAD: AVG 0.119577 MAX 0.164877 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.277 MB LDB: TIME 2003.23 LOAD: AVG 0.119577 MAX 0.164877 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.484 MB LDB: TIME 2003.23 LOAD: AVG 0.119577 MAX 0.164877 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.484 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2003.23 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2003.23 PRESSURE: 769000 65.9858 -96.8266 -135.366 -96.8254 7.44159 7.34935 -135.366 7.34968 -97.9643 GPRESSURE: 769000 81.8026 -81.1161 -201.285 -118.127 41.859 -4.17584 -93.3721 22.7562 -58.2662 PRESSAVG: 769000 -2.76629 -6.3317 6.46846 -6.3317 7.9648 28.4132 6.46843 28.4132 -18.6054 GPRESSAVG: 769000 -2.48397 -5.97908 6.86723 -6.71548 7.59156 28.438 6.44002 28.1619 -18.3595 TIMING: 769000 CPU: 2001.64, 0.00260323/step Wall: 2001.64, 0.00260323/step, 6.67511 hours remaining, 205.480469 MB of memory in use. ENERGY: 769000 590.7168 1757.1042 1747.0590 104.3257 -211908.8825 18171.7118 0.0000 0.0000 34416.4006 -155121.5642 298.4769 -189537.9648 -155030.1134 300.6865 -8.1789 21.7985 563131.5332 -4.4690 -4.4173 PRESSURE: 770000 -123.885 -69.3943 -13.2265 -69.3952 -79.6706 -34.283 -13.2265 -34.2832 -26.0909 GPRESSURE: 770000 -53.0911 -43.5019 -30.5138 -111.404 -81.6295 -89.3254 25.8677 -26.3204 1.79957 PRESSAVG: 770000 25.9969 0.96518 -17.9377 0.965217 -10.9298 -19.5595 -17.9378 -19.5596 -0.077283 GPRESSAVG: 770000 26.1929 0.733548 -17.9624 1.22124 -11.0429 -19.3887 -18.3764 -19.477 -0.222112 TIMING: 770000 CPU: 2004.23, 0.00258974/step Wall: 2004.23, 0.00258974/step, 6.63981 hours remaining, 205.683594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 770000 588.9565 1762.9980 1754.8082 102.6079 -212254.0330 18022.0830 0.0000 0.0000 34617.4539 -155405.1255 300.2205 -190022.5794 -155311.9509 299.3135 -76.5490 -44.3070 561799.7327 4.9966 4.9759 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 770000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 770000 WRITING COORDINATES TO RESTART FILE AT STEP 770000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 770000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 771000 -148.307 125.218 60.0056 125.218 -84.0827 157.242 60.0053 157.242 129.37 GPRESSURE: 771000 -117.836 138.749 80.266 62.8751 -50.587 228.061 18.499 195.848 144.927 PRESSAVG: 771000 -12.3562 3.42136 11.0145 3.42139 7.40854 28.3276 11.0145 28.3276 13.8202 GPRESSAVG: 771000 -12.3795 3.25776 11.0942 3.46952 7.31043 28.549 11.2558 27.8309 13.9232 TIMING: 771000 CPU: 2006.83, 0.00260675/step Wall: 2006.83, 0.00260675/step, 6.6827 hours remaining, 205.683594 MB of memory in use. ENERGY: 771000 582.7266 1804.3502 1736.8426 112.9410 -212115.0859 18216.9289 0.0000 0.0000 34474.2046 -155187.0920 298.9782 -189661.2965 -155091.3998 299.4237 -34.3399 -7.8321 563158.2593 2.9575 2.9514 PRESSURE: 772000 263.048 6.56117 71.545 6.56105 172.482 -69.1404 71.5447 -69.1389 158.25 GPRESSURE: 772000 290.759 41.7964 47.4987 -26.7112 219.395 -50.6874 99.5945 -73.5481 181.422 PRESSAVG: 772000 0.939885 22.4175 -3.68449 22.4175 -9.18047 42.6778 -3.68449 42.6778 10.1723 GPRESSAVG: 772000 0.906482 22.3622 -4.50831 22.5379 -8.99296 42.6725 -3.09626 42.865 10.2773 TIMING: 772000 CPU: 2009.42, 0.00258875/step Wall: 2009.42, 0.00258875/step, 6.63582 hours remaining, 205.683594 MB of memory in use. ENERGY: 772000 601.8146 1810.3338 1710.3182 87.4008 -212481.5168 18517.2359 0.0000 0.0000 34452.8614 -155301.5521 298.7931 -189754.4135 -155217.3968 299.5407 197.9268 230.5253 561015.2602 0.6439 0.7303 LDB: ============= START OF LOAD BALANCING ============== 2013.35 LDB: ============== END OF LOAD BALANCING =============== 2013.35 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2013.35 LDB: ============= START OF LOAD BALANCING ============== 2013.61 LDB: Largest compute 5841 load 0.024341 is 20.4% of average load 0.119498 LDB: Average compute 0.001334 is 1.1% of average load 0.119498 LDB: TIME 2013.62 LOAD: AVG 0.119498 MAX 0.164709 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.715 MB LDB: TIME 2013.62 LOAD: AVG 0.119498 MAX 0.164709 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.738 MB LDB: TIME 2013.62 LOAD: AVG 0.119498 MAX 0.164709 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.738 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2013.62 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2013.62 PRESSURE: 773000 -245.775 -127.498 121.296 -127.498 -437.602 -176.203 121.295 -176.202 -20.9491 GPRESSURE: 773000 -198.898 -189.003 200.731 -100.612 -423.731 -164.782 76.7674 -108.268 23.6895 PRESSAVG: 773000 -26.9301 11.6908 6.32344 11.6908 29.5002 -16.4072 6.32342 -16.4073 11.9069 GPRESSAVG: 773000 -27.1463 11.5648 6.42393 11.5931 29.4109 -16.0462 6.66492 -16.8011 11.6584 TIMING: 773000 CPU: 2012.02, 0.00259857/step Wall: 2012.02, 0.00259857/step, 6.66029 hours remaining, 207.125000 MB of memory in use. ENERGY: 773000 603.6076 1809.5158 1716.9213 93.7568 -212394.4505 18129.3824 0.0000 0.0000 34405.2212 -155636.0454 298.3799 -190041.2666 -155534.8626 299.6099 -234.7754 -199.6464 563918.2933 4.8257 4.6410 PRESSURE: 774000 13.606 97.3633 -63.3708 97.3645 -58.1789 -144.034 -63.3717 -144.034 7.341 GPRESSURE: 774000 64.1999 97.3026 -76.8132 63.9112 -16.8651 -205.787 -94.1277 -99.8131 7.38456 PRESSAVG: 774000 1.40289 -6.74867 -19.0873 -6.74868 -10.1087 6.63558 -19.0873 6.63561 17.2714 GPRESSAVG: 774000 1.70148 -6.96314 -18.7852 -5.96533 -9.99447 5.89218 -19.7293 7.0746 17.0174 TIMING: 774000 CPU: 2014.62, 0.00259608/step Wall: 2014.62, 0.00259608/step, 6.65318 hours remaining, 207.328125 MB of memory in use. ENERGY: 774000 561.0823 1737.7439 1728.7230 99.9682 -212627.6962 18280.0133 0.0000 0.0000 34336.4898 -155883.6756 297.7838 -190220.1654 -155789.6434 298.6915 -12.4106 18.2398 562189.9685 2.8552 2.9081 PRESSURE: 775000 -29.9448 -66.492 98.8676 -66.4908 136.363 -148.492 98.8663 -148.492 79.4201 GPRESSURE: 775000 -4.52779 -8.184 102.576 -115.327 173.533 -179.737 90.8543 -81.7192 101.762 PRESSAVG: 775000 14.7771 5.74375 -9.02591 5.74375 -12.8504 -0.0340763 -9.02587 -0.0340712 -23.7669 GPRESSAVG: 775000 14.6423 5.63848 -9.50446 5.14317 -12.8156 0.161843 -8.76706 -0.64713 -23.4193 TIMING: 775000 CPU: 2017.21, 0.00259001/step Wall: 2017.21, 0.00259001/step, 6.6369 hours remaining, 207.328125 MB of memory in use. ENERGY: 775000 561.1953 1860.9510 1700.2586 97.1097 -212377.0859 18370.1857 0.0000 0.0000 34331.2249 -155456.1607 297.7382 -189787.3856 -155369.2578 298.5955 61.9462 90.2559 563145.5427 -7.2801 -7.1975 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 775000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 775000 WRITING COORDINATES TO RESTART FILE AT STEP 775000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 775000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 776000 -456.277 52.7118 65.8294 52.7107 -391.341 -102.583 65.8301 -102.583 -281.181 GPRESSURE: 776000 -468.714 -2.36337 49.5998 57.9519 -402.898 -83.5481 100.172 -125.167 -170.783 PRESSAVG: 776000 -5.30102 -35.6897 1.20381 -35.6897 14.7049 -17.5195 1.20383 -17.5195 -3.06302 GPRESSAVG: 776000 -5.32505 -35.5123 1.61545 -35.633 14.661 -17.8434 1.02555 -17.2547 -2.9513 TIMING: 776000 CPU: 2019.88, 0.00267635/step Wall: 2019.88, 0.00267635/step, 6.8574 hours remaining, 207.328125 MB of memory in use. ENERGY: 776000 630.3504 1804.1299 1736.7449 123.4953 -211889.4964 17699.8099 0.0000 0.0000 34434.9381 -155460.0280 298.6376 -189894.9661 -155370.8065 298.8494 -376.2664 -347.4652 562447.9823 2.1136 2.1282 LDB: ============= START OF LOAD BALANCING ============== 2023.81 LDB: ============== END OF LOAD BALANCING =============== 2023.82 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2023.82 LDB: ============= START OF LOAD BALANCING ============== 2024.08 LDB: Largest compute 5841 load 0.028353 is 23.7% of average load 0.119655 LDB: Average compute 0.001332 is 1.1% of average load 0.119655 LDB: TIME 2024.08 LOAD: AVG 0.119655 MAX 0.165054 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.594 MB LDB: TIME 2024.08 LOAD: AVG 0.119655 MAX 0.165054 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.695 MB LDB: TIME 2024.08 LOAD: AVG 0.119655 MAX 0.165054 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.695 MB LDB: ============== END OF LOAD BALANCING =============== 2024.08 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2024.09 PRESSURE: 777000 33.1897 131.799 -17.7054 131.799 89.7703 -85.5865 -17.7055 -85.5856 -187.894 GPRESSURE: 777000 94.4957 71.9915 49.7608 169.513 105.887 7.09766 39.087 -71.2873 -162.312 PRESSAVG: 777000 12.0372 7.86133 -12.5168 7.86132 15.8365 -17.4005 -12.5168 -17.4005 -23.5842 GPRESSAVG: 777000 12.2163 7.76343 -12.5485 7.67001 15.892 -17.1608 -12.6216 -17.3184 -23.7978 TIMING: 777000 CPU: 2022.49, 0.0026119/step Wall: 2022.49, 0.0026119/step, 6.69154 hours remaining, 206.703125 MB of memory in use. ENERGY: 777000 567.7900 1770.8881 1705.2808 96.2723 -212065.8286 18147.4254 0.0000 0.0000 34826.7551 -154951.4169 302.0357 -189778.1721 -154857.6848 300.1232 -21.6446 12.6901 561596.8943 1.4298 1.4368 PRESSURE: 778000 -152.094 -21.8339 -191.312 -21.8336 -73.4749 13.6878 -191.312 13.6875 -120.056 GPRESSURE: 778000 -65.0284 -17.9531 -107.571 57.3099 -29.1789 -46.3874 -211.277 2.92579 -135.004 PRESSAVG: 778000 6.46689 10.523 0.328036 10.523 13.9988 -14.3139 0.327995 -14.3139 -9.20883 GPRESSAVG: 778000 6.46212 10.931 0.0893013 10.6511 14.0735 -14.4817 0.166519 -14.5294 -9.21574 TIMING: 778000 CPU: 2025.09, 0.00259456/step Wall: 2025.09, 0.00259456/step, 6.64639 hours remaining, 206.703125 MB of memory in use. ENERGY: 778000 630.3403 1719.3384 1723.1593 89.3032 -212058.1461 18115.5785 0.0000 0.0000 34521.9003 -155258.5261 299.3918 -189780.4264 -155162.1968 299.9735 -115.2084 -76.4038 561295.6611 3.7523 3.7733 PRESSURE: 779000 236.845 63.0247 -131.299 63.0255 -1.87273 41.4103 -131.299 41.4097 -234.564 GPRESSURE: 779000 203.743 67.9443 -103.033 83.0074 9.10937 27.7515 -85.8829 53.3744 -121.607 PRESSAVG: 779000 6.33667 -4.77314 13.7218 -4.77315 24.6974 19.5916 13.7218 19.5915 -15.8736 GPRESSAVG: 779000 6.40939 -5.04198 14.0444 -4.8004 24.6411 19.9423 14.1467 19.4093 -15.9323 TIMING: 779000 CPU: 2027.67, 0.00258266/step Wall: 2027.67, 0.00258266/step, 6.61521 hours remaining, 206.703125 MB of memory in use. ENERGY: 779000 579.7895 1818.3144 1750.5651 105.7762 -212084.7777 18137.5216 0.0000 0.0000 34569.8585 -155122.9523 299.8077 -189692.8108 -155031.3493 300.0735 0.1359 30.4149 562708.0583 5.0535 5.0394 PRESSURE: 780000 -72.493 15.6582 95.9254 15.6582 148.109 84.0668 95.9249 84.0669 -45.5153 GPRESSURE: 780000 -61.3693 21.6408 42.2974 -39.0581 194.57 75.8165 163.087 118.433 -2.88407 PRESSAVG: 780000 -8.02765 8.33243 -2.54833 8.33245 -12.7614 38.2557 -2.54832 38.2557 22.491 GPRESSAVG: 780000 -7.97929 7.99013 -3.01287 8.56271 -12.8713 38.1769 -2.24338 38.1274 22.487 TIMING: 780000 CPU: 2030.25, 0.0025832/step Wall: 2030.25, 0.0025832/step, 6.61586 hours remaining, 206.722656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 780000 601.6431 1791.5584 1759.4917 100.8236 -212342.7176 18236.9698 0.0000 0.0000 34683.8825 -155168.3487 300.7966 -189852.2312 -155071.6250 299.5647 10.0337 43.4390 562334.2708 0.5673 0.5455 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 780000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 780000 WRITING COORDINATES TO RESTART FILE AT STEP 780000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 780000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 2034.23 LDB: ============== END OF LOAD BALANCING =============== 2034.23 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2034.23 LDB: ============= START OF LOAD BALANCING ============== 2034.49 LDB: Largest compute 5841 load 0.026723 is 22.3% of average load 0.119598 LDB: Average compute 0.001337 is 1.1% of average load 0.119598 LDB: TIME 2034.49 LOAD: AVG 0.119598 MAX 0.164208 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.324 MB LDB: TIME 2034.49 LOAD: AVG 0.119598 MAX 0.164208 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.406 MB LDB: TIME 2034.49 LOAD: AVG 0.119598 MAX 0.164208 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.406 MB LDB: ============== END OF LOAD BALANCING =============== 2034.49 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2034.5 PRESSURE: 781000 10.7202 48.0419 75.8192 48.042 27.8279 13.2538 75.8201 13.2542 -135.411 GPRESSURE: 781000 52.6654 11.8242 11.4121 34.0213 82.3927 -4.81142 60.4862 34.583 -142.406 PRESSAVG: 781000 3.85163 20.8849 19.6675 20.8848 -4.95558 -20.9923 19.6675 -20.9923 -2.68643 GPRESSAVG: 781000 4.11794 20.7359 19.7923 20.8362 -5.0691 -21.2521 19.2631 -20.9189 -2.87512 TIMING: 781000 CPU: 2032.9, 0.00264188/step Wall: 2032.9, 0.00264188/step, 6.7654 hours remaining, 206.558594 MB of memory in use. ENERGY: 781000 593.2620 1802.3906 1751.1337 101.0434 -212340.5742 18427.5022 0.0000 0.0000 34667.4397 -154997.8026 300.6540 -189665.2423 -154897.3385 300.0220 -32.2878 -2.4493 562257.6088 -1.2635 -1.2754 PRESSURE: 782000 -148.99 -106.384 -136.683 -106.383 7.14476 -27.5971 -136.682 -27.5968 59.6867 GPRESSURE: 782000 -103.137 -57.6707 -165.79 -137.614 13.2441 -5.83625 -163.823 -74.7243 102.749 PRESSAVG: 782000 5.58713 18.226 -22.7141 18.226 -0.68924 -7.65134 -22.7141 -7.65136 8.46216 GPRESSAVG: 782000 5.45296 18.1921 -22.4267 17.9889 -0.881196 -7.47844 -22.958 -7.92838 8.53453 TIMING: 782000 CPU: 2035.49, 0.00259033/step Wall: 2035.49, 0.00259033/step, 6.63268 hours remaining, 206.761719 MB of memory in use. ENERGY: 782000 606.6721 1832.8817 1735.8913 93.3686 -212530.8836 18274.1470 0.0000 0.0000 34512.1976 -155475.7254 299.3077 -189987.9230 -155372.7980 300.2823 -27.3863 4.2853 561904.8883 4.4534 4.3688 PRESSURE: 783000 -53.7568 65.2898 -96.7 65.2895 -1.68773 -59.6495 -96.7007 -59.6492 3.78948 GPRESSURE: 783000 -34.9946 82.9392 -46.3797 -17.1012 18.855 -57.6502 -108.221 -91.5128 50.3721 PRESSAVG: 783000 -3.99114 5.0236 13.6263 5.02358 -3.63831 -14.8412 13.6263 -14.8412 27.2151 GPRESSAVG: 783000 -4.06298 5.06665 13.7656 4.93667 -3.80424 -14.7812 13.6015 -14.5021 27.4381 TIMING: 783000 CPU: 2038.07, 0.00258296/step Wall: 2038.07, 0.00258296/step, 6.61309 hours remaining, 206.761719 MB of memory in use. ENERGY: 783000 605.3820 1762.8760 1738.5876 99.1893 -212424.1571 18130.4753 0.0000 0.0000 34484.9547 -155602.6922 299.0714 -190087.6469 -155504.7734 298.8246 -17.2184 11.4108 560882.0242 6.5286 6.5236 PRESSURE: 784000 1.18775 67.2939 153.671 67.295 -27.538 14.3914 153.671 14.3912 48.1617 GPRESSURE: 784000 26.8919 81.0275 67.4233 100.14 -5.64456 39.4731 192.102 3.45712 108.516 PRESSAVG: 784000 9.31888 7.13666 7.661 7.13665 -24.8126 -21.913 7.661 -21.9129 10.8539 GPRESSAVG: 784000 9.39754 6.9891 7.7034 7.31585 -24.744 -22.0301 7.55833 -21.4888 10.6581 TIMING: 784000 CPU: 2040.65, 0.00258401/step Wall: 2040.65, 0.00258401/step, 6.61508 hours remaining, 206.761719 MB of memory in use. ENERGY: 784000 612.1950 1840.3194 1700.8541 101.2730 -211854.5445 17996.2056 0.0000 0.0000 34390.4642 -155213.2331 298.2519 -189603.6973 -155125.2841 299.3998 7.2705 43.2544 561280.7353 -1.5466 -1.5628 LDB: ============= START OF LOAD BALANCING ============== 2044.58 LDB: ============== END OF LOAD BALANCING =============== 2044.58 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2044.59 LDB: ============= START OF LOAD BALANCING ============== 2044.84 LDB: Largest compute 5841 load 0.025608 is 21.4% of average load 0.119627 LDB: Average compute 0.001334 is 1.1% of average load 0.119627 LDB: TIME 2044.85 LOAD: AVG 0.119627 MAX 0.165297 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.48 MB LDB: TIME 2044.85 LOAD: AVG 0.119627 MAX 0.165297 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.684 MB LDB: TIME 2044.85 LOAD: AVG 0.119627 MAX 0.165297 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.684 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2044.85 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2044.85 PRESSURE: 785000 -133.61 -13.8364 -72.7393 -13.8362 -154.411 -41.2315 -72.7383 -41.2312 147.928 GPRESSURE: 785000 -113.572 -44.8196 -134.447 27.963 -140.44 19.0387 15.4056 -72.6 215.259 PRESSAVG: 785000 18.8635 -1.26853 -14.7112 -1.26854 8.52023 20.8941 -14.7112 20.8941 -28.5479 GPRESSAVG: 785000 18.9544 -0.823511 -14.8633 -1.43855 8.47183 20.897 -14.6655 20.591 -28.3496 TIMING: 785000 CPU: 2043.25, 0.00260048/step Wall: 2043.25, 0.00260048/step, 6.6565 hours remaining, 208.050781 MB of memory in use. ENERGY: 785000 627.8786 1815.8235 1720.9890 101.7374 -212465.4621 18332.6225 0.0000 0.0000 34437.5099 -155428.9014 298.6599 -189866.4112 -155336.8557 299.3434 -46.6976 -12.9177 561861.2601 -0.3881 -0.3078 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 785000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 785000 WRITING COORDINATES TO RESTART FILE AT STEP 785000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 785000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 786000 382.871 122.823 35.3305 122.822 96.0697 -80.1894 35.3304 -80.189 115.07 GPRESSURE: 786000 388.479 130.264 54.2006 98.0021 196.032 -117.271 25.108 -27.887 109.098 PRESSAVG: 786000 27.1902 8.31611 -13.0181 8.3161 -3.33115 11.5677 -13.0181 11.5677 -19.9827 GPRESSAVG: 786000 27.2474 7.75021 -12.6439 8.58526 -2.97576 11.8157 -13.581 11.5355 -20.2923 TIMING: 786000 CPU: 2045.85, 0.00259139/step Wall: 2045.85, 0.00259139/step, 6.63253 hours remaining, 208.050781 MB of memory in use. ENERGY: 786000 603.8954 1838.6118 1711.8644 91.6451 -212687.1664 18532.8766 0.0000 0.0000 34351.8964 -155556.3767 297.9175 -189908.2731 -155467.2070 298.9355 198.0035 231.2031 561573.3854 1.2921 1.3264 PRESSURE: 787000 -294.994 -118.421 71.1294 -118.421 -187.009 109.563 71.1301 109.563 -242.755 GPRESSURE: 787000 -321.149 -73.3662 56.665 -214.454 -135.414 136.68 17.4451 15.8236 -172.863 PRESSAVG: 787000 1.74357 -19.3261 -27.2642 -19.3261 -4.72361 -12.1786 -27.2642 -12.1786 4.67156 GPRESSAVG: 787000 1.52215 -18.6706 -27.2427 -19.5025 -4.88754 -12.5856 -26.7037 -12.408 4.93445 TIMING: 787000 CPU: 2048.43, 0.00258254/step Wall: 2048.43, 0.00258254/step, 6.60915 hours remaining, 208.050781 MB of memory in use. ENERGY: 787000 618.8016 1826.2046 1728.8458 104.4955 -212331.5466 18012.2297 0.0000 0.0000 34478.9203 -155562.0491 299.0191 -190040.9695 -155467.7312 299.1641 -241.5859 -209.8089 562048.3950 0.5638 0.5230 PRESSURE: 788000 -244.362 -17.9255 -36.8383 -17.9261 24.528 -192.431 -36.8384 -192.43 -227.976 GPRESSURE: 788000 -204.069 -95.7551 74.6123 35.0168 -3.57635 -248.087 -64.2971 -205.826 -137.983 PRESSAVG: 788000 6.86376 6.33985 0.782572 6.33985 -13.8852 -30.0503 0.782557 -30.0502 23.0985 GPRESSAVG: 788000 6.88705 5.99947 1.00216 6.51201 -14.0028 -29.761 0.716739 -30.3215 23.1348 TIMING: 788000 CPU: 2051.02, 0.0025892/step Wall: 2051.02, 0.0025892/step, 6.62547 hours remaining, 208.050781 MB of memory in use. ENERGY: 788000 619.9035 1851.5851 1718.6447 98.2636 -211987.9618 18018.1894 0.0000 0.0000 34453.0636 -155228.3118 298.7948 -189681.3755 -155134.7935 298.9636 -149.2700 -115.2094 562824.5141 5.3590 5.3397 LDB: ============= START OF LOAD BALANCING ============== 2054.95 LDB: ============== END OF LOAD BALANCING =============== 2054.95 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2054.95 LDB: ============= START OF LOAD BALANCING ============== 2055.21 LDB: Largest compute 5841 load 0.025596 is 21.4% of average load 0.119599 LDB: Average compute 0.001339 is 1.1% of average load 0.119599 LDB: TIME 2055.21 LOAD: AVG 0.119599 MAX 0.163308 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.914 MB LDB: TIME 2055.21 LOAD: AVG 0.119599 MAX 0.163308 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.98 MB LDB: TIME 2055.21 LOAD: AVG 0.119599 MAX 0.163308 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.98 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2055.21 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2055.22 PRESSURE: 789000 -9.45164 -26.6909 314.203 -26.6911 -35.4995 -14.5706 314.203 -14.5715 -53.1517 GPRESSURE: 789000 32.4428 -20.735 354.262 22.8402 13.9848 -129.383 274.266 -0.653872 -39.1912 PRESSAVG: 789000 -26.2276 32.7121 -24.8924 32.7121 13.9421 -7.2918 -24.8924 -7.2918 6.54247 GPRESSAVG: 789000 -26.2606 33.123 -25.2909 32.437 13.6883 -7.54983 -25.0363 -7.32701 6.71271 TIMING: 789000 CPU: 2053.62, 0.00259839/step Wall: 2053.62, 0.00259839/step, 6.64828 hours remaining, 207.222656 MB of memory in use. ENERGY: 789000 593.8895 1806.1466 1754.3960 106.2361 -212212.6890 18284.9971 0.0000 0.0000 34448.7364 -155218.2872 298.7573 -189667.0236 -155127.7014 299.9513 -32.7009 2.4121 562294.6119 -1.9143 -1.9532 PRESSURE: 790000 183.716 81.8905 -56.1446 81.8901 -1.5309 -39.3809 -56.1446 -39.3806 128.71 GPRESSURE: 790000 199.519 112.772 -131.962 30.163 53.4491 -147.729 -24.8628 43.6039 164.081 PRESSAVG: 790000 24.9789 25.1152 -1.80907 25.1153 -30.7695 18.6018 -1.80901 18.6019 -4.57295 GPRESSAVG: 790000 24.6624 24.5741 -1.9687 25.0295 -30.3237 18.551 -1.64493 19.0144 -4.6006 TIMING: 790000 CPU: 2056.2, 0.00258411/step Wall: 2056.2, 0.00258411/step, 6.61101 hours remaining, 207.222656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 790000 578.5100 1831.4295 1725.0301 100.3168 -212209.0817 18256.4639 0.0000 0.0000 34628.1427 -155089.1887 300.3132 -189717.3313 -155002.5615 300.0423 103.6316 139.0165 559680.6702 -3.4545 -3.4206 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 790000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 790000 WRITING COORDINATES TO RESTART FILE AT STEP 790000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 790000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 791000 -86.4741 44.3345 -63.5757 44.3347 -151.655 -156.094 -63.5763 -156.093 18.1381 GPRESSURE: 791000 -33.9025 -32.8843 -60.8643 45.3601 -109.55 -216.168 19.0976 -63.152 29.3343 PRESSAVG: 791000 30.6007 -7.71606 -1.12005 -7.71605 2.00082 20.7258 -1.12004 20.7259 -25.235 GPRESSAVG: 791000 30.7694 -7.40014 -1.35921 -7.7766 1.70847 20.6524 -1.03222 20.7741 -25.3392 TIMING: 791000 CPU: 2058.96, 0.00275749/step Wall: 2058.96, 0.00275749/step, 7.05382 hours remaining, 207.347656 MB of memory in use. ENERGY: 791000 611.8840 1798.7815 1734.8998 92.5517 -212541.1684 18278.9735 0.0000 0.0000 34718.2812 -155305.7968 301.0949 -190024.0780 -155206.1248 299.6723 -73.3302 -38.0394 562038.0478 2.4555 2.3796 PRESSURE: 792000 -341.085 -111.285 -60.1712 -111.285 -138.564 -73.3591 -60.1706 -73.3608 161.413 GPRESSURE: 792000 -270.707 -208.716 -53.2963 -19.051 -159.588 -70.9372 -101.759 -42.1346 210.649 PRESSAVG: 792000 32.0679 6.39322 -16.6544 6.39323 -4.82751 -15.5673 -16.6544 -15.5673 -38.5431 GPRESSAVG: 792000 32.0346 6.07752 -15.8707 6.8658 -4.94028 -15.4286 -16.9938 -15.5454 -38.4132 TIMING: 792000 CPU: 2061.54, 0.00258188/step Wall: 2061.54, 0.00258188/step, 6.60388 hours remaining, 207.347656 MB of memory in use. ENERGY: 792000 625.7115 1796.8721 1730.8494 95.3112 -211865.7683 17966.9321 0.0000 0.0000 34490.0927 -155159.9993 299.1160 -189650.0919 -155072.8249 299.3890 -106.0786 -73.2153 560968.7650 -3.7676 -3.7730 LDB: ============= START OF LOAD BALANCING ============== 2065.47 LDB: ============== END OF LOAD BALANCING =============== 2065.47 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2065.47 LDB: ============= START OF LOAD BALANCING ============== 2065.73 LDB: Largest compute 5841 load 0.026610 is 22.3% of average load 0.119590 LDB: Average compute 0.001335 is 1.1% of average load 0.119590 LDB: TIME 2065.73 LOAD: AVG 0.11959 MAX 0.163176 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.918 MB LDB: TIME 2065.73 LOAD: AVG 0.11959 MAX 0.163176 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.988 MB LDB: TIME 2065.73 LOAD: AVG 0.11959 MAX 0.163176 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.988 MB LDB: ============== END OF LOAD BALANCING =============== 2065.73 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2065.74 PRESSURE: 793000 -213.593 86.0901 -8.68415 86.0904 -272.078 5.27653 -8.68408 5.27436 -12.7462 GPRESSURE: 793000 -160.807 40.6512 40.1446 132.74 -279.256 -102.628 -20.7855 56.3904 35.1428 PRESSAVG: 793000 19.8401 -3.76991 -15.7985 -3.76996 -27.0897 17.0157 -15.7985 17.0157 9.84544 GPRESSAVG: 793000 19.8073 -3.61847 -15.7867 -3.9878 -26.8818 16.8362 -15.5249 17.125 9.69601 TIMING: 793000 CPU: 2064.13, 0.00259386/step Wall: 2064.13, 0.00259386/step, 6.6338 hours remaining, 204.542969 MB of memory in use. ENERGY: 793000 590.6713 1851.9569 1722.6914 107.7808 -212345.2181 18061.6440 0.0000 0.0000 34321.8833 -155688.5904 297.6572 -190010.4737 -155599.4627 298.9090 -166.1393 -134.9735 563682.2746 0.8653 0.8738 PRESSURE: 794000 49.1867 6.77885 -4.52349 6.77866 298.038 -63.9054 -4.5242 -63.9068 -44.3649 GPRESSURE: 794000 43.1716 -16.9866 -17.5398 65.9302 369.237 -69.8332 39.7334 7.54357 -23.362 PRESSAVG: 794000 -2.89397 -26.1468 7.99613 -26.1468 22.3369 7.44861 7.99616 7.4486 3.80375 GPRESSAVG: 794000 -2.72239 -25.8331 7.90327 -26.6072 22.4584 7.84142 8.01125 7.36447 3.60986 TIMING: 794000 CPU: 2066.71, 0.0025819/step Wall: 2066.71, 0.0025819/step, 6.60249 hours remaining, 204.542969 MB of memory in use. ENERGY: 794000 584.0652 1749.4220 1721.9868 104.1724 -212650.7572 18453.8479 0.0000 0.0000 34235.3168 -155801.9462 296.9064 -190037.2630 -155706.8809 298.0255 100.9534 129.6822 560521.3678 7.7489 7.7820 PRESSURE: 795000 -25.5267 15.9705 109.118 15.9698 82.4699 -64.5591 109.119 -64.5594 -190.77 GPRESSURE: 795000 -44.938 20.6098 166.087 -3.20375 124.137 -2.36777 -12.3973 -92.0815 -114.236 PRESSAVG: 795000 2.44841 13.2622 -4.28579 13.2622 -5.05268 -42.9866 -4.28581 -42.9866 11.2703 GPRESSAVG: 795000 2.68307 12.8874 -4.63676 13.7421 -5.11897 -42.8809 -3.62607 -43.1446 11.2594 TIMING: 795000 CPU: 2069.29, 0.00257993/step Wall: 2069.29, 0.00257993/step, 6.59674 hours remaining, 204.542969 MB of memory in use. ENERGY: 795000 616.6831 1842.7860 1744.4532 99.4117 -212184.9692 18132.4620 0.0000 0.0000 34442.5915 -155306.5815 298.7040 -189749.1730 -155217.2044 298.6886 -44.6089 -11.6788 562158.9727 2.8887 2.9412 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 795000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 795000 WRITING COORDINATES TO RESTART FILE AT STEP 795000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 795000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 796000 -184.023 -61.2018 -151.593 -61.2012 -169.359 25.7296 -151.594 25.7301 -226.641 GPRESSURE: 796000 -155.739 -33.388 -196.87 -107.273 -137.395 67.2594 -99.766 10.0525 -175.1 PRESSAVG: 796000 15.1012 -2.81626 -18.4307 -2.81624 -9.50162 -20.3201 -18.4308 -20.3201 0.119903 GPRESSAVG: 796000 15.0508 -2.50611 -18.2668 -2.73825 -9.57468 -20.3471 -18.6518 -20.4902 0.479554 TIMING: 796000 CPU: 2071.91, 0.0026194/step Wall: 2071.91, 0.0026194/step, 6.69694 hours remaining, 204.542969 MB of memory in use. ENERGY: 796000 598.5061 1805.3270 1729.2499 106.1288 -211977.4548 17976.3512 0.0000 0.0000 34461.2868 -155300.6049 298.8662 -189761.8917 -155201.9152 298.9888 -193.3409 -156.0781 562203.4104 1.9065 1.9852 LDB: ============= START OF LOAD BALANCING ============== 2075.84 LDB: ============== END OF LOAD BALANCING =============== 2075.84 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2075.84 LDB: ============= START OF LOAD BALANCING ============== 2076.1 LDB: Largest compute 5841 load 0.027619 is 23.1% of average load 0.119681 LDB: Average compute 0.001339 is 1.1% of average load 0.119681 LDB: TIME 2076.11 LOAD: AVG 0.119681 MAX 0.163147 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.414 MB LDB: TIME 2076.11 LOAD: AVG 0.119681 MAX 0.163147 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.488 MB LDB: TIME 2076.11 LOAD: AVG 0.119681 MAX 0.163147 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.488 MB LDB: ============== END OF LOAD BALANCING =============== 2076.11 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2076.11 PRESSURE: 797000 -30.8727 -68.9254 21.6267 -68.924 -62.3174 63.2316 21.6269 63.2317 27.0282 GPRESSURE: 797000 -15.5311 -76.4555 -66.4218 -66.7135 -32.4804 62.6943 36.5158 45.1932 82.345 PRESSAVG: 797000 20.8393 -19.6787 -21.383 -19.6787 -10.5875 7.71578 -21.383 7.71578 1.29081 GPRESSAVG: 797000 21.1662 -19.7719 -21.0064 -19.6951 -10.8047 7.80556 -21.4597 7.772 1.19962 TIMING: 797000 CPU: 2074.51, 0.00259414/step Wall: 2074.51, 0.00259414/step, 6.63162 hours remaining, 205.675781 MB of memory in use. ENERGY: 797000 593.6042 1807.3280 1715.6323 84.4537 -212037.5476 18182.0140 0.0000 0.0000 34521.4973 -155133.0182 299.3883 -189654.5154 -155036.9021 298.9613 -22.0540 11.4445 562448.2855 3.8475 3.8537 PRESSURE: 798000 -26.6815 -34.4958 29.5688 -34.4967 314.279 -118.417 29.5682 -118.417 -238.531 GPRESSURE: 798000 34.2558 -93.8479 -1.27816 43.9988 352.194 -120.739 63.512 -32.7978 -230.834 PRESSAVG: 798000 35.6027 14.8517 15.5774 14.8517 -16.8475 4.67128 15.5773 4.67132 -17.8836 GPRESSAVG: 798000 35.4627 14.9354 15.4663 14.9288 -16.8214 4.48599 15.3748 5.32305 -18.0533 TIMING: 798000 CPU: 2077.09, 0.00257967/step Wall: 2077.09, 0.00257967/step, 6.59392 hours remaining, 205.878906 MB of memory in use. ENERGY: 798000 547.8036 1743.8289 1737.6754 103.5314 -212228.5111 18198.1024 0.0000 0.0000 34352.1518 -155545.4175 297.9197 -189897.5693 -155454.1176 299.9049 16.3557 51.8717 563256.0617 0.2905 0.1960 PRESSURE: 799000 -106.469 156.336 -5.24328 156.336 -46.7472 83.9 -5.24349 83.8999 -135.389 GPRESSURE: 799000 -58.5106 99.1385 -49.1229 120.315 -45.9673 -8.83924 89.4072 133.921 -88.309 PRESSAVG: 799000 19.0417 -3.17915 -12.7044 -3.17917 23.7649 21.2357 -12.7044 21.2357 -25.2236 GPRESSAVG: 799000 18.9542 -3.59122 -12.9953 -3.14603 23.8434 21.0842 -12.5078 21.0718 -24.9598 TIMING: 799000 CPU: 2079.67, 0.00257694/step Wall: 2079.67, 0.00257694/step, 6.58622 hours remaining, 205.878906 MB of memory in use. ENERGY: 799000 591.7232 1771.0875 1727.3545 108.3181 -212482.1516 18134.7116 0.0000 0.0000 34475.4588 -155673.4979 298.9891 -190148.9567 -155579.1100 298.4615 -96.2019 -64.2623 560908.7799 5.8610 5.9459 PRESSURE: 800000 -70.3087 -54.8736 -53.6035 -54.8733 -267.97 -9.34146 -53.6037 -9.3416 8.96388 GPRESSURE: 800000 -18.4162 -50.7243 -31.6595 -30.362 -274.109 28.953 -43.0357 -91.9263 77.3797 PRESSAVG: 800000 -7.34383 10.1382 17.8691 10.1382 38.9959 0.534653 17.8691 0.534658 -17.7818 GPRESSAVG: 800000 -7.3261 10.142 18.0674 10.1796 39.1208 0.987191 18.0433 0.204494 -17.8932 TIMING: 800000 CPU: 2082.24, 0.00257689/step Wall: 2082.24, 0.00257689/step, 6.58539 hours remaining, 205.878906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 800000 606.3670 1761.3220 1705.4573 97.8717 -212059.1129 17871.5784 0.0000 0.0000 34610.9960 -155405.5204 300.1645 -190016.5164 -155316.9260 298.7399 -109.7716 -71.7150 561423.0415 4.6234 4.6338 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 800000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 800000 WRITING COORDINATES TO RESTART FILE AT STEP 800000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 800000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 2086.19 LDB: ============== END OF LOAD BALANCING =============== 2086.19 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2086.19 LDB: ============= START OF LOAD BALANCING ============== 2086.45 LDB: Largest compute 5841 load 0.025676 is 21.5% of average load 0.119604 LDB: Average compute 0.001339 is 1.1% of average load 0.119604 LDB: TIME 2086.45 LOAD: AVG 0.119604 MAX 0.163443 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.789 MB LDB: TIME 2086.45 LOAD: AVG 0.119604 MAX 0.163443 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.992 MB LDB: TIME 2086.45 LOAD: AVG 0.119604 MAX 0.163443 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.992 MB LDB: ============== END OF LOAD BALANCING =============== 2086.45 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2086.46 PRESSURE: 801000 -200.487 -186.144 73.6524 -186.143 -199.126 -82.1806 73.651 -82.1804 -259.19 GPRESSURE: 801000 -180.719 -146.222 29.8839 -106.764 -134.187 -118.581 81.458 -110.499 -248.436 PRESSAVG: 801000 -9.30038 2.91674 4.62217 2.91678 -13.7359 21.6048 4.62212 21.6049 22.2962 GPRESSAVG: 801000 -9.28784 3.21081 4.68927 2.79198 -13.8704 20.9454 4.57298 22.1965 22.3961 TIMING: 801000 CPU: 2084.85, 0.00260751/step Wall: 2084.85, 0.00260751/step, 6.66291 hours remaining, 205.480469 MB of memory in use. ENERGY: 801000 620.2212 1791.4694 1726.0606 94.2029 -212468.0804 18101.5421 0.0000 0.0000 34667.2113 -155467.3728 300.6520 -190134.5841 -155369.0736 299.5063 -219.6009 -187.7805 562079.8883 -0.2467 -0.2540 PRESSURE: 802000 142.465 74.3863 109.636 74.3861 -89.9284 -139.676 109.635 -139.677 -27.7877 GPRESSURE: 802000 167.476 122.63 127.788 74.8146 6.1685 -104.589 85.1249 -201.908 -46.3301 PRESSAVG: 802000 7.63183 1.05843 1.28603 1.05842 11.7712 -14.5759 1.28604 -14.5759 -13.7115 GPRESSAVG: 802000 7.67671 1.20494 1.40608 0.489743 11.9937 -14.3172 1.46901 -15.0658 -13.7804 TIMING: 802000 CPU: 2087.43, 0.00258076/step Wall: 2087.43, 0.00258076/step, 6.59385 hours remaining, 205.683594 MB of memory in use. ENERGY: 802000 597.2470 1722.7399 1755.2729 100.8647 -212345.9298 18210.8829 0.0000 0.0000 34595.1442 -155363.7783 300.0270 -189958.9225 -155266.3526 298.1921 8.2497 42.4380 561814.0782 1.8972 1.9633 PRESSURE: 803000 79.0363 7.36271 -17.1641 7.36209 279.607 -96.6961 -17.1648 -96.6956 -22.403 GPRESSURE: 803000 103.401 6.83516 -21.1671 43.0289 298.058 -92.0067 41.1714 -128.459 37.6597 PRESSAVG: 803000 -18.0589 29.8287 -27.1957 29.8287 -36.8294 -12.1162 -27.1957 -12.1162 55.9102 GPRESSAVG: 803000 -17.8149 29.6253 -27.7574 30.2951 -36.9712 -12.3189 -27.2985 -11.776 55.8635 TIMING: 803000 CPU: 2090.01, 0.00258399/step Wall: 2090.01, 0.00258399/step, 6.60139 hours remaining, 205.683594 MB of memory in use. ENERGY: 803000 588.9804 1756.8914 1705.0171 100.7008 -212692.0833 18437.3965 0.0000 0.0000 34589.8083 -155513.2889 299.9808 -190103.0972 -155422.1812 298.3706 112.0802 146.3729 559570.1463 0.3406 0.3591 PRESSURE: 804000 143.948 163.395 41.4055 163.395 -62.0057 182.107 41.4055 182.106 11.7101 GPRESSURE: 804000 212.317 159.64 68.4149 149.489 0.417335 193.891 65.5742 171.487 -11.3441 PRESSAVG: 804000 -15.7044 16.643 -20.5547 16.643 -32.9308 -9.83023 -20.5548 -9.83023 28.1986 GPRESSAVG: 804000 -16.0273 16.8996 -20.515 16.5271 -32.6547 -9.5937 -20.9151 -9.81896 28.645 TIMING: 804000 CPU: 2092.59, 0.00257416/step Wall: 2092.59, 0.00257416/step, 6.57555 hours remaining, 205.683594 MB of memory in use. ENERGY: 804000 596.8180 1758.3864 1739.6497 103.4433 -212367.1867 18354.9104 0.0000 0.0000 34471.9322 -155342.0467 298.9585 -189813.9790 -155246.9518 298.9567 31.2176 67.1302 561533.3218 -6.8122 -6.6790 LDB: ============= START OF LOAD BALANCING ============== 2096.51 LDB: ============== END OF LOAD BALANCING =============== 2096.51 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2096.52 LDB: ============= START OF LOAD BALANCING ============== 2096.77 LDB: Largest compute 5841 load 0.027159 is 22.7% of average load 0.119539 LDB: Average compute 0.001339 is 1.1% of average load 0.119539 LDB: TIME 2096.78 LOAD: AVG 0.119539 MAX 0.163482 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.453 MB LDB: TIME 2096.78 LOAD: AVG 0.119539 MAX 0.163482 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.453 MB LDB: TIME 2096.78 LOAD: AVG 0.119539 MAX 0.163482 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.453 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2096.78 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2096.78 PRESSURE: 805000 109.521 -10.4478 48.1583 -10.4471 -17.2352 69.8987 48.1596 69.8988 224.186 GPRESSURE: 805000 136.876 5.44082 34.2469 22.9473 75.9951 32.9819 -9.8293 -17.9464 205.261 PRESSAVG: 805000 26.3897 -36.2276 4.16909 -36.2275 -6.22429 -3.13351 4.16905 -3.13353 -6.97009 GPRESSAVG: 805000 26.5128 -36.7029 3.92769 -35.7566 -6.268 -3.44979 4.47199 -3.24636 -6.97809 TIMING: 805000 CPU: 2095.18, 0.00258863/step Wall: 2095.18, 0.00258863/step, 6.61179 hours remaining, 206.378906 MB of memory in use. ENERGY: 805000 668.7854 1797.3168 1716.5889 93.1748 -212557.6914 18602.6939 0.0000 0.0000 34634.7299 -155044.4017 300.3703 -189679.1316 -154958.5053 299.7202 105.4907 139.3775 562142.2672 4.3984 4.4222 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 805000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 805000 WRITING COORDINATES TO RESTART FILE AT STEP 805000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 805000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 806000 -18.7355 -7.26742 -99.5977 -7.2679 -57.8561 -125.819 -99.598 -125.819 16.0417 GPRESSURE: 806000 -21.4858 -81.1193 -136.887 28.5009 1.73436 -59.9308 -128.206 -75.2482 52.731 PRESSAVG: 806000 0.704781 23.1052 10.8708 23.1053 24.0411 9.48832 10.8708 9.48832 -12.9085 GPRESSAVG: 806000 0.723594 24.0548 11.4292 22.872 24.0366 9.93396 10.5376 9.19945 -13.1329 TIMING: 806000 CPU: 2097.83, 0.00265104/step Wall: 2097.83, 0.00265104/step, 6.77047 hours remaining, 206.519531 MB of memory in use. ENERGY: 806000 614.2426 1769.0162 1701.4906 100.8580 -211558.7769 18100.9566 0.0000 0.0000 34614.9383 -154657.2746 300.1987 -189272.2129 -154565.8983 300.5742 -20.1833 10.9932 563049.5032 3.9458 3.8758 PRESSURE: 807000 -36.8001 -47.0542 -154.206 -47.055 -58.6874 185.681 -154.207 185.682 -310.371 GPRESSURE: 807000 -51.9103 -20.5677 -99.4534 -101.921 19.8304 159.503 -106.29 124.796 -263.114 PRESSAVG: 807000 -6.14751 -20.7173 -2.72175 -20.7172 -9.8148 17.3626 -2.72176 17.3626 14.8338 GPRESSAVG: 807000 -5.67734 -21.1395 -2.47299 -20.7836 -9.93578 17.0956 -3.1467 17.6237 14.3222 TIMING: 807000 CPU: 2100.41, 0.00257778/step Wall: 2100.41, 0.00257778/step, 6.58266 hours remaining, 206.519531 MB of memory in use. ENERGY: 807000 624.6580 1812.9301 1741.0965 92.1950 -212049.1746 18003.1191 0.0000 0.0000 34771.5122 -155003.6637 301.5566 -189775.1758 -154906.8397 300.6934 -135.2860 -98.3980 561991.5827 -0.3762 -0.4303 PRESSURE: 808000 -153.496 7.15983 23.0456 7.16003 97.2795 -26.9492 23.0456 -26.9483 -44.0023 GPRESSURE: 808000 -82.403 23.4036 -89.8856 -43.7648 117.463 5.77615 73.6133 -47.585 -41.6884 PRESSAVG: 808000 -22.0692 7.5264 -12.1067 7.52638 29.1181 5.07271 -12.1067 5.0727 8.1793 GPRESSAVG: 808000 -22.3766 7.57336 -11.9659 7.58165 29.0033 4.92564 -12.3783 4.94473 8.35457 TIMING: 808000 CPU: 2102.99, 0.00258682/step Wall: 2102.99, 0.00258682/step, 6.60501 hours remaining, 206.519531 MB of memory in use. ENERGY: 808000 593.8306 1810.1308 1724.3902 103.3020 -211965.8965 18212.6635 0.0000 0.0000 34577.0346 -154944.5449 299.8700 -189521.5795 -154858.7380 300.6035 -33.4062 -2.2094 562110.7240 5.0760 4.9938 LDB: ============= START OF LOAD BALANCING ============== 2106.92 LDB: ============== END OF LOAD BALANCING =============== 2106.92 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2106.92 LDB: ============= START OF LOAD BALANCING ============== 2107.18 LDB: Largest compute 5841 load 0.026482 is 22.2% of average load 0.119516 LDB: Average compute 0.001338 is 1.1% of average load 0.119516 LDB: TIME 2107.19 LOAD: AVG 0.119516 MAX 0.166047 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.047 MB LDB: TIME 2107.19 LOAD: AVG 0.119516 MAX 0.166047 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.164 MB LDB: TIME 2107.19 LOAD: AVG 0.119516 MAX 0.166047 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.164 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2107.19 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2107.19 PRESSURE: 809000 -142.888 192.109 -0.401388 192.108 -3.03494 107.276 -0.401141 107.276 123.727 GPRESSURE: 809000 -114.561 178.513 33.7435 135.359 66.1775 140.789 -27.2972 80.9541 133.34 PRESSAVG: 809000 -11.6281 -22.5654 17.6727 -22.5654 50.5609 -23.5847 17.6727 -23.5847 -34.3409 GPRESSAVG: 809000 -11.3376 -22.4973 17.4276 -22.7362 50.507 -23.2369 18.2553 -23.5103 -34.4973 TIMING: 809000 CPU: 2105.59, 0.00260062/step Wall: 2105.59, 0.00260062/step, 6.63953 hours remaining, 205.914062 MB of memory in use. ENERGY: 809000 587.5817 1839.8221 1723.6660 97.3044 -212204.9581 18332.2473 0.0000 0.0000 34498.8005 -155125.5361 299.1915 -189624.3366 -155023.4667 300.2166 -7.3985 28.3187 561391.3457 1.5306 1.5574 PRESSURE: 810000 -233.501 -31.9013 -128.636 -31.9011 -207.15 10.1794 -128.636 10.1792 -124.901 GPRESSURE: 810000 -178.975 -44.8888 -142.532 -43.0699 -197.614 -9.61662 -133.105 75.0711 -82.2244 PRESSAVG: 810000 -26.5961 -4.71101 25.8744 -4.71104 24.9902 5.75862 25.8744 5.7586 12.663 GPRESSAVG: 810000 -26.5356 -4.97253 25.3742 -4.26377 24.7575 5.39596 25.8554 5.39895 12.9907 TIMING: 810000 CPU: 2108.18, 0.002587/step Wall: 2108.18, 0.002587/step, 6.60402 hours remaining, 206.117188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 810000 596.8704 1845.3378 1715.7648 110.3062 -211551.0602 17926.2279 0.0000 0.0000 34557.9193 -154798.6339 299.7042 -189356.5532 -154712.6648 300.4448 -188.5171 -152.9377 561460.4775 3.6857 3.7376 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 810000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 810000 WRITING COORDINATES TO RESTART FILE AT STEP 810000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 810000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 811000 93.3125 125.904 46.2653 125.904 212.38 -217.305 46.2637 -217.306 61.7708 GPRESSURE: 811000 192.336 160.434 -35.2498 46.8336 233.608 -175.348 95.1056 -172.851 47.3349 PRESSAVG: 811000 -36.9334 -14.3013 0.966636 -14.3013 38.5078 -37.5571 0.966631 -37.557 9.99191 GPRESSAVG: 811000 -36.797 -13.8264 1.45043 -14.59 38.5067 -37.4029 0.490405 -37.5385 9.79965 TIMING: 811000 CPU: 2110.8, 0.00261546/step Wall: 2110.8, 0.00261546/step, 6.67596 hours remaining, 206.445312 MB of memory in use. ENERGY: 811000 570.0616 1796.9955 1711.3227 86.6581 -212581.8544 18536.4930 0.0000 0.0000 34471.6440 -155408.6795 298.9560 -189880.3235 -155318.0866 299.9289 122.4878 157.7596 561580.9343 3.8555 3.8365 PRESSURE: 812000 -119.425 -40.8411 170.976 -40.8414 122.568 -42.8619 170.977 -42.8609 -150.862 GPRESSURE: 812000 -44.2141 6.26951 121.098 -54.9163 152.078 -42.1675 177.513 41.5309 -157.807 PRESSAVG: 812000 -13.3446 -1.03483 15.7707 -1.03481 -10.0415 -18.2461 15.7707 -18.2461 31.1517 GPRESSAVG: 812000 -13.1344 -1.26203 16.2825 -0.942833 -10.0659 -18.4781 15.4357 -17.5439 31.0972 TIMING: 812000 CPU: 2113.38, 0.00258056/step Wall: 2113.38, 0.00258056/step, 6.58616 hours remaining, 206.445312 MB of memory in use. ENERGY: 812000 598.2878 1750.5896 1724.7021 103.1123 -212157.8150 18114.7392 0.0000 0.0000 34739.1478 -155127.2362 301.2759 -189866.3841 -155037.7532 299.2441 -49.2397 -16.6474 562348.8110 2.5885 2.6323 LDB: ============= START OF LOAD BALANCING ============== 2117.3 LDB: ============== END OF LOAD BALANCING =============== 2117.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2117.31 LDB: ============= START OF LOAD BALANCING ============== 2117.56 LDB: Largest compute 5841 load 0.025836 is 21.6% of average load 0.119516 LDB: Average compute 0.001338 is 1.1% of average load 0.119516 LDB: TIME 2117.57 LOAD: AVG 0.119516 MAX 0.16377 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.793 MB LDB: TIME 2117.57 LOAD: AVG 0.119516 MAX 0.16377 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.816 MB LDB: TIME 2117.57 LOAD: AVG 0.119516 MAX 0.16377 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.816 MB LDB: ============== END OF LOAD BALANCING =============== 2117.57 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2117.57 PRESSURE: 813000 -289.759 -164.48 156.743 -164.48 -82.9372 32.4669 156.743 32.4674 -78.4412 GPRESSURE: 813000 -234.559 -92.8955 180.815 -198.926 -91.2007 10.2964 63.8389 30.198 -9.90023 PRESSAVG: 813000 -36.67 -18.2737 -9.14668 -18.2737 36.8193 -0.655275 -9.1467 -0.655323 15.5928 GPRESSAVG: 813000 -36.8947 -18.2216 -9.5504 -18.0984 36.8393 -0.468251 -8.95629 -1.04865 15.9188 TIMING: 813000 CPU: 2115.97, 0.00259452/step Wall: 2115.97, 0.00259452/step, 6.62108 hours remaining, 206.250000 MB of memory in use. ENERGY: 813000 599.4446 1786.1209 1721.4354 104.0386 -212301.2930 18095.0126 0.0000 0.0000 34550.0238 -155445.2170 299.6357 -189995.2408 -155344.2169 299.0334 -150.3790 -111.8866 560804.0973 5.2474 5.2878 PRESSURE: 814000 123.103 56.9819 -111.431 56.9814 -25.5058 -149.057 -111.432 -149.057 269.315 GPRESSURE: 814000 142.966 13.3083 -5.24125 46.3117 39.5634 -156.852 -138.443 -57.4825 286.761 PRESSAVG: 814000 -4.8932 -17.7899 27.1735 -17.79 -13.2711 -3.98743 27.1735 -3.9874 19.1168 GPRESSAVG: 814000 -4.96346 -17.7805 27.4534 -17.6577 -13.0678 -3.39006 27.2859 -4.10755 18.9284 TIMING: 814000 CPU: 2118.56, 0.00258743/step Wall: 2118.56, 0.00258743/step, 6.60225 hours remaining, 206.453125 MB of memory in use. ENERGY: 814000 603.0503 1776.7940 1716.5676 100.6447 -212722.2854 18504.8529 0.0000 0.0000 34584.4294 -155435.9465 299.9341 -190020.3759 -155339.3661 299.2183 122.3042 156.4300 560960.2038 0.3175 0.2990 PRESSURE: 815000 287.692 40.8385 68.8492 40.8374 -57.5673 51.7393 68.8491 51.7395 -139.141 GPRESSURE: 815000 322.482 44.6531 110.97 97.3009 10.6522 16.4346 108.428 30.1947 -134.232 PRESSAVG: 815000 9.26859 14.7821 8.91171 14.7822 -11.1586 4.91265 8.91174 4.91269 21.7684 GPRESSAVG: 815000 9.17327 14.8806 8.9072 14.2994 -11.4114 4.46303 9.12387 5.01222 22.0989 TIMING: 815000 CPU: 2121.15, 0.00258924/step Wall: 2121.15, 0.00258924/step, 6.60617 hours remaining, 206.453125 MB of memory in use. ENERGY: 815000 621.7882 1763.7917 1721.3913 95.1856 -212549.8318 18468.1238 0.0000 0.0000 34364.2279 -155515.3232 298.0244 -189879.5512 -155429.1603 299.2966 30.3279 66.3008 562137.7991 6.6261 6.6203 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 815000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 815000 WRITING COORDINATES TO RESTART FILE AT STEP 815000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 815000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 816000 -15.038 -64.9375 115.82 -64.9379 222.186 92.1356 115.821 92.1349 -285.483 GPRESSURE: 816000 31.7678 -86.3434 144.138 -23.6456 214.901 133.717 103.62 116.907 -241.206 PRESSAVG: 816000 26.6764 -20.7514 -18.4725 -20.7515 -17.833 1.54399 -18.4725 1.54397 -6.59926 GPRESSAVG: 816000 26.907 -20.6795 -18.2872 -20.7571 -18.13 1.54303 -18.2375 1.56617 -6.8179 TIMING: 816000 CPU: 2123.75, 0.00260429/step Wall: 2123.75, 0.00260429/step, 6.64383 hours remaining, 206.453125 MB of memory in use. ENERGY: 816000 584.3259 1751.3705 1731.2843 109.9901 -212146.4263 18219.5953 0.0000 0.0000 34326.2183 -155423.6419 297.6948 -189749.8602 -155331.0363 298.2562 -26.1115 1.8210 562172.2328 0.7480 0.6530 LDB: ============= START OF LOAD BALANCING ============== 2127.68 LDB: ============== END OF LOAD BALANCING =============== 2127.68 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2127.68 LDB: ============= START OF LOAD BALANCING ============== 2127.94 LDB: Largest compute 5841 load 0.026437 is 22.1% of average load 0.119597 LDB: Average compute 0.001333 is 1.1% of average load 0.119597 LDB: TIME 2127.95 LOAD: AVG 0.119597 MAX 0.165756 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.566 MB LDB: TIME 2127.95 LOAD: AVG 0.119597 MAX 0.165756 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.629 MB LDB: TIME 2127.95 LOAD: AVG 0.119597 MAX 0.165756 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.629 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2127.95 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2127.95 PRESSURE: 817000 -166.435 80.8215 -77.2064 80.8214 -118.53 -50.6537 -77.2069 -50.6537 -96.0667 GPRESSURE: 817000 -135.61 121.304 -57.2471 98.3316 -57.5772 -28.5211 -151.329 -57.3622 -85.2458 PRESSAVG: 817000 -18.0783 14.793 -8.47488 14.793 2.21848 -5.24195 -8.4749 -5.24195 9.44581 GPRESSAVG: 817000 -18.0465 14.8237 -8.43326 14.8316 2.19577 -5.06918 -8.63335 -5.32074 9.31501 TIMING: 817000 CPU: 2126.35, 0.00260011/step Wall: 2126.35, 0.00260011/step, 6.63245 hours remaining, 208.160156 MB of memory in use. ENERGY: 817000 610.2638 1734.9574 1739.0484 102.8385 -212122.1918 18040.6611 0.0000 0.0000 34606.7504 -155287.6721 300.1277 -189894.4225 -155194.2644 299.4869 -127.0105 -92.8110 561131.2714 -2.1380 -2.1786 PRESSURE: 818000 -196.968 28.2682 181.82 28.268 -224.138 22.3856 181.82 22.386 -286.761 GPRESSURE: 818000 -180.436 -46.4242 67.6369 13.5926 -185.844 17.9165 267.208 59.7895 -242.872 PRESSAVG: 818000 -36.9345 -13.6373 23.0311 -13.6373 34.6438 14.8403 23.0311 14.8402 20.7505 GPRESSAVG: 818000 -36.8219 -13.6473 22.85 -13.4111 34.7709 14.8081 23.2559 15.2445 20.6632 TIMING: 818000 CPU: 2128.94, 0.00258999/step Wall: 2128.94, 0.00258999/step, 6.60592 hours remaining, 208.406250 MB of memory in use. ENERGY: 818000 605.1462 1819.3644 1726.7628 110.5087 -211773.9829 17766.1912 0.0000 0.0000 34466.5226 -155279.4871 298.9116 -189746.0096 -155181.9259 299.1030 -235.9556 -203.0504 561510.5495 6.1533 6.2040 PRESSURE: 819000 38.0459 -10.8472 114.792 -10.8465 123.547 -24.567 114.792 -24.5677 -37.4986 GPRESSURE: 819000 58.1031 -88.556 156.978 35.7825 154.584 -27.8788 30.5708 -140.954 5.65129 PRESSAVG: 819000 -4.42622 -2.94045 6.68519 -2.94042 -5.76312 23.9058 6.68516 23.9058 27.5955 GPRESSAVG: 819000 -4.48964 -3.31509 6.70599 -2.41857 -5.71701 23.8923 6.63193 23.6944 27.5677 TIMING: 819000 CPU: 2131.53, 0.00258747/step Wall: 2131.53, 0.00258747/step, 6.59877 hours remaining, 208.394531 MB of memory in use. ENERGY: 819000 583.4149 1766.7115 1723.9894 95.8548 -212313.0136 18293.8519 0.0000 0.0000 34478.4052 -155370.7860 299.0146 -189849.1912 -155276.5430 299.6534 41.3648 72.7796 562255.3229 5.8021 5.7870 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 820000 WRITING COORDINATES TO RESTART FILE AT STEP 820000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 820000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 820000 46.3128 78.9625 -149.209 78.9606 -337.519 104.617 -149.209 104.619 41.343 GPRESSURE: 820000 87.3187 63.6934 -160.641 145.737 -274.965 17.1341 -145.564 135.773 41.3113 PRESSAVG: 820000 15.1223 14.1327 28.2904 14.1327 -4.22469 5.70074 28.2905 5.70074 -25.4771 GPRESSAVG: 820000 15.3132 14.3245 28.739 14.043 -4.51204 5.14874 28.1592 6.06921 -25.46 TIMING: 820000 CPU: 2134.23, 0.00269997/step Wall: 2134.23, 0.00269997/step, 6.88491 hours remaining, 208.406250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 820000 616.8826 1787.1350 1727.6096 100.9867 -212717.5662 18228.2179 0.0000 0.0000 34571.6433 -155685.0911 299.8232 -190256.7344 -155591.0624 298.7588 -83.2878 -48.7783 560654.7824 -4.8598 -4.8863 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 820000 LDB: ============= START OF LOAD BALANCING ============== 2138.16 LDB: ============== END OF LOAD BALANCING =============== 2138.16 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2138.17 LDB: ============= START OF LOAD BALANCING ============== 2138.42 LDB: Largest compute 5841 load 0.027928 is 23.4% of average load 0.119576 LDB: Average compute 0.001337 is 1.1% of average load 0.119576 LDB: TIME 2138.43 LOAD: AVG 0.119576 MAX 0.16514 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.648 MB LDB: TIME 2138.43 LOAD: AVG 0.119576 MAX 0.16514 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.668 MB LDB: TIME 2138.43 LOAD: AVG 0.119576 MAX 0.16514 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.668 MB LDB: ============== END OF LOAD BALANCING =============== 2138.43 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2138.43 PRESSURE: 821000 121.907 -5.20788 15.5391 -5.20757 109.944 -106.269 15.5384 -106.27 -212.38 GPRESSURE: 821000 160.898 97.3782 7.26652 -41.1222 53.2457 -68.4258 0.451433 -37.0179 -106.874 PRESSAVG: 821000 -4.79407 16.6766 -24.2097 16.6766 12.0729 -34.1494 -24.2098 -34.1495 -9.8047 GPRESSAVG: 821000 -4.79159 16.097 -24.7039 16.4932 12.3422 -33.9268 -24.0356 -33.9095 -10.1984 TIMING: 821000 CPU: 2136.84, 0.002607/step Wall: 2136.84, 0.002607/step, 6.64713 hours remaining, 206.234375 MB of memory in use. ENERGY: 821000 618.0704 1784.9620 1696.7270 85.8932 -212213.1564 18075.5573 0.0000 0.0000 34541.9394 -155410.0072 299.5656 -189951.9465 -155321.4516 298.9794 6.4905 35.7564 560270.5108 -0.8420 -0.8826 PRESSURE: 822000 -365.283 -11.0738 -114.608 -11.074 154.735 -76.944 -114.608 -76.9437 147.192 GPRESSURE: 822000 -278.392 -44.5254 -74.7617 -7.6253 149.108 -153.086 -122.529 -79.822 166.412 PRESSAVG: 822000 20.4782 5.03092 1.32098 5.03088 -18.7713 29.0428 1.32097 29.0428 15.5355 GPRESSAVG: 822000 20.6053 5.15475 1.3276 4.47296 -18.7596 28.8117 1.27102 28.6411 15.4284 TIMING: 822000 CPU: 2139.42, 0.00258439/step Wall: 2139.42, 0.00258439/step, 6.58877 hours remaining, 206.437500 MB of memory in use. ENERGY: 822000 630.8286 1755.9824 1719.3735 98.9687 -212181.7640 18204.4644 0.0000 0.0000 34366.8952 -155405.2511 298.0475 -189772.1464 -155311.5910 299.0850 -21.1185 12.3763 560585.8381 5.7475 5.7580 PRESSURE: 823000 -193.629 3.03213 -203.956 3.0322 -313.027 -47.2554 -203.956 -47.2542 -316.341 GPRESSURE: 823000 -175.441 5.20363 -242.262 43.3615 -246.924 -90.8266 -233.203 -117.591 -298.62 PRESSAVG: 823000 -39.472 0.341757 8.67628 0.341805 -15.6353 19.0172 8.67628 19.0172 32.8436 GPRESSAVG: 823000 -39.7159 0.662985 8.93763 0.843699 -15.604 19.2195 8.38078 18.9887 32.7767 TIMING: 823000 CPU: 2142, 0.00258049/step Wall: 2142, 0.00258049/step, 6.5781 hours remaining, 206.437500 MB of memory in use. ENERGY: 823000 588.8018 1776.3730 1725.5998 101.7375 -211785.4125 17686.6088 0.0000 0.0000 34216.2253 -155690.0662 296.7409 -189906.2916 -155600.6489 298.5199 -274.3321 -240.3284 562884.2838 -7.4212 -7.5144 PRESSURE: 824000 18.6501 -79.9604 112.357 -79.9599 161.184 -12.153 112.356 -12.1519 -31.1162 GPRESSURE: 824000 69.4042 -84.7819 52.9125 -48.143 170.466 34.6992 161.928 -100.373 9.28926 PRESSAVG: 824000 22.852 7.9571 -3.61188 7.95707 13.9285 -22.5926 -3.6119 -22.5926 -41.2822 GPRESSAVG: 824000 22.8993 8.23217 -3.21788 7.13433 13.7302 -22.9822 -3.47061 -22.2898 -41.1132 TIMING: 824000 CPU: 2144.58, 0.00258194/step Wall: 2144.58, 0.00258194/step, 6.58108 hours remaining, 206.437500 MB of memory in use. ENERGY: 824000 615.9619 1799.8679 1709.4657 87.5622 -212610.8606 18471.6300 0.0000 0.0000 34417.5824 -155508.7905 298.4871 -189926.3729 -155417.9695 298.3649 49.5727 83.0531 561841.3820 -1.5006 -1.4946 LDB: ============= START OF LOAD BALANCING ============== 2148.51 LDB: ============== END OF LOAD BALANCING =============== 2148.51 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2148.51 LDB: ============= START OF LOAD BALANCING ============== 2148.77 LDB: Largest compute 5841 load 0.025361 is 21.2% of average load 0.119558 LDB: Average compute 0.001327 is 1.1% of average load 0.119558 LDB: TIME 2148.78 LOAD: AVG 0.119558 MAX 0.165964 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.578 MB LDB: TIME 2148.78 LOAD: AVG 0.119558 MAX 0.165964 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.637 MB LDB: TIME 2148.78 LOAD: AVG 0.119558 MAX 0.165964 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.637 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2148.78 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2148.78 PRESSURE: 825000 157.366 57.388 17.8635 57.3869 -9.05369 -75.4709 17.8638 -75.4702 232.757 GPRESSURE: 825000 134.239 47.2555 68.0915 61.8422 34.168 -156.13 29.5099 -58.3678 314.547 PRESSAVG: 825000 -2.91731 35.7641 7.40584 35.7642 -3.4387 12.339 7.40583 12.339 17.0815 GPRESSAVG: 825000 -3.01083 35.5807 7.03578 35.9433 -3.39075 12.1597 7.51564 12.3486 17.2059 TIMING: 825000 CPU: 2147.18, 0.00260119/step Wall: 2147.18, 0.00260119/step, 6.62941 hours remaining, 205.312500 MB of memory in use. ENERGY: 825000 572.1874 1800.1278 1710.0852 103.7293 -212636.8761 18447.2717 0.0000 0.0000 34425.1488 -155578.3258 298.5527 -190003.4746 -155479.3931 298.7307 127.0230 160.9848 561436.8569 3.5752 3.6014 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 825000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 825000 WRITING COORDINATES TO RESTART FILE AT STEP 825000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 825000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 826000 10.3293 130.999 110.232 131 -227.422 -78.5345 110.232 -78.5331 -38.7762 GPRESSURE: 826000 -0.554361 89.822 98.6738 237.2 -169.576 -160.95 99.0541 -42.8691 3.07551 PRESSAVG: 826000 0.721957 19.434 19.0648 19.434 -13.9283 8.4436 19.0648 8.44358 6.95905 GPRESSAVG: 826000 0.575403 19.8519 19.2027 19.3115 -13.6521 9.32309 18.8371 7.80515 7.02596 TIMING: 826000 CPU: 2149.84, 0.00265297/step Wall: 2149.84, 0.00265297/step, 6.76065 hours remaining, 205.312500 MB of memory in use. ENERGY: 826000 593.5521 1805.1218 1739.1020 93.1432 -212241.8321 18117.8749 0.0000 0.0000 34337.6205 -155555.4177 297.7937 -189893.0382 -155461.8927 297.6038 -85.2896 -55.6850 561984.9358 -2.0824 -2.0169 PRESSURE: 827000 97.1632 41.8425 -38.5085 41.8408 -150.744 -7.30478 -38.5096 -7.30587 -100.075 GPRESSURE: 827000 67.7829 104.853 -38.3999 94.5433 -66.7956 -4.61532 31.7381 -11.9501 -48.8005 PRESSAVG: 827000 -1.76805 30.8172 14.8921 30.8172 -23.426 34.6838 14.8921 34.6838 8.86627 GPRESSAVG: 827000 -1.73963 30.4632 15.2207 31.4161 -23.325 34.3677 14.8004 34.5012 8.80531 TIMING: 827000 CPU: 2152.42, 0.00258017/step Wall: 2152.42, 0.00258017/step, 6.57443 hours remaining, 205.312500 MB of memory in use. ENERGY: 827000 569.5485 1826.0168 1733.8690 108.5557 -212272.0112 18233.3126 0.0000 0.0000 34690.2272 -155110.4813 300.8516 -189800.7085 -155018.7789 299.5624 -51.2185 -15.9378 562456.7307 -5.4426 -5.4198 PRESSURE: 828000 141.807 175.434 222.647 175.434 -21.5087 19.4872 222.647 19.487 129.587 GPRESSURE: 828000 189.036 135.28 161.999 168.283 30.6293 47.9331 198.101 -54.3301 123.034 PRESSAVG: 828000 3.77575 -15.9849 -21.23 -15.9848 1.46957 -16.9228 -21.23 -16.9229 9.35502 GPRESSAVG: 828000 3.92557 -16.1475 -21.3773 -16.091 1.46164 -17.5874 -21.1319 -16.1669 9.02037 TIMING: 828000 CPU: 2155, 0.00258211/step Wall: 2155, 0.00258211/step, 6.57864 hours remaining, 205.312500 MB of memory in use. ENERGY: 828000 559.1799 1739.0328 1728.5827 97.3121 -212605.8112 18435.6268 0.0000 0.0000 34781.0829 -155264.9940 301.6396 -190046.0769 -155168.3482 300.2276 83.2953 114.2331 561472.7838 4.8668 4.8025 LDB: ============= START OF LOAD BALANCING ============== 2158.93 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 2158.93 LDB: =============== DONE WITH MIGRATION ================ 2158.93 LDB: ============= START OF LOAD BALANCING ============== 2159.19 LDB: Largest compute 5841 load 0.026006 is 21.7% of average load 0.119642 LDB: Average compute 0.001334 is 1.1% of average load 0.119642 LDB: TIME 2159.19 LOAD: AVG 0.119642 MAX 0.16616 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.738 MB LDB: TIME 2159.19 LOAD: AVG 0.119642 MAX 0.16616 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.941 MB LDB: TIME 2159.19 LOAD: AVG 0.119642 MAX 0.16616 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.941 MB LDB: ============== END OF LOAD BALANCING =============== 2159.19 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2159.2 PRESSURE: 829000 233.397 18.9672 179.904 18.9667 -85.1502 155.83 179.904 155.831 -316.297 GPRESSURE: 829000 243.062 -71.7185 110.77 97.1746 -61.4277 231.204 157.338 104.044 -268.663 PRESSAVG: 829000 -21.4854 26.9456 20.7755 26.9456 -2.68744 2.97131 20.7756 2.97136 22.129 GPRESSAVG: 829000 -21.5324 26.7049 20.6941 26.7451 -2.97775 3.83424 20.8094 2.48811 22.3245 TIMING: 829000 CPU: 2157.59, 0.0025917/step Wall: 2157.59, 0.0025917/step, 6.60235 hours remaining, 206.507812 MB of memory in use. ENERGY: 829000 607.8826 1813.8939 1722.3031 84.4852 -212324.7773 18321.6825 0.0000 0.0000 34510.2246 -155264.3054 299.2906 -189774.5300 -155172.2773 299.0778 -56.0169 -29.0095 562622.2104 -0.6813 -0.7286 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 830000 WRITING COORDINATES TO RESTART FILE AT STEP 830000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 830000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 830000 186.834 119.799 146.663 119.8 138.45 10.3632 146.663 10.3636 41.6759 GPRESSURE: 830000 185.182 48.4079 126.444 112.086 143.986 20.2984 136.199 19.6875 133.208 PRESSAVG: 830000 20.9345 26.2936 21.0025 26.2936 15.052 17.2775 21.0025 17.2775 -14.9949 GPRESSAVG: 830000 20.8806 26.2644 21.2213 26.105 15.1072 16.682 20.5971 17.1113 -15.0391 TIMING: 830000 CPU: 2160.19, 0.00260192/step Wall: 2160.19, 0.00260192/step, 6.62766 hours remaining, 206.996094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 830000 606.5095 1786.9275 1720.9579 103.1219 -212434.0413 18324.6468 0.0000 0.0000 34609.7654 -155282.1123 300.1538 -189891.8778 -155183.4649 299.5697 122.3201 154.1254 560773.3544 6.9972 6.9829 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 830000 PRESSURE: 831000 -235.436 -83.3068 38.9529 -83.305 -135.771 -27.696 38.9519 -27.6959 -116.658 GPRESSURE: 831000 -189.17 -60.6701 19.1456 -62.9335 -89.4578 11.9021 41.3936 -54.9516 -110.634 PRESSAVG: 831000 3.36946 -6.4783 -0.0170768 -6.4783 -21.0986 -10.2769 -0.0170793 -10.2769 16.7049 GPRESSAVG: 831000 3.22719 -6.10681 -0.111506 -6.37134 -21.0091 -10.2343 0.416909 -10.1855 16.8717 TIMING: 831000 CPU: 2162.78, 0.0025849/step Wall: 2162.78, 0.0025849/step, 6.5836 hours remaining, 206.996094 MB of memory in use. ENERGY: 831000 576.3520 1736.8567 1732.5543 101.3813 -212034.9922 18075.5937 0.0000 0.0000 34387.3379 -155424.9163 298.2248 -189812.2542 -155327.7698 299.1970 -162.6215 -129.7539 562967.9460 -0.3414 -0.3034 PRESSURE: 832000 -34.3852 44.1585 -68.3688 44.1598 -361.875 -25.3574 -68.368 -25.3568 -274.25 GPRESSURE: 832000 -11.4496 -81.499 -79.4562 40.8113 -304.378 13.6811 -127.67 7.76881 -259.476 PRESSAVG: 832000 27.8536 -24.0082 -32.0719 -24.0082 -21.7058 15.8275 -32.0719 15.8274 11.3223 GPRESSAVG: 832000 27.9017 -23.9942 -32.2566 -24.074 -21.6853 15.7112 -32.0074 16.1245 11.2667 TIMING: 832000 CPU: 2165.36, 0.00258381/step Wall: 2165.36, 0.00258381/step, 6.58011 hours remaining, 206.996094 MB of memory in use. ENERGY: 832000 622.5087 1796.7621 1719.4506 98.0775 -212270.5617 18108.5082 0.0000 0.0000 34429.0462 -155496.2084 298.5865 -189925.2547 -155405.1160 298.7336 -223.5034 -191.7681 562473.1954 5.8234 5.8277 LDB: ============= START OF LOAD BALANCING ============== 2169.29 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 2169.29 LDB: =============== DONE WITH MIGRATION ================ 2169.29 LDB: ============= START OF LOAD BALANCING ============== 2169.55 LDB: Largest compute 5841 load 0.025252 is 21.1% of average load 0.119615 LDB: Average compute 0.001331 is 1.1% of average load 0.119615 LDB: TIME 2169.55 LOAD: AVG 0.119615 MAX 0.164539 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.594 MB LDB: TIME 2169.55 LOAD: AVG 0.119615 MAX 0.164539 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.797 MB LDB: TIME 2169.55 LOAD: AVG 0.119615 MAX 0.164539 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.797 MB LDB: ============== END OF LOAD BALANCING =============== 2169.56 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2169.56 PRESSURE: 833000 -24.3382 -157.012 42.3072 -157.014 -162.387 56.9504 42.307 56.9507 -55.1441 GPRESSURE: 833000 36.5589 -235.028 29.3634 -37.8621 -161.298 109.436 65.0978 13.5026 -6.31882 PRESSAVG: 833000 -9.52715 -18.2721 0.263834 -18.2721 15.9163 -17.213 0.263869 -17.213 -4.18643 GPRESSAVG: 833000 -9.39748 -18.183 0.235843 -18.1809 16.0273 -17.0587 0.208451 -17.0236 -4.47714 TIMING: 833000 CPU: 2167.96, 0.00259974/step Wall: 2167.96, 0.00259974/step, 6.61995 hours remaining, 206.808594 MB of memory in use. ENERGY: 833000 599.1548 1765.6842 1742.1139 111.0735 -212377.5524 18066.8353 0.0000 0.0000 34479.9558 -155612.7349 299.0281 -190092.6906 -155520.2066 298.5650 -80.6231 -43.6859 561379.1074 0.7342 0.7175 PRESSURE: 834000 189.145 -155.656 -135.073 -155.657 -135.681 86.1389 -135.073 86.1396 3.2348 GPRESSURE: 834000 219.953 -199.742 -124.926 -58.072 -71.4282 66.4411 -141.763 90.7334 8.92183 PRESSAVG: 834000 3.60739 -22.8086 -15.4173 -22.8086 -5.80637 -8.10446 -15.4173 -8.1045 2.40398 GPRESSAVG: 834000 3.54327 -22.7899 -14.7913 -22.8444 -5.9546 -8.68812 -15.9902 -8.3236 2.67694 TIMING: 834000 CPU: 2170.55, 0.00258374/step Wall: 2170.55, 0.00258374/step, 6.57848 hours remaining, 207.121094 MB of memory in use. ENERGY: 834000 602.3598 1800.4331 1714.4858 93.2485 -212504.6292 18444.4244 0.0000 0.0000 34480.6062 -155369.0716 299.0337 -189849.6778 -155273.6438 298.9004 18.8993 52.4821 561755.8780 0.0683 0.0885 PRESSURE: 835000 12.8741 -135.336 43.9749 -135.337 -94.0359 -125.178 43.9756 -125.179 -53.6269 GPRESSURE: 835000 -7.39478 -107.855 71.5162 -73.9852 -36.4318 -135.778 26.6796 -137.379 6.58707 PRESSAVG: 835000 -8.53937 -2.60093 -22.0686 -2.60097 28.9378 -3.7675 -22.0686 -3.76748 -12.4631 GPRESSAVG: 835000 -8.60019 -3.09663 -22.2239 -1.69402 28.9345 -2.66779 -21.7435 -4.17521 -12.6066 TIMING: 835000 CPU: 2173.13, 0.00258796/step Wall: 2173.13, 0.00258796/step, 6.58851 hours remaining, 207.121094 MB of memory in use. ENERGY: 835000 594.4591 1830.3508 1739.7158 97.5217 -212199.8833 18158.5172 0.0000 0.0000 34419.3901 -155359.9286 298.5028 -189779.3187 -155270.1336 299.0776 -44.9296 -12.4132 560789.0743 2.6451 2.5759 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 835000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 835000 WRITING COORDINATES TO RESTART FILE AT STEP 835000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 835000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 836000 -120.762 -12.3956 -38.0084 -12.3933 32.7505 62.9512 -38.0085 62.9499 -58.4786 GPRESSURE: 836000 -89.4431 -39.5702 -10.3088 -13.2959 65.3179 123.622 -41.2392 23.6064 -34.1387 PRESSAVG: 836000 -1.66755 -0.511258 -11.2371 -0.511235 -4.50614 40.984 -11.2371 40.984 -3.85342 GPRESSAVG: 836000 -1.67547 -0.225033 -11.8351 -1.18239 -4.43815 40.2947 -11.2778 41.2668 -4.00606 TIMING: 836000 CPU: 2175.82, 0.00268933/step Wall: 2175.82, 0.00268933/step, 6.84583 hours remaining, 207.246094 MB of memory in use. ENERGY: 836000 595.9639 1779.8299 1721.4569 115.5188 -212483.7915 18320.8610 0.0000 0.0000 34519.8454 -155430.3155 299.3740 -189950.1609 -155335.1344 299.4307 -48.8302 -19.4213 562189.8509 -3.3424 -3.3732 LDB: ============= START OF LOAD BALANCING ============== 2179.75 LDB: ============== END OF LOAD BALANCING =============== 2179.75 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2179.75 LDB: ============= START OF LOAD BALANCING ============== 2180.01 LDB: Largest compute 5841 load 0.024865 is 20.8% of average load 0.119597 LDB: Average compute 0.001333 is 1.1% of average load 0.119597 LDB: TIME 2180.02 LOAD: AVG 0.119597 MAX 0.165083 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.035 MB LDB: TIME 2180.02 LOAD: AVG 0.119597 MAX 0.165083 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.105 MB LDB: TIME 2180.02 LOAD: AVG 0.119597 MAX 0.165083 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.105 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2180.02 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2180.02 PRESSURE: 837000 9.42124 -174.056 -136.854 -174.058 -187.196 -34.2175 -136.856 -34.2165 22.1023 GPRESSURE: 837000 39.9177 -177.783 -5.12737 -130.203 -160.396 13.515 -140.978 -3.78993 64.6335 PRESSAVG: 837000 -1.7474 17.847 7.7241 17.847 -25.6144 14.2006 7.72411 14.2005 31.0559 GPRESSAVG: 837000 -1.63739 18.0136 8.00575 17.7413 -25.4331 14.2018 7.54234 14.2157 30.8802 TIMING: 837000 CPU: 2178.42, 0.00260155/step Wall: 2178.42, 0.00260155/step, 6.62166 hours remaining, 204.753906 MB of memory in use. ENERGY: 837000 568.2709 1743.4431 1697.8601 87.5918 -212036.5758 18030.5991 0.0000 0.0000 34421.2381 -155487.5728 298.5188 -189908.8109 -155386.9216 299.0526 -51.8907 -18.6149 562187.3658 1.2313 1.2699 PRESSURE: 838000 78.432 10.6841 87.6648 10.6834 69.694 -64.3101 87.6647 -64.3093 212.332 GPRESSURE: 838000 117.369 8.989 105.037 -27.7935 91.9504 -182.932 49.8188 -44.14 252.211 PRESSAVG: 838000 1.28109 -2.06341 -22.6007 -2.06339 11.8117 3.90891 -22.6006 3.90889 -3.22199 GPRESSAVG: 838000 1.02457 -2.62402 -22.7592 -1.79752 11.9829 3.81407 -22.4583 4.10515 -3.14678 TIMING: 838000 CPU: 2181.01, 0.00258495/step Wall: 2181.01, 0.00258495/step, 6.57869 hours remaining, 204.753906 MB of memory in use. ENERGY: 838000 575.8640 1779.7245 1687.0364 96.5854 -212709.2783 18456.2052 0.0000 0.0000 34773.5054 -155340.3575 301.5739 -190113.8629 -155247.2803 298.7174 120.1526 153.8432 562294.1341 3.2903 3.2869 PRESSURE: 839000 -170.585 -138.454 3.73426 -138.454 224.096 -25.8905 3.73388 -25.8918 145.05 GPRESSURE: 839000 -108.191 -57.3961 87.4918 -114.009 228.118 17.6827 8.2048 -41.7371 175.735 PRESSAVG: 839000 36.0795 -5.18254 -19.5501 -5.18246 -41.7885 -18.7258 -19.5501 -18.7258 3.3445 GPRESSAVG: 839000 35.9671 -4.67611 -19.4419 -5.31087 -41.9284 -18.6846 -20.0656 -18.7939 3.48099 TIMING: 839000 CPU: 2183.6, 0.00258958/step Wall: 2183.6, 0.00258958/step, 6.58977 hours remaining, 204.957031 MB of memory in use. ENERGY: 839000 629.4846 1782.9678 1724.9915 99.4615 -212435.5962 18378.2137 0.0000 0.0000 34733.5864 -155086.8906 301.2277 -189820.4770 -154992.2503 299.3365 66.1872 98.5542 562591.4043 -0.7881 -0.8268 PRESSURE: 840000 -87.566 176.727 195.036 176.726 -246.383 -98.6999 195.037 -98.7011 -196.315 GPRESSURE: 840000 -81.5123 146.476 188.837 160.874 -164.975 -109.69 168.542 -117.897 -180.244 PRESSAVG: 840000 6.86753 -1.95952 -6.17166 -1.95954 -25.9615 12.3989 -6.1717 12.3988 31.5398 GPRESSAVG: 840000 6.73592 -1.98833 -6.54229 -2.27339 -25.7244 12.383 -6.04192 12.2511 31.5734 TIMING: 840000 CPU: 2186.19, 0.00258905/step Wall: 2186.19, 0.00258905/step, 6.58768 hours remaining, 204.957031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 840000 633.2134 1772.1119 1708.9097 85.0428 -211849.2542 17983.0925 0.0000 0.0000 34478.9795 -155187.9044 299.0196 -189666.8838 -155092.4135 299.7539 -176.7546 -142.2439 562868.1446 4.1486 4.1950 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 840000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 840000 WRITING COORDINATES TO RESTART FILE AT STEP 840000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 840000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 2190.15 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 2190.15 LDB: =============== DONE WITH MIGRATION ================ 2190.15 LDB: ============= START OF LOAD BALANCING ============== 2190.41 LDB: Largest compute 5841 load 0.025187 is 21.1% of average load 0.119595 LDB: Average compute 0.001337 is 1.1% of average load 0.119595 LDB: TIME 2190.42 LOAD: AVG 0.119595 MAX 0.163711 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.496 MB LDB: TIME 2190.42 LOAD: AVG 0.119595 MAX 0.163711 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.676 MB LDB: TIME 2190.42 LOAD: AVG 0.119595 MAX 0.163711 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.676 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2190.42 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2190.42 PRESSURE: 841000 -146.16 -62.2017 76.4434 -62.2014 -160.773 10.9688 76.4429 10.9674 -28.4722 GPRESSURE: 841000 -104.503 3.84059 99.362 -57.3368 -135.309 26.6369 57.4196 -3.27144 -3.06958 PRESSAVG: 841000 0.330775 8.9111 -6.27254 8.91108 -21.0453 3.47712 -6.27258 3.47713 13.6989 GPRESSAVG: 841000 0.185656 8.738 -6.22598 8.94806 -21.0617 3.52919 -6.06568 3.62 13.6868 TIMING: 841000 CPU: 2188.82, 0.00263396/step Wall: 2188.82, 0.00263396/step, 6.70122 hours remaining, 205.246094 MB of memory in use. ENERGY: 841000 596.8877 1814.2918 1721.9899 93.3309 -211842.4798 17937.6011 0.0000 0.0000 34501.4049 -155176.9735 299.2141 -189678.3784 -155082.4385 299.6935 -111.8018 -80.9607 560278.1566 -2.3386 -2.3964 PRESSURE: 842000 205.137 -120.942 -15.6039 -120.943 109.57 19.0698 -15.604 19.0693 -132.846 GPRESSURE: 842000 225.746 -135.749 49.0755 -144.946 145.382 -42.2928 -85.9627 79.3758 -94.6399 PRESSAVG: 842000 35.2116 29.2454 -11.8196 29.2454 -1.37401 -16.595 -11.8196 -16.5951 -10.6569 GPRESSAVG: 842000 35.4504 29.3424 -11.258 29.2333 -1.54158 -16.7496 -12.2305 -16.4001 -10.5416 TIMING: 842000 CPU: 2191.41, 0.00258936/step Wall: 2191.41, 0.00258936/step, 6.58704 hours remaining, 205.246094 MB of memory in use. ENERGY: 842000 585.5594 1777.2226 1710.2169 91.4355 -211863.2811 18161.2315 0.0000 0.0000 34504.2055 -155033.4097 299.2384 -189537.6152 -154940.7604 299.8764 60.6203 92.1626 560348.4369 7.7269 7.7891 PRESSURE: 843000 200.741 64.1 -124.632 64.0994 81.2974 -112.538 -124.634 -112.54 13.7509 GPRESSURE: 843000 232.259 49.2074 -145.718 62.9729 124.288 -118.438 -87.9811 -115.146 40.4381 PRESSAVG: 843000 17.1826 25.6703 -1.19914 25.6703 17.5248 4.57815 -1.19915 4.57815 -21.3882 GPRESSAVG: 843000 17.3502 25.8593 -1.76769 25.4661 17.6475 4.80653 -0.931607 4.49486 -21.5023 TIMING: 843000 CPU: 2194, 0.00258616/step Wall: 2194, 0.00258617/step, 6.5782 hours remaining, 205.246094 MB of memory in use. ENERGY: 843000 616.6817 1793.6113 1712.7580 89.7328 -212464.9747 18288.9121 0.0000 0.0000 34554.1707 -155409.1082 299.6717 -189963.2788 -155307.9820 299.3201 98.5963 132.3283 561425.8648 4.4397 4.4985 PRESSURE: 844000 -303.577 -130.596 -35.5162 -130.596 -197.716 14.4764 -35.5165 14.477 -40.8222 GPRESSURE: 844000 -239.729 -64.0542 -46.2907 -108.859 -205.884 85.6568 19.9686 -45.7808 0.0239812 PRESSAVG: 844000 -4.50776 14.8811 -9.82 14.8811 4.75414 20.2099 -9.82002 20.2099 -4.46992 GPRESSAVG: 844000 -4.80916 14.2756 -8.71599 15.461 4.7986 19.8704 -10.6111 20.8396 -4.20217 TIMING: 844000 CPU: 2196.59, 0.00258879/step Wall: 2196.59, 0.00258879/step, 6.58416 hours remaining, 205.246094 MB of memory in use. ENERGY: 844000 592.5282 1807.2716 1719.5510 100.3881 -212058.5290 17919.7195 0.0000 0.0000 34538.9977 -155380.0729 299.5401 -189919.0705 -155288.7549 299.1317 -180.7048 -148.5296 561703.8157 -1.4078 -1.4042 LDB: ============= START OF LOAD BALANCING ============== 2200.52 LDB: ============== END OF LOAD BALANCING =============== 2200.52 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2200.52 LDB: ============= START OF LOAD BALANCING ============== 2200.78 LDB: Largest compute 5841 load 0.025827 is 21.6% of average load 0.119545 LDB: Average compute 0.001334 is 1.1% of average load 0.119545 LDB: TIME 2200.79 LOAD: AVG 0.119545 MAX 0.163777 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.605 MB LDB: TIME 2200.79 LOAD: AVG 0.119545 MAX 0.163777 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.625 MB LDB: TIME 2200.79 LOAD: AVG 0.119545 MAX 0.163777 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.625 MB LDB: ============== END OF LOAD BALANCING =============== 2200.79 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2200.79 PRESSURE: 845000 -217.945 36.6638 140.443 36.6639 298.743 -23.791 140.443 -23.7895 85.3963 GPRESSURE: 845000 -189.381 119.656 76.9606 -32.296 345.872 -110.758 155.287 39.0535 107.627 PRESSAVG: 845000 -16.4586 -10.6698 1.86513 -10.6697 11.326 -17.53 1.86512 -17.53 -4.42958 GPRESSAVG: 845000 -16.2181 -10.579 1.22245 -11.199 11.1352 -17.1991 2.88818 -17.8174 -4.35404 TIMING: 845000 CPU: 2199.19, 0.00260454/step Wall: 2199.19, 0.00260454/step, 6.62348 hours remaining, 206.328125 MB of memory in use. ENERGY: 845000 576.5905 1774.6328 1701.0813 98.5958 -211976.3819 18256.0668 0.0000 0.0000 34503.2652 -155066.1495 299.2302 -189569.4147 -154976.2611 299.8287 55.3983 88.0394 563488.8622 -3.1874 -3.1456 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 845000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 845000 WRITING COORDINATES TO RESTART FILE AT STEP 845000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 845000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 846000 -354.801 -25.5718 89.704 -25.5706 -2.92984 -178.276 89.705 -178.276 -11.7766 GPRESSURE: 846000 -269.94 46.7494 -2.92352 -60.7963 49.1099 -145.882 90.1493 -161.356 -37.8916 PRESSAVG: 846000 -16.3185 10.5245 6.50729 10.5245 17.2458 -20.8339 6.5073 -20.834 4.19313 GPRESSAVG: 846000 -16.3228 10.8213 6.77953 10.4279 17.3212 -20.9157 6.13054 -20.8108 3.94233 TIMING: 846000 CPU: 2201.78, 0.00258987/step Wall: 2201.78, 0.00258987/step, 6.58547 hours remaining, 206.554688 MB of memory in use. ENERGY: 846000 572.9795 1790.1575 1708.6999 104.9723 -212224.8811 18124.0536 0.0000 0.0000 34480.2233 -155443.7950 299.0304 -189924.0183 -155348.5277 299.3189 -123.1690 -86.2407 562422.8401 1.7068 1.6469 PRESSURE: 847000 18.5496 55.989 -166.594 55.9888 203.79 -142.803 -166.594 -142.804 -378.747 GPRESSURE: 847000 59.4833 26.8605 -121.166 12.2628 226.205 -92.4314 -159.41 -144.258 -327.061 PRESSAVG: 847000 -1.48972 14.3069 -8.59801 14.3069 6.98024 -9.51337 -8.59802 -9.51335 3.33249 GPRESSAVG: 847000 -1.68055 13.7415 -8.33579 14.3872 7.0285 -9.51781 -8.50808 -9.70671 3.52698 TIMING: 847000 CPU: 2204.36, 0.00258146/step Wall: 2204.36, 0.00258146/step, 6.56337 hours remaining, 206.554688 MB of memory in use. ENERGY: 847000 624.4755 1814.3202 1690.3322 96.8627 -212466.5467 18239.3746 0.0000 0.0000 34448.1859 -155552.9957 298.7525 -190001.1816 -155463.8911 299.2249 -52.1358 -13.7909 561251.0175 2.9410 2.9583 PRESSURE: 848000 187.303 135.197 32.5733 135.197 71.3013 -87.7251 32.5745 -87.725 54.6426 GPRESSURE: 848000 169.531 72.5692 73.2955 176.146 107.833 -163.566 15.0114 -49.6836 137.499 PRESSAVG: 848000 42.4182 5.07243 -8.08466 5.07239 -9.50565 -25.3631 -8.08465 -25.3631 -38.9856 GPRESSAVG: 848000 42.7245 4.92506 -8.36812 5.17519 -9.66853 -25.7036 -8.03674 -25.5624 -39.0555 TIMING: 848000 CPU: 2206.95, 0.00258394/step Wall: 2206.95, 0.00258394/step, 6.56894 hours remaining, 206.566406 MB of memory in use. ENERGY: 848000 585.7046 1770.4481 1699.2378 97.3902 -212662.5453 18542.2508 0.0000 0.0000 34679.4470 -155288.0668 300.7581 -189967.5138 -155190.0716 299.0456 104.4158 138.2877 562433.1201 -2.0244 -1.9998 LDB: ============= START OF LOAD BALANCING ============== 2210.88 LDB: ============== END OF LOAD BALANCING =============== 2210.88 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2210.88 LDB: ============= START OF LOAD BALANCING ============== 2211.14 LDB: Largest compute 5841 load 0.022549 is 18.8% of average load 0.119657 LDB: Average compute 0.001336 is 1.1% of average load 0.119657 LDB: TIME 2211.14 LOAD: AVG 0.119657 MAX 0.165545 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.668 MB LDB: TIME 2211.14 LOAD: AVG 0.119657 MAX 0.165545 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.672 MB LDB: TIME 2211.14 LOAD: AVG 0.119657 MAX 0.165545 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.672 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2211.14 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2211.15 PRESSURE: 849000 -84.4803 56.2866 151.804 56.2867 99.7239 -11.8252 151.804 -11.826 51.9821 GPRESSURE: 849000 -106.081 25.5209 177.683 73.4179 142.313 43.4021 143.118 -11.8726 130.624 PRESSAVG: 849000 27.4669 -18.3141 2.66695 -18.3142 -33.2269 -12.3517 2.66696 -12.3517 7.93654 GPRESSAVG: 849000 27.3627 -17.895 2.60489 -18.5265 -32.8082 -11.9217 2.78895 -12.5237 7.75944 TIMING: 849000 CPU: 2209.54, 0.00259799/step Wall: 2209.54, 0.00259799/step, 6.60395 hours remaining, 205.738281 MB of memory in use. ENERGY: 849000 576.9917 1764.5365 1749.1912 115.4489 -212508.4252 18418.3006 0.0000 0.0000 34705.2481 -155178.7082 300.9819 -189883.9563 -155080.2186 299.4393 22.4086 55.6191 561696.5876 0.7255 0.7713 PRESSURE: 850000 288.172 -60.2456 21.6932 -60.2467 -26.0838 -64.2811 21.6941 -64.28 92.2413 GPRESSURE: 850000 303.938 -47.9115 70.6326 -48.5795 20.3163 -78.8517 -42.6451 -134.184 122.072 PRESSAVG: 850000 5.56997 2.94039 -7.88406 2.94038 7.72044 -2.11311 -7.88405 -2.11312 -7.97223 GPRESSAVG: 850000 5.64623 2.50322 -7.63158 3.17446 7.58345 -2.16518 -8.30551 -1.78126 -7.677 TIMING: 850000 CPU: 2212.13, 0.00258414/step Wall: 2212.13, 0.00258414/step, 6.56802 hours remaining, 205.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 850000 603.2371 1737.0594 1712.7859 103.4598 -212189.0383 18363.6590 0.0000 0.0000 34629.9394 -155038.8977 300.3288 -189668.8371 -154943.6097 299.8339 118.1097 148.7756 561630.7726 1.7727 1.8509 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 850000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 850000 WRITING COORDINATES TO RESTART FILE AT STEP 850000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 850000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 851000 -350.111 -85.7911 50.5339 -85.7902 18.9174 12.1691 50.5358 12.1679 23.0235 GPRESSURE: 851000 -330.066 -139.793 -12.5127 -32.7505 72.2416 -68.3623 45.2018 74.9091 46.2537 PRESSAVG: 851000 4.28094 -18.136 7.1108 -18.1359 14.7197 -25.2238 7.11081 -25.2238 -21.9142 GPRESSAVG: 851000 4.25135 -18.0819 6.70319 -18.3376 14.7561 -25.1437 7.26689 -25.3675 -21.8009 TIMING: 851000 CPU: 2214.79, 0.00266492/step Wall: 2214.79, 0.00266492/step, 6.7726 hours remaining, 205.808594 MB of memory in use. ENERGY: 851000 598.2318 1786.3865 1709.6707 106.7872 -212291.1088 18289.4934 0.0000 0.0000 34635.0224 -155165.5168 300.3729 -189800.5392 -155073.8495 300.0531 -102.7233 -70.5236 563475.2845 -0.9712 -0.9312 PRESSURE: 852000 -22.6157 52.5751 -74.3104 52.5751 -47.2458 -53.9551 -74.3107 -53.9547 -104.809 GPRESSURE: 852000 4.66568 6.28737 -94.5765 43.5703 -31.3991 -68.3196 17.1104 -27.7522 -49.7117 PRESSAVG: 852000 -8.06078 9.23208 3.10272 9.23214 33.2371 7.86278 3.10268 7.8628 -6.21419 GPRESSAVG: 852000 -8.23022 9.47837 3.489 9.28625 33.4708 7.59989 3.02231 7.79081 -6.35802 TIMING: 852000 CPU: 2217.37, 0.00258024/step Wall: 2217.37, 0.00258024/step, 6.55667 hours remaining, 205.808594 MB of memory in use. ENERGY: 852000 609.1419 1818.4186 1709.5510 108.0737 -212328.4583 18193.9487 0.0000 0.0000 34498.2399 -155391.0844 299.1866 -189889.3243 -155300.2596 299.2803 -58.2236 -25.4817 560866.4392 6.3207 6.2942 LDB: ============= START OF LOAD BALANCING ============== 2221.3 LDB: ============== END OF LOAD BALANCING =============== 2221.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2221.3 LDB: ============= START OF LOAD BALANCING ============== 2221.56 LDB: Largest compute 5841 load 0.023885 is 20.0% of average load 0.119577 LDB: Average compute 0.001333 is 1.1% of average load 0.119577 LDB: TIME 2221.56 LOAD: AVG 0.119577 MAX 0.164427 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.57 MB LDB: TIME 2221.56 LOAD: AVG 0.119577 MAX 0.164427 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.648 MB LDB: TIME 2221.56 LOAD: AVG 0.119577 MAX 0.164427 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.648 MB LDB: ============== END OF LOAD BALANCING =============== 2221.57 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2221.57 PRESSURE: 853000 -248.414 -47.5983 141.222 -47.5967 114.098 -16.3354 141.223 -16.3353 -147.222 GPRESSURE: 853000 -227.488 -116.674 232.655 -23.3371 165.094 -26.5882 118.712 2.26639 -125.604 PRESSAVG: 853000 34.4218 31.3695 12.0876 31.3695 -37.7263 5.98804 12.0877 5.98803 21.9497 GPRESSAVG: 853000 34.4972 31.6047 12.0118 31.7172 -38.0215 5.47834 11.8892 6.22774 21.8148 TIMING: 853000 CPU: 2219.96, 0.00259165/step Wall: 2219.96, 0.00259165/step, 6.58496 hours remaining, 205.101562 MB of memory in use. ENERGY: 853000 642.4155 1816.1748 1723.7013 112.5273 -212651.5815 18343.8754 0.0000 0.0000 34527.8288 -155485.0584 299.4432 -190012.8873 -155389.7575 299.0907 -93.8459 -62.6664 562400.4130 6.2151 6.0968 PRESSURE: 854000 -132.174 -25.4545 159.35 -25.4523 129.827 164.282 159.35 164.281 25.2533 GPRESSURE: 854000 -131.72 -40.3342 159.712 -32.4905 188.63 212.336 194.044 59.249 58.6742 PRESSAVG: 854000 -19.17 10.7487 2.16524 10.7487 22.8343 28.8786 2.16527 28.8786 -0.291169 GPRESSAVG: 854000 -19.6932 10.4909 1.963 10.5993 22.9054 29.2181 2.75493 28.2428 -0.133714 TIMING: 854000 CPU: 2222.54, 0.00257787/step Wall: 2222.54, 0.00257787/step, 6.54922 hours remaining, 205.089844 MB of memory in use. ENERGY: 854000 598.9156 1751.6848 1705.2940 104.8799 -212453.5565 18283.2822 0.0000 0.0000 34401.4694 -155608.0306 298.3474 -190009.5000 -155518.5307 299.1052 7.6357 38.5282 561535.3595 1.1244 1.0262 PRESSURE: 855000 -105.848 87.169 57.0344 87.1684 -133.278 15.2656 57.0351 15.2661 126.966 GPRESSURE: 855000 -8.82763 65.4792 56.5656 159.308 -123.067 10.702 45.6538 18.0112 113.497 PRESSAVG: 855000 -15.084 5.83145 3.01392 5.83143 0.600872 -9.64182 3.01393 -9.64181 11.5898 GPRESSAVG: 855000 -14.8141 6.01651 2.89012 6.09406 0.557085 -9.95138 2.84058 -9.13808 11.4427 TIMING: 855000 CPU: 2225.12, 0.00258054/step Wall: 2225.12, 0.00258054/step, 6.5553 hours remaining, 205.089844 MB of memory in use. ENERGY: 855000 625.2383 1821.2652 1718.9624 107.0124 -212372.1425 18255.5764 0.0000 0.0000 34659.4979 -155184.5899 300.5851 -189844.0878 -155092.8992 298.8587 -37.3867 -6.1328 562296.2368 -0.9644 -0.9381 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 855000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 855000 WRITING COORDINATES TO RESTART FILE AT STEP 855000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 855000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 856000 7.80774 96.5201 175.345 96.5208 -106.588 -84.5834 175.345 -84.5825 -208.941 GPRESSURE: 856000 54.9151 129.427 138.676 68.1972 -17.9452 -48.6411 211.749 -132.895 -238.656 PRESSAVG: 856000 3.35361 39.8186 15.4817 39.8186 -1.50084 -42.6461 15.4817 -42.6461 4.93906 GPRESSAVG: 856000 3.70797 39.8669 15.8473 39.4489 -1.48962 -42.526 15.1202 -42.7542 4.80243 TIMING: 856000 CPU: 2227.72, 0.00259331/step Wall: 2227.72, 0.00259331/step, 6.587 hours remaining, 205.101562 MB of memory in use. ENERGY: 856000 606.7053 1751.3879 1726.4896 97.2633 -211988.6058 18099.8208 0.0000 0.0000 34402.2341 -155304.7048 298.3540 -189706.9389 -155213.3134 299.3279 -102.5736 -67.2287 561238.6692 2.2639 2.3403 LDB: ============= START OF LOAD BALANCING ============== 2231.64 LDB: ============== END OF LOAD BALANCING =============== 2231.64 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2231.65 LDB: ============= START OF LOAD BALANCING ============== 2231.9 LDB: Largest compute 5841 load 0.023615 is 19.7% of average load 0.119579 LDB: Average compute 0.001342 is 1.1% of average load 0.119579 LDB: TIME 2231.91 LOAD: AVG 0.119579 MAX 0.16307 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.992 MB LDB: TIME 2231.91 LOAD: AVG 0.119579 MAX 0.16307 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.195 MB LDB: TIME 2231.91 LOAD: AVG 0.119579 MAX 0.16307 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.195 MB LDB: ============== END OF LOAD BALANCING =============== 2231.91 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2231.91 PRESSURE: 857000 -159.238 -7.03427 82.5694 -7.03299 -231.614 110.48 82.5698 110.478 -78.6668 GPRESSURE: 857000 -94.8972 -13.8022 110.828 -50.3794 -203.027 110.049 80.5712 49.8973 -69.8226 PRESSAVG: 857000 21.9958 12.3683 10.1429 12.3683 -34.9875 0.155954 10.1429 0.155964 17.808 GPRESSAVG: 857000 21.9887 12.357 9.99288 12.7689 -35.3601 -0.078773 10.269 0.272606 18.1138 TIMING: 857000 CPU: 2230.31, 0.00259179/step Wall: 2230.31, 0.00259179/step, 6.58242 hours remaining, 206.445312 MB of memory in use. ENERGY: 857000 641.8028 1764.3422 1725.7818 108.0376 -212159.7323 18059.9300 0.0000 0.0000 34684.7507 -155175.0873 300.8041 -189859.8380 -155083.4279 298.9518 -156.5061 -122.5822 560275.8893 1.6054 1.5808 PRESSURE: 858000 -84.8868 -117.975 138.462 -117.975 -102.5 47.8127 138.462 47.8136 -159.334 GPRESSURE: 858000 -90.087 -18.649 137.213 -157.959 -28.4097 55.3162 35.4091 106.417 -118.079 PRESSAVG: 858000 -21.4123 20.7819 -8.7185 20.7819 13.9829 8.20159 -8.71852 8.20154 11.9011 GPRESSAVG: 858000 -21.4948 20.4855 -8.99221 20.6011 14.3264 8.56663 -8.71151 7.94435 11.6438 TIMING: 858000 CPU: 2232.88, 0.00257472/step Wall: 2232.88, 0.00257472/step, 6.53835 hours remaining, 206.445312 MB of memory in use. ENERGY: 858000 622.3287 1788.8618 1713.1266 103.1106 -212306.2153 18276.9369 0.0000 0.0000 34455.1405 -155346.7102 298.8128 -189801.8506 -155258.4291 299.4028 -115.5737 -78.8587 563191.0126 1.4906 1.4918 PRESSURE: 859000 120.964 -49.2625 -196.667 -49.2623 -42.1079 -29.9597 -196.667 -29.9581 185.455 GPRESSURE: 859000 173.859 -42.316 -117.8 -59.2062 -16.6417 23.0144 -223.089 -62.2424 211.57 PRESSAVG: 859000 4.35612 12.18 20.7559 12.1801 41.2523 -17.8443 20.7559 -17.8443 -42.2967 GPRESSAVG: 859000 4.56985 12.5194 21.2674 12.2143 41.1739 -18.1029 21.2984 -18.0752 -42.3412 TIMING: 859000 CPU: 2235.46, 0.00257257/step Wall: 2235.46, 0.00257257/step, 6.53218 hours remaining, 206.445312 MB of memory in use. ENERGY: 859000 590.7491 1822.5278 1731.0304 96.3379 -212427.3503 18526.3550 0.0000 0.0000 34381.8254 -155278.5246 298.1770 -189660.3500 -155179.0114 299.5243 88.1038 122.9291 563020.0013 1.1039 1.1342 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 860000 WRITING COORDINATES TO RESTART FILE AT STEP 860000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 860000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 860000 131.378 83.8485 147.211 83.8485 -157.161 68.6242 147.21 68.6252 100.952 GPRESSURE: 860000 124 64.5356 164.002 106.63 -74.7464 -26.9921 108.646 41.482 135.912 PRESSAVG: 860000 -1.32155 -3.00688 -31.7752 -3.00689 7.37277 14.3926 -31.7752 14.3926 -8.54291 GPRESSAVG: 860000 -1.46781 -3.23961 -32.0507 -2.75897 7.55583 14.6643 -32.52 14.2503 -8.37978 TIMING: 860000 CPU: 2238.06, 0.00260028/step Wall: 2238.06, 0.00260028/step, 6.60182 hours remaining, 206.570312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 860000 642.6537 1743.2990 1726.4044 100.4179 -212159.4426 18220.1963 0.0000 0.0000 34573.3114 -155153.1599 299.8377 -189726.4713 -155058.4696 299.3479 25.0565 61.7219 562185.4568 -0.8306 -0.7639 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 860000 LDB: ============= START OF LOAD BALANCING ============== 2241.98 LDB: ============== END OF LOAD BALANCING =============== 2241.98 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2241.99 LDB: ============= START OF LOAD BALANCING ============== 2242.24 LDB: Largest compute 5841 load 0.021982 is 18.4% of average load 0.119687 LDB: Average compute 0.001341 is 1.1% of average load 0.119687 LDB: TIME 2242.25 LOAD: AVG 0.119687 MAX 0.162787 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.621 MB LDB: TIME 2242.25 LOAD: AVG 0.119687 MAX 0.162787 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.867 MB LDB: TIME 2242.25 LOAD: AVG 0.119687 MAX 0.162787 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.867 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2242.25 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2242.26 PRESSURE: 861000 76.2521 -10.8005 144.941 -10.8015 -46.5424 -85.1347 144.941 -85.1365 166.024 GPRESSURE: 861000 90.79 -65.249 117.255 61.6512 -43.262 -174.964 93.1664 -2.01025 243.297 PRESSAVG: 861000 26.8527 54.8034 35.9638 54.8034 -12.8985 -9.53893 35.9639 -9.53893 -11.9205 GPRESSAVG: 861000 27.0307 54.863 36.1337 54.8023 -12.9789 -9.83032 36.1274 -9.09453 -12.1008 TIMING: 861000 CPU: 2240.65, 0.00259041/step Wall: 2240.65, 0.00259041/step, 6.57605 hours remaining, 204.718750 MB of memory in use. ENERGY: 861000 604.6020 1831.8816 1738.1653 86.5010 -212155.6663 18379.2241 0.0000 0.0000 34409.1997 -155106.0925 298.4144 -189515.2922 -155024.3110 299.6145 65.2445 96.9417 561413.5417 0.6779 0.6503 PRESSURE: 862000 -171.007 79.9035 38.6944 79.9033 14.0495 161.05 38.694 161.051 37.995 GPRESSURE: 862000 -140.92 71.5059 65.1255 46.3056 47.0931 113.735 25.9052 144.76 82.7948 PRESSAVG: 862000 46.5764 51.4371 -15.3704 51.4371 -41.1856 -5.93585 -15.3704 -5.93585 2.30164 GPRESSAVG: 862000 46.5536 51.3381 -15.1979 51.6071 -41.3672 -5.68237 -15.5939 -6.48815 2.61795 TIMING: 862000 CPU: 2243.22, 0.00257615/step Wall: 2243.22, 0.00257615/step, 6.53912 hours remaining, 204.718750 MB of memory in use. ENERGY: 862000 621.0684 1777.7315 1734.8769 100.5356 -212270.3119 18241.9669 0.0000 0.0000 34704.1563 -155089.9763 300.9724 -189794.1325 -154997.6243 300.3260 -39.6543 -3.6773 561248.8912 2.5641 2.6014 PRESSURE: 863000 -33.2599 -47.6155 41.4062 -47.6154 -84.0155 75.5741 41.4063 75.5744 -20.2585 GPRESSURE: 863000 -38.6531 -44.5595 0.936647 -105.737 -88.7761 96.3385 74.3694 147.348 78.5799 PRESSAVG: 863000 -26.8634 13.8816 1.81461 13.8816 36.079 -0.924303 1.8146 -0.924301 17.4696 GPRESSAVG: 863000 -27.0475 13.9259 0.814892 13.5471 36.0018 -1.2086 2.29545 -0.828736 17.3867 TIMING: 863000 CPU: 2245.8, 0.00257782/step Wall: 2245.8, 0.00257782/step, 6.54265 hours remaining, 204.718750 MB of memory in use. ENERGY: 863000 572.8061 1834.1727 1711.5652 104.0698 -212237.5637 18127.5935 0.0000 0.0000 34492.4682 -155394.8882 299.1366 -189887.3564 -155297.9786 299.8273 -45.8447 -16.2831 560743.9185 8.8951 8.7803 PRESSURE: 864000 -67.7119 -22.602 15.8278 -22.6029 -106.847 113.266 15.8284 113.266 -12.242 GPRESSURE: 864000 -29.3215 -1.40606 52.779 15.9866 -125.336 96.2262 50.0897 139.161 55.666 PRESSAVG: 864000 -34.1736 14.3363 32.9012 14.3363 29.903 0.525798 32.9011 0.525784 26.2404 GPRESSAVG: 864000 -34.079 14.3109 33.409 13.964 29.7971 0.570015 32.8286 0.838366 26.0265 TIMING: 864000 CPU: 2248.38, 0.00257752/step Wall: 2248.38, 0.00257752/step, 6.54117 hours remaining, 204.718750 MB of memory in use. ENERGY: 864000 598.8971 1819.2535 1682.8449 97.2934 -212334.7715 18167.4586 0.0000 0.0000 34524.1388 -155444.8853 299.4112 -189969.0241 -155352.0563 299.1491 -62.2668 -32.9972 562433.8692 7.3232 7.2482 LDB: ============= START OF LOAD BALANCING ============== 2252.3 LDB: ============== END OF LOAD BALANCING =============== 2252.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2252.31 LDB: ============= START OF LOAD BALANCING ============== 2252.56 LDB: Largest compute 5841 load 0.024256 is 20.3% of average load 0.119594 LDB: Average compute 0.001337 is 1.1% of average load 0.119594 LDB: TIME 2252.57 LOAD: AVG 0.119594 MAX 0.162842 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.055 MB LDB: TIME 2252.57 LOAD: AVG 0.119594 MAX 0.162842 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.164 MB LDB: TIME 2252.57 LOAD: AVG 0.119594 MAX 0.162842 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.164 MB LDB: ============== END OF LOAD BALANCING =============== 2252.57 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2252.58 PRESSURE: 865000 118.181 -55.3916 18.6371 -55.3917 3.82654 32.0519 18.6372 32.0521 -42.4384 GPRESSURE: 865000 171.794 -40.1943 -25.1504 -31.7014 81.6773 27.7454 77.5806 26.0819 -53.4145 PRESSAVG: 865000 0.00958192 -20.361 -5.04718 -20.361 -29.6973 37.8687 -5.04719 37.8687 12.9552 GPRESSAVG: 865000 0.062145 -20.0006 -5.20017 -20.6982 -29.5473 37.9149 -4.88867 38.3355 12.7611 TIMING: 865000 CPU: 2250.97, 0.00259161/step Wall: 2250.97, 0.00259161/step, 6.57622 hours remaining, 206.167969 MB of memory in use. ENERGY: 865000 591.3017 1755.7695 1695.9102 99.1997 -212757.9264 18420.5895 0.0000 0.0000 34481.2427 -155713.9131 299.0392 -190195.1558 -155619.0929 298.6014 26.5230 66.6857 561171.7521 -5.5775 -5.5747 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 865000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 865000 WRITING COORDINATES TO RESTART FILE AT STEP 865000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 865000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 866000 -152.27 178.656 39.5954 178.656 23.2733 -142.18 39.5952 -142.18 37.1525 GPRESSURE: 866000 -96.761 112.825 65.9906 150.417 52.8167 -177.56 -35.5882 -61.5494 59.8187 PRESSAVG: 866000 19.3811 2.00173 9.93921 2.00172 -28.2947 -14.7425 9.93924 -14.7425 20.5023 GPRESSAVG: 866000 19.2793 1.66635 9.9267 2.5707 -28.8387 -14.2266 9.71064 -15.1476 20.9027 TIMING: 866000 CPU: 2253.61, 0.00263559/step Wall: 2253.61, 0.00263559/step, 6.68709 hours remaining, 206.675781 MB of memory in use. ENERGY: 866000 619.3550 1766.2055 1688.8669 92.8640 -212391.5860 18265.3155 0.0000 0.0000 34529.1822 -155429.7969 299.4550 -189958.9791 -155337.6921 299.3804 -30.6149 5.2914 561391.5059 3.8629 3.7811 PRESSURE: 867000 -97.3701 2.94242 -79.1469 2.94257 -162.568 -25.6003 -79.1463 -25.5992 -45.8503 GPRESSURE: 867000 -21.6309 -48.0514 -160.55 47.0504 -126.072 9.3599 -149.011 -30.5345 -50.0831 PRESSAVG: 867000 20.7881 -7.99392 -8.85555 -7.99391 -9.42551 -8.07471 -8.85554 -8.07476 1.88969 GPRESSAVG: 867000 20.5782 -7.75004 -8.47283 -8.76594 -9.10187 -7.94413 -8.72025 -8.44184 1.57551 TIMING: 867000 CPU: 2256.18, 0.00257213/step Wall: 2256.18, 0.00257213/step, 6.52536 hours remaining, 206.675781 MB of memory in use. ENERGY: 867000 609.0401 1753.3532 1704.5788 97.9593 -211824.6600 18041.6815 0.0000 0.0000 34542.0433 -155076.0037 299.5665 -189618.0470 -154978.1275 299.0194 -101.9295 -65.9286 562910.9195 4.4174 4.3506 PRESSURE: 868000 -73.0416 125.121 109.97 125.122 187.392 -53.6835 109.97 -53.6828 -136.543 GPRESSURE: 868000 -16.4697 149.338 28.0373 165.794 232.563 6.53319 82.7721 -90.2301 -140.893 PRESSAVG: 868000 -18.1947 27.7328 13.507 27.7329 -5.891 -27.6199 13.507 -27.6199 10.8336 GPRESSAVG: 868000 -18.218 27.3695 13.13 28.1046 -5.90027 -28.1989 13.7108 -27.1998 10.5321 TIMING: 868000 CPU: 2258.75, 0.0025778/step Wall: 2258.75, 0.0025778/step, 6.53903 hours remaining, 206.675781 MB of memory in use. ENERGY: 868000 586.9838 1842.4702 1703.5164 80.5101 -212300.2421 18330.5292 0.0000 0.0000 34616.6721 -155139.5603 300.2137 -189756.2324 -155047.5292 300.0085 -7.3976 25.0669 561853.2668 -4.4174 -4.5287 LDB: ============= START OF LOAD BALANCING ============== 2262.68 LDB: ============== END OF LOAD BALANCING =============== 2262.68 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2262.69 LDB: ============= START OF LOAD BALANCING ============== 2262.94 LDB: Largest compute 5841 load 0.024555 is 20.6% of average load 0.119479 LDB: Average compute 0.001348 is 1.1% of average load 0.119479 LDB: TIME 2262.95 LOAD: AVG 0.119479 MAX 0.162218 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.93 MB LDB: TIME 2262.95 LOAD: AVG 0.119479 MAX 0.162218 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.008 MB LDB: TIME 2262.95 LOAD: AVG 0.119479 MAX 0.162218 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.008 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2262.95 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2262.96 PRESSURE: 869000 208.589 3.79145 214.587 3.79265 216.67 -101.781 214.588 -101.781 73.4265 GPRESSURE: 869000 218.257 -24.5476 180.027 -67.3348 270.466 -46.2226 212.763 -126.059 114.266 PRESSAVG: 869000 1.21704 20.9155 11.629 20.9155 -6.75565 3.44555 11.629 3.44556 -6.75616 GPRESSAVG: 869000 1.12171 20.7985 12.0484 20.6477 -6.87208 3.40724 11.7516 3.51245 -6.34672 TIMING: 869000 CPU: 2261.35, 0.00259494/step Wall: 2261.35, 0.00259494/step, 6.58178 hours remaining, 206.046875 MB of memory in use. ENERGY: 869000 608.5864 1800.4012 1714.2208 103.7997 -212579.6382 18608.0308 0.0000 0.0000 34463.0774 -155281.5220 298.8817 -189744.5994 -155189.0699 299.6480 166.2286 200.9965 561750.1667 -4.0983 -4.0324 PRESSURE: 870000 -204.284 318.521 160.596 318.52 -135.442 5.51751 160.598 5.51748 -50.3873 GPRESSURE: 870000 -179.677 304.921 184.26 348.151 -52.9208 -6.82061 122.226 -39.0705 -56.7793 PRESSAVG: 870000 21.862 -28.0498 11.5288 -28.0498 -1.16359 15.4353 11.5288 15.4352 -7.68525 GPRESSAVG: 870000 21.877 -28.1328 11.6403 -27.5986 -1.01513 15.3311 11.2089 16.1403 -7.60826 TIMING: 870000 CPU: 2263.93, 0.00258151/step Wall: 2263.93, 0.00258151/step, 6.54699 hours remaining, 206.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 870000 631.6691 1807.8442 1717.8059 113.1480 -212142.3117 18151.4015 0.0000 0.0000 34485.5996 -155234.8435 299.0770 -189720.4431 -155136.3626 299.5135 -130.0378 -96.4591 561965.3574 4.3377 4.4179 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 870000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 870000 WRITING COORDINATES TO RESTART FILE AT STEP 870000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 870000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 871000 -60.5672 3.2526 100.032 3.25298 25.6155 -52.5855 100.031 -52.585 -229.215 GPRESSURE: 871000 -48.4749 66.4224 28.1306 68.3237 47.7908 -3.56284 133.446 -91.5779 -151.323 PRESSAVG: 871000 -29.0497 -17.548 9.50878 -17.548 -0.743363 -25.8125 9.50878 -25.8125 37.7474 GPRESSAVG: 871000 -29.1833 -17.5789 9.57178 -18.0831 -0.618311 -25.3096 9.76765 -26.3047 38.0076 TIMING: 871000 CPU: 2266.53, 0.00259655/step Wall: 2266.53, 0.00259655/step, 6.58442 hours remaining, 206.046875 MB of memory in use. ENERGY: 871000 595.8125 1787.5001 1713.5880 99.3269 -212271.8334 18166.6065 0.0000 0.0000 34696.5123 -155212.4871 300.9061 -189908.9993 -155119.3437 300.1964 -88.0557 -50.6690 562478.5698 2.6515 2.7353 PRESSURE: 872000 -7.03101 232.011 143.223 232.011 172.401 -87.12 143.223 -87.1208 -205.14 GPRESSURE: 872000 42.2346 201.601 70.8076 236.759 235.794 -45.9541 65.4488 -138.559 -223.074 PRESSAVG: 872000 -8.51419 10.6664 43.2435 10.6663 9.9336 -10.4166 43.2435 -10.4167 6.24932 GPRESSAVG: 872000 -8.22065 10.5857 42.9128 10.6214 10.0823 -10.1038 43.1259 -10.4965 5.99657 TIMING: 872000 CPU: 2269.11, 0.00258125/step Wall: 2269.11, 0.00258125/step, 6.54491 hours remaining, 206.046875 MB of memory in use. ENERGY: 872000 633.1505 1804.1193 1711.2612 95.2921 -212315.7728 18373.3322 0.0000 0.0000 34312.4819 -155386.1355 297.5756 -189698.6174 -155292.2966 299.4311 -13.2566 18.3183 562142.9664 2.5562 2.6194 LDB: ============= START OF LOAD BALANCING ============== 2273.03 LDB: ============== END OF LOAD BALANCING =============== 2273.03 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2273.04 LDB: ============= START OF LOAD BALANCING ============== 2273.29 LDB: Largest compute 5828 load 0.022355 is 18.7% of average load 0.119545 LDB: Average compute 0.001342 is 1.1% of average load 0.119545 LDB: TIME 2273.3 LOAD: AVG 0.119545 MAX 0.161484 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.562 MB LDB: TIME 2273.3 LOAD: AVG 0.119545 MAX 0.161484 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.562 MB LDB: TIME 2273.3 LOAD: AVG 0.119545 MAX 0.161484 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.562 MB LDB: ============== END OF LOAD BALANCING =============== 2273.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2273.3 PRESSURE: 873000 -128.733 56.0046 140.456 56.0043 -10.4175 46.7998 140.457 46.7985 -135.543 GPRESSURE: 873000 -115.025 89.6672 179.737 75.663 55.7788 -14.9972 93.9292 68.9333 -117.672 PRESSAVG: 873000 -15.6008 19.9144 19.6891 19.9143 8.2752 3.86745 19.6891 3.86749 -0.102 GPRESSAVG: 873000 -15.6171 19.8462 19.6311 20.3831 8.08817 3.85018 19.771 3.70714 0.0602849 TIMING: 873000 CPU: 2271.7, 0.00258628/step Wall: 2271.7, 0.00258628/step, 6.55695 hours remaining, 205.234375 MB of memory in use. ENERGY: 873000 602.6047 1827.4020 1719.4690 111.0494 -212562.9800 18098.7544 0.0000 0.0000 34823.3795 -155380.3210 302.0064 -190203.7005 -155288.0613 298.7883 -91.5647 -58.9728 560158.5993 -2.4759 -2.4896 PRESSURE: 874000 -520.783 -56.3171 -23.1518 -56.3173 118.136 92.8395 -23.1509 92.8397 -238.712 GPRESSURE: 874000 -459.155 -61.3582 -64.5192 -11.6312 114.085 62.6666 24.2502 80.0449 -190.461 PRESSAVG: 874000 22.7677 7.5305 35.8646 7.53047 11.0583 -26.0173 35.8645 -26.0173 -27.9344 GPRESSAVG: 874000 22.6379 7.63268 36.2539 6.92977 11.0783 -26.2317 35.6492 -25.5856 -27.8632 TIMING: 874000 CPU: 2274.26, 0.00256786/step Wall: 2274.26, 0.00256786/step, 6.50953 hours remaining, 205.234375 MB of memory in use. ENERGY: 874000 618.2915 1809.8534 1712.3743 102.3036 -211777.9452 17936.6816 0.0000 0.0000 34285.8002 -155312.6406 297.3442 -189598.4408 -155215.0985 299.3642 -213.7863 -178.5101 562484.7069 1.9639 1.9510 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 875000 WRITING COORDINATES TO RESTART FILE AT STEP 875000 FINISHED WRITING RESTART COORDINATES PRESSURE: 875000 -210.961 -139.298 -53.6585 -139.299 121.3 -131.949 -53.659 -131.947 27.2737 GPRESSURE: 875000 -154.465 -237.166 34.0301 -53.2437 87.2579 -170.456 -87.0373 -199.965 109.261 PRESSAVG: 875000 -11.7361 0.397462 29.5861 0.397496 28.3991 -18.3936 29.5861 -18.3936 -6.79772 GPRESSAVG: 875000 -11.6626 0.206106 29.4459 0.234121 28.3298 -18.2643 29.7571 -18.4526 -6.65488 TIMING: 875000 CPU: 2276.85, 0.00259018/step Wall: 2276.85, 0.00259018/step, 6.56539 hours remaining, 205.234375 MB of memory in use. ENERGY: 875000 598.7555 1732.4017 1726.8579 95.5122 -212261.4516 18220.3691 0.0000 0.0000 34348.3451 -155539.2100 297.8867 -189887.5551 -155444.1405 298.5503 -20.7960 14.0178 561632.7522 3.2884 3.3374 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 875000 WRITING VELOCITIES TO RESTART FILE AT STEP 875000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 876000 88.7643 -71.9516 -210.987 -71.9525 -28.8605 -37.8139 -210.987 -37.8142 24.0757 GPRESSURE: 876000 74.3346 -124.181 -207.858 -111.033 -18.86 -49.4761 -225.693 -122.977 114.389 PRESSAVG: 876000 -3.32482 -10.9566 5.24859 -10.9566 -5.04006 3.21813 5.24856 3.21814 -12.5135 GPRESSAVG: 876000 -3.31978 -10.714 5.64694 -11.0123 -4.61677 3.30689 5.14135 2.77416 -12.4924 TIMING: 876000 CPU: 2279.44, 0.00258488/step Wall: 2279.44, 0.00258488/step, 6.55123 hours remaining, 205.234375 MB of memory in use. ENERGY: 876000 587.2868 1755.7172 1728.5371 95.8003 -212435.9034 18403.3839 0.0000 0.0000 34370.5319 -155494.6463 298.0791 -189865.1782 -155400.8957 298.9250 27.9931 56.6211 563209.4722 -6.9595 -6.8096 LDB: ============= START OF LOAD BALANCING ============== 2283.36 LDB: ============== END OF LOAD BALANCING =============== 2283.37 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2283.37 LDB: ============= START OF LOAD BALANCING ============== 2283.63 LDB: Largest compute 5828 load 0.023020 is 19.3% of average load 0.119510 LDB: Average compute 0.001348 is 1.1% of average load 0.119510 LDB: TIME 2283.63 LOAD: AVG 0.11951 MAX 0.166673 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.758 MB LDB: TIME 2283.63 LOAD: AVG 0.11951 MAX 0.166673 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.91 MB LDB: TIME 2283.63 LOAD: AVG 0.11951 MAX 0.166673 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.91 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2283.63 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2283.64 PRESSURE: 877000 15.3762 -109.402 -10.0078 -109.402 292.089 -82.4918 -10.008 -82.4907 -95.4173 GPRESSURE: 877000 73.3837 -149.788 -90.9264 -25.3271 299.615 -97.0141 -3.04354 -22.1238 -68.8623 PRESSAVG: 877000 -7.51697 4.66385 9.05985 4.66385 28.7464 -34.1196 9.05985 -34.1196 -17.5252 GPRESSAVG: 877000 -7.35701 4.07887 8.85721 5.03606 28.695 -34.0485 9.06707 -34.0724 -17.5699 TIMING: 877000 CPU: 2282.03, 0.00259509/step Wall: 2282.03, 0.00259509/step, 6.57638 hours remaining, 206.640625 MB of memory in use. ENERGY: 877000 631.9022 1821.4851 1715.9802 95.7273 -212711.8569 18560.8546 0.0000 0.0000 34437.8797 -155448.0277 298.6632 -189885.9075 -155359.2826 299.1182 70.6826 101.3787 560919.8226 1.2347 1.2560 PRESSURE: 878000 -78.766 171.999 -216.015 171.999 -368.446 -40.6149 -216.015 -40.6148 1.65605 GPRESSURE: 878000 -135.942 219.127 -221.502 152.326 -252.899 -69.6155 -247.265 -53.5078 29.4921 PRESSAVG: 878000 30.0555 37.4181 -8.22503 37.4181 -0.0232061 1.18758 -8.22503 1.18759 -34.5663 GPRESSAVG: 878000 29.7828 37.2635 -7.77277 37.4713 0.318457 1.20643 -8.0606 1.49526 -34.2795 TIMING: 878000 CPU: 2284.61, 0.00257488/step Wall: 2284.61, 0.00257488/step, 6.52447 hours remaining, 206.988281 MB of memory in use. ENERGY: 878000 563.4501 1799.2169 1721.4595 107.4753 -212148.1187 18018.4242 0.0000 0.0000 34579.9128 -155358.1799 299.8949 -189938.0926 -155257.5547 299.3684 -148.5186 -119.7827 561122.0377 -1.5113 -1.3927 PRESSURE: 879000 213.161 103.563 -83.3895 103.563 222.262 -47.5088 -83.3897 -47.5089 -126.426 GPRESSURE: 879000 172.967 96.676 -63.286 76.1498 314.8 -2.40439 -70.243 -122.509 -82.397 PRESSAVG: 879000 7.41212 18.0522 -16.7727 18.0522 4.7561 6.34819 -16.7727 6.34819 -19.8016 GPRESSAVG: 879000 8.00755 18.34 -16.7228 17.7814 4.37033 5.90107 -17.3723 6.51743 -19.7096 TIMING: 879000 CPU: 2287.19, 0.00257729/step Wall: 2287.19, 0.00257729/step, 6.52985 hours remaining, 206.988281 MB of memory in use. ENERGY: 879000 582.1136 1777.0098 1703.7951 111.3779 -212212.0133 18301.7591 0.0000 0.0000 34696.9374 -155039.0204 300.9098 -189735.9579 -154947.2761 299.5093 102.9990 135.1233 562108.9164 -2.5445 -2.4439 PRESSURE: 880000 -1.27719 113.628 28.4987 113.628 -239.768 -2.56592 28.4992 -2.56757 -148.973 GPRESSURE: 880000 14.3293 62.2121 -13.6046 124.158 -174.367 -64.8662 91.8475 117.519 -133.169 PRESSAVG: 880000 40.2815 -14.6858 -18.1486 -14.6858 11.9507 -20.652 -18.1486 -20.6519 -53.3246 GPRESSAVG: 880000 39.9822 -14.9681 -18.3504 -14.2666 12.1995 -20.5682 -17.7637 -20.7218 -53.2467 TIMING: 880000 CPU: 2289.77, 0.0025832/step Wall: 2289.77, 0.0025832/step, 6.54411 hours remaining, 206.988281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 880000 594.7853 1792.6783 1717.7029 110.2344 -212054.4262 18057.8180 0.0000 0.0000 34578.3281 -155202.8791 299.8812 -189781.2073 -155105.5844 300.1246 -130.0061 -97.7355 562985.2493 -0.3641 -0.3550 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 880000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 880000 WRITING COORDINATES TO RESTART FILE AT STEP 880000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 880000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 2293.8 LDB: ============== END OF LOAD BALANCING =============== 2293.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2293.8 LDB: ============= START OF LOAD BALANCING ============== 2294.06 LDB: Largest compute 5841 load 0.023114 is 19.3% of average load 0.119709 LDB: Average compute 0.001343 is 1.1% of average load 0.119709 LDB: TIME 2294.06 LOAD: AVG 0.119709 MAX 0.166332 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.355 MB LDB: TIME 2294.06 LOAD: AVG 0.119709 MAX 0.166332 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.41 MB LDB: TIME 2294.06 LOAD: AVG 0.119709 MAX 0.166332 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.41 MB LDB: ============== END OF LOAD BALANCING =============== 2294.07 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2294.07 PRESSURE: 881000 19.0968 -178.149 -142.367 -178.15 -364.097 362.525 -142.366 362.525 -62.5983 GPRESSURE: 881000 88.0591 -141.63 -131.835 -67.2969 -324.988 342.186 -162.361 325.362 -67.8289 PRESSAVG: 881000 -5.08471 9.68932 -19.102 9.68931 -20.3025 7.74247 -19.102 7.74251 8.06876 GPRESSAVG: 881000 -5.06074 10.2143 -19.3672 8.87705 -20.3986 7.51522 -19.1175 7.86302 7.97527 TIMING: 881000 CPU: 2292.47, 0.00269745/step Wall: 2292.47, 0.00269745/step, 6.83278 hours remaining, 207.078125 MB of memory in use. ENERGY: 881000 629.7921 1788.5674 1729.9666 110.9310 -211799.6804 17961.7380 0.0000 0.0000 34663.8495 -154914.8359 300.6229 -189578.6854 -154825.5350 299.8611 -135.8662 -101.5858 562377.9242 -5.7728 -5.8280 PRESSURE: 882000 81.6188 -38.471 -37.7051 -38.4708 36.6462 26.0336 -37.7052 26.0351 81.2076 GPRESSURE: 882000 105.151 -41.0641 30.3716 -49.904 89.0845 3.4967 -80.7626 117.484 103.306 PRESSAVG: 882000 -18.7293 2.41307 0.642378 2.41305 2.85815 10.9586 0.642362 10.9586 13.112 GPRESSAVG: 882000 -18.9208 2.22655 0.409461 2.91732 2.71886 11.4497 0.672446 10.8005 13.4155 TIMING: 882000 CPU: 2295.05, 0.00258242/step Wall: 2295.05, 0.00258242/step, 6.5407 hours remaining, 207.089844 MB of memory in use. ENERGY: 882000 600.3889 1814.8696 1727.1370 106.9570 -212263.4439 18379.2546 0.0000 0.0000 34427.1583 -155207.6786 298.5702 -189634.8368 -155116.5728 300.3220 66.4908 99.1805 561211.4734 -0.9197 -0.9288 PRESSURE: 883000 -28.6842 6.96291 -30.4406 6.9628 -119.511 -69.6396 -30.4397 -69.6396 -282.745 GPRESSURE: 883000 42.1248 1.99573 -24.0619 -33.9006 -132.796 -5.30149 -52.6874 -87.9184 -252.38 PRESSAVG: 883000 -1.24409 -5.89734 -3.04008 -5.89734 -11.4695 20.9572 -3.04007 20.9572 15.38 GPRESSAVG: 883000 -1.09876 -5.82022 -2.73385 -6.23789 -11.492 20.9061 -3.40072 20.811 15.2189 TIMING: 883000 CPU: 2297.63, 0.00258351/step Wall: 2297.63, 0.00258351/step, 6.54273 hours remaining, 207.089844 MB of memory in use. ENERGY: 883000 572.9166 1786.9954 1742.6717 102.5267 -211801.8302 17832.4040 0.0000 0.0000 34470.4761 -155293.8396 298.9458 -189764.3158 -155188.3794 299.9953 -143.6467 -114.3504 561380.5719 0.8888 0.8761 PRESSURE: 884000 164.318 161.289 -61.0297 161.29 86.2184 76.5699 -61.0274 76.5694 152.798 GPRESSURE: 884000 201.45 200.002 -71.7472 70.7767 155.067 35.4389 20.1083 78.1577 157.132 PRESSAVG: 884000 16.7714 19.4521 23.2813 19.4521 -12.2627 8.18923 23.2813 8.18927 -2.11027 GPRESSAVG: 884000 16.6546 19.5793 22.7507 19.4755 -12.3604 8.00389 23.9976 8.50772 -1.8887 TIMING: 884000 CPU: 2300.22, 0.00258347/step Wall: 2300.22, 0.00258347/step, 6.54192 hours remaining, 207.089844 MB of memory in use. ENERGY: 884000 615.2671 1828.0295 1707.2083 95.7463 -212620.4088 18416.9832 0.0000 0.0000 34543.6511 -155413.5233 299.5805 -189957.1744 -155315.7711 299.2167 134.4451 171.2161 560208.6260 0.7995 0.8018 LDB: ============= START OF LOAD BALANCING ============== 2304.14 LDB: ============== END OF LOAD BALANCING =============== 2304.14 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2304.15 LDB: ============= START OF LOAD BALANCING ============== 2304.4 LDB: Largest compute 5841 load 0.025076 is 21.0% of average load 0.119540 LDB: Average compute 0.001347 is 1.1% of average load 0.119540 LDB: TIME 2304.41 LOAD: AVG 0.11954 MAX 0.166301 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.332 MB LDB: TIME 2304.41 LOAD: AVG 0.11954 MAX 0.166301 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.438 MB LDB: TIME 2304.41 LOAD: AVG 0.11954 MAX 0.166301 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.438 MB LDB: ============== END OF LOAD BALANCING =============== 2304.41 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2304.41 PRESSURE: 885000 100.535 84.5691 -203.7 84.5687 -97.0929 -1.14287 -203.7 -1.14311 -187.376 GPRESSURE: 885000 142.348 64.6179 -98.5092 98.3917 -158.013 -44.0939 -241.336 73.3431 -61.6475 PRESSAVG: 885000 -7.1675 -4.51694 -8.02348 -4.51693 1.89645 -5.69138 -8.02346 -5.6914 -0.180095 GPRESSAVG: 885000 -7.0938 -4.57042 -7.5765 -4.20905 2.02491 -5.87439 -8.75429 -5.62485 -0.221005 TIMING: 885000 CPU: 2302.81, 0.0025941/step Wall: 2302.81, 0.0025941/step, 6.56813 hours remaining, 206.304688 MB of memory in use. ENERGY: 885000 590.0546 1821.6213 1722.4512 95.2849 -211774.4360 17936.9543 0.0000 0.0000 34444.9037 -155163.1661 298.7241 -189608.0698 -155068.6935 299.9827 -61.3114 -25.7710 561276.6700 -1.8170 -1.7633 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 885000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 885000 WRITING COORDINATES TO RESTART FILE AT STEP 885000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 885000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 886000 -19.3061 -67.5783 51.3202 -67.5779 55.7387 -82.3279 51.321 -82.328 15.3632 GPRESSURE: 886000 -1.26849 -154.538 -2.33097 -81.7732 61.8869 -40.8955 135.191 -117.211 83.8136 PRESSAVG: 886000 -7.01643 -22.1805 12.3492 -22.1805 10.4572 6.99398 12.3492 6.99397 -20.0964 GPRESSAVG: 886000 -6.89818 -22.3671 12.4321 -21.8466 10.1756 6.9684 12.5537 7.02249 -20.1649 TIMING: 886000 CPU: 2305.41, 0.00260445/step Wall: 2305.41, 0.00260445/step, 6.59361 hours remaining, 206.304688 MB of memory in use. ENERGY: 886000 584.7369 1837.6925 1735.3338 100.7395 -212354.8477 18225.6159 0.0000 0.0000 34730.9309 -155139.7982 301.2046 -189870.7291 -155044.0829 299.4646 17.2653 48.1440 562539.6799 -5.5519 -5.6291 PRESSURE: 887000 -109.508 65.0953 -83.5183 65.0954 62.2598 60.5658 -83.5186 60.5661 200.667 GPRESSURE: 887000 -135.349 48.4041 -79.0312 34.2866 138.013 91.1992 -37.4704 -26.0501 255.904 PRESSAVG: 887000 5.37972 -24.8397 2.60939 -24.8397 -6.56319 10.0138 2.6094 10.0138 7.10445 GPRESSAVG: 887000 5.00372 -24.6711 2.29336 -25.3828 -6.2675 9.85468 2.8815 9.8329 7.42936 TIMING: 887000 CPU: 2308, 0.00258631/step Wall: 2308, 0.00258631/step, 6.54696 hours remaining, 206.453125 MB of memory in use. ENERGY: 887000 612.0729 1813.0686 1719.6607 100.7494 -212662.2238 18544.5034 0.0000 0.0000 34494.7521 -155377.4167 299.1564 -189872.1688 -155278.1668 299.1355 51.1395 86.1891 562769.1607 1.9737 2.0552 PRESSURE: 888000 -23.5337 212.231 -1.42132 212.231 -95.1674 -46.1765 -1.42127 -46.1773 -329.655 GPRESSURE: 888000 -22.4785 217.51 29.8566 185.703 -65.5822 -29.9948 -77.1445 -60.1458 -266.901 PRESSAVG: 888000 -16.463 3.89067 -1.0532 3.89068 7.87608 -0.126433 -1.05323 -0.126477 14.8078 GPRESSAVG: 888000 -16.204 3.66503 -1.57575 4.14673 7.57046 0.0453857 -1.23295 -0.0159931 14.8225 TIMING: 888000 CPU: 2310.59, 0.00258497/step Wall: 2310.59, 0.00258497/step, 6.54284 hours remaining, 206.453125 MB of memory in use. ENERGY: 888000 590.6400 1844.7251 1727.7675 106.4578 -211795.5408 17939.5022 0.0000 0.0000 34397.6430 -155188.8051 298.3142 -189586.4481 -155097.9429 299.3527 -149.4519 -118.3206 562498.4371 2.0736 2.0630 LDB: ============= START OF LOAD BALANCING ============== 2314.51 LDB: ============== END OF LOAD BALANCING =============== 2314.51 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2314.52 LDB: ============= START OF LOAD BALANCING ============== 2314.77 LDB: Largest compute 5841 load 0.023742 is 19.9% of average load 0.119554 LDB: Average compute 0.001346 is 1.1% of average load 0.119554 LDB: TIME 2314.78 LOAD: AVG 0.119554 MAX 0.166297 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.664 MB LDB: TIME 2314.78 LOAD: AVG 0.119554 MAX 0.166297 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.688 MB LDB: TIME 2314.78 LOAD: AVG 0.119554 MAX 0.166297 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.688 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2314.78 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2314.78 PRESSURE: 889000 -13.7306 14.5614 -34.362 14.5606 110.521 -22.8198 -34.3623 -22.8207 -102.307 GPRESSURE: 889000 40.8811 75.9859 -94.1786 -14.0831 112.207 74.6284 -45.7989 0.449975 -66.595 PRESSAVG: 889000 16.3968 -14.9017 6.92462 -14.9017 -27.173 -32.2364 6.92466 -32.2364 26.0131 GPRESSAVG: 889000 16.0891 -14.6191 7.29724 -15.1536 -26.6535 -32.3391 6.93325 -32.4527 25.859 TIMING: 889000 CPU: 2313.18, 0.00259804/step Wall: 2313.18, 0.00259804/step, 6.5752 hours remaining, 205.796875 MB of memory in use. ENERGY: 889000 572.4073 1789.6303 1698.1594 107.9140 -211963.3039 18023.7567 0.0000 0.0000 34514.2014 -155257.2349 299.3251 -189771.4363 -155160.3117 299.5646 -1.8389 28.8309 562211.5524 5.0790 5.0982 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 890000 WRITING COORDINATES TO RESTART FILE AT STEP 890000 FINISHED WRITING RESTART COORDINATES PRESSURE: 890000 71.1673 -52.9036 62.4116 -52.9035 -126.23 -80.2732 62.4119 -80.2706 -41.308 GPRESSURE: 890000 109.69 11.9213 52.9172 -5.9321 -105.787 -9.7248 83.6533 -47.032 -6.11022 PRESSAVG: 890000 30.958 18.0165 -9.81333 18.0165 -24.8209 -34.3697 -9.81332 -34.3697 5.38594 GPRESSAVG: 890000 31.2259 17.606 -10.0882 18.4697 -25.3646 -34.186 -9.75361 -34.4539 5.67995 TIMING: 890000 CPU: 2315.78, 0.002593/step Wall: 2315.78, 0.002593/step, 6.56173 hours remaining, 205.941406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 890000 589.6175 1801.3278 1719.6083 106.6884 -212373.3784 18288.9472 0.0000 0.0000 34400.0159 -155467.1734 298.3348 -189867.1893 -155375.0798 299.1479 -32.1237 -0.7359 561793.7963 3.8410 3.8471 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 890000 WRITING VELOCITIES TO RESTART FILE AT STEP 890000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 891000 -186.116 11.6918 -3.72134 11.6918 -58.5076 -101.993 -3.72188 -101.992 -257.106 GPRESSURE: 891000 -193.13 34.5059 -85.7524 -44.052 0.21645 -126.6 25.6839 -88.1859 -221.863 PRESSAVG: 891000 21.9761 3.19157 -3.14301 3.19155 2.99108 -0.210914 -3.14302 -0.210905 -2.35447 GPRESSAVG: 891000 21.7416 3.22521 -3.40986 3.14634 3.28426 -0.343009 -3.13495 -0.306544 -2.42017 TIMING: 891000 CPU: 2318.37, 0.00259208/step Wall: 2318.37, 0.00259208/step, 6.55868 hours remaining, 205.941406 MB of memory in use. ENERGY: 891000 648.3788 1752.8194 1743.7919 96.1359 -211806.9138 17893.7161 0.0000 0.0000 34563.6534 -155108.4184 299.7539 -189672.0718 -155011.9465 299.2308 -167.2432 -138.2586 562070.1534 7.5376 7.5352 PRESSURE: 892000 32.8009 -48.8006 -108.656 -48.8014 -103.979 59.0563 -108.656 59.0576 -56.737 GPRESSURE: 892000 128.872 -121.398 -35.561 6.85137 -105.316 146.274 -26.4541 -36.7973 -48.3158 PRESSAVG: 892000 -43.6307 -1.59669 -22.854 -1.59669 8.20735 -16.6761 -22.8539 -16.6761 43.1524 GPRESSAVG: 892000 -43.4303 -1.17043 -22.6268 -1.64619 8.30751 -16.3369 -22.8448 -16.5182 43.3028 TIMING: 892000 CPU: 2320.96, 0.00259152/step Wall: 2320.96, 0.00259152/step, 6.55654 hours remaining, 205.941406 MB of memory in use. ENERGY: 892000 593.5638 1717.0240 1709.8313 99.8785 -212509.8328 18381.6734 0.0000 0.0000 34649.8378 -155358.0240 300.5014 -190007.8618 -155263.4612 299.6701 -42.6383 -8.2532 560027.1842 2.5764 2.7267 LDB: ============= START OF LOAD BALANCING ============== 2324.89 LDB: ============== END OF LOAD BALANCING =============== 2324.89 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2324.89 LDB: ============= START OF LOAD BALANCING ============== 2325.15 LDB: Largest compute 5841 load 0.024625 is 20.6% of average load 0.119558 LDB: Average compute 0.001351 is 1.1% of average load 0.119558 LDB: TIME 2325.16 LOAD: AVG 0.119558 MAX 0.168446 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.25 MB LDB: TIME 2325.16 LOAD: AVG 0.119558 MAX 0.168446 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.434 MB LDB: TIME 2325.16 LOAD: AVG 0.119558 MAX 0.168446 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.434 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2325.16 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2325.16 PRESSURE: 893000 -296.031 -105.416 -33.9073 -105.415 -185.923 21.4064 -33.9088 21.407 196.91 GPRESSURE: 893000 -213.383 22.8392 46.3351 -190.483 -138.033 49.46 -85.5537 -61.8488 166.432 PRESSAVG: 893000 -25.0011 -16.58 17.244 -16.58 -18.7454 0.339477 17.244 0.339511 15.0623 GPRESSAVG: 893000 -24.7781 -16.4708 16.937 -16.7135 -19.059 0.339331 17.1649 0.451092 15.0121 TIMING: 893000 CPU: 2323.56, 0.00260389/step Wall: 2323.56, 0.00260389/step, 6.58711 hours remaining, 206.292969 MB of memory in use. ENERGY: 893000 613.4427 1869.1747 1705.7491 99.5732 -212392.2368 18217.9711 0.0000 0.0000 34555.8527 -155330.4733 299.6863 -189886.3260 -155232.2089 299.1387 -95.0146 -61.6614 561711.8448 -9.5614 -9.6083 PRESSURE: 894000 -24.8372 -89.5308 21.7921 -89.5305 49.3767 -169.849 21.7915 -169.851 -222.042 GPRESSURE: 894000 -25.2864 -102.177 -18.2402 -147.33 79.5492 -182.371 5.75688 -162.525 -157.301 PRESSAVG: 894000 14.8286 -46.3842 10.7475 -46.3842 11.6539 -10.0593 10.7475 -10.0593 -22.4113 GPRESSAVG: 894000 14.4585 -46.4807 11.05 -46.2541 11.7172 -10.1179 10.2905 -9.84724 -22.2845 TIMING: 894000 CPU: 2326.15, 0.0025865/step Wall: 2326.15, 0.0025865/step, 6.54241 hours remaining, 206.464844 MB of memory in use. ENERGY: 894000 611.4223 1832.2046 1739.9917 109.0199 -212088.2252 18137.2359 0.0000 0.0000 34337.4644 -155320.8864 297.7923 -189658.3508 -155224.7653 299.6865 -65.8341 -34.3460 561624.1778 1.3571 1.2971 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 895000 WRITING COORDINATES TO RESTART FILE AT STEP 895000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 895000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 895000 -203.072 26.1354 172.169 26.1352 -83.0997 53.427 172.168 53.4268 -81.0855 GPRESSURE: 895000 -152.567 50.1008 174.348 -13.8057 -55.7672 79.9541 190.051 18.1261 -72.6227 PRESSAVG: 895000 27.1911 15.8783 6.89437 15.8783 7.12928 19.895 6.89439 19.8951 -33.4091 GPRESSAVG: 895000 27.0621 15.7476 6.60596 15.4634 7.08797 20.4689 6.95732 19.565 -33.4084 TIMING: 895000 CPU: 2328.83, 0.00268044/step Wall: 2328.83, 0.00268044/step, 6.77928 hours remaining, 206.464844 MB of memory in use. ENERGY: 895000 579.6130 1829.1160 1729.8381 104.7483 -212261.5518 18009.2204 0.0000 0.0000 34492.8576 -155516.1584 299.1399 -190009.0160 -155416.5284 298.6895 -122.4189 -93.6524 560222.0597 0.3038 0.2472 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 895000 PRESSURE: 896000 -262.988 -96.5326 46.855 -96.5327 -352.71 -88.2781 46.8555 -88.2792 -156.155 GPRESSURE: 896000 -197.164 -93.8578 49.3597 21.0556 -317.078 -73.8219 52.154 -96.0151 -165.766 PRESSAVG: 896000 17.8931 -13.8219 26.749 -13.8219 2.07759 -4.55036 26.749 -4.55036 -14.7075 GPRESSAVG: 896000 18.0249 -13.7407 26.4299 -13.7675 2.17357 -5.37472 27.1294 -4.06686 -15.0292 TIMING: 896000 CPU: 2331.42, 0.0025874/step Wall: 2331.42, 0.0025874/step, 6.54326 hours remaining, 206.667969 MB of memory in use. ENERGY: 896000 631.9656 1845.6033 1736.8292 101.8250 -211909.1350 17944.5972 0.0000 0.0000 34440.8719 -155207.4428 298.6891 -189648.3148 -155112.9137 299.3698 -257.2840 -226.6694 564204.9356 1.7544 1.7231 LDB: ============= START OF LOAD BALANCING ============== 2335.35 LDB: ============== END OF LOAD BALANCING =============== 2335.35 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2335.35 LDB: ============= START OF LOAD BALANCING ============== 2335.61 LDB: Largest compute 5841 load 0.024021 is 20.1% of average load 0.119600 LDB: Average compute 0.001349 is 1.1% of average load 0.119600 LDB: TIME 2335.61 LOAD: AVG 0.1196 MAX 0.165829 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.309 MB LDB: TIME 2335.61 LOAD: AVG 0.1196 MAX 0.165829 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.375 MB LDB: TIME 2335.61 LOAD: AVG 0.1196 MAX 0.165829 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.375 MB LDB: ============== END OF LOAD BALANCING =============== 2335.62 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2335.62 PRESSURE: 897000 -191.525 -179.915 -28.3063 -179.915 24.1646 18.3344 -28.3065 18.3339 -207.102 GPRESSURE: 897000 -121.754 -200.722 -76.7065 -138.943 70.3859 9.46825 59.047 -25.5576 -209.94 PRESSAVG: 897000 -11.8981 -17.532 27.6107 -17.532 27.3235 -35.4251 27.6107 -35.4251 -12.5639 GPRESSAVG: 897000 -12.255 -17.6601 28.3082 -17.4209 27.4816 -35.3019 27.3956 -35.685 -12.7895 TIMING: 897000 CPU: 2334.02, 0.00260247/step Wall: 2334.02, 0.00260247/step, 6.58063 hours remaining, 206.750000 MB of memory in use. ENERGY: 897000 603.8208 1823.2591 1730.0761 98.4020 -212108.1015 18147.7201 0.0000 0.0000 34599.0959 -155105.7275 300.0613 -189704.8234 -155019.8355 299.7423 -124.8206 -87.1028 562634.5621 0.9538 0.8124 PRESSURE: 898000 50.4278 36.3396 -43.8716 36.3389 -233.962 -117.99 -43.8709 -117.99 -115.996 GPRESSURE: 898000 84.8058 64.6915 32.2732 10.6944 -198.051 -173.504 -137.09 -87.0135 -84.0317 PRESSAVG: 898000 10.9619 -12.7113 7.76472 -12.7113 -19.4617 3.10723 7.76477 3.1072 18.6225 GPRESSAVG: 898000 10.8422 -12.6108 7.51135 -12.8821 -19.5504 3.18412 8.22497 3.13959 18.8874 TIMING: 898000 CPU: 2336.61, 0.00258783/step Wall: 2336.61, 0.00258783/step, 6.54291 hours remaining, 206.953125 MB of memory in use. ENERGY: 898000 602.1802 1849.4873 1728.7599 115.4195 -212469.5341 18233.9308 0.0000 0.0000 34786.8274 -155152.9291 301.6894 -189939.7564 -155060.7696 300.6455 -99.8434 -65.7591 561424.8840 3.3742 3.3931 PRESSURE: 899000 -15.9748 142.365 70.2039 142.364 -40.0194 -5.9345 70.2041 -5.9339 222.713 GPRESSURE: 899000 3.07371 129.098 20.1228 120.894 15.8277 -55.1251 139.659 -58.209 233.217 PRESSAVG: 899000 -10.1217 26.4531 -19.8834 26.4531 1.79662 -28.1924 -19.8834 -28.1924 6.75718 GPRESSAVG: 899000 -10.0477 26.2357 -19.6532 26.1675 1.95364 -27.9825 -19.9428 -28.2777 6.4678 TIMING: 899000 CPU: 2339.19, 0.00257931/step Wall: 2339.19, 0.00257931/step, 6.52064 hours remaining, 206.953125 MB of memory in use. ENERGY: 899000 621.7229 1805.8854 1732.7088 98.7881 -212285.8532 18391.9725 0.0000 0.0000 34460.0625 -155174.7130 298.8555 -189634.7755 -155079.8028 299.6233 55.5729 84.0396 562628.7019 -0.5226 -0.5421 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 900000 WRITING COORDINATES TO RESTART FILE AT STEP 900000 FINISHED WRITING RESTART COORDINATES PRESSURE: 900000 -27.2936 49.6758 10.6261 49.6766 -206.025 -49.5079 10.6267 -49.5089 -39.9527 GPRESSURE: 900000 14.1107 143.386 -54.718 -25.2835 -159.126 -78.0884 26.6375 -14.5424 -22.507 PRESSAVG: 900000 22.9448 -14.7928 6.34076 -14.7928 -16.1167 -12.7225 6.34071 -12.7225 8.75735 GPRESSAVG: 900000 22.9004 -14.7594 6.36663 -14.1895 -16.2243 -12.5155 6.08895 -12.8923 8.76611 TIMING: 900000 CPU: 2342.04, 0.00284846/step Wall: 2342.04, 0.00284846/step, 7.20027 hours remaining, 206.953125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 900000 603.5221 1822.2310 1721.2912 104.9794 -212371.7407 18271.4625 0.0000 0.0000 34210.7010 -155637.5535 296.6929 -189848.2545 -155545.2668 299.0674 -91.0906 -55.8407 562079.8469 5.1951 5.1474 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 900000 WRITING VELOCITIES TO RESTART FILE AT STEP 900000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 2345.97 LDB: ============== END OF LOAD BALANCING =============== 2345.97 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2345.97 LDB: ============= START OF LOAD BALANCING ============== 2346.23 LDB: Largest compute 5841 load 0.025213 is 21.1% of average load 0.119555 LDB: Average compute 0.001350 is 1.1% of average load 0.119555 LDB: TIME 2346.24 LOAD: AVG 0.119555 MAX 0.166016 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.418 MB LDB: TIME 2346.24 LOAD: AVG 0.119555 MAX 0.166016 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.621 MB LDB: TIME 2346.24 LOAD: AVG 0.119555 MAX 0.166016 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.621 MB LDB: ============== END OF LOAD BALANCING =============== 2346.24 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2346.24 PRESSURE: 901000 -107.935 18.3914 -51.2982 18.3917 49.1625 -60.5251 -51.2986 -60.5254 -180.749 GPRESSURE: 901000 -31.7929 82.806 -20.5116 -83.9632 37.6776 -27.6877 -170.254 -10.8201 -135.926 PRESSAVG: 901000 -5.8909 -2.93896 -15.0683 -2.93899 7.39352 9.29335 -15.0683 9.29335 2.04278 GPRESSAVG: 901000 -6.00229 -2.8892 -14.6447 -3.24565 7.72538 9.07154 -14.6627 9.96711 1.8331 TIMING: 901000 CPU: 2344.64, 0.00260305/step Wall: 2344.64, 0.00260305/step, 6.57921 hours remaining, 207.218750 MB of memory in use. ENERGY: 901000 653.3866 1802.4407 1707.8196 89.6003 -212375.2095 18225.7293 0.0000 0.0000 34388.7013 -155507.5317 298.2367 -189896.2330 -155416.4036 298.4655 -79.8408 -43.3472 561949.2345 1.1818 1.1854 PRESSURE: 902000 -29.085 1.16256 -67.0994 1.16416 -147.205 -158.342 -67.0995 -158.341 -199.613 GPRESSURE: 902000 -53.4485 31.9499 -67.1319 1.74465 -97.6548 -193.395 -42.558 -167.032 -110.913 PRESSAVG: 902000 -1.73894 3.64182 6.63123 3.64185 -15.3307 -15.021 6.63123 -15.0209 17.1354 GPRESSAVG: 902000 -1.97935 3.86509 6.0516 3.78237 -15.447 -14.7778 6.72178 -15.5191 17.3415 TIMING: 902000 CPU: 2347.22, 0.00258297/step Wall: 2347.22, 0.00258297/step, 6.52774 hours remaining, 207.304688 MB of memory in use. ENERGY: 902000 609.6971 1743.4609 1698.1238 92.5671 -211976.9601 18001.0500 0.0000 0.0000 34380.0014 -155452.0599 298.1612 -189832.0613 -155362.0032 298.4566 -125.3011 -87.3387 563296.9628 0.0219 -0.0283 PRESSURE: 903000 -119.383 -63.6029 25.1804 -63.6027 -86.6658 134.273 25.1794 134.271 -148.997 GPRESSURE: 903000 -109.109 -176.965 -62.4252 -42.2195 -32.8173 156.795 58.951 129.345 -102.125 PRESSAVG: 903000 -8.84453 5.95083 27.2125 5.95086 5.14097 5.67319 27.2125 5.67324 19.442 GPRESSAVG: 903000 -8.88407 6.14523 27.4569 6.04234 5.03219 5.75685 27.1186 5.87717 19.4287 TIMING: 903000 CPU: 2349.81, 0.0025833/step Wall: 2349.81, 0.0025833/step, 6.52785 hours remaining, 207.316406 MB of memory in use. ENERGY: 903000 616.9777 1815.0775 1689.1036 100.5452 -212310.3748 18174.2919 0.0000 0.0000 34611.9212 -155302.4577 300.1725 -189914.3789 -155209.7598 299.2438 -118.3486 -81.3505 562899.0979 5.2462 5.1923 PRESSURE: 904000 -196.438 105.79 6.49281 105.79 -362.337 34.0203 6.49245 34.0172 -95.5896 GPRESSURE: 904000 -150.946 108.118 35.7873 136.48 -332.387 22.6247 -22.2187 30.138 -64.266 PRESSAVG: 904000 5.47154 -6.85652 -1.14628 -6.85652 -2.1575 -9.52684 -1.1463 -9.52682 25.9498 GPRESSAVG: 904000 5.95133 -6.8248 -1.31756 -6.85521 -2.56397 -9.72636 -1.318 -9.46649 25.877 TIMING: 904000 CPU: 2352.39, 0.00258172/step Wall: 2352.39, 0.00258172/step, 6.52314 hours remaining, 207.316406 MB of memory in use. ENERGY: 904000 636.9290 1822.3508 1719.8243 114.2450 -212315.3875 18051.6807 0.0000 0.0000 34632.5493 -155337.8084 300.3514 -189970.3577 -155240.4815 299.7430 -218.1217 -182.5331 562371.4690 9.7546 9.7548 LDB: ============= START OF LOAD BALANCING ============== 2356.31 LDB: ============== END OF LOAD BALANCING =============== 2356.31 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2356.32 LDB: ============= START OF LOAD BALANCING ============== 2356.57 LDB: Largest compute 5841 load 0.022803 is 19.1% of average load 0.119532 LDB: Average compute 0.001338 is 1.1% of average load 0.119532 LDB: TIME 2356.58 LOAD: AVG 0.119532 MAX 0.165434 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.992 MB LDB: TIME 2356.58 LOAD: AVG 0.119532 MAX 0.165434 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.195 MB LDB: TIME 2356.58 LOAD: AVG 0.119532 MAX 0.165434 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.195 MB LDB: ============== END OF LOAD BALANCING =============== 2356.58 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2356.58 PRESSURE: 905000 -50.1784 76.0315 -37.4141 76.0315 18.2773 25.5002 -37.414 25.4983 -232.137 GPRESSURE: 905000 -19.5941 84.0493 -37.6393 89.1525 52.9145 5.54408 -24.0737 100.7 -169.023 PRESSAVG: 905000 34.7278 9.46446 -23.3709 9.46446 -6.95279 8.57838 -23.371 8.57841 -21.7944 GPRESSAVG: 905000 34.841 9.55824 -23.115 9.08211 -6.6269 8.64633 -23.2127 8.3112 -22.151 TIMING: 905000 CPU: 2354.98, 0.00259304/step Wall: 2354.98, 0.00259304/step, 6.55103 hours remaining, 204.929688 MB of memory in use. ENERGY: 905000 619.5976 1843.4075 1711.4937 93.5453 -213001.3211 18395.1008 0.0000 0.0000 34549.6539 -155788.5221 299.6325 -190338.1761 -155685.9138 298.7156 -88.0128 -45.2342 563103.9867 1.9936 2.0210 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 905000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 905000 WRITING COORDINATES TO RESTART FILE AT STEP 905000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 905000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 906000 103.886 94.2922 145.449 94.2912 -245.926 -26.6824 145.449 -26.6817 -37.4458 GPRESSURE: 906000 112.955 77.3299 92.3517 56.0785 -173.72 -62.1909 100.655 -74.9543 -21.2079 PRESSAVG: 906000 25.223 10.4442 34.2576 10.4442 12.6706 -1.78704 34.2576 -1.78707 -17.4622 GPRESSAVG: 906000 24.7472 9.57849 34.2252 10.5645 12.6807 -1.71646 34.323 -1.78862 -17.0608 TIMING: 906000 CPU: 2357.63, 0.00264812/step Wall: 2357.63, 0.00264812/step, 6.68944 hours remaining, 204.929688 MB of memory in use. ENERGY: 906000 594.4983 1824.5816 1727.2233 99.6856 -212731.5319 18263.9190 0.0000 0.0000 34520.4600 -155701.1640 299.3793 -190221.6241 -155610.4206 297.9117 -59.8287 -27.3243 562006.3279 6.8105 6.7890 PRESSURE: 907000 1.3979 -145.346 20.6421 -145.346 -216.597 24.7379 20.6429 24.7384 136.647 GPRESSURE: 907000 42.7973 -191.002 8.61969 -94.8701 -166.809 21.8131 -15.8262 -17.0268 135.194 PRESSAVG: 907000 0.175349 8.16373 7.47267 8.16371 -27.7135 -35.8983 7.47266 -35.8982 21.0403 GPRESSAVG: 907000 0.243343 8.96594 7.63337 8.2834 -27.8627 -35.5652 7.44466 -35.9968 21.0697 TIMING: 907000 CPU: 2360.2, 0.00257562/step Wall: 2360.2, 0.00257562/step, 6.50558 hours remaining, 204.929688 MB of memory in use. ENERGY: 907000 613.5304 1764.2446 1718.5305 101.1199 -212523.5062 18293.3388 0.0000 0.0000 34463.7329 -155569.0091 298.8874 -190032.7420 -155477.5538 298.6015 -26.1842 3.7276 562918.2757 -2.1660 -2.1832 PRESSURE: 908000 -21.9064 34.1765 93.9655 34.1774 295.276 -27.2221 93.9659 -27.2214 -7.98553 GPRESSURE: 908000 90.3682 97.6722 72.9079 61.7965 255.774 -3.72936 82.9455 -99.8528 29.8426 PRESSAVG: 908000 3.24749 9.30143 1.82172 9.30139 -10.2267 10.9742 1.82168 10.9742 9.30223 GPRESSAVG: 908000 3.22877 8.92455 1.20417 9.39129 -9.85864 10.8686 1.89607 11.5244 8.954 TIMING: 908000 CPU: 2362.78, 0.00257951/step Wall: 2362.78, 0.00257951/step, 6.5147 hours remaining, 204.929688 MB of memory in use. ENERGY: 908000 607.8940 1767.0601 1699.9782 95.4279 -212739.0484 18450.7136 0.0000 0.0000 34656.3072 -155461.6674 300.5575 -190117.9746 -155368.3937 298.5050 88.4613 125.3282 561311.2982 0.7743 0.7747 LDB: ============= START OF LOAD BALANCING ============== 2366.71 LDB: ============== END OF LOAD BALANCING =============== 2366.71 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2366.71 LDB: ============= START OF LOAD BALANCING ============== 2366.97 LDB: Largest compute 5841 load 0.024545 is 20.5% of average load 0.119561 LDB: Average compute 0.001336 is 1.1% of average load 0.119561 LDB: TIME 2366.98 LOAD: AVG 0.119561 MAX 0.167229 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.5 MB LDB: TIME 2366.98 LOAD: AVG 0.119561 MAX 0.167229 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.637 MB LDB: TIME 2366.98 LOAD: AVG 0.119561 MAX 0.167229 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.637 MB LDB: ============== END OF LOAD BALANCING =============== 2366.98 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2366.98 PRESSURE: 909000 -25.9864 -108.854 -39.0331 -108.853 -242.862 138.951 -39.0337 138.953 -22.2783 GPRESSURE: 909000 46.9045 -117.911 -45.2833 -81.8897 -193.994 74.5725 6.19012 149.444 -47.9755 PRESSAVG: 909000 -19.6228 2.28623 -2.93035 2.28625 -0.23221 -1.86989 -2.93035 -1.86988 6.85168 GPRESSAVG: 909000 -19.5208 2.61522 -2.49853 1.88276 -0.494187 -1.89793 -3.09124 -2.27891 7.1092 TIMING: 909000 CPU: 2365.38, 0.00259426/step Wall: 2365.38, 0.00259426/step, 6.55122 hours remaining, 205.449219 MB of memory in use. ENERGY: 909000 585.7235 1763.5025 1740.8402 110.3841 -212687.9711 18200.8166 0.0000 0.0000 34254.5253 -156032.1789 297.0730 -190286.7042 -155946.2808 298.0042 -97.0421 -65.0218 561533.1407 -4.3344 -4.3019 PRESSURE: 910000 113.4 -78.4324 14.5594 -78.4334 68.4326 -66.3093 14.5596 -66.3086 32.3619 GPRESSURE: 910000 153.886 -20.7799 29.2144 -83.5819 61.3211 -91.1209 72.0846 -36.2656 110.984 PRESSAVG: 910000 -7.27578 12.0917 16.5137 12.0917 -25.2376 1.23882 16.5137 1.23881 40.6814 GPRESSAVG: 910000 -7.34853 12.1316 16.5291 12.1726 -25.0522 1.01031 16.8012 1.67283 40.6886 TIMING: 910000 CPU: 2367.96, 0.00258457/step Wall: 2367.96, 0.00258457/step, 6.52605 hours remaining, 205.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 910000 584.3757 1800.6913 1690.3581 99.9577 -212619.8942 18487.3544 0.0000 0.0000 34371.4469 -155585.7100 298.0870 -189957.1570 -155494.6630 297.8394 71.3981 108.7306 563112.8405 2.7227 2.7626 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 910000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 910000 WRITING COORDINATES TO RESTART FILE AT STEP 910000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 910000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 911000 80.2931 83.8064 156.558 83.8058 141.89 -26.4468 156.558 -26.4485 -232.225 GPRESSURE: 911000 122.524 15.7121 129.67 130.245 145.771 -39.8605 140.117 -89.5707 -174.75 PRESSAVG: 911000 -25.4207 -27.9856 22.8813 -27.9856 10.1703 -18.8143 22.8813 -18.8143 11.9241 GPRESSAVG: 911000 -25.1977 -28.189 22.9326 -27.983 10.0501 -18.4722 22.411 -18.7474 11.9276 TIMING: 911000 CPU: 2370.63, 0.00266686/step Wall: 2370.63, 0.00266686/step, 6.73308 hours remaining, 205.539062 MB of memory in use. ENERGY: 911000 584.1854 1820.9665 1723.9262 89.7312 -212682.4061 18284.7276 0.0000 0.0000 34595.7882 -155583.0810 300.0326 -190178.8693 -155488.0656 298.3275 -3.3475 31.1814 560696.7728 -1.1088 -1.0733 PRESSURE: 912000 159.878 149.6 129.725 149.6 -170.008 39.526 129.725 39.5254 58.1044 GPRESSURE: 912000 214.611 58.5283 74.8805 129.923 -137.018 82.8017 115.651 42.8016 83.9601 PRESSAVG: 912000 -6.30406 -2.52143 10.3694 -2.52142 7.55774 12.9523 10.3694 12.9523 4.30399 GPRESSAVG: 912000 -6.6352 -2.29136 10.9135 -2.71961 7.74315 12.7233 10.3209 12.9299 4.36571 TIMING: 912000 CPU: 2373.21, 0.00257867/step Wall: 2373.21, 0.00257867/step, 6.5097 hours remaining, 205.742188 MB of memory in use. ENERGY: 912000 584.8369 1791.2828 1728.2953 95.5189 -212922.8375 18260.4652 0.0000 0.0000 34355.9999 -156106.4386 297.9530 -190462.4384 -156015.3573 297.5116 15.9914 53.8512 559450.3399 1.8526 1.8246 LDB: ============= START OF LOAD BALANCING ============== 2377.14 LDB: ============== END OF LOAD BALANCING =============== 2377.14 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2377.14 LDB: ============= START OF LOAD BALANCING ============== 2377.4 LDB: Largest compute 5841 load 0.023613 is 19.8% of average load 0.119517 LDB: Average compute 0.001341 is 1.1% of average load 0.119517 LDB: TIME 2377.4 LOAD: AVG 0.119517 MAX 0.162309 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.672 MB LDB: TIME 2377.4 LOAD: AVG 0.119517 MAX 0.162309 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.75 MB LDB: TIME 2377.4 LOAD: AVG 0.119517 MAX 0.162309 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.75 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2377.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2377.41 PRESSURE: 913000 -226.071 -25.5633 -21.6094 -25.5645 -129.526 6.77602 -21.6102 6.77475 170.22 GPRESSURE: 913000 -181.752 -67.3047 -52.3006 66.5933 -75.4589 -40.556 -5.05856 30.5864 177.419 PRESSAVG: 913000 -20.2369 4.49567 -2.37581 4.49566 -5.89295 32.9292 -2.37578 32.9293 18.1425 GPRESSAVG: 913000 -20.2095 3.98344 -2.90875 4.56782 -6.1922 33.3174 -2.546 32.4929 18.4452 TIMING: 913000 CPU: 2375.8, 0.00259569/step Wall: 2375.8, 0.00259569/step, 6.55196 hours remaining, 206.441406 MB of memory in use. ENERGY: 913000 608.8180 1751.1936 1745.6221 111.3809 -213088.1692 18475.0012 0.0000 0.0000 34443.4009 -155952.7523 298.7110 -190396.1532 -155856.8843 296.9839 -61.7922 -26.5970 560574.7703 -2.6624 -2.6522 PRESSURE: 914000 -18.0428 -110.264 118.125 -110.265 -135.81 -99.8699 118.126 -99.8705 -112.343 GPRESSURE: 914000 -18.7233 -14.5548 31.6636 -112.506 -80.9498 -128.991 81.8554 -108.759 -67.7217 PRESSAVG: 914000 25.7455 -11.1399 30.6591 -11.1399 11.1788 -1.85255 30.6591 -1.85247 -21.5577 GPRESSAVG: 914000 25.7073 -10.8623 30.6618 -11.1977 11.3447 -2.16591 30.8489 -1.37221 -21.8277 TIMING: 914000 CPU: 2378.38, 0.00258064/step Wall: 2378.38, 0.00258064/step, 6.51324 hours remaining, 206.441406 MB of memory in use. ENERGY: 914000 586.5619 1822.0314 1742.5503 103.1198 -212538.4911 18220.1949 0.0000 0.0000 34376.0952 -155687.9375 298.1273 -190064.0327 -155603.3648 298.6677 -88.7322 -55.7983 561124.3995 5.1222 5.0748 PRESSURE: 915000 167.729 -141.379 -70.7354 -141.38 29.0598 44.2392 -70.7366 44.2396 318.307 GPRESSURE: 915000 230.89 -170.929 -44.3384 -193.096 88.1374 55.0786 -75.8937 23.3741 309.699 PRESSAVG: 915000 12.4027 -11.2017 -9.56084 -11.2017 13.1436 -8.03286 -9.56086 -8.03287 -20.1188 GPRESSAVG: 915000 12.5797 -11.2596 -9.48084 -10.8653 13.0379 -7.77306 -9.29735 -8.38635 -20.247 TIMING: 915000 CPU: 2380.96, 0.00257604/step Wall: 2380.96, 0.00257604/step, 6.50091 hours remaining, 206.441406 MB of memory in use. ENERGY: 915000 610.7718 1817.2369 1720.9045 94.0386 -213002.1598 18717.3153 0.0000 0.0000 34415.0140 -155626.8787 298.4648 -190041.8927 -155531.6214 298.2409 171.6985 209.5753 560478.7460 1.8091 1.7902 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 915000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 915000 WRITING COORDINATES TO RESTART FILE AT STEP 915000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 915000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 916000 -143.094 136.072 96.2663 136.074 -9.46443 -153.292 96.2664 -153.294 2.86216 GPRESSURE: 916000 -103.439 140.17 111.709 144.978 35.2571 -187.341 91.5084 -173.223 15.7008 PRESSAVG: 916000 16.1689 -20.7193 16.4414 -20.7192 -27.6774 17.777 16.4414 17.777 23.624 GPRESSAVG: 916000 16.0499 -20.8111 16.2831 -20.7645 -27.8158 17.5523 16.4256 18.1579 23.8016 TIMING: 916000 CPU: 2383.56, 0.00259587/step Wall: 2383.56, 0.00259587/step, 6.55024 hours remaining, 206.441406 MB of memory in use. ENERGY: 916000 624.1396 1748.2374 1714.1554 97.1718 -212246.4723 18120.1518 0.0000 0.0000 34429.4703 -155513.1460 298.5902 -189942.6163 -155424.0396 298.2506 -49.8988 -17.4939 561782.0243 4.0385 4.0119 LDB: ============= START OF LOAD BALANCING ============== 2387.48 LDB: ============== END OF LOAD BALANCING =============== 2387.48 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2387.48 LDB: ============= START OF LOAD BALANCING ============== 2387.74 LDB: Largest compute 5841 load 0.023801 is 19.9% of average load 0.119510 LDB: Average compute 0.001330 is 1.1% of average load 0.119510 LDB: TIME 2387.75 LOAD: AVG 0.11951 MAX 0.161914 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.02 MB LDB: TIME 2387.75 LOAD: AVG 0.11951 MAX 0.161914 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.09 MB LDB: TIME 2387.75 LOAD: AVG 0.11951 MAX 0.161914 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.09 MB LDB: ============== END OF LOAD BALANCING =============== 2387.75 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2387.75 PRESSURE: 917000 -72.7001 70.993 19.3398 70.9933 -111.348 -30.2247 19.3391 -30.2238 3.38104 GPRESSURE: 917000 -31.9291 30.0977 82.8541 66.8652 -111.417 -32.7214 11.87 -128.23 52.809 PRESSAVG: 917000 -11.7717 7.33926 31.2428 7.33924 15.7572 2.19348 31.2429 2.19346 -11.6723 GPRESSAVG: 917000 -11.9331 7.29033 31.1271 7.10234 15.5541 2.48614 31.3348 1.96247 -11.4568 TIMING: 917000 CPU: 2386.15, 0.00259477/step Wall: 2386.15, 0.00259477/step, 6.54675 hours remaining, 204.253906 MB of memory in use. ENERGY: 917000 621.4779 1762.9441 1691.7161 96.6077 -212353.7981 18167.5986 0.0000 0.0000 34435.9928 -155577.4610 298.6468 -190013.4538 -155487.9141 298.4638 -60.2223 -30.1789 560421.1460 -2.5622 -2.6120 PRESSURE: 918000 -86.1046 -66.7849 156.549 -66.7853 -147.614 -156.258 156.549 -156.258 -167.474 GPRESSURE: 918000 -15.1161 -94.1768 123.735 -23.5246 -119.753 -222.278 118.445 -172.484 -154.257 PRESSAVG: 918000 17.1664 5.32956 20.8512 5.32959 -2.49125 -14.5204 20.8511 -14.5204 -24.6885 GPRESSAVG: 918000 17.308 5.52445 20.6478 5.57226 -2.57086 -14.7972 20.9358 -14.3185 -24.8655 TIMING: 918000 CPU: 2388.73, 0.0025824/step Wall: 2388.73, 0.0025824/step, 6.51482 hours remaining, 204.457031 MB of memory in use. ENERGY: 918000 578.9015 1795.7122 1737.0219 87.6644 -211439.9584 17802.4590 0.0000 0.0000 34501.8322 -154936.3672 299.2178 -189438.1994 -154844.9092 299.9141 -133.7311 -96.3755 561790.4694 -3.3378 -3.3761 PRESSURE: 919000 -33.1532 -3.10124 -18.0299 -3.10074 -331.103 -76.8223 -18.0295 -76.8223 51.4404 GPRESSURE: 919000 -1.35288 -15.5377 28.6097 -41.7517 -282.234 18.1704 -142.508 -118.628 65.0535 PRESSAVG: 919000 6.21475 -10.1903 -6.44384 -10.1903 -25.3828 -13.2709 -6.44381 -13.2709 25.4893 GPRESSAVG: 919000 6.02059 -10.1339 -6.1369 -10.0939 -25.0351 -12.6953 -6.78233 -13.2975 25.3126 TIMING: 919000 CPU: 2391.32, 0.00259094/step Wall: 2391.32, 0.00259094/step, 6.53565 hours remaining, 204.457031 MB of memory in use. ENERGY: 919000 645.2617 1791.4501 1724.7279 104.3888 -212368.3955 18151.8498 0.0000 0.0000 34613.2266 -155337.4907 300.1839 -189950.7173 -155241.5145 300.0919 -104.2720 -72.8445 561604.4687 2.1071 2.0994 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 920000 WRITING COORDINATES TO RESTART FILE AT STEP 920000 FINISHED WRITING RESTART COORDINATES PRESSURE: 920000 -27.2843 63.7506 -128.181 63.7507 -103.165 66.109 -128.182 66.1102 -11.9894 GPRESSURE: 920000 19.3856 81.8589 -97.0968 8.00793 -86.7425 9.4263 -100.15 73.9211 13.5408 PRESSAVG: 920000 -12.426 -9.43774 9.41029 -9.43767 -6.91325 4.71013 9.41033 4.71011 20.4784 GPRESSAVG: 920000 -12.1603 -9.52439 9.10882 -9.55565 -7.37115 4.26496 9.59125 5.01852 20.4537 TIMING: 920000 CPU: 2393.93, 0.00260319/step Wall: 2393.93, 0.00260319/step, 6.56581 hours remaining, 204.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 920000 571.1399 1827.6350 1704.1513 109.5257 -212337.9764 18071.9645 0.0000 0.0000 34603.1896 -155450.3703 300.0968 -190053.5599 -155351.0291 298.8286 -47.4796 -17.9387 561707.9241 0.3797 0.3074 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 920000 WRITING VELOCITIES TO RESTART FILE AT STEP 920000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 2397.86 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 2397.86 LDB: =============== DONE WITH MIGRATION ================ 2397.87 LDB: ============= START OF LOAD BALANCING ============== 2398.12 LDB: Largest compute 5841 load 0.022483 is 18.8% of average load 0.119472 LDB: Average compute 0.001335 is 1.1% of average load 0.119472 LDB: TIME 2398.13 LOAD: AVG 0.119472 MAX 0.16366 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.512 MB LDB: TIME 2398.13 LOAD: AVG 0.119472 MAX 0.16366 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.512 MB LDB: TIME 2398.13 LOAD: AVG 0.119472 MAX 0.16366 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.512 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2398.13 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2398.13 PRESSURE: 921000 -182.319 -33.538 5.21963 -33.5372 -226.435 143.183 5.2182 143.182 -241.023 GPRESSURE: 921000 -133.68 -56.4576 76.1988 -22.2731 -247.89 114.556 -1.08766 219.255 -160.902 PRESSAVG: 921000 44.6483 36.5034 -4.35108 36.5035 -44.633 29.7539 -4.3511 29.754 19.4099 GPRESSAVG: 921000 44.6329 36.21 -4.5205 36.3179 -44.452 29.8641 -3.96533 29.3541 19.3979 TIMING: 921000 CPU: 2396.53, 0.00260439/step Wall: 2396.53, 0.00260439/step, 6.56812 hours remaining, 204.953125 MB of memory in use. ENERGY: 921000 592.3607 1798.7644 1723.8229 88.3258 -211838.6915 17824.4247 0.0000 0.0000 34492.9526 -155318.0405 299.1408 -189810.9932 -155218.3718 298.7335 -216.5924 -180.8241 563150.7555 6.4751 6.5263 PRESSURE: 922000 -161.279 35.1993 42.1635 35.1997 88.6542 8.20652 42.162 8.20652 -59.3499 GPRESSURE: 922000 -111.199 0.830269 68.4053 71.5381 126.044 -54.899 26.5995 79.5456 -54.4114 PRESSAVG: 922000 -27.6344 -13.2777 -13.3906 -13.2777 13.2636 9.21335 -13.3906 9.21329 7.78816 GPRESSAVG: 922000 -27.6103 -13.1908 -13.0331 -13.3972 13.4298 8.84648 -13.5648 9.60839 7.66747 TIMING: 922000 CPU: 2399.12, 0.00258659/step Wall: 2399.12, 0.00258659/step, 6.52252 hours remaining, 204.953125 MB of memory in use. ENERGY: 922000 618.2879 1842.4950 1704.8879 106.5793 -211900.3732 18067.4064 0.0000 0.0000 34562.4257 -154998.2910 299.7433 -189560.7167 -154909.3018 299.6820 -43.9914 -13.1890 560532.1442 -2.1942 -2.1710 PRESSURE: 923000 -118.955 -112.898 -73.3601 -112.898 139.781 -154.476 -73.361 -154.475 -172.146 GPRESSURE: 923000 -60.862 -110.259 32.9708 -106.378 174.865 -230.267 -135.516 -41.95 -152.934 PRESSAVG: 923000 -58.0482 29.3151 -9.84205 29.3151 12.5207 26.8082 -9.84207 26.8082 52.3835 GPRESSAVG: 923000 -57.919 29.3776 -10.0631 29.3086 12.1243 26.7811 -9.69161 26.6137 52.7328 TIMING: 923000 CPU: 2401.7, 0.00258255/step Wall: 2401.7, 0.00258255/step, 6.51161 hours remaining, 204.953125 MB of memory in use. ENERGY: 923000 601.8969 1792.7062 1709.1126 98.4408 -212255.6799 18342.2418 0.0000 0.0000 34680.0005 -155031.2811 300.7629 -189711.2816 -154938.3589 300.3220 -50.4401 -12.9769 562331.8200 2.2853 2.3127 PRESSURE: 924000 -20.0504 46.9601 69.2778 46.96 33.1979 152.514 69.2765 152.514 86.9436 GPRESSURE: 924000 69.9822 58.5572 7.23975 21.0894 21.9731 117.404 87.9282 159.608 93.2833 PRESSAVG: 924000 -23.2093 -12.4274 10.2485 -12.4274 27.511 -17.7436 10.2485 -17.7436 -4.72814 GPRESSAVG: 924000 -23.2175 -12.3531 10.211 -12.7611 27.752 -17.814 10.0707 -17.8331 -5.10971 TIMING: 924000 CPU: 2404.28, 0.00257737/step Wall: 2404.28, 0.00257737/step, 6.49784 hours remaining, 204.953125 MB of memory in use. ENERGY: 924000 640.0969 1812.0893 1725.1130 109.8780 -211951.0976 18272.8234 0.0000 0.0000 34367.9259 -155023.1710 298.0565 -189391.0969 -154929.5495 300.1490 33.3637 61.7462 562586.8626 -0.1421 -0.1917 LDB: ============= START OF LOAD BALANCING ============== 2408.21 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 2408.21 LDB: =============== DONE WITH MIGRATION ================ 2408.21 LDB: ============= START OF LOAD BALANCING ============== 2408.47 LDB: Largest compute 5841 load 0.022912 is 19.2% of average load 0.119624 LDB: Average compute 0.001327 is 1.1% of average load 0.119624 LDB: TIME 2408.47 LOAD: AVG 0.119624 MAX 0.165187 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.004 MB LDB: TIME 2408.47 LOAD: AVG 0.119624 MAX 0.165187 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.059 MB LDB: TIME 2408.47 LOAD: AVG 0.119624 MAX 0.165187 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.059 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2408.47 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2408.48 PRESSURE: 925000 -252.463 12.161 -48.6956 12.1602 -216.99 163.704 -48.6951 163.704 -237.284 GPRESSURE: 925000 -226.29 13.6835 -51.12 23.6629 -184.159 120.866 -49.3928 247.8 -195.888 PRESSAVG: 925000 -6.80226 3.66164 -7.43218 3.66166 3.19083 15.6398 -7.43221 15.6398 -21.6506 GPRESSAVG: 925000 -6.92751 3.50654 -6.79833 4.35225 3.04928 15.7358 -7.66213 15.7429 -21.4882 TIMING: 925000 CPU: 2406.87, 0.00259029/step Wall: 2406.87, 0.00259029/step, 6.52968 hours remaining, 207.148438 MB of memory in use. ENERGY: 925000 621.4066 1822.1250 1734.4628 112.1002 -212023.5270 17992.2087 0.0000 0.0000 34524.5590 -155216.6647 299.4149 -189741.2237 -155121.3799 300.3013 -235.5788 -202.1124 562342.1171 -8.4207 -8.4555 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 925000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 925000 WRITING COORDINATES TO RESTART FILE AT STEP 925000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 925000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 926000 -71.1027 -73.9811 -11.6735 -73.9805 -95.6637 9.64951 -11.6734 9.65036 -96.8973 GPRESSURE: 926000 -12.3723 17.0285 -64.2395 -45.9664 -61.3124 -19.2103 60.9205 79.0929 -102.495 PRESSAVG: 926000 -37.9171 -6.66433 -11.5428 -6.66437 40.3085 -2.70903 -11.5428 -2.70911 25.2771 GPRESSAVG: 926000 -37.8031 -6.51074 -12.0543 -7.28763 40.4352 -2.62176 -11.7322 -2.78987 25.1543 TIMING: 926000 CPU: 2409.54, 0.00266656/step Wall: 2409.54, 0.00266656/step, 6.7212 hours remaining, 207.351562 MB of memory in use. ENERGY: 926000 599.8212 1831.2138 1706.9990 92.9021 -211953.0866 18048.4823 0.0000 0.0000 34365.4191 -155308.2492 298.0347 -189673.6683 -155213.2132 299.3432 -87.8879 -58.7265 561791.0257 9.2228 9.2621 PRESSURE: 927000 -86.0371 69.303 -82.8673 69.3034 -272.48 219.795 -82.8684 219.796 -105.25 GPRESSURE: 927000 -98.8575 68.1535 -38.4371 12.2146 -213.717 255.147 -137.208 128.671 -56.6631 PRESSAVG: 927000 -14.8786 -14.272 21.9211 -14.272 7.2163 -14.1519 21.9211 -14.1519 19.6515 GPRESSAVG: 927000 -14.8954 -14.6733 21.6496 -13.6544 7.07098 -14.3767 22.3097 -14.1907 19.6787 TIMING: 927000 CPU: 2412.11, 0.002577/step Wall: 2412.11, 0.002577/step, 6.49475 hours remaining, 207.351562 MB of memory in use. ENERGY: 927000 610.6077 1766.6635 1691.6593 87.8448 -212613.3400 18213.5597 0.0000 0.0000 34788.9487 -155454.0563 301.7078 -190243.0050 -155364.3530 299.7483 -154.5890 -123.0791 562575.8625 3.9964 3.9514 PRESSURE: 928000 42.9646 -41.6718 -1.18089 -41.6713 59.9341 -28.1575 -1.18035 -28.1577 176.858 GPRESSURE: 928000 97.684 11.408 46.4029 -119.614 113.438 78.923 -24.3567 27.2597 150.989 PRESSAVG: 928000 -3.6841 7.89409 11.4967 7.89408 29.9848 -22.8544 11.4967 -22.8543 -4.38466 GPRESSAVG: 928000 -3.75969 8.41066 11.6759 7.17972 30.4926 -22.2576 11.1956 -22.6495 -4.70457 TIMING: 928000 CPU: 2414.69, 0.00257924/step Wall: 2414.69, 0.00257924/step, 6.49967 hours remaining, 207.351562 MB of memory in use. ENERGY: 928000 578.8068 1764.8125 1695.0401 101.8608 -212277.7665 18465.8459 0.0000 0.0000 34288.3979 -155383.0024 297.3668 -189671.4003 -155296.1683 299.1954 93.2521 120.7038 562635.9876 7.3053 7.3428 LDB: ============= START OF LOAD BALANCING ============== 2418.62 LDB: ============== END OF LOAD BALANCING =============== 2418.62 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2418.62 LDB: ============= START OF LOAD BALANCING ============== 2418.88 LDB: Largest compute 5841 load 0.024318 is 20.3% of average load 0.119623 LDB: Average compute 0.001332 is 1.1% of average load 0.119623 LDB: TIME 2418.88 LOAD: AVG 0.119623 MAX 0.164674 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.02 MB LDB: TIME 2418.88 LOAD: AVG 0.119623 MAX 0.164674 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.02 MB LDB: TIME 2418.88 LOAD: AVG 0.119623 MAX 0.164674 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.02 MB LDB: ============== END OF LOAD BALANCING =============== 2418.88 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2418.89 PRESSURE: 929000 -19.565 -103.943 25.5302 -103.942 191.107 205.297 25.5301 205.296 250.566 GPRESSURE: 929000 55.8545 -181.532 5.39285 14.0284 179.85 221.742 30.2013 155.137 286.392 PRESSAVG: 929000 -9.49799 15.2619 22.3738 15.2619 4.57416 16.2606 22.3737 16.2606 16.7679 GPRESSAVG: 929000 -9.18004 14.8805 22.5177 15.5502 3.99892 16.2433 22.6231 16.1927 17.0379 TIMING: 929000 CPU: 2417.28, 0.00259262/step Wall: 2417.28, 0.00259262/step, 6.53268 hours remaining, 207.156250 MB of memory in use. ENERGY: 929000 595.0264 1754.3318 1719.4954 110.9041 -212486.6013 18440.2213 0.0000 0.0000 34594.2582 -155272.3641 300.0193 -189866.6223 -155178.0576 299.6035 140.7025 174.0321 560666.0056 3.9480 3.9523 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 930000 WRITING COORDINATES TO RESTART FILE AT STEP 930000 FINISHED WRITING RESTART COORDINATES PRESSURE: 930000 147.695 -150.988 49.0461 -150.988 -141.623 -63.7218 49.0463 -63.7224 47.0082 GPRESSURE: 930000 163.716 -116.952 104.073 -165.321 -82.6945 5.11628 21.2762 -73.919 69.8295 PRESSAVG: 930000 0.70156 0.299459 -3.28399 0.299485 -27.5892 -5.52017 -3.28399 -5.5202 38.2149 GPRESSAVG: 930000 0.309114 0.437564 -3.52857 0.443425 -27.4099 -5.72005 -3.15537 -5.5293 38.2841 TIMING: 930000 CPU: 2419.87, 0.00258527/step Wall: 2419.87, 0.00258527/step, 6.51345 hours remaining, 207.359375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 930000 599.9496 1791.1934 1746.9841 97.7967 -212151.6706 18284.1164 0.0000 0.0000 34610.4202 -155021.2103 300.1595 -189631.6305 -154930.5109 300.1267 17.6934 50.2836 562461.0180 3.7757 3.7278 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 930000 WRITING VELOCITIES TO RESTART FILE AT STEP 930000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 931000 64.6658 -90.8934 -72.1309 -90.8924 241.519 46.8449 -72.1308 46.8431 -67.0379 GPRESSURE: 931000 43.6165 -90.3237 -49.5405 -93.2784 292.56 -0.177987 -84.9981 64.4772 3.58254 PRESSAVG: 931000 1.52648 -19.6241 -15.818 -19.6242 -18.7677 -16.6758 -15.8179 -16.6759 30.4693 GPRESSAVG: 931000 1.63893 -19.3039 -15.4167 -19.7769 -18.9712 -16.7662 -16.2751 -16.4142 30.5584 TIMING: 931000 CPU: 2422.45, 0.0025809/step Wall: 2422.45, 0.0025809/step, 6.50173 hours remaining, 207.363281 MB of memory in use. ENERGY: 931000 596.8822 1837.6992 1734.0021 102.2346 -212563.3614 18636.6622 0.0000 0.0000 34513.4517 -155142.4293 299.3186 -189655.8810 -155049.2401 300.3232 79.7157 113.2532 563997.1625 4.4093 4.4087 PRESSURE: 932000 -215.288 126.996 -3.09981 126.996 -10.5726 -199.439 -3.09995 -199.437 82.6629 GPRESSURE: 932000 -129.33 98.4429 20.1242 170.31 9.53469 -228.022 14.2105 -244.11 79.5963 PRESSAVG: 932000 -11.2897 -6.98947 -20.2283 -6.98948 -33.7009 8.64497 -20.2283 8.64497 36.77 GPRESSAVG: 932000 -11.1836 -7.17093 -20.3871 -6.81385 -33.7515 8.49867 -19.8823 8.77956 36.6433 TIMING: 932000 CPU: 2425.02, 0.0025686/step Wall: 2425.02, 0.0025686/step, 6.47003 hours remaining, 207.363281 MB of memory in use. ENERGY: 932000 628.1393 1708.1512 1726.6460 109.7174 -212530.8946 18491.4599 0.0000 0.0000 34545.3943 -155321.3866 299.5956 -189866.7809 -155232.5348 299.1529 -47.7327 -13.3996 562398.8368 -2.7402 -2.7639 LDB: ============= START OF LOAD BALANCING ============== 2428.95 LDB: ============== END OF LOAD BALANCING =============== 2428.95 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2428.95 LDB: ============= START OF LOAD BALANCING ============== 2429.21 LDB: Largest compute 5841 load 0.022630 is 18.9% of average load 0.119564 LDB: Average compute 0.001337 is 1.1% of average load 0.119564 LDB: TIME 2429.21 LOAD: AVG 0.119564 MAX 0.162582 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.23 MB LDB: TIME 2429.21 LOAD: AVG 0.119564 MAX 0.162582 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.23 MB LDB: TIME 2429.21 LOAD: AVG 0.119564 MAX 0.162582 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.23 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2429.21 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2429.22 PRESSURE: 933000 -308.492 44.063 -19.1825 44.0638 -213.15 -250.786 -19.1817 -250.784 1.64166 GPRESSURE: 933000 -235.957 54.8989 -75.6073 -38.6453 -177.14 -222.749 15.9308 -205.137 -8.01524 PRESSAVG: 933000 -20.1089 11.576 -0.154602 11.5761 13.0322 -22.6465 -0.154608 -22.6464 17.2387 GPRESSAVG: 933000 -19.9892 11.5528 -0.118096 11.6252 13.0171 -22.071 -0.37801 -23.2813 17.1275 TIMING: 933000 CPU: 2427.61, 0.00258764/step Wall: 2427.61, 0.00258764/step, 6.51727 hours remaining, 205.484375 MB of memory in use. ENERGY: 933000 649.3729 1795.5611 1742.5136 98.8104 -212110.0360 17974.6869 0.0000 0.0000 34777.9788 -155071.1123 301.6127 -189849.0911 -154974.7024 299.8678 -173.3336 -140.3707 562162.7518 3.3873 3.3851 PRESSURE: 934000 208.257 40.6925 48.1814 40.6916 14.6386 -132.298 48.1822 -132.296 -136.856 GPRESSURE: 934000 254.813 54.9475 84.0039 -26.7937 32.8504 -73.5934 68.9293 -176.782 -99.7601 PRESSAVG: 934000 -27.2863 13.8907 16.9089 13.8907 25.1907 0.660626 16.9088 0.66062 12.6309 GPRESSAVG: 934000 -27.3579 14.015 17.2915 13.8007 25.3857 0.5263 16.8984 0.976984 12.4799 TIMING: 934000 CPU: 2430.18, 0.00257001/step Wall: 2430.18, 0.00257001/step, 6.47214 hours remaining, 205.761719 MB of memory in use. ENERGY: 934000 555.8143 1775.7048 1732.8717 108.0884 -212356.0911 18272.5596 0.0000 0.0000 34471.9897 -155439.0625 298.9590 -189911.0522 -155347.7544 299.6524 28.6799 62.6346 562521.6471 3.5118 3.5026 PRESSURE: 935000 -7.32859 -12.4932 -36.8745 -12.4939 80.7752 -55.5449 -36.875 -55.546 -3.07807 GPRESSURE: 935000 29.474 -44.1392 -33.4352 -31.8752 116.48 16.9037 -32.1678 -13.0757 32.6402 PRESSAVG: 935000 -24.2081 -22.7408 16.2389 -22.7408 26.0901 6.784 16.2389 6.78399 7.32046 GPRESSAVG: 935000 -24.1133 -22.5852 15.5448 -22.9629 25.7747 6.80936 16.3875 6.53904 7.50076 TIMING: 935000 CPU: 2432.75, 0.00257606/step Wall: 2432.75, 0.00257606/step, 6.48667 hours remaining, 205.761719 MB of memory in use. ENERGY: 935000 600.3537 1835.6524 1734.1663 94.5999 -212107.3506 18249.1314 0.0000 0.0000 34585.0958 -155008.3512 299.9399 -189593.4470 -154919.4359 299.8083 23.4562 59.5313 561272.6465 3.0675 3.0541 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 935000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 935000 WRITING COORDINATES TO RESTART FILE AT STEP 935000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 935000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 936000 -81.1622 -208.613 -138.312 -208.611 54.26 156.539 -138.312 156.539 216.901 GPRESSURE: 936000 -36.157 -89.2148 -90.344 -162.492 105.405 174.822 -104.62 182.918 218.228 PRESSAVG: 936000 27.2922 0.539276 1.13611 0.53927 -32.7787 28.9512 1.13611 28.9512 -1.97665 GPRESSAVG: 936000 27.3337 0.659084 1.40341 0.961997 -32.7357 28.5112 0.908029 28.8867 -2.16662 TIMING: 936000 CPU: 2435.34, 0.00259001/step Wall: 2435.34, 0.00259001/step, 6.52106 hours remaining, 205.761719 MB of memory in use. ENERGY: 936000 575.5297 1786.5825 1774.9112 94.9373 -212228.5581 18518.4527 0.0000 0.0000 34624.4523 -154853.6924 300.2812 -189478.1447 -154764.9060 299.9560 63.3329 95.8254 563404.1743 -2.4877 -2.5229 LDB: ============= START OF LOAD BALANCING ============== 2439.27 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 2439.27 LDB: =============== DONE WITH MIGRATION ================ 2439.27 LDB: ============= START OF LOAD BALANCING ============== 2439.53 LDB: Largest compute 5841 load 0.021713 is 18.2% of average load 0.119601 LDB: Average compute 0.001336 is 1.1% of average load 0.119601 LDB: TIME 2439.53 LOAD: AVG 0.119601 MAX 0.163747 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.762 MB LDB: TIME 2439.54 LOAD: AVG 0.119601 MAX 0.163747 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.969 MB LDB: TIME 2439.54 LOAD: AVG 0.119601 MAX 0.163747 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.969 MB LDB: ============== END OF LOAD BALANCING =============== 2439.54 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2439.54 PRESSURE: 937000 121.933 -21.4453 -28.6253 -21.4463 -117.629 64.4718 -28.6255 64.4728 -46.2496 GPRESSURE: 937000 134.192 -97.9772 17.459 76.0962 -48.7329 1.09677 -59.8465 56.9475 -21.6851 PRESSAVG: 937000 12.2619 5.28642 -12.3012 5.28641 -33.6667 28.3349 -12.3011 28.3349 19.3902 GPRESSAVG: 937000 12.2583 4.71897 -12.4488 5.07084 -33.9517 28.4561 -12.2932 28.321 19.3832 TIMING: 937000 CPU: 2437.94, 0.00259657/step Wall: 2437.94, 0.00259657/step, 6.53687 hours remaining, 205.558594 MB of memory in use. ENERGY: 937000 622.9866 1805.6836 1728.4420 100.3721 -212065.9488 18060.1036 0.0000 0.0000 34585.9291 -155162.4317 299.9471 -189748.3608 -155063.7442 300.2347 -13.9817 21.2578 559570.3697 -0.6715 -0.7701 PRESSURE: 938000 -261.63 -61.2586 -1.66976 -61.2584 -190.092 13.6855 -1.67002 13.6858 -359.208 GPRESSURE: 938000 -164.943 -89.506 -22.1084 -62.6638 -169.69 15.7722 -0.0902205 60.0033 -389.376 PRESSAVG: 938000 2.77798 -1.51007 24.1282 -1.51009 -8.62774 -2.91878 24.1283 -2.91872 -17.049 GPRESSAVG: 938000 2.81882 -1.09704 24.5103 -1.36365 -8.52174 -2.90844 23.688 -2.66018 -16.9291 TIMING: 938000 CPU: 2440.53, 0.00258805/step Wall: 2440.53, 0.00258805/step, 6.51469 hours remaining, 205.757812 MB of memory in use. ENERGY: 938000 610.5187 1795.0707 1747.9611 99.9316 -212026.0634 17972.4611 0.0000 0.0000 34577.5001 -155222.6200 299.8740 -189800.1201 -155125.0068 299.4008 -270.3100 -241.3365 562886.6816 -7.6329 -7.5440 PRESSURE: 939000 176.664 -32.7746 73.1953 -32.7743 -91.1028 77.3499 73.1945 77.351 40.4912 GPRESSURE: 939000 169.911 -23.6961 96.4845 70.4718 -83.3889 129.277 36.9428 -4.77212 141.995 PRESSAVG: 939000 -11.521 15.8391 10.9992 15.8391 12.3348 -12.6774 10.9992 -12.6774 2.27681 GPRESSAVG: 939000 -11.3608 15.3551 10.625 16.0079 12.0502 -12.5417 11.1418 -13.1135 2.38643 TIMING: 939000 CPU: 2443.11, 0.00258237/step Wall: 2443.11, 0.00258237/step, 6.49967 hours remaining, 205.757812 MB of memory in use. ENERGY: 939000 563.2922 1764.3308 1745.8356 98.6676 -212070.4109 18352.5784 0.0000 0.0000 34491.0457 -155054.6607 299.1242 -189545.7063 -154965.1089 300.0765 42.0175 76.1723 562548.2507 1.0302 1.0253 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 940000 WRITING COORDINATES TO RESTART FILE AT STEP 940000 FINISHED WRITING RESTART COORDINATES PRESSURE: 940000 87.2701 105.917 -65.4105 105.918 -186.924 62.8947 -65.4095 62.8944 9.02898 GPRESSURE: 940000 131.005 105.108 4.15241 89.439 -97.7542 1.62489 -17.7577 38.5326 -15.2131 PRESSAVG: 940000 32.9557 4.45567 -41.8948 4.4557 -0.869833 5.03562 -41.8948 5.03562 -12.3505 GPRESSAVG: 940000 32.8821 4.81144 -41.8437 4.14268 -0.50495 5.20017 -41.0947 5.45745 -12.5931 TIMING: 940000 CPU: 2445.82, 0.00271249/step Wall: 2445.82, 0.00271249/step, 6.82644 hours remaining, 205.757812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 940000 608.8730 1825.3479 1723.9985 109.5702 -212164.4656 18264.6376 0.0000 0.0000 34227.0891 -155404.9493 296.8351 -189632.0384 -155308.1905 299.4782 -30.2082 6.0124 561988.5764 6.5785 6.5947 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 940000 WRITING VELOCITIES TO RESTART FILE AT STEP 940000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 2449.76 LDB: ============== END OF LOAD BALANCING =============== 2449.76 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2449.76 LDB: ============= START OF LOAD BALANCING ============== 2450.02 LDB: Largest compute 5841 load 0.023161 is 19.4% of average load 0.119569 LDB: Average compute 0.001334 is 1.1% of average load 0.119569 LDB: TIME 2450.02 LOAD: AVG 0.119569 MAX 0.162297 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.434 MB LDB: TIME 2450.02 LOAD: AVG 0.119569 MAX 0.162297 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.586 MB LDB: TIME 2450.02 LOAD: AVG 0.119569 MAX 0.162297 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.586 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2450.02 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2450.03 PRESSURE: 941000 -61.6125 70.2876 -20.7775 70.2881 -49.2287 -191.604 -20.7779 -191.604 31.1126 GPRESSURE: 941000 -34.5029 110.972 1.83266 95.5415 26.633 -149.486 -64.6106 -203.855 11.6226 PRESSAVG: 941000 26.0241 -30.2659 -15.1107 -30.2659 -12.8012 3.68544 -15.1107 3.68549 1.65402 GPRESSAVG: 941000 26.1573 -30.52 -14.9815 -30.1833 -13.0218 3.6962 -15.7087 3.5333 1.92732 TIMING: 941000 CPU: 2448.43, 0.00260691/step Wall: 2448.43, 0.00260691/step, 6.55999 hours remaining, 207.683594 MB of memory in use. ENERGY: 941000 605.7929 1793.4316 1728.7337 101.1053 -212387.7795 18212.8573 0.0000 0.0000 34461.7327 -155484.1260 298.8700 -189945.8588 -155395.7079 298.6396 -26.5762 1.2509 560992.0406 4.9590 5.0209 PRESSURE: 942000 74.5581 8.84301 122.119 8.84275 -80.5138 -11.3028 122.119 -11.3018 81.0151 GPRESSURE: 942000 72.6717 -19.1287 119.004 60.2006 -5.39185 -49.9934 159.928 18.6302 106.711 PRESSAVG: 942000 7.21565 -3.21726 9.89601 -3.21728 -0.411167 -15.5039 9.89599 -15.5039 10.9357 GPRESSAVG: 942000 7.22658 -3.15966 9.89888 -3.71316 -0.303614 -16.0269 9.71637 -15.0308 10.8246 TIMING: 942000 CPU: 2451.01, 0.00257994/step Wall: 2451.01, 0.00257994/step, 6.49143 hours remaining, 207.667969 MB of memory in use. ENERGY: 942000 627.7339 1730.4845 1758.9253 99.0279 -212529.4185 18470.4814 0.0000 0.0000 34321.8262 -155520.9394 297.6567 -189842.7656 -155428.5526 299.1710 25.0198 57.9970 561855.1796 5.9134 5.9159 PRESSURE: 943000 174.945 -204.562 -4.92847 -204.562 -15.8707 -39.8811 -4.92949 -39.8812 40.191 GPRESSURE: 943000 181.949 -211.425 -25.3788 -165.252 13.3752 -27.0744 22.1025 -133.176 98.8422 PRESSAVG: 943000 4.30629 2.39514 22.3332 2.3951 -23.4987 -12.889 22.3332 -12.889 8.68141 GPRESSAVG: 943000 4.64005 2.98134 22.2638 2.47537 -23.6562 -12.4006 22.3075 -13.6265 8.58201 TIMING: 943000 CPU: 2453.59, 0.00257901/step Wall: 2453.59, 0.00257901/step, 6.48836 hours remaining, 207.683594 MB of memory in use. ENERGY: 943000 608.8537 1798.8618 1697.7381 109.0466 -212480.8338 18507.0235 0.0000 0.0000 34362.3170 -155396.9931 298.0078 -189759.3101 -155298.5914 299.4435 66.4216 98.0554 562144.5131 -3.5037 -3.4780 PRESSURE: 944000 -43.5565 -48.0245 -123.637 -48.0239 323.103 -101.51 -123.638 -101.51 -123.608 GPRESSURE: 944000 -2.43218 -47.4651 -84.7273 -58.275 318.086 -112.367 -260.15 -120.485 -75.2515 PRESSAVG: 944000 -6.7332 -31.4044 -18.533 -31.4044 7.68922 -14.6779 -18.533 -14.6779 1.2424 GPRESSAVG: 944000 -6.53067 -31.8283 -18.7887 -31.1512 7.68785 -14.9557 -18.4474 -14.0866 1.24611 TIMING: 944000 CPU: 2456.16, 0.00257554/step Wall: 2456.16, 0.00257554/step, 6.47891 hours remaining, 207.683594 MB of memory in use. ENERGY: 944000 604.0376 1797.0966 1736.7637 97.2206 -212363.4588 18416.2728 0.0000 0.0000 34434.6849 -155277.3825 298.6354 -189712.0675 -155186.3674 298.3049 51.9796 80.1342 562456.8460 0.7328 0.8011 LDB: ============= START OF LOAD BALANCING ============== 2460.09 LDB: ============== END OF LOAD BALANCING =============== 2460.09 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2460.09 LDB: ============= START OF LOAD BALANCING ============== 2460.35 LDB: Largest compute 5840 load 0.021219 is 17.7% of average load 0.119617 LDB: Average compute 0.001334 is 1.1% of average load 0.119617 LDB: TIME 2460.36 LOAD: AVG 0.119617 MAX 0.16744 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.312 MB LDB: TIME 2460.36 LOAD: AVG 0.119617 MAX 0.16744 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.461 MB LDB: TIME 2460.36 LOAD: AVG 0.119617 MAX 0.16744 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.461 MB LDB: ============== END OF LOAD BALANCING =============== 2460.36 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2460.36 PRESSURE: 945000 -201.293 30.8419 -56.1089 30.8432 -293.04 59.0393 -56.1085 59.038 87.7327 GPRESSURE: 945000 -134.612 -58.4682 -141.248 40.633 -220.927 64.4747 -38.1629 59.4062 44.3566 PRESSAVG: 945000 -20.2066 0.636458 5.96792 0.636507 10.6602 6.27683 5.96787 6.27686 4.52206 GPRESSAVG: 945000 -20.3685 0.620673 6.43036 0.339453 10.9035 6.47961 6.10128 6.24053 4.21642 TIMING: 945000 CPU: 2458.76, 0.00259956/step Wall: 2458.76, 0.00259956/step, 6.53861 hours remaining, 207.910156 MB of memory in use. ENERGY: 945000 584.9105 1782.1822 1708.4705 101.5435 -211988.8027 17990.1961 0.0000 0.0000 34479.9802 -155341.5197 299.0283 -189821.4999 -155237.7470 299.2433 -135.5333 -103.7275 562029.0420 -1.6748 -1.7495 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 945000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 945000 WRITING COORDINATES TO RESTART FILE AT STEP 945000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 945000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 946000 -159.867 115.482 36.9601 115.481 -21.3626 49.7556 36.9601 49.756 -296.037 GPRESSURE: 946000 -65.0271 27.7549 -6.77125 136.442 -23.7325 52.0545 -47.8807 39.5154 -281.981 PRESSAVG: 946000 32.8102 4.81789 -23.8068 4.8179 -35.3055 -3.20749 -23.8068 -3.20751 -13.5993 GPRESSAVG: 946000 32.6006 4.60917 -23.9091 5.41211 -35.2967 -3.15866 -24.0515 -2.90254 -13.5443 TIMING: 946000 CPU: 2461.36, 0.00259724/step Wall: 2461.36, 0.00259724/step, 6.53207 hours remaining, 208.183594 MB of memory in use. ENERGY: 946000 610.6440 1731.2036 1707.7142 91.3917 -211817.7736 18111.3015 0.0000 0.0000 34461.2442 -155104.2744 298.8658 -189565.5186 -155008.7063 299.6204 -159.0888 -123.5802 564256.0758 -5.3649 -5.4135 PRESSURE: 947000 -40.541 63.021 31.0937 63.0204 -235.302 30.9183 31.0937 30.9193 -224.919 GPRESSURE: 947000 -74.4623 118.785 56.6194 43.9423 -137.413 36.6345 64.333 -6.43086 -185.955 PRESSAVG: 947000 -10.1031 -23.3841 -15.6191 -23.384 9.43082 22.8914 -15.6192 22.8914 5.22874 GPRESSAVG: 947000 -10.0558 -22.8944 -15.6106 -23.4882 9.27728 23.2465 -15.8722 22.1598 5.40752 TIMING: 947000 CPU: 2463.93, 0.00257316/step Wall: 2463.93, 0.00257316/step, 6.47079 hours remaining, 208.183594 MB of memory in use. ENERGY: 947000 600.6415 1828.3255 1717.4340 103.5609 -211876.5810 17995.7345 0.0000 0.0000 34519.8655 -155111.0190 299.3742 -189630.8846 -155020.9882 300.2842 -166.9206 -132.6102 562755.3926 1.5188 1.5430 PRESSURE: 948000 -33.2246 -170.668 -47.7658 -170.668 -285.631 -25.9864 -47.7644 -25.9862 -124.604 GPRESSURE: 948000 41.4005 -169.011 -1.59933 -232.001 -243.93 -26.6042 -38.1316 -28.1197 -146.486 PRESSAVG: 948000 5.07712 -8.29006 25.4084 -8.29001 -18.231 -5.65404 25.4084 -5.65401 26.2811 GPRESSAVG: 948000 5.20403 -8.26031 25.3975 -8.72296 -17.7831 -5.77407 25.9711 -5.53126 25.848 TIMING: 948000 CPU: 2466.52, 0.0025825/step Wall: 2466.52, 0.0025825/step, 6.49354 hours remaining, 208.195312 MB of memory in use. ENERGY: 948000 610.2872 1777.9560 1726.3196 102.5515 -212380.0230 18191.2229 0.0000 0.0000 34687.6583 -155284.0277 300.8294 -189971.6859 -155197.3244 299.4617 -147.8198 -116.3386 561827.7000 4.3758 4.4230 LDB: ============= START OF LOAD BALANCING ============== 2470.44 LDB: ============== END OF LOAD BALANCING =============== 2470.44 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2470.45 LDB: ============= START OF LOAD BALANCING ============== 2470.7 LDB: Largest compute 5841 load 0.020403 is 17.1% of average load 0.119608 LDB: Average compute 0.001331 is 1.1% of average load 0.119608 LDB: TIME 2470.71 LOAD: AVG 0.119608 MAX 0.164135 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.562 MB LDB: TIME 2470.71 LOAD: AVG 0.119608 MAX 0.164135 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.766 MB LDB: TIME 2470.71 LOAD: AVG 0.119608 MAX 0.164135 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.766 MB LDB: ============== END OF LOAD BALANCING =============== 2470.71 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2470.71 PRESSURE: 949000 -135.487 126.372 -30.2513 126.372 86.051 23.0919 -30.252 23.0911 -168.469 GPRESSURE: 949000 -128.341 95.9161 -32.7317 115.212 139.875 78.0517 -32.5055 -81.2398 -126.517 PRESSAVG: 949000 6.50691 -9.257 -8.49725 -9.25702 -4.06419 -7.92504 -8.49723 -7.92505 -12.3183 GPRESSAVG: 949000 6.50802 -9.60636 -8.91716 -9.08024 -4.14443 -8.22491 -7.91736 -7.57735 -12.3373 TIMING: 949000 CPU: 2469.11, 0.00259306/step Wall: 2469.11, 0.00259306/step, 6.51938 hours remaining, 205.875000 MB of memory in use. ENERGY: 949000 616.3329 1780.2346 1728.6289 113.1273 -212196.9005 18180.5571 0.0000 0.0000 34608.6269 -155169.3928 300.1440 -189778.0197 -155071.8483 300.0949 -72.6347 -38.3277 560487.5810 -3.2919 -3.3246 PRESSURE: 950000 184.481 148.585 -40.2721 148.586 -92.8087 57.2283 -40.2725 57.2279 -288.363 GPRESSURE: 950000 258.446 103.45 -103.893 135.924 -72.6542 164.41 -5.84038 -4.4764 -288.267 PRESSAVG: 950000 -16.1636 9.76246 14.0878 9.76245 19.2564 27.6421 14.0878 27.6421 2.26469 GPRESSAVG: 950000 -16.3046 10.0394 14.1712 10.0722 19.0768 27.9382 13.6334 27.6015 2.72726 TIMING: 950000 CPU: 2471.69, 0.00257819/step Wall: 2471.69, 0.00257819/step, 6.48128 hours remaining, 205.980469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 950000 641.5919 1797.4744 1733.3597 107.0610 -212130.9659 18351.7909 0.0000 0.0000 34409.5199 -155090.1681 298.4172 -189499.6880 -154996.5942 299.7173 -65.5635 -34.1582 562259.4828 1.7858 1.8331 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 950000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 950000 WRITING COORDINATES TO RESTART FILE AT STEP 950000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 950000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 951000 -42.7422 -70.5009 24.2516 -70.5015 71.2422 86.0625 24.2525 86.0624 93.4821 GPRESSURE: 951000 -19.822 -104.249 -26.4861 -35.9011 98.4749 115.148 2.6158 179.951 143.319 PRESSAVG: 951000 -26.2659 -10.885 -7.17311 -10.885 38.8069 -1.37842 -7.17314 -1.37842 -12.6345 GPRESSAVG: 951000 -25.9393 -10.6747 -7.2489 -11.0398 38.618 -1.91303 -6.82857 -1.19193 -12.9409 TIMING: 951000 CPU: 2474.29, 0.00259823/step Wall: 2474.29, 0.00259823/step, 6.53094 hours remaining, 205.980469 MB of memory in use. ENERGY: 951000 630.5082 1735.6430 1702.3837 97.2273 -212239.5061 18322.1167 0.0000 0.0000 34535.5848 -155216.0425 299.5105 -189751.6273 -155123.3802 299.5569 40.6607 73.9907 562031.4899 -0.0312 -0.0874 PRESSURE: 952000 -161.788 -197.83 -127.122 -197.83 -139.033 -42.9693 -127.122 -42.9696 35.9929 GPRESSURE: 952000 -96.6173 -225.545 -138.287 -149.419 -97.4921 -10.2802 -35.2469 -39.4022 34.5953 PRESSAVG: 952000 6.26445 1.77544 10.305 1.77541 -8.47111 4.0856 10.3051 4.08563 2.76062 GPRESSAVG: 952000 6.27818 1.80582 10.1103 1.5833 -8.49751 4.78153 9.9901 3.56345 2.74947 TIMING: 952000 CPU: 2476.86, 0.00257409/step Wall: 2476.86, 0.00257409/step, 6.46954 hours remaining, 206.000000 MB of memory in use. ENERGY: 952000 622.1345 1814.8404 1706.3174 86.6624 -212432.8062 18376.9522 0.0000 0.0000 34493.8796 -155332.0197 299.1488 -189825.8992 -155245.3318 299.6158 -88.2760 -53.1714 562254.1675 0.1847 0.1767 LDB: ============= START OF LOAD BALANCING ============== 2480.79 LDB: ============== END OF LOAD BALANCING =============== 2480.79 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2480.79 LDB: ============= START OF LOAD BALANCING ============== 2481.05 LDB: Largest compute 5828 load 0.020462 is 17.1% of average load 0.119664 LDB: Average compute 0.001328 is 1.1% of average load 0.119664 LDB: TIME 2481.05 LOAD: AVG 0.119664 MAX 0.164292 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.883 MB LDB: TIME 2481.05 LOAD: AVG 0.119664 MAX 0.164292 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.883 MB LDB: TIME 2481.05 LOAD: AVG 0.119664 MAX 0.164292 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.883 MB LDB: ============== END OF LOAD BALANCING =============== 2481.05 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2481.06 PRESSURE: 953000 248.867 29.4443 24.5503 29.4442 273.044 -75.8072 24.5507 -75.8066 -150.242 GPRESSURE: 953000 263.131 50.8321 -7.93147 88.4515 303.279 -104.048 63.9234 -105.541 -94.409 PRESSAVG: 953000 -14.86 -14.5633 20.5988 -14.5633 -15.8098 10.9499 20.5987 10.95 18.8379 GPRESSAVG: 953000 -14.7701 -14.8322 20.822 -14.1217 -15.8823 10.601 20.8135 11.5434 18.9312 TIMING: 953000 CPU: 2479.46, 0.00259825/step Wall: 2479.46, 0.00259825/step, 6.52955 hours remaining, 206.625000 MB of memory in use. ENERGY: 953000 580.8975 1833.0755 1693.8644 98.6940 -212786.9437 18448.4501 0.0000 0.0000 34698.9389 -155433.0232 300.9272 -190131.9622 -155335.3383 299.9489 123.8899 157.3336 561982.7637 -3.9440 -3.9070 PRESSURE: 954000 -126.903 118.56 25.0197 118.561 -77.2609 77.047 25.0201 77.048 68.055 GPRESSURE: 954000 -67.7981 123.446 67.4014 137.379 -54.8185 83.9788 55.2037 118.415 100.06 PRESSAVG: 954000 -35.584 -18.1991 -2.4932 -18.1991 24.6185 11.5934 -2.49316 11.5934 0.833374 GPRESSAVG: 954000 -35.6926 -18.0091 -2.31525 -18.2971 24.7758 11.3284 -2.79521 11.5017 0.879001 TIMING: 954000 CPU: 2482.04, 0.00258526/step Wall: 2482.04, 0.00258526/step, 6.49619 hours remaining, 206.625000 MB of memory in use. ENERGY: 954000 595.6413 1757.4485 1717.3216 110.3692 -212327.9324 18442.7680 0.0000 0.0000 34445.4812 -155258.9027 298.7291 -189704.3839 -155163.4878 298.9532 -45.3698 -7.5188 563816.1335 -3.3774 -3.3459 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 955000 WRITING COORDINATES TO RESTART FILE AT STEP 955000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 955000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 955000 61.5208 -74.5694 163.639 -74.5693 99.3748 -6.0267 163.64 -6.02554 172.205 GPRESSURE: 955000 57.8621 -148.38 160.954 -62.1758 179.665 -20.3084 179.226 -31.6553 202.242 PRESSAVG: 955000 20.7244 -20.42 -15.168 -20.42 0.483985 36.1929 -15.168 36.1929 -22.5338 GPRESSAVG: 955000 20.6384 -20.4765 -15.491 -20.7699 0.325442 36.3532 -14.9532 35.8318 -22.315 TIMING: 955000 CPU: 2484.72, 0.00267286/step Wall: 2484.72, 0.00267286/step, 6.71556 hours remaining, 206.750000 MB of memory in use. ENERGY: 955000 574.0998 1787.0269 1711.2178 97.5518 -212702.8316 18533.0150 0.0000 0.0000 34648.1687 -155351.7515 300.4869 -189999.9203 -155254.9289 299.1136 111.0336 146.5897 562444.6962 -0.4418 -0.4504 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 955000 PRESSURE: 956000 -140.888 105.362 -38.3567 105.362 309.209 -59.3096 -38.3574 -59.3093 -117.673 GPRESSURE: 956000 -32.3671 152.019 -23.6787 94.2484 278.913 -9.03848 -50.2715 -40.2974 -98.9 PRESSAVG: 956000 14.3268 -9.408 -26.8667 -9.40803 -18.8598 5.20315 -26.8667 5.20316 -0.0177782 GPRESSAVG: 956000 14.5074 -9.77087 -27.0022 -9.25132 -18.6937 5.7248 -27.1926 5.23949 -0.128696 TIMING: 956000 CPU: 2487.3, 0.00258585/step Wall: 2487.3, 0.00258585/step, 6.49624 hours remaining, 206.750000 MB of memory in use. ENERGY: 956000 585.7144 1771.5648 1739.5801 98.3086 -212519.5431 18451.0902 0.0000 0.0000 34550.0591 -155323.2259 299.6360 -189873.2850 -155225.4941 299.5949 16.8826 49.2154 562532.8102 -1.5169 -1.4383 LDB: ============= START OF LOAD BALANCING ============== 2491.23 LDB: ============== END OF LOAD BALANCING =============== 2491.23 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2491.23 LDB: ============= START OF LOAD BALANCING ============== 2491.49 LDB: Largest compute 5840 load 0.021458 is 17.9% of average load 0.119609 LDB: Average compute 0.001331 is 1.1% of average load 0.119609 LDB: TIME 2491.5 LOAD: AVG 0.119609 MAX 0.16517 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.707 MB LDB: TIME 2491.5 LOAD: AVG 0.119609 MAX 0.16517 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.707 MB LDB: TIME 2491.5 LOAD: AVG 0.119609 MAX 0.16517 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.707 MB LDB: ============== END OF LOAD BALANCING =============== 2491.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2491.5 PRESSURE: 957000 21.5565 112.232 -7.25849 112.232 -138.55 114.044 -7.25837 114.043 -175.449 GPRESSURE: 957000 0.331255 133.242 -12.1901 97.5387 -113.723 78.9411 -54.1141 130.163 -80.3408 PRESSAVG: 957000 -42.0683 2.1493 -8.27988 2.14927 41.1189 7.50877 -8.27989 7.50874 -0.498191 GPRESSAVG: 957000 -42.2015 2.67426 -8.0927 1.88002 40.9842 7.51843 -8.31307 6.99512 -0.319498 TIMING: 957000 CPU: 2489.9, 0.00260055/step Wall: 2489.9, 0.00260055/step, 6.53244 hours remaining, 205.796875 MB of memory in use. ENERGY: 957000 609.1718 1837.0838 1722.0577 98.7989 -211897.7441 17990.6956 0.0000 0.0000 34499.6467 -155140.2895 299.1988 -189639.9362 -155051.3331 298.9866 -97.4810 -64.5773 562482.5174 -0.4825 -0.5123 PRESSURE: 958000 32.4135 7.92177 110.526 7.9219 -6.61956 -27.4857 110.527 -27.4841 -218.537 GPRESSURE: 958000 73.6972 -32.5486 35.3146 -14.7498 17.2695 -32.7844 45.6633 -23.8585 -169.97 PRESSAVG: 958000 -12.7027 38.5096 -17.5036 38.5096 14.0999 -9.99861 -17.5036 -9.99861 -4.7103 GPRESSAVG: 958000 -12.8772 38.4523 -17.5188 38.5301 14.1811 -9.97903 -17.7452 -9.82095 -4.41685 TIMING: 958000 CPU: 2492.49, 0.0025901/step Wall: 2492.49, 0.00259009/step, 6.50546 hours remaining, 206.000000 MB of memory in use. ENERGY: 958000 609.1579 1798.1856 1701.2339 103.1511 -211936.2880 18142.3367 0.0000 0.0000 34480.6544 -155101.5685 299.0341 -189582.2229 -155009.7436 299.5760 -64.2476 -26.3343 562261.5310 -1.1044 -1.0376 PRESSURE: 959000 -456.484 62.0998 -45.6867 62.0992 -60.3024 -42.2996 -45.6871 -42.2994 -266.031 GPRESSURE: 959000 -433.553 79.5367 22.7065 14.0271 -57.1788 -65.2081 -102.79 -86.5428 -202.003 PRESSAVG: 959000 28.686 7.53614 -24.6377 7.53611 0.5691 -11.5578 -24.6377 -11.5578 -23.6545 GPRESSAVG: 959000 28.7581 7.20486 -24.7931 7.73939 0.670479 -11.6628 -24.356 -11.2847 -23.7443 TIMING: 959000 CPU: 2495.07, 0.00257615/step Wall: 2495.07, 0.00257615/step, 6.46972 hours remaining, 206.000000 MB of memory in use. ENERGY: 959000 594.0514 1790.7467 1699.2881 89.5576 -211449.8612 17683.6423 0.0000 0.0000 34637.5181 -154955.0570 300.3945 -189592.5751 -154859.7471 300.2460 -260.9392 -230.9116 562179.6370 1.8669 1.8947 PRESSURE: 960000 -213.69 -85.3526 18.0674 -85.3529 196.503 -32.541 18.0685 -32.5402 -80.0679 GPRESSURE: 960000 -174.164 3.73436 4.1036 -141.213 219.923 -5.46531 33.9763 -58.3937 -46.039 PRESSAVG: 960000 -20.4208 -9.92547 22.3775 -9.92546 11.3295 20.3653 22.3774 20.3653 0.00592805 GPRESSAVG: 960000 -20.4555 -10.0292 22.4397 -9.87733 11.36 20.3925 22.2408 20.0825 0.0628584 TIMING: 960000 CPU: 2497.64, 0.00257173/step Wall: 2497.64, 0.00257173/step, 6.45789 hours remaining, 206.000000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 960000 623.6834 1825.6831 1707.5269 111.5266 -212613.4037 18478.5974 0.0000 0.0000 34699.6055 -155166.7808 300.9330 -189866.3863 -155064.6970 299.9727 -32.4183 -0.0932 561657.4016 -3.0284 -3.0109 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 960000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 960000 WRITING COORDINATES TO RESTART FILE AT STEP 960000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 960000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 2501.58 LDB: ============== END OF LOAD BALANCING =============== 2501.58 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2501.59 LDB: ============= START OF LOAD BALANCING ============== 2501.84 LDB: Largest compute 5840 load 0.020929 is 17.5% of average load 0.119635 LDB: Average compute 0.001331 is 1.1% of average load 0.119635 LDB: TIME 2501.85 LOAD: AVG 0.119635 MAX 0.164018 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.055 MB LDB: TIME 2501.85 LOAD: AVG 0.119635 MAX 0.164018 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.055 MB LDB: TIME 2501.85 LOAD: AVG 0.119635 MAX 0.164018 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.055 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2501.85 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2501.86 PRESSURE: 961000 -70.1302 11.9248 49.6164 11.9235 11.7233 -44.8318 49.6161 -44.8332 -60.8236 GPRESSURE: 961000 -76.8876 4.62917 18.4533 -48.3737 104.95 -17.0302 64.3407 -76.1816 -59.2284 PRESSAVG: 961000 -38.6655 -1.41931 15.986 -1.41931 3.07771 6.8823 15.986 6.88227 22.4477 GPRESSAVG: 961000 -38.5536 -1.11598 16.5257 -1.72581 3.10953 6.7112 16.26 7.1074 22.5037 TIMING: 961000 CPU: 2500.25, 0.00260774/step Wall: 2500.25, 0.00260774/step, 6.54761 hours remaining, 204.464844 MB of memory in use. ENERGY: 961000 583.2176 1831.0354 1750.2998 114.1367 -212456.2682 18155.0322 0.0000 0.0000 34331.9851 -155690.5613 297.7448 -190022.5464 -155594.3399 299.2904 -39.7435 -10.3885 560271.0034 -4.3800 -4.3135 PRESSURE: 962000 -270.169 -19.1432 96.1543 -19.1434 -145.087 -54.1526 96.1547 -54.1503 -180.896 GPRESSURE: 962000 -241.851 -38.3347 70.5964 28.2084 -121.456 -47.7142 135.287 -29.1953 -135.279 PRESSAVG: 962000 -3.26533 -3.81169 35.7813 -3.81171 -22.6296 5.44712 35.7813 5.44712 26.2656 GPRESSAVG: 962000 -3.35725 -3.60082 36.0533 -4.02376 -22.553 5.73963 35.515 4.90384 26.2197 TIMING: 962000 CPU: 2502.82, 0.00257345/step Wall: 2502.82, 0.00257345/step, 6.46078 hours remaining, 204.464844 MB of memory in use. ENERGY: 962000 612.1223 1869.7046 1701.2507 110.2254 -212236.5012 17910.7977 0.0000 0.0000 34203.3094 -155829.0912 296.6288 -190032.4005 -155741.6343 297.5434 -198.7174 -166.1954 560802.5849 0.1236 0.1031 PRESSURE: 963000 -146.277 -255.85 114.558 -255.85 -63.8018 -63.2288 114.557 -63.2295 -199.756 GPRESSURE: 963000 -119.023 -160.468 57.5564 -187.262 -42.4882 -6.94672 128.602 -124.019 -141.006 PRESSAVG: 963000 1.95395 0.981701 -22.3499 0.981666 7.63157 -6.70014 -22.3499 -6.70015 7.40223 GPRESSAVG: 963000 1.83687 0.996093 -22.5207 1.64354 7.74356 -6.80664 -22.0422 -6.55621 7.27783 TIMING: 963000 CPU: 2505.4, 0.00257609/step Wall: 2505.4, 0.00257609/step, 6.4667 hours remaining, 204.464844 MB of memory in use. ENERGY: 963000 577.1529 1775.5581 1713.2743 100.0070 -211655.4882 17820.4923 0.0000 0.0000 34447.4143 -155221.5892 298.7458 -189669.0035 -155126.3128 298.9663 -136.6115 -100.8391 562491.7787 5.6626 5.6194 PRESSURE: 964000 -141.418 109.863 8.31048 109.864 -206.202 -104.275 8.31189 -104.274 -350.452 GPRESSURE: 964000 -83.9705 184.317 -53.9254 31.6238 -134.051 -51.4342 110.805 -34.3049 -371.141 PRESSAVG: 964000 -24.872 -23.5877 -5.59719 -23.5877 12.3401 -14.3441 -5.59718 -14.3441 -2.92989 GPRESSAVG: 964000 -24.8403 -23.966 -5.4408 -23.9527 12.3419 -13.8821 -5.82546 -14.5881 -3.11613 TIMING: 964000 CPU: 2507.98, 0.00258157/step Wall: 2507.98, 0.00258157/step, 6.47973 hours remaining, 204.464844 MB of memory in use. ENERGY: 964000 627.8106 1761.4214 1726.5093 100.2438 -212216.3315 18038.7475 0.0000 0.0000 34562.3086 -155399.2903 299.7423 -189961.5989 -155298.9848 299.0729 -232.6906 -196.3872 562114.3446 -5.1539 -5.2048 LDB: ============= START OF LOAD BALANCING ============== 2511.91 LDB: ============== END OF LOAD BALANCING =============== 2511.91 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2511.91 LDB: ============= START OF LOAD BALANCING ============== 2512.17 LDB: Largest compute 5840 load 0.021295 is 17.8% of average load 0.119648 LDB: Average compute 0.001326 is 1.1% of average load 0.119648 LDB: TIME 2512.17 LOAD: AVG 0.119648 MAX 0.164606 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.77 MB LDB: TIME 2512.17 LOAD: AVG 0.119648 MAX 0.164606 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.836 MB LDB: TIME 2512.17 LOAD: AVG 0.119648 MAX 0.164606 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.836 MB LDB: ============== END OF LOAD BALANCING =============== 2512.17 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2512.18 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 965000 WRITING COORDINATES TO RESTART FILE AT STEP 965000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 965000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 965000 -161.391 -3.26698 79.8246 -3.26681 -52.5768 73.4323 79.8259 73.4323 -206.275 GPRESSURE: 965000 -176.981 15.8997 10.9364 36.7749 10.0136 -14.5266 89.3448 48.0666 -147.554 PRESSAVG: 965000 4.8626 -13.4959 -21.1739 -13.4959 17.2459 -3.50544 -21.1739 -3.5054 -28.484 GPRESSAVG: 965000 4.87834 -12.8668 -21.4706 -13.4428 16.9273 -3.94962 -21.0333 -3.09304 -28.4569 TIMING: 965000 CPU: 2510.59, 0.00261449/step Wall: 2510.59, 0.00261449/step, 6.56165 hours remaining, 206.441406 MB of memory in use. ENERGY: 965000 643.4474 1797.0263 1708.5332 100.0429 -212843.3421 18400.6545 0.0000 0.0000 34657.7212 -155535.9167 300.5697 -190193.6378 -155439.5855 298.8858 -140.0810 -104.8405 563659.1720 -2.1252 -2.2171 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 965000 PRESSURE: 966000 -73.4843 21.8769 -38.4738 21.8762 -47.2488 -89.9628 -38.4728 -89.9625 19.7888 GPRESSURE: 966000 -61.3448 65.5162 -24.1468 -43.8887 -9.87092 -119.451 -100.725 -82.4706 60.6345 PRESSAVG: 966000 11.0744 -4.94251 1.18162 -4.94247 15.5172 0.00734405 1.18163 0.00733679 -19.53 GPRESSAVG: 966000 11.2902 -5.33791 0.965739 -5.26796 15.4761 -0.313422 1.46989 -0.244534 -19.5661 TIMING: 966000 CPU: 2513.18, 0.00258531/step Wall: 2513.18, 0.00258532/step, 6.4877 hours remaining, 206.644531 MB of memory in use. ENERGY: 966000 600.2052 1808.3500 1716.3200 97.2762 -212600.4344 18424.7638 0.0000 0.0000 34402.6506 -155550.8685 298.3576 -189953.5192 -155456.5625 298.5907 -33.6481 -3.5271 563585.8029 2.3539 2.4001 PRESSURE: 967000 -42.1801 24.5878 29.2912 24.5876 -212.39 -168.979 29.291 -168.978 208.257 GPRESSURE: 967000 -43.5444 14.2056 -3.93223 -64.156 -108.196 -138.413 52.3867 -200.415 200.324 PRESSAVG: 967000 4.08007 -5.25329 51.3461 -5.25329 21.2946 2.70746 51.3461 2.70754 -9.19495 GPRESSAVG: 967000 4.0056 -5.24648 51.7143 -4.64999 21.5325 3.15686 50.7315 2.5946 -9.33633 TIMING: 967000 CPU: 2515.76, 0.00258276/step Wall: 2515.76, 0.00258276/step, 6.48059 hours remaining, 206.644531 MB of memory in use. ENERGY: 967000 581.5060 1791.0838 1702.7002 93.2711 -212268.9771 18238.8274 0.0000 0.0000 34556.8307 -155304.7579 299.6948 -189861.5886 -155208.0188 298.2708 -15.4378 16.1944 562617.7486 5.3932 5.4006 PRESSURE: 968000 -134.681 -92.8814 -51.1437 -92.8804 -254.626 46.0018 -51.1437 46.0021 10.3425 GPRESSURE: 968000 -188.008 -119.973 -91.7073 -92.0254 -169.08 44.1392 -68.5924 36.0951 66.7396 PRESSAVG: 968000 3.11753 28.7397 19.3465 28.7397 21.0402 -3.08217 19.3465 -3.08216 -15.2362 GPRESSAVG: 968000 2.96695 28.7703 19.0852 28.7309 21.3735 -3.00986 19.5801 -3.56237 -15.362 TIMING: 968000 CPU: 2518.34, 0.00257765/step Wall: 2518.34, 0.00257765/step, 6.46704 hours remaining, 206.644531 MB of memory in use. ENERGY: 968000 658.4145 1801.6687 1721.2322 103.8870 -212228.6206 18095.2050 0.0000 0.0000 34628.5495 -155219.6636 300.3167 -189848.2131 -155128.2423 299.4020 -126.3216 -96.7829 563178.3575 2.9738 2.9928 LDB: ============= START OF LOAD BALANCING ============== 2522.27 LDB: ============== END OF LOAD BALANCING =============== 2522.27 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2522.27 LDB: ============= START OF LOAD BALANCING ============== 2522.53 LDB: Largest compute 5840 load 0.021198 is 17.7% of average load 0.119612 LDB: Average compute 0.001327 is 1.1% of average load 0.119612 LDB: TIME 2522.53 LOAD: AVG 0.119612 MAX 0.166176 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.77 MB LDB: TIME 2522.53 LOAD: AVG 0.119612 MAX 0.166176 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.977 MB LDB: TIME 2522.53 LOAD: AVG 0.119612 MAX 0.166176 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.977 MB LDB: ============== END OF LOAD BALANCING =============== 2522.53 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2522.54 PRESSURE: 969000 -366.867 46.1309 -87.4451 46.1297 -90.5612 -42.042 -87.446 -42.042 -69.437 GPRESSURE: 969000 -314.139 120.091 1.29679 94.9187 -37.8074 -90.6778 -158.6 -63.1256 -58.4363 PRESSAVG: 969000 -30.0071 -1.11909 3.32298 -1.11907 24.7626 4.81015 3.32295 4.81019 2.95328 GPRESSAVG: 969000 -29.8565 -1.31598 3.80056 -1.04895 24.5521 4.44783 3.2847 5.12702 3.22341 TIMING: 969000 CPU: 2520.94, 0.00260335/step Wall: 2520.94, 0.00260335/step, 6.5308 hours remaining, 205.179688 MB of memory in use. ENERGY: 969000 668.4140 1785.4261 1705.6896 105.4196 -211973.2866 18208.0029 0.0000 0.0000 34397.8502 -155102.4843 298.3160 -189500.3345 -155014.3094 299.8958 -175.6218 -136.7944 564852.6660 -0.7638 -0.6937 PRESSURE: 970000 -78.7777 140.202 72.0783 140.201 125.831 -97.7752 72.0794 -97.7735 -107.848 GPRESSURE: 970000 -17.5064 135.243 34.4113 88.5069 160.416 13.2797 44.5922 -56.6549 -83.727 PRESSAVG: 970000 -48.9472 -15.9286 9.6293 -15.9286 51.008 10.4642 9.62927 10.4642 -0.266082 GPRESSAVG: 970000 -49.1327 -16.2397 9.22365 -15.7311 51.3988 10.9157 9.82402 10.4485 -0.45347 TIMING: 970000 CPU: 2523.53, 0.00258681/step Wall: 2523.53, 0.00258681/step, 6.48859 hours remaining, 205.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 970000 603.2898 1884.3787 1694.9337 105.8617 -212286.3545 18180.4321 0.0000 0.0000 34591.9757 -155225.4827 299.9996 -189817.4585 -155142.0130 299.8523 -20.2651 19.7274 560498.1142 0.5982 0.6042 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 970000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 970000 WRITING COORDINATES TO RESTART FILE AT STEP 970000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 970000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 971000 23.4637 50.608 -28.1286 50.6082 138.58 -67.2873 -28.1288 -67.2863 173.591 GPRESSURE: 971000 33.0985 30.0384 -31.4074 2.06876 163.976 -65.2721 4.57689 -13.1996 240.011 PRESSAVG: 971000 -13.4033 18.0241 -2.32386 18.0241 19.4259 -4.64868 -2.32387 -4.64869 0.616902 GPRESSAVG: 971000 -13.3943 18.1492 -2.36955 18.0363 19.475 -5.0653 -2.35119 -4.63987 0.594813 TIMING: 971000 CPU: 2526.2, 0.00267071/step Wall: 2526.2, 0.00267071/step, 6.69829 hours remaining, 205.179688 MB of memory in use. ENERGY: 971000 620.5029 1775.8467 1708.2739 114.2553 -212562.6888 18483.9981 0.0000 0.0000 34514.7948 -155345.0171 299.3302 -189859.8119 -155248.6451 299.3355 111.8780 145.6949 560539.8834 2.2132 2.2252 PRESSURE: 972000 -49.2588 123.849 -23.4489 123.85 -120.319 77.4891 -23.4484 77.4896 -52.6573 GPRESSURE: 972000 -1.09644 168.384 -10.0427 124.181 -72.3547 75.4147 27.1503 124.207 -54.169 PRESSAVG: 972000 9.7865 -8.52448 1.39397 -8.52445 -3.77437 20.1269 1.39399 20.127 12.2687 GPRESSAVG: 972000 9.82858 -8.67415 1.28311 -8.33255 -3.72168 20.5731 1.90645 19.8834 12.3258 TIMING: 972000 CPU: 2528.78, 0.00258022/step Wall: 2528.78, 0.00258022/step, 6.47062 hours remaining, 205.179688 MB of memory in use. ENERGY: 972000 620.0173 1797.6327 1715.7703 119.5587 -212194.8594 18071.1386 0.0000 0.0000 34459.4314 -155411.3104 298.8501 -189870.7418 -155315.6826 299.3693 -74.0784 -42.5401 561920.6194 6.0936 6.1442 LDB: ============= START OF LOAD BALANCING ============== 2532.71 LDB: ============== END OF LOAD BALANCING =============== 2532.71 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2532.71 LDB: ============= START OF LOAD BALANCING ============== 2532.97 LDB: Largest compute 5840 load 0.020599 is 17.2% of average load 0.119610 LDB: Average compute 0.001325 is 1.1% of average load 0.119610 LDB: TIME 2532.97 LOAD: AVG 0.11961 MAX 0.162972 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.234 MB LDB: TIME 2532.97 LOAD: AVG 0.11961 MAX 0.162972 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.352 MB LDB: TIME 2532.97 LOAD: AVG 0.11961 MAX 0.162972 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.352 MB LDB: ============== END OF LOAD BALANCING =============== 2532.97 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2532.98 PRESSURE: 973000 -400.112 -125.932 -53.7757 -125.932 -220.151 -90.6306 -53.7753 -90.63 -47.6542 GPRESSURE: 973000 -321.346 -243.355 -14.6842 -31.5914 -187.707 -62.4476 -87.8103 -31.5979 -57.3613 PRESSAVG: 973000 -4.73837 0.12543 20.015 0.125437 -13.7022 -19.6837 20.015 -19.6837 9.55651 GPRESSAVG: 973000 -4.71047 0.911448 19.862 -0.352129 -13.7038 -20.1799 19.685 -19.3263 9.6357 TIMING: 973000 CPU: 2531.37, 0.0025861/step Wall: 2531.37, 0.0025861/step, 6.48464 hours remaining, 206.000000 MB of memory in use. ENERGY: 973000 617.7086 1835.4468 1686.4184 99.1626 -212033.7624 17948.7996 0.0000 0.0000 34317.9398 -155528.2867 297.6230 -189846.2264 -155446.6063 298.5610 -222.6391 -188.8049 562604.3813 -2.9614 -2.9262 PRESSURE: 974000 172.565 9.55841 -27.3743 9.55886 223.336 24.6259 -27.3732 24.6264 88.7096 GPRESSURE: 974000 233 -31.2118 21.6909 -32.7176 251.34 10.091 -53.1502 -28.9053 97.2624 PRESSAVG: 974000 -24.4429 -13.2023 -1.52303 -13.2023 -6.3493 14.8766 -1.52301 14.8766 17.4074 GPRESSAVG: 974000 -24.4188 -13.4346 -1.77786 -13.3773 -6.48663 15.0968 -1.46172 14.4515 17.5367 TIMING: 974000 CPU: 2533.94, 0.0025749/step Wall: 2533.94, 0.0025749/step, 6.45584 hours remaining, 206.406250 MB of memory in use. ENERGY: 974000 595.3130 1752.8810 1724.7121 103.0867 -212695.8583 18533.8678 0.0000 0.0000 34451.7525 -155534.2452 298.7835 -189985.9977 -155437.6239 298.8212 161.5369 193.8674 560725.4927 -4.4616 -4.4563 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 975000 WRITING COORDINATES TO RESTART FILE AT STEP 975000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 975000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 975000 -226.44 -0.974722 -136.398 -0.975495 -64.156 -120.055 -136.397 -120.054 -402.884 GPRESSURE: 975000 -200.039 -12.3466 -164.8 -16.5714 -36.6858 -89.5577 -105.801 -156.064 -350.29 PRESSAVG: 975000 1.80364 -18.8848 -1.51472 -18.8848 17.9362 13.8743 -1.51475 13.8743 -17.833 GPRESSAVG: 975000 1.98614 -18.8147 -1.18323 -18.7943 17.8635 14.1642 -1.91841 13.8926 -17.7236 TIMING: 975000 CPU: 2536.53, 0.00258999/step Wall: 2536.53, 0.00259/step, 6.49297 hours remaining, 206.406250 MB of memory in use. ENERGY: 975000 614.1891 1774.7673 1723.3126 100.5163 -211873.6401 17808.3090 0.0000 0.0000 34496.5260 -155356.0198 299.1718 -189852.5458 -155260.7716 299.5249 -231.1599 -195.6716 561593.0382 0.6356 0.7087 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 975000 PRESSURE: 976000 75.5931 118.488 -35.8018 118.486 -198.187 3.71531 -35.8026 3.71663 87.7819 GPRESSURE: 976000 136.992 92.4776 -39.9754 112.03 -150.4 23.0627 -34.178 0.407629 81.5379 PRESSAVG: 976000 -13.4897 -22.3273 -8.57977 -22.3272 22.3913 3.30832 -8.57979 3.30832 -1.22442 GPRESSAVG: 976000 -13.355 -22.6524 -8.79015 -22.3308 22.5241 3.42293 -8.83949 3.66738 -1.12676 TIMING: 976000 CPU: 2539.1, 0.00256678/step Wall: 2539.1, 0.00256678/step, 6.43407 hours remaining, 206.406250 MB of memory in use. ENERGY: 976000 626.3712 1811.8770 1706.7792 87.7321 -212349.4924 18234.1119 0.0000 0.0000 34435.7029 -155446.9181 298.6443 -189882.6210 -155350.5199 298.8124 -11.6038 22.7099 560687.4779 2.5591 2.6808 LDB: ============= START OF LOAD BALANCING ============== 2543.02 LDB: ============== END OF LOAD BALANCING =============== 2543.02 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2543.02 LDB: ============= START OF LOAD BALANCING ============== 2543.28 LDB: Largest compute 5828 load 0.019696 is 16.5% of average load 0.119631 LDB: Average compute 0.001330 is 1.1% of average load 0.119631 LDB: TIME 2543.29 LOAD: AVG 0.119631 MAX 0.162948 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.742 MB LDB: TIME 2543.29 LOAD: AVG 0.119631 MAX 0.162948 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.852 MB LDB: TIME 2543.29 LOAD: AVG 0.119631 MAX 0.162948 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.852 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2543.29 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2543.29 PRESSURE: 977000 64.289 -12.9599 -59.949 -12.9594 -341.419 24.5444 -59.9492 24.5455 -191.377 GPRESSURE: 977000 96.0737 42.4657 -19.1374 -101.24 -357.488 28.0801 -68.4107 41.4963 -110.057 PRESSAVG: 977000 8.55428 -2.4154 11.9291 -2.41541 -13.918 -25.0025 11.9291 -25.0025 21.0834 GPRESSAVG: 977000 8.36339 -2.00471 11.8499 -2.7376 -14.0793 -25.118 12.2637 -25.1286 21.3067 TIMING: 977000 CPU: 2541.68, 0.00258422/step Wall: 2541.68, 0.00258422/step, 6.47706 hours remaining, 207.089844 MB of memory in use. ENERGY: 977000 593.4894 1771.4450 1720.2161 112.9486 -212414.9808 18220.6772 0.0000 0.0000 34621.0600 -155375.1446 300.2518 -189996.2046 -155279.9487 299.4844 -156.1690 -123.8240 561093.2903 5.2399 5.1969 PRESSURE: 978000 -190.331 112.955 -109.4 112.954 -1.7867 92.1738 -109.401 92.1734 -33.1374 GPRESSURE: 978000 -170.898 90.1089 -126.778 30.2097 0.813969 140.813 -176.817 112.492 43.0054 PRESSAVG: 978000 12.4925 -11.0783 -31.3887 -11.0783 -26.4817 21.1971 -31.3887 21.197 25.8893 GPRESSAVG: 978000 12.9474 -11.4834 -31.4873 -11.2364 -26.5071 20.8876 -31.1127 21.5985 25.3229 TIMING: 978000 CPU: 2544.26, 0.00257267/step Wall: 2544.26, 0.00257267/step, 6.4474 hours remaining, 207.515625 MB of memory in use. ENERGY: 978000 606.7369 1787.4639 1683.3487 101.5251 -212723.7006 18317.0127 0.0000 0.0000 34379.4352 -155848.1780 298.1563 -190227.6132 -155751.4764 298.4760 -75.0849 -42.3596 563594.6012 3.9667 3.9211 PRESSURE: 979000 -151.934 133.98 -12.6463 133.979 -85.9965 60.4576 -12.646 60.4561 -236.99 GPRESSURE: 979000 -123.974 63.8539 21.3278 159.14 -71.6514 106.933 -58.502 72.5393 -174.644 PRESSAVG: 979000 -22.5631 -5.33323 -9.84887 -5.33322 -3.46291 24.0905 -9.84885 24.0905 27.0293 GPRESSAVG: 979000 -22.8279 -5.42102 -9.52649 -4.91643 -3.61253 24.4027 -9.93721 24.0041 27.1811 TIMING: 979000 CPU: 2546.83, 0.00257269/step Wall: 2546.83, 0.00257269/step, 6.44672 hours remaining, 207.527344 MB of memory in use. ENERGY: 979000 569.2564 1756.1559 1740.7122 95.1671 -212709.2018 18238.1587 0.0000 0.0000 34531.6925 -155778.0590 299.4767 -190309.7515 -155684.6569 297.8415 -158.3071 -123.4229 563357.5689 0.3344 0.2469 PRESSURE: 980000 -28.2222 57.5594 -16.1061 57.5593 79.6854 19.8979 -16.1046 19.8974 146.543 GPRESSURE: 980000 32.1959 47.9828 -91.0641 153.617 109.916 -56.6747 -36.0757 50.9925 159.712 PRESSAVG: 980000 -21.4839 54.3182 -29.6568 54.3182 21.6352 -34.9208 -29.6567 -34.9208 13.0617 GPRESSAVG: 980000 -21.3586 54.433 -29.3373 54.2792 21.6718 -35.1207 -29.9685 -35.1485 13.1182 TIMING: 980000 CPU: 2549.4, 0.00257137/step Wall: 2549.4, 0.00257137/step, 6.44271 hours remaining, 207.527344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 980000 577.4428 1847.9898 1715.1060 96.9422 -212482.1780 18329.1767 0.0000 0.0000 34482.4709 -155433.0495 299.0499 -189915.5204 -155330.1038 299.1898 66.0021 100.6079 561608.1390 4.4043 4.4771 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 980000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 980000 WRITING COORDINATES TO RESTART FILE AT STEP 980000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 980000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 2553.34 LDB: ============== END OF LOAD BALANCING =============== 2553.34 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2553.34 LDB: ============= START OF LOAD BALANCING ============== 2553.6 LDB: Largest compute 5828 load 0.021637 is 18.1% of average load 0.119558 LDB: Average compute 0.001335 is 1.1% of average load 0.119558 LDB: TIME 2553.61 LOAD: AVG 0.119558 MAX 0.162993 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.207 MB LDB: TIME 2553.61 LOAD: AVG 0.119558 MAX 0.162993 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.23 MB LDB: TIME 2553.61 LOAD: AVG 0.119558 MAX 0.162993 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.23 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2553.61 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2553.61 PRESSURE: 981000 -103.809 124.524 -103.266 124.524 -34.3933 111.256 -103.265 111.255 123.867 GPRESSURE: 981000 -67.6573 124.386 -64.1539 88.4093 2.481 36.8628 -138.466 117.573 147.676 PRESSAVG: 981000 13.7463 10.9573 -12.0379 10.9573 -25.9252 14.6438 -12.038 14.6438 27.6943 GPRESSAVG: 981000 13.7687 10.6599 -12.2555 11.2882 -25.6877 14.6392 -11.4716 14.6919 27.6844 TIMING: 981000 CPU: 2552, 0.00259659/step Wall: 2552, 0.00259659/step, 6.50518 hours remaining, 206.460938 MB of memory in use. ENERGY: 981000 593.6815 1822.8011 1703.9557 104.1903 -212209.9271 18162.8706 0.0000 0.0000 34553.8800 -155268.5480 299.6692 -189822.4280 -155171.0703 298.9145 -4.7784 27.4999 562043.5568 5.1718 5.2552 PRESSURE: 982000 -231.756 152.993 -60.3421 152.993 -259.939 143.22 -60.3414 143.222 -307.365 GPRESSURE: 982000 -197.577 147.301 32.168 127.153 -176.306 33.6017 -53.0235 181.98 -314.133 PRESSAVG: 982000 5.33498 4.92156 -10.3002 4.92157 -21.7174 -22.8828 -10.3001 -22.8829 7.10862 GPRESSAVG: 982000 5.09448 5.12009 -10.2549 4.55148 -21.5483 -22.9766 -10.3438 -22.9051 7.13823 TIMING: 982000 CPU: 2554.56, 0.00256645/step Wall: 2554.56, 0.00256645/step, 6.42895 hours remaining, 206.460938 MB of memory in use. ENERGY: 982000 614.9597 1869.4215 1700.3711 91.9618 -212448.0307 18016.0620 0.0000 0.0000 34470.5234 -155684.7312 298.9463 -190155.2546 -155589.9250 298.8974 -266.3533 -229.3388 563175.8779 -3.0913 -3.1052 PRESSURE: 983000 55.8045 55.9414 41.474 55.9415 -99.2753 102.723 41.4741 102.723 11.2247 GPRESSURE: 983000 58.6151 11.2651 4.57653 51.3744 -83.5933 73.0386 107.229 62.1767 90.0256 PRESSAVG: 983000 41.9359 -6.84162 9.64163 -6.84161 -13.2709 14.1713 9.64161 14.1713 -11.6965 GPRESSAVG: 983000 42.1179 -6.76394 9.81005 -6.67102 -13.6671 14.6407 9.72146 14.4843 -11.5414 TIMING: 983000 CPU: 2557.13, 0.00257008/step Wall: 2557.13, 0.00257008/step, 6.43733 hours remaining, 206.460938 MB of memory in use. ENERGY: 983000 608.8036 1827.8241 1690.5189 89.1048 -211948.2341 18160.5435 0.0000 0.0000 34226.9352 -155344.5040 296.8337 -189571.4392 -155248.5666 298.8364 -10.7487 21.6825 562574.1543 5.6562 5.6365 PRESSURE: 984000 -150.284 39.5459 150.063 39.5445 -57.203 7.22453 150.063 7.22398 9.44458 GPRESSURE: 984000 -129.496 40.7925 186.865 34.3198 -51.6726 45.3769 124.401 14.5266 85.3428 PRESSAVG: 984000 3.0078 7.34707 8.35568 7.34706 -12.5626 7.26635 8.35564 7.26636 11.4286 GPRESSAVG: 984000 2.93551 7.22413 8.14257 7.30986 -12.4312 7.33326 8.22258 7.17612 11.3843 TIMING: 984000 CPU: 2559.7, 0.0025698/step Wall: 2559.7, 0.0025698/step, 6.43592 hours remaining, 206.460938 MB of memory in use. ENERGY: 984000 593.7236 1842.5683 1711.1571 95.9448 -212029.7914 18181.2352 0.0000 0.0000 34506.2347 -155098.9277 299.2560 -189605.1624 -155006.2119 299.5624 -66.0141 -31.9421 562745.2332 0.6246 0.6296 LDB: ============= START OF LOAD BALANCING ============== 2563.63 LDB: ============== END OF LOAD BALANCING =============== 2563.63 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2563.63 LDB: ============= START OF LOAD BALANCING ============== 2563.89 LDB: Largest compute 5828 load 0.021267 is 17.8% of average load 0.119623 LDB: Average compute 0.001338 is 1.1% of average load 0.119623 LDB: TIME 2563.89 LOAD: AVG 0.119623 MAX 0.161418 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.977 MB LDB: TIME 2563.89 LOAD: AVG 0.119623 MAX 0.161418 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.02 MB LDB: TIME 2563.89 LOAD: AVG 0.119623 MAX 0.161418 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.02 MB LDB: ============== END OF LOAD BALANCING =============== 2563.89 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2563.9 PRESSURE: 985000 82.2495 -37.5526 19.2497 -37.5525 197.063 -9.77933 19.2498 -9.78011 20.0575 GPRESSURE: 985000 92.761 -114.949 -24.2861 -25.0098 182.614 -17.2737 3.6556 -32.2457 116.353 PRESSAVG: 985000 26.1264 -4.85105 12.8874 -4.85106 7.73938 15.103 12.8873 15.103 -39.8096 GPRESSAVG: 985000 26.3263 -5.03382 12.791 -4.31435 7.73186 14.596 12.8056 14.9397 -40.1189 TIMING: 985000 CPU: 2562.28, 0.00258001/step Wall: 2562.28, 0.00258001/step, 6.46076 hours remaining, 205.421875 MB of memory in use. ENERGY: 985000 588.0522 1791.9411 1691.7579 93.0471 -212333.5313 18511.3147 0.0000 0.0000 34598.6620 -155058.7563 300.0575 -189657.4183 -154967.4628 299.9417 99.7900 130.5763 562738.3957 -1.9813 -2.0203 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 985000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 985000 WRITING COORDINATES TO RESTART FILE AT STEP 985000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 985000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 986000 -108.862 69.1324 -21.1876 69.1321 -184.646 16.8765 -21.1863 16.8783 -214.643 GPRESSURE: 986000 -62.6209 110.884 -13.6423 50.5986 -159.435 29.2481 -3.98492 12.4532 -191.707 PRESSAVG: 986000 -3.19889 22.1564 6.8045 22.1564 -8.08369 12.9221 6.8045 12.9221 5.98889 GPRESSAVG: 986000 -3.14127 23.0572 6.86715 21.1852 -8.12614 13.1425 7.3586 13.0081 6.11193 TIMING: 986000 CPU: 2564.93, 0.00264881/step Wall: 2564.93, 0.00264881/step, 6.63234 hours remaining, 205.929688 MB of memory in use. ENERGY: 986000 591.1449 1745.0239 1715.9548 105.0580 -211803.0859 17961.8321 0.0000 0.0000 34853.5073 -154830.5648 302.2677 -189684.0722 -154746.1830 300.3612 -169.3837 -137.9211 563292.2239 -1.7646 -1.7185 PRESSURE: 987000 -98.7623 41.5563 -56.3128 41.5547 -67.8306 55.1561 -56.3122 55.1551 -397.34 GPRESSURE: 987000 -63.0182 -28.237 -95.4711 -1.33888 -49.0085 82.0577 -18.3332 53.8471 -347.463 PRESSAVG: 987000 -9.58442 3.24734 6.41229 3.24727 -3.43944 -11.1622 6.41226 -11.1623 16.5827 GPRESSAVG: 987000 -9.7181 3.1243 6.68346 3.38208 -3.30075 -10.7792 6.10182 -11.4948 16.4805 TIMING: 987000 CPU: 2567.5, 0.00256669/step Wall: 2567.5, 0.00256669/step, 6.42599 hours remaining, 205.929688 MB of memory in use. ENERGY: 987000 614.6970 1822.6039 1736.0445 101.9537 -212148.0643 18179.6616 0.0000 0.0000 34537.2908 -155155.8127 299.5253 -189693.1035 -155056.6395 299.8114 -187.9775 -153.1633 564357.8186 1.1863 1.1539 PRESSURE: 988000 135.324 101.331 -57.8784 101.331 129.784 98.4586 -57.879 98.4576 -84.0109 GPRESSURE: 988000 134.062 126.269 -73.509 49.6772 173.771 117.833 -0.116608 66.0966 -42.4497 PRESSAVG: 988000 11.265 5.67725 18.5504 5.67724 36.6227 -29.5067 18.5503 -29.5068 -36.9023 GPRESSAVG: 988000 11.1998 5.48087 18.295 5.96143 36.7222 -29.9301 18.83 -29.0682 -36.9313 TIMING: 988000 CPU: 2570.07, 0.00257074/step Wall: 2570.07, 0.00257074/step, 6.43541 hours remaining, 205.929688 MB of memory in use. ENERGY: 988000 605.1836 1817.9353 1730.9500 109.2987 -212320.0229 18276.4037 0.0000 0.0000 34647.9066 -155132.3449 300.4846 -189780.2516 -155039.9578 299.5663 60.3659 88.4613 561332.0228 3.6618 3.6636 LDB: ============= START OF LOAD BALANCING ============== 2573.99 LDB: ============== END OF LOAD BALANCING =============== 2573.99 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2573.99 LDB: ============= START OF LOAD BALANCING ============== 2574.25 LDB: Largest compute 5828 load 0.021312 is 17.8% of average load 0.119633 LDB: Average compute 0.001339 is 1.1% of average load 0.119633 LDB: TIME 2574.26 LOAD: AVG 0.119633 MAX 0.160573 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.91 MB LDB: TIME 2574.26 LOAD: AVG 0.119633 MAX 0.160573 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.113 MB LDB: TIME 2574.26 LOAD: AVG 0.119633 MAX 0.160573 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.113 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2574.26 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2574.26 PRESSURE: 989000 50.0255 16.5635 110.919 16.5625 144.272 -71.6879 110.919 -71.6887 0.723176 GPRESSURE: 989000 117.611 -14.3291 75.299 7.96617 80.6125 -97.2842 151.102 24.1931 82.3439 PRESSAVG: 989000 -6.08156 -14.4343 0.139966 -14.4343 28.9318 21.1859 0.139969 21.1858 -9.52409 GPRESSAVG: 989000 -6.11187 -14.2281 0.209435 -14.4119 28.8643 21.5892 0.0509917 20.7818 -9.45024 TIMING: 989000 CPU: 2572.65, 0.00258077/step Wall: 2572.65, 0.00258077/step, 6.4598 hours remaining, 206.917969 MB of memory in use. ENERGY: 989000 627.4348 1783.5008 1716.0753 92.0508 -212180.2091 18177.8942 0.0000 0.0000 34633.1506 -155150.1026 300.3566 -189783.2532 -155056.2747 299.8599 65.0070 93.5226 560888.1625 4.4421 4.4341 PRESSURE: 990000 -102.735 -70.0837 -170.602 -70.0846 34.2586 -219.442 -170.601 -219.442 -58.7687 GPRESSURE: 990000 -84.9016 -104.331 -281.549 61.1079 81.1851 -236.433 -174.468 -146.82 -24.5061 PRESSAVG: 990000 11.3666 -5.09239 -33.4305 -5.09237 -1.01976 15.4249 -33.4306 15.4249 -3.24621 GPRESSAVG: 990000 11.803 -5.48896 -33.7484 -4.87311 -1.05931 15.4263 -33.369 15.4898 -3.73697 TIMING: 990000 CPU: 2575.23, 0.00257614/step Wall: 2575.23, 0.00257614/step, 6.44749 hours remaining, 207.324219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 990000 631.2097 1783.1703 1717.4184 98.5313 -212504.4687 18293.1341 0.0000 0.0000 34420.1148 -155560.8901 298.5091 -189981.0049 -155462.6594 299.0384 -42.4149 -9.4075 561807.6397 2.3669 2.3356 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 990000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 990000 WRITING COORDINATES TO RESTART FILE AT STEP 990000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 990000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 991000 -81.8406 225.202 -86.3533 225.203 27.3119 56.5296 -86.3534 56.5289 -63.7117 GPRESSURE: 991000 23.8998 223.982 -45.4908 204.089 39.9488 -1.63027 -151.108 102.339 -74.8992 PRESSAVG: 991000 46.6814 -31.2197 -43.5404 -31.2197 -20.2968 -14.5213 -43.5403 -14.5213 -21.7228 GPRESSAVG: 991000 46.7226 -30.9501 -43.1322 -31.4253 -20.3085 -14.7768 -43.7047 -14.1079 -21.7322 TIMING: 991000 CPU: 2577.83, 0.0026093/step Wall: 2577.83, 0.0026093/step, 6.52978 hours remaining, 207.324219 MB of memory in use. ENERGY: 991000 622.1186 1764.8346 1729.2490 92.8433 -211993.4557 18205.5626 0.0000 0.0000 34511.2640 -155067.5836 299.2996 -189578.8477 -154973.6673 299.0997 -39.4135 -3.6835 563286.5314 1.5540 1.5607 PRESSURE: 992000 -99.1717 -17.3264 -13.714 -17.3278 3.05457 98.2912 -13.7139 98.2915 395.267 GPRESSURE: 992000 -74.6257 -2.22989 61.8872 49.5187 28.7143 84.5878 -86.8365 153.42 444.702 PRESSAVG: 992000 -14.5319 21.2817 -29.7049 21.2816 12.3333 -13.9017 -29.7049 -13.9016 13.2776 GPRESSAVG: 992000 -14.844 21.1522 -29.6328 21.0905 12.5384 -13.1473 -29.8101 -14.8436 13.4999 TIMING: 992000 CPU: 2580.41, 0.00257574/step Wall: 2580.41, 0.00257574/step, 6.44508 hours remaining, 207.324219 MB of memory in use. ENERGY: 992000 593.2174 1749.9071 1717.7050 98.8118 -212611.1479 18418.9203 0.0000 0.0000 34734.1115 -155298.4749 301.2322 -190032.5864 -155211.1606 299.6468 99.7167 132.9302 560700.6073 3.6930 3.7314 LDB: ============= START OF LOAD BALANCING ============== 2584.34 LDB: ============== END OF LOAD BALANCING =============== 2584.34 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2584.34 LDB: ============= START OF LOAD BALANCING ============== 2584.6 LDB: Largest compute 5828 load 0.021329 is 17.8% of average load 0.119545 LDB: Average compute 0.001332 is 1.1% of average load 0.119545 LDB: TIME 2584.6 LOAD: AVG 0.119545 MAX 0.161945 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.566 MB LDB: TIME 2584.6 LOAD: AVG 0.119545 MAX 0.161945 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.77 MB LDB: TIME 2584.6 LOAD: AVG 0.119545 MAX 0.161945 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.77 MB LDB: ============== END OF LOAD BALANCING =============== 2584.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2584.61 PRESSURE: 993000 -216.068 74.3251 -51.8916 74.3251 -142.93 144.784 -51.8933 144.784 21.7877 GPRESSURE: 993000 -150.607 73.1098 22.2734 115.079 -109.109 152.609 -101.207 189.602 24.8094 PRESSAVG: 993000 -15.2865 12.837 15.324 12.837 -8.73789 -2.90738 15.324 -2.90736 24.6046 GPRESSAVG: 993000 -15.3481 12.4009 15.3687 13.2809 -8.60775 -3.1912 15.2638 -2.67692 24.7793 TIMING: 993000 CPU: 2582.99, 0.00258107/step Wall: 2582.99, 0.00258107/step, 6.45769 hours remaining, 205.589844 MB of memory in use. ENERGY: 993000 641.2891 1796.0299 1719.2162 104.0002 -212312.5160 18281.7151 0.0000 0.0000 34375.4900 -155394.7755 298.1221 -189770.2655 -155298.2432 298.8621 -112.4035 -78.3023 562320.4294 0.1934 0.2745 PRESSURE: 994000 -17.0521 47.8984 -139.176 47.8972 -24.8508 -51.7951 -139.175 -51.793 -44.5307 GPRESSURE: 994000 -22.4624 -25.0011 -110.033 65.8803 24.2617 19.0437 -100.273 -143.791 4.70867 PRESSAVG: 994000 -27.4578 -16.7487 -11.8865 -16.7487 42.0452 8.14795 -11.8865 8.14795 -13.3549 GPRESSAVG: 994000 -27.3246 -16.3323 -12.3585 -16.7724 42.1951 8.11159 -11.4299 7.91891 -13.2635 TIMING: 994000 CPU: 2585.56, 0.00256664/step Wall: 2585.56, 0.00256664/step, 6.42088 hours remaining, 205.792969 MB of memory in use. ENERGY: 994000 603.1258 1809.9384 1717.8519 112.3680 -212707.4635 18536.8462 0.0000 0.0000 34438.8817 -155488.4515 298.6718 -189927.3332 -155389.9988 298.7995 -28.8112 2.1693 563605.5309 0.4108 0.5357 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 995000 WRITING COORDINATES TO RESTART FILE AT STEP 995000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 995000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 995000 143.913 117.203 44.7284 117.205 195.103 119.914 44.7281 119.914 59.9619 GPRESSURE: 995000 209.852 203.888 -26.1809 150.766 215.269 145.732 74.289 118.563 67.1466 PRESSAVG: 995000 29.3717 36.5894 14.2858 36.5894 -32.0711 30.6735 14.2858 30.6735 0.625925 GPRESSAVG: 995000 29.1873 36.7554 14.3309 36.2973 -31.9268 30.7628 13.9678 30.4682 0.744222 TIMING: 995000 CPU: 2588.14, 0.00258581/step Wall: 2588.14, 0.00258581/step, 6.46811 hours remaining, 205.792969 MB of memory in use. ENERGY: 995000 588.2874 1804.9061 1736.0755 112.8993 -212385.2036 18374.8025 0.0000 0.0000 34577.4489 -155190.7838 299.8736 -189768.2327 -155104.4631 299.1826 132.9925 164.0893 562201.5206 -0.6912 -0.6651 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 995000 PRESSURE: 996000 -14.8424 27.7063 -157.968 27.7066 123.408 -127.45 -157.969 -127.448 -19.5313 GPRESSURE: 996000 1.23004 90.4691 -144.283 -52.3684 169.518 -185.253 -109.247 -75.7824 15.1002 PRESSAVG: 996000 32.9927 2.84284 5.8922 2.84287 -26.9719 -8.36583 5.89218 -8.36585 -12.8406 GPRESSAVG: 996000 33.3841 2.29002 6.25438 2.7068 -27.053 -8.32314 6.02474 -8.21984 -13.0291 TIMING: 996000 CPU: 2590.72, 0.00257378/step Wall: 2590.72, 0.00257378/step, 6.4373 hours remaining, 205.792969 MB of memory in use. ENERGY: 996000 600.2563 1733.2618 1725.3801 101.3654 -212500.9775 18430.9030 0.0000 0.0000 34522.3068 -155387.5042 299.3953 -189909.8109 -155291.2780 299.2023 29.6781 61.9496 561351.8249 -2.2733 -2.2327 LDB: ============= START OF LOAD BALANCING ============== 2594.64 LDB: ============== END OF LOAD BALANCING =============== 2594.64 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2594.64 LDB: ============= START OF LOAD BALANCING ============== 2594.9 LDB: Largest compute 5828 load 0.021013 is 17.6% of average load 0.119536 LDB: Average compute 0.001337 is 1.1% of average load 0.119536 LDB: TIME 2594.9 LOAD: AVG 0.119536 MAX 0.161535 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.262 MB LDB: TIME 2594.9 LOAD: AVG 0.119536 MAX 0.161535 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.332 MB LDB: TIME 2594.9 LOAD: AVG 0.119536 MAX 0.161535 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.332 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2594.91 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2594.91 PRESSURE: 997000 -97.7514 -158.307 34.2734 -158.307 -215.341 70.1272 34.2723 70.1259 -173.784 GPRESSURE: 997000 -62.2674 -176.124 -24.2756 -66.513 -151.638 140.9 -5.3912 -36.4669 -156.517 PRESSAVG: 997000 -6.1846 -21.868 16.9106 -21.8679 29.6647 32.2403 16.9107 32.2403 2.9262 GPRESSAVG: 997000 -6.25731 -21.8521 16.8208 -22.0283 29.5747 32.2652 16.935 32.2355 3.15996 TIMING: 997000 CPU: 2593.3, 0.00258443/step Wall: 2593.3, 0.00258443/step, 6.46323 hours remaining, 206.625000 MB of memory in use. ENERGY: 997000 567.0491 1762.5166 1706.9024 96.8324 -212177.4811 18080.9435 0.0000 0.0000 34593.1426 -155370.0945 300.0097 -189963.2371 -155279.7758 299.3853 -162.2920 -123.4742 562987.8517 8.8021 8.8258 PRESSURE: 998000 17.7772 -48.89 -54.449 -48.8911 -17.1744 -69.4041 -54.4467 -69.4047 93.6385 GPRESSURE: 998000 34.9459 17.8542 -55.7763 -98.8737 1.8598 -103.325 -88.5383 -19.0547 151.219 PRESSAVG: 998000 -14.5932 -28.1728 -1.2884 -28.1728 3.82995 21.1524 -1.28838 21.1524 37.232 GPRESSAVG: 998000 -14.4218 -28.5968 -1.40191 -27.6291 3.80742 21.1597 -1.41234 20.8415 36.8729 TIMING: 998000 CPU: 2595.87, 0.00256395/step Wall: 2595.87, 0.00256395/step, 6.4113 hours remaining, 206.695312 MB of memory in use. ENERGY: 998000 626.3244 1838.3010 1711.0077 96.1304 -212601.5871 18410.4904 0.0000 0.0000 34613.8306 -155305.5027 300.1891 -189919.3332 -155215.9480 298.9006 31.4137 62.6749 562519.0514 8.8229 8.7528 PRESSURE: 999000 20.9746 17.1187 22.6765 17.1185 13.6589 24.9989 22.6756 24.9997 -97.9726 GPRESSURE: 999000 -13.186 55.2814 -34.3597 -24.7661 81.3425 -50.6408 72.816 94.1906 -35.6313 PRESSAVG: 999000 -7.06822 -6.49487 -26.0663 -6.49488 -14.9515 2.47057 -26.0663 2.47055 23.4563 GPRESSAVG: 999000 -7.5208 -6.16924 -25.9778 -6.5379 -14.5588 2.25112 -25.9647 2.89152 23.5377 TIMING: 999000 CPU: 2598.43, 0.00256162/step Wall: 2598.43, 0.00256161/step, 6.40475 hours remaining, 206.683594 MB of memory in use. ENERGY: 999000 633.9891 1862.0763 1715.1882 90.5329 -212286.9226 18150.4171 0.0000 0.0000 34475.2623 -155359.4567 298.9874 -189834.7190 -155268.6406 299.2927 -21.1130 10.8417 561544.1778 0.4789 0.4860 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1000000 WRITING COORDINATES TO RESTART FILE AT STEP 1000000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1000000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1000000 -145.441 21.462 76.3724 21.4617 149.753 -36.9372 76.3713 -36.9377 33.9886 GPRESSURE: 1000000 -113.906 65.8479 63.1111 35.6089 157.7 75.4863 -0.688786 -21.2533 94.0032 PRESSAVG: 1000000 -48.4076 -16.9213 -15.431 -16.9213 20.1028 18.6733 -15.4311 18.6734 27.489 GPRESSAVG: 1000000 -48.3707 -16.9129 -15.8142 -17.038 20.1681 18.7054 -15.3756 18.4491 27.3556 TIMING: 1000000 CPU: 2601.09, 0.00266718/step Wall: 2601.09, 0.00266718/step, 6.66796 hours remaining, 206.695312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1000000 633.4782 1733.1704 1718.5358 98.6155 -212822.7457 18325.0955 0.0000 0.0000 34543.2723 -155770.5781 299.5772 -190313.8504 -155673.9716 298.0365 12.7670 45.9324 561758.6134 -0.2719 -0.2823 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000000 LDB: ============= START OF LOAD BALANCING ============== 2605.02 LDB: ============== END OF LOAD BALANCING =============== 2605.02 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2605.02 LDB: ============= START OF LOAD BALANCING ============== 2605.28 LDB: Largest compute 5828 load 0.021862 is 18.3% of average load 0.119558 LDB: Average compute 0.001333 is 1.1% of average load 0.119558 LDB: TIME 2605.28 LOAD: AVG 0.119558 MAX 0.163936 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.176 MB LDB: TIME 2605.28 LOAD: AVG 0.119558 MAX 0.163936 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.176 MB LDB: TIME 2605.28 LOAD: AVG 0.119558 MAX 0.163936 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.176 MB LDB: ============== END OF LOAD BALANCING =============== 2605.28 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2605.29 PRESSURE: 1001000 63.9725 -171.035 -30.319 -171.035 -141.631 -142.456 -30.3187 -142.457 -153.006 GPRESSURE: 1001000 26.7727 -113.396 -96.0775 -251.258 -99.9514 -12.2378 34.6793 -148.984 -59.3386 PRESSAVG: 1001000 -0.179717 4.53434 9.3716 4.53435 -29.3196 -13.8216 9.37161 -13.8217 13.2535 GPRESSAVG: 1001000 0.0538952 4.42098 9.61539 4.69706 -29.2792 -13.8209 9.43905 -13.8878 13.2822 TIMING: 1001000 CPU: 2603.68, 0.00258599/step Wall: 2603.68, 0.00258599/step, 6.46426 hours remaining, 206.019531 MB of memory in use. ENERGY: 1001000 588.9740 1814.4157 1726.5524 85.2450 -212085.8780 18207.1160 0.0000 0.0000 34260.8574 -155402.7174 297.1279 -189663.5748 -155313.9873 298.2415 -76.8881 -44.1724 561631.7495 -5.4153 -5.3144 PRESSURE: 1002000 -159.703 126.103 -28.0467 126.103 -167.801 43.8231 -28.0474 43.8245 -295.93 GPRESSURE: 1002000 -97.0143 71.127 -51.3 181.935 -161.069 9.94434 11.6459 19.6309 -278.323 PRESSAVG: 1002000 1.76009 0.396417 -5.38317 0.396439 14.2605 -0.920512 -5.38319 -0.920483 -18.2111 GPRESSAVG: 1002000 1.60448 0.620189 -5.69675 0.0434264 14.1248 -0.748954 -5.52074 -0.678823 -18.0421 TIMING: 1002000 CPU: 2606.25, 0.00256827/step Wall: 2606.25, 0.00256827/step, 6.41926 hours remaining, 206.441406 MB of memory in use. ENERGY: 1002000 583.5743 1800.4280 1743.2748 106.7036 -212066.4347 17966.8138 0.0000 0.0000 34503.5364 -155362.1038 299.2326 -189865.6402 -155266.8658 299.4209 -207.8111 -178.8020 562350.3012 -0.7302 -0.7709 PRESSURE: 1003000 -283.592 -13.8847 -84.4491 -13.8844 -127.733 -56.7971 -84.4496 -56.7976 -118.654 GPRESSURE: 1003000 -233.742 -25.5589 -51.2757 -27.1558 -44.6382 -110.374 -74.4288 -20.2904 -147.308 PRESSAVG: 1003000 47.882 1.85587 -7.41516 1.8559 -4.12241 10.9492 -7.41515 10.9492 -46.3863 GPRESSAVG: 1003000 47.6015 2.07649 -7.47941 1.75784 -3.91299 10.9306 -7.20391 10.8552 -46.1274 TIMING: 1003000 CPU: 2608.82, 0.0025701/step Wall: 2608.82, 0.0025701/step, 6.42311 hours remaining, 206.441406 MB of memory in use. ENERGY: 1003000 608.9503 1798.7173 1723.8167 91.9086 -212415.3300 18013.3139 0.0000 0.0000 34682.0148 -155496.6084 300.7804 -190178.6232 -155400.0990 299.3799 -176.6596 -141.8959 563355.3328 -0.8756 -0.8130 PRESSURE: 1004000 -252.143 -90.7211 0.333204 -90.7209 -54.3499 52.1333 0.33322 52.1342 -5.00912 GPRESSURE: 1004000 -205.502 -58.6765 0.645257 -49.3784 -34.3089 38.9721 26.819 -64.4282 17.8901 PRESSAVG: 1004000 -34.35 -19.5049 -7.70138 -19.5049 27.9433 17.3239 -7.70139 17.3239 -4.25314 GPRESSAVG: 1004000 -34.0604 -19.065 -7.90143 -19.4913 27.6109 17.4101 -7.85529 17.2609 -4.33905 TIMING: 1004000 CPU: 2611.39, 0.00257334/step Wall: 2611.39, 0.00257334/step, 6.43048 hours remaining, 206.441406 MB of memory in use. ENERGY: 1004000 610.2765 1764.1618 1728.6393 100.3161 -211933.5048 18045.6332 0.0000 0.0000 34082.2349 -155602.2431 295.5788 -189684.4779 -155503.4393 298.5921 -103.8340 -73.9737 561709.2078 -3.5533 -3.5962 LDB: ============= START OF LOAD BALANCING ============== 2615.32 LDB: ============== END OF LOAD BALANCING =============== 2615.32 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2615.32 LDB: ============= START OF LOAD BALANCING ============== 2615.58 LDB: Largest compute 5840 load 0.021892 is 18.3% of average load 0.119556 LDB: Average compute 0.001339 is 1.1% of average load 0.119556 LDB: TIME 2615.58 LOAD: AVG 0.119556 MAX 0.162421 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.707 MB LDB: TIME 2615.58 LOAD: AVG 0.119556 MAX 0.162421 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.785 MB LDB: TIME 2615.58 LOAD: AVG 0.119556 MAX 0.162421 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.785 MB LDB: ============== END OF LOAD BALANCING =============== 2615.58 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2615.59 PRESSURE: 1005000 -313.614 -11.503 -21.1325 -11.5031 -24.2824 -225.636 -21.1313 -225.635 -336.67 GPRESSURE: 1005000 -318.458 -45.5125 32.4658 17.5336 -14.9025 -229.218 -28.4723 -216.155 -258.97 PRESSAVG: 1005000 6.17133 -11.2734 -15.8596 -11.2734 -13.1907 24.9944 -15.8596 24.9944 5.66084 GPRESSAVG: 1005000 6.28017 -11.497 -15.8678 -11.2123 -13.2747 24.8132 -15.6715 25.334 5.38927 TIMING: 1005000 CPU: 2613.98, 0.0025918/step Wall: 2613.98, 0.0025918/step, 6.4759 hours remaining, 204.734375 MB of memory in use. ENERGY: 1005000 614.8390 1766.4435 1740.1643 95.8388 -211936.5055 17866.2804 0.0000 0.0000 34449.9964 -155402.9431 298.7682 -189852.9395 -155307.7646 299.2040 -224.8555 -197.4436 561468.1200 -0.4528 -0.5351 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1005000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1005000 WRITING COORDINATES TO RESTART FILE AT STEP 1005000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1005000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1006000 -6.59732 -140.093 -227.721 -140.092 -306.762 -101.825 -227.722 -101.827 -372.846 GPRESSURE: 1006000 38.6621 -149.318 -209.566 -165.088 -324.712 -118.063 -160.04 -77.5395 -310.84 PRESSAVG: 1006000 -2.88983 -9.33713 -53.2363 -9.33715 -0.476731 0.861689 -53.2362 0.861745 11.5906 GPRESSAVG: 1006000 -2.90675 -8.77077 -52.3158 -9.41172 -0.601322 0.944767 -53.683 1.28526 11.728 TIMING: 1006000 CPU: 2616.6, 0.00261597/step Wall: 2616.6, 0.00261597/step, 6.53556 hours remaining, 204.734375 MB of memory in use. ENERGY: 1006000 634.8242 1769.0452 1708.1823 104.6471 -211990.0048 18087.2126 0.0000 0.0000 34598.9098 -155087.1836 300.0597 -189686.0934 -154993.3426 299.6001 -228.7350 -198.9632 563697.3057 2.7414 2.7400 PRESSURE: 1007000 43.3026 44.0816 131.89 44.0812 64.8117 18.1929 131.891 18.1939 305.23 GPRESSURE: 1007000 86.9214 -62.9937 149.545 119.347 66.765 125.802 46.1515 -52.1896 363.526 PRESSAVG: 1007000 -39.444 18.2576 -20.4055 18.2576 21.7386 1.92175 -20.4056 1.92174 31.8514 GPRESSAVG: 1007000 -39.5341 17.8742 -20.9773 18.4223 21.9356 1.89547 -20.0349 1.79478 31.7266 TIMING: 1007000 CPU: 2619.17, 0.00257252/step Wall: 2619.17, 0.00257252/step, 6.42631 hours remaining, 204.734375 MB of memory in use. ENERGY: 1007000 590.0678 1791.1565 1720.6054 106.4154 -212263.2275 18413.5497 0.0000 0.0000 34394.8830 -155246.5497 298.2903 -189641.4327 -155163.6536 299.7786 137.7813 172.4043 561802.0911 4.7153 4.7094 PRESSURE: 1008000 145.432 17.5397 -95.4099 17.5405 91.0967 -82.1262 -95.4096 -82.1257 -61.4356 GPRESSURE: 1008000 145.894 37.6315 -71.7466 -58.3995 147.943 -174.8 -114.086 -57.4312 -23.7252 PRESSAVG: 1008000 -20.0428 17.4351 -5.66756 17.4351 23.2965 -12.1744 -5.66755 -12.1744 -8.73809 GPRESSAVG: 1008000 -19.8096 17.5399 -5.68527 17.2971 23.0845 -12.3141 -5.85589 -12.3236 -8.84114 TIMING: 1008000 CPU: 2621.74, 0.00256728/step Wall: 2621.74, 0.00256728/step, 6.4125 hours remaining, 204.734375 MB of memory in use. ENERGY: 1008000 580.9634 1771.2540 1723.4286 99.5007 -212814.0711 18429.9405 0.0000 0.0000 34618.7719 -155590.2119 300.2319 -190208.9838 -155497.0244 298.3212 58.3644 90.0371 563458.1778 -1.8281 -1.8554 LDB: ============= START OF LOAD BALANCING ============== 2625.67 LDB: ============== END OF LOAD BALANCING =============== 2625.67 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2625.67 LDB: ============= START OF LOAD BALANCING ============== 2625.92 LDB: Largest compute 5840 load 0.020200 is 16.9% of average load 0.119514 LDB: Average compute 0.001339 is 1.1% of average load 0.119514 LDB: TIME 2625.93 LOAD: AVG 0.119514 MAX 0.162159 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.371 MB LDB: TIME 2625.93 LOAD: AVG 0.119514 MAX 0.162159 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.445 MB LDB: TIME 2625.93 LOAD: AVG 0.119514 MAX 0.162159 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.445 MB LDB: ============== END OF LOAD BALANCING =============== 2625.93 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2625.93 PRESSURE: 1009000 -237.073 69.1467 -64.879 69.1462 72.67 19.2892 -64.8798 19.2903 51.0269 GPRESSURE: 1009000 -191.74 21.6317 62.7484 77.2585 37.9709 50.0695 -164.545 82.3319 146.038 PRESSAVG: 1009000 6.65526 -23.5279 -0.369314 -23.5279 15.6083 1.10801 -0.369309 1.10795 -21.0557 GPRESSAVG: 1009000 6.25597 -23.6996 -1.02319 -23.5092 15.4478 0.913013 0.0513844 1.47011 -20.7633 TIMING: 1009000 CPU: 2624.32, 0.00258234/step Wall: 2624.32, 0.00258234/step, 6.4494 hours remaining, 206.359375 MB of memory in use. ENERGY: 1009000 594.1853 1792.2449 1740.2748 100.4534 -212632.5748 18296.3640 0.0000 0.0000 34382.9739 -155726.0785 298.1870 -190109.0524 -155625.6863 297.8825 -37.7922 -2.5770 563085.9378 0.4026 0.3135 PRESSURE: 1010000 -378.687 -64.327 -53.2553 -64.3262 -108.241 55.5824 -53.2548 55.5813 -336.425 GPRESSURE: 1010000 -266.723 -37.9453 -85.176 -46.5959 -128.533 50.8603 -38.2601 -30.7981 -320.794 PRESSAVG: 1010000 35.1787 7.1964 12.5071 7.19642 2.53609 -12.5093 12.5071 -12.5093 -29.647 GPRESSAVG: 1010000 35.3339 7.14282 12.8355 7.22454 2.45214 -12.1281 11.8706 -13.1382 -29.6233 TIMING: 1010000 CPU: 2626.89, 0.00257121/step Wall: 2626.89, 0.00257121/step, 6.42087 hours remaining, 206.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1010000 615.6654 1777.4574 1765.8130 99.4269 -212099.5384 17986.5687 0.0000 0.0000 34343.8643 -155510.7427 297.8478 -189854.6071 -155411.4364 298.8885 -274.4509 -238.6834 562816.4825 2.6893 2.7209 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1010000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1010000 WRITING COORDINATES TO RESTART FILE AT STEP 1010000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1010000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1011000 149.786 62.4262 -125.901 62.4265 -106.581 94.9336 -125.9 94.9337 -80.1119 GPRESSURE: 1011000 157.25 67.0602 -185.566 42.0935 -67.1949 182.429 -7.7757 115.519 -35.3957 PRESSAVG: 1011000 -5.62017 -10.9279 -14.1447 -10.9279 -25.4093 -0.639561 -14.1447 -0.639597 28.2792 GPRESSAVG: 1011000 -5.77542 -11.0664 -14.2405 -10.5095 -25.3163 -0.176381 -13.8739 -0.827886 28.3115 TIMING: 1011000 CPU: 2629.47, 0.00257897/step Wall: 2629.47, 0.00257897/step, 6.43954 hours remaining, 206.511719 MB of memory in use. ENERGY: 1011000 606.3691 1750.9081 1724.9776 106.8906 -212375.1919 18239.1632 0.0000 0.0000 34401.6385 -155545.2447 298.3488 -189946.8832 -155454.0657 298.6202 -12.3025 18.2197 561096.6938 -0.9168 -0.9267 PRESSURE: 1012000 95.9475 229.192 140.155 229.193 117.699 -3.54665 140.156 -3.54578 129.463 GPRESSURE: 1012000 125.621 234.41 51.1179 156.845 148.772 -40.158 204.76 -45.6757 169.809 PRESSAVG: 1012000 19.1188 1.28956 -4.79806 1.28955 10.0476 -24.9037 -4.79802 -24.9037 -14.7474 GPRESSAVG: 1012000 19.0254 1.17514 -4.50035 1.17065 9.77271 -24.9383 -4.74542 -24.7871 -14.7169 TIMING: 1012000 CPU: 2632.04, 0.00257127/step Wall: 2632.04, 0.00257127/step, 6.41959 hours remaining, 206.511719 MB of memory in use. ENERGY: 1012000 608.5581 1765.5259 1721.6564 98.5696 -213035.6049 18701.5835 0.0000 0.0000 34584.5846 -155555.1269 299.9355 -190139.7115 -155462.8146 298.5295 114.3699 148.0675 561738.9049 4.8063 4.6938 LDB: ============= START OF LOAD BALANCING ============== 2635.97 LDB: ============== END OF LOAD BALANCING =============== 2635.97 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2635.97 LDB: ============= START OF LOAD BALANCING ============== 2636.23 LDB: Largest compute 5840 load 0.020931 is 17.5% of average load 0.119602 LDB: Average compute 0.001342 is 1.1% of average load 0.119602 LDB: TIME 2636.23 LOAD: AVG 0.119602 MAX 0.162809 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.445 MB LDB: TIME 2636.23 LOAD: AVG 0.119602 MAX 0.162809 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.445 MB LDB: TIME 2636.23 LOAD: AVG 0.119602 MAX 0.162809 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.445 MB LDB: ============== END OF LOAD BALANCING =============== 2636.23 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2636.24 PRESSURE: 1013000 130.663 98.0113 123.341 98.0114 -50.2651 -43.266 123.341 -43.2666 -156.266 GPRESSURE: 1013000 142.12 -17.0156 113.492 144.69 5.8849 -62.0829 170.103 -106.096 -134.055 PRESSAVG: 1013000 -18.2013 8.74311 25.4746 8.74316 6.19887 -40.5357 25.4746 -40.5357 14.6296 GPRESSAVG: 1013000 -18.3502 8.62154 25.9349 8.87176 6.36981 -40.5383 24.9944 -40.3945 14.275 TIMING: 1013000 CPU: 2634.63, 0.00258323/step Wall: 2634.63, 0.00258323/step, 6.44876 hours remaining, 206.750000 MB of memory in use. ENERGY: 1013000 567.3762 1804.0912 1752.5584 103.7065 -212372.2522 18180.0456 0.0000 0.0000 34510.3390 -155454.1353 299.2916 -189964.4743 -155363.8850 298.6874 -25.2892 4.6501 563170.0072 0.8757 0.7649 PRESSURE: 1014000 325.353 -114.148 -20.5515 -114.148 1.93503 91.7248 -20.5512 91.7249 24.9754 GPRESSURE: 1014000 309.321 -55.7515 -97.4541 -137.771 56.8611 33.1539 8.38482 22.681 85.2872 PRESSAVG: 1014000 -2.62569 -22.2673 24.7302 -22.2673 -4.93705 12.3685 24.7302 12.3685 2.34314 GPRESSAVG: 1014000 -2.88679 -22.0124 24.2212 -22.3702 -4.88151 12.5016 24.7031 12.0238 2.30186 TIMING: 1014000 CPU: 2637.19, 0.00256324/step Wall: 2637.19, 0.00256324/step, 6.39812 hours remaining, 206.960938 MB of memory in use. ENERGY: 1014000 606.2212 1793.8052 1749.6376 92.8378 -212546.4177 18517.5583 0.0000 0.0000 34523.8634 -155262.4941 299.4088 -189786.3575 -155176.2459 298.9812 117.4211 150.4897 562785.0968 -1.7399 -1.8221 PRESSURE: 1015000 155.67 -142.241 -96.0078 -142.239 -268.961 199.645 -96.007 199.646 109.916 GPRESSURE: 1015000 194.432 -115.38 -150.872 -135.304 -209.771 163.232 -135.008 222.107 113.983 PRESSAVG: 1015000 30.7313 -1.06806 13.6937 -1.06804 -61.6043 0.828211 13.6937 0.828205 17.5498 GPRESSAVG: 1015000 31.0381 -0.976761 13.9051 -1.25108 -61.8799 0.59239 13.6095 0.901269 17.2349 TIMING: 1015000 CPU: 2639.76, 0.00257032/step Wall: 2639.76, 0.00257032/step, 6.4151 hours remaining, 206.960938 MB of memory in use. ENERGY: 1015000 590.5598 1809.6683 1756.6579 100.6095 -212214.2609 18092.3226 0.0000 0.0000 34470.3299 -155394.1129 298.9446 -189864.4428 -155302.0701 298.8630 -1.1251 32.8814 560043.7987 -4.4411 -4.5356 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1015000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1015000 WRITING COORDINATES TO RESTART FILE AT STEP 1015000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1015000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1016000 -40.7315 11.9701 71.9441 11.9699 -45.2729 -6.05637 71.9436 -6.05748 89.2928 GPRESSURE: 1016000 18.2257 -36.5722 62.8481 -30.2754 -49.5336 -14.1368 65.6888 -43.3238 142.434 PRESSAVG: 1016000 1.61375 -4.93342 -3.13382 -4.93345 -17.9991 20.3523 -3.13381 20.3524 3.22145 GPRESSAVG: 1016000 1.56005 -4.81083 -3.27502 -5.0777 -18.347 20.4479 -3.18323 20.533 3.45714 TIMING: 1016000 CPU: 2642.4, 0.00263603/step Wall: 2642.4, 0.00263603/step, 6.57837 hours remaining, 207.085938 MB of memory in use. ENERGY: 1016000 593.6665 1864.0241 1734.2839 97.3003 -212401.2850 18189.1347 0.0000 0.0000 34421.0274 -155501.8481 298.5170 -189922.8755 -155413.8461 298.8590 1.0961 37.0420 561708.6197 -4.3880 -4.4433 LDB: ============= START OF LOAD BALANCING ============== 2646.32 LDB: ============== END OF LOAD BALANCING =============== 2646.32 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2646.33 LDB: ============= START OF LOAD BALANCING ============== 2646.58 LDB: Largest compute 5840 load 0.022692 is 19.0% of average load 0.119591 LDB: Average compute 0.001341 is 1.1% of average load 0.119591 LDB: TIME 2646.59 LOAD: AVG 0.119591 MAX 0.162826 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.488 MB LDB: TIME 2646.59 LOAD: AVG 0.119591 MAX 0.162826 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.543 MB LDB: TIME 2646.59 LOAD: AVG 0.119591 MAX 0.162826 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.543 MB LDB: ============== END OF LOAD BALANCING =============== 2646.59 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2646.59 PRESSURE: 1017000 -66.4434 -16.0488 14.0212 -16.0495 -64.3924 95.7621 14.0226 95.763 -8.83328 GPRESSURE: 1017000 -19.8082 -2.98748 -9.38108 50.3259 -7.32922 33.1542 111.862 90.3394 -5.29076 PRESSAVG: 1017000 -45.3617 10.3037 -14.3724 10.3037 6.60719 17.3001 -14.3724 17.3001 37.599 GPRESSAVG: 1017000 -45.0037 10.4749 -13.8221 10.0868 6.71948 17.3768 -14.2656 17.0635 37.2238 TIMING: 1017000 CPU: 2644.99, 0.0025924/step Wall: 2644.99, 0.0025924/step, 6.46877 hours remaining, 205.925781 MB of memory in use. ENERGY: 1017000 620.6312 1863.9033 1726.8277 99.1125 -212695.4767 18395.1122 0.0000 0.0000 34267.4028 -155722.4871 297.1847 -189989.8899 -155640.6088 298.3901 -46.5564 -10.8094 561675.1106 -0.3851 -0.3535 PRESSURE: 1018000 11.675 70.1957 -13.277 70.1946 63.3434 65.1932 -13.2773 65.1913 -22.3006 GPRESSURE: 1018000 22.0644 -3.03869 19.9632 147.599 113.689 76.7773 -27.7215 100.831 23.73 PRESSAVG: 1018000 14.6788 4.55063 14.633 4.55063 1.03008 -0.591688 14.633 -0.59169 2.46712 GPRESSAVG: 1018000 14.5404 4.43549 14.2567 4.67579 1.06239 -0.309876 15.0358 -0.718445 2.45753 TIMING: 1018000 CPU: 2647.57, 0.00257723/step Wall: 2647.57, 0.00257723/step, 6.43019 hours remaining, 206.406250 MB of memory in use. ENERGY: 1018000 606.8790 1821.9735 1696.8626 109.9073 -212793.9208 18500.0307 0.0000 0.0000 34468.8660 -155589.4017 298.9319 -190058.2678 -155502.7090 298.2494 17.5726 53.1610 562362.6069 6.0587 6.0201 PRESSURE: 1019000 -102.614 84.0019 -84.0139 84.0016 204.05 86.6722 -84.0137 86.6715 -260.548 GPRESSURE: 1019000 -7.51122 53.7069 -80.933 143.893 194.565 47.3365 -87.7928 34.5308 -236.412 PRESSAVG: 1019000 9.59842 37.674 22.7492 37.674 9.4921 -10.9358 22.7492 -10.9359 -26.3608 GPRESSAVG: 1019000 9.92427 37.8723 22.5683 37.6597 9.41146 -11.7825 22.8283 -11.0374 -26.4276 TIMING: 1019000 CPU: 2650.14, 0.00257144/step Wall: 2650.14, 0.00257144/step, 6.41503 hours remaining, 206.406250 MB of memory in use. ENERGY: 1019000 628.7949 1759.7629 1733.8494 101.5788 -212730.7837 18362.3402 0.0000 0.0000 34522.1271 -155622.3304 299.3938 -190144.4576 -155526.4054 298.7925 -53.0374 -16.4527 561563.8265 -2.4234 -2.3640 PRESSURE: 1020000 -135.466 109.891 -68.2596 109.891 -174.558 52.6376 -68.2588 52.6377 -85.7963 GPRESSURE: 1020000 -108.821 81.8766 12.0112 186.891 -170.862 50.6857 -118.278 84.853 -13.751 PRESSAVG: 1020000 7.10513 8.84944 -24.4617 8.8494 -18.2048 -2.60242 -24.4617 -2.60241 20.0901 GPRESSAVG: 1020000 7.02544 8.39785 -24.1165 8.87405 -18.3489 -2.30141 -24.8101 -2.86532 20.3336 TIMING: 1020000 CPU: 2652.71, 0.00256935/step Wall: 2652.71, 0.00256935/step, 6.40909 hours remaining, 206.406250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1020000 634.7442 1815.2222 1730.3399 103.0058 -212221.7585 17988.4516 0.0000 0.0000 34525.3348 -155424.6599 299.4216 -189949.9947 -155336.8746 298.7385 -131.9402 -97.8116 561286.7940 2.9968 3.0034 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1020000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1020000 WRITING COORDINATES TO RESTART FILE AT STEP 1020000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1020000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 2656.67 LDB: ============== END OF LOAD BALANCING =============== 2656.67 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2656.67 LDB: ============= START OF LOAD BALANCING ============== 2656.93 LDB: Largest compute 5840 load 0.022532 is 18.8% of average load 0.119576 LDB: Average compute 0.001340 is 1.1% of average load 0.119576 LDB: TIME 2656.93 LOAD: AVG 0.119576 MAX 0.162837 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.797 MB LDB: TIME 2656.93 LOAD: AVG 0.119576 MAX 0.162837 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.797 MB LDB: TIME 2656.93 LOAD: AVG 0.119576 MAX 0.162837 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.797 MB LDB: ============== END OF LOAD BALANCING =============== 2656.94 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2656.94 PRESSURE: 1021000 325.848 -69.7336 201.177 -69.7332 283.918 65.063 201.176 65.0632 -136.353 GPRESSURE: 1021000 373.215 -127.166 115.822 -38.6079 277.261 34.0694 218.071 118.015 -86.5938 PRESSAVG: 1021000 -11.0485 11.4487 33.4693 11.4487 8.96046 2.52884 33.4693 2.52888 17.9772 GPRESSAVG: 1021000 -10.9986 11.7996 33.3181 11.3693 9.12865 2.73817 33.2596 2.35613 17.8738 TIMING: 1021000 CPU: 2655.33, 0.00262356/step Wall: 2655.33, 0.00262356/step, 6.5436 hours remaining, 207.238281 MB of memory in use. ENERGY: 1021000 553.7087 1805.3118 1725.5139 109.7713 -212539.3629 18360.3276 0.0000 0.0000 34638.4319 -155346.2977 300.4024 -189984.7296 -155252.0003 299.2397 157.8044 187.9607 560725.6143 5.2964 5.3346 PRESSURE: 1022000 -60.6643 10.6117 86.5281 10.6115 32.4567 -75.899 86.5291 -75.8989 -70.1219 GPRESSURE: 1022000 21.6126 30.0509 48.8323 15.2192 39.8667 -55.5762 16.1234 -64.8174 -53.7176 PRESSAVG: 1022000 40.5241 -12.9397 -2.32624 -12.9396 -1.88471 -29.4297 -2.32627 -29.4297 -41.4929 GPRESSAVG: 1022000 40.3216 -12.9199 -1.91167 -13.1752 -1.76565 -29.8363 -2.29757 -29.0194 -41.6172 TIMING: 1022000 CPU: 2657.9, 0.00257012/step Wall: 2657.9, 0.00257012/step, 6.40959 hours remaining, 207.238281 MB of memory in use. ENERGY: 1022000 653.0052 1798.4352 1712.5910 90.5632 -212548.1364 18513.9614 0.0000 0.0000 34463.7844 -155315.7960 298.8878 -189779.5804 -155225.2201 299.6916 -32.7765 2.5872 563250.9502 -0.9512 -1.0204 PRESSURE: 1023000 133.619 -56.981 -29.2386 -56.9799 -37.1927 -79.747 -29.2396 -79.7489 125.048 GPRESSURE: 1023000 197.363 -66.965 -48.0135 -110.147 -53.2813 -60.4661 53.8837 -108.596 183.814 PRESSAVG: 1023000 18.7569 -0.542547 -8.82895 -0.542556 -15.2321 13.2015 -8.82897 13.2016 -19.0876 GPRESSAVG: 1023000 19.0895 -0.617225 -9.04954 -0.734441 -15.3356 13.302 -8.54216 13.4178 -19.2094 TIMING: 1023000 CPU: 2660.48, 0.00257413/step Wall: 2660.48, 0.00257413/step, 6.41889 hours remaining, 207.238281 MB of memory in use. ENERGY: 1023000 627.6640 1753.8208 1718.1339 110.8693 -212460.0594 18419.8525 0.0000 0.0000 34518.1543 -155311.5646 299.3593 -189829.7189 -155222.2337 299.2966 73.8247 109.2986 562877.9953 -5.1876 -5.1518 PRESSURE: 1024000 183.474 114.571 45.3679 114.57 23.2446 121.437 45.3682 121.438 26.946 GPRESSURE: 1024000 212.459 83.1513 -14.226 184.382 52.3374 150.254 64.4043 56.6157 73.0228 PRESSAVG: 1024000 1.94159 33.6077 -28.5729 33.6077 15.9959 11.479 -28.5729 11.479 -26.4551 GPRESSAVG: 1024000 2.02531 33.3579 -28.8489 34.1245 15.9214 11.3272 -28.6139 11.5838 -26.527 TIMING: 1024000 CPU: 2663.05, 0.00257364/step Wall: 2663.05, 0.00257364/step, 6.41694 hours remaining, 207.238281 MB of memory in use. ENERGY: 1024000 605.8915 1803.9648 1724.8437 101.8341 -212718.8221 18623.7895 0.0000 0.0000 34479.9213 -155378.5772 299.0278 -189858.4985 -155294.0540 298.7909 77.8881 112.6062 562248.7840 -2.8392 -2.8601 LDB: ============= START OF LOAD BALANCING ============== 2666.98 LDB: ============== END OF LOAD BALANCING =============== 2666.98 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2666.98 LDB: ============= START OF LOAD BALANCING ============== 2667.24 LDB: Largest compute 5840 load 0.024516 is 20.5% of average load 0.119560 LDB: Average compute 0.001344 is 1.1% of average load 0.119560 LDB: TIME 2667.24 LOAD: AVG 0.11956 MAX 0.164173 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.316 MB LDB: TIME 2667.24 LOAD: AVG 0.11956 MAX 0.164173 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.316 MB LDB: TIME 2667.24 LOAD: AVG 0.11956 MAX 0.164173 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.316 MB LDB: ============== END OF LOAD BALANCING =============== 2667.24 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2667.25 PRESSURE: 1025000 -251.339 -139.343 -147.235 -139.343 -57.8369 -73.8196 -147.235 -73.819 -100.703 GPRESSURE: 1025000 -168.256 -121.605 -207.421 -114.281 -71.2132 -133.21 -117.615 -87.5019 -66.8539 PRESSAVG: 1025000 9.3191 1.65169 -18.0158 1.65169 -6.0479 -5.85347 -18.0157 -5.85348 -1.15916 GPRESSAVG: 1025000 9.13781 1.82026 -17.9852 1.09539 -6.04741 -5.69054 -17.8353 -6.29268 -1.03255 TIMING: 1025000 CPU: 2665.64, 0.0025953/step Wall: 2665.64, 0.0025953/step, 6.47022 hours remaining, 204.773438 MB of memory in use. ENERGY: 1025000 630.2069 1770.8594 1712.4593 103.2513 -212125.2539 18218.5229 0.0000 0.0000 34373.6889 -155316.2651 298.1065 -189689.9541 -155224.4420 299.0894 -136.6265 -102.1078 563253.8951 0.7040 0.6860 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1025000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1025000 WRITING COORDINATES TO RESTART FILE AT STEP 1025000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1025000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1026000 -52.8969 -42.4625 -57.2845 -42.4622 29.7693 63.0239 -57.2852 63.0244 -28.4975 GPRESSURE: 1026000 0.361082 11.8318 -124.358 -54.618 26.4049 -5.10268 -52.1735 72.3898 10.2395 PRESSAVG: 1026000 24.7975 -21.1559 -3.78162 -21.1558 2.34165 43.0301 -3.78166 43.0301 -27.8584 GPRESSAVG: 1026000 24.7575 -21.7037 -3.59103 -20.8788 2.37731 42.8397 -4.22264 43.1696 -27.8487 TIMING: 1026000 CPU: 2668.24, 0.00259191/step Wall: 2668.24, 0.00259191/step, 6.46107 hours remaining, 205.179688 MB of memory in use. ENERGY: 1026000 616.5273 1806.0904 1717.2111 112.4707 -212269.0820 18362.7082 0.0000 0.0000 34472.1195 -155181.9548 298.9601 -189654.0743 -155088.2936 299.3469 -17.2084 12.3352 562764.9520 -0.2398 -0.2379 PRESSURE: 1027000 -18.1449 43.3517 88.3937 43.3517 250.107 -86.5008 88.3928 -86.5013 -150.087 GPRESSURE: 1027000 41.287 -14.7828 116.508 54.2774 249.958 -109.801 32.951 -125.847 -111.022 PRESSAVG: 1027000 6.10318 -28.1595 -22.9178 -28.1596 3.82323 -16.2971 -22.9178 -16.2971 -20.3053 GPRESSAVG: 1027000 6.18535 -27.5741 -23.296 -28.4422 3.59436 -16.3466 -22.7327 -16.2351 -20.3317 TIMING: 1027000 CPU: 2670.81, 0.00257461/step Wall: 2670.81, 0.00257461/step, 6.41722 hours remaining, 205.179688 MB of memory in use. ENERGY: 1027000 616.2840 1807.8780 1727.6073 101.3264 -212535.9126 18374.2245 0.0000 0.0000 34541.0157 -155367.5767 299.5576 -189908.5924 -155272.9751 300.1416 27.2917 60.0745 562215.6059 -3.4596 -3.5173 PRESSURE: 1028000 163.2 170.537 61.3566 170.536 -117.513 -125.119 61.3565 -125.118 -44.1441 GPRESSURE: 1028000 188.957 216.64 -41.3406 117.905 -48.0073 -9.73133 27.6763 -140.733 -53.4877 PRESSAVG: 1028000 -12.3772 11.555 -6.85133 11.555 30.3368 -4.82674 -6.85129 -4.82671 -4.04097 GPRESSAVG: 1028000 -12.6475 11.468 -7.17752 11.8734 30.5237 -4.60589 -6.93238 -5.0206 -4.09953 TIMING: 1028000 CPU: 2673.39, 0.00258271/step Wall: 2673.39, 0.00258271/step, 6.43669 hours remaining, 205.179688 MB of memory in use. ENERGY: 1028000 611.8051 1773.0771 1743.2841 104.5462 -212600.3658 18424.3913 0.0000 0.0000 34563.6264 -155379.6356 299.7537 -189943.2620 -155288.2198 299.1960 0.5144 29.1540 562369.7537 4.6395 4.5922 LDB: ============= START OF LOAD BALANCING ============== 2677.32 LDB: ============== END OF LOAD BALANCING =============== 2677.32 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2677.32 LDB: ============= START OF LOAD BALANCING ============== 2677.58 LDB: Largest compute 5840 load 0.026154 is 21.9% of average load 0.119608 LDB: Average compute 0.001346 is 1.1% of average load 0.119608 LDB: TIME 2677.59 LOAD: AVG 0.119608 MAX 0.162328 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.312 MB LDB: TIME 2677.59 LOAD: AVG 0.119608 MAX 0.162328 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.375 MB LDB: TIME 2677.59 LOAD: AVG 0.119608 MAX 0.162328 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.375 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2677.59 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2677.59 PRESSURE: 1029000 170.399 -115.89 -61.6768 -115.89 -24.8009 -83.0992 -61.6774 -83.0999 -92.277 GPRESSURE: 1029000 176.417 -112.216 -90.9995 -188.178 22.5296 -127.75 -35.2429 -93.9074 -42.6343 PRESSAVG: 1029000 7.93929 16.4072 7.16332 16.4072 -26.1256 5.72122 7.16329 5.72121 16.5996 GPRESSAVG: 1029000 7.90518 16.5236 7.35086 16.712 -26.1141 5.32273 7.10511 5.84328 16.6257 TIMING: 1029000 CPU: 2675.99, 0.00259415/step Wall: 2675.99, 0.00259415/step, 6.46448 hours remaining, 205.695312 MB of memory in use. ENERGY: 1029000 604.2713 1795.6088 1735.2011 90.4977 -212336.0092 18301.5140 0.0000 0.0000 34605.5545 -155203.3619 300.1173 -189808.9164 -155107.0010 299.0967 17.7737 52.1040 561469.0369 -0.5289 -0.5277 PRESSURE: 1030000 184.378 -56.3222 -34.5989 -56.3223 -138.604 39.5809 -34.5983 39.5798 18.658 GPRESSURE: 1030000 247.865 -72.5032 -85.8789 -22.8748 -75.1869 -17.347 -122.529 83.049 -6.91608 PRESSAVG: 1030000 -11.5175 11.8571 -20.1062 11.8571 -38.8891 2.95525 -20.1061 2.9553 48.3045 GPRESSAVG: 1030000 -11.2954 11.8479 -20.1139 11.832 -38.7708 3.61077 -20.0538 2.46365 48.0254 TIMING: 1030000 CPU: 2678.57, 0.00258056/step Wall: 2678.57, 0.00258056/step, 6.4299 hours remaining, 205.695312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1030000 620.7060 1806.0914 1746.5643 107.0445 -212145.8306 18253.6890 0.0000 0.0000 34679.8162 -154931.9192 300.7614 -189611.7354 -154843.6771 299.9103 21.4774 55.2541 561765.4043 -0.7007 -0.6803 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1030000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1030000 WRITING COORDINATES TO RESTART FILE AT STEP 1030000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1030000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1031000 17.8039 -55.0955 -23.7603 -55.0963 -108.924 78.9575 -23.7594 78.9583 180.434 GPRESSURE: 1031000 76.5087 -118.21 20.8802 3.63728 -54.1587 65.8999 -21.095 139.119 168.801 PRESSAVG: 1031000 -3.83446 -45.2656 0.646531 -45.2656 -8.98098 -8.75524 0.646568 -8.75525 29.3936 GPRESSAVG: 1031000 -3.43579 -45.3162 1.11294 -45.2969 -9.19405 -9.33084 0.682382 -8.54586 29.2345 TIMING: 1031000 CPU: 2681.22, 0.00265347/step Wall: 2681.22, 0.00265347/step, 6.61083 hours remaining, 205.820312 MB of memory in use. ENERGY: 1031000 610.8305 1755.5946 1712.7043 98.6051 -211702.0562 18245.9912 0.0000 0.0000 34405.3132 -154873.0173 298.3807 -189278.3305 -154776.5076 300.3361 29.7713 63.7169 563694.5719 5.5260 5.5349 PRESSURE: 1032000 116.977 -50.4605 65.8093 -50.4617 264.021 -262.559 65.809 -262.56 52.9657 GPRESSURE: 1032000 103.76 3.94217 38.6131 7.30297 337.767 -248.819 114.991 -242.673 101.019 PRESSAVG: 1032000 20.9874 -29.0499 -27.6465 -29.0498 -18.6924 -1.28738 -27.6465 -1.28739 5.88801 GPRESSAVG: 1032000 20.4828 -28.615 -28.2774 -29.7906 -18.415 -0.767344 -27.1579 -1.04668 5.9297 TIMING: 1032000 CPU: 2683.8, 0.00257919/step Wall: 2683.8, 0.00257919/step, 6.42504 hours remaining, 205.820312 MB of memory in use. ENERGY: 1032000 611.4732 1813.2651 1740.8028 102.3431 -212536.1035 18571.3090 0.0000 0.0000 34638.0891 -155058.8212 300.3995 -189696.9103 -154964.2753 300.4730 144.6548 180.8485 561878.0243 2.7277 2.6658 LDB: ============= START OF LOAD BALANCING ============== 2687.73 LDB: ============== END OF LOAD BALANCING =============== 2687.73 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2687.73 LDB: ============= START OF LOAD BALANCING ============== 2687.99 LDB: Largest compute 5840 load 0.027171 is 22.7% of average load 0.119590 LDB: Average compute 0.001340 is 1.1% of average load 0.119590 LDB: TIME 2687.99 LOAD: AVG 0.11959 MAX 0.163302 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.781 MB LDB: TIME 2687.99 LOAD: AVG 0.11959 MAX 0.163302 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.844 MB LDB: TIME 2687.99 LOAD: AVG 0.11959 MAX 0.163302 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.844 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2687.99 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2688 PRESSURE: 1033000 -55.2476 -5.06291 88.9913 -5.06241 -123.048 11.7345 88.99 11.7339 96.2627 GPRESSURE: 1033000 -28.2565 -55.6509 120.873 -49.5101 -67.9749 74.3982 114.159 13.9584 99.7986 PRESSAVG: 1033000 24.8732 -0.830901 -8.50215 -0.830881 -39.1845 -19.6785 -8.50219 -19.6785 26.2725 GPRESSAVG: 1033000 24.6972 -0.972343 -8.76561 -0.46296 -39.1936 -20.2456 -8.99142 -19.6371 26.4899 TIMING: 1033000 CPU: 2686.4, 0.00259548/step Wall: 2686.4, 0.00259548/step, 6.4649 hours remaining, 207.105469 MB of memory in use. ENERGY: 1033000 610.5164 1797.8558 1724.7450 97.9281 -212123.8219 18073.9716 0.0000 0.0000 34822.1556 -154996.6494 301.9958 -189818.8050 -154903.3594 299.9521 -27.3443 1.1891 561266.9432 3.9871 3.9978 PRESSURE: 1034000 -189.417 26.7373 28.8788 26.7366 -93.3527 79.1631 28.8782 79.1644 -113.07 GPRESSURE: 1034000 -161.778 52.4007 -24.7907 52.4405 -70.4838 99.1165 -30.0394 62.329 -65.6615 PRESSAVG: 1034000 34.052 -0.332368 -11.7107 -0.332328 -20.3845 43.4948 -11.7107 43.4948 -5.59466 GPRESSAVG: 1034000 34.2903 -0.908485 -11.3643 -0.431341 -20.2383 43.5404 -11.9952 43.9117 -5.90596 TIMING: 1034000 CPU: 2688.98, 0.00258051/step Wall: 2688.98, 0.00258051/step, 6.42691 hours remaining, 207.171875 MB of memory in use. ENERGY: 1034000 629.6984 1823.6412 1718.3592 109.2115 -211834.0324 18148.8233 0.0000 0.0000 34628.4069 -154775.8919 300.3155 -189404.2988 -154677.7570 300.5048 -131.9465 -99.3079 562931.3510 2.6910 2.7154 PRESSURE: 1035000 -52.4741 22.1791 31.0219 22.1792 99.2758 34.7983 31.0222 34.7989 46.0626 GPRESSURE: 1035000 -20.7617 -64.5182 52.6673 56.4423 144.972 -40.0795 13.4632 56.7896 59.1765 PRESSAVG: 1035000 -11.6681 10.5233 -5.37999 10.5233 -26.5459 17.1333 -5.37998 17.1334 42.6819 GPRESSAVG: 1035000 -11.86 10.5183 -5.6517 10.66 -26.6946 17.0276 -4.8191 16.6109 43.1406 TIMING: 1035000 CPU: 2691.56, 0.00258096/step Wall: 2691.56, 0.00258096/step, 6.42731 hours remaining, 207.171875 MB of memory in use. ENERGY: 1035000 608.5759 1747.5851 1718.1862 93.4764 -211954.8287 18332.7656 0.0000 0.0000 34565.8067 -154888.4328 299.7726 -189454.2395 -154790.9377 300.7818 30.9548 61.1289 562280.0460 1.4893 1.5287 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1035000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1035000 WRITING COORDINATES TO RESTART FILE AT STEP 1035000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1035000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1036000 -228.128 50.4778 84.3855 50.476 -87.425 -28.6853 84.3853 -28.6842 -34.1085 GPRESSURE: 1036000 -182.924 -1.2014 -9.70048 149.703 -32.2883 -107.077 162.395 59.6794 -21.8758 PRESSAVG: 1036000 -17.2421 2.83735 -6.97574 2.83737 11.6411 20.5254 -6.97573 20.5255 10.1348 GPRESSAVG: 1036000 -17.0606 2.93072 -6.8085 2.67989 11.6043 21.0094 -7.19421 20.954 9.93391 TIMING: 1036000 CPU: 2694.18, 0.00262212/step Wall: 2694.18, 0.00262212/step, 6.52908 hours remaining, 207.171875 MB of memory in use. ENERGY: 1036000 601.9419 1786.7133 1713.9656 96.5410 -211725.5411 18007.1046 0.0000 0.0000 34528.6273 -154990.6474 299.4502 -189519.2746 -154893.1174 299.9899 -116.5539 -79.0292 564248.4495 1.5113 1.4925 LDB: ============= START OF LOAD BALANCING ============== 2698.11 LDB: ============== END OF LOAD BALANCING =============== 2698.11 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2698.11 LDB: ============= START OF LOAD BALANCING ============== 2698.37 LDB: Largest compute 5840 load 0.027310 is 22.8% of average load 0.119551 LDB: Average compute 0.001347 is 1.1% of average load 0.119551 LDB: TIME 2698.37 LOAD: AVG 0.119551 MAX 0.159893 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.977 MB LDB: TIME 2698.37 LOAD: AVG 0.119551 MAX 0.159893 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.086 MB LDB: TIME 2698.37 LOAD: AVG 0.119551 MAX 0.159893 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.086 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2698.37 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2698.38 PRESSURE: 1037000 -159.875 127.244 -99.9528 127.245 18.6683 36.2422 -99.952 36.2406 -78.5004 GPRESSURE: 1037000 -118.423 75.3043 -23.7027 91.1777 42.8289 19.0774 -148.673 -14.9277 -59.2804 PRESSAVG: 1037000 3.96239 -12.0323 -13.9467 -12.0322 5.21322 -7.12504 -13.9466 -7.12508 3.20587 GPRESSAVG: 1037000 3.91447 -11.7444 -13.5368 -12.5672 5.14949 -7.96139 -13.9949 -7.28463 2.96895 TIMING: 1037000 CPU: 2696.77, 0.00259327/step Wall: 2696.77, 0.00259327/step, 6.45651 hours remaining, 204.261719 MB of memory in use. ENERGY: 1037000 618.7466 1746.3594 1731.8773 85.1083 -211914.5822 18200.8241 0.0000 0.0000 34396.1012 -155135.5654 298.3008 -189531.6666 -155033.8487 300.2311 -73.2356 -44.9581 562063.0686 4.1272 4.0110 PRESSURE: 1038000 -53.6649 56.5177 -45.5855 56.518 118.101 187.962 -45.5864 187.964 -157.494 GPRESSURE: 1038000 -45.1297 -5.96858 -98.7501 113.089 139.156 106.838 67.1587 234.121 -90.7687 PRESSAVG: 1038000 -30.5986 -5.81151 -18.984 -5.81149 9.89639 -0.828856 -18.9841 -0.828845 3.77032 GPRESSAVG: 1038000 -30.6891 -6.21917 -19.128 -5.15687 9.7942 -0.269487 -19.1861 -1.3806 3.61414 TIMING: 1038000 CPU: 2699.35, 0.00257686/step Wall: 2699.35, 0.00257686/step, 6.41494 hours remaining, 204.261719 MB of memory in use. ENERGY: 1038000 606.2154 1736.1988 1699.9208 94.7443 -212134.1832 18172.3015 0.0000 0.0000 34621.3706 -155203.4318 300.2545 -189824.8024 -155109.3536 299.8206 -31.0193 1.0860 561804.2472 -5.6440 -5.7603 PRESSURE: 1039000 -189.617 123.615 -16.1147 123.614 -23.0319 102.157 -16.1153 102.156 -113.065 GPRESSURE: 1039000 -90.1182 90.9875 73.6526 149.867 -23.1225 66.5251 -40.0173 126.011 -112.615 PRESSAVG: 1039000 8.3811 -8.21316 -7.15779 -8.21315 18.3894 22.5424 -7.15776 22.5424 9.74536 GPRESSAVG: 1039000 7.98436 -7.93575 -7.11843 -8.31155 18.2901 22.4008 -7.28578 22.623 9.96593 TIMING: 1039000 CPU: 2701.93, 0.00257892/step Wall: 2701.93, 0.00257892/step, 6.41936 hours remaining, 204.261719 MB of memory in use. ENERGY: 1039000 573.7353 1779.3868 1722.9560 96.1930 -211551.1312 18051.2257 0.0000 0.0000 34423.3175 -154904.3168 298.5369 -189327.6343 -154812.3443 299.7680 -108.5713 -75.2853 564789.0407 12.1720 12.0801 PRESSURE: 1040000 -170.711 0.959498 135.873 0.959011 -4.87553 -47.6764 135.872 -47.6754 -31.9713 GPRESSURE: 1040000 -128.706 -133.977 154.472 17.0831 35.2883 -82.8077 165.486 63.2818 -19.0332 PRESSAVG: 1040000 25.6583 -22.5326 -0.725841 -22.5326 -0.631326 6.45935 -0.72587 6.45936 -22.222 GPRESSAVG: 1040000 25.8373 -22.6707 -0.630877 -22.4503 -0.958469 6.28304 -0.746177 6.62075 -22.301 TIMING: 1040000 CPU: 2704.51, 0.00258118/step Wall: 2704.51, 0.00258118/step, 6.42428 hours remaining, 204.261719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1040000 592.7933 1842.1203 1735.9989 92.4470 -212235.9433 18172.2536 0.0000 0.0000 34472.5288 -155327.8015 298.9636 -189800.3303 -155237.4352 299.6332 -69.1859 -37.4836 561084.5224 0.9350 0.8593 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1040000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1040000 WRITING COORDINATES TO RESTART FILE AT STEP 1040000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1040000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 2708.45 LDB: ============== END OF LOAD BALANCING =============== 2708.45 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2708.46 LDB: ============= START OF LOAD BALANCING ============== 2708.71 LDB: Largest compute 5840 load 0.024106 is 20.2% of average load 0.119581 LDB: Average compute 0.001343 is 1.1% of average load 0.119581 LDB: TIME 2708.72 LOAD: AVG 0.119581 MAX 0.160348 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.086 MB LDB: TIME 2708.72 LOAD: AVG 0.119581 MAX 0.160348 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.086 MB LDB: TIME 2708.72 LOAD: AVG 0.119581 MAX 0.160348 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.086 MB LDB: ============== END OF LOAD BALANCING =============== 2708.72 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2708.72 PRESSURE: 1041000 -318.011 -28.369 -83.3054 -28.3685 -87.2317 -13.3808 -83.3041 -13.3799 -113.953 GPRESSURE: 1041000 -325.133 -17.9587 -50.8669 -81.7326 -70.8995 85.51 -153.702 -49.9635 -38.5168 PRESSAVG: 1041000 -21.9798 8.42942 4.53326 8.42939 -4.30135 1.01869 4.53327 1.01873 39.5108 GPRESSAVG: 1041000 -22.3479 8.54871 4.4679 8.63594 -4.00677 1.46168 4.55283 0.733867 39.5173 TIMING: 1041000 CPU: 2707.11, 0.00260354/step Wall: 2707.11, 0.00260354/step, 6.4792 hours remaining, 207.289062 MB of memory in use. ENERGY: 1041000 601.2106 1762.1001 1708.5487 106.0253 -212083.0534 18074.6463 0.0000 0.0000 34458.1601 -155372.3624 298.8390 -189830.5225 -155280.6430 299.3138 -173.0651 -144.8498 562548.5565 4.4099 4.3875 PRESSURE: 1042000 -224.342 52.7078 -16.5497 52.7086 -269.157 30.8426 -16.5496 30.8417 -152.825 GPRESSURE: 1042000 -247.994 125.005 -38.8139 -9.06404 -220.769 8.11379 63.2049 20.7228 -76.1346 PRESSAVG: 1042000 -30.8537 -11.1133 -44.3224 -11.1133 9.14461 -5.76597 -44.3224 -5.76596 19.4104 GPRESSAVG: 1042000 -30.7842 -10.6625 -44.1479 -11.702 9.03755 -5.866 -44.3096 -5.62914 19.5192 TIMING: 1042000 CPU: 2709.69, 0.0025718/step Wall: 2709.69, 0.0025718/step, 6.39949 hours remaining, 207.425781 MB of memory in use. ENERGY: 1042000 579.9611 1781.8789 1730.7402 106.8571 -211746.2249 17809.6125 0.0000 0.0000 34507.2957 -155229.8794 299.2652 -189737.1751 -155134.7099 299.4703 -215.4415 -181.6324 562073.7572 -0.7662 -0.7425 PRESSURE: 1043000 -63.9465 -24.3208 -77.2244 -24.3206 -69.204 -83.7084 -77.2237 -83.7097 24.9718 GPRESSURE: 1043000 -91.7038 -11.4033 54.8809 -55.7865 3.02128 -111.465 -147.993 -81.8608 75.5239 PRESSAVG: 1043000 -29.5918 -8.70733 5.61195 -8.70736 19.8848 15.5368 5.61195 15.5368 3.94582 GPRESSAVG: 1043000 -29.3891 -9.21942 5.35284 -8.09474 19.8125 15.2044 5.86042 15.7571 3.80411 TIMING: 1043000 CPU: 2712.26, 0.00257143/step Wall: 2712.26, 0.00257143/step, 6.39786 hours remaining, 207.425781 MB of memory in use. ENERGY: 1043000 602.6865 1772.4105 1721.2865 100.1856 -211875.3062 18144.0975 0.0000 0.0000 34279.2886 -155255.3509 297.2878 -189534.6396 -155164.6234 298.9417 -36.0596 -4.3862 563717.7694 -1.9204 -1.9242 PRESSURE: 1044000 -11.2124 154.6 -3.86336 154.599 -186.461 -20.2639 -3.86362 -20.2653 -225.399 GPRESSURE: 1044000 6.83647 37.1534 14.4077 110.266 -176.638 45.8378 -33.7051 -61.0898 -174.625 PRESSAVG: 1044000 -7.97175 -9.02951 -30.6465 -9.02952 38.1221 -17.5296 -30.6465 -17.5296 -43.2056 GPRESSAVG: 1044000 -7.95201 -9.06111 -30.736 -9.37307 37.9298 -17.1263 -30.3167 -17.5556 -43.2436 TIMING: 1044000 CPU: 2714.83, 0.0025765/step Wall: 2714.83, 0.0025765/step, 6.40975 hours remaining, 207.425781 MB of memory in use. ENERGY: 1044000 566.0414 1800.9292 1707.1951 96.5444 -212210.7720 18006.5897 0.0000 0.0000 34428.5825 -155604.8898 298.5825 -190033.4723 -155507.6225 298.6876 -141.0243 -114.8088 562848.8673 -4.3518 -4.4219 LDB: ============= START OF LOAD BALANCING ============== 2718.76 LDB: ============== END OF LOAD BALANCING =============== 2718.76 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2718.76 LDB: ============= START OF LOAD BALANCING ============== 2719.02 LDB: Largest compute 5840 load 0.023602 is 19.7% of average load 0.119705 LDB: Average compute 0.001343 is 1.1% of average load 0.119705 LDB: TIME 2719.02 LOAD: AVG 0.119705 MAX 0.16275 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.371 MB LDB: TIME 2719.02 LOAD: AVG 0.119705 MAX 0.16275 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.441 MB LDB: TIME 2719.02 LOAD: AVG 0.119705 MAX 0.16275 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.441 MB LDB: ============== END OF LOAD BALANCING =============== 2719.03 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2719.03 PRESSURE: 1045000 54.4327 -51.0039 6.22525 -51.0046 -47.5461 -233.199 6.22618 -233.197 -97.3173 GPRESSURE: 1045000 53.7394 -70.4026 -44.2489 -0.0473869 46.9309 -153.198 15.406 -229.352 -81.2806 PRESSAVG: 1045000 4.00774 -4.19619 -21.0349 -4.19618 -31.2585 -11.7438 -21.0349 -11.7438 18.9579 GPRESSAVG: 1045000 3.79572 -4.04265 -21.3191 -3.58432 -31.06 -12.1771 -21.0217 -11.931 19.1662 TIMING: 1045000 CPU: 2717.42, 0.00258511/step Wall: 2717.42, 0.00258511/step, 6.43046 hours remaining, 205.671875 MB of memory in use. ENERGY: 1045000 578.7333 1783.2987 1714.5787 100.2129 -212276.4454 18329.8811 0.0000 0.0000 34625.1217 -155144.6189 300.2870 -189769.7406 -155051.8837 299.1569 -30.1436 6.4632 561379.0334 -2.7643 -2.6994 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1045000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1045000 WRITING COORDINATES TO RESTART FILE AT STEP 1045000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1045000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1046000 18.2856 -191.518 -40.7502 -191.518 -26.0587 -11.0237 -40.7511 -11.0224 -133.35 GPRESSURE: 1046000 99.295 -161.31 -88.2649 -200.901 -20.6519 20.9059 -12.4578 -53.9705 -110.289 PRESSAVG: 1046000 21.0552 -11.9718 -39.776 -11.9718 6.58139 -10.8689 -39.776 -10.8689 -22.5551 GPRESSAVG: 1046000 21.0684 -12.0319 -39.383 -12.3313 6.19425 -10.6334 -40.1992 -10.8413 -22.4551 TIMING: 1046000 CPU: 2720.06, 0.00263996/step Wall: 2720.06, 0.00263996/step, 6.56617 hours remaining, 205.671875 MB of memory in use. ENERGY: 1046000 559.1298 1767.3830 1729.6944 108.5692 -211607.8816 17863.3189 0.0000 0.0000 34346.0628 -155233.7235 297.8669 -189579.7863 -155139.0619 299.3601 -47.0411 -10.5486 560123.4838 1.6938 1.6025 PRESSURE: 1047000 -190.957 -36.8298 16.5956 -36.8305 -266.656 51.4465 16.5953 51.4452 -87.8887 GPRESSURE: 1047000 -185.842 -101.235 -41.3293 127.119 -230.494 50.8637 -72.795 72.7142 -36.0872 PRESSAVG: 1047000 9.61102 2.16202 7.0488 2.16203 12.3621 9.28863 7.04878 9.28868 -15.5449 GPRESSAVG: 1047000 9.47488 2.72282 7.03661 1.9206 12.5475 9.60833 7.22141 9.19166 -15.672 TIMING: 1047000 CPU: 2722.64, 0.00257771/step Wall: 2722.64, 0.00257771/step, 6.41061 hours remaining, 205.671875 MB of memory in use. ENERGY: 1047000 608.2822 1849.0126 1671.1546 99.5163 -212359.3763 18089.8687 0.0000 0.0000 34312.5780 -155728.9640 297.5765 -190041.5419 -155633.9770 298.9525 -181.8337 -150.8077 562320.4526 2.1427 2.1168 PRESSURE: 1048000 -53.7846 37.9946 -14.9678 37.9945 20.003 9.51101 -14.9669 9.51079 11.138 GPRESSURE: 1048000 -56.9814 -6.2431 47.0091 33.614 32.0134 108.057 6.78299 -56.3036 107.468 PRESSAVG: 1048000 -36.5623 -9.88908 -12.4066 -9.88906 26.3188 22.634 -12.4066 22.634 9.41134 GPRESSAVG: 1048000 -36.5074 -10.1802 -12.3875 -9.59163 26.476 22.4801 -12.3213 22.2591 9.28497 TIMING: 1048000 CPU: 2725.21, 0.00257391/step Wall: 2725.21, 0.00257391/step, 6.40045 hours remaining, 205.671875 MB of memory in use. ENERGY: 1048000 559.9926 1759.4989 1730.4175 102.6019 -212580.2938 18297.4246 0.0000 0.0000 34247.8635 -155882.4948 297.0152 -190130.3583 -155796.8779 297.7410 -7.5479 27.5000 561633.2958 -0.2774 -0.2488 LDB: ============= START OF LOAD BALANCING ============== 2729.13 LDB: ============== END OF LOAD BALANCING =============== 2729.14 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2729.14 LDB: ============= START OF LOAD BALANCING ============== 2729.39 LDB: Largest compute 5840 load 0.021921 is 18.3% of average load 0.119530 LDB: Average compute 0.001339 is 1.1% of average load 0.119530 LDB: TIME 2729.4 LOAD: AVG 0.11953 MAX 0.162557 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.773 MB LDB: TIME 2729.4 LOAD: AVG 0.11953 MAX 0.162557 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.773 MB LDB: TIME 2729.4 LOAD: AVG 0.11953 MAX 0.162557 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.773 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2729.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2729.4 PRESSURE: 1049000 -260.331 47.1628 4.52413 47.1622 -145.119 71.0947 4.52383 71.0936 88.2688 GPRESSURE: 1049000 -221.909 36.6278 6.06298 -12.0206 -79.3789 102.125 58.0977 100.404 93.5827 PRESSAVG: 1049000 6.84447 23.5219 -0.376713 23.5219 4.68365 -8.27125 -0.37673 -8.27119 -8.49229 GPRESSAVG: 1049000 6.97823 23.9276 -0.284504 23.2121 4.49625 -8.25185 -0.55479 -7.87703 -8.18759 TIMING: 1049000 CPU: 2727.8, 0.0025857/step Wall: 2727.8, 0.0025857/step, 6.42907 hours remaining, 206.082031 MB of memory in use. ENERGY: 1049000 618.6759 1766.7967 1702.2152 104.3223 -212234.2889 18200.0628 0.0000 0.0000 34375.5385 -155466.6775 298.1225 -189842.2160 -155365.3013 298.6653 -105.7270 -69.2351 563757.1105 1.0119 1.0956 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1050000 WRITING COORDINATES TO RESTART FILE AT STEP 1050000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1050000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1050000 -23.631 5.43252 13.7718 5.43346 206.005 -48.5755 13.7724 -48.5744 65.4877 GPRESSURE: 1050000 4.95654 28.1567 8.02613 -61.6236 253.14 -15.5108 33.4284 -98.2901 86.637 PRESSAVG: 1050000 -14.5449 -4.18535 1.16988 -4.18537 9.27829 10.4135 1.16987 10.4134 -1.662 GPRESSAVG: 1050000 -14.6386 -4.49595 0.988808 -4.21776 9.2923 10.4374 0.932995 10.4538 -1.67141 TIMING: 1050000 CPU: 2730.4, 0.00260374/step Wall: 2730.4, 0.00260374/step, 6.47319 hours remaining, 206.285156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1050000 571.9322 1759.8259 1738.1364 104.0966 -212744.6055 18525.9126 0.0000 0.0000 34535.0623 -155509.6396 299.5060 -190044.7019 -155418.8163 298.3163 82.6207 114.9111 562469.4024 -2.3095 -2.3392 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1050000 PRESSURE: 1051000 -141.433 104.709 -70.1875 104.707 -4.05989 54.8813 -70.1874 54.8828 -94.5635 GPRESSURE: 1051000 -111.531 64.3826 -98.558 110.777 13.555 50.6179 -72.5725 126.379 -65.3404 PRESSAVG: 1051000 16.9641 11.4501 -2.80906 11.4501 -0.526952 15.1613 -2.80908 15.1613 6.55282 GPRESSAVG: 1051000 16.6068 11.7466 -3.01958 11.4574 -0.403968 15.1971 -2.86638 15.0436 6.53131 TIMING: 1051000 CPU: 2732.98, 0.00257845/step Wall: 2732.98, 0.00257845/step, 6.40958 hours remaining, 206.285156 MB of memory in use. ENERGY: 1051000 590.8446 1746.9379 1729.8245 97.4008 -212139.3307 18070.3383 0.0000 0.0000 34570.6807 -155333.3039 299.8149 -189903.9846 -155241.8778 298.5645 -80.0188 -54.4387 561716.5332 7.6633 7.5780 PRESSURE: 1052000 -60.7244 -188.423 121.237 -188.424 -138.945 75.1293 121.237 75.129 -176.575 GPRESSURE: 1052000 -23.8924 -247.706 -12.7842 -182.8 -81.7819 96.6622 181.316 16.2994 -170.961 PRESSAVG: 1052000 -15.4878 -14.1062 23.735 -14.1062 14.0373 20.2401 23.735 20.2401 -2.37837 GPRESSAVG: 1052000 -15.5655 -14.087 23.1324 -14.2082 14.0977 19.9148 23.8255 20.4251 -2.25155 TIMING: 1052000 CPU: 2735.56, 0.00257788/step Wall: 2735.56, 0.00257788/step, 6.40747 hours remaining, 206.285156 MB of memory in use. ENERGY: 1052000 605.2400 1713.1145 1742.7515 101.0764 -211933.7091 17988.9660 0.0000 0.0000 34799.0286 -154983.5323 301.7952 -189782.5608 -154889.5078 300.4014 -125.4146 -92.2119 563598.0030 -1.2763 -1.2398 LDB: ============= START OF LOAD BALANCING ============== 2739.48 LDB: ============== END OF LOAD BALANCING =============== 2739.48 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2739.49 LDB: ============= START OF LOAD BALANCING ============== 2739.74 LDB: Largest compute 5840 load 0.024093 is 20.1% of average load 0.119586 LDB: Average compute 0.001344 is 1.1% of average load 0.119586 LDB: TIME 2739.75 LOAD: AVG 0.119586 MAX 0.162212 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.926 MB LDB: TIME 2739.75 LOAD: AVG 0.119586 MAX 0.162212 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.129 MB LDB: TIME 2739.75 LOAD: AVG 0.119586 MAX 0.162212 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.129 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2739.75 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2739.75 PRESSURE: 1053000 -171.585 45.1639 -29.6797 45.1641 -240.259 -23.4381 -29.6799 -23.4381 -283.758 GPRESSURE: 1053000 -110.304 38.1119 -143.777 33.8052 -184.147 -72.4714 -64.3001 27.979 -306.345 PRESSAVG: 1053000 31.5742 -5.41565 -42.3575 -5.41567 -3.09483 -0.519675 -42.3574 -0.519669 -29.5017 GPRESSAVG: 1053000 31.6481 -5.1241 -42.0219 -5.26138 -3.21895 -0.239548 -42.323 -1.06486 -29.5072 TIMING: 1053000 CPU: 2738.14, 0.00258816/step Wall: 2738.14, 0.00258816/step, 6.4323 hours remaining, 205.496094 MB of memory in use. ENERGY: 1053000 582.6352 1779.3079 1735.1764 97.1502 -211599.3840 17765.1208 0.0000 0.0000 34525.5174 -155114.4761 299.4232 -189639.9935 -155020.6852 299.9293 -231.8676 -200.2652 562913.9012 -0.3408 -0.3593 PRESSURE: 1054000 -31.3768 -105.825 19.8727 -105.824 -119.64 45.979 19.8732 45.9788 139.094 GPRESSURE: 1054000 -33.3971 -160.209 75.7066 -5.9319 -33.3165 75.2342 19.4481 -61.4388 152.885 PRESSAVG: 1054000 -5.00544 17.3839 -10.3935 17.3839 -23.5041 19.7543 -10.3935 19.7544 12.5947 GPRESSAVG: 1054000 -5.0886 17.5291 -10.5654 17.29 -23.3483 19.3075 -10.147 20.4127 12.501 TIMING: 1054000 CPU: 2740.72, 0.0025757/step Wall: 2740.72, 0.0025757/step, 6.40061 hours remaining, 205.640625 MB of memory in use. ENERGY: 1054000 604.0776 1776.5956 1727.1689 96.0975 -212190.7508 18217.3478 0.0000 0.0000 34437.8734 -155331.5900 298.6631 -189769.4634 -155244.5930 299.7524 -3.9743 28.7237 561790.1077 -5.3049 -5.3120 PRESSURE: 1055000 15.1237 -73.158 -91.0786 -73.1587 196.806 114.637 -91.078 114.637 102.292 GPRESSURE: 1055000 58.3055 -92.0566 -56.6632 64.0962 191.505 40.5805 -14.2672 113.514 152.079 PRESSAVG: 1055000 -14.2918 -25.1401 28.6226 -25.1401 -3.89189 -1.97265 28.6226 -1.97266 19.3012 GPRESSAVG: 1055000 -14.1162 -25.2609 28.7423 -24.671 -4.17452 -1.73104 28.9635 -1.8466 19.0702 TIMING: 1055000 CPU: 2743.3, 0.00257739/step Wall: 2743.3, 0.00257739/step, 6.40409 hours remaining, 205.640625 MB of memory in use. ENERGY: 1055000 608.1681 1727.6902 1733.8660 102.6357 -212402.0805 18554.2247 0.0000 0.0000 35091.1119 -154584.3839 304.3283 -189675.4958 -154496.0866 300.5708 104.7407 133.9631 563525.6687 0.3725 0.2598 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1055000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1055000 WRITING COORDINATES TO RESTART FILE AT STEP 1055000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1055000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1056000 -141.174 -0.240357 -16.1379 -0.240097 6.41703 86.1559 -16.1373 86.1544 31.5701 GPRESSURE: 1056000 -68.8784 -26.9228 4.76677 -38.0465 38.0041 117.647 40.3159 12.6904 25.1658 PRESSAVG: 1056000 14.6691 -19.7361 16.2717 -19.7361 -11.5956 -8.93285 16.2717 -8.93286 7.06858 GPRESSAVG: 1056000 14.3282 -20.2292 15.744 -19.51 -11.3854 -8.91546 16.5456 -9.13491 7.17882 TIMING: 1056000 CPU: 2745.9, 0.00259816/step Wall: 2745.9, 0.00259816/step, 6.45499 hours remaining, 205.765625 MB of memory in use. ENERGY: 1056000 605.6915 1734.4984 1743.2378 96.6989 -212001.7643 18183.2213 0.0000 0.0000 34447.8982 -155190.5182 298.7500 -189638.4164 -155087.1634 300.7867 -34.3957 -1.9029 562306.1108 3.3807 3.3739 LDB: ============= START OF LOAD BALANCING ============== 2749.82 LDB: ============== END OF LOAD BALANCING =============== 2749.82 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2749.82 LDB: ============= START OF LOAD BALANCING ============== 2750.08 LDB: Largest compute 5840 load 0.023546 is 19.7% of average load 0.119561 LDB: Average compute 0.001347 is 1.1% of average load 0.119561 LDB: TIME 2750.09 LOAD: AVG 0.119561 MAX 0.164012 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.18 MB LDB: TIME 2750.09 LOAD: AVG 0.119561 MAX 0.164012 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.363 MB LDB: TIME 2750.09 LOAD: AVG 0.119561 MAX 0.164012 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.363 MB LDB: ============== END OF LOAD BALANCING =============== 2750.09 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2750.09 PRESSURE: 1057000 -215.523 12.811 109.172 12.8121 -100.674 177.619 109.171 177.619 -25.6773 GPRESSURE: 1057000 -244.361 49.9823 67.5271 -98.3021 -7.69619 104.094 66.5943 162.158 10.3736 PRESSAVG: 1057000 -7.90235 -31.1543 10.5277 -31.1544 -1.98812 1.00385 10.5277 1.00379 21.8124 GPRESSAVG: 1057000 -7.5736 -30.6894 10.857 -31.5394 -2.08801 1.23226 9.71075 0.693708 21.8323 TIMING: 1057000 CPU: 2748.48, 0.00258716/step Wall: 2748.48, 0.00258716/step, 6.42693 hours remaining, 205.492188 MB of memory in use. ENERGY: 1057000 643.1957 1846.7070 1705.1788 100.8826 -212536.2972 18345.8239 0.0000 0.0000 34481.3391 -155413.1702 299.0401 -189894.5093 -155314.1415 298.9351 -113.9582 -80.5613 563876.4098 3.9740 4.0569 PRESSURE: 1058000 -36.195 -73.4127 53.4167 -73.4124 -62.6517 -74.8786 53.4176 -74.8804 54.7868 GPRESSURE: 1058000 2.38682 -69.2384 21.6609 -31.9631 35.2968 -10.1909 -1.38533 -113.245 29.1016 PRESSAVG: 1058000 -15.5025 0.796268 12.9325 0.796275 27.54 16.7353 12.9325 16.7353 -4.82109 GPRESSAVG: 1058000 -15.6898 0.428959 13.0391 1.2951 27.6689 16.4034 13.4028 17.2045 -5.04758 TIMING: 1058000 CPU: 2751.06, 0.0025807/step Wall: 2751.06, 0.0025807/step, 6.41016 hours remaining, 205.562500 MB of memory in use. ENERGY: 1058000 607.0152 1743.3018 1735.6182 91.0737 -212650.1663 18310.4821 0.0000 0.0000 34473.2751 -155689.4003 298.9701 -190162.6754 -155588.3087 299.1533 -14.6866 22.2617 561554.0748 2.4055 2.3105 PRESSURE: 1059000 -222.305 169.922 167.234 169.921 -150.394 -118.006 167.234 -118.004 -50.9674 GPRESSURE: 1059000 -152.394 262.594 232.166 56.907 -90.7764 -111.127 123.245 -19.2795 -66.5623 PRESSAVG: 1059000 1.53768 -9.40256 19.8705 -9.40253 -9.11085 7.61798 19.8705 7.61806 22.4313 GPRESSAVG: 1059000 1.53117 -9.63691 19.9784 -9.42207 -8.96673 7.53129 19.6674 8.15765 22.6635 TIMING: 1059000 CPU: 2753.64, 0.00257575/step Wall: 2753.64, 0.00257575/step, 6.39716 hours remaining, 205.562500 MB of memory in use. ENERGY: 1059000 618.8624 1800.3057 1745.7256 100.8706 -212224.4818 18031.3818 0.0000 0.0000 34459.2564 -155468.0793 298.8485 -189927.3357 -155377.1179 298.5864 -141.2223 -103.2444 561757.8424 4.9527 5.0760 PRESSURE: 1060000 100.004 -82.2037 52.541 -82.2038 429.937 84.2327 52.5407 84.2341 118.638 GPRESSURE: 1060000 141.868 -21.1889 11.8699 -148.092 431.748 109.891 41.3128 131.454 165.677 PRESSAVG: 1060000 20.5589 -5.63444 27.3254 -5.63448 -14.0714 17.7189 27.3254 17.7189 -1.5816 GPRESSAVG: 1060000 20.8001 -5.53765 26.9891 -5.49421 -14.1932 17.9647 27.2514 17.3024 -1.7358 TIMING: 1060000 CPU: 2756.22, 0.00257847/step Wall: 2756.22, 0.00257847/step, 6.40319 hours remaining, 205.562500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1060000 602.2911 1886.3838 1714.1554 96.2105 -213054.0714 18631.0160 0.0000 0.0000 34394.9784 -155729.0362 298.2911 -190124.0146 -155645.6349 298.2872 216.1930 246.4307 560462.3867 1.6353 1.6237 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1060000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1060000 WRITING COORDINATES TO RESTART FILE AT STEP 1060000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1060000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 2760.2 LDB: ============== END OF LOAD BALANCING =============== 2760.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2760.2 LDB: ============= START OF LOAD BALANCING ============== 2760.46 LDB: Largest compute 5840 load 0.023700 is 19.8% of average load 0.119665 LDB: Average compute 0.001343 is 1.1% of average load 0.119665 LDB: TIME 2760.46 LOAD: AVG 0.119665 MAX 0.164074 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.906 MB LDB: TIME 2760.46 LOAD: AVG 0.119665 MAX 0.164074 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.965 MB LDB: TIME 2760.46 LOAD: AVG 0.119665 MAX 0.164074 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.965 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2760.46 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2760.47 PRESSURE: 1061000 -125.243 -17.466 -21.1225 -17.4666 19.8314 64.5037 -21.1218 64.5038 -89.7636 GPRESSURE: 1061000 -98.9072 -69.7991 -12.8582 28.6504 23.4798 41.8763 79.7673 63.676 -29.6061 PRESSAVG: 1061000 -18.4349 8.71846 4.88623 8.71847 11.6946 -4.67235 4.88625 -4.67231 0.227859 GPRESSAVG: 1061000 -18.6395 8.7873 5.11939 8.93067 11.7754 -5.07162 4.85904 -4.65566 0.206747 TIMING: 1061000 CPU: 2758.86, 0.00264437/step Wall: 2758.86, 0.00264437/step, 6.56611 hours remaining, 205.746094 MB of memory in use. ENERGY: 1061000 631.6090 1861.7852 1753.1751 111.1434 -212333.3332 18083.7362 0.0000 0.0000 34469.4243 -155422.4600 298.9367 -189891.8843 -155328.5438 298.1853 -65.0584 -35.0112 560446.3526 -2.1708 -2.2191 PRESSURE: 1062000 15.9815 189.006 -8.02239 189.008 -89.3712 -137.353 -8.02153 -137.353 -160.118 GPRESSURE: 1062000 44.1947 180.506 -26.7747 190.322 -15.9149 -83.1558 -69.3901 -186.494 -161.553 PRESSAVG: 1062000 17.4929 -8.58037 33.9854 -8.58038 -21.2168 -33.488 33.9853 -33.4881 6.43259 GPRESSAVG: 1062000 17.6443 -8.65779 33.9919 -9.13482 -21.3716 -33.2813 33.8571 -33.2978 6.46199 TIMING: 1062000 CPU: 2761.43, 0.00256954/step Wall: 2761.43, 0.00256954/step, 6.3796 hours remaining, 206.152344 MB of memory in use. ENERGY: 1062000 623.2234 1756.7894 1729.6873 96.8080 -212132.7594 18164.2088 0.0000 0.0000 34377.7672 -155384.2754 298.1418 -189762.0426 -155289.3186 299.2428 -77.8359 -44.4243 561045.0674 0.9029 0.9116 PRESSURE: 1063000 -4.10769 -72.6688 -86.7809 -72.6682 -24.571 -124.434 -86.7812 -124.434 104.049 GPRESSURE: 1063000 34.6711 -14.6323 -136.803 -97.2499 -8.8942 -158.958 -45.0417 -151.39 157.543 PRESSAVG: 1063000 24.7467 2.29465 21.4681 2.29464 -37.2328 19.1046 21.468 19.1046 20.0265 GPRESSAVG: 1063000 24.7252 2.10033 21.3072 2.66811 -37.1724 18.8068 22.1463 19.5856 19.8011 TIMING: 1063000 CPU: 2764, 0.00256794/step Wall: 2764, 0.00256794/step, 6.37492 hours remaining, 206.152344 MB of memory in use. ENERGY: 1063000 615.7939 1799.5019 1736.7597 107.0617 -212576.1347 18309.8956 0.0000 0.0000 34545.8154 -155461.3064 299.5992 -190007.1218 -155372.3339 299.0106 25.1234 61.1067 561274.2260 2.5135 2.4513 PRESSURE: 1064000 -64.7075 -3.47239 164.679 -3.47125 -60.2431 2.98424 164.677 2.98501 253.394 GPRESSURE: 1064000 -56.4398 -79.0681 143.894 -20.0701 -23.6427 55.7479 67.1479 79.9626 301.535 PRESSAVG: 1064000 -24.5445 18.3376 -5.08808 18.3376 22.1606 18.8809 -5.0881 18.8809 31.807 GPRESSAVG: 1064000 -24.8627 17.9721 -4.89242 18.6773 21.8204 18.6245 -5.8499 18.2798 31.9491 TIMING: 1064000 CPU: 2766.56, 0.00256596/step Wall: 2766.56, 0.00256596/step, 6.36929 hours remaining, 206.152344 MB of memory in use. ENERGY: 1064000 610.4359 1791.6545 1728.6261 113.2025 -212461.0687 18410.2397 0.0000 0.0000 34208.8693 -155598.0407 296.6771 -189806.9101 -155508.8431 298.9797 42.8146 73.8174 559538.1179 9.8077 9.6356 LDB: ============= START OF LOAD BALANCING ============== 2770.49 LDB: ============== END OF LOAD BALANCING =============== 2770.49 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2770.49 LDB: ============= START OF LOAD BALANCING ============== 2770.75 LDB: Largest compute 5840 load 0.020381 is 17.0% of average load 0.119563 LDB: Average compute 0.001342 is 1.1% of average load 0.119563 LDB: TIME 2770.75 LOAD: AVG 0.119563 MAX 0.163355 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.586 MB LDB: TIME 2770.75 LOAD: AVG 0.119563 MAX 0.163355 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.586 MB LDB: TIME 2770.75 LOAD: AVG 0.119563 MAX 0.163355 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.586 MB LDB: ============== END OF LOAD BALANCING =============== 2770.75 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2770.76 PRESSURE: 1065000 347.615 25.4224 -140.547 25.4239 50.0885 -183.961 -140.548 -183.961 75.203 GPRESSURE: 1065000 370.869 1.3715 -166.925 -10.7613 80.4419 -159.671 -81.5536 -172.9 120.657 PRESSAVG: 1065000 9.53751 -17.2479 -22.1543 -17.2479 -31.6938 -11.2913 -22.1542 -11.2912 22.2577 GPRESSAVG: 1065000 9.88546 -16.4781 -22.3071 -17.7368 -31.8653 -11.0661 -21.5356 -11.2899 21.9436 TIMING: 1065000 CPU: 2769.15, 0.00258153/step Wall: 2769.15, 0.00258153/step, 6.4072 hours remaining, 204.976562 MB of memory in use. ENERGY: 1065000 619.9683 1821.6657 1729.0165 107.1154 -212597.6651 18484.7622 0.0000 0.0000 34455.3437 -155379.7935 298.8146 -189835.1371 -155291.4855 298.9578 157.6353 190.6558 560546.9202 0.0338 -0.0121 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1065000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1065000 WRITING COORDINATES TO RESTART FILE AT STEP 1065000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1065000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1066000 311.771 -129.511 -119.8 -129.51 -205.951 35.4351 -119.8 35.4346 164.423 GPRESSURE: 1066000 300.43 -86.8277 -147.266 -139.072 -106.673 19.4458 -101.689 -16.1939 183.872 PRESSAVG: 1066000 27.2875 18.6713 -6.90254 18.6714 -22.2086 -1.12909 -6.90253 -1.12908 5.75086 GPRESSAVG: 1066000 27.3079 17.7994 -7.07493 19.2321 -22.2392 -0.981828 -6.49342 -1.20687 5.89218 TIMING: 1066000 CPU: 2771.76, 0.00260934/step Wall: 2771.76, 0.00260934/step, 6.47551 hours remaining, 205.101562 MB of memory in use. ENERGY: 1066000 584.4455 1834.1997 1730.0136 100.1888 -212980.3291 18728.0789 0.0000 0.0000 34418.4484 -155584.9542 298.4946 -190003.4026 -155495.9203 299.2835 90.0809 125.8762 561195.4082 3.6099 3.6536 PRESSURE: 1067000 2.83163 7.91118 28.1179 7.91109 5.44036 -99.9073 28.1174 -99.9071 346.043 GPRESSURE: 1067000 11.5197 75.5083 120.478 1.6335 -28.5878 -156.616 -43.3862 -126.095 459.789 PRESSAVG: 1067000 24.4116 -16.4098 7.99437 -16.4098 -21.8444 27.9063 7.99435 27.9063 3.51178 GPRESSAVG: 1067000 24.1834 -15.9432 8.35242 -16.7258 -21.5784 27.6986 7.19701 28.2743 3.48932 TIMING: 1067000 CPU: 2774.33, 0.00257538/step Wall: 2774.33, 0.00257538/step, 6.39053 hours remaining, 205.101562 MB of memory in use. ENERGY: 1067000 600.5350 1854.5484 1736.8720 105.3180 -212473.3290 18396.0408 0.0000 0.0000 34284.6126 -155495.4022 297.3339 -189780.0148 -155410.7751 298.3859 118.1050 147.5737 561674.2693 2.0263 2.0314 PRESSURE: 1068000 -19.1497 -14.0972 -9.50944 -14.0961 -40.1122 104.524 -9.50941 104.523 -60.6607 GPRESSURE: 1068000 14.9963 -59.1641 2.55308 12.5654 -24.4719 57.8209 27.6405 149.5 -14.1548 PRESSAVG: 1068000 -3.96792 -4.93299 56.1185 -4.93299 3.85064 -1.05143 56.1185 -1.05146 -21.5042 GPRESSAVG: 1068000 -3.94174 -5.06311 56.0816 -4.69442 3.61254 -1.10496 55.934 -1.50097 -21.3163 TIMING: 1068000 CPU: 2776.9, 0.00257215/step Wall: 2776.9, 0.00257215/step, 6.38178 hours remaining, 205.101562 MB of memory in use. ENERGY: 1068000 576.9207 1769.6259 1751.4377 89.1800 -212243.4579 18052.7397 0.0000 0.0000 34472.4651 -155531.0888 298.9631 -190003.5539 -155439.3913 298.8008 -39.9742 -7.8768 561470.2888 -7.2071 -7.2152 LDB: ============= START OF LOAD BALANCING ============== 2780.83 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 2780.83 LDB: =============== DONE WITH MIGRATION ================ 2780.83 LDB: ============= START OF LOAD BALANCING ============== 2781.09 LDB: Largest compute 5840 load 0.019703 is 16.5% of average load 0.119623 LDB: Average compute 0.001335 is 1.1% of average load 0.119623 LDB: TIME 2781.09 LOAD: AVG 0.119623 MAX 0.161856 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.977 MB LDB: TIME 2781.09 LOAD: AVG 0.119623 MAX 0.161856 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.977 MB LDB: TIME 2781.09 LOAD: AVG 0.119623 MAX 0.161856 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.977 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2781.09 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2781.1 PRESSURE: 1069000 -98.3061 -222.289 72.1179 -222.288 137.899 -110 72.1168 -110.001 -62.387 GPRESSURE: 1069000 -36.9272 -201.91 188.227 -182.981 158.92 -67.428 78.4375 -113.706 -45.6442 PRESSAVG: 1069000 -25.2499 -8.25659 -10.949 -8.25659 30.5616 -11.549 -10.949 -11.549 -2.17897 GPRESSAVG: 1069000 -25.0932 -7.73976 -11.1589 -8.56032 30.6188 -11.6219 -10.4765 -11.4103 -2.49683 TIMING: 1069000 CPU: 2779.49, 0.00258743/step Wall: 2779.49, 0.00258743/step, 6.41898 hours remaining, 205.503906 MB of memory in use. ENERGY: 1069000 570.3894 1757.8830 1722.8614 100.9440 -212105.2076 18304.0680 0.0000 0.0000 34478.4238 -155170.6380 299.0148 -189649.0617 -155073.8642 299.1669 -7.5980 25.4497 562832.1925 1.0442 1.0096 PRESSURE: 1070000 -46.2883 100.135 50.183 100.133 -205.025 -122.838 50.1841 -122.838 -173.286 GPRESSURE: 1070000 -47.7737 92.0811 123.749 52.3113 -111.379 -167.657 -23.6148 -31.0547 -158.768 PRESSAVG: 1070000 19.4666 8.75248 -21.4561 8.75243 -7.2187 -6.40961 -21.4561 -6.40962 2.95364 GPRESSAVG: 1070000 19.3022 8.53517 -21.194 9.13035 -7.11065 -6.59283 -21.6292 -6.34961 3.15193 TIMING: 1070000 CPU: 2782.06, 0.0025737/step Wall: 2782.06, 0.0025737/step, 6.3842 hours remaining, 205.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1070000 599.3907 1773.9628 1708.2181 99.9128 -211844.8181 18040.6109 0.0000 0.0000 34537.5833 -155085.1394 299.5278 -189622.7228 -154988.9842 299.4848 -141.5330 -105.9733 562298.8875 5.0672 5.1145 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1070000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1070000 WRITING COORDINATES TO RESTART FILE AT STEP 1070000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1070000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1071000 -40.7149 -23.767 151.425 -23.7671 17.4807 245.305 151.425 245.305 -17.1223 GPRESSURE: 1071000 -20.7186 42.8922 124.925 -63.4576 98.0613 246.689 128.14 219.449 -23.9276 PRESSAVG: 1071000 0.170311 -43.9184 7.5207 -43.9184 18.9193 23.5037 7.52072 23.5037 -12.7081 GPRESSAVG: 1071000 0.0687701 -43.2388 7.32513 -43.7472 18.924 24.2656 7.26034 23.3612 -12.7051 TIMING: 1071000 CPU: 2784.65, 0.00258891/step Wall: 2784.65, 0.00258891/step, 6.42121 hours remaining, 205.910156 MB of memory in use. ENERGY: 1071000 618.0320 1752.4338 1718.7839 92.4456 -211855.5603 18202.7175 0.0000 0.0000 34615.1380 -154856.0094 300.2004 -189471.1474 -154755.9181 300.3556 -13.4521 17.8050 563070.1384 2.1272 2.0959 PRESSURE: 1072000 -235.605 87.7341 112.842 87.7336 -101.614 -54.2232 112.842 -54.222 80.6324 GPRESSURE: 1072000 -159.719 58.1392 58.5888 149.359 -78.2573 -5.39719 140.804 -76.7886 69.9975 PRESSAVG: 1072000 -13.1833 -14.8175 -6.8194 -14.8175 -0.283581 1.22474 -6.8194 1.22479 34.8671 GPRESSAVG: 1072000 -13.2964 -15.2237 -6.20071 -14.7401 -0.273507 1.06393 -6.85345 1.4114 34.8932 TIMING: 1072000 CPU: 2787.22, 0.00256744/step Wall: 2787.22, 0.00256744/step, 6.36725 hours remaining, 205.910156 MB of memory in use. ENERGY: 1072000 618.1852 1799.6781 1730.1770 106.8315 -212125.9819 18128.8522 0.0000 0.0000 34539.0199 -155203.2380 299.5403 -189742.2580 -155112.1593 300.3278 -85.5289 -55.9929 562569.5373 7.1334 7.1078 LDB: ============= START OF LOAD BALANCING ============== 2791.14 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 2791.14 LDB: =============== DONE WITH MIGRATION ================ 2791.15 LDB: ============= START OF LOAD BALANCING ============== 2791.4 LDB: Largest compute 5840 load 0.021011 is 17.6% of average load 0.119597 LDB: Average compute 0.001340 is 1.1% of average load 0.119597 LDB: TIME 2791.41 LOAD: AVG 0.119597 MAX 0.161436 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.938 MB LDB: TIME 2791.41 LOAD: AVG 0.119597 MAX 0.161436 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.141 MB LDB: TIME 2791.41 LOAD: AVG 0.119597 MAX 0.161436 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.141 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2791.41 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2791.41 PRESSURE: 1073000 132.649 56.4367 4.00299 56.4355 139.862 -8.30549 4.00227 -8.30646 20.5483 GPRESSURE: 1073000 147.579 48.0793 -17.374 86.7361 214.394 -19.3152 30.9599 -31.4168 34.4646 PRESSAVG: 1073000 -22.1905 -20.3006 9.66846 -20.3006 9.20048 -5.34187 9.66845 -5.34185 -5.22566 GPRESSAVG: 1073000 -21.8473 -20.2684 9.75441 -20.717 9.27383 -5.65149 9.66926 -5.39107 -5.59476 TIMING: 1073000 CPU: 2789.8, 0.00258008/step Wall: 2789.8, 0.00258008/step, 6.39789 hours remaining, 206.515625 MB of memory in use. ENERGY: 1073000 588.1824 1818.1680 1700.0265 86.5498 -212557.1900 18573.8381 0.0000 0.0000 34691.5835 -155098.8417 300.8634 -189790.4251 -155006.0008 299.7148 97.6863 132.1459 561920.5349 -6.0719 -6.0561 PRESSURE: 1074000 -93.9326 247.257 7.69785 247.257 -49.1578 55.8466 7.69787 55.8457 -42.4401 GPRESSURE: 1074000 -80.0536 295.342 75.9546 145.096 27.0241 -7.73718 -45.4533 17.3699 -31.1604 PRESSAVG: 1074000 14.744 -26.392 -10.8796 -26.392 1.35707 13.1374 -10.8795 13.1373 -17.2425 GPRESSAVG: 1074000 14.4367 -26.0706 -11.3659 -26.1819 1.10293 13.4628 -10.695 13.0827 -16.8772 TIMING: 1074000 CPU: 2792.37, 0.00256714/step Wall: 2792.37, 0.00256714/step, 6.36509 hours remaining, 206.617188 MB of memory in use. ENERGY: 1074000 572.2257 1778.4416 1734.6553 91.7332 -212173.9053 18178.2336 0.0000 0.0000 34652.8413 -155165.7744 300.5274 -189818.6157 -155069.6851 299.9434 -61.8435 -28.0633 561456.8626 -0.3805 -0.4459 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1075000 WRITING COORDINATES TO RESTART FILE AT STEP 1075000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1075000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1075000 -145.716 -3.50678 -25.7476 -3.50695 -223.909 43.2062 -25.7489 43.2062 -40.8509 GPRESSURE: 1075000 -127.644 13.1391 31.5224 1.30504 -193.604 100.727 61.8594 22.9875 1.40329 PRESSAVG: 1075000 -20.9129 50.5781 -1.64248 50.5781 2.76094 29.2239 -1.64248 29.2239 16.8683 GPRESSAVG: 1075000 -20.7247 50.3718 -1.54024 50.7141 2.8617 29.3273 -1.28453 29.1482 16.5223 TIMING: 1075000 CPU: 2795.04, 0.00266712/step Wall: 2795.04, 0.00266712/step, 6.61223 hours remaining, 206.628906 MB of memory in use. ENERGY: 1075000 614.3327 1810.2695 1772.2782 98.0593 -211985.9239 18069.7273 0.0000 0.0000 34642.6036 -154978.6533 300.4386 -189621.2569 -154891.8580 300.1322 -136.8256 -106.6149 561140.6985 -0.4279 -0.4469 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1075000 PRESSURE: 1076000 255.441 -156.752 110.524 -156.754 157.991 46.3176 110.523 46.3186 4.38596 GPRESSURE: 1076000 269.709 -211.865 160.373 -100.422 191.407 36.6931 19.7247 4.01222 56.607 PRESSAVG: 1076000 -19.3169 1.15039 -18.31 1.1504 18.139 -10.1992 -18.31 -10.1993 6.43076 GPRESSAVG: 1076000 -19.3321 1.28993 -18.187 0.924635 18.187 -11.057 -19.1858 -9.46752 6.32104 TIMING: 1076000 CPU: 2797.6, 0.0025695/step Wall: 2797.6, 0.0025695/step, 6.36951 hours remaining, 206.628906 MB of memory in use. ENERGY: 1076000 594.2766 1753.5569 1717.9057 102.0248 -212060.9082 18324.0127 0.0000 0.0000 34618.1191 -154951.0124 300.2263 -189569.1315 -154854.9257 300.0855 139.2727 172.5743 560120.1209 1.7510 1.7253 LDB: ============= START OF LOAD BALANCING ============== 2801.53 LDB: ============== END OF LOAD BALANCING =============== 2801.53 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2801.53 LDB: ============= START OF LOAD BALANCING ============== 2801.79 LDB: Largest compute 5841 load 0.020365 is 17.0% of average load 0.119579 LDB: Average compute 0.001338 is 1.1% of average load 0.119579 LDB: TIME 2801.79 LOAD: AVG 0.119579 MAX 0.164802 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206 MB LDB: TIME 2801.8 LOAD: AVG 0.119579 MAX 0.164802 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206 MB LDB: TIME 2801.8 LOAD: AVG 0.119579 MAX 0.164802 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206 MB LDB: ============== END OF LOAD BALANCING =============== 2801.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2801.8 PRESSURE: 1077000 -597.322 4.86222 -133.839 4.86194 -68.3977 -92.9874 -133.839 -92.9882 -76.5834 GPRESSURE: 1077000 -514.328 -20.9745 -95.1472 109.004 -70.6163 -100.894 -148.019 -22.1978 -62.3025 PRESSAVG: 1077000 -29.9552 7.87957 -9.40372 7.87956 1.07124 -12.4794 -9.40368 -12.4793 24.5002 GPRESSAVG: 1077000 -29.9352 7.79242 -9.29605 8.12083 0.800907 -12.297 -9.31943 -12.4924 24.5369 TIMING: 1077000 CPU: 2800.19, 0.00258632/step Wall: 2800.19, 0.00258632/step, 6.41049 hours remaining, 207.406250 MB of memory in use. ENERGY: 1077000 622.2267 1718.6257 1717.3528 101.7342 -211385.3485 17862.3039 0.0000 0.0000 34399.5819 -154963.5233 298.3310 -189363.1051 -154874.9600 300.3268 -247.4343 -215.7488 564205.1237 -1.4612 -1.5325 PRESSURE: 1078000 79.8619 55.681 -234.584 55.6809 113.134 142.764 -234.584 142.765 -270.008 GPRESSURE: 1078000 98.8485 -4.20893 -237.67 42.9433 138.979 113.359 -245.778 101.733 -217.49 PRESSAVG: 1078000 -1.49166 -19.801 -8.23162 -19.801 7.10725 -11.3964 -8.23163 -11.3963 -1.6085 GPRESSAVG: 1078000 -1.72663 -19.8455 -7.94231 -19.9349 7.51489 -11.5929 -7.79673 -11.2816 -1.54909 TIMING: 1078000 CPU: 2802.76, 0.0025651/step Wall: 2802.76, 0.0025651/step, 6.35718 hours remaining, 207.609375 MB of memory in use. ENERGY: 1078000 580.7763 1790.1263 1722.9892 101.2247 -212199.1635 18220.1804 0.0000 0.0000 34510.6542 -155273.2123 299.2943 -189783.8665 -155180.7423 299.8091 -25.6709 6.7792 564071.5573 1.3357 1.4131 PRESSURE: 1079000 142.809 -15.0143 70.4004 -15.0159 -113.506 66.0197 70.4008 66.0225 -67.0313 GPRESSURE: 1079000 144.51 11.3754 123.287 31.9447 -20.684 47.9261 69.528 163.598 -74.0999 PRESSAVG: 1079000 38.9664 10.5676 -15.7395 10.5676 8.15875 -19.8329 -15.7395 -19.8328 -17.3529 GPRESSAVG: 1079000 39.1006 10.8834 -15.703 10.3643 7.74497 -19.3781 -16.1212 -20.1392 -17.2554 TIMING: 1079000 CPU: 2805.32, 0.00256686/step Wall: 2805.32, 0.00256686/step, 6.36083 hours remaining, 207.609375 MB of memory in use. ENERGY: 1079000 583.6009 1781.9493 1765.5070 108.0274 -212301.4767 18127.2303 0.0000 0.0000 34562.2396 -155372.9223 299.7417 -189935.1619 -155281.2300 298.9314 -12.5762 16.5754 562590.1750 9.9241 9.8634 PRESSURE: 1080000 265.85 -8.38115 -15.3998 -8.38077 177.489 50.3054 -15.4005 50.3079 296.792 GPRESSURE: 1080000 312.995 50.6164 -34.392 -104.514 207.639 24.8498 -44.8175 49.3729 296.675 PRESSAVG: 1080000 8.36837 -0.111388 -31.2504 -0.111394 -23.428 -39.83 -31.2504 -39.83 11.7181 GPRESSAVG: 1080000 8.46056 -0.63685 -31.3546 0.251201 -23.0991 -40.0856 -31.3668 -39.3414 11.2431 TIMING: 1080000 CPU: 2807.9, 0.0025731/step Wall: 2807.9, 0.0025731/step, 6.37557 hours remaining, 207.609375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1080000 603.7841 1761.7403 1722.6506 98.0263 -212662.4236 18626.5615 0.0000 0.0000 34536.8241 -155312.8366 299.5212 -189849.6607 -155218.0376 298.5618 246.7103 272.4365 561680.2827 -1.1138 -1.1318 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1080000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1080000 WRITING COORDINATES TO RESTART FILE AT STEP 1080000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1080000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 2811.86 LDB: ============== END OF LOAD BALANCING =============== 2811.86 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2811.87 LDB: ============= START OF LOAD BALANCING ============== 2812.12 LDB: Largest compute 5840 load 0.021091 is 17.6% of average load 0.119547 LDB: Average compute 0.001333 is 1.1% of average load 0.119547 LDB: TIME 2812.13 LOAD: AVG 0.119547 MAX 0.161479 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.285 MB LDB: TIME 2812.13 LOAD: AVG 0.119547 MAX 0.161479 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.289 MB LDB: TIME 2812.13 LOAD: AVG 0.119547 MAX 0.161479 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.289 MB LDB: ============== END OF LOAD BALANCING =============== 2812.13 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2812.13 PRESSURE: 1081000 111.72 -17.5973 172.548 -17.5975 152.891 43.2405 172.549 43.2405 284.92 GPRESSURE: 1081000 120.719 12.6198 210.176 -76.8035 182.121 53.2153 146.124 76.6533 339.813 PRESSAVG: 1081000 44.4002 -42.9105 -15.1023 -42.9105 9.291 -12.5618 -15.1022 -12.5619 -21.2927 GPRESSAVG: 1081000 44.1073 -42.7348 -15.1605 -43.0622 9.21738 -13.2891 -14.9371 -12.4804 -20.8874 TIMING: 1081000 CPU: 2810.53, 0.00263286/step Wall: 2810.53, 0.00263286/step, 6.5229 hours remaining, 207.347656 MB of memory in use. ENERGY: 1081000 572.4316 1739.8694 1719.3644 89.2751 -212962.0440 18673.2886 0.0000 0.0000 34512.8281 -155654.9868 299.3131 -190167.8149 -155559.3914 298.7078 183.1770 214.2174 561396.6419 10.7995 10.8124 PRESSURE: 1082000 76.4489 164.9 113.593 164.9 -136.322 -52.92 113.593 -52.9201 -228.583 GPRESSURE: 1082000 86.4565 162.656 171.15 156.146 -146.176 -22.5637 113.187 -89.1961 -133.272 PRESSAVG: 1082000 -2.67106 8.14352 17.7152 8.14349 -0.952844 -5.52285 17.7152 -5.52287 18.6264 GPRESSAVG: 1082000 -2.48236 7.75224 17.2271 8.68899 -0.899517 -5.37677 18.0884 -5.53383 18.5121 TIMING: 1082000 CPU: 2813.1, 0.00257388/step Wall: 2813.1, 0.00257388/step, 6.37608 hours remaining, 207.597656 MB of memory in use. ENERGY: 1082000 602.4044 1772.7467 1736.3519 105.2969 -212291.6193 18194.5488 0.0000 0.0000 34420.0647 -155460.2060 298.5087 -189880.2707 -155366.9121 298.0205 -96.1518 -64.3304 563072.3254 5.0008 5.0434 PRESSURE: 1083000 -282.493 183.755 66.8604 183.756 -424.007 -60.2398 66.8599 -60.2388 -522.279 GPRESSURE: 1083000 -207.717 212.986 44.1391 47.5748 -440.248 -34.5186 31.1159 1.59161 -469.238 PRESSAVG: 1083000 -24.2468 -1.42805 -3.66722 -1.42801 3.32859 -21.1118 -3.66718 -21.1118 25.7602 GPRESSAVG: 1083000 -24.2275 -1.27757 -3.7279 -1.96041 3.40376 -20.7152 -4.05997 -21.4044 25.5683 TIMING: 1083000 CPU: 2815.68, 0.00257793/step Wall: 2815.68, 0.00257793/step, 6.3854 hours remaining, 207.597656 MB of memory in use. ENERGY: 1083000 592.6256 1782.1672 1767.6050 107.3658 -211878.4278 17799.0878 0.0000 0.0000 34702.9991 -155126.5773 300.9624 -189829.5764 -155029.8277 299.1827 -409.5931 -372.4006 563783.9067 1.6140 1.5815 PRESSURE: 1084000 -40.5734 -60.2859 21.2236 -60.2859 -12.4912 -74.7583 21.2241 -74.7591 -156.932 GPRESSURE: 1084000 1.88214 -81.0289 -16.4557 -158.384 31.466 -48.7033 -27.039 -80.1881 -144.46 PRESSAVG: 1084000 -4.90098 1.5799 -2.74764 1.57992 -0.0965157 -16.5021 -2.74763 -16.5021 3.69741 GPRESSAVG: 1084000 -5.10458 1.95449 -2.4222 1.44386 -0.0849874 -16.4048 -2.94264 -16.7305 3.73543 TIMING: 1084000 CPU: 2818.25, 0.00256893/step Wall: 2818.25, 0.00256893/step, 6.36238 hours remaining, 207.597656 MB of memory in use. ENERGY: 1084000 604.7465 1729.7363 1737.2790 110.2507 -212279.9751 18095.3011 0.0000 0.0000 34590.8445 -155411.8170 299.9897 -190002.6615 -155319.9164 299.4201 -69.9988 -37.0373 561770.6015 -0.4334 -0.4847 LDB: ============= START OF LOAD BALANCING ============== 2822.17 LDB: ============== END OF LOAD BALANCING =============== 2822.17 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2822.18 LDB: ============= START OF LOAD BALANCING ============== 2822.43 LDB: Largest compute 5840 load 0.020457 is 17.1% of average load 0.119481 LDB: Average compute 0.001342 is 1.1% of average load 0.119481 LDB: TIME 2822.44 LOAD: AVG 0.119481 MAX 0.163768 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.234 MB LDB: TIME 2822.44 LOAD: AVG 0.119481 MAX 0.163768 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.234 MB LDB: TIME 2822.44 LOAD: AVG 0.119481 MAX 0.163768 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.234 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2822.44 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2822.44 PRESSURE: 1085000 233.793 73.9659 -127.104 73.9648 -89.3747 101.517 -127.106 101.518 123.179 GPRESSURE: 1085000 294.143 48.533 -145.857 62.2647 -71.8388 74.4773 -118.671 94.255 147.219 PRESSAVG: 1085000 50.4818 -7.41332 13.7247 -7.41333 -32.3062 -13.5294 13.7247 -13.5294 -12.7638 GPRESSAVG: 1085000 50.372 -7.99835 13.804 -7.05322 -32.5598 -14.3288 13.9626 -13.2833 -12.4942 TIMING: 1085000 CPU: 2820.84, 0.00258778/step Wall: 2820.84, 0.00258778/step, 6.40835 hours remaining, 206.441406 MB of memory in use. ENERGY: 1085000 632.6797 1743.5086 1703.7862 102.5845 -212511.2682 18472.9790 0.0000 0.0000 34358.1701 -155497.5602 297.9719 -189855.7302 -155406.0448 299.0965 89.1993 123.1744 561479.1006 1.8040 1.7727 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1085000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1085000 WRITING COORDINATES TO RESTART FILE AT STEP 1085000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1085000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1086000 -157.829 34.212 84.245 34.2131 -300.979 46.7048 84.2457 46.7046 -195.479 GPRESSURE: 1086000 -140.939 55.8205 94.078 39.0117 -267.653 48.6382 37.2887 18.4771 -152.75 PRESSAVG: 1086000 -4.9095 -6.26111 -11.0478 -6.26114 3.18796 14.7841 -11.0478 14.7841 -5.37763 GPRESSAVG: 1086000 -4.78122 -5.77749 -11.0083 -6.63597 3.20691 15.4608 -11.164 14.6192 -5.33859 TIMING: 1086000 CPU: 2823.43, 0.0025892/step Wall: 2823.43, 0.0025892/step, 6.41114 hours remaining, 206.441406 MB of memory in use. ENERGY: 1086000 615.5597 1757.2224 1724.7200 100.5676 -211928.6794 17729.3610 0.0000 0.0000 34628.0277 -155373.2209 300.3122 -190001.2487 -155271.9468 298.9431 -218.0958 -187.1139 562778.5575 -2.3664 -2.3043 PRESSURE: 1087000 -77.9034 -91.2191 -116.32 -91.2186 190.579 111.383 -116.321 111.383 -4.99055 GPRESSURE: 1087000 -13.8552 -63.0785 -80.6997 -179.357 230.248 67.0494 -234.015 128.868 -5.68487 PRESSAVG: 1087000 -30.2025 -20.2205 -12.64 -20.2205 -1.35631 2.09358 -12.64 2.09356 34.1622 GPRESSAVG: 1087000 -30.0299 -20.6832 -12.9354 -20.1819 -1.53565 2.0306 -12.812 2.2844 33.9905 TIMING: 1087000 CPU: 2825.99, 0.00256786/step Wall: 2825.99, 0.00256786/step, 6.35758 hours remaining, 206.441406 MB of memory in use. ENERGY: 1087000 574.9931 1745.6115 1701.1458 105.2242 -212431.4760 18387.5237 0.0000 0.0000 34669.7521 -155247.2255 300.6741 -189916.9777 -155150.5748 299.2071 35.8948 70.2360 561114.6169 0.8678 0.8083 PRESSURE: 1088000 -44.6489 -145.232 -12.7384 -145.232 -83.403 -6.36075 -12.7382 -6.36117 59.5588 GPRESSURE: 1088000 -41.5476 -99.0268 -87.0255 -98.9768 -44.669 -34.16 -72.8454 6.20775 111.782 PRESSAVG: 1088000 -24.2806 -1.33466 2.75798 -1.33467 33.3368 29.5621 2.75798 29.5621 -13.3111 GPRESSAVG: 1088000 -24.4023 -0.976027 2.78142 -1.45237 33.3375 29.6998 2.87489 29.3856 -13.0909 TIMING: 1088000 CPU: 2828.56, 0.0025646/step Wall: 2828.56, 0.0025646/step, 6.34881 hours remaining, 206.441406 MB of memory in use. ENERGY: 1088000 595.6426 1824.4340 1712.0048 103.2922 -211999.5071 18109.7306 0.0000 0.0000 34437.8692 -155216.5336 298.6631 -189654.4029 -155121.0947 300.5279 -22.8311 8.5219 562009.8698 -1.4183 -1.3852 LDB: ============= START OF LOAD BALANCING ============== 2832.48 LDB: ============== END OF LOAD BALANCING =============== 2832.48 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2832.48 LDB: ============= START OF LOAD BALANCING ============== 2832.74 LDB: Largest compute 5840 load 0.021832 is 18.3% of average load 0.119587 LDB: Average compute 0.001337 is 1.1% of average load 0.119587 LDB: TIME 2832.74 LOAD: AVG 0.119587 MAX 0.160526 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.125 MB LDB: TIME 2832.74 LOAD: AVG 0.119587 MAX 0.160526 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.125 MB LDB: TIME 2832.74 LOAD: AVG 0.119587 MAX 0.160526 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.125 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2832.74 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2832.75 PRESSURE: 1089000 -87.8168 -21.5297 -8.09059 -21.5297 -210.498 93.1825 -8.0902 93.1826 -82.243 GPRESSURE: 1089000 -87.7077 34.313 53.0301 8.47213 -210.238 72.5409 -35.7726 55.3375 13.3675 PRESSAVG: 1089000 6.19447 -17.1005 -13.4387 -17.1005 -6.70665 6.52243 -13.4387 6.52245 8.79146 GPRESSAVG: 1089000 6.30379 -17.3779 -13.6558 -17.4146 -6.54783 6.46046 -13.3257 6.75292 8.70395 TIMING: 1089000 CPU: 2831.14, 0.00257609/step Wall: 2831.14, 0.00257609/step, 6.37655 hours remaining, 206.109375 MB of memory in use. ENERGY: 1089000 611.4738 1728.6707 1707.8759 106.8666 -211764.1660 17957.7132 0.0000 0.0000 34439.1826 -155212.3832 298.6745 -189651.5658 -155132.3018 299.0301 -126.8525 -94.8593 564280.6143 2.7598 2.8200 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1090000 WRITING COORDINATES TO RESTART FILE AT STEP 1090000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1090000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1090000 -354.765 208.196 48.3291 208.196 151.436 -65.8882 48.3284 -65.8888 -45.8615 GPRESSURE: 1090000 -285.201 244.42 20.4743 249.913 95.0179 -99.8728 23.1495 -48.5778 43.8952 PRESSAVG: 1090000 -6.46602 8.35462 24.1363 8.35466 -14.7235 6.26525 24.1362 6.2652 34.9936 GPRESSAVG: 1090000 -6.66791 8.55723 24.5825 8.60984 -14.6946 6.45483 23.9452 6.26291 35.1615 TIMING: 1090000 CPU: 2833.78, 0.00264749/step Wall: 2833.78, 0.00264749/step, 6.55254 hours remaining, 206.312500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1090000 589.4818 1784.7989 1728.0429 96.1381 -212443.1812 18094.2869 0.0000 0.0000 34526.9623 -155623.4702 299.4357 -190150.4325 -155535.7021 298.6743 -83.0636 -48.7625 560812.7004 4.6014 4.5997 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1090000 PRESSURE: 1091000 -134.079 -121.478 -190.535 -121.479 -3.32481 -55.4552 -190.536 -55.4558 -123.807 GPRESSURE: 1091000 -48.2746 -40.6534 -153.149 -49.4273 28.7231 -54.4833 -144.577 11.2959 -141.702 PRESSAVG: 1091000 -12.3652 52.6097 -15.6292 52.6096 12.0376 -17.5261 -15.6291 -17.5261 -11.5629 GPRESSAVG: 1091000 -12.441 52.4654 -15.6621 53.1537 12.1556 -17.5784 -15.7764 -17.3572 -11.6021 TIMING: 1091000 CPU: 2836.36, 0.00257392/step Wall: 2836.36, 0.00257392/step, 6.36974 hours remaining, 206.312500 MB of memory in use. ENERGY: 1091000 597.7699 1788.5404 1705.3799 112.8051 -212347.7548 18118.5578 0.0000 0.0000 34310.6098 -155714.0919 297.5594 -190024.7017 -155625.9671 298.4461 -87.0704 -53.7512 560820.3016 -3.9635 -3.9625 PRESSURE: 1092000 34.341 -80.4948 -225.447 -80.4938 -119.254 -75.5887 -225.447 -75.5882 79.0659 GPRESSURE: 1092000 104.296 -126.917 -200.726 -78.5271 -81.8185 -62.5162 -170.282 -131.499 64.167 PRESSAVG: 1092000 15.6757 -3.12826 -24.6318 -3.12826 -0.678584 -9.10192 -24.6318 -9.10193 0.00752893 GPRESSAVG: 1092000 15.8263 -2.8993 -24.695 -3.79819 -0.759197 -8.82139 -24.4679 -9.55277 0.0596526 TIMING: 1092000 CPU: 2838.92, 0.00256163/step Wall: 2838.92, 0.00256163/step, 6.33862 hours remaining, 206.312500 MB of memory in use. ENERGY: 1092000 592.7808 1806.0860 1744.3303 93.5467 -212285.0184 18170.3017 0.0000 0.0000 34445.5751 -155432.3979 298.7299 -189877.9730 -155344.2934 298.5013 -1.9489 28.8815 561600.0251 5.0016 5.0422 LDB: ============= START OF LOAD BALANCING ============== 2842.84 LDB: ============== END OF LOAD BALANCING =============== 2842.84 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2842.84 LDB: ============= START OF LOAD BALANCING ============== 2843.1 LDB: Largest compute 5840 load 0.022987 is 19.2% of average load 0.119539 LDB: Average compute 0.001341 is 1.1% of average load 0.119539 LDB: TIME 2843.1 LOAD: AVG 0.119539 MAX 0.160486 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.234 MB LDB: TIME 2843.1 LOAD: AVG 0.119539 MAX 0.160486 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.254 MB LDB: TIME 2843.1 LOAD: AVG 0.119539 MAX 0.160486 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.254 MB LDB: ============== END OF LOAD BALANCING =============== 2843.11 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2843.11 PRESSURE: 1093000 -152.012 38.3724 -221.856 38.3723 28.321 208.223 -221.855 208.225 -36.1668 GPRESSURE: 1093000 -151.608 -33.3308 -170.208 98.5158 98.6972 277.445 -164.428 193.345 -22.1672 PRESSAVG: 1093000 -4.94101 -42.6467 22.4598 -42.6467 -4.64959 21.1377 22.4598 21.1377 -4.19554 GPRESSAVG: 1093000 -4.84646 -42.6978 22.8251 -42.4962 -4.57188 20.6542 22.7066 21.5479 -4.45651 TIMING: 1093000 CPU: 2841.5, 0.00258407/step Wall: 2841.5, 0.00258407/step, 6.39341 hours remaining, 204.925781 MB of memory in use. ENERGY: 1093000 643.6174 1805.7592 1706.0458 103.1660 -212280.1896 18418.9473 0.0000 0.0000 34317.9065 -155284.7474 297.6227 -189602.6539 -155198.3645 298.9961 -53.2861 -25.0259 563154.8534 -4.5954 -4.6249 PRESSURE: 1094000 -5.71223 138.16 -45.2875 138.16 192.999 -0.413027 -45.287 -0.414412 -82.2622 GPRESSURE: 1094000 31.3024 137.293 -1.30961 93.2287 210.61 -24.7692 -123.611 25.9085 -38.4881 PRESSAVG: 1094000 -22.4626 -19.7683 10.6462 -19.7682 2.20837 8.99288 10.6461 8.99291 20.5179 GPRESSAVG: 1094000 -22.3678 -19.7921 10.6918 -19.9572 2.31685 9.51067 10.0697 8.45666 20.3463 TIMING: 1094000 CPU: 2844.07, 0.00257207/step Wall: 2844.07, 0.00257207/step, 6.36301 hours remaining, 204.925781 MB of memory in use. ENERGY: 1094000 590.7173 1764.5964 1751.2679 105.5221 -212497.0727 18526.7922 0.0000 0.0000 34483.6266 -155274.5501 299.0599 -189758.1768 -155187.4917 299.0324 35.0081 67.8080 564603.3247 0.0879 0.0985 PRESSURE: 1095000 203.396 -22.4267 7.37979 -22.4269 231.658 -12.2254 7.38065 -12.2257 20.2819 GPRESSURE: 1095000 269.279 49.224 63.6732 -48.4358 317.343 -29.594 -2.68984 -8.99152 -13.2272 PRESSAVG: 1095000 -24.3427 -14.8085 19.9443 -14.8085 -6.66606 6.16455 19.9443 6.16453 35.9504 GPRESSAVG: 1095000 -24.1784 -14.9858 19.8321 -14.3353 -6.8849 5.57762 20.4376 6.30287 36.2592 TIMING: 1095000 CPU: 2846.64, 0.00256806/step Wall: 2846.64, 0.00256806/step, 6.35239 hours remaining, 204.925781 MB of memory in use. ENERGY: 1095000 645.7984 1783.0948 1722.8724 90.8142 -212372.6332 18536.6757 0.0000 0.0000 34657.8671 -154935.5106 300.5710 -189593.3777 -154841.9970 299.8970 151.7787 191.1318 562215.1903 1.6472 1.7320 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1095000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1095000 WRITING COORDINATES TO RESTART FILE AT STEP 1095000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1095000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1096000 -65.7868 -104.009 327.132 -104.009 -79.3294 14.5052 327.133 14.504 7.6204 GPRESSURE: 1096000 25.251 -119.081 222.411 -74.0309 -49.2591 1.13821 344.317 -4.87835 -14.0948 PRESSAVG: 1096000 -32.0789 -7.74603 -27.102 -7.74602 23.084 32.3034 -27.102 32.3034 -19.8129 GPRESSAVG: 1096000 -31.9457 -7.50161 -27.1721 -7.38085 23.3274 31.8911 -27.1231 32.7506 -20.2306 TIMING: 1096000 CPU: 2849.33, 0.00269004/step Wall: 2849.33, 0.00269004/step, 6.65337 hours remaining, 205.050781 MB of memory in use. ENERGY: 1096000 568.0728 1799.2718 1733.9042 107.8832 -212087.2552 18100.0749 0.0000 0.0000 34497.6430 -155280.4054 299.1815 -189778.0484 -155187.5528 299.8164 -45.8319 -12.7010 562719.3849 -9.6026 -9.6163 LDB: ============= START OF LOAD BALANCING ============== 2853.26 LDB: ============== END OF LOAD BALANCING =============== 2853.26 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2853.26 LDB: ============= START OF LOAD BALANCING ============== 2853.51 LDB: Largest compute 5840 load 0.020819 is 17.4% of average load 0.119600 LDB: Average compute 0.001339 is 1.1% of average load 0.119600 LDB: TIME 2853.52 LOAD: AVG 0.1196 MAX 0.161897 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.543 MB LDB: TIME 2853.52 LOAD: AVG 0.1196 MAX 0.161897 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.746 MB LDB: TIME 2853.52 LOAD: AVG 0.1196 MAX 0.161897 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.746 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2853.52 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2853.53 PRESSURE: 1097000 -171.401 12.9162 82.3003 12.9164 116.112 -61.8873 82.2986 -61.8883 -127.64 GPRESSURE: 1097000 -109.452 36.0765 93.6441 51.9376 102.467 -102.3 31.3489 -28.9683 -85.9182 PRESSAVG: 1097000 6.87005 3.09188 -15.3266 3.09184 -2.65947 35.3309 -15.3266 35.3308 -5.25731 GPRESSAVG: 1097000 6.86005 2.79519 -15.3586 2.59867 -2.78874 35.7637 -15.7138 35.119 -5.01778 TIMING: 1097000 CPU: 2851.91, 0.00258055/step Wall: 2851.91, 0.00258055/step, 6.38183 hours remaining, 205.878906 MB of memory in use. ENERGY: 1097000 620.5528 1799.0487 1709.7725 88.9106 -212315.2418 18286.2500 0.0000 0.0000 34572.0081 -155238.6990 299.8264 -189810.7071 -155142.4258 299.1768 -60.9764 -30.9676 562152.0584 -0.3489 -0.3155 PRESSURE: 1098000 -221.092 -57.8246 68.2657 -57.824 17.1751 -26.4107 68.2652 -26.4111 -300.503 GPRESSURE: 1098000 -193.522 -10.2365 92.1028 -27.6327 79.4957 -50.8018 75.7211 -163.296 -294.694 PRESSAVG: 1098000 23.8853 34.1332 -6.40152 34.1332 -22.1831 3.23057 -6.40151 3.23056 9.03113 GPRESSAVG: 1098000 23.7312 34.2138 -6.66663 34.4004 -22.2895 3.10725 -6.19711 3.6232 8.95716 TIMING: 1098000 CPU: 2854.48, 0.00256855/step Wall: 2854.48, 0.00256855/step, 6.35145 hours remaining, 206.082031 MB of memory in use. ENERGY: 1098000 613.6265 1780.6819 1720.2921 102.2553 -212480.2057 18050.4392 0.0000 0.0000 34684.2606 -155528.6500 300.7999 -190212.9106 -155438.6714 299.0289 -168.1399 -136.2400 562122.1122 3.5778 3.4663 PRESSURE: 1099000 108.777 9.48785 -16.8721 9.48891 -94.6382 -119.383 -16.8718 -119.382 -301.795 GPRESSURE: 1099000 82.3985 -16.9837 80.3667 -42.9393 -64.6108 -137.572 -123.485 -108.215 -207.695 PRESSAVG: 1099000 5.91411 -28.4246 5.86434 -28.4246 34.4014 -21.8558 5.86432 -21.8558 -25.2575 GPRESSAVG: 1099000 5.84225 -28.3199 6.35098 -28.7846 34.4699 -21.4638 5.99992 -21.9136 -25.1272 TIMING: 1099000 CPU: 2857.05, 0.00257216/step Wall: 2857.05, 0.00257216/step, 6.35967 hours remaining, 206.082031 MB of memory in use. ENERGY: 1099000 610.1945 1792.7027 1730.8569 98.5921 -212714.3314 18326.4675 0.0000 0.0000 34392.8982 -155762.6195 298.2730 -190155.5177 -155673.4949 299.0084 -95.8855 -63.3026 563006.7473 5.0193 5.0616 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1100000 WRITING COORDINATES TO RESTART FILE AT STEP 1100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1100000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1100000 -221.168 -68.1166 96.8838 -68.1155 -138.078 -161.589 96.8835 -161.588 29.7618 GPRESSURE: 1100000 -135.065 -125.425 216.015 -31.5812 -123.823 -101.26 77.3423 -139.364 22.9248 PRESSAVG: 1100000 15.2282 -5.60256 -20.0705 -5.60255 -29.5782 -4.97471 -20.0705 -4.9747 8.1081 GPRESSAVG: 1100000 15.2483 -5.5603 -20.1737 -5.42958 -29.8489 -5.18157 -20.0255 -5.04334 8.20307 TIMING: 1100000 CPU: 2859.63, 0.00258099/step Wall: 2859.63, 0.00258099/step, 6.38077 hours remaining, 206.082031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1100000 609.3553 1805.9675 1736.5460 97.7935 -212374.2347 18058.0831 0.0000 0.0000 34615.2757 -155451.2137 300.2016 -190066.4894 -155351.6906 298.7909 -109.8279 -78.6545 561285.7307 -2.0807 -2.1325 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1100000 LDB: ============= START OF LOAD BALANCING ============== 2863.56 LDB: ============== END OF LOAD BALANCING =============== 2863.56 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2863.56 LDB: ============= START OF LOAD BALANCING ============== 2863.82 LDB: Largest compute 5840 load 0.020733 is 17.3% of average load 0.119540 LDB: Average compute 0.001335 is 1.1% of average load 0.119540 LDB: TIME 2863.82 LOAD: AVG 0.11954 MAX 0.163864 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.672 MB LDB: TIME 2863.82 LOAD: AVG 0.11954 MAX 0.163864 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.875 MB LDB: TIME 2863.82 LOAD: AVG 0.11954 MAX 0.163864 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.875 MB LDB: ============== END OF LOAD BALANCING =============== 2863.82 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2863.83 PRESSURE: 1101000 42.991 -63.6436 -65.4703 -63.6431 -111.44 -21.5005 -65.47 -21.5006 67.5901 GPRESSURE: 1101000 65.783 -85.2631 -86.2319 -75.0674 -104.529 -19.266 -61.762 -62.3186 125.069 PRESSAVG: 1101000 17.9361 -30.4705 8.50379 -30.4706 -6.69143 21.2123 8.5038 21.2124 15.2854 GPRESSAVG: 1101000 17.7968 -30.7966 8.33928 -30.5934 -6.30889 21.151 8.49155 21.3903 15.1732 TIMING: 1101000 CPU: 2862.21, 0.00257775/step Wall: 2862.21, 0.00257775/step, 6.37205 hours remaining, 204.464844 MB of memory in use. ENERGY: 1101000 646.5791 1860.6501 1726.2915 110.6647 -212715.3591 18427.2732 0.0000 0.0000 34549.3025 -155394.5980 299.6295 -189943.9005 -155297.2127 299.6672 -0.2862 28.7745 561544.8246 8.8434 8.8870 PRESSURE: 1102000 -34.5359 157.224 17.2535 157.224 -311.114 -139.724 17.2542 -139.723 -4.91236 GPRESSURE: 1102000 -53.1536 182.028 -50.0818 180.052 -247.102 -92.7356 -3.00367 -196.606 49.4141 PRESSAVG: 1102000 -37.8626 -9.5765 -29.9432 -9.57656 12.615 3.81178 -29.9432 3.81183 31.9904 GPRESSAVG: 1102000 -37.8022 -9.08051 -30.0865 -9.3783 12.3083 3.81948 -29.803 3.90489 32.1525 TIMING: 1102000 CPU: 2864.78, 0.00256883/step Wall: 2864.78, 0.00256883/step, 6.3493 hours remaining, 204.464844 MB of memory in use. ENERGY: 1102000 615.9429 1790.6214 1759.6267 100.4986 -212108.5790 18095.8910 0.0000 0.0000 34551.7977 -155194.2007 299.6511 -189745.9984 -155099.2691 299.4282 -116.8540 -83.6139 561578.7609 2.2476 2.2195 PRESSURE: 1103000 102.301 -58.1743 106.62 -58.1744 -8.55587 30.905 106.621 30.9046 190.145 GPRESSURE: 1103000 111.971 -23.0508 90.7325 -10.9631 39.8764 38.9788 131.896 81.0724 237.409 PRESSAVG: 1103000 0.968001 -17.0824 18.203 -17.0824 11.1383 16.7632 18.203 16.7632 -16.9174 GPRESSAVG: 1103000 0.828024 -17.3698 18.1942 -17.1362 11.4577 17.27 17.8408 16.1632 -17.2292 TIMING: 1103000 CPU: 2867.35, 0.00256559/step Wall: 2867.35, 0.00256559/step, 6.34057 hours remaining, 204.464844 MB of memory in use. ENERGY: 1103000 611.6387 1794.9254 1726.8721 103.9099 -212461.8810 18319.4643 0.0000 0.0000 34639.9168 -155265.1539 300.4153 -189905.0707 -155169.0541 299.3068 94.6301 129.7522 559894.8604 -1.6037 -1.6478 PRESSURE: 1104000 157.784 -18.4245 -182.282 -18.4244 191.678 98.0479 -182.282 98.0473 359.383 GPRESSURE: 1104000 195.75 -37.7486 -207.336 0.305133 273.122 44.6399 -81.4162 89.8241 346.341 PRESSAVG: 1104000 -5.62025 -11.7869 4.39088 -11.7869 11.0691 11.2394 4.3909 11.2394 9.2577 GPRESSAVG: 1104000 -5.56524 -11.718 4.3387 -11.4463 10.9472 11.289 4.54094 11.6555 9.43869 TIMING: 1104000 CPU: 2869.91, 0.00256261/step Wall: 2869.91, 0.00256261/step, 6.3325 hours remaining, 204.464844 MB of memory in use. ENERGY: 1104000 581.1093 1793.2655 1734.7209 96.1625 -212646.1669 18568.8723 0.0000 0.0000 34735.5460 -155136.4904 301.2447 -189872.0364 -155052.2696 299.5797 236.2814 271.7378 559986.3310 4.9022 4.9402 LDB: ============= START OF LOAD BALANCING ============== 2873.83 LDB: ============== END OF LOAD BALANCING =============== 2873.83 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2873.83 LDB: ============= START OF LOAD BALANCING ============== 2874.09 LDB: Largest compute 5840 load 0.021766 is 18.2% of average load 0.119565 LDB: Average compute 0.001333 is 1.1% of average load 0.119565 LDB: TIME 2874.09 LOAD: AVG 0.119565 MAX 0.162742 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206 MB LDB: TIME 2874.1 LOAD: AVG 0.119565 MAX 0.162742 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.25 MB LDB: TIME 2874.1 LOAD: AVG 0.119565 MAX 0.162742 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.25 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2874.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2874.1 PRESSURE: 1105000 -263.676 -24.2549 -50.1303 -24.2555 -217.26 78.071 -50.1314 78.0709 101.071 GPRESSURE: 1105000 -204.747 -58.4822 25.5631 -19.6975 -213.408 51.4579 -112.377 55.9739 119.049 PRESSAVG: 1105000 6.62514 -7.41104 -11.5337 -7.41101 -7.59299 2.79317 -11.5337 2.79316 3.49575 GPRESSAVG: 1105000 6.49461 -6.73046 -11.1707 -7.85668 -7.46934 2.52886 -11.6571 2.58378 3.53531 TIMING: 1105000 CPU: 2872.49, 0.00258108/step Wall: 2872.49, 0.00258108/step, 6.37742 hours remaining, 204.832031 MB of memory in use. ENERGY: 1105000 589.3720 1807.1591 1743.5666 100.7638 -212175.3521 18065.0299 0.0000 0.0000 34584.1619 -155285.2987 299.9318 -189869.4606 -155198.5161 299.3891 -126.6216 -99.7018 560494.4669 0.8426 0.8535 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1105000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1105000 WRITING COORDINATES TO RESTART FILE AT STEP 1105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1106000 -0.611653 14.42 -83.8044 14.4197 224.389 226.101 -83.8048 226.1 167.288 GPRESSURE: 1106000 33.6729 -14.3818 -110.074 82.642 236.756 240.684 -62.1961 248.922 230.565 PRESSAVG: 1106000 6.6423 -1.06669 21.3504 -1.06665 22.7901 -14.806 21.3504 -14.806 -46.7747 GPRESSAVG: 1106000 7.12536 -1.37819 20.9143 -0.737432 22.5654 -14.5511 21.312 -14.8628 -46.8382 TIMING: 1106000 CPU: 2875.15, 0.00265975/step Wall: 2875.15, 0.00265975/step, 6.57105 hours remaining, 205.253906 MB of memory in use. ENERGY: 1106000 650.5078 1733.5029 1725.1337 97.7841 -212046.8367 18449.6723 0.0000 0.0000 34490.8998 -154899.3360 299.1230 -189390.2359 -154814.6688 299.5426 130.3552 166.9977 562245.0873 -5.7808 -5.7158 PRESSURE: 1107000 170.752 -128.173 96.5869 -128.174 -4.61653 166.597 96.5862 166.597 95.9339 GPRESSURE: 1107000 196.152 -92.64 70.9545 -146.398 -22.9053 85.7245 54.7967 97.378 175.023 PRESSAVG: 1107000 -27.0118 17.9817 25.7479 17.9817 -1.61664 -9.08742 25.7479 -9.08745 9.30829 GPRESSAVG: 1107000 -27.2138 17.8735 25.9694 17.9502 -1.33244 -9.39447 26.3113 -8.52121 9.32015 TIMING: 1107000 CPU: 2877.72, 0.00257451/step Wall: 2877.72, 0.00257451/step, 6.35976 hours remaining, 205.253906 MB of memory in use. ENERGY: 1107000 574.9474 1816.9001 1753.7901 102.9353 -211462.7939 18061.7860 0.0000 0.0000 34644.5620 -154507.8731 300.4556 -189152.4351 -154420.6509 300.6059 87.3565 116.0898 561583.9745 -6.4401 -6.4087 PRESSURE: 1108000 -206.354 221.741 -28.0763 221.74 52.6604 143.435 -28.0765 143.436 -446.538 GPRESSURE: 1108000 -148.724 150.214 61.4992 210.03 84.0131 212.808 -40.1966 121.955 -422.948 PRESSAVG: 1108000 21.0184 11.5641 -5.76182 11.564 16.4559 4.80146 -5.76179 4.80147 -53.0065 GPRESSAVG: 1108000 21.2897 11.6168 -5.77147 11.5423 16.2158 5.19168 -5.52169 4.35533 -52.7531 TIMING: 1108000 CPU: 2880.29, 0.00256948/step Wall: 2880.29, 0.00256948/step, 6.34661 hours remaining, 205.253906 MB of memory in use. ENERGY: 1108000 621.1196 1777.3476 1733.3919 95.5899 -211646.1242 18036.0615 0.0000 0.0000 34475.1686 -154907.4451 298.9865 -189382.6138 -154813.1213 300.9256 -200.0772 -162.5528 564008.1200 -5.1774 -5.0825 LDB: ============= START OF LOAD BALANCING ============== 2884.22 LDB: ============== END OF LOAD BALANCING =============== 2884.22 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2884.22 LDB: ============= START OF LOAD BALANCING ============== 2884.48 LDB: Largest compute 5840 load 0.021756 is 18.2% of average load 0.119555 LDB: Average compute 0.001337 is 1.1% of average load 0.119555 LDB: TIME 2884.48 LOAD: AVG 0.119555 MAX 0.161663 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.723 MB LDB: TIME 2884.48 LOAD: AVG 0.119555 MAX 0.161663 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.926 MB LDB: TIME 2884.48 LOAD: AVG 0.119555 MAX 0.161663 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.926 MB LDB: ============== END OF LOAD BALANCING =============== 2884.48 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2884.49 PRESSURE: 1109000 -5.05436 -45.475 -92.1647 -45.4744 80.0669 85.1177 -92.1653 85.1176 57.512 GPRESSURE: 1109000 -24.6125 -100.675 -85.2664 -64.0714 122.961 124.674 -166.929 83.7152 136.74 PRESSAVG: 1109000 10.9445 32.2985 19.1904 32.2985 -3.44643 -18.5598 19.1904 -18.5598 -16.6029 GPRESSAVG: 1109000 10.6301 32.4578 19.5594 32.3217 -2.95696 -18.702 18.6199 -18.1382 -16.7767 TIMING: 1109000 CPU: 2882.87, 0.00258064/step Wall: 2882.87, 0.00258064/step, 6.37346 hours remaining, 204.773438 MB of memory in use. ENERGY: 1109000 571.3764 1781.2603 1719.7827 99.2017 -212258.9422 18356.7409 0.0000 0.0000 34518.7660 -155211.8142 299.3646 -189730.5801 -155123.3021 300.1913 44.1748 78.3628 562803.4738 -3.0350 -3.0345 PRESSURE: 1110000 56.8189 -24.2023 180.978 -24.2023 377.821 181.777 180.978 181.777 177.875 GPRESSURE: 1110000 106.484 23.8459 203.247 76.8792 329.093 209.438 68.0969 114.581 285.299 PRESSAVG: 1110000 -5.69687 14.3984 -15.7826 14.3984 0.740799 26.8608 -15.7826 26.8608 10.2633 GPRESSAVG: 1110000 -5.92046 14.2803 -16.125 14.641 0.678101 26.8581 -15.7997 27.0078 10.61 TIMING: 1110000 CPU: 2885.45, 0.00257038/step Wall: 2885.45, 0.00257038/step, 6.3474 hours remaining, 204.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1110000 622.6920 1757.6672 1733.7347 92.5162 -212650.3498 18575.8842 0.0000 0.0000 34706.8203 -155161.0352 300.9955 -189867.8555 -155068.3079 299.6523 204.1715 240.2918 560205.8717 1.7691 1.7892 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1110000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1110000 WRITING COORDINATES TO RESTART FILE AT STEP 1110000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1110000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1111000 -296.305 49.1681 -52.5195 49.1667 43.6467 171.918 -52.519 171.919 -37.3008 GPRESSURE: 1111000 -265.087 14.7616 -12.3454 121.785 95.4895 158.873 -15.7927 131.265 -19.0664 PRESSAVG: 1111000 -11.9285 -4.7486 -12.1739 -4.74861 19.8928 -1.53905 -12.1739 -1.5391 -23.1722 GPRESSAVG: 1111000 -11.8114 -4.89499 -11.6059 -4.9592 19.683 -1.75524 -12.5065 -1.43851 -23.2596 TIMING: 1111000 CPU: 2888.05, 0.00260871/step Wall: 2888.05, 0.00260871/step, 6.44135 hours remaining, 204.847656 MB of memory in use. ENERGY: 1111000 603.4586 1779.2117 1724.8722 112.3337 -211958.6704 17937.2320 0.0000 0.0000 34532.8839 -155268.6782 299.4871 -189801.5621 -155174.0821 299.9190 -96.6530 -62.8880 560163.0897 -5.0693 -5.1293 PRESSURE: 1112000 -119.977 -88.3857 -99.1997 -88.3858 6.03267 -84.7021 -99.2004 -84.7005 -134.638 GPRESSURE: 1112000 -63.3033 -105.248 -22.6943 -62.5098 44.7339 -172.85 -131.784 -63.8084 -131.967 PRESSAVG: 1112000 0.65041 -6.82977 -11.2446 -6.82979 8.80477 1.31778 -11.2446 1.31779 -10.5498 GPRESSAVG: 1112000 0.754963 -6.43085 -11.5945 -7.01267 8.81565 1.16987 -11.2633 1.56489 -10.7081 TIMING: 1112000 CPU: 2890.62, 0.00256811/step Wall: 2890.62, 0.00256811/step, 6.34038 hours remaining, 204.847656 MB of memory in use. ENERGY: 1112000 605.3172 1783.8089 1746.1090 106.5856 -211827.1634 18077.4111 0.0000 0.0000 34478.5519 -155029.3797 299.0159 -189507.9316 -154933.0102 299.9702 -82.8610 -50.1790 562138.6851 -0.3649 -0.3792 LDB: ============= START OF LOAD BALANCING ============== 2894.55 LDB: ============== END OF LOAD BALANCING =============== 2894.55 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2894.55 LDB: ============= START OF LOAD BALANCING ============== 2894.81 LDB: Largest compute 5840 load 0.020874 is 17.5% of average load 0.119586 LDB: Average compute 0.001338 is 1.1% of average load 0.119586 LDB: TIME 2894.81 LOAD: AVG 0.119586 MAX 0.162599 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.035 MB LDB: TIME 2894.81 LOAD: AVG 0.119586 MAX 0.162599 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.148 MB LDB: TIME 2894.81 LOAD: AVG 0.119586 MAX 0.162599 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.148 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2894.81 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2894.82 PRESSURE: 1113000 -174.544 43.3036 56.9128 43.3022 153.95 120.155 56.9142 120.155 75.9987 GPRESSURE: 1113000 -131.966 18.7209 6.39036 85.6594 178.5 93.6946 29.2841 132.875 98.0241 PRESSAVG: 1113000 -39.0337 -19.1524 -15.313 -19.1524 25.7469 21.7479 -15.313 21.7479 14.283 GPRESSAVG: 1113000 -38.6689 -19.4827 -15.2798 -18.5536 25.78 21.7019 -14.8556 21.5039 14.0739 TIMING: 1113000 CPU: 2893.21, 0.00258495/step Wall: 2893.21, 0.00258495/step, 6.38124 hours remaining, 204.210938 MB of memory in use. ENERGY: 1113000 594.7377 1777.9972 1727.5436 96.0580 -212303.9856 18140.5793 0.0000 0.0000 34648.2820 -155318.7878 300.4879 -189967.0699 -155225.4967 299.4811 18.4682 48.1860 560619.8172 0.3321 0.3950 PRESSURE: 1114000 -317.576 -37.2062 53.5044 -37.2072 -364.146 97.8524 53.5054 97.8542 -53.6901 GPRESSURE: 1114000 -339.464 -56.2525 15.4383 -136.682 -251.208 31.979 108.105 124.848 -40.2997 PRESSAVG: 1114000 -15.8539 -38.5157 37.3622 -38.5157 -19.6257 14.8986 37.3622 14.8987 29.1407 GPRESSAVG: 1114000 -16.3076 -38.5932 37.2004 -38.6195 -19.4656 15.3841 37.1537 14.6744 29.3617 TIMING: 1114000 CPU: 2895.78, 0.00256953/step Wall: 2895.78, 0.00256953/step, 6.34246 hours remaining, 204.210938 MB of memory in use. ENERGY: 1114000 631.4049 1829.2946 1727.4113 99.7758 -211852.5584 17998.4016 0.0000 0.0000 34248.5772 -155317.6929 297.0214 -189566.2701 -155225.3665 299.5039 -245.1375 -210.3241 563601.2721 -2.1130 -2.1372 PRESSURE: 1115000 195.363 17.7313 177.655 17.7309 98.9547 35.2203 177.655 35.2186 88.4241 GPRESSURE: 1115000 217.87 -3.84919 168.759 51.0248 119.569 -66.1128 127.787 32.8857 139.89 PRESSAVG: 1115000 21.376 -20.2997 -8.99768 -20.2997 22.5579 -13.8402 -8.9977 -13.8402 -29.8273 GPRESSAVG: 1115000 21.5759 -19.893 -8.77189 -20.119 22.2572 -13.8754 -9.53821 -13.8986 -30.097 TIMING: 1115000 CPU: 2898.34, 0.00256307/step Wall: 2898.34, 0.00256307/step, 6.32579 hours remaining, 204.210938 MB of memory in use. ENERGY: 1115000 585.1667 1851.5823 1738.8169 108.6838 -212052.8370 18291.3678 0.0000 0.0000 34646.7708 -154830.4489 300.4748 -189477.2197 -154730.9382 300.3056 127.5806 159.1100 562037.7135 4.7022 4.5787 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1115000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1115000 WRITING COORDINATES TO RESTART FILE AT STEP 1115000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1115000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1116000 160.566 80.8124 28.5482 80.8121 57.5415 92.9014 28.5472 92.9008 46.6855 GPRESSURE: 1116000 155.986 111.434 7.49655 87.8876 76.8842 109.995 58.9912 114.59 131.133 PRESSAVG: 1116000 -18.5407 -5.10061 -12.7277 -5.10063 -7.9479 7.08354 -12.7277 7.08352 19.5905 GPRESSAVG: 1116000 -18.8531 -5.34914 -12.9619 -5.28385 -7.94345 7.37039 -12.0302 7.12296 19.8347 TIMING: 1116000 CPU: 2900.92, 0.00258162/step Wall: 2900.92, 0.00258162/step, 6.37087 hours remaining, 204.414062 MB of memory in use. ENERGY: 1116000 622.8919 1790.9262 1738.9410 97.1081 -212632.6506 18579.2478 0.0000 0.0000 34535.5856 -155267.9501 299.5105 -189803.5357 -155178.6137 300.4029 88.2645 121.3343 561483.4716 -2.2994 -2.3206 LDB: ============= START OF LOAD BALANCING ============== 2904.84 LDB: ============== END OF LOAD BALANCING =============== 2904.84 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2904.85 LDB: ============= START OF LOAD BALANCING ============== 2905.1 LDB: Largest compute 5840 load 0.022274 is 18.6% of average load 0.119558 LDB: Average compute 0.001342 is 1.1% of average load 0.119558 LDB: TIME 2905.11 LOAD: AVG 0.119558 MAX 0.161257 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.715 MB LDB: TIME 2905.11 LOAD: AVG 0.119558 MAX 0.161257 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.719 MB LDB: TIME 2905.11 LOAD: AVG 0.119558 MAX 0.161257 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.719 MB LDB: ============== END OF LOAD BALANCING =============== 2905.11 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2905.11 PRESSURE: 1117000 -244.468 -24.2178 90.8116 -24.2174 241.02 315.818 90.8107 315.818 -0.282204 GPRESSURE: 1117000 -167.683 -24.4548 101.861 -37.5693 243.922 331.911 120.538 326.486 16.0001 PRESSAVG: 1117000 52.849 -1.14633 14.1421 -1.14629 -14.7165 35.3101 14.142 35.3101 -21.6328 GPRESSAVG: 1117000 52.8827 -1.30293 14.5354 -1.00497 -14.6946 34.3993 13.6953 35.8589 -21.7606 TIMING: 1117000 CPU: 2903.5, 0.00258106/step Wall: 2903.5, 0.00258106/step, 6.36877 hours remaining, 206.261719 MB of memory in use. ENERGY: 1117000 637.1019 1796.0768 1720.7915 98.1147 -212192.9482 18331.3413 0.0000 0.0000 34517.6032 -155091.9189 299.3546 -189609.5221 -155004.3852 300.2178 -1.2433 30.7463 561836.8976 5.4999 5.4758 PRESSURE: 1118000 -57.2702 -41.604 -12.7803 -41.6046 -17.4099 -52.321 -12.7816 -52.3211 -29.5594 GPRESSURE: 1118000 -40.0964 -22.0356 -24.1472 -108.422 27.6835 28.2694 -66.2949 -150.427 -9.04967 PRESSAVG: 1118000 -9.80694 5.82816 7.1797 5.82818 9.99839 -8.83701 7.17972 -8.83703 -11.2908 GPRESSAVG: 1118000 -9.81961 5.69311 6.87619 5.76912 10.1715 -8.00479 7.45433 -9.33189 -11.2395 TIMING: 1118000 CPU: 2906.08, 0.00257629/step Wall: 2906.08, 0.00257629/step, 6.35628 hours remaining, 206.667969 MB of memory in use. ENERGY: 1118000 598.7580 1769.3666 1707.1356 102.4490 -212447.2587 18396.0438 0.0000 0.0000 34613.6744 -155259.8312 300.1877 -189873.5056 -155164.7800 299.5860 -34.7465 -7.1542 563359.0118 -3.6998 -3.6292 PRESSURE: 1119000 131.92 -71.1922 -113.235 -71.1918 -145.516 132.561 -113.236 132.56 -117.54 GPRESSURE: 1119000 182.889 -125.655 -35.3137 -20.0925 -72.0485 153.94 -95.785 192.956 -123.47 PRESSAVG: 1119000 2.1996 14.8412 -14.3611 14.8411 -5.27246 12.447 -14.361 12.447 7.50268 GPRESSAVG: 1119000 2.25999 15.2614 -14.1353 14.6502 -5.20727 12.2709 -14.5691 12.6813 7.42735 TIMING: 1119000 CPU: 2908.66, 0.00257676/step Wall: 2908.66, 0.00257676/step, 6.35673 hours remaining, 206.667969 MB of memory in use. ENERGY: 1119000 627.0513 1743.3413 1710.1839 103.6445 -212031.1692 18314.2741 0.0000 0.0000 34479.4874 -155053.1867 299.0240 -189532.6741 -154966.9706 300.0073 -43.7121 -4.2096 563351.8090 1.4766 1.4934 PRESSURE: 1120000 -266.484 -56.9543 107.255 -56.9544 -138.333 -18.992 107.255 -18.9919 -85.7638 GPRESSURE: 1120000 -242.782 -60.9322 101.356 -85.531 -91.0483 -31.7813 34.557 33.3037 -52.2888 PRESSAVG: 1120000 11.5612 -8.07363 9.80319 -8.07367 12.6467 -19.7615 9.80322 -19.7615 -26.9973 GPRESSAVG: 1120000 11.5441 -8.19192 9.65238 -8.11045 12.499 -19.9998 10.0346 -19.9421 -26.9002 TIMING: 1120000 CPU: 2911.23, 0.00257698/step Wall: 2911.23, 0.00257698/step, 6.35656 hours remaining, 206.667969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1120000 591.5287 1835.6665 1719.1945 106.7977 -211819.0025 17980.2451 0.0000 0.0000 34534.5057 -155051.0644 299.5011 -189585.5701 -154968.4090 300.1172 -163.5270 -128.7063 562681.8724 -0.9298 -0.9524 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1120000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1120000 WRITING COORDINATES TO RESTART FILE AT STEP 1120000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1120000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 2915.59 LDB: ============== END OF LOAD BALANCING =============== 2915.59 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2915.59 LDB: ============= START OF LOAD BALANCING ============== 2915.85 LDB: Largest compute 5840 load 0.022134 is 18.5% of average load 0.119595 LDB: Average compute 0.001341 is 1.1% of average load 0.119595 LDB: TIME 2915.85 LOAD: AVG 0.119595 MAX 0.16241 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.41 MB LDB: TIME 2915.85 LOAD: AVG 0.119595 MAX 0.16241 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.613 MB LDB: TIME 2915.85 LOAD: AVG 0.119595 MAX 0.16241 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.613 MB LDB: ============== END OF LOAD BALANCING =============== 2915.86 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2915.86 PRESSURE: 1121000 122.199 22.3368 71.6166 22.3374 -173.899 -25.9577 71.6164 -25.9581 -119.058 GPRESSURE: 1121000 160.169 -21.4229 133.143 143.008 -160.379 -31.1592 45.4055 -86.4688 -71.8362 PRESSAVG: 1121000 -19.4716 -33.1326 3.12478 -33.1326 -8.33227 4.0782 3.12477 4.07822 34.8594 GPRESSAVG: 1121000 -19.7036 -33.2845 3.11457 -32.8124 -8.17921 3.89891 3.44551 4.04056 34.8764 TIMING: 1121000 CPU: 2914.25, 0.00301761/step Wall: 2914.25, 0.00301761/step, 7.44261 hours remaining, 205.421875 MB of memory in use. ENERGY: 1121000 626.1758 1825.3967 1724.0706 104.3424 -211952.4650 18157.1294 0.0000 0.0000 34606.8154 -154908.5348 300.1282 -189515.3501 -154809.1607 299.8439 -56.9190 -24.0155 562839.7730 2.3518 2.3312 PRESSURE: 1122000 101.247 -5.8317 231.209 -5.83237 18.028 74.6991 231.208 74.7004 -35.6386 GPRESSURE: 1122000 154.078 -46.7943 189.973 -68.8565 31.8112 99.0109 191.507 107.046 -12.9356 PRESSAVG: 1122000 9.65464 -7.21196 -10.1362 -7.21196 17.5159 9.81652 -10.1361 9.81651 -6.99598 GPRESSAVG: 1122000 9.70274 -6.73176 -9.67381 -7.51207 17.6458 9.96144 -10.5658 9.50255 -7.26266 TIMING: 1122000 CPU: 2916.82, 0.00257196/step Wall: 2916.82, 0.00257196/step, 6.34274 hours remaining, 205.625000 MB of memory in use. ENERGY: 1122000 616.5142 1773.7012 1712.2492 94.3233 -211662.2169 18245.8644 0.0000 0.0000 34888.1612 -154331.4035 302.5682 -189219.5647 -154242.9954 301.2908 27.8790 57.6514 564505.7295 6.7248 6.6953 PRESSURE: 1123000 -27.7816 -60.1621 -75.2726 -60.1634 110.567 -60.23 -75.2714 -60.2283 1.14486 GPRESSURE: 1123000 53.02 -105.378 -146.383 -24.514 61.3256 -15.4559 -44.1314 -86.54 76.2617 PRESSAVG: 1123000 32.4734 -41.4551 8.59455 -41.4551 -1.38462 -14.8566 8.59455 -14.8565 -20.8347 GPRESSAVG: 1123000 32.3365 -41.6576 8.14996 -41.1427 -1.50813 -15.1762 8.88805 -14.7898 -20.5696 TIMING: 1123000 CPU: 2919.4, 0.00257582/step Wall: 2919.4, 0.00257582/step, 6.35153 hours remaining, 205.625000 MB of memory in use. ENERGY: 1123000 603.6891 1751.7753 1727.2450 99.7270 -211601.6020 18130.9783 0.0000 0.0000 34922.2961 -154365.8911 302.8643 -189288.1872 -154275.6928 302.6347 27.9768 63.5358 562914.7203 3.4180 3.4196 PRESSURE: 1124000 -74.6891 83.8918 -33.5745 83.8909 -18.8499 -110.015 -33.5748 -110.015 -144.222 GPRESSURE: 1124000 -4.14338 88.3398 15.2436 0.464484 46.6474 -78.4287 -63.5408 -145.947 -175.154 PRESSAVG: 1124000 -25.1159 -18.7327 -2.5845 -18.7327 1.89391 -27.7662 -2.58453 -27.7662 19.8868 GPRESSAVG: 1124000 -24.8942 -19.1246 -2.31609 -18.5088 1.95769 -27.7971 -2.56829 -27.3235 19.726 TIMING: 1124000 CPU: 2921.97, 0.00257439/step Wall: 2921.97, 0.00257439/step, 6.34729 hours remaining, 205.691406 MB of memory in use. ENERGY: 1124000 617.2180 1814.9000 1704.9279 104.0472 -211898.9418 18153.9877 0.0000 0.0000 34718.1847 -154785.6764 301.0941 -189503.8611 -154693.1172 301.2795 -79.2536 -44.2165 563623.2288 -1.1117 -1.0702 LDB: ============= START OF LOAD BALANCING ============== 2925.9 LDB: ============== END OF LOAD BALANCING =============== 2925.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2925.9 LDB: ============= START OF LOAD BALANCING ============== 2926.16 LDB: Largest compute 5840 load 0.023700 is 19.8% of average load 0.119542 LDB: Average compute 0.001341 is 1.1% of average load 0.119542 LDB: TIME 2926.16 LOAD: AVG 0.119542 MAX 0.162085 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.516 MB LDB: TIME 2926.16 LOAD: AVG 0.119542 MAX 0.162085 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.516 MB LDB: TIME 2926.16 LOAD: AVG 0.119542 MAX 0.162085 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.516 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2926.16 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2926.17 PRESSURE: 1125000 23.7968 -145.216 -99.7034 -145.216 -397.753 -62.7778 -99.7036 -62.7785 6.02121 GPRESSURE: 1125000 41.8014 -170.902 -112.392 -127.705 -321.681 -68.0288 -75.5358 -2.63724 11.0075 PRESSAVG: 1125000 -18.0765 -28.8222 26.697 -28.8222 22.8231 -1.11948 26.697 -1.11951 -1.44516 GPRESSAVG: 1125000 -17.9928 -28.1026 26.5423 -29.0285 22.7807 -1.53223 26.5577 -1.10325 -1.44806 TIMING: 1125000 CPU: 2924.56, 0.00258546/step Wall: 2924.56, 0.00258546/step, 6.37387 hours remaining, 206.667969 MB of memory in use. ENERGY: 1125000 599.4673 1785.6717 1710.8364 102.0285 -211768.3706 18118.3244 0.0000 0.0000 34507.0717 -154944.9707 299.2632 -189452.0423 -154849.7746 300.3516 -122.6449 -89.6242 563651.8433 1.1005 1.1133 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1125000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1125000 WRITING COORDINATES TO RESTART FILE AT STEP 1125000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1125000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1126000 104.804 71.6969 9.31039 71.6973 -91.6571 39.3978 9.31029 39.4 -53.8391 GPRESSURE: 1126000 71.5125 55.8309 14.3684 57.7823 -29.1929 8.14573 -56.493 119.623 15.1736 PRESSAVG: 1126000 -16.1522 23.9748 1.80392 23.9748 12.0606 -56.0759 1.80389 -56.0759 1.17429 GPRESSAVG: 1126000 -16.2247 23.7123 1.93363 24.2556 12.0855 -56.0496 1.92858 -56.3933 1.29036 TIMING: 1126000 CPU: 2927.17, 0.00261626/step Wall: 2927.17, 0.00261626/step, 6.44908 hours remaining, 206.882812 MB of memory in use. ENERGY: 1126000 633.4204 1817.9856 1728.3296 88.4886 -212523.1848 18432.9909 0.0000 0.0000 34468.9608 -155353.0087 298.9327 -189821.9695 -155262.3514 300.0018 -13.5642 19.1644 563409.1183 -0.9724 -0.9496 PRESSURE: 1127000 276.711 80.0194 91.9023 80.0184 28.4827 13.6335 91.9024 13.6343 313.046 GPRESSURE: 1127000 290.819 -19.4686 66.8986 155.464 84.1402 -26.1798 128.558 32.6107 348.633 PRESSAVG: 1127000 5.01017 -20.0428 7.51497 -20.0428 -21.675 0.240681 7.51495 0.240682 8.2609 GPRESSAVG: 1127000 5.01971 -20.3686 7.35107 -20.1546 -21.9484 0.462111 7.75907 0.299641 8.52074 TIMING: 1127000 CPU: 2929.75, 0.00257329/step Wall: 2929.75, 0.00257329/step, 6.34244 hours remaining, 207.085938 MB of memory in use. ENERGY: 1127000 584.4486 1796.3849 1707.8415 103.8383 -212660.2945 18599.2612 0.0000 0.0000 34352.7026 -155515.8174 297.9245 -189868.5200 -155420.2221 298.7328 206.0798 241.1973 562009.3019 -2.8013 -2.8026 PRESSURE: 1128000 39.9528 31.8535 185.118 31.8537 -106.602 -240.559 185.12 -240.557 21.3272 GPRESSURE: 1128000 76.1232 78.512 217.834 -82.2723 -80.9126 -186.576 137.814 -298.926 59.2782 PRESSAVG: 1128000 8.06253 -23.7506 14.9345 -23.7506 -35.2761 7.39608 14.9345 7.39611 25.572 GPRESSAVG: 1128000 8.06233 -23.4684 15.2562 -24.0882 -35.2375 7.25658 14.7299 7.00777 25.6358 TIMING: 1128000 CPU: 2932.31, 0.0025639/step Wall: 2932.31, 0.0025639/step, 6.31859 hours remaining, 207.085938 MB of memory in use. ENERGY: 1128000 582.4625 1775.2047 1729.9099 97.2858 -212248.3054 18208.1501 0.0000 0.0000 34498.5358 -155356.7566 299.1892 -189855.2925 -155256.5634 299.2470 -15.1074 18.1629 562299.0286 -0.5472 -0.5131 LDB: ============= START OF LOAD BALANCING ============== 2936.23 LDB: ============== END OF LOAD BALANCING =============== 2936.23 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2936.24 LDB: ============= START OF LOAD BALANCING ============== 2936.49 LDB: Largest compute 5840 load 0.022314 is 18.7% of average load 0.119598 LDB: Average compute 0.001337 is 1.1% of average load 0.119598 LDB: TIME 2936.5 LOAD: AVG 0.119598 MAX 0.162837 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.602 MB LDB: TIME 2936.5 LOAD: AVG 0.119598 MAX 0.162837 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.676 MB LDB: TIME 2936.5 LOAD: AVG 0.119598 MAX 0.162837 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.676 MB LDB: ============== END OF LOAD BALANCING =============== 2936.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2936.5 PRESSURE: 1129000 -41.0598 46.7362 -95.6266 46.7361 305.668 44.4062 -95.6262 44.4045 -119.699 GPRESSURE: 1129000 -16.3931 8.29793 -135.162 48.483 333.348 61.1452 -115.153 74.3507 -83.9361 PRESSAVG: 1129000 -37.4924 -4.33068 8.42531 -4.33068 -5.05535 17.6085 8.42533 17.6085 45.1233 GPRESSAVG: 1129000 -36.8781 -4.52432 8.31645 -3.61507 -5.14477 17.7824 8.96337 18.0252 44.7067 TIMING: 1129000 CPU: 2934.89, 0.00258156/step Wall: 2934.89, 0.00258156/step, 6.36139 hours remaining, 204.375000 MB of memory in use. ENERGY: 1129000 639.6811 1774.9145 1729.9837 97.9367 -212342.8660 18374.5713 0.0000 0.0000 34483.8150 -155241.9637 299.0615 -189725.7787 -155153.4371 299.2988 48.3030 77.6729 561807.7078 0.8585 0.8946 PRESSURE: 1130000 76.7766 92.4164 -18.586 92.4187 -86.8212 24.6499 -18.5861 24.6486 -71.1151 GPRESSURE: 1130000 72.0993 149.552 8.02529 65.5478 5.5485 -9.37173 -54.8497 22.0496 -60.2255 PRESSAVG: 1130000 8.92055 7.89912 -7.59491 7.8991 -27.5906 8.14422 -7.59493 8.14425 14.31 GPRESSAVG: 1130000 8.61603 7.4732 -6.90401 7.63353 -27.4865 7.97837 -8.03668 8.10193 14.2985 TIMING: 1130000 CPU: 2937.46, 0.00256547/step Wall: 2937.46, 0.00256547/step, 6.32103 hours remaining, 204.375000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1130000 622.0613 1690.2241 1711.7756 103.5181 -211878.8992 18151.0237 0.0000 0.0000 34521.1084 -155079.1879 299.3850 -189600.2963 -154983.9621 299.7058 -27.0532 5.8074 562258.8046 -1.4533 -1.5240 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1130000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1130000 WRITING COORDINATES TO RESTART FILE AT STEP 1130000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1130000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1131000 -192.79 2.03651 -80.9885 2.0375 -69.4289 26.9801 -80.9885 26.9801 -125.112 GPRESSURE: 1131000 -133.737 -19.0655 -73.6924 13.9928 -71.0022 -23.7913 -101.458 34.2929 -79.3855 PRESSAVG: 1131000 12.1652 17.6305 -0.0191089 17.6306 2.4445 5.19026 -0.0191369 5.19026 -19.731 GPRESSAVG: 1131000 11.8686 18.5116 -0.288562 17.401 2.29896 4.83513 -0.102624 5.83114 -19.6581 TIMING: 1131000 CPU: 2940.05, 0.0025907/step Wall: 2940.05, 0.0025907/step, 6.38247 hours remaining, 204.375000 MB of memory in use. ENERGY: 1131000 628.4463 1780.9057 1692.1143 102.0526 -211772.1344 18042.1591 0.0000 0.0000 34672.7910 -154853.6655 300.7004 -189526.4564 -154760.1955 300.6405 -129.1104 -94.7082 562785.9455 -1.7071 -1.8302 PRESSURE: 1132000 120.963 -58.0849 45.0393 -58.0847 -6.00204 -155.207 45.0372 -155.204 153.16 GPRESSURE: 1132000 138.118 -168.752 83.5149 -8.71463 53.5713 -67.9558 50.6461 -220.035 184.106 PRESSAVG: 1132000 14.3293 7.07229 -7.23931 7.07229 -32.0196 -9.90535 -7.23931 -9.90541 20.4338 GPRESSAVG: 1132000 14.5137 6.71559 -7.40327 7.32504 -32.0097 -10.0323 -6.71505 -10.699 20.4423 TIMING: 1132000 CPU: 2942.61, 0.00256546/step Wall: 2942.61, 0.00256546/step, 6.31958 hours remaining, 204.375000 MB of memory in use. ENERGY: 1132000 590.6257 1794.2784 1694.0837 107.1430 -211965.3869 18228.0416 0.0000 0.0000 34880.4266 -154670.7880 302.5011 -189551.2146 -154576.4092 301.2448 89.3736 125.2650 560879.1288 0.9145 0.9821 LDB: ============= START OF LOAD BALANCING ============== 2946.54 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 2946.54 LDB: =============== DONE WITH MIGRATION ================ 2946.54 LDB: ============= START OF LOAD BALANCING ============== 2946.79 LDB: Largest compute 5840 load 0.021697 is 18.1% of average load 0.119571 LDB: Average compute 0.001334 is 1.1% of average load 0.119571 LDB: TIME 2946.8 LOAD: AVG 0.119571 MAX 0.163404 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.684 MB LDB: TIME 2946.8 LOAD: AVG 0.119571 MAX 0.163404 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.93 MB LDB: TIME 2946.8 LOAD: AVG 0.119571 MAX 0.163404 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.93 MB LDB: ============== END OF LOAD BALANCING =============== 2946.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2946.8 PRESSURE: 1133000 -0.156011 103.213 20.7327 103.212 251.206 55.3533 20.7322 55.3531 486.196 GPRESSURE: 1133000 44.6976 97.0012 48.1043 170.184 235.336 39.0548 -70.5187 164.795 551.726 PRESSAVG: 1133000 8.04275 -8.18535 7.51154 -8.18534 16.4962 -8.93241 7.51151 -8.9324 -2.29766 GPRESSAVG: 1133000 7.94322 -7.51442 7.62932 -8.86609 16.6237 -8.65825 7.46958 -8.63874 -2.49176 TIMING: 1133000 CPU: 2945.19, 0.00257812/step Wall: 2945.19, 0.00257812/step, 6.35004 hours remaining, 206.585938 MB of memory in use. ENERGY: 1133000 581.4102 1767.8895 1695.1065 109.0702 -212974.7721 18762.3896 0.0000 0.0000 34935.6005 -155123.3056 302.9796 -190058.9062 -155024.8483 300.8330 245.7486 277.2530 560496.5933 7.4138 7.3584 PRESSURE: 1134000 -291.343 57.2968 -30.1232 57.2971 -85.7648 58.454 -30.1241 58.4537 32.7129 GPRESSURE: 1134000 -236.315 98.7386 -44.2132 94.726 -64.6376 173.273 -4.80848 -82.7487 44.12 PRESSAVG: 1134000 -12.5603 -9.36205 -4.14776 -9.36205 3.8015 8.96176 -4.14777 8.96181 22.0537 GPRESSAVG: 1134000 -12.5032 -9.79552 -4.10617 -8.84987 3.82501 9.12901 -4.10488 9.01617 22.1112 TIMING: 1134000 CPU: 2947.76, 0.00256626/step Wall: 2947.76, 0.00256626/step, 6.32013 hours remaining, 206.789062 MB of memory in use. ENERGY: 1134000 662.5596 1750.8650 1741.6209 106.1102 -212307.2624 18188.6605 0.0000 0.0000 34722.6522 -155134.7940 301.1328 -189857.4462 -155039.1071 300.2354 -114.7982 -85.6110 561318.6879 4.4316 4.4777 PRESSURE: 1135000 -94.0622 133.79 -112.178 133.79 95.9388 -97.4289 -112.179 -97.4286 116.166 GPRESSURE: 1135000 -77.284 173.324 -155.232 66.8588 141.773 -133.254 -93.5563 -23.5772 162.469 PRESSAVG: 1135000 -22.5667 5.86008 9.95883 5.86007 67.3012 -15.4137 9.95884 -15.4137 -29.3078 GPRESSAVG: 1135000 -22.5889 5.67331 9.40135 5.38339 67.1734 -15.4919 10.1252 -15.6982 -29.1246 TIMING: 1135000 CPU: 2950.33, 0.00257092/step Wall: 2950.33, 0.00257092/step, 6.3309 hours remaining, 206.789062 MB of memory in use. ENERGY: 1135000 604.1099 1746.6994 1711.5122 108.0852 -212106.5486 18372.0563 0.0000 0.0000 34427.7101 -155136.3756 298.5750 -189564.0856 -155045.7959 299.8135 39.3476 75.6527 560741.0427 5.1422 5.1533 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1135000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1135000 WRITING COORDINATES TO RESTART FILE AT STEP 1135000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1135000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1136000 -19.0599 44.6163 -115.225 44.6152 -122.507 -87.4533 -115.225 -87.4536 48.471 GPRESSURE: 1136000 13.4425 36.9449 -21.2078 -27.9982 -87.0653 -199.928 -77.397 -80.0286 80.6873 PRESSAVG: 1136000 -5.37959 29.8822 -23.7571 29.8822 -36.9799 -16.504 -23.7571 -16.504 41.8859 GPRESSAVG: 1136000 -5.40417 30.0602 -23.2665 29.7666 -36.8462 -16.0417 -24.0376 -16.5354 41.7632 TIMING: 1136000 CPU: 2953.09, 0.00275676/step Wall: 2953.09, 0.00275676/step, 6.78777 hours remaining, 206.789062 MB of memory in use. ENERGY: 1136000 576.6044 1796.8086 1737.6420 116.6190 -212140.0205 18080.3641 0.0000 0.0000 34679.4059 -155152.5766 300.7578 -189831.9825 -155055.1728 299.2297 -31.0320 2.3548 562749.8633 -0.1578 -0.1624 LDB: ============= START OF LOAD BALANCING ============== 2957.01 LDB: ============== END OF LOAD BALANCING =============== 2957.01 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2957.01 LDB: ============= START OF LOAD BALANCING ============== 2957.27 LDB: Largest compute 5840 load 0.022378 is 18.7% of average load 0.119617 LDB: Average compute 0.001336 is 1.1% of average load 0.119617 LDB: TIME 2957.27 LOAD: AVG 0.119617 MAX 0.163389 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.086 MB LDB: TIME 2957.27 LOAD: AVG 0.119617 MAX 0.163389 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.293 MB LDB: TIME 2957.27 LOAD: AVG 0.119617 MAX 0.163389 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.293 MB LDB: ============== END OF LOAD BALANCING =============== 2957.28 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2957.28 PRESSURE: 1137000 78.9224 -8.70542 -39.4868 -8.70641 -149.705 -74.9391 -39.4864 -74.9395 -31.5761 GPRESSURE: 1137000 87.727 -82.6459 -32.2457 39.6416 -64.1861 -104.682 -10.3429 -77.9787 -33.2743 PRESSAVG: 1137000 -5.95546 3.1496 -7.49892 3.14961 23.1191 25.5416 -7.49894 25.5416 2.64129 GPRESSAVG: 1137000 -6.17211 3.17089 -7.19772 3.24976 23.2594 25.3377 -7.54272 26.0871 2.62532 TIMING: 1137000 CPU: 2955.67, 0.00257917/step Wall: 2955.67, 0.00257917/step, 6.34978 hours remaining, 205.015625 MB of memory in use. ENERGY: 1137000 613.5951 1810.6845 1724.0710 101.9890 -211934.9613 18108.0473 0.0000 0.0000 34399.8612 -155176.7131 298.3334 -189576.5743 -155080.3682 299.9723 -34.1196 -3.2445 561904.4332 6.6016 6.5709 PRESSURE: 1138000 -56.1448 179.041 -57.4122 179.041 33.3901 -154.76 -57.4118 -154.759 151.4 GPRESSURE: 1138000 -5.61944 168.369 5.66117 145.116 49.924 -228.932 -115.294 -135.543 171.842 PRESSAVG: 1138000 7.30484 -31.1566 -9.13799 -31.1567 -21.8456 0.50492 -9.13804 0.50487 -4.95473 GPRESSAVG: 1138000 7.36008 -30.8333 -9.38024 -31.1121 -21.7693 0.399105 -9.91095 0.476079 -4.91388 TIMING: 1138000 CPU: 2958.23, 0.00256406/step Wall: 2958.23, 0.00256406/step, 6.31187 hours remaining, 205.101562 MB of memory in use. ENERGY: 1138000 617.4252 1779.3081 1728.8476 95.3731 -212249.3506 18202.7852 0.0000 0.0000 34548.7984 -155276.8129 299.6251 -189825.6113 -155180.9041 299.6850 42.8817 72.0489 560230.4012 -6.4985 -6.4410 PRESSURE: 1139000 -30.1303 159.535 -76.9291 159.536 -172.303 14.7682 -76.9289 14.768 -295.616 GPRESSURE: 1139000 -10.5545 94.747 -48.3025 123.371 -120.602 48.2637 -38.6058 -19.6972 -259.939 PRESSAVG: 1139000 17.0801 -2.52199 -16.6496 -2.52197 15.3705 15.3564 -16.6496 15.3565 -6.45526 GPRESSAVG: 1139000 17.5955 -3.03342 -17.4872 -2.63923 15.112 15.5369 -15.6303 15.3278 -6.86298 TIMING: 1139000 CPU: 2960.8, 0.00256573/step Wall: 2960.8, 0.00256573/step, 6.31525 hours remaining, 205.101562 MB of memory in use. ENERGY: 1139000 597.8834 1787.1145 1695.9211 98.0373 -211828.3934 17883.6203 0.0000 0.0000 34662.3071 -155103.5097 300.6095 -189765.8168 -155008.5628 299.7969 -166.0166 -130.3655 563201.2835 8.6651 8.6148 PRESSURE: 1140000 -80.3215 -51.7021 -11.8062 -51.7023 -54.1974 67.6692 -11.8057 67.6686 -109.536 GPRESSURE: 1140000 -10.0773 -2.90594 2.66609 -40.3283 -25.8734 149.49 21.276 28.894 -116.803 PRESSAVG: 1140000 -11.6774 19.7088 4.42972 19.7088 6.48392 11.7578 4.42969 11.7578 2.39391 GPRESSAVG: 1140000 -11.9255 19.9515 5.18364 20.0459 6.53927 11.5599 3.65918 11.5975 2.66275 TIMING: 1140000 CPU: 2963.37, 0.00257078/step Wall: 2963.37, 0.00257078/step, 6.32697 hours remaining, 205.101562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1140000 585.9774 1797.4683 1714.9681 96.7905 -211967.0896 18121.6384 0.0000 0.0000 34395.6461 -155254.6008 298.2969 -189650.2469 -155161.7032 299.8763 -81.3515 -50.9180 563939.8592 -0.9332 -0.9078 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1140000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1140000 WRITING COORDINATES TO RESTART FILE AT STEP 1140000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1140000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 2967.36 LDB: ============== END OF LOAD BALANCING =============== 2967.36 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2967.36 LDB: ============= START OF LOAD BALANCING ============== 2967.62 LDB: Largest compute 5840 load 0.021490 is 18.0% of average load 0.119605 LDB: Average compute 0.001331 is 1.1% of average load 0.119605 LDB: TIME 2967.62 LOAD: AVG 0.119605 MAX 0.161514 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.922 MB LDB: TIME 2967.62 LOAD: AVG 0.119605 MAX 0.161514 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.922 MB LDB: TIME 2967.62 LOAD: AVG 0.119605 MAX 0.161514 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.922 MB LDB: ============== END OF LOAD BALANCING =============== 2967.62 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2967.63 PRESSURE: 1141000 -323.843 40.6183 -27.4985 40.6178 -146.271 -106.663 -27.4987 -106.663 -226.251 GPRESSURE: 1141000 -237.075 7.41828 -83.8978 60.1576 -179.631 -127.198 -42.8692 -139.118 -160.175 PRESSAVG: 1141000 3.34157 -17.9205 9.19832 -17.9205 -46.5579 5.25167 9.19831 5.25168 46.6081 GPRESSAVG: 1141000 2.95148 -17.9275 8.42605 -17.9424 -46.5057 5.38741 9.32694 5.41954 46.8339 TIMING: 1141000 CPU: 2966.01, 0.00264136/step Wall: 2966.01, 0.00264136/step, 6.49995 hours remaining, 205.226562 MB of memory in use. ENERGY: 1141000 612.7113 1775.3748 1719.7882 92.3021 -211722.9541 17877.7955 0.0000 0.0000 34628.9216 -155016.0606 300.3200 -189644.9822 -154922.6999 299.7392 -232.1216 -192.2935 562230.3592 1.1306 1.0932 PRESSURE: 1142000 -223.041 87.6668 104.576 87.6665 31.0763 -52.5013 104.575 -52.5021 -108.366 GPRESSURE: 1142000 -189.829 106.894 23.3994 34.9118 67.8235 63.3819 147.302 -119.996 -69.0004 PRESSAVG: 1142000 11.2501 10.197 -17.8592 10.197 4.20535 -15.7818 -17.8593 -15.7818 -15.9154 GPRESSAVG: 1142000 11.5248 10.7153 -17.7868 9.80477 4.25517 -15.8678 -17.1929 -15.7213 -16.2051 TIMING: 1142000 CPU: 2968.57, 0.00255829/step Wall: 2968.57, 0.00255829/step, 6.29482 hours remaining, 205.226562 MB of memory in use. ENERGY: 1142000 567.4447 1862.2169 1718.3693 97.4663 -211914.6117 18058.3899 0.0000 0.0000 34566.7585 -155043.9661 299.7809 -189610.7245 -154949.5973 300.0116 -100.1104 -63.6687 561945.4729 -0.1533 -0.1417 PRESSURE: 1143000 21.9254 -1.41388 -0.784028 -1.4145 115.626 -113.849 -0.786026 -113.849 11.39 GPRESSURE: 1143000 25.8049 79.7897 -42.802 -41.4699 164.02 -79.8313 76.2161 -84.3918 63.7259 PRESSAVG: 1143000 13.7227 18.7544 -33.0761 18.7544 -27.0119 -10.2561 -33.0761 -10.2561 3.47998 GPRESSAVG: 1143000 13.4986 18.3615 -33.052 19.0405 -26.8003 -9.8966 -33.7948 -9.87774 3.65452 TIMING: 1143000 CPU: 2971.13, 0.00256637/step Wall: 2971.13, 0.00256637/step, 6.31399 hours remaining, 205.238281 MB of memory in use. ENERGY: 1143000 640.4629 1838.0557 1720.2587 110.8369 -212874.7468 18575.4475 0.0000 0.0000 34585.6361 -155404.0490 299.9446 -189989.6851 -155301.7623 299.7416 49.6471 84.5171 562663.5659 -3.2698 -3.2157 PRESSURE: 1144000 -149.428 -46.3597 -50.2204 -46.3592 -83.1465 13.5496 -50.2197 13.549 11.7069 GPRESSURE: 1144000 -116.372 -43.0617 -120.608 -17.44 -28.5768 -22.5715 -60.926 2.23772 17.992 PRESSAVG: 1144000 66.0711 29.9129 -35.9395 29.9129 -34.7682 -33.5764 -35.9395 -33.5764 -8.51046 GPRESSAVG: 1144000 65.9944 30.0392 -35.8115 30.0262 -34.7669 -33.6653 -35.9176 -33.7944 -8.46851 TIMING: 1144000 CPU: 2973.7, 0.00256409/step Wall: 2973.7, 0.00256409/step, 6.30767 hours remaining, 205.238281 MB of memory in use. ENERGY: 1144000 602.5013 1833.5020 1723.9738 106.9676 -212145.3941 18066.9344 0.0000 0.0000 34595.8582 -155215.6567 300.0332 -189811.5150 -155120.4479 299.4702 -73.6224 -42.3189 562035.7209 7.5975 7.5863 LDB: ============= START OF LOAD BALANCING ============== 2977.62 LDB: ============== END OF LOAD BALANCING =============== 2977.62 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2977.62 LDB: ============= START OF LOAD BALANCING ============== 2977.88 LDB: Largest compute 5840 load 0.023228 is 19.4% of average load 0.119564 LDB: Average compute 0.001335 is 1.1% of average load 0.119564 LDB: TIME 2977.89 LOAD: AVG 0.119564 MAX 0.161063 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.895 MB LDB: TIME 2977.89 LOAD: AVG 0.119564 MAX 0.161063 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.965 MB LDB: TIME 2977.89 LOAD: AVG 0.119564 MAX 0.161063 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.965 MB LDB: ============== END OF LOAD BALANCING =============== 2977.89 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2977.89 PRESSURE: 1145000 233.015 -50.9875 -38.7205 -50.9885 102.813 1.84623 -38.7212 1.84625 -0.730198 GPRESSURE: 1145000 264.353 -15.3837 57.9701 -14.4819 125.295 -100.671 -79.0638 -17.5612 46.5175 PRESSAVG: 1145000 46.9107 -31.2317 7.39774 -31.2317 -37.2758 -9.93486 7.39772 -9.93489 -7.21543 GPRESSAVG: 1145000 47.2931 -31.205 7.62207 -31.2367 -37.5745 -9.80288 7.48928 -10.1055 -7.0209 TIMING: 1145000 CPU: 2976.28, 0.0025844/step Wall: 2976.28, 0.0025844/step, 6.35691 hours remaining, 206.460938 MB of memory in use. ENERGY: 1145000 602.6409 1793.4024 1726.0187 96.4322 -211910.6964 18331.3242 0.0000 0.0000 34423.0775 -154937.8004 298.5348 -189360.8779 -154848.5327 299.7152 111.6993 145.3884 562224.9313 0.8065 0.8992 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1145000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1145000 WRITING COORDINATES TO RESTART FILE AT STEP 1145000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1145000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1146000 -92.0111 -68.3893 38.4527 -68.3901 195.21 -28.3453 38.4536 -28.3468 -1.19416 GPRESSURE: 1146000 -13.6488 -17.9619 55.2096 -5.86688 176.186 -117.753 50.3733 50.763 35.1942 PRESSAVG: 1146000 11.3668 -17.2195 31.6958 -17.2195 21.7717 8.91214 31.6957 8.91216 -32.402 GPRESSAVG: 1146000 11.3257 -17.1404 31.473 -17.1759 21.8509 8.87064 31.6317 8.72138 -32.525 TIMING: 1146000 CPU: 2978.86, 0.00258381/step Wall: 2978.86, 0.00258381/step, 6.35474 hours remaining, 206.664062 MB of memory in use. ENERGY: 1146000 594.1121 1744.6610 1713.5449 93.5528 -212066.7865 18286.3007 0.0000 0.0000 34504.3255 -155130.2896 299.2394 -189634.6151 -155034.5270 300.5107 34.0017 65.9104 563248.9050 0.2455 0.2172 PRESSURE: 1147000 288.539 -59.1584 207.201 -59.1593 -24.8096 102.257 207.201 102.257 18.2321 GPRESSURE: 1147000 298.065 -62.6746 140.663 -119.716 53.1789 93.1864 178.762 67.7407 37.6014 PRESSAVG: 1147000 27.8786 21.2827 -33.1253 21.2827 -8.6211 -12.021 -33.1253 -12.021 1.23953 GPRESSAVG: 1147000 27.7276 21.3122 -33.4864 20.7259 -8.45517 -11.9496 -32.6154 -12.0671 1.3143 TIMING: 1147000 CPU: 2981.43, 0.0025621/step Wall: 2981.43, 0.0025621/step, 6.30062 hours remaining, 206.664062 MB of memory in use. ENERGY: 1147000 612.3186 1835.1621 1733.5651 103.2877 -212489.2427 18369.7280 0.0000 0.0000 34452.4003 -155382.7810 298.7891 -189835.1813 -155283.8319 299.3659 93.9873 129.6153 560191.1005 6.8324 6.8623 PRESSURE: 1148000 -60.6066 22.9863 -12.7152 22.985 38.8871 -40.3823 -12.7155 -40.384 -71.9508 GPRESSURE: 1148000 3.90278 36.3238 -21.8313 4.59222 41.0401 -73.7998 21.6469 -31.0021 -32.726 PRESSAVG: 1148000 -4.17335 -15.6313 20.6009 -15.6313 -8.46074 19.1832 20.6009 19.1832 14.8193 GPRESSAVG: 1148000 -4.1144 -15.8365 20.4623 -14.7198 -8.41863 19.05 20.4565 19.1543 14.7909 TIMING: 1148000 CPU: 2984, 0.00257282/step Wall: 2984, 0.00257282/step, 6.32627 hours remaining, 206.664062 MB of memory in use. ENERGY: 1148000 555.6075 1794.8752 1712.4305 98.0993 -212512.4753 18288.8888 0.0000 0.0000 34469.9800 -155592.5941 298.9415 -190062.5741 -155503.5737 299.0519 -31.2234 4.0723 561168.0294 0.7284 0.7526 LDB: ============= START OF LOAD BALANCING ============== 2987.92 LDB: ============== END OF LOAD BALANCING =============== 2987.92 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2987.93 LDB: ============= START OF LOAD BALANCING ============== 2988.18 LDB: Largest compute 5830 load 0.020983 is 17.5% of average load 0.119656 LDB: Average compute 0.001338 is 1.1% of average load 0.119656 LDB: TIME 2988.19 LOAD: AVG 0.119656 MAX 0.161411 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.027 MB LDB: TIME 2988.19 LOAD: AVG 0.119656 MAX 0.161411 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.055 MB LDB: TIME 2988.19 LOAD: AVG 0.119656 MAX 0.161411 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.055 MB LDB: ============== END OF LOAD BALANCING =============== 2988.19 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2988.19 PRESSURE: 1149000 -314.233 -97.5761 -50.7578 -97.5751 -71.449 16.6586 -50.7579 16.6575 -12.7282 GPRESSURE: 1149000 -210.813 -30.9163 -83.4246 -182.925 -80.4033 3.01077 -65.9466 93.4557 -2.16749 PRESSAVG: 1149000 10.5811 6.6877 24.352 6.68775 -26.1899 -18.4909 24.3521 -18.491 26.538 GPRESSAVG: 1149000 10.745 6.94785 24.4958 6.15252 -26.3258 -18.3307 24.6589 -17.9661 26.5614 TIMING: 1149000 CPU: 2986.58, 0.00258105/step Wall: 2986.58, 0.00258105/step, 6.34579 hours remaining, 205.488281 MB of memory in use. ENERGY: 1149000 606.4227 1774.3074 1731.6483 96.0825 -212355.6638 18344.7608 0.0000 0.0000 34399.4326 -155403.0095 298.3297 -189802.4421 -155313.3140 299.3663 -132.8034 -97.7947 563073.3223 3.6431 3.6602 PRESSURE: 1150000 121.272 106.988 -3.13059 106.988 340.351 215.326 -3.13044 215.327 -56.7758 GPRESSURE: 1150000 106.01 177.942 -46.9319 -22.4521 369.737 280.011 -12.1443 228.617 9.57234 PRESSAVG: 1150000 -11.1441 -5.03095 11.8747 -5.03089 10.2942 12.8648 11.8748 12.8648 1.67884 GPRESSAVG: 1150000 -10.9472 -5.18008 12.0411 -5.05392 10.2549 12.3485 11.7834 12.8132 1.39992 TIMING: 1150000 CPU: 2989.14, 0.00255956/step Wall: 2989.14, 0.00255956/step, 6.29224 hours remaining, 205.488281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1150000 593.2348 1747.5101 1721.0590 98.0015 -212753.8055 18525.6715 0.0000 0.0000 34646.6386 -155421.6899 300.4736 -190068.3286 -155327.5048 299.0295 134.9489 161.7732 561681.6181 0.2763 0.2359 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1150000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1150000 WRITING COORDINATES TO RESTART FILE AT STEP 1150000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1150000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1151000 37.4428 137.617 -14.8303 137.617 -85.6619 -86.8917 -14.8297 -86.8907 212.38 GPRESSURE: 1151000 53.9802 177.876 -39.1809 130.934 -62.7007 37.0246 -23.5795 -152.092 259.23 PRESSAVG: 1151000 14.2234 21.8342 -5.49009 21.8342 -13.3955 7.98396 -5.49016 7.98394 4.94863 GPRESSAVG: 1151000 13.902 21.9167 -5.58272 22.135 -13.46 8.02416 -5.90197 7.80022 5.16179 TIMING: 1151000 CPU: 2991.79, 0.00264878/step Wall: 2991.79, 0.00264878/step, 6.51085 hours remaining, 205.488281 MB of memory in use. ENERGY: 1151000 611.4010 1773.2386 1747.3319 95.2880 -212093.9654 18135.5793 0.0000 0.0000 34412.8180 -155318.3085 298.4458 -189731.1265 -155223.5073 299.6331 54.7203 83.5030 561214.0788 1.9255 1.8679 PRESSURE: 1152000 70.1261 -196.498 39.0513 -196.497 -88.9947 -7.82679 39.0526 -7.82815 208.527 GPRESSURE: 1152000 124.25 -138.685 38.7597 -156.591 -94.209 18.2402 19.3789 -66.1752 260.525 PRESSAVG: 1152000 10.9855 12.4661 12.1065 12.4661 1.93872 -35.8376 12.1065 -35.8376 -1.61581 GPRESSAVG: 1152000 10.8716 12.6001 11.89 12.6227 2.0096 -35.3847 12.3277 -36.206 -1.62128 TIMING: 1152000 CPU: 2994.35, 0.00256101/step Wall: 2994.35, 0.00256101/step, 6.2944 hours remaining, 205.488281 MB of memory in use. ENERGY: 1152000 601.9110 1813.4853 1746.3525 104.7254 -212393.9125 18218.4477 0.0000 0.0000 34652.8137 -155256.1769 300.5272 -189908.9906 -155169.7843 299.5987 63.2196 96.8551 561736.1145 3.7695 3.7533 LDB: ============= START OF LOAD BALANCING ============== 2998.27 LDB: ============== END OF LOAD BALANCING =============== 2998.27 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2998.27 LDB: ============= START OF LOAD BALANCING ============== 2998.53 LDB: Largest compute 5840 load 0.019985 is 16.7% of average load 0.119579 LDB: Average compute 0.001327 is 1.1% of average load 0.119579 LDB: TIME 2998.53 LOAD: AVG 0.119579 MAX 0.16211 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.027 MB LDB: TIME 2998.54 LOAD: AVG 0.119579 MAX 0.16211 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.102 MB LDB: TIME 2998.54 LOAD: AVG 0.119579 MAX 0.16211 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.102 MB LDB: ============== END OF LOAD BALANCING =============== 2998.54 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2998.54 PRESSURE: 1153000 56.3155 -160.344 -45.9723 -160.344 144.552 33.06 -45.9716 33.06 -17.4518 GPRESSURE: 1153000 49.6971 -111.344 -117.121 -176.893 194.806 8.68468 -53.0595 25.0278 33.0367 PRESSAVG: 1153000 -15.3968 -21.3369 -30.1597 -21.3369 32.7114 -18.2845 -30.1596 -18.2844 -12.6364 GPRESSAVG: 1153000 -15.5515 -21.3288 -29.9167 -21.4918 32.8304 -18.3432 -30.6136 -18.2624 -12.4821 TIMING: 1153000 CPU: 2996.93, 0.00258059/step Wall: 2996.93, 0.00258059/step, 6.34179 hours remaining, 205.546875 MB of memory in use. ENERGY: 1153000 614.8565 1777.1593 1724.5351 112.4089 -212570.5311 18404.8952 0.0000 0.0000 34714.6581 -155222.0181 301.0635 -189936.6762 -155134.2176 299.6465 61.1387 92.5134 561658.8025 1.5594 1.5989 PRESSURE: 1154000 269.489 106.319 -11.9112 106.318 -230.774 -336.248 -11.9115 -336.247 22.3033 GPRESSURE: 1154000 274.92 131.354 49.5049 2.8675 -220.225 -314.778 -82.9575 -254.799 104.855 PRESSAVG: 1154000 16.4209 -26.1059 33.5227 -26.1059 -3.68858 11.9252 33.5227 11.9252 5.98868 GPRESSAVG: 1154000 16.5418 -26.6676 33.1332 -25.9524 -3.9364 11.4857 34.0778 12.2532 5.96942 TIMING: 1154000 CPU: 2999.49, 0.00256189/step Wall: 2999.49, 0.00256189/step, 6.29515 hours remaining, 205.546875 MB of memory in use. ENERGY: 1154000 599.8106 1833.8403 1704.2250 99.9309 -212370.0863 18353.4114 0.0000 0.0000 34595.1405 -155183.7277 300.0270 -189778.8682 -155094.2125 299.5167 20.3396 53.1832 561294.4427 6.2403 6.1916 PRESSURE: 1155000 96.0113 84.8113 -109.797 84.8116 -368.344 90.5089 -109.797 90.5087 -10.1387 GPRESSURE: 1155000 131.409 35.3623 -183.43 54.6656 -365.123 132.426 -120.435 120.843 54.3469 PRESSAVG: 1155000 -16.0522 27.641 -8.5449 27.6409 -3.07204 -9.24168 -8.54494 -9.24164 10.7945 GPRESSAVG: 1155000 -15.9017 28.5186 -8.21406 27.268 -3.11657 -8.97064 -9.21881 -9.59657 10.7391 TIMING: 1155000 CPU: 3002.06, 0.00256561/step Wall: 3002.06, 0.00256561/step, 6.30356 hours remaining, 205.546875 MB of memory in use. ENERGY: 1155000 627.0350 1778.4496 1740.6240 95.7503 -212243.5736 18159.8377 0.0000 0.0000 34636.2498 -155205.6271 300.3835 -189841.8769 -155112.0562 299.3391 -94.1570 -59.7891 562475.0868 -2.7766 -2.7597 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1155000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1155000 WRITING COORDINATES TO RESTART FILE AT STEP 1155000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1155000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1156000 -237.356 33.3487 42.3758 33.3483 51.4064 97.3071 42.3758 97.3068 -71.1891 GPRESSURE: 1156000 -237.335 147.701 -3.6367 -25.8851 78.5682 115.835 30.7222 75.422 -7.31417 PRESSAVG: 1156000 38.4625 12.0482 -7.91921 12.0482 -5.53376 -10.6762 -7.91921 -10.6762 -26.758 GPRESSAVG: 1156000 38.4455 11.4508 -8.06223 12.4133 -5.45631 -11.0303 -7.59144 -10.6955 -26.7888 TIMING: 1156000 CPU: 3004.66, 0.00260656/step Wall: 3004.66, 0.00260656/step, 6.40345 hours remaining, 205.875000 MB of memory in use. ENERGY: 1156000 631.4801 1819.1505 1719.8855 101.2625 -212152.9769 18214.7440 0.0000 0.0000 34324.9270 -155341.5274 297.6836 -189666.4543 -155248.6903 299.0755 -85.7130 -55.3604 563798.1807 2.0569 2.0668 LDB: ============= START OF LOAD BALANCING ============== 3008.59 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 3008.59 LDB: =============== DONE WITH MIGRATION ================ 3008.59 LDB: ============= START OF LOAD BALANCING ============== 3008.85 LDB: Largest compute 5840 load 0.019730 is 16.5% of average load 0.119567 LDB: Average compute 0.001334 is 1.1% of average load 0.119567 LDB: TIME 3008.85 LOAD: AVG 0.119567 MAX 0.161734 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.516 MB LDB: TIME 3008.85 LOAD: AVG 0.119567 MAX 0.161734 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.582 MB LDB: TIME 3008.85 LOAD: AVG 0.119567 MAX 0.161734 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.582 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3008.85 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3008.86 PRESSURE: 1157000 94.6785 32.0167 -150.462 32.0171 72.1233 9.00359 -150.463 9.00225 -152.931 GPRESSURE: 1157000 182.93 61.9399 -59.5536 -6.73734 48.076 -53.8156 -162.573 26.2879 -103.991 PRESSAVG: 1157000 5.97219 11.4217 -0.124091 11.4217 -20.6514 -21.4339 -0.124092 -21.4339 13.4761 GPRESSAVG: 1157000 5.86387 11.5274 -0.211656 11.0256 -20.666 -21.088 -0.28294 -21.3526 13.6937 TIMING: 1157000 CPU: 3007.24, 0.00257944/step Wall: 3007.24, 0.00257944/step, 6.3361 hours remaining, 206.640625 MB of memory in use. ENERGY: 1157000 586.9542 1783.9688 1729.9217 94.6630 -212190.2009 18309.6917 0.0000 0.0000 34450.0170 -155234.9844 298.7684 -189685.0015 -155143.4149 299.1948 4.6237 42.3381 564041.6463 -0.4010 -0.3694 PRESSURE: 1158000 -128.854 129.028 158.208 129.028 96.8368 -35.8522 158.208 -35.8515 144.665 GPRESSURE: 1158000 -145.503 97.3289 164.595 130.464 183.394 -74.7923 73.4898 34.0829 169.383 PRESSAVG: 1158000 21.9038 10.9798 -0.940121 10.9798 -35.5838 21.3529 -0.940098 21.3529 20.9364 GPRESSAVG: 1158000 21.9009 10.9511 -1.26438 10.9443 -35.2603 21.2094 -0.48629 21.127 20.7093 TIMING: 1158000 CPU: 3009.81, 0.00256738/step Wall: 3009.81, 0.00256738/step, 6.30578 hours remaining, 206.843750 MB of memory in use. ENERGY: 1158000 606.8725 1827.0073 1686.3050 94.4222 -212553.3897 18442.1045 0.0000 0.0000 34331.4744 -155565.2038 297.7403 -189896.6782 -155481.1620 299.3960 37.5493 69.0914 562834.5713 2.4188 2.4499 PRESSURE: 1159000 19.3309 -40.2518 74.277 -40.2512 -101.249 54.5144 74.2772 54.5139 -357.337 GPRESSURE: 1159000 58.9537 -4.35852 29.8723 -85.2807 -56.4039 28.719 67.8941 62.6269 -332.7 PRESSAVG: 1159000 31.8097 4.27786 -8.12041 4.27789 -4.35364 -1.74646 -8.1204 -1.74644 -16.5534 GPRESSAVG: 1159000 32.0005 3.98728 -8.09652 4.57031 -4.59687 -1.19465 -8.68853 -1.78862 -16.3544 TIMING: 1159000 CPU: 3012.38, 0.00256427/step Wall: 3012.38, 0.00256427/step, 6.29742 hours remaining, 206.843750 MB of memory in use. ENERGY: 1159000 588.1544 1752.5903 1742.8330 94.5669 -212492.5870 18113.5384 0.0000 0.0000 34577.0310 -155623.8730 299.8699 -190200.9040 -155525.3590 298.4157 -146.4185 -110.0501 562560.1057 3.6342 3.6831 PRESSURE: 1160000 326.78 -145.015 -146.144 -145.016 21.8918 26.9517 -146.142 26.9524 181.001 GPRESSURE: 1160000 352.301 -161.671 -172.721 -127.054 77.8998 21.2966 -118.285 1.17745 204.041 PRESSAVG: 1160000 -27.2741 -9.06108 -10.4988 -9.06107 36.0011 -23.8539 -10.4988 -23.854 -11.2769 GPRESSAVG: 1160000 -27.0806 -9.2555 -10.5881 -8.94345 35.9634 -23.5726 -9.7166 -23.6671 -11.3359 TIMING: 1160000 CPU: 3014.94, 0.00256642/step Wall: 3014.94, 0.00256642/step, 6.30198 hours remaining, 206.843750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1160000 577.1207 1748.8871 1711.5007 86.2773 -212734.0056 18540.0150 0.0000 0.0000 34543.3638 -155526.8411 299.5780 -190070.2048 -155425.2875 299.2435 176.5577 211.4138 561663.5111 -0.8500 -0.8177 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1160000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1160000 WRITING COORDINATES TO RESTART FILE AT STEP 1160000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1160000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 3018.88 LDB: ============== END OF LOAD BALANCING =============== 3018.88 LDB: =============== DONE WITH MIGRATION ================ 3018.89 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3019.14 LDB: Largest compute 5840 load 0.019575 is 16.4% of average load 0.119674 LDB: Average compute 0.001335 is 1.1% of average load 0.119674 LDB: TIME 3019.15 LOAD: AVG 0.119674 MAX 0.161195 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.102 MB LDB: TIME 3019.15 LOAD: AVG 0.119674 MAX 0.161195 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.125 MB LDB: TIME 3019.15 LOAD: AVG 0.119674 MAX 0.161195 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.125 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3019.15 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3019.15 PRESSURE: 1161000 -22.0992 -78.7129 -1.63313 -78.7127 91.2891 141.856 -1.6329 141.856 -177.835 GPRESSURE: 1161000 -46.6752 -59.3384 33.215 -83.4378 101.462 155.632 25.0302 43.326 -49.8429 PRESSAVG: 1161000 -16.8461 15.5591 -7.90062 15.5591 35.7231 -11.3593 -7.90065 -11.3592 -20.8998 GPRESSAVG: 1161000 -16.994 15.3921 -8.04971 15.6439 35.7498 -11.893 -7.88864 -11.1579 -20.6155 TIMING: 1161000 CPU: 3017.54, 0.00259542/step Wall: 3017.54, 0.00259542/step, 6.37248 hours remaining, 207.207031 MB of memory in use. ENERGY: 1161000 608.7058 1729.3299 1749.5719 106.8987 -212239.3516 18217.3994 0.0000 0.0000 34449.5519 -155377.8940 298.7644 -189827.4459 -155280.1285 298.6402 -36.2152 1.6479 560749.6037 -0.6743 -0.6199 PRESSURE: 1162000 -78.0865 -108.004 -24.2964 -108.005 72.4156 -156.577 -24.2969 -156.577 31.1912 GPRESSURE: 1162000 -12.6687 -124.689 -38.1814 -83.0546 106.962 -185.875 -44.2718 -173.023 34.1603 PRESSAVG: 1162000 25.3198 -11.6979 0.657515 -11.698 3.76394 -14.7363 0.657498 -14.7363 -3.0619 GPRESSAVG: 1162000 25.4572 -11.2599 0.361825 -12.0423 3.86834 -14.7026 0.945898 -15.2783 -3.38781 TIMING: 1162000 CPU: 3020.11, 0.00256898/step Wall: 3020.11, 0.00256898/step, 6.30684 hours remaining, 207.410156 MB of memory in use. ENERGY: 1162000 593.3649 1735.4216 1724.1471 102.7843 -212420.0939 18295.4806 0.0000 0.0000 34399.3959 -155569.4995 298.3294 -189968.8954 -155471.5645 298.7330 8.5068 42.8180 560828.1820 8.6740 8.6459 PRESSURE: 1163000 121.656 -21.5333 43.0402 -21.5327 -38.0923 -34.5365 43.0398 -34.5379 240.075 GPRESSURE: 1163000 124.888 16.1587 -62.6871 -35.1748 21.947 -175.738 140.709 -54.0747 272.046 PRESSAVG: 1163000 15.7846 12.9284 -29.9616 12.9284 12.1067 -7.60622 -29.9616 -7.60622 -10.1895 GPRESSAVG: 1163000 15.6637 12.9596 -29.9162 12.429 11.9021 -8.05636 -30.0449 -7.14155 -10.1236 TIMING: 1163000 CPU: 3022.67, 0.00256766/step Wall: 3022.67, 0.00256766/step, 6.3029 hours remaining, 207.429688 MB of memory in use. ENERGY: 1163000 583.4616 1818.7451 1726.4896 105.1788 -212999.5699 18471.3341 0.0000 0.0000 34459.1391 -155835.2217 298.8475 -190294.3608 -155743.5395 298.8751 107.8798 139.6271 560506.4808 5.9006 5.8140 PRESSURE: 1164000 127.995 -104.75 66.7545 -104.75 -59.0892 -46.2147 66.7551 -46.2155 353.365 GPRESSURE: 1164000 169.734 -81.8376 -19.9139 -38.0825 -53.852 -131.185 60.8976 -24.7297 398.735 PRESSAVG: 1164000 -25.3814 10.423 4.881 10.4231 15.6766 -36.5681 4.88101 -36.5682 17.3888 GPRESSAVG: 1164000 -25.2991 10.7302 4.77196 10.6608 15.9189 -36.5102 5.36744 -36.6333 17.0645 TIMING: 1164000 CPU: 3025.24, 0.0025675/step Wall: 3025.24, 0.0025675/step, 6.3018 hours remaining, 207.429688 MB of memory in use. ENERGY: 1164000 600.2491 1849.4650 1720.4867 97.1398 -213052.8041 18577.6767 0.0000 0.0000 34577.0629 -155630.7240 299.8702 -190207.7869 -155535.5419 298.4150 140.7571 171.5390 560589.5074 2.5613 2.5614 LDB: ============= START OF LOAD BALANCING ============== 3029.16 LDB: ============== END OF LOAD BALANCING =============== 3029.16 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3029.17 LDB: ============= START OF LOAD BALANCING ============== 3029.42 LDB: Largest compute 5840 load 0.019819 is 16.6% of average load 0.119611 LDB: Average compute 0.001334 is 1.1% of average load 0.119611 LDB: TIME 3029.43 LOAD: AVG 0.119611 MAX 0.162838 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.176 MB LDB: TIME 3029.43 LOAD: AVG 0.119611 MAX 0.162838 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.234 MB LDB: TIME 3029.43 LOAD: AVG 0.119611 MAX 0.162838 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.234 MB LDB: ============== END OF LOAD BALANCING =============== 3029.43 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3029.43 PRESSURE: 1165000 15.6827 -18.3922 -52.3794 -18.3925 133.777 58.2544 -52.3796 58.2526 133.915 GPRESSURE: 1165000 46.265 -62.0127 -134.888 -22.3081 104.838 64.1063 -18.1928 12.077 234.046 PRESSAVG: 1165000 8.72614 10.4816 26.4211 10.4817 -32.817 -13.464 26.4211 -13.4639 5.24371 GPRESSAVG: 1165000 8.57984 10.0518 26.4256 10.8005 -32.8534 -13.046 26.2169 -13.6213 5.38185 TIMING: 1165000 CPU: 3027.82, 0.00257984/step Wall: 3027.82, 0.00257984/step, 6.33137 hours remaining, 205.386719 MB of memory in use. ENERGY: 1165000 607.7527 1785.2465 1711.7475 95.4780 -212736.9355 18495.0741 0.0000 0.0000 34390.4779 -155651.1588 298.2521 -190041.6366 -155554.0646 298.7120 94.4580 128.3829 561350.1506 -6.2824 -6.2972 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1165000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1165000 WRITING COORDINATES TO RESTART FILE AT STEP 1165000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1165000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1166000 -250.522 -201.656 143.475 -201.655 -109.743 58.5539 143.474 58.5543 -238.92 GPRESSURE: 1166000 -172.282 -204.369 98.5937 -138.637 -109.065 15.9918 149.643 113.14 -219.115 PRESSAVG: 1166000 3.42643 -7.66691 -3.63837 -7.66688 -5.07408 -11.6931 -3.63834 -11.6931 -3.91357 GPRESSAVG: 1166000 3.52524 -7.48825 -3.38085 -7.76804 -5.1187 -12.0301 -4.03005 -11.3119 -4.03187 TIMING: 1166000 CPU: 3030.51, 0.00269176/step Wall: 3030.51, 0.00269176/step, 6.60527 hours remaining, 205.386719 MB of memory in use. ENERGY: 1166000 613.3387 1753.6374 1719.5126 97.0688 -212738.1539 18197.9481 0.0000 0.0000 34551.5929 -155805.0554 299.6493 -190356.6483 -155714.3561 298.2169 -199.7280 -166.8206 562104.3167 -1.8537 -1.8751 PRESSURE: 1167000 96.5899 42.8298 -5.48127 42.8299 -205.134 -10.6845 -5.48188 -10.6841 -92.8012 GPRESSURE: 1167000 118.659 34.6488 -17.4105 43.5692 -132.836 -29.4363 -26.5194 0.462045 -76.4179 PRESSAVG: 1167000 4.00332 16.5728 20.9074 16.5729 5.88433 -24.1148 20.9074 -24.1148 6.0465 GPRESSAVG: 1167000 3.67431 16.5444 20.9257 16.2926 6.10741 -24.2712 21.1835 -24.717 6.05375 TIMING: 1167000 CPU: 3033.08, 0.00256617/step Wall: 3033.08, 0.00256617/step, 6.29639 hours remaining, 205.386719 MB of memory in use. ENERGY: 1167000 585.3790 1806.1150 1721.5611 90.5987 -212144.9862 18100.4352 0.0000 0.0000 34042.1551 -155798.7422 295.2312 -189840.8973 -155700.6631 298.3112 -67.1153 -30.1984 561183.5659 5.3114 5.2785 PRESSURE: 1168000 -59.3049 -143.123 129.864 -143.124 -197.276 94.3942 129.865 94.3943 4.82802 GPRESSURE: 1168000 -95.7444 -209.001 97.6525 -101.046 -111.221 94.4554 133.341 133.967 35.8702 PRESSAVG: 1168000 6.30726 -19.1831 7.50027 -19.1832 -17.3012 -5.04586 7.50028 -5.04585 15.1332 GPRESSAVG: 1168000 6.36712 -19.3151 7.01375 -18.7256 -17.3011 -4.59803 7.3662 -4.87 15.1748 TIMING: 1168000 CPU: 3035.65, 0.00256843/step Wall: 3035.65, 0.00256843/step, 6.30121 hours remaining, 205.386719 MB of memory in use. ENERGY: 1168000 610.5567 1786.6797 1722.1335 100.2498 -212204.1997 18008.6243 0.0000 0.0000 34632.3786 -155343.5771 300.3499 -189975.9557 -155249.5056 298.2489 -83.9177 -57.0318 562176.6329 1.3797 1.4136 LDB: ============= START OF LOAD BALANCING ============== 3039.57 LDB: ============== END OF LOAD BALANCING =============== 3039.57 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3039.57 LDB: ============= START OF LOAD BALANCING ============== 3039.83 LDB: Largest compute 5840 load 0.021424 is 17.9% of average load 0.119582 LDB: Average compute 0.001336 is 1.1% of average load 0.119582 LDB: TIME 3039.83 LOAD: AVG 0.119582 MAX 0.159737 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.855 MB LDB: TIME 3039.83 LOAD: AVG 0.119582 MAX 0.159737 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.062 MB LDB: TIME 3039.83 LOAD: AVG 0.119582 MAX 0.159737 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.062 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3039.84 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3039.84 PRESSURE: 1169000 -105.895 6.97558 -142.978 6.97671 -141.911 -5.05667 -142.977 -5.05732 -299.09 GPRESSURE: 1169000 -103.524 42.9572 -171.344 -25.9431 -56.5352 39.0395 -118.47 -10.5609 -295.55 PRESSAVG: 1169000 41.3725 -4.2166 14.2915 -4.21659 -11.0768 14.0085 14.2914 14.0085 -12.8063 GPRESSAVG: 1169000 41.3976 -4.36612 14.4599 -4.09906 -11.0613 13.3898 14.24 14.1441 -12.9022 TIMING: 1169000 CPU: 3038.23, 0.00258342/step Wall: 3038.23, 0.00258342/step, 6.33726 hours remaining, 207.078125 MB of memory in use. ENERGY: 1169000 595.4456 1830.1997 1709.5983 99.2286 -212296.1312 18123.7417 0.0000 0.0000 34691.9615 -155245.9558 300.8667 -189937.9173 -155147.8531 299.8183 -182.2988 -151.8696 563347.4170 5.8298 5.8114 PRESSURE: 1170000 65.9155 -113.386 -62.0196 -113.386 20.8889 220.203 -62.021 220.202 109.305 GPRESSURE: 1170000 100.3 -97.3221 -56.8204 -10.1288 61.1056 179.873 -66.6703 212.047 152.697 PRESSAVG: 1170000 9.68905 0.111581 11.1656 0.111572 -19.0501 33.0135 11.1656 33.0135 20.6357 GPRESSAVG: 1170000 9.58042 0.311211 11.009 0.151321 -18.9443 33.1992 11.4359 32.7339 20.7517 TIMING: 1170000 CPU: 3040.8, 0.00257166/step Wall: 3040.8, 0.00257166/step, 6.30771 hours remaining, 207.281250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1170000 611.8227 1808.9815 1718.3298 93.7555 -212665.2777 18448.9663 0.0000 0.0000 34527.8400 -155455.5820 299.4433 -189983.4219 -155359.9557 299.6361 65.3696 104.7007 562050.5722 3.7582 3.7960 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1170000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1170000 WRITING COORDINATES TO RESTART FILE AT STEP 1170000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1170000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1171000 156.616 -10.4071 -8.69846 -10.4071 33.8094 -93.7051 -8.69887 -93.7058 -216.163 GPRESSURE: 1171000 158.691 52.0934 13.374 -81.4679 33.9176 -105.457 -23.5496 -115.884 -115.122 PRESSAVG: 1171000 17.0614 8.96467 6.20025 8.96465 3.4275 -14.8452 6.20025 -14.8452 -11.505 GPRESSAVG: 1171000 17.3648 8.92338 6.20656 8.5389 3.24114 -14.511 6.34656 -15.1068 -11.803 TIMING: 1171000 CPU: 3043.41, 0.00261062/step Wall: 3043.41, 0.00261062/step, 6.40256 hours remaining, 207.281250 MB of memory in use. ENERGY: 1171000 602.0015 1784.4093 1708.6303 106.2331 -212401.0505 18231.2131 0.0000 0.0000 34663.9873 -155304.5759 300.6241 -189968.5633 -155207.2338 299.6132 -8.5791 25.8287 561679.6524 2.9946 2.9343 PRESSURE: 1172000 -41.7871 176.924 1.43404 176.924 -134.47 -301.186 1.43369 -301.185 -259.397 GPRESSURE: 1172000 -50.9112 88.7787 -10.5683 240.949 -75.5775 -280.289 -66.9252 -255.012 -210.656 PRESSAVG: 1172000 41.975 -5.52975 -1.31737 -5.52975 19.7091 -0.0630034 -1.31737 -0.0629847 -53.2002 GPRESSAVG: 1172000 41.6614 -5.36151 -1.51212 -5.61863 19.962 -0.151548 -1.53154 0.333113 -53.3321 TIMING: 1172000 CPU: 3045.98, 0.00256635/step Wall: 3045.98, 0.00256635/step, 6.29327 hours remaining, 207.281250 MB of memory in use. ENERGY: 1172000 655.3049 1751.9395 1706.7652 90.1501 -212181.1359 18217.9063 0.0000 0.0000 34549.2929 -155209.7770 299.6294 -189759.0699 -155120.0781 299.4858 -145.2180 -112.3816 561788.6581 2.8280 2.7638 LDB: ============= START OF LOAD BALANCING ============== 3049.9 LDB: ============== END OF LOAD BALANCING =============== 3049.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3049.9 LDB: ============= START OF LOAD BALANCING ============== 3050.16 LDB: Largest compute 5828 load 0.019539 is 16.3% of average load 0.119665 LDB: Average compute 0.001334 is 1.1% of average load 0.119665 LDB: TIME 3050.17 LOAD: AVG 0.119665 MAX 0.16148 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.43 MB LDB: TIME 3050.17 LOAD: AVG 0.119665 MAX 0.16148 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.633 MB LDB: TIME 3050.17 LOAD: AVG 0.119665 MAX 0.16148 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.633 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3050.17 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3050.17 PRESSURE: 1173000 148.885 -17.7822 84.1874 -17.7818 19.6216 74.1142 84.1873 74.1166 131.204 GPRESSURE: 1173000 201.528 26.2329 101.736 7.69652 34.9775 169.109 63.4497 -65.1291 154.38 PRESSAVG: 1173000 -3.14804 16.48 -12.2589 16.48 -1.76056 -15.5933 -12.2589 -15.5933 7.72398 GPRESSAVG: 1173000 -2.89738 16.5497 -11.7001 16.618 -2.225 -15.6926 -12.3932 -15.6666 7.80633 TIMING: 1173000 CPU: 3048.56, 0.00257847/step Wall: 3048.56, 0.00257847/step, 6.32227 hours remaining, 205.195312 MB of memory in use. ENERGY: 1173000 583.1609 1815.2280 1701.7614 103.1223 -212474.8361 18596.5943 0.0000 0.0000 34385.6602 -155289.3090 298.2103 -189674.9692 -155198.3419 299.2030 99.9037 130.2953 562802.1041 0.9385 0.8946 PRESSURE: 1174000 305.95 85.812 -110.755 85.8125 -351.731 241.722 -110.753 241.722 -24.8097 GPRESSURE: 1174000 329.803 39.616 -61.8023 108.528 -298.657 255.987 -72.7232 233.599 -5.90824 PRESSAVG: 1174000 25.5412 3.13306 -11.32 3.13308 -1.59788 46.1796 -11.32 46.1796 -31.258 GPRESSAVG: 1174000 25.2934 2.77233 -12.2845 3.05513 -1.32493 46.373 -11.2351 45.9625 -31.2412 TIMING: 1174000 CPU: 3051.13, 0.00257183/step Wall: 3051.13, 0.00257183/step, 6.30526 hours remaining, 205.398438 MB of memory in use. ENERGY: 1174000 589.4657 1772.1468 1707.7251 100.2401 -212050.5208 18235.9414 0.0000 0.0000 34300.2287 -155344.7729 297.4694 -189645.0016 -155258.4745 298.9968 -23.5300 8.4127 562896.0661 -2.4382 -2.4242 PRESSURE: 1175000 -169.974 3.09416 -8.88592 3.09342 -221.946 -19.4597 -8.88618 -19.46 92.8947 GPRESSURE: 1175000 -111.072 6.57839 -0.094286 -47.4952 -156.294 -35.9502 -22.047 -6.81917 81.4502 PRESSAVG: 1175000 -15.2967 18.826 -24.1618 18.826 -13.9871 5.28914 -24.1618 5.28915 22.7097 GPRESSAVG: 1175000 -15.6145 19.3476 -23.679 18.8731 -13.6747 5.39056 -23.9725 5.40738 22.8934 TIMING: 1175000 CPU: 3053.7, 0.00256949/step Wall: 3053.7, 0.00256949/step, 6.29882 hours remaining, 205.398438 MB of memory in use. ENERGY: 1175000 589.6116 1779.3975 1732.9660 111.2448 -211945.2022 18051.7462 0.0000 0.0000 34488.8373 -155191.3988 299.1051 -189680.2361 -155088.2142 299.3739 -99.6753 -61.9719 562499.0504 -2.1914 -2.1319 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1175000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1175000 WRITING COORDINATES TO RESTART FILE AT STEP 1175000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1175000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1176000 52.7818 8.39581 -15.6943 8.39571 -34.4068 121.423 -15.6935 121.423 -70.3888 GPRESSURE: 1176000 53.4465 36.5546 63.0735 -14.9885 38.8881 65.6539 -54.6366 171.402 -44.7743 PRESSAVG: 1176000 3.37502 23.6098 5.21853 23.6098 -4.83618 -2.21261 5.21854 -2.21261 7.64141 GPRESSAVG: 1176000 3.60028 23.7006 5.08365 23.4899 -5.02019 -2.4467 4.73956 -1.94468 7.5939 TIMING: 1176000 CPU: 3056.29, 0.0025909/step Wall: 3056.29, 0.0025909/step, 6.35057 hours remaining, 205.398438 MB of memory in use. ENERGY: 1176000 607.1691 1816.2364 1751.5898 97.0468 -212382.4974 18298.8611 0.0000 0.0000 34534.8190 -155276.7753 299.5039 -189811.5943 -155188.0997 299.4765 -17.3379 15.8534 561916.2536 2.0601 2.0580 LDB: ============= START OF LOAD BALANCING ============== 3060.22 LDB: ============== END OF LOAD BALANCING =============== 3060.22 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3060.22 LDB: ============= START OF LOAD BALANCING ============== 3060.47 LDB: Largest compute 5830 load 0.019806 is 16.6% of average load 0.119672 LDB: Average compute 0.001331 is 1.1% of average load 0.119672 LDB: TIME 3060.48 LOAD: AVG 0.119672 MAX 0.16009 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.941 MB LDB: TIME 3060.48 LOAD: AVG 0.119672 MAX 0.16009 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.086 MB LDB: TIME 3060.48 LOAD: AVG 0.119672 MAX 0.16009 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.086 MB LDB: ============== END OF LOAD BALANCING =============== 3060.48 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3060.49 PRESSURE: 1177000 -276.967 45.357 46.9338 45.356 -132.148 63.2009 46.9328 63.2 73.4434 GPRESSURE: 1177000 -215.481 16.7575 120.821 22.3023 -98.0877 69.5272 65.9743 57.0036 65.2709 PRESSAVG: 1177000 13.046 1.14043 21.1069 1.1405 -11.0642 10.1479 21.1069 10.1479 2.14871 GPRESSAVG: 1177000 12.8364 0.991005 21.0276 1.37205 -11.104 10.0105 21.5682 10.0778 2.29517 TIMING: 1177000 CPU: 3058.87, 0.00258395/step Wall: 3058.87, 0.00258395/step, 6.33282 hours remaining, 207.093750 MB of memory in use. ENERGY: 1177000 614.0787 1725.5675 1715.2664 103.2931 -212203.8008 18162.3427 0.0000 0.0000 34776.7174 -155106.5351 301.6017 -189883.2525 -155014.8408 299.6932 -111.8907 -82.7660 561387.7958 1.3768 1.3425 PRESSURE: 1178000 111.959 -38.8355 -79.6285 -38.8336 -220.241 -39.7446 -79.6277 -39.7455 1.02983 GPRESSURE: 1178000 90.4882 -60.8285 -80.102 -23.9108 -177.434 -97.9577 -96.8453 -22.4013 74.6496 PRESSAVG: 1178000 -7.85345 -1.34008 -5.68379 -1.34005 -22.3686 -1.65242 -5.68376 -1.6524 33.4436 GPRESSAVG: 1178000 -7.63166 -1.46957 -5.54343 -1.03572 -22.3956 -1.29338 -5.78677 -1.54973 33.1265 TIMING: 1178000 CPU: 3061.45, 0.00257219/step Wall: 3061.45, 0.00257219/step, 6.3033 hours remaining, 207.226562 MB of memory in use. ENERGY: 1178000 572.2662 1850.5431 1689.8176 96.9792 -211952.7357 18205.8260 0.0000 0.0000 34428.5495 -155108.7542 298.5822 -189537.3037 -155011.7603 299.7678 -35.7505 -4.0986 563532.7733 1.0739 1.0331 PRESSURE: 1179000 -12.419 64.0625 0.110755 64.0626 -23.2047 -159.824 0.111383 -159.823 -39.4079 GPRESSURE: 1179000 47.0628 -35.0834 24.0993 109.302 -6.16194 -179.4 -43.228 -133.616 -4.72586 PRESSAVG: 1179000 -15.1593 16.8788 11.0777 16.8788 1.68913 -8.35287 11.0776 -8.35291 30.8733 GPRESSAVG: 1179000 -15.3087 17.4094 11.0551 16.6417 1.47032 -8.85661 11.0635 -8.54025 31.0663 TIMING: 1179000 CPU: 3064.01, 0.00256745/step Wall: 3064.01, 0.00256745/step, 6.29098 hours remaining, 207.226562 MB of memory in use. ENERGY: 1179000 619.2102 1802.9118 1722.0914 110.3702 -212638.6447 18444.9495 0.0000 0.0000 34817.9310 -155121.1806 301.9592 -189939.1116 -155024.3044 299.7802 -25.0105 12.0583 562418.1498 5.8010 5.7427 PRESSURE: 1180000 -187.147 28.9681 132.996 28.9699 -161.298 108.146 132.995 108.145 -262.248 GPRESSURE: 1180000 -143.622 -12.4932 88.3882 81.2825 -105.899 95.8533 133.436 116.204 -269.205 PRESSAVG: 1180000 -9.42019 9.94656 0.925807 9.94654 -22.9821 -26.9409 0.925835 -26.9409 21.2952 GPRESSAVG: 1180000 -9.66705 9.40888 0.885842 9.89353 -22.6917 -26.7785 0.618224 -27.1487 21.0465 TIMING: 1180000 CPU: 3066.58, 0.00256513/step Wall: 3066.58, 0.00256513/step, 6.28458 hours remaining, 207.226562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1180000 620.9402 1826.0068 1723.5017 100.2874 -211762.8605 17904.1737 0.0000 0.0000 34508.7019 -155079.2488 299.2774 -189587.9507 -154989.3313 299.8767 -203.5644 -172.9087 562459.1771 -3.7024 -3.7707 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1180000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1180000 WRITING COORDINATES TO RESTART FILE AT STEP 1180000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1180000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 3070.6 LDB: ============== END OF LOAD BALANCING =============== 3070.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3070.6 LDB: ============= START OF LOAD BALANCING ============== 3070.86 LDB: Largest compute 5840 load 0.019656 is 16.4% of average load 0.119605 LDB: Average compute 0.001336 is 1.1% of average load 0.119605 LDB: TIME 3070.86 LOAD: AVG 0.119605 MAX 0.159945 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.266 MB LDB: TIME 3070.86 LOAD: AVG 0.119605 MAX 0.159945 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.418 MB LDB: TIME 3070.86 LOAD: AVG 0.119605 MAX 0.159945 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.418 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3070.86 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3070.87 PRESSURE: 1181000 -197.475 63.3596 120.157 63.359 -342.918 115.641 120.158 115.64 -214.189 GPRESSURE: 1181000 -153.576 22.6428 121.343 158.25 -292.979 81.2424 125.763 66.0925 -207.939 PRESSAVG: 1181000 15.5056 -24.2429 -26.7537 -24.2429 -1.53738 10.8051 -26.7537 10.8052 -2.63579 GPRESSAVG: 1181000 15.5448 -23.8584 -26.6597 -24.3553 -1.59949 11.222 -26.6232 10.7434 -2.48996 TIMING: 1181000 CPU: 3069.25, 0.00267341/step Wall: 3069.25, 0.00267341/step, 6.54911 hours remaining, 208.148438 MB of memory in use. ENERGY: 1181000 600.9945 1790.9150 1719.5745 105.4220 -211934.9695 17789.1968 0.0000 0.0000 34594.6904 -155334.1764 300.0231 -189928.8668 -155240.4480 299.9766 -251.5273 -218.1647 561465.8379 3.7775 3.8185 PRESSURE: 1182000 -63.2955 6.15153 194.581 6.1514 -91.9765 -10.2111 194.582 -10.2119 -99.5698 GPRESSURE: 1182000 -2.52665 31.3342 159.845 22.1748 -77.9599 -47.8888 190.2 45.6639 -70.2461 PRESSAVG: 1182000 -1.55626 -15.6777 -10.2245 -15.6776 19.9349 8.82251 -10.2245 8.82251 -5.06332 GPRESSAVG: 1182000 -1.41641 -16.1514 -10.243 -15.1964 20.0467 8.8322 -9.96451 9.097 -5.21974 TIMING: 1182000 CPU: 3071.82, 0.00256713/step Wall: 3071.82, 0.00256713/step, 6.28803 hours remaining, 208.148438 MB of memory in use. ENERGY: 1182000 606.0203 1733.8867 1704.0471 112.0537 -212335.9366 18325.6716 0.0000 0.0000 34487.1599 -155367.0973 299.0905 -189854.2571 -155273.7183 299.6589 -84.9472 -50.2442 560796.8487 4.4385 4.4702 PRESSURE: 1183000 9.03073 87.2234 -39.4961 87.2233 -67.503 49.9157 -39.4962 49.9168 -283.928 GPRESSURE: 1183000 29.7114 124.846 37.9051 40.9702 -19.3999 12.4105 -81.6255 52.2476 -248.986 PRESSAVG: 1183000 6.96818 19.6105 26.6025 19.6105 -8.85776 -13.705 26.6025 -13.705 -5.79865 GPRESSAVG: 1183000 6.7665 19.641 26.3268 19.5257 -8.57116 -13.8938 26.9049 -14.016 -5.76153 TIMING: 1183000 CPU: 3074.39, 0.0025669/step Wall: 3074.39, 0.0025669/step, 6.28676 hours remaining, 208.148438 MB of memory in use. ENERGY: 1183000 618.7023 1725.1717 1715.3610 95.6333 -211952.1729 18166.6261 0.0000 0.0000 34281.2958 -155349.3828 297.3052 -189630.6785 -155257.7714 298.9827 -114.1334 -79.5582 561585.2760 -2.5627 -2.5221 PRESSURE: 1184000 -127.624 -70.2616 -54.25 -70.2617 -181.269 3.11051 -54.2491 3.1106 -63.1471 GPRESSURE: 1184000 -115.863 -75.5804 -85.779 -84.8967 -95.5925 40.5605 20.5772 36.6783 -59.1393 PRESSAVG: 1184000 -11.6125 -0.218317 11.1392 -0.218334 -8.98483 22.1054 11.1392 22.1053 8.0098 GPRESSAVG: 1184000 -11.5999 -0.0853985 11.4591 -0.0350286 -9.39387 21.6969 10.7979 22.6339 8.26549 TIMING: 1184000 CPU: 3076.96, 0.00257075/step Wall: 3076.96, 0.00257075/step, 6.29547 hours remaining, 208.148438 MB of memory in use. ENERGY: 1184000 601.1449 1787.0426 1729.3618 120.7933 -212258.7651 18193.1417 0.0000 0.0000 34503.1802 -155324.1006 299.2295 -189827.2809 -155236.9619 299.2203 -124.0133 -90.1984 562263.3584 -4.1959 -4.2428 LDB: ============= START OF LOAD BALANCING ============== 3080.88 LDB: ============== END OF LOAD BALANCING =============== 3080.88 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3080.88 LDB: ============= START OF LOAD BALANCING ============== 3081.14 LDB: Largest compute 5830 load 0.020245 is 16.9% of average load 0.119610 LDB: Average compute 0.001334 is 1.1% of average load 0.119610 LDB: TIME 3081.14 LOAD: AVG 0.11961 MAX 0.161991 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.324 MB LDB: TIME 3081.14 LOAD: AVG 0.11961 MAX 0.161991 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.562 MB LDB: TIME 3081.14 LOAD: AVG 0.11961 MAX 0.161991 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.562 MB LDB: ============== END OF LOAD BALANCING =============== 3081.15 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3081.15 PRESSURE: 1185000 184.819 -87.858 -79.6276 -87.8559 -14.8719 69.6577 -79.6273 69.6565 -5.98345 GPRESSURE: 1185000 207.018 -163.858 26.864 -68.6323 -6.41955 56.2811 -160.141 84.3715 72.4146 PRESSAVG: 1185000 -1.24164 11.6052 -9.57158 11.6052 -13.0342 -4.56123 -9.57161 -4.56124 6.33637 GPRESSAVG: 1185000 -0.921015 11.2486 -9.48296 11.4379 -13.0063 -4.40425 -9.93551 -4.73251 6.29289 TIMING: 1185000 CPU: 3079.54, 0.00258449/step Wall: 3079.54, 0.00258449/step, 6.32842 hours remaining, 208.050781 MB of memory in use. ENERGY: 1185000 585.3722 1763.8875 1722.0326 101.6674 -212335.5993 18314.2313 0.0000 0.0000 34288.5866 -155559.8217 297.3684 -189848.4084 -155465.7459 298.6522 54.6544 91.0045 559774.4729 -2.6465 -2.5448 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1185000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1185000 WRITING COORDINATES TO RESTART FILE AT STEP 1185000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1185000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1186000 -118.515 -52.2688 -67.7731 -52.2687 221.839 83.4117 -67.7719 83.4103 33.2353 GPRESSURE: 1186000 -64.6469 28.9011 -104.815 -58.4366 276.123 42.4652 -48.5936 105.175 38.8363 PRESSAVG: 1186000 -13.0168 -8.92814 -20.3333 -8.92813 22.4546 -1.08808 -20.3333 -1.08808 -13.5808 GPRESSAVG: 1186000 -13.417 -8.33358 -20.6653 -8.74759 22.5668 -0.862791 -19.8389 -1.12908 -13.1407 TIMING: 1186000 CPU: 3082.18, 0.00263424/step Wall: 3082.18, 0.00263424/step, 6.44949 hours remaining, 208.394531 MB of memory in use. ENERGY: 1186000 577.4212 1797.0495 1720.6185 89.5808 -212294.4460 18274.6742 0.0000 0.0000 34701.2788 -155133.8229 300.9475 -189835.1017 -155043.7655 299.4627 45.5197 83.4374 562363.2712 -1.3810 -1.3303 PRESSURE: 1187000 140.669 204.634 -26.0924 204.633 -284.356 17.4705 -26.0927 17.4703 68.4298 GPRESSURE: 1187000 149.972 213.143 -73.2776 140.049 -219.935 149.424 -71.2827 -86.4102 93.9564 PRESSAVG: 1187000 -0.71233 25.7698 18.1433 25.7698 -7.70565 -2.96955 18.1433 -2.96955 16.9474 GPRESSAVG: 1187000 -0.735236 25.7559 17.7994 25.647 -7.44693 -3.09796 17.9206 -3.35806 16.5326 TIMING: 1187000 CPU: 3084.74, 0.00256777/step Wall: 3084.74, 0.00256777/step, 6.28604 hours remaining, 208.394531 MB of memory in use. ENERGY: 1187000 600.5711 1841.9490 1694.3390 98.5110 -211863.4686 18077.9707 0.0000 0.0000 34502.0048 -155048.1231 299.2193 -189550.1279 -154955.2999 299.8578 -25.0857 7.9978 561667.0367 2.8431 2.7835 PRESSURE: 1188000 -101.814 -21.9949 126.99 -21.9948 -13.3575 31.2886 126.989 31.2869 90.3972 GPRESSURE: 1188000 -107.776 21.8734 116.096 -32.567 2.30033 74.8439 94.8779 104.095 167.35 PRESSAVG: 1188000 8.20592 9.33844 -16.698 9.3384 -35.5561 25.8317 -16.698 25.8317 27.0102 GPRESSAVG: 1188000 8.23329 8.94012 -16.0643 9.48049 -35.6831 26.3648 -16.6578 26.324 27.4134 TIMING: 1188000 CPU: 3087.3, 0.00255976/step Wall: 3087.3, 0.00255976/step, 6.26573 hours remaining, 208.394531 MB of memory in use. ENERGY: 1188000 595.2866 1781.9840 1707.2995 84.3713 -212153.4511 18282.1480 0.0000 0.0000 34371.7976 -155330.5641 298.0901 -189702.3617 -155244.4726 299.2971 -8.2580 20.6250 561716.1788 -0.1133 -0.0122 LDB: ============= START OF LOAD BALANCING ============== 3091.23 LDB: ============== END OF LOAD BALANCING =============== 3091.23 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3091.23 LDB: ============= START OF LOAD BALANCING ============== 3091.49 LDB: Largest compute 5828 load 0.019476 is 16.3% of average load 0.119609 LDB: Average compute 0.001334 is 1.1% of average load 0.119609 LDB: TIME 3091.49 LOAD: AVG 0.119609 MAX 0.161111 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.613 MB LDB: TIME 3091.49 LOAD: AVG 0.119609 MAX 0.161111 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.82 MB LDB: TIME 3091.49 LOAD: AVG 0.119609 MAX 0.161111 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.82 MB LDB: ============== END OF LOAD BALANCING =============== 3091.49 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3091.5 PRESSURE: 1189000 84.4619 3.47533 -101.713 3.47446 12.7829 135.234 -101.712 135.234 -62.9736 GPRESSURE: 1189000 94.1072 -28.0922 -131.932 52.274 66.2359 171.328 -80.8868 31.1984 -33.0401 PRESSAVG: 1189000 -7.98064 34.9008 21.1881 34.9007 4.9854 0.190937 21.1881 0.19094 -6.72673 GPRESSAVG: 1189000 -7.97423 34.3053 21.1573 35.1596 4.93101 -0.300624 20.8493 0.00377881 -6.80313 TIMING: 1189000 CPU: 3089.89, 0.00258151/step Wall: 3089.89, 0.00258151/step, 6.31825 hours remaining, 205.234375 MB of memory in use. ENERGY: 1189000 613.4900 1754.1301 1705.5103 97.2579 -212033.4313 18096.5246 0.0000 0.0000 34695.4800 -155071.0384 300.8972 -189766.5184 -154977.0351 299.4005 11.4237 42.4344 561494.3770 -3.2407 -3.2821 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1190000 WRITING COORDINATES TO RESTART FILE AT STEP 1190000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1190000 100.95 -0.756663 -26.5885 -0.756869 50.4186 -26.1789 -26.5892 -26.1789 -79.6337 GPRESSURE: 1190000 146.765 -31.689 -112.9 35.1132 111.239 -38.2529 -31.5301 -67.1275 -86.5934 PRESSAVG: 1190000 -18.5995 -6.77526 -1.28347 -6.77528 24.1582 -35.7323 -1.28346 -35.7323 1.4578 GPRESSAVG: 1190000 -18.7319 -6.4682 -1.46131 -7.17101 24.4156 -36.1172 -0.83347 -35.2541 1.36017 TIMING: 1190000 CPU: 3092.46, 0.00257503/step Wall: 3092.46, 0.00257503/step, 6.30167 hours remaining, 205.234375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1190000 571.3224 1759.3827 1703.7951 89.0880 -211708.9585 18196.0463 0.0000 0.0000 34288.5292 -155100.7949 297.3679 -189389.3240 -155009.6892 300.0876 23.9117 57.1368 564113.1647 2.3388 2.3480 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1190000 WRITING VELOCITIES TO RESTART FILE AT STEP 1190000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1191000 -280.739 103.48 -6.58718 103.48 -261.423 147.282 -6.58706 147.283 -207.557 GPRESSURE: 1191000 -282.72 117.386 -36.9323 121.126 -171.221 208.336 8.91117 72.9171 -209.062 PRESSAVG: 1191000 -11.8844 -5.56404 -7.90293 -5.56405 -20.0356 -13.2243 -7.90294 -13.2243 29.0674 GPRESSAVG: 1191000 -11.4947 -5.28799 -8.12363 -5.42032 -20.1398 -12.9874 -7.54851 -13.3295 28.897 TIMING: 1191000 CPU: 3095.03, 0.00257459/step Wall: 3095.03, 0.00257459/step, 6.29988 hours remaining, 205.234375 MB of memory in use. ENERGY: 1191000 618.4944 1808.8917 1736.7861 101.1163 -211832.2582 17794.6458 0.0000 0.0000 34350.3942 -155421.9298 297.9044 -189772.3240 -155326.8026 299.3736 -249.9065 -221.0012 562302.9014 -0.9509 -0.9125 PRESSURE: 1192000 -126.357 -79.8957 197.641 -79.8955 2.68563 100.042 197.642 100.044 77.2815 GPRESSURE: 1192000 -109.744 -59.6569 155.082 -140.858 37.3164 197.604 237.733 93.2815 137.441 PRESSAVG: 1192000 9.34051 7.50883 36.3445 7.50884 -35.9926 -14.3254 36.3445 -14.3254 18.3856 GPRESSAVG: 1192000 9.60403 7.6005 36.0316 7.40959 -36.0815 -14.7435 36.1818 -14.3918 18.3911 TIMING: 1192000 CPU: 3097.6, 0.0025618/step Wall: 3097.6, 0.0025618/step, 6.26787 hours remaining, 205.234375 MB of memory in use. ENERGY: 1192000 604.8691 1811.9498 1733.6939 112.9937 -212686.7105 18437.0997 0.0000 0.0000 34493.5646 -155492.5397 299.1461 -189986.1043 -155402.8486 298.7791 -15.4634 21.6710 560108.1380 -2.7555 -2.6955 LDB: ============= START OF LOAD BALANCING ============== 3101.52 LDB: ============== END OF LOAD BALANCING =============== 3101.52 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3101.52 LDB: ============= START OF LOAD BALANCING ============== 3101.78 LDB: Largest compute 5830 load 0.020651 is 17.3% of average load 0.119576 LDB: Average compute 0.001335 is 1.1% of average load 0.119576 LDB: TIME 3101.78 LOAD: AVG 0.119576 MAX 0.16146 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.574 MB LDB: TIME 3101.78 LOAD: AVG 0.119576 MAX 0.16146 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.777 MB LDB: TIME 3101.78 LOAD: AVG 0.119576 MAX 0.16146 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.777 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3101.78 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3101.79 PRESSURE: 1193000 158.02 -36.5086 45.5091 -36.5078 -204.75 -40.5388 45.5093 -40.5387 -249.606 GPRESSURE: 1193000 178.283 -76.6333 -4.99152 -22.2022 -151.159 5.80234 57.2996 -111.313 -209.126 PRESSAVG: 1193000 -8.28495 -5.44329 12.0793 -5.44333 11.2325 -3.63533 12.0793 -3.63525 0.45981 GPRESSAVG: 1193000 -8.52142 -5.6087 12.2123 -5.40174 11.4761 -3.66806 12.2456 -3.7058 0.631548 TIMING: 1193000 CPU: 3100.18, 0.00257907/step Wall: 3100.18, 0.00257907/step, 6.3094 hours remaining, 206.328125 MB of memory in use. ENERGY: 1193000 598.4828 1793.1917 1728.3343 111.8649 -212673.9753 18259.4577 0.0000 0.0000 34668.7542 -155513.8897 300.6654 -190182.6439 -155414.7623 299.2614 -98.7788 -60.6671 561480.8193 1.1358 1.1954 PRESSURE: 1194000 -139.56 -119.033 4.04928 -119.033 -308.908 -65.7422 4.04993 -65.7417 -393.354 GPRESSURE: 1194000 -117.568 -50.3862 18.1136 -87.0757 -301.804 -110.101 -43.2529 -129.471 -337.943 PRESSAVG: 1194000 47.1741 -0.518609 -31.4944 -0.518622 -38.1312 5.16039 -31.4944 5.16042 2.0686 GPRESSAVG: 1194000 47.3258 -0.616068 -31.1703 -0.736637 -38.0819 5.63984 -31.7313 4.81524 1.86136 TIMING: 1194000 CPU: 3102.75, 0.00256959/step Wall: 3102.75, 0.00256959/step, 6.28549 hours remaining, 206.531250 MB of memory in use. ENERGY: 1194000 598.5658 1809.6203 1715.2272 106.3059 -212376.9382 17900.1047 0.0000 0.0000 34490.0661 -155757.0481 299.1157 -190247.1142 -155659.5874 298.5981 -280.6072 -252.4383 563073.9573 3.7038 3.7018 PRESSURE: 1195000 -271.161 -104.228 41.5727 -104.229 -291.838 -57.0533 41.5715 -57.0514 -232.821 GPRESSURE: 1195000 -191.141 -73.8959 -3.30122 -71.4257 -249.387 -24.554 10.8816 -106.732 -254.051 PRESSAVG: 1195000 18.4862 -30.9297 -13.8764 -30.9297 -30.7249 16.5343 -13.8764 16.5343 2.69526 GPRESSAVG: 1195000 18.3559 -30.6233 -14.0716 -30.9982 -30.6536 16.1465 -14.14 16.8136 2.80496 TIMING: 1195000 CPU: 3105.31, 0.00256204/step Wall: 3105.31, 0.00256204/step, 6.26633 hours remaining, 206.531250 MB of memory in use. ENERGY: 1195000 593.0605 1761.3255 1745.9461 97.5033 -211838.3319 17707.9004 0.0000 0.0000 34447.2377 -155485.3585 298.7443 -189932.5962 -155385.4981 298.5075 -265.2734 -231.5263 563201.4540 -3.1811 -3.1642 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1195000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1195000 WRITING COORDINATES TO RESTART FILE AT STEP 1195000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1195000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1196000 105.945 59.1874 13.4763 59.1862 117.604 34.5424 13.4771 34.5424 78.6402 GPRESSURE: 1196000 164.045 35.553 5.60717 96.1607 148.52 -15.8017 43.3745 53.2228 79.6557 PRESSAVG: 1196000 5.73767 -13.0307 -8.61416 -13.0307 -2.16147 24.7499 -8.61418 24.7499 -6.2622 GPRESSAVG: 1196000 5.79705 -13.4763 -8.50897 -12.7833 -2.00498 24.714 -8.45874 24.893 -6.29894 TIMING: 1196000 CPU: 3107.94, 0.00263224/step Wall: 3107.94, 0.00263224/step, 6.4373 hours remaining, 206.531250 MB of memory in use. ENERGY: 1196000 591.0494 1752.0692 1698.8496 88.5359 -212715.0710 18644.0910 0.0000 0.0000 34581.5511 -155358.9250 299.9091 -189940.4760 -155261.3555 299.1572 100.7298 130.7404 562004.2497 -0.8953 -0.8356 LDB: ============= START OF LOAD BALANCING ============== 3111.86 LDB: ============== END OF LOAD BALANCING =============== 3111.86 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3111.86 LDB: ============= START OF LOAD BALANCING ============== 3112.12 LDB: Largest compute 5840 load 0.020157 is 16.9% of average load 0.119593 LDB: Average compute 0.001335 is 1.1% of average load 0.119593 LDB: TIME 3112.13 LOAD: AVG 0.119593 MAX 0.159744 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.465 MB LDB: TIME 3112.13 LOAD: AVG 0.119593 MAX 0.159744 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.574 MB LDB: TIME 3112.13 LOAD: AVG 0.119593 MAX 0.159744 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.574 MB LDB: ============== END OF LOAD BALANCING =============== 3112.13 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3112.13 PRESSURE: 1197000 205.404 -23.9069 108.239 -23.907 -85.7742 89.5881 108.237 89.5894 108.234 GPRESSURE: 1197000 256.977 8.52038 106.448 0.610423 -25.4858 70.1954 111.416 44.1486 79.7242 PRESSAVG: 1197000 9.7432 -15.5112 34.8981 -15.5112 -12.2522 -13.3782 34.8981 -13.3782 11.2904 GPRESSAVG: 1197000 9.74839 -15.4917 34.8569 -16.013 -12.4831 -13.5549 35.2488 -13.4564 11.3984 TIMING: 1197000 CPU: 3110.52, 0.00257854/step Wall: 3110.52, 0.00257854/step, 6.30525 hours remaining, 207.152344 MB of memory in use. ENERGY: 1197000 622.9465 1825.2194 1705.9874 95.9465 -212315.7026 18381.9516 0.0000 0.0000 34292.8311 -155390.8202 297.4052 -189683.6513 -155306.3366 298.8535 75.9545 103.7384 560805.7400 2.9272 2.8879 PRESSURE: 1198000 12.3778 87.3281 -33.4899 87.3274 5.71342 56.9231 -33.489 56.9232 -163.99 GPRESSURE: 1198000 -14.4488 156.779 -63.0327 44.3599 79.2988 100.967 -54.3382 0.289961 -122.518 PRESSAVG: 1198000 -13.9554 35.5949 6.11503 35.5949 15.0933 -1.45142 6.11499 -1.45145 -9.46718 GPRESSAVG: 1198000 -13.8889 35.5187 6.27068 35.6048 15.0456 -1.27677 6.33123 -1.56449 -9.59954 TIMING: 1198000 CPU: 3113.08, 0.00255904/step Wall: 3113.08, 0.00255904/step, 6.25685 hours remaining, 207.355469 MB of memory in use. ENERGY: 1198000 606.2658 1766.5337 1703.7582 98.4919 -212156.9038 18088.7935 0.0000 0.0000 34554.7382 -155338.3226 299.6766 -189893.0608 -155242.4659 299.5000 -48.6330 -19.2228 561285.0896 -2.7764 -2.8143 PRESSURE: 1199000 95.6253 58.6495 -61.9488 58.6481 12.1481 165.987 -61.9475 165.987 -100.311 GPRESSURE: 1199000 128.931 53.1828 -113.754 88.1972 66.4772 151.267 -91.8242 187.688 -91.9926 PRESSAVG: 1199000 -6.36536 38.608 0.0724444 38.6079 -12.9946 46.7447 0.0724375 46.7447 17.7439 GPRESSAVG: 1199000 -6.604 38.5631 -0.331195 39.0983 -12.7447 46.6751 -0.20741 46.71 17.7658 TIMING: 1199000 CPU: 3115.64, 0.00256321/step Wall: 3115.64, 0.00256321/step, 6.26635 hours remaining, 207.355469 MB of memory in use. ENERGY: 1199000 599.0012 1784.9341 1711.9858 103.7607 -212189.2900 18183.2199 0.0000 0.0000 34516.4588 -155289.9295 299.3446 -189806.3883 -155193.9785 299.2186 2.4874 34.4718 561002.6063 -0.5387 -0.5276 PRESSURE: 1200000 86.9944 50.2973 -9.9026 50.2965 217.956 -46.342 -9.90159 -46.3429 187.862 GPRESSURE: 1200000 92.6517 93.3632 -3.55547 33.9658 266.443 24.8738 -18.3382 -63.0006 227.711 PRESSAVG: 1200000 -18.1607 39.5293 19.8521 39.5292 9.85934 -15.4905 19.852 -15.4905 12.1117 GPRESSAVG: 1200000 -18.1516 39.6348 20.1984 39.5903 9.74691 -15.289 19.6964 -15.4081 12.0976 TIMING: 1200000 CPU: 3118.21, 0.00256637/step Wall: 3118.21, 0.00256637/step, 6.27334 hours remaining, 207.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1200000 637.1050 1821.8921 1724.1800 87.5294 -212361.8274 18390.9562 0.0000 0.0000 34650.5900 -155049.5748 300.5079 -189700.1648 -154954.0095 299.5347 164.2709 195.6020 560338.7998 1.2701 1.2310 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1200000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1200000 WRITING COORDINATES TO RESTART FILE AT STEP 1200000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1200000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 3122.17 LDB: ============== END OF LOAD BALANCING =============== 3122.17 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3122.17 LDB: ============= START OF LOAD BALANCING ============== 3122.43 LDB: Largest compute 5828 load 0.020247 is 16.9% of average load 0.119676 LDB: Average compute 0.001330 is 1.1% of average load 0.119676 LDB: TIME 3122.43 LOAD: AVG 0.119676 MAX 0.162758 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.387 MB LDB: TIME 3122.43 LOAD: AVG 0.119676 MAX 0.162758 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.52 MB LDB: TIME 3122.43 LOAD: AVG 0.119676 MAX 0.162758 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.52 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3122.43 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3122.44 PRESSURE: 1201000 -95.5611 -131.103 -49.2977 -131.102 -36.4483 -43.654 -49.2977 -43.6549 39.1372 GPRESSURE: 1201000 -79.3889 -96.8587 -33.5544 -133.16 -0.191361 30.6439 -42.7478 -92.5002 80.8352 PRESSAVG: 1201000 -18.2744 8.16293 1.22175 8.16294 2.49397 -22.2118 1.22176 -22.2118 17.6508 GPRESSAVG: 1201000 -18.0906 8.41664 0.865227 7.61121 2.49232 -22.2069 1.03872 -22.232 17.6609 TIMING: 1201000 CPU: 3120.82, 0.00261706/step Wall: 3120.82, 0.00261706/step, 6.39653 hours remaining, 205.050781 MB of memory in use. ENERGY: 1201000 640.3152 1785.0866 1710.0416 88.1849 -212353.6146 18429.3571 0.0000 0.0000 34587.5270 -155113.1023 299.9610 -189700.6293 -155014.2577 299.8348 -30.9574 0.4183 563215.7426 0.6234 0.6876 PRESSURE: 1202000 -2.1765 38.6259 -143.276 38.6265 -195.829 22.7518 -143.276 22.752 -214.301 GPRESSURE: 1202000 27.953 -11.9385 -79.2467 67.9079 -134.381 14.797 -162.509 62.4575 -208.57 PRESSAVG: 1202000 30.3332 9.77464 -11.1769 9.77467 14.4998 -16.2833 -11.1769 -16.2832 -43.5917 GPRESSAVG: 1202000 30.4296 9.36005 -10.6537 10.1256 14.4893 -16.6456 -11.1399 -16.0698 -43.8016 TIMING: 1202000 CPU: 3123.39, 0.00256164/step Wall: 3123.39, 0.00256164/step, 6.26037 hours remaining, 205.050781 MB of memory in use. ENERGY: 1202000 582.8860 1798.4728 1714.1128 100.5011 -211965.5688 17962.6234 0.0000 0.0000 34520.6929 -155286.2798 299.3814 -189806.9727 -155189.0503 299.2376 -137.4356 -104.9994 562330.8846 0.4138 0.3724 PRESSURE: 1203000 12.1873 -76.9135 -62.8822 -76.9134 188.524 -35.1721 -62.8825 -35.171 209.02 GPRESSURE: 1203000 101.195 -92.1742 7.91679 -69.9049 137.815 -0.37517 -64.164 -35.7181 276.558 PRESSAVG: 1203000 26.2228 11.2128 -6.56603 11.2128 5.16444 13.3378 -6.56604 13.3379 -18.5907 GPRESSAVG: 1203000 26.2171 11.4421 -6.52011 11.1457 4.85317 13.6331 -7.01328 13.2437 -18.2834 TIMING: 1203000 CPU: 3125.95, 0.00256401/step Wall: 3125.95, 0.00256401/step, 6.26544 hours remaining, 205.050781 MB of memory in use. ENERGY: 1203000 606.4689 1788.5309 1699.8868 113.0903 -212752.6764 18568.4011 0.0000 0.0000 34547.5414 -155428.7571 299.6142 -189976.2985 -155337.6874 299.4103 136.5769 171.8563 560451.8931 4.2655 4.2623 PRESSURE: 1204000 -284.11 52.8427 -74.1515 52.8429 -152.89 89.7454 -74.1515 89.7459 6.70133 GPRESSURE: 1204000 -219.305 83.3077 -46.5108 73.4403 -140.202 186.526 -102.748 5.13601 27.7498 PRESSAVG: 1204000 6.91114 13.535 -22.2882 13.535 -22.7697 5.48379 -22.2882 5.48381 9.48639 GPRESSAVG: 1204000 6.56045 13.1745 -22.4216 13.2394 -22.2699 5.55799 -22.1814 5.36317 9.49538 TIMING: 1204000 CPU: 3128.52, 0.00257059/step Wall: 3128.52, 0.00257059/step, 6.28081 hours remaining, 205.050781 MB of memory in use. ENERGY: 1204000 582.8866 1779.8532 1728.8069 111.1728 -212358.2250 18137.8328 0.0000 0.0000 34235.0406 -155782.6321 296.9040 -190017.6727 -155686.8332 298.8584 -143.4328 -110.5856 562601.4462 -2.1240 -2.0714 LDB: ============= START OF LOAD BALANCING ============== 3132.44 LDB: ============== END OF LOAD BALANCING =============== 3132.44 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3132.45 LDB: ============= START OF LOAD BALANCING ============== 3132.7 LDB: Largest compute 5830 load 0.022932 is 19.2% of average load 0.119596 LDB: Average compute 0.001339 is 1.1% of average load 0.119596 LDB: TIME 3132.71 LOAD: AVG 0.119596 MAX 0.162909 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.516 MB LDB: TIME 3132.71 LOAD: AVG 0.119596 MAX 0.162909 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.535 MB LDB: TIME 3132.71 LOAD: AVG 0.119596 MAX 0.162909 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.535 MB LDB: ============== END OF LOAD BALANCING =============== 3132.71 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3132.72 PRESSURE: 1205000 21.1909 -35.8573 -72.3426 -35.8574 -164.176 -72.9564 -72.342 -72.9558 75.4182 GPRESSURE: 1205000 75.9995 -13.1175 -76.1864 -54.7501 -146.01 -50.2894 -4.74677 -154.322 116.216 PRESSAVG: 1205000 -11.3518 -13.5515 -7.23979 -13.5516 24.8908 19.3528 -7.23982 19.3527 -7.56641 GPRESSAVG: 1205000 -11.1453 -13.5602 -7.59619 -13.5072 24.8392 19.0632 -6.69142 19.4472 -7.68707 TIMING: 1205000 CPU: 3131.11, 0.00258638/step Wall: 3131.11, 0.00258638/step, 6.31868 hours remaining, 204.964844 MB of memory in use. ENERGY: 1205000 594.0240 1765.6022 1682.4158 97.8288 -212370.1446 18231.7903 0.0000 0.0000 34318.4069 -155680.0766 297.6270 -189998.4835 -155577.9979 298.3021 -22.5222 15.4021 561445.2354 1.9909 2.0023 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1205000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1205000 WRITING COORDINATES TO RESTART FILE AT STEP 1205000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1205000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1206000 -30.2183 -86.2143 -18.6018 -86.2158 120.542 8.32315 -18.6006 8.32409 39.1604 GPRESSURE: 1206000 35.1308 -208.585 -24.3586 -2.28496 136.513 85.3001 -88.0915 21.1265 41.2111 PRESSAVG: 1206000 -20.9695 -4.3881 38.1963 -4.38808 15.3684 0.777359 38.1963 0.777328 8.91799 GPRESSAVG: 1206000 -20.9369 -4.25213 38.4738 -4.75704 15.345 1.02393 37.9272 0.259686 8.93667 TIMING: 1206000 CPU: 3133.69, 0.00258733/step Wall: 3133.69, 0.00258733/step, 6.32028 hours remaining, 205.234375 MB of memory in use. ENERGY: 1206000 587.5417 1724.4024 1700.7870 98.8377 -212413.3293 18435.3561 0.0000 0.0000 34413.1251 -155453.2794 298.4485 -189866.4045 -155357.2693 298.3572 43.1615 70.9516 562166.7905 1.1056 1.1149 PRESSURE: 1207000 21.7138 -18.9441 102.179 -18.946 -56.6901 114.756 102.178 114.755 -104.59 GPRESSURE: 1207000 85.1665 25.957 208.586 -60.3984 -27.9818 190.532 80.478 29.9851 -93.6908 PRESSAVG: 1207000 -14.527 -6.94901 2.31997 -6.949 11.0258 -15.2696 2.31999 -15.2695 6.12534 GPRESSAVG: 1207000 -14.0803 -7.13693 2.2084 -6.54015 10.9703 -15.1923 2.59082 -15.2384 6.11738 TIMING: 1207000 CPU: 3136.27, 0.00257547/step Wall: 3136.27, 0.00257547/step, 6.29059 hours remaining, 205.234375 MB of memory in use. ENERGY: 1207000 620.8845 1764.6210 1719.1031 97.8784 -212471.9711 18433.1661 0.0000 0.0000 34687.7867 -155148.5311 300.8305 -189836.3179 -155054.2194 299.0451 -46.5221 -12.1687 562471.1448 0.8747 1.0025 PRESSURE: 1208000 -102.782 108.781 19.4798 108.779 99.6015 -102.878 19.4797 -102.879 -5.51783 GPRESSURE: 1208000 -94.7137 138.069 26.4828 127.706 124.587 -90.5657 75.3542 -159.868 59.4773 PRESSAVG: 1208000 -11.0101 20.5059 2.55782 20.5059 21.708 11.2527 2.55783 11.2527 -2.66343 GPRESSAVG: 1208000 -11.4152 20.6231 2.74117 20.5777 21.9805 11.2071 2.12436 11.3128 -2.596 TIMING: 1208000 CPU: 3138.84, 0.0025684/step Wall: 3138.84, 0.0025684/step, 6.27261 hours remaining, 205.234375 MB of memory in use. ENERGY: 1208000 627.1671 1815.6756 1698.5687 95.7147 -212700.3374 18539.7960 0.0000 0.0000 34453.7026 -155469.7126 298.8004 -189923.4153 -155376.0563 298.9551 -2.8994 29.7834 560799.7411 2.6781 2.6564 LDB: ============= START OF LOAD BALANCING ============== 3142.76 LDB: ============== END OF LOAD BALANCING =============== 3142.76 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3142.76 LDB: ============= START OF LOAD BALANCING ============== 3143.02 LDB: Largest compute 5830 load 0.022512 is 18.8% of average load 0.119683 LDB: Average compute 0.001336 is 1.1% of average load 0.119683 LDB: TIME 3143.02 LOAD: AVG 0.119683 MAX 0.161102 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.574 MB LDB: TIME 3143.02 LOAD: AVG 0.119683 MAX 0.161102 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.652 MB LDB: TIME 3143.02 LOAD: AVG 0.119683 MAX 0.161102 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.652 MB LDB: ============== END OF LOAD BALANCING =============== 3143.02 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3143.03 PRESSURE: 1209000 -108.965 209.086 151.838 209.086 -228.536 113.266 151.838 113.266 70.8861 GPRESSURE: 1209000 -70.5575 230.75 65.0109 190.717 -168.491 132.926 185.755 141.039 69.1012 PRESSAVG: 1209000 13.3117 41.9713 50.8524 41.9712 -3.87254 -16.6332 50.8524 -16.6333 0.50417 GPRESSAVG: 1209000 13.2194 42.5017 51.0383 41.4503 -3.88708 -17.1315 50.9511 -16.2262 0.3869 TIMING: 1209000 CPU: 3141.41, 0.00257701/step Wall: 3141.41, 0.00257701/step, 6.29292 hours remaining, 207.371094 MB of memory in use. ENERGY: 1209000 614.6454 1790.9995 1729.4588 111.8718 -212519.4949 18206.8649 0.0000 0.0000 34652.4138 -155413.2407 300.5237 -190065.6544 -155318.2515 299.0657 -88.8717 -56.6490 561681.4851 3.3145 3.2397 PRESSURE: 1210000 -37.0314 -31.572 148.543 -31.5711 -73.2646 -68.4724 148.543 -68.472 -251.387 GPRESSURE: 1210000 -10.4476 3.35836 81 -55.7242 -31.0348 -72.5216 245.382 -85.8135 -212.893 PRESSAVG: 1210000 -46.4476 5.27683 12.6975 5.27685 -10.0312 -9.76366 12.6975 -9.7637 43.1307 GPRESSAVG: 1210000 -46.4305 5.06296 12.7931 5.46225 -9.78303 -9.09451 12.5785 -10.3314 43.2656 TIMING: 1210000 CPU: 3143.98, 0.00256612/step Wall: 3143.98, 0.00256612/step, 6.26562 hours remaining, 207.476562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1210000 585.6695 1763.1425 1698.7028 96.8057 -212224.0730 18283.5633 0.0000 0.0000 34574.4760 -155221.7129 299.8478 -189796.1890 -155119.1972 299.2070 -120.5611 -84.7917 563466.6645 -4.4494 -4.3160 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1210000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1210000 WRITING COORDINATES TO RESTART FILE AT STEP 1210000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1210000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1211000 -19.0897 75.6484 42.6878 75.6494 10.135 45.7271 42.689 45.7275 -321.431 GPRESSURE: 1211000 -3.14635 110.429 15.5345 75.7216 48.7782 59.4637 127.803 72.2943 -278.875 PRESSAVG: 1211000 5.95289 12.1087 -14.1325 12.1087 -23.1081 -24.6998 -14.1325 -24.6998 5.34236 GPRESSAVG: 1211000 6.13857 12.0377 -14.5838 12.0853 -23.3209 -24.9804 -14.0523 -24.7373 5.4683 TIMING: 1211000 CPU: 3146.63, 0.0026513/step Wall: 3146.63, 0.0026513/step, 6.47285 hours remaining, 207.476562 MB of memory in use. ENERGY: 1211000 603.4236 1798.9876 1699.5228 97.8820 -212300.1260 17967.2954 0.0000 0.0000 34546.5888 -155586.4257 299.6059 -190133.0144 -155486.6967 299.7153 -110.1285 -77.7478 562152.2187 -3.9376 -3.9047 PRESSURE: 1212000 -212.262 -40.5911 46.3244 -40.5908 -91.2753 -82.7509 46.3241 -82.7497 -217.506 GPRESSURE: 1212000 -159.869 -11.6039 69.4163 -40.7524 -67.6659 -75.8872 24.9411 -123.188 -189.89 PRESSAVG: 1212000 -20.6796 -14.3756 -5.15056 -14.3756 10.8578 -25.5634 -5.15057 -25.5635 10.5243 GPRESSAVG: 1212000 -20.7668 -14.1982 -4.93824 -14.7753 10.8341 -25.3951 -5.202 -25.319 10.6848 TIMING: 1212000 CPU: 3149.2, 0.00257043/step Wall: 3149.2, 0.00257043/step, 6.2747 hours remaining, 207.476562 MB of memory in use. ENERGY: 1212000 619.6275 1786.7273 1718.5356 109.9944 -212456.9869 18232.5200 0.0000 0.0000 34703.6746 -155285.9074 300.9683 -189989.5821 -155194.8856 299.2214 -173.6812 -139.1416 563126.2537 0.2342 0.2507 LDB: ============= START OF LOAD BALANCING ============== 3153.13 LDB: ============== END OF LOAD BALANCING =============== 3153.13 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3153.13 LDB: ============= START OF LOAD BALANCING ============== 3153.39 LDB: Largest compute 5830 load 0.024117 is 20.2% of average load 0.119655 LDB: Average compute 0.001339 is 1.1% of average load 0.119655 LDB: TIME 3153.39 LOAD: AVG 0.119655 MAX 0.162743 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.305 MB LDB: TIME 3153.39 LOAD: AVG 0.119655 MAX 0.162743 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.305 MB LDB: TIME 3153.39 LOAD: AVG 0.119655 MAX 0.162743 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.305 MB LDB: ============== END OF LOAD BALANCING =============== 3153.39 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3153.4 PRESSURE: 1213000 471.434 62.8662 -89.6891 62.8653 84.4503 -143.455 -89.6882 -143.455 -145.766 GPRESSURE: 1213000 512.33 98.8968 -101.721 53.1204 136.449 -224.558 -137.689 -78.1007 -132.405 PRESSAVG: 1213000 11.0324 -11.5617 -27.0265 -11.5617 3.45184 -3.87746 -27.0265 -3.87752 -9.94822 GPRESSAVG: 1213000 10.9721 -11.5243 -26.9466 -11.4005 3.36704 -3.75355 -26.932 -4.16049 -9.79828 TIMING: 1213000 CPU: 3151.79, 0.00258541/step Wall: 3151.79, 0.00258541/step, 6.31055 hours remaining, 206.687500 MB of memory in use. ENERGY: 1213000 621.8093 1788.4425 1715.1024 111.8403 -212681.6804 18382.2391 0.0000 0.0000 34652.0587 -155410.1880 300.5206 -190062.2467 -155316.2251 299.7953 136.7059 172.1248 560048.3671 1.5120 1.5136 PRESSURE: 1214000 -105.367 -34.619 -23.4848 -34.6196 317.96 179.342 -23.4855 179.341 -200.6 GPRESSURE: 1214000 2.38601 -68.2838 -131.855 -13.8432 312.327 158.511 -17.0645 129.33 -203.095 PRESSAVG: 1214000 15.2115 3.65926 16.7532 3.65924 0.601946 -18.8347 16.7532 -18.8347 -12.6232 GPRESSAVG: 1214000 15.494 3.5893 16.3819 3.46337 0.416828 -18.8901 16.8467 -18.5785 -12.8309 TIMING: 1214000 CPU: 3154.36, 0.00257014/step Wall: 3154.36, 0.00257014/step, 6.27257 hours remaining, 206.757812 MB of memory in use. ENERGY: 1214000 600.9742 1840.5282 1704.9017 101.5882 -212298.1115 18285.8711 0.0000 0.0000 34495.8133 -155268.4348 299.1656 -189764.2481 -155171.4058 299.4795 3.9976 37.2061 561551.2349 1.0634 1.0267 PRESSURE: 1215000 -160.474 5.41169 -171.595 5.41137 -62.6814 147.461 -171.595 147.461 -108.339 GPRESSURE: 1215000 -90.9366 66.2315 -151.964 -0.00689694 -60.6953 95.6226 -154.694 132.303 -64.0946 PRESSAVG: 1215000 25.1688 -7.19003 -2.7154 -7.19007 -27.2638 23.3074 -2.71538 23.3074 -13.7874 GPRESSAVG: 1215000 24.8884 -7.54504 -2.69213 -6.57215 -27.2462 22.818 -2.77167 23.5113 -13.7144 TIMING: 1215000 CPU: 3156.93, 0.00257713/step Wall: 3156.93, 0.00257713/step, 6.28891 hours remaining, 206.757812 MB of memory in use. ENERGY: 1215000 624.5031 1837.9970 1709.7937 93.6752 -212344.4417 18172.2504 0.0000 0.0000 34419.3537 -155486.8686 298.5025 -189906.2223 -155400.3231 299.4724 -110.4982 -71.9088 561251.0603 -5.2941 -5.3574 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1215000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1215000 WRITING COORDINATES TO RESTART FILE AT STEP 1215000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1215000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1216000 26.2771 -184.611 182.326 -184.611 174.242 -39.6346 182.325 -39.6332 -68.0608 GPRESSURE: 1216000 102.842 -160.874 64.7791 -202.73 139.532 -151.962 168.594 -36.3703 -2.81727 PRESSAVG: 1216000 -2.32811 -10.3001 -11.3986 -10.3002 7.64628 14.5384 -11.3986 14.5383 -1.68925 GPRESSAVG: 1216000 -2.45064 -9.99309 -11.0577 -10.5573 7.54306 14.9425 -11.6278 14.117 -1.51712 TIMING: 1216000 CPU: 3159.56, 0.00262161/step Wall: 3159.56, 0.00262161/step, 6.39672 hours remaining, 206.757812 MB of memory in use. ENERGY: 1216000 607.0923 1792.2594 1719.6310 113.6910 -212421.9278 18342.8039 0.0000 0.0000 34576.1303 -155270.3199 299.8621 -189846.4502 -155176.3786 298.8865 44.1529 79.8521 561323.2523 1.2096 1.1918 LDB: ============= START OF LOAD BALANCING ============== 3163.48 LDB: ============== END OF LOAD BALANCING =============== 3163.48 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3163.49 LDB: ============= START OF LOAD BALANCING ============== 3163.74 LDB: Largest compute 5830 load 0.021696 is 18.1% of average load 0.119609 LDB: Average compute 0.001339 is 1.1% of average load 0.119609 LDB: TIME 3163.75 LOAD: AVG 0.119609 MAX 0.163939 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.23 MB LDB: TIME 3163.75 LOAD: AVG 0.119609 MAX 0.163939 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.23 MB LDB: TIME 3163.75 LOAD: AVG 0.119609 MAX 0.163939 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.23 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3163.75 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3163.75 PRESSURE: 1217000 -138.63 -16.4791 71.4411 -16.4795 -223.395 7.84077 71.4422 7.84132 -199.13 GPRESSURE: 1217000 -57.0086 -22.5061 21.7722 38.9807 -162.658 -6.49542 25.3523 -94.8962 -241.115 PRESSAVG: 1217000 -35.4282 -16.3625 -33.9341 -16.3625 32.1637 -17.9937 -33.9342 -17.9937 10.7332 GPRESSAVG: 1217000 -35.3173 -16.2933 -33.6611 -16.4105 32.15 -17.7416 -34.1081 -18.341 10.6803 TIMING: 1217000 CPU: 3162.15, 0.00258925/step Wall: 3162.15, 0.00258925/step, 6.31704 hours remaining, 204.570312 MB of memory in use. ENERGY: 1217000 616.5475 1825.6396 1728.6176 101.0179 -212423.5506 18055.6734 0.0000 0.0000 34597.0115 -155499.0430 300.0432 -190096.0545 -155401.7002 300.2431 -187.0520 -153.5938 560525.0077 2.4895 2.5044 PRESSURE: 1218000 -224.361 -122.593 -23.4792 -122.593 -63.7701 -21.1332 -23.4799 -21.1327 19.8906 GPRESSURE: 1218000 -96.8244 -121.335 25.687 -164.475 -39.1732 -66.5222 -119.164 -36.6144 -33.9497 PRESSAVG: 1218000 22.9332 -15.2808 -19.2397 -15.2808 6.60621 -22.1883 -19.2397 -22.1883 -25.642 GPRESSAVG: 1218000 23.0706 -14.9163 -19.7279 -15.5026 6.45877 -22.2553 -19.1529 -22.1732 -25.6031 TIMING: 1218000 CPU: 3164.72, 0.00257391/step Wall: 3164.72, 0.00257391/step, 6.27892 hours remaining, 204.976562 MB of memory in use. ENERGY: 1218000 594.9295 1809.5869 1721.2042 95.6235 -212162.8674 18100.0365 0.0000 0.0000 34520.3862 -155321.1006 299.3787 -189841.4868 -155233.6414 299.2332 -89.4136 -56.6491 563522.6142 1.2991 1.3088 PRESSURE: 1219000 -1.61446 168.941 -12.2509 168.94 -188.989 -72.5404 -12.2507 -72.5397 131.919 GPRESSURE: 1219000 -5.00325 113.855 19.8878 165.744 -105.769 -71.2424 40.7488 -68.4891 152.164 PRESSAVG: 1219000 0.18741 11.9693 1.64025 11.9693 0.131642 5.23851 1.64022 5.23854 9.14164 GPRESSAVG: 1219000 0.0478966 11.3873 1.55816 12.3927 0.434546 4.62029 1.78528 5.31112 9.09865 TIMING: 1219000 CPU: 3167.29, 0.00257243/step Wall: 3167.29, 0.00257243/step, 6.27459 hours remaining, 204.976562 MB of memory in use. ENERGY: 1219000 627.4193 1782.3556 1736.0882 107.8582 -212102.4898 18011.1846 0.0000 0.0000 34588.6297 -155248.9543 299.9705 -189837.5839 -155155.3565 299.7849 -19.5616 13.7972 560964.5525 3.1536 3.1937 PRESSURE: 1220000 -13.8839 1.54192 90.6631 1.54165 -122.788 54.0909 90.6631 54.0914 -38.0309 GPRESSURE: 1220000 51.344 36.2904 137.807 -49.7123 -81.1366 -15.0472 61.4479 30.4971 -42.0193 PRESSAVG: 1220000 -14.6746 19.2904 -5.36043 19.2904 -32.9581 8.4956 -5.36052 8.49562 43.9806 GPRESSAVG: 1220000 -14.9275 19.5481 -5.52787 18.9867 -32.8343 8.41832 -5.43229 8.56581 44.0197 TIMING: 1220000 CPU: 3169.86, 0.00257253/step Wall: 3169.86, 0.00257253/step, 6.27411 hours remaining, 204.976562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1220000 603.6943 1884.2361 1716.8252 103.0130 -211840.4988 18027.4325 0.0000 0.0000 34432.1394 -155073.1584 298.6134 -189505.2978 -154979.8205 300.3063 -58.2343 -23.9373 562133.1631 -1.2174 -1.2474 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1220000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1220000 WRITING COORDINATES TO RESTART FILE AT STEP 1220000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1220000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 3173.8 LDB: ============== END OF LOAD BALANCING =============== 3173.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3173.81 LDB: ============= START OF LOAD BALANCING ============== 3174.06 LDB: Largest compute 5830 load 0.023065 is 19.3% of average load 0.119647 LDB: Average compute 0.001339 is 1.1% of average load 0.119647 LDB: TIME 3174.07 LOAD: AVG 0.119647 MAX 0.162808 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.469 MB LDB: TIME 3174.07 LOAD: AVG 0.119647 MAX 0.162808 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.566 MB LDB: TIME 3174.07 LOAD: AVG 0.119647 MAX 0.162808 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.566 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3174.07 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3174.07 PRESSURE: 1221000 42.6715 -44.6229 -16.0975 -44.6225 5.30141 246.894 -16.0977 246.894 -55.5993 GPRESSURE: 1221000 27.0894 -73.2231 41.0726 6.88272 26.4565 201.423 12.4774 204.479 30.0415 PRESSAVG: 1221000 -24.677 -37.6638 10.6561 -37.6638 9.50414 -9.18487 10.6561 -9.18486 24.3201 GPRESSAVG: 1221000 -24.5681 -37.5267 11.1411 -38.1241 9.58055 -8.8156 10.1865 -9.24807 24.064 TIMING: 1221000 CPU: 3172.46, 0.00259559/step Wall: 3172.46, 0.00259559/step, 6.32963 hours remaining, 206.710938 MB of memory in use. ENERGY: 1221000 629.0414 1820.5045 1700.4595 102.8081 -212319.4386 18333.0318 0.0000 0.0000 34526.0047 -155207.5886 299.4274 -189733.5932 -155101.9042 299.8571 -2.5421 27.8625 562979.8625 3.0491 3.0255 PRESSURE: 1222000 8.90569 65.6715 21.1333 65.6714 360.546 65.257 21.1343 65.2575 -301.154 GPRESSURE: 1222000 18.6804 52.0692 96.3416 116.93 358.114 178.326 15.5356 26.3589 -214.697 PRESSAVG: 1222000 29.6638 -23.1361 2.8577 -23.1361 -16.0805 16.7603 2.85768 16.7603 -8.07671 GPRESSAVG: 1222000 29.511 -23.1241 2.70756 -23.0659 -16.021 17.136 3.04894 16.6357 -8.09278 TIMING: 1222000 CPU: 3175.03, 0.00257446/step Wall: 3175.03, 0.00257446/step, 6.27739 hours remaining, 206.710938 MB of memory in use. ENERGY: 1222000 602.9313 1818.4505 1730.8686 113.5196 -212551.8362 18307.4399 0.0000 0.0000 34571.7128 -155406.9135 299.8238 -189978.6263 -155315.5565 298.9352 22.7657 54.0324 561973.1682 1.8355 1.7991 PRESSURE: 1223000 241.743 121.677 -0.0968198 121.677 221.579 -7.807 -0.0966355 -7.80661 206.269 GPRESSURE: 1223000 280.292 -38.5322 -57.2014 198.562 280.587 26.7151 -24.1919 21.6494 225.371 PRESSAVG: 1223000 18.4415 15.2989 -4.44733 15.2989 -2.44354 19.7648 -4.4473 19.7648 -1.54262 GPRESSAVG: 1223000 18.2141 15.2372 -4.65521 15.1809 -2.38266 19.4377 -4.78893 19.3847 -1.46101 TIMING: 1223000 CPU: 3177.6, 0.00256741/step Wall: 3177.6, 0.00256741/step, 6.25949 hours remaining, 206.710938 MB of memory in use. ENERGY: 1223000 627.5579 1820.2110 1701.6803 103.2019 -212981.4003 18816.6001 0.0000 0.0000 34534.6965 -155377.4526 299.5028 -189912.1490 -155288.4706 298.8423 223.1971 262.0831 561975.8974 4.8185 4.7901 PRESSURE: 1224000 -29.4125 121.796 -27.2963 121.795 64.6252 25.9147 -27.2963 25.9166 185.788 GPRESSURE: 1224000 -8.26656 123.721 -17.2828 58.8766 114.245 6.18876 13.2966 104.062 221.838 PRESSAVG: 1224000 -9.40867 -14.406 14.9215 -14.406 38.2341 -5.33687 14.9215 -5.33692 2.76695 GPRESSAVG: 1224000 -9.09926 -14.4917 15.0526 -14.4738 38.1004 -5.74452 15.3622 -5.04859 2.69976 TIMING: 1224000 CPU: 3180.16, 0.00256121/step Wall: 3180.16, 0.00256121/step, 6.24365 hours remaining, 206.710938 MB of memory in use. ENERGY: 1224000 613.0617 1770.8073 1744.4428 100.5929 -212488.6437 18341.2553 0.0000 0.0000 34479.8484 -155438.6354 299.0271 -189918.4837 -155345.7609 299.0189 73.6668 109.2718 559094.0478 10.5308 10.5670 LDB: ============= START OF LOAD BALANCING ============== 3184.09 LDB: ============== END OF LOAD BALANCING =============== 3184.09 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3184.09 LDB: ============= START OF LOAD BALANCING ============== 3184.35 LDB: Largest compute 5830 load 0.022234 is 18.6% of average load 0.119581 LDB: Average compute 0.001335 is 1.1% of average load 0.119581 LDB: TIME 3184.35 LOAD: AVG 0.119581 MAX 0.161876 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.66 MB LDB: TIME 3184.35 LOAD: AVG 0.119581 MAX 0.161876 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.863 MB LDB: TIME 3184.35 LOAD: AVG 0.119581 MAX 0.161876 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.863 MB LDB: ============== END OF LOAD BALANCING =============== 3184.35 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3184.36 PRESSURE: 1225000 -6.0172 15.2301 15.5457 15.2311 -201.793 -37.6761 15.5441 -37.6768 -301.109 GPRESSURE: 1225000 29.9731 -82.9272 34.9709 113.568 -147.429 -72.402 5.50392 -21.0345 -289.829 PRESSAVG: 1225000 -5.81864 5.9649 10.4666 5.96488 3.07622 8.62277 10.4666 8.62281 17.8989 GPRESSAVG: 1225000 -5.84109 5.7632 10.7429 6.52013 3.23507 8.90985 10.2903 8.59187 17.8108 TIMING: 1225000 CPU: 3182.75, 0.00258602/step Wall: 3182.75, 0.00258602/step, 6.30342 hours remaining, 207.046875 MB of memory in use. ENERGY: 1225000 601.5979 1756.2360 1746.1839 105.1319 -211820.6377 17967.2567 0.0000 0.0000 34458.9235 -155185.3078 298.8457 -189644.2313 -155090.5771 299.3246 -169.6397 -135.7617 562129.1307 5.0522 5.0683 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1225000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1225000 WRITING COORDINATES TO RESTART FILE AT STEP 1225000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1225000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1226000 327.089 -67.3217 -46.8218 -67.321 48.6562 -36.7964 -46.8211 -36.796 -79.2439 GPRESSURE: 1226000 312.034 -17.9758 -134.435 -172.77 141.868 -48.3721 6.4565 -33.4796 -66.7512 PRESSAVG: 1226000 61.4727 -4.54641 2.56971 -4.54641 -39.42 -6.686 2.56972 -6.68596 -21.6948 GPRESSAVG: 1226000 61.4042 -4.41247 2.43539 -4.61223 -39.6074 -7.1963 2.50283 -5.89991 -21.3573 TIMING: 1226000 CPU: 3185.38, 0.00262618/step Wall: 3185.38, 0.00262618/step, 6.40058 hours remaining, 207.414062 MB of memory in use. ENERGY: 1226000 592.5849 1787.8065 1710.8753 104.8496 -212635.6772 18602.1540 0.0000 0.0000 34497.3178 -155340.0891 299.1786 -189837.4069 -155251.1936 299.4634 98.8339 129.0501 562181.0092 0.1193 0.1465 PRESSURE: 1227000 190.228 -146.725 25.2799 -146.725 -80.1974 9.59882 25.28 9.5992 -34.0418 GPRESSURE: 1227000 159.238 -171.426 39.0608 -198.557 -56.3072 41.2827 112.589 -37.8912 64.8989 PRESSAVG: 1227000 29.5918 -10.4042 3.31444 -10.4041 -8.077 0.165348 3.31441 0.165351 -28.0719 GPRESSAVG: 1227000 29.584 -10.0625 3.10123 -10.3655 -7.99866 0.540103 3.69516 -0.856827 -28.1705 TIMING: 1227000 CPU: 3187.95, 0.00257616/step Wall: 3187.95, 0.00257616/step, 6.27795 hours remaining, 207.480469 MB of memory in use. ENERGY: 1227000 612.6466 1769.1600 1726.6715 96.7355 -212823.6326 18510.2642 0.0000 0.0000 34609.6139 -155498.5408 300.1525 -190108.1547 -155397.0627 299.2317 25.3297 55.9432 562670.0140 -2.1857 -2.1950 PRESSURE: 1228000 56.74 -1.86286 -1.86115 -1.86354 -130.836 108.855 -1.86117 108.856 -194.931 GPRESSURE: 1228000 92.5783 71.1948 -63.2578 50.341 -116.975 -9.94517 30.1703 142.746 -156.672 PRESSAVG: 1228000 -12.939 -28.6939 -13.8219 -28.6939 -5.45205 -12.2032 -13.8219 -12.2032 17.0316 GPRESSAVG: 1228000 -12.9529 -28.8982 -13.7976 -28.7939 -5.50194 -12.592 -14.3772 -11.3296 16.9868 TIMING: 1228000 CPU: 3190.52, 0.00257004/step Wall: 3190.52, 0.00257004/step, 6.26233 hours remaining, 207.480469 MB of memory in use. ENERGY: 1228000 585.3586 1768.8142 1720.7218 87.5384 -212173.7325 18008.3051 0.0000 0.0000 34512.5457 -155490.4487 299.3107 -190002.9943 -155391.6723 299.2268 -89.6758 -60.3560 561410.4684 -0.4531 -0.4894 LDB: ============= START OF LOAD BALANCING ============== 3194.45 LDB: ============== END OF LOAD BALANCING =============== 3194.45 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3194.45 LDB: ============= START OF LOAD BALANCING ============== 3194.7 LDB: Largest compute 5830 load 0.022261 is 18.6% of average load 0.119651 LDB: Average compute 0.001328 is 1.1% of average load 0.119651 LDB: TIME 3194.71 LOAD: AVG 0.119651 MAX 0.161731 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.328 MB LDB: TIME 3194.71 LOAD: AVG 0.119651 MAX 0.161731 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.531 MB LDB: TIME 3194.71 LOAD: AVG 0.119651 MAX 0.161731 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.531 MB LDB: ============== END OF LOAD BALANCING =============== 3194.71 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3194.71 PRESSURE: 1229000 -40.8892 -151.179 44.0228 -151.179 -125.932 48.4882 44.0247 48.4894 -78.333 GPRESSURE: 1229000 2.15969 -178.193 70.2901 -158.341 -78.6045 93.6611 -17.7423 34.473 -62.8082 PRESSAVG: 1229000 -33.8365 18.6341 -13.3881 18.6341 37.4316 -6.12365 -13.388 -6.12369 5.70818 GPRESSAVG: 1229000 -33.6053 18.8991 -13.2478 18.5222 37.2238 -6.00678 -13.1263 -6.29423 5.83685 TIMING: 1229000 CPU: 3193.1, 0.00258064/step Wall: 3193.1, 0.00258064/step, 6.28744 hours remaining, 205.945312 MB of memory in use. ENERGY: 1229000 617.4177 1749.5485 1711.5149 95.4475 -211967.4459 18062.1715 0.0000 0.0000 34550.0632 -155181.2827 299.6361 -189731.3459 -155088.4067 299.0899 -81.7181 -46.4177 561725.9809 3.1011 3.1518 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1230000 WRITING COORDINATES TO RESTART FILE AT STEP 1230000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1230000 -32.8781 103.705 -129.225 103.706 -208.338 104.427 -129.224 104.427 -243.326 GPRESSURE: 1230000 -30.0339 86.5606 -196.823 35.6909 -164.299 128.907 19.0269 97.0817 -181.945 PRESSAVG: 1230000 29.0713 -1.72053 13.6007 -1.72052 -59.3482 -8.81233 13.6007 -8.81231 11.8886 GPRESSAVG: 1230000 28.973 -2.18502 13.5043 -1.58804 -59.1297 -8.73757 13.6761 -8.7164 11.6716 TIMING: 1230000 CPU: 3195.72, 0.00261694/step Wall: 3195.72, 0.00261694/step, 6.37516 hours remaining, 206.425781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1230000 587.7958 1756.1099 1764.0755 97.1716 -212078.4391 18051.5687 0.0000 0.0000 34365.4981 -155456.2195 298.0354 -189821.7176 -155353.2793 299.4446 -161.5138 -125.4257 563388.2639 -6.1294 -6.1617 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1230000 WRITING VELOCITIES TO RESTART FILE AT STEP 1230000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1231000 70.6464 -102.204 81.4932 -102.204 -143.358 -87.1147 81.4919 -87.1157 -182.776 GPRESSURE: 1231000 53.0947 -109.899 69.8941 -82.7842 -101.513 -39.2915 43.668 -108.279 -113.981 PRESSAVG: 1231000 23.9889 6.69958 22.5107 6.69957 -4.88338 -13.5613 22.5107 -13.5614 -7.4728 GPRESSAVG: 1231000 23.6923 7.02579 22.3275 6.55606 -4.6947 -13.395 22.1747 -13.7914 -7.28704 TIMING: 1231000 CPU: 3198.29, 0.00257099/step Wall: 3198.29, 0.00257099/step, 6.2625 hours remaining, 206.425781 MB of memory in use. ENERGY: 1231000 647.0029 1737.3700 1703.8931 95.7013 -212032.0357 18064.0542 0.0000 0.0000 34429.3239 -155354.6903 298.5890 -189784.0142 -155255.6517 298.3521 -85.1626 -54.1330 561450.2042 3.8776 3.9035 PRESSURE: 1232000 76.5056 17.9919 -14.0646 17.9909 104.122 -109.233 -14.0654 -109.233 -11.8461 GPRESSURE: 1232000 94.5023 -7.26714 0.764973 50.6633 163.777 -84.6192 11.8124 -83.7054 10.0754 PRESSAVG: 1232000 10.6318 22.896 -5.44609 22.8961 -6.92302 -4.42814 -5.44613 -4.42813 -7.29235 GPRESSAVG: 1232000 10.7926 23.6593 -5.61658 22.485 -7.04748 -4.52347 -4.8608 -4.55732 -7.54406 TIMING: 1232000 CPU: 3200.85, 0.00256349/step Wall: 3200.85, 0.00256349/step, 6.24352 hours remaining, 206.425781 MB of memory in use. ENERGY: 1232000 595.4849 1778.9049 1706.9106 101.4143 -212313.6493 18060.5700 0.0000 0.0000 34371.8776 -155698.4871 298.0907 -190070.3647 -155604.5573 298.5544 56.2604 89.4517 558589.3182 -1.1945 -1.2663 LDB: ============= START OF LOAD BALANCING ============== 3204.78 LDB: ============== END OF LOAD BALANCING =============== 3204.78 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3204.78 LDB: ============= START OF LOAD BALANCING ============== 3205.03 LDB: Largest compute 5830 load 0.022987 is 19.2% of average load 0.119629 LDB: Average compute 0.001332 is 1.1% of average load 0.119629 LDB: TIME 3205.04 LOAD: AVG 0.119629 MAX 0.16243 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.129 MB LDB: TIME 3205.04 LOAD: AVG 0.119629 MAX 0.16243 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.129 MB LDB: TIME 3205.04 LOAD: AVG 0.119629 MAX 0.16243 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.129 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3205.04 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 3205.04 Info: useSync: 0 useProxySync: 0 PRESSURE: 1233000 -91.6226 -20.2186 13.4102 -20.2176 -47.3611 -31.1684 13.4099 -31.1679 108.553 GPRESSURE: 1233000 -27.9943 7.9239 -26.5723 -21.8083 10.9068 -15.7555 81.7014 -15.68 92.602 PRESSAVG: 1233000 -14.7536 1.09599 10.2564 1.09595 16.1198 3.57166 10.2564 3.57168 25.7881 GPRESSAVG: 1233000 -15.014 0.433999 10.229 1.43213 15.9013 3.63875 10.0038 3.39398 26.0044 TIMING: 1233000 CPU: 3203.43, 0.00257289/step Wall: 3203.43, 0.00257289/step, 6.26571 hours remaining, 207.097656 MB of memory in use. ENERGY: 1233000 631.4356 1725.5487 1714.4690 106.1293 -212601.3250 18365.1179 0.0000 0.0000 34634.7840 -155423.8405 300.3708 -190058.6245 -155326.9275 298.4322 -10.1437 25.1715 561471.1050 9.0514 8.9639 PRESSURE: 1234000 -143.129 -108.442 76.2766 -108.442 -296.096 -15.9947 76.2757 -15.9954 -19.1077 GPRESSURE: 1234000 -65.7552 -60.8836 96.1041 -115.452 -262.65 24.4952 11.3592 -63.7408 -29.3594 PRESSAVG: 1234000 -31.3309 0.174859 -4.25697 0.174901 2.7264 -24.1417 -4.257 -24.1417 23.6017 GPRESSAVG: 1234000 -31.5287 0.342443 -4.25499 0.429673 2.93924 -24.2872 -3.8833 -23.7046 23.4753 TIMING: 1234000 CPU: 3205.99, 0.00256519/step Wall: 3205.99, 0.00256519/step, 6.24624 hours remaining, 207.097656 MB of memory in use. ENERGY: 1234000 603.5203 1795.4638 1730.1834 109.5166 -211983.4424 17988.6087 0.0000 0.0000 34620.9958 -155135.1537 300.2512 -189756.1495 -155042.9902 299.5205 -152.7776 -119.2550 562020.3859 -1.6676 -1.7047 PRESSURE: 1235000 200.843 81.9061 -14.0698 81.905 167.697 -74.4504 -14.0705 -74.452 94.0774 GPRESSURE: 1235000 186.939 73.8769 -36.4805 18.7088 256.05 -31.5618 -44.0666 -73.9666 107.78 PRESSAVG: 1235000 -5.10108 21.4475 3.62103 21.4475 29.1887 -29.1075 3.62104 -29.1075 -31.7029 GPRESSAVG: 1235000 -5.60054 21.0954 3.53273 21.648 29.0149 -29.2328 3.08502 -29.5465 -31.6514 TIMING: 1235000 CPU: 3208.57, 0.00257679/step Wall: 3208.57, 0.00257679/step, 6.27377 hours remaining, 207.097656 MB of memory in use. ENERGY: 1235000 577.5166 1783.0324 1724.1372 104.9133 -212646.3338 18608.2114 0.0000 0.0000 34353.7525 -155494.7704 297.9336 -189848.5228 -155411.2422 299.3006 154.2058 183.5895 561276.6536 -2.5384 -2.7457 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1235000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1235000 WRITING COORDINATES TO RESTART FILE AT STEP 1235000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1235000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1236000 -365.79 34.0822 -105.918 34.0815 -374.949 -103.335 -105.918 -103.335 -2.68952 GPRESSURE: 1236000 -295.398 18.2112 -129.185 2.38361 -362.849 -116.909 -149.057 -89.3309 22.8146 PRESSAVG: 1236000 12.4493 -15.2709 5.62631 -15.271 -40.928 -0.0235135 5.62631 -0.0234307 38.4139 GPRESSAVG: 1236000 12.654 -15.0705 5.51004 -15.4716 -41.2197 0.34583 6.20594 0.335086 38.7527 TIMING: 1236000 CPU: 3211.17, 0.00260312/step Wall: 3211.17, 0.00260312/step, 6.33716 hours remaining, 207.222656 MB of memory in use. ENERGY: 1236000 585.9576 1745.0816 1730.2543 101.6672 -211997.1157 17967.0505 0.0000 0.0000 34397.0458 -155470.0586 298.3090 -189867.1044 -155373.9812 299.0872 -247.8094 -211.8110 562521.6008 3.3117 3.3957 LDB: ============= START OF LOAD BALANCING ============== 3215.09 LDB: ============== END OF LOAD BALANCING =============== 3215.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3215.1 LDB: ============= START OF LOAD BALANCING ============== 3215.35 LDB: Largest compute 5830 load 0.022288 is 18.6% of average load 0.119590 LDB: Average compute 0.001338 is 1.1% of average load 0.119590 LDB: TIME 3215.36 LOAD: AVG 0.11959 MAX 0.16215 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.895 MB LDB: TIME 3215.36 LOAD: AVG 0.11959 MAX 0.16215 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.895 MB LDB: TIME 3215.36 LOAD: AVG 0.11959 MAX 0.16215 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.895 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3215.36 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3215.36 PRESSURE: 1237000 -90.7069 -213.958 -61.8571 -213.957 36.0471 1.47205 -61.8572 1.47276 173.125 GPRESSURE: 1237000 -74.4963 -256.956 -57.7591 -239.503 137.094 -50.4976 -177.523 21.9961 151.198 PRESSAVG: 1237000 -34.1593 -29.4144 31.528 -29.4143 23.421 0.197237 31.528 0.19719 16.0294 GPRESSAVG: 1237000 -33.9176 -29.5952 31.4891 -29.7693 23.4895 0.31405 31.431 0.0353352 15.5913 TIMING: 1237000 CPU: 3213.75, 0.00257862/step Wall: 3213.75, 0.00257862/step, 6.27679 hours remaining, 206.207031 MB of memory in use. ENERGY: 1237000 602.0145 1736.5624 1727.7217 104.6142 -212275.1406 18368.3054 0.0000 0.0000 34696.1265 -155039.7959 300.9028 -189735.9224 -154940.9734 299.2632 39.4885 71.2652 560651.7933 1.7637 1.7211 PRESSURE: 1238000 -93.1739 1.83749 111.909 1.83823 122.72 18.5096 111.908 18.5098 12.8181 GPRESSURE: 1238000 -81.7708 25.4871 73.279 -45.6421 160.028 -9.14717 112.873 -1.62239 57.5689 PRESSAVG: 1238000 19.5255 7.67782 9.96111 7.67779 -32.1962 -5.48495 9.96109 -5.48491 9.20517 GPRESSAVG: 1238000 19.4295 7.36661 10.1554 8.1381 -32.3184 -5.51709 9.51159 -5.57223 9.51745 TIMING: 1238000 CPU: 3216.32, 0.00257193/step Wall: 3216.32, 0.00257193/step, 6.2598 hours remaining, 206.410156 MB of memory in use. ENERGY: 1238000 584.2564 1818.9199 1711.4525 104.8002 -212527.5826 18386.7625 0.0000 0.0000 34536.6647 -155384.7264 299.5199 -189921.3911 -155287.8632 299.5241 14.1214 45.2753 562279.9218 -1.1552 -1.1238 PRESSURE: 1239000 -3.39591 -142.732 -45.0628 -142.732 29.0531 9.3959 -45.0639 9.39668 82.9829 GPRESSURE: 1239000 45.7305 -174.167 -46.0817 -160.93 47.142 25.2239 34.8448 3.15163 108.121 PRESSAVG: 1239000 -44.9056 5.80484 4.63309 5.80481 40.2598 -6.07135 4.63309 -6.07138 -6.46457 GPRESSAVG: 1239000 -44.9358 6.09018 4.22556 5.65791 40.3722 -6.36108 5.09824 -6.01376 -6.45833 TIMING: 1239000 CPU: 3218.9, 0.00257414/step Wall: 3218.9, 0.00257414/step, 6.26445 hours remaining, 206.410156 MB of memory in use. ENERGY: 1239000 576.8433 1787.4839 1718.6272 106.2248 -212283.6787 18097.2118 0.0000 0.0000 34650.4815 -155346.8061 300.5069 -189997.2876 -155249.6170 299.3994 36.2134 66.9978 560562.3120 -3.7035 -3.6740 PRESSURE: 1240000 27.5953 -106.784 -57.6861 -106.784 328.903 -26.5862 -57.6857 -26.5868 100.593 GPRESSURE: 1240000 77.599 -56.5574 -60.7861 -159.765 370.407 -22.552 -59.2748 -47.8908 104.705 PRESSAVG: 1240000 29.411 -12.7345 37.2367 -12.7345 7.05797 -29.6663 37.2367 -29.6663 -38.0425 GPRESSAVG: 1240000 29.6065 -13.2618 37.6078 -12.7456 6.66919 -30.3714 36.9291 -29.0154 -37.9454 TIMING: 1240000 CPU: 3221.47, 0.00257275/step Wall: 3221.47, 0.00257275/step, 6.26036 hours remaining, 206.410156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1240000 612.6187 1796.8329 1761.5410 121.3300 -212940.9937 18618.6142 0.0000 0.0000 34677.8183 -155352.2386 300.7440 -190030.0569 -155260.2907 299.6679 152.3638 184.2373 560487.3035 -0.5245 -0.5566 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1240000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1240000 WRITING COORDINATES TO RESTART FILE AT STEP 1240000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1240000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 3225.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 3225.5 LDB: =============== DONE WITH MIGRATION ================ 3225.5 LDB: ============= START OF LOAD BALANCING ============== 3225.76 LDB: Largest compute 5830 load 0.021613 is 18.1% of average load 0.119581 LDB: Average compute 0.001335 is 1.1% of average load 0.119581 LDB: TIME 3225.77 LOAD: AVG 0.119581 MAX 0.161295 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.496 MB LDB: TIME 3225.77 LOAD: AVG 0.119581 MAX 0.161295 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.496 MB LDB: TIME 3225.77 LOAD: AVG 0.119581 MAX 0.161295 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.496 MB LDB: ============== END OF LOAD BALANCING =============== 3225.77 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3225.77 PRESSURE: 1241000 -117.478 -0.45901 65.4373 -0.458664 -246.085 50.8927 65.4373 50.8905 -198.844 GPRESSURE: 1241000 -84.6268 12.7848 96.3796 -85.06 -219.873 84.305 104.014 63.9519 -158.815 PRESSAVG: 1241000 25.5361 20.3824 10.7825 20.3824 -21.6322 -8.8788 10.7825 -8.87884 -2.95519 GPRESSAVG: 1241000 25.2768 20.5542 10.3237 20.3115 -21.4822 -7.94044 11.1679 -9.59311 -2.83618 TIMING: 1241000 CPU: 3224.16, 0.00269138/step Wall: 3224.16, 0.00269138/step, 6.54827 hours remaining, 206.136719 MB of memory in use. ENERGY: 1241000 597.8067 1734.6915 1705.6197 99.1114 -212021.4952 18134.9722 0.0000 0.0000 34702.0364 -155047.2572 300.9541 -189749.2936 -154950.5476 300.1202 -187.4689 -154.4382 563849.9448 0.3163 0.3195 PRESSURE: 1242000 -80.8226 -26.7429 12.2847 -26.743 18.7799 -60.2322 12.2842 -60.2333 149.606 GPRESSURE: 1242000 -35.3248 10.4364 -27.1824 -57.0744 98.393 -143.114 -21.0768 28.0072 122.594 PRESSAVG: 1242000 6.9212 -12.4643 -2.92684 -12.4643 30.0425 17.0291 -2.92683 17.0291 -33.8434 GPRESSAVG: 1242000 6.99766 -12.4787 -2.18503 -12.33 29.8507 17.0413 -3.46972 17.2219 -33.9288 TIMING: 1242000 CPU: 3226.73, 0.00257192/step Wall: 3226.73, 0.00257192/step, 6.2569 hours remaining, 206.136719 MB of memory in use. ENERGY: 1242000 591.2275 1807.3352 1728.1711 101.7474 -212044.5293 18140.6280 0.0000 0.0000 34277.7757 -155397.6445 297.2746 -189675.4202 -155301.5318 299.4216 29.1879 61.8874 562973.1072 1.0401 0.9732 PRESSURE: 1243000 -175.964 25.2126 -195.337 25.2118 -382.336 -54.8619 -195.335 -54.8619 75.598 GPRESSURE: 1243000 -131.602 2.62551 -96.8949 54.3903 -319.058 -47.3406 -197.33 -70.2361 63.0388 PRESSAVG: 1243000 33.218 -2.3498 19.1953 -2.34985 -14.1722 -14.8734 19.1953 -14.8734 -23.1963 GPRESSAVG: 1243000 33.0738 -2.5163 18.8713 -2.46651 -14.2287 -15.2479 19.2738 -14.7955 -23.1734 TIMING: 1243000 CPU: 3229.31, 0.00257605/step Wall: 3229.31, 0.00257605/step, 6.26624 hours remaining, 206.136719 MB of memory in use. ENERGY: 1243000 603.3943 1808.1482 1718.8774 97.6293 -212233.6870 18166.9910 0.0000 0.0000 34459.4358 -155379.2110 298.8501 -189838.6468 -155281.8488 299.1486 -160.9004 -129.2072 562586.0895 -1.3835 -1.4427 PRESSURE: 1244000 17.8987 -13.9866 114.212 -13.9851 444.975 155.534 114.212 155.535 -30.5042 GPRESSURE: 1244000 112.14 9.2724 36.1456 9.45855 423.28 60.4214 124.07 145.439 -21.138 PRESSAVG: 1244000 -16.7277 -15.1486 -5.25778 -15.1485 18.5873 -4.49129 -5.25782 -4.49128 -10.0757 GPRESSAVG: 1244000 -16.5431 -15.1125 -5.32063 -15.398 18.6716 -4.63681 -5.20111 -4.75499 -10.4107 TIMING: 1244000 CPU: 3231.88, 0.00257495/step Wall: 3231.88, 0.00257495/step, 6.26285 hours remaining, 206.136719 MB of memory in use. ENERGY: 1244000 582.6044 1809.3731 1726.6639 99.5963 -212620.0200 18459.9820 0.0000 0.0000 34256.1376 -155685.6628 297.0870 -189941.8004 -155591.3054 299.0333 144.1230 171.4274 562038.6611 -2.7387 -2.7608 LDB: ============= START OF LOAD BALANCING ============== 3235.81 LDB: ============== END OF LOAD BALANCING =============== 3235.81 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3235.81 LDB: ============= START OF LOAD BALANCING ============== 3236.07 LDB: Largest compute 5830 load 0.020940 is 17.5% of average load 0.119694 LDB: Average compute 0.001337 is 1.1% of average load 0.119694 LDB: TIME 3236.07 LOAD: AVG 0.119694 MAX 0.161047 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.285 MB LDB: TIME 3236.07 LOAD: AVG 0.119694 MAX 0.161047 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.418 MB LDB: TIME 3236.07 LOAD: AVG 0.119694 MAX 0.161047 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.418 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3236.08 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3236.08 PRESSURE: 1245000 34.9772 60.644 31.6069 60.644 198.195 -114.086 31.6069 -114.086 141.043 GPRESSURE: 1245000 72.988 75.0242 -6.62085 2.17664 274.548 -152.538 102.683 -43.0648 132.86 PRESSAVG: 1245000 4.57212 -4.50087 24.8661 -4.50089 -3.79904 11.602 24.8662 11.602 -9.57918 GPRESSAVG: 1245000 4.89432 -4.41345 24.9473 -4.43411 -3.70303 11.4581 24.9084 11.9182 -9.81732 TIMING: 1245000 CPU: 3234.47, 0.00258917/step Wall: 3234.47, 0.00258917/step, 6.29673 hours remaining, 206.035156 MB of memory in use. ENERGY: 1245000 602.8066 1809.8551 1767.2797 107.5138 -213144.9413 18655.5421 0.0000 0.0000 34712.8501 -155489.0939 301.0478 -190201.9440 -155394.9802 299.1554 124.7383 160.1321 561509.2672 -2.9354 -2.8753 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1245000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1245000 WRITING COORDINATES TO RESTART FILE AT STEP 1245000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1245000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1246000 -75.9854 -138.23 130.047 -138.23 4.82305 -39.1764 130.048 -39.1759 473.166 GPRESSURE: 1246000 -25.3837 -122.243 132.673 -69.9511 78.3708 14.8484 132.49 -71.3854 458.13 PRESSAVG: 1246000 -22.0188 15.7939 -19.1253 15.7939 -4.57818 -1.24023 -19.1253 -1.24019 20.9898 GPRESSAVG: 1246000 -22.1887 15.5352 -18.9352 15.6996 -4.49019 -1.13653 -19.4247 -1.31362 21.3811 TIMING: 1246000 CPU: 3237.1, 0.00262419/step Wall: 3237.1, 0.00262419/step, 6.38115 hours remaining, 206.246094 MB of memory in use. ENERGY: 1246000 639.5385 1813.1917 1699.7484 90.2176 -212740.0071 18490.7116 0.0000 0.0000 34374.2940 -155632.3054 298.1117 -190006.5994 -155540.6597 298.2764 134.0012 170.3722 560553.3836 -1.8691 -1.7659 PRESSURE: 1247000 -153.552 99.0332 18.0494 99.0327 -262.156 -184.446 18.0481 -184.445 -28.4904 GPRESSURE: 1247000 -124.797 35.5262 -36.5476 213.453 -223.655 -128.882 15.834 -221.571 8.59486 PRESSAVG: 1247000 20.8395 -18.7992 -11.5461 -18.7992 -64.859 -32.628 -11.5461 -32.628 23.6604 GPRESSAVG: 1247000 20.7364 -18.3011 -11.6941 -18.3653 -64.6091 -32.4636 -11.7547 -32.7297 23.8196 TIMING: 1247000 CPU: 3239.67, 0.00256942/step Wall: 3239.67, 0.00256942/step, 6.24725 hours remaining, 206.246094 MB of memory in use. ENERGY: 1247000 606.8537 1781.1154 1718.7448 101.8604 -212280.2149 18183.5782 0.0000 0.0000 34390.1945 -155497.8680 298.2496 -189888.0625 -155402.9676 298.4676 -148.0660 -113.2857 561589.3644 -6.7864 -6.6844 PRESSURE: 1248000 -245.825 -117.599 -102.429 -117.599 -325.141 -21.0446 -102.43 -21.0451 -308.399 GPRESSURE: 1248000 -212.054 -107.881 -71.823 -133.614 -296.42 39.9313 -149.358 -32.2751 -258.198 PRESSAVG: 1248000 5.64916 9.96435 -27.7014 9.96435 -5.4238 -27.1134 -27.7014 -27.1134 -6.41896 GPRESSAVG: 1248000 5.74005 9.84221 -27.9496 9.7469 -5.49434 -27.0539 -27.0893 -27.2548 -6.10276 TIMING: 1248000 CPU: 3242.24, 0.00257406/step Wall: 3242.24, 0.00257406/step, 6.25783 hours remaining, 206.246094 MB of memory in use. ENERGY: 1248000 594.5059 1801.5318 1699.9344 99.6506 -211974.7654 17761.2968 0.0000 0.0000 34284.1517 -155733.6943 297.3299 -190017.8460 -155642.2770 298.0359 -293.1220 -255.5572 561595.8626 -2.0645 -1.9523 LDB: ============= START OF LOAD BALANCING ============== 3246.17 LDB: ============== END OF LOAD BALANCING =============== 3246.17 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3246.17 LDB: ============= START OF LOAD BALANCING ============== 3246.43 LDB: Largest compute 5830 load 0.020716 is 17.3% of average load 0.119657 LDB: Average compute 0.001337 is 1.1% of average load 0.119657 LDB: TIME 3246.43 LOAD: AVG 0.119657 MAX 0.16168 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.066 MB LDB: TIME 3246.43 LOAD: AVG 0.119657 MAX 0.16168 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.27 MB LDB: TIME 3246.43 LOAD: AVG 0.119657 MAX 0.16168 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.27 MB LDB: ============== END OF LOAD BALANCING =============== 3246.43 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3246.44 PRESSURE: 1249000 -213.357 -103.249 -199.934 -103.249 -197.422 -60.6791 -199.935 -60.6787 135.843 GPRESSURE: 1249000 -202.043 -9.55114 -199.509 -61.6251 -121.283 -28.6975 -215.904 -57.3805 137.338 PRESSAVG: 1249000 16.4593 -6.96771 -15.358 -6.9677 -33.7068 3.27296 -15.358 3.27296 13.1531 GPRESSAVG: 1249000 16.3323 -7.10862 -15.7104 -6.44835 -33.9449 3.16379 -15.8599 3.62095 13.1982 TIMING: 1249000 CPU: 3244.83, 0.00258957/step Wall: 3244.83, 0.00258957/step, 6.2948 hours remaining, 205.953125 MB of memory in use. ENERGY: 1249000 635.9893 1776.8120 1730.6329 90.1868 -212931.6678 18468.5614 0.0000 0.0000 34451.1629 -155778.3224 298.7784 -190229.4853 -155684.5938 298.0149 -91.6455 -61.9959 563144.1760 -1.3648 -1.4715 PRESSURE: 1250000 61.2531 20.6406 52.3438 20.6419 -92.962 182.219 52.3442 182.219 148.136 GPRESSURE: 1250000 99.8655 -3.6867 -13.5576 -35.1612 -69.012 185.614 101.191 97.0045 181.453 PRESSAVG: 1250000 -9.81681 17.8565 -29.3377 17.8565 8.38992 15.8815 -29.3376 15.8815 -4.06916 GPRESSAVG: 1250000 -9.79564 18.3755 -28.5051 17.3194 8.82729 15.9698 -29.3272 15.8171 -4.30309 TIMING: 1250000 CPU: 3247.41, 0.00257577/step Wall: 3247.41, 0.00257577/step, 6.26055 hours remaining, 206.156250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1250000 576.7278 1772.6330 1711.3706 101.7948 -212713.7794 18496.8562 0.0000 0.0000 34578.3298 -155476.0673 299.8812 -190054.3971 -155382.8487 298.5943 38.8090 70.7687 562290.4017 -1.8320 -1.7571 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1250000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1250000 WRITING COORDINATES TO RESTART FILE AT STEP 1250000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1250000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1251000 -58.3801 -40.8104 19.9185 -40.8111 -81.3741 -44.528 19.9188 -44.527 -131.35 GPRESSURE: 1251000 -22.5506 12.9249 18.3673 -46.3682 -63.3633 54.3162 -21.8794 -2.72036 -83.1416 PRESSAVG: 1251000 15.5345 -27.8997 -15.0445 -27.8998 -32.5224 -1.6888 -15.0445 -1.68875 25.7201 GPRESSAVG: 1251000 15.4776 -28.0178 -15.0192 -27.7866 -32.7427 -1.60665 -14.6152 -1.56978 25.9714 TIMING: 1251000 CPU: 3250, 0.00259696/step Wall: 3250, 0.00259696/step, 6.31133 hours remaining, 206.226562 MB of memory in use. ENERGY: 1251000 592.6661 1763.3627 1708.9409 107.1274 -212566.5705 18192.8920 0.0000 0.0000 34281.1960 -155920.3854 297.3043 -190201.5814 -155828.3312 298.7256 -90.3682 -56.3518 561292.2584 2.9107 2.9021 PRESSURE: 1252000 -295.769 -19.0441 48.6822 -19.0452 -146.523 -80.878 48.6826 -80.8777 -135.555 GPRESSURE: 1252000 -252.874 13.4106 52.337 -18.7113 -107.651 -147.152 28.9399 -123.894 -119.389 PRESSAVG: 1252000 -6.58512 -25.4248 16.8655 -25.4248 -19.4379 0.74444 16.8655 0.744391 14.807 GPRESSAVG: 1252000 -6.76115 -25.7555 16.781 -25.1637 -19.2684 0.730643 16.7798 0.94894 14.7516 TIMING: 1252000 CPU: 3252.58, 0.00257723/step Wall: 3252.58, 0.00257723/step, 6.26267 hours remaining, 206.226562 MB of memory in use. ENERGY: 1252000 596.9254 1816.2863 1722.1142 105.9298 -212239.9961 18058.3867 0.0000 0.0000 34332.3458 -155608.0079 297.7479 -189940.3537 -155511.5814 298.0202 -192.6157 -159.9712 562314.5245 -3.7387 -3.7593 LDB: ============= START OF LOAD BALANCING ============== 3256.51 LDB: ============== END OF LOAD BALANCING =============== 3256.51 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3256.51 LDB: ============= START OF LOAD BALANCING ============== 3256.77 LDB: Largest compute 5830 load 0.020884 is 17.5% of average load 0.119651 LDB: Average compute 0.001330 is 1.1% of average load 0.119651 LDB: TIME 3256.77 LOAD: AVG 0.119651 MAX 0.161429 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.195 MB LDB: TIME 3256.77 LOAD: AVG 0.119651 MAX 0.161429 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.398 MB LDB: TIME 3256.77 LOAD: AVG 0.119651 MAX 0.161429 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.398 MB LDB: ============== END OF LOAD BALANCING =============== 3256.77 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3256.78 PRESSURE: 1253000 12.6713 32.784 62.2613 32.7828 96.7896 41.3225 62.2626 41.3233 202.871 GPRESSURE: 1253000 58.1262 -3.94979 -17.3604 -0.460078 122.047 -18.148 162.811 83.73 220.341 PRESSAVG: 1253000 -45.7681 19.9382 0.59853 19.9382 0.162753 4.07249 0.598525 4.07253 37.4627 GPRESSAVG: 1253000 -45.4536 19.8794 0.564206 19.7581 0.305357 3.73223 0.561335 4.33323 37.3449 TIMING: 1253000 CPU: 3255.16, 0.00258228/step Wall: 3255.16, 0.00258228/step, 6.27422 hours remaining, 204.429688 MB of memory in use. ENERGY: 1253000 579.3541 1794.3382 1688.3738 105.2496 -212774.3219 18584.1412 0.0000 0.0000 34480.9310 -155541.9340 299.0365 -190022.8649 -155446.6348 298.8998 104.1105 133.5047 560728.3422 -2.7142 -2.6011 PRESSURE: 1254000 48.4963 -122.772 -40.6967 -122.773 -198.05 158.535 -40.6969 158.535 -48.9044 GPRESSURE: 1254000 88.1251 -106.813 -22.9156 -96.5537 -161.32 45.3033 8.95095 249.24 -26.3241 PRESSAVG: 1254000 3.20428 11.953 3.11055 11.953 -18.3511 32.5225 3.11052 32.5225 25.7979 GPRESSAVG: 1254000 3.085 12.1928 3.22871 11.7361 -18.3163 32.5422 2.99457 32.8258 25.771 TIMING: 1254000 CPU: 3257.73, 0.00257108/step Wall: 3257.73, 0.00257108/step, 6.24629 hours remaining, 204.429688 MB of memory in use. ENERGY: 1254000 585.8925 1828.3650 1732.3807 101.2354 -212226.4428 18168.5325 0.0000 0.0000 34456.9125 -155353.1242 298.8282 -189810.0366 -155265.1589 298.9810 -66.1526 -33.1729 561576.7105 3.5503 3.5132 PRESSURE: 1255000 99.8253 -48.6668 -64.2239 -48.6669 207.893 -34.0839 -64.2232 -34.0828 -26.4101 GPRESSURE: 1255000 146.218 -115.871 -117.661 70.9479 143.843 -82.6315 -45.8634 81.4695 73.2032 PRESSAVG: 1255000 37.7549 -8.28724 8.15566 -8.28727 0.633923 13.774 8.15566 13.774 -44.0083 GPRESSAVG: 1255000 37.5851 -8.46779 8.40376 -8.27279 0.65218 14.053 8.04551 13.4149 -43.9235 TIMING: 1255000 CPU: 3260.3, 0.00257044/step Wall: 3260.3, 0.00257044/step, 6.24402 hours remaining, 204.429688 MB of memory in use. ENERGY: 1255000 602.1130 1740.1527 1740.6048 121.3031 -212626.0556 18442.3213 0.0000 0.0000 34513.7875 -155465.7731 299.3215 -189979.5606 -155379.1267 299.2038 93.7695 121.0879 561884.7251 -1.8732 -1.8954 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1255000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1255000 WRITING COORDINATES TO RESTART FILE AT STEP 1255000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1255000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1256000 256.307 -92.1087 -90.3043 -92.1101 -131.266 138.15 -90.3048 138.151 -144.969 GPRESSURE: 1256000 256.58 -147.547 -125.553 -20.766 -111.412 176.876 -71.0306 140.563 -79.1874 PRESSAVG: 1256000 17.0919 -5.41663 6.94823 -5.41664 -13.2837 6.87046 6.94823 6.87043 11.2996 GPRESSAVG: 1256000 17.2192 -5.35081 6.8539 -5.83296 -13.2116 7.1205 6.98123 6.32477 11.3287 TIMING: 1256000 CPU: 3262.99, 0.002684/step Wall: 3262.99, 0.002684/step, 6.51913 hours remaining, 204.429688 MB of memory in use. ENERGY: 1256000 619.8637 1816.0821 1726.8297 94.0332 -212596.8363 18393.2638 0.0000 0.0000 34552.0151 -155394.7487 299.6530 -189946.7638 -155306.1563 298.7710 -6.6429 21.9933 562598.1289 5.0359 5.1121 LDB: ============= START OF LOAD BALANCING ============== 3266.91 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 3266.91 LDB: =============== DONE WITH MIGRATION ================ 3266.91 LDB: ============= START OF LOAD BALANCING ============== 3267.17 LDB: Largest compute 5830 load 0.022066 is 18.4% of average load 0.119657 LDB: Average compute 0.001327 is 1.1% of average load 0.119657 LDB: TIME 3267.17 LOAD: AVG 0.119657 MAX 0.160673 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.508 MB LDB: TIME 3267.17 LOAD: AVG 0.119657 MAX 0.160673 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.578 MB LDB: TIME 3267.17 LOAD: AVG 0.119657 MAX 0.160673 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.578 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3267.18 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3267.18 PRESSURE: 1257000 -125.997 -70.5446 77.7559 -70.5447 44.8157 -31.5051 77.7559 -31.506 -270.044 GPRESSURE: 1257000 -56.0404 -177.689 35.2096 -33.3283 76.111 -51.3146 95.9352 -14.0962 -271.309 PRESSAVG: 1257000 32.1285 28.5367 4.90402 28.5368 -15.6259 9.10656 4.90409 9.10657 -0.64778 GPRESSAVG: 1257000 32.0275 28.4934 4.81438 28.7351 -15.312 8.90323 4.99631 9.32652 -0.951002 TIMING: 1257000 CPU: 3265.57, 0.00258635/step Wall: 3265.57, 0.00258635/step, 6.28123 hours remaining, 206.613281 MB of memory in use. ENERGY: 1257000 593.1992 1861.1681 1726.4675 100.8929 -212105.8632 17909.0102 0.0000 0.0000 34573.0738 -155342.0515 299.8356 -189915.1253 -155251.6976 298.9402 -117.0751 -83.7462 562439.5448 5.2849 5.2548 PRESSURE: 1258000 -0.759554 263.265 -74.2856 263.265 -140.702 -98.5752 -74.2865 -98.5745 92.7618 GPRESSURE: 1258000 77.3397 185.019 -161.224 236.706 -123.866 -90.098 -161.479 -66.5918 94.3311 PRESSAVG: 1258000 -23.8568 -4.543 18.2247 -4.54302 12.3204 12.8713 18.2246 12.8713 3.11739 GPRESSAVG: 1258000 -24.1563 -4.50672 18.2204 -4.576 12.5854 12.6809 18.1047 13.1349 3.24172 TIMING: 1258000 CPU: 3268.15, 0.0025715/step Wall: 3268.15, 0.0025715/step, 6.24447 hours remaining, 206.632812 MB of memory in use. ENERGY: 1258000 611.0225 1770.8422 1752.3985 115.4835 -212381.9635 18152.7677 0.0000 0.0000 34819.5555 -155159.8934 301.9732 -189979.4490 -155069.5593 299.7841 -16.2334 15.9351 561237.1494 -2.8064 -2.7764 PRESSURE: 1259000 -57.0062 -51.5837 174.02 -51.5848 92.4972 22.5304 174.02 22.5288 197.864 GPRESSURE: 1259000 31.9086 -144.405 230.724 27.4651 76.7816 64.788 76.2042 32.4608 215.163 PRESSAVG: 1259000 -16.4766 -24.7325 -12.7011 -24.7326 -2.52704 -17.9362 -12.7012 -17.9362 23.3564 GPRESSAVG: 1259000 -16.1722 -25.1159 -12.4696 -24.1413 -2.87797 -17.4337 -12.6603 -18.392 23.5491 TIMING: 1259000 CPU: 3270.72, 0.00257356/step Wall: 3270.72, 0.00257356/step, 6.24875 hours remaining, 206.632812 MB of memory in use. ENERGY: 1259000 643.9991 1794.5011 1721.3411 101.7328 -213034.8816 18542.9400 0.0000 0.0000 34480.2586 -155750.1089 299.0307 -190230.3675 -155661.1111 299.4827 77.7849 107.9510 562118.2567 1.4509 1.4996 PRESSURE: 1260000 -109.482 91.7671 -39.9809 91.7653 -23.0392 12.2457 -39.9811 12.2475 -84.8204 GPRESSURE: 1260000 -103.78 77.3872 -22.5263 108.424 26.4456 37.2655 -39.4369 -101.746 -48.8508 PRESSAVG: 1260000 -8.52489 15.2485 -11.7704 15.2485 21.0922 16.4135 -11.7703 16.4135 -23.2433 GPRESSAVG: 1260000 -8.2658 15.3699 -11.9679 14.8316 21.3558 15.9034 -11.5727 16.4237 -23.6739 TIMING: 1260000 CPU: 3273.3, 0.0025785/step Wall: 3273.3, 0.0025785/step, 6.26003 hours remaining, 206.632812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1260000 619.4135 1822.8595 1732.5348 101.1813 -212716.7364 18267.1952 0.0000 0.0000 34412.0076 -155761.5445 298.4388 -190173.5521 -155675.7197 298.0783 -72.4473 -42.0617 560699.5836 -3.5586 -3.5280 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1260000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1260000 WRITING COORDINATES TO RESTART FILE AT STEP 1260000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1260000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 3277.29 LDB: ============== END OF LOAD BALANCING =============== 3277.29 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3277.29 LDB: ============= START OF LOAD BALANCING ============== 3277.55 LDB: Largest compute 5830 load 0.019721 is 16.5% of average load 0.119657 LDB: Average compute 0.001334 is 1.1% of average load 0.119657 LDB: TIME 3277.55 LOAD: AVG 0.119657 MAX 0.162953 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.895 MB LDB: TIME 3277.55 LOAD: AVG 0.119657 MAX 0.162953 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.137 MB LDB: TIME 3277.55 LOAD: AVG 0.119657 MAX 0.162953 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.137 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3277.55 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3277.56 PRESSURE: 1261000 -15.8766 -38.1704 9.43799 -38.172 -22.4999 -53.7029 9.4381 -53.702 -140.291 GPRESSURE: 1261000 -41.1561 32.2437 0.179515 -43.854 4.70328 -35.1937 89.5176 39.4007 -46.4802 PRESSAVG: 1261000 -19.695 -12.2882 -7.23512 -12.2882 37.4588 24.6787 -7.23515 24.6788 -11.4614 GPRESSAVG: 1261000 -19.516 -12.4534 -7.19784 -12.2906 37.1246 25.0491 -7.35538 24.9826 -11.1289 TIMING: 1261000 CPU: 3275.95, 0.00265466/step Wall: 3275.95, 0.00265466/step, 6.44419 hours remaining, 206.640625 MB of memory in use. ENERGY: 1261000 602.6755 1764.2790 1719.9062 101.7011 -212585.1685 18370.7758 0.0000 0.0000 34537.7072 -155488.1236 299.5289 -190025.8308 -155393.0146 298.8035 -59.5557 -27.6443 562713.7409 2.1008 2.1599 PRESSURE: 1262000 -217.998 181.793 -152.073 181.793 14.1327 84.6618 -152.075 84.6622 25.5756 GPRESSURE: 1262000 -128.347 156.286 -109.501 257.61 -36.3721 83.8086 -207.146 60.6589 87.1864 PRESSAVG: 1262000 -13.5442 12.2392 24.0481 12.2392 7.12085 6.61232 24.0481 6.6123 25.6396 GPRESSAVG: 1262000 -13.5269 12.3555 23.8941 12.0283 6.879 6.778 24.2209 6.72984 25.7742 TIMING: 1262000 CPU: 3278.53, 0.00257393/step Wall: 3278.53, 0.00257393/step, 6.2475 hours remaining, 206.878906 MB of memory in use. ENERGY: 1262000 611.6513 1763.5040 1733.8592 96.3595 -212005.9185 18191.4854 0.0000 0.0000 34458.1332 -155150.9258 298.8388 -189609.0590 -155060.7072 299.2405 -59.4300 -25.8442 562443.3887 6.4054 6.3754 PRESSURE: 1263000 23.4875 -0.213018 -124.261 -0.21278 -68.7569 -66.0565 -124.263 -66.0575 -123.755 GPRESSURE: 1263000 68.3302 43.0285 -149.315 -49.3618 -90.8593 -23.8562 -127.964 -75.8019 -53.5514 PRESSAVG: 1263000 40.0843 1.41907 -15.4938 1.41903 13.7966 6.11051 -15.4939 6.11049 -30.2928 GPRESSAVG: 1263000 40.2525 0.798819 -15.7015 1.93257 13.8886 5.84744 -15.0234 5.83045 -30.4577 TIMING: 1263000 CPU: 3281.11, 0.00258048/step Wall: 3281.11, 0.00258048/step, 6.26268 hours remaining, 206.878906 MB of memory in use. ENERGY: 1263000 633.6426 1840.3465 1728.5541 97.6389 -212001.5806 18096.8016 0.0000 0.0000 34579.1918 -155025.4051 299.8887 -189604.5969 -154931.4861 299.4819 -56.3415 -25.3602 561612.2326 7.8627 7.8945 PRESSURE: 1264000 105.815 -85.2318 108.728 -85.2317 -229.364 118.519 108.727 118.52 -40.9635 GPRESSURE: 1264000 89.6959 -49.9153 102.216 -8.64455 -142.782 27.3608 164.631 132.646 -20.0122 PRESSAVG: 1264000 19.4426 -14.5582 4.46805 -14.5581 -30.9546 3.69843 4.46803 3.69838 13.0311 GPRESSAVG: 1264000 18.9612 -14.1454 4.60963 -14.5951 -30.9148 3.83643 4.23589 3.68816 13.3901 TIMING: 1264000 CPU: 3283.68, 0.00257578/step Wall: 3283.68, 0.00257578/step, 6.25055 hours remaining, 206.878906 MB of memory in use. ENERGY: 1264000 629.7300 1777.5915 1723.1548 100.0824 -211892.5896 18059.4570 0.0000 0.0000 34583.1103 -155019.4634 299.9227 -189602.5737 -154929.7045 299.9196 -54.8377 -24.3662 561827.5168 0.5064 0.4788 LDB: ============= START OF LOAD BALANCING ============== 3287.61 LDB: ============== END OF LOAD BALANCING =============== 3287.61 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3287.61 LDB: ============= START OF LOAD BALANCING ============== 3287.87 LDB: Largest compute 5830 load 0.020399 is 17.1% of average load 0.119608 LDB: Average compute 0.001333 is 1.1% of average load 0.119608 LDB: TIME 3287.87 LOAD: AVG 0.119608 MAX 0.161846 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.156 MB LDB: TIME 3287.87 LOAD: AVG 0.119608 MAX 0.161846 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.156 MB LDB: TIME 3287.87 LOAD: AVG 0.119608 MAX 0.161846 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.156 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3287.87 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3287.88 PRESSURE: 1265000 -160.186 84.8655 32.8867 84.8662 12.8086 50.5061 32.8868 50.5075 271.108 GPRESSURE: 1265000 -62.028 155.882 39.8464 1.95213 38.382 36.8421 1.7659 13.1479 229.89 PRESSAVG: 1265000 -14.4156 -9.01546 15.3028 -9.0155 7.12708 -3.15853 15.3028 -3.15852 -8.89142 GPRESSAVG: 1265000 -14.3322 -9.15187 15.4867 -9.27169 6.98638 -3.05573 15.2513 -2.87106 -9.09854 TIMING: 1265000 CPU: 3286.27, 0.00258728/step Wall: 3286.27, 0.00258728/step, 6.27774 hours remaining, 205.835938 MB of memory in use. ENERGY: 1265000 599.8926 1769.2421 1759.9215 105.1766 -212374.7100 18494.1145 0.0000 0.0000 34556.6909 -155089.6718 299.6935 -189646.3628 -155006.1859 300.4018 41.2437 68.7481 562359.9755 -5.3933 -5.4815 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1265000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1265000 WRITING COORDINATES TO RESTART FILE AT STEP 1265000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1265000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1266000 -157.244 -66.8841 52.9976 -66.8846 217.899 99.6782 52.9959 99.6787 14.5847 GPRESSURE: 1266000 -110.452 -137.562 -56.4597 8.68362 223.618 11.7442 112.672 113.222 66.1573 PRESSAVG: 1266000 -3.03244 4.28079 28.1105 4.28082 25.7885 -21.0544 28.1105 -21.0545 -23.9958 GPRESSAVG: 1266000 -3.24299 4.50431 27.8433 4.21764 25.831 -20.8986 28.1706 -21.0712 -23.9911 TIMING: 1266000 CPU: 3288.86, 0.00259259/step Wall: 3288.86, 0.00259259/step, 6.28991 hours remaining, 205.906250 MB of memory in use. ENERGY: 1266000 582.0877 1744.9984 1746.5064 103.1508 -212320.7240 18414.8754 0.0000 0.0000 34535.4846 -155193.6208 299.5096 -189729.1054 -155101.2563 299.5343 25.0798 59.7745 562385.9380 -0.4132 -0.4677 PRESSURE: 1267000 188.219 -49.0305 -127.067 -49.029 145.135 -20.3505 -127.067 -20.35 -39.1758 GPRESSURE: 1267000 250.619 13.0545 -60.5288 -126.353 106.014 -43.7404 -148.057 -22.9808 28.4516 PRESSAVG: 1267000 16.7249 -20.5772 3.39129 -20.5771 3.34471 6.17752 3.39133 6.17749 0.111209 GPRESSAVG: 1267000 16.7635 -21.0093 3.29153 -20.2824 3.15611 6.51611 3.06723 6.27721 0.148938 TIMING: 1267000 CPU: 3291.43, 0.00257079/step Wall: 3291.43, 0.00257079/step, 6.23631 hours remaining, 205.906250 MB of memory in use. ENERGY: 1267000 582.2176 1802.3651 1733.5934 93.3618 -212062.8636 18234.0884 0.0000 0.0000 34584.3265 -155032.9108 299.9332 -189617.2373 -154940.7117 299.8202 98.0596 128.3613 562768.9614 6.7270 6.6895 PRESSURE: 1268000 14.8564 4.95908 37.6794 4.95998 64.9954 55.3837 37.6792 55.3844 31.2476 GPRESSURE: 1268000 72.3638 37.8435 -44.0532 -25.9003 68.8574 68.7217 86.3996 115.899 62.3073 PRESSAVG: 1268000 -8.76772 -8.44439 -8.94263 -8.44436 3.62627 -9.71454 -8.94259 -9.7145 -2.63783 GPRESSAVG: 1268000 -8.42735 -8.35974 -8.98287 -8.62509 3.71145 -10.2422 -8.35176 -9.93071 -2.89079 TIMING: 1268000 CPU: 3294.01, 0.00257776/step Wall: 3294.01, 0.00257776/step, 6.2525 hours remaining, 205.906250 MB of memory in use. ENERGY: 1268000 592.3558 1780.0001 1738.2282 101.2346 -212404.1711 18323.2268 0.0000 0.0000 34467.4679 -155401.6577 298.9198 -189869.1256 -155303.7737 299.9300 37.0331 67.8428 562923.5725 -2.5931 -2.5356 LDB: ============= START OF LOAD BALANCING ============== 3297.94 LDB: ============== END OF LOAD BALANCING =============== 3297.94 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3297.94 LDB: ============= START OF LOAD BALANCING ============== 3298.2 LDB: Largest compute 5830 load 0.021698 is 18.1% of average load 0.119625 LDB: Average compute 0.001336 is 1.1% of average load 0.119625 LDB: TIME 3298.2 LOAD: AVG 0.119625 MAX 0.162863 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.746 MB LDB: TIME 3298.2 LOAD: AVG 0.119625 MAX 0.162863 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.766 MB LDB: TIME 3298.2 LOAD: AVG 0.119625 MAX 0.162863 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.766 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3298.21 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3298.21 PRESSURE: 1269000 -140.54 47.882 -34.7948 47.8807 -44.9086 -145.753 -34.7941 -145.751 -209.616 GPRESSURE: 1269000 -107.509 103.988 30.7425 -30.488 -44.174 -149.933 -79.4132 -178.683 -151.128 PRESSAVG: 1269000 33.1618 0.00947088 30.8379 0.00946201 -26.3911 8.25653 30.8379 8.25652 12.0775 GPRESSAVG: 1269000 33.2745 0.620321 31.2437 -0.561811 -26.7629 8.44415 29.9298 8.48569 12.3579 TIMING: 1269000 CPU: 3296.6, 0.00258979/step Wall: 3296.6, 0.00258979/step, 6.28095 hours remaining, 205.574219 MB of memory in use. ENERGY: 1269000 590.5666 1822.9790 1714.9099 90.1016 -212008.9411 18009.1568 0.0000 0.0000 34458.2721 -155322.9550 298.8400 -189781.2272 -155225.1254 299.3792 -131.6882 -100.9368 562694.3687 6.2827 6.2898 PRESSURE: 1270000 -158.855 -120.108 110.331 -120.11 -317.043 -12.1562 110.332 -12.1557 -217.517 GPRESSURE: 1270000 -175.821 -212.851 48.0575 -111.582 -259.322 -37.6186 197.319 -35.3612 -159.789 PRESSAVG: 1270000 22.7329 -19.3448 13.718 -19.3448 -12.7855 16.5768 13.718 16.5767 -8.84491 GPRESSAVG: 1270000 22.7013 -19.9132 13.2544 -19.2417 -12.3859 16.9442 14.2681 16.3868 -8.9124 TIMING: 1270000 CPU: 3299.17, 0.00257048/step Wall: 3299.17, 0.00257048/step, 6.23341 hours remaining, 205.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1270000 577.9937 1780.4821 1732.0257 103.8202 -211749.0778 17849.9843 0.0000 0.0000 34200.8449 -155503.9268 296.6075 -189704.7717 -155419.5114 298.9416 -231.1383 -198.3105 563876.2157 0.3675 0.4677 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1270000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1270000 WRITING COORDINATES TO RESTART FILE AT STEP 1270000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1270000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1271000 -118.032 70.766 -23.4674 70.7666 29.3351 62.302 -23.4662 62.3018 -144.781 GPRESSURE: 1271000 -125.717 81.5303 -29.7609 28.7303 52.4565 73.5775 -24.2909 114.952 -65.7386 PRESSAVG: 1271000 25.5521 -20.3308 3.11228 -20.3308 -7.34963 4.70482 3.11228 4.70476 -18.8837 GPRESSAVG: 1271000 25.5687 -20.6787 3.33619 -19.8624 -7.24808 4.30125 3.03016 5.2326 -18.9499 TIMING: 1271000 CPU: 3301.82, 0.00265098/step Wall: 3301.82, 0.00265098/step, 6.42789 hours remaining, 205.699219 MB of memory in use. ENERGY: 1271000 602.8576 1802.7281 1728.2323 101.7510 -212080.2229 17944.9207 0.0000 0.0000 34285.2464 -155614.4868 297.3394 -189899.7333 -155526.1938 298.4979 -77.8262 -46.3330 559747.7038 -0.2271 -0.2098 PRESSURE: 1272000 80.3448 191.042 39.7969 191.04 -210.162 83.0018 39.7976 83.0007 26.2758 GPRESSURE: 1272000 128.778 164.376 76.747 168.059 -164.788 51.1953 -3.37568 137.334 22.3626 PRESSAVG: 1272000 -17.3694 8.06295 9.43637 8.06292 3.58912 19.9729 9.43634 19.973 0.374934 GPRESSAVG: 1272000 -17.4562 8.15648 9.24991 8.31689 3.41041 19.8034 9.93508 19.6201 0.584511 TIMING: 1272000 CPU: 3304.4, 0.00257828/step Wall: 3304.4, 0.00257828/step, 6.25091 hours remaining, 205.699219 MB of memory in use. ENERGY: 1272000 603.2121 1772.8195 1739.3107 105.0099 -212337.8191 18161.3824 0.0000 0.0000 34219.4840 -155736.6005 296.7691 -189956.0845 -155642.5100 298.3606 -34.5138 -4.5491 559385.8857 -4.4685 -4.4871 LDB: ============= START OF LOAD BALANCING ============== 3308.33 LDB: ============== END OF LOAD BALANCING =============== 3308.33 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3308.33 LDB: ============= START OF LOAD BALANCING ============== 3308.59 LDB: Largest compute 5830 load 0.023949 is 20.0% of average load 0.119665 LDB: Average compute 0.001334 is 1.1% of average load 0.119665 LDB: TIME 3308.59 LOAD: AVG 0.119665 MAX 0.1647 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.434 MB LDB: TIME 3308.59 LOAD: AVG 0.119665 MAX 0.1647 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.453 MB LDB: TIME 3308.59 LOAD: AVG 0.119665 MAX 0.1647 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.453 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3308.59 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3308.6 PRESSURE: 1273000 -104.894 -125.407 23.5693 -125.408 -280.103 169.704 23.5698 169.704 -5.70424 GPRESSURE: 1273000 -99.5923 -147.391 34.7803 -27.1129 -227.111 240.717 13.8083 138.16 35.643 PRESSAVG: 1273000 23.9749 -9.59682 25.4165 -9.59678 -20.9998 16.8329 25.4165 16.8329 5.46139 GPRESSAVG: 1273000 23.9569 -9.31298 25.6099 -9.46745 -21.0107 17.0798 25.3305 17.0023 5.25582 TIMING: 1273000 CPU: 3306.99, 0.00259022/step Wall: 3306.99, 0.00259022/step, 6.27913 hours remaining, 207.316406 MB of memory in use. ENERGY: 1273000 650.5521 1739.7256 1736.4959 111.4346 -212085.6556 17911.7549 0.0000 0.0000 34394.2116 -155541.4810 298.2844 -189935.6925 -155444.5473 297.9993 -130.2337 -97.0200 561829.7516 2.8122 2.7340 PRESSURE: 1274000 -75.2853 109.315 -95.2514 109.314 80.9708 -21.0572 -95.2513 -21.057 -3.19577 GPRESSURE: 1274000 -64.216 107.444 -54.1217 111.508 70.5102 49.2859 -106.085 -101.144 107.662 PRESSAVG: 1274000 -12.5067 5.51974 -7.77898 5.5197 -22.9221 0.637614 -7.77899 0.637617 56.2095 GPRESSAVG: 1274000 -12.3793 5.85702 -7.96281 5.21318 -22.9045 0.439859 -7.89533 0.663458 56.0919 TIMING: 1274000 CPU: 3309.56, 0.00257381/step Wall: 3309.56, 0.00257381/step, 6.23863 hours remaining, 207.519531 MB of memory in use. ENERGY: 1274000 588.2827 1812.8929 1744.8776 103.8283 -212323.1813 18247.9488 0.0000 0.0000 34456.6174 -155368.7337 298.8257 -189825.3511 -155280.2076 299.6184 0.8299 37.9853 560703.8419 6.9269 6.9360 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1275000 WRITING COORDINATES TO RESTART FILE AT STEP 1275000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1275000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1275000 -83.7134 104.324 -124.651 104.323 -35.5452 -158.532 -124.65 -158.53 -141.475 GPRESSURE: 1275000 -58.4837 21.9597 -140.428 53.037 -25.743 -170.186 -102.169 -117.251 -76.4107 PRESSAVG: 1275000 2.2455 8.65133 6.17856 8.65132 -36.0465 -10.3382 6.17857 -10.3382 12.7485 GPRESSAVG: 1275000 2.39759 8.34234 6.28726 8.65107 -36.0481 -10.7512 5.74514 -10.3443 12.5857 TIMING: 1275000 CPU: 3312.16, 0.00259748/step Wall: 3312.16, 0.00259748/step, 6.29528 hours remaining, 207.664062 MB of memory in use. ENERGY: 1275000 571.5609 1792.1634 1732.1741 109.5198 -212391.7995 18211.0057 0.0000 0.0000 34446.1042 -155529.2715 298.7345 -189975.3756 -155435.9778 298.7098 -86.9112 -53.5458 562546.2798 -7.0175 -7.0216 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1275000 PRESSURE: 1276000 140.809 42.5503 -216.14 42.5505 43.6637 -54.4358 -216.139 -54.4367 59.2067 GPRESSURE: 1276000 143.924 30.0513 -183.94 75.5554 116.961 39.0922 -183.11 -116.052 81.2698 PRESSAVG: 1276000 -26.0806 -7.78096 -6.77156 -7.78094 13.5833 -4.33631 -6.77154 -4.33627 11.5957 GPRESSAVG: 1276000 -26.3724 -7.37232 -6.47457 -7.35083 13.5971 -3.69247 -6.87346 -4.31996 11.5334 TIMING: 1276000 CPU: 3314.74, 0.0025743/step Wall: 3314.74, 0.0025743/step, 6.23839 hours remaining, 207.664062 MB of memory in use. ENERGY: 1276000 570.7326 1759.4680 1741.9337 118.0314 -212608.2741 18185.4923 0.0000 0.0000 34842.5481 -155390.0680 302.1726 -190232.6161 -155298.0766 298.6036 81.2263 114.0516 559608.2228 -0.3005 -0.4140 LDB: ============= START OF LOAD BALANCING ============== 3318.66 LDB: ============== END OF LOAD BALANCING =============== 3318.66 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3318.66 LDB: ============= START OF LOAD BALANCING ============== 3318.92 LDB: Largest compute 5830 load 0.023554 is 19.7% of average load 0.119721 LDB: Average compute 0.001327 is 1.1% of average load 0.119721 LDB: TIME 3318.92 LOAD: AVG 0.119721 MAX 0.160142 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.09 MB LDB: TIME 3318.92 LOAD: AVG 0.119721 MAX 0.160142 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.094 MB LDB: TIME 3318.92 LOAD: AVG 0.119721 MAX 0.160142 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.094 MB LDB: ============== END OF LOAD BALANCING =============== 3318.93 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3318.93 PRESSURE: 1277000 -171.207 -76.9628 34.5579 -76.9623 95.5748 33.6105 34.5578 33.611 8.74366 GPRESSURE: 1277000 -92.0354 -164.564 37.5138 -75.0294 118.947 -21.0706 62.8984 28.1274 11.695 PRESSAVG: 1277000 -3.66225 -1.20565 -7.33288 -1.20565 26.9899 25.8005 -7.33289 25.8005 -12.5547 GPRESSAVG: 1277000 -3.41674 -1.75637 -7.26557 -1.18529 26.994 25.3689 -7.41921 25.8865 -12.8076 TIMING: 1277000 CPU: 3317.32, 0.00258452/step Wall: 3317.32, 0.00258452/step, 6.26243 hours remaining, 205.824219 MB of memory in use. ENERGY: 1277000 572.7326 1818.9583 1717.5199 104.5761 -212166.5031 18178.3117 0.0000 0.0000 34441.3531 -155333.0513 298.6933 -189774.4044 -155244.0667 299.3062 -22.2960 12.8689 561453.7772 3.5910 3.5899 PRESSURE: 1278000 -68.9849 -180.047 -90.0587 -180.046 75.4093 -36.565 -90.058 -36.5647 -138.128 GPRESSURE: 1278000 -46.6679 -193.397 -150.486 -94.7724 74.0306 49.4945 -121.695 -116.397 -46.3795 PRESSAVG: 1278000 52.9969 3.52565 10.3003 3.52567 -9.50172 -7.98016 10.3002 -7.98019 -38.6766 GPRESSAVG: 1278000 53.0573 3.88943 9.74055 3.51639 -9.73281 -7.80703 10.4115 -7.96845 -38.2892 TIMING: 1278000 CPU: 3319.89, 0.00257144/step Wall: 3319.89, 0.00257144/step, 6.23003 hours remaining, 206.171875 MB of memory in use. ENERGY: 1278000 612.0828 1760.6507 1719.6434 107.7277 -212584.5079 18244.9448 0.0000 0.0000 34573.1097 -155566.3489 299.8359 -190139.4586 -155471.7125 298.9700 -43.9013 -6.3390 560092.1240 1.6062 1.6784 PRESSURE: 1279000 -187.331 -113.892 56.1399 -113.892 301.007 -48.2463 56.1412 -48.2465 88.9185 GPRESSURE: 1279000 -178.234 -147.131 -14.1233 -101.147 353.341 -31.1954 14.0111 -144.983 127.017 PRESSAVG: 1279000 32.3925 -1.82266 -7.22881 -1.82266 25.9238 5.4879 -7.22881 5.48789 -30.6905 GPRESSAVG: 1279000 32.3979 -1.76199 -7.26569 -2.03955 26.1101 5.43356 -6.71517 5.66355 -30.8113 TIMING: 1279000 CPU: 3322.47, 0.00257739/step Wall: 3322.47, 0.00257739/step, 6.24372 hours remaining, 206.171875 MB of memory in use. ENERGY: 1279000 605.6876 1747.8448 1728.6640 107.3754 -212568.9873 18522.2471 0.0000 0.0000 34302.5915 -155554.5769 297.4899 -189857.1684 -155456.3344 298.3021 67.5316 100.7081 563315.1353 9.2086 9.2323 PRESSURE: 1280000 110.921 49.722 -42.5393 49.7205 65.9961 98.2942 -42.5409 98.2952 -152.793 GPRESSURE: 1280000 185.558 67.9391 -83.9649 16.8155 69.9787 49.3527 5.83396 150.114 -139.399 PRESSAVG: 1280000 -12.1175 -17.2004 35.425 -17.2004 17.4672 35.8578 35.425 35.8578 -2.34659 GPRESSAVG: 1280000 -12.0376 -17.054 35.7003 -16.9854 17.2955 35.6254 34.7729 35.4317 -2.14567 TIMING: 1280000 CPU: 3325.05, 0.00257916/step Wall: 3325.05, 0.00257916/step, 6.2473 hours remaining, 206.171875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1280000 637.0750 1809.1808 1734.2280 96.8804 -212558.5271 18392.1916 0.0000 0.0000 34552.0432 -155336.9281 299.6532 -189888.9713 -155251.2963 299.3696 8.0413 38.7125 561436.0979 1.0010 1.0374 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1280000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1280000 WRITING COORDINATES TO RESTART FILE AT STEP 1280000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1280000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 3328.99 LDB: ============== END OF LOAD BALANCING =============== 3328.99 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3329 LDB: ============= START OF LOAD BALANCING ============== 3329.25 LDB: Largest compute 5830 load 0.022858 is 19.1% of average load 0.119690 LDB: Average compute 0.001333 is 1.1% of average load 0.119690 LDB: TIME 3329.26 LOAD: AVG 0.11969 MAX 0.163089 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.277 MB LDB: TIME 3329.26 LOAD: AVG 0.11969 MAX 0.163089 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.281 MB LDB: TIME 3329.26 LOAD: AVG 0.11969 MAX 0.163089 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.281 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3329.26 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3329.26 PRESSURE: 1281000 -101.807 81.1371 25.1141 81.1368 274.19 -136.173 25.1136 -136.173 -48.735 GPRESSURE: 1281000 -6.53433 82.8991 1.49067 16.5567 309.608 -191.634 -0.250503 -70.7679 -72.7999 PRESSAVG: 1281000 10.5453 22.489 5.70518 22.4889 28.0471 12.3169 5.70523 12.3169 -14.3883 GPRESSAVG: 1281000 10.6147 22.33 5.63794 22.4619 28.0567 11.9646 5.82337 12.5231 -14.5341 TIMING: 1281000 CPU: 3327.66, 0.00261414/step Wall: 3327.66, 0.00261414/step, 6.33129 hours remaining, 205.695312 MB of memory in use. ENERGY: 1281000 634.3534 1757.8505 1706.5325 91.5410 -212442.5159 18316.7857 0.0000 0.0000 34539.2122 -155396.2407 299.5420 -189935.4529 -155312.1308 300.1011 41.2157 76.7578 561031.7200 8.0680 8.0458 PRESSURE: 1282000 -138.279 -90.877 -150.582 -90.8766 35.4197 158.195 -150.582 158.195 152.618 GPRESSURE: 1282000 -61.2458 -68.8064 -178.086 -127.102 54.658 160.228 -142.549 184.322 166.571 PRESSAVG: 1282000 -56.6212 -31.7455 -8.48005 -31.7455 44.1275 6.68459 -8.48 6.6846 23.633 GPRESSAVG: 1282000 -56.6401 -32.0708 -8.90032 -31.6127 44.1348 6.82873 -8.25991 6.9107 23.6155 TIMING: 1282000 CPU: 3330.24, 0.00258116/step Wall: 3330.24, 0.00258116/step, 6.25071 hours remaining, 205.761719 MB of memory in use. ENERGY: 1282000 618.0528 1797.8395 1746.5852 108.9844 -212787.1671 18409.6715 0.0000 0.0000 34626.1755 -155479.8583 300.2962 -190106.0338 -155391.7573 299.0319 16.5863 53.3278 561222.2471 3.7131 3.7034 PRESSURE: 1283000 -3.48765 0.406142 14.8189 0.407033 -37.9763 18.12 14.8198 18.121 -87.8082 GPRESSURE: 1283000 33.6586 74.9074 112.177 -37.7365 -19.5507 75.276 -96.707 -19.9851 -33.0272 PRESSAVG: 1283000 17.8663 -1.45981 -13.0292 -1.4598 -8.46 -1.95559 -13.0292 -1.95558 -0.0393239 GPRESSAVG: 1283000 17.8909 -1.00213 -12.5607 -1.91985 -8.87111 -1.73777 -12.991 -2.48885 0.11668 TIMING: 1283000 CPU: 3332.82, 0.00257389/step Wall: 3332.82, 0.00257389/step, 6.23239 hours remaining, 205.761719 MB of memory in use. ENERGY: 1283000 596.5051 1803.3930 1726.1128 109.0876 -212471.9305 18499.4097 0.0000 0.0000 34190.9551 -155546.4670 296.5217 -189737.4222 -155454.3245 299.4117 -43.0907 -6.3064 563159.8924 3.1223 3.0455 PRESSURE: 1284000 -18.2741 102.788 -87.6099 102.787 81.082 -23.2255 -87.6098 -23.2246 282.942 GPRESSURE: 1284000 49.089 92.2627 -94.1433 93.2532 39.2221 33.7067 -29.7103 -63.8826 364.331 PRESSAVG: 1284000 -22.9349 27.7573 2.58594 27.7574 -2.99771 -6.06524 2.58595 -6.06524 19.1174 GPRESSAVG: 1284000 -23.1435 27.5495 2.2586 27.7767 -3.06119 -5.92578 2.61101 -6.26587 19.2501 TIMING: 1284000 CPU: 3335.39, 0.00257606/step Wall: 3335.39, 0.00257606/step, 6.23692 hours remaining, 205.761719 MB of memory in use. ENERGY: 1284000 617.5529 1759.5166 1710.3929 111.1097 -212732.3143 18489.5529 0.0000 0.0000 34454.7890 -155589.4002 298.8098 -190044.1893 -155496.9393 298.5762 115.2500 150.8808 561111.3416 -2.2717 -2.3182 LDB: ============= START OF LOAD BALANCING ============== 3339.32 LDB: ============== END OF LOAD BALANCING =============== 3339.32 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3339.32 LDB: ============= START OF LOAD BALANCING ============== 3339.58 LDB: Largest compute 5830 load 0.023400 is 19.6% of average load 0.119647 LDB: Average compute 0.001330 is 1.1% of average load 0.119647 LDB: TIME 3339.59 LOAD: AVG 0.119647 MAX 0.163086 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.32 MB LDB: TIME 3339.59 LOAD: AVG 0.119647 MAX 0.163086 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.344 MB LDB: TIME 3339.59 LOAD: AVG 0.119647 MAX 0.163086 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.344 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3339.59 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3339.59 PRESSURE: 1285000 70.2516 3.5058 -81.251 3.5058 194.513 -103.854 -81.2512 -103.854 84.6947 GPRESSURE: 1285000 58.7152 75.2472 66.3187 -55.0137 242.781 -14.4294 -130.985 -131.161 166.277 PRESSAVG: 1285000 2.96426 -6.96092 -3.13381 -6.96092 14.4686 3.33634 -3.13381 3.33633 -8.30834 GPRESSAVG: 1285000 2.71909 -7.03744 -3.17066 -6.91437 14.5598 3.16515 -3.10255 3.56408 -8.29893 TIMING: 1285000 CPU: 3337.99, 0.00259951/step Wall: 3337.99, 0.00259951/step, 6.29299 hours remaining, 203.546875 MB of memory in use. ENERGY: 1285000 604.1076 1784.1865 1701.7860 95.2307 -212897.4764 18562.0480 0.0000 0.0000 34564.3040 -155585.8136 299.7596 -190150.1177 -155494.6234 298.3577 116.4863 155.9243 563336.8049 3.0415 2.9933 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1285000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1285000 WRITING COORDINATES TO RESTART FILE AT STEP 1285000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1285000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1286000 -171.804 49.0851 -76.176 49.0839 33.4158 -41.3139 -76.1755 -41.3152 -259.46 GPRESSURE: 1286000 -142.212 1.54552 -64.0216 150.115 55.7543 -32.4966 -78.584 -33.7247 -209.594 PRESSAVG: 1286000 -9.5478 4.13661 -4.52483 4.13662 8.75568 -1.89419 -4.52484 -1.89419 -7.00372 GPRESSAVG: 1286000 -9.48056 4.1127 -4.67224 4.25289 8.69188 -2.29654 -4.43439 -1.76777 -7.15782 TIMING: 1286000 CPU: 3340.69, 0.00269554/step Wall: 3340.69, 0.00269554/step, 6.52469 hours remaining, 203.546875 MB of memory in use. ENERGY: 1286000 575.3083 1824.2673 1714.5586 88.3455 -212447.3189 18056.3442 0.0000 0.0000 34708.2197 -155480.2754 301.0077 -190188.4950 -155392.1645 298.4664 -132.6159 -98.6838 562887.8788 -2.5986 -2.6488 PRESSURE: 1287000 -145.529 131.941 122.361 131.94 -25.5413 -23.1516 122.361 -23.1518 35.4348 GPRESSURE: 1287000 -136.269 178.673 118.102 -16.6793 40.4977 -38.2952 202.758 -20.0513 67.8545 PRESSAVG: 1287000 -10.8766 3.53983 -5.03729 3.53985 17.4631 0.0127215 -5.03735 0.0127235 -7.01699 GPRESSAVG: 1287000 -11.0299 3.33832 -4.88523 3.77828 17.4653 0.751838 -5.29918 -0.308373 -6.95874 TIMING: 1287000 CPU: 3343.27, 0.00257643/step Wall: 3343.27, 0.00257643/step, 6.23569 hours remaining, 203.546875 MB of memory in use. ENERGY: 1287000 613.4071 1758.3280 1715.2585 96.3741 -212190.0045 18126.5192 0.0000 0.0000 34304.2982 -155575.8194 297.5047 -189880.1176 -155486.0146 298.9557 -45.2119 -9.3057 562419.6031 -0.1435 -0.1745 PRESSURE: 1288000 -169.982 111.564 -16.9478 111.565 -150.497 7.05861 -16.9468 7.05762 -65.6528 GPRESSURE: 1288000 -118.195 53.6582 10.161 154.901 -134.795 -77.7743 -76.4623 117.909 -35.8731 PRESSAVG: 1288000 -24.9118 19.0767 -27.6992 19.0767 20.6172 5.38799 -27.6992 5.38795 -20.7808 GPRESSAVG: 1288000 -25.0722 19.0984 -27.6119 19.169 20.814 4.68284 -27.8569 5.24475 -20.6545 TIMING: 1288000 CPU: 3345.84, 0.00257391/step Wall: 3345.84, 0.00257391/step, 6.22885 hours remaining, 203.546875 MB of memory in use. ENERGY: 1288000 604.1119 1708.5743 1721.9825 93.3399 -212430.6728 18170.6467 0.0000 0.0000 34394.3664 -155737.6509 298.2858 -190132.0174 -155643.1426 298.0149 -128.7106 -96.2879 560744.8398 -8.3585 -8.3042 LDB: ============= START OF LOAD BALANCING ============== 3349.77 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 3349.77 LDB: =============== DONE WITH MIGRATION ================ 3349.77 LDB: ============= START OF LOAD BALANCING ============== 3350.03 LDB: Largest compute 5830 load 0.022320 is 18.7% of average load 0.119629 LDB: Average compute 0.001333 is 1.1% of average load 0.119629 LDB: TIME 3350.03 LOAD: AVG 0.119629 MAX 0.164733 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.855 MB LDB: TIME 3350.03 LOAD: AVG 0.119629 MAX 0.164733 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.059 MB LDB: TIME 3350.03 LOAD: AVG 0.119629 MAX 0.164733 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.059 MB LDB: ============== END OF LOAD BALANCING =============== 3350.03 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3350.04 PRESSURE: 1289000 114.282 118.134 82.7589 118.135 -47.9297 -40.4637 82.7599 -40.4624 279.065 GPRESSURE: 1289000 147.248 133.339 127.875 160.827 -8.96875 -62.4906 19.0212 -37.566 289.745 PRESSAVG: 1289000 -25.5094 0.281679 -11.9496 0.281698 -16.6644 8.81497 -11.9496 8.81495 24.2878 GPRESSAVG: 1289000 -25.1655 0.423114 -11.621 0.0499871 -16.9746 8.94602 -12.3996 8.90838 24.424 TIMING: 1289000 CPU: 3348.44, 0.00259575/step Wall: 3348.44, 0.00259575/step, 6.28099 hours remaining, 206.777344 MB of memory in use. ENERGY: 1289000 572.4413 1811.0678 1740.0465 99.5367 -212559.8610 18377.3545 0.0000 0.0000 34174.4117 -155785.0024 296.3782 -189959.4141 -155696.6857 298.1748 115.1388 142.6749 558980.8461 -5.9620 -5.9054 PRESSURE: 1290000 -205.57 241.05 5.26668 241.049 -28.012 140.295 5.26559 140.296 -212.473 GPRESSURE: 1290000 -159.651 237.789 2.07057 297.132 -51.1077 106.59 7.76888 127.85 -153.501 PRESSAVG: 1290000 -5.07939 7.35667 -32.8536 7.35662 -16.4957 -10.1874 -32.8536 -10.1874 27.6769 GPRESSAVG: 1290000 -5.15279 7.51166 -32.8694 7.50833 -16.4113 -10.6271 -32.5161 -9.85766 27.7215 TIMING: 1290000 CPU: 3351.01, 0.00257887/step Wall: 3351.01, 0.00257887/step, 6.23942 hours remaining, 207.226562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1290000 589.5800 1793.1893 1716.8857 103.4209 -211830.6603 17880.4625 0.0000 0.0000 34511.1083 -155236.0136 299.2982 -189747.1219 -155139.3962 298.9200 -148.6850 -121.4198 562605.8160 2.0340 2.0525 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1290000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1290000 WRITING COORDINATES TO RESTART FILE AT STEP 1290000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1290000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1291000 -35.1261 -63.2531 53.7795 -63.2528 132.343 8.65584 53.7786 8.65557 -233.539 GPRESSURE: 1291000 -3.7985 -79.0398 47.4979 -87.3562 150.506 -12.859 18.721 -24.5174 -177.485 PRESSAVG: 1291000 40.374 2.26857 -19.101 2.2686 -10.5881 3.84322 -19.101 3.84322 -20.4886 GPRESSAVG: 1291000 40.3296 1.97227 -18.9627 2.21194 -10.7152 4.01114 -18.9294 3.4732 -20.5484 TIMING: 1291000 CPU: 3353.61, 0.00259532/step Wall: 3353.61, 0.00259532/step, 6.27852 hours remaining, 207.367188 MB of memory in use. ENERGY: 1291000 587.5743 1788.2778 1717.9761 95.3974 -212314.1573 18105.1067 0.0000 0.0000 34620.2097 -155399.6153 300.2444 -190019.8250 -155301.6566 299.2461 -45.4407 -10.2591 561094.1962 3.0991 3.0220 PRESSURE: 1292000 -206.608 -237.497 174.039 -237.497 -182.702 122.774 174.039 122.775 -374.27 GPRESSURE: 1292000 -199.418 -229.258 184.701 -278.373 -179.929 86.3103 143.428 190.544 -281.8 PRESSAVG: 1292000 -7.95632 -2.37772 36.6973 -2.37773 16.9103 -6.31203 36.6973 -6.31196 -16.336 GPRESSAVG: 1292000 -7.97037 -2.31485 36.4537 -1.80744 16.9469 -6.29519 36.9255 -6.54072 -16.4721 TIMING: 1292000 CPU: 3356.19, 0.00258545/step Wall: 3356.19, 0.00258545/step, 6.25391 hours remaining, 207.367188 MB of memory in use. ENERGY: 1292000 586.8335 1760.2854 1730.5649 97.9611 -212316.8597 18002.5208 0.0000 0.0000 34683.6196 -155455.0744 300.7943 -190138.6940 -155358.5403 299.1359 -254.5265 -220.3824 561968.8481 -2.4607 -2.4985 LDB: ============= START OF LOAD BALANCING ============== 3360.12 LDB: ============== END OF LOAD BALANCING =============== 3360.12 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3360.13 LDB: ============= START OF LOAD BALANCING ============== 3360.38 LDB: Largest compute 5830 load 0.022858 is 19.1% of average load 0.119666 LDB: Average compute 0.001331 is 1.1% of average load 0.119666 LDB: TIME 3360.39 LOAD: AVG 0.119666 MAX 0.16293 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.68 MB LDB: TIME 3360.39 LOAD: AVG 0.119666 MAX 0.16293 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.758 MB LDB: TIME 3360.39 LOAD: AVG 0.119666 MAX 0.16293 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.758 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3360.39 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3360.39 PRESSURE: 1293000 567.392 -15.171 64.7434 -15.171 -59.4513 218.53 64.7436 218.53 50.8713 GPRESSURE: 1293000 588.784 -24.7934 47.3749 -4.61937 15.3862 194.247 89.3516 193.97 62.8612 PRESSAVG: 1293000 6.21435 -17.0967 14.0332 -17.0967 -10.0723 -4.68063 14.0332 -4.6806 9.08145 GPRESSAVG: 1293000 6.40451 -17.1829 14.1435 -17.4938 -10.2192 -4.48222 13.6018 -4.48078 9.07924 TIMING: 1293000 CPU: 3358.79, 0.00259322/step Wall: 3358.79, 0.00259322/step, 6.27199 hours remaining, 207.792969 MB of memory in use. ENERGY: 1293000 581.4477 1765.3145 1725.6155 101.3346 -212834.1817 18585.4365 0.0000 0.0000 34641.4553 -155433.5776 300.4287 -190075.0329 -155333.2322 298.9904 186.2707 222.3437 561210.4991 1.7412 1.7548 PRESSURE: 1294000 -104.264 -23.1052 -22.4332 -23.1054 115.084 -2.14074 -22.4346 -2.14078 -151.472 GPRESSURE: 1294000 -25.516 26.5846 31.8065 -84.8273 147.695 27.1597 -50.037 -4.26266 -151.393 PRESSAVG: 1294000 22.4119 16.1253 14.6821 16.1253 -19.5558 -27.2832 14.6821 -27.2832 -8.32007 GPRESSAVG: 1294000 22.2753 16.2887 14.7703 16.1661 -19.6094 -27.5108 14.6899 -27.1876 -8.27683 TIMING: 1294000 CPU: 3361.37, 0.00258093/step Wall: 3361.37, 0.00258093/step, 6.24156 hours remaining, 207.859375 MB of memory in use. ENERGY: 1294000 638.8473 1843.8788 1704.6158 105.3924 -212148.4848 18208.5699 0.0000 0.0000 34396.8849 -155250.2958 298.3076 -189647.1807 -155170.1758 298.8861 -46.8839 -9.7380 561571.2680 -1.8213 -1.8703 PRESSURE: 1295000 -156.945 65.6383 66.6662 65.6388 -119.747 8.2077 66.6671 8.20729 46.5372 GPRESSURE: 1295000 -108.857 37.0668 47.4747 40.1158 -97.6032 -15.916 122.465 -12.2182 88.9055 PRESSAVG: 1295000 -6.32107 0.197268 1.44961 0.197262 26.8906 -3.59694 1.44966 -3.59691 -10.542 GPRESSAVG: 1295000 -6.09574 0.0876053 1.18425 -0.121387 26.7324 -2.79948 1.61453 -3.7171 -10.7475 TIMING: 1295000 CPU: 3363.95, 0.00258097/step Wall: 3363.95, 0.00258097/step, 6.24094 hours remaining, 207.859375 MB of memory in use. ENERGY: 1295000 603.7091 1797.7922 1710.8881 102.0647 -212194.4484 18093.2206 0.0000 0.0000 34558.9923 -155327.7814 299.7135 -189886.7737 -155235.3765 299.1067 -76.7182 -39.1850 561866.0632 3.3425 3.2964 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1295000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1295000 WRITING COORDINATES TO RESTART FILE AT STEP 1295000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1295000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1296000 -128.286 -9.21256 -11.6611 -9.21226 52.0653 -82.0324 -11.6605 -82.0317 -137.905 GPRESSURE: 1296000 -49.2132 22.6453 -72.9019 26.3273 8.93138 -67.8338 -10.5448 -65.8898 -82.1213 PRESSAVG: 1296000 -30.1119 37.7798 -11.2542 37.7799 15.9584 17.5995 -11.2543 17.5996 1.69801 GPRESSAVG: 1296000 -30.4955 37.8356 -11.2296 38.0956 15.9795 17.2439 -11.1981 17.8771 1.98924 TIMING: 1296000 CPU: 3366.56, 0.0026093/step Wall: 3366.56, 0.0026093/step, 6.30871 hours remaining, 208.113281 MB of memory in use. ENERGY: 1296000 621.0295 1806.0941 1709.7810 93.5323 -212408.8722 18045.8175 0.0000 0.0000 34706.7313 -155425.8865 300.9948 -190132.6178 -155337.6724 298.9004 -71.3752 -40.8011 560072.9795 -4.1518 -4.1756 LDB: ============= START OF LOAD BALANCING ============== 3370.49 LDB: ============== END OF LOAD BALANCING =============== 3370.49 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3370.49 LDB: ============= START OF LOAD BALANCING ============== 3370.75 LDB: Largest compute 5830 load 0.022718 is 19.0% of average load 0.119667 LDB: Average compute 0.001322 is 1.1% of average load 0.119667 LDB: TIME 3370.75 LOAD: AVG 0.119667 MAX 0.161522 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.734 MB LDB: TIME 3370.75 LOAD: AVG 0.119667 MAX 0.161522 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.793 MB LDB: TIME 3370.75 LOAD: AVG 0.119667 MAX 0.161522 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.793 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3370.75 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3370.76 PRESSURE: 1297000 -299.107 70.9166 -56.0938 70.9178 46.3705 -163.51 -56.0927 -163.51 -135.448 GPRESSURE: 1297000 -254.993 26.793 -57.9537 88.9941 63.3584 -134.86 -21.4425 -130.9 -96.9775 PRESSAVG: 1297000 -20.3399 8.01336 8.68182 8.01336 19.9337 14.1592 8.68178 14.1592 4.11183 GPRESSAVG: 1297000 -20.1353 7.89401 8.96476 7.94013 19.9735 14.6211 8.64708 14.0263 3.99503 TIMING: 1297000 CPU: 3369.16, 0.00259656/step Wall: 3369.16, 0.00259656/step, 6.27718 hours remaining, 207.875000 MB of memory in use. ENERGY: 1297000 614.1291 1767.4174 1766.6017 130.0136 -212583.6187 18328.6428 0.0000 0.0000 34361.1478 -155615.6663 297.9977 -189976.8141 -155524.5196 298.4483 -129.3947 -96.2040 563748.8125 1.2352 1.2778 PRESSURE: 1298000 -56.6614 -47.9624 -5.73245 -47.9618 220.593 -164.564 -5.73228 -164.564 113.271 GPRESSURE: 1298000 -60.326 -44.8247 -11.2692 -122.084 250.708 -90.9381 -5.9841 -233.706 193.874 PRESSAVG: 1298000 14.5634 -11.3189 -11.1558 -11.3189 13.3496 22.1159 -11.1558 22.1158 -24.062 GPRESSAVG: 1298000 14.5097 -11.0291 -11.7326 -11.3093 13.2641 22.1077 -10.7532 22.251 -23.9921 TIMING: 1298000 CPU: 3371.74, 0.00258647/step Wall: 3371.74, 0.00258647/step, 6.25207 hours remaining, 208.078125 MB of memory in use. ENERGY: 1298000 603.1267 1827.6647 1741.3565 113.3156 -213165.9141 18623.1335 0.0000 0.0000 34549.2870 -155708.0300 299.6293 -190257.3170 -155615.2516 298.8513 92.4008 128.0854 559475.3902 1.2837 1.2606 PRESSURE: 1299000 20.0429 48.9693 -99.474 48.9696 235.343 58.6839 -99.4731 58.685 111.324 GPRESSURE: 1299000 119.162 51.7004 -58.562 59.4459 221.933 44.2585 -76.9955 -52.195 127.558 PRESSAVG: 1299000 52.8338 0.995848 -7.20506 0.995865 -37.6849 0.824531 -7.20506 0.824509 -13.0315 GPRESSAVG: 1299000 52.9251 0.628393 -6.64913 0.925251 -37.6431 0.417457 -7.44827 1.13855 -13.3031 TIMING: 1299000 CPU: 3374.32, 0.00258165/step Wall: 3374.32, 0.00258165/step, 6.2397 hours remaining, 208.078125 MB of memory in use. ENERGY: 1299000 612.3018 1816.7319 1723.9861 98.4569 -212746.2745 18479.0522 0.0000 0.0000 34302.6706 -155713.0750 297.4905 -190015.7456 -155616.4847 297.9140 122.2366 156.2175 560973.5859 0.7058 0.6596 PRESSURE: 1300000 210.585 187.942 -5.8828 187.942 -69.3798 216.162 -5.88268 216.16 -40.9642 GPRESSURE: 1300000 229.096 249.202 -60.2565 148.643 -32.4158 165.332 54.1616 197.984 17.0465 PRESSAVG: 1300000 31.4133 11.8744 -29.0757 11.8744 -26.2926 6.85228 -29.0757 6.85231 -11.4814 GPRESSAVG: 1300000 31.4585 11.9595 -28.9638 11.7252 -26.0503 6.8124 -28.7444 6.61134 -11.9221 TIMING: 1300000 CPU: 3376.92, 0.00259356/step Wall: 3376.92, 0.00259356/step, 6.26778 hours remaining, 208.078125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1300000 587.2506 1783.6008 1718.0577 93.5193 -212918.1817 18536.8939 0.0000 0.0000 34524.5325 -155674.3270 299.4146 -190198.8595 -155583.8463 298.2898 33.4137 71.2421 562329.3432 -2.1202 -2.1713 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1300000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1300000 WRITING COORDINATES TO RESTART FILE AT STEP 1300000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1300000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 3380.93 LDB: ============== END OF LOAD BALANCING =============== 3380.93 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3380.93 LDB: ============= START OF LOAD BALANCING ============== 3381.19 LDB: Largest compute 5830 load 0.022914 is 19.1% of average load 0.119658 LDB: Average compute 0.001330 is 1.1% of average load 0.119658 LDB: TIME 3381.19 LOAD: AVG 0.119658 MAX 0.164102 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.801 MB LDB: TIME 3381.19 LOAD: AVG 0.119658 MAX 0.164102 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.895 MB LDB: TIME 3381.19 LOAD: AVG 0.119658 MAX 0.164102 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.895 MB LDB: ============== END OF LOAD BALANCING =============== 3381.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3381.2 PRESSURE: 1301000 -15.0951 94.4266 237.929 94.4278 -48.5851 -1.36244 237.927 -1.36217 -49.5924 GPRESSURE: 1301000 7.82315 70.0579 316.231 65.7339 -6.25138 60.6418 185.854 -46.1503 -7.11863 PRESSAVG: 1301000 9.38479 -5.19969 0.761362 -5.19968 -21.6568 -9.30694 0.761383 -9.30694 17.3985 GPRESSAVG: 1301000 9.16961 -5.15864 1.50576 -4.92678 -21.5284 -9.17749 -0.214999 -9.17231 17.5913 TIMING: 1301000 CPU: 3379.59, 0.00267485/step Wall: 3379.59, 0.00267485/step, 6.46348 hours remaining, 205.035156 MB of memory in use. ENERGY: 1301000 576.7953 1773.7356 1709.2924 104.7516 -212273.9139 18306.7810 0.0000 0.0000 34372.3106 -155430.2475 298.0945 -189802.5581 -155338.5028 298.7384 -37.7575 -1.8490 562181.2668 1.7088 1.7442 PRESSURE: 1302000 -167.937 -19.4807 -91.9393 -19.4807 -32.0568 -5.09155 -91.9397 -5.09366 -37.9268 GPRESSURE: 1302000 -121.8 -14.292 -10.7595 -11.75 -7.35461 22.6506 -208.229 10.1795 -25.6435 PRESSAVG: 1302000 12.8128 -40.556 31.8494 -40.5559 8.94523 -25.6983 31.8494 -25.6982 -15.5872 GPRESSAVG: 1302000 13.0238 -40.9633 31.6383 -40.3706 8.78525 -25.5059 32.2088 -25.5354 -15.5128 TIMING: 1302000 CPU: 3382.18, 0.00258503/step Wall: 3382.18, 0.00258503/step, 6.24573 hours remaining, 205.304688 MB of memory in use. ENERGY: 1302000 571.2469 1816.9884 1733.2649 90.1631 -211983.4736 17979.1702 0.0000 0.0000 34632.6893 -155159.9509 300.3526 -189792.6402 -155065.8616 299.0806 -79.3069 -51.5993 561436.4256 2.0570 2.0987 PRESSURE: 1303000 111.489 -31.7698 -23.0229 -31.77 77.2612 -67.5726 -23.022 -67.5707 -219.933 GPRESSURE: 1303000 207.946 61.351 -3.48377 -71.9159 126.834 -106.903 -27.9437 -72.7465 -252.663 PRESSAVG: 1303000 -2.84069 2.76353 -3.33274 2.76353 18.2531 12.8529 -3.3327 12.8529 -22.48 GPRESSAVG: 1303000 -2.79219 2.81484 -3.50137 2.92201 18.2636 12.6664 -3.39679 12.8081 -22.3851 TIMING: 1303000 CPU: 3384.77, 0.00259553/step Wall: 3384.77, 0.00259553/step, 6.27038 hours remaining, 205.304688 MB of memory in use. ENERGY: 1303000 635.2552 1791.0740 1742.9546 96.4927 -211780.5375 17883.2937 0.0000 0.0000 34488.3868 -155143.0806 299.1012 -189631.4674 -155047.0387 299.9093 -10.3943 27.3723 559222.1257 -2.3559 -2.3046 PRESSURE: 1304000 86.7271 -86.9252 62.8741 -86.924 51.9993 -61.6852 62.8749 -61.6843 -47.0627 GPRESSURE: 1304000 120.914 -86.339 184.692 -51.0911 4.88624 -122.944 -7.63685 -33.4639 57.3549 PRESSAVG: 1304000 27.4353 11.2627 6.29018 11.2627 -20.7337 -0.859325 6.2902 -0.859371 15.3123 GPRESSAVG: 1304000 27.3365 11.3884 6.16791 11.4573 -20.7141 -1.0222 6.48417 -1.03047 15.3515 TIMING: 1304000 CPU: 3387.37, 0.00259435/step Wall: 3387.37, 0.00259435/step, 6.26679 hours remaining, 205.304688 MB of memory in use. ENERGY: 1304000 582.0646 1754.4003 1761.2924 94.5327 -212307.6893 18272.7049 0.0000 0.0000 34794.5146 -155048.1797 301.7561 -189842.6943 -154956.0272 300.5738 30.5546 61.0518 562018.1932 7.3380 7.3247 LDB: ============= START OF LOAD BALANCING ============== 3391.29 LDB: ============== END OF LOAD BALANCING =============== 3391.29 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3391.29 LDB: ============= START OF LOAD BALANCING ============== 3391.55 LDB: Largest compute 5830 load 0.023097 is 19.3% of average load 0.119627 LDB: Average compute 0.001334 is 1.1% of average load 0.119627 LDB: TIME 3391.56 LOAD: AVG 0.119627 MAX 0.16449 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.637 MB LDB: TIME 3391.56 LOAD: AVG 0.119627 MAX 0.16449 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.84 MB LDB: TIME 3391.56 LOAD: AVG 0.119627 MAX 0.16449 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.84 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3391.56 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3391.56 PRESSURE: 1305000 -384.721 73.6783 24.7323 73.6771 -108.821 -42.4463 24.7313 -42.4468 -264.98 GPRESSURE: 1305000 -340.173 120.655 71.1207 -11.9669 -114.451 -95.7146 77.4077 -11.2066 -191.259 PRESSAVG: 1305000 2.91714 1.68403 10.0989 1.68401 15.6074 -14.4361 10.0988 -14.4361 2.04786 GPRESSAVG: 1305000 2.99654 1.54703 10.3918 1.32661 15.4687 -14.2663 9.86119 -14.408 2.04937 TIMING: 1305000 CPU: 3389.96, 0.00259482/step Wall: 3389.96, 0.00259482/step, 6.26722 hours remaining, 207.367188 MB of memory in use. ENERGY: 1305000 579.7777 1817.0467 1719.2810 104.5812 -211485.3347 17607.7292 0.0000 0.0000 34649.9185 -155007.0003 300.5021 -189656.9188 -154918.3727 300.4963 -252.8405 -215.2946 562243.7593 6.8575 6.8382 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1305000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1305000 WRITING COORDINATES TO RESTART FILE AT STEP 1305000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1305000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1306000 -32.5509 20.5562 -129.415 20.5553 -82.9833 -149.341 -129.416 -149.34 256.625 GPRESSURE: 1306000 74.5062 88.0413 -134.382 62.3097 -70.1514 -139.628 -64.5333 -130.213 231.338 PRESSAVG: 1306000 -19.98 26.9629 -0.869438 26.9629 35.0133 -16.7012 -0.86941 -16.7012 -5.53753 GPRESSAVG: 1306000 -19.9341 27.2633 -1.34069 26.6612 35.2662 -16.5572 -0.223963 -16.3497 -5.73594 TIMING: 1306000 CPU: 3392.56, 0.00260043/step Wall: 3392.56, 0.00260043/step, 6.28003 hours remaining, 207.765625 MB of memory in use. ENERGY: 1306000 587.1872 1824.3227 1727.4743 108.5338 -212269.3547 18259.9753 0.0000 0.0000 34531.5122 -155230.3492 299.4752 -189761.8614 -155132.6485 300.0913 47.0301 78.5643 560743.4902 3.1653 3.1987 PRESSURE: 1307000 -200.466 -157.154 -133.132 -157.154 137.436 81.0535 -133.132 81.0534 -101.843 GPRESSURE: 1307000 -158.657 -202.64 -52.2763 -132.05 118.419 136.552 -127.179 56.0653 -22.1252 PRESSAVG: 1307000 24.5809 1.22727 8.21698 1.2273 2.12184 -1.95889 8.21698 -1.95891 -3.56348 GPRESSAVG: 1307000 24.5783 0.725466 8.06437 1.81174 2.15149 -2.06589 8.38779 -1.92042 -3.49864 TIMING: 1307000 CPU: 3395.14, 0.00257401/step Wall: 3395.14, 0.00257401/step, 6.21551 hours remaining, 207.765625 MB of memory in use. ENERGY: 1307000 611.0277 1800.3908 1734.6230 102.0783 -212715.9888 18433.0587 0.0000 0.0000 34327.3997 -155707.4105 297.7050 -190034.8102 -155609.9244 298.8486 -54.9577 -20.7875 563886.1828 7.7131 7.7437 PRESSURE: 1308000 -405.733 -225.626 -4.62389 -225.627 -127.296 -71.8043 -4.62429 -71.8036 -166.209 GPRESSURE: 1308000 -376.868 -182.285 -1.46905 -169.793 -115.296 -115.938 81.4428 -80.9503 -116.778 PRESSAVG: 1308000 -12.1672 -3.95561 -11.1043 -3.95561 -5.04082 -12.2781 -11.1044 -12.2781 34.4235 GPRESSAVG: 1308000 -12.3558 -3.85832 -10.8988 -4.03708 -5.00363 -11.8634 -11.1518 -12.6015 34.6469 TIMING: 1308000 CPU: 3397.7, 0.0025683/step Wall: 3397.7, 0.0025683/step, 6.20101 hours remaining, 207.765625 MB of memory in use. ENERGY: 1308000 654.8649 1782.7006 1737.9011 107.6342 -212320.0849 18116.5975 0.0000 0.0000 34315.0291 -155605.3575 297.5977 -189920.3866 -155515.4238 298.9962 -233.0793 -202.9805 561971.1615 5.7385 5.7625 LDB: ============= START OF LOAD BALANCING ============== 3401.63 LDB: ============== END OF LOAD BALANCING =============== 3401.63 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3401.63 LDB: ============= START OF LOAD BALANCING ============== 3401.89 LDB: Largest compute 5830 load 0.021941 is 18.3% of average load 0.119700 LDB: Average compute 0.001331 is 1.1% of average load 0.119700 LDB: TIME 3401.89 LOAD: AVG 0.1197 MAX 0.161648 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.734 MB LDB: TIME 3401.89 LOAD: AVG 0.1197 MAX 0.161648 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.941 MB LDB: TIME 3401.89 LOAD: AVG 0.1197 MAX 0.161648 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.941 MB LDB: ============== END OF LOAD BALANCING =============== 3401.89 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3401.9 PRESSURE: 1309000 -95.2339 -96.1281 -44.9624 -96.1279 -98.2673 -101.441 -44.9618 -101.442 -184.894 GPRESSURE: 1309000 -46.5665 -116.214 -100.797 -161.959 -73.5967 -87.2886 -16.5826 -69.7281 -164.176 PRESSAVG: 1309000 -17.4446 19.2993 7.88616 19.2993 -5.4776 -19.6343 7.88616 -19.6343 21.479 GPRESSAVG: 1309000 -17.1026 19.5393 7.90805 19.239 -5.24145 -19.6693 7.4323 -19.5854 20.9757 TIMING: 1309000 CPU: 3400.29, 0.00258376/step Wall: 3400.29, 0.00258376/step, 6.23762 hours remaining, 206.175781 MB of memory in use. ENERGY: 1309000 641.4023 1732.7642 1730.9118 99.7778 -212455.9760 18094.2272 0.0000 0.0000 34521.0244 -155635.8682 299.3842 -190156.8927 -155542.3502 298.7214 -126.1316 -94.7799 559769.3964 -0.4811 -0.4561 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1310000 WRITING COORDINATES TO RESTART FILE AT STEP 1310000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1310000 218.767 20.0693 35.6605 20.0681 28.8485 -144.374 35.6615 -144.373 189.929 GPRESSURE: 1310000 257.513 32.3497 52.0482 -7.08352 57.5992 -113.686 43.4665 -144.729 223.417 PRESSAVG: 1310000 19.538 -11.857 16.2044 -11.857 9.46559 -4.23878 16.2044 -4.23877 -29.4479 GPRESSAVG: 1310000 19.3477 -11.7449 16.0771 -12.0385 9.42709 -4.20592 16.6939 -4.04255 -29.1515 TIMING: 1310000 CPU: 3402.88, 0.00259312/step Wall: 3402.88, 0.00259312/step, 6.2595 hours remaining, 206.378906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1310000 621.3690 1788.4984 1721.6420 97.9779 -213114.9380 18730.6084 0.0000 0.0000 34286.4821 -155868.3602 297.3502 -190154.8422 -155771.5160 298.3635 145.8481 179.5098 561045.0987 -0.1481 -0.1256 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1310000 WRITING VELOCITIES TO RESTART FILE AT STEP 1310000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1311000 73.4243 -3.11561 -80.3863 -3.11692 184.089 -95.808 -80.3857 -95.8067 26.4467 GPRESSURE: 1311000 164.325 75.77 -149.36 -66.792 174.748 -67.2636 -62.6269 -91.7149 72.1004 PRESSAVG: 1311000 9.24744 32.866 2.80579 32.866 9.8339 -24.8739 2.8058 -24.8739 -25.7733 GPRESSAVG: 1311000 9.25682 32.8464 2.99319 32.9912 9.94884 -24.6162 2.64957 -25.1832 -25.9059 TIMING: 1311000 CPU: 3405.47, 0.00259269/step Wall: 3405.47, 0.00259269/step, 6.25775 hours remaining, 206.378906 MB of memory in use. ENERGY: 1311000 589.6233 1799.7919 1747.9611 112.7734 -212638.4391 18447.4634 0.0000 0.0000 34503.8075 -155437.0186 299.2349 -189940.8261 -155345.8025 298.5624 94.6533 137.0579 561637.6638 -2.2306 -2.2334 PRESSURE: 1312000 142.236 -125.58 27.185 -125.58 -0.0773911 88.1352 27.1853 88.1344 293.206 GPRESSURE: 1312000 132.625 -156.004 96.8332 -59.5818 66.3098 134.511 -65.7122 19.1594 333.129 PRESSAVG: 1312000 1.55952 -2.20286 -11.9598 -2.20286 9.00849 -41.0738 -11.9598 -41.0738 -11.6513 GPRESSAVG: 1312000 1.56279 -2.35506 -11.893 -1.74708 9.08109 -41.241 -12.4318 -40.6906 -11.4536 TIMING: 1312000 CPU: 3408.06, 0.00258082/step Wall: 3408.06, 0.00258082/step, 6.22838 hours remaining, 206.378906 MB of memory in use. ENERGY: 1312000 573.0007 1793.4421 1737.1481 101.4390 -212666.1108 18470.2810 0.0000 0.0000 34665.4956 -155325.3043 300.6372 -189990.7999 -155231.8138 299.4014 145.1215 177.3548 560375.4383 -0.3611 -0.2699 LDB: ============= START OF LOAD BALANCING ============== 3411.98 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 3411.98 LDB: =============== DONE WITH MIGRATION ================ 3411.98 LDB: ============= START OF LOAD BALANCING ============== 3412.24 LDB: Largest compute 5830 load 0.022738 is 19.0% of average load 0.119706 LDB: Average compute 0.001334 is 1.1% of average load 0.119706 LDB: TIME 3412.25 LOAD: AVG 0.119706 MAX 0.16495 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.566 MB LDB: TIME 3412.25 LOAD: AVG 0.119706 MAX 0.16495 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.77 MB LDB: TIME 3412.25 LOAD: AVG 0.119706 MAX 0.16495 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.77 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3412.25 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3412.25 PRESSURE: 1313000 -88.4589 180.637 61.3345 180.637 116.184 16.2672 61.3336 16.2668 -12.8869 GPRESSURE: 1313000 -45.9912 170.642 45.2477 213.406 193.239 40.7332 1.80612 11.5896 -22.8179 PRESSAVG: 1313000 6.97553 -6.33528 -7.08867 -6.33531 -10.3032 -13.1214 -7.08869 -13.1214 19.572 GPRESSAVG: 1313000 6.98739 -5.94502 -7.30189 -6.68062 -10.5054 -12.9039 -7.244 -13.3969 19.919 TIMING: 1313000 CPU: 3410.64, 0.002589/step Wall: 3410.64, 0.002589/step, 6.24741 hours remaining, 205.496094 MB of memory in use. ENERGY: 1313000 604.1956 1751.3263 1737.3101 98.3437 -211823.8488 17987.6963 0.0000 0.0000 34509.1375 -155135.8391 299.2811 -189644.9767 -155040.2994 299.6911 4.9461 41.4767 561656.1598 5.4148 5.4670 PRESSURE: 1314000 -157.342 78.2292 46.804 78.2292 138.303 -18.1057 46.8042 -18.106 -154.301 GPRESSURE: 1314000 -144.862 88.8485 87.0361 97.2511 179.242 22.361 105.685 -0.188467 -96.7406 PRESSAVG: 1314000 6.80633 24.122 23.8611 24.122 -13.9212 15.5602 23.8611 15.5602 4.86579 GPRESSAVG: 1314000 6.91434 24.0245 23.5175 24.1732 -13.9743 15.5044 24.3276 15.8236 4.81338 TIMING: 1314000 CPU: 3413.22, 0.0025749/step Wall: 3413.22, 0.0025749/step, 6.21267 hours remaining, 205.699219 MB of memory in use. ENERGY: 1314000 581.7689 1757.8651 1750.3110 88.6875 -211839.9817 18025.1701 0.0000 0.0000 34488.6171 -155147.5621 299.1032 -189636.1792 -155050.7580 299.6255 -57.7801 -20.7870 562222.4526 -0.7497 -0.7489 PRESSURE: 1315000 -155.289 -26.553 -162.274 -26.552 -393.841 160.637 -162.275 160.639 -428.633 GPRESSURE: 1315000 -98.1497 -20.0915 -129.953 -30.3364 -405.351 85.3674 -255.876 103.679 -374.03 PRESSAVG: 1315000 -5.07806 5.22561 -3.71283 5.22561 -0.622493 -8.97195 -3.71281 -8.97197 17.205 GPRESSAVG: 1315000 -5.09962 4.698 -3.53669 5.58308 -0.474005 -9.35722 -3.80683 -8.76327 17.1245 TIMING: 1315000 CPU: 3415.8, 0.00257718/step Wall: 3415.8, 0.00257718/step, 6.21744 hours remaining, 205.699219 MB of memory in use. ENERGY: 1315000 602.3320 1731.3509 1704.2811 88.6732 -211594.2296 17776.7409 0.0000 0.0000 34642.1704 -155048.6811 300.4349 -189690.8515 -154958.7074 300.5400 -325.9213 -292.5104 562126.5679 3.8348 3.8503 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1315000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1315000 WRITING COORDINATES TO RESTART FILE AT STEP 1315000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1315000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1316000 -375.117 129.283 60.1152 129.284 -115.054 -18.8664 60.1162 -18.8663 116.339 GPRESSURE: 1316000 -333.188 141.785 24.6272 31.6797 -62.1571 -36.6692 127.378 -35.5244 136.746 PRESSAVG: 1316000 13.7231 19.914 -8.08743 19.914 -24.1421 21.9561 -8.08745 21.9561 33.6231 GPRESSAVG: 1316000 13.79 20.3231 -7.91251 19.8071 -24.2576 22.609 -7.83634 21.1865 33.6674 TIMING: 1316000 CPU: 3418.49, 0.00269341/step Wall: 3418.49, 0.00269341/step, 6.4971 hours remaining, 205.699219 MB of memory in use. ENERGY: 1316000 623.5495 1833.6876 1717.8057 107.3232 -211916.7749 17909.4531 0.0000 0.0000 34610.1992 -155114.7566 300.1576 -189724.9558 -155030.1206 300.0794 -124.6105 -86.1995 561191.1658 7.7347 7.7333 LDB: ============= START OF LOAD BALANCING ============== 3422.42 LDB: ============== END OF LOAD BALANCING =============== 3422.42 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3422.42 LDB: ============= START OF LOAD BALANCING ============== 3422.68 LDB: Largest compute 5830 load 0.022786 is 19.0% of average load 0.119623 LDB: Average compute 0.001330 is 1.1% of average load 0.119623 LDB: TIME 3422.68 LOAD: AVG 0.119623 MAX 0.163287 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.629 MB LDB: TIME 3422.68 LOAD: AVG 0.119623 MAX 0.163287 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.629 MB LDB: TIME 3422.68 LOAD: AVG 0.119623 MAX 0.163287 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.629 MB LDB: ============== END OF LOAD BALANCING =============== 3422.68 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3422.69 PRESSURE: 1317000 62.3201 -49.7346 -264.365 -49.7348 -41.324 81.3727 -264.365 81.3721 -30.4716 GPRESSURE: 1317000 108.161 5.17761 -286.829 -13.9376 13.8739 115.072 -289.179 7.2735 -29.044 PRESSAVG: 1317000 -10.9187 1.42574 -10.2344 1.42575 -0.620399 -1.36391 -10.2344 -1.36392 4.71498 GPRESSAVG: 1317000 -10.6789 1.50562 -10.0339 1.18731 -0.601399 -1.41389 -10.5008 -1.39176 4.57803 TIMING: 1317000 CPU: 3421.08, 0.00259266/step Wall: 3421.08, 0.00259266/step, 6.25336 hours remaining, 205.421875 MB of memory in use. ENERGY: 1317000 599.3399 1776.5617 1723.1403 106.1230 -212414.3700 18368.2961 0.0000 0.0000 34388.3132 -155452.5958 298.2333 -189840.9090 -155355.8008 299.5686 -3.1585 30.9970 561031.1457 -2.2747 -2.2341 PRESSURE: 1318000 -57.0767 66.7204 162.186 66.7203 -296.258 -83.0088 162.186 -83.0088 -129.352 GPRESSURE: 1318000 -56.4316 91.2404 151.23 43.5163 -236.625 -61.5859 123.093 -188.819 -82.4166 PRESSAVG: 1318000 -40.0183 11.94 12.0698 11.94 8.45984 -3.4006 12.0697 -3.40058 15.0167 GPRESSAVG: 1318000 -40.5385 11.7569 11.6609 11.9317 8.65566 -4.00809 12.0056 -3.56472 15.2196 TIMING: 1318000 CPU: 3423.66, 0.00257938/step Wall: 3423.66, 0.00257938/step, 6.2206 hours remaining, 205.625000 MB of memory in use. ENERGY: 1318000 601.7132 1779.5604 1717.6665 87.8204 -212483.6962 18125.7282 0.0000 0.0000 34671.8573 -155499.3502 300.6923 -190171.2075 -155410.0472 298.7989 -160.8956 -125.1578 561224.9781 -5.5139 -5.5544 PRESSURE: 1319000 179.959 -92.1687 6.46572 -92.1684 73.7881 -40.1251 6.46542 -40.1252 195.377 GPRESSURE: 1319000 194.996 -37.4165 -15.8846 -156.282 109.07 -67.6536 84.1632 -172.406 256.431 PRESSAVG: 1319000 13.741 -20.1411 2.97954 -20.1412 -1.98501 -12.0801 2.97951 -12.0801 1.3323 GPRESSAVG: 1319000 14.1184 -20.082 3.38268 -19.8833 -2.1066 -11.93 2.81713 -11.9584 0.928122 TIMING: 1319000 CPU: 3426.25, 0.00258494/step Wall: 3426.25, 0.00258494/step, 6.23329 hours remaining, 205.625000 MB of memory in use. ENERGY: 1319000 587.4842 1772.9188 1716.4438 106.2981 -212318.4172 18326.9758 0.0000 0.0000 34552.0612 -155256.2352 299.6534 -189808.2964 -155163.3421 299.4250 149.7079 186.8322 560600.5404 4.3628 4.3133 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1320000 WRITING COORDINATES TO RESTART FILE AT STEP 1320000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1320000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1320000 -326.89 69.4732 -162.588 69.4742 -158.885 -82.9398 -162.589 -82.9388 21.7406 GPRESSURE: 1320000 -286.25 5.78216 -122.461 123.642 -78.5847 -53.868 -151.961 -150.113 -1.10219 PRESSAVG: 1320000 -16.9814 -9.7649 -17.6753 -9.76489 8.84716 14.1886 -17.6753 14.1886 5.27442 GPRESSAVG: 1320000 -17.0342 -9.66618 -18.1402 -10.0545 8.88524 14.5708 -17.4069 14.5054 5.40453 TIMING: 1320000 CPU: 3428.84, 0.00259769/step Wall: 3428.84, 0.00259769/step, 6.26333 hours remaining, 205.625000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1320000 613.4074 1828.0545 1731.7596 90.0015 -212209.4146 18096.3848 0.0000 0.0000 34691.4980 -155158.3088 300.8627 -189849.8068 -155059.0858 300.0389 -154.6779 -121.9791 562108.0178 -0.9533 -0.9148 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1320000 LDB: ============= START OF LOAD BALANCING ============== 3432.78 LDB: ============== END OF LOAD BALANCING =============== 3432.78 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3432.78 LDB: ============= START OF LOAD BALANCING ============== 3433.04 LDB: Largest compute 5830 load 0.023412 is 19.6% of average load 0.119668 LDB: Average compute 0.001334 is 1.1% of average load 0.119668 LDB: TIME 3433.04 LOAD: AVG 0.119668 MAX 0.162729 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.449 MB LDB: TIME 3433.04 LOAD: AVG 0.119668 MAX 0.162729 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.516 MB LDB: TIME 3433.04 LOAD: AVG 0.119668 MAX 0.162729 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.516 MB LDB: ============== END OF LOAD BALANCING =============== 3433.04 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3433.05 PRESSURE: 1321000 4.39162 -68.7746 -65.1997 -68.7752 -68.8339 34.6792 -65.2001 34.6782 102.989 GPRESSURE: 1321000 32.8838 -112.82 -75.8331 -85.8708 -20.6734 -23.8142 -18.5573 68.4698 111.918 PRESSAVG: 1321000 -6.89136 -2.9361 1.19144 -2.9361 24.9188 29.8294 1.19144 29.8294 -5.61206 GPRESSAVG: 1321000 -6.81017 -2.90069 1.27491 -2.87398 24.9913 29.6102 1.49533 30.098 -5.7433 TIMING: 1321000 CPU: 3431.44, 0.00259617/step Wall: 3431.44, 0.00259617/step, 6.25892 hours remaining, 206.519531 MB of memory in use. ENERGY: 1321000 615.5996 1759.4461 1742.3240 100.3050 -212390.3030 18222.5974 0.0000 0.0000 34595.1240 -155354.9070 300.0269 -189950.0310 -155257.2833 299.9003 12.8489 41.3761 560313.5148 4.1385 4.1459 PRESSURE: 1322000 120.862 6.02403 -64.9018 6.02453 212.177 121.083 -64.9021 121.083 70.0646 GPRESSURE: 1322000 138.821 76.0853 10.5084 43.7657 251.518 161.537 -94.1268 74.4479 118.207 PRESSAVG: 1322000 -15.686 -17.0584 -25.3379 -17.0584 -16.6265 9.64474 -25.3379 9.64473 26.0479 GPRESSAVG: 1322000 -15.3156 -16.6952 -25.0902 -17.3186 -16.7855 9.98279 -25.8382 9.4124 25.9306 TIMING: 1322000 CPU: 3434.02, 0.00257943/step Wall: 3434.02, 0.00257943/step, 6.21785 hours remaining, 206.867188 MB of memory in use. ENERGY: 1322000 575.4288 1819.9898 1733.9584 97.0617 -212414.9324 18432.3712 0.0000 0.0000 34533.4021 -155222.7205 299.4916 -189756.1225 -155129.0635 299.5447 134.3681 169.5156 561979.9767 -2.0882 -2.0568 PRESSURE: 1323000 -87.2381 -45.5422 62.0975 -45.5417 -379.74 -66.8979 62.0978 -66.8976 -127.264 GPRESSURE: 1323000 -67.787 -122.01 67.3469 45.2412 -351.957 -34.4953 66.2552 -24.5846 -83.8679 PRESSAVG: 1323000 -8.9806 -10.4255 -21.152 -10.4256 17.4439 19.6541 -21.152 19.6541 -1.73214 GPRESSAVG: 1323000 -9.27789 -10.7149 -21.1953 -10.2122 17.6364 19.0056 -21.1972 20.0158 -1.68476 TIMING: 1323000 CPU: 3436.6, 0.00257901/step Wall: 3436.6, 0.00257901/step, 6.21612 hours remaining, 206.937500 MB of memory in use. ENERGY: 1323000 558.8709 1726.0309 1706.8719 98.5774 -212215.7089 17975.2697 0.0000 0.0000 34434.0098 -155716.0784 298.6296 -190150.0882 -155617.2495 298.9005 -198.0807 -167.8707 561964.6216 2.2437 2.2246 PRESSURE: 1324000 -59.1378 150.682 166.281 150.681 -69.5941 -81.4138 166.281 -81.4133 329.772 GPRESSURE: 1324000 -56.1501 130.04 38.8462 63.7386 -29.9441 -119.542 174.031 27.5841 377.848 PRESSAVG: 1324000 2.92896 -12.0982 -13.319 -12.0982 -22.0846 13.5031 -13.3191 13.5031 17.1866 GPRESSAVG: 1324000 3.17207 -11.7177 -13.6292 -12.13 -22.2807 13.2314 -13.6307 13.6832 17.3411 TIMING: 1324000 CPU: 3439.18, 0.00257642/step Wall: 3439.18, 0.00257642/step, 6.20917 hours remaining, 206.937500 MB of memory in use. ENERGY: 1324000 613.1645 1800.8717 1729.8913 101.1235 -212477.4804 18293.3549 0.0000 0.0000 34550.2464 -155388.8280 299.6377 -189939.0744 -155295.0546 298.4208 67.0135 97.2514 560454.5329 -0.6563 -0.5892 LDB: ============= START OF LOAD BALANCING ============== 3443.1 LDB: ============== END OF LOAD BALANCING =============== 3443.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3443.1 LDB: ============= START OF LOAD BALANCING ============== 3443.36 LDB: Largest compute 5840 load 0.022199 is 18.6% of average load 0.119631 LDB: Average compute 0.001336 is 1.1% of average load 0.119631 LDB: TIME 3443.37 LOAD: AVG 0.119631 MAX 0.160624 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.234 MB LDB: TIME 3443.37 LOAD: AVG 0.119631 MAX 0.160624 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.234 MB LDB: TIME 3443.37 LOAD: AVG 0.119631 MAX 0.160624 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.234 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3443.37 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3443.37 PRESSURE: 1325000 -78.4337 -143.899 -23.6188 -143.9 -87.5654 79.9967 -23.6179 79.9968 -217.972 GPRESSURE: 1325000 -6.09576 -115.878 -30.5923 -162.775 -72.3246 227.623 -45.1859 -60.4454 -194.19 PRESSAVG: 1325000 -10.0329 27.4311 -19.9998 27.431 -10.5491 -47.9202 -19.9998 -47.9202 18.948 GPRESSAVG: 1325000 -10.4089 27.2034 -20.1625 27.5257 -10.3523 -47.2764 -19.7584 -48.2857 19.1455 TIMING: 1325000 CPU: 3441.77, 0.00259433/step Wall: 3441.77, 0.00259433/step, 6.25161 hours remaining, 207.097656 MB of memory in use. ENERGY: 1325000 608.8737 1780.1402 1703.5607 102.7524 -212405.3755 18284.1328 0.0000 0.0000 34380.3770 -155545.5387 298.1645 -189925.9158 -155440.3114 299.0328 -127.9904 -90.8700 562682.2535 -0.5447 -0.5386 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1325000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1325000 WRITING COORDINATES TO RESTART FILE AT STEP 1325000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1325000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1326000 201.302 1.06287 91.4187 1.06179 -166.206 -9.07694 91.419 -9.0774 -116.033 GPRESSURE: 1326000 216.392 14.7693 42.3005 38.7221 -135.524 -71.6192 100.312 -31.4356 -74.4849 PRESSAVG: 1326000 32.3422 -6.08236 -9.46831 -6.08236 -31.1182 8.66775 -9.4683 8.66776 14.6277 GPRESSAVG: 1326000 32.5288 -5.82221 -8.89682 -6.13604 -31.1887 8.90418 -9.40795 8.70187 14.3558 TIMING: 1326000 CPU: 3444.37, 0.00259725/step Wall: 3444.37, 0.00259725/step, 6.25792 hours remaining, 207.496094 MB of memory in use. ENERGY: 1326000 570.2091 1800.8155 1700.6011 103.0040 -212515.3317 18249.3049 0.0000 0.0000 34239.7111 -155851.6860 296.9445 -190091.3972 -155754.2763 298.5696 -26.9792 2.1275 561339.9261 5.2839 5.2320 PRESSURE: 1327000 -5.0383 -114.193 -11.1587 -114.192 -266.291 -141.421 -11.1578 -141.421 6.52415 GPRESSURE: 1327000 56.4344 -80.742 -90.0749 -96.9103 -235.596 -191.443 68.1387 -163.689 21.4495 PRESSAVG: 1327000 29.8172 6.37713 10.5138 6.37715 -17.1479 -0.999424 10.5138 -0.999412 -33.8314 GPRESSAVG: 1327000 29.8502 6.76594 10.3061 6.22921 -17.1614 -1.23592 10.6794 -0.92054 -33.9508 TIMING: 1327000 CPU: 3446.94, 0.00257242/step Wall: 3446.94, 0.00257242/step, 6.19738 hours remaining, 207.496094 MB of memory in use. ENERGY: 1327000 624.6966 1817.5648 1714.4614 105.4766 -212739.9094 18357.0106 0.0000 0.0000 34295.0891 -155825.6103 297.4248 -190120.6994 -155742.7141 297.7623 -88.2684 -52.5706 560629.8544 -7.0540 -7.0873 PRESSURE: 1328000 35.6775 -107.726 54.4132 -107.726 64.5558 74.3195 54.4138 74.3183 -62.6426 GPRESSURE: 1328000 95.5896 -170.979 42.095 -111.517 98.5646 28.5359 50.5959 54.5731 -69.1969 PRESSAVG: 1328000 19.437 6.87081 -20.8267 6.8708 -12.458 -1.27336 -20.8267 -1.27335 2.37332 GPRESSAVG: 1328000 19.6425 6.68151 -20.9656 6.90327 -12.673 -1.34226 -21.5133 -1.34491 2.5348 TIMING: 1328000 CPU: 3449.52, 0.00257855/step Wall: 3449.52, 0.00257855/step, 6.21145 hours remaining, 207.496094 MB of memory in use. ENERGY: 1328000 599.1699 1845.3076 1711.4442 94.1411 -212757.1994 18297.3746 0.0000 0.0000 34518.5987 -155691.1633 299.3632 -190209.7620 -155594.3184 297.9689 12.5303 41.6524 561396.0690 3.1174 3.1681 LDB: ============= START OF LOAD BALANCING ============== 3453.45 LDB: ============== END OF LOAD BALANCING =============== 3453.45 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3453.45 LDB: ============= START OF LOAD BALANCING ============== 3453.71 LDB: Largest compute 5830 load 0.022703 is 19.0% of average load 0.119684 LDB: Average compute 0.001341 is 1.1% of average load 0.119684 LDB: TIME 3453.71 LOAD: AVG 0.119684 MAX 0.163427 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.441 MB LDB: TIME 3453.71 LOAD: AVG 0.119684 MAX 0.163427 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.465 MB LDB: TIME 3453.71 LOAD: AVG 0.119684 MAX 0.163427 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.465 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3453.71 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3453.72 PRESSURE: 1329000 -107.96 60.3373 -203.37 60.3371 -227.468 6.7682 -203.371 6.76816 -193.845 GPRESSURE: 1329000 -92.1196 2.12933 -250.63 137.362 -195.458 21.96 -235.724 70.2018 -159.765 PRESSAVG: 1329000 10.4201 -38.8991 5.86798 -38.8992 -31.8484 -23.42 5.86799 -23.42 36.0847 GPRESSAVG: 1329000 10.0087 -38.9611 6.03032 -38.7152 -31.8383 -23.0916 5.98763 -23.2012 36.1036 TIMING: 1329000 CPU: 3452.12, 0.00259811/step Wall: 3452.12, 0.00259811/step, 6.25785 hours remaining, 205.503906 MB of memory in use. ENERGY: 1329000 599.5273 1800.0464 1723.4749 120.6010 -212442.5150 18038.9537 0.0000 0.0000 34300.4036 -155859.5080 297.4709 -190159.9117 -155766.6038 298.4203 -176.4243 -149.1143 562455.0232 4.8855 4.7580 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1330000 WRITING COORDINATES TO RESTART FILE AT STEP 1330000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1330000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1330000 193.343 71.3654 72.5092 71.3664 132.467 8.65736 72.5075 8.65748 -275.433 GPRESSURE: 1330000 191.461 51.1042 108.089 -15.9128 195.166 45.7714 38.9424 47.3946 -239.528 PRESSAVG: 1330000 21.3471 16.6173 -15.8292 16.6173 -20.5592 2.32768 -15.8292 2.32767 -4.91482 GPRESSAVG: 1330000 21.3088 16.1173 -16.325 16.7917 -20.3552 2.41293 -16.0759 2.51511 -4.85576 TIMING: 1330000 CPU: 3454.8, 0.00268704/step Wall: 3454.8, 0.00268704/step, 6.47129 hours remaining, 205.632812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1330000 615.5623 1816.8617 1724.7434 96.6978 -212662.2039 18377.7540 0.0000 0.0000 34377.2335 -155653.3511 298.1372 -190030.5847 -155561.9072 298.0916 16.7928 49.0332 561378.3295 -1.3756 -1.3007 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1330000 PRESSURE: 1331000 92.4301 -87.3418 -168.158 -87.3413 72.0991 -23.8886 -168.158 -23.8884 -115.423 GPRESSURE: 1331000 113.62 -102.922 -230.899 -78.3035 124.66 -36.2152 -190.709 -8.75305 -95.4065 PRESSAVG: 1331000 -3.22834 5.47262 -13.1045 5.47264 9.81117 9.9359 -13.1045 9.93592 10.6577 GPRESSAVG: 1331000 -2.91026 6.11357 -12.7915 4.6475 9.90874 9.40944 -12.6726 9.68248 10.323 TIMING: 1331000 CPU: 3457.39, 0.00258709/step Wall: 3457.39, 0.00258709/step, 6.22985 hours remaining, 205.636719 MB of memory in use. ENERGY: 1331000 598.4253 1802.5055 1713.0396 106.1739 -212726.4250 18513.0522 0.0000 0.0000 34649.4656 -155343.7628 300.4981 -189993.2284 -155255.7646 298.5980 16.3687 47.6243 561783.3745 5.7468 5.7738 PRESSURE: 1332000 238.123 96.6741 120.438 96.6727 -16.0879 1.85306 120.438 1.85332 36.0299 GPRESSURE: 1332000 241.404 148.726 126.095 37.1897 -12.1895 -36.7917 160.495 57.0657 140.839 PRESSAVG: 1332000 28.9084 -6.36357 12.5682 -6.36358 -13.9703 7.74757 12.5682 7.74759 -5.42903 GPRESSAVG: 1332000 28.7206 -6.53076 12.7785 -6.01814 -13.8599 8.11237 12.4228 7.8425 -5.15905 TIMING: 1332000 CPU: 3459.97, 0.00258451/step Wall: 3459.97, 0.00258451/step, 6.22291 hours remaining, 205.675781 MB of memory in use. ENERGY: 1332000 534.9213 1756.6282 1716.4241 96.1321 -212845.7627 18358.1109 0.0000 0.0000 34737.6576 -155645.8886 301.2630 -190383.5462 -155558.4555 298.7617 86.0216 123.3511 560012.1635 3.1697 3.2339 LDB: ============= START OF LOAD BALANCING ============== 3463.9 LDB: ============== END OF LOAD BALANCING =============== 3463.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3463.91 LDB: ============= START OF LOAD BALANCING ============== 3464.17 LDB: Largest compute 5830 load 0.024312 is 20.3% of average load 0.119614 LDB: Average compute 0.001337 is 1.1% of average load 0.119614 LDB: TIME 3464.17 LOAD: AVG 0.119614 MAX 0.165523 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.785 MB LDB: TIME 3464.17 LOAD: AVG 0.119614 MAX 0.165523 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.98 MB LDB: TIME 3464.17 LOAD: AVG 0.119614 MAX 0.165523 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.98 MB LDB: ============== END OF LOAD BALANCING =============== 3464.17 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3464.18 PRESSURE: 1333000 178.226 31.861 75.106 31.862 -102.375 -27.052 75.1064 -27.0527 -139.94 GPRESSURE: 1333000 245.792 73.2266 20.3153 57.8737 -95.4035 18.9663 65.5553 -72.6544 -105.724 PRESSAVG: 1333000 -7.50202 -21.0956 5.333 -21.0956 1.43874 15.5389 5.333 15.5389 16.33 GPRESSAVG: 1333000 -7.2078 -20.8905 5.12405 -21.0825 1.28432 15.3251 5.04591 15.4549 16.2801 TIMING: 1333000 CPU: 3462.57, 0.00259996/step Wall: 3462.57, 0.00259996/step, 6.25941 hours remaining, 207.191406 MB of memory in use. ENERGY: 1333000 576.0448 1785.6126 1736.7462 108.9149 -212352.8941 18274.6383 0.0000 0.0000 34439.0985 -155431.8387 298.6737 -189870.9373 -155332.5248 298.4480 -21.3629 14.8882 560655.0017 3.4222 3.4522 PRESSURE: 1334000 -99.0449 -162.584 83.5161 -162.585 -260.419 1.33939 83.5169 1.34033 86.1963 GPRESSURE: 1334000 -111.961 -108.138 86.7817 -161.245 -208.671 19.8836 110.699 1.34522 141.319 PRESSAVG: 1334000 0.950441 11.5734 -25.6627 11.5733 5.88326 5.84078 -25.6628 5.84076 -16.2451 GPRESSAVG: 1334000 0.796508 11.297 -25.8346 11.9307 5.77671 5.65572 -25.1373 6.16782 -16.2541 TIMING: 1334000 CPU: 3465.16, 0.00258143/step Wall: 3465.16, 0.00258143/step, 6.21408 hours remaining, 207.531250 MB of memory in use. ENERGY: 1334000 620.7854 1805.9820 1696.3789 103.9020 -212472.7738 18334.0435 0.0000 0.0000 34290.0211 -155621.6607 297.3808 -189911.6818 -155526.8095 298.7307 -91.0892 -59.7712 563025.1520 -3.1371 -3.2270 PRESSURE: 1335000 -82.5434 -3.36887 -194.798 -3.36927 -367.995 -144.354 -194.798 -144.355 35.9257 GPRESSURE: 1335000 -54.9964 48.4504 -116.894 7.14808 -300.995 -109.832 -224.224 -122.651 53.1207 PRESSAVG: 1335000 -18.0447 6.68931 -16.7624 6.68931 0.287958 8.0795 -16.7624 8.07945 19.0939 GPRESSAVG: 1335000 -18.1967 6.7841 -16.9643 6.32975 0.11603 8.26551 -17.1882 7.677 19.383 TIMING: 1335000 CPU: 3467.74, 0.00258232/step Wall: 3467.74, 0.00258232/step, 6.21549 hours remaining, 207.519531 MB of memory in use. ENERGY: 1335000 616.9429 1809.8525 1707.6811 108.5142 -212672.0093 18169.5451 0.0000 0.0000 34488.2793 -155771.1942 299.1002 -190259.4735 -155682.5883 298.0038 -138.2041 -100.9569 563438.9438 0.4457 0.4341 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1335000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1335000 WRITING COORDINATES TO RESTART FILE AT STEP 1335000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1335000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1336000 -90.9721 -35.2691 -9.09356 -35.269 53.5645 -102.998 -9.09346 -102.997 16.2406 GPRESSURE: 1336000 -22.1106 -51.36 -59.1218 -37.4153 70.5758 -74.8869 -29.4236 -100.86 20.4376 PRESSAVG: 1336000 -2.58172 -0.444474 9.55691 -0.444462 -13.329 7.56564 9.55693 7.56561 7.39696 GPRESSAVG: 1336000 -2.63331 -0.476434 9.45425 -0.504542 -13.4552 7.79437 9.85235 7.38735 7.36284 TIMING: 1336000 CPU: 3470.34, 0.00259869/step Wall: 3470.34, 0.00259869/step, 6.25417 hours remaining, 207.667969 MB of memory in use. ENERGY: 1336000 602.3032 1854.7218 1713.3873 103.6360 -212304.4485 18166.0073 0.0000 0.0000 34494.3953 -155369.9975 299.1533 -189864.3929 -155282.5841 298.6439 -7.0557 22.9676 561624.8371 -2.8379 -2.9086 LDB: ============= START OF LOAD BALANCING ============== 3474.26 LDB: ============== END OF LOAD BALANCING =============== 3474.26 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3474.27 LDB: ============= START OF LOAD BALANCING ============== 3474.52 LDB: Largest compute 5830 load 0.022780 is 19.0% of average load 0.119728 LDB: Average compute 0.001332 is 1.1% of average load 0.119728 LDB: TIME 3474.53 LOAD: AVG 0.119728 MAX 0.159481 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.316 MB LDB: TIME 3474.53 LOAD: AVG 0.119728 MAX 0.159481 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.344 MB LDB: TIME 3474.53 LOAD: AVG 0.119728 MAX 0.159481 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.344 MB LDB: ============== END OF LOAD BALANCING =============== 3474.53 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3474.53 PRESSURE: 1337000 -114.224 -36.9628 144.826 -36.9628 294.649 20.5413 144.827 20.5416 42.0842 GPRESSURE: 1337000 -115.126 -150.922 162.047 33.0087 317.137 38.6489 123.306 33.5724 120.491 PRESSAVG: 1337000 -9.89387 -6.91298 -10.7137 -6.91295 -2.44386 28.6094 -10.7137 28.6095 23.5785 GPRESSAVG: 1337000 -10.0731 -6.64213 -10.5975 -6.728 -2.33482 28.5144 -10.6605 28.9051 23.659 TIMING: 1337000 CPU: 3472.93, 0.00259092/step Wall: 3472.93, 0.00259092/step, 6.23475 hours remaining, 206.742188 MB of memory in use. ENERGY: 1337000 606.2548 1811.7473 1748.6626 103.0865 -212243.5675 18325.3389 0.0000 0.0000 34502.1536 -155146.3239 299.2206 -189648.4775 -155055.6163 299.7399 74.1700 107.5006 562182.5484 3.7469 3.7504 PRESSURE: 1338000 -168.045 -52.9125 -0.458149 -52.9128 118.179 9.56166 -0.456953 9.56162 255.86 GPRESSURE: 1338000 -118.585 -17.752 8.53833 30.4603 155.97 45.3054 21.6802 5.2314 269.942 PRESSAVG: 1338000 -19.7971 9.89678 2.01173 9.89678 -5.612 -12.8295 2.01178 -12.8296 24.9455 GPRESSAVG: 1338000 -20.1222 9.93435 2.16374 9.40352 -5.69468 -12.9464 1.83509 -13.1195 24.9058 TIMING: 1338000 CPU: 3475.51, 0.00258169/step Wall: 3475.51, 0.00258169/step, 6.21183 hours remaining, 206.867188 MB of memory in use. ENERGY: 1338000 623.5616 1799.8896 1734.2246 105.1432 -212295.1512 18426.0620 0.0000 0.0000 34452.1470 -155154.1231 298.7869 -189606.2700 -155063.1268 299.8710 68.6645 102.4420 562695.9475 -0.1545 -0.3037 PRESSURE: 1339000 24.6444 -74.7125 14.6091 -74.714 242.716 -49.6712 14.6092 -49.672 -70.0339 GPRESSURE: 1339000 29.339 -171.913 1.05338 -18.9041 321.211 -29.9843 78.0082 -73.1668 -65.9636 PRESSAVG: 1339000 -15.75 5.85947 10.3571 5.85945 8.0708 -1.51865 10.3571 -1.51863 14.6156 GPRESSAVG: 1339000 -15.6084 6.30913 10.7168 6.36519 7.84254 -2.0341 10.0761 -1.1204 14.894 TIMING: 1339000 CPU: 3478.09, 0.0025823/step Wall: 3478.09, 0.0025823/step, 6.21258 hours remaining, 206.867188 MB of memory in use. ENERGY: 1339000 595.9644 1808.4633 1741.1679 95.4868 -211973.6067 18289.5493 0.0000 0.0000 34770.5230 -154672.4520 301.5480 -189442.9750 -154573.7127 300.4358 65.7754 94.8622 563154.2837 2.3121 2.3760 PRESSURE: 1340000 -308.841 16.7839 -40.2829 16.7838 -155.065 116.753 -40.282 116.751 -269.361 GPRESSURE: 1340000 -279.531 -22.5599 -35.2472 56.3576 -82.1617 144.292 -91.2633 39.4181 -268.134 PRESSAVG: 1340000 -18.5163 3.05062 -1.44671 3.05057 16.2801 -13.2267 -1.44671 -13.2267 2.17113 GPRESSAVG: 1340000 -18.671 2.77971 -1.90109 2.9409 16.6391 -13.1321 -1.52432 -13.5858 2.05475 TIMING: 1340000 CPU: 3480.68, 0.00258913/step Wall: 3480.68, 0.00258913/step, 6.22829 hours remaining, 206.867188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1340000 627.3305 1752.1795 1732.1531 95.8349 -211920.5259 18015.6884 0.0000 0.0000 34575.6842 -155121.6552 299.8583 -189697.3394 -155033.6521 300.8557 -244.4223 -209.9423 563968.7646 -0.0217 0.0076 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1340000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1340000 WRITING COORDINATES TO RESTART FILE AT STEP 1340000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1340000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 3484.63 LDB: ============== END OF LOAD BALANCING =============== 3484.63 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3484.63 LDB: ============= START OF LOAD BALANCING ============== 3484.89 LDB: Largest compute 5830 load 0.023066 is 19.3% of average load 0.119552 LDB: Average compute 0.001333 is 1.1% of average load 0.119552 LDB: TIME 3484.89 LOAD: AVG 0.119552 MAX 0.163338 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.324 MB LDB: TIME 3484.89 LOAD: AVG 0.119552 MAX 0.163338 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.461 MB LDB: TIME 3484.89 LOAD: AVG 0.119552 MAX 0.163338 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.461 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3484.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3484.9 PRESSURE: 1341000 25.3127 27.2229 -126.099 27.2237 -246.451 -68.2761 -126.1 -68.277 -219.936 GPRESSURE: 1341000 73.2373 55.5903 -204.193 55.481 -228.393 -155.155 -89.266 -85.3451 -198.032 PRESSAVG: 1341000 15.0075 -0.210494 -18.4573 -0.210492 21.8325 -27.3138 -18.4572 -27.3137 -17.9168 GPRESSAVG: 1341000 15.1989 -0.562038 -18.4482 0.378212 21.5603 -27.6977 -18.1631 -26.71 -17.8159 TIMING: 1341000 CPU: 3483.29, 0.00261302/step Wall: 3483.29, 0.00261302/step, 6.28505 hours remaining, 209.035156 MB of memory in use. ENERGY: 1341000 609.7260 1739.0048 1737.8421 87.0964 -212285.5680 18194.4904 0.0000 0.0000 34601.7594 -155315.6489 300.0844 -189917.4083 -155224.9603 300.3395 -147.0248 -117.7290 563000.4748 6.3077 6.3144 PRESSURE: 1342000 -93.6236 38.3533 140.657 38.3537 -73.0875 -33.1675 140.656 -33.1668 260.73 GPRESSURE: 1342000 -53.2228 20.1816 124.197 64.0229 -32.0898 -51.5661 158.486 -65.665 275.275 PRESSAVG: 1342000 -28.3187 1.10925 -10.9544 1.10928 4.36546 8.00896 -10.9544 8.00894 20.047 GPRESSAVG: 1342000 -28.2822 1.10498 -10.7219 0.869154 4.64313 8.5051 -11.1286 7.50723 19.9984 TIMING: 1342000 CPU: 3485.87, 0.00257769/step Wall: 3485.87, 0.00257769/step, 6.19935 hours remaining, 209.238281 MB of memory in use. ENERGY: 1342000 620.5710 1789.5340 1751.7404 107.8975 -212525.0012 18418.0395 0.0000 0.0000 34676.0331 -155161.1856 300.7285 -189837.2187 -155071.5759 299.4387 31.3397 63.3208 562690.6330 -1.3021 -1.2136 PRESSURE: 1343000 99.0771 47.7364 132.677 47.7371 19.2311 -27.8313 132.678 -27.8326 -142.03 GPRESSURE: 1343000 137.487 50.4155 179.884 53.7575 36.1646 -2.14428 62.4572 -21.0844 -87.8441 PRESSAVG: 1343000 21.5013 -24.9154 31.9345 -24.9154 24.649 4.42627 31.9345 4.42626 -25.0607 GPRESSAVG: 1343000 21.7302 -24.8013 31.5748 -24.9965 24.389 4.19137 31.993 4.5324 -25.0819 TIMING: 1343000 CPU: 3488.45, 0.00257927/step Wall: 3488.45, 0.00257927/step, 6.20242 hours remaining, 209.238281 MB of memory in use. ENERGY: 1343000 614.6159 1756.4800 1749.6202 88.7728 -212563.7857 18416.9780 0.0000 0.0000 34607.4495 -155329.8692 300.1337 -189937.3188 -155235.9744 299.5090 -7.9072 28.6026 561535.0400 7.0298 7.0124 PRESSURE: 1344000 282.295 84.7165 -30.9572 84.7178 -42.6238 116.87 -30.9563 116.87 250.116 GPRESSURE: 1344000 298.088 40.8266 40.6196 73.9813 14.8339 125.367 1.97312 65.3634 280.071 PRESSAVG: 1344000 -21.89 8.98944 3.35959 8.98941 16.8184 10.3282 3.35959 10.3282 0.959696 GPRESSAVG: 1344000 -21.9122 9.44768 3.74967 9.22822 17.1039 10.1981 3.20238 10.4107 0.959493 TIMING: 1344000 CPU: 3491.04, 0.00258616/step Wall: 3491.04, 0.00258616/step, 6.21827 hours remaining, 209.238281 MB of memory in use. ENERGY: 1344000 592.2181 1820.1091 1704.7367 105.0849 -212532.7444 18445.9138 0.0000 0.0000 34500.4779 -155364.2037 299.2060 -189864.6817 -155271.2896 299.6118 163.2624 197.6642 561778.8721 -1.3707 -1.2829 LDB: ============= START OF LOAD BALANCING ============== 3494.96 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 3494.97 LDB: =============== DONE WITH MIGRATION ================ 3494.97 LDB: ============= START OF LOAD BALANCING ============== 3495.22 LDB: Largest compute 5840 load 0.022317 is 18.6% of average load 0.119674 LDB: Average compute 0.001333 is 1.1% of average load 0.119674 LDB: TIME 3495.23 LOAD: AVG 0.119674 MAX 0.160484 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.898 MB LDB: TIME 3495.23 LOAD: AVG 0.119674 MAX 0.160484 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.051 MB LDB: TIME 3495.23 LOAD: AVG 0.119674 MAX 0.160484 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.051 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3495.23 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3495.24 PRESSURE: 1345000 100.684 41.1936 89.6686 41.1932 146.86 77.2493 89.6678 77.2485 160.593 GPRESSURE: 1345000 132.457 -33.9973 94.9916 71.3935 204.707 133.048 38.2389 14.4714 168.262 PRESSAVG: 1345000 -9.83609 -10.0234 9.39533 -10.0234 18.7828 32.3552 9.39534 32.3552 -14.9057 GPRESSAVG: 1345000 -9.65695 -10.2242 9.3637 -9.9457 18.6071 32.5925 9.7719 32.2786 -14.8627 TIMING: 1345000 CPU: 3493.64, 0.00259832/step Wall: 3493.64, 0.00259832/step, 6.2468 hours remaining, 208.113281 MB of memory in use. ENERGY: 1345000 627.5154 1807.8841 1731.4696 93.6075 -212635.1895 18463.0863 0.0000 0.0000 34605.3860 -155306.2406 300.1159 -189911.6266 -155214.4559 298.6243 136.0455 168.4754 562364.4688 -1.9863 -1.9709 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1345000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1345000 WRITING COORDINATES TO RESTART FILE AT STEP 1345000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1345000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1346000 -55.8855 28.9455 70.8013 28.9453 -127.77 -46.2208 70.8006 -46.2209 -273.86 GPRESSURE: 1346000 -59.5719 -58.4909 119.096 53.5364 -72.2317 -43.7929 42.3391 -56.148 -221.454 PRESSAVG: 1346000 8.94897 1.44783 14.3656 1.44777 -23.6087 8.9047 14.3656 8.9047 16.3512 GPRESSAVG: 1346000 8.99493 1.57922 14.2147 1.21155 -23.3976 8.98303 14.6735 8.93474 16.2218 TIMING: 1346000 CPU: 3496.28, 0.0026476/step Wall: 3496.28, 0.0026476/step, 6.36453 hours remaining, 208.316406 MB of memory in use. ENERGY: 1346000 599.3339 1805.5644 1741.7952 105.3019 -211810.8664 18071.3815 0.0000 0.0000 34493.5653 -154993.9242 299.1461 -189487.4895 -154900.9268 299.2510 -152.5051 -117.7525 564131.8147 0.5638 0.6064 PRESSURE: 1347000 -179.282 -247.172 -14.5647 -247.174 -129.683 13.3074 -14.565 13.3091 -192.774 GPRESSURE: 1347000 -171.897 -230.434 38.7588 -226.321 -110.348 18.1237 -32.4253 59.9097 -116.115 PRESSAVG: 1347000 -26.1917 -2.88216 9.89845 -2.88217 -1.11848 8.50364 9.89849 8.50368 14.4831 GPRESSAVG: 1347000 -26.5861 -2.81847 9.63492 -3.12158 -1.07617 8.72612 9.78817 9.04982 14.9644 TIMING: 1347000 CPU: 3498.86, 0.00257971/step Wall: 3498.86, 0.00257971/step, 6.20062 hours remaining, 208.316406 MB of memory in use. ENERGY: 1347000 608.2250 1745.4723 1706.7800 104.0585 -211569.7649 17991.1424 0.0000 0.0000 34555.6627 -154858.4241 299.6846 -189414.0868 -154770.4378 300.4070 -167.2465 -132.7867 563673.2236 -4.2757 -4.2326 PRESSURE: 1348000 173.449 -28.4352 23.2755 -28.4352 39.1388 -170.153 23.2764 -170.154 42.8953 GPRESSURE: 1348000 188.303 53.5874 -7.27435 -119.499 52.454 -170.073 80.3211 -66.8391 117.589 PRESSAVG: 1348000 -0.0430561 3.88841 6.28199 3.88842 -35.4928 -9.52679 6.28194 -9.52679 20.8143 GPRESSAVG: 1348000 0.325904 3.37992 6.46931 3.93097 -35.5044 -9.90767 6.05078 -9.56136 20.4693 TIMING: 1348000 CPU: 3501.43, 0.00256987/step Wall: 3501.43, 0.00256987/step, 6.17625 hours remaining, 208.316406 MB of memory in use. ENERGY: 1348000 608.9439 1845.4332 1727.5846 99.1750 -212494.9820 18396.8563 0.0000 0.0000 34733.9650 -155083.0241 301.2310 -189816.9890 -154996.6867 299.7180 85.1609 119.4486 561085.1188 -4.9072 -4.9031 LDB: ============= START OF LOAD BALANCING ============== 3505.36 LDB: ============== END OF LOAD BALANCING =============== 3505.36 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3505.36 LDB: ============= START OF LOAD BALANCING ============== 3505.62 LDB: Largest compute 5830 load 0.023260 is 19.4% of average load 0.119627 LDB: Average compute 0.001333 is 1.1% of average load 0.119627 LDB: TIME 3505.62 LOAD: AVG 0.119627 MAX 0.161949 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.434 MB LDB: TIME 3505.62 LOAD: AVG 0.119627 MAX 0.161949 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.57 MB LDB: TIME 3505.62 LOAD: AVG 0.119627 MAX 0.161949 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.57 MB LDB: ============== END OF LOAD BALANCING =============== 3505.62 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3505.63 PRESSURE: 1349000 -106.157 28.5539 90.7976 28.5544 -85.5211 -36.0156 90.7979 -36.0174 -127.95 GPRESSURE: 1349000 -44.1555 8.87921 -25.9487 52.3778 -68.5859 -84.7885 122.37 -32.9288 -134.903 PRESSAVG: 1349000 -1.29005 1.14944 50.0784 1.14944 19.333 13.8775 50.0784 13.8774 -5.06645 GPRESSAVG: 1349000 -1.46036 1.31087 50.1755 0.557867 19.0888 13.6026 49.7399 13.4398 -4.86383 TIMING: 1349000 CPU: 3504.02, 0.00259215/step Wall: 3504.02, 0.00259215/step, 6.22907 hours remaining, 205.992188 MB of memory in use. ENERGY: 1349000 589.0084 1750.1367 1720.4245 98.2713 -212104.8727 18142.1304 0.0000 0.0000 34469.7298 -155335.1715 298.9394 -189804.9014 -155240.6793 299.6981 -106.5430 -82.5481 564354.3493 4.3255 4.2549 PRESSURE: 1350000 -83.7311 -129.33 -3.71321 -129.329 -37.6187 87.3733 -3.71298 87.3744 117.165 GPRESSURE: 1350000 57.2422 -32.576 -36.1992 -174.977 -28.8383 48.4344 77 161.146 77.5047 PRESSAVG: 1350000 -21.9878 4.47258 -29.27 4.4726 22.7157 10.4424 -29.27 10.4424 -9.27274 GPRESSAVG: 1350000 -22.2818 4.34658 -29.5575 4.54377 22.9585 10.6731 -29.0595 10.4016 -9.33831 TIMING: 1350000 CPU: 3506.61, 0.00258206/step Wall: 3506.61, 0.00258206/step, 6.20412 hours remaining, 206.214844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1350000 621.1548 1777.7996 1735.4953 100.2558 -212053.9232 18066.4227 0.0000 0.0000 34626.1203 -155126.6748 300.2957 -189752.7950 -155037.7743 299.2329 -1.3949 35.3029 560004.3846 -2.8483 -2.8872 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1350000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1350000 WRITING COORDINATES TO RESTART FILE AT STEP 1350000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1350000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1351000 -169.686 -229.713 105.924 -229.712 -23.5324 -67.7885 105.924 -67.788 29.2728 GPRESSURE: 1351000 -123.649 -226.645 -55.4732 -202.93 -27.364 -146.023 199.959 1.56878 87.6044 PRESSAVG: 1351000 8.54972 -12.6256 -27.2319 -12.6256 -4.08633 -16.7475 -27.2319 -16.7476 -5.99699 GPRESSAVG: 1351000 8.46556 -12.9818 -27.1505 -12.0859 -4.09087 -16.9876 -26.9713 -16.7024 -6.1474 TIMING: 1351000 CPU: 3509.2, 0.00259647/step Wall: 3509.2, 0.00259647/step, 6.23801 hours remaining, 206.214844 MB of memory in use. ENERGY: 1351000 588.3050 1799.2220 1723.3686 111.1313 -212137.4043 18247.8892 0.0000 0.0000 34305.4004 -155362.0878 297.5142 -189667.4882 -155272.1169 299.2491 -54.6487 -21.1362 563193.0430 -0.5112 -0.5909 PRESSURE: 1352000 -190.848 84.9071 -24.0355 84.9068 -159.531 39.1434 -24.0361 39.1433 -20.765 GPRESSURE: 1352000 -157.777 79.7297 -47.0644 104.372 -139.847 36.4224 -63.738 -33.7322 22.2386 PRESSAVG: 1352000 -19.401 -5.38248 2.81348 -5.38249 -2.14349 4.39459 2.81347 4.39464 20.325 GPRESSAVG: 1352000 -19.3396 -5.23337 2.48773 -5.95859 -2.17458 4.52433 2.91743 3.89371 20.1945 TIMING: 1352000 CPU: 3511.78, 0.00257854/step Wall: 3511.78, 0.00257854/step, 6.19422 hours remaining, 206.214844 MB of memory in use. ENERGY: 1352000 601.6262 1816.1535 1712.5040 107.2107 -211771.8085 17915.1400 0.0000 0.0000 34364.8580 -155254.3160 298.0299 -189619.1741 -155161.5148 299.1461 -123.7148 -91.7952 563325.8952 -0.4065 -0.4399 LDB: ============= START OF LOAD BALANCING ============== 3515.71 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 3515.71 LDB: =============== DONE WITH MIGRATION ================ 3515.71 LDB: ============= START OF LOAD BALANCING ============== 3515.97 LDB: Largest compute 5830 load 0.022586 is 18.9% of average load 0.119595 LDB: Average compute 0.001338 is 1.1% of average load 0.119595 LDB: TIME 3515.97 LOAD: AVG 0.119595 MAX 0.161549 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.852 MB LDB: TIME 3515.97 LOAD: AVG 0.119595 MAX 0.161549 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.855 MB LDB: TIME 3515.97 LOAD: AVG 0.119595 MAX 0.161549 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.855 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3515.98 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3515.98 PRESSURE: 1353000 77.9231 -157.677 101.879 -157.678 36.6697 -22.2308 101.879 -22.2318 -80.652 GPRESSURE: 1353000 115.194 -169.718 8.97054 -158.249 70.2427 -45.5305 142.547 -32.5457 -44.4862 PRESSAVG: 1353000 9.23705 -3.21616 0.342186 -3.21616 4.63247 16.6016 0.342194 16.6016 -8.14919 GPRESSAVG: 1353000 9.09917 -3.33535 0.512656 -2.79623 4.74272 16.9492 0.246772 16.5286 -8.01425 TIMING: 1353000 CPU: 3514.37, 0.0025924/step Wall: 3514.37, 0.0025924/step, 6.22679 hours remaining, 208.917969 MB of memory in use. ENERGY: 1353000 560.0496 1793.1764 1711.9746 106.8754 -211963.5604 18123.0916 0.0000 0.0000 34529.6539 -155138.7389 299.4591 -189668.3929 -155044.2200 299.4772 11.3136 46.9836 563093.0572 1.9068 1.9425 PRESSURE: 1354000 -308.382 -77.6402 -95.7736 -77.6405 -2.9438 -5.73738 -95.773 -5.73557 -69.1332 GPRESSURE: 1354000 -288.71 -164.046 -75.2432 -64.2757 24.3711 24.2968 -53.4053 -7.45298 -28.9215 PRESSAVG: 1354000 7.57557 -28.9107 5.88829 -28.9107 -6.16989 -10.4422 5.88829 -10.4423 -1.15063 GPRESSAVG: 1354000 7.57556 -29.1594 5.9025 -29.1765 -6.19082 -10.4175 5.58137 -9.99388 -1.25198 TIMING: 1354000 CPU: 3516.96, 0.00258354/step Wall: 3516.96, 0.00258354/step, 6.20481 hours remaining, 209.156250 MB of memory in use. ENERGY: 1354000 594.9234 1743.6545 1728.1482 105.9388 -211787.3862 17832.7915 0.0000 0.0000 34529.9684 -155251.9614 299.4618 -189781.9297 -155164.2712 299.7654 -126.8197 -97.7533 561550.4935 0.0850 0.0443 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1355000 WRITING COORDINATES TO RESTART FILE AT STEP 1355000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1355000 -128.462 -179.757 -36.7289 -179.757 95.696 86.2713 -36.7283 86.2708 -154.989 GPRESSURE: 1355000 -160.652 -180.358 -56.6327 -115.362 116.446 62.8294 39.7481 101.339 -44.1854 PRESSAVG: 1355000 4.20817 -18.5476 1.66901 -18.5476 0.589987 26.0705 1.66901 26.0705 15.8382 GPRESSAVG: 1355000 4.09902 -18.0569 1.3582 -18.5373 0.466074 25.6165 1.76757 25.8322 15.8776 TIMING: 1355000 CPU: 3519.55, 0.0025927/step Wall: 3519.55, 0.0025927/step, 6.22609 hours remaining, 209.281250 MB of memory in use. ENERGY: 1355000 583.6397 1814.9154 1722.6023 101.1123 -212458.6439 18166.7309 0.0000 0.0000 34816.6167 -155253.0266 301.9478 -190069.6433 -155158.5962 299.6912 -62.5850 -29.4636 561585.7157 6.8788 6.8142 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1355000 WRITING VELOCITIES TO RESTART FILE AT STEP 1355000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1356000 132.857 34.6663 -17.0207 34.6647 -57.504 35.9631 -17.02 35.9642 105.649 GPRESSURE: 1356000 72.962 53.1795 26.9115 63.5096 34.525 42.5621 -13.5752 93.2823 161.234 PRESSAVG: 1356000 -3.89359 -7.44326 20.895 -7.44328 1.05104 31.0135 20.895 31.0136 10.8861 GPRESSAVG: 1356000 -4.11443 -7.84467 20.8868 -7.42338 1.00699 31.1765 21.219 30.8513 11.0182 TIMING: 1356000 CPU: 3522.14, 0.00258821/step Wall: 3522.14, 0.00258821/step, 6.21458 hours remaining, 209.281250 MB of memory in use. ENERGY: 1356000 627.9944 1859.1371 1734.9442 102.0316 -212411.8686 18306.4540 0.0000 0.0000 34548.5957 -155232.7117 299.6233 -189781.3073 -155138.5742 299.4552 60.3340 89.5736 560931.7112 2.6812 2.6369 LDB: ============= START OF LOAD BALANCING ============== 3526.07 LDB: ============== END OF LOAD BALANCING =============== 3526.07 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3526.07 LDB: ============= START OF LOAD BALANCING ============== 3526.33 LDB: Largest compute 5830 load 0.023228 is 19.4% of average load 0.119645 LDB: Average compute 0.001342 is 1.1% of average load 0.119645 LDB: TIME 3526.33 LOAD: AVG 0.119645 MAX 0.161107 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.945 MB LDB: TIME 3526.33 LOAD: AVG 0.119645 MAX 0.161107 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.059 MB LDB: TIME 3526.33 LOAD: AVG 0.119645 MAX 0.161107 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.059 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3526.33 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3526.34 PRESSURE: 1357000 -173.538 39.1934 -0.372413 39.1936 51.7971 120.738 -0.372208 120.738 116.514 GPRESSURE: 1357000 -107.272 71.6214 -22.3254 96.2485 83.3682 62.7529 55.3788 186.668 116.878 PRESSAVG: 1357000 -12.7572 7.33038 -38.2731 7.33037 48.0887 15.2492 -38.2731 15.2493 0.0692622 GPRESSAVG: 1357000 -12.8467 7.63329 -38.3411 7.20938 48.3138 14.9802 -38.4832 15.6075 -0.183711 TIMING: 1357000 CPU: 3524.74, 0.00259733/step Wall: 3524.74, 0.00259733/step, 6.23575 hours remaining, 207.554688 MB of memory in use. ENERGY: 1357000 575.0872 1791.3823 1721.4144 111.4588 -212658.6358 18182.2270 0.0000 0.0000 34357.1753 -155919.8909 297.9632 -190277.0662 -155829.9177 298.7795 -1.7425 30.9916 560916.2738 11.8003 11.7612 PRESSURE: 1358000 -5.64973 20.5709 -119.842 20.5713 105.306 -219.268 -119.842 -219.268 -172.383 GPRESSURE: 1358000 31.9496 58.2681 -191.083 67.1213 133.184 -214.909 -171.984 -230.786 -137.752 PRESSAVG: 1358000 8.70565 3.58505 1.60859 3.585 21.0299 -5.41583 1.60862 -5.41585 -11.5841 GPRESSAVG: 1358000 9.04302 3.42418 1.61871 3.28689 20.9018 -5.27456 1.47058 -5.70941 -11.6795 TIMING: 1358000 CPU: 3527.32, 0.00258345/step Wall: 3527.32, 0.00258345/step, 6.20171 hours remaining, 207.554688 MB of memory in use. ENERGY: 1358000 609.0439 1802.8330 1728.3704 102.3445 -212863.2467 18314.3767 0.0000 0.0000 34510.6085 -155795.6698 299.2939 -190306.2783 -155701.9096 298.7292 -24.2425 9.1272 561100.4415 6.0505 6.0885 PRESSURE: 1359000 -24.5973 -116.064 -15.1897 -116.064 -185.034 -132.522 -15.1901 -132.523 -222.12 GPRESSURE: 1359000 -26.1789 -183.637 4.12032 -219.063 -203.462 -193.706 -151.813 -31.1514 -105.729 PRESSAVG: 1359000 -36.5539 0.242524 -14.7585 0.24254 47.1902 -11.9416 -14.7585 -11.9416 3.70001 GPRESSAVG: 1359000 -36.4402 0.283115 -14.008 0.500309 47.1028 -12.1557 -15.1228 -11.4425 3.84436 TIMING: 1359000 CPU: 3529.9, 0.00258101/step Wall: 3529.9, 0.00258101/step, 6.19514 hours remaining, 207.554688 MB of memory in use. ENERGY: 1359000 608.7501 1778.8451 1706.8926 91.6966 -212847.8104 18263.8539 0.0000 0.0000 34281.7674 -156116.0046 297.3093 -190397.7720 -156023.4782 297.4724 -143.9173 -111.7899 561460.6710 4.7787 4.8357 PRESSURE: 1360000 -107.068 87.0314 135.631 87.0306 -212.036 176.83 135.631 176.83 17.7813 GPRESSURE: 1360000 -48.0872 87.5976 127.033 20.6263 -182.747 184.1 115.486 75.305 30.9048 PRESSAVG: 1360000 13.3833 -5.99948 -13.7438 -5.9995 20.2282 8.78813 -13.7437 8.78815 -10.6729 GPRESSAVG: 1360000 13.1359 -5.8626 -14.2275 -6.26719 20.2024 9.31285 -13.3029 8.66742 -10.5256 TIMING: 1360000 CPU: 3532.48, 0.00258035/step Wall: 3532.48, 0.00258035/step, 6.19283 hours remaining, 207.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1360000 624.4981 1773.5582 1736.4569 101.3840 -212729.0145 18129.4520 0.0000 0.0000 34589.1218 -155774.5436 299.9748 -190363.6654 -155677.2863 298.0681 -100.4411 -66.6432 560053.8955 7.6462 7.6043 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1360000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1360000 WRITING COORDINATES TO RESTART FILE AT STEP 1360000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1360000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 3536.66 LDB: ============== END OF LOAD BALANCING =============== 3536.66 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3536.66 LDB: ============= START OF LOAD BALANCING ============== 3536.92 LDB: Largest compute 5830 load 0.023434 is 19.6% of average load 0.119542 LDB: Average compute 0.001331 is 1.1% of average load 0.119542 LDB: TIME 3536.92 LOAD: AVG 0.119542 MAX 0.162318 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.215 MB LDB: TIME 3536.92 LOAD: AVG 0.119542 MAX 0.162318 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.461 MB LDB: TIME 3536.92 LOAD: AVG 0.119542 MAX 0.162318 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.461 MB LDB: ============== END OF LOAD BALANCING =============== 3536.92 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3536.93 PRESSURE: 1361000 -35.8715 11.2408 124.27 11.2409 -34.0245 118.914 124.271 118.915 -41.421 GPRESSURE: 1361000 28.389 -74.6034 95.9776 -16.6792 -11.3568 155.795 195.652 66.5411 -23.1317 PRESSAVG: 1361000 0.149804 13.6109 18.6708 13.6109 -1.70213 -17.2398 18.6707 -17.2399 -2.28547 GPRESSAVG: 1361000 0.241736 13.6297 18.8788 13.6881 -1.83443 -17.4769 18.6417 -16.8404 -2.1926 TIMING: 1361000 CPU: 3535.32, 0.00284129/step Wall: 3535.32, 0.00284129/step, 6.81832 hours remaining, 207.933594 MB of memory in use. ENERGY: 1361000 596.0877 1772.0174 1721.0921 104.8262 -212654.3691 18290.6647 0.0000 0.0000 34494.5654 -155675.1156 299.1548 -190169.6810 -155581.1665 298.6312 -37.1057 -2.0332 561605.8312 -1.2793 -1.2618 PRESSURE: 1362000 -168.457 26.095 -49.6177 26.0955 113.54 5.81165 -49.6178 5.81142 -135.974 GPRESSURE: 1362000 -89.5947 53.6132 -16.8382 4.9819 122.525 45.6091 -133.219 -21.9672 -117.843 PRESSAVG: 1362000 -13.1138 23.715 -3.59472 23.715 10.8637 6.91587 -3.5947 6.91587 4.46517 GPRESSAVG: 1362000 -13.1578 23.0043 -3.90141 23.9232 10.9488 7.05357 -3.92813 6.44566 4.60677 TIMING: 1362000 CPU: 3537.91, 0.00258356/step Wall: 3537.91, 0.00258356/step, 6.19912 hours remaining, 208.156250 MB of memory in use. ENERGY: 1362000 595.8663 1811.3884 1734.5051 91.0677 -212316.4852 18218.9867 0.0000 0.0000 34416.4740 -155448.1969 298.4775 -189864.6709 -155356.0841 299.5232 -63.6304 -28.3043 562261.7508 0.7384 0.7992 PRESSURE: 1363000 -62.7132 -70.8006 59.2299 -70.8008 1.8186 -87.848 59.2278 -87.8463 280.607 GPRESSURE: 1363000 13.4425 -57.688 101.494 -52.5596 -21.8297 -108.764 9.71993 -25.097 313.857 PRESSAVG: 1363000 10.9439 -30.5942 -6.18372 -30.5942 35.0917 -27.1467 -6.18376 -27.1466 -37.7513 GPRESSAVG: 1363000 11.0205 -30.5746 -6.13964 -30.7909 35.0761 -27.6221 -5.82808 -27.2427 -37.7784 TIMING: 1363000 CPU: 3540.49, 0.00258292/step Wall: 3540.49, 0.00258292/step, 6.19685 hours remaining, 208.375000 MB of memory in use. ENERGY: 1363000 608.5327 1761.5640 1757.7652 104.8200 -212593.6251 18459.0393 0.0000 0.0000 34505.1246 -155396.7794 299.2463 -189901.9040 -155305.5593 299.1773 73.2374 101.8234 560655.1037 2.7614 2.7727 PRESSURE: 1364000 194.89 -98.6944 -0.912793 -98.6953 77.7187 90.6343 -0.913292 90.6341 1.51741 GPRESSURE: 1364000 223.974 -36.5156 54.9407 -91.3581 94.4732 36.9859 -40.8625 94.5632 54.8987 PRESSAVG: 1364000 27.529 -19.2926 -21.549 -19.2926 4.75589 -38.3333 -21.549 -38.3333 -28.9504 GPRESSAVG: 1364000 27.5164 -18.7832 -21.5915 -19.4932 4.63462 -37.7885 -21.3772 -38.2918 -28.7018 TIMING: 1364000 CPU: 3543.07, 0.00258106/step Wall: 3543.07, 0.00258106/step, 6.19167 hours remaining, 208.375000 MB of memory in use. ENERGY: 1364000 582.8927 1836.1706 1724.7888 96.0860 -212455.9479 18186.2523 0.0000 0.0000 34344.0562 -155685.7014 297.8495 -190029.7576 -155587.5443 298.2887 91.3753 124.4485 561158.4380 1.1115 1.1497 LDB: ============= START OF LOAD BALANCING ============== 3547 LDB: ============== END OF LOAD BALANCING =============== 3547 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3547 LDB: ============= START OF LOAD BALANCING ============== 3547.26 LDB: Largest compute 5830 load 0.023804 is 19.9% of average load 0.119661 LDB: Average compute 0.001332 is 1.1% of average load 0.119661 LDB: TIME 3547.26 LOAD: AVG 0.119661 MAX 0.161563 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.352 MB LDB: TIME 3547.26 LOAD: AVG 0.119661 MAX 0.161563 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.422 MB LDB: TIME 3547.26 LOAD: AVG 0.119661 MAX 0.161563 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.422 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3547.26 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3547.27 PRESSURE: 1365000 -116.12 57.0728 -55.9204 57.0731 -44.6368 -130.56 -55.92 -130.56 36.105 GPRESSURE: 1365000 -83.6549 14.4909 -28.1861 -6.41261 -37.3174 -173.06 48.8271 -102.321 103.649 PRESSAVG: 1365000 2.38375 -25.3205 -3.65573 -25.3205 -9.25846 -37.3656 -3.65569 -37.3657 14.6767 GPRESSAVG: 1365000 2.34924 -25.8555 -3.4658 -25.1633 -8.88943 -37.6175 -3.83076 -37.2666 14.3155 TIMING: 1365000 CPU: 3545.66, 0.0025909/step Wall: 3545.66, 0.0025909/step, 6.21455 hours remaining, 206.125000 MB of memory in use. ENERGY: 1365000 601.5712 1751.6436 1687.8227 91.2040 -212739.9492 18296.2208 0.0000 0.0000 34512.3983 -155799.0887 299.3094 -190311.4869 -155709.7999 298.1727 -41.5506 -5.7745 561651.2070 2.6006 2.5918 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1365000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1365000 WRITING COORDINATES TO RESTART FILE AT STEP 1365000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1365000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1366000 -272.55 -40.7811 138.847 -40.782 -186.91 -1.94909 138.847 -1.94726 63.4072 GPRESSURE: 1366000 -225.777 -38.6448 136.542 -24.4775 -171.495 0.112026 157.173 51.598 99.3504 PRESSAVG: 1366000 4.00633 26.5299 28.2466 26.5299 -2.86547 -24.3696 28.2465 -24.3696 -3.8647 GPRESSAVG: 1366000 4.05234 26.5418 27.901 26.3232 -3.21412 -24.5124 28.2855 -24.6233 -3.74255 TIMING: 1366000 CPU: 3548.26, 0.00259966/step Wall: 3548.26, 0.00259966/step, 6.23486 hours remaining, 206.250000 MB of memory in use. ENERGY: 1366000 600.6531 1740.3663 1739.9310 98.1553 -212411.9032 18131.5230 0.0000 0.0000 34308.8721 -155792.4024 297.5443 -190101.2745 -155702.5501 297.8041 -132.0175 -99.3072 563119.6358 -0.9079 -0.9681 PRESSURE: 1367000 150.908 146.097 3.27068 146.097 -233.449 88.911 3.26938 88.9116 -346.8 GPRESSURE: 1367000 186.529 123.869 -3.91568 176.213 -194.053 96.9254 -17.5696 87.386 -321.732 PRESSAVG: 1367000 -51.478 22.094 7.80703 22.094 8.75933 13.3306 7.80703 13.3307 42.3013 GPRESSAVG: 1367000 -51.7925 22.5271 7.83396 22.0359 9.07236 13.6652 7.73302 13.4678 42.4564 TIMING: 1367000 CPU: 3550.84, 0.00258057/step Wall: 3550.84, 0.00258057/step, 6.18836 hours remaining, 206.250000 MB of memory in use. ENERGY: 1367000 618.8228 1764.3009 1739.0162 86.7042 -212590.9412 18203.6776 0.0000 0.0000 34565.4599 -155612.9595 299.7696 -190178.4195 -155518.0708 298.1846 -143.1136 -109.7521 561938.4377 -0.1391 -0.0879 PRESSURE: 1368000 131.854 -37.0482 25.3502 -37.0485 36.6964 84.9514 25.3498 84.9517 -140.7 GPRESSURE: 1368000 152.923 -33.6468 -14.864 -64.2668 54.8585 187.96 15.389 84.704 -65.8205 PRESSAVG: 1368000 -5.49503 23.3661 -26.7287 23.366 -4.8993 37.8689 -26.7287 37.8689 -8.81591 GPRESSAVG: 1368000 -5.4485 22.7209 -26.3507 23.1266 -5.09829 38.0028 -26.984 37.8906 -8.51393 TIMING: 1368000 CPU: 3553.43, 0.00258593/step Wall: 3553.43, 0.00258593/step, 6.20048 hours remaining, 206.250000 MB of memory in use. ENERGY: 1368000 574.1225 1802.5540 1718.9453 101.4529 -212187.6250 18276.5660 0.0000 0.0000 34434.5932 -155279.3911 298.6346 -189713.9843 -155187.1077 298.8841 9.2833 47.3202 562860.2651 -6.4034 -6.3536 LDB: ============= START OF LOAD BALANCING ============== 3557.35 LDB: ============== END OF LOAD BALANCING =============== 3557.35 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3557.35 LDB: ============= START OF LOAD BALANCING ============== 3557.61 LDB: Largest compute 5830 load 0.023926 is 20.0% of average load 0.119657 LDB: Average compute 0.001335 is 1.1% of average load 0.119657 LDB: TIME 3557.61 LOAD: AVG 0.119657 MAX 0.160811 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.496 MB LDB: TIME 3557.61 LOAD: AVG 0.119657 MAX 0.160811 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.574 MB LDB: TIME 3557.61 LOAD: AVG 0.119657 MAX 0.160811 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.574 MB LDB: ============== END OF LOAD BALANCING =============== 3557.62 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3557.62 PRESSURE: 1369000 189.112 -2.61629 -5.11979 -2.61757 108.268 -120.85 -5.11997 -120.849 -57.2391 GPRESSURE: 1369000 212.135 -16.271 -17.9056 26.8788 116.248 -77.2945 -39.8669 -138.334 11.0175 PRESSAVG: 1369000 35.9554 13.2925 9.16741 13.2926 -36.8325 0.1951 9.1674 0.195091 9.37368 GPRESSAVG: 1369000 36.0032 13.4353 9.04599 13.8117 -36.872 -0.482787 9.16031 0.339554 9.25054 TIMING: 1369000 CPU: 3556.01, 0.00258695/step Wall: 3556.01, 0.00258695/step, 6.20222 hours remaining, 206.160156 MB of memory in use. ENERGY: 1369000 573.4988 1789.5039 1696.5593 106.9219 -212300.1779 18255.1068 0.0000 0.0000 34816.6995 -155061.8879 301.9485 -189878.5874 -154961.3027 299.7157 80.0469 113.1335 563030.5913 2.8322 2.7939 PRESSURE: 1370000 -105.85 54.0559 112.523 54.0571 -41.0198 144.78 112.524 144.78 -307.83 GPRESSURE: 1370000 -63.8561 88.2666 61.3322 12.5539 19.6065 158.814 82.5739 162.683 -317.007 PRESSAVG: 1370000 2.47413 0.68656 18.6607 0.686541 15.1945 12.1686 18.6607 12.1685 -5.07815 GPRESSAVG: 1370000 2.57988 0.501805 18.8482 0.762825 15.4534 12.2825 18.2346 12.1653 -5.37805 TIMING: 1370000 CPU: 3558.59, 0.00258084/step Wall: 3558.59, 0.00258084/step, 6.18684 hours remaining, 206.160156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1370000 576.4801 1800.3675 1733.8418 105.8848 -211982.4529 17901.8595 0.0000 0.0000 34488.4707 -155375.5485 299.1019 -189864.0192 -155283.7619 299.4828 -151.5665 -120.4187 561457.3849 4.1968 4.2184 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1370000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1370000 WRITING COORDINATES TO RESTART FILE AT STEP 1370000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1370000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1371000 -285.532 149.429 141.237 149.429 -52.5798 -217.913 141.238 -217.914 105.842 GPRESSURE: 1371000 -229.829 150.03 70.7916 208.645 -62.9247 -184.245 165.665 -239.256 155.488 PRESSAVG: 1371000 -4.30481 3.20223 -20.7595 3.20228 19.8489 25.1026 -20.7595 25.1026 -17.0496 GPRESSAVG: 1371000 -4.25762 3.72773 -21.2276 2.98701 19.6282 24.9791 -20.3224 25.1045 -16.9957 TIMING: 1371000 CPU: 3561.26, 0.0026693/step Wall: 3561.26, 0.0026693/step, 6.39817 hours remaining, 206.160156 MB of memory in use. ENERGY: 1371000 594.4233 1763.1744 1741.1119 83.0457 -212065.7421 18047.5452 0.0000 0.0000 34452.2151 -155384.2265 298.7875 -189836.4416 -155297.0195 299.1705 -77.4233 -45.7554 561169.4894 -0.5018 -0.5417 PRESSURE: 1372000 114.81 -180.083 14.2166 -180.083 166.244 -87.7912 14.2175 -87.791 255.566 GPRESSURE: 1372000 98.1888 -198.265 26.0615 -143.03 200.255 -95.5461 -41.7366 -38.9992 324.937 PRESSAVG: 1372000 -7.72195 -20.2109 -23.2491 -20.2109 -29.577 -46.4518 -23.2491 -46.4519 41.9779 GPRESSAVG: 1372000 -7.69724 -20.519 -23.1087 -20.2134 -30.0245 -45.9839 -23.4087 -46.8506 42.2702 TIMING: 1372000 CPU: 3563.84, 0.002574/step Wall: 3563.84, 0.002574/step, 6.16902 hours remaining, 206.160156 MB of memory in use. ENERGY: 1372000 574.1922 1776.1837 1745.9360 95.5292 -212503.0212 18496.6436 0.0000 0.0000 34543.8084 -155270.7280 299.5818 -189814.5365 -155173.5145 299.3691 178.8735 207.7936 561112.8215 1.5596 1.5161 LDB: ============= START OF LOAD BALANCING ============== 3567.77 LDB: ============== END OF LOAD BALANCING =============== 3567.77 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3567.77 LDB: ============= START OF LOAD BALANCING ============== 3568.03 LDB: Largest compute 5830 load 0.023286 is 19.5% of average load 0.119623 LDB: Average compute 0.001338 is 1.1% of average load 0.119623 LDB: TIME 3568.03 LOAD: AVG 0.119623 MAX 0.163535 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.672 MB LDB: TIME 3568.03 LOAD: AVG 0.119623 MAX 0.163535 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.672 MB LDB: TIME 3568.03 LOAD: AVG 0.119623 MAX 0.163535 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.672 MB LDB: ============== END OF LOAD BALANCING =============== 3568.03 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3568.04 PRESSURE: 1373000 -61.2302 -81.6359 -170.555 -81.6369 69.6934 65.8748 -170.556 65.8748 153.175 GPRESSURE: 1373000 -58.9007 -118.762 -189.769 -65.9129 95.0748 70.1808 -125.697 17.5519 212.238 PRESSAVG: 1373000 34.7884 39.5561 1.12917 39.5561 -24.466 -22.0784 1.12917 -22.0784 -1.02954 GPRESSAVG: 1373000 34.7973 39.8178 0.859501 39.7335 -24.3306 -22.4806 0.876849 -21.6289 -1.22658 TIMING: 1373000 CPU: 3566.42, 0.00258541/step Wall: 3566.42, 0.00258541/step, 6.19565 hours remaining, 206.851562 MB of memory in use. ENERGY: 1373000 582.3994 1802.6015 1731.7420 104.8479 -212541.7226 18350.4296 0.0000 0.0000 34641.1402 -155328.5620 300.4259 -189969.7022 -155233.4992 298.8809 53.8793 82.8040 561714.9872 3.0976 3.0800 PRESSURE: 1374000 22.0866 -51.5345 103.411 -51.5346 -93.4234 154.621 103.411 154.62 -45.0414 GPRESSURE: 1374000 1.38672 -127.44 59.9924 130.349 -17.7198 76.2347 107.276 223.456 1.99131 PRESSAVG: 1374000 -29.9274 -20.4967 2.35391 -20.4967 0.675956 6.50179 2.35394 6.50185 11.4772 GPRESSAVG: 1374000 -30.1663 -20.5573 2.76611 -20.7398 0.848937 6.63574 2.25517 6.11389 11.4568 TIMING: 1374000 CPU: 3569, 0.00257182/step Wall: 3569, 0.00257182/step, 6.16237 hours remaining, 207.074219 MB of memory in use. ENERGY: 1374000 605.1146 1779.5430 1746.7852 95.4311 -212527.9497 18290.6140 0.0000 0.0000 34670.4843 -155339.9775 300.6804 -190010.4618 -155249.6520 299.5357 -38.7927 -4.7806 562714.8122 -5.9247 -5.9535 PRESSURE: 1375000 -73.9752 25.4062 -98.3365 25.4067 107.291 -99.2957 -98.3369 -99.2947 -166.179 GPRESSURE: 1375000 -45.5078 -26.3649 -185.366 -63.0898 126.019 -77.8843 -116.367 -155.805 -125.541 PRESSAVG: 1375000 21.827 26.832 7.0529 26.832 18.1957 -14.2738 7.0529 -14.2738 -22.7692 GPRESSAVG: 1375000 21.8466 26.6301 7.27364 27.0511 18.1695 -14.5768 7.24386 -14.4162 -22.6839 TIMING: 1375000 CPU: 3571.57, 0.0025772/step Wall: 3571.57, 0.0025772/step, 6.17455 hours remaining, 207.074219 MB of memory in use. ENERGY: 1375000 587.5806 1783.0510 1732.1310 107.6200 -212060.0121 18027.3611 0.0000 0.0000 34542.3250 -155279.9435 299.5690 -189822.2685 -155182.6751 298.6894 -44.2880 -15.0100 561822.8214 5.7512 5.7774 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1375000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1375000 WRITING COORDINATES TO RESTART FILE AT STEP 1375000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1375000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1376000 132.981 118.337 -99.6942 118.337 134.006 4.56945 -99.694 4.56989 -83.3196 GPRESSURE: 1376000 180.001 117.817 -31.6869 115.228 194.846 0.709213 -151.084 14.7791 -86.6474 PRESSAVG: 1376000 -1.17847 -8.21604 -8.09348 -8.21602 9.11725 2.66253 -8.09347 2.66251 -5.99045 GPRESSAVG: 1376000 -1.48264 -8.32216 -7.91979 -7.9377 9.27237 2.88884 -8.18473 2.90627 -5.84353 TIMING: 1376000 CPU: 3574.24, 0.00267078/step Wall: 3574.24, 0.00267078/step, 6.39801 hours remaining, 207.074219 MB of memory in use. ENERGY: 1376000 609.8106 1737.1530 1739.0245 91.9578 -212844.7720 18453.8366 0.0000 0.0000 34595.6267 -155617.3629 300.0312 -190212.9896 -155517.3848 298.7299 61.2224 96.0664 560263.0066 0.6494 0.6487 LDB: ============= START OF LOAD BALANCING ============== 3578.17 LDB: ============== END OF LOAD BALANCING =============== 3578.17 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3578.17 LDB: ============= START OF LOAD BALANCING ============== 3578.43 LDB: Largest compute 5830 load 0.023803 is 19.9% of average load 0.119649 LDB: Average compute 0.001336 is 1.1% of average load 0.119649 LDB: TIME 3578.43 LOAD: AVG 0.119649 MAX 0.162285 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.16 MB LDB: TIME 3578.43 LOAD: AVG 0.119649 MAX 0.162285 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.23 MB LDB: TIME 3578.43 LOAD: AVG 0.119649 MAX 0.162285 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.23 MB LDB: ============== END OF LOAD BALANCING =============== 3578.44 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3578.44 PRESSURE: 1377000 10.1346 4.50263 221.072 4.50303 41.2931 89.234 221.073 89.2356 -2.89322 GPRESSURE: 1377000 39.3791 -93.7343 187.872 40.9327 67.7604 111.724 153.695 150.29 42.5856 PRESSAVG: 1377000 27.019 7.74012 -14.9557 7.74013 -1.02477 -3.20441 -14.9557 -3.20442 -25.5428 GPRESSAVG: 1377000 27.2872 8.50471 -15.0284 7.3471 -1.06409 -3.16281 -14.5192 -3.36784 -25.9314 TIMING: 1377000 CPU: 3576.83, 0.0025913/step Wall: 3576.83, 0.0025913/step, 6.20689 hours remaining, 207.445312 MB of memory in use. ENERGY: 1377000 597.7812 1766.1392 1730.3953 107.3962 -212733.3656 18415.5845 0.0000 0.0000 34437.2539 -155678.8152 298.6577 -190116.0691 -155584.3809 298.2221 16.1782 49.9084 561361.7133 0.1505 0.0972 PRESSURE: 1378000 144.038 -52.9735 60.1341 -52.9732 247.955 -233.046 60.1344 -233.047 -57.6284 GPRESSURE: 1378000 170.186 -80.6225 19.9298 -135.192 270.416 -223.44 67.6531 -230.278 -4.56139 PRESSAVG: 1378000 35.0883 9.12571 6.39565 9.12572 -54.9905 -14.8764 6.3957 -14.8763 22.1811 GPRESSAVG: 1378000 34.8389 8.60382 5.97604 9.27666 -54.8625 -15.01 6.20129 -14.7194 22.4319 TIMING: 1378000 CPU: 3579.41, 0.0025789/step Wall: 3579.41, 0.0025789/step, 6.17646 hours remaining, 207.445312 MB of memory in use. ENERGY: 1378000 578.9062 1728.6192 1712.2868 103.1983 -213061.7986 18441.3990 0.0000 0.0000 34592.9337 -155904.4555 300.0079 -190497.3892 -155812.6678 297.8111 111.4549 145.3466 559351.6715 0.7596 0.8028 PRESSURE: 1379000 272.509 -22.2948 289.673 -22.2949 157.408 46.2222 289.673 46.2244 216.819 GPRESSURE: 1379000 297.582 -29.3756 243.703 -38.6677 208.433 45.1875 222.844 55.803 231.318 PRESSAVG: 1379000 -8.88328 12.4101 1.70159 12.4101 11.2605 4.46564 1.70159 4.46564 -1.29208 GPRESSAVG: 1379000 -8.83774 12.8276 1.50828 12.044 11.1992 4.41877 1.63286 4.69213 -1.29302 TIMING: 1379000 CPU: 3581.99, 0.00257932/step Wall: 3581.99, 0.00257932/step, 6.17675 hours remaining, 207.445312 MB of memory in use. ENERGY: 1379000 621.1028 1819.1437 1690.2691 98.2370 -212782.8054 18638.4442 0.0000 0.0000 34291.5760 -155624.0325 297.3943 -189915.6085 -155531.4922 298.3949 215.5788 245.7777 560980.2291 0.3617 0.3561 PRESSURE: 1380000 -247.427 -86.9589 113.681 -86.9591 -62.618 61.4514 113.681 61.4506 -169.527 GPRESSURE: 1380000 -152.379 -16.375 88.1318 -102.526 -95.5992 132.756 87.386 28.0516 -139.52 PRESSAVG: 1380000 9.08113 55.6453 12.1775 55.6453 -12.9406 1.73959 12.1775 1.73959 23.9501 GPRESSAVG: 1380000 9.24114 55.9777 12.2308 55.7717 -13.0814 1.70202 12.6808 1.77153 23.7017 TIMING: 1380000 CPU: 3584.58, 0.00258364/step Wall: 3584.58, 0.00258364/step, 6.18637 hours remaining, 207.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1380000 629.1528 1806.4095 1714.5218 102.4292 -212504.8528 18267.4445 0.0000 0.0000 34420.6565 -155564.2384 298.5138 -189984.8949 -155470.1262 298.3297 -159.8575 -129.1664 561968.1482 6.6969 6.6205 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1380000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1380000 WRITING COORDINATES TO RESTART FILE AT STEP 1380000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1380000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 3588.53 LDB: ============== END OF LOAD BALANCING =============== 3588.53 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3588.53 LDB: ============= START OF LOAD BALANCING ============== 3588.79 LDB: Largest compute 5830 load 0.024031 is 20.1% of average load 0.119664 LDB: Average compute 0.001333 is 1.1% of average load 0.119664 LDB: TIME 3588.79 LOAD: AVG 0.119664 MAX 0.162156 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.441 MB LDB: TIME 3588.79 LOAD: AVG 0.119664 MAX 0.162156 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.5 MB LDB: TIME 3588.79 LOAD: AVG 0.119664 MAX 0.162156 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.5 MB LDB: ============== END OF LOAD BALANCING =============== 3588.79 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3588.8 PRESSURE: 1381000 -50.1294 105.176 -103.146 105.175 -33.9118 -146.023 -103.147 -146.023 133.243 GPRESSURE: 1381000 -31.063 219.251 -104.988 -41.4735 -23.7446 -282.371 -50.9287 -137.11 208.254 PRESSAVG: 1381000 -34.3673 6.896 11.2118 6.89602 24.8802 -1.16757 11.2118 -1.16758 25.1968 GPRESSAVG: 1381000 -34.5166 6.46784 11.402 6.83067 24.6954 -0.924655 10.7875 -1.30244 25.3243 TIMING: 1381000 CPU: 3587.19, 0.0026181/step Wall: 3587.19, 0.0026181/step, 6.26818 hours remaining, 205.707031 MB of memory in use. ENERGY: 1381000 595.3806 1794.0200 1694.8221 100.5491 -212482.4599 18373.5806 0.0000 0.0000 34653.4722 -155270.6353 300.5329 -189924.1075 -155173.4315 299.5073 16.4006 51.1489 563011.8290 5.2366 5.1677 PRESSURE: 1382000 62.0018 -83.8701 -64.4792 -83.8711 34.7945 43.4135 -64.4805 43.4129 -90.1367 GPRESSURE: 1382000 85.8578 -51.7303 -88.905 -75.0258 80.7065 40.1836 -158.965 -23.9324 -77.4842 PRESSAVG: 1382000 28.4685 -16.6436 2.59444 -16.6435 18.1809 25.9561 2.59443 25.9562 -34.3479 GPRESSAVG: 1382000 28.3335 -16.3868 2.71122 -16.163 18.1175 25.638 2.20364 26.2821 -34.23 TIMING: 1382000 CPU: 3589.78, 0.00258687/step Wall: 3589.78, 0.00258687/step, 6.19268 hours remaining, 205.707031 MB of memory in use. ENERGY: 1382000 624.1868 1801.8913 1729.7772 98.8137 -212305.6726 18335.9177 0.0000 0.0000 34605.0851 -155110.0008 300.1132 -189715.0859 -155021.1648 299.6985 2.2199 29.6934 562583.5551 4.1005 4.0737 PRESSURE: 1383000 47.4809 -86.083 -68.0555 -86.0816 -52.2865 99.8351 -68.0554 99.8357 128.073 GPRESSURE: 1383000 24.375 -94.715 -101.973 -72.7156 37.9521 21.6933 -37.5357 162.819 161.947 PRESSAVG: 1383000 -15.2929 -2.3303 -8.30764 -2.33027 -6.09345 -13.8822 -8.30763 -13.8822 12.8406 GPRESSAVG: 1383000 -15.168 -2.20536 -8.80333 -2.53425 -6.17064 -13.5103 -7.738 -14.1365 12.6323 TIMING: 1383000 CPU: 3592.36, 0.00258136/step Wall: 3592.36, 0.00258136/step, 6.17878 hours remaining, 205.707031 MB of memory in use. ENERGY: 1383000 618.2414 1817.8857 1734.9426 96.2501 -212019.9099 18302.7617 0.0000 0.0000 34485.8218 -154964.0066 299.0789 -189449.8284 -154871.9679 300.1050 41.0893 74.7579 562765.5624 -2.8486 -2.9021 PRESSURE: 1384000 -26.0492 -34.3303 -82.0415 -34.3301 90.7799 4.1727 -82.0408 4.17154 70.3669 GPRESSURE: 1384000 96.9201 -17.6518 -155.663 -39.3908 57.6245 20.5882 -33.2846 87.5777 90.5353 PRESSAVG: 1384000 -10.723 15.7144 4.72126 15.7144 -16.1663 -30.6254 4.72127 -30.6254 32.6889 GPRESSAVG: 1384000 -10.7799 15.4745 4.67707 15.6234 -16.2532 -31.1539 4.66356 -30.3632 32.9336 TIMING: 1384000 CPU: 3594.95, 0.00258305/step Wall: 3594.95, 0.00258305/step, 6.18211 hours remaining, 205.707031 MB of memory in use. ENERGY: 1384000 598.0485 1803.7763 1748.1989 98.2618 -212285.9088 18272.3270 0.0000 0.0000 34361.7294 -155403.5668 298.0027 -189765.2963 -155311.2034 299.5269 45.0326 81.6933 562635.4527 1.9332 1.9668 LDB: ============= START OF LOAD BALANCING ============== 3598.88 LDB: ============== END OF LOAD BALANCING =============== 3598.88 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3598.88 LDB: ============= START OF LOAD BALANCING ============== 3599.14 LDB: Largest compute 5830 load 0.023503 is 19.6% of average load 0.119701 LDB: Average compute 0.001345 is 1.1% of average load 0.119701 LDB: TIME 3599.14 LOAD: AVG 0.119701 MAX 0.163592 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.434 MB LDB: TIME 3599.14 LOAD: AVG 0.119701 MAX 0.163592 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.434 MB LDB: TIME 3599.14 LOAD: AVG 0.119701 MAX 0.163592 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.434 MB LDB: ============== END OF LOAD BALANCING =============== 3599.14 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3599.15 PRESSURE: 1385000 96.0982 -106.966 -7.25691 -106.966 -53.4306 133.146 -7.25618 133.145 55.0167 GPRESSURE: 1385000 79.6158 -18.5463 6.00221 -52.8362 24.7771 117.958 -26.1986 -10.2875 71.8867 PRESSAVG: 1385000 -14.9526 -7.78816 -0.728471 -7.78818 -19.6079 -21.145 -0.728502 -21.145 37.2196 GPRESSAVG: 1385000 -15.1972 -7.42517 -0.323822 -7.81622 -19.4028 -20.7862 -1.42216 -21.3669 37.2997 TIMING: 1385000 CPU: 3597.55, 0.00260546/step Wall: 3597.55, 0.00260546/step, 6.23502 hours remaining, 206.980469 MB of memory in use. ENERGY: 1385000 610.2981 1798.7913 1739.2983 100.4151 -212778.6879 18417.3722 0.0000 0.0000 34424.5872 -155687.9257 298.5479 -190112.5128 -155595.8842 299.1995 32.5615 58.7599 561662.5055 0.8864 0.8999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1385000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1385000 WRITING COORDINATES TO RESTART FILE AT STEP 1385000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1385000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1386000 -219.229 -72.5415 -75.3479 -72.542 -54.4367 48.9126 -75.3478 48.9134 -34.0514 GPRESSURE: 1386000 -199.579 -27.5669 -81.8988 -4.28935 -4.85162 150.596 -20.6869 32.0071 -0.19263 PRESSAVG: 1386000 -25.2528 46.5772 -15.5929 46.5771 2.04243 -18.8432 -15.5929 -18.8433 -1.92895 GPRESSAVG: 1386000 -24.951 46.5087 -15.5463 46.1868 1.95857 -18.9745 -15.0401 -18.6274 -2.2707 TIMING: 1386000 CPU: 3600.15, 0.00259743/step Wall: 3600.15, 0.00259743/step, 6.21508 hours remaining, 206.980469 MB of memory in use. ENERGY: 1386000 589.5899 1825.9371 1731.5246 97.7880 -212177.9375 17949.0466 0.0000 0.0000 34332.9720 -155651.0793 297.7533 -189984.0513 -155555.0196 298.3087 -102.5723 -68.2076 559971.5328 -8.3798 -8.4210 PRESSURE: 1387000 225.866 16.5572 42.2532 16.5577 48.1158 134.587 42.2538 134.587 -43.712 GPRESSURE: 1387000 230.503 37.482 24.2293 -21.7355 137.032 120.75 180.005 47.4198 -38.3095 PRESSAVG: 1387000 28.5119 9.00248 -5.57319 9.00254 -26.7801 12.8129 -5.57315 12.8129 18.0289 GPRESSAVG: 1387000 28.2628 8.99033 -5.85962 9.22793 -26.8409 12.6311 -5.38811 12.661 18.1678 TIMING: 1387000 CPU: 3602.73, 0.00258058/step Wall: 3602.73, 0.00258058/step, 6.17404 hours remaining, 207.125000 MB of memory in use. ENERGY: 1387000 593.0768 1743.9851 1722.1009 95.1935 -212622.0826 18444.8530 0.0000 0.0000 34340.6070 -155682.2663 297.8196 -190022.8733 -155589.7432 298.2918 76.7565 109.7416 560106.9608 6.5869 6.5299 PRESSURE: 1388000 -93.8368 11.2338 -103.696 11.2353 44.9389 147.874 -103.697 147.875 -7.93936 GPRESSURE: 1388000 -54.428 -2.31683 -53.6441 133.491 34.8985 172.446 -99.9775 124.72 75.6647 PRESSAVG: 1388000 -4.92626 -28.4642 -7.03836 -28.4642 -39.1549 -15.1613 -7.03836 -15.1613 31.2121 GPRESSAVG: 1388000 -4.6873 -28.654 -6.88713 -28.0606 -39.1019 -15.2195 -7.30596 -15.3026 31.2249 TIMING: 1388000 CPU: 3605.31, 0.00258024/step Wall: 3605.31, 0.00258024/step, 6.1725 hours remaining, 207.125000 MB of memory in use. ENERGY: 1388000 607.6873 1806.4441 1737.0464 100.8349 -212630.1613 18430.3785 0.0000 0.0000 34496.0155 -155451.7546 299.1673 -189947.7701 -155365.9410 298.4711 -18.9458 18.7117 562864.3083 -4.2897 -4.1881 LDB: ============= START OF LOAD BALANCING ============== 3609.24 LDB: ============== END OF LOAD BALANCING =============== 3609.24 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3609.24 LDB: ============= START OF LOAD BALANCING ============== 3609.5 LDB: Largest compute 5830 load 0.024059 is 20.1% of average load 0.119632 LDB: Average compute 0.001347 is 1.1% of average load 0.119632 LDB: TIME 3609.5 LOAD: AVG 0.119632 MAX 0.162647 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.184 MB LDB: TIME 3609.5 LOAD: AVG 0.119632 MAX 0.162647 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.387 MB LDB: TIME 3609.5 LOAD: AVG 0.119632 MAX 0.162647 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.387 MB LDB: ============== END OF LOAD BALANCING =============== 3609.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3609.51 PRESSURE: 1389000 63.0511 -1.49938 36.6365 -1.49929 -68.808 8.79493 36.6363 8.79603 -145.227 GPRESSURE: 1389000 68.687 -83.2357 -44.6069 26.3862 -38.7547 -44.485 108.527 -12.2542 -93.3965 PRESSAVG: 1389000 29.5835 -23.8262 -26.2466 -23.8262 -7.80975 -25.3299 -26.2466 -25.3299 -5.67861 GPRESSAVG: 1389000 29.3036 -23.7307 -26.2438 -23.9738 -7.88566 -25.1102 -26.1555 -24.7958 -5.38734 TIMING: 1389000 CPU: 3607.91, 0.00259951/step Wall: 3607.91, 0.00259951/step, 6.21789 hours remaining, 207.710938 MB of memory in use. ENERGY: 1389000 581.0453 1769.3259 1744.8266 103.7331 -212312.6424 18148.6882 0.0000 0.0000 34470.1078 -155494.9155 298.9427 -189965.0233 -155402.7508 299.3741 -50.3278 -21.1548 562565.0494 5.3651 5.3435 PRESSURE: 1390000 -230.582 49.2711 237.967 49.2714 -203.213 -132.443 237.968 -132.443 -29.8675 GPRESSURE: 1390000 -144.528 -0.184862 219.345 83.4591 -166.552 -183.666 109.896 -67.658 -44.4323 PRESSAVG: 1390000 36.1594 -4.69501 5.04273 -4.695 -3.47994 -14.8064 5.04272 -14.8065 -29.0546 GPRESSAVG: 1390000 36.0858 -4.7701 5.09621 -5.3249 -3.37873 -14.2397 4.73034 -15.4049 -29.0885 TIMING: 1390000 CPU: 3610.49, 0.00258597/step Wall: 3610.49, 0.00258597/step, 6.18477 hours remaining, 207.781250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1390000 628.7428 1829.3364 1699.5973 95.5810 -212274.3492 18093.4221 0.0000 0.0000 34401.3055 -155526.3642 298.3460 -189927.6696 -155430.8712 299.0361 -154.5539 -118.5040 562100.1131 1.2083 1.2062 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1390000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1390000 WRITING COORDINATES TO RESTART FILE AT STEP 1390000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1390000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1391000 1.22311 -14.551 -36.9979 -14.551 -157.161 -189.669 -36.9964 -189.668 -58.532 GPRESSURE: 1391000 24.5712 53.7451 103.109 -40.3078 -79.9858 -114.452 -50.3442 -210.526 -50.9879 PRESSAVG: 1391000 27.4048 5.80035 -4.29818 5.80034 -32.3507 -23.4496 -4.29818 -23.4496 12.9724 GPRESSAVG: 1391000 27.246 5.62532 -3.90857 5.798 -32.6176 -23.8113 -4.43799 -23.134 13.2001 TIMING: 1391000 CPU: 3613.21, 0.00271076/step Wall: 3613.21, 0.00271076/step, 6.48249 hours remaining, 207.781250 MB of memory in use. ENERGY: 1391000 600.3151 1782.6543 1732.8062 101.3231 -212704.1330 18349.5441 0.0000 0.0000 34640.5708 -155496.9193 300.4210 -190137.4902 -155401.6341 298.5110 -71.4898 -35.4675 560808.9322 2.6755 2.6095 PRESSURE: 1392000 -231.21 -163.195 -114.176 -163.195 -17.4789 -95.1535 -114.176 -95.1559 299.014 GPRESSURE: 1392000 -142.739 -239.962 -119.106 -67.3804 -3.2378 -99.6297 -43.6298 -72.5656 291.453 PRESSAVG: 1392000 7.16499 -6.65511 13.8528 -6.65507 -4.62316 -10.2169 13.8527 -10.2169 4.99462 GPRESSAVG: 1392000 7.41173 -6.32336 13.6393 -6.30325 -4.66131 -10.0271 13.8588 -10.5696 4.9714 TIMING: 1392000 CPU: 3615.79, 0.00258307/step Wall: 3615.79, 0.00258307/step, 6.17641 hours remaining, 207.781250 MB of memory in use. ENERGY: 1392000 581.9320 1749.2300 1739.4498 94.0762 -212652.1674 18322.1379 0.0000 0.0000 34390.4497 -155774.8918 298.2518 -190165.3416 -155678.1304 298.9110 16.7751 48.4919 560664.9792 2.5121 2.5739 LDB: ============= START OF LOAD BALANCING ============== 3619.72 LDB: ============== END OF LOAD BALANCING =============== 3619.72 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3619.72 LDB: ============= START OF LOAD BALANCING ============== 3619.98 LDB: Largest compute 5830 load 0.024493 is 20.5% of average load 0.119628 LDB: Average compute 0.001343 is 1.1% of average load 0.119628 LDB: TIME 3619.98 LOAD: AVG 0.119628 MAX 0.161997 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.852 MB LDB: TIME 3619.98 LOAD: AVG 0.119628 MAX 0.161997 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.852 MB LDB: TIME 3619.98 LOAD: AVG 0.119628 MAX 0.161997 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.852 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3619.98 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3619.99 PRESSURE: 1393000 19.597 77.3288 -68.2457 77.3288 -78.726 190.754 -68.2458 190.755 255.129 GPRESSURE: 1393000 32.7772 2.8061 -97.6977 85.6566 21.5398 167.389 -48.713 154.413 253.029 PRESSAVG: 1393000 18.7427 -5.06093 -25.0644 -5.06094 -23.9025 -6.01484 -25.0644 -6.01481 26.106 GPRESSAVG: 1393000 18.513 -5.14832 -25.3772 -5.06835 -23.7232 -5.96849 -24.8205 -5.57973 26.1673 TIMING: 1393000 CPU: 3618.39, 0.00259771/step Wall: 3618.39, 0.00259771/step, 6.2107 hours remaining, 207.062500 MB of memory in use. ENERGY: 1393000 604.7563 1775.4092 1735.9833 104.5559 -212525.3409 18493.9871 0.0000 0.0000 34345.6093 -155465.0399 297.8629 -189810.6492 -155374.9097 298.1648 65.3334 102.4487 562260.8344 6.9820 6.9857 PRESSURE: 1394000 -8.32978 -122.025 126.675 -122.025 -48.1665 -12.5195 126.675 -12.5206 190.147 GPRESSURE: 1394000 27.9198 -139.559 128.761 -32.461 -9.97748 -80.4829 24.6896 -2.40715 213.916 PRESSAVG: 1394000 -3.7633 4.84428 5.69697 4.84429 35.0548 47.2016 5.69697 47.2016 -37.0249 GPRESSAVG: 1394000 -3.81686 4.77358 6.46073 4.7476 35.0046 47.5145 5.38835 46.8479 -36.8859 TIMING: 1394000 CPU: 3620.97, 0.00258674/step Wall: 3620.97, 0.00258674/step, 6.18375 hours remaining, 207.062500 MB of memory in use. ENERGY: 1394000 620.8508 1795.6463 1729.0748 107.2851 -212638.0210 18337.6120 0.0000 0.0000 34562.8928 -155484.6592 299.7473 -190047.5520 -155384.0258 299.4267 44.5503 77.2861 560083.9432 -1.9111 -1.8994 PRESSURE: 1395000 -206.783 -58.9322 -101.231 -58.9316 -40.2507 -0.102069 -101.231 -0.101545 -174.126 GPRESSURE: 1395000 -215.936 3.86773 -75.6401 -62.4358 23.2664 -6.18198 -98.6214 -72.1784 -130.548 PRESSAVG: 1395000 15.0754 9.64754 -3.75758 9.64757 -12.3383 -1.45143 -3.7576 -1.45148 6.52755 GPRESSAVG: 1395000 15.2114 9.81085 -4.12872 9.767 -12.3105 -1.50078 -3.78722 -1.44101 6.58374 TIMING: 1395000 CPU: 3623.55, 0.00258015/step Wall: 3623.55, 0.00258015/step, 6.16727 hours remaining, 207.062500 MB of memory in use. ENERGY: 1395000 625.5104 1780.9310 1733.6382 109.6765 -212180.3053 17947.3487 0.0000 0.0000 34623.0315 -155360.1690 300.2689 -189983.2004 -155270.3218 298.9982 -140.3867 -107.7393 562031.0060 3.0882 3.1615 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1395000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1395000 WRITING COORDINATES TO RESTART FILE AT STEP 1395000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1395000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1396000 -113.064 -29.205 14.4399 -29.2063 71.7685 222.031 14.4391 222.03 8.42791 GPRESSURE: 1396000 -36.1863 -98.479 19.9038 25.1916 86.9714 317.447 5.17113 113.716 10.9413 PRESSAVG: 1396000 -8.76605 2.81401 7.73457 2.814 19.7829 18.0843 7.73451 18.0843 -3.82504 GPRESSAVG: 1396000 -8.87788 2.74466 7.66973 2.5916 19.8465 17.9819 8.03042 18.0914 -3.82725 TIMING: 1396000 CPU: 3626.15, 0.00259507/step Wall: 3626.15, 0.00259507/step, 6.20221 hours remaining, 207.062500 MB of memory in use. ENERGY: 1396000 620.6127 1740.0011 1705.0023 102.7947 -212482.6164 18320.6681 0.0000 0.0000 34359.8026 -155633.7349 297.9860 -189993.5375 -155540.6156 298.9776 -10.9559 20.5755 561420.0902 2.3973 2.3805 LDB: ============= START OF LOAD BALANCING ============== 3630.07 LDB: ============== END OF LOAD BALANCING =============== 3630.07 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3630.08 LDB: ============= START OF LOAD BALANCING ============== 3630.33 LDB: Largest compute 5830 load 0.023267 is 19.5% of average load 0.119579 LDB: Average compute 0.001346 is 1.1% of average load 0.119579 LDB: TIME 3630.34 LOAD: AVG 0.119579 MAX 0.161386 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.43 MB LDB: TIME 3630.34 LOAD: AVG 0.119579 MAX 0.161386 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.633 MB LDB: TIME 3630.34 LOAD: AVG 0.119579 MAX 0.161386 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.633 MB LDB: ============== END OF LOAD BALANCING =============== 3630.34 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3630.34 PRESSURE: 1397000 -5.05732 55.8843 5.43516 55.8833 177.759 0.915839 5.43487 0.915669 28.2775 GPRESSURE: 1397000 40.1659 -29.7477 31.7593 37.5712 210.079 14.006 -45.8889 24.8054 44.0942 PRESSAVG: 1397000 -5.26392 -34.8498 -21.0174 -34.8497 15.4921 -1.5552 -21.0175 -1.55521 -24.8263 GPRESSAVG: 1397000 -5.21031 -34.9722 -20.915 -34.9665 15.4883 -1.30175 -21.1966 -1.88027 -24.9537 TIMING: 1397000 CPU: 3628.74, 0.00258828/step Wall: 3628.74, 0.00258828/step, 6.18528 hours remaining, 205.648438 MB of memory in use. ENERGY: 1397000 589.4396 1771.5596 1713.7426 91.7233 -212162.7562 18124.3576 0.0000 0.0000 34356.6412 -155515.2922 297.9586 -189871.9334 -155419.7822 298.2335 66.9930 98.1131 561781.4552 -4.8660 -4.8919 PRESSURE: 1398000 31.3474 -49.3313 -50.7092 -49.3321 -168.217 37.5789 -50.7085 37.5806 -213 GPRESSURE: 1398000 104.306 -21.2385 -26.3045 -119.237 -122.811 -17.0949 -47.349 48.9313 -238.494 PRESSAVG: 1398000 -13.2347 -27.5506 -2.30712 -27.5506 5.04054 2.37451 -2.30711 2.37454 5.13926 GPRESSAVG: 1398000 -12.9141 -27.9103 -2.43487 -27.311 4.97077 2.09281 -2.29718 2.88348 4.93968 TIMING: 1398000 CPU: 3631.31, 0.00257558/step Wall: 3631.31, 0.00257558/step, 6.15419 hours remaining, 205.648438 MB of memory in use. ENERGY: 1398000 605.9494 1750.3177 1703.6175 93.4224 -212712.3873 18310.6521 0.0000 0.0000 34423.3082 -155825.1199 298.5368 -190248.4281 -155730.7139 297.8187 -116.6230 -85.6664 562782.5290 -1.0183 -1.0012 PRESSURE: 1399000 -19.3699 41.5789 79.9244 41.5783 117.773 -10.7678 79.9241 -10.7678 -0.0733914 GPRESSURE: 1399000 17.9259 -2.80929 24.3179 -30.7911 136.957 -45.5157 83.2365 50.6053 47.9583 PRESSAVG: 1399000 36.1409 12.6555 -10.6904 12.6555 -8.51403 -7.28401 -10.6903 -7.28406 -8.53079 GPRESSAVG: 1399000 35.8384 13.4806 -10.1782 12.4243 -8.43247 -7.58299 -11.3455 -7.15518 -8.37161 TIMING: 1399000 CPU: 3633.9, 0.00258451/step Wall: 3633.9, 0.00258451/step, 6.17482 hours remaining, 205.648438 MB of memory in use. ENERGY: 1399000 592.7489 1757.9795 1738.8254 94.3451 -212669.0981 18255.3001 0.0000 0.0000 34453.7054 -155776.1937 298.8004 -190229.8991 -155685.5846 297.3677 32.7766 67.6137 561532.4836 6.3654 6.3448 PRESSURE: 1400000 -58.6238 -43.8256 -48.4494 -43.8248 -217.842 241.615 -48.4487 241.615 -337.947 GPRESSURE: 1400000 -21.0084 -38.4094 -20.5175 8.26919 -200.89 216.669 -80.1251 293.258 -293.518 PRESSAVG: 1400000 14.1551 27.7586 -29.6328 27.7586 11.3173 10.5213 -29.6327 10.5213 -18.6298 GPRESSAVG: 1400000 14.4142 27.1739 -29.89 27.7396 11.1483 11.4082 -29.3831 9.71237 -18.4909 TIMING: 1400000 CPU: 3636.48, 0.0025816/step Wall: 3636.48, 0.0025816/step, 6.16715 hours remaining, 205.648438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1400000 631.5848 1767.8978 1709.5445 109.8212 -212132.2162 18007.4403 0.0000 0.0000 34296.9507 -155608.9768 297.4409 -189905.9274 -155512.1213 298.5490 -204.8042 -171.8055 562484.5646 2.2809 2.3572 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1400000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1400000 WRITING COORDINATES TO RESTART FILE AT STEP 1400000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1400000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 3640.42 LDB: ============== END OF LOAD BALANCING =============== 3640.42 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3640.43 LDB: ============= START OF LOAD BALANCING ============== 3640.68 LDB: Largest compute 5830 load 0.022963 is 19.2% of average load 0.119546 LDB: Average compute 0.001345 is 1.1% of average load 0.119546 LDB: TIME 3640.69 LOAD: AVG 0.119546 MAX 0.163154 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.441 MB LDB: TIME 3640.69 LOAD: AVG 0.119546 MAX 0.163154 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.512 MB LDB: TIME 3640.69 LOAD: AVG 0.119546 MAX 0.163154 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.512 MB LDB: ============== END OF LOAD BALANCING =============== 3640.69 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3640.69 PRESSURE: 1401000 -67.3713 13.5304 -84.1931 13.53 40.9092 -20.2819 -84.1926 -20.2804 12.0576 GPRESSURE: 1401000 -22.0937 53.9528 -102.08 0.709489 68.7553 6.62029 -57.0601 -63.6889 28.6559 PRESSAVG: 1401000 -25.258 -3.64334 -6.28597 -3.64335 -24.3827 30.2926 -6.28595 30.2926 46.9265 GPRESSAVG: 1401000 -25.2609 -3.48012 -6.41863 -3.73492 -24.181 29.7597 -6.25014 30.7491 46.804 TIMING: 1401000 CPU: 3639.09, 0.00260949/step Wall: 3639.09, 0.00260949/step, 6.23306 hours remaining, 207.363281 MB of memory in use. ENERGY: 1401000 593.9608 1791.7110 1720.0325 108.7091 -212218.3514 18329.5661 0.0000 0.0000 34481.5404 -155192.8315 299.0418 -189674.3720 -155106.9848 299.2887 -4.8015 25.1058 562599.3411 -0.9047 -0.8793 PRESSURE: 1402000 154.043 -117.449 -31.6001 -117.45 -31.996 172.764 -31.6013 172.763 -159.356 GPRESSURE: 1402000 185.691 -88.6157 50.7785 -80.1605 -11.8947 232.334 -88.814 198.272 -130.227 PRESSAVG: 1402000 21.457 4.87408 -17.2893 4.87407 -31.64 -14.678 -17.2893 -14.678 10.8601 GPRESSAVG: 1402000 21.216 4.72585 -16.6167 5.03389 -31.234 -14.7527 -17.6849 -14.4266 10.7334 TIMING: 1402000 CPU: 3641.66, 0.00257514/step Wall: 3641.66, 0.00257514/step, 6.15029 hours remaining, 207.769531 MB of memory in use. ENERGY: 1402000 603.5376 1745.7637 1712.4513 102.6345 -212263.4220 18164.0471 0.0000 0.0000 34501.6603 -155433.3276 299.2163 -189934.9879 -155343.5588 299.2706 -12.4361 14.5232 561423.1751 0.2257 0.2385 PRESSURE: 1403000 -289.476 -6.94418 84.5268 -6.9447 -122.634 1.74586 84.5257 1.74489 -354.034 GPRESSURE: 1403000 -273.562 19.8083 42.367 -8.82635 -65.4947 12.8223 88.6705 46.4145 -324.282 PRESSAVG: 1403000 28.0209 14.7115 -3.83944 14.7115 -12.0964 6.05307 -3.83942 6.05306 -28.0621 GPRESSAVG: 1403000 28.175 14.4999 -4.00796 14.7644 -12.3401 5.96845 -3.49279 5.8032 -28.0397 TIMING: 1403000 CPU: 3644.24, 0.00257904/step Wall: 3644.24, 0.00257904/step, 6.15888 hours remaining, 207.972656 MB of memory in use. ENERGY: 1403000 620.7644 1802.8065 1733.4068 109.0733 -212173.6309 18074.6964 0.0000 0.0000 34394.7569 -155438.1267 298.2892 -189832.8835 -155346.7928 298.4445 -255.3817 -221.1128 562198.7913 -4.0459 -4.0683 PRESSURE: 1404000 -35.7376 193.282 -130.54 193.281 -213.664 -70.1511 -130.541 -70.1506 174.773 GPRESSURE: 1404000 -16.3879 96.8104 -149.852 303.859 -166.904 -48.3273 -196.439 -114.942 207.985 PRESSAVG: 1404000 -17.4911 13.863 26.8857 13.863 16.8509 3.07464 26.8857 3.07461 27.0034 GPRESSAVG: 1404000 -17.5406 13.8465 26.8451 14.0845 17.0568 3.23635 26.8627 3.33744 26.8446 TIMING: 1404000 CPU: 3646.82, 0.00258058/step Wall: 3646.82, 0.00258058/step, 6.16184 hours remaining, 207.972656 MB of memory in use. ENERGY: 1404000 580.6884 1758.1644 1727.6965 107.8723 -212163.2341 18174.3891 0.0000 0.0000 34216.3926 -155598.0308 296.7423 -189814.4234 -155508.3285 298.8874 -24.8762 8.2311 561423.2336 8.7878 8.7869 LDB: ============= START OF LOAD BALANCING ============== 3650.75 LDB: ============== END OF LOAD BALANCING =============== 3650.75 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3650.75 LDB: ============= START OF LOAD BALANCING ============== 3651.01 LDB: Largest compute 5830 load 0.023397 is 19.6% of average load 0.119615 LDB: Average compute 0.001343 is 1.1% of average load 0.119615 LDB: TIME 3651.02 LOAD: AVG 0.119615 MAX 0.16218 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.984 MB LDB: TIME 3651.02 LOAD: AVG 0.119615 MAX 0.16218 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.164 MB LDB: TIME 3651.02 LOAD: AVG 0.119615 MAX 0.16218 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.164 MB LDB: ============== END OF LOAD BALANCING =============== 3651.02 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3651.02 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1405000 WRITING COORDINATES TO RESTART FILE AT STEP 1405000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1405000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1405000 -232.182 53.2986 83.2103 53.2978 -168.527 -50.3217 83.2113 -50.3208 46.1085 GPRESSURE: 1405000 -237.72 -31.3248 61.0365 79.2605 -94.3335 -39.5547 176.64 -127.783 75.8131 PRESSAVG: 1405000 -31.3314 3.40863 -12.7332 3.40862 12.8574 -5.21349 -12.7332 -5.21343 20.7991 GPRESSAVG: 1405000 -31.1574 3.62862 -12.5958 3.30094 12.5527 -5.49337 -12.5226 -5.35506 21.1329 TIMING: 1405000 CPU: 3649.5, 0.00268129/step Wall: 3649.5, 0.00268129/step, 6.40159 hours remaining, 206.496094 MB of memory in use. ENERGY: 1405000 551.8480 1843.4895 1713.9592 93.4660 -212302.2801 18167.5863 0.0000 0.0000 34238.2891 -155693.6419 296.9322 -189931.9310 -155599.2720 298.1334 -118.2001 -85.4136 562712.5357 0.7750 0.8427 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1405000 PRESSURE: 1406000 -62.8227 -116.956 102.444 -116.956 15.8393 26.1517 102.445 26.1495 137.112 GPRESSURE: 1406000 -52.2223 -146.067 12.5031 -84.4923 47.3426 -38.3988 145.155 1.93508 201.743 PRESSAVG: 1406000 21.6294 10.4471 -23.753 10.4471 -16.8892 -2.16502 -23.753 -2.165 9.83797 GPRESSAVG: 1406000 21.5771 10.6691 -24.0255 10.1876 -16.8745 -2.22668 -23.6165 -2.2812 9.85901 TIMING: 1406000 CPU: 3652.09, 0.0025824/step Wall: 3652.09, 0.0025824/step, 6.16475 hours remaining, 206.496094 MB of memory in use. ENERGY: 1406000 590.6335 1740.2743 1720.3618 99.7952 -213049.4312 18412.6975 0.0000 0.0000 34609.1876 -155876.4813 300.1488 -190485.6689 -155782.5512 298.3139 30.0430 65.6213 560087.5623 4.8594 4.8539 PRESSURE: 1407000 -49.2161 119.832 -46.4942 119.832 40.0961 -88.4774 -46.4942 -88.4769 21.9036 GPRESSURE: 1407000 14.2318 256.868 -45.1792 126.291 77.4033 -77.5935 -3.89575 -34.5523 16.9125 PRESSAVG: 1407000 -31.3901 26.3038 0.799932 26.3038 17.5959 10.1274 0.799945 10.1273 11.2955 GPRESSAVG: 1407000 -31.2868 26.2951 0.686387 26.5593 17.5501 10.0516 1.05451 10.3112 11.2785 TIMING: 1407000 CPU: 3654.67, 0.00258369/step Wall: 3654.67, 0.00258369/step, 6.16712 hours remaining, 206.496094 MB of memory in use. ENERGY: 1407000 611.9960 1752.4508 1732.6923 105.5608 -212501.9133 18189.2732 0.0000 0.0000 34365.3906 -155744.5495 298.0345 -190109.9401 -155640.2125 297.7718 4.2612 36.1825 561727.7199 -0.8329 -0.8194 PRESSURE: 1408000 195.851 -15.4107 21.897 -15.4114 -294.735 27.3938 21.8968 27.3921 32.7085 GPRESSURE: 1408000 238.125 7.98526 73.1037 -26.7738 -340.273 48.9861 -25.7966 22.3288 139.84 PRESSAVG: 1408000 13.3416 30.1067 32.6804 30.1067 -14.7551 -0.881027 32.6804 -0.880969 11.6186 GPRESSAVG: 1408000 13.5003 29.9015 32.6961 30.2049 -14.7204 -0.884593 32.5963 -0.833283 11.6077 TIMING: 1408000 CPU: 3657.25, 0.00257821/step Wall: 3657.25, 0.00257821/step, 6.15333 hours remaining, 206.496094 MB of memory in use. ENERGY: 1408000 620.9336 1745.7753 1749.4476 110.3147 -212545.4979 18364.6211 0.0000 0.0000 34354.2442 -155600.1614 297.9378 -189954.4056 -155511.0942 298.3538 -22.0585 12.5643 560464.5668 3.4017 3.4626 LDB: ============= START OF LOAD BALANCING ============== 3661.17 LDB: ============== END OF LOAD BALANCING =============== 3661.17 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3661.17 LDB: ============= START OF LOAD BALANCING ============== 3661.43 LDB: Largest compute 5830 load 0.021870 is 18.3% of average load 0.119765 LDB: Average compute 0.001341 is 1.1% of average load 0.119765 LDB: TIME 3661.44 LOAD: AVG 0.119765 MAX 0.161446 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.137 MB LDB: TIME 3661.44 LOAD: AVG 0.119765 MAX 0.161446 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.156 MB LDB: TIME 3661.44 LOAD: AVG 0.119765 MAX 0.161446 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.156 MB LDB: ============== END OF LOAD BALANCING =============== 3661.44 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3661.44 PRESSURE: 1409000 194.919 39.4877 -48.5442 39.4879 16.7162 72.8732 -48.5448 72.873 46.7076 GPRESSURE: 1409000 216.829 68.8389 14.4352 18.5669 -18.4681 130.221 -107.835 3.74794 149.012 PRESSAVG: 1409000 -5.46458 -11.4053 -3.00145 -11.4052 10.8762 2.72625 -3.00143 2.72622 1.59997 GPRESSAVG: 1409000 -5.48902 -10.9669 -3.29688 -11.8814 10.8738 2.79529 -3.03705 2.71266 1.50743 TIMING: 1409000 CPU: 3659.84, 0.00259042/step Wall: 3659.84, 0.00259042/step, 6.18174 hours remaining, 206.671875 MB of memory in use. ENERGY: 1409000 603.8370 1759.8938 1726.4482 96.0788 -212335.1944 18421.2417 0.0000 0.0000 34297.7577 -155429.9372 297.4479 -189727.6949 -155342.2585 298.7986 86.1142 115.7908 561500.9119 2.3372 2.2974 PRESSURE: 1410000 292.765 93.3713 12.031 93.372 63.8668 39.4668 12.0321 39.4662 101.073 GPRESSURE: 1410000 281.503 122.786 -2.57544 11.9676 117.722 49.2074 -42.8245 -4.3744 147.275 PRESSAVG: 1410000 -10.1592 27.7994 -30.0402 27.7995 1.22638 -19.7728 -30.0402 -19.7728 4.0887 GPRESSAVG: 1410000 -10.3275 27.39 -29.4827 28.2069 1.43039 -20.2357 -30.2881 -19.5747 4.06002 TIMING: 1410000 CPU: 3662.42, 0.00257904/step Wall: 3662.42, 0.00257904/step, 6.15388 hours remaining, 206.972656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1410000 580.2531 1860.5056 1751.8030 89.3309 -212573.8909 18432.7554 0.0000 0.0000 34561.3964 -155297.8464 299.7344 -189859.2428 -155206.3277 299.8630 152.5684 182.1667 563302.1722 -1.6147 -1.6124 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1410000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1410000 WRITING COORDINATES TO RESTART FILE AT STEP 1410000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1410000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1411000 152.372 -115.925 51.9741 -115.926 78.6921 -93.8358 51.9747 -93.8362 -44.0883 GPRESSURE: 1411000 192.356 -112.153 80.3174 -81.7893 73.687 -84.5193 25.3359 -103.05 12.4178 PRESSAVG: 1411000 18.5195 -2.85946 18.4207 -2.85947 -18.8681 -3.49324 18.4207 -3.49326 -2.4726 GPRESSAVG: 1411000 18.3558 -2.87834 18.1713 -2.86811 -18.6684 -3.19431 18.0505 -3.58768 -2.55719 TIMING: 1411000 CPU: 3665.03, 0.00260952/step Wall: 3665.03, 0.00260952/step, 6.22589 hours remaining, 206.972656 MB of memory in use. ENERGY: 1411000 622.3818 1766.8305 1739.6530 94.4929 -212246.7505 18241.8192 0.0000 0.0000 34551.4230 -155230.1502 299.6479 -189781.5731 -155142.4013 299.9646 62.3253 92.8203 560089.8400 -0.9404 -0.9566 PRESSURE: 1412000 -155.028 137.222 185.012 137.222 -205.756 -94.1348 185.013 -94.1361 -40.2472 GPRESSURE: 1412000 -77.9895 80.0277 172.568 165.617 -213.862 -18.7501 131.189 -132.385 -18.3422 PRESSAVG: 1412000 24.84 -19.6184 -9.83031 -19.6184 32.4053 -5.4505 -9.83037 -5.45048 -39.1569 GPRESSAVG: 1412000 24.9161 -20.1397 -9.49393 -19.6111 32.3127 -5.08138 -10.1177 -5.79025 -38.9493 TIMING: 1412000 CPU: 3667.6, 0.00257658/step Wall: 3667.6, 0.00257658/step, 6.14658 hours remaining, 206.972656 MB of memory in use. ENERGY: 1412000 594.1281 1778.5741 1756.6895 98.8908 -211982.1922 18157.4739 0.0000 0.0000 34611.0644 -154985.3713 300.1651 -189596.4357 -154891.9216 300.9479 -133.6769 -103.3978 562608.0075 6.0295 6.0932 LDB: ============= START OF LOAD BALANCING ============== 3671.53 LDB: ============== END OF LOAD BALANCING =============== 3671.53 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3671.53 LDB: ============= START OF LOAD BALANCING ============== 3671.79 LDB: Largest compute 5830 load 0.022086 is 18.5% of average load 0.119623 LDB: Average compute 0.001339 is 1.1% of average load 0.119623 LDB: TIME 3671.79 LOAD: AVG 0.119623 MAX 0.161126 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.656 MB LDB: TIME 3671.79 LOAD: AVG 0.119623 MAX 0.161126 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.766 MB LDB: TIME 3671.79 LOAD: AVG 0.119623 MAX 0.161126 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.766 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3671.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3671.8 PRESSURE: 1413000 158.735 -269.089 14.6928 -269.089 78.0943 -95.1967 14.6933 -95.1964 68.0687 GPRESSURE: 1413000 185.927 -247.887 -27.7964 -253.287 39.3362 -68.791 29.3696 -47.7835 185.918 PRESSAVG: 1413000 -2.9912 24.66 7.15516 24.66 19.584 -22.211 7.15516 -22.211 2.22122 GPRESSAVG: 1413000 -3.18212 25.4921 6.79463 24.421 19.537 -22.1735 7.72109 -22.3433 2.42947 TIMING: 1413000 CPU: 3670.19, 0.00259009/step Wall: 3670.19, 0.00259008/step, 6.17807 hours remaining, 205.671875 MB of memory in use. ENERGY: 1413000 588.4178 1775.0888 1720.4492 98.0722 -212516.5857 18391.7914 0.0000 0.0000 34693.8908 -155248.8755 300.8834 -189942.7663 -155149.3959 299.5308 101.6327 137.0604 561413.7797 6.2713 6.2614 PRESSURE: 1414000 -288.505 34.298 -105.458 34.2972 11.2247 -39.714 -105.459 -39.713 -333.409 GPRESSURE: 1414000 -215.624 9.12134 -30.6416 66.7968 24.6321 -67.5894 -65.2354 4.86371 -316.832 PRESSAVG: 1414000 -12.3043 -11.6759 21.8643 -11.6759 11.0662 -32.962 21.8643 -32.9619 -16.277 GPRESSAVG: 1414000 -11.8706 -11.3887 21.7946 -11.6744 11.0038 -33.7974 21.8217 -32.7016 -16.5909 TIMING: 1414000 CPU: 3672.77, 0.00257953/step Wall: 3672.77, 0.00257953/step, 6.15219 hours remaining, 205.671875 MB of memory in use. ENERGY: 1414000 609.8542 1756.3776 1732.5948 88.9436 -211842.8176 17957.4484 0.0000 0.0000 34693.9517 -155003.6472 300.8839 -189697.5989 -154905.0984 299.2700 -203.5632 -169.2747 562823.8454 -5.8384 -5.8192 PRESSURE: 1415000 23.6837 154.644 33.9542 154.644 263.105 11.7405 33.9552 11.7406 -131.1 GPRESSURE: 1415000 -16.3163 111.707 34.6539 125.964 370.162 -16.1825 -4.74484 37.2011 -99.1222 PRESSAVG: 1415000 -3.89378 -1.22905 17.6804 -1.22906 10.3336 9.78915 17.6805 9.78918 -5.8082 GPRESSAVG: 1415000 -4.08624 -1.53733 17.8676 -1.05818 10.351 10.132 17.7236 9.64694 -5.67776 TIMING: 1415000 CPU: 3675.35, 0.00257735/step Wall: 3675.35, 0.00257735/step, 6.14626 hours remaining, 205.671875 MB of memory in use. ENERGY: 1415000 618.3928 1772.7748 1723.2404 98.2285 -212765.2283 18441.1107 0.0000 0.0000 34651.6748 -155459.8064 300.5173 -190111.4812 -155370.7633 299.7748 51.8964 84.9079 560725.8626 0.2105 0.1957 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1415000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1415000 WRITING COORDINATES TO RESTART FILE AT STEP 1415000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1415000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1416000 155.526 -11.2472 -46.4851 -11.2467 -20.6381 -81.2172 -46.4843 -81.2171 -145.917 GPRESSURE: 1416000 203.555 -16.0682 -92.7572 16.9992 7.2731 -90.8473 64.7154 -69.6035 -121.504 PRESSAVG: 1416000 6.46722 12.7724 -13.971 12.7724 -5.95646 -22.1187 -13.971 -22.1187 -18.7198 GPRESSAVG: 1416000 6.76949 12.8493 -13.8063 12.7511 -6.07652 -22.1024 -14.1992 -21.8419 -18.9598 TIMING: 1416000 CPU: 3678.06, 0.00270642/step Wall: 3678.06, 0.00270642/step, 6.45331 hours remaining, 205.671875 MB of memory in use. ENERGY: 1416000 577.2778 1752.5013 1716.4941 96.7455 -212001.5901 18188.8700 0.0000 0.0000 34477.3222 -155192.3793 299.0052 -189669.7014 -155101.4356 299.5992 -3.6762 29.7745 561567.4262 -6.0697 -6.0889 LDB: ============= START OF LOAD BALANCING ============== 3681.98 LDB: ============== END OF LOAD BALANCING =============== 3681.98 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3681.99 LDB: ============= START OF LOAD BALANCING ============== 3682.24 LDB: Largest compute 5830 load 0.023153 is 19.4% of average load 0.119598 LDB: Average compute 0.001343 is 1.1% of average load 0.119598 LDB: TIME 3682.25 LOAD: AVG 0.119598 MAX 0.161541 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.93 MB LDB: TIME 3682.25 LOAD: AVG 0.119598 MAX 0.161541 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.133 MB LDB: TIME 3682.25 LOAD: AVG 0.119598 MAX 0.161541 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.133 MB LDB: ============== END OF LOAD BALANCING =============== 3682.25 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3682.25 PRESSURE: 1417000 19.1583 -57.8336 -65.3122 -57.8337 17.248 -41.6174 -65.3114 -41.6189 32.7757 GPRESSURE: 1417000 48.0632 -64.4291 -14.2544 -94.4084 42.5703 -7.66872 -41.5869 -28.6775 71.4734 PRESSAVG: 1417000 42.1687 -12.0891 -27.3601 -12.0891 3.28247 23.5982 -27.3601 23.5982 -45.653 GPRESSAVG: 1417000 42.1001 -11.9877 -27.4952 -12.5686 3.06775 23.2831 -27.7414 23.4465 -45.449 TIMING: 1417000 CPU: 3680.65, 0.00258944/step Wall: 3680.65, 0.00258944/step, 6.17365 hours remaining, 207.972656 MB of memory in use. ENERGY: 1417000 592.3122 1799.9500 1734.6269 106.9968 -212281.1174 18174.9329 0.0000 0.0000 34540.5731 -155331.7256 299.5538 -189872.2987 -155244.0273 299.0151 23.0607 54.0356 560633.2634 -0.0673 -0.0937 PRESSURE: 1418000 -150.484 -20.4301 -43.6446 -20.4304 -323.975 -109.764 -43.6458 -109.764 -235.067 GPRESSURE: 1418000 -117.416 2.67827 -69.5944 -113.44 -326.441 -196.529 -20.9953 -71.9555 -168.699 PRESSAVG: 1418000 9.67906 5.01146 16.8613 5.01148 3.29411 -25.9474 16.8613 -25.9475 -12.8728 GPRESSAVG: 1418000 9.70186 4.60291 16.8428 5.944 3.34423 -25.9802 17.4973 -26.2271 -12.9207 TIMING: 1418000 CPU: 3683.22, 0.0025752/step Wall: 3683.22, 0.0025752/step, 6.13898 hours remaining, 208.316406 MB of memory in use. ENERGY: 1418000 610.1461 1795.4810 1737.9793 99.0056 -212226.9764 18000.1901 0.0000 0.0000 34730.1140 -155254.0605 301.1976 -189984.1745 -155162.2318 299.1834 -236.5086 -204.1854 561264.8304 0.0335 0.0418 PRESSURE: 1419000 -46.2678 39.34 7.2372 39.3391 220.117 -138.42 7.23823 -138.42 -101.425 GPRESSURE: 1419000 8.59292 -14.9683 -37.4104 85.0941 240.165 -132.169 20.3337 -150.836 -87.8465 PRESSAVG: 1419000 5.22682 8.17472 6.85053 8.17475 4.92341 4.63827 6.85053 4.63828 -4.70686 GPRESSAVG: 1419000 5.15213 8.67141 6.76091 7.88284 5.07945 4.62652 6.28468 4.75654 -4.59526 TIMING: 1419000 CPU: 3685.8, 0.00257481/step Wall: 3685.8, 0.00257481/step, 6.13733 hours remaining, 208.316406 MB of memory in use. ENERGY: 1419000 615.4569 1827.0525 1710.0562 99.1870 -212593.7922 18355.7677 0.0000 0.0000 34588.4898 -155397.7820 299.9693 -189986.2718 -155302.7464 299.7116 24.1412 53.6373 560729.4916 1.8145 1.8788 PRESSURE: 1420000 -42.4569 136.989 -11.8336 136.989 -18.3636 -9.59838 -11.8332 -9.59859 -286.733 GPRESSURE: 1420000 -80.0167 169.368 -77.6173 47.9514 43.9172 -9.45195 -42.3408 -59.7618 -210.399 PRESSAVG: 1420000 42.2419 2.96302 -15.509 2.96301 -8.4619 25.7951 -15.509 25.7951 -29.715 GPRESSAVG: 1420000 42.3684 2.50937 -15.4577 3.16716 -8.66383 25.5744 -15.2365 26.2409 -29.5793 TIMING: 1420000 CPU: 3688.37, 0.00257314/step Wall: 3688.37, 0.00257314/step, 6.13265 hours remaining, 208.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1420000 582.1489 1850.8249 1723.2181 111.6562 -211666.3353 17919.2804 0.0000 0.0000 34381.2898 -155097.9171 298.1724 -189479.2069 -155001.4892 299.6616 -115.8511 -82.1661 562064.9382 1.3550 1.3751 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1420000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1420000 WRITING COORDINATES TO RESTART FILE AT STEP 1420000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1420000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 3692.42 LDB: ============== END OF LOAD BALANCING =============== 3692.42 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3692.42 LDB: ============= START OF LOAD BALANCING ============== 3692.68 LDB: Largest compute 5830 load 0.022605 is 18.9% of average load 0.119572 LDB: Average compute 0.001345 is 1.1% of average load 0.119572 LDB: TIME 3692.68 LOAD: AVG 0.119572 MAX 0.159647 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.5 MB LDB: TIME 3692.68 LOAD: AVG 0.119572 MAX 0.159647 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.504 MB LDB: TIME 3692.68 LOAD: AVG 0.119572 MAX 0.159647 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.504 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3692.68 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3692.69 PRESSURE: 1421000 -235.23 -59.0796 87.673 -59.0783 50.9385 19.6844 87.6718 19.6843 -247.935 GPRESSURE: 1421000 -216.182 -107.982 24.2098 -124.391 52.5852 -50.7517 139.014 29.3244 -181.555 PRESSAVG: 1421000 16.4415 -1.39448 -3.00718 -1.39452 19.9139 11.3089 -3.0072 11.3089 -18.1717 GPRESSAVG: 1421000 16.6326 -1.40075 -3.37138 -1.3697 19.9409 11.6182 -3.00769 11.1049 -18.3735 TIMING: 1421000 CPU: 3691.08, 0.00270948/step Wall: 3691.08, 0.00270948/step, 6.45684 hours remaining, 208.847656 MB of memory in use. ENERGY: 1421000 599.5157 1763.2356 1729.6339 107.2607 -212159.2561 18125.2862 0.0000 0.0000 34270.8153 -155563.5087 297.2143 -189834.3240 -155474.0188 299.2758 -144.0754 -115.0505 562263.2160 6.0612 6.0667 PRESSURE: 1422000 -98.2555 35.9931 -28.7585 35.9929 9.14597 -32.1765 -28.7585 -32.1763 -24.5146 GPRESSURE: 1422000 -30.1937 36.3155 -36.2937 4.32882 -19.7554 45.649 -6.94676 -69.7658 30.2025 PRESSAVG: 1422000 0.00227414 6.57021 0.862378 6.57019 18.0646 14.3573 0.862376 14.3574 -19.8588 GPRESSAVG: 1422000 0.0327743 6.66051 1.07787 6.51325 17.911 14.5616 1.00128 14.062 -19.6014 TIMING: 1422000 CPU: 3693.65, 0.00257067/step Wall: 3693.65, 0.00257067/step, 6.12533 hours remaining, 208.957031 MB of memory in use. ENERGY: 1422000 619.5889 1783.3116 1718.4193 108.1533 -212301.6343 18219.5992 0.0000 0.0000 34472.0571 -155380.5049 298.9596 -189852.5620 -155288.3893 299.0494 -37.8747 -6.5822 561837.2486 -0.5973 -0.5525 PRESSURE: 1423000 -16.3492 -62.033 -18.6634 -62.0332 6.29187 -69.3705 -18.6636 -69.3711 -80.948 GPRESSURE: 1423000 14.7839 -51.2372 -70.6279 -131.208 84.5666 -102.813 25.2281 -99.7092 -78.9251 PRESSAVG: 1423000 -41.231 -4.85798 2.01373 -4.85797 28.0679 21.6377 2.01372 21.6377 19.7651 GPRESSAVG: 1423000 -41.4764 -4.63453 2.32105 -4.86482 28.2174 20.9721 1.81786 21.9542 19.9081 TIMING: 1423000 CPU: 3696.23, 0.0025762/step Wall: 3696.23, 0.0025762/step, 6.13781 hours remaining, 208.972656 MB of memory in use. ENERGY: 1423000 591.4859 1755.0628 1719.1800 107.0782 -212564.9393 18194.0834 0.0000 0.0000 34495.4944 -155702.5547 299.1628 -190198.0491 -155611.1762 298.9189 -30.3351 6.8085 560970.7199 2.2007 2.2164 PRESSURE: 1424000 -133.382 0.0447237 -47.0954 0.0455023 271.991 -117.191 -47.0955 -117.191 130.688 GPRESSURE: 1424000 -49.7069 -41.789 -144.016 6.14752 240.246 -78.1578 5.25126 -186.02 183.439 PRESSAVG: 1424000 -25.3977 -13.1863 -7.32835 -13.1862 6.52417 -19.6612 -7.32837 -19.6612 23.5985 GPRESSAVG: 1424000 -25.4846 -12.7422 -7.37007 -13.5708 6.41416 -19.5535 -7.60605 -19.6528 23.4833 TIMING: 1424000 CPU: 3698.81, 0.00258046/step Wall: 3698.81, 0.00258046/step, 6.14723 hours remaining, 208.972656 MB of memory in use. ENERGY: 1424000 584.0597 1841.3791 1730.8909 99.1895 -212494.4398 18397.6687 0.0000 0.0000 34318.4088 -155522.8431 297.6270 -189841.2519 -155430.2267 298.6817 89.7657 124.6594 560865.1612 1.5750 1.4709 LDB: ============= START OF LOAD BALANCING ============== 3702.74 LDB: ============== END OF LOAD BALANCING =============== 3702.74 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3702.74 LDB: ============= START OF LOAD BALANCING ============== 3703 LDB: Largest compute 5840 load 0.021795 is 18.2% of average load 0.119656 LDB: Average compute 0.001340 is 1.1% of average load 0.119656 LDB: TIME 3703 LOAD: AVG 0.119656 MAX 0.162089 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.055 MB LDB: TIME 3703 LOAD: AVG 0.119656 MAX 0.162089 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.172 MB LDB: TIME 3703 LOAD: AVG 0.119656 MAX 0.162089 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.172 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3703 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3703.01 PRESSURE: 1425000 -170.808 -32.3307 43.3842 -32.33 -61.6589 -64.1753 43.3846 -64.1736 -217.144 GPRESSURE: 1425000 -89.1857 -3.03579 67.2384 0.731476 -99.0544 -160.837 5.69046 -35.8936 -160.811 PRESSAVG: 1425000 -33.064 -11.4467 -12.7945 -11.4467 32.5848 -19.2589 -12.7945 -19.2589 -10.4624 GPRESSAVG: 1425000 -32.8116 -11.6661 -12.5404 -11.1289 32.4582 -18.8739 -13.1114 -19.5426 -10.7007 TIMING: 1425000 CPU: 3701.4, 0.0025941/step Wall: 3701.4, 0.0025941/step, 6.179 hours remaining, 206.980469 MB of memory in use. ENERGY: 1425000 634.4754 1800.9435 1740.7994 110.4223 -212596.2355 18156.8889 0.0000 0.0000 34625.6567 -155527.0494 300.2917 -190152.7061 -155438.5329 298.8555 -149.8703 -116.3502 561684.5908 -3.6472 -3.6847 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1425000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1425000 WRITING COORDINATES TO RESTART FILE AT STEP 1425000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1425000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1426000 108.657 145.767 215.024 145.767 90.9891 -49.8616 215.023 -49.8606 81.291 GPRESSURE: 1426000 143.342 201.495 172.648 82.4558 87.9061 -130.434 154.59 8.55284 149.515 PRESSAVG: 1426000 4.32805 -34.5801 -19.2752 -34.5801 -18.289 -5.63414 -19.2752 -5.63418 12.1862 GPRESSAVG: 1426000 4.42253 -34.1938 -19.94 -34.7473 -18.0458 -6.30848 -18.5388 -5.37596 12.1711 TIMING: 1426000 CPU: 3704.01, 0.00260987/step Wall: 3704.01, 0.00260987/step, 6.21584 hours remaining, 207.003906 MB of memory in use. ENERGY: 1426000 613.0056 1815.3702 1725.5573 104.9655 -212330.1324 18308.4043 0.0000 0.0000 34450.5549 -155312.2746 298.7731 -189762.8294 -155216.9095 298.9302 93.6455 126.9209 561089.5443 -0.5916 -0.4841 PRESSURE: 1427000 -314.448 79.7189 31.4773 79.7178 -324.836 -16.8588 31.4787 -16.859 -157.839 GPRESSURE: 1427000 -304.156 2.37491 -10.7257 83.2661 -293.804 29.3342 86.8142 -109.573 -109.901 PRESSAVG: 1427000 16.4681 -46.9971 16.4361 -46.9971 -22.0655 1.08832 16.4361 1.08831 28.2431 GPRESSAVG: 1427000 16.3232 -47.546 16.7867 -46.9198 -21.9261 1.43628 16.1365 0.914555 28.2518 TIMING: 1427000 CPU: 3706.58, 0.00256984/step Wall: 3706.58, 0.00256984/step, 6.11978 hours remaining, 207.003906 MB of memory in use. ENERGY: 1427000 611.8008 1820.5772 1744.7282 100.6140 -211707.2481 17719.0039 0.0000 0.0000 34514.9151 -155195.6090 299.3312 -189710.5241 -155096.6444 299.7305 -265.7076 -235.9537 561298.1634 7.5485 7.5496 PRESSURE: 1428000 -93.2105 74.9647 45.0046 74.9654 -131.292 33.1813 45.004 33.184 71.8062 GPRESSURE: 1428000 -34.3066 129.682 36.1346 -29.6914 -47.5794 -4.95699 126.72 -10.2726 34.9442 PRESSAVG: 1428000 0.858405 -31.457 -14.3659 -31.457 5.64902 -9.92525 -14.3659 -9.92522 -11.1565 GPRESSAVG: 1428000 0.950651 -31.1471 -14.2264 -31.5034 5.31238 -9.72702 -14.1498 -9.77572 -11.0161 TIMING: 1428000 CPU: 3709.15, 0.00257161/step Wall: 3709.15, 0.00257161/step, 6.12329 hours remaining, 207.003906 MB of memory in use. ENERGY: 1428000 616.9786 1850.0249 1729.9398 99.5667 -212039.0362 18140.3235 0.0000 0.0000 34433.9748 -155168.2278 298.6293 -189602.2026 -155075.9091 300.0499 -50.8988 -15.6473 560505.0079 -1.5497 -1.5843 LDB: ============= START OF LOAD BALANCING ============== 3713.08 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 3713.08 LDB: =============== DONE WITH MIGRATION ================ 3713.08 LDB: ============= START OF LOAD BALANCING ============== 3713.34 LDB: Largest compute 5830 load 0.020912 is 17.5% of average load 0.119631 LDB: Average compute 0.001342 is 1.1% of average load 0.119631 LDB: TIME 3713.34 LOAD: AVG 0.119631 MAX 0.162978 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.16 MB LDB: TIME 3713.34 LOAD: AVG 0.119631 MAX 0.162978 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.16 MB LDB: TIME 3713.34 LOAD: AVG 0.119631 MAX 0.162978 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.16 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3713.34 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3713.35 PRESSURE: 1429000 -50.7141 61.868 -83.8404 61.868 -52.1633 1.6314 -83.8403 1.63102 65.3479 GPRESSURE: 1429000 -19.7192 164.408 -49.4488 -0.533358 -29.5889 -57.911 -31.0337 -40.9845 104.998 PRESSAVG: 1429000 -41.2808 -2.68077 -45.5982 -2.68081 12.1125 5.70202 -45.5982 5.702 34.3011 GPRESSAVG: 1429000 -41.4004 -2.60827 -45.6817 -2.95701 12.0864 5.80942 -45.6928 5.41696 34.3087 TIMING: 1429000 CPU: 3711.74, 0.00258597/step Wall: 3711.74, 0.00258597/step, 6.15677 hours remaining, 206.953125 MB of memory in use. ENERGY: 1429000 636.0320 1777.9913 1730.2534 107.9431 -212274.9479 18154.0048 0.0000 0.0000 34563.6407 -155305.0826 299.7538 -189868.7233 -155209.7278 299.7951 -12.5098 18.5634 560952.9260 1.7109 1.6649 PRESSURE: 1430000 -250.558 28.4358 23.1279 28.4355 -300.406 35.3706 23.1282 35.371 43.7779 GPRESSURE: 1430000 -161.766 35.5944 65.511 37.2874 -314.476 -16.0182 74.5369 63.0522 64.118 PRESSAVG: 1430000 -19.2631 11.9547 21.9624 11.9547 9.06062 13.9721 21.9623 13.9721 -1.57488 GPRESSAVG: 1430000 -19.1553 12.001 22.0116 12.1267 8.99406 13.9641 21.7614 14.1393 -1.48912 TIMING: 1430000 CPU: 3714.31, 0.00257135/step Wall: 3714.31, 0.00257135/step, 6.12124 hours remaining, 206.953125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1430000 624.0711 1779.1365 1738.5518 103.9748 -211633.8217 17876.0750 0.0000 0.0000 34410.0589 -155101.9536 298.4219 -189512.0125 -155007.0394 299.6100 -169.0620 -137.3744 563810.6208 -3.9258 -3.8835 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1430000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1430000 WRITING COORDINATES TO RESTART FILE AT STEP 1430000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1430000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1431000 271.836 61.8847 59.2434 61.8835 -95.3094 -43.4076 59.2436 -43.4067 145.609 GPRESSURE: 1431000 317.776 9.54157 19.857 70.2843 -76.8639 35.8355 5.75596 -39.2576 170.928 PRESSAVG: 1431000 -10.0552 -4.30985 -1.9007 -4.30987 8.144 36.0234 -1.90074 36.0234 7.52925 GPRESSAVG: 1431000 -10.0013 -4.51595 -1.62141 -4.19186 8.19522 35.837 -1.74992 36.0877 7.48355 TIMING: 1431000 CPU: 3716.9, 0.0025931/step Wall: 3716.9, 0.0025931/step, 6.1723 hours remaining, 206.964844 MB of memory in use. ENERGY: 1431000 624.3142 1791.9625 1726.3764 108.0370 -212304.2752 18511.3788 0.0000 0.0000 34539.8775 -155002.3287 299.5477 -189542.2062 -154905.4521 300.1106 107.3785 137.2801 563113.6644 1.8727 1.8925 PRESSURE: 1432000 -212.584 3.82718 51.6184 3.82729 109.755 -142.703 51.6179 -142.703 -87.1791 GPRESSURE: 1432000 -153.32 50.3727 73.372 18.0678 166.26 -205.099 -15.9346 -213.035 -98.9625 PRESSAVG: 1432000 59.9322 8.89301 -0.850229 8.89303 -28.8868 -24.783 -0.850224 -24.783 -14.5476 GPRESSAVG: 1432000 60.1418 8.84355 -0.511752 8.81401 -28.923 -24.6191 -1.28771 -24.695 -14.6729 TIMING: 1432000 CPU: 3719.48, 0.00257304/step Wall: 3719.48, 0.00257304/step, 6.12382 hours remaining, 206.964844 MB of memory in use. ENERGY: 1432000 620.3028 1820.7440 1725.8080 95.4343 -212017.3768 18116.1113 0.0000 0.0000 34438.6712 -155200.3052 298.6700 -189638.9765 -155108.4901 300.4355 -63.3360 -28.6743 561368.9232 5.4993 5.5153 LDB: ============= START OF LOAD BALANCING ============== 3723.4 LDB: ============== END OF LOAD BALANCING =============== 3723.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3723.41 LDB: ============= START OF LOAD BALANCING ============== 3723.66 LDB: Largest compute 5830 load 0.021944 is 18.3% of average load 0.119606 LDB: Average compute 0.001344 is 1.1% of average load 0.119606 LDB: TIME 3723.67 LOAD: AVG 0.119606 MAX 0.159009 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.688 MB LDB: TIME 3723.67 LOAD: AVG 0.119606 MAX 0.159009 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.762 MB LDB: TIME 3723.67 LOAD: AVG 0.119606 MAX 0.159009 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.762 MB LDB: ============== END OF LOAD BALANCING =============== 3723.67 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3723.67 PRESSURE: 1433000 -178.028 88.3043 102.764 88.3044 90.7074 -104.556 102.764 -104.555 -41.7506 GPRESSURE: 1433000 -146.773 42.663 85.2958 94.2476 126.659 -99.397 61.3544 -135.116 2.93831 PRESSAVG: 1433000 2.86383 14.6497 16.2649 14.6497 -40.6419 -2.96695 16.2649 -2.96693 21.7348 GPRESSAVG: 1433000 2.98232 14.6791 16.0658 14.5176 -40.6458 -2.67724 16.546 -3.27123 21.8016 TIMING: 1433000 CPU: 3722.07, 0.00259509/step Wall: 3722.07, 0.00259509/step, 6.17559 hours remaining, 207.429688 MB of memory in use. ENERGY: 1433000 626.6219 1802.1280 1694.7883 97.3584 -212505.2244 18281.0281 0.0000 0.0000 34903.5208 -155099.7788 302.7014 -190003.2996 -154998.8931 299.6725 -43.0239 -5.7252 561946.3970 -5.3478 -5.2873 PRESSURE: 1434000 -320.887 24.3017 127.464 24.3014 -323.293 -139.931 127.463 -139.931 -215.072 GPRESSURE: 1434000 -284.751 31.9076 109.685 -12.1537 -294.839 -192.597 182.383 -14.8804 -168.035 PRESSAVG: 1434000 11.338 -1.5368 8.98804 -1.53682 17.2372 7.43983 8.98804 7.4398 -7.83497 GPRESSAVG: 1434000 11.0645 -1.85498 8.44245 -0.994346 17.4651 7.3647 9.54066 7.59422 -7.60816 TIMING: 1434000 CPU: 3724.65, 0.00258052/step Wall: 3724.65, 0.00258052/step, 6.1402 hours remaining, 207.429688 MB of memory in use. ENERGY: 1434000 590.4931 1794.0296 1717.1600 114.1899 -211734.1572 17852.9484 0.0000 0.0000 34361.1062 -155304.2300 297.9973 -189665.3361 -155215.5888 299.7569 -286.4174 -249.2084 563299.6665 6.9134 6.9738 PRESSURE: 1435000 157.016 119.921 -12.2875 119.921 -52.4856 9.01219 -12.2884 9.01264 34.0524 GPRESSURE: 1435000 190.304 161.09 -52.7183 28.9013 -45.966 -12.6581 -90.9929 44.9885 84.5416 PRESSAVG: 1435000 33.9226 14.7889 9.95329 14.789 -33.2763 37.3484 9.95327 37.3484 -18.4457 GPRESSAVG: 1435000 33.8943 15.0689 10.1752 14.6258 -33.4949 37.517 9.53168 37.4875 -18.3801 TIMING: 1435000 CPU: 3727.22, 0.00256758/step Wall: 3727.22, 0.00256758/step, 6.10871 hours remaining, 207.773438 MB of memory in use. ENERGY: 1435000 593.0358 1767.3362 1763.0094 103.7034 -212416.2993 18326.5411 0.0000 0.0000 34442.0764 -155420.5970 298.6995 -189862.6734 -155325.6053 299.0667 46.1943 76.2933 560232.3303 -5.9331 -5.9936 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1435000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1435000 WRITING COORDINATES TO RESTART FILE AT STEP 1435000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1435000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1436000 58.5133 71.5448 -66.631 71.5455 -190.395 82.5029 -66.6302 82.5024 -201.092 GPRESSURE: 1436000 100.012 -0.818322 -106.561 114.347 -132.261 -7.62566 -90.1357 66.529 -198.8 PRESSAVG: 1436000 15.6258 22.8628 3.63584 22.8628 -18.6732 -6.70048 3.63587 -6.7005 -1.06437 GPRESSAVG: 1436000 15.5787 23.0128 3.81286 22.6398 -18.639 -6.90012 3.9234 -6.32793 -0.859588 TIMING: 1436000 CPU: 3729.92, 0.00269784/step Wall: 3729.92, 0.00269784/step, 6.41786 hours remaining, 207.773438 MB of memory in use. ENERGY: 1436000 597.9489 1758.0903 1709.6586 109.8294 -211771.2526 18020.3631 0.0000 0.0000 34419.2337 -155156.1286 298.5014 -189575.3623 -155059.0719 299.7719 -110.9913 -77.0163 563206.6952 -1.3706 -1.3066 LDB: ============= START OF LOAD BALANCING ============== 3733.84 LDB: ============== END OF LOAD BALANCING =============== 3733.84 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3733.85 LDB: ============= START OF LOAD BALANCING ============== 3734.1 LDB: Largest compute 5830 load 0.021982 is 18.4% of average load 0.119585 LDB: Average compute 0.001340 is 1.1% of average load 0.119585 LDB: TIME 3734.11 LOAD: AVG 0.119585 MAX 0.160041 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.531 MB LDB: TIME 3734.11 LOAD: AVG 0.119585 MAX 0.160041 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.734 MB LDB: TIME 3734.11 LOAD: AVG 0.119585 MAX 0.160041 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.734 MB LDB: ============== END OF LOAD BALANCING =============== 3734.11 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3734.11 PRESSURE: 1437000 152.617 71.3223 83.9896 71.3224 -25.9513 -50.3071 83.989 -50.3073 102.207 GPRESSURE: 1437000 186.468 -5.94248 48.1572 71.8054 0.234746 -35.381 145.993 -89.685 135.08 PRESSAVG: 1437000 -19.5348 24.9345 -10.2439 24.9345 -0.1465 41.2281 -10.2439 41.2281 27.5704 GPRESSAVG: 1437000 -19.603 24.6624 -10.5629 24.6483 0.0153206 40.9999 -10.3161 41.2934 27.6085 TIMING: 1437000 CPU: 3732.51, 0.00259037/step Wall: 3732.51, 0.00259037/step, 6.16148 hours remaining, 207.496094 MB of memory in use. ENERGY: 1437000 602.1955 1814.5337 1728.9469 104.7812 -212140.7036 18209.8490 0.0000 0.0000 34233.2248 -155447.1724 296.8883 -189680.3973 -155351.1054 299.2550 76.2908 107.2607 562279.2267 2.6297 2.6736 PRESSURE: 1438000 -1.48323 84.1118 23.8417 84.1111 73.5215 -106.656 23.8417 -106.656 -103.016 GPRESSURE: 1438000 12.7473 39.2176 -24.6394 73.3388 117.682 -5.14674 63.565 -134.86 -61.3595 PRESSAVG: 1438000 -15.4996 -31.0162 -16.6608 -31.0162 35.3344 -0.403768 -16.6608 -0.403764 -6.56239 GPRESSAVG: 1438000 -15.3606 -30.5497 -17.1014 -30.863 35.4253 -0.278037 -16.2193 -0.316425 -6.45672 TIMING: 1438000 CPU: 3735.08, 0.00257504/step Wall: 3735.08, 0.00257504/step, 6.1243 hours remaining, 207.496094 MB of memory in use. ENERGY: 1438000 609.9761 1841.0658 1755.7723 102.9961 -212168.6299 18297.3652 0.0000 0.0000 34397.6547 -155163.7997 298.3143 -189561.4543 -155063.8810 299.4535 -10.3257 23.0233 562687.4882 4.4241 4.5360 PRESSURE: 1439000 -237.696 -56.9729 41.0185 -56.9728 -69.8862 -20.8172 41.0183 -20.8164 18.6803 GPRESSURE: 1439000 -214.893 -19.9022 -14.81 -30.3993 -47.4549 21.6321 55.9295 -102.274 75.0345 PRESSAVG: 1439000 12.9367 -2.16617 2.37958 -2.16613 0.664405 -38.7691 2.37957 -38.7691 -4.83424 GPRESSAVG: 1439000 12.9452 -2.39348 2.99576 -2.22369 0.763603 -38.7034 2.04533 -38.8298 -4.86459 TIMING: 1439000 CPU: 3737.65, 0.00257316/step Wall: 3737.65, 0.00257316/step, 6.11912 hours remaining, 207.699219 MB of memory in use. ENERGY: 1439000 599.4644 1812.8587 1729.2547 97.6920 -212189.1544 18084.1772 0.0000 0.0000 34549.1906 -155316.5169 299.6285 -189865.7075 -155216.3414 298.8899 -96.3008 -62.4378 562170.0347 2.9223 2.9481 PRESSURE: 1440000 110.428 -89.7493 124.473 -89.7499 -51.7077 20.5318 124.472 20.5326 -93.6697 GPRESSURE: 1440000 111.363 -153.251 27.1244 -104.775 28.0826 56.5647 141.897 6.45517 -85.7996 PRESSAVG: 1440000 -11.1716 -16.8556 49.538 -16.8556 -28.4147 4.39919 49.538 4.39916 27.3829 GPRESSAVG: 1440000 -11.2993 -16.7519 49.495 -16.8409 -28.2569 4.59759 49.2808 4.41016 27.3292 TIMING: 1440000 CPU: 3740.23, 0.00257549/step Wall: 3740.23, 0.00257549/step, 6.12395 hours remaining, 207.699219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1440000 551.6817 1749.0117 1746.3435 107.5738 -212485.2158 18422.8757 0.0000 0.0000 34500.8947 -155406.8347 299.2097 -189907.7294 -155309.3732 299.2075 -11.6497 17.8821 562033.5329 -4.0678 -4.0756 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1440000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1440000 WRITING COORDINATES TO RESTART FILE AT STEP 1440000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1440000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 3744.21 LDB: ============== END OF LOAD BALANCING =============== 3744.21 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3744.21 LDB: ============= START OF LOAD BALANCING ============== 3744.47 LDB: Largest compute 5840 load 0.021627 is 18.1% of average load 0.119672 LDB: Average compute 0.001335 is 1.1% of average load 0.119672 LDB: TIME 3744.48 LOAD: AVG 0.119672 MAX 0.160423 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.785 MB LDB: TIME 3744.48 LOAD: AVG 0.119672 MAX 0.160423 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.988 MB LDB: TIME 3744.48 LOAD: AVG 0.119672 MAX 0.160423 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.988 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3744.48 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3744.48 PRESSURE: 1441000 -108.954 129.682 122.978 129.681 -13.924 -44.958 122.978 -44.9589 -175.711 GPRESSURE: 1441000 -79.7182 200.001 135.698 59.6814 -25.4665 27.0176 226.838 -101.713 -101.128 PRESSAVG: 1441000 17.7218 14.8256 29.703 14.8256 21.7471 -15.1553 29.703 -15.1553 -12.917 GPRESSAVG: 1441000 17.7661 14.3414 29.676 14.9177 21.4627 -14.9923 29.8327 -15.231 -12.818 TIMING: 1441000 CPU: 3742.87, 0.00264142/step Wall: 3742.87, 0.00264142/step, 6.27999 hours remaining, 208.011719 MB of memory in use. ENERGY: 1441000 584.2094 1780.3784 1726.7201 104.7105 -212253.0132 17961.7323 0.0000 0.0000 34397.4037 -155697.8588 298.3121 -190095.2625 -155604.8577 298.8816 -99.5296 -68.7708 559822.9536 8.8506 8.8036 PRESSURE: 1442000 -54.5702 56.0924 -29.0941 56.0931 -338.3 114.183 -29.0939 114.183 95.941 GPRESSURE: 1442000 -34.3884 4.72979 -65.2733 35.1089 -220.222 72.1598 9.23018 169.822 54.2591 PRESSAVG: 1442000 -17.395 -15.9723 -18.7544 -15.9722 7.93258 14.4562 -18.7543 14.4561 23.855 GPRESSAVG: 1442000 -17.5818 -16.0678 -18.1628 -15.9136 8.13918 14.2066 -19.0147 14.6861 23.6254 TIMING: 1442000 CPU: 3745.44, 0.00256801/step Wall: 3745.44, 0.00256801/step, 6.10474 hours remaining, 208.214844 MB of memory in use. ENERGY: 1442000 597.0855 1767.5574 1717.1091 98.9952 -212479.7482 18287.3203 0.0000 0.0000 34348.6379 -155663.0428 297.8892 -190011.6808 -155570.6820 298.4309 -98.9764 -66.7839 562073.6317 4.7975 4.7276 PRESSURE: 1443000 -339.351 91.2505 -121.586 91.25 26.37 -122.068 -121.585 -122.068 -166.843 GPRESSURE: 1443000 -281.239 -0.466822 -83.4012 56.9386 32.9839 14.0195 -86.4224 -167.329 -133.61 PRESSAVG: 1443000 17.3706 5.88736 -1.44278 5.88734 -20.9909 20.5651 -1.44277 20.5651 23.2456 GPRESSAVG: 1443000 17.5031 6.1156 -1.69688 5.79877 -21.4382 20.252 -1.15434 20.8019 23.3828 TIMING: 1443000 CPU: 3748.01, 0.00257117/step Wall: 3748.01, 0.00257117/step, 6.11153 hours remaining, 208.437500 MB of memory in use. ENERGY: 1443000 614.9236 1837.7835 1713.3136 93.2074 -212542.2061 18157.7234 0.0000 0.0000 34488.0240 -155637.2306 299.0980 -190125.2546 -155538.2784 298.3812 -159.9414 -127.2885 561305.4379 6.5418 6.4826 PRESSURE: 1444000 -20.124 -114.409 146.155 -114.409 -2.54614 36.4638 146.156 36.4642 -320.445 GPRESSURE: 1444000 7.38593 -116.575 47.4826 -46.3443 1.1938 15.3552 197.768 -36.7203 -255.892 PRESSAVG: 1444000 34.2379 6.9754 1.01174 6.97542 7.76527 -0.507687 1.01181 -0.507643 -38.7638 GPRESSAVG: 1444000 34.2082 6.34121 0.758143 7.62816 7.53799 -0.36331 1.13847 -0.560667 -38.7303 TIMING: 1444000 CPU: 3750.58, 0.00257259/step Wall: 3750.58, 0.00257259/step, 6.11418 hours remaining, 208.562500 MB of memory in use. ENERGY: 1444000 579.6728 1696.4383 1757.0253 104.7821 -212695.4687 18350.0926 0.0000 0.0000 34524.3052 -155683.1524 299.4127 -190207.4577 -155583.8751 298.9642 -114.3718 -82.4375 562173.7309 1.0798 1.0053 LDB: ============= START OF LOAD BALANCING ============== 3754.51 LDB: ============== END OF LOAD BALANCING =============== 3754.51 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3754.51 LDB: ============= START OF LOAD BALANCING ============== 3754.77 LDB: Largest compute 5830 load 0.020909 is 17.5% of average load 0.119621 LDB: Average compute 0.001336 is 1.1% of average load 0.119621 LDB: TIME 3754.77 LOAD: AVG 0.119621 MAX 0.160909 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.613 MB LDB: TIME 3754.77 LOAD: AVG 0.119621 MAX 0.160909 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.613 MB LDB: TIME 3754.77 LOAD: AVG 0.119621 MAX 0.160909 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.613 MB LDB: ============== END OF LOAD BALANCING =============== 3754.78 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3754.78 PRESSURE: 1445000 246.735 -5.14996 37.5397 -5.15026 -125.651 -171.057 37.5409 -171.057 79.7699 GPRESSURE: 1445000 270.704 -57.2699 40.0047 14.2767 -98.6772 -260.615 -9.60061 -150.005 129.725 PRESSAVG: 1445000 18.3585 18.1126 7.69923 18.1125 7.78926 4.43604 7.69925 4.43603 2.2939 GPRESSAVG: 1445000 18.3974 18.7322 7.48359 17.5288 8.16031 4.82669 7.55302 4.65565 2.00394 TIMING: 1445000 CPU: 3753.18, 0.00259479/step Wall: 3753.18, 0.00259479/step, 6.16622 hours remaining, 206.125000 MB of memory in use. ENERGY: 1445000 571.6255 1799.1947 1738.4924 106.1313 -212783.2919 18469.9829 0.0000 0.0000 34241.0570 -155856.8081 296.9562 -190097.8651 -155763.8671 298.1579 66.9511 100.5840 562453.8246 9.4805 9.5206 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1445000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1445000 WRITING COORDINATES TO RESTART FILE AT STEP 1445000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1445000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1446000 -71.9861 78.4715 -54.8723 78.4727 107.879 -64.8764 -54.8715 -64.878 221.114 GPRESSURE: 1446000 -19.2217 77.304 -81.7154 38.1949 120.181 -225.04 -71.041 0.0842595 247.593 PRESSAVG: 1446000 15.1794 19.0624 -31.9078 19.0624 -23.1132 11.5618 -31.9078 11.5618 20.3649 GPRESSAVG: 1446000 15.3044 18.7811 -32.0025 19.1159 -23.6624 11.3009 -32.1547 11.7252 20.7062 TIMING: 1446000 CPU: 3755.77, 0.002596/step Wall: 3755.77, 0.002596/step, 6.16838 hours remaining, 206.125000 MB of memory in use. ENERGY: 1446000 589.2653 1731.0199 1739.3335 105.4822 -212358.4528 18205.3953 0.0000 0.0000 34729.6363 -155258.3204 301.1934 -189987.9568 -155160.5227 298.5721 85.6687 116.1840 560810.3140 4.1437 4.1161 PRESSURE: 1447000 -27.6131 91.4142 98.7216 91.414 -84.2276 -128.355 98.7221 -128.357 -155.803 GPRESSURE: 1447000 14.0612 46.8585 36.9991 120.355 9.69708 -141.362 106.049 -123.639 -188.196 PRESSAVG: 1447000 -18.7901 19.0758 -14.067 19.0758 8.99176 -3.48034 -14.067 -3.48032 -1.29368 GPRESSAVG: 1447000 -18.8224 19.5195 -13.8242 18.9384 9.40645 -3.1317 -14.2511 -4.02415 -1.29834 TIMING: 1447000 CPU: 3758.35, 0.00257946/step Wall: 3758.35, 0.00257946/step, 6.12836 hours remaining, 206.125000 MB of memory in use. ENERGY: 1447000 621.1912 1832.5729 1727.9770 118.5202 -212143.2029 18190.4758 0.0000 0.0000 34782.1862 -154870.2795 301.6492 -189652.4657 -154775.9463 300.3218 -89.2147 -54.8126 562044.4574 -3.6973 -3.5714 PRESSURE: 1448000 156.846 118.105 139.843 118.104 68.3268 -102.75 139.843 -102.75 72.2462 GPRESSURE: 1448000 123.832 51.8268 79.1037 218.3 139.926 -134.103 220.169 -81.4866 131.094 PRESSAVG: 1448000 13.7539 2.07608 6.68236 2.07612 5.21122 -2.72081 6.68237 -2.72086 -10.0631 GPRESSAVG: 1448000 13.5781 1.48972 6.57167 2.48248 4.96162 -2.91845 6.77028 -1.92004 -9.67005 TIMING: 1448000 CPU: 3760.93, 0.00257567/step Wall: 3760.93, 0.00257567/step, 6.11865 hours remaining, 206.125000 MB of memory in use. ENERGY: 1448000 589.8062 1805.5580 1738.8081 96.2830 -212557.4226 18426.8673 0.0000 0.0000 34544.8812 -155355.2188 299.5911 -189900.1000 -155266.4092 300.3243 99.1397 131.6173 560422.0069 2.9673 2.9565 LDB: ============= START OF LOAD BALANCING ============== 3764.86 LDB: ============== END OF LOAD BALANCING =============== 3764.86 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3764.86 LDB: ============= START OF LOAD BALANCING ============== 3765.12 LDB: Largest compute 5840 load 0.021188 is 17.7% of average load 0.119590 LDB: Average compute 0.001340 is 1.1% of average load 0.119590 LDB: TIME 3765.12 LOAD: AVG 0.11959 MAX 0.161731 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.148 MB LDB: TIME 3765.13 LOAD: AVG 0.11959 MAX 0.161731 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.148 MB LDB: TIME 3765.13 LOAD: AVG 0.11959 MAX 0.161731 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.148 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3765.13 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3765.13 PRESSURE: 1449000 -8.88065 120.037 -55.4598 120.037 -191.178 -180.747 -55.4594 -180.746 86.4474 GPRESSURE: 1449000 -5.05565 130.646 -42.3953 106.953 -139.082 -192.355 -80.3786 -168.561 129.458 PRESSAVG: 1449000 -17.9895 9.4128 19.9794 9.41279 30.5538 11.3382 19.9794 11.3382 -29.4658 GPRESSAVG: 1449000 -17.8879 9.40219 20.1046 9.47356 30.6367 10.9127 20.2579 11.4129 -29.7506 TIMING: 1449000 CPU: 3763.52, 0.00259396/step Wall: 3763.52, 0.00259396/step, 6.16136 hours remaining, 208.144531 MB of memory in use. ENERGY: 1449000 596.2480 1793.9320 1752.6525 96.3313 -212107.5271 18202.6892 0.0000 0.0000 34577.4393 -155088.2347 299.8735 -189665.6740 -155005.4537 299.8574 -37.8704 -4.8932 562389.1916 -5.6338 -5.6673 PRESSURE: 1450000 -16.2162 75.2785 48.3379 75.279 -126.681 -186.715 48.3377 -186.713 87.6959 GPRESSURE: 1450000 -23.9073 37.1106 27.6308 115.305 -65.6308 -156.631 94.2257 -196.742 132.595 PRESSAVG: 1450000 21.9577 25.8763 53.8537 25.8763 -31.2684 11.1458 53.8537 11.1457 1.97654 GPRESSAVG: 1450000 21.8142 26.1187 53.7496 25.6797 -31.2732 11.7425 54.003 10.6798 1.95488 TIMING: 1450000 CPU: 3766.1, 0.00257397/step Wall: 3766.1, 0.00257397/step, 6.11317 hours remaining, 208.347656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1450000 590.7291 1757.6336 1737.5731 90.9752 -212303.8771 18313.6483 0.0000 0.0000 34742.8172 -155070.5006 301.3077 -189813.3178 -154969.2708 299.9941 -18.4004 14.3524 562204.2188 -2.4447 -2.5014 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1450000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1450000 WRITING COORDINATES TO RESTART FILE AT STEP 1450000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1450000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1451000 -201.807 119.912 151.093 119.913 -300.43 -9.06291 151.093 -9.06372 -157.882 GPRESSURE: 1451000 -137.68 162.015 126.963 147.938 -282.466 -30.6667 95.9724 -0.98956 -138.255 PRESSAVG: 1451000 -1.18193 34.7296 8.06378 34.7296 -21.2509 1.25222 8.06376 1.25222 5.27659 GPRESSAVG: 1451000 -1.22953 34.6537 8.13077 34.7024 -21.1677 1.3277 7.64212 1.40238 5.34404 TIMING: 1451000 CPU: 3768.75, 0.00265721/step Wall: 3768.75, 0.00265722/step, 6.31015 hours remaining, 208.347656 MB of memory in use. ENERGY: 1451000 607.7620 1790.5580 1754.7115 101.8436 -211712.0781 17778.7974 0.0000 0.0000 34496.2412 -155182.1644 299.1693 -189678.4056 -155089.6078 299.5706 -220.0397 -186.1335 562958.9298 -5.7188 -5.6844 PRESSURE: 1452000 111.573 82.5108 119.218 82.5119 179.838 -210.215 119.218 -210.214 78.1917 GPRESSURE: 1452000 179.724 42.619 135.904 60.5485 235.727 -221.674 89.0489 -148.603 55.8451 PRESSAVG: 1452000 10.4783 19.9899 -13.2808 19.99 -7.49324 -9.45621 -13.2808 -9.45619 10.1955 GPRESSAVG: 1452000 10.601 19.8065 -13.3233 20.1211 -7.4334 -9.52923 -12.9718 -9.48792 10.2474 TIMING: 1452000 CPU: 3771.33, 0.00257344/step Wall: 3771.33, 0.00257344/step, 6.11049 hours remaining, 208.484375 MB of memory in use. ENERGY: 1452000 624.6026 1807.4133 1732.3409 93.9554 -212610.8883 18529.6200 0.0000 0.0000 34317.4284 -155505.5278 297.6185 -189822.9562 -155413.4392 299.1578 123.2008 157.0989 561595.7110 4.3935 4.4716 LDB: ============= START OF LOAD BALANCING ============== 3775.25 LDB: ============== END OF LOAD BALANCING =============== 3775.26 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3775.26 LDB: ============= START OF LOAD BALANCING ============== 3775.52 LDB: Largest compute 5830 load 0.021706 is 18.1% of average load 0.119633 LDB: Average compute 0.001338 is 1.1% of average load 0.119633 LDB: TIME 3775.52 LOAD: AVG 0.119633 MAX 0.1621 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.77 MB LDB: TIME 3775.52 LOAD: AVG 0.119633 MAX 0.1621 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.77 MB LDB: TIME 3775.52 LOAD: AVG 0.119633 MAX 0.1621 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.77 MB LDB: ============== END OF LOAD BALANCING =============== 3775.52 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3775.53 PRESSURE: 1453000 -53.3539 62.0585 -182.53 62.0587 -317.83 -188.661 -182.53 -188.661 -137.169 GPRESSURE: 1453000 -25.3021 26.9986 -210.484 69.3875 -248.143 -148.927 -183.995 -111.383 -134.36 PRESSAVG: 1453000 -23.1595 31.9139 5.03793 31.914 2.73915 -6.32266 5.03793 -6.32266 10.4307 GPRESSAVG: 1453000 -23.0079 31.9685 4.81462 32.0325 2.71702 -6.01047 4.92653 -6.43986 10.3891 TIMING: 1453000 CPU: 3773.92, 0.00259373/step Wall: 3773.92, 0.00259373/step, 6.15795 hours remaining, 206.468750 MB of memory in use. ENERGY: 1453000 607.2271 1790.4606 1751.2084 95.0098 -212151.3857 18021.0189 0.0000 0.0000 34511.1108 -155375.3501 299.2982 -189886.4609 -155289.2758 298.5688 -169.4511 -135.9348 561354.1557 -3.3299 -3.3006 PRESSURE: 1454000 58.6982 73.6754 58.186 73.6752 145.768 -71.7995 58.1856 -71.8001 2.26349 GPRESSURE: 1454000 118.423 63.2031 61.4051 37.6139 188.084 -166.269 105.707 26.4766 18.2402 PRESSAVG: 1454000 25.9221 -9.31433 10.5175 -9.31436 -12.9447 0.893425 10.5174 0.893463 -4.61128 GPRESSAVG: 1454000 26.0043 -9.28677 10.8246 -9.55309 -13.0497 0.0886982 10.3273 1.50774 -4.72721 TIMING: 1454000 CPU: 3776.5, 0.00258119/step Wall: 3776.5, 0.00258119/step, 6.12745 hours remaining, 206.761719 MB of memory in use. ENERGY: 1454000 624.8859 1797.7227 1742.0174 101.2194 -212538.6774 18565.7822 0.0000 0.0000 34409.0130 -155298.0368 298.4128 -189707.0498 -155200.9638 299.6568 68.9099 108.2491 561787.5487 2.7887 2.7425 PRESSURE: 1455000 73.3549 -16.849 6.72446 -16.8486 -48.9968 66.16 6.72463 66.1601 -128.054 GPRESSURE: 1455000 116.657 3.45227 0.0765274 17.4907 -59.9642 52.8153 49.4298 8.62292 -58.1295 PRESSAVG: 1455000 -4.82434 -25.8236 27.9611 -25.8236 -3.76255 20.1951 27.9611 20.1952 20.5694 GPRESSAVG: 1455000 -4.71676 -25.4491 28.0206 -25.705 -3.60579 20.5145 28.3661 19.7279 20.5376 TIMING: 1455000 CPU: 3779.08, 0.00257835/step Wall: 3779.08, 0.00257835/step, 6.12 hours remaining, 206.761719 MB of memory in use. ENERGY: 1455000 605.4980 1739.8924 1736.7934 101.1619 -212459.4217 18207.9646 0.0000 0.0000 34501.1928 -155566.9186 299.2122 -190068.1114 -155473.4521 298.7905 -34.5653 -0.4788 560583.2214 3.9942 4.0717 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1455000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1455000 WRITING COORDINATES TO RESTART FILE AT STEP 1455000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1455000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1456000 184.882 35.6295 139.013 35.6305 -88.1171 -29.1231 139.014 -29.1219 -108.726 GPRESSURE: 1456000 202.77 174.629 141.538 -48.203 -56.6195 -103.942 166.978 79.2804 -54.9024 PRESSAVG: 1456000 33.1897 18.5937 13.8919 18.5938 -1.59424 12.2043 13.8919 12.2043 -42.0432 GPRESSAVG: 1456000 33.627 18.4472 14.0643 18.3858 -2.06525 12.2557 14.0996 11.9841 -41.9324 TIMING: 1456000 CPU: 3781.72, 0.0026402/step Wall: 3781.72, 0.0026402/step, 6.26608 hours remaining, 206.761719 MB of memory in use. ENERGY: 1456000 600.3337 1794.2162 1734.1838 104.2223 -212083.9731 18137.6014 0.0000 0.0000 34496.9340 -155216.4817 299.1753 -189713.4157 -155127.5263 299.3310 -3.9870 30.4160 561459.4463 -3.4826 -3.4569 LDB: ============= START OF LOAD BALANCING ============== 3785.65 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 3785.65 LDB: =============== DONE WITH MIGRATION ================ 3785.65 LDB: ============= START OF LOAD BALANCING ============== 3785.91 LDB: Largest compute 5830 load 0.021901 is 18.3% of average load 0.119663 LDB: Average compute 0.001332 is 1.1% of average load 0.119663 LDB: TIME 3785.91 LOAD: AVG 0.119663 MAX 0.161132 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.203 MB LDB: TIME 3785.91 LOAD: AVG 0.119663 MAX 0.161132 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.406 MB LDB: TIME 3785.91 LOAD: AVG 0.119663 MAX 0.161132 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.406 MB LDB: ============== END OF LOAD BALANCING =============== 3785.91 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3785.92 PRESSURE: 1457000 119.247 -163.075 -32.5776 -163.075 -45.2282 -119.303 -32.5785 -119.302 -430.305 GPRESSURE: 1457000 114.879 -144.928 -48.7664 -232.409 -18.5489 -131.833 -48.8946 -126.664 -353.564 PRESSAVG: 1457000 21.6719 0.560168 -8.17257 0.560139 24.0123 -11.6233 -8.1726 -11.6233 -46.6429 GPRESSAVG: 1457000 21.524 0.15151 -8.33881 0.47036 24.2258 -11.8738 -8.02486 -11.5088 -46.5236 TIMING: 1457000 CPU: 3784.31, 0.00258944/step Wall: 3784.31, 0.00258944/step, 6.14489 hours remaining, 206.691406 MB of memory in use. ENERGY: 1457000 601.1321 1778.8790 1727.0057 101.3588 -212092.8109 17999.5860 0.0000 0.0000 34345.5071 -155539.3422 297.8620 -189884.8492 -155436.8030 299.2666 -118.7622 -85.7448 561107.6988 -0.3196 -0.2579 PRESSURE: 1458000 -192.784 -17.3673 -11.1566 -17.3659 -321.943 -31.3122 -11.156 -31.3108 -345.989 GPRESSURE: 1458000 -190.173 -74.7218 26.7045 57.8886 -276.208 -94.6286 -30.5939 -21.1139 -281.679 PRESSAVG: 1458000 -8.66246 16.5371 15.4344 16.5371 7.79939 11.904 15.4344 11.904 -5.74033 GPRESSAVG: 1458000 -8.60152 16.9215 15.7568 15.8908 8.00122 11.8175 14.8631 11.9563 -5.86039 TIMING: 1458000 CPU: 3786.89, 0.00257894/step Wall: 3786.89, 0.00257894/step, 6.11924 hours remaining, 206.894531 MB of memory in use. ENERGY: 1458000 632.2875 1792.1687 1751.0295 111.5567 -211762.1250 17717.9023 0.0000 0.0000 34514.4512 -155242.7291 299.3272 -189757.1804 -155153.1384 299.1315 -286.9053 -249.3533 562759.5026 -2.2011 -2.1536 PRESSURE: 1459000 110.829 37.0525 -1.11328 37.053 123.597 -116.362 -1.11384 -116.361 -98.2769 GPRESSURE: 1459000 113.216 -45.1419 11.8973 34.5692 149.302 -103.674 75.6929 -119.176 -28.9374 PRESSAVG: 1459000 7.83771 43.4595 -18.2702 43.4595 -17.3002 23.4086 -18.2702 23.4086 0.980749 GPRESSAVG: 1459000 7.81641 43.3568 -18.3852 43.8145 -17.3349 23.5689 -17.7624 23.5375 0.755183 TIMING: 1459000 CPU: 3789.47, 0.00257821/step Wall: 3789.47, 0.00257821/step, 6.11681 hours remaining, 206.894531 MB of memory in use. ENERGY: 1459000 606.7923 1793.4749 1747.7734 108.3235 -212600.8595 18254.8587 0.0000 0.0000 34395.5076 -155694.1291 298.2957 -190089.6366 -155601.5814 299.3407 45.3828 77.8604 560677.6610 -2.8272 -2.9211 PRESSURE: 1460000 189.203 -95.6531 15.9865 -95.653 -171.4 89.8443 15.986 89.8433 131.117 GPRESSURE: 1460000 145.917 -31.5822 48.9081 -51.0578 -90.7181 113.329 45.0287 51.4993 200.681 PRESSAVG: 1460000 -27.3584 0.538101 -2.50065 0.538114 14.2711 -20.565 -2.50065 -20.5651 22.5579 GPRESSAVG: 1460000 -27.8994 0.0763244 -2.10533 0.947767 14.3019 -20.3243 -2.90386 -20.8215 23.0129 TIMING: 1460000 CPU: 3792.05, 0.00258411/step Wall: 3792.05, 0.00258411/step, 6.13008 hours remaining, 206.894531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1460000 622.2135 1719.5028 1765.5749 102.4539 -213185.7135 18557.8353 0.0000 0.0000 34345.9679 -156072.1652 297.8660 -190418.1331 -155972.5804 297.8963 49.6398 85.2935 560959.8658 3.1568 3.1385 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1460000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1460000 WRITING COORDINATES TO RESTART FILE AT STEP 1460000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1460000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 3796 LDB: ============== END OF LOAD BALANCING =============== 3796 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3796 LDB: ============= START OF LOAD BALANCING ============== 3796.26 LDB: Largest compute 5830 load 0.022451 is 18.8% of average load 0.119658 LDB: Average compute 0.001337 is 1.1% of average load 0.119658 LDB: TIME 3796.26 LOAD: AVG 0.119658 MAX 0.162909 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.52 MB LDB: TIME 3796.26 LOAD: AVG 0.119658 MAX 0.162909 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.77 MB LDB: TIME 3796.26 LOAD: AVG 0.119658 MAX 0.162909 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.77 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3796.27 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3796.27 PRESSURE: 1461000 -150.666 19.3935 10.4801 19.393 145.119 -28.1041 10.479 -28.1033 213.831 GPRESSURE: 1461000 -110.113 0.448174 19.5553 93.3498 182.016 19.355 52.1535 -31.5658 243.093 PRESSAVG: 1461000 -21.9744 21.8306 -0.824709 21.8306 25.0131 -1.87353 -0.824715 -1.87351 -24.8357 GPRESSAVG: 1461000 -21.6712 21.9604 -1.00024 21.6175 24.9014 -1.84339 -1.00703 -2.18652 -25.1049 TIMING: 1461000 CPU: 3794.66, 0.00260869/step Wall: 3794.66, 0.00260869/step, 6.18766 hours remaining, 207.777344 MB of memory in use. ENERGY: 1461000 574.9476 1796.1682 1729.9695 84.4227 -212375.1040 18304.4335 0.0000 0.0000 34401.7800 -155483.3825 298.3501 -189885.1625 -155395.5344 298.4174 69.4283 104.9987 560750.9862 -7.2657 -7.2915 PRESSURE: 1462000 118.706 63.9514 117.136 63.9514 269.527 -209.002 117.136 -209.002 -156.734 GPRESSURE: 1462000 177.888 78.4086 87.6456 76.973 275.68 -176.938 137.179 -81.6799 -122.298 PRESSAVG: 1462000 -15.0661 10.1254 -14.4887 10.1254 6.83182 1.61699 -14.4886 1.61698 2.87309 GPRESSAVG: 1462000 -15.2159 10.0187 -14.2925 10.0939 6.91155 1.43947 -14.5588 1.45683 3.02964 TIMING: 1462000 CPU: 3797.23, 0.00256781/step Wall: 3797.23, 0.00256781/step, 6.08999 hours remaining, 207.777344 MB of memory in use. ENERGY: 1462000 575.8834 1752.3738 1725.2044 102.5959 -212562.3603 18272.4546 0.0000 0.0000 34458.5839 -155675.2643 298.8427 -190133.8482 -155579.6721 298.4764 77.1664 110.4232 560000.2393 -1.7871 -1.7582 PRESSURE: 1463000 100.207 190.296 -64.5039 190.296 273.353 -42.7131 -64.5042 -42.7134 86.6526 GPRESSURE: 1463000 215.653 211.687 -92.9728 197.4 261.306 20.1942 -81.7544 -87.9925 86.4118 PRESSAVG: 1463000 -1.62763 -21.5628 12.2348 -21.5628 12.6582 21.9009 12.2348 21.9009 -25.5474 GPRESSAVG: 1463000 -1.4675 -21.2126 11.8607 -21.5302 12.4032 22.0435 12.6247 21.956 -25.6887 TIMING: 1463000 CPU: 3799.79, 0.00256624/step Wall: 3799.79, 0.00256624/step, 6.08554 hours remaining, 207.777344 MB of memory in use. ENERGY: 1463000 610.8228 1714.3514 1752.6347 99.5042 -213009.3648 18588.2769 0.0000 0.0000 34278.3298 -155965.4450 297.2795 -190243.7748 -155866.7862 297.6871 153.4041 187.7902 560983.0696 -4.8389 -4.9177 PRESSURE: 1464000 -44.2596 42.97 -94.0199 42.9689 161.888 49.5764 -94.02 49.5762 81.1847 GPRESSURE: 1464000 -2.31357 81.2472 24.6882 75.6805 170.046 48.4517 -111.294 -7.83382 132.376 PRESSAVG: 1464000 16.1064 -8.56641 14.5831 -8.56641 6.39044 -10.325 14.5831 -10.325 -12.5444 GPRESSAVG: 1464000 16.2204 -8.61949 14.6188 -8.35021 6.20766 -10.4815 14.2976 -10.0294 -12.4318 TIMING: 1464000 CPU: 3802.37, 0.00257661/step Wall: 3802.37, 0.00257661/step, 6.10943 hours remaining, 207.777344 MB of memory in use. ENERGY: 1464000 584.3440 1744.4698 1735.7056 95.8291 -212358.3116 18362.5233 0.0000 0.0000 34359.7199 -155475.7199 297.9853 -189835.4398 -155378.8487 297.5869 66.2709 100.0360 562024.8517 3.3175 3.3321 LDB: ============= START OF LOAD BALANCING ============== 3806.3 LDB: ============== END OF LOAD BALANCING =============== 3806.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3806.3 LDB: ============= START OF LOAD BALANCING ============== 3806.56 LDB: Largest compute 5830 load 0.022954 is 19.2% of average load 0.119632 LDB: Average compute 0.001334 is 1.1% of average load 0.119632 LDB: TIME 3806.56 LOAD: AVG 0.119632 MAX 0.164846 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.273 MB LDB: TIME 3806.56 LOAD: AVG 0.119632 MAX 0.164846 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.277 MB LDB: TIME 3806.56 LOAD: AVG 0.119632 MAX 0.164846 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.277 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3806.56 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3806.57 PRESSURE: 1465000 -165.573 68.6943 101.55 68.6949 -156.308 67.9462 101.551 67.9466 33.328 GPRESSURE: 1465000 -119.826 20.5485 118.455 127.263 -129.91 120.127 33.135 84.1009 61.2847 PRESSAVG: 1465000 -20.4416 -11.3074 -4.47556 -11.3074 -9.88754 0.749975 -4.47556 0.749982 25.0858 GPRESSAVG: 1465000 -20.6148 -11.2547 -4.68752 -10.9561 -9.89093 0.989394 -4.26057 0.520999 25.1164 TIMING: 1465000 CPU: 3804.97, 0.00259343/step Wall: 3804.97, 0.00259343/step, 6.1486 hours remaining, 207.828125 MB of memory in use. ENERGY: 1465000 587.7892 1827.6897 1723.9880 109.0669 -212141.9515 18166.9074 0.0000 0.0000 34492.9117 -155233.5985 299.1404 -189726.5102 -155136.6058 298.7848 -96.1841 -62.8171 563152.2157 -1.7478 -1.7965 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1465000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1465000 WRITING COORDINATES TO RESTART FILE AT STEP 1465000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1465000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1466000 24.259 119.522 -85.389 119.524 147.51 -89.0759 -85.3877 -89.0756 95.3824 GPRESSURE: 1466000 49.5237 166.972 12.539 74.6978 147.033 -115.455 -125.676 -63.7967 167.943 PRESSAVG: 1466000 -29.0069 0.975331 -5.89816 0.975338 20.4679 -0.15984 -5.89812 -0.159948 15.5444 GPRESSAVG: 1466000 -28.8616 0.974537 -5.68996 0.323366 20.4715 -0.543959 -5.96034 0.0339772 15.5891 TIMING: 1466000 CPU: 3807.62, 0.00265004/step Wall: 3807.62, 0.00265004/step, 6.28206 hours remaining, 208.085938 MB of memory in use. ENERGY: 1466000 618.1151 1726.9236 1715.5189 104.9453 -212416.2822 18399.3767 0.0000 0.0000 34307.3552 -155544.0474 297.5312 -189851.4026 -155444.0712 299.2452 89.0505 121.4996 560600.5344 2.3351 2.3997 PRESSURE: 1467000 192.036 -17.4576 162.451 -17.4575 -3.26034 -109.211 162.451 -109.21 -16.274 GPRESSURE: 1467000 207.394 -28.8291 154.321 44.5407 48.8703 -56.3839 158.674 -177.017 6.14101 PRESSAVG: 1467000 -2.59472 -3.45347 -3.19106 -3.4535 5.29884 -21.1956 -3.19107 -21.1957 -11.1143 GPRESSAVG: 1467000 -2.53553 -3.49629 -2.96324 -2.99122 5.39791 -21.2136 -3.05757 -21.1706 -11.2344 TIMING: 1467000 CPU: 3810.19, 0.00257433/step Wall: 3810.19, 0.00257433/step, 6.10189 hours remaining, 208.085938 MB of memory in use. ENERGY: 1467000 560.3091 1790.1202 1723.0485 94.4917 -212423.7720 18288.1152 0.0000 0.0000 34350.3834 -155617.3039 297.9043 -189967.6872 -155519.9636 298.7956 57.5006 87.4683 560616.8188 -2.8034 -2.7907 PRESSURE: 1468000 -140.674 111.791 46.9163 111.791 4.73579 77.6905 46.9155 77.692 147.228 GPRESSURE: 1468000 -89.5413 36.3787 134.771 178.513 20.6165 136.464 6.59977 32.3422 176.575 PRESSAVG: 1468000 -19.4778 -1.15894 -18.4825 -1.15896 12.9793 -10.9093 -18.4825 -10.9093 12.0663 GPRESSAVG: 1468000 -19.7929 -1.55222 -18.686 -1.05554 13.0284 -10.6967 -18.6575 -11.175 12.2796 TIMING: 1468000 CPU: 3812.76, 0.00257156/step Wall: 3812.76, 0.00257156/step, 6.09459 hours remaining, 208.085938 MB of memory in use. ENERGY: 1468000 576.4916 1799.1070 1744.3363 97.5264 -212404.8041 18332.4868 0.0000 0.0000 34543.4984 -155311.3576 299.5791 -189854.8560 -155222.1695 298.5487 3.7633 35.8835 562351.0211 1.8559 1.8384 LDB: ============= START OF LOAD BALANCING ============== 3816.69 LDB: ============== END OF LOAD BALANCING =============== 3816.69 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3816.69 LDB: ============= START OF LOAD BALANCING ============== 3816.95 LDB: Largest compute 5830 load 0.022598 is 18.9% of average load 0.119633 LDB: Average compute 0.001334 is 1.1% of average load 0.119633 LDB: TIME 3816.95 LOAD: AVG 0.119633 MAX 0.161998 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.074 MB LDB: TIME 3816.95 LOAD: AVG 0.119633 MAX 0.161998 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.188 MB LDB: TIME 3816.95 LOAD: AVG 0.119633 MAX 0.161998 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.188 MB LDB: ============== END OF LOAD BALANCING =============== 3816.95 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3816.96 PRESSURE: 1469000 -71.2991 223.273 -41.8859 223.274 46.9971 -122.119 -41.8859 -122.117 68.2867 GPRESSURE: 1469000 -67.8482 196.042 -4.88582 229.699 79.0518 -155.162 -35.995 -44.494 133.688 PRESSAVG: 1469000 17.2831 -17.0678 -37.3931 -17.0678 -33.1676 -22.3024 -37.3931 -22.3025 -0.81039 GPRESSAVG: 1469000 17.3117 -16.7387 -37.3415 -17.3552 -32.9753 -23.2095 -37.2049 -21.5501 -1.21779 TIMING: 1469000 CPU: 3815.35, 0.00258833/step Wall: 3815.35, 0.00258833/step, 6.13362 hours remaining, 207.644531 MB of memory in use. ENERGY: 1469000 591.9271 1821.8217 1754.4696 114.0199 -212066.8454 18132.7977 0.0000 0.0000 34493.8343 -155157.9751 299.1484 -189651.8094 -155060.5669 299.0152 14.6616 48.2971 561095.5289 -5.5650 -5.6271 PRESSURE: 1470000 -2.59804 -54.7966 -141.67 -54.7972 38.7795 -47.9279 -141.669 -47.928 -104.311 GPRESSURE: 1470000 31.0218 -102.167 -216.244 -30.4691 33.929 42.3428 -31.8351 -75.4386 -32.728 PRESSAVG: 1470000 -30.0429 18.3406 10.02 18.3406 14.6834 16.0465 10.02 16.0465 22.515 GPRESSAVG: 1470000 -30.2915 17.9271 9.96527 18.67 14.9992 16.6985 9.90283 15.5824 22.3901 TIMING: 1470000 CPU: 3817.93, 0.00257663/step Wall: 3817.93, 0.00257663/step, 6.10518 hours remaining, 207.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1470000 576.8533 1801.7126 1734.0223 107.1565 -212651.5170 18291.8285 0.0000 0.0000 34400.3945 -155739.5493 298.3381 -190139.9438 -155651.6706 299.0685 -22.7099 10.7409 560357.7710 2.3852 2.3660 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1470000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1470000 WRITING COORDINATES TO RESTART FILE AT STEP 1470000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1470000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1471000 37.1224 40.1482 -18.6741 40.1489 212.705 -43.2025 -18.675 -43.2013 314.529 GPRESSURE: 1471000 109.552 97.6246 3.13165 39.79 250.14 39.071 -29.2122 -56.1678 301.024 PRESSAVG: 1471000 25.5961 -5.86406 -11.9016 -5.86403 -28.2987 -4.44244 -11.9015 -4.44241 12.1883 GPRESSAVG: 1471000 26.1919 -5.75109 -11.7473 -5.75546 -28.5024 -4.34387 -11.9635 -4.28697 12.1189 TIMING: 1471000 CPU: 3820.53, 0.00260482/step Wall: 3820.53, 0.00260482/step, 6.17125 hours remaining, 207.972656 MB of memory in use. ENERGY: 1471000 609.5567 1818.1387 1718.2100 94.7811 -212811.6975 18440.7282 0.0000 0.0000 34714.5975 -155415.6853 301.0630 -190130.2828 -155325.3423 298.9806 188.1187 220.2388 560685.8797 3.1619 3.2695 PRESSURE: 1472000 120.259 96.1178 -52.9569 96.1184 -90.3505 -68.5617 -52.9564 -68.5611 -94.0281 GPRESSURE: 1472000 163.197 84.2423 -69.0008 59.2643 -40.1922 -67.8522 -100.473 -103.858 -96.9493 PRESSAVG: 1472000 -3.53121 -13.9185 4.38641 -13.9185 -29.0696 -3.19091 4.3864 -3.1909 30.4557 GPRESSAVG: 1472000 -3.70955 -13.7597 3.97984 -14.3994 -29.0417 -3.24746 4.18169 -3.43435 30.386 TIMING: 1472000 CPU: 3823.1, 0.0025724/step Wall: 3823.1, 0.0025724/step, 6.09374 hours remaining, 207.972656 MB of memory in use. ENERGY: 1472000 571.2545 1745.9483 1759.2698 105.9138 -212458.3392 18295.6732 0.0000 0.0000 34584.2466 -155396.0330 299.9325 -189980.2796 -155301.8320 299.3152 -21.3731 8.6851 561048.3833 -0.7150 -0.7884 LDB: ============= START OF LOAD BALANCING ============== 3827.03 LDB: ============== END OF LOAD BALANCING =============== 3827.03 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3827.03 LDB: ============= START OF LOAD BALANCING ============== 3827.29 LDB: Largest compute 5830 load 0.023104 is 19.3% of average load 0.119695 LDB: Average compute 0.001338 is 1.1% of average load 0.119695 LDB: TIME 3827.29 LOAD: AVG 0.119695 MAX 0.16104 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.621 MB LDB: TIME 3827.29 LOAD: AVG 0.119695 MAX 0.16104 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.824 MB LDB: TIME 3827.29 LOAD: AVG 0.119695 MAX 0.16104 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.824 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3827.29 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3827.3 PRESSURE: 1473000 155.323 50.0673 -16.672 50.0672 328.47 -84.7093 -16.6721 -84.7077 -99.1772 GPRESSURE: 1473000 201.641 26.2933 -63.4199 89.3846 337.287 -49.4533 15.9794 -166.373 -51.6475 PRESSAVG: 1473000 7.73927 -1.23552 5.43437 -1.23552 37.1139 -31.5645 5.43436 -31.5646 -24.4869 GPRESSAVG: 1473000 7.83406 -1.85891 5.14823 -0.7106 36.8087 -31.2908 5.53356 -31.4797 -24.3681 TIMING: 1473000 CPU: 3825.69, 0.00258789/step Wall: 3825.69, 0.00258789/step, 6.1297 hours remaining, 207.457031 MB of memory in use. ENERGY: 1473000 622.4527 1832.1661 1760.4053 106.1750 -212697.7871 18656.6868 0.0000 0.0000 34439.9625 -155279.9387 298.6812 -189719.9012 -155190.4078 298.9903 128.2052 162.4268 562364.2418 6.7888 6.7582 PRESSURE: 1474000 -12.14 92.8031 -23.0345 92.804 -12.739 -124.723 -23.0344 -124.723 173.832 GPRESSURE: 1474000 36.1252 -50.0716 25.3357 166.465 51.9888 -96.5389 -3.37893 -182.045 151.654 PRESSAVG: 1474000 8.70258 -11.0965 24.3672 -11.0966 -13.2499 -37.9001 24.3672 -37.9001 0.94305 GPRESSAVG: 1474000 8.55244 -10.5773 25.0646 -11.7029 -13.1461 -38.3796 23.7755 -37.7596 0.726773 TIMING: 1474000 CPU: 3828.27, 0.00257508/step Wall: 3828.27, 0.00257508/step, 6.09864 hours remaining, 207.839844 MB of memory in use. ENERGY: 1474000 576.9793 1772.9566 1751.0149 94.6808 -211983.2250 18244.7998 0.0000 0.0000 34511.3272 -155031.4664 299.3001 -189542.7936 -154947.3030 299.8895 49.6509 79.9226 562122.5197 -1.2014 -1.2889 PRESSURE: 1475000 -293.056 -73.2505 99.1365 -73.2506 -364.449 -22.6472 99.1376 -22.6461 -304.363 GPRESSURE: 1475000 -297.419 -38.8869 105.218 -167.696 -318.57 42.152 49.6594 -54.7657 -252.597 PRESSAVG: 1475000 10.2438 -3.07259 -18.6876 -3.07265 -15.4701 -32.813 -18.6876 -32.813 11.7061 GPRESSAVG: 1475000 10.1833 -2.91081 -19.3042 -2.94455 -15.4805 -32.566 -18.0845 -32.8435 11.7823 TIMING: 1475000 CPU: 3830.85, 0.00258265/step Wall: 3830.85, 0.00258265/step, 6.11586 hours remaining, 207.839844 MB of memory in use. ENERGY: 1475000 583.6634 1783.4416 1745.9817 95.8470 -211386.1865 17723.6818 0.0000 0.0000 34669.6160 -154783.9549 300.6729 -189453.5709 -154687.4986 300.6776 -320.6228 -289.5287 563557.0022 2.1600 2.1617 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1475000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1475000 WRITING COORDINATES TO RESTART FILE AT STEP 1475000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1475000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1476000 33.5449 121.025 -16.3395 121.025 -179.045 -93.9905 -16.3391 -93.9901 -145.34 GPRESSURE: 1476000 33.1634 54.0904 37.179 159.267 -146.465 -183.981 -88.8707 -41.0769 -86.8008 PRESSAVG: 1476000 5.86926 -21.3284 -26.2216 -21.3284 -32.7097 -29.8259 -26.2216 -29.8258 36.2199 GPRESSAVG: 1476000 6.12058 -21.5306 -26.4227 -21.604 -32.6924 -30.3786 -26.2142 -29.5232 36.2961 TIMING: 1476000 CPU: 3833.54, 0.0026896/step Wall: 3833.54, 0.0026896/step, 6.36837 hours remaining, 207.964844 MB of memory in use. ENERGY: 1476000 565.7202 1735.2042 1737.9886 99.2171 -211832.5432 17981.8954 0.0000 0.0000 34520.6187 -155191.8990 299.3807 -189712.5177 -155092.3075 300.2889 -96.9466 -66.7009 561953.1740 3.1265 3.2414 LDB: ============= START OF LOAD BALANCING ============== 3837.46 LDB: ============== END OF LOAD BALANCING =============== 3837.46 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3837.46 LDB: ============= START OF LOAD BALANCING ============== 3837.72 LDB: Largest compute 5830 load 0.023234 is 19.4% of average load 0.119588 LDB: Average compute 0.001334 is 1.1% of average load 0.119588 LDB: TIME 3837.72 LOAD: AVG 0.119588 MAX 0.161556 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.441 MB LDB: TIME 3837.72 LOAD: AVG 0.119588 MAX 0.161556 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.562 MB LDB: TIME 3837.72 LOAD: AVG 0.119588 MAX 0.161556 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.562 MB LDB: ============== END OF LOAD BALANCING =============== 3837.73 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3837.73 PRESSURE: 1477000 107.594 -169.329 -170.65 -169.328 -119.039 -113.912 -170.65 -113.911 -315.315 GPRESSURE: 1477000 114.066 -242.268 -192.299 -105.991 -106.176 -39.8942 -110.568 -35.881 -242.642 PRESSAVG: 1477000 -15.1211 9.62986 3.3812 9.62982 19.0205 -16.3395 3.38119 -16.3395 -0.407944 GPRESSAVG: 1477000 -15.0865 9.24873 3.63172 9.60105 19.063 -16.2642 3.31665 -16.4964 -0.397005 TIMING: 1477000 CPU: 3836.13, 0.00258813/step Wall: 3836.13, 0.00258813/step, 6.1274 hours remaining, 209.500000 MB of memory in use. ENERGY: 1477000 625.7500 1807.9729 1730.4200 99.3672 -211916.7760 18154.8511 0.0000 0.0000 34717.5212 -154780.8936 301.0883 -189498.4148 -154685.0063 300.1009 -108.9203 -78.2506 562685.7553 1.1638 1.1932 PRESSURE: 1478000 103.219 25.0588 -37.0534 25.058 123.582 -60.3748 -37.0534 -60.3726 -115.014 GPRESSURE: 1478000 124.508 43.8581 -89.2051 89.4798 131.579 -97.8802 -24.5987 69.5755 -59.5025 PRESSAVG: 1478000 25.3189 20.6681 0.486854 20.6681 -0.745166 -25.4285 0.486854 -25.4285 -23.4226 GPRESSAVG: 1478000 25.3903 20.9985 0.0756561 20.7977 -0.862438 -25.3959 0.979781 -25.4316 -23.4388 TIMING: 1478000 CPU: 3838.7, 0.00257232/step Wall: 3838.7, 0.00257232/step, 6.08925 hours remaining, 209.636719 MB of memory in use. ENERGY: 1478000 588.3208 1760.5565 1749.3260 114.0672 -212020.8870 18402.9812 0.0000 0.0000 34673.2760 -154732.3593 300.7046 -189405.6353 -154638.5942 300.3887 37.2622 65.5282 564680.9232 0.3837 0.3630 PRESSURE: 1479000 164.638 95.82 -135.879 95.8201 -195.15 -35.5226 -135.879 -35.5239 -145.23 GPRESSURE: 1479000 210.192 151.288 -2.02661 77.8473 -218.598 -28.6967 -144.382 -55.5854 -69.584 PRESSAVG: 1479000 26.0227 34.335 -9.12151 34.335 -3.94373 -9.64872 -9.12152 -9.64868 -25.7369 GPRESSAVG: 1479000 25.8465 34.5347 -8.96477 34.0003 -4.07916 -9.29153 -9.19635 -9.63406 -25.4995 TIMING: 1479000 CPU: 3841.27, 0.00257547/step Wall: 3841.27, 0.00257547/step, 6.09599 hours remaining, 209.636719 MB of memory in use. ENERGY: 1479000 583.5655 1778.7284 1726.8248 100.3595 -211726.2158 18113.2925 0.0000 0.0000 34551.1971 -154872.2480 299.6459 -189423.4451 -154778.0531 300.6015 -58.5806 -25.9965 561632.7312 -1.2193 -1.2441 PRESSURE: 1480000 194.163 184.91 -69.0211 184.912 101.074 0.892933 -69.0215 0.891928 -129.307 GPRESSURE: 1480000 237.851 233.624 -90.8829 178.867 91.3275 34.0339 -64.8973 -95.5283 -60.8319 PRESSAVG: 1480000 5.62441 5.00654 -12.3816 5.00649 38.1467 -19.2078 -12.3816 -19.2078 -32.3969 GPRESSAVG: 1480000 5.3167 4.93487 -12.2337 5.44522 38.2389 -19.2592 -12.4654 -19.4262 -32.0766 TIMING: 1480000 CPU: 3843.85, 0.00257339/step Wall: 3843.85, 0.00257339/step, 6.09035 hours remaining, 209.636719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1480000 579.3596 1796.7174 1747.0936 107.2721 -212161.8276 18194.9315 0.0000 0.0000 34706.1359 -155030.3175 300.9896 -189736.4535 -154940.0222 300.0327 55.3101 89.4490 561065.4447 3.7914 3.8263 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1480000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1480000 WRITING COORDINATES TO RESTART FILE AT STEP 1480000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1480000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 3847.86 LDB: ============== END OF LOAD BALANCING =============== 3847.86 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3847.86 LDB: ============= START OF LOAD BALANCING ============== 3848.12 LDB: Largest compute 5830 load 0.023129 is 19.3% of average load 0.119648 LDB: Average compute 0.001335 is 1.1% of average load 0.119648 LDB: TIME 3848.12 LOAD: AVG 0.119648 MAX 0.163302 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.75 MB LDB: TIME 3848.12 LOAD: AVG 0.119648 MAX 0.163302 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.988 MB LDB: TIME 3848.12 LOAD: AVG 0.119648 MAX 0.163302 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.988 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3848.13 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3848.13 PRESSURE: 1481000 -123.045 32.7317 84.477 32.7308 -106.37 -123.606 84.4765 -123.605 -22.0437 GPRESSURE: 1481000 -57.9036 6.37363 147.027 64.0816 -96.252 -118.367 41.3734 -64.3201 4.80541 PRESSAVG: 1481000 -7.42213 -11.8425 2.4733 -11.8425 19.3398 -4.48671 2.47329 -4.4867 13.6619 GPRESSAVG: 1481000 -6.95786 -11.7557 2.30428 -12.1055 18.9775 -4.5585 2.54906 -4.14934 13.6647 TIMING: 1481000 CPU: 3846.53, 0.00267866/step Wall: 3846.53, 0.00267866/step, 6.33876 hours remaining, 207.871094 MB of memory in use. ENERGY: 1481000 598.1242 1755.5942 1717.2061 91.6680 -211945.8744 18071.7413 0.0000 0.0000 34601.3205 -155110.2201 300.0806 -189711.5406 -155021.4441 299.7729 -83.8196 -49.7834 562850.7526 8.5265 8.5615 PRESSURE: 1482000 -165.338 -13.8534 -96.8352 -13.853 -288.312 101.208 -96.8349 101.21 -40.9453 GPRESSURE: 1482000 -121.431 -63.4651 -182.242 -140.233 -242.498 55.8067 -23.6652 88.0538 -25.1707 PRESSAVG: 1482000 -1.33034 -22.1037 -12.3293 -22.1036 -16.1566 31.2896 -12.3293 31.2896 5.21221 GPRESSAVG: 1482000 -1.26573 -22.2561 -12.0293 -21.785 -16.1084 31.3272 -12.3795 31.1505 5.10347 TIMING: 1482000 CPU: 3849.1, 0.00257359/step Wall: 3849.1, 0.00257359/step, 6.0894 hours remaining, 208.183594 MB of memory in use. ENERGY: 1482000 625.7250 1734.2813 1736.9288 105.3455 -212092.0378 18125.4165 0.0000 0.0000 34636.2619 -155128.0787 300.3836 -189764.3407 -155031.9199 299.3308 -164.8653 -129.7002 563453.9549 -4.0916 -4.0902 PRESSURE: 1483000 -201.214 -20.8919 1.17432 -20.8919 -294.402 -23.8962 1.17486 -23.8947 -122.447 GPRESSURE: 1483000 -156.412 -15.3391 -16.6451 75.0512 -253.726 -64.8552 -107.501 -59.8322 -108.61 PRESSAVG: 1483000 -6.61486 -19.1205 23.7556 -19.1205 -3.46217 -7.60225 23.7556 -7.60224 -0.413163 GPRESSAVG: 1483000 -6.76787 -19.1882 23.9611 -19.1318 -3.22049 -7.44703 23.574 -7.88418 -0.592555 TIMING: 1483000 CPU: 3851.68, 0.00257791/step Wall: 3851.68, 0.00257791/step, 6.09891 hours remaining, 208.386719 MB of memory in use. ENERGY: 1483000 614.4492 1761.7702 1723.4917 91.8764 -211755.9101 17789.6748 0.0000 0.0000 34499.5023 -155275.1455 299.1976 -189774.6477 -155187.0460 299.8408 -206.0210 -172.9161 562924.4205 -3.4967 -3.5270 PRESSURE: 1484000 -307.008 -10.6532 -116.204 -10.6538 -328.689 80.5246 -116.204 80.5227 -127.331 GPRESSURE: 1484000 -307.282 -10.6578 -47.4489 -20.9464 -302.692 40.0204 -116.76 130.514 -65.5474 PRESSAVG: 1484000 -17.9914 -2.59479 13.8646 -2.5948 -13.1203 7.43521 13.8647 7.43517 31.8004 GPRESSAVG: 1484000 -17.9201 -2.79959 13.6728 -2.48334 -13.3791 7.2262 13.905 7.67735 32.0653 TIMING: 1484000 CPU: 3854.26, 0.00258359/step Wall: 3854.26, 0.00258359/step, 6.11163 hours remaining, 208.386719 MB of memory in use. ENERGY: 1484000 603.2947 1755.9770 1734.9327 103.6428 -211793.3676 17981.3707 0.0000 0.0000 34401.6862 -155212.4635 298.3493 -189614.1497 -155123.2484 299.7660 -254.3428 -225.1738 562261.9067 0.2296 0.2554 LDB: ============= START OF LOAD BALANCING ============== 3858.19 LDB: ============== END OF LOAD BALANCING =============== 3858.19 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3858.19 LDB: ============= START OF LOAD BALANCING ============== 3858.45 LDB: Largest compute 5830 load 0.023805 is 19.9% of average load 0.119596 LDB: Average compute 0.001338 is 1.1% of average load 0.119596 LDB: TIME 3858.45 LOAD: AVG 0.119596 MAX 0.161302 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.93 MB LDB: TIME 3858.45 LOAD: AVG 0.119596 MAX 0.161302 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.934 MB LDB: TIME 3858.45 LOAD: AVG 0.119596 MAX 0.161302 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.934 MB LDB: ============== END OF LOAD BALANCING =============== 3858.46 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3858.46 PRESSURE: 1485000 289.384 93.1183 -125.198 93.1187 63.4868 117.075 -125.199 117.075 150.596 GPRESSURE: 1485000 313.724 106.777 -183.166 76.1317 139.619 201.077 -44.4822 122.08 145.916 PRESSAVG: 1485000 16.3613 18.8017 21.963 18.8016 -10.0643 1.34036 21.9629 1.34031 -7.24692 GPRESSAVG: 1485000 16.2256 18.8233 21.4975 18.6639 -10.1453 1.29677 22.274 1.0189 -7.33797 TIMING: 1485000 CPU: 3856.86, 0.00259568/step Wall: 3856.86, 0.00259568/step, 6.1395 hours remaining, 205.984375 MB of memory in use. ENERGY: 1485000 591.2399 1782.2627 1716.4528 109.7173 -212627.9440 18578.5569 0.0000 0.0000 34393.5092 -155456.2052 298.2783 -189849.7145 -155362.9974 298.7725 167.8223 199.7530 561934.9208 -0.3166 -0.4192 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1485000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1485000 WRITING COORDINATES TO RESTART FILE AT STEP 1485000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1485000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1486000 -58.0126 27.4409 -11.1552 27.4411 -99.5402 21.2536 -11.1559 21.2534 144.687 GPRESSURE: 1486000 -13.8059 22.8102 92.2028 -1.58344 -93.4588 34.8298 -81.9507 27.3307 204.688 PRESSAVG: 1486000 29.6242 -25.586 15.5572 -25.586 1.07699 15.1568 15.5572 15.1568 -22.0792 GPRESSAVG: 1486000 29.5239 -25.7028 15.9071 -25.6803 1.42711 15.5084 15.6737 15.2765 -22.2164 TIMING: 1486000 CPU: 3859.51, 0.00265044/step Wall: 3859.51, 0.00265044/step, 6.2683 hours remaining, 206.187500 MB of memory in use. ENERGY: 1486000 603.6171 1835.1000 1700.4046 102.3388 -212692.4029 18493.3897 0.0000 0.0000 34634.1661 -155323.3866 300.3654 -189957.5527 -155229.5929 298.7587 -4.2886 32.4743 560654.2024 2.8740 2.9115 PRESSURE: 1487000 224.761 7.54413 -11.1812 7.54394 -97.6412 42.8751 -11.1813 42.8738 34.4233 GPRESSURE: 1487000 290.976 -62.5725 94.2294 127.014 -92.6867 38.6521 -9.87578 40.392 57.1947 PRESSAVG: 1487000 28.0666 3.86622 7.56339 3.86623 -22.1299 -16.9222 7.5634 -16.9222 2.74807 GPRESSAVG: 1487000 28.2189 4.01107 7.94348 3.95752 -22.5593 -17.2686 7.27855 -16.8578 2.85673 TIMING: 1487000 CPU: 3862.09, 0.00258302/step Wall: 3862.09, 0.00258302/step, 6.10812 hours remaining, 206.187500 MB of memory in use. ENERGY: 1487000 620.8612 1775.8132 1705.8088 85.4054 -212427.9007 18323.1698 0.0000 0.0000 34541.5415 -155375.3007 299.5622 -189916.8423 -155278.4563 299.5305 53.8476 85.1615 562008.9396 2.8949 2.8388 PRESSURE: 1488000 51.9313 94.8426 86.8117 94.8427 -85.8286 -25.4455 86.8123 -25.4451 57.0219 GPRESSURE: 1488000 71.4211 107.306 -18.0285 29.2397 -36.9293 59.9733 185.83 -99.4675 93.2982 PRESSAVG: 1488000 11.404 11.7862 -11.2961 11.7862 20.3483 -5.07125 -11.2961 -5.07126 -13.0984 GPRESSAVG: 1488000 11.5348 12.0042 -12.1788 11.6655 20.3119 -4.94936 -10.7729 -5.35036 -13.2788 TIMING: 1488000 CPU: 3864.67, 0.00258417/step Wall: 3864.67, 0.00258417/step, 6.11012 hours remaining, 206.187500 MB of memory in use. ENERGY: 1488000 579.5537 1818.5086 1751.6517 107.9500 -212689.5500 18421.1053 0.0000 0.0000 34270.7684 -155740.0122 297.2139 -190010.7806 -155655.8814 298.2892 7.7082 42.5966 561256.4320 6.2180 6.1893 LDB: ============= START OF LOAD BALANCING ============== 3868.61 LDB: ============== END OF LOAD BALANCING =============== 3868.61 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3868.61 LDB: ============= START OF LOAD BALANCING ============== 3868.87 LDB: Largest compute 5830 load 0.023034 is 19.3% of average load 0.119638 LDB: Average compute 0.001337 is 1.1% of average load 0.119638 LDB: TIME 3868.87 LOAD: AVG 0.119638 MAX 0.163853 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.688 MB LDB: TIME 3868.87 LOAD: AVG 0.119638 MAX 0.163853 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.688 MB LDB: TIME 3868.87 LOAD: AVG 0.119638 MAX 0.163853 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.688 MB LDB: ============== END OF LOAD BALANCING =============== 3868.87 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 3868.88 Info: useSync: 0 useProxySync: 0 PRESSURE: 1489000 -218.041 -84.8488 -103.811 -84.8488 -58.9712 127.179 -103.811 127.181 9.51938 GPRESSURE: 1489000 -173.037 -142.682 -59.1538 -38.0273 -54.3375 204.766 -54.1743 119.035 75.2166 PRESSAVG: 1489000 -43.4961 -3.31404 -9.05506 -3.31409 23.819 1.73545 -9.05507 1.73547 28.4777 GPRESSAVG: 1489000 -43.6956 -3.26251 -8.57492 -2.91798 23.722 1.75654 -9.1681 2.04907 28.8773 TIMING: 1489000 CPU: 3867.27, 0.00259918/step Wall: 3867.27, 0.00259918/step, 6.14488 hours remaining, 207.929688 MB of memory in use. ENERGY: 1489000 605.2023 1780.8971 1726.3751 102.5866 -212259.9311 18065.6355 0.0000 0.0000 34236.5195 -155742.7151 296.9169 -189979.2346 -155653.8071 298.4407 -89.1642 -50.7194 559624.2540 2.9335 2.9679 PRESSURE: 1490000 325.981 30.779 -28.1104 30.7776 264.425 -70.1968 -28.1105 -70.1963 -19.9824 GPRESSURE: 1490000 319.573 -35.1527 -17.9433 77.7855 337.125 -42.8365 -47.4158 -93.441 24.1458 PRESSAVG: 1490000 -5.74361 6.95362 -2.54632 6.95363 -7.2726 -16.1386 -2.54633 -16.1385 5.31283 GPRESSAVG: 1490000 -6.06956 6.69028 -2.8123 6.87128 -6.92367 -15.7797 -2.29107 -16.2947 5.25858 TIMING: 1490000 CPU: 3869.85, 0.00257675/step Wall: 3869.85, 0.00257675/step, 6.09114 hours remaining, 207.972656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1490000 577.7170 1811.3215 1730.5084 98.3081 -212755.0047 18500.6834 0.0000 0.0000 34521.1445 -155515.3218 299.3853 -190036.4663 -155420.2811 298.1819 190.1412 226.9480 559868.4913 -2.5678 -2.5782 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1490000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1490000 WRITING COORDINATES TO RESTART FILE AT STEP 1490000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1490000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1491000 -215.139 179.295 -64.0914 179.295 -125.706 105.119 -64.0921 105.119 -100.563 GPRESSURE: 1491000 -192.202 219.688 -212.519 95.2137 -122.591 196.172 10.5323 83.2835 -39.1653 PRESSAVG: 1491000 24.2294 12.0221 -36.3226 12.022 -50.0797 -5.91352 -36.3226 -5.91351 35.6621 GPRESSAVG: 1491000 24.3417 12.6791 -36.1135 11.7139 -49.9391 -6.30263 -36.3909 -5.67918 35.3796 TIMING: 1491000 CPU: 3872.44, 0.00259163/step Wall: 3872.44, 0.00259163/step, 6.12561 hours remaining, 208.175781 MB of memory in use. ENERGY: 1491000 603.9864 1738.2081 1720.1229 88.9383 -212002.6787 17991.6833 0.0000 0.0000 34377.0914 -155482.6484 298.1360 -189859.7398 -155398.4728 299.0922 -147.1359 -117.9862 561406.6306 3.2706 3.2607 PRESSURE: 1492000 179.556 -44.681 104.588 -44.681 -67.0852 -71.1498 104.588 -71.1502 53.9006 GPRESSURE: 1492000 224.878 -46.9881 165.369 -26.7886 -17.0431 -85.7273 36.8479 -64.0934 54.8975 PRESSAVG: 1492000 -20.6785 13.5794 5.15878 13.5794 22.5667 -15.9458 5.15878 -15.9458 -8.22126 GPRESSAVG: 1492000 -20.6826 13.4638 4.93185 13.2494 22.3137 -15.7776 5.37895 -16.2798 -7.86739 TIMING: 1492000 CPU: 3875.02, 0.00257653/step Wall: 3875.02, 0.00257653/step, 6.08919 hours remaining, 208.175781 MB of memory in use. ENERGY: 1492000 623.5661 1761.5704 1727.4518 98.4248 -212405.7059 18277.4234 0.0000 0.0000 34343.4721 -155573.7974 297.8444 -189917.2695 -155484.8526 298.3166 55.4572 87.5776 560650.0752 -2.1110 -2.0788 LDB: ============= START OF LOAD BALANCING ============== 3878.95 LDB: ============== END OF LOAD BALANCING =============== 3878.95 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3878.95 LDB: ============= START OF LOAD BALANCING ============== 3879.21 LDB: Largest compute 5830 load 0.023531 is 19.7% of average load 0.119643 LDB: Average compute 0.001339 is 1.1% of average load 0.119643 LDB: TIME 3879.21 LOAD: AVG 0.119643 MAX 0.164924 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.672 MB LDB: TIME 3879.21 LOAD: AVG 0.119643 MAX 0.164924 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.793 MB LDB: TIME 3879.21 LOAD: AVG 0.119643 MAX 0.164924 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.793 MB LDB: ============== END OF LOAD BALANCING =============== 3879.21 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3879.22 PRESSURE: 1493000 199.178 -67.2527 -171.713 -67.2526 187.846 -31.2013 -171.714 -31.2007 374.274 GPRESSURE: 1493000 256.336 -75.8641 -182.653 -110.572 251.225 56.88 -195.353 -36.2749 357.032 PRESSAVG: 1493000 15.2943 38.3746 9.78776 38.3747 -20.3186 32.2011 9.78776 32.2012 -4.95342 GPRESSAVG: 1493000 15.5515 38.4892 10.0833 38.6154 -20.1828 32.3456 10.0378 32.5936 -5.25442 TIMING: 1493000 CPU: 3877.61, 0.00259028/step Wall: 3877.61, 0.00259028/step, 6.12099 hours remaining, 206.144531 MB of memory in use. ENERGY: 1493000 635.0174 1797.2975 1723.1961 102.6334 -212883.1033 18679.0951 0.0000 0.0000 34585.8723 -155359.9915 299.9466 -189945.8637 -155260.8433 298.8717 253.7660 288.1976 559162.1430 -3.3259 -3.2952 PRESSURE: 1494000 111.01 -83.4758 -136.005 -83.4752 312.75 67.6672 -136.005 67.6666 -46.5081 GPRESSURE: 1494000 132.964 -144.831 -92.1984 -29.696 328.418 128.166 -117.808 89.0384 6.08465 PRESSAVG: 1494000 -14.8604 2.15787 15.2843 2.15786 31.0693 -8.51715 15.2843 -8.51716 1.40142 GPRESSAVG: 1494000 -14.7932 1.6155 15.2607 2.1911 31.3118 -8.88352 14.9358 -8.49337 1.34385 TIMING: 1494000 CPU: 3880.2, 0.00258736/step Wall: 3880.2, 0.00258736/step, 6.11335 hours remaining, 206.160156 MB of memory in use. ENERGY: 1494000 583.4966 1720.7000 1706.0726 94.9237 -212302.7352 18330.2421 0.0000 0.0000 34431.1590 -155436.1412 298.6049 -189867.3002 -155344.4110 299.1789 125.7508 155.8222 562801.3861 5.8701 5.9542 PRESSURE: 1495000 -421.995 126.427 -134.006 126.427 -16.1222 -210.655 -134.006 -210.656 62.9192 GPRESSURE: 1495000 -351.001 113.268 -157.345 137.278 51.2794 -169.689 -81.0245 -274.822 16.2294 PRESSAVG: 1495000 -9.60298 -5.55127 16.0092 -5.55127 13.751 -4.11108 16.0092 -4.11113 18.2838 GPRESSAVG: 1495000 -9.83431 -5.46767 16.0487 -5.65881 13.7771 -4.07496 15.5204 -3.73742 18.4761 TIMING: 1495000 CPU: 3882.78, 0.00258302/step Wall: 3882.78, 0.00258302/step, 6.1024 hours remaining, 206.160156 MB of memory in use. ENERGY: 1495000 632.7479 1829.9984 1730.1612 101.3034 -211772.1083 18051.4434 0.0000 0.0000 34410.5852 -155015.8687 298.4264 -189426.4539 -154930.8772 299.6604 -125.0661 -94.4974 564533.2285 7.4773 7.4730 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1495000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1495000 WRITING COORDINATES TO RESTART FILE AT STEP 1495000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1495000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1496000 -25.2993 34.7054 -263.532 34.7038 130.303 84.7927 -263.531 84.7917 -100.408 GPRESSURE: 1496000 65.9266 10.6535 -212.255 106.145 130.311 138.296 -240.274 32.7109 -79.0554 PRESSAVG: 1496000 10.1146 25.639 -2.94649 25.6389 16.4501 9.47035 -2.94646 9.47032 -5.86198 GPRESSAVG: 1496000 10.0042 25.603 -2.90509 25.6084 16.4239 9.68087 -2.37717 8.9643 -5.9939 TIMING: 1496000 CPU: 3886.61, 0.00383215/step Wall: 3886.61, 0.00383215/step, 9.0524 hours remaining, 206.160156 MB of memory in use. ENERGY: 1496000 590.0822 1774.1538 1725.7391 105.7579 -212354.2298 18281.4139 0.0000 0.0000 34444.2245 -155432.8584 298.7182 -189877.0829 -155342.4032 299.3323 1.5318 39.0606 562497.0141 6.9009 6.8114 LDB: ============= START OF LOAD BALANCING ============== 3890.54 LDB: ============== END OF LOAD BALANCING =============== 3890.54 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3890.54 LDB: ============= START OF LOAD BALANCING ============== 3890.8 LDB: Largest compute 5830 load 0.023419 is 19.6% of average load 0.119536 LDB: Average compute 0.001339 is 1.1% of average load 0.119536 LDB: TIME 3890.8 LOAD: AVG 0.119536 MAX 0.164369 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.727 MB LDB: TIME 3890.8 LOAD: AVG 0.119536 MAX 0.164369 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.793 MB LDB: TIME 3890.8 LOAD: AVG 0.119536 MAX 0.164369 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.793 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3890.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3890.81 PRESSURE: 1497000 -33.4723 -214.183 75.6417 -214.182 -88.7879 -23.9512 75.6417 -23.9515 -24.7231 GPRESSURE: 1497000 -1.28379 -209.261 61.8536 -158.691 -46.6432 33.423 84.475 -65.4039 -5.14585 PRESSAVG: 1497000 4.26353 4.24084 -9.51861 4.24086 -25.1396 3.5684 -9.5186 3.56838 38.7661 GPRESSAVG: 1497000 4.08849 4.15198 -9.75974 4.54551 -24.8974 3.88684 -9.57397 3.55706 38.7517 TIMING: 1497000 CPU: 3889.2, 0.00259079/step Wall: 3889.2, 0.00259079/step, 6.11929 hours remaining, 207.886719 MB of memory in use. ENERGY: 1497000 590.7640 1836.1395 1750.6511 107.8557 -212144.3726 18127.3815 0.0000 0.0000 34353.3800 -155378.2009 297.9303 -189731.5809 -155280.1425 298.7308 -48.9944 -17.6910 561334.1108 5.9633 5.9809 PRESSURE: 1498000 16.7773 -89.5058 -148.911 -89.5055 60.5627 -68.3083 -148.912 -68.3091 -97.0739 GPRESSURE: 1498000 -57.477 -164.434 -206.395 24.1262 148.651 -37.8728 -161.364 -48.7203 -18.2244 PRESSAVG: 1498000 22.9569 -20.0582 10.2742 -20.0583 4.8816 -15.4053 10.2742 -15.4053 -23.1292 GPRESSAVG: 1498000 22.7784 -20.222 10.4922 -20.229 4.63875 -15.8775 10.2394 -15.3832 -23.0059 TIMING: 1498000 CPU: 3891.78, 0.00257647/step Wall: 3891.78, 0.00257647/step, 6.08477 hours remaining, 208.429688 MB of memory in use. ENERGY: 1498000 613.2441 1804.2064 1724.4362 107.8661 -212278.1773 18404.2824 0.0000 0.0000 34568.7199 -155055.4222 299.7979 -189624.1422 -154972.6141 299.7860 -6.5780 24.3164 563597.5027 1.5698 1.4704 PRESSURE: 1499000 -18.6845 136.639 -10.5889 136.638 -22.7981 -150.174 -10.5903 -150.172 174.266 GPRESSURE: 1499000 7.29538 129.026 -5.67455 184.699 47.2309 -223.756 30.3496 -55.3231 186.282 PRESSAVG: 1499000 -19.159 -9.99799 -18.059 -9.99796 6.3054 6.55422 -18.0591 6.55426 27.2782 GPRESSAVG: 1499000 -19.2515 -10.1453 -18.4691 -10.2492 6.20145 6.37805 -17.9742 6.95121 27.4065 TIMING: 1499000 CPU: 3894.36, 0.00257915/step Wall: 3894.36, 0.00257915/step, 6.09038 hours remaining, 208.429688 MB of memory in use. ENERGY: 1499000 595.4238 1821.5024 1697.1288 103.4859 -212537.8175 18495.4311 0.0000 0.0000 34591.7627 -155233.0827 299.9977 -189824.8454 -155141.6953 299.7335 44.2610 80.2695 561936.0921 4.8082 4.7855 PRESSURE: 1500000 -108.131 177.356 -94.7837 177.355 129.882 65.1867 -94.783 65.1872 -192.491 GPRESSURE: 1500000 -98.0201 181.318 12.522 199.577 133.755 65.2287 -129.35 78.1389 -112.064 PRESSAVG: 1500000 -1.86061 6.66487 16.9174 6.66484 1.73555 -3.5522 16.9174 -3.55223 1.39311 GPRESSAVG: 1500000 -1.76368 6.62573 17.2988 6.81441 1.85824 -3.55204 16.4198 -3.99321 1.16653 TIMING: 1500000 CPU: 3896.93, 0.00257666/step Wall: 3896.93, 0.00257666/step, 6.08379 hours remaining, 208.429688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1500000 581.7001 1777.9597 1729.8770 101.7682 -212218.9479 18181.9949 0.0000 0.0000 34475.1243 -155370.5238 298.9862 -189845.6480 -155278.6630 299.5867 -56.9135 -25.4433 563230.8585 0.4227 0.4204 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1500000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1500000 WRITING COORDINATES TO RESTART FILE AT STEP 1500000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1500000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 3900.9 LDB: ============== END OF LOAD BALANCING =============== 3900.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3900.9 LDB: ============= START OF LOAD BALANCING ============== 3901.16 LDB: Largest compute 5830 load 0.023322 is 19.5% of average load 0.119616 LDB: Average compute 0.001338 is 1.1% of average load 0.119616 LDB: TIME 3901.16 LOAD: AVG 0.119616 MAX 0.164502 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.93 MB LDB: TIME 3901.16 LOAD: AVG 0.119616 MAX 0.164502 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.93 MB LDB: TIME 3901.16 LOAD: AVG 0.119616 MAX 0.164502 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.93 MB LDB: ============== END OF LOAD BALANCING =============== 3901.16 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3901.17 PRESSURE: 1501000 -169.146 -12.9433 162.839 -12.944 140.581 -7.75005 162.839 -7.74937 -54.7848 GPRESSURE: 1501000 -135.072 -29.8875 191.612 23.8323 164.658 -50.0112 180.352 16.6741 -20.1415 PRESSAVG: 1501000 20.2892 14.4903 -16.0718 14.4903 7.83811 7.84753 -16.0718 7.84752 -4.3198 GPRESSAVG: 1501000 20.1941 14.8964 -16.2473 14.4666 7.57276 7.48685 -15.7472 8.32181 -4.254 TIMING: 1501000 CPU: 3899.56, 0.00262367/step Wall: 3899.56, 0.00262367/step, 6.19405 hours remaining, 207.937500 MB of memory in use. ENERGY: 1501000 603.2663 1807.4920 1711.0078 105.8832 -212393.5108 18204.2631 0.0000 0.0000 34543.9071 -155417.6913 299.5827 -189961.5984 -155323.8391 298.8142 -27.7832 3.1483 560847.1606 7.9358 7.8376 PRESSURE: 1502000 -129.67 -70.6479 -42.2994 -70.6476 108.742 153.647 -42.2969 153.647 -32.6771 GPRESSURE: 1502000 -152.421 -125.3 -96.1337 -84.7596 149.379 150.863 -0.706102 47.934 50.7859 PRESSAVG: 1502000 10.1231 -7.60256 -16.567 -7.60257 21.8568 34.0113 -16.567 34.0113 -12.1657 GPRESSAVG: 1502000 10.2408 -7.53478 -16.3005 -8.01085 22.1578 33.9848 -16.5051 33.897 -12.5248 TIMING: 1502000 CPU: 3902.14, 0.00257725/step Wall: 3902.14, 0.00257725/step, 6.08375 hours remaining, 208.390625 MB of memory in use. ENERGY: 1502000 588.1573 1792.7648 1736.5747 119.7580 -211958.8077 18086.3118 0.0000 0.0000 34189.1218 -155446.1192 296.5058 -189635.2410 -155354.5532 298.4380 -17.8684 15.9145 562379.9340 6.6047 6.6246 PRESSURE: 1503000 -269.862 54.0213 -10.2461 54.0215 -137.77 -46.5017 -10.2454 -46.5005 -102.719 GPRESSURE: 1503000 -209.921 60.1235 28.2278 109.079 -57.6173 18.6801 -27.9966 -162.282 -137.049 PRESSAVG: 1503000 8.78348 -5.16719 -20.7454 -5.1672 36.9259 -4.27656 -20.7454 -4.27652 -32.7486 GPRESSAVG: 1503000 8.57498 -5.14356 -20.4734 -4.96573 36.7657 -3.38752 -20.8206 -4.98492 -32.4613 TIMING: 1503000 CPU: 3904.71, 0.00257161/step Wall: 3904.71, 0.00257161/step, 6.06971 hours remaining, 208.390625 MB of memory in use. ENERGY: 1503000 602.0710 1798.9200 1714.6435 94.4248 -212140.3043 17865.6402 0.0000 0.0000 34538.0698 -155526.5350 299.5321 -190064.6049 -155434.6859 298.8482 -170.1168 -134.8624 562354.2296 4.3202 4.2931 PRESSURE: 1504000 223.978 28.783 81.659 28.7836 120.688 -72.7663 81.659 -72.7655 5.86767 GPRESSURE: 1504000 215.656 64.434 89.5645 17.8224 150.87 -144.347 171.02 -56.0362 84.2804 PRESSAVG: 1504000 3.25284 1.58075 -0.701441 1.58075 3.71823 -27.1441 -0.701444 -27.1441 -9.37358 GPRESSAVG: 1504000 3.31298 1.14264 -0.776713 1.94557 3.94049 -27.4919 -1.04357 -27.0006 -9.68338 TIMING: 1504000 CPU: 3907.28, 0.00257082/step Wall: 3907.28, 0.00257082/step, 6.06714 hours remaining, 208.390625 MB of memory in use. ENERGY: 1504000 576.1849 1825.9542 1712.0056 110.7864 -212828.0744 18465.7869 0.0000 0.0000 34382.4417 -155754.9148 298.1824 -190137.3565 -155656.6497 298.7180 116.8445 150.2686 560348.6455 -0.8008 -0.8100 LDB: ============= START OF LOAD BALANCING ============== 3911.21 LDB: ============== END OF LOAD BALANCING =============== 3911.21 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3911.21 LDB: ============= START OF LOAD BALANCING ============== 3911.46 LDB: Largest compute 5830 load 0.024111 is 20.2% of average load 0.119615 LDB: Average compute 0.001341 is 1.1% of average load 0.119615 LDB: TIME 3911.47 LOAD: AVG 0.119615 MAX 0.16101 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.535 MB LDB: TIME 3911.47 LOAD: AVG 0.119615 MAX 0.16101 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.535 MB LDB: TIME 3911.47 LOAD: AVG 0.119615 MAX 0.16101 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.535 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3911.47 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3911.48 PRESSURE: 1505000 -219.608 -36.2886 -111.937 -36.2883 -43.4564 -87.2718 -111.937 -87.272 317.775 GPRESSURE: 1505000 -132.641 7.48765 -73.1203 -95.8634 -4.65213 -142.801 -121.757 -76.2356 294.864 PRESSAVG: 1505000 -1.21745 3.18769 -24.7924 3.18769 11.2969 40.6396 -24.7924 40.6395 -21.9963 GPRESSAVG: 1505000 -1.30336 3.18772 -24.776 3.24959 11.2302 40.2104 -24.9432 40.9543 -22.3315 TIMING: 1505000 CPU: 3909.87, 0.00259623/step Wall: 3909.87, 0.00259623/step, 6.12637 hours remaining, 206.914062 MB of memory in use. ENERGY: 1505000 614.8131 1777.8997 1731.5948 98.5504 -212707.5884 18269.8569 0.0000 0.0000 34499.4187 -155715.4548 299.1968 -190214.8735 -155618.0960 298.3215 18.2367 52.5236 559532.7712 -3.9723 -4.1349 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1505000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1505000 WRITING COORDINATES TO RESTART FILE AT STEP 1505000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1505000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1506000 -141.436 16.8998 -20.4562 16.9003 -92.7738 15.0726 -20.4575 15.0718 -59.4739 GPRESSURE: 1506000 -113.36 -31.1459 -60.7856 39.0445 -51.967 36.8057 50.3263 -28.2115 -31.7103 PRESSAVG: 1506000 4.3963 -24.512 -14.7213 -24.512 -4.36812 6.99104 -14.7213 6.99105 2.62718 GPRESSAVG: 1506000 4.22548 -24.2272 -14.883 -25.0347 -4.13442 6.92204 -14.3617 7.47309 2.82088 TIMING: 1506000 CPU: 3912.47, 0.00259411/step Wall: 3912.47, 0.00259411/step, 6.12065 hours remaining, 207.156250 MB of memory in use. ENERGY: 1506000 602.6407 1825.4229 1713.0054 105.4601 -212431.6958 18054.9968 0.0000 0.0000 34458.5952 -155671.5747 298.8428 -190130.1699 -155581.7322 298.5369 -97.8945 -65.6792 560380.1454 0.8851 0.9706 PRESSURE: 1507000 66.4044 -161.498 -86.6846 -161.497 126.799 90.0847 -86.685 90.0848 -183.995 GPRESSURE: 1507000 134.706 -104.959 -163.26 -141.849 115.581 66.8533 -91.5878 153.885 -136.334 PRESSAVG: 1507000 -6.04954 -11.5377 -20.3425 -11.5377 16.0828 -2.7656 -20.3425 -2.76557 2.41501 GPRESSAVG: 1507000 -5.92126 -11.636 -20.0805 -11.2424 16.1401 -2.78684 -20.5139 -2.81698 2.24198 TIMING: 1507000 CPU: 3915.04, 0.00257077/step Wall: 3915.04, 0.00257077/step, 6.06488 hours remaining, 207.156250 MB of memory in use. ENERGY: 1507000 625.3022 1812.3877 1732.6645 104.7851 -212760.4229 18326.2994 0.0000 0.0000 34306.4415 -155852.5426 297.5233 -190158.9841 -155769.2062 298.3842 3.0697 37.9843 560348.2859 4.1494 4.1536 PRESSURE: 1508000 -175.773 -83.3857 129.624 -83.3863 89.1802 44.5828 129.624 44.5835 234.231 GPRESSURE: 1508000 -96.4977 -115.142 64.3793 39.175 92.274 67.9584 188.611 16.9917 260.76 PRESSAVG: 1508000 22.2637 11.2225 -12.3987 11.2226 -19.3559 16.041 -12.3987 16.041 -3.3245 GPRESSAVG: 1508000 22.2648 11.5318 -12.3035 11.1638 -19.4865 16.313 -12.3776 15.971 -3.26139 TIMING: 1508000 CPU: 3917.61, 0.00257296/step Wall: 3917.61, 0.00257296/step, 6.06933 hours remaining, 207.156250 MB of memory in use. ENERGY: 1508000 593.2389 1787.7358 1731.9946 114.0004 -212687.1137 18312.6908 0.0000 0.0000 34456.3679 -155691.0853 298.8235 -190147.4532 -155604.5776 298.7230 49.2126 85.5120 560901.8777 -0.1389 -0.1610 LDB: ============= START OF LOAD BALANCING ============== 3921.54 LDB: ============== END OF LOAD BALANCING =============== 3921.54 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3921.54 LDB: ============= START OF LOAD BALANCING ============== 3921.8 LDB: Largest compute 5830 load 0.022551 is 18.9% of average load 0.119554 LDB: Average compute 0.001342 is 1.1% of average load 0.119554 LDB: TIME 3921.8 LOAD: AVG 0.119554 MAX 0.16237 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.672 MB LDB: TIME 3921.8 LOAD: AVG 0.119554 MAX 0.16237 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.672 MB LDB: TIME 3921.8 LOAD: AVG 0.119554 MAX 0.16237 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.672 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3921.81 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3921.81 PRESSURE: 1509000 -363.764 -12.8239 53.3119 -12.8229 -0.150535 48.8448 53.3129 48.8441 -86.9051 GPRESSURE: 1509000 -309.46 2.95505 66.6257 75.802 39.6304 63.7161 45.2258 -34.1383 -90.543 PRESSAVG: 1509000 19.4192 -14.4425 -11.0398 -14.4425 16.6569 8.45229 -11.0398 8.45232 -36.8745 GPRESSAVG: 1509000 19.198 -14.6643 -10.4455 -14.1131 16.825 8.71143 -11.3162 8.48983 -37.0294 TIMING: 1509000 CPU: 3920.2, 0.00259238/step Wall: 3920.2, 0.00259238/step, 6.11442 hours remaining, 208.781250 MB of memory in use. ENERGY: 1509000 623.0112 1794.1127 1724.5618 103.1479 -212718.5266 18192.4069 0.0000 0.0000 34629.9277 -155651.3583 300.3287 -190281.2860 -155555.1125 299.1856 -150.2731 -120.1242 560316.2029 -0.2661 -0.3355 PRESSURE: 1510000 244.697 -25.5915 -82.5036 -25.5908 329.767 -22.9242 -82.5043 -22.9245 178.513 GPRESSURE: 1510000 320.162 -42.5263 -28.7809 -34.4009 333.896 -67.8961 -19.163 10.2355 209.319 PRESSAVG: 1510000 12.7399 25.1203 -19.0628 25.1203 -24.3457 -4.77165 -19.0628 -4.77167 6.60859 GPRESSAVG: 1510000 12.5931 25.0136 -19.349 25.222 -24.6446 -4.63213 -18.5227 -4.9243 6.98158 TIMING: 1510000 CPU: 3922.79, 0.00258374/step Wall: 3922.79, 0.00258374/step, 6.09332 hours remaining, 208.984375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1510000 576.2126 1845.3092 1685.7825 95.7142 -212896.6076 18750.8863 0.0000 0.0000 34600.0590 -155342.6440 300.0697 -189942.7029 -155246.7034 299.0036 250.9924 287.7923 559955.3732 -1.6658 -1.6900 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1510000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1510000 WRITING COORDINATES TO RESTART FILE AT STEP 1510000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1510000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1511000 8.05277 -37.2846 -11.5657 -37.2848 315.771 -61.7893 -11.5648 -61.7885 -106.221 GPRESSURE: 1511000 84.2568 -45.5964 -81.8401 -70.1025 326.227 -133.516 5.36655 -2.48007 -79.2533 PRESSAVG: 1511000 -10.0639 -13.4725 7.40599 -13.4725 -9.85265 -23.6981 7.40597 -23.6981 20.5772 GPRESSAVG: 1511000 -10.1324 -13.3471 7.02595 -13.4124 -9.68112 -23.4582 7.09891 -23.9322 20.4262 TIMING: 1511000 CPU: 3925.45, 0.00266064/step Wall: 3925.45, 0.00266064/step, 6.27394 hours remaining, 209.109375 MB of memory in use. ENERGY: 1511000 576.5988 1809.8455 1731.6991 107.5625 -212672.5437 18418.3433 0.0000 0.0000 34362.4173 -155666.0773 298.0087 -190028.4946 -155577.2325 298.6844 72.5340 110.4101 560902.2893 0.2202 0.2043 PRESSURE: 1512000 53.0191 -7.53618 131.893 -7.53613 130.808 -111.721 131.892 -111.722 -57.544 GPRESSURE: 1512000 108.445 -53.0971 146.289 24.8839 81.7305 -135.768 93.1434 -20.2345 32.4073 PRESSAVG: 1512000 10.9765 3.8204 4.36076 3.82041 -5.70258 -32.66 4.36076 -32.6599 -8.74533 GPRESSAVG: 1512000 10.9155 3.64765 4.33577 3.31828 -5.70961 -33.0737 5.07572 -32.0646 -8.63364 TIMING: 1512000 CPU: 3928.03, 0.00257646/step Wall: 3928.03, 0.00257646/step, 6.07471 hours remaining, 209.109375 MB of memory in use. ENERGY: 1512000 624.1642 1816.3192 1698.6331 113.1446 -212302.6783 18297.7795 0.0000 0.0000 34594.0581 -155158.5796 300.0176 -189752.6377 -155070.6984 299.3068 42.0942 74.1944 562669.4285 -1.1571 -1.1426 LDB: ============= START OF LOAD BALANCING ============== 3931.95 LDB: ============== END OF LOAD BALANCING =============== 3931.95 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3931.95 LDB: ============= START OF LOAD BALANCING ============== 3932.21 LDB: Largest compute 5830 load 0.023269 is 19.5% of average load 0.119569 LDB: Average compute 0.001343 is 1.1% of average load 0.119569 LDB: TIME 3932.21 LOAD: AVG 0.119569 MAX 0.160004 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.23 MB LDB: TIME 3932.22 LOAD: AVG 0.119569 MAX 0.160004 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.293 MB LDB: TIME 3932.22 LOAD: AVG 0.119569 MAX 0.160004 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.293 MB LDB: ============== END OF LOAD BALANCING =============== 3932.22 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3932.22 PRESSURE: 1513000 150 -19.0309 40.6622 -19.0308 154.755 126.599 40.6626 126.6 126.122 GPRESSURE: 1513000 153.352 -106.876 46.7855 7.92908 215.936 45.7707 37.9874 129.223 156.438 PRESSAVG: 1513000 19.8756 -8.98885 -9.0021 -8.98888 -12.6189 14.6961 -9.00204 14.696 -8.26218 GPRESSAVG: 1513000 20.0872 -8.79988 -8.68293 -8.89818 -12.6905 14.9552 -9.32066 14.3581 -8.38303 TIMING: 1513000 CPU: 3930.62, 0.00259296/step Wall: 3930.62, 0.00259296/step, 6.1129 hours remaining, 207.953125 MB of memory in use. ENERGY: 1513000 625.5371 1735.3366 1735.5964 99.3191 -212468.5930 18611.3451 0.0000 0.0000 34655.4497 -155006.0090 300.5500 -189661.4588 -154909.5238 300.0781 143.6258 175.2416 562495.6910 -0.3352 -0.3288 PRESSURE: 1514000 5.72879 190.805 26.9498 190.804 -192.178 -40.6627 26.9494 -40.6613 -262.763 GPRESSURE: 1514000 74.8973 139.855 104.605 125.734 -191.742 21.0575 29.7836 -37.0364 -233.537 PRESSAVG: 1514000 0.887596 -6.21152 -24.6162 -6.21152 13.2756 -14.3703 -24.6162 -14.3703 -9.21468 GPRESSAVG: 1514000 0.964795 -7.00547 -24.6965 -5.93783 13.1288 -14.5283 -24.3717 -14.6278 -9.36731 TIMING: 1514000 CPU: 3933.2, 0.00257824/step Wall: 3933.2, 0.00257824/step, 6.07747 hours remaining, 208.246094 MB of memory in use. ENERGY: 1514000 624.0380 1805.0647 1727.8279 95.1989 -212168.0850 18030.3881 0.0000 0.0000 34531.3204 -155354.2469 299.4735 -189885.5674 -155262.3954 299.4179 -149.7376 -116.7939 561600.6395 1.6495 1.5754 PRESSURE: 1515000 22.0289 101.776 28.5433 101.775 128.203 -90.7253 28.5432 -90.7251 105.44 GPRESSURE: 1515000 73.4623 65.5118 50.8203 28.4091 170.638 -129.103 91.7389 -78.2235 127.525 PRESSAVG: 1515000 0.0303982 -24.0497 -21.4652 -24.0497 -5.6966 4.13524 -21.4651 4.13525 19.766 GPRESSAVG: 1515000 -0.221282 -24.1654 -21.532 -23.6477 -5.34789 4.00964 -21.5533 4.44483 19.6881 TIMING: 1515000 CPU: 3935.77, 0.0025748/step Wall: 3935.77, 0.0025748/step, 6.06865 hours remaining, 208.312500 MB of memory in use. ENERGY: 1515000 613.3174 1794.0855 1706.1905 99.8187 -212491.8048 18467.2862 0.0000 0.0000 34575.1368 -155235.9696 299.8535 -189811.1064 -155150.3883 298.9978 85.2241 123.8751 562123.8886 4.6999 4.7063 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1515000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1515000 WRITING COORDINATES TO RESTART FILE AT STEP 1515000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1515000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1516000 -305.975 73.6225 -21.629 73.6218 10.9611 -82.0145 -21.6294 -82.0136 -147.325 GPRESSURE: 1516000 -278.478 57.8496 -15.5679 79.9192 -14.3418 -155.192 -136.192 53.7123 -56.966 PRESSAVG: 1516000 -12.9456 -11.284 -3.27196 -11.2839 -9.71624 -18.727 -3.27194 -18.727 11.2319 GPRESSAVG: 1516000 -12.5917 -10.7492 -3.01365 -11.4752 -9.89902 -18.3842 -2.92849 -18.889 11.3243 TIMING: 1516000 CPU: 3938.38, 0.00260603/step Wall: 3938.38, 0.00260603/step, 6.14154 hours remaining, 208.312500 MB of memory in use. ENERGY: 1516000 570.8831 1805.2374 1706.1830 100.5838 -211877.9195 17948.1299 0.0000 0.0000 34488.7058 -155258.1964 299.1039 -189746.9022 -155163.5641 299.3472 -147.4462 -116.5954 562269.4005 -3.8100 -3.7222 LDB: ============= START OF LOAD BALANCING ============== 3942.3 LDB: ============== END OF LOAD BALANCING =============== 3942.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3942.31 LDB: ============= START OF LOAD BALANCING ============== 3942.56 LDB: Largest compute 5830 load 0.023912 is 20.0% of average load 0.119557 LDB: Average compute 0.001337 is 1.1% of average load 0.119557 LDB: TIME 3942.57 LOAD: AVG 0.119557 MAX 0.162172 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.66 MB LDB: TIME 3942.57 LOAD: AVG 0.119557 MAX 0.162172 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.66 MB LDB: TIME 3942.57 LOAD: AVG 0.119557 MAX 0.162172 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.66 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3942.57 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3942.57 PRESSURE: 1517000 -54.2608 1.73793 14.579 1.73756 109.83 84.6371 14.5787 84.639 115.253 GPRESSURE: 1517000 13.0054 99.2083 -28.4439 -78.4686 138.905 21.8763 -16.7472 113.749 122.041 PRESSAVG: 1517000 -27.253 23.0251 -37.9633 23.0251 1.31126 -29.9842 -37.9633 -29.9843 18.896 GPRESSAVG: 1517000 -27.3353 23.0866 -37.926 23.1718 1.43685 -29.8106 -38.0196 -30.3471 18.4149 TIMING: 1517000 CPU: 3940.97, 0.00259202/step Wall: 3940.97, 0.00259202/step, 6.10782 hours remaining, 208.546875 MB of memory in use. ENERGY: 1517000 610.0465 1824.6164 1714.2767 100.4468 -212520.3016 18358.9863 0.0000 0.0000 34567.3168 -155344.6122 299.7857 -189911.9290 -155253.3062 298.6656 56.9406 91.3171 561527.0341 -2.3486 -2.4945 PRESSURE: 1518000 -455.351 -99.0293 -68.1079 -99.0295 -112.317 155.159 -68.1074 155.158 15.1798 GPRESSURE: 1518000 -369.539 -48.3928 -73.8962 -87.3305 -129.035 197.81 -24.2841 124.735 57.9494 PRESSAVG: 1518000 10.6221 -2.93523 4.78528 -2.93525 -10.0914 6.14763 4.78525 6.14767 -1.01378 GPRESSAVG: 1518000 10.5184 -2.94456 5.05129 -2.96973 -10.2556 6.13325 4.95953 6.21546 -0.80886 TIMING: 1518000 CPU: 3943.55, 0.00257563/step Wall: 3943.55, 0.00257563/step, 6.06847 hours remaining, 208.750000 MB of memory in use. ENERGY: 1518000 604.2854 1837.3722 1684.2789 107.0091 -211749.5860 17920.0195 0.0000 0.0000 34505.2817 -155091.3392 299.2477 -189596.6209 -154997.6675 299.3135 -184.1627 -146.8750 563799.4716 -0.1610 -0.1820 PRESSURE: 1519000 -368.884 -138.394 -46.4503 -138.393 155.401 -147.759 -46.451 -147.76 -127.322 GPRESSURE: 1519000 -373.895 -250.381 -88.1364 -111.857 162.81 -109.823 -11.7829 -114.806 -33.1907 PRESSAVG: 1519000 -31.396 -4.01612 3.65602 -4.01615 23.913 28.0401 3.65601 28.0401 20.5559 GPRESSAVG: 1519000 -31.5937 -4.26122 3.54282 -3.76441 23.9508 28.0106 3.23279 28.3887 20.5164 TIMING: 1519000 CPU: 3946.12, 0.00257088/step Wall: 3946.12, 0.00257088/step, 6.05657 hours remaining, 208.750000 MB of memory in use. ENERGY: 1519000 623.8689 1825.5996 1701.4287 104.1225 -211970.2210 17980.9322 0.0000 0.0000 34502.9568 -155231.3122 299.2275 -189734.2690 -155141.8850 300.2560 -113.6015 -81.4253 561995.5919 4.3577 4.2912 PRESSURE: 1520000 -136.007 129.673 24.6194 129.671 105.296 124.78 24.6192 124.779 179.185 GPRESSURE: 1520000 -168.023 110.007 40.543 82.1057 154.62 242.796 13.5564 31.3881 261.932 PRESSAVG: 1520000 22.3909 19.9164 -1.85558 19.9164 -23.5386 20.1121 -1.8556 20.1121 4.95189 GPRESSAVG: 1520000 22.5262 20.0949 -1.74387 19.8093 -23.6882 20.0591 -1.82966 20.1419 5.04922 TIMING: 1520000 CPU: 3948.69, 0.00257508/step Wall: 3948.69, 0.00257508/step, 6.06574 hours remaining, 208.750000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1520000 599.8540 1857.4507 1725.2907 101.4450 -212047.2932 18174.9740 0.0000 0.0000 34497.7921 -155090.4867 299.1827 -189588.2788 -154994.6426 299.4986 49.4914 82.8430 561797.8378 1.2681 1.2958 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1520000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1520000 WRITING COORDINATES TO RESTART FILE AT STEP 1520000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1520000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 3952.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 3952.7 LDB: =============== DONE WITH MIGRATION ================ 3952.7 LDB: ============= START OF LOAD BALANCING ============== 3952.96 LDB: Largest compute 5830 load 0.024073 is 20.1% of average load 0.119567 LDB: Average compute 0.001336 is 1.1% of average load 0.119567 LDB: TIME 3952.96 LOAD: AVG 0.119567 MAX 0.161534 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.09 MB LDB: TIME 3952.96 LOAD: AVG 0.119567 MAX 0.161534 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.152 MB LDB: TIME 3952.96 LOAD: AVG 0.119567 MAX 0.161534 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.152 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3952.96 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3952.97 PRESSURE: 1521000 157.929 -19.821 -41.202 -19.8213 -210.895 3.13042 -41.2021 3.12986 -0.130427 GPRESSURE: 1521000 150.57 -41.0856 -104.613 -62.4653 -173.9 86.6454 -112.568 12.9374 60.6878 PRESSAVG: 1521000 -11.9059 14.809 -24.9416 14.809 18.6723 -4.57243 -24.9416 -4.57247 14.9609 GPRESSAVG: 1521000 -11.6698 14.925 -25.3682 14.6118 18.8986 -4.50666 -24.5044 -4.23659 14.6355 TIMING: 1521000 CPU: 3951.36, 0.00267209/step Wall: 3951.36, 0.00267209/step, 6.29352 hours remaining, 206.710938 MB of memory in use. ENERGY: 1521000 638.4047 1773.1923 1757.6090 102.4810 -211875.5197 17988.7120 0.0000 0.0000 34557.8557 -155057.2650 299.7036 -189615.1208 -154967.3811 299.6423 -17.6990 12.4524 560336.7854 7.2424 7.2881 PRESSURE: 1522000 -33.0455 246.729 44.7778 246.728 -500.912 0.386184 44.7785 0.386746 -84.348 GPRESSURE: 1522000 0.882504 289.68 72.7547 253.488 -405.033 16.0694 -38.0317 -54.8587 -113.98 PRESSAVG: 1522000 -9.67136 0.596518 -7.96309 0.596582 -1.87613 20.2591 -7.96306 20.2591 5.25947 GPRESSAVG: 1522000 -9.71152 0.320742 -7.96068 0.385659 -1.85575 20.1856 -7.81294 20.0444 5.47389 TIMING: 1522000 CPU: 3953.94, 0.00257647/step Wall: 3953.94, 0.00257647/step, 6.0676 hours remaining, 206.734375 MB of memory in use. ENERGY: 1522000 637.6145 1787.5976 1705.6015 103.9876 -211710.4805 18083.6485 0.0000 0.0000 34575.0098 -154817.0211 299.8524 -189392.0309 -154732.2385 300.4430 -206.1019 -172.7100 563637.4879 -2.0960 -2.0311 PRESSURE: 1523000 -77.9868 186.262 -191.656 186.263 -104.993 17.1126 -191.656 17.1113 106.783 GPRESSURE: 1523000 -66.0084 258.241 -142.086 120.844 -23.0374 -79.1261 -244.341 30.4653 132.222 PRESSAVG: 1523000 -12.8334 8.90805 -15.3369 8.90804 4.16993 40.5863 -15.3369 40.5864 12.1891 GPRESSAVG: 1523000 -12.8429 8.58896 -15.6716 9.55443 4.30728 40.5422 -15.5202 40.4375 11.873 TIMING: 1523000 CPU: 3956.51, 0.00257256/step Wall: 3956.51, 0.00257256/step, 6.05767 hours remaining, 206.800781 MB of memory in use. ENERGY: 1523000 592.3649 1781.2179 1728.5581 112.7356 -211836.8937 18137.7882 0.0000 0.0000 34571.1892 -154913.0397 299.8193 -189484.2289 -154809.8690 300.3485 -25.3990 14.3921 562873.1788 1.1752 1.1124 PRESSURE: 1524000 116.417 -42.6316 64.0282 -42.6309 299.068 138.105 64.0292 138.104 103.971 GPRESSURE: 1524000 198.691 -89.0517 81.5392 37.3495 287.181 68.7209 -9.58586 206.494 135.026 PRESSAVG: 1524000 19.5312 -36.5694 -31.4612 -36.5694 13.8329 -2.41771 -31.4612 -2.41776 -33.6094 GPRESSAVG: 1524000 19.6566 -36.068 -30.6144 -36.6555 13.8115 -2.5561 -32.1384 -2.04095 -33.5304 TIMING: 1524000 CPU: 3959.09, 0.00257709/step Wall: 3959.09, 0.00257709/step, 6.06761 hours remaining, 206.800781 MB of memory in use. ENERGY: 1524000 581.5005 1776.6679 1733.7001 113.6034 -211802.9330 18432.5732 0.0000 0.0000 34397.4023 -154767.4856 298.3121 -189164.8879 -154666.5045 300.4381 173.1523 206.9660 563303.0099 -0.0818 -0.0208 LDB: ============= START OF LOAD BALANCING ============== 3963.02 LDB: ============== END OF LOAD BALANCING =============== 3963.02 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3963.02 LDB: ============= START OF LOAD BALANCING ============== 3963.28 LDB: Largest compute 5830 load 0.023163 is 19.3% of average load 0.119739 LDB: Average compute 0.001342 is 1.1% of average load 0.119739 LDB: TIME 3963.28 LOAD: AVG 0.119739 MAX 0.162179 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.93 MB LDB: TIME 3963.28 LOAD: AVG 0.119739 MAX 0.162179 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.934 MB LDB: TIME 3963.28 LOAD: AVG 0.119739 MAX 0.162179 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.934 MB LDB: ============== END OF LOAD BALANCING =============== 3963.28 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3963.29 PRESSURE: 1525000 -166.165 -105.112 60.9713 -105.111 -143.181 -2.40256 60.9719 -2.40127 -220.533 GPRESSURE: 1525000 -164.511 -147.854 18.5244 -2.76113 -105.203 -49.5429 31.8819 -9.07346 -159.925 PRESSAVG: 1525000 5.35742 -9.2523 4.63501 -9.25228 -2.73356 -10.8073 4.635 -10.8073 16.8663 GPRESSAVG: 1525000 5.44944 -9.42413 4.44176 -9.44304 -3.00859 -10.5545 4.7096 -11.168 16.95 TIMING: 1525000 CPU: 3961.69, 0.00259586/step Wall: 3961.69, 0.00259586/step, 6.11109 hours remaining, 209.042969 MB of memory in use. ENERGY: 1525000 598.5153 1743.7528 1746.9549 116.1239 -211789.9719 17929.2100 0.0000 0.0000 34455.2125 -155200.2026 298.8135 -189655.4151 -155108.9671 300.6413 -176.6264 -143.2132 562412.2996 6.4967 6.4636 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1525000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1525000 WRITING COORDINATES TO RESTART FILE AT STEP 1525000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1525000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1526000 -181.326 -109.138 26.0193 -109.138 -135.095 -138.939 26.0191 -138.94 -175.841 GPRESSURE: 1526000 -151.339 -129.192 -6.7984 -98.7137 -139.906 -85.3255 154.257 -94.7016 -112.494 PRESSAVG: 1526000 10.5006 -11.6572 -11.0768 -11.6572 -11.7499 -37.9274 -11.0768 -37.9274 16.7748 GPRESSAVG: 1526000 10.5223 -11.4448 -11.0108 -11.4075 -11.7923 -37.9382 -10.7607 -38.0492 16.8048 TIMING: 1526000 CPU: 3964.36, 0.00267596/step Wall: 3964.36, 0.00267596/step, 6.29892 hours remaining, 209.109375 MB of memory in use. ENERGY: 1526000 594.3061 1781.5805 1735.5112 96.3838 -212419.0355 17963.6933 0.0000 0.0000 34833.5080 -155414.0526 302.0942 -190247.5607 -155312.8199 299.2856 -164.0874 -134.5799 562043.4821 5.1752 5.1783 PRESSURE: 1527000 27.1625 99.2156 -140.839 99.2147 132.149 46.4619 -140.839 46.4607 -3.54898 GPRESSURE: 1527000 6.1634 180.699 -171.685 89.148 187.224 35.4574 -108.838 55.6075 66.1898 PRESSAVG: 1527000 -4.91062 -27.7271 -22.3809 -27.7271 -9.72271 21.1884 -22.3809 21.1884 12.1763 GPRESSAVG: 1527000 -4.92126 -27.893 -22.1097 -28.0173 -9.68507 21.1862 -22.2156 21.1657 12.3333 TIMING: 1527000 CPU: 3966.94, 0.00257834/step Wall: 3966.94, 0.00257834/step, 6.0684 hours remaining, 209.109375 MB of memory in use. ENERGY: 1527000 577.6347 1788.0285 1722.9432 101.0937 -211893.5732 18257.3712 0.0000 0.0000 34180.9894 -155265.5126 296.4353 -189446.5019 -155174.0822 299.1284 51.9208 86.5257 561680.6362 -0.8190 -0.7577 PRESSURE: 1528000 -199.859 28.0578 -99.9116 28.0578 301.686 -2.03781 -99.9117 -2.03905 -19.5095 GPRESSURE: 1528000 -153.162 63.7854 -29.4501 -20.3652 334.936 -14.0105 -117.455 35.1502 11.2595 PRESSAVG: 1528000 -16.5258 -12.0668 -0.618751 -12.0668 11.5287 14.0719 -0.618775 14.0719 -7.72073 GPRESSAVG: 1528000 -16.713 -11.8787 -0.873309 -12.2665 11.8293 13.6813 -0.505015 14.182 -7.79847 TIMING: 1528000 CPU: 3969.52, 0.00258441/step Wall: 3969.52, 0.00258441/step, 6.08198 hours remaining, 209.175781 MB of memory in use. ENERGY: 1528000 623.9004 1792.7846 1713.4106 115.7151 -212562.7627 18462.4355 0.0000 0.0000 34499.9612 -155354.5553 299.2016 -189854.5165 -155268.7318 299.0802 27.4394 64.3443 562797.9230 -4.2393 -4.2274 LDB: ============= START OF LOAD BALANCING ============== 3973.45 LDB: ============== END OF LOAD BALANCING =============== 3973.45 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3973.45 LDB: ============= START OF LOAD BALANCING ============== 3973.71 LDB: Largest compute 5830 load 0.024567 is 20.5% of average load 0.119560 LDB: Average compute 0.001340 is 1.1% of average load 0.119560 LDB: TIME 3973.72 LOAD: AVG 0.11956 MAX 0.163536 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.496 MB LDB: TIME 3973.72 LOAD: AVG 0.11956 MAX 0.163536 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.602 MB LDB: TIME 3973.72 LOAD: AVG 0.11956 MAX 0.163536 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.602 MB LDB: ============== END OF LOAD BALANCING =============== 3973.72 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3973.72 PRESSURE: 1529000 37.57 90.9902 47.1199 90.9914 92.8991 -6.34343 47.1205 -6.34237 191.46 GPRESSURE: 1529000 76.7603 34.9384 113.208 15.0119 156.16 35.3245 -6.59358 -11.3692 184.318 PRESSAVG: 1529000 1.60564 4.30176 14.1397 4.30176 -10.2334 -36.6429 14.1397 -36.6429 31.2283 GPRESSAVG: 1529000 1.59593 4.28833 14.4168 4.1895 -10.2853 -36.6533 13.5424 -36.8096 31.0571 TIMING: 1529000 CPU: 3972.13, 0.00260475/step Wall: 3972.13, 0.00260475/step, 6.12911 hours remaining, 208.988281 MB of memory in use. ENERGY: 1529000 620.3947 1817.5076 1725.4306 100.1338 -212819.3462 18490.7915 0.0000 0.0000 34721.8658 -155343.2221 301.1260 -190065.0879 -155246.5418 299.0877 107.3097 139.0793 560759.9841 7.5335 7.4559 PRESSURE: 1530000 127.617 111.057 187.915 111.058 -316.848 -124.196 187.915 -124.195 -28.9743 GPRESSURE: 1530000 128.597 85.8473 195.4 109.246 -242.063 -226.759 180.607 -50.0863 -12.2701 PRESSAVG: 1530000 -16.247 -7.9291 5.71898 -7.92908 24.7057 -23.3381 5.71901 -23.3381 -1.53048 GPRESSAVG: 1530000 -16.1913 -7.863 5.34576 -7.719 24.4758 -23.0387 5.93576 -23.4432 -1.48973 TIMING: 1530000 CPU: 3974.71, 0.00258357/step Wall: 3974.71, 0.00258357/step, 6.07856 hours remaining, 209.140625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1530000 607.2815 1788.1171 1737.6320 99.2172 -212409.5695 18121.2605 0.0000 0.0000 34585.1220 -155470.9392 299.9401 -190056.0612 -155376.2763 298.9208 -72.7350 -41.9122 559817.7982 2.3094 2.2649 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1530000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1530000 WRITING COORDINATES TO RESTART FILE AT STEP 1530000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1530000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1531000 -53.6052 -61.1523 -77.3426 -61.1515 134.318 200.432 -77.3432 200.433 -63.0842 GPRESSURE: 1531000 -63.0527 -156.877 7.90282 5.86115 204.522 275.433 -101.821 132.562 -18.0683 PRESSAVG: 1531000 -5.97425 -9.96898 -5.8512 -9.96896 10.0171 1.19947 -5.8512 1.19949 -2.26146 GPRESSAVG: 1531000 -6.3121 -9.73927 -5.78576 -10.0639 10.3452 1.19412 -5.43797 1.16278 -2.40296 TIMING: 1531000 CPU: 3977.34, 0.00262616/step Wall: 3977.34, 0.00262616/step, 6.17804 hours remaining, 209.140625 MB of memory in use. ENERGY: 1531000 594.0294 1809.2301 1742.8542 115.7143 -212165.9327 18273.0650 0.0000 0.0000 34429.1872 -155201.8524 298.5878 -189631.0397 -155112.0129 299.0235 5.8763 41.1335 561644.7915 0.5938 0.5434 PRESSURE: 1532000 -78.5398 9.99997 -46.2791 10.0014 -401.249 160.688 -46.2775 160.689 -259.388 GPRESSURE: 1532000 -90.1516 58.667 -7.31561 -12.3153 -346.8 152.574 -30.9048 138.021 -217.029 PRESSAVG: 1532000 -1.93056 25.1099 11.2221 25.1098 -10.1649 0.52431 11.2221 0.524351 15.0883 GPRESSAVG: 1532000 -1.76735 24.932 11.1597 24.9062 -10.4356 0.415429 10.9635 0.681361 15.0538 TIMING: 1532000 CPU: 3979.92, 0.00257845/step Wall: 3979.92, 0.00257845/step, 6.06509 hours remaining, 209.140625 MB of memory in use. ENERGY: 1532000 625.9893 1765.2403 1741.4791 88.5443 -211960.2293 17964.0029 0.0000 0.0000 34495.0443 -155279.9292 299.1589 -189774.9734 -155190.6566 299.4577 -246.3922 -217.9934 562788.9328 0.9976 0.9503 LDB: ============= START OF LOAD BALANCING ============== 3983.84 LDB: ============== END OF LOAD BALANCING =============== 3983.84 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3983.85 LDB: ============= START OF LOAD BALANCING ============== 3984.1 LDB: Largest compute 5830 load 0.023598 is 19.7% of average load 0.119607 LDB: Average compute 0.001333 is 1.1% of average load 0.119607 LDB: TIME 3984.11 LOAD: AVG 0.119607 MAX 0.161325 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.441 MB LDB: TIME 3984.11 LOAD: AVG 0.119607 MAX 0.161325 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.5 MB LDB: TIME 3984.11 LOAD: AVG 0.119607 MAX 0.161325 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.5 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3984.11 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3984.12 PRESSURE: 1533000 67.2287 -60.1834 -69.4693 -60.1835 126.377 -134.889 -69.4692 -134.887 -97.2891 GPRESSURE: 1533000 104.013 -92.0388 -32.3649 -35.3548 150.565 -133.264 -133.28 -163.07 -58.3323 PRESSAVG: 1533000 -2.73941 -28.5539 4.98591 -28.5539 22.4127 -23.9509 4.98591 -23.9509 -30.2015 GPRESSAVG: 1533000 -2.6924 -28.6833 4.66895 -28.3625 22.571 -23.8474 5.50458 -23.8182 -30.4601 TIMING: 1533000 CPU: 3982.51, 0.00259013/step Wall: 3982.51, 0.00259013/step, 6.09184 hours remaining, 207.953125 MB of memory in use. ENERGY: 1533000 605.3547 1757.9156 1724.5014 118.6329 -212181.2788 18157.5964 0.0000 0.0000 34431.1180 -155386.1598 298.6045 -189817.2778 -155296.6118 298.8724 32.1057 65.4150 561960.1147 -3.5094 -3.5272 PRESSURE: 1534000 -65.3025 -118.64 162.156 -118.638 -198.67 -150.136 162.155 -150.136 215.339 GPRESSURE: 1534000 -13.553 -20.8277 157.344 -193.319 -172.849 -199.411 192.411 -134.29 241.19 PRESSAVG: 1534000 -29.1188 0.737328 2.12538 0.737344 8.64935 -16.3833 2.12538 -16.3833 16.195 GPRESSAVG: 1534000 -29.0081 0.974616 2.16112 0.671132 8.53704 -16.4428 2.04719 -16.8581 16.3157 TIMING: 1534000 CPU: 3985.09, 0.00258052/step Wall: 3985.09, 0.00258052/step, 6.06852 hours remaining, 207.953125 MB of memory in use. ENERGY: 1534000 585.2573 1871.3976 1751.5045 101.5540 -212034.7825 18163.9692 0.0000 0.0000 34354.8729 -155206.2271 297.9433 -189561.1000 -155115.1992 298.7174 -16.2114 18.2627 561179.3953 -1.4248 -1.3851 PRESSURE: 1535000 92.6546 146.41 72.3858 146.41 341.859 -70.3563 72.3853 -70.3565 -52.8463 GPRESSURE: 1535000 158.497 115.186 25.6235 123.693 309.405 -80.3512 179.765 -104.936 19.9404 PRESSAVG: 1535000 -3.54483 2.27518 -24.4527 2.27518 -8.19959 15.6122 -24.4527 15.6122 0.625027 GPRESSAVG: 1535000 -3.72516 1.88566 -24.4705 2.3769 -7.97623 15.7904 -24.656 15.857 0.546317 TIMING: 1535000 CPU: 3987.66, 0.00257582/step Wall: 3987.66, 0.00257582/step, 6.05677 hours remaining, 207.953125 MB of memory in use. ENERGY: 1535000 549.5486 1820.4646 1742.1063 100.6117 -212519.6366 18363.3138 0.0000 0.0000 34519.3992 -155424.1926 299.3701 -189943.5918 -155328.6194 299.4392 127.2223 162.6143 560865.4863 -3.7065 -3.7184 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1535000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1535000 WRITING COORDINATES TO RESTART FILE AT STEP 1535000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1535000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1536000 -266.963 -46.0287 28.6997 -46.0282 -64.4486 8.74647 28.7 8.74576 -113.368 GPRESSURE: 1536000 -257.568 -40.4283 -0.611283 -69.3418 -12.5937 24.0654 12.4388 16.3137 -65.6989 PRESSAVG: 1536000 11.2515 30.1427 28.2663 30.1427 14.6497 -10.2341 28.2663 -10.2341 -15.7699 GPRESSAVG: 1536000 11.3498 30.2992 28.2687 29.9803 14.53 -9.99178 27.7284 -9.92331 -15.5216 TIMING: 1536000 CPU: 3990.26, 0.00259897/step Wall: 3990.26, 0.00259897/step, 6.11046 hours remaining, 208.078125 MB of memory in use. ENERGY: 1536000 608.6798 1812.9939 1723.7392 107.4769 -212101.4352 18124.7350 0.0000 0.0000 34402.6964 -155321.1139 298.3580 -189723.8103 -155225.7215 299.1968 -148.2598 -111.9535 562438.2691 3.3771 3.4527 LDB: ============= START OF LOAD BALANCING ============== 3994.19 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 3994.19 LDB: =============== DONE WITH MIGRATION ================ 3994.19 LDB: ============= START OF LOAD BALANCING ============== 3994.45 LDB: Largest compute 5830 load 0.023082 is 19.3% of average load 0.119688 LDB: Average compute 0.001333 is 1.1% of average load 0.119688 LDB: TIME 3994.45 LOAD: AVG 0.119688 MAX 0.162267 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.07 MB LDB: TIME 3994.45 LOAD: AVG 0.119688 MAX 0.162267 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.277 MB LDB: TIME 3994.45 LOAD: AVG 0.119688 MAX 0.162267 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.277 MB LDB: ============== END OF LOAD BALANCING =============== 3994.45 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3994.46 PRESSURE: 1537000 -50.8117 72.057 -205.694 72.0564 68.544 85.1664 -205.693 85.168 325.329 GPRESSURE: 1537000 -74.6778 55.1225 -221.829 27.5918 122.848 71.9151 -186.738 118.935 397.262 PRESSAVG: 1537000 5.03478 -24.3829 -0.780912 -24.3829 -14.7118 35.5198 -0.780944 35.5198 -5.329 GPRESSAVG: 1537000 5.20114 -24.3916 -0.814408 -24.2391 -14.7601 35.5794 -0.412469 35.8092 -5.12856 TIMING: 1537000 CPU: 3992.85, 0.00259058/step Wall: 3992.85, 0.00259058/step, 6.09001 hours remaining, 208.546875 MB of memory in use. ENERGY: 1537000 592.9222 1770.7062 1746.7119 105.1554 -212099.9469 18299.3370 0.0000 0.0000 34379.3342 -155205.7800 298.1554 -189585.1142 -155111.8209 299.3117 114.3537 148.4773 561898.8210 -5.0020 -4.8958 PRESSURE: 1538000 -95.9947 -72.9314 199.22 -72.931 -24.3538 162.602 199.22 162.603 64.6432 GPRESSURE: 1538000 -74.8448 -40.0294 141.81 -58.0259 -1.05574 223.779 223.5 86.4645 117.622 PRESSAVG: 1538000 25.1484 -8.21851 -1.72628 -8.21849 -10.6154 -28.954 -1.72628 -28.9541 -10.0469 GPRESSAVG: 1538000 24.9796 -8.15174 -1.88229 -8.02208 -10.5021 -28.8325 -1.74152 -29.0164 -9.8329 TIMING: 1538000 CPU: 3995.43, 0.00258013/step Wall: 3995.43, 0.00258013/step, 6.06473 hours remaining, 209.132812 MB of memory in use. ENERGY: 1538000 636.3653 1799.6252 1743.5874 90.1590 -212243.1767 18330.1333 0.0000 0.0000 34385.1530 -155258.1536 298.2059 -189643.3066 -155170.0571 298.9230 -18.5684 13.9072 562080.6233 1.4954 1.5482 PRESSURE: 1539000 -2.94896 -106.919 -39.0162 -106.92 213.755 118.578 -39.016 118.579 123.442 GPRESSURE: 1539000 63.3895 -211.049 -59.0213 -51.4055 225.706 91.9705 -59.1683 67.4058 152.09 PRESSAVG: 1539000 -10.992 -0.00742475 -26.1144 -0.00744706 10.132 3.14338 -26.1143 3.1434 4.88217 GPRESSAVG: 1539000 -10.725 -0.460938 -25.8252 0.0141243 10.1459 3.60683 -26.0257 2.85403 4.7589 TIMING: 1539000 CPU: 3998.01, 0.00257443/step Wall: 3998.01, 0.00257443/step, 6.05062 hours remaining, 209.132812 MB of memory in use. ENERGY: 1539000 533.1538 1809.3385 1724.9371 87.9118 -212318.3704 18428.9864 0.0000 0.0000 34290.5064 -155443.5364 297.3851 -189734.0428 -155351.3080 298.9387 111.4160 147.0620 562660.8836 1.3407 1.3933 PRESSURE: 1540000 -269.977 -82.3025 119.417 -82.3023 56.0929 44.6577 119.416 44.6567 72.3488 GPRESSURE: 1540000 -258.914 -152.204 29.0113 -62.1533 147.851 52.8637 152.756 42.4366 58.666 PRESSAVG: 1540000 -9.43586 -31.0541 -7.13225 -31.0541 6.20032 5.50289 -7.13227 5.50291 24.2105 GPRESSAVG: 1540000 -9.50932 -31.1235 -7.82598 -30.7852 6.19137 4.77122 -6.7291 5.78325 24.4652 TIMING: 1540000 CPU: 4000.58, 0.00257646/step Wall: 4000.58, 0.00257646/step, 6.05467 hours remaining, 209.132812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1540000 590.0792 1761.9214 1727.4736 98.2570 -212122.6614 18161.0182 0.0000 0.0000 34532.9388 -155250.9733 299.4876 -189783.9121 -155158.7586 299.2670 -47.1785 -17.4656 561399.7519 6.9917 7.0491 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1540000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1540000 WRITING COORDINATES TO RESTART FILE AT STEP 1540000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1540000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 4004.7 LDB: ============== END OF LOAD BALANCING =============== 4004.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4004.7 LDB: ============= START OF LOAD BALANCING ============== 4004.96 LDB: Largest compute 5830 load 0.026004 is 21.7% of average load 0.119629 LDB: Average compute 0.001337 is 1.1% of average load 0.119629 LDB: TIME 4004.96 LOAD: AVG 0.119629 MAX 0.162425 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.77 MB LDB: TIME 4004.96 LOAD: AVG 0.119629 MAX 0.162425 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.891 MB LDB: TIME 4004.96 LOAD: AVG 0.119629 MAX 0.162425 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.891 MB LDB: ============== END OF LOAD BALANCING =============== 4004.96 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4004.97 PRESSURE: 1541000 -253.128 0.0936126 -26.4646 0.0941353 -244.838 92.3736 -26.466 92.3729 -5.58445 GPRESSURE: 1541000 -193.464 52.2648 -35.8082 39.1388 -232.349 120.097 14.1216 152.621 32.9353 PRESSAVG: 1541000 0.149914 22.823 3.61349 22.823 26.9769 -38.8576 3.61348 -38.8576 -18.3225 GPRESSAVG: 1541000 -0.0966958 23.1563 3.90374 22.7624 27.1134 -38.2138 3.54942 -38.8252 -18.2559 TIMING: 1541000 CPU: 4003.36, 0.0027722/step Wall: 4003.36, 0.0027722/step, 6.51389 hours remaining, 207.457031 MB of memory in use. ENERGY: 1541000 624.8337 1785.6806 1750.3927 93.8886 -211835.6112 18013.0419 0.0000 0.0000 34444.0435 -155123.7302 298.7166 -189567.7737 -155027.0603 299.9380 -167.8499 -130.9592 561730.5875 2.9348 2.9203 PRESSURE: 1542000 53.8383 -47.586 16.3538 -47.5865 -224.423 -109.66 16.3538 -109.661 63.2078 GPRESSURE: 1542000 118.755 -90.7496 -43.5597 37.9237 -189.772 -84.4828 21.4013 -110.495 62.325 PRESSAVG: 1542000 -3.57153 23.9104 -2.44851 23.9104 22.5105 7.37911 -2.44851 7.37908 10.3909 GPRESSAVG: 1542000 -3.5039 23.897 -2.04402 24.0572 22.1949 7.26004 -2.93323 6.80379 10.3852 TIMING: 1542000 CPU: 4005.93, 0.0025783/step Wall: 4005.93, 0.0025783/step, 6.05757 hours remaining, 207.531250 MB of memory in use. ENERGY: 1542000 579.4206 1814.1090 1738.7842 100.3553 -211855.9816 17954.1672 0.0000 0.0000 34677.3239 -154991.8214 300.7397 -189669.1453 -154903.1363 299.7404 -35.7924 -2.8975 560505.3852 9.7766 9.6921 PRESSURE: 1543000 89.9905 -15.9457 -20.2041 -15.945 -328.196 56.3819 -20.2045 56.383 -223.445 GPRESSURE: 1543000 123.798 -89.3916 -31.8712 36.5858 -271.757 42.2271 -35.5748 25.9876 -227.718 PRESSAVG: 1543000 -1.03137 -26.4477 6.33057 -26.4477 -14.7758 -13.2815 6.33058 -13.2815 -2.70247 GPRESSAVG: 1543000 -0.928198 -26.322 6.34476 -26.7794 -14.8329 -13.4888 6.37019 -13.0163 -3.03085 TIMING: 1543000 CPU: 4008.51, 0.00257927/step Wall: 4008.51, 0.00257927/step, 6.05914 hours remaining, 207.531250 MB of memory in use. ENERGY: 1543000 588.0743 1823.8783 1714.7014 86.9122 -211584.1486 17790.1923 0.0000 0.0000 34687.1195 -154893.2706 300.8247 -189580.3901 -154801.0528 300.6694 -153.8835 -125.2258 562182.4337 -6.1699 -6.2640 PRESSURE: 1544000 -317.402 -5.79326 110.363 -5.79312 -302.834 98.3418 110.363 98.3413 -21.7683 GPRESSURE: 1544000 -328.964 -4.76747 128.61 -39.2896 -226.879 18.837 45.5758 125.155 16.6346 PRESSAVG: 1544000 -11.898 16.124 9.57402 16.124 8.01213 9.56667 9.57398 9.5667 4.76318 GPRESSAVG: 1544000 -12.2423 15.9318 9.59858 16.0908 7.81756 9.39619 10.2355 9.62572 5.14718 TIMING: 1544000 CPU: 4011.1, 0.00258174/step Wall: 4011.1, 0.00258174/step, 6.06421 hours remaining, 207.531250 MB of memory in use. ENERGY: 1544000 605.3384 1809.2264 1742.1869 98.2905 -211410.9177 17674.7561 0.0000 0.0000 34713.0664 -154768.0530 301.0497 -189481.1194 -154672.5923 301.1065 -214.0012 -179.7363 563263.6686 0.2925 0.2408 LDB: ============= START OF LOAD BALANCING ============== 4015.02 LDB: ============== END OF LOAD BALANCING =============== 4015.02 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4015.03 LDB: ============= START OF LOAD BALANCING ============== 4015.29 LDB: Largest compute 5830 load 0.025154 is 21.0% of average load 0.119610 LDB: Average compute 0.001336 is 1.1% of average load 0.119610 LDB: TIME 4015.29 LOAD: AVG 0.11961 MAX 0.162735 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.398 MB LDB: TIME 4015.29 LOAD: AVG 0.11961 MAX 0.162735 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.473 MB LDB: TIME 4015.29 LOAD: AVG 0.11961 MAX 0.162735 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.473 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4015.29 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4015.3 PRESSURE: 1545000 28.9342 -28.0316 113.425 -28.0323 -8.52068 83.8188 113.425 83.8189 -24.6047 GPRESSURE: 1545000 56.583 24.3059 68.0586 -53.4678 19.1642 153.227 125.348 25.7008 13.3683 PRESSAVG: 1545000 28.0347 8.12376 -1.80372 8.12374 -5.96713 -6.2459 -1.80373 -6.24594 -12.9787 GPRESSAVG: 1545000 28.3446 8.22649 -1.44625 8.44173 -6.34004 -5.97256 -2.27435 -6.25436 -13.1839 TIMING: 1545000 CPU: 4013.69, 0.00259554/step Wall: 4013.69, 0.00259554/step, 6.09592 hours remaining, 206.679688 MB of memory in use. ENERGY: 1545000 588.7781 1770.1697 1723.1997 103.1731 -211796.4856 18184.9462 0.0000 0.0000 34669.5118 -154756.7070 300.6720 -189426.2188 -154660.8450 300.7184 -1.3970 29.7051 563785.9391 3.0296 2.9402 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1545000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1545000 WRITING COORDINATES TO RESTART FILE AT STEP 1545000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1545000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1546000 271.22 49.1946 98.131 49.1951 -14.3658 43.7506 98.1314 43.7499 98.1405 GPRESSURE: 1546000 275.931 89.666 116.164 -26.3494 52.7153 28.2574 137.064 48.5081 129.548 PRESSAVG: 1546000 -12.7427 -28.8261 -15.5351 -28.8262 4.67579 0.39899 -15.5351 0.399005 4.98141 GPRESSAVG: 1546000 -12.7977 -29.1027 -15.1092 -28.5898 4.76881 0.310963 -15.9511 -0.0670103 4.85333 TIMING: 1546000 CPU: 4016.32, 0.00263281/step Wall: 4016.32, 0.00263281/step, 6.18272 hours remaining, 206.882812 MB of memory in use. ENERGY: 1546000 567.6260 1785.8721 1758.0956 108.0948 -212741.5414 18495.0751 0.0000 0.0000 34684.3714 -155342.4064 300.8009 -190026.7778 -155248.2545 299.9424 118.3315 152.7317 561825.0255 -1.0285 -1.0585 PRESSURE: 1547000 -8.61999 51.4413 65.5275 51.441 -88.9898 -106.556 65.5278 -106.556 -130.85 GPRESSURE: 1547000 3.44804 62.4018 127.208 22.8104 -26.0958 0.0866999 71.5013 -129.45 -122.532 PRESSAVG: 1547000 12.5024 -11.3312 -7.94029 -11.3312 -33.927 -16.7728 -7.94028 -16.7728 5.93797 GPRESSAVG: 1547000 12.2792 -11.3622 -8.23172 -11.7339 -33.9077 -16.6641 -7.85357 -16.6738 6.07204 TIMING: 1547000 CPU: 4018.91, 0.00258314/step Wall: 4018.91, 0.00258314/step, 6.06535 hours remaining, 206.882812 MB of memory in use. ENERGY: 1547000 591.7140 1810.3282 1731.4889 104.2367 -212001.4461 18090.8833 0.0000 0.0000 34490.3295 -155182.4654 299.1180 -189672.7949 -155093.4221 299.3648 -76.1532 -48.3932 561695.0486 -5.1622 -5.1855 PRESSURE: 1548000 228.57 52.9543 -104.446 52.9539 -84.9705 -89.8501 -104.446 -89.8514 236.389 GPRESSURE: 1548000 281.952 111.448 -1.95129 -25.5705 -39.4619 -160.695 -94.9433 -35.8159 232.559 PRESSAVG: 1548000 17.0485 -9.46107 -34.1084 -9.46106 -15.3387 12.8774 -34.1084 12.8774 -5.81162 GPRESSAVG: 1548000 17.3226 -9.24338 -34.1136 -8.86682 -15.5179 12.4338 -34.4765 12.811 -5.92793 TIMING: 1548000 CPU: 4021.49, 0.00258341/step Wall: 4021.49, 0.00258341/step, 6.06527 hours remaining, 206.882812 MB of memory in use. ENERGY: 1548000 581.8026 1754.5940 1743.6951 109.9926 -212684.9833 18628.6879 0.0000 0.0000 34516.2818 -155349.9293 299.3431 -189866.2111 -155258.9408 299.0580 126.6627 158.3496 563129.1914 -1.3673 -1.3744 LDB: ============= START OF LOAD BALANCING ============== 4025.42 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 4025.42 LDB: =============== DONE WITH MIGRATION ================ 4025.42 LDB: ============= START OF LOAD BALANCING ============== 4025.68 LDB: Largest compute 5830 load 0.024251 is 20.3% of average load 0.119533 LDB: Average compute 0.001331 is 1.1% of average load 0.119533 LDB: TIME 4025.68 LOAD: AVG 0.119533 MAX 0.16319 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.961 MB LDB: TIME 4025.68 LOAD: AVG 0.119533 MAX 0.16319 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.031 MB LDB: TIME 4025.68 LOAD: AVG 0.119533 MAX 0.16319 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.031 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4025.69 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4025.69 PRESSURE: 1549000 38.6267 -126.49 83.4063 -126.491 -54.7752 -50.6136 83.4047 -50.6118 72.8604 GPRESSURE: 1549000 61.5217 -108.7 113.657 -217.387 -28.6925 -98.018 39.0485 -43.8417 117.123 PRESSAVG: 1549000 30.1284 26.7622 -11.3341 26.7622 7.06336 -17.8406 -11.3341 -17.8406 -15.6367 GPRESSAVG: 1549000 30.1477 26.9312 -11.4513 26.263 7.10285 -17.3044 -11.5666 -18.3696 -15.7852 TIMING: 1549000 CPU: 4024.09, 0.00259804/step Wall: 4024.09, 0.00259804/step, 6.0989 hours remaining, 207.871094 MB of memory in use. ENERGY: 1549000 597.4357 1767.2937 1721.6349 87.1124 -212038.7976 18246.4271 0.0000 0.0000 34526.6229 -155092.2708 299.4328 -189618.8937 -155000.7769 299.3925 18.9040 49.9842 562643.9008 7.1850 7.1551 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1550000 WRITING COORDINATES TO RESTART FILE AT STEP 1550000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1550000 173.893 -51.8593 -70.8904 -51.8595 130.553 -17.5823 -70.89 -17.5825 15.9194 GPRESSURE: 1550000 169.403 -131.704 -46.2399 24.6879 127.289 48.713 -97.6872 -73.039 117.034 PRESSAVG: 1550000 26.0212 -5.93757 -1.50545 -5.93758 -16.8864 -31.0542 -1.50545 -31.0542 0.0589578 GPRESSAVG: 1550000 25.8555 -6.08227 -1.21153 -5.70775 -17.1204 -31.1263 -1.33326 -31.1989 0.398304 TIMING: 1550000 CPU: 4026.68, 0.00259276/step Wall: 4026.68, 0.00259276/step, 6.08578 hours remaining, 207.871094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1550000 591.4071 1804.1603 1744.5586 93.9488 -212658.2586 18584.4350 0.0000 0.0000 34575.0844 -155264.6643 299.8531 -189839.7487 -155168.2312 299.6295 106.7885 137.9085 562447.7180 3.0646 3.0445 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1550000 WRITING VELOCITIES TO RESTART FILE AT STEP 1550000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1551000 -167.668 123.885 214.577 123.883 -242.537 41.1654 214.578 41.1654 -47.247 GPRESSURE: 1551000 -132.712 65.4426 263.351 116.171 -176.286 134.891 251.535 -89.4465 -34.1741 PRESSAVG: 1551000 -27.8927 -5.61404 19.6984 -5.61403 -6.09236 26.913 19.6984 26.9129 21.1684 GPRESSAVG: 1551000 -28.0058 -5.86163 19.3882 -5.54065 -5.8756 26.8371 19.7302 27.0915 21.1675 TIMING: 1551000 CPU: 4029.26, 0.002583/step Wall: 4029.26, 0.002583/step, 6.06215 hours remaining, 207.871094 MB of memory in use. ENERGY: 1551000 633.4435 1780.1001 1740.1888 109.5218 -212504.3202 18163.3364 0.0000 0.0000 34445.2712 -155632.4583 298.7273 -190077.7295 -155538.5464 298.7222 -152.4840 -114.3905 561338.5368 -4.2722 -4.2380 PRESSURE: 1552000 -307.941 -0.163725 -95.2895 -0.163824 54.7381 -76.3943 -95.289 -76.394 130.356 GPRESSURE: 1552000 -256.864 -47.8675 -58.8296 83.9062 70.9904 -57.4149 -73.3208 -89.2718 173.848 PRESSAVG: 1552000 -35.6872 -2.61408 38.9286 -2.61408 6.49266 29.6149 38.9286 29.6149 26.5052 GPRESSAVG: 1552000 -35.5765 -2.43001 38.7151 -2.61159 6.52642 29.5335 38.7733 29.8367 26.3938 TIMING: 1552000 CPU: 4031.84, 0.00257234/step Wall: 4031.84, 0.00257234/step, 6.03642 hours remaining, 207.871094 MB of memory in use. ENERGY: 1552000 595.8713 1813.1171 1725.6433 92.7025 -212918.3912 18402.0391 0.0000 0.0000 34395.2746 -155893.7432 298.2937 -190289.0178 -155796.9039 298.8319 -40.9491 -4.0085 559276.1570 -0.8964 -0.8855 LDB: ============= START OF LOAD BALANCING ============== 4035.76 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 4035.76 LDB: =============== DONE WITH MIGRATION ================ 4035.77 LDB: ============= START OF LOAD BALANCING ============== 4036.03 LDB: Largest compute 5830 load 0.024795 is 20.7% of average load 0.119629 LDB: Average compute 0.001334 is 1.1% of average load 0.119629 LDB: TIME 4036.03 LOAD: AVG 0.119629 MAX 0.164027 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.559 MB LDB: TIME 4036.03 LOAD: AVG 0.119629 MAX 0.164027 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.559 MB LDB: TIME 4036.03 LOAD: AVG 0.119629 MAX 0.164027 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.559 MB LDB: ============== END OF LOAD BALANCING =============== 4036.03 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4036.04 PRESSURE: 1553000 -175.072 -149.771 -28.7151 -149.772 45.8997 17.4629 -28.715 17.4626 -135.575 GPRESSURE: 1553000 -166.204 -73.8629 7.68893 -232.307 75.0824 20.6585 -42.785 5.86938 -66.1037 PRESSAVG: 1553000 -15.5901 -13.9042 -10.8757 -13.9041 67.5075 20.874 -10.8757 20.874 -23.294 GPRESSAVG: 1553000 -15.4743 -14.2219 -10.7573 -14.1178 67.1926 20.803 -10.2414 20.8666 -22.9987 TIMING: 1553000 CPU: 4034.44, 0.00259883/step Wall: 4034.44, 0.00259883/step, 6.09787 hours remaining, 206.929688 MB of memory in use. ENERGY: 1553000 613.5286 1778.4862 1770.9941 113.2974 -212740.9132 18494.3840 0.0000 0.0000 34395.0295 -155575.1935 298.2915 -189970.2230 -155486.0252 298.2739 -88.2493 -52.4086 563021.2385 9.5411 9.5732 PRESSURE: 1554000 290.762 -30.6221 -85.226 -30.6213 183.318 53.3491 -85.2259 53.3499 32.7518 GPRESSURE: 1554000 291.565 -6.04922 -109.909 15.5253 233.66 119.474 -50.6185 15.6611 81.2869 PRESSAVG: 1554000 -2.01374 9.10995 -24.346 9.10996 36.7177 3.39492 -24.346 3.39492 -32.4917 GPRESSAVG: 1554000 -2.15416 8.97266 -24.5615 9.07602 36.9383 3.74926 -24.6941 3.27236 -32.4633 TIMING: 1554000 CPU: 4037.02, 0.00258415/step Wall: 4037.02, 0.00258415/step, 6.06269 hours remaining, 206.929688 MB of memory in use. ENERGY: 1554000 572.7299 1843.2458 1729.4849 106.7649 -212835.2467 18678.7204 0.0000 0.0000 34277.5950 -155626.7058 297.2731 -189904.3008 -155529.9713 298.1077 168.9440 202.1705 562149.4984 0.7374 0.7736 PRESSURE: 1555000 -56.7232 -107.317 117.304 -107.317 108.718 21.6128 117.305 21.6122 -90.9922 GPRESSURE: 1555000 -51.5675 -75.3276 34.864 -101.191 203.361 42.516 139.441 16.1615 -91.5638 PRESSAVG: 1555000 38.2842 -16.7806 -29.3158 -16.7806 -23.311 23.3367 -29.3158 23.3367 -5.0952 GPRESSAVG: 1555000 38.3653 -16.8708 -29.1817 -16.3278 -23.3306 23.1553 -29.1812 23.4246 -5.24606 TIMING: 1555000 CPU: 4039.6, 0.00258205/step Wall: 4039.6, 0.00258205/step, 6.05706 hours remaining, 207.132812 MB of memory in use. ENERGY: 1555000 564.3578 1802.4723 1730.9656 108.5529 -212477.0290 18185.4813 0.0000 0.0000 34477.2332 -155607.9659 299.0044 -190085.1990 -155514.0038 299.0914 -12.9993 20.0766 561569.5843 3.2927 3.2629 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1555000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1555000 WRITING COORDINATES TO RESTART FILE AT STEP 1555000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1555000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1556000 84.3746 37.2608 61.4585 37.2614 -211.318 -81.5743 61.4584 -81.5754 7.02432 GPRESSURE: 1556000 89.0386 -19.2303 17.5279 66.0807 -131.458 -49.0001 159.844 -92.9439 24.452 PRESSAVG: 1556000 -6.47347 -38.0657 14.5237 -38.0657 15.2594 -1.87523 14.5237 -1.8752 -6.09327 GPRESSAVG: 1556000 -6.14911 -37.8898 14.4872 -38.3671 15.1649 -1.89543 14.4412 -1.85394 -6.28274 TIMING: 1556000 CPU: 4042.24, 0.00264326/step Wall: 4042.24, 0.00264326/step, 6.19991 hours remaining, 207.132812 MB of memory in use. ENERGY: 1556000 604.0491 1755.2182 1752.3093 110.6529 -212290.0250 18321.2984 0.0000 0.0000 34255.3869 -155491.1102 297.0805 -189746.4971 -155404.3860 298.4057 -39.9729 -5.9890 562371.9697 0.8976 0.9110 LDB: ============= START OF LOAD BALANCING ============== 4046.17 LDB: ============== END OF LOAD BALANCING =============== 4046.17 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4046.17 LDB: ============= START OF LOAD BALANCING ============== 4046.43 LDB: Largest compute 5830 load 0.024844 is 20.8% of average load 0.119603 LDB: Average compute 0.001335 is 1.1% of average load 0.119603 LDB: TIME 4046.43 LOAD: AVG 0.119603 MAX 0.162057 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.441 MB LDB: TIME 4046.43 LOAD: AVG 0.119603 MAX 0.162057 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.441 MB LDB: TIME 4046.43 LOAD: AVG 0.119603 MAX 0.162057 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.441 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4046.44 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4046.44 PRESSURE: 1557000 -74.93 99.9923 44.68 99.9914 -50.0698 -73.0856 44.6792 -73.0861 -162.047 GPRESSURE: 1557000 13.5272 122.076 59.127 93.8526 -45.0248 37.2818 -98.2024 -93.6811 -139.664 PRESSAVG: 1557000 -3.36932 32.2488 -9.70267 32.2488 12.4302 -7.50101 -9.70264 -7.50101 -11.6252 GPRESSAVG: 1557000 -3.47814 31.8045 -9.79116 32.0317 12.2244 -7.1417 -9.73134 -7.28074 -11.2536 TIMING: 1557000 CPU: 4044.84, 0.00259095/step Wall: 4044.84, 0.00259095/step, 6.0765 hours remaining, 207.585938 MB of memory in use. ENERGY: 1557000 594.3260 1781.1188 1741.4995 95.1626 -212233.7798 18235.4698 0.0000 0.0000 34198.6210 -155587.5822 296.5882 -189786.2032 -155495.3825 297.8087 -95.6823 -57.0539 563722.2963 -0.8548 -0.8358 PRESSURE: 1558000 45.5966 16.8114 -79.379 16.8107 130.268 -77.1625 -79.3797 -77.1617 -104.422 GPRESSURE: 1558000 77.103 44.5009 -122.334 -36.1121 151.726 -147.59 -33.7515 -79.9478 -64.9677 PRESSAVG: 1558000 20.4627 17.6376 -5.04524 17.6376 -2.21769 -2.94982 -5.04524 -2.94983 -7.63863 GPRESSAVG: 1558000 20.7294 17.8728 -4.64662 17.6255 -2.42415 -2.90342 -5.38349 -2.80208 -7.9001 TIMING: 1558000 CPU: 4047.41, 0.00257455/step Wall: 4047.41, 0.00257455/step, 6.03732 hours remaining, 207.585938 MB of memory in use. ENERGY: 1558000 611.0324 1792.8804 1721.0918 103.2317 -212369.0323 18214.4677 0.0000 0.0000 34280.9915 -155645.3366 297.3025 -189926.3282 -155549.9021 297.9285 23.8141 54.6203 560204.7981 3.5355 3.4684 PRESSURE: 1559000 -70.2622 -94.808 -6.70238 -94.8075 -22.938 73.7691 -6.7021 73.7689 -201.547 GPRESSURE: 1559000 -52.6056 -65.5468 -55.881 -95.3238 2.24362 60.1032 28.1617 98.0578 -146.246 PRESSAVG: 1559000 -13.2299 9.26215 16.6818 9.26217 29.5566 -6.22551 16.6817 -6.2255 -20.0987 GPRESSAVG: 1559000 -13.4146 8.93639 16.4779 9.39281 29.6059 -6.14959 17.0691 -6.36239 -20.0294 TIMING: 1559000 CPU: 4049.99, 0.00258365/step Wall: 4049.99, 0.00258365/step, 6.05794 hours remaining, 207.695312 MB of memory in use. ENERGY: 1559000 612.0542 1792.5679 1728.6043 101.4567 -212420.3139 18129.1268 0.0000 0.0000 34561.2606 -155495.2434 299.7332 -190056.5040 -155402.4552 298.6036 -98.2491 -65.5359 561192.1122 -1.2573 -1.2794 PRESSURE: 1560000 -35.728 39.0769 -162.581 39.0779 188.506 13.5641 -162.58 13.5636 -97.8237 GPRESSURE: 1560000 -16.7029 20.4864 -231.383 75.0167 252.957 101.422 -165.747 44.3239 -75.2552 PRESSAVG: 1560000 -40.7285 18.4048 -34.5357 18.4048 42.7812 14.8357 -34.5357 14.8357 26.1242 GPRESSAVG: 1560000 -41.0063 18.4186 -34.4796 18.4005 42.991 14.4899 -34.159 15.0245 26.307 TIMING: 1560000 CPU: 4052.58, 0.00258341/step Wall: 4052.58, 0.00258341/step, 6.05667 hours remaining, 207.695312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1560000 614.9708 1858.4333 1718.5195 102.0272 -212574.6494 18316.8225 0.0000 0.0000 34494.4942 -155469.3818 299.1541 -189963.8760 -155375.0639 299.2623 18.3181 53.6662 559810.1876 9.3923 9.4306 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1560000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1560000 WRITING COORDINATES TO RESTART FILE AT STEP 1560000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1560000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 4056.56 LDB: ============== END OF LOAD BALANCING =============== 4056.56 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4056.56 LDB: ============= START OF LOAD BALANCING ============== 4056.82 LDB: Largest compute 5830 load 0.023610 is 19.7% of average load 0.119675 LDB: Average compute 0.001338 is 1.1% of average load 0.119675 LDB: TIME 4056.82 LOAD: AVG 0.119675 MAX 0.162361 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.016 MB LDB: TIME 4056.82 LOAD: AVG 0.119675 MAX 0.162361 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.016 MB LDB: TIME 4056.82 LOAD: AVG 0.119675 MAX 0.162361 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.016 MB LDB: ============== END OF LOAD BALANCING =============== 4056.82 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4056.83 PRESSURE: 1561000 182.876 86.4951 -8.11165 86.4946 -139.914 18.3125 -8.11183 18.3124 -159.246 GPRESSURE: 1561000 196.487 152.209 -19.6028 116.235 -126.34 -23.5076 48.2281 -4.2032 -91.305 PRESSAVG: 1561000 -7.40732 -0.980498 -30.4555 -0.980488 0.11858 -0.604261 -30.4556 -0.604261 9.50828 GPRESSAVG: 1561000 -7.16198 -1.14315 -30.3198 -1.19513 -0.0639044 -0.303027 -30.6788 -0.996095 9.50905 TIMING: 1561000 CPU: 4055.22, 0.00264598/step Wall: 4055.22, 0.00264598/step, 6.20263 hours remaining, 207.183594 MB of memory in use. ENERGY: 1561000 622.0167 1824.9530 1729.1905 99.4495 -212606.4117 18244.0612 0.0000 0.0000 34448.1776 -155638.5633 298.7525 -190086.7409 -155542.1420 298.6905 -38.7613 -7.0524 561927.7267 0.7398 0.7611 PRESSURE: 1562000 21.0691 4.12011 8.30989 4.11986 188.224 25.6567 8.30853 25.656 -172.74 GPRESSURE: 1562000 25.5553 -31.8623 75.228 -1.1388 233.537 45.4253 -25.2997 29.4432 -126.432 PRESSAVG: 1562000 19.9575 -15.9223 26.8222 -15.9223 -16.2707 5.30138 26.8222 5.3013 3.22269 GPRESSAVG: 1562000 20.0159 -15.9969 26.8769 -15.9552 -15.8694 5.46513 26.1186 5.73943 2.71277 TIMING: 1562000 CPU: 4057.8, 0.00257229/step Wall: 4057.8, 0.00257229/step, 6.02916 hours remaining, 207.386719 MB of memory in use. ENERGY: 1562000 603.1354 1820.6633 1715.6728 85.8124 -212630.6676 18352.1339 0.0000 0.0000 34354.4680 -155698.7819 297.9398 -190053.2498 -155606.3769 297.6530 12.1843 44.2202 561058.8722 2.3032 2.2864 PRESSURE: 1563000 -320.778 -5.29012 96.7127 -5.28968 117.447 154.136 96.7132 154.137 -138.573 GPRESSURE: 1563000 -312.178 14.6801 62.4164 90.2421 179.696 159.662 129.138 106.455 -108.871 PRESSAVG: 1563000 -19.4575 -4.29781 0.192714 -4.29786 4.23852 27.2782 0.192672 27.2782 25.6899 GPRESSAVG: 1563000 -19.2676 -4.36619 0.198 -3.8689 4.00441 27.0566 0.631649 26.9842 25.7017 TIMING: 1563000 CPU: 4060.37, 0.00257209/step Wall: 4060.37, 0.00257209/step, 6.02797 hours remaining, 207.386719 MB of memory in use. ENERGY: 1563000 625.1212 1771.8306 1756.7037 110.8846 -212349.2314 18262.5459 0.0000 0.0000 34701.1928 -155120.9527 300.9467 -189822.1455 -155024.2072 298.9594 -113.9679 -80.4507 563110.0273 3.4903 3.4795 PRESSURE: 1564000 -118.452 61.7838 284.667 61.7837 111.906 15.5602 284.665 15.5611 84.4384 GPRESSURE: 1564000 -113.585 88.4187 334.822 93.2427 169.475 -14.7309 326.037 14.0348 109.964 PRESSAVG: 1564000 19.1956 2.86712 32.6168 2.8671 -4.14971 -9.12991 32.6168 -9.12987 -12.5253 GPRESSAVG: 1564000 19.2651 2.97784 32.9573 2.88482 -3.97444 -9.33396 32.4111 -8.96589 -12.7345 TIMING: 1564000 CPU: 4062.94, 0.00257576/step Wall: 4062.94, 0.00257576/step, 6.03585 hours remaining, 207.386719 MB of memory in use. ENERGY: 1564000 578.3660 1802.4120 1725.9666 111.2605 -212232.9028 18195.7019 0.0000 0.0000 34433.3713 -155385.8245 298.6241 -189819.1958 -155289.8851 299.3683 25.9641 55.2846 561602.2593 0.8402 0.8521 LDB: ============= START OF LOAD BALANCING ============== 4066.87 LDB: ============== END OF LOAD BALANCING =============== 4066.87 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4066.87 LDB: ============= START OF LOAD BALANCING ============== 4067.13 LDB: Largest compute 5830 load 0.023854 is 19.9% of average load 0.119599 LDB: Average compute 0.001341 is 1.1% of average load 0.119599 LDB: TIME 4067.13 LOAD: AVG 0.119599 MAX 0.161848 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.98 MB LDB: TIME 4067.13 LOAD: AVG 0.119599 MAX 0.161848 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.223 MB LDB: TIME 4067.13 LOAD: AVG 0.119599 MAX 0.161848 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.223 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4067.13 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4067.14 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1565000 WRITING COORDINATES TO RESTART FILE AT STEP 1565000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1565000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1565000 -96.0945 -112.365 -142.441 -112.365 -170.364 124.742 -142.441 124.742 -173.139 GPRESSURE: 1565000 -57.0164 -151.078 -59.9934 -112.591 -131.599 157.263 -92.3499 93.6572 -146.093 PRESSAVG: 1565000 -13.5329 -1.96339 -3.33984 -1.96336 -31.7993 1.4033 -3.33982 1.40335 43.4486 GPRESSAVG: 1565000 -13.4355 -2.2019 -3.44244 -2.04091 -31.9142 1.55825 -3.03797 1.42482 43.4467 TIMING: 1565000 CPU: 4065.54, 0.00260133/step Wall: 4065.54, 0.00260133/step, 6.09507 hours remaining, 209.957031 MB of memory in use. ENERGY: 1565000 579.0821 1840.0003 1756.9697 102.0303 -212138.1964 18012.0758 0.0000 0.0000 34663.7435 -155184.2948 300.6220 -189848.0383 -155091.6423 299.5083 -146.5323 -111.5696 562507.1470 -0.6278 -0.6343 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1565000 PRESSURE: 1566000 52.5347 -140.183 -141.564 -140.183 -339.559 -1.70866 -141.564 -1.7093 -40.8838 GPRESSURE: 1566000 69.7556 -148.621 -120.541 -88.4524 -271.563 -41.7152 -122.666 -8.44249 -26.9696 PRESSAVG: 1566000 -31.2304 22.5254 -3.72512 22.5255 -4.04967 28.9582 -3.72515 28.9582 15.8844 GPRESSAVG: 1566000 -31.6495 22.6525 -3.32192 22.347 -3.86056 28.7931 -4.38583 28.8699 16.0723 TIMING: 1566000 CPU: 4068.12, 0.00257409/step Wall: 4068.12, 0.00257409/step, 6.03053 hours remaining, 209.957031 MB of memory in use. ENERGY: 1566000 601.6053 1822.9591 1740.7603 103.9067 -212063.7961 17947.0510 0.0000 0.0000 34600.8319 -155246.6817 300.0764 -189847.5136 -155157.7901 299.3288 -109.3027 -76.2590 561233.5601 -6.4652 -6.4792 PRESSURE: 1567000 39.1954 -52.5061 -6.37525 -52.5058 -87.8976 36.9005 -6.37607 36.9012 -111.729 GPRESSURE: 1567000 90.2325 -34.6725 24.9783 -103.48 -85.4281 88.9318 -23.0763 -25.0882 -67.4362 PRESSAVG: 1567000 -4.47574 -4.95329 -9.83251 -4.95326 -0.938484 4.94142 -9.83253 4.94139 11.0099 GPRESSAVG: 1567000 -4.25285 -4.93873 -10.564 -5.12382 -1.01002 5.421 -9.57185 4.64996 10.9014 TIMING: 1567000 CPU: 4070.7, 0.00257667/step Wall: 4070.7, 0.00257667/step, 6.03584 hours remaining, 210.160156 MB of memory in use. ENERGY: 1567000 592.5239 1791.2039 1767.4931 114.4283 -212107.0197 18267.4006 0.0000 0.0000 34380.5388 -155193.4311 298.1659 -189573.9699 -155096.3228 299.6400 -53.4770 -20.8772 563767.5555 1.8652 1.8795 PRESSURE: 1568000 116.073 -166.517 -74.4119 -166.516 -40.007 67.0337 -74.4113 67.0331 -36.7424 GPRESSURE: 1568000 255.953 -239.987 -107.339 -91.8997 -53.7709 73.9431 5.57436 119.059 -67.4624 PRESSAVG: 1568000 9.09478 34.2171 -35.0643 34.2171 -12.0374 30.407 -35.0643 30.407 7.69781 GPRESSAVG: 1568000 9.10093 34.3905 -34.8469 34.139 -12.1081 29.7719 -34.7284 31.2132 7.85252 TIMING: 1568000 CPU: 4073.27, 0.00257367/step Wall: 4073.27, 0.00257367/step, 6.0281 hours remaining, 210.160156 MB of memory in use. ENERGY: 1568000 593.2329 1767.2551 1717.7401 109.4651 -212534.7891 18452.4304 0.0000 0.0000 34733.0649 -155161.6006 301.2232 -189894.6655 -155068.4365 300.1681 13.1077 44.9066 563506.1658 1.5851 1.6151 LDB: ============= START OF LOAD BALANCING ============== 4077.2 LDB: ============== END OF LOAD BALANCING =============== 4077.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4077.2 LDB: ============= START OF LOAD BALANCING ============== 4077.46 LDB: Largest compute 5830 load 0.024018 is 20.1% of average load 0.119713 LDB: Average compute 0.001343 is 1.1% of average load 0.119713 LDB: TIME 4077.46 LOAD: AVG 0.119713 MAX 0.162914 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.922 MB LDB: TIME 4077.46 LOAD: AVG 0.119713 MAX 0.162914 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.164 MB LDB: TIME 4077.46 LOAD: AVG 0.119713 MAX 0.162914 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.164 MB LDB: ============== END OF LOAD BALANCING =============== 4077.46 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4077.47 PRESSURE: 1569000 80.3166 -89.8615 -15.3818 -89.862 -81.2061 7.67133 -15.3821 7.66977 -71.9232 GPRESSURE: 1569000 121.475 -44.0924 -46.9589 -81.706 -56.5135 34.8022 11.7422 -41.2124 -33.3289 PRESSAVG: 1569000 -23.0066 1.9725 -3.01665 1.97251 25.2435 37.9624 -3.01666 37.9623 -0.331257 GPRESSAVG: 1569000 -23.0331 1.78026 -3.19107 2.10852 25.4675 38.5021 -2.99963 36.8782 -0.578819 TIMING: 1569000 CPU: 4075.86, 0.00259371/step Wall: 4075.86, 0.00259371/step, 6.07431 hours remaining, 208.574219 MB of memory in use. ENERGY: 1569000 589.5857 1796.7511 1746.3270 88.4341 -212252.9977 18161.2677 0.0000 0.0000 34552.5700 -155318.0622 299.6578 -189870.6321 -155229.5138 299.8703 -24.2709 10.5441 560599.9752 0.6352 0.6185 PRESSURE: 1570000 66.5345 16.749 -5.21892 16.7493 31.576 12.5967 -5.21974 12.5966 -267.589 GPRESSURE: 1570000 65.6566 -37.5667 41.9993 91.5893 115.653 -28.3947 -109.886 88.8835 -245.298 PRESSAVG: 1570000 -11.1347 19.2626 -7.50011 19.2626 -9.43716 -5.65159 -7.5001 -5.65158 25.0406 GPRESSAVG: 1570000 -11.0923 18.9481 -7.50979 19.1779 -9.36655 -6.11771 -7.48547 -4.99327 24.9443 TIMING: 1570000 CPU: 4078.44, 0.00257704/step Wall: 4078.44, 0.00257704/step, 6.03456 hours remaining, 208.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1570000 613.9192 1753.2758 1727.7221 93.8996 -212171.4482 18218.3665 0.0000 0.0000 34184.6206 -155579.6445 296.4668 -189764.2651 -155497.1978 299.0860 -56.4928 -21.3296 563124.9556 1.4896 1.4952 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1570000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1570000 WRITING COORDINATES TO RESTART FILE AT STEP 1570000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1570000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1571000 -183.661 -52.5264 -73.0084 -52.5258 -56.6874 115.434 -73.0076 115.433 -106.119 GPRESSURE: 1571000 -100.186 -177.003 -133.431 -22.273 -64.1846 71.1411 16.1231 64.5223 -74.8791 PRESSAVG: 1571000 2.38376 1.54729 33.127 1.54729 -5.3997 -20.2699 33.127 -20.2699 9.646 GPRESSAVG: 1571000 2.47801 1.55573 33.4142 1.5151 -5.41064 -19.8945 33.4712 -20.3923 9.51146 TIMING: 1571000 CPU: 4081.12, 0.00267703/step Wall: 4081.12, 0.00267703/step, 6.26798 hours remaining, 208.574219 MB of memory in use. ENERGY: 1571000 613.8044 1771.7383 1733.8461 107.7448 -212089.1498 18114.1179 0.0000 0.0000 34500.4388 -155247.4595 299.2057 -189747.8983 -155148.6024 298.6602 -115.4889 -79.7499 562194.1197 2.2100 2.1929 PRESSURE: 1572000 -95.5594 66.4012 80.8326 66.4004 181.191 2.94122 80.8329 2.94144 -218.471 GPRESSURE: 1572000 -69.8754 148.393 35.8002 44.8497 203.467 -20.6125 72.4354 -53.3315 -175.484 PRESSAVG: 1572000 39.4518 31.0525 -0.307453 31.0525 -22.424 -1.9941 -0.307441 -1.99413 -8.87753 GPRESSAVG: 1572000 39.4258 31.4564 -0.640946 31.0815 -22.5704 -2.02991 -0.817105 -2.34913 -8.56675 TIMING: 1572000 CPU: 4083.69, 0.00257759/step Wall: 4083.69, 0.00257759/step, 6.03441 hours remaining, 208.574219 MB of memory in use. ENERGY: 1572000 635.1198 1817.5171 1738.3058 111.9939 -212063.5304 18126.9142 0.0000 0.0000 34345.0865 -155288.5932 297.8584 -189633.6797 -155198.5265 299.5325 -44.2800 -13.9643 561504.0692 2.7168 2.7629 LDB: ============= START OF LOAD BALANCING ============== 4087.62 LDB: ============== END OF LOAD BALANCING =============== 4087.62 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4087.62 LDB: ============= START OF LOAD BALANCING ============== 4087.88 LDB: Largest compute 5830 load 0.022116 is 18.5% of average load 0.119649 LDB: Average compute 0.001337 is 1.1% of average load 0.119649 LDB: TIME 4087.88 LOAD: AVG 0.119649 MAX 0.16413 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.676 MB LDB: TIME 4087.88 LOAD: AVG 0.119649 MAX 0.16413 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.68 MB LDB: TIME 4087.88 LOAD: AVG 0.119649 MAX 0.16413 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.68 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4087.88 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4087.89 PRESSURE: 1573000 -146.389 -64.03 -197.413 -64.0293 -265.989 124.065 -197.413 124.066 -351.34 GPRESSURE: 1573000 -119.312 -118.468 -177.371 -28.9978 -190.843 76.9737 -111.092 83.9826 -355.032 PRESSAVG: 1573000 -9.35892 27.9758 48.2295 27.9758 -14.7867 9.0661 48.2295 9.0661 7.57168 GPRESSAVG: 1573000 -9.44125 27.6417 48.206 28.0517 -15.0169 9.00342 48.4009 9.4282 7.83532 TIMING: 1573000 CPU: 4086.28, 0.00258729/step Wall: 4086.28, 0.00258729/step, 6.05641 hours remaining, 208.781250 MB of memory in use. ENERGY: 1573000 593.6072 1740.6548 1733.0616 103.2091 -211990.5736 17942.8268 0.0000 0.0000 34499.1967 -155378.0176 299.1949 -189877.2143 -155286.5872 298.7056 -254.5725 -221.7291 561914.1468 -5.5247 -5.5410 PRESSURE: 1574000 90.1652 -161.385 -144.5 -161.383 63.6865 -113.207 -144.5 -113.208 -1.11977 GPRESSURE: 1574000 154.98 -24.556 -137.824 -152.877 79.6887 -70.7418 -156.365 2.46007 20.7235 PRESSAVG: 1574000 19.8325 -14.57 -22.1606 -14.57 -23.3634 19.566 -22.1606 19.566 8.92119 GPRESSAVG: 1574000 19.7307 -15.0019 -21.427 -14.1573 -23.2029 19.2851 -22.1822 19.7674 8.67161 TIMING: 1574000 CPU: 4088.85, 0.00256898/step Wall: 4088.85, 0.00256898/step, 6.01285 hours remaining, 209.273438 MB of memory in use. ENERGY: 1574000 617.2504 1743.8348 1731.3244 109.9234 -212085.6194 18257.0948 0.0000 0.0000 34496.2769 -155129.9147 299.1696 -189626.1916 -155032.7983 299.6778 50.9107 85.1306 561962.9471 1.7967 1.7331 PRESSURE: 1575000 345.142 92.2205 30.9788 92.2196 136.678 -41.2072 30.9792 -41.2061 129.336 GPRESSURE: 1575000 419.477 60.3931 52.0984 100.939 146.001 -21.2794 24.3469 -31.9654 133.641 PRESSAVG: 1575000 25.6544 -20.7133 -34.0509 -20.7133 8.60761 -7.4826 -34.0509 -7.4826 -9.23912 GPRESSAVG: 1575000 25.318 -20.1057 -34.499 -20.8528 8.67087 -7.58022 -34.0662 -7.29176 -8.82547 TIMING: 1575000 CPU: 4091.43, 0.00258221/step Wall: 4091.43, 0.00258221/step, 6.04309 hours remaining, 209.273438 MB of memory in use. ENERGY: 1575000 575.0603 1818.8942 1748.4425 102.0003 -212531.6767 18511.2231 0.0000 0.0000 34788.5366 -154987.5196 301.7042 -189776.0563 -154891.0937 299.8540 203.7189 233.0398 561350.7858 8.3410 8.3878 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1575000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1575000 WRITING COORDINATES TO RESTART FILE AT STEP 1575000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1575000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1576000 -268.349 45.9153 -144.439 45.917 -116.386 -23.111 -144.439 -23.1116 180.547 GPRESSURE: 1576000 -225.414 23.1018 -91.2053 71.2465 -90.9359 -24.9633 -130.71 30.6739 200.387 PRESSAVG: 1576000 33.5835 19.972 -21.1836 19.972 7.38521 21.2424 -21.1836 21.2424 -20.9171 GPRESSAVG: 1576000 33.7812 19.5892 -21.1799 19.8205 7.85295 21.1664 -21.415 21.3635 -21.5252 TIMING: 1576000 CPU: 4094.05, 0.00261281/step Wall: 4094.05, 0.00261281/step, 6.11398 hours remaining, 209.273438 MB of memory in use. ENERGY: 1576000 585.6850 1748.2939 1720.1209 104.0952 -212126.2255 18252.3039 0.0000 0.0000 34553.0998 -155162.6268 299.6624 -189715.7266 -155072.0059 299.5006 -68.0626 -38.6545 561629.4470 6.6839 6.7030 LDB: ============= START OF LOAD BALANCING ============== 4097.97 LDB: ============== END OF LOAD BALANCING =============== 4097.97 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4097.97 LDB: ============= START OF LOAD BALANCING ============== 4098.23 LDB: Largest compute 5830 load 0.024406 is 20.4% of average load 0.119602 LDB: Average compute 0.001346 is 1.1% of average load 0.119602 LDB: TIME 4098.24 LOAD: AVG 0.119602 MAX 0.163158 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.367 MB LDB: TIME 4098.24 LOAD: AVG 0.119602 MAX 0.163158 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.57 MB LDB: TIME 4098.24 LOAD: AVG 0.119602 MAX 0.163158 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.57 MB LDB: ============== END OF LOAD BALANCING =============== 4098.24 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4098.24 PRESSURE: 1577000 132.633 -0.801138 -21.2676 -0.80032 15.8442 12.7272 -21.2678 12.7269 -97.247 GPRESSURE: 1577000 176.565 73.2717 28.6636 -98.1418 21.4156 60.7127 -111.307 -44.5684 -51.5429 PRESSAVG: 1577000 9.1664 -8.3379 -20.1273 -8.33793 -16.9844 -15.9959 -20.1273 -15.9959 -5.4888 GPRESSAVG: 1577000 9.13072 -7.92175 -19.9889 -8.51153 -17.279 -16.3095 -20.1284 -15.6162 -4.9585 TIMING: 1577000 CPU: 4096.63, 0.002588/step Wall: 4096.63, 0.002588/step, 6.05519 hours remaining, 208.300781 MB of memory in use. ENERGY: 1577000 560.0773 1775.2118 1750.2439 97.5273 -212151.3280 18149.1247 0.0000 0.0000 34446.0559 -155373.0873 298.7341 -189819.1432 -155273.4197 299.4131 17.0768 48.8124 562511.7258 -4.4356 -4.3689 PRESSURE: 1578000 13.5553 -22.482 43.434 -22.4824 -56.4118 -107.853 43.4344 -107.852 -50.5204 GPRESSURE: 1578000 52.2323 -31.9048 88.6792 -17.6954 -43.5573 -5.94981 -21.9628 -28.1521 0.791581 PRESSAVG: 1578000 9.17365 -36.5879 23.2204 -36.5879 24.9735 -31.5536 23.2204 -31.5537 -32.983 GPRESSAVG: 1578000 9.27893 -36.4743 23.1689 -36.8157 25.1463 -31.0273 22.9725 -31.5752 -33.1172 TIMING: 1578000 CPU: 4099.21, 0.00257799/step Wall: 4099.21, 0.00257799/step, 6.03105 hours remaining, 208.503906 MB of memory in use. ENERGY: 1578000 586.3072 1807.0369 1744.5935 124.4276 -212738.5819 18407.1635 0.0000 0.0000 34322.1689 -155746.8843 297.6596 -190069.0532 -155651.9250 298.5855 -31.1257 3.1555 561567.1496 0.3880 0.4360 PRESSURE: 1579000 -101.251 205.216 -146.186 205.216 -76.4504 -75.3794 -146.186 -75.3795 -104.052 GPRESSURE: 1579000 -101.782 221.535 -49.4563 190.946 -20.7617 -43.8805 -213.271 -190.483 -58.5265 PRESSAVG: 1579000 11.1195 -0.127365 6.42415 -0.127387 -0.2207 -12.2851 6.42415 -12.2851 -8.0559 GPRESSAVG: 1579000 11.2266 -0.158837 6.24376 0.0580762 -0.227727 -12.7055 6.70462 -12.4357 -8.20677 TIMING: 1579000 CPU: 4101.8, 0.00258463/step Wall: 4101.8, 0.00258463/step, 6.04587 hours remaining, 208.503906 MB of memory in use. ENERGY: 1579000 570.3441 1760.4128 1755.7632 95.6419 -212251.2001 18004.1599 0.0000 0.0000 34543.7047 -155521.1735 299.5809 -190064.8782 -155432.7814 298.2775 -93.9176 -60.3569 562337.9470 0.9476 0.9307 PRESSURE: 1580000 -230.701 19.0803 6.7736 19.081 -114.966 -242.008 6.77382 -242.008 -55.3427 GPRESSURE: 1580000 -215.265 -49.2789 -5.16739 -28.2895 -75.8229 -227.507 31.3181 -186.184 4.65878 PRESSAVG: 1580000 -0.810661 15.3659 -8.26899 15.366 -2.37867 2.03535 -8.26901 2.03543 4.21735 GPRESSAVG: 1580000 -0.876016 15.6358 -7.92413 15.1864 -2.31117 2.35509 -8.33887 1.78023 4.38138 TIMING: 1580000 CPU: 4104.38, 0.00258234/step Wall: 4104.38, 0.00258234/step, 6.0398 hours remaining, 208.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1580000 568.6784 1806.3368 1738.2550 101.8681 -212051.0826 18019.8675 0.0000 0.0000 34439.5972 -155376.4796 298.6780 -189816.0769 -155282.1336 298.8864 -133.6698 -95.4765 561799.3692 0.3427 0.3981 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1580000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1580000 WRITING COORDINATES TO RESTART FILE AT STEP 1580000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1580000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 4108.32 LDB: ============== END OF LOAD BALANCING =============== 4108.32 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4108.33 LDB: ============= START OF LOAD BALANCING ============== 4108.58 LDB: Largest compute 5830 load 0.024325 is 20.4% of average load 0.119525 LDB: Average compute 0.001343 is 1.1% of average load 0.119525 LDB: TIME 4108.59 LOAD: AVG 0.119525 MAX 0.163564 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.215 MB LDB: TIME 4108.59 LOAD: AVG 0.119525 MAX 0.163564 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.258 MB LDB: TIME 4108.59 LOAD: AVG 0.119525 MAX 0.163564 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.258 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4108.59 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4108.59 PRESSURE: 1581000 -103.481 -14.7318 98.8891 -14.7308 -121.658 -6.52293 98.889 -6.52351 -48.1249 GPRESSURE: 1581000 -44.6246 3.84131 118.753 -21.4742 -128.946 -1.14132 119.739 41.083 9.83039 PRESSAVG: 1581000 -2.46175 -29.3952 0.149169 -29.3952 19.21 -7.04504 0.14916 -7.04507 -8.86269 GPRESSAVG: 1581000 -2.26187 -29.6273 0.00204121 -29.4188 19.1165 -7.14338 0.492448 -6.64769 -8.90357 TIMING: 1581000 CPU: 4106.99, 0.00260865/step Wall: 4106.99, 0.00260865/step, 6.10061 hours remaining, 205.761719 MB of memory in use. ENERGY: 1581000 631.7792 1785.0560 1737.5517 115.5169 -212351.0711 18199.3308 0.0000 0.0000 34401.2829 -155480.5536 298.3458 -189881.8365 -155381.7750 299.0182 -91.0878 -54.5801 561256.6986 2.6285 2.6503 PRESSURE: 1582000 107.422 150.598 -115.381 150.598 165.962 -10.215 -115.382 -10.2145 135.463 GPRESSURE: 1582000 131.88 122.311 -157.945 171.135 212.474 -48.1307 -57.1464 -94.5171 160.206 PRESSAVG: 1582000 -11.083 25.4155 36.0701 25.4155 12.5338 -7.37927 36.0701 -7.37921 14.9271 GPRESSAVG: 1582000 -11.1747 25.2909 36.0889 25.413 12.8152 -7.22037 35.6524 -7.19531 14.8071 TIMING: 1582000 CPU: 4109.56, 0.00256981/step Wall: 4109.56, 0.00256981/step, 6.00907 hours remaining, 205.761719 MB of memory in use. ENERGY: 1582000 578.9315 1788.8672 1769.4681 96.1256 -212508.4392 18490.9109 0.0000 0.0000 34483.0929 -155301.0431 299.0553 -189784.1360 -155204.2063 299.2482 136.2825 168.1867 561731.7090 5.4593 5.4825 PRESSURE: 1583000 -159.2 -28.6185 25.9221 -28.6182 90.4979 -45.7383 25.9223 -45.7381 -8.6322 GPRESSURE: 1583000 -178.535 -86.6831 62.4708 -48.878 168.219 -61.9909 19.0522 -13.8978 43.9479 PRESSAVG: 1583000 -14.1376 -6.21073 4.33761 -6.21071 -14.7438 2.78196 4.3376 2.78195 36.648 GPRESSAVG: 1583000 -14.257 -5.90827 4.46711 -6.4076 -14.7558 2.81233 4.08168 2.80774 36.8158 TIMING: 1583000 CPU: 4112.14, 0.00258014/step Wall: 4112.14, 0.00258014/step, 6.03252 hours remaining, 205.761719 MB of memory in use. ENERGY: 1583000 607.7634 1812.8969 1743.0199 94.8242 -212415.7077 18341.7422 0.0000 0.0000 34493.8496 -155321.6115 299.1486 -189815.4611 -155226.4293 299.4951 -25.7780 11.2105 562167.1525 2.5889 2.6010 PRESSURE: 1584000 -277.76 29.7004 69.0922 29.7006 -75.2978 -108.051 69.0916 -108.052 174.51 GPRESSURE: 1584000 -232.555 -54.7697 66.6872 97.1556 -24.5358 -134.667 53.8658 -19.1046 189.298 PRESSAVG: 1584000 -24.5572 -4.74362 -0.38684 -4.74363 55.8358 -15.9059 -0.38681 -15.9059 -27.011 GPRESSAVG: 1584000 -24.6715 -4.54918 -0.453179 -4.48334 55.6258 -16.0665 -0.1855 -16.0576 -26.9196 TIMING: 1584000 CPU: 4114.71, 0.00257724/step Wall: 4114.71, 0.00257724/step, 6.02502 hours remaining, 205.761719 MB of memory in use. ENERGY: 1584000 588.7448 1770.4897 1748.2771 108.6939 -212670.6402 18271.2123 0.0000 0.0000 34445.8588 -155737.3635 298.7324 -190183.2223 -155646.4102 298.7338 -59.5158 -22.5976 559702.0194 1.4225 1.3449 LDB: ============= START OF LOAD BALANCING ============== 4118.64 LDB: ============== END OF LOAD BALANCING =============== 4118.64 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4118.64 LDB: ============= START OF LOAD BALANCING ============== 4118.9 LDB: Largest compute 5830 load 0.025162 is 21.0% of average load 0.119606 LDB: Average compute 0.001344 is 1.1% of average load 0.119606 LDB: TIME 4118.9 LOAD: AVG 0.119606 MAX 0.162044 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.938 MB LDB: TIME 4118.9 LOAD: AVG 0.119606 MAX 0.162044 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.992 MB LDB: TIME 4118.9 LOAD: AVG 0.119606 MAX 0.162044 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.992 MB LDB: ============== END OF LOAD BALANCING =============== 4118.91 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4118.91 PRESSURE: 1585000 -63.5455 -5.57853 158.179 -5.57868 135.973 -4.85249 158.178 -4.85298 -32.3007 GPRESSURE: 1585000 -56.6352 30.2715 185.289 1.06915 140.132 38.4484 66.8042 4.35498 54.2254 PRESSAVG: 1585000 20.9172 16.0589 15.5854 16.0589 5.89586 -9.96334 15.5854 -9.96329 -22.2448 GPRESSAVG: 1585000 21.219 15.8337 15.4518 15.8709 5.76239 -9.97191 15.296 -10.196 -22.3877 TIMING: 1585000 CPU: 4117.31, 0.00259227/step Wall: 4117.31, 0.00259227/step, 6.05943 hours remaining, 208.105469 MB of memory in use. ENERGY: 1585000 579.7534 1804.7132 1746.2292 104.7578 -212755.4569 18510.6846 0.0000 0.0000 34406.2727 -155603.0459 298.3890 -190009.3186 -155511.6608 298.1112 13.3755 45.9073 561463.6705 1.5228 1.5312 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1585000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1585000 WRITING COORDINATES TO RESTART FILE AT STEP 1585000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1585000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1586000 14.4883 -34.3092 14.333 -34.3088 -286.969 57.2155 14.3332 57.2148 -168.584 GPRESSURE: 1586000 21.4014 2.72432 9.92019 -57.4474 -202.23 177.984 70.2027 28.9047 -158.606 PRESSAVG: 1586000 22.2575 -1.05517 16.4319 -1.05521 3.23353 6.11561 16.432 6.11561 -18.9379 GPRESSAVG: 1586000 22.066 -0.619137 16.4723 -1.36041 3.38316 6.19976 16.4294 6.5206 -18.9166 TIMING: 1586000 CPU: 4119.95, 0.00264332/step Wall: 4119.95, 0.00264332/step, 6.17802 hours remaining, 208.609375 MB of memory in use. ENERGY: 1586000 569.3641 1777.4200 1745.3620 111.4219 -211928.3416 18091.6936 0.0000 0.0000 34280.0857 -155352.9944 297.2947 -189633.0801 -155260.1593 299.0361 -147.0217 -113.1449 564502.9205 2.1844 2.1775 PRESSURE: 1587000 -108.623 -72.7467 -59.9002 -72.7461 -117.88 122.159 -59.9015 122.159 135.092 GPRESSURE: 1587000 -82.5937 -32.4049 -46.0673 -94.3955 -57.3202 45.1507 -117.948 99.2669 165.639 PRESSAVG: 1587000 3.14339 -3.24776 -21.9833 -3.24778 7.05902 -21.0871 -21.9832 -21.0871 -31.7456 GPRESSAVG: 1587000 3.56083 -3.98957 -21.9464 -3.03736 7.16305 -21.0956 -21.6845 -21.5206 -32.1472 TIMING: 1587000 CPU: 4122.53, 0.00257703/step Wall: 4122.53, 0.00257703/step, 6.02238 hours remaining, 208.609375 MB of memory in use. ENERGY: 1587000 593.6736 1760.2421 1726.4501 102.6194 -212204.1330 18150.3118 0.0000 0.0000 34458.1581 -155412.6778 298.8390 -189870.8359 -155318.8433 298.8964 -30.4704 8.5752 560464.2680 -7.1810 -7.1411 PRESSURE: 1588000 26.1257 119.972 61.4039 119.97 -187.769 91.5247 61.404 91.5245 -194.109 GPRESSURE: 1588000 84.0274 172.886 48.3745 80.9178 -200.415 99.2192 108.44 73.112 -139.073 PRESSAVG: 1588000 -3.2608 13.5152 -5.57013 13.5152 -47.4289 2.98586 -5.57015 2.98584 33.9405 GPRESSAVG: 1588000 -3.40111 13.9427 -5.87919 13.7521 -47.5026 3.26473 -5.54447 3.17599 34.1157 TIMING: 1588000 CPU: 4125.11, 0.00257874/step Wall: 4125.11, 0.00257874/step, 6.02567 hours remaining, 208.609375 MB of memory in use. ENERGY: 1588000 613.5954 1769.0146 1703.9029 111.2781 -211959.8130 18181.4985 0.0000 0.0000 34450.6257 -155129.8978 298.7737 -189580.5235 -155027.4631 299.4035 -118.5841 -85.1532 564834.3923 -5.5831 -5.5960 LDB: ============= START OF LOAD BALANCING ============== 4129.03 LDB: ============== END OF LOAD BALANCING =============== 4129.03 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4129.04 LDB: ============= START OF LOAD BALANCING ============== 4129.29 LDB: Largest compute 5830 load 0.024979 is 20.9% of average load 0.119594 LDB: Average compute 0.001337 is 1.1% of average load 0.119594 LDB: TIME 4129.3 LOAD: AVG 0.119594 MAX 0.161078 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.984 MB LDB: TIME 4129.3 LOAD: AVG 0.119594 MAX 0.161078 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.984 MB LDB: TIME 4129.3 LOAD: AVG 0.119594 MAX 0.161078 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.984 MB LDB: ============== END OF LOAD BALANCING =============== 4129.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4129.3 PRESSURE: 1589000 130.374 149.309 -56.7955 149.308 154.512 -20.4453 -56.7954 -20.4462 6.35162 GPRESSURE: 1589000 175.736 65.7098 -94.9196 223.941 157.26 -4.68371 -36.0847 -65.3901 48.5995 PRESSAVG: 1589000 -8.67299 0.388751 -17.048 0.388757 0.920342 -24.211 -17.048 -24.211 7.58845 GPRESSAVG: 1589000 -8.89159 0.0364222 -17.3052 0.236848 0.892377 -23.8781 -17.1907 -24.1902 7.71345 TIMING: 1589000 CPU: 4127.7, 0.0025906/step Wall: 4127.7, 0.0025906/step, 6.05265 hours remaining, 207.496094 MB of memory in use. ENERGY: 1589000 599.4191 1754.3053 1735.4711 98.2564 -212639.7399 18354.8392 0.0000 0.0000 34623.6325 -155473.8164 300.2741 -190097.4489 -155373.3323 299.6523 97.0791 127.1984 561525.2402 -0.0547 -0.0953 PRESSURE: 1590000 113.618 12.9571 109.952 12.9571 -152.887 60.5051 109.951 60.5047 142.456 GPRESSURE: 1590000 105.339 -74.9898 82.6297 -42.7136 -112.145 28.375 111.281 118.56 203.429 PRESSAVG: 1590000 -21.0186 -0.133443 -3.19938 -0.133455 3.64698 6.26088 -3.19939 6.26083 18.6006 GPRESSAVG: 1590000 -20.7084 -0.320843 -3.0418 0.686978 3.40098 6.29012 -2.9458 6.26341 18.4762 TIMING: 1590000 CPU: 4130.28, 0.0025828/step Wall: 4130.28, 0.0025828/step, 6.0337 hours remaining, 207.636719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1590000 587.7920 1762.0302 1742.6278 97.4145 -212173.1941 18205.2326 0.0000 0.0000 34635.1206 -155142.9763 300.3737 -189778.0969 -155046.5938 299.2586 34.3958 65.5409 562116.9333 0.4097 0.3896 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1590000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1590000 WRITING COORDINATES TO RESTART FILE AT STEP 1590000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1590000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1591000 -123.192 72.2947 7.73679 72.2954 184.259 38.5377 7.73674 38.537 -230.891 GPRESSURE: 1591000 -53.2838 159.609 16.0658 -32.7022 172.145 33.5205 -89.8399 -10.4702 -195.737 PRESSAVG: 1591000 6.78587 -7.65668 11.4885 -7.65667 0.969086 -18.5421 11.4884 -18.5422 3.74572 GPRESSAVG: 1591000 6.56263 -7.40387 11.9944 -8.26835 1.13521 -18.9832 10.9268 -17.9543 3.86395 TIMING: 1591000 CPU: 4132.91, 0.00262612/step Wall: 4132.91, 0.00262612/step, 6.13418 hours remaining, 207.761719 MB of memory in use. ENERGY: 1591000 611.6484 1746.9524 1745.8752 90.9997 -212407.4905 18424.0232 0.0000 0.0000 34575.0827 -155212.9089 299.8530 -189787.9915 -155121.9331 299.8382 -56.6080 -25.6253 563722.2895 3.8336 3.8539 PRESSURE: 1592000 66.566 14.2085 5.9996 14.2083 -47.4991 47.5707 6.00047 47.5711 -223.728 GPRESSURE: 1592000 93.5771 19.6905 22.9839 29.4455 -31.2156 18.9922 28.2444 55.2998 -166.635 PRESSAVG: 1592000 10.3545 13.6623 6.00639 13.6623 30.0113 4.85887 6.00636 4.85889 -35.2391 GPRESSAVG: 1592000 10.5344 13.7489 5.79579 13.5869 29.8378 5.53739 6.42641 4.53755 -35.1849 TIMING: 1592000 CPU: 4135.49, 0.00258112/step Wall: 4135.49, 0.00258112/step, 6.02836 hours remaining, 207.761719 MB of memory in use. ENERGY: 1592000 626.8476 1796.9442 1753.7128 102.1361 -212124.4072 18149.3244 0.0000 0.0000 34744.3115 -154951.1307 301.3207 -189695.4421 -154858.4907 299.7077 -68.2203 -34.7578 561362.5251 1.7089 1.7291 LDB: ============= START OF LOAD BALANCING ============== 4139.41 LDB: ============== END OF LOAD BALANCING =============== 4139.41 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4139.41 LDB: ============= START OF LOAD BALANCING ============== 4139.67 LDB: Largest compute 5830 load 0.024363 is 20.4% of average load 0.119624 LDB: Average compute 0.001341 is 1.1% of average load 0.119624 LDB: TIME 4139.68 LOAD: AVG 0.119624 MAX 0.160758 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.469 MB LDB: TIME 4139.68 LOAD: AVG 0.119624 MAX 0.160758 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.543 MB LDB: TIME 4139.68 LOAD: AVG 0.119624 MAX 0.160758 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.543 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4139.68 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4139.68 PRESSURE: 1593000 -40.3875 107.645 177.736 107.646 14.4142 38.0224 177.735 38.0233 54.2956 GPRESSURE: 1593000 6.89784 91.66 90.0776 87.4596 50.1098 61.2078 239.748 -2.9766 52.8801 PRESSAVG: 1593000 -3.97793 16.6409 10.0586 16.6409 -2.19978 -1.03436 10.0585 -1.03432 -2.57666 GPRESSAVG: 1593000 -4.19933 16.661 9.83945 16.8028 -2.09418 -1.30479 10.0229 -0.475933 -2.32161 TIMING: 1593000 CPU: 4138.08, 0.0025903/step Wall: 4138.08, 0.0025903/step, 6.04906 hours remaining, 207.757812 MB of memory in use. ENERGY: 1593000 582.9603 1763.9186 1718.0127 92.2164 -212256.1264 18276.6023 0.0000 0.0000 34546.3677 -155276.0484 299.6040 -189822.4161 -155180.4604 300.3178 9.4408 36.6292 562456.4873 -2.9181 -2.8717 PRESSURE: 1594000 -176.337 169.731 66.0705 169.731 -176.012 -67.438 66.0697 -67.4393 -246.799 GPRESSURE: 1594000 -122.724 199.243 -29.9218 110.379 -213.479 -71.2376 61.9005 1.05906 -156.084 PRESSAVG: 1594000 17.1045 24.4585 45.9294 24.4585 -22.8303 -23.5735 45.9294 -23.5735 -0.604925 GPRESSAVG: 1594000 17.4212 24.3005 45.8981 24.846 -22.7358 -24.0353 46.4268 -23.9352 -0.851115 TIMING: 1594000 CPU: 4140.66, 0.00257871/step Wall: 4140.66, 0.00257871/step, 6.02129 hours remaining, 207.769531 MB of memory in use. ENERGY: 1594000 621.9610 1739.0853 1725.8027 97.7610 -212230.2197 18159.9975 0.0000 0.0000 34427.9808 -155457.6313 298.5773 -189885.6121 -155364.6720 299.0140 -199.7161 -164.0959 562838.5023 -2.1102 -2.0552 PRESSURE: 1595000 -110.737 80.8199 -18.5146 80.82 -148.252 -133.238 -18.5142 -133.237 -225.7 GPRESSURE: 1595000 -63.4616 128.065 -24.4733 14.9552 -98.3104 -130.56 -54.0904 -93.633 -218.224 PRESSAVG: 1595000 -17.7724 -21.516 -8.47147 -21.516 -4.76811 -36.6481 -8.47144 -36.648 8.48404 GPRESSAVG: 1595000 -18.1166 -21.5043 -8.08599 -21.8114 -4.39833 -36.3271 -8.94437 -36.7827 8.44715 TIMING: 1595000 CPU: 4143.24, 0.00258505/step Wall: 4143.24, 0.00258505/step, 6.03538 hours remaining, 207.769531 MB of memory in use. ENERGY: 1595000 635.0908 1788.4550 1717.7522 103.7533 -212197.0435 18131.2736 0.0000 0.0000 34494.6781 -155326.0405 299.1557 -189820.7187 -155235.7542 299.0243 -161.5627 -126.6653 563848.9354 -4.6855 -4.6893 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1595000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1595000 WRITING COORDINATES TO RESTART FILE AT STEP 1595000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1595000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1596000 -224.297 -32.1231 2.06006 -32.1219 -135.776 28.8022 2.06074 28.802 -119.332 GPRESSURE: 1596000 -215.521 -3.70194 -29.7416 7.06264 -57.94 -105.301 -22.1153 96.7191 -105.489 PRESSAVG: 1596000 26.3918 14.405 -25.5378 14.4051 -27.462 -28.4989 -25.5378 -28.499 0.0262145 GPRESSAVG: 1596000 26.381 14.7452 -25.8267 14.8177 -27.4729 -28.4381 -25.1258 -28.1363 -0.0427171 TIMING: 1596000 CPU: 4145.84, 0.00259982/step Wall: 4145.84, 0.00259982/step, 6.06913 hours remaining, 207.894531 MB of memory in use. ENERGY: 1596000 620.2430 1703.8777 1747.2249 109.1355 -212219.8087 18173.2990 0.0000 0.0000 34453.5458 -155412.4829 298.7990 -189866.0287 -155316.2569 298.4389 -159.8016 -126.3164 563970.3497 -0.3480 -0.3782 LDB: ============= START OF LOAD BALANCING ============== 4149.77 LDB: ============== END OF LOAD BALANCING =============== 4149.77 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4149.77 LDB: ============= START OF LOAD BALANCING ============== 4150.03 LDB: Largest compute 5830 load 0.024572 is 20.5% of average load 0.119606 LDB: Average compute 0.001338 is 1.1% of average load 0.119606 LDB: TIME 4150.03 LOAD: AVG 0.119606 MAX 0.159655 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.441 MB LDB: TIME 4150.03 LOAD: AVG 0.119606 MAX 0.159655 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.512 MB LDB: TIME 4150.03 LOAD: AVG 0.119606 MAX 0.159655 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.512 MB LDB: ============== END OF LOAD BALANCING =============== 4150.03 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4150.04 PRESSURE: 1597000 -211.191 117.272 -44.0679 117.273 169.962 -113.676 -44.0685 -113.676 -113.095 GPRESSURE: 1597000 -172.452 38.975 -127.931 55.7221 202.661 -104.997 -24.735 -109.162 -85.2308 PRESSAVG: 1597000 -22.9282 21.4654 21.6065 21.4654 20.828 -5.39927 21.6065 -5.39928 8.47818 GPRESSAVG: 1597000 -22.8048 21.393 21.4482 21.3794 20.9439 -5.44411 21.6066 -5.76126 8.33425 TIMING: 1597000 CPU: 4148.44, 0.00259626/step Wall: 4148.44, 0.00259626/step, 6.0601 hours remaining, 207.500000 MB of memory in use. ENERGY: 1597000 637.3924 1730.0092 1735.1456 100.2218 -212480.9429 18296.5022 0.0000 0.0000 34514.8629 -155466.8087 299.3308 -189981.6716 -155373.1056 298.9823 -51.4414 -18.3406 561520.9415 2.1260 2.1578 PRESSURE: 1598000 -158.041 -211.239 -139.276 -211.238 117.368 62.7393 -139.277 62.7408 -42.7297 GPRESSURE: 1598000 -133.961 -176.88 -128.245 -154.458 143.794 96.6076 -118.516 21.1512 -9.87793 PRESSAVG: 1598000 -13.6365 4.26444 2.124 4.26442 -3.15569 3.50507 2.12397 3.50506 2.58592 GPRESSAVG: 1598000 -13.5725 4.53324 2.26098 4.19051 -3.56686 3.32199 2.01966 3.67045 2.95747 TIMING: 1598000 CPU: 4151.02, 0.00258185/step Wall: 4151.02, 0.00258185/step, 6.02574 hours remaining, 207.792969 MB of memory in use. ENERGY: 1598000 582.1077 1824.5989 1743.0997 92.0548 -212407.0667 18178.4297 0.0000 0.0000 34555.2790 -155431.4969 299.6813 -189986.7759 -155338.0794 298.7080 -27.8006 -0.0151 561469.4278 -4.7354 -4.7273 PRESSURE: 1599000 -386.771 29.2123 126.107 29.2128 -71.149 113.332 126.108 113.332 41.5823 GPRESSURE: 1599000 -299.659 81.1629 204.992 -11.0325 -71.3994 75.7724 2.14153 49.6165 65.7206 PRESSAVG: 1599000 3.03248 34.8298 -5.50527 34.8299 -47.0778 -4.05278 -5.50527 -4.05277 44.3161 GPRESSAVG: 1599000 3.16223 34.362 -5.47144 34.7536 -46.8166 -4.00654 -5.74494 -4.46807 43.9248 TIMING: 1599000 CPU: 4153.6, 0.00258357/step Wall: 4153.6, 0.00258357/step, 6.02905 hours remaining, 207.792969 MB of memory in use. ENERGY: 1599000 639.6524 1780.3421 1735.3738 105.9099 -212384.4555 18040.8314 0.0000 0.0000 34488.7818 -155593.5641 299.1046 -190082.3459 -155506.4468 298.8356 -138.7793 -101.7794 560011.2669 0.0903 0.0902 PRESSURE: 1600000 185.669 31.2126 17.7723 31.2128 74.3301 -117.246 17.771 -117.247 251.334 GPRESSURE: 1600000 247.668 6.62087 -37.2139 85.1471 53.463 -67.9085 94.0823 -93.7555 310.133 PRESSAVG: 1600000 -22.574 5.85459 9.26624 5.85457 11.3546 4.81826 9.26626 4.81824 0.658815 GPRESSAVG: 1600000 -22.8965 6.0337 9.38501 6.19725 11.3425 5.14832 9.44098 5.20375 0.923217 TIMING: 1600000 CPU: 4156.18, 0.00257888/step Wall: 4156.18, 0.00257888/step, 6.01739 hours remaining, 207.863281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1600000 601.7880 1762.4178 1721.8011 98.5018 -212964.8296 18630.4604 0.0000 0.0000 34357.4374 -155792.4232 297.9655 -190149.8605 -155699.9694 298.5055 170.4446 203.7545 559472.8467 -3.5202 -3.5436 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1600000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1600000 WRITING COORDINATES TO RESTART FILE AT STEP 1600000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1600000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 4160.2 LDB: ============== END OF LOAD BALANCING =============== 4160.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4160.2 LDB: ============= START OF LOAD BALANCING ============== 4160.46 LDB: Largest compute 5830 load 0.024995 is 20.9% of average load 0.119592 LDB: Average compute 0.001343 is 1.1% of average load 0.119592 LDB: TIME 4160.46 LOAD: AVG 0.119592 MAX 0.16239 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.477 MB LDB: TIME 4160.46 LOAD: AVG 0.119592 MAX 0.16239 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.555 MB LDB: TIME 4160.46 LOAD: AVG 0.119592 MAX 0.16239 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.555 MB LDB: ============== END OF LOAD BALANCING =============== 4160.47 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4160.47 PRESSURE: 1601000 208.456 93.6777 -165.24 93.6774 -53.8885 -74.8357 -165.24 -74.837 -2.15983 GPRESSURE: 1601000 236.406 107.956 -136.498 47.4124 -25.4933 -155.284 -161.88 -140.213 30.4006 PRESSAVG: 1601000 11.6392 -2.13684 15.971 -2.13684 -13.5776 -23.1674 15.971 -23.1673 -1.35746 GPRESSAVG: 1601000 11.814 -2.33763 15.7973 -2.22539 -13.7565 -23.092 15.4764 -23.2159 -1.11915 TIMING: 1601000 CPU: 4158.86, 0.00268295/step Wall: 4158.86, 0.00268295/step, 6.25946 hours remaining, 208.316406 MB of memory in use. ENERGY: 1601000 605.8794 1738.5686 1729.5375 85.2370 -212546.7439 18170.4706 0.0000 0.0000 34354.6446 -155862.4061 297.9413 -190217.0507 -155757.6883 297.9845 50.8025 80.4377 560054.8110 -1.0986 -1.0206 PRESSURE: 1602000 40.3808 117.39 12.2347 117.39 5.53446 -52.8065 12.2351 -52.8073 252.395 GPRESSURE: 1602000 94.4489 110.433 -47.9309 133.718 30.3216 -96.4715 15.535 -62.559 279.095 PRESSAVG: 1602000 17.8421 40.7103 -10.059 40.7104 -18.3073 -16.5037 -10.059 -16.5036 -10.5668 GPRESSAVG: 1602000 17.8794 41.018 -9.78294 40.4444 -18.2843 -16.4965 -10.2242 -16.3554 -10.7834 TIMING: 1602000 CPU: 4161.44, 0.00257943/step Wall: 4161.44, 0.00257943/step, 6.01723 hours remaining, 208.316406 MB of memory in use. ENERGY: 1602000 606.3783 1785.4711 1761.9228 108.9701 -212315.2735 18228.8624 0.0000 0.0000 34454.3701 -155369.2986 298.8062 -189823.6688 -155271.8201 298.6169 99.4369 134.6220 559588.3032 -3.6773 -3.7295 PRESSURE: 1603000 -270.728 59.2241 11.0296 59.2249 -49.1411 6.67899 11.029 6.67954 -175.701 GPRESSURE: 1603000 -197.678 14.6373 16.4456 75.3102 -30.6511 15.8916 -38.3205 63.493 -175.41 PRESSAVG: 1603000 31.2214 7.15052 -38.3519 7.15052 -38.0104 21.8564 -38.3519 21.8563 19.6992 GPRESSAVG: 1603000 31.1765 6.94636 -38.7789 7.39131 -37.9026 21.672 -37.8172 21.6245 19.7647 TIMING: 1603000 CPU: 4164.02, 0.00257817/step Wall: 4164.02, 0.00257817/step, 6.01359 hours remaining, 208.519531 MB of memory in use. ENERGY: 1603000 646.0956 1755.1879 1736.3692 103.8298 -212466.4773 18157.5430 0.0000 0.0000 34338.8170 -155728.6348 297.8040 -190067.4518 -155636.7910 297.9959 -165.1899 -134.5799 560969.5369 4.3034 4.3462 PRESSURE: 1604000 2.81638 49.3719 -15.0771 49.3732 -51.3188 -22.4826 -15.0789 -22.4822 134.536 GPRESSURE: 1604000 13.9258 16.2416 11.9287 54.8325 30.3189 -123.338 -37.1569 39.6245 134.356 PRESSAVG: 1604000 25.9707 4.04395 3.21896 4.04396 -66.1844 -1.29692 3.21894 -1.29692 28.4331 GPRESSAVG: 1604000 25.848 3.98711 3.63988 4.19732 -65.9131 -0.994811 3.27008 -1.2412 28.3557 TIMING: 1604000 CPU: 4166.6, 0.00257799/step Wall: 4166.6, 0.00257799/step, 6.01245 hours remaining, 208.519531 MB of memory in use. ENERGY: 1604000 620.7288 1744.5999 1742.6012 105.3283 -212866.8161 18444.6573 0.0000 0.0000 34441.0123 -155767.8884 298.6903 -190208.9007 -155673.6617 298.1269 28.6779 59.5337 561101.3776 -3.9268 -3.9031 LDB: ============= START OF LOAD BALANCING ============== 4170.53 LDB: ============== END OF LOAD BALANCING =============== 4170.53 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4170.53 LDB: ============= START OF LOAD BALANCING ============== 4170.79 LDB: Largest compute 5830 load 0.024399 is 20.4% of average load 0.119609 LDB: Average compute 0.001341 is 1.1% of average load 0.119609 LDB: TIME 4170.79 LOAD: AVG 0.119609 MAX 0.161968 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.613 MB LDB: TIME 4170.79 LOAD: AVG 0.119609 MAX 0.161968 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.633 MB LDB: TIME 4170.79 LOAD: AVG 0.119609 MAX 0.161968 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.633 MB LDB: ============== END OF LOAD BALANCING =============== 4170.79 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4170.8 PRESSURE: 1605000 18.9147 -23.9375 -97.5005 -23.9387 -13.4929 66.0562 -97.5004 66.0554 305.175 GPRESSURE: 1605000 115.311 -46.11 -83.4315 -53.8302 23.0852 105.425 14.0136 76.0915 279.639 PRESSAVG: 1605000 -11.1231 -4.20063 3.7986 -4.20064 -10.6171 -30.0936 3.7986 -30.0935 16.8883 GPRESSAVG: 1605000 -10.956 -4.46001 3.88771 -4.14977 -10.573 -30.5362 3.52365 -29.8723 16.9915 TIMING: 1605000 CPU: 4169.2, 0.00259768/step Wall: 4169.2, 0.00259768/step, 6.05765 hours remaining, 206.839844 MB of memory in use. ENERGY: 1605000 601.1206 1864.3109 1720.3170 89.9812 -213013.5774 18673.5016 0.0000 0.0000 34471.1375 -155593.2086 298.9516 -190064.3462 -155501.4856 298.5159 103.5323 139.3449 561514.0454 -1.6173 -1.5125 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1605000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1605000 WRITING COORDINATES TO RESTART FILE AT STEP 1605000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1605000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1606000 -47.6874 3.74585 -44.5297 3.74703 77.7907 147.031 -44.5294 147.032 139.788 GPRESSURE: 1606000 16.3507 -16.7712 101.699 83.13 104.099 159.708 -205.086 120.749 154.5 PRESSAVG: 1606000 -4.14189 24.0946 -12.7831 24.0946 15.6096 4.57522 -12.7831 4.57523 25.1125 GPRESSAVG: 1606000 -4.12711 24.2078 -13.3949 24.189 15.6477 5.0678 -12.4743 4.29429 25.0851 TIMING: 1606000 CPU: 4172.31, 0.00311447/step Wall: 4172.31, 0.00311447/step, 7.26191 hours remaining, 207.082031 MB of memory in use. ENERGY: 1606000 626.0569 1843.3219 1736.2766 103.1117 -212915.0460 18506.1619 0.0000 0.0000 34456.3847 -155643.7323 298.8236 -190100.1170 -155554.6846 298.5642 56.6304 91.6501 559649.2089 12.1934 12.2019 PRESSURE: 1607000 -36.022 -36.4062 -170.361 -36.4065 42.6485 14.7822 -170.361 14.7817 -141.674 GPRESSURE: 1607000 5.12714 -57.3434 -173.207 97.5109 0.40696 95.8602 -210.426 -17.7979 -32.6843 PRESSAVG: 1607000 4.13298 -15.2287 0.949935 -15.2287 -11.0333 -4.65646 0.949973 -4.65645 5.57378 GPRESSAVG: 1607000 4.1415 -15.3363 0.773342 -14.9929 -11.3646 -4.47954 0.55333 -4.52596 6.00573 TIMING: 1607000 CPU: 4174.89, 0.00258033/step Wall: 4174.89, 0.00258033/step, 6.01576 hours remaining, 207.082031 MB of memory in use. ENERGY: 1607000 619.7050 1865.3313 1736.9590 106.4632 -212658.1793 18343.6499 0.0000 0.0000 34572.7022 -155413.3688 299.8324 -189986.0710 -155312.7961 298.8373 -45.0158 -9.0501 560391.5857 -0.4422 -0.4058 PRESSURE: 1608000 -217.103 -4.52652 -272.707 -4.52715 78.9394 -86.0533 -272.706 -86.0513 -234.446 GPRESSURE: 1608000 -86.9094 -114.334 -236.264 11.9194 52.0437 -83.6827 -209.93 -84.2512 -227.122 PRESSAVG: 1608000 -12.0339 -12.3038 -16.5322 -12.3038 6.44301 -18.6265 -16.5321 -18.6264 15.9392 GPRESSAVG: 1608000 -11.7856 -12.3746 -16.1609 -12.3289 6.41752 -18.4281 -16.3407 -19.1146 15.6185 TIMING: 1608000 CPU: 4177.48, 0.00258521/step Wall: 4177.48, 0.00258521/step, 6.02642 hours remaining, 207.082031 MB of memory in use. ENERGY: 1608000 577.4021 1771.5989 1716.3839 98.0414 -212130.9837 18079.2449 0.0000 0.0000 34462.1997 -155426.1127 298.8741 -189888.3125 -155324.0599 299.4977 -124.2030 -87.3292 561724.7278 3.4494 3.4168 LDB: ============= START OF LOAD BALANCING ============== 4181.4 LDB: ============== END OF LOAD BALANCING =============== 4181.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4181.41 LDB: ============= START OF LOAD BALANCING ============== 4181.67 LDB: Largest compute 5830 load 0.024525 is 20.5% of average load 0.119607 LDB: Average compute 0.001338 is 1.1% of average load 0.119607 LDB: TIME 4181.67 LOAD: AVG 0.119607 MAX 0.161474 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.531 MB LDB: TIME 4181.67 LOAD: AVG 0.119607 MAX 0.161474 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.734 MB LDB: TIME 4181.67 LOAD: AVG 0.119607 MAX 0.161474 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.734 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4181.67 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4181.68 PRESSURE: 1609000 -305.692 -171.508 -146.243 -171.507 -105.603 89.9451 -146.243 89.9444 -70.5269 GPRESSURE: 1609000 -282.196 -219.003 -186.082 -174.555 -33.4713 94.6554 -133.184 214.957 -82.2583 PRESSAVG: 1609000 -9.06092 -27.3333 -13.0863 -27.3332 18.1627 -18.8511 -13.0863 -18.8511 -10.1223 GPRESSAVG: 1609000 -9.01282 -27.2768 -13.2446 -27.171 18.1511 -19.4305 -13.436 -18.1451 -10.2172 TIMING: 1609000 CPU: 4180.07, 0.00259334/step Wall: 4180.07, 0.00259334/step, 6.04463 hours remaining, 207.125000 MB of memory in use. ENERGY: 1609000 593.3763 1793.0912 1702.3794 102.8558 -212186.6343 18067.2181 0.0000 0.0000 34406.1202 -155521.5934 298.3877 -189927.7136 -155429.6901 299.0044 -160.6075 -132.6418 562181.2233 -0.3402 -0.3597 PRESSURE: 1610000 131.449 102.35 113.975 102.351 -34.1306 71.4322 113.976 71.4329 142.431 GPRESSURE: 1610000 152.539 82.7647 258.136 56.1667 1.91997 -58.2032 75.9252 187.95 181.025 PRESSAVG: 1610000 32.7215 -38.4886 17.3133 -38.4886 5.74904 11.3463 17.3133 11.3463 -41.0607 GPRESSAVG: 1610000 32.6548 -38.6526 17.7595 -38.8105 5.51831 11.6597 17.5262 11.0479 -40.7831 TIMING: 1610000 CPU: 4182.66, 0.00258567/step Wall: 4182.66, 0.00258567/step, 6.02606 hours remaining, 207.125000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1610000 572.6328 1780.9076 1700.4932 98.7261 -212290.6965 18406.7563 0.0000 0.0000 34201.5845 -155529.5961 296.6139 -189731.1806 -155436.3271 298.5001 79.9165 111.8278 562741.3624 -0.8634 -0.8700 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1610000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1610000 WRITING COORDINATES TO RESTART FILE AT STEP 1610000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1610000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1611000 217.351 184.828 -36.0824 184.829 -167.264 26.8181 -36.0823 26.8182 -292.024 GPRESSURE: 1611000 313.812 169.466 -0.309979 167.473 -183.321 90.126 -26.1777 -10.0555 -266.043 PRESSAVG: 1611000 18.3811 9.35446 -24.5353 9.35444 -25.4789 8.96824 -24.5353 8.96823 17.2824 GPRESSAVG: 1611000 18.407 9.64114 -24.9566 9.00419 -25.6022 8.96348 -24.7819 9.21967 16.9471 TIMING: 1611000 CPU: 4185.26, 0.00260039/step Wall: 4185.26, 0.00260039/step, 6.05963 hours remaining, 207.125000 MB of memory in use. ENERGY: 1611000 600.9140 1762.7784 1737.4015 113.9934 -212166.7224 18022.1047 0.0000 0.0000 34239.5207 -155690.0096 296.9429 -189929.5303 -155595.1342 298.3453 -80.6455 -45.1840 562200.8266 3.3949 3.2506 PRESSURE: 1612000 -581.33 69.4669 118.882 69.4668 37.8629 160.026 118.883 160.026 9.49265 GPRESSURE: 1612000 -530.457 57.9571 108.953 75.5611 99.2564 108.877 127.784 225.214 -8.84327 PRESSAVG: 1612000 14.4064 -6.35445 24.3356 -6.35444 -27.012 -2.30125 24.3357 -2.30125 31.4452 GPRESSAVG: 1612000 14.1785 -6.45334 24.5786 -5.95025 -26.8285 -2.37966 25.239 -2.60568 31.5642 TIMING: 1612000 CPU: 4187.83, 0.00257724/step Wall: 4187.83, 0.00257724/step, 6.00496 hours remaining, 207.125000 MB of memory in use. ENERGY: 1612000 590.7292 1785.5304 1723.4946 102.9116 -211871.4844 17803.4677 0.0000 0.0000 34450.1590 -155415.1918 298.7696 -189865.3508 -155323.7472 298.5003 -177.9916 -146.6812 561807.0347 6.2799 6.3047 LDB: ============= START OF LOAD BALANCING ============== 4191.76 LDB: ============== END OF LOAD BALANCING =============== 4191.76 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4191.77 LDB: ============= START OF LOAD BALANCING ============== 4192.02 LDB: Largest compute 5830 load 0.024387 is 20.4% of average load 0.119613 LDB: Average compute 0.001335 is 1.1% of average load 0.119613 LDB: TIME 4192.03 LOAD: AVG 0.119613 MAX 0.161028 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.047 MB LDB: TIME 4192.03 LOAD: AVG 0.119613 MAX 0.161028 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.047 MB LDB: TIME 4192.03 LOAD: AVG 0.119613 MAX 0.161028 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.047 MB LDB: ============== END OF LOAD BALANCING =============== 4192.03 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4192.03 PRESSURE: 1613000 -369.873 15.3516 48.8615 15.3522 3.91775 45.3538 48.8624 45.3532 -137.14 GPRESSURE: 1613000 -296.098 52.5574 66.1134 13.687 -13.4245 72.6002 86.5903 12.9059 -86.3658 PRESSAVG: 1613000 -30.5299 -2.83478 -19.6429 -2.83477 15.8998 -10.3897 -19.643 -10.3897 19.5233 GPRESSAVG: 1613000 -30.5267 -2.83879 -19.7679 -2.94793 15.6055 -10.0622 -20.0752 -10.5945 20.0158 TIMING: 1613000 CPU: 4190.43, 0.00259596/step Wall: 4190.43, 0.00259596/step, 6.04788 hours remaining, 207.945312 MB of memory in use. ENERGY: 1613000 610.3430 1804.2317 1698.6551 99.9750 -212285.7753 17943.0286 0.0000 0.0000 34666.2722 -155463.2697 300.6439 -190129.5419 -155375.6829 299.3832 -167.6985 -131.9626 561510.5308 1.6311 1.6982 PRESSURE: 1614000 -88.1894 -5.16767 16.5621 -5.16812 -49.2301 -154.561 16.5618 -154.56 155.924 GPRESSURE: 1614000 -101.469 35.9277 73.9413 -103.361 30.6032 -137.385 -87.7955 -87.6925 187.022 PRESSAVG: 1614000 -28.2041 -11.3134 -7.82347 -11.3134 8.43809 0.927768 -7.82345 0.927751 20.8593 GPRESSAVG: 1614000 -28.236 -11.0353 -7.5849 -11.6469 8.6715 0.75815 -7.76172 1.1282 20.8546 TIMING: 1614000 CPU: 4193.01, 0.00257857/step Wall: 4193.01, 0.00257857/step, 6.00663 hours remaining, 208.148438 MB of memory in use. ENERGY: 1614000 610.0870 1845.2975 1737.3443 98.3311 -212417.3547 18272.7695 0.0000 0.0000 34458.7867 -155394.7385 298.8445 -189853.5253 -155301.8202 299.4652 6.1681 38.7189 560435.4011 0.3644 0.4300 PRESSURE: 1615000 -14.4511 230.817 32.885 230.818 -90.3639 128.29 32.8855 128.29 127.649 GPRESSURE: 1615000 29.0061 350.838 -40.1894 111.364 -26.8604 80.2083 96.5457 128.725 133.486 PRESSAVG: 1615000 -24.3901 27.5447 -6.35773 27.5447 1.66835 -24.43 -6.35773 -24.4299 30.7066 GPRESSAVG: 1615000 -24.3854 27.3826 -6.60663 28.0876 1.25387 -24.8416 -5.91018 -23.9067 30.9258 TIMING: 1615000 CPU: 4195.59, 0.00257694/step Wall: 4195.59, 0.00257694/step, 6.00212 hours remaining, 208.234375 MB of memory in use. ENERGY: 1615000 617.4221 1822.7449 1740.5661 110.8001 -212399.3824 18246.1878 0.0000 0.0000 34498.8343 -155362.8270 299.1918 -189861.6613 -155278.2746 298.7534 7.6112 45.2104 560841.1586 2.6616 2.5981 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1615000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1615000 WRITING COORDINATES TO RESTART FILE AT STEP 1615000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1615000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1616000 -58.6303 21.8745 137.131 21.8739 87.4438 -202.452 137.132 -202.453 179.546 GPRESSURE: 1616000 -26.3664 -8.32183 199.007 -60.3181 83.8859 -265.166 80.8395 -141.143 247.775 PRESSAVG: 1616000 -4.41975 19.7131 11.5959 19.7131 -23.5067 -6.09198 11.5959 -6.09198 25.0683 GPRESSAVG: 1616000 -4.35504 19.4427 11.6222 19.5599 -23.481 -5.85788 11.3449 -6.52769 25.1381 TIMING: 1616000 CPU: 4198.25, 0.00266213/step Wall: 4198.25, 0.00266213/step, 6.1998 hours remaining, 208.234375 MB of memory in use. ENERGY: 1616000 611.6637 1791.4517 1757.5811 112.4374 -212607.6021 18490.9965 0.0000 0.0000 34504.4722 -155338.9996 299.2407 -189843.4719 -155250.9319 299.4399 69.4532 101.7650 562458.6842 -0.9527 -0.8993 LDB: ============= START OF LOAD BALANCING ============== 4202.18 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 4202.18 LDB: =============== DONE WITH MIGRATION ================ 4202.18 LDB: ============= START OF LOAD BALANCING ============== 4202.44 LDB: Largest compute 5830 load 0.023873 is 19.9% of average load 0.119751 LDB: Average compute 0.001340 is 1.1% of average load 0.119751 LDB: TIME 4202.44 LOAD: AVG 0.119751 MAX 0.162141 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207 MB LDB: TIME 4202.44 LOAD: AVG 0.119751 MAX 0.162141 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.02 MB LDB: TIME 4202.44 LOAD: AVG 0.119751 MAX 0.162141 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.02 MB LDB: ============== END OF LOAD BALANCING =============== 4202.44 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4202.45 PRESSURE: 1617000 -98.7177 59.941 -142.456 59.9412 -110.365 43.6363 -142.456 43.6368 -197.167 GPRESSURE: 1617000 -117.374 -81.5498 -148.905 121.189 -103.126 7.31267 -83.2333 42.4445 -89.8179 PRESSAVG: 1617000 9.68215 19.9982 -11.5763 19.9982 -5.4683 -18.5644 -11.5763 -18.5644 -4.79151 GPRESSAVG: 1617000 9.89447 19.7396 -11.4355 20.2514 -5.32942 -18.6571 -11.4478 -18.8535 -5.10704 TIMING: 1617000 CPU: 4200.85, 0.00259953/step Wall: 4200.85, 0.00259953/step, 6.0533 hours remaining, 208.292969 MB of memory in use. ENERGY: 1617000 637.4828 1811.1648 1713.9821 94.5411 -212551.7945 18265.8076 0.0000 0.0000 34430.8955 -155597.9207 298.6026 -190028.8162 -155494.9461 299.0643 -135.4168 -103.4396 560622.6163 -0.1926 -0.1807 PRESSURE: 1618000 -313.519 39.1532 82.8705 39.1544 -168.794 -152.646 82.8696 -152.646 -23.9811 GPRESSURE: 1618000 -243.699 14.8066 26.5336 99.1052 -162.221 -138.249 63.8849 -110.025 -9.82148 PRESSAVG: 1618000 31.4357 -10.4183 10.3341 -10.4183 -23.3886 5.16621 10.334 5.16618 -7.64989 GPRESSAVG: 1618000 31.2556 -10.2856 9.96275 -10.7676 -23.4079 5.37766 10.2827 5.29499 -7.57613 TIMING: 1618000 CPU: 4203.44, 0.00258865/step Wall: 4203.44, 0.00258865/step, 6.02725 hours remaining, 208.566406 MB of memory in use. ENERGY: 1618000 607.0899 1859.7124 1726.6792 106.4175 -212301.8443 18027.6323 0.0000 0.0000 34330.3339 -155643.9791 297.7305 -189974.3130 -155546.5233 299.1061 -168.7646 -138.5803 563449.3745 0.1324 0.0905 PRESSURE: 1619000 103.567 39.2025 95.5607 39.2021 84.9998 82.8741 95.5606 82.8737 -32.0074 GPRESSURE: 1619000 100.581 -72.3012 66.1416 254.748 128.229 94.9582 120.309 73.7298 24.7678 PRESSAVG: 1619000 35.24 -14.1433 -15.3315 -14.1433 -45.3606 19.0507 -15.3315 19.0507 12.2908 GPRESSAVG: 1619000 35.1294 -13.8426 -14.9353 -13.7503 -45.2729 18.61 -15.8709 19.3673 12.3846 TIMING: 1619000 CPU: 4206.03, 0.00259005/step Wall: 4206.03, 0.00259005/step, 6.02978 hours remaining, 208.566406 MB of memory in use. ENERGY: 1619000 576.7053 1761.2642 1730.5913 97.0458 -212309.0398 18176.8180 0.0000 0.0000 34352.9849 -155613.6303 297.9269 -189966.6152 -155523.7177 298.6738 52.1866 84.5259 560107.2545 0.7234 0.7470 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1620000 WRITING COORDINATES TO RESTART FILE AT STEP 1620000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1620000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1620000 -156.101 66.2716 82.6717 66.2725 -248.593 -107.552 82.6715 -107.551 -104.406 GPRESSURE: 1620000 -160.484 44.2049 30.9107 123.765 -177.793 -93.1551 171.922 -140.671 -79.3591 PRESSAVG: 1620000 0.251605 -23.178 25.9123 -23.178 12.5944 -26.3038 25.9124 -26.3038 -16.0278 GPRESSAVG: 1620000 0.760865 -23.0379 25.6288 -23.1388 12.3068 -25.8768 26.4318 -26.8175 -16.1675 TIMING: 1620000 CPU: 4208.66, 0.0026377/step Wall: 4208.66, 0.0026377/step, 6.13999 hours remaining, 208.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1620000 633.4170 1800.3901 1747.5558 99.5477 -212284.5939 18089.0255 0.0000 0.0000 34464.4186 -155450.2392 298.8933 -189914.6578 -155351.0367 298.5718 -169.7000 -139.2119 562254.6576 -1.0606 -1.0333 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1620000 LDB: ============= START OF LOAD BALANCING ============== 4212.6 LDB: ============== END OF LOAD BALANCING =============== 4212.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4212.6 LDB: ============= START OF LOAD BALANCING ============== 4212.86 LDB: Largest compute 5830 load 0.024835 is 20.8% of average load 0.119594 LDB: Average compute 0.001334 is 1.1% of average load 0.119594 LDB: TIME 4212.86 LOAD: AVG 0.119594 MAX 0.163265 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.93 MB LDB: TIME 4212.86 LOAD: AVG 0.119594 MAX 0.163265 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.93 MB LDB: TIME 4212.86 LOAD: AVG 0.119594 MAX 0.163265 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.93 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4212.86 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4212.87 PRESSURE: 1621000 77.7151 -109.644 -123.277 -109.644 -143.109 -136.454 -123.276 -136.453 14.7128 GPRESSURE: 1621000 78.3413 -137.939 -83.2379 6.20304 -106.545 -152.586 -140.52 -76.3216 53.1683 PRESSAVG: 1621000 9.13462 7.05512 -25.4944 7.05515 3.60484 -0.48594 -25.4944 -0.485944 -11.6438 GPRESSAVG: 1621000 8.84677 6.66169 -25.2745 7.34612 3.53801 -0.484686 -25.3628 -0.401254 -11.6241 TIMING: 1621000 CPU: 4211.27, 0.00261022/step Wall: 4211.27, 0.00261022/step, 6.07529 hours remaining, 207.917969 MB of memory in use. ENERGY: 1621000 635.2281 1798.2129 1736.1266 110.6204 -212451.1484 18228.9583 0.0000 0.0000 34624.9516 -155317.0505 300.2855 -189942.0021 -155220.3982 299.1098 -16.8936 8.3216 561867.7591 0.3652 0.2536 PRESSURE: 1622000 -90.9909 -34.4604 -129.996 -34.4599 -129.581 97.5655 -129.997 97.5682 10.584 GPRESSURE: 1622000 -66.0542 26.2509 -118.358 52.5068 -19.5584 -35.292 -206.73 126.477 -18.1012 PRESSAVG: 1622000 -16.1984 -8.54581 -11.7999 -8.54579 13.0886 -3.08531 -11.8 -3.08527 -11.0647 GPRESSAVG: 1622000 -16.3051 -8.07555 -11.5503 -8.60829 13.1134 -3.04486 -12.0949 -3.19384 -11.2188 TIMING: 1622000 CPU: 4213.86, 0.00258906/step Wall: 4213.86, 0.00258906/step, 6.02532 hours remaining, 207.917969 MB of memory in use. ENERGY: 1622000 612.4459 1788.4295 1740.3962 103.1102 -212215.6651 18258.0825 0.0000 0.0000 34185.1505 -155528.0502 296.4714 -189713.2007 -155445.1313 299.2854 -69.9959 -34.5712 562640.5156 -4.7248 -4.8035 PRESSURE: 1623000 -103.058 -87.1822 -27.1834 -87.1822 -90.4409 -64.6989 -27.1831 -64.6985 -8.19567 GPRESSURE: 1623000 -57.9543 -35.1094 -71.2793 -96.8806 -83.1659 25.7103 48.6357 -85.2664 47.5428 PRESSAVG: 1623000 -14.3223 -1.98747 -48.5054 -1.98745 -2.18084 5.44759 -48.5054 5.44758 16.5224 GPRESSAVG: 1623000 -14.2442 -2.38486 -48.8114 -2.12901 -2.40184 5.86168 -48.2049 5.14164 16.5584 TIMING: 1623000 CPU: 4216.44, 0.00257694/step Wall: 4216.44, 0.00257694/step, 5.99639 hours remaining, 207.917969 MB of memory in use. ENERGY: 1623000 627.7743 1803.3279 1732.8851 101.8782 -212362.5649 18226.6920 0.0000 0.0000 34567.4316 -155302.5758 299.7867 -189870.0073 -155206.9217 298.9512 -67.2316 -31.1924 561402.0239 0.0064 -0.0292 PRESSURE: 1624000 1.72437 -52.9971 61.9806 -52.9967 -244.483 -97.6564 61.9804 -97.6584 -271.009 GPRESSURE: 1624000 76.2082 -56.7544 25.7415 -40.009 -245.697 -82.7665 55.9828 -52.9723 -231.879 PRESSAVG: 1624000 6.07737 -24.5876 11.8242 -24.5876 13.6768 -29.541 11.8242 -29.541 -13.4555 GPRESSAVG: 1624000 6.11891 -24.1189 12.5738 -24.7363 13.6082 -29.8211 11.5582 -29.4221 -13.5353 TIMING: 1624000 CPU: 4219.02, 0.00257799/step Wall: 4219.02, 0.00257799/step, 5.99813 hours remaining, 207.917969 MB of memory in use. ENERGY: 1624000 636.1167 1803.7200 1748.1877 97.6491 -212359.0764 18147.2058 0.0000 0.0000 34465.1711 -155461.0261 298.8998 -189926.1972 -155368.4364 299.4707 -171.2561 -133.7892 562944.0644 2.0996 2.0639 LDB: ============= START OF LOAD BALANCING ============== 4222.94 LDB: ============== END OF LOAD BALANCING =============== 4222.94 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4222.95 LDB: ============= START OF LOAD BALANCING ============== 4223.21 LDB: Largest compute 5830 load 0.024040 is 20.1% of average load 0.119607 LDB: Average compute 0.001333 is 1.1% of average load 0.119607 LDB: TIME 4223.21 LOAD: AVG 0.119607 MAX 0.161419 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.27 MB LDB: TIME 4223.21 LOAD: AVG 0.119607 MAX 0.161419 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.473 MB LDB: TIME 4223.21 LOAD: AVG 0.119607 MAX 0.161419 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.473 MB LDB: ============== END OF LOAD BALANCING =============== 4223.21 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4223.22 PRESSURE: 1625000 22.1924 -109.972 -132.901 -109.971 87.8133 8.14359 -132.901 8.14174 -208.816 GPRESSURE: 1625000 45.3829 -103.227 -79.8564 -137.271 113.769 -135.161 -168.266 -17.6854 -149.541 PRESSAVG: 1625000 -15.6385 1.29098 6.55345 1.291 51.0406 -26.9975 6.55345 -26.9975 -30.68 GPRESSAVG: 1625000 -15.6763 0.824729 6.41614 1.44528 51.0489 -27.0649 6.07161 -26.4517 -30.4611 TIMING: 1625000 CPU: 4221.61, 0.00259707/step Wall: 4221.61, 0.00259707/step, 6.04178 hours remaining, 207.644531 MB of memory in use. ENERGY: 1625000 585.2610 1809.6363 1725.7407 112.0864 -212391.7463 18343.3814 0.0000 0.0000 34379.8096 -155435.8308 298.1595 -189815.6404 -155337.0916 298.9858 -32.9367 3.2037 563091.3822 1.5740 1.6372 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1625000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1625000 WRITING COORDINATES TO RESTART FILE AT STEP 1625000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1625000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1626000 135.951 -117.152 -135.037 -117.152 -137.845 -178.508 -135.038 -178.509 68.5268 GPRESSURE: 1626000 134.951 -54.7694 -127.325 -101.253 -122.76 -138.556 -169.946 -219.455 149.639 PRESSAVG: 1626000 -8.14932 -21.2816 8.60479 -21.2816 21.0782 -37.3581 8.6048 -37.3581 10.691 GPRESSAVG: 1626000 -8.02763 -21.1737 8.41918 -21.1808 21.4918 -37.266 9.03707 -37.7245 10.4159 TIMING: 1626000 CPU: 4224.22, 0.00260732/step Wall: 4224.22, 0.00260732/step, 6.06491 hours remaining, 207.644531 MB of memory in use. ENERGY: 1626000 576.5792 1812.0745 1720.2568 88.7890 -212255.0379 18096.5370 0.0000 0.0000 34278.0656 -155682.7359 297.2772 -189960.8014 -155584.2496 298.9658 22.2109 53.9433 561353.9727 7.8733 7.9600 PRESSURE: 1627000 -36.7903 70.0151 -38.2963 70.0154 55.5587 -42.8802 -38.2967 -42.8804 71.9131 GPRESSURE: 1627000 21.8909 131.374 42.5433 21.7748 33.6555 -28.708 -99.8802 -44.3858 137.688 PRESSAVG: 1627000 18.2729 -4.54947 -10.6307 -4.54945 -31.5756 0.557205 -10.6307 0.557197 10.9215 GPRESSAVG: 1627000 18.1943 -4.41632 -10.6239 -4.76069 -31.5259 0.395142 -11.0458 1.34998 11.3262 TIMING: 1627000 CPU: 4226.8, 0.00257884/step Wall: 4226.8, 0.00257884/step, 5.99795 hours remaining, 207.644531 MB of memory in use. ENERGY: 1627000 600.9047 1790.4082 1733.6748 94.7590 -212784.7960 18399.8558 0.0000 0.0000 34416.8795 -155748.3139 298.4810 -190165.1934 -155650.3398 298.5583 30.2272 64.4113 561254.7434 -0.7937 -0.6685 PRESSURE: 1628000 -74.4596 -133.474 -91.8337 -133.474 -172.075 -63.0492 -91.8336 -63.0494 -210.677 GPRESSURE: 1628000 -80.4155 -91.6366 -94.131 -139.152 -139.528 -47.284 -208.748 -140.747 -135.765 PRESSAVG: 1628000 -8.34692 -0.0820506 8.78679 -0.0820039 3.26241 5.96711 8.78683 5.9671 -8.26184 GPRESSAVG: 1628000 -8.20458 0.179847 8.97604 -0.364851 3.50137 6.09171 8.74843 5.24219 -8.66011 TIMING: 1628000 CPU: 4229.39, 0.00258994/step Wall: 4229.39, 0.00258994/step, 6.02304 hours remaining, 207.714844 MB of memory in use. ENERGY: 1628000 626.5515 1761.4355 1708.2680 105.9793 -212206.9936 18103.1710 0.0000 0.0000 34546.1112 -155355.4770 299.6018 -189901.5882 -155256.5634 298.6976 -152.4040 -118.5696 562942.6197 -4.4488 -4.4544 LDB: ============= START OF LOAD BALANCING ============== 4233.32 LDB: ============== END OF LOAD BALANCING =============== 4233.32 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4233.32 LDB: ============= START OF LOAD BALANCING ============== 4233.58 LDB: Largest compute 5830 load 0.026559 is 22.2% of average load 0.119607 LDB: Average compute 0.001344 is 1.1% of average load 0.119607 LDB: TIME 4233.59 LOAD: AVG 0.119607 MAX 0.162291 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.598 MB LDB: TIME 4233.59 LOAD: AVG 0.119607 MAX 0.162291 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.617 MB LDB: TIME 4233.59 LOAD: AVG 0.119607 MAX 0.162291 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.617 MB LDB: ============== END OF LOAD BALANCING =============== 4233.59 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4233.59 PRESSURE: 1629000 56.08 135.64 83.7483 135.64 80.6511 41.7158 83.7479 41.7171 -1.52661 GPRESSURE: 1629000 115.383 95.7775 184.015 78.5096 131.08 101.273 -8.79214 -45.5068 -9.10021 PRESSAVG: 1629000 -10.9618 16.5576 15.8202 16.5576 6.28663 18.4105 15.8202 18.4105 2.71667 GPRESSAVG: 1629000 -10.9594 16.2979 15.609 16.6157 6.02328 18.8082 16.6159 18.2038 2.99572 TIMING: 1629000 CPU: 4231.99, 0.00259461/step Wall: 4231.99, 0.00259461/step, 6.0332 hours remaining, 207.773438 MB of memory in use. ENERGY: 1629000 579.6279 1800.0682 1774.7946 111.7244 -212240.5441 18229.1559 0.0000 0.0000 34495.1358 -155250.0372 299.1597 -189745.1731 -155156.7675 298.5180 45.0682 79.1211 561461.3660 -0.6528 -0.6468 PRESSURE: 1630000 105.542 92.3156 -4.32414 92.3156 -48.8889 -124.032 -4.32434 -124.033 104.682 GPRESSURE: 1630000 184.926 36.5486 -19.5909 128.837 -22.8495 -164.476 -65.6437 -55.8724 86.5137 PRESSAVG: 1630000 -0.414384 5.34218 -0.748698 5.34219 0.273483 5.23158 -0.748665 5.23162 1.45995 GPRESSAVG: 1630000 -0.477975 5.51019 -0.203843 5.53219 0.411873 5.27206 -1.34145 5.89592 1.64275 TIMING: 1630000 CPU: 4234.57, 0.00258477/step Wall: 4234.57, 0.00258477/step, 6.0096 hours remaining, 207.992188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1630000 592.7126 1822.4931 1722.1597 95.3331 -212743.8763 18321.3661 0.0000 0.0000 34522.8491 -155666.9626 299.4001 -190189.8117 -155570.1771 299.5366 53.7785 82.8634 560246.1361 0.4397 0.5255 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1630000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1630000 WRITING COORDINATES TO RESTART FILE AT STEP 1630000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1630000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1631000 -25.0259 33.2988 -41.3824 33.2974 -329.479 -2.41121 -41.3823 -2.41068 -143.817 GPRESSURE: 1631000 20.8272 2.25923 -2.50782 8.38567 -301.585 -22.6285 -75.0397 10.5543 -117.136 PRESSAVG: 1631000 8.01688 14.9081 15.0373 14.9082 -25.9841 4.19518 15.0373 4.19513 38.1607 GPRESSAVG: 1631000 8.17545 14.4884 15.0359 14.7091 -25.9029 4.11388 15.3352 4.31701 37.9729 TIMING: 1631000 CPU: 4237.29, 0.00271929/step Wall: 4237.29, 0.00271929/step, 6.3216 hours remaining, 208.117188 MB of memory in use. ENERGY: 1631000 622.4643 1767.4709 1727.7235 107.0135 -212155.0324 18015.6034 0.0000 0.0000 34093.3518 -155821.4050 295.6752 -189914.7568 -155733.0269 298.2829 -166.1073 -132.6313 561150.4669 6.7311 6.7485 PRESSURE: 1632000 279.057 -16.3229 -81.479 -16.3236 81.3689 -88.8447 -81.4801 -88.8432 10.1926 GPRESSURE: 1632000 231.169 -32.6716 -105.82 -4.45945 144.964 -125.816 -75.6459 -56.5238 88.2942 PRESSAVG: 1632000 1.82581 -5.08081 17.6058 -5.08081 -2.26874 16.9265 17.6058 16.9264 12.2757 GPRESSAVG: 1632000 1.32388 -5.02214 17.5779 -5.03713 -2.01187 16.8179 17.639 16.7335 12.4291 TIMING: 1632000 CPU: 4239.87, 0.00257761/step Wall: 4239.87, 0.00257761/step, 5.99152 hours remaining, 208.117188 MB of memory in use. ENERGY: 1632000 565.2691 1767.5794 1712.7909 112.0743 -212516.0932 18416.3879 0.0000 0.0000 34503.0884 -155438.9031 299.2287 -189941.9915 -155340.1976 297.8771 123.5396 154.8089 559769.0051 3.9442 3.9137 LDB: ============= START OF LOAD BALANCING ============== 4243.79 LDB: ============== END OF LOAD BALANCING =============== 4243.79 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4243.79 LDB: ============= START OF LOAD BALANCING ============== 4244.05 LDB: Largest compute 5830 load 0.024075 is 20.1% of average load 0.119739 LDB: Average compute 0.001338 is 1.1% of average load 0.119739 LDB: TIME 4244.05 LOAD: AVG 0.119739 MAX 0.160265 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.5 MB LDB: TIME 4244.05 LOAD: AVG 0.119739 MAX 0.160265 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.5 MB LDB: TIME 4244.05 LOAD: AVG 0.119739 MAX 0.160265 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.5 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4244.06 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4244.06 PRESSURE: 1633000 -19.0623 157.839 52.1444 157.839 21.8727 48.621 52.1446 48.6204 -144.593 GPRESSURE: 1633000 22.4911 135.603 151.15 163.274 25.0811 20.3074 59.5636 19.3415 -88.3593 PRESSAVG: 1633000 -0.608029 -37.5431 8.37519 -37.5431 14.4853 -12.7302 8.37519 -12.7303 -5.16358 GPRESSAVG: 1633000 -0.399156 -37.1899 8.22284 -37.9603 14.5051 -12.6597 8.20862 -12.4532 -5.38649 TIMING: 1633000 CPU: 4242.45, 0.00258797/step Wall: 4242.45, 0.00258797/step, 6.01487 hours remaining, 207.691406 MB of memory in use. ENERGY: 1633000 625.1471 1718.3045 1730.4158 104.4363 -212179.6437 18187.6049 0.0000 0.0000 34369.0757 -155444.6593 298.0664 -189813.7351 -155355.0191 298.9842 -47.2608 -13.5957 562208.7266 2.9046 2.9065 PRESSURE: 1634000 -188.132 -89.3535 -87.6382 -89.3554 38.0096 15.1842 -87.6388 15.1846 -257.031 GPRESSURE: 1634000 -143.079 -85.8396 -100.513 -75.0702 40.9725 11.4325 -61.9713 -5.91656 -203.832 PRESSAVG: 1634000 -7.58674 11.9201 16.0873 11.9201 26.7397 13.2516 16.0873 13.2516 0.286976 GPRESSAVG: 1634000 -7.34868 11.9758 16.0963 12.3413 26.5244 13.314 16.2938 13.0372 0.45788 TIMING: 1634000 CPU: 4245.03, 0.0025753/step Wall: 4245.03, 0.0025753/step, 5.98472 hours remaining, 208.140625 MB of memory in use. ENERGY: 1634000 605.8844 1797.7321 1729.8878 98.1788 -212517.8733 18206.4843 0.0000 0.0000 34299.3543 -155780.3515 297.4618 -190079.7058 -155680.8240 298.5230 -135.7177 -101.9795 560953.6862 6.4800 6.5445 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1635000 WRITING COORDINATES TO RESTART FILE AT STEP 1635000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1635000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1635000 -103.483 -69.8468 -211.534 -69.8464 -123.06 136.559 -211.533 136.56 116.625 GPRESSURE: 1635000 4.84502 27.0382 -279.06 -54.8931 -152.839 85.2666 -109.179 181.479 139.819 PRESSAVG: 1635000 -10.1216 9.1157 0.156478 9.11567 6.26951 -15.932 0.156482 -15.932 15.8899 GPRESSAVG: 1635000 -10.2422 8.87156 0.361541 9.06924 6.17015 -16.1506 0.151433 -15.7128 16.2128 TIMING: 1635000 CPU: 4247.79, 0.00275565/step Wall: 4247.79, 0.00275565/step, 6.40306 hours remaining, 208.140625 MB of memory in use. ENERGY: 1635000 558.2260 1795.3088 1730.6905 112.9071 -211807.5823 18024.0371 0.0000 0.0000 34305.4367 -155280.9761 297.5145 -189586.4128 -155192.0315 298.9224 -36.6395 -2.7249 561199.3465 4.0126 4.0469 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1635000 PRESSURE: 1636000 36.8495 -95.4889 -0.856162 -95.4886 66.2192 -43.6708 -0.857169 -43.6714 11.7032 GPRESSURE: 1636000 46.757 -110.786 -11.9943 -131.788 108.931 6.07145 -20.0944 -53.3433 47.1205 PRESSAVG: 1636000 20.6552 3.68019 -12.564 3.6802 -35.4563 -15.3143 -12.564 -15.3143 10.6042 GPRESSAVG: 1636000 20.5258 3.71107 -12.4745 3.52958 -35.386 -15.7793 -12.3999 -15.2675 10.3437 TIMING: 1636000 CPU: 4250.37, 0.00258119/step Wall: 4250.37, 0.00258119/step, 5.99696 hours remaining, 208.140625 MB of memory in use. ENERGY: 1636000 585.2701 1767.0533 1728.7767 91.7576 -212339.4294 18299.5276 0.0000 0.0000 34596.1670 -155270.8771 300.0359 -189867.0441 -155181.7138 300.3146 38.2573 67.6027 560824.2340 -1.3989 -1.5055 LDB: ============= START OF LOAD BALANCING ============== 4254.29 LDB: ============== END OF LOAD BALANCING =============== 4254.29 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4254.29 LDB: ============= START OF LOAD BALANCING ============== 4254.55 LDB: Largest compute 5830 load 0.023067 is 19.3% of average load 0.119669 LDB: Average compute 0.001335 is 1.1% of average load 0.119669 LDB: TIME 4254.56 LOAD: AVG 0.119669 MAX 0.160821 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.527 MB LDB: TIME 4254.56 LOAD: AVG 0.119669 MAX 0.160821 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.527 MB LDB: TIME 4254.56 LOAD: AVG 0.119669 MAX 0.160821 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.527 MB LDB: ============== END OF LOAD BALANCING =============== 4254.56 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4254.56 PRESSURE: 1637000 -195.871 59.6385 -115.01 59.6381 -19.6294 144.371 -115.009 144.371 45.7854 GPRESSURE: 1637000 -144.918 29.8727 -71.436 31.0833 76.339 172.819 -267.857 79.5684 12.001 PRESSAVG: 1637000 9.33081 14.9192 -6.93761 14.9192 -6.62448 7.73601 -6.93764 7.73598 -11.6281 GPRESSAVG: 1637000 9.48517 15.1098 -6.87635 14.5737 -6.6216 8.55753 -6.90625 7.54862 -11.4504 TIMING: 1637000 CPU: 4252.96, 0.00259313/step Wall: 4252.96, 0.00259313/step, 6.02397 hours remaining, 207.132812 MB of memory in use. ENERGY: 1637000 603.8734 1757.6604 1736.3022 103.7367 -212707.1733 18460.6390 0.0000 0.0000 34625.5829 -155419.3785 300.2910 -190044.9614 -155326.4906 299.3500 -56.5717 -18.8594 562795.1957 -2.9739 -2.8623 PRESSURE: 1638000 16.0581 -78.4302 198.506 -78.4306 -102.807 -5.81613 198.505 -5.81471 -175.519 GPRESSURE: 1638000 3.56541 13.6772 28.1514 -111.329 -76.9985 2.46557 249.364 -5.72312 -95.0997 PRESSAVG: 1638000 0.471525 -34.22 -37.7976 -34.22 37.7305 4.28152 -37.7976 4.28144 -38.5923 GPRESSAVG: 1638000 0.37077 -34.4965 -38.1303 -33.7278 37.8859 3.58179 -37.8018 4.52309 -38.6542 TIMING: 1638000 CPU: 4255.55, 0.00258547/step Wall: 4255.55, 0.00258547/step, 6.00548 hours remaining, 207.132812 MB of memory in use. ENERGY: 1638000 597.3927 1794.1323 1745.9182 99.4085 -212491.0591 18196.1937 0.0000 0.0000 34360.1902 -155697.8235 297.9894 -190058.0137 -155607.5807 298.5866 -87.4225 -56.1776 562944.9820 -0.1301 -0.1325 PRESSURE: 1639000 -139.613 74.4316 19.5459 74.431 207.931 -23.4864 19.5457 -23.4867 68.3664 GPRESSURE: 1639000 -29.4073 43.8741 -49.2303 93.7033 203.91 -12.6006 109.767 -19.7659 61.6245 PRESSAVG: 1639000 -17.3923 6.25395 2.28837 6.25393 13.7193 -39.4422 2.28838 -39.4422 15.5068 GPRESSAVG: 1639000 -17.2822 6.54222 2.65178 5.73694 13.8413 -39.3279 2.66106 -39.6886 15.5149 TIMING: 1639000 CPU: 4258.13, 0.00258023/step Wall: 4258.13, 0.00258023/step, 5.99259 hours remaining, 207.132812 MB of memory in use. ENERGY: 1639000 599.8599 1789.1598 1734.7559 102.4229 -212654.2314 18230.9327 0.0000 0.0000 34705.2991 -155491.8011 300.9824 -190197.1002 -155405.4640 298.3703 45.5615 78.7091 561155.8617 3.9446 4.0247 PRESSURE: 1640000 -225.482 26.2195 -136.915 26.2199 -86.6596 72.0467 -136.916 72.0482 28.1154 GPRESSURE: 1640000 -161.874 33.2662 -218.476 -61.7505 -112.666 49.3855 -145.313 53.3166 91.052 PRESSAVG: 1640000 9.12665 15.1554 -6.64188 15.1554 7.66039 8.57778 -6.64184 8.57775 8.07592 GPRESSAVG: 1640000 9.32751 15.0698 -6.78445 15.2734 7.56878 8.69028 -6.86634 8.6616 7.88767 TIMING: 1640000 CPU: 4260.71, 0.00258792/step Wall: 4260.71, 0.00258792/step, 6.00973 hours remaining, 207.132812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1640000 651.8643 1760.4651 1731.2240 96.3726 -212544.8200 18338.4960 0.0000 0.0000 34234.9328 -155731.4652 296.9031 -189966.3980 -155631.4116 298.4085 -94.6755 -61.1626 562567.6283 8.2877 8.2613 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1640000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1640000 WRITING COORDINATES TO RESTART FILE AT STEP 1640000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1640000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 4264.66 LDB: ============== END OF LOAD BALANCING =============== 4264.66 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4264.67 LDB: ============= START OF LOAD BALANCING ============== 4264.92 LDB: Largest compute 5830 load 0.023676 is 19.8% of average load 0.119653 LDB: Average compute 0.001335 is 1.1% of average load 0.119653 LDB: TIME 4264.93 LOAD: AVG 0.119653 MAX 0.161702 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.961 MB LDB: TIME 4264.93 LOAD: AVG 0.119653 MAX 0.161702 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.965 MB LDB: TIME 4264.93 LOAD: AVG 0.119653 MAX 0.161702 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.965 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4264.93 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4264.93 PRESSURE: 1641000 384.062 -44.4629 -19.8427 -44.4651 -113.174 149.223 -19.8439 149.223 -84.3398 GPRESSURE: 1641000 354.227 -28.0463 -22.973 -80.5008 -33.0215 149.878 -3.24476 137.283 -44.2438 PRESSAVG: 1641000 17.1931 -15.4601 6.03365 -15.4602 0.13481 2.92482 6.03368 2.92482 -20.3951 GPRESSAVG: 1641000 17.1603 -15.4475 6.40268 -15.3557 0.320844 2.59244 5.99757 2.40468 -20.5188 TIMING: 1641000 CPU: 4263.33, 0.00261957/step Wall: 4263.33, 0.00261957/step, 6.0825 hours remaining, 207.769531 MB of memory in use. ENERGY: 1641000 607.2408 1774.8823 1739.7060 104.2593 -212799.9955 18460.4981 0.0000 0.0000 34308.1229 -155805.2861 297.5378 -190113.4089 -155712.8103 298.0899 62.1829 92.3206 561893.5973 -1.0224 -1.0125 PRESSURE: 1642000 -117.932 7.60547 16.8161 7.60423 32.8098 47.6385 16.8151 47.6395 -176.056 GPRESSURE: 1642000 -114.724 12.3984 48.9299 40.6076 87.3129 -36.4356 35.3007 -1.34758 -131.831 PRESSAVG: 1642000 -5.55782 -19.2124 -1.05352 -19.2124 -6.00684 33.72 -1.05354 33.72 6.10011 GPRESSAVG: 1642000 -5.46054 -18.8355 -1.34291 -19.2333 -6.04324 33.8643 -1.12937 34.1998 5.86367 TIMING: 1642000 CPU: 4265.91, 0.00257581/step Wall: 4265.91, 0.00257581/step, 5.98018 hours remaining, 207.839844 MB of memory in use. ENERGY: 1642000 595.2743 1804.7742 1729.2178 95.4422 -212400.7928 18194.6676 0.0000 0.0000 34421.8387 -155559.5780 298.5240 -189981.4166 -155462.5065 297.9638 -87.0594 -53.0808 561445.3300 -1.8215 -1.8800 PRESSURE: 1643000 56.5417 18.8947 39.0998 18.8936 -173.979 11.814 39.0991 11.8138 -31.8698 GPRESSURE: 1643000 65.2763 16.2995 29.0187 79.5557 -167.159 4.18325 69.6512 -29.9587 40.3898 PRESSAVG: 1643000 8.12911 -0.526544 13.0958 -0.526563 9.70757 24.7934 13.0958 24.7933 -31.0279 GPRESSAVG: 1643000 7.87087 -0.596826 13.0785 -0.226598 9.8268 24.8464 13.3779 24.4707 -30.8535 TIMING: 1643000 CPU: 4268.49, 0.0025793/step Wall: 4268.49, 0.0025793/step, 5.98756 hours remaining, 207.839844 MB of memory in use. ENERGY: 1643000 581.8299 1758.3181 1701.4602 102.7152 -212324.1442 18183.2072 0.0000 0.0000 34289.0001 -155707.6136 297.3720 -189996.6136 -155613.5641 297.9658 -49.7692 -20.4976 559946.6191 -4.3971 -4.3853 PRESSURE: 1644000 -171.147 -7.70573 -54.3335 -7.705 65.0982 -64.0288 -54.3327 -64.0294 -164.115 GPRESSURE: 1644000 -121.305 38.2144 -25.9396 -78.7959 100.127 -152.889 -83.7554 -82.5557 -136.439 PRESSAVG: 1644000 -17.8619 -7.78933 14.1003 -7.78933 -6.13458 5.64144 14.1003 5.64146 7.10897 GPRESSAVG: 1644000 -17.7334 -7.28644 14.4258 -7.88572 -6.2948 5.94817 13.5658 6.21074 7.26809 TIMING: 1644000 CPU: 4271.07, 0.00257669/step Wall: 4271.07, 0.00257669/step, 5.98077 hours remaining, 207.839844 MB of memory in use. ENERGY: 1644000 596.9184 1782.6758 1714.1353 88.3321 -212568.0677 18228.1917 0.0000 0.0000 34328.6298 -155829.1846 297.7157 -190157.8144 -155739.5439 298.0391 -90.0546 -52.5389 561838.0513 -5.6292 -5.5867 LDB: ============= START OF LOAD BALANCING ============== 4274.99 LDB: ============== END OF LOAD BALANCING =============== 4274.99 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4274.99 LDB: ============= START OF LOAD BALANCING ============== 4275.25 LDB: Largest compute 5830 load 0.022455 is 18.8% of average load 0.119620 LDB: Average compute 0.001338 is 1.1% of average load 0.119620 LDB: TIME 4275.25 LOAD: AVG 0.11962 MAX 0.160857 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.98 MB LDB: TIME 4275.25 LOAD: AVG 0.11962 MAX 0.160857 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.184 MB LDB: TIME 4275.25 LOAD: AVG 0.11962 MAX 0.160857 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.184 MB LDB: ============== END OF LOAD BALANCING =============== 4275.26 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4275.26 PRESSURE: 1645000 21.2399 69.5313 -99.7516 69.5326 6.4853 84.7415 -99.7512 84.7421 -59.0973 GPRESSURE: 1645000 104.302 78.9374 -44.3022 78.0096 45.1204 138.461 -133.263 82.3861 -65.9312 PRESSAVG: 1645000 4.52743 -8.85061 5.48935 -8.8506 16.7808 14.5889 5.48936 14.5888 -15.5455 GPRESSAVG: 1645000 4.55496 -9.11626 5.71557 -9.01202 17.0488 14.8736 5.74432 13.7892 -15.5668 TIMING: 1645000 CPU: 4273.65, 0.00258529/step Wall: 4273.65, 0.00258529/step, 6.00003 hours remaining, 206.160156 MB of memory in use. ENERGY: 1645000 585.0025 1735.5047 1711.5101 94.9374 -212328.7749 18253.2792 0.0000 0.0000 34281.8225 -155666.7186 297.3097 -189948.5410 -155574.1143 298.3024 -10.4574 27.8304 560861.2518 1.9209 2.0123 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1645000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1645000 WRITING COORDINATES TO RESTART FILE AT STEP 1645000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1645000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1646000 53.2453 14.7076 -124.672 14.7076 -211.907 -132.043 -124.672 -132.043 -185.209 GPRESSURE: 1646000 37.37 36.483 -130.111 -23.6436 -107.495 -185.529 -73.7146 -144.513 -173.983 PRESSAVG: 1646000 8.27908 -11.0578 -20.8014 -11.0579 0.675526 -2.41828 -20.8014 -2.41831 -5.54339 GPRESSAVG: 1646000 8.19161 -10.7888 -21.0646 -10.9697 0.715939 -2.65965 -21.1386 -2.14482 -5.37645 TIMING: 1646000 CPU: 4277.25, 0.00360058/step Wall: 4277.25, 0.00360058/step, 8.35534 hours remaining, 206.363281 MB of memory in use. ENERGY: 1646000 595.8424 1765.2311 1742.2697 99.6974 -212509.2260 18132.4549 0.0000 0.0000 34401.9504 -155771.7800 298.3516 -190173.7305 -155679.3041 297.9426 -114.6235 -81.3696 562721.1452 1.1371 1.1770 PRESSURE: 1647000 -374.355 65.039 75.165 65.0383 -80.0818 48.4467 75.1662 48.4477 -138.422 GPRESSURE: 1647000 -338.44 -32.9256 166.458 138.863 -12.3859 9.06512 111.93 90.0247 -139.034 PRESSAVG: 1647000 -10.2349 -23.4013 -15.4866 -23.4013 32.8859 5.14097 -15.4867 5.14098 -13.4214 GPRESSAVG: 1647000 -9.97862 -23.9582 -15.2742 -23.5609 33.156 5.10673 -15.3948 5.03311 -13.631 TIMING: 1647000 CPU: 4279.83, 0.00257803/step Wall: 4279.83, 0.00257803/step, 5.98175 hours remaining, 206.363281 MB of memory in use. ENERGY: 1647000 615.1164 1779.6923 1734.4064 103.1685 -212132.5959 18046.9522 0.0000 0.0000 34254.4239 -155598.8361 297.0721 -189853.2600 -155498.4645 298.2468 -197.6196 -163.2867 562176.2811 3.0765 3.1821 PRESSURE: 1648000 46.8906 97.3534 -45.0778 97.3534 34.0475 165.173 -45.0771 165.173 -83.7539 GPRESSURE: 1648000 37.3382 56.4066 -110.316 42.4303 43.6146 29.02 -35.073 206.297 12.5711 PRESSAVG: 1648000 -25.2445 13.5235 1.73916 13.5236 -5.45149 -5.48461 1.73917 -5.48467 31.0351 GPRESSAVG: 1648000 -25.3865 13.6857 1.7388 13.6683 -5.44667 -5.68201 2.0292 -5.70042 31.0927 TIMING: 1648000 CPU: 4282.41, 0.00257604/step Wall: 4282.41, 0.00257604/step, 5.9764 hours remaining, 206.363281 MB of memory in use. ENERGY: 1648000 620.9372 1754.9060 1711.0213 89.6553 -212432.5078 18358.0638 0.0000 0.0000 34646.1738 -155251.7505 300.4696 -189897.9243 -155152.4546 299.1361 -0.9386 31.1746 561094.9563 0.1131 0.0865 LDB: ============= START OF LOAD BALANCING ============== 4286.33 LDB: ============== END OF LOAD BALANCING =============== 4286.33 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4286.33 LDB: ============= START OF LOAD BALANCING ============== 4286.59 LDB: Largest compute 5830 load 0.022588 is 18.9% of average load 0.119718 LDB: Average compute 0.001334 is 1.1% of average load 0.119718 LDB: TIME 4286.59 LOAD: AVG 0.119718 MAX 0.161509 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.672 MB LDB: TIME 4286.59 LOAD: AVG 0.119718 MAX 0.161509 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.672 MB LDB: TIME 4286.59 LOAD: AVG 0.119718 MAX 0.161509 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.672 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4286.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4286.6 PRESSURE: 1649000 57.2087 40.4676 -74.2015 40.467 12.7745 105.647 -74.201 105.648 -138.533 GPRESSURE: 1649000 110.254 67.5615 47.2838 58.8356 14.1253 84.9949 -88.9035 169.197 -92.5063 PRESSAVG: 1649000 -1.36369 -6.05277 -1.17399 -6.05278 38.1251 20.861 -1.17399 20.861 -15.4256 GPRESSAVG: 1649000 -1.20692 -5.71585 -1.07616 -6.26142 37.8433 20.4626 -1.5495 21.6773 -15.4736 TIMING: 1649000 CPU: 4285, 0.00259329/step Wall: 4285, 0.00259329/step, 6.01571 hours remaining, 208.269531 MB of memory in use. ENERGY: 1649000 585.0080 1754.7636 1716.5510 110.1924 -212196.5062 18230.5907 0.0000 0.0000 34413.5219 -155385.8787 298.4519 -189799.4005 -155293.7411 299.0928 -22.8499 10.6243 561898.2830 7.1119 7.0542 PRESSURE: 1650000 64.9329 76.6059 153.383 76.6058 -131.872 -5.643 153.383 -5.64576 -77.3479 GPRESSURE: 1650000 68.1084 70.8659 163.551 53.3878 -113.504 36.2239 106.791 7.96181 -11.2641 PRESSAVG: 1650000 32.0202 16.2113 36.9281 16.2113 6.50963 9.99548 36.9281 9.99547 -24.0026 GPRESSAVG: 1650000 32.001 15.8729 36.9061 16.4004 6.22078 10.4804 37.1425 9.54876 -23.9162 TIMING: 1650000 CPU: 4287.58, 0.00258296/step Wall: 4287.58, 0.00258296/step, 5.99103 hours remaining, 208.691406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1650000 635.0870 1723.1359 1758.5045 106.5346 -212254.3648 18073.3695 0.0000 0.0000 34517.2575 -155440.4758 299.3516 -189957.7333 -155337.1468 299.4921 -48.0955 -18.8865 561271.8830 4.8424 4.7685 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1650000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1650000 WRITING COORDINATES TO RESTART FILE AT STEP 1650000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1650000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1651000 83.0943 -10.4387 -54.2344 -10.4381 -114.455 -34.3996 -54.2349 -34.4008 -65.3794 GPRESSURE: 1651000 137.347 -5.77942 43.0848 -67.0325 -105.282 -67.6324 -37.5095 -34.0381 -37.6438 PRESSAVG: 1651000 -17.9155 -1.53096 0.405251 -1.53093 18.9457 -2.11465 0.405245 -2.11465 -3.46993 GPRESSAVG: 1651000 -17.9368 -1.09025 0.72489 -2.0217 18.9118 -2.1055 0.455845 -2.13488 -3.53971 TIMING: 1651000 CPU: 4290.22, 0.00263906/step Wall: 4290.22, 0.00263906/step, 6.12042 hours remaining, 208.816406 MB of memory in use. ENERGY: 1651000 601.4368 1762.9017 1724.8356 106.5244 -212535.4306 18329.8506 0.0000 0.0000 34515.2116 -155494.6699 299.3338 -190009.8815 -155406.5633 299.6444 -32.2468 -1.8593 561802.9627 -0.8132 -0.8549 PRESSURE: 1652000 85.6583 -83.2838 84.6004 -83.284 142.631 93.0076 84.5999 93.0087 -9.48816 GPRESSURE: 1652000 140.656 -109.401 87.8713 -126.563 119.494 4.3377 87.9282 163.257 57.9598 PRESSAVG: 1652000 15.086 -6.99877 5.19923 -6.99876 -6.33767 -20.7317 5.19925 -20.7317 -13.9327 GPRESSAVG: 1652000 15.2687 -7.89558 4.76597 -6.58105 -6.15321 -20.7274 4.94492 -20.6051 -14.1155 TIMING: 1652000 CPU: 4292.81, 0.00258825/step Wall: 4292.81, 0.00258825/step, 6.00185 hours remaining, 208.816406 MB of memory in use. ENERGY: 1652000 623.2937 1801.5365 1710.8295 88.3828 -212835.5101 18405.7174 0.0000 0.0000 34674.9250 -155530.8251 300.7189 -190205.7502 -155441.3052 298.6427 72.9338 106.0368 560298.9333 -1.7281 -1.6667 LDB: ============= START OF LOAD BALANCING ============== 4296.74 LDB: ============== END OF LOAD BALANCING =============== 4296.74 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4296.74 LDB: ============= START OF LOAD BALANCING ============== 4297 LDB: Largest compute 5841 load 0.021615 is 18.1% of average load 0.119719 LDB: Average compute 0.001338 is 1.1% of average load 0.119719 LDB: TIME 4297 LOAD: AVG 0.119719 MAX 0.162457 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.5 MB LDB: TIME 4297 LOAD: AVG 0.119719 MAX 0.162457 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.57 MB LDB: TIME 4297 LOAD: AVG 0.119719 MAX 0.162457 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.57 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4297.01 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4297.01 PRESSURE: 1653000 -297.771 -189.465 -60.555 -189.465 -49.7751 -124.225 -60.5558 -124.224 -3.81505 GPRESSURE: 1653000 -236.748 -116.793 -134.206 -276.293 2.26902 -73.3076 -23.7844 -98.6836 -13.8307 PRESSAVG: 1653000 -23.2788 4.17788 14.7032 4.17786 5.31709 8.57793 14.7032 8.57793 18.3006 GPRESSAVG: 1653000 -23.376 4.74736 15.15 4.00136 5.06455 8.70902 14.9804 8.48811 18.265 TIMING: 1653000 CPU: 4295.41, 0.00259674/step Wall: 4295.41, 0.00259674/step, 6.02084 hours remaining, 207.933594 MB of memory in use. ENERGY: 1653000 585.7501 1702.7504 1725.4814 100.9828 -211567.3218 17958.1942 0.0000 0.0000 34218.1428 -155276.0200 296.7575 -189494.1629 -155182.6635 299.1521 -117.1203 -82.7698 561534.3515 0.1130 -0.0155 PRESSURE: 1654000 93.505 -0.0991443 -50.6792 -0.0995758 -59.9379 -8.48287 -50.6796 -8.48384 -15.3562 GPRESSURE: 1654000 57.5238 -44.9003 -53.2685 5.69348 18.0763 -72.3838 -122.685 -0.668712 45.4357 PRESSAVG: 1654000 26.5354 13.5232 5.83221 13.5232 -11.8708 -13.935 5.83221 -13.935 -23.6657 GPRESSAVG: 1654000 26.5882 12.8922 5.61082 13.5657 -11.6817 -13.733 5.77053 -13.8837 -23.6915 TIMING: 1654000 CPU: 4297.99, 0.00258004/step Wall: 4297.99, 0.00258004/step, 5.9814 hours remaining, 208.132812 MB of memory in use. ENERGY: 1654000 613.3111 1774.0461 1746.1337 115.9528 -212246.0785 18239.3752 0.0000 0.0000 34521.8884 -155235.3711 299.3917 -189757.2595 -155144.6702 299.3366 6.0703 40.3452 561923.5129 -3.0003 -2.9283 PRESSURE: 1655000 69.1944 56.6597 69.8199 56.6611 41.298 -31.7492 69.8194 -31.748 -69.5182 GPRESSURE: 1655000 130.338 62.5693 125.38 93.5461 164.939 -139.069 75.6502 1.82543 -142.246 PRESSAVG: 1655000 -19.0561 -9.04933 -9.38589 -9.04928 7.1265 -25.6345 -9.38586 -25.6344 0.718251 GPRESSAVG: 1655000 -19.1981 -8.51178 -9.24714 -9.24146 7.0652 -25.5693 -9.49229 -25.6869 0.813957 TIMING: 1655000 CPU: 4300.56, 0.00257532/step Wall: 4300.56, 0.00257532/step, 5.96974 hours remaining, 208.132812 MB of memory in use. ENERGY: 1655000 603.9268 1739.4799 1744.9482 105.2583 -212617.1148 18257.1660 0.0000 0.0000 34792.8779 -155373.4577 301.7419 -190166.3357 -155275.6691 299.9655 13.6581 51.0102 559560.5569 -3.7371 -3.7730 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1655000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1655000 WRITING COORDINATES TO RESTART FILE AT STEP 1655000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1655000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1656000 10.911 -91.2607 -162.684 -91.2611 28.4889 -53.5221 -162.685 -53.5221 -115.248 GPRESSURE: 1656000 86.031 -113.01 -103.92 -88.5683 40.1869 -92.806 -222.644 2.4293 -101.832 PRESSAVG: 1656000 7.04061 24.2949 -0.997156 24.2948 -0.50128 -0.253066 -0.99711 -0.253084 7.6761 GPRESSAVG: 1656000 6.9335 24.3519 -0.907321 24.3481 -0.264354 -0.679926 -0.802308 -0.00443349 7.64206 TIMING: 1656000 CPU: 4303.15, 0.00259285/step Wall: 4303.15, 0.00259285/step, 6.00965 hours remaining, 208.132812 MB of memory in use. ENERGY: 1656000 600.3122 1787.8205 1733.1273 97.1037 -212676.4782 18497.9496 0.0000 0.0000 34502.6884 -155457.4765 299.2252 -189960.1649 -155359.9746 299.0068 -25.2828 8.1288 562966.4166 4.7385 4.7704 LDB: ============= START OF LOAD BALANCING ============== 4307.08 LDB: ============== END OF LOAD BALANCING =============== 4307.08 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4307.08 LDB: ============= START OF LOAD BALANCING ============== 4307.34 LDB: Largest compute 5830 load 0.019816 is 16.6% of average load 0.119664 LDB: Average compute 0.001332 is 1.1% of average load 0.119664 LDB: TIME 4307.34 LOAD: AVG 0.119664 MAX 0.164129 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.188 MB LDB: TIME 4307.34 LOAD: AVG 0.119664 MAX 0.164129 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.215 MB LDB: TIME 4307.34 LOAD: AVG 0.119664 MAX 0.164129 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.215 MB LDB: ============== END OF LOAD BALANCING =============== 4307.35 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4307.35 PRESSURE: 1657000 38.9076 -113.814 -78.7023 -113.816 -178.422 104.928 -78.7024 104.928 -146.999 GPRESSURE: 1657000 23.4333 -120.921 -111.607 -13.4938 -122.338 120.061 -125.581 63.2387 -80.6724 PRESSAVG: 1657000 1.66143 -5.49051 7.93258 -5.49052 -5.22254 -13.8877 7.93258 -13.8878 4.00724 GPRESSAVG: 1657000 1.68981 -5.68083 8.09167 -5.34507 -5.40062 -14.0102 8.12607 -14.0547 4.11767 TIMING: 1657000 CPU: 4305.74, 0.00258878/step Wall: 4305.74, 0.00258878/step, 5.9995 hours remaining, 207.289062 MB of memory in use. ENERGY: 1657000 620.6311 1788.8271 1723.3251 106.2286 -212335.7996 18279.3004 0.0000 0.0000 34657.8811 -155159.6063 300.5711 -189817.4874 -155059.4998 299.6511 -95.5042 -59.8590 562812.0367 0.1487 0.1356 PRESSURE: 1658000 -267.33 27.6164 -160.347 27.6157 -104.341 -88.2846 -160.348 -88.2854 -136 GPRESSURE: 1658000 -229.515 10.3573 -69.4259 -8.40291 -92.7947 -51.5436 -165.149 -132.864 -86.5974 PRESSAVG: 1658000 15.7924 5.50111 21.6495 5.50113 16.4016 -42.2601 21.6495 -42.2602 -33.3615 GPRESSAVG: 1658000 15.8463 5.38807 21.6595 6.28119 16.7373 -42.262 22.2004 -42.5925 -33.5724 TIMING: 1658000 CPU: 4308.31, 0.00257056/step Wall: 4308.31, 0.00257056/step, 5.95655 hours remaining, 207.378906 MB of memory in use. ENERGY: 1658000 620.6330 1727.1958 1738.7288 101.0068 -211919.2948 18135.4470 0.0000 0.0000 34682.3335 -154913.9499 300.7832 -189596.2834 -154821.3384 300.1538 -169.2235 -136.3023 563798.5468 -0.3892 -0.3296 PRESSURE: 1659000 359.308 -40.3381 -53.8087 -40.3396 -215.126 74.9292 -53.8084 74.9315 -160.983 GPRESSURE: 1659000 321.957 -20.7546 -111.874 -51.2176 -148.919 45.9297 -69.3163 38.7653 -94.8304 PRESSAVG: 1659000 -2.27068 -12.1259 3.69218 -12.1258 6.27164 -30.2008 3.69221 -30.2008 -17.3728 GPRESSAVG: 1659000 -2.29871 -11.5447 3.93553 -12.8575 6.16717 -29.6917 3.12619 -30.3343 -17.6281 TIMING: 1659000 CPU: 4310.88, 0.00256838/step Wall: 4310.88, 0.00256838/step, 5.95079 hours remaining, 207.378906 MB of memory in use. ENERGY: 1659000 582.2552 1814.6424 1723.1796 111.5871 -211937.4062 18001.4515 0.0000 0.0000 34796.4032 -154907.8872 301.7725 -189704.2904 -154811.0766 300.2916 -5.6004 26.0692 561221.1956 -4.4573 -4.5865 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1660000 WRITING COORDINATES TO RESTART FILE AT STEP 1660000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1660000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1660000 -90.2332 175.145 -129.211 175.145 -364.516 -43.8396 -129.212 -43.8391 -45.6522 GPRESSURE: 1660000 -125.182 196.513 -105.845 131.289 -307.893 1.83792 -159.34 25.5234 34.1231 PRESSAVG: 1660000 7.32649 -27.4416 -30.9781 -27.4416 11.9926 -18.9425 -30.9781 -18.9425 -4.19678 GPRESSAVG: 1660000 7.19906 -27.8974 -31.3066 -27.5114 11.9904 -19.0514 -31.2882 -19.0208 -3.92672 TIMING: 1660000 CPU: 4313.53, 0.00264769/step Wall: 4313.53, 0.00264769/step, 6.13381 hours remaining, 207.378906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1660000 594.0933 1774.3612 1725.2122 110.5863 -211841.3587 18132.5578 0.0000 0.0000 34692.6988 -154811.8492 300.8731 -189504.5480 -154726.3819 300.0699 -166.8006 -132.9841 563692.8578 5.0408 5.0876 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1660000 LDB: ============= START OF LOAD BALANCING ============== 4317.46 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 4317.46 LDB: =============== DONE WITH MIGRATION ================ 4317.46 LDB: ============= START OF LOAD BALANCING ============== 4317.72 LDB: Largest compute 5830 load 0.020021 is 16.7% of average load 0.119637 LDB: Average compute 0.001332 is 1.1% of average load 0.119637 LDB: TIME 4317.72 LOAD: AVG 0.119637 MAX 0.162575 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 210.137 MB LDB: TIME 4317.72 LOAD: AVG 0.119637 MAX 0.162575 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.23 MB LDB: TIME 4317.72 LOAD: AVG 0.119637 MAX 0.162575 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.23 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4317.72 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4317.73 PRESSURE: 1661000 71.268 -44.4041 -7.63026 -44.4022 -169.347 82.8484 -7.63102 82.8484 -61.8506 GPRESSURE: 1661000 72.4009 10.8031 79.7466 -99.8475 -97.6096 48.871 -29.4435 6.21808 -17.1344 PRESSAVG: 1661000 -15.0538 7.78335 23.6254 7.78338 8.51851 13.113 23.6254 13.1129 24.5431 GPRESSAVG: 1661000 -15.0372 7.68555 23.9984 7.84825 8.55505 13.4575 23.6617 12.8993 24.4908 TIMING: 1661000 CPU: 4316.12, 0.00258941/step Wall: 4316.12, 0.00258941/step, 5.99808 hours remaining, 207.574219 MB of memory in use. ENERGY: 1661000 575.7614 1817.6641 1724.7825 92.0994 -212114.0901 18084.8793 0.0000 0.0000 34418.4022 -155400.5011 298.4942 -189818.9033 -155308.4993 299.8989 -53.3097 -14.1144 561926.2219 6.0026 6.0029 PRESSURE: 1662000 204.862 -21.9786 -6.38432 -21.9782 -162.058 28.9008 -6.38455 28.9016 3.59643 GPRESSURE: 1662000 200.646 -68.9413 65.609 -78.0961 -108.929 32.2249 -84.4633 -48.3904 36.2618 PRESSAVG: 1662000 1.44153 33.3372 3.93731 33.3372 -3.79338 -7.38969 3.93732 -7.38975 14.4296 GPRESSAVG: 1662000 1.86191 33.1575 3.82824 33.397 -3.7625 -7.57619 3.84585 -7.26275 14.008 TIMING: 1662000 CPU: 4318.69, 0.00256937/step Wall: 4318.69, 0.00256937/step, 5.95096 hours remaining, 207.816406 MB of memory in use. ENERGY: 1662000 604.3095 1808.8997 1745.4818 100.5904 -212945.1676 18414.8372 0.0000 0.0000 34715.1113 -155555.9377 301.0674 -190271.0490 -155461.7623 299.1675 15.4668 42.6594 561345.2043 4.0259 4.0358 PRESSURE: 1663000 -92.4493 -60.9872 -34.0178 -60.9863 -51.116 -132.218 -34.0171 -132.218 -246.51 GPRESSURE: 1663000 -59.4849 -47.9876 -93.9278 -123.484 -40.8965 -191.161 8.5179 -90.1876 -194.306 PRESSAVG: 1663000 12.4 2.42924 -19.9525 2.42922 20.5556 25.7164 -19.9525 25.7164 -10.3002 GPRESSAVG: 1663000 12.4094 2.44984 -20.1638 2.65812 20.442 25.031 -19.7806 25.9111 -10.0429 TIMING: 1663000 CPU: 4321.26, 0.00256801/step Wall: 4321.26, 0.00256801/step, 5.94709 hours remaining, 207.816406 MB of memory in use. ENERGY: 1663000 618.4508 1767.0732 1714.1292 107.9525 -212016.6523 18017.1556 0.0000 0.0000 34474.5605 -155317.3304 298.9813 -189791.8909 -155224.5906 299.2027 -130.0251 -98.2292 562827.4457 7.5518 7.6028 PRESSURE: 1664000 205.942 -69.8087 23.0325 -69.8083 356.946 25.9422 23.033 25.9429 185.612 GPRESSURE: 1664000 234.357 -1.54869 33.7322 -34.5212 429.134 16.9133 41.385 22.752 177.173 PRESSAVG: 1664000 -9.09654 -32.988 23.6022 -32.988 -14.0236 0.91045 23.6022 0.910455 15.3911 GPRESSAVG: 1664000 -8.71764 -32.7573 23.9673 -33.1712 -14.3967 1.2459 23.4854 1.05093 15.1912 TIMING: 1664000 CPU: 4323.82, 0.00256459/step Wall: 4323.82, 0.00256459/step, 5.93844 hours remaining, 207.835938 MB of memory in use. ENERGY: 1664000 579.3518 1771.5866 1757.8062 97.8355 -212572.1864 18499.2157 0.0000 0.0000 34458.2386 -155408.1519 298.8397 -189866.3905 -155320.5616 298.7971 249.4997 280.2212 561501.2803 -2.5764 -2.6410 LDB: ============= START OF LOAD BALANCING ============== 4327.75 LDB: ============== END OF LOAD BALANCING =============== 4327.75 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4327.75 LDB: ============= START OF LOAD BALANCING ============== 4328.01 LDB: Largest compute 5840 load 0.021271 is 17.8% of average load 0.119671 LDB: Average compute 0.001338 is 1.1% of average load 0.119671 LDB: TIME 4328.01 LOAD: AVG 0.119671 MAX 0.165213 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.176 MB LDB: TIME 4328.01 LOAD: AVG 0.119671 MAX 0.165213 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.309 MB LDB: TIME 4328.01 LOAD: AVG 0.119671 MAX 0.165213 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.309 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4328.01 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4328.02 PRESSURE: 1665000 -43.2073 -15.0322 59.3131 -15.0324 -97.6904 144.495 59.313 144.494 136.803 GPRESSURE: 1665000 6.84413 -8.40131 117.948 -10.5201 -45.0532 189.5 44.9411 156.398 124.484 PRESSAVG: 1665000 24.3684 -24.6777 -2.27488 -24.6777 -39.9869 1.38701 -2.27491 1.38704 16.524 GPRESSAVG: 1665000 24.0989 -24.5969 -2.42249 -24.3754 -39.5083 1.2566 -2.16466 1.26852 16.3105 TIMING: 1665000 CPU: 4326.41, 0.00258632/step Wall: 4326.41, 0.00258632/step, 5.98805 hours remaining, 206.949219 MB of memory in use. ENERGY: 1665000 600.2443 1803.7487 1721.6212 100.4614 -212330.7342 18281.1753 0.0000 0.0000 34385.2759 -155438.2075 298.2069 -189823.4833 -155349.3335 298.5301 -1.3648 28.7583 561750.0430 0.3018 0.3004 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1665000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1665000 WRITING COORDINATES TO RESTART FILE AT STEP 1665000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1665000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1666000 -207.352 112.859 9.76679 112.857 106.038 144.545 9.76753 144.545 -205.488 GPRESSURE: 1666000 -138.247 160.885 51.8309 95.6546 84.3936 77.5162 -62.7511 162.27 -156.547 PRESSAVG: 1666000 14.1157 6.62923 -2.63657 6.62924 15.3566 9.3924 -2.6366 9.39244 -12.1137 GPRESSAVG: 1666000 14.0671 6.72573 -2.92455 6.47595 15.2305 9.31261 -2.56095 8.78761 -11.7557 TIMING: 1666000 CPU: 4329.03, 0.0026203/step Wall: 4329.03, 0.0026203/step, 6.06599 hours remaining, 207.019531 MB of memory in use. ENERGY: 1666000 616.3415 1837.6522 1741.4306 99.2421 -212602.0258 18247.7145 0.0000 0.0000 34496.0544 -155563.5905 299.1677 -190059.6448 -155472.5458 298.8464 -102.2671 -70.1335 563129.1796 5.7862 5.8473 PRESSURE: 1667000 0.250019 38.1022 19.4767 38.1043 -141.91 32.3313 19.477 32.3316 -89.9147 GPRESSURE: 1667000 6.21271 27.7973 -71.9509 81.8661 -25.663 24.7386 116.153 -41.6882 -110.955 PRESSAVG: 1667000 -14.7781 -18.2947 -20.7568 -18.2947 18.7683 7.94775 -20.7568 7.94772 -15.9518 GPRESSAVG: 1667000 -14.5894 -18.0894 -20.6969 -18.4379 18.8284 7.97432 -20.2409 8.11078 -16.002 TIMING: 1667000 CPU: 4331.59, 0.00256359/step Wall: 4331.59, 0.00256359/step, 5.93399 hours remaining, 207.019531 MB of memory in use. ENERGY: 1667000 627.8308 1749.9567 1738.8122 92.3277 -212352.0927 18216.8393 0.0000 0.0000 34213.6554 -155712.6706 296.7186 -189926.3260 -155621.0066 298.1487 -77.1916 -43.4683 561330.4625 -3.9872 -3.9210 PRESSURE: 1668000 40.8268 5.26333 50.9029 5.26289 40.5354 96.7532 50.9026 96.753 44.0864 GPRESSURE: 1668000 73.506 54.8693 -8.39112 16.1872 35.9085 116.121 89.5325 120.191 113.304 PRESSAVG: 1668000 -10.4425 36.1652 -20.7332 36.1652 26.2413 -7.11206 -20.7332 -7.11206 4.03465 GPRESSAVG: 1668000 -10.8311 35.6943 -20.2559 36.4076 26.1571 -6.4524 -21.1197 -7.56881 4.4267 TIMING: 1668000 CPU: 4334.16, 0.00257237/step Wall: 4334.16, 0.00257237/step, 5.95361 hours remaining, 207.019531 MB of memory in use. ENERGY: 1668000 585.0345 1779.8639 1730.4393 103.3924 -212341.7260 18309.9692 0.0000 0.0000 34273.7238 -155559.3028 297.2395 -189833.0266 -155466.4648 298.7688 41.8162 74.2395 562049.1694 6.6111 6.5842 LDB: ============= START OF LOAD BALANCING ============== 4338.09 LDB: ============== END OF LOAD BALANCING =============== 4338.09 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4338.09 LDB: ============= START OF LOAD BALANCING ============== 4338.35 LDB: Largest compute 5830 load 0.020906 is 17.5% of average load 0.119672 LDB: Average compute 0.001342 is 1.1% of average load 0.119672 LDB: TIME 4338.35 LOAD: AVG 0.119672 MAX 0.162712 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.262 MB LDB: TIME 4338.35 LOAD: AVG 0.119672 MAX 0.162712 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.305 MB LDB: TIME 4338.35 LOAD: AVG 0.119672 MAX 0.162712 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.305 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4338.36 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4338.36 PRESSURE: 1669000 9.78877 -141.799 -21.0633 -141.799 143.458 -79.1407 -21.0627 -79.1422 29.8865 GPRESSURE: 1669000 85.8253 -118.41 -91.2239 -196.382 139.126 -133.61 -25.0011 -61.1352 56.9155 PRESSAVG: 1669000 -11.5222 -3.67801 13.0044 -3.67804 6.76955 -2.43723 13.0044 -2.43722 -0.114109 GPRESSAVG: 1669000 -11.2059 -3.33371 12.6811 -4.0635 7.07116 -3.32125 13.4147 -1.88836 -0.28617 TIMING: 1669000 CPU: 4336.75, 0.00258569/step Wall: 4336.75, 0.00258569/step, 5.98371 hours remaining, 205.851562 MB of memory in use. ENERGY: 1669000 585.0613 1767.5799 1729.7836 103.6103 -212379.3274 18268.4344 0.0000 0.0000 34558.9116 -155365.9463 299.7128 -189924.8579 -155273.4688 298.7689 61.0445 93.9556 561822.3074 -1.6222 -1.4737 PRESSURE: 1670000 79.5479 34.8956 114.968 34.8958 81.8451 -33.5751 114.968 -33.575 -161.077 GPRESSURE: 1670000 48.3041 61.1277 156.53 22.9003 129.555 -14.1537 121.007 -8.18573 -82.2116 PRESSAVG: 1670000 36.2355 10.2229 -8.89433 10.2229 -33.6241 12.4664 -8.89429 12.4664 -0.724783 GPRESSAVG: 1670000 36.2596 10.149 -8.51308 10.5777 -33.7701 12.9907 -9.57172 12.5414 -0.658749 TIMING: 1670000 CPU: 4339.32, 0.00257007/step Wall: 4339.32, 0.00257007/step, 5.94686 hours remaining, 205.851562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1670000 595.7227 1781.0388 1719.7415 102.3220 -212338.0817 18256.5022 0.0000 0.0000 34479.0712 -155403.6833 299.0204 -189882.7545 -155311.4204 299.1164 0.1052 31.8825 561285.3494 0.6289 0.6102 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1670000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1670000 WRITING COORDINATES TO RESTART FILE AT STEP 1670000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1670000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1671000 66.0598 -21.5256 137.074 -21.5255 -120.934 83.3871 137.074 83.386 14.48 GPRESSURE: 1671000 78.3229 -50.1295 167.837 -62.7347 -25.7392 114.544 155.578 19.3743 10.9454 PRESSAVG: 1671000 -6.56234 -7.72295 6.67091 -7.72291 15.7765 -30.2064 6.67089 -30.2064 -5.81401 GPRESSAVG: 1671000 -6.80896 -7.4061 6.92804 -8.31399 15.8945 -30.5463 7.10883 -30.2548 -5.93446 TIMING: 1671000 CPU: 4341.91, 0.00259296/step Wall: 4341.91, 0.00259296/step, 5.9991 hours remaining, 205.851562 MB of memory in use. ENERGY: 1671000 589.7579 1801.9725 1735.3449 101.9863 -212066.7113 18055.2160 0.0000 0.0000 34483.0045 -155299.4293 299.0545 -189782.4338 -155209.7171 299.1267 -13.4648 21.1764 560307.8817 1.1334 1.0503 PRESSURE: 1672000 9.32967 31.5124 -30.1644 31.5121 -65.8474 -60.2543 -30.1642 -60.2539 224.496 GPRESSURE: 1672000 112.574 -62.0669 -33.09 7.80009 -63.7309 -95.9755 -8.57944 -66.8881 216.249 PRESSAVG: 1672000 13.8753 0.752031 -3.31723 0.752019 16.3551 -18.9474 -3.31725 -18.9474 -11.3685 GPRESSAVG: 1672000 14.1388 0.253168 -3.22178 1.54974 16.0657 -18.7653 -3.50699 -18.8642 -11.4148 TIMING: 1672000 CPU: 4344.48, 0.00257196/step Wall: 4344.48, 0.00257196/step, 5.94981 hours remaining, 205.851562 MB of memory in use. ENERGY: 1672000 607.2570 1794.0211 1725.8941 106.1585 -212437.6585 18389.3336 0.0000 0.0000 34516.2415 -155298.7527 299.3427 -189814.9941 -155204.1480 299.6767 55.9927 88.3640 561604.7698 6.2873 6.2632 LDB: ============= START OF LOAD BALANCING ============== 4348.41 LDB: ============== END OF LOAD BALANCING =============== 4348.41 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4348.41 LDB: ============= START OF LOAD BALANCING ============== 4348.67 LDB: Largest compute 5840 load 0.020839 is 17.4% of average load 0.119565 LDB: Average compute 0.001340 is 1.1% of average load 0.119565 LDB: TIME 4348.67 LOAD: AVG 0.119565 MAX 0.163684 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.5 MB LDB: TIME 4348.68 LOAD: AVG 0.119565 MAX 0.163684 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.703 MB LDB: TIME 4348.68 LOAD: AVG 0.119565 MAX 0.163684 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.703 MB LDB: ============== END OF LOAD BALANCING =============== 4348.68 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4348.68 PRESSURE: 1673000 111.737 -165.901 198.209 -165.901 -12.2938 -113.251 198.209 -113.25 35.9454 GPRESSURE: 1673000 133.416 -170.363 214.13 -91.9097 23.9045 -75.4836 152.181 -75.2967 80.5651 PRESSAVG: 1673000 3.52599 20.7027 14.5362 20.7027 11.374 -21.8328 14.5362 -21.8328 -13.8541 GPRESSAVG: 1673000 3.50107 20.9448 14.7997 20.7245 11.4851 -21.8792 14.567 -21.7019 -13.7973 TIMING: 1673000 CPU: 4347.07, 0.00258595/step Wall: 4347.07, 0.00258595/step, 5.98146 hours remaining, 207.000000 MB of memory in use. ENERGY: 1673000 620.4214 1830.3808 1730.5513 101.7840 -212232.4019 18303.0058 0.0000 0.0000 34578.7513 -155067.5073 299.8849 -189646.2586 -154973.0852 299.1908 45.1297 79.2951 561836.4926 0.3486 0.3963 PRESSURE: 1674000 -91.5447 18.5391 205.265 18.5401 -59.422 98.4054 205.264 98.406 186.502 GPRESSURE: 1674000 -70.423 91.8308 141.256 -69.0281 4.5459 91.5551 145.995 164.978 201.729 PRESSAVG: 1674000 16.6303 -10.6862 -7.59187 -10.6862 17.9665 -1.61184 -7.59187 -1.61183 -29.244 GPRESSAVG: 1674000 16.8265 -10.645 -7.76764 -11.0499 17.9732 -1.75393 -7.43683 -1.62643 -29.4041 TIMING: 1674000 CPU: 4349.64, 0.00256618/step Wall: 4349.64, 0.00256618/step, 5.93501 hours remaining, 207.015625 MB of memory in use. ENERGY: 1674000 584.6096 1846.3470 1701.0118 104.3922 -212055.7215 18128.1994 0.0000 0.0000 34586.6192 -155104.5423 299.9531 -189691.1615 -155013.4824 299.9111 11.8453 45.2838 563459.6555 1.7843 1.7985 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1675000 WRITING COORDINATES TO RESTART FILE AT STEP 1675000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1675000 -76.3177 2.59279 -165.29 2.59411 -38.4514 19.186 -165.291 19.1865 191.081 GPRESSURE: 1675000 -32.0693 43.2779 -82.3493 -12.7196 -32.3543 -30.4514 -153.653 -82.6261 228.315 PRESSAVG: 1675000 -10.3037 -35.5843 11.2091 -35.5843 25.948 12.7953 11.2091 12.7953 -5.29523 GPRESSAVG: 1675000 -10.3096 -35.5878 11.5887 -35.25 26.0023 12.8333 11.2863 12.7523 -5.08849 TIMING: 1675000 CPU: 4352.28, 0.00264578/step Wall: 4352.28, 0.00264578/step, 6.11836 hours remaining, 207.277344 MB of memory in use. ENERGY: 1675000 584.1122 1807.1721 1726.9117 115.2071 -212136.6619 18375.6131 0.0000 0.0000 34453.8639 -155073.7819 298.8018 -189527.6458 -154976.2169 300.1376 25.4372 54.6304 562406.1533 3.4497 3.5347 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1675000 WRITING VELOCITIES TO RESTART FILE AT STEP 1675000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1676000 -206.465 76.44 -95.685 76.4399 -89.7437 -27.0188 -95.6841 -27.0192 8.37535 GPRESSURE: 1676000 -157.881 114.311 -5.05849 41.6987 -92.0225 -73.8924 -132.988 28.875 64.6237 PRESSAVG: 1676000 0.395302 -10.9439 20.5698 -10.944 26.6548 42.2013 20.5698 42.2013 -12.2866 GPRESSAVG: 1676000 0.331822 -10.3527 20.1566 -10.791 26.833 42.4484 20.406 41.8177 -12.5534 TIMING: 1676000 CPU: 4354.86, 0.00258031/step Wall: 4354.86, 0.00258031/step, 5.96625 hours remaining, 207.277344 MB of memory in use. ENERGY: 1676000 565.7138 1796.4378 1713.3741 106.1851 -212130.9407 18050.7445 0.0000 0.0000 34587.4634 -155311.0219 299.9604 -189898.4853 -155207.8606 299.9122 -95.9444 -61.7600 561068.7701 4.9212 4.8705 LDB: ============= START OF LOAD BALANCING ============== 4358.79 LDB: ============== END OF LOAD BALANCING =============== 4358.79 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4358.79 LDB: ============= START OF LOAD BALANCING ============== 4359.04 LDB: Largest compute 5840 load 0.021133 is 17.7% of average load 0.119647 LDB: Average compute 0.001334 is 1.1% of average load 0.119647 LDB: TIME 4359.05 LOAD: AVG 0.119647 MAX 0.162982 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.082 MB LDB: TIME 4359.05 LOAD: AVG 0.119647 MAX 0.162982 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.285 MB LDB: TIME 4359.05 LOAD: AVG 0.119647 MAX 0.162982 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.285 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4359.05 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4359.05 PRESSURE: 1677000 120.973 80.6505 42.0843 80.6502 92.9682 -2.40583 42.085 -2.40548 32.0779 GPRESSURE: 1677000 157.032 91.7273 55.5946 21.902 106.123 29.7179 -81.6256 -37.3451 85.043 PRESSAVG: 1677000 -16.7976 14.7186 39.291 14.7185 10.1153 5.61059 39.2909 5.61055 17.5275 GPRESSAVG: 1677000 -16.7069 14.4795 39.6614 14.1669 10.0006 5.64719 39.1869 5.56754 17.7551 TIMING: 1677000 CPU: 4357.44, 0.00258192/step Wall: 4357.44, 0.00258192/step, 5.96925 hours remaining, 208.984375 MB of memory in use. ENERGY: 1677000 592.4751 1787.5948 1707.4464 103.3861 -212337.9384 18425.0052 0.0000 0.0000 34871.9526 -154850.0781 302.4277 -189722.0307 -154751.8766 300.1810 82.0063 116.0660 561669.8749 3.6150 3.6829 PRESSURE: 1678000 160.61 39.947 -40.9804 39.9479 65.1184 99.4131 -40.98 99.4125 -46.9228 GPRESSURE: 1678000 212.422 140.085 6.29924 -13.1675 66.1269 38.5324 -40.4811 157.825 8.09663 PRESSAVG: 1678000 12.0483 -15.5295 -18.4504 -15.5295 4.09874 1.3602 -18.4504 1.3602 5.52981 GPRESSAVG: 1678000 12.3465 -15.1039 -18.7408 -15.4295 4.40571 1.44688 -17.9205 1.48791 5.36995 TIMING: 1678000 CPU: 4360.02, 0.00257135/step Wall: 4360.02, 0.00257135/step, 5.94411 hours remaining, 209.054688 MB of memory in use. ENERGY: 1678000 573.0607 1835.9715 1743.5975 105.6238 -211774.4580 18054.1123 0.0000 0.0000 34590.4995 -154871.5927 299.9867 -189462.0922 -154780.0274 300.2942 59.6019 95.5486 562019.7788 7.2256 7.3741 PRESSURE: 1679000 -45.604 31.7156 76.0002 31.7154 295.523 -139.807 76.0013 -139.807 42.1569 GPRESSURE: 1679000 -28.1392 -71.5652 70.2243 11.3098 324.248 -142.537 101.291 -161.413 93.3657 PRESSAVG: 1679000 28.7225 -18.5432 18.8985 -18.5431 -5.72984 0.036319 18.8985 0.0363028 -11.6814 GPRESSAVG: 1679000 28.1436 -18.4241 19.3149 -18.4321 -5.6405 -0.519899 18.2554 0.0344453 -11.534 TIMING: 1679000 CPU: 4362.58, 0.00256619/step Wall: 4362.58, 0.00256619/step, 5.93146 hours remaining, 209.054688 MB of memory in use. ENERGY: 1679000 614.2228 1766.4079 1745.1059 108.4984 -211718.7265 18211.3487 0.0000 0.0000 34691.1577 -154581.9852 300.8597 -189273.1429 -154485.5433 301.1706 97.3585 129.8247 560268.5091 3.7704 3.6564 PRESSURE: 1680000 -311.548 -36.2482 -46.1441 -36.2485 -87.8881 15.3243 -46.1439 15.3256 -265.728 GPRESSURE: 1680000 -321.776 5.54288 -68.3389 -15.9814 -42.9257 57.1105 -34.1235 -21.9367 -198.635 PRESSAVG: 1680000 -13.5583 27.4626 -4.937 27.4626 11.8432 -2.80074 -4.937 -2.80074 12.0418 GPRESSAVG: 1680000 -13.0364 26.7969 -5.3726 27.5898 11.5165 -2.2653 -5.27521 -3.03656 11.9362 TIMING: 1680000 CPU: 4365.15, 0.00256879/step Wall: 4365.15, 0.00256879/step, 5.93675 hours remaining, 209.054688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1680000 594.0877 1822.6766 1721.4728 106.9766 -211747.3055 17868.4854 0.0000 0.0000 34830.6455 -154802.9609 302.0694 -189633.6064 -154700.7351 301.3516 -221.7214 -187.7791 561099.9329 3.4422 3.4721 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1680000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1680000 WRITING COORDINATES TO RESTART FILE AT STEP 1680000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1680000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 4369.13 LDB: ============== END OF LOAD BALANCING =============== 4369.13 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4369.13 LDB: ============= START OF LOAD BALANCING ============== 4369.39 LDB: Largest compute 5830 load 0.021703 is 18.1% of average load 0.119667 LDB: Average compute 0.001342 is 1.1% of average load 0.119667 LDB: TIME 4369.39 LOAD: AVG 0.119667 MAX 0.161006 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.465 MB LDB: TIME 4369.39 LOAD: AVG 0.119667 MAX 0.161006 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.609 MB LDB: TIME 4369.39 LOAD: AVG 0.119667 MAX 0.161006 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.609 MB LDB: ============== END OF LOAD BALANCING =============== 4369.39 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4369.4 PRESSURE: 1681000 2.16347 -20.0072 48.7782 -20.007 -19.7714 36.6438 48.7782 36.6426 75.6905 GPRESSURE: 1681000 99.5912 -23.4953 23.48 -46.7674 -55.6343 37.8751 -12.9921 31.1015 101.56 PRESSAVG: 1681000 22.9314 -23.9032 -2.35195 -23.9032 -32.5289 4.43145 -2.35191 4.43147 12.8941 GPRESSAVG: 1681000 22.6573 -24.177 -1.98289 -24.0629 -32.6065 4.01335 -2.05414 4.71215 13.0878 TIMING: 1681000 CPU: 4367.78, 0.00263394/step Wall: 4367.78, 0.00263394/step, 6.0866 hours remaining, 208.269531 MB of memory in use. ENERGY: 1681000 590.5299 1764.3216 1740.7192 100.2780 -211978.5508 18182.9965 0.0000 0.0000 34799.9389 -154799.7667 301.8031 -189599.7056 -154706.5964 300.9482 19.3609 48.5057 563161.2918 1.0988 1.0462 PRESSURE: 1682000 77.5666 -148.835 -5.34634 -148.835 23.7031 66.1181 -5.34668 66.1186 26.8595 GPRESSURE: 1682000 79.0217 -182.889 -23.1211 -151.386 62.1756 72.4133 -41.9095 18.4393 83.4973 PRESSAVG: 1682000 10.9914 -22.7295 -4.62593 -22.7296 -28.7826 6.09614 -4.62594 6.09614 35.8593 GPRESSAVG: 1682000 11.2523 -22.4879 -5.12573 -22.9472 -28.8775 6.08263 -4.09672 6.12563 35.561 TIMING: 1682000 CPU: 4370.35, 0.00256596/step Wall: 4370.35, 0.00256596/step, 5.92879 hours remaining, 208.523438 MB of memory in use. ENERGY: 1682000 622.9055 1829.3658 1725.3452 101.2060 -212173.1108 18310.2454 0.0000 0.0000 34678.8704 -154905.1726 300.7531 -189584.0430 -154814.4482 300.8433 42.7097 74.8982 562424.7271 6.0227 5.9786 PRESSURE: 1683000 -344.948 87.1176 17.8769 87.118 -241.111 -70.2076 17.8769 -70.2077 -99.1412 GPRESSURE: 1683000 -280.144 120.917 -15.8949 90.6972 -232.571 -22.1402 73.4041 4.2816 -79.9507 PRESSAVG: 1683000 24.3369 14.9385 5.13 14.9384 0.293969 -2.98043 5.13001 -2.98042 -15.603 GPRESSAVG: 1683000 24.4399 14.9008 5.07133 14.7809 0.0946714 -3.04009 5.04728 -2.36398 -15.5723 TIMING: 1683000 CPU: 4372.92, 0.00257062/step Wall: 4372.92, 0.00257062/step, 5.93885 hours remaining, 208.523438 MB of memory in use. ENERGY: 1683000 595.1623 1812.4874 1727.1773 99.2871 -211386.9031 17716.2131 0.0000 0.0000 34468.4255 -154968.1504 298.9281 -189436.5758 -154879.0557 300.7771 -228.4001 -197.5553 564232.0281 3.0093 2.9874 PRESSURE: 1684000 -60.4725 41.4028 3.66457 41.4021 -249.763 90.3759 3.66482 90.375 -107.357 GPRESSURE: 1684000 -17.1758 93.5696 20.7636 54.6133 -205.093 -1.63706 -77.9472 92.9429 -106.296 PRESSAVG: 1684000 11.891 6.53248 -2.80322 6.53254 -6.5071 25.8621 -2.80319 25.8621 1.64475 GPRESSAVG: 1684000 11.9417 6.19144 -2.84995 6.48058 -6.1525 25.955 -3.25065 25.3494 1.37663 TIMING: 1684000 CPU: 4375.49, 0.00257073/step Wall: 4375.49, 0.00257073/step, 5.93838 hours remaining, 208.523438 MB of memory in use. ENERGY: 1684000 626.1129 1793.4813 1733.9673 94.2114 -212137.9018 18075.0491 0.0000 0.0000 34702.8779 -155112.2017 300.9614 -189815.0796 -155016.1803 299.8480 -139.1976 -109.5217 562181.0861 2.3429 2.3886 LDB: ============= START OF LOAD BALANCING ============== 4379.42 LDB: ============== END OF LOAD BALANCING =============== 4379.42 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4379.42 LDB: ============= START OF LOAD BALANCING ============== 4379.68 LDB: Largest compute 5830 load 0.021442 is 17.9% of average load 0.119666 LDB: Average compute 0.001338 is 1.1% of average load 0.119666 LDB: TIME 4379.68 LOAD: AVG 0.119666 MAX 0.16139 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.527 MB LDB: TIME 4379.68 LOAD: AVG 0.119666 MAX 0.16139 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.547 MB LDB: TIME 4379.68 LOAD: AVG 0.119666 MAX 0.16139 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.547 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4379.69 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4379.69 PRESSURE: 1685000 -45.9239 -200.793 159.456 -200.794 -216.439 -13.0925 159.457 -13.0926 153.279 GPRESSURE: 1685000 -98.9255 -128.853 97.4887 -219.776 -88.5385 -23.1417 214.473 42.2952 180.593 PRESSAVG: 1685000 -44.4672 -2.55402 11.1449 -2.55401 12.4893 -2.20052 11.1449 -2.20052 -5.7404 GPRESSAVG: 1685000 -44.5249 -2.30251 10.7822 -2.82935 12.6998 -2.03808 11.4764 -2.03283 -5.76053 TIMING: 1685000 CPU: 4378.08, 0.00258956/step Wall: 4378.08, 0.00258956/step, 5.98117 hours remaining, 207.300781 MB of memory in use. ENERGY: 1685000 606.6352 1772.8997 1730.4598 110.0718 -212564.4379 18309.2979 0.0000 0.0000 34657.3411 -155377.7325 300.5664 -190035.0735 -155274.6771 299.6953 -36.3610 -2.2902 562461.6034 -12.5728 -12.5286 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1685000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1685000 WRITING COORDINATES TO RESTART FILE AT STEP 1685000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1685000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1686000 36.1612 -5.56437 82.6974 -5.56512 -58.4996 141.249 82.6977 141.249 260.514 GPRESSURE: 1686000 -0.258983 -61.2664 73.3597 58.1746 49.009 161.322 45.9581 141.465 292.363 PRESSAVG: 1686000 31.9492 -2.9516 10.8022 -2.95159 -1.06383 0.00406995 10.8022 0.00408233 7.15599 GPRESSAVG: 1686000 32.1546 -3.2251 11.204 -3.21312 -1.03954 0.357131 10.3164 -0.39944 6.91499 TIMING: 1686000 CPU: 4382.62, 0.00453732/step Wall: 4382.62, 0.00453732/step, 10.4787 hours remaining, 207.628906 MB of memory in use. ENERGY: 1686000 594.9287 1756.8229 1712.8360 98.6973 -212504.6577 18355.3143 0.0000 0.0000 34538.9602 -155447.0982 299.5398 -189986.0585 -155346.6635 299.0108 79.3920 113.7042 559845.0356 12.6804 12.6767 PRESSURE: 1687000 344.145 -164.114 57.2771 -164.114 -123.174 130.553 57.2767 130.554 114.456 GPRESSURE: 1687000 314.439 -171.061 14.2072 -212.518 -114.566 61.2701 134.837 177.778 223.931 PRESSAVG: 1687000 -29.4147 -5.34836 -4.60806 -5.34838 -3.06032 -8.7053 -4.60804 -8.70532 21.5488 GPRESSAVG: 1687000 -29.6743 -5.94598 -4.57945 -4.62969 -3.17039 -8.90779 -4.20644 -8.65362 21.8765 TIMING: 1687000 CPU: 4385.19, 0.00257582/step Wall: 4385.19, 0.00257582/step, 5.94799 hours remaining, 207.628906 MB of memory in use. ENERGY: 1687000 592.7855 1847.9017 1725.8054 104.2383 -212625.7349 18350.8067 0.0000 0.0000 34406.8391 -155597.3581 298.3940 -190004.1972 -155509.5854 298.9990 111.8087 141.2680 561182.6877 -3.6421 -3.6561 PRESSURE: 1688000 237.347 -2.96757 -21.294 -2.96714 203.074 116.083 -21.2952 116.084 -59.1086 GPRESSURE: 1688000 202.606 40.7493 3.0271 30.7269 225.602 169.72 -70.8291 89.0595 49.6845 PRESSAVG: 1688000 -21.9855 9.39928 -32.9804 9.3993 -24.6858 -5.28098 -32.9803 -5.28102 33.2662 GPRESSAVG: 1688000 -21.9572 9.88115 -33.0768 8.87004 -24.9269 -5.02508 -32.8849 -5.02651 33.3735 TIMING: 1688000 CPU: 4387.76, 0.00256779/step Wall: 4387.76, 0.00256779/step, 5.92874 hours remaining, 207.628906 MB of memory in use. ENERGY: 1688000 612.0486 1763.8027 1725.7667 96.9321 -212699.7029 18510.1934 0.0000 0.0000 34356.0385 -155634.9208 297.9534 -189990.9593 -155541.4276 298.7317 127.1041 159.2977 559838.9784 -4.4684 -4.5035 LDB: ============= START OF LOAD BALANCING ============== 4391.69 LDB: ============== END OF LOAD BALANCING =============== 4391.69 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4391.69 LDB: ============= START OF LOAD BALANCING ============== 4391.95 LDB: Largest compute 5830 load 0.020042 is 16.7% of average load 0.119701 LDB: Average compute 0.001338 is 1.1% of average load 0.119701 LDB: TIME 4391.95 LOAD: AVG 0.119701 MAX 0.163051 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.16 MB LDB: TIME 4391.95 LOAD: AVG 0.119701 MAX 0.163051 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.16 MB LDB: TIME 4391.95 LOAD: AVG 0.119701 MAX 0.163051 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.16 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4391.95 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4391.96 PRESSURE: 1689000 -130.23 -44.3792 111.484 -44.3796 -73.2132 34.4875 111.485 34.4885 -46.5273 GPRESSURE: 1689000 -165.488 -8.50082 113.208 -62.7113 6.77263 81.6074 76.1519 51.11 5.081 PRESSAVG: 1689000 2.17553 19.9011 5.87989 19.9011 3.43776 -12.1855 5.87986 -12.1855 3.80054 GPRESSAVG: 1689000 1.99569 19.7208 6.04322 20.0131 3.76089 -12.3346 5.96339 -12.0743 3.45859 TIMING: 1689000 CPU: 4390.35, 0.00258618/step Wall: 4390.35, 0.00258618/step, 5.97048 hours remaining, 206.160156 MB of memory in use. ENERGY: 1689000 573.8310 1808.1453 1710.7495 103.3550 -212195.2585 18198.7180 0.0000 0.0000 34573.5796 -155226.8801 299.8400 -189800.4597 -155129.5610 299.0325 -83.3235 -51.2113 563157.2232 3.1379 3.0717 PRESSURE: 1690000 64.2576 -225.794 22.6015 -225.793 223.483 29.9151 22.6009 29.9147 -46.2616 GPRESSURE: 1690000 100.17 -219.312 58.378 -173.918 257.012 77.6262 0.611231 -7.16623 -21.1448 PRESSAVG: 1690000 -24.201 -1.80543 -6.71121 -1.80541 -23.8348 7.38119 -6.71121 7.38123 43.5372 GPRESSAVG: 1690000 -24.2896 -1.90821 -6.66779 -1.86414 -23.8642 7.19222 -6.77073 7.24776 43.5221 TIMING: 1690000 CPU: 4392.93, 0.00257778/step Wall: 4392.93, 0.00257778/step, 5.95038 hours remaining, 206.363281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1690000 599.5372 1775.4109 1703.5414 90.7792 -212209.5568 18232.5720 0.0000 0.0000 34573.6103 -155234.1059 299.8403 -189807.7162 -155136.0572 299.5476 80.4930 112.0123 561734.9312 -1.4995 -1.5439 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1690000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1690000 WRITING COORDINATES TO RESTART FILE AT STEP 1690000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1690000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1691000 -137.061 6.87448 70.6933 6.87422 52.2037 116.013 70.6939 116.011 -217.4 GPRESSURE: 1691000 -50.2289 19.0321 102.377 -7.16426 12.9336 144.132 25.8412 145.138 -173.802 PRESSAVG: 1691000 -8.55685 -16.0685 35.7202 -16.0685 7.06564 5.8038 35.7203 5.80385 6.48187 GPRESSAVG: 1691000 -8.559 -15.8399 35.2882 -16.5974 7.19198 5.95772 35.5246 5.80811 6.39981 TIMING: 1691000 CPU: 4395.56, 0.00263365/step Wall: 4395.56, 0.00263365/step, 6.07862 hours remaining, 206.363281 MB of memory in use. ENERGY: 1691000 594.4816 1792.0397 1711.9528 81.7900 -212255.1315 18098.4781 0.0000 0.0000 34724.0794 -155252.3099 301.1452 -189976.3893 -155161.3052 299.8270 -100.7526 -70.3659 561586.4510 1.6636 1.6776 PRESSURE: 1692000 -180.108 -133.542 -93.9279 -133.542 -183.945 75.8603 -93.9291 75.8604 -169.493 GPRESSURE: 1692000 -104.164 -220.211 -65.509 -18.0636 -137.497 68.0172 -181.923 90.0422 -189.579 PRESSAVG: 1692000 9.55313 -16.7717 12.3677 -16.7717 -4.3208 -45.9067 12.3678 -45.9067 -8.10707 GPRESSAVG: 1692000 9.69025 -17.1356 12.1448 -16.1622 -4.1502 -45.9826 12.3271 -46.1505 -8.1699 TIMING: 1692000 CPU: 4398.13, 0.00257155/step Wall: 4398.13, 0.00257155/step, 5.93457 hours remaining, 206.363281 MB of memory in use. ENERGY: 1692000 619.3830 1794.3049 1721.3187 101.5027 -212327.5096 18210.7420 0.0000 0.0000 34481.7765 -155398.4817 299.0438 -189880.2582 -155302.0622 299.2605 -177.8488 -143.7465 560889.9589 -0.9582 -0.8766 LDB: ============= START OF LOAD BALANCING ============== 4402.06 LDB: ============== END OF LOAD BALANCING =============== 4402.06 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4402.06 LDB: ============= START OF LOAD BALANCING ============== 4402.32 LDB: Largest compute 5830 load 0.021525 is 18.0% of average load 0.119664 LDB: Average compute 0.001339 is 1.1% of average load 0.119664 LDB: TIME 4402.32 LOAD: AVG 0.119664 MAX 0.164871 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.441 MB LDB: TIME 4402.32 LOAD: AVG 0.119664 MAX 0.164871 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.441 MB LDB: TIME 4402.32 LOAD: AVG 0.119664 MAX 0.164871 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.441 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4402.32 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4402.33 PRESSURE: 1693000 -71.6301 36.4018 -24.8396 36.4 -158.975 -217.561 -24.8396 -217.561 -219.728 GPRESSURE: 1693000 -58.1251 -3.91326 -42.7552 41.3795 -126.597 -143.804 20.8894 -175.685 -162.202 PRESSAVG: 1693000 15.925 -10.8218 -16.23 -10.8218 11.1848 25.9033 -16.23 25.9033 -9.88444 GPRESSAVG: 1693000 15.9696 -10.4207 -15.9568 -11.2458 10.9656 25.7258 -16.1909 26.6642 -9.71929 TIMING: 1693000 CPU: 4400.72, 0.00258769/step Wall: 4400.72, 0.00258769/step, 5.9711 hours remaining, 209.492188 MB of memory in use. ENERGY: 1693000 592.1299 1811.0342 1713.7372 104.3220 -212359.5775 18083.3173 0.0000 0.0000 34422.9248 -155632.1122 298.5335 -190055.0370 -155538.4840 298.9104 -150.1109 -115.6413 560960.0977 5.7418 5.7387 PRESSURE: 1694000 325.515 -17.0847 106.244 -17.0847 71.7806 -0.544637 106.244 -0.544843 203.427 GPRESSURE: 1694000 299.355 -137.735 53.3502 -51.4172 154.926 -0.466529 82.8897 0.212875 239.725 PRESSAVG: 1694000 38.7301 -2.95687 6.82063 -2.9569 -24.2473 11.5287 6.82068 11.5287 -11.1864 GPRESSAVG: 1694000 38.5432 -2.83306 6.87127 -2.74315 -24.0601 11.7936 6.54857 11.229 -11.2524 TIMING: 1694000 CPU: 4403.3, 0.00257766/step Wall: 4403.3, 0.00257766/step, 5.94723 hours remaining, 209.765625 MB of memory in use. ENERGY: 1694000 600.2469 1770.5696 1707.3541 88.9532 -212629.3624 18589.9973 0.0000 0.0000 34408.9524 -155463.2889 298.4123 -189872.2413 -155371.4057 299.2670 200.2406 231.3355 561087.6771 1.0988 1.0769 PRESSURE: 1695000 -345.018 -112.337 -14.564 -112.336 -256.909 -60.8334 -14.5642 -60.8337 -95.2568 GPRESSURE: 1695000 -279.416 -94.8691 -77.0242 -210.456 -231.086 -67.0302 -5.86631 -146.309 -88.794 PRESSAVG: 1695000 -14.3768 -25.9357 -37.4593 -25.9357 -0.50512 -6.90248 -37.4593 -6.90241 11.827 GPRESSAVG: 1695000 -14.4669 -26.1826 -37.6772 -25.8531 -0.389885 -6.74784 -37.248 -7.51752 11.9871 TIMING: 1695000 CPU: 4405.87, 0.00257598/step Wall: 4405.87, 0.00257598/step, 5.94264 hours remaining, 209.835938 MB of memory in use. ENERGY: 1695000 590.7503 1809.3988 1700.2650 85.7993 -211986.8117 17950.3979 0.0000 0.0000 34582.9511 -155267.2494 299.9213 -189850.2005 -155166.2441 299.2342 -232.3947 -199.7652 562392.8465 -1.0183 -0.9566 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1695000 WRITING VELOCITIES TO RESTART FILE AT STEP 1695000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1695000 WRITING COORDINATES TO RESTART FILE AT STEP 1695000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1696000 -139.787 -39.3024 -34.1238 -39.3031 -209.671 -26.7708 -34.1236 -26.7721 -327.157 GPRESSURE: 1696000 -124.257 -89.1933 -64.077 14.7861 -148.936 -37.9599 -50.2767 -27.2168 -305.23 PRESSAVG: 1696000 27.489 -15.6537 8.14869 -15.6537 -11.3441 -8.36346 8.14871 -8.36346 -13.0583 GPRESSAVG: 1696000 27.155 -15.9604 8.46498 -15.5663 -11.3095 -8.63091 7.72191 -7.66496 -12.9033 TIMING: 1696000 CPU: 4408.46, 0.00258492/step Wall: 4408.46, 0.00258492/step, 5.96256 hours remaining, 209.835938 MB of memory in use. ENERGY: 1696000 607.9207 1803.5603 1717.9127 106.6408 -211739.0629 17855.2144 0.0000 0.0000 34384.0369 -155263.7770 298.1962 -189647.8139 -155169.0403 299.6091 -225.5386 -192.8077 562924.4891 1.0289 0.9807 LDB: ============= START OF LOAD BALANCING ============== 4412.38 LDB: ============== END OF LOAD BALANCING =============== 4412.38 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4412.38 LDB: ============= START OF LOAD BALANCING ============== 4412.64 LDB: Largest compute 5840 load 0.021037 is 17.6% of average load 0.119617 LDB: Average compute 0.001345 is 1.1% of average load 0.119617 LDB: TIME 4412.64 LOAD: AVG 0.119617 MAX 0.161289 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.016 MB LDB: TIME 4412.64 LOAD: AVG 0.119617 MAX 0.161289 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.02 MB LDB: TIME 4412.64 LOAD: AVG 0.119617 MAX 0.161289 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.02 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4412.65 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4412.65 PRESSURE: 1697000 -444.706 -8.85643 94.249 -8.85668 -43.9229 82.9919 94.25 82.9931 -176.325 GPRESSURE: 1697000 -410.707 26.0145 109.2 -41.3976 -2.8842 27.0833 139.588 169.175 -151.694 PRESSAVG: 1697000 -2.27607 10.1332 18.2987 10.1332 37.279 8.7459 18.2987 8.74593 -14.367 GPRESSAVG: 1697000 -1.85793 10.1922 18.4592 10.0356 37.181 8.62771 18.6163 8.42977 -14.4974 TIMING: 1697000 CPU: 4411.04, 0.0025823/step Wall: 4411.04, 0.0025823/step, 5.95578 hours remaining, 206.402344 MB of memory in use. ENERGY: 1697000 616.2205 1767.1695 1709.0385 102.2971 -211984.3520 17906.4904 0.0000 0.0000 34795.3016 -155087.8345 301.7629 -189883.1361 -154993.7814 299.8461 -221.6515 -188.4285 563098.8153 6.8786 6.9419 PRESSURE: 1698000 176.04 -222.249 130.753 -222.249 12.258 -21.0837 130.754 -21.083 -36.5953 GPRESSURE: 1698000 186.093 -159.43 104.262 -221.366 29.0661 1.10562 112.878 -52.6967 41.5212 PRESSAVG: 1698000 -13.2711 0.0273669 -3.78954 0.0273609 7.20321 -29.2181 -3.78955 -29.2181 19.2092 GPRESSAVG: 1698000 -13.1189 0.78998 -3.60998 -0.220286 6.97135 -28.7776 -3.65114 -29.1415 19.3489 TIMING: 1698000 CPU: 4413.61, 0.0025691/step Wall: 4413.61, 0.0025691/step, 5.92462 hours remaining, 206.671875 MB of memory in use. ENERGY: 1698000 593.4632 1766.6793 1727.9863 110.0921 -212342.7407 18307.4850 0.0000 0.0000 34478.6285 -155358.4063 299.0165 -189837.0348 -155269.2890 299.6161 50.5675 85.5601 563476.3787 4.3805 4.4005 PRESSURE: 1699000 154.771 160.428 -62.2905 160.428 -184.142 62.3385 -62.2905 62.3396 -187.252 GPRESSURE: 1699000 169.926 66.9482 -94.8188 172.935 -103.881 113.86 -1.17677 85.904 -186.822 PRESSAVG: 1699000 -11.5033 17.525 -1.51909 17.525 1.62693 22.2012 -1.5191 22.2011 0.357981 GPRESSAVG: 1699000 -11.3475 17.0863 -1.74829 17.7813 1.54557 21.8175 -1.32948 22.3778 0.304301 TIMING: 1699000 CPU: 4416.18, 0.00257096/step Wall: 4416.18, 0.00257096/step, 5.92821 hours remaining, 206.671875 MB of memory in use. ENERGY: 1699000 604.3274 1792.5865 1714.8741 99.7823 -212110.8966 18103.1231 0.0000 0.0000 34558.1470 -155238.0563 299.7062 -189796.2033 -155147.3640 299.2009 -72.2075 -40.2593 561867.8975 -3.1728 -3.1659 PRESSURE: 1700000 -127.302 -41.8759 -150.008 -41.8752 -96.8376 -202.113 -150.008 -202.113 -154.799 GPRESSURE: 1700000 -86.372 -130.489 -72.7132 70.6793 -52.054 -203.377 -120.287 -132.662 -139.952 PRESSAVG: 1700000 21.2366 3.37295 26.9968 3.37297 -1.14674 1.73721 26.9968 1.73717 -16.7135 GPRESSAVG: 1700000 20.8285 2.92042 27.1688 3.58267 -0.920313 1.66686 26.9009 1.8631 -16.6248 TIMING: 1700000 CPU: 4418.75, 0.00256956/step Wall: 4418.75, 0.00256956/step, 5.92426 hours remaining, 206.671875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1700000 613.4516 1770.4899 1701.4601 111.0626 -212113.2918 18083.4615 0.0000 0.0000 34583.4001 -155249.9660 299.9252 -189833.3662 -155151.3978 299.5327 -126.3129 -92.7925 563247.1370 1.1254 1.0945 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1700000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1700000 WRITING COORDINATES TO RESTART FILE AT STEP 1700000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1700000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 4422.69 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 4422.69 LDB: =============== DONE WITH MIGRATION ================ 4422.69 LDB: ============= START OF LOAD BALANCING ============== 4422.95 LDB: Largest compute 5830 load 0.019478 is 16.3% of average load 0.119607 LDB: Average compute 0.001333 is 1.1% of average load 0.119607 LDB: TIME 4422.95 LOAD: AVG 0.119607 MAX 0.162873 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.238 MB LDB: TIME 4422.96 LOAD: AVG 0.119607 MAX 0.162873 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.375 MB LDB: TIME 4422.96 LOAD: AVG 0.119607 MAX 0.162873 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.375 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4422.96 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4422.96 PRESSURE: 1701000 -62.5814 13.421 92.3535 13.4213 -135.176 30.4306 92.3518 30.4294 -138.594 GPRESSURE: 1701000 10.7136 86.6075 176.502 -15.3734 -145.627 56.0647 40.8825 -78.799 -97.6696 PRESSAVG: 1701000 25.2185 -5.96559 1.40438 -5.96558 -61.016 34.5838 1.40437 34.5839 30.0006 GPRESSAVG: 1701000 25.2923 -5.28317 1.07234 -6.08028 -61.1373 34.4952 1.96376 34.5421 30.0007 TIMING: 1701000 CPU: 4421.35, 0.00260251/step Wall: 4421.35, 0.00260251/step, 5.99952 hours remaining, 206.523438 MB of memory in use. ENERGY: 1701000 586.2469 1804.1494 1714.1855 94.3554 -212422.5618 18082.6908 0.0000 0.0000 34594.6012 -155546.3326 300.0223 -190140.9338 -155444.5542 298.9415 -112.1171 -77.5275 561000.7899 -1.9323 -1.9481 PRESSURE: 1702000 94.2564 112.016 -63.4504 112.016 -79.5414 -48.6015 -63.4505 -48.6013 -50.4281 GPRESSURE: 1702000 92.279 121.698 -61.9179 94.3954 -37.742 -34.3656 -77.302 -51.1684 5.03505 PRESSAVG: 1702000 23.9247 -23.8571 -10.9117 -23.8571 -10.5035 -2.64785 -10.9117 -2.64784 7.42627 GPRESSAVG: 1702000 23.575 -23.9961 -10.7618 -23.9957 -10.6184 -2.22468 -11.8901 -3.13331 7.77323 TIMING: 1702000 CPU: 4423.92, 0.00257132/step Wall: 4423.92, 0.00257132/step, 5.92688 hours remaining, 206.746094 MB of memory in use. ENERGY: 1702000 616.1071 1798.0153 1675.6432 97.1142 -212379.7744 18355.5695 0.0000 0.0000 34541.0929 -155296.2321 299.5583 -189837.3250 -155207.4805 299.1289 -11.9044 19.8573 562609.6538 6.9491 6.9099 PRESSURE: 1703000 -168.404 19.4354 129.58 19.4347 105.064 2.69358 129.581 2.69312 211.015 GPRESSURE: 1703000 -256.331 49.9575 -0.839531 0.610868 213.97 55.2376 204.007 -34.2801 283.521 PRESSAVG: 1703000 -0.88417 9.72723 -16.7169 9.72718 -25.7799 -32.9365 -16.7169 -32.9365 22.3866 GPRESSAVG: 1703000 -0.809585 10.0328 -17.1005 9.71489 -25.9607 -33.2851 -16.133 -32.5382 22.2872 TIMING: 1703000 CPU: 4426.49, 0.0025687/step Wall: 4426.49, 0.0025687/step, 5.92014 hours remaining, 206.964844 MB of memory in use. ENERGY: 1703000 609.7653 1756.2864 1712.2701 107.6929 -212443.0120 18329.5398 0.0000 0.0000 34714.7785 -155212.6791 301.0646 -189927.4575 -155117.8348 299.6797 49.2249 80.3867 561396.0549 -1.4258 -1.4944 PRESSURE: 1704000 -229.861 43.9453 -174.444 43.9463 -112.478 186.161 -174.443 186.161 -116.581 GPRESSURE: 1704000 -165.659 96.4426 -204.665 55.1001 -119.517 251.818 -193.23 158.098 -62.1763 PRESSAVG: 1704000 1.96551 11.055 -0.362991 11.0551 5.11802 -35.136 -0.362982 -35.1361 -14.9237 GPRESSAVG: 1704000 2.33238 11.0311 0.248154 10.8091 5.34253 -35.0701 -0.597051 -35.2601 -15.2701 TIMING: 1704000 CPU: 4429.06, 0.00256509/step Wall: 4429.06, 0.00256509/step, 5.9111 hours remaining, 206.964844 MB of memory in use. ENERGY: 1704000 623.9568 1801.3274 1707.4090 101.7925 -212114.4970 17999.8687 0.0000 0.0000 34523.3856 -155356.7571 299.4047 -189880.1426 -155263.7098 299.4117 -152.9733 -115.7840 562883.9959 -2.6134 -2.5317 LDB: ============= START OF LOAD BALANCING ============== 4432.98 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 4432.98 LDB: =============== DONE WITH MIGRATION ================ 4432.98 LDB: ============= START OF LOAD BALANCING ============== 4433.24 LDB: Largest compute 5830 load 0.019562 is 16.3% of average load 0.119667 LDB: Average compute 0.001334 is 1.1% of average load 0.119667 LDB: TIME 4433.24 LOAD: AVG 0.119667 MAX 0.161356 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.68 MB LDB: TIME 4433.25 LOAD: AVG 0.119667 MAX 0.161356 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.68 MB LDB: TIME 4433.25 LOAD: AVG 0.119667 MAX 0.161356 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.68 MB LDB: ============== END OF LOAD BALANCING =============== 4433.25 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4433.25 PRESSURE: 1705000 -86.2109 193.055 -49.6255 193.055 53.652 0.530426 -49.6253 0.531278 -116.007 GPRESSURE: 1705000 -84.7988 299.882 -90.851 167.279 151.059 110.697 -3.3136 -53.8273 -130.53 PRESSAVG: 1705000 -7.59713 14.4157 -33.5989 14.4157 -5.57926 6.89143 -33.5989 6.89135 14.5107 GPRESSAVG: 1705000 -7.58448 13.9428 -34.1971 15.2252 -5.65274 6.63424 -33.0121 7.00718 14.6461 TIMING: 1705000 CPU: 4431.64, 0.00258546/step Wall: 4431.64, 0.00258546/step, 5.95733 hours remaining, 207.183594 MB of memory in use. ENERGY: 1705000 620.5021 1785.9949 1725.5522 112.4821 -212667.6753 18459.0797 0.0000 0.0000 34554.7586 -155409.3056 299.6768 -189964.0642 -155309.5303 299.1216 -49.5219 -21.4232 563271.6671 0.4448 0.4696 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1705000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1705000 WRITING COORDINATES TO RESTART FILE AT STEP 1705000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1705000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1706000 95.8684 37.9977 -254.254 37.9982 -53.785 -73.647 -254.253 -73.6453 -109.625 GPRESSURE: 1706000 96.9237 163.388 -227.263 -41.8793 45.0596 -88.9715 -209.312 -27.9654 -117.656 PRESSAVG: 1706000 -1.37925 9.74712 -3.51896 9.74717 18.1885 -20.2116 -3.51893 -20.2115 -19.2534 GPRESSAVG: 1706000 -1.67131 10.1882 -3.01602 9.26572 18.5259 -19.7174 -3.81293 -20.882 -19.3724 TIMING: 1706000 CPU: 4434.3, 0.00265425/step Wall: 4434.3, 0.00265425/step, 6.11509 hours remaining, 207.511719 MB of memory in use. ENERGY: 1706000 624.2218 1815.5838 1708.4028 99.1870 -212508.4364 18346.6579 0.0000 0.0000 34677.6057 -155236.7773 300.7422 -189914.3830 -155139.9889 299.3079 -22.5140 8.1092 562072.3984 -0.8147 -0.8393 PRESSURE: 1707000 0.247173 -35.7345 89.6342 -35.7345 -264.08 149.067 89.6345 149.068 -441.817 GPRESSURE: 1707000 37.42 -54.6094 29.8623 -77.025 -255.686 159.252 30.5346 97.5957 -390.657 PRESSAVG: 1707000 -1.80254 -36.5703 21.3898 -36.5703 2.59441 -26.2712 21.3898 -26.2712 -0.207799 GPRESSAVG: 1707000 -1.1616 -36.7833 21.0614 -36.1865 2.34831 -26.4112 21.5338 -26.0647 -0.472149 TIMING: 1707000 CPU: 4436.87, 0.00257208/step Wall: 4436.87, 0.00257208/step, 5.92506 hours remaining, 207.511719 MB of memory in use. ENERGY: 1707000 604.7454 1763.2910 1733.2580 108.2948 -212012.9416 17980.8784 0.0000 0.0000 34607.2673 -155215.2067 300.1322 -189822.4740 -155128.2850 299.5301 -235.2164 -202.9744 562177.6523 0.1947 0.2382 PRESSURE: 1708000 -103.273 59.7878 -53.707 59.789 -239.507 19.7546 -53.7083 19.7552 220.92 GPRESSURE: 1708000 -114.016 69.0556 55.9679 2.9977 -169.302 -8.87759 -152.941 -28.6663 273.654 PRESSAVG: 1708000 52.4338 16.295 -0.868947 16.295 -57.5027 16.9884 -0.868921 16.9884 5.75936 GPRESSAVG: 1708000 52.0051 16.5646 -0.771473 16.1633 -57.4383 16.9709 -1.05171 16.9403 5.94336 TIMING: 1708000 CPU: 4439.44, 0.00256749/step Wall: 4439.44, 0.00256749/step, 5.91378 hours remaining, 207.511719 MB of memory in use. ENERGY: 1708000 583.3194 1823.1968 1730.2747 108.9164 -212336.7520 18274.0956 0.0000 0.0000 34515.5372 -155301.4120 299.3366 -189816.9492 -155201.6834 299.4453 -40.6203 -3.2214 561826.3388 0.2302 0.1701 LDB: ============= START OF LOAD BALANCING ============== 4443.36 LDB: ============== END OF LOAD BALANCING =============== 4443.36 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4443.36 LDB: ============= START OF LOAD BALANCING ============== 4443.62 LDB: Largest compute 5840 load 0.019968 is 16.7% of average load 0.119652 LDB: Average compute 0.001335 is 1.1% of average load 0.119652 LDB: TIME 4443.62 LOAD: AVG 0.119652 MAX 0.160752 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.414 MB LDB: TIME 4443.62 LOAD: AVG 0.119652 MAX 0.160752 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.484 MB LDB: TIME 4443.62 LOAD: AVG 0.119652 MAX 0.160752 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.484 MB LDB: ============== END OF LOAD BALANCING =============== 4443.62 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4443.63 PRESSURE: 1709000 -293.588 25.1399 31.481 25.1407 -115.345 35.7744 31.4821 35.7742 -304.081 GPRESSURE: 1709000 -237.918 -15.1395 70.9216 -40.1532 -96.0321 24.3607 -16.2714 -82.324 -294.946 PRESSAVG: 1709000 28.4192 15.015 -8.01448 15.015 -27.3929 0.122209 -8.01444 0.122249 7.02815 GPRESSAVG: 1709000 28.5949 14.8951 -7.75223 15.2385 -27.6409 -0.14782 -8.14136 0.372718 7.065 TIMING: 1709000 CPU: 4442.02, 0.00258097/step Wall: 4442.02, 0.00258097/step, 5.94411 hours remaining, 207.183594 MB of memory in use. ENERGY: 1709000 609.9596 1798.8212 1698.8857 100.4975 -211530.7200 17728.2232 0.0000 0.0000 34622.3440 -154971.9889 300.2629 -189594.3329 -154873.6942 299.9152 -237.6715 -209.6319 561724.4675 2.6848 2.6730 PRESSURE: 1710000 79.3271 109.018 -26.2925 109.018 -221.284 156.291 -26.2938 156.29 -46.6448 GPRESSURE: 1710000 108.651 91.8333 -63.5634 98.6431 -235.811 180.679 -31.9871 82.1726 27.6075 PRESSAVG: 1710000 21.9266 -12.6208 -5.53751 -12.6208 -17.2583 -10.386 -5.53753 -10.386 1.24945 GPRESSAVG: 1710000 21.6734 -12.8343 -5.25877 -12.8384 -17.0871 -10.1546 -5.29949 -10.2263 1.31734 TIMING: 1710000 CPU: 4444.59, 0.0025721/step Wall: 4444.59, 0.0025721/step, 5.92297 hours remaining, 207.386719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1710000 575.8350 1773.3057 1724.4263 111.8600 -212177.1293 18130.5500 0.0000 0.0000 34744.9244 -155116.2280 301.3260 -189861.1524 -155019.9823 299.3954 -62.8674 -33.1842 563479.3860 1.9726 1.9679 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1710000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1710000 WRITING COORDINATES TO RESTART FILE AT STEP 1710000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1710000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1711000 134.212 50.9314 -179.423 50.9309 59.0414 132.008 -179.424 132.01 -65.5804 GPRESSURE: 1711000 166.842 23.4696 -178.197 112.697 116.213 141.535 -163.751 58.4019 -54.0372 PRESSAVG: 1711000 11.7171 30.4106 -1.62011 30.4105 -9.00394 0.6133 -1.62014 0.613267 -1.02661 GPRESSAVG: 1711000 11.8182 31.1512 -1.69913 30.3889 -8.71952 0.6986 -1.78621 0.413867 -0.97255 TIMING: 1711000 CPU: 4447.18, 0.00258936/step Wall: 4447.18, 0.00258936/step, 5.962 hours remaining, 207.511719 MB of memory in use. ENERGY: 1711000 637.6678 1834.0633 1706.8796 92.4904 -212441.9189 18497.7391 0.0000 0.0000 34584.3118 -155088.7668 299.9331 -189673.0786 -154997.2567 299.5189 42.5577 76.3393 562279.4792 0.5622 0.7087 PRESSURE: 1712000 -210.668 94.8793 -112.556 94.8797 -37.2393 -58.952 -112.556 -58.9524 2.6367 GPRESSURE: 1712000 -180.539 91.8736 -88.0246 113.606 17.8736 19.3925 -114.784 -43.524 20.6419 PRESSAVG: 1712000 2.68409 12.6279 -5.78103 12.628 -15.5686 6.60932 -5.78105 6.60931 7.16014 GPRESSAVG: 1712000 2.68913 12.4655 -5.67138 12.6745 -15.6439 6.61012 -5.71873 6.70508 7.34197 TIMING: 1712000 CPU: 4449.75, 0.00257083/step Wall: 4449.75, 0.00257083/step, 5.91863 hours remaining, 207.511719 MB of memory in use. ENERGY: 1712000 637.8120 1792.6965 1738.2495 117.4110 -212297.0987 18216.2366 0.0000 0.0000 34655.1010 -155139.5921 300.5470 -189794.6931 -155042.0967 299.9811 -81.7567 -47.3412 560698.8009 -1.9081 -1.8709 LDB: ============= START OF LOAD BALANCING ============== 4453.68 LDB: ============== END OF LOAD BALANCING =============== 4453.68 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4453.68 LDB: ============= START OF LOAD BALANCING ============== 4453.94 LDB: Largest compute 5841 load 0.020293 is 17.0% of average load 0.119594 LDB: Average compute 0.001341 is 1.1% of average load 0.119594 LDB: TIME 4453.94 LOAD: AVG 0.119594 MAX 0.164225 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.98 MB LDB: TIME 4453.94 LOAD: AVG 0.119594 MAX 0.164225 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.188 MB LDB: TIME 4453.94 LOAD: AVG 0.119594 MAX 0.164225 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.188 MB LDB: ============== END OF LOAD BALANCING =============== 4453.94 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4453.95 PRESSURE: 1713000 -400.44 115.525 -25.1433 115.525 -59.8228 133.248 -25.1445 133.248 266.38 GPRESSURE: 1713000 -333.804 139.475 74.8651 25.4559 -79.3618 106.001 2.20581 181.358 320.777 PRESSAVG: 1713000 -35.8199 -36.0397 -29.9022 -36.0396 -19.3246 19.2523 -29.9022 19.2523 37.7357 GPRESSAVG: 1713000 -35.8825 -36.152 -30.2884 -35.9178 -19.1221 19.2141 -29.8941 18.8923 37.7517 TIMING: 1713000 CPU: 4452.34, 0.00258619/step Wall: 4452.34, 0.00258619/step, 5.95327 hours remaining, 206.929688 MB of memory in use. ENERGY: 1713000 591.7874 1835.6794 1699.7803 106.6398 -212136.6081 18100.5680 0.0000 0.0000 34447.0217 -155355.1314 298.7424 -189802.1531 -155258.8741 300.0434 -64.6274 -30.7963 562498.3439 -5.8030 -5.7510 PRESSURE: 1714000 -165.299 1.64819 64.5941 1.64915 -161.317 17.0759 64.5936 17.076 -211.433 GPRESSURE: 1714000 -107.739 44.6438 -23.3587 4.34313 -143.807 45.7809 114.319 27.4288 -188.074 PRESSAVG: 1714000 -20.537 -3.96026 2.96865 -3.96023 2.01258 24.239 2.96865 24.239 29.3667 GPRESSAVG: 1714000 -20.4285 -4.04324 3.07093 -3.80179 1.8385 24.226 3.08675 24.1165 29.2184 TIMING: 1714000 CPU: 4454.91, 0.00257072/step Wall: 4454.91, 0.00257072/step, 5.91695 hours remaining, 207.054688 MB of memory in use. ENERGY: 1714000 614.1211 1794.1809 1735.6007 102.2615 -212538.2841 18194.4192 0.0000 0.0000 34601.2511 -155496.4496 300.0800 -190097.7006 -155406.3397 298.4782 -179.3497 -146.5403 561208.0004 3.6141 3.5428 PRESSURE: 1715000 -125.984 -217.963 -34.53 -217.963 -161.005 71.848 -34.5288 71.8481 14.2046 GPRESSURE: 1715000 -83.6671 -142.915 -13.5712 -149.794 -169.843 35.4189 -3.65526 71.9225 66.6529 PRESSAVG: 1715000 12.5298 -21.7327 45.209 -21.7327 -5.88921 5.94349 45.209 5.94353 12.1727 GPRESSAVG: 1715000 12.4126 -21.69 45.2581 -21.5838 -5.93671 5.94579 45.2705 6.42898 12.1839 TIMING: 1715000 CPU: 4457.48, 0.00257163/step Wall: 4457.48, 0.00257163/step, 5.91831 hours remaining, 207.054688 MB of memory in use. ENERGY: 1715000 605.9085 1797.0981 1738.3545 97.6814 -211906.4968 18078.3878 0.0000 0.0000 34242.7933 -155346.2731 296.9713 -189589.0665 -155254.3571 299.6875 -90.9280 -62.2856 561982.5739 6.2711 6.2199 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1715000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1715000 WRITING COORDINATES TO RESTART FILE AT STEP 1715000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1715000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1716000 23.7321 -141.928 -103.907 -141.928 -159.209 61.5396 -103.907 61.5381 -180.791 GPRESSURE: 1716000 63.8776 -145.834 -84.2088 -148 -117.739 97.6579 -134.538 4.88543 -164.117 PRESSAVG: 1716000 15.545 -56.9773 -26.6658 -56.9772 -20.1048 41.1569 -26.6658 41.1569 15.5961 GPRESSAVG: 1716000 15.224 -57.1835 -26.3283 -57.3878 -20.0054 41.1736 -27.0655 41.3301 15.6583 TIMING: 1716000 CPU: 4460.07, 0.00259063/step Wall: 4460.07, 0.00259063/step, 5.96132 hours remaining, 207.179688 MB of memory in use. ENERGY: 1716000 589.5223 1757.7679 1712.5129 109.2879 -211724.9212 17883.3246 0.0000 0.0000 34489.2240 -155183.2817 299.1084 -189672.5057 -155090.8463 299.6938 -105.4228 -72.6596 561578.0107 3.6788 3.6256 LDB: ============= START OF LOAD BALANCING ============== 4464 LDB: ============== END OF LOAD BALANCING =============== 4464 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4464 LDB: ============= START OF LOAD BALANCING ============== 4464.26 LDB: Largest compute 5840 load 0.020140 is 16.8% of average load 0.119560 LDB: Average compute 0.001337 is 1.1% of average load 0.119560 LDB: TIME 4464.26 LOAD: AVG 0.11956 MAX 0.164017 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.102 MB LDB: TIME 4464.26 LOAD: AVG 0.11956 MAX 0.164017 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.102 MB LDB: TIME 4464.26 LOAD: AVG 0.11956 MAX 0.164017 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.102 MB LDB: ============== END OF LOAD BALANCING =============== 4464.26 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4464.27 PRESSURE: 1717000 22.9479 -42.3471 -34.4379 -42.3479 -128.57 66.4319 -34.4373 66.4319 9.45711 GPRESSURE: 1717000 25.4376 -18.48 -35.3323 -38.5351 -68.9482 51.359 -79.4785 87.1179 58.6551 PRESSAVG: 1717000 -25.2678 14.0855 -22.8994 14.0855 7.27474 -18.624 -22.8995 -18.624 17.3272 GPRESSAVG: 1717000 -25.1567 14.3197 -23.0484 14.1761 7.33573 -18.3357 -23.0466 -18.9584 17.1635 TIMING: 1717000 CPU: 4462.66, 0.00259351/step Wall: 4462.66, 0.00259351/step, 5.96725 hours remaining, 206.527344 MB of memory in use. ENERGY: 1717000 579.0181 1764.1512 1721.0116 95.7714 -212195.1141 18229.9573 0.0000 0.0000 34517.3375 -155287.8671 299.3523 -189805.2046 -155196.4113 299.3326 -32.0551 5.0481 562354.0347 -0.2220 -0.2191 PRESSURE: 1718000 32.2285 -24.5444 -17.496 -24.5442 -190.745 8.88887 -17.496 8.88948 -47.406 GPRESSURE: 1718000 79.9802 -44.8662 -25.1878 -108.919 -130.232 117.254 -64.7413 -78.3083 -53.1612 PRESSAVG: 1718000 1.45441 5.12761 -5.78741 5.12759 25.8344 -3.75475 -5.78741 -3.75473 -20.244 GPRESSAVG: 1718000 1.46573 4.58962 -5.85543 5.2225 25.3494 -3.83117 -5.62046 -3.65273 -20.1621 TIMING: 1718000 CPU: 4465.24, 0.00257518/step Wall: 4465.24, 0.00257518/step, 5.92435 hours remaining, 206.988281 MB of memory in use. ENERGY: 1718000 579.7704 1763.5442 1728.7612 108.5247 -212259.2588 18108.4934 0.0000 0.0000 34500.4276 -155469.7373 299.2056 -189970.1649 -155366.9301 299.2897 -68.6409 -34.4711 562431.9069 2.3483 2.2177 PRESSURE: 1719000 -27.3347 -156.431 32.9893 -156.43 -80.6222 317.07 32.9892 317.07 -215.748 GPRESSURE: 1719000 53.704 -158.318 106.125 -117.865 -70.3734 269.388 41.9925 381.262 -200.342 PRESSAVG: 1719000 -33.185 10.2179 0.794746 10.2179 -3.31469 -5.58683 0.794764 -5.58686 16.7497 GPRESSAVG: 1719000 -33.2653 10.927 0.708093 10.0878 -3.49294 -5.93106 0.482111 -5.33512 16.9018 TIMING: 1719000 CPU: 4467.81, 0.00257226/step Wall: 4467.81, 0.00257226/step, 5.91692 hours remaining, 206.988281 MB of memory in use. ENERGY: 1719000 588.0686 1785.8628 1692.9065 102.3934 -212553.1604 18287.7274 0.0000 0.0000 34264.5303 -155831.6714 297.1598 -190096.2017 -155743.1899 297.9658 -107.9017 -72.3371 564178.9048 -6.5833 -6.6188 PRESSURE: 1720000 -85.5961 -65.0668 -83.5003 -65.0669 -221.361 21.6804 -83.5001 21.6791 -93.6727 GPRESSURE: 1720000 -18.0068 -115.585 -54.1901 -4.97872 -220.574 122.594 -50.2414 -42.1459 -65.9857 PRESSAVG: 1720000 -12.0446 -18.7496 1.83092 -18.7497 -11.0114 -6.3191 1.83093 -6.31907 19.714 GPRESSAVG: 1720000 -11.8948 -19.0726 1.44076 -18.5316 -10.9837 -6.06894 2.04387 -6.68174 19.7663 TIMING: 1720000 CPU: 4470.38, 0.00256873/step Wall: 4470.38, 0.00256873/step, 5.90807 hours remaining, 206.988281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1720000 581.4546 1772.8449 1704.1853 106.6975 -212484.9533 18049.4385 0.0000 0.0000 34167.8967 -156102.4358 296.3217 -190270.3325 -156005.5399 297.7279 -133.5433 -101.5221 561312.9648 -1.1140 -1.0374 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1720000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1720000 WRITING COORDINATES TO RESTART FILE AT STEP 1720000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1720000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 4474.41 LDB: ============== END OF LOAD BALANCING =============== 4474.41 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4474.41 LDB: ============= START OF LOAD BALANCING ============== 4474.67 LDB: Largest compute 5840 load 0.019946 is 16.7% of average load 0.119682 LDB: Average compute 0.001338 is 1.1% of average load 0.119682 LDB: TIME 4474.67 LOAD: AVG 0.119682 MAX 0.162488 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.699 MB LDB: TIME 4474.67 LOAD: AVG 0.119682 MAX 0.162488 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.777 MB LDB: TIME 4474.67 LOAD: AVG 0.119682 MAX 0.162488 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.777 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4474.67 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4474.68 PRESSURE: 1721000 14.6484 -118.242 2.86824 -118.243 -41.0594 15.7749 2.86749 15.7751 -128.845 GPRESSURE: 1721000 45.5385 -71.0695 -23.8527 -102.069 -8.41736 -34.764 9.542 18.6925 -77.3264 PRESSAVG: 1721000 -4.9993 13.3646 18.328 13.3645 -11.344 -9.35041 18.328 -9.35034 16.7704 GPRESSAVG: 1721000 -5.1926 13.5061 18.9186 13.2388 -11.1402 -9.52294 18.2321 -9.43728 16.8839 TIMING: 1721000 CPU: 4473.07, 0.00269064/step Wall: 4473.07, 0.00269064/step, 6.18772 hours remaining, 207.000000 MB of memory in use. ENERGY: 1721000 632.4173 1829.5833 1717.4180 116.5204 -212387.5067 18159.1199 0.0000 0.0000 34344.7930 -155587.6548 297.8559 -189932.4478 -155499.2906 297.5565 -51.7520 -13.4017 560138.1785 0.1423 0.1837 PRESSURE: 1722000 171.743 52.0923 181.926 52.0922 -93.9763 37.4018 181.927 37.4039 133.12 GPRESSURE: 1722000 195.851 28.578 129.794 20.0867 -65.636 19.9234 246.667 68.8645 170.835 PRESSAVG: 1722000 21.4333 5.7713 1.38122 5.77125 -15.6759 14.5576 1.38121 14.5575 -16.0827 GPRESSAVG: 1722000 21.5948 5.70015 1.10814 5.39625 -15.9228 14.6207 1.16662 14.648 -16.0276 TIMING: 1722000 CPU: 4475.65, 0.00258053/step Wall: 4475.65, 0.00258053/step, 5.93378 hours remaining, 207.281250 MB of memory in use. ENERGY: 1722000 612.0926 1825.7211 1736.2160 105.3836 -212885.7922 18416.5641 0.0000 0.0000 34620.6456 -155569.1692 300.2482 -190189.8148 -155474.4626 298.6138 70.2955 100.3500 560607.5174 -3.4418 -3.4519 PRESSURE: 1723000 -152.585 35.0033 -176.557 35.0037 -141.139 -130.153 -176.557 -130.153 104.243 GPRESSURE: 1723000 -139.311 67.6636 -189.127 110.255 -32.9887 -190.32 -130.707 -153.498 74.6046 PRESSAVG: 1723000 -13.5955 -0.0960606 -7.49161 -0.0960798 7.85868 3.18455 -7.49161 3.18452 14.2388 GPRESSAVG: 1723000 -13.293 -0.117413 -8.01641 -0.0494119 7.90254 2.67453 -7.11998 3.07444 14.049 TIMING: 1723000 CPU: 4478.22, 0.00256835/step Wall: 4478.22, 0.00256835/step, 5.90507 hours remaining, 207.281250 MB of memory in use. ENERGY: 1723000 620.8855 1827.7761 1712.9419 95.5563 -212696.0008 18219.0543 0.0000 0.0000 34635.8632 -155583.9235 300.3802 -190219.7868 -155490.1529 298.6172 -63.1605 -32.5651 561041.7364 2.8340 2.8862 PRESSURE: 1724000 -8.68383 -32.7503 -97.0365 -32.7497 -158.027 69.6213 -97.0367 69.6223 -20.4256 GPRESSURE: 1724000 42.9429 -23.1756 -188.324 16.0158 -130.952 -70.2844 -19.788 153.197 -3.72417 PRESSAVG: 1724000 22.9697 7.92432 -27.1234 7.92434 -32.9268 -27.5552 -27.1234 -27.5552 8.98629 GPRESSAVG: 1724000 22.8784 7.87556 -26.9795 7.99077 -32.8556 -27.3244 -27.0607 -27.2558 9.27524 TIMING: 1724000 CPU: 4480.78, 0.00256698/step Wall: 4480.78, 0.00256698/step, 5.9012 hours remaining, 207.281250 MB of memory in use. ENERGY: 1724000 600.1828 1749.2999 1750.2109 103.1967 -212508.3052 18206.8726 0.0000 0.0000 34400.7793 -155697.7631 298.3414 -190098.5424 -155603.4291 297.9708 -62.3788 -30.5779 561114.5388 -0.3236 -0.2340 LDB: ============= START OF LOAD BALANCING ============== 4484.71 LDB: ============== END OF LOAD BALANCING =============== 4484.71 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4484.71 LDB: ============= START OF LOAD BALANCING ============== 4484.98 LDB: Largest compute 5840 load 0.019275 is 16.1% of average load 0.119606 LDB: Average compute 0.001336 is 1.1% of average load 0.119606 LDB: TIME 4484.98 LOAD: AVG 0.119606 MAX 0.166459 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.633 MB LDB: TIME 4484.98 LOAD: AVG 0.119606 MAX 0.166459 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.711 MB LDB: TIME 4484.98 LOAD: AVG 0.119606 MAX 0.166459 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.711 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4484.98 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4484.99 PRESSURE: 1725000 -344.74 -137.632 -56.5911 -137.631 -53.6382 -26.4057 -56.5897 -26.4039 -72.7892 GPRESSURE: 1725000 -270.042 -108.95 -93.3601 -137.965 -10.6049 54.0859 20.0301 -64.7764 -86.4042 PRESSAVG: 1725000 3.07123 -0.976389 -31.3777 -0.9764 -13.258 26.0107 -31.3777 26.0108 11.7706 GPRESSAVG: 1725000 3.25826 -0.827504 -31.4141 -0.823281 -13.1219 26.039 -31.5345 25.6838 11.3709 TIMING: 1725000 CPU: 4483.38, 0.00259543/step Wall: 4483.38, 0.00259543/step, 5.96588 hours remaining, 207.308594 MB of memory in use. ENERGY: 1725000 555.5199 1796.8762 1749.8170 120.2085 -212095.2030 17942.0793 0.0000 0.0000 34476.8963 -155453.8060 299.0015 -189930.7022 -155357.6278 298.8747 -157.0558 -122.3504 561735.5458 0.5279 0.5024 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1725000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1725000 WRITING COORDINATES TO RESTART FILE AT STEP 1725000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1725000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1726000 147.066 72.1415 -45.3022 72.1406 17.6539 -56.2519 -45.3019 -56.2525 -18.0197 GPRESSURE: 1726000 161.416 73.4263 -89.4358 8.32612 98.284 -58.1079 1.35185 -6.18676 -22.2322 PRESSAVG: 1726000 -33.9827 0.0809967 -30.6347 0.0809706 20.3618 -8.87773 -30.6348 -8.87772 17.8469 GPRESSAVG: 1726000 -34.046 0.124051 -30.4116 -0.400052 20.1902 -9.17786 -30.9294 -8.60121 18.0367 TIMING: 1726000 CPU: 4487.91, 0.00452871/step Wall: 4487.91, 0.00452871/step, 10.4085 hours remaining, 207.636719 MB of memory in use. ENERGY: 1726000 589.6116 1825.0810 1701.4729 98.8588 -212253.9908 18167.5437 0.0000 0.0000 34279.2782 -155592.1447 297.2877 -189871.4229 -155499.5773 298.8252 48.9002 79.1559 561468.9527 1.4087 1.3936 PRESSURE: 1727000 184.312 88.3998 2.80214 88.3994 -1.09802 41.4442 2.80247 41.4455 -208.768 GPRESSURE: 1727000 196.181 9.68321 27.4681 135.145 -3.38949 84.5972 -46.4816 -67.4726 -110.457 PRESSAVG: 1727000 39.5613 -14.6206 -9.90575 -14.6206 -26.3106 5.68705 -9.90578 5.68705 3.52856 GPRESSAVG: 1727000 39.5841 -14.6808 -10.4008 -14.3308 -26.4672 6.07174 -9.20304 5.32392 3.79776 TIMING: 1727000 CPU: 4490.48, 0.00256791/step Wall: 4490.48, 0.00256791/step, 5.90121 hours remaining, 207.636719 MB of memory in use. ENERGY: 1727000 618.6642 1792.6958 1716.8713 104.4053 -212852.6629 18593.5008 0.0000 0.0000 34294.3519 -155732.1736 297.4184 -190026.5255 -155636.2266 299.1422 -8.5179 27.4449 563663.5425 5.5931 5.6382 PRESSURE: 1728000 54.4922 45.2202 47.2333 45.2215 26.0401 151.645 47.233 151.645 -188.669 GPRESSURE: 1728000 94.6884 66.5581 24.1503 75.4554 87.054 103.548 25.085 50.4064 -182.957 PRESSAVG: 1728000 54.3518 -9.03282 39.9866 -9.03279 -49.0506 24.0615 39.9866 24.0615 12.1241 GPRESSAVG: 1728000 54.3154 -9.38855 40.3372 -8.85799 -48.8236 23.6815 39.3128 24.1223 11.875 TIMING: 1728000 CPU: 4493.04, 0.00256639/step Wall: 4493.04, 0.00256639/step, 5.89699 hours remaining, 207.636719 MB of memory in use. ENERGY: 1728000 599.2198 1786.5226 1726.1480 107.7699 -212656.5331 18285.0198 0.0000 0.0000 34339.8191 -155812.0338 297.8127 -190151.8529 -155716.4564 297.9918 -36.0457 -0.4050 561514.7994 5.8084 5.7889 LDB: ============= START OF LOAD BALANCING ============== 4496.97 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 4496.97 LDB: =============== DONE WITH MIGRATION ================ 4496.97 LDB: ============= START OF LOAD BALANCING ============== 4497.23 LDB: Largest compute 5830 load 0.021340 is 17.8% of average load 0.119596 LDB: Average compute 0.001344 is 1.1% of average load 0.119596 LDB: TIME 4497.23 LOAD: AVG 0.119596 MAX 0.163912 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.719 MB LDB: TIME 4497.23 LOAD: AVG 0.119596 MAX 0.163912 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.719 MB LDB: TIME 4497.23 LOAD: AVG 0.119596 MAX 0.163912 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.719 MB LDB: ============== END OF LOAD BALANCING =============== 4497.24 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4497.24 PRESSURE: 1729000 207.912 73.4962 -88.1648 73.4983 -143.065 104.106 -88.1645 104.109 -163.028 GPRESSURE: 1729000 242.788 27.4856 -70.3853 86.4931 -102.989 189.373 -166.353 48.1369 -130.931 PRESSAVG: 1729000 -24.6508 5.51788 -17.759 5.51787 12.0295 -2.05537 -17.759 -2.05535 -4.21072 GPRESSAVG: 1729000 -24.8387 5.73538 -18.0124 5.02007 12.1451 -1.49928 -17.5351 -2.56607 -4.34385 TIMING: 1729000 CPU: 4495.64, 0.00259702/step Wall: 4495.64, 0.00259702/step, 5.96665 hours remaining, 207.242188 MB of memory in use. ENERGY: 1729000 609.3872 1818.6246 1693.4667 108.8189 -212320.9293 18082.9639 0.0000 0.0000 34535.5503 -155472.1177 299.5102 -190007.6680 -155381.7384 299.0400 -32.7268 2.9562 561803.3892 -5.6106 -5.6792 PRESSURE: 1730000 -272.547 -266.535 -112.405 -266.534 -291.17 -49.376 -112.405 -49.3758 -98.9737 GPRESSURE: 1730000 -220.606 -162.604 -127.514 -322.347 -198.557 79.9234 -90.5472 -141.439 -150.919 PRESSAVG: 1730000 9.59055 -17.1436 6.79547 -17.1436 -10.2391 -2.44118 6.79548 -2.44121 -14.755 GPRESSAVG: 1730000 9.70466 -17.2014 7.36734 -16.698 -10.4491 -1.88757 6.64265 -2.52143 -14.7135 TIMING: 1730000 CPU: 4498.22, 0.00258335/step Wall: 4498.22, 0.00258335/step, 5.93454 hours remaining, 207.753906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1730000 591.1782 1763.0915 1710.0833 101.2616 -212011.3468 17950.0436 0.0000 0.0000 34560.3853 -155335.3032 299.7256 -189895.6885 -155239.9675 299.0875 -220.8968 -190.0276 563398.9716 -5.1345 -5.1527 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1730000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1730000 WRITING COORDINATES TO RESTART FILE AT STEP 1730000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1730000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1731000 -24.264 25.9355 15.3649 25.9353 -17.1571 100.04 15.3645 100.041 -141.036 GPRESSURE: 1731000 17.4603 126.513 -15.8751 1.7119 -1.26807 135.4 17.0587 59.7558 -89.7963 PRESSAVG: 1731000 -5.27828 -21.3091 12.5402 -21.3091 15.7824 9.97043 12.5402 9.9704 -16.0325 GPRESSAVG: 1731000 -5.17392 -21.3637 11.927 -21.5535 15.7842 9.55832 12.7058 10.5927 -16.0814 TIMING: 1731000 CPU: 4500.82, 0.00259509/step Wall: 4500.82, 0.00259509/step, 5.96079 hours remaining, 207.753906 MB of memory in use. ENERGY: 1731000 612.2078 1827.0961 1738.8924 99.3225 -212658.7230 18270.2188 0.0000 0.0000 34667.4053 -155443.5800 300.6537 -190110.9853 -155351.5953 299.7262 -60.8190 -24.5347 561023.9127 -1.8428 -1.8237 PRESSURE: 1732000 136.244 193.521 10.6081 193.521 171.007 -125.658 10.6071 -125.659 103.456 GPRESSURE: 1732000 187.99 138.364 42.3211 271.408 211.967 -226.884 72.3213 -0.640628 102.203 PRESSAVG: 1732000 -10.1149 2.36953 -21.2971 2.36953 30.0768 -4.92008 -21.2971 -4.92006 -6.81864 GPRESSAVG: 1732000 -10.0397 2.23237 -21.5938 2.80377 29.9717 -5.17683 -21.3385 -5.23332 -7.14835 TIMING: 1732000 CPU: 4503.39, 0.00256749/step Wall: 4503.39, 0.00256749/step, 5.89666 hours remaining, 207.753906 MB of memory in use. ENERGY: 1732000 634.2380 1799.7403 1729.3868 112.6480 -212407.9873 18415.0312 0.0000 0.0000 34135.3969 -155581.5461 296.0399 -189716.9430 -155495.1949 299.0273 136.9023 167.3868 561102.1038 4.3811 4.2612 LDB: ============= START OF LOAD BALANCING ============== 4507.31 LDB: ============== END OF LOAD BALANCING =============== 4507.31 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4507.31 LDB: ============= START OF LOAD BALANCING ============== 4507.57 LDB: Largest compute 5830 load 0.022497 is 18.8% of average load 0.119693 LDB: Average compute 0.001342 is 1.1% of average load 0.119693 LDB: TIME 4507.57 LOAD: AVG 0.119693 MAX 0.160728 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.77 MB LDB: TIME 4507.57 LOAD: AVG 0.119693 MAX 0.160728 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.84 MB LDB: TIME 4507.57 LOAD: AVG 0.119693 MAX 0.160728 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.84 MB LDB: ============== END OF LOAD BALANCING =============== 4507.58 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4507.58 PRESSURE: 1733000 -34.6176 -2.94104 86.9834 -2.94169 34.0872 75.1057 86.9836 75.106 -216.627 GPRESSURE: 1733000 -56.885 -9.12533 90.5657 17.3038 112.21 20.991 115.578 13.8941 -176.783 PRESSAVG: 1733000 35.3643 -4.41346 9.35399 -4.41347 8.17976 3.65399 9.354 3.65398 -28.3446 GPRESSAVG: 1733000 35.0751 -4.21591 9.7282 -4.44971 8.06575 3.57454 9.56186 3.9774 -28.0538 TIMING: 1733000 CPU: 4505.97, 0.00258606/step Wall: 4505.97, 0.00258606/step, 5.93861 hours remaining, 206.875000 MB of memory in use. ENERGY: 1733000 575.0584 1835.5823 1700.9951 95.5601 -212130.2536 18111.5505 0.0000 0.0000 34346.5779 -155464.9293 297.8713 -189811.5072 -155370.3491 299.0887 -72.3858 -40.4859 560921.3680 5.0665 5.0290 PRESSURE: 1734000 -26.9959 -5.67532 -63.8122 -5.67394 -92.2944 75.0858 -63.8126 75.0858 -109.9 GPRESSURE: 1734000 37.3299 -55.7327 -130.304 -8.51124 -50.8205 80.3856 -118.855 72.491 -114.041 PRESSAVG: 1734000 -26.6606 1.50563 -5.7295 1.50566 3.84038 2.43167 -5.72953 2.43165 46.3046 GPRESSAVG: 1734000 -26.4954 1.24696 -5.81818 1.54022 4.04451 2.27267 -5.48131 2.40714 46.1128 TIMING: 1734000 CPU: 4508.54, 0.00257258/step Wall: 4508.54, 0.00257258/step, 5.90694 hours remaining, 207.281250 MB of memory in use. ENERGY: 1734000 600.8836 1795.6219 1711.1338 101.5922 -211657.8492 17980.6446 0.0000 0.0000 34451.4017 -155016.5715 298.7804 -189467.9732 -154912.8005 299.4885 -76.3968 -42.5106 564018.5124 7.8281 7.8873 PRESSURE: 1735000 -176.816 38.4412 -218.818 38.4413 -205.428 56.0714 -218.819 56.0719 94.4657 GPRESSURE: 1735000 -78.2803 67.1575 -244.948 7.63681 -160.247 38.4685 -238.969 54.2445 64.1921 PRESSAVG: 1735000 -0.58717 6.22835 17.6772 6.22836 0.533351 9.68703 17.6772 9.68701 6.25977 GPRESSAVG: 1735000 -0.456253 7.17755 17.7775 5.81033 0.593261 9.96354 17.7345 9.43863 6.32639 TIMING: 1735000 CPU: 4511.11, 0.00256699/step Wall: 4511.11, 0.00256699/step, 5.89337 hours remaining, 207.281250 MB of memory in use. ENERGY: 1735000 630.8125 1791.4256 1705.5515 109.3106 -212235.8258 18074.4213 0.0000 0.0000 34873.0250 -155051.2792 302.4370 -189924.3042 -154957.7486 300.3075 -95.9263 -58.1116 561635.0105 2.0686 2.1545 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1735000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1735000 WRITING COORDINATES TO RESTART FILE AT STEP 1735000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1735000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1736000 -145.909 92.2772 -16.7502 92.2776 -186.306 -71.3967 -16.7505 -71.3957 -367.065 GPRESSURE: 1736000 -121.725 17.0399 23.421 133.609 -186.951 28.3091 -71.1128 -57.3318 -288.799 PRESSAVG: 1736000 30.2496 -9.81319 -1.12952 -9.81316 4.35462 15.6635 -1.12954 15.6635 -31.1044 GPRESSAVG: 1736000 30.1119 -10.6955 -1.2206 -9.98083 4.339 15.5148 -1.29147 15.7948 -31.1651 TIMING: 1736000 CPU: 4513.8, 0.00268385/step Wall: 4513.8, 0.00268385/step, 6.16094 hours remaining, 207.281250 MB of memory in use. ENERGY: 1736000 583.4192 1752.6636 1718.8339 104.4452 -211738.2022 17788.2943 0.0000 0.0000 34422.7156 -155367.8305 298.5316 -189790.5461 -155278.4316 299.8289 -233.0933 -199.1583 564135.4862 1.1666 1.0953 LDB: ============= START OF LOAD BALANCING ============== 4517.72 LDB: ============== END OF LOAD BALANCING =============== 4517.72 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4517.72 LDB: ============= START OF LOAD BALANCING ============== 4517.98 LDB: Largest compute 5840 load 0.020948 is 17.5% of average load 0.119632 LDB: Average compute 0.001339 is 1.1% of average load 0.119632 LDB: TIME 4517.98 LOAD: AVG 0.119632 MAX 0.161452 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.441 MB LDB: TIME 4517.98 LOAD: AVG 0.119632 MAX 0.161452 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.516 MB LDB: TIME 4517.98 LOAD: AVG 0.119632 MAX 0.161452 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.516 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4517.98 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4517.99 PRESSURE: 1737000 -50.968 -40.3515 128.087 -40.3508 -42.9765 -76.4707 128.085 -76.4696 -269.617 GPRESSURE: 1737000 -20.4926 -11.8082 192.956 -50.1602 -22.8684 -103.912 150.068 -27.8919 -231.014 PRESSAVG: 1737000 -6.92574 -22.2214 -7.21954 -22.2214 2.59221 6.26701 -7.21952 6.26701 -0.56245 GPRESSAVG: 1737000 -6.66086 -22.2766 -7.32484 -21.9924 2.36495 6.19447 -7.38843 6.5178 -0.535922 TIMING: 1737000 CPU: 4516.38, 0.00258441/step Wall: 4516.38, 0.00258441/step, 5.93195 hours remaining, 208.609375 MB of memory in use. ENERGY: 1737000 609.1950 1745.3039 1701.6066 114.0905 -212051.2216 18117.8771 0.0000 0.0000 34565.5430 -155197.6055 299.7703 -189763.1485 -155095.0436 299.1300 -121.1871 -91.4583 563247.9007 -1.6320 -1.6106 PRESSURE: 1738000 58.9271 -22.6175 -208.305 -22.6179 220.41 105.937 -208.306 105.938 -63.6934 GPRESSURE: 1738000 57.563 30.5249 -110.052 -38.4906 296.034 81.1875 -228.53 80.3971 -38.8387 PRESSAVG: 1738000 0.268612 14.5497 2.89486 14.5497 19.1848 0.639688 2.89487 0.639702 -16.3738 GPRESSAVG: 1738000 0.231462 14.9882 3.33892 14.5106 19.3914 0.665829 2.78582 -0.0386368 -16.5636 TIMING: 1738000 CPU: 4518.95, 0.00257156/step Wall: 4518.95, 0.00257156/step, 5.90172 hours remaining, 208.851562 MB of memory in use. ENERGY: 1738000 582.5494 1836.0815 1744.2718 105.2200 -212106.4257 18224.9579 0.0000 0.0000 34578.3360 -155035.0090 299.8813 -189613.3451 -154945.7961 299.5809 71.8811 104.9194 560392.1492 1.0265 1.0198 PRESSURE: 1739000 37.4349 -19.6413 115.767 -19.6412 394.384 104.819 115.767 104.818 43.8177 GPRESSURE: 1739000 87.1996 -33.9613 -11.0469 42.8451 373.587 151.15 205.498 64.8811 119.819 PRESSAVG: 1739000 32.8743 -13.9685 20.0392 -13.9685 24.594 33.7675 20.0392 33.7675 -28.986 GPRESSAVG: 1739000 32.9003 -14.8159 19.3784 -13.527 24.6798 33.7598 20.3338 33.7991 -29.1166 TIMING: 1739000 CPU: 4521.52, 0.00256647/step Wall: 4521.52, 0.00256647/step, 5.88934 hours remaining, 208.851562 MB of memory in use. ENERGY: 1739000 614.3873 1775.3087 1719.1246 84.0760 -212521.4339 18548.4991 0.0000 0.0000 34678.0666 -155101.9716 300.7462 -189780.0382 -155009.1388 300.1191 158.5456 193.5351 561723.7664 9.4941 9.4879 PRESSURE: 1740000 -23.9111 3.33372 87.7043 3.33376 39.52 -127.048 87.704 -127.048 86.6049 GPRESSURE: 1740000 -46.8787 -34.4564 45.243 -13.0856 105.638 -124.748 -6.88226 -159.191 147.851 PRESSAVG: 1740000 -26.4099 -19.1137 10.3102 -19.1137 37.6994 1.9845 10.3102 1.98452 -1.74806 GPRESSAVG: 1740000 -26.3581 -18.9656 10.6892 -19.3798 37.3271 2.01649 10.1496 1.94298 -1.67777 TIMING: 1740000 CPU: 4524.1, 0.00257778/step Wall: 4524.1, 0.00257778/step, 5.91458 hours remaining, 208.851562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1740000 586.2876 1762.8933 1728.7554 91.2333 -211844.0629 18089.5809 0.0000 0.0000 34439.6623 -155145.6501 298.6786 -189585.3123 -155057.0919 300.2663 34.0713 68.8700 560837.7305 3.1805 3.0971 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1740000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1740000 WRITING COORDINATES TO RESTART FILE AT STEP 1740000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1740000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 4528.04 LDB: ============== END OF LOAD BALANCING =============== 4528.04 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4528.04 LDB: ============= START OF LOAD BALANCING ============== 4528.3 LDB: Largest compute 5830 load 0.020109 is 16.8% of average load 0.119694 LDB: Average compute 0.001338 is 1.1% of average load 0.119694 LDB: TIME 4528.3 LOAD: AVG 0.119694 MAX 0.164694 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.387 MB LDB: TIME 4528.3 LOAD: AVG 0.119694 MAX 0.164694 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.461 MB LDB: TIME 4528.3 LOAD: AVG 0.119694 MAX 0.164694 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.461 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4528.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4528.31 PRESSURE: 1741000 -177.981 -41.2607 -82.443 -41.2603 -143.8 -108.996 -82.4427 -108.996 -138.03 GPRESSURE: 1741000 -134.742 92.2753 -62.6987 72.2749 -102.734 -69.6022 -54.0967 -200.42 -120.733 PRESSAVG: 1741000 -20.536 27.1501 13.7158 27.1501 7.16689 -13.833 13.7158 -13.833 -0.281669 GPRESSAVG: 1741000 -20.5154 26.945 13.9233 27.5618 7.61829 -13.9118 13.5075 -13.7338 -0.7427 TIMING: 1741000 CPU: 4526.7, 0.0026034/step Wall: 4526.7, 0.0026034/step, 5.97263 hours remaining, 208.359375 MB of memory in use. ENERGY: 1741000 582.2665 1801.8241 1732.3138 108.3348 -211483.8657 17801.9418 0.0000 0.0000 34716.3379 -154740.8467 301.0781 -189457.1846 -154640.2217 300.4201 -153.2704 -119.4029 563176.1959 -4.5502 -4.5466 PRESSURE: 1742000 -115.401 142.693 132.535 142.692 -241.464 143.442 132.535 143.441 -154.691 GPRESSURE: 1742000 -88.0182 136.074 151.698 56.1661 -189.07 169.99 78.6201 105.208 -124.641 PRESSAVG: 1742000 6.291 -13.6673 5.96056 -13.6673 -5.09497 -16.2833 5.96058 -16.2833 -9.95746 GPRESSAVG: 1742000 6.08698 -13.1548 5.70228 -13.824 -5.16523 -16.1637 6.19131 -16.7808 -9.6699 TIMING: 1742000 CPU: 4529.27, 0.00256805/step Wall: 4529.27, 0.00256805/step, 5.89082 hours remaining, 208.562500 MB of memory in use. ENERGY: 1742000 614.8779 1772.1706 1732.2614 115.7695 -211921.3541 17978.3249 0.0000 0.0000 34654.5696 -155053.3801 300.5424 -189707.9497 -154953.9168 300.1391 -170.5185 -133.9098 562097.8503 -2.9205 -2.9160 PRESSURE: 1743000 -179.82 173.992 -48.5379 173.993 -105.952 -69.6655 -48.5378 -69.6639 43.19 GPRESSURE: 1743000 -135.612 47.3971 -26.4434 162.179 -53.426 -167.43 -56.1418 -4.99012 48.5252 PRESSAVG: 1743000 2.71787 -9.20905 32.0652 -9.20903 33.9894 29.0011 32.0651 29.0011 -24.582 GPRESSAVG: 1743000 2.49128 -9.44042 32.2736 -9.35044 34.362 28.9919 32.1475 29.7189 -24.7061 TIMING: 1743000 CPU: 4531.84, 0.00256949/step Wall: 4531.84, 0.00256949/step, 5.89341 hours remaining, 208.562500 MB of memory in use. ENERGY: 1743000 588.2215 1814.6243 1718.6420 101.6555 -211993.6720 17995.8682 0.0000 0.0000 34724.3345 -155050.3259 301.1474 -189774.6604 -154950.8273 299.7663 -80.8608 -46.8377 561435.6183 4.0418 4.0491 PRESSURE: 1744000 135.529 57.1985 -13.9725 57.1987 327.417 -30.5184 -13.9728 -30.5183 81.2686 GPRESSURE: 1744000 186.361 2.05356 29.7747 123.735 329.473 -23.4461 0.515055 20.665 124.767 PRESSAVG: 1744000 10.7971 20.4997 5.92382 20.4998 19.9704 5.74125 5.92382 5.74124 -18.0718 GPRESSAVG: 1744000 11.0152 20.1674 6.16892 20.6084 19.7075 5.73175 6.0508 5.15264 -17.9017 TIMING: 1744000 CPU: 4534.4, 0.00256799/step Wall: 4534.4, 0.00256799/step, 5.88926 hours remaining, 208.562500 MB of memory in use. ENERGY: 1744000 566.3282 1811.9116 1735.2220 105.4763 -212269.3334 18459.1144 0.0000 0.0000 34412.5648 -155178.7161 298.4436 -189591.2809 -155092.2285 299.8248 181.4051 213.5340 560464.7007 4.2319 4.2737 LDB: ============= START OF LOAD BALANCING ============== 4538.33 LDB: ============== END OF LOAD BALANCING =============== 4538.33 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4538.33 LDB: ============= START OF LOAD BALANCING ============== 4538.59 LDB: Largest compute 5841 load 0.020585 is 17.2% of average load 0.119607 LDB: Average compute 0.001341 is 1.1% of average load 0.119607 LDB: TIME 4538.59 LOAD: AVG 0.119607 MAX 0.160924 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.465 MB LDB: TIME 4538.59 LOAD: AVG 0.119607 MAX 0.160924 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.668 MB LDB: TIME 4538.59 LOAD: AVG 0.119607 MAX 0.160924 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.668 MB LDB: ============== END OF LOAD BALANCING =============== 4538.59 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4538.6 PRESSURE: 1745000 15.6375 -51.2324 123.95 -51.2329 65.1605 123.681 123.95 123.681 123.631 GPRESSURE: 1745000 125.381 -57.7279 96.8731 -65.3773 25.0914 94.0079 182.059 174.899 142.539 PRESSAVG: 1745000 -23.9901 -8.49301 -0.42591 -8.49302 9.55727 -14.7565 -0.425906 -14.7565 11.3095 GPRESSAVG: 1745000 -23.9206 -8.5511 -0.707709 -8.2923 9.54296 -14.6517 -1.05798 -14.722 11.1494 TIMING: 1745000 CPU: 4536.99, 0.00258102/step Wall: 4536.99, 0.00258102/step, 5.91842 hours remaining, 206.875000 MB of memory in use. ENERGY: 1745000 593.8038 1818.7792 1734.2780 105.6477 -212540.3731 18524.8088 0.0000 0.0000 34463.4003 -155299.6553 298.8845 -189763.0556 -155203.3709 298.9716 68.1429 97.6704 562770.2381 -1.0411 -1.0761 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1745000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1745000 WRITING COORDINATES TO RESTART FILE AT STEP 1745000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1745000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1746000 316.294 97.1294 8.64975 97.1301 133.635 -33.7882 8.65046 -33.7862 -178.702 GPRESSURE: 1746000 358.198 163.396 22.7522 41.6458 134.781 7.93531 70.3683 -67.6668 -119.966 PRESSAVG: 1746000 4.0803 -0.992458 -12.9186 -0.99245 3.488 4.85382 -12.9185 4.85387 -9.91373 GPRESSAVG: 1746000 4.15715 -0.588216 -13.266 -0.759178 3.43959 4.83955 -13.1452 4.79579 -9.81246 TIMING: 1746000 CPU: 4539.59, 0.00260033/step Wall: 4539.59, 0.00260033/step, 5.96198 hours remaining, 207.078125 MB of memory in use. ENERGY: 1746000 587.5651 1751.7328 1708.9346 106.2243 -212127.9717 18327.6242 0.0000 0.0000 34558.7155 -155087.1751 299.7111 -189645.8906 -154989.7280 299.6089 90.4087 124.3376 561367.0536 -0.7818 -0.7386 PRESSURE: 1747000 -20.4606 -100.043 47.3972 -100.043 -93.4835 -87.8662 47.398 -87.865 155.604 GPRESSURE: 1747000 48.5228 -93.2499 40.5525 -204.303 -52.981 -139.178 22.0894 5.21189 139.915 PRESSAVG: 1747000 4.59609 15.6923 10.825 15.6923 -30.6672 13.4643 10.825 13.4642 0.134662 GPRESSAVG: 1747000 4.3398 15.8412 10.6085 15.4845 -30.3934 13.3416 10.9193 13.6757 0.0155974 TIMING: 1747000 CPU: 4542.16, 0.00257411/step Wall: 4542.16, 0.00257411/step, 5.90115 hours remaining, 207.078125 MB of memory in use. ENERGY: 1747000 622.4661 1740.5873 1740.5133 82.6232 -211999.1338 18270.7775 0.0000 0.0000 34534.8658 -155007.3007 299.5043 -189542.1664 -154912.5387 299.7412 13.8867 45.1521 561045.9198 -8.6455 -8.6793 PRESSURE: 1748000 -316.845 -21.1158 84.189 -21.1163 65.7197 99.756 84.1885 99.7552 65.5673 GPRESSURE: 1748000 -239.861 28.1505 131.898 -29.1228 105.153 103.656 115.096 134.275 47.5169 PRESSAVG: 1748000 -5.57623 20.2721 -7.06366 20.2721 -12.9502 -15.824 -7.06368 -15.8241 17.3611 GPRESSAVG: 1748000 -5.4115 19.7148 -6.90105 20.7736 -13.0564 -15.9267 -6.79735 -15.7221 17.3266 TIMING: 1748000 CPU: 4544.73, 0.00256727/step Wall: 4544.73, 0.00256727/step, 5.88476 hours remaining, 207.078125 MB of memory in use. ENERGY: 1748000 606.2266 1789.7105 1732.9442 104.4530 -212277.5188 18024.9122 0.0000 0.0000 34682.4057 -155336.8665 300.7838 -190019.2722 -155242.8332 299.4386 -61.8528 -29.0639 562182.8792 -0.3884 -0.3804 LDB: ============= START OF LOAD BALANCING ============== 4548.66 LDB: ============== END OF LOAD BALANCING =============== 4548.66 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4548.66 LDB: ============= START OF LOAD BALANCING ============== 4548.92 LDB: Largest compute 5830 load 0.020423 is 17.1% of average load 0.119582 LDB: Average compute 0.001339 is 1.1% of average load 0.119582 LDB: TIME 4548.92 LOAD: AVG 0.119582 MAX 0.164591 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.598 MB LDB: TIME 4548.92 LOAD: AVG 0.119582 MAX 0.164591 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.801 MB LDB: TIME 4548.92 LOAD: AVG 0.119582 MAX 0.164591 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.801 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4548.92 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4548.93 PRESSURE: 1749000 -36.2046 -17.347 -153.481 -17.3478 -74.7019 25.9984 -153.482 25.9986 -411.256 GPRESSURE: 1749000 -44.8969 1.52172 -201.281 25.4282 -52.9114 10.6444 -166.776 61.6403 -315.528 PRESSAVG: 1749000 -13.3624 -12.4758 13.7352 -12.4758 46.9823 23.7478 13.7352 23.7478 -36.76 GPRESSAVG: 1749000 -13.5423 -11.9241 14.6297 -12.282 46.9684 23.7889 13.5513 23.7865 -36.8012 TIMING: 1749000 CPU: 4547.32, 0.00259307/step Wall: 4547.32, 0.00259307/step, 5.94318 hours remaining, 207.464844 MB of memory in use. ENERGY: 1749000 573.2845 1749.0844 1739.5167 104.5105 -212445.0284 18012.9471 0.0000 0.0000 34692.4493 -155573.2359 300.8709 -190265.6852 -155479.2191 298.9003 -174.0543 -137.7789 562691.7696 -1.0467 -1.1250 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1750000 WRITING COORDINATES TO RESTART FILE AT STEP 1750000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1750000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1750000 -273.443 139.331 -49.4097 139.331 -241.661 87.0371 -49.4103 87.037 49.5298 GPRESSURE: 1750000 -207.942 56.9285 -0.313828 149.584 -246.94 117.622 -23.1079 56.4311 87.4635 PRESSAVG: 1750000 29.3513 3.24108 -4.77102 3.24109 -14.0382 12.0087 -4.77102 12.0087 -0.00607087 GPRESSAVG: 1750000 29.2234 3.34133 -5.2237 3.04221 -14.0161 12.3295 -4.71386 11.483 0.00701514 TIMING: 1750000 CPU: 4549.98, 0.00266266/step Wall: 4549.98, 0.00266266/step, 6.10193 hours remaining, 207.589844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1750000 640.0520 1739.9718 1696.5994 103.4064 -212412.8146 18187.7403 0.0000 0.0000 34737.4655 -155307.5792 301.2613 -190045.0447 -155216.2743 299.3885 -155.1914 -122.4729 560315.7228 5.1023 5.0714 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1750000 PRESSURE: 1751000 -370.064 5.19648 47.7511 5.19702 -177.053 -47.4467 47.7524 -47.4463 68.3064 GPRESSURE: 1751000 -322.453 -1.98407 21.3619 53.6205 -128.748 21.448 75.0282 -114.013 69.6632 PRESSAVG: 1751000 -15.3404 4.77044 0.58181 4.77044 30.124 13.0486 0.581824 13.0486 -1.62435 GPRESSAVG: 1751000 -15.3897 5.04691 0.283613 4.35253 30.3422 12.8634 0.561858 13.4657 -1.73373 TIMING: 1751000 CPU: 4552.56, 0.00257954/step Wall: 4552.56, 0.00257954/step, 5.91073 hours remaining, 207.589844 MB of memory in use. ENERGY: 1751000 654.7794 1769.7523 1730.7570 86.1878 -212638.2188 18274.5442 0.0000 0.0000 34698.7163 -155423.4819 300.9253 -190122.1982 -155335.8009 299.4808 -159.6035 -127.1792 560246.3594 4.3864 4.4062 PRESSURE: 1752000 237.914 154.669 14.7744 154.668 69.046 12.8163 14.7745 12.8159 -124.361 GPRESSURE: 1752000 296.037 158.81 -79.3824 250.038 93.1913 25.4075 7.42857 -56.7582 -103.097 PRESSAVG: 1752000 4.16017 -3.816 -15.8088 -3.816 2.87109 -32.3145 -15.8088 -32.3145 -10.5699 GPRESSAVG: 1752000 4.2894 -3.96874 -16.287 -3.89251 2.68024 -32.5992 -15.3798 -32.2323 -10.5743 TIMING: 1752000 CPU: 4555.14, 0.00257756/step Wall: 4555.14, 0.00257756/step, 5.90547 hours remaining, 207.589844 MB of memory in use. ENERGY: 1752000 608.7805 1766.5691 1714.4738 113.9080 -212878.4356 18608.0126 0.0000 0.0000 34457.5534 -155609.1381 298.8338 -190066.6915 -155522.6876 299.1472 60.8661 95.3773 561842.9750 -1.1795 -1.2016 LDB: ============= START OF LOAD BALANCING ============== 4559.07 LDB: ============== END OF LOAD BALANCING =============== 4559.07 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4559.07 LDB: ============= START OF LOAD BALANCING ============== 4559.33 LDB: Largest compute 5840 load 0.022578 is 18.9% of average load 0.119593 LDB: Average compute 0.001336 is 1.1% of average load 0.119593 LDB: TIME 4559.33 LOAD: AVG 0.119593 MAX 0.164873 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.441 MB LDB: TIME 4559.33 LOAD: AVG 0.119593 MAX 0.164873 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.684 MB LDB: TIME 4559.33 LOAD: AVG 0.119593 MAX 0.164873 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.684 MB LDB: ============== END OF LOAD BALANCING =============== 4559.33 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4559.34 PRESSURE: 1753000 -95.4571 -55.6419 66.1048 -55.6421 88.8713 -48.5287 66.1051 -48.5293 -85.1375 GPRESSURE: 1753000 -48.276 -134.964 84.9486 28.2118 103.8 -121.699 -58.443 17.4535 -34.5329 PRESSAVG: 1753000 -17.3098 -10.4502 -15.5058 -10.4502 14.8211 -27.4423 -15.5058 -27.4424 1.21082 GPRESSAVG: 1753000 -17.3669 -10.7975 -14.7658 -10.2877 14.8122 -27.7469 -16.2022 -26.9203 1.16411 TIMING: 1753000 CPU: 4557.73, 0.00259338/step Wall: 4557.73, 0.00259338/step, 5.94101 hours remaining, 208.210938 MB of memory in use. ENERGY: 1753000 640.2489 1758.7567 1737.1512 100.8049 -212767.6655 18388.9705 0.0000 0.0000 34302.3734 -155839.3600 297.4880 -190141.7334 -155741.9111 298.2258 -30.5745 6.9969 561608.1573 -0.4260 -0.4635 PRESSURE: 1754000 234.773 -45.3081 27.1074 -45.3081 -306.283 -31.5719 27.1072 -31.5716 -0.294981 GPRESSURE: 1754000 298.699 -113.811 107.747 33.4377 -319.025 -34.2647 -44.6484 -73.5147 53.425 PRESSAVG: 1754000 19.75 3.03183 10.0082 3.0318 -8.95264 -11.2944 10.0082 -11.2944 0.505923 GPRESSAVG: 1754000 20.0848 2.3833 9.54721 3.26324 -8.81236 -11.4282 10.1453 -11.8366 0.224139 TIMING: 1754000 CPU: 4560.31, 0.00258122/step Wall: 4560.31, 0.00258122/step, 5.91244 hours remaining, 208.414062 MB of memory in use. ENERGY: 1754000 584.2152 1803.8166 1734.6697 104.4709 -212402.1214 18214.5359 0.0000 0.0000 34468.6208 -155491.7923 298.9298 -189960.4130 -155400.0064 298.7986 -23.9350 11.0332 561646.1159 3.7678 3.8322 PRESSURE: 1755000 87.7215 66.0771 -131.351 66.0771 -282.757 -40.0147 -131.353 -40.0141 -35.4494 GPRESSURE: 1755000 134.542 78.167 -99.7966 181.13 -208.11 -8.0343 -91.1706 -56.2068 -61.6301 PRESSAVG: 1755000 31.7594 15.3946 -3.72656 15.3947 -11.8199 -0.851918 -3.72659 -0.851905 -10.8832 GPRESSAVG: 1755000 31.6354 15.4872 -3.41578 15.6223 -11.8354 -0.403046 -3.29973 -1.47116 -11.1212 TIMING: 1755000 CPU: 4562.9, 0.0025816/step Wall: 4562.9, 0.0025816/step, 5.91259 hours remaining, 208.414062 MB of memory in use. ENERGY: 1755000 570.8231 1796.8576 1735.8334 108.3398 -211662.7438 17938.5789 0.0000 0.0000 34375.7221 -155136.5890 298.1241 -189512.3111 -155047.6182 298.9536 -76.8281 -45.0660 562434.2781 3.0188 2.8929 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1755000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1755000 WRITING COORDINATES TO RESTART FILE AT STEP 1755000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1755000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1756000 49.4974 0.930955 41.5831 0.931408 -50.9388 90.1222 41.5844 90.1218 121.097 GPRESSURE: 1756000 102.72 -49.1648 21.0695 49.9627 -44.726 37.494 79.2667 73.1688 147.616 PRESSAVG: 1756000 -21.7036 4.0836 -28.8862 4.08357 21.7673 1.31697 -28.8862 1.31697 4.10805 GPRESSAVG: 1756000 -21.7915 4.56749 -28.6631 4.0038 21.9487 1.04729 -29.1211 2.03016 4.01679 TIMING: 1756000 CPU: 4565.49, 0.00259008/step Wall: 4565.49, 0.00259008/step, 5.93128 hours remaining, 208.414062 MB of memory in use. ENERGY: 1756000 604.1732 1796.0129 1752.6106 115.6058 -212702.2032 18494.5601 0.0000 0.0000 34852.8070 -155086.4336 302.2616 -189939.2406 -154993.4482 300.0563 39.8853 68.5364 563059.1831 1.3906 1.3913 LDB: ============= START OF LOAD BALANCING ============== 4569.41 LDB: ============== END OF LOAD BALANCING =============== 4569.41 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4569.42 LDB: ============= START OF LOAD BALANCING ============== 4569.67 LDB: Largest compute 5840 load 0.021087 is 17.6% of average load 0.119618 LDB: Average compute 0.001332 is 1.1% of average load 0.119618 LDB: TIME 4569.68 LOAD: AVG 0.119618 MAX 0.162296 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.727 MB LDB: TIME 4569.68 LOAD: AVG 0.119618 MAX 0.162296 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.973 MB LDB: TIME 4569.68 LOAD: AVG 0.119618 MAX 0.162296 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.973 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4569.68 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4569.68 PRESSURE: 1757000 -187.644 48.9826 -42.8467 48.984 -83.5753 -138.546 -42.8459 -138.546 -204.955 GPRESSURE: 1757000 -131.076 40.4032 -10.6143 -23.614 -68.1576 -183.082 -91.6934 -79.9341 -173.834 PRESSAVG: 1757000 36.5369 20.5384 14.8218 20.5383 0.89544 9.26276 14.8219 9.26279 -17.6496 GPRESSAVG: 1757000 36.6599 20.626 15.1063 20.1274 0.646002 9.45624 14.6494 9.04053 -17.4258 TIMING: 1757000 CPU: 4568.07, 0.00258801/step Wall: 4568.07, 0.00258801/step, 5.92583 hours remaining, 211.324219 MB of memory in use. ENERGY: 1757000 610.1779 1824.6981 1747.6897 102.8858 -212099.2746 17929.1161 0.0000 0.0000 34281.5609 -155603.1460 297.3075 -189884.7069 -155501.1677 299.2969 -158.7248 -124.3558 562939.2013 6.5942 6.6267 PRESSURE: 1758000 -8.8166 -50.9535 -178.638 -50.9541 -132.727 -34.8458 -178.637 -34.8453 -52.2263 GPRESSURE: 1758000 52.181 -83.9865 -238.67 -108.109 -87.4639 -63.4445 -118.074 -0.0875317 -49.3492 PRESSAVG: 1758000 -27.6831 19.7723 4.71026 19.7724 -9.75997 -1.69125 4.71026 -1.69125 25.0653 GPRESSAVG: 1758000 -27.8907 19.5518 4.42875 20.1342 -9.78219 -1.79073 4.63944 -1.70062 25.2192 TIMING: 1758000 CPU: 4570.65, 0.00257769/step Wall: 4570.65, 0.00257769/step, 5.90148 hours remaining, 211.394531 MB of memory in use. ENERGY: 1758000 596.9987 1869.9057 1712.4015 110.3376 -212536.9170 18234.1690 0.0000 0.0000 34192.6140 -155820.4906 296.5361 -190013.1046 -155732.0890 298.3983 -64.5900 -28.2107 561072.9980 -4.1259 -4.1512 PRESSURE: 1759000 -111.977 55.3811 -46.3494 55.3808 -264.379 -41.487 -46.3485 -41.4867 -285.287 GPRESSURE: 1759000 -41.9582 50.4942 -26.6406 109.832 -286.953 -15.1946 -68.914 -39.2049 -242.502 PRESSAVG: 1759000 -6.35136 -2.90146 4.71387 -2.9015 5.03114 -10.7469 4.71381 -10.7468 12.396 GPRESSAVG: 1759000 -6.42589 -2.74559 4.3672 -3.14891 5.08428 -10.6928 4.89309 -10.9061 12.13 TIMING: 1759000 CPU: 4573.23, 0.00257753/step Wall: 4573.23, 0.00257753/step, 5.9004 hours remaining, 211.394531 MB of memory in use. ENERGY: 1759000 648.1808 1830.8071 1712.3665 107.6376 -212455.0235 18122.3416 0.0000 0.0000 34653.2323 -155380.4575 300.5308 -190033.6897 -155287.2360 298.8038 -220.5477 -190.4713 561678.1328 3.6919 3.5961 PRESSURE: 1760000 170.37 -57.8388 29.6466 -57.8394 -229.573 -165.724 29.646 -165.723 -113.79 GPRESSURE: 1760000 212.727 -39.8509 47.8454 -120.714 -220.249 -205.384 12.5853 -141.157 -63.5704 PRESSAVG: 1760000 -12.9491 15.696 -4.76416 15.696 11.5396 4.03509 -4.76412 4.03511 6.64502 GPRESSAVG: 1760000 -12.8298 15.743 -4.73078 15.6329 11.1733 4.13117 -4.97295 4.08278 6.97212 TIMING: 1760000 CPU: 4575.81, 0.0025835/step Wall: 4575.81, 0.0025835/step, 5.91335 hours remaining, 211.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1760000 625.4279 1747.6042 1720.2428 99.6626 -212147.4224 18037.5247 0.0000 0.0000 34494.3115 -155422.6488 299.1526 -189916.9603 -155329.2224 299.7260 -57.6644 -23.6977 559441.9463 1.7452 1.7719 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1760000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1760000 WRITING COORDINATES TO RESTART FILE AT STEP 1760000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1760000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 4579.76 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 4579.76 LDB: =============== DONE WITH MIGRATION ================ 4579.76 LDB: ============= START OF LOAD BALANCING ============== 4580.02 LDB: Largest compute 5840 load 0.022985 is 19.2% of average load 0.119539 LDB: Average compute 0.001334 is 1.1% of average load 0.119539 LDB: TIME 4580.02 LOAD: AVG 0.119539 MAX 0.164512 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.488 MB LDB: TIME 4580.02 LOAD: AVG 0.119539 MAX 0.164512 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.621 MB LDB: TIME 4580.02 LOAD: AVG 0.119539 MAX 0.164512 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.621 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4580.03 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4580.03 PRESSURE: 1761000 48.2633 -126.108 28.7983 -126.109 -373.087 49.6711 28.7981 49.6697 -51.9001 GPRESSURE: 1761000 33.3813 -43.821 75.9889 -85.6481 -318.294 105.882 17.177 48.6348 16.4645 PRESSAVG: 1761000 3.40742 9.55739 -17.791 9.55741 11.3869 -0.957477 -17.791 -0.957506 -21.1084 GPRESSAVG: 1761000 3.44184 9.68884 -17.9061 9.56569 11.7446 -1.10277 -17.5769 -0.82515 -21.451 TIMING: 1761000 CPU: 4578.43, 0.0026163/step Wall: 4578.43, 0.0026163/step, 5.98769 hours remaining, 208.308594 MB of memory in use. ENERGY: 1761000 597.2210 1787.8661 1744.0106 112.5089 -212069.9902 18053.6663 0.0000 0.0000 34508.0611 -155266.6561 299.2718 -189774.7172 -155177.6202 299.5919 -125.5746 -89.4828 561518.9473 -2.1047 -2.0882 PRESSURE: 1762000 -133.678 68.3057 4.39984 68.3049 -279.987 3.2228 4.40144 3.22378 -29.3789 GPRESSURE: 1762000 -82.2466 15.6554 -42.4333 64.356 -264.922 -33.1907 119.52 -17.5141 14.9233 PRESSAVG: 1762000 16.8897 2.60841 16.6645 2.6084 15.9575 7.12928 16.6645 7.12929 -6.58391 GPRESSAVG: 1762000 17.0638 2.54426 16.3862 2.53021 15.368 7.3483 16.8498 7.08534 -6.04277 TIMING: 1762000 CPU: 4581.01, 0.00258521/step Wall: 4581.01, 0.00258521/step, 5.91582 hours remaining, 208.511719 MB of memory in use. ENERGY: 1762000 617.6009 1762.5789 1709.4625 101.9751 -212187.3140 18187.5062 0.0000 0.0000 34371.1272 -155437.0633 298.0842 -189808.1905 -155341.7482 298.6910 -147.6813 -110.7486 561835.8643 8.7544 8.7964 PRESSURE: 1763000 -96.6279 -8.72122 76.4091 -8.72149 -217.053 -116.184 76.4109 -116.184 129.021 GPRESSURE: 1763000 -66.8318 42.7236 185.17 -90.8583 -191.999 -97.6945 105.494 -108.944 176.244 PRESSAVG: 1763000 18.952 8.68451 -9.29896 8.68455 -37.8979 -10.68 -9.29899 -10.6801 20.0157 GPRESSAVG: 1763000 18.8667 8.03939 -9.18363 9.00822 -37.6776 -10.7448 -9.0556 -10.8614 19.7161 TIMING: 1763000 CPU: 4583.6, 0.00258897/step Wall: 4583.6, 0.00258897/step, 5.9237 hours remaining, 208.511719 MB of memory in use. ENERGY: 1763000 588.5186 1754.6550 1707.8250 106.1180 -211850.5792 18094.5396 0.0000 0.0000 34519.3690 -155079.5539 299.3699 -189598.9229 -154984.8964 299.4493 -61.5534 -27.5290 563438.2916 0.3566 0.3018 PRESSURE: 1764000 84.5102 -59.896 39.2337 -59.8963 70.6787 42.5199 39.2337 42.5201 -52.3573 GPRESSURE: 1764000 105.132 -39.6412 10.1593 -46.7347 114.752 78.7969 77.9529 -4.65679 -18.3163 PRESSAVG: 1764000 14.5343 -0.196787 13.7681 -0.196774 -9.89578 16.7359 13.7681 16.7359 -5.75189 GPRESSAVG: 1764000 14.8338 0.233884 13.74 -0.086387 -9.99403 16.4041 13.997 16.8044 -5.85262 TIMING: 1764000 CPU: 4586.19, 0.0025828/step Wall: 4586.19, 0.0025828/step, 5.90888 hours remaining, 208.511719 MB of memory in use. ENERGY: 1764000 611.0668 1798.2766 1739.5888 91.1419 -212329.6660 18343.0643 0.0000 0.0000 34471.7911 -155274.7365 298.9572 -189746.5276 -155184.5352 299.4316 34.2772 67.1893 561353.5944 -0.3711 -0.3376 LDB: ============= START OF LOAD BALANCING ============== 4590.11 LDB: ============== END OF LOAD BALANCING =============== 4590.11 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4590.12 LDB: ============= START OF LOAD BALANCING ============== 4590.38 LDB: Largest compute 5840 load 0.025614 is 21.4% of average load 0.119594 LDB: Average compute 0.001332 is 1.1% of average load 0.119594 LDB: TIME 4590.38 LOAD: AVG 0.119594 MAX 0.164849 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.336 MB LDB: TIME 4590.38 LOAD: AVG 0.119594 MAX 0.164849 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.402 MB LDB: TIME 4590.38 LOAD: AVG 0.119594 MAX 0.164849 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.402 MB LDB: ============== END OF LOAD BALANCING =============== 4590.38 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4590.39 PRESSURE: 1765000 -132.435 17.0411 -40.0528 17.0422 -50.7197 -16.7091 -40.0522 -16.7102 -150.334 GPRESSURE: 1765000 -105.214 -15.656 -122.238 59.033 3.85919 -28.0196 1.60269 -35.0931 -132.673 PRESSAVG: 1765000 15.9511 0.615815 25.2362 0.615853 -30.2349 1.44825 25.2362 1.44825 13.5134 GPRESSAVG: 1765000 16.1093 0.692365 25.2215 0.793601 -30.1477 1.46524 25.1349 1.5889 13.2924 TIMING: 1765000 CPU: 4588.79, 0.00259906/step Wall: 4588.79, 0.00259906/step, 5.94534 hours remaining, 206.398438 MB of memory in use. ENERGY: 1765000 642.8609 1774.1251 1736.4526 94.3945 -212112.5192 18290.4775 0.0000 0.0000 34525.5884 -155048.6202 299.4238 -189574.2086 -154956.5361 299.9522 -111.1630 -78.0091 562951.7674 -0.2568 -0.2487 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1765000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1765000 WRITING COORDINATES TO RESTART FILE AT STEP 1765000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1765000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1766000 -115.312 -10.2144 54.2954 -10.2129 -145.523 43.7123 54.2964 43.7128 -443.708 GPRESSURE: 1766000 -52.591 -17.8715 12.9369 -21.4508 -155.214 44.6446 79.3249 131.56 -393.833 PRESSAVG: 1766000 -20.3147 -6.17824 -1.20389 -6.17827 2.49218 20.7261 -1.20388 20.7261 19.79 GPRESSAVG: 1766000 -20.5798 -6.08848 -1.33927 -6.09655 2.48506 20.8427 -1.13058 20.6946 20.0114 TIMING: 1766000 CPU: 4593.07, 0.00428335/step Wall: 4593.07, 0.00428335/step, 9.79698 hours remaining, 206.625000 MB of memory in use. ENERGY: 1766000 644.7802 1704.5704 1755.4740 101.5139 -212188.0308 17934.3567 0.0000 0.0000 34591.9794 -155455.3562 299.9996 -190047.3356 -155364.1457 298.8816 -234.8480 -200.5461 561669.4295 0.6558 0.6389 PRESSURE: 1767000 213.055 -10.4771 -150.091 -10.4765 -172.184 -22.132 -150.09 -22.1306 188.351 GPRESSURE: 1767000 206.173 6.43697 -199.227 -33.1915 -119.634 -3.96214 -133.524 -62.8122 242.547 PRESSAVG: 1767000 26.7177 -5.61992 -15.0144 -5.61991 -9.38264 4.85685 -15.0144 4.85691 -6.89418 GPRESSAVG: 1767000 26.6882 -5.64819 -14.9431 -6.0594 -9.46238 5.06175 -15.0356 4.49152 -6.7436 TIMING: 1767000 CPU: 4595.64, 0.00256832/step Wall: 4595.64, 0.00256832/step, 5.8736 hours remaining, 206.625000 MB of memory in use. ENERGY: 1767000 608.9127 1785.0548 1716.8510 108.7207 -212653.9236 18312.2067 0.0000 0.0000 34469.8949 -155652.2828 298.9408 -190122.1777 -155562.3082 298.6723 76.4070 109.6951 559409.6246 3.4803 3.4941 PRESSURE: 1768000 4.90289 -34.3851 42.2953 -34.3859 -68.806 138.283 42.2954 138.282 266.649 GPRESSURE: 1768000 -2.5986 -8.21469 30.8807 -103.444 62.2858 138.813 -1.08214 165.398 244.108 PRESSAVG: 1768000 25.1518 -3.87936 9.05314 -3.87934 -29.1517 1.92271 9.05313 1.92272 21.2097 GPRESSAVG: 1768000 25.145 -4.2243 8.73148 -3.83763 -28.9969 1.46459 8.93565 2.34521 21.0363 TIMING: 1768000 CPU: 4598.21, 0.00257066/step Wall: 4598.21, 0.00257066/step, 5.87824 hours remaining, 206.625000 MB of memory in use. ENERGY: 1768000 568.3818 1794.0793 1715.6637 98.7265 -213080.1790 18464.7010 0.0000 0.0000 34470.7333 -155967.8935 298.9481 -190438.6268 -155872.3197 298.2703 67.5821 101.2650 560287.3141 5.7366 5.7281 LDB: ============= START OF LOAD BALANCING ============== 4602.13 LDB: ============== END OF LOAD BALANCING =============== 4602.13 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4602.14 LDB: ============= START OF LOAD BALANCING ============== 4602.39 LDB: Largest compute 5840 load 0.023134 is 19.3% of average load 0.119609 LDB: Average compute 0.001336 is 1.1% of average load 0.119609 LDB: TIME 4602.4 LOAD: AVG 0.119609 MAX 0.161342 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.824 MB LDB: TIME 4602.4 LOAD: AVG 0.119609 MAX 0.161342 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.902 MB LDB: TIME 4602.4 LOAD: AVG 0.119609 MAX 0.161342 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.902 MB LDB: ============== END OF LOAD BALANCING =============== 4602.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4602.4 PRESSURE: 1769000 252.684 -13.1609 42.181 -13.1604 -22.5038 91.7498 42.181 91.7494 130.864 GPRESSURE: 1769000 340.923 -66.0827 -2.88281 17.8854 -50.0927 15.2199 14.0414 149.831 170.626 PRESSAVG: 1769000 -9.67627 22.0568 21.3634 22.0568 -14.5444 22.6847 21.3634 22.6847 25.3061 GPRESSAVG: 1769000 -9.69697 22.453 21.0022 22.4972 -14.6364 22.8193 21.2868 22.3954 25.3848 TIMING: 1769000 CPU: 4600.81, 0.00260083/step Wall: 4600.81, 0.00260083/step, 5.94652 hours remaining, 207.339844 MB of memory in use. ENERGY: 1769000 582.2748 1782.0449 1708.8617 97.7968 -212838.0329 18504.8001 0.0000 0.0000 34113.5368 -156048.7178 295.8503 -190162.2546 -155960.0278 297.9362 120.3482 153.8188 561131.8537 0.3618 0.3505 PRESSURE: 1770000 117.43 -112.549 30.5418 -112.55 -20.425 -34.957 30.5411 -34.9583 -5.82759 GPRESSURE: 1770000 193.296 -19.506 37.2726 -198.021 -7.42195 -81.6327 35.5364 5.86522 4.54088 PRESSAVG: 1770000 -6.39726 0.243082 1.22725 0.243086 -2.90979 -6.18668 1.22724 -6.18663 -2.06173 GPRESSAVG: 1770000 -6.17864 -0.11104 1.26611 0.331165 -3.09302 -6.44417 1.5888 -6.098 -2.01057 TIMING: 1770000 CPU: 4603.4, 0.00259243/step Wall: 4603.4, 0.00259243/step, 5.92658 hours remaining, 207.542969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1770000 586.7514 1762.9599 1728.4822 94.7775 -212854.4684 18540.1902 0.0000 0.0000 34391.0235 -155750.2837 298.2568 -190141.3071 -155662.3454 297.2235 30.3925 63.4717 562906.1491 -3.7896 -3.7607 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1770000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1770000 WRITING COORDINATES TO RESTART FILE AT STEP 1770000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1770000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1771000 -314.961 121.828 180.13 121.829 -130.219 -86.5675 180.13 -86.5663 204.514 GPRESSURE: 1771000 -227.548 97.7974 120.051 94.5927 -148.519 -84.5178 244.221 -104.155 233.34 PRESSAVG: 1771000 -17.3499 19.3147 10.9992 19.3147 3.53331 27.4406 10.9993 27.4406 15.0816 GPRESSAVG: 1771000 -17.5088 19.6118 11.1903 18.6977 3.92269 27.6678 10.1652 26.9943 15.006 TIMING: 1771000 CPU: 4606, 0.00259612/step Wall: 4606, 0.00259612/step, 5.9343 hours remaining, 207.667969 MB of memory in use. ENERGY: 1771000 608.7946 1747.6716 1724.2656 99.1025 -212451.5568 18332.5551 0.0000 0.0000 34502.8164 -155436.3509 299.2263 -189939.1673 -155339.4718 298.4534 -80.2222 -47.5757 562723.8958 0.4217 0.4733 PRESSURE: 1772000 163.913 -128.75 -24.3711 -128.749 142.335 -87.9662 -24.3712 -87.9672 241.171 GPRESSURE: 1772000 209.709 -146.012 -1.87194 -155.262 136.042 -106.09 7.04824 -34.1321 307.899 PRESSAVG: 1772000 -14.5283 0.46258 3.01546 0.462564 17.5974 1.33248 3.01544 1.33249 -2.27869 GPRESSAVG: 1772000 -14.3274 0.487583 3.00447 0.688002 17.3023 1.33012 3.43275 1.51458 -2.34773 TIMING: 1772000 CPU: 4608.57, 0.00257758/step Wall: 4608.57, 0.00257758/step, 5.89121 hours remaining, 207.667969 MB of memory in use. ENERGY: 1772000 587.5238 1759.8321 1733.9053 111.7130 -212673.7153 18583.9836 0.0000 0.0000 34417.3308 -155479.4268 298.4849 -189896.7576 -155384.8909 299.4334 182.4731 217.8835 560892.3658 0.2635 0.2090 LDB: ============= START OF LOAD BALANCING ============== 4612.5 LDB: ============== END OF LOAD BALANCING =============== 4612.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4612.51 LDB: ============= START OF LOAD BALANCING ============== 4612.77 LDB: Largest compute 5840 load 0.024079 is 20.1% of average load 0.119631 LDB: Average compute 0.001333 is 1.1% of average load 0.119631 LDB: TIME 4612.77 LOAD: AVG 0.119631 MAX 0.163752 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.469 MB LDB: TIME 4612.77 LOAD: AVG 0.119631 MAX 0.163752 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.469 MB LDB: TIME 4612.77 LOAD: AVG 0.119631 MAX 0.163752 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.469 MB LDB: ============== END OF LOAD BALANCING =============== 4612.77 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4612.78 PRESSURE: 1773000 -190.631 -53.9479 -54.302 -53.9479 90.1533 -93.1261 -54.3026 -93.1247 118.108 GPRESSURE: 1773000 -131.222 -61.1894 29.3799 -15.1805 128.964 -42.3168 -114.808 -119.693 122.92 PRESSAVG: 1773000 0.377648 -25.2956 -20.9295 -25.2956 16.639 -29.5585 -20.9295 -29.5585 4.27332 GPRESSAVG: 1773000 0.226572 -25.5287 -21.1501 -25.5058 16.8423 -29.8889 -21.1674 -29.1373 4.40772 TIMING: 1773000 CPU: 4611.17, 0.00259735/step Wall: 4611.17, 0.00259735/step, 5.93566 hours remaining, 208.085938 MB of memory in use. ENERGY: 1773000 611.4396 1767.7104 1703.2890 99.9104 -212885.7195 18385.7058 0.0000 0.0000 34592.6390 -155725.0254 300.0053 -190317.6644 -155634.0387 298.2529 5.8767 40.2206 561940.8802 7.0967 7.1589 PRESSURE: 1774000 -148.739 -70.9943 -32.779 -70.9948 -129.592 111.709 -32.7782 111.709 -70.6785 GPRESSURE: 1774000 -57.361 -16.1665 -69.2903 -27.3973 -178.935 87.4687 48.8488 51.7706 -15.0519 PRESSAVG: 1774000 21.0617 10.1786 14.0639 10.1785 25.3516 -12.8148 14.0639 -12.8149 -20.7855 GPRESSAVG: 1774000 21.0933 10.5225 14.5885 10.255 25.364 -12.804 14.3247 -13.0903 -20.8627 TIMING: 1774000 CPU: 4613.76, 0.00258428/step Wall: 4613.76, 0.00258428/step, 5.90508 hours remaining, 208.289062 MB of memory in use. ENERGY: 1774000 614.7908 1729.1221 1711.8984 95.4414 -212380.1493 18151.0187 0.0000 0.0000 34355.6447 -155722.2333 297.9500 -190077.8780 -155619.6339 298.0271 -116.3364 -83.7825 561367.0710 8.5426 8.5315 PRESSURE: 1775000 -134.264 -188.778 16.0404 -188.779 -80.4149 -118.134 16.0399 -118.134 -126.811 GPRESSURE: 1775000 -182.099 -270.634 74.9608 -153.787 -24.8157 -36.435 22.7741 -157.394 -39.0411 PRESSAVG: 1775000 -27.5669 -22.3664 -1.68418 -22.3664 45.5351 -21.9677 -1.68419 -21.9678 -18.1958 GPRESSAVG: 1775000 -27.613 -22.6674 -1.76098 -22.0891 45.6159 -21.3479 -1.92932 -21.8943 -18.1555 TIMING: 1775000 CPU: 4616.34, 0.00257928/step Wall: 4616.34, 0.00257928/step, 5.89295 hours remaining, 208.289062 MB of memory in use. ENERGY: 1775000 605.7164 1800.2422 1704.8324 105.4718 -212315.4893 18150.6526 0.0000 0.0000 34435.6914 -155512.8826 298.6442 -189948.5740 -155417.5374 298.0599 -113.8297 -81.9854 562449.1265 -0.0759 -0.0509 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1775000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1775000 WRITING COORDINATES TO RESTART FILE AT STEP 1775000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1775000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1776000 63.1292 -76.6379 -94.664 -76.6366 -189.674 22.4446 -94.6638 22.4444 -23.6422 GPRESSURE: 1776000 48.9582 -86.2953 -120.866 -118.141 -100.279 21.2781 -87.7824 32.7551 3.81269 PRESSAVG: 1776000 6.69226 15.4421 -0.431978 15.4421 7.96784 12.7512 -0.431995 12.7511 3.44371 GPRESSAVG: 1776000 6.76135 15.387 -0.273663 15.3817 8.08897 12.1304 -0.170747 12.8053 3.26665 TIMING: 1776000 CPU: 4618.94, 0.00260444/step Wall: 4618.94, 0.00260444/step, 5.94969 hours remaining, 208.414062 MB of memory in use. ENERGY: 1776000 607.2595 1745.6275 1714.3689 113.1671 -212373.1859 18231.9767 0.0000 0.0000 34457.4417 -155503.3446 298.8328 -189960.7862 -155404.9896 298.4781 -50.0623 -15.8359 560538.9161 6.0346 6.0390 LDB: ============= START OF LOAD BALANCING ============== 4622.87 LDB: ============== END OF LOAD BALANCING =============== 4622.87 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4622.87 LDB: ============= START OF LOAD BALANCING ============== 4623.13 LDB: Largest compute 5841 load 0.023104 is 19.3% of average load 0.119573 LDB: Average compute 0.001334 is 1.1% of average load 0.119573 LDB: TIME 4623.13 LOAD: AVG 0.119573 MAX 0.162635 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.672 MB LDB: TIME 4623.13 LOAD: AVG 0.119573 MAX 0.162635 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.672 MB LDB: TIME 4623.13 LOAD: AVG 0.119573 MAX 0.162635 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.672 MB LDB: ============== END OF LOAD BALANCING =============== 4623.13 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4623.14 PRESSURE: 1777000 13.7985 -145.136 62.3637 -145.137 -166.12 62.2394 62.3629 62.2393 -66.7542 GPRESSURE: 1777000 26.7667 -165.249 -45.3287 -73.1212 -108.174 111.632 137.694 140.787 -23.9756 PRESSAVG: 1777000 29.6735 -7.37638 -23.8845 -7.3764 -39.868 11.401 -23.8845 11.4009 9.80997 GPRESSAVG: 1777000 29.7412 -7.33741 -23.6447 -7.44424 -39.9062 11.4189 -24.3669 11.8968 10.0606 TIMING: 1777000 CPU: 4621.53, 0.00259074/step Wall: 4621.53, 0.00259074/step, 5.91769 hours remaining, 207.757812 MB of memory in use. ENERGY: 1777000 614.6287 1726.3399 1695.5456 97.7477 -212022.0596 18050.6967 0.0000 0.0000 34364.2814 -155472.8196 298.0249 -189837.1011 -155383.4816 298.7711 -73.0252 -35.1277 561712.1062 -0.1282 -0.0348 PRESSURE: 1778000 -107.022 3.03654 43.6101 3.03571 48.6435 -68.3639 43.6104 -68.3631 15.8726 GPRESSURE: 1778000 -92.0154 49.2593 -53.4622 54.1193 3.81786 -85.5308 34.91 1.2793 138.765 PRESSAVG: 1778000 -4.82941 -3.90162 -11.3421 -3.90159 25.2104 9.24511 -11.342 9.24512 -1.14272 GPRESSAVG: 1778000 -4.6292 -3.82237 -11.8325 -4.07325 25.0112 8.936 -11.0395 9.10186 -1.37621 TIMING: 1778000 CPU: 4624.11, 0.00258114/step Wall: 4624.11, 0.00258114/step, 5.89503 hours remaining, 207.757812 MB of memory in use. ENERGY: 1778000 572.7670 1726.2576 1726.7342 107.5731 -212282.2602 18144.4279 0.0000 0.0000 34519.0783 -155485.4220 299.3673 -190004.5003 -155393.9155 298.9140 -14.1686 16.8559 562169.0252 6.4128 6.3352 PRESSURE: 1779000 249.86 -19.8393 -47.2449 -19.8398 -234.287 -135.539 -47.2465 -135.539 -171.104 GPRESSURE: 1779000 199.198 25.4289 36.0801 -36.4945 -113.083 -68.1834 -41.855 -197.1 -157.486 PRESSAVG: 1779000 18.0716 -27.188 -12.268 -27.188 -23.4056 -16.1544 -12.268 -16.1544 8.778 GPRESSAVG: 1779000 17.8907 -27.4418 -11.9897 -27.4371 -23.3904 -16.116 -12.419 -15.7586 8.90054 TIMING: 1779000 CPU: 4626.69, 0.00257321/step Wall: 4626.69, 0.00257321/step, 5.87621 hours remaining, 207.769531 MB of memory in use. ENERGY: 1779000 575.5497 1792.5532 1690.2727 101.8909 -212378.4282 18089.2333 0.0000 0.0000 34533.2679 -155595.6604 299.4904 -190128.9283 -155501.0225 298.0539 -51.8436 -23.7903 560982.5211 1.1480 1.1336 PRESSURE: 1780000 -14.82 -85.1254 -151.212 -85.1242 143.201 -31.2677 -151.211 -31.2684 -146.308 GPRESSURE: 1780000 21.0969 -74.0834 -174.37 -81.7125 225.036 48.1095 -71.0121 -15.4711 -169.812 PRESSAVG: 1780000 1.77538 27.9723 -8.17755 27.9723 21.24 -6.58283 -8.17758 -6.58283 3.00367 GPRESSAVG: 1780000 1.83415 28.2794 -8.27266 28.3782 21.1774 -6.01701 -7.89601 -6.68188 2.68799 TIMING: 1780000 CPU: 4629.26, 0.00257628/step Wall: 4629.26, 0.00257628/step, 5.88249 hours remaining, 207.769531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1780000 641.0462 1765.9007 1717.9650 100.9847 -212729.2285 18346.8335 0.0000 0.0000 34359.3256 -155797.1729 297.9819 -190156.4985 -155701.2064 298.1045 -5.9755 25.4404 559581.8818 8.6730 8.5665 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1780000 WRITING VELOCITIES TO RESTART FILE AT STEP 1780000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1780000 WRITING COORDINATES TO RESTART FILE AT STEP 1780000 FINISHED WRITING RESTART COORDINATES LDB: ============= START OF LOAD BALANCING ============== 4633.32 LDB: ============== END OF LOAD BALANCING =============== 4633.32 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4633.33 LDB: ============= START OF LOAD BALANCING ============== 4633.58 LDB: Largest compute 5841 load 0.021694 is 18.1% of average load 0.119647 LDB: Average compute 0.001337 is 1.1% of average load 0.119647 LDB: TIME 4633.59 LOAD: AVG 0.119647 MAX 0.163582 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.043 MB LDB: TIME 4633.59 LOAD: AVG 0.119647 MAX 0.163582 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.117 MB LDB: TIME 4633.59 LOAD: AVG 0.119647 MAX 0.163582 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.117 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4633.59 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4633.59 PRESSURE: 1781000 -241.135 95.3374 69.0026 95.3374 37.1237 8.16872 69.0022 8.16863 89.8412 GPRESSURE: 1781000 -198.663 60.0962 102.993 83.1598 90.0729 76.5478 92.5682 -79.2141 104.572 PRESSAVG: 1781000 -4.02522 -1.91763 -3.55343 -1.91765 21.4991 3.9706 -3.55346 3.97056 -10.691 GPRESSAVG: 1781000 -4.13245 -1.86761 -3.21512 -1.87707 21.3473 3.43674 -3.86955 4.05598 -10.5315 TIMING: 1781000 CPU: 4631.99, 0.00272584/step Wall: 4631.99, 0.00272584/step, 6.22325 hours remaining, 205.851562 MB of memory in use. ENERGY: 1781000 636.4287 1828.2232 1692.2232 98.8491 -212465.9091 18226.9343 0.0000 0.0000 34453.5568 -155529.6938 298.7991 -189983.2506 -155438.6965 298.4240 -38.0566 -1.3393 560143.2248 2.2610 2.2278 PRESSURE: 1782000 177.19 -1.1282 25.248 -1.1289 116.588 -92.1204 25.2485 -92.1213 274.672 GPRESSURE: 1782000 211.961 -60.7283 35.9734 31.3075 154.526 -104.856 29.3703 -149.611 300.154 PRESSAVG: 1782000 -20.5144 -2.55706 -18.8791 -2.55704 8.83374 -17.2768 -18.8791 -17.2768 12.7396 GPRESSAVG: 1782000 -20.5629 -2.71789 -19.6513 -2.72045 8.82293 -17.0552 -18.4851 -17.2289 12.6591 TIMING: 1782000 CPU: 4634.57, 0.00257868/step Wall: 4634.57, 0.00257868/step, 5.88655 hours remaining, 205.851562 MB of memory in use. ENERGY: 1782000 575.6306 1798.5027 1729.3764 91.9108 -212870.4623 18609.2233 0.0000 0.0000 34490.2525 -155575.5660 299.1174 -190065.8185 -155482.3479 299.2479 189.4834 222.2135 561617.3444 0.3530 0.3064 PRESSURE: 1783000 -18.0493 43.2926 -58.5071 43.2939 -5.62686 81.641 -58.5068 81.6411 -324.49 GPRESSURE: 1783000 11.8492 24.6883 -112.559 80.7411 49.7577 88.9727 -56.9988 30.2386 -306.389 PRESSAVG: 1783000 22.684 -15.9911 21.2049 -15.9911 -23.2638 -3.18912 21.2048 -3.18915 4.33546 GPRESSAVG: 1783000 22.6231 -16.0258 21.456 -15.5888 -23.5276 -2.88774 20.9101 -3.74235 4.26666 TIMING: 1783000 CPU: 4637.14, 0.00257454/step Wall: 4637.14, 0.00257454/step, 5.87639 hours remaining, 205.851562 MB of memory in use. ENERGY: 1783000 596.5897 1848.7949 1731.0284 110.1696 -212338.5644 18066.3797 0.0000 0.0000 34466.8435 -155518.7586 298.9143 -189985.6021 -155421.6343 298.5248 -116.0554 -81.5941 561656.9076 1.2519 1.1207 PRESSURE: 1784000 88.9291 -3.64157 -136.164 -3.64161 37.7113 -54.1034 -136.165 -54.1031 50.7546 GPRESSURE: 1784000 129.348 -81.0275 -54.7199 -10.2659 68.1359 -73.4764 -142.924 -108.88 86.9631 PRESSAVG: 1784000 8.71366 5.54757 -14.7481 5.54757 7.891 -10.0638 -14.7481 -10.0638 -15.4243 GPRESSAVG: 1784000 8.61188 5.76349 -14.4215 5.38745 7.97474 -10.949 -14.5365 -9.5552 -15.4896 TIMING: 1784000 CPU: 4639.71, 0.00257123/step Wall: 4639.71, 0.00257123/step, 5.86813 hours remaining, 205.851562 MB of memory in use. ENERGY: 1784000 603.7171 1769.3731 1696.7129 98.7652 -212443.6841 18248.0826 0.0000 0.0000 34494.6033 -155532.4300 299.1551 -190027.0334 -155438.0270 299.9059 59.1317 94.8158 561051.2433 0.3935 0.3657 LDB: ============= START OF LOAD BALANCING ============== 4643.64 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 4643.64 LDB: =============== DONE WITH MIGRATION ================ 4643.64 LDB: ============= START OF LOAD BALANCING ============== 4643.9 LDB: Largest compute 5840 load 0.021631 is 18.1% of average load 0.119684 LDB: Average compute 0.001339 is 1.1% of average load 0.119684 LDB: TIME 4643.9 LOAD: AVG 0.119684 MAX 0.166988 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.668 MB LDB: TIME 4643.9 LOAD: AVG 0.119684 MAX 0.166988 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.871 MB LDB: TIME 4643.9 LOAD: AVG 0.119684 MAX 0.166988 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.871 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4643.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 4643.91 Info: useSync: 0 useProxySync: 0 PRESSURE: 1785000 -68.3425 151.105 -16.3395 151.105 71.3078 -18.1819 -16.3389 -18.1815 -117.964 GPRESSURE: 1785000 -53.6283 115.822 -31.9057 145.037 104.614 44.0682 45.6059 -36.0556 -59.5766 PRESSAVG: 1785000 25.9931 14.5602 -5.63796 14.5602 -16.8306 -7.42209 -5.6379 -7.42206 1.19281 GPRESSAVG: 1785000 25.9809 14.3523 -6.12565 14.6326 -16.7112 -7.15385 -5.74371 -7.69508 1.01779 TIMING: 1785000 CPU: 4642.3, 0.00258394/step Wall: 4642.3, 0.00258394/step, 5.8964 hours remaining, 208.332031 MB of memory in use. ENERGY: 1785000 610.0082 1807.2684 1710.8396 111.1030 -212328.5270 18099.8164 0.0000 0.0000 34486.4618 -155503.0297 299.0845 -189989.4915 -155409.1950 299.3078 -38.3329 -2.8636 561296.4242 3.4518 3.4292 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1785000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1785000 WRITING COORDINATES TO RESTART FILE AT STEP 1785000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1785000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1786000 130.498 -50.4739 -15.4548 -50.4731 -78.0393 -61.0936 -15.4539 -61.0924 61.6302 GPRESSURE: 1786000 185.627 -83.0478 46.4749 -74.3289 -83.0391 -149.934 -16.339 46.8271 122.256 PRESSAVG: 1786000 17.8048 15.7381 3.34426 15.7381 1.75706 3.5958 3.34426 3.59586 -11.6287 GPRESSAVG: 1786000 18.0197 15.6638 3.69584 15.7944 1.50163 3.68485 3.18997 3.56437 -11.5808 TIMING: 1786000 CPU: 4644.89, 0.00259107/step Wall: 4644.89, 0.00259107/step, 5.91195 hours remaining, 208.660156 MB of memory in use. ENERGY: 1786000 628.3101 1754.6244 1708.7622 93.7155 -212174.6010 18280.4507 0.0000 0.0000 34341.5616 -155367.1764 297.8278 -189708.7381 -155267.7836 298.9899 38.0298 74.9482 561991.9357 2.6444 2.6468 PRESSURE: 1787000 -273.477 327.938 96.9709 327.939 112.033 5.59901 96.9698 5.59913 -329.997 GPRESSURE: 1787000 -279.866 280.039 148.069 286.247 219.992 28.1515 135.784 -32.5511 -343.564 PRESSAVG: 1787000 -3.62684 -9.51535 22.4797 -9.51538 41.3292 3.24842 22.4797 3.2484 -33.7068 GPRESSAVG: 1787000 -3.89117 -9.30631 22.8735 -9.17806 41.5961 3.1586 22.3492 2.81234 -33.7461 TIMING: 1787000 CPU: 4647.46, 0.00257525/step Wall: 4647.46, 0.00257525/step, 5.87515 hours remaining, 208.660156 MB of memory in use. ENERGY: 1787000 627.5030 1750.1722 1760.9840 96.5495 -212007.6608 18103.6261 0.0000 0.0000 34237.6206 -155431.2053 296.9264 -189668.8259 -155344.1918 299.5007 -163.8138 -134.4792 562446.9422 1.3319 1.3196 PRESSURE: 1788000 -216.141 72.9489 -13.6094 72.9485 -403.721 -31.6444 -13.6092 -31.6446 -141.145 GPRESSURE: 1788000 -144.487 -18.3211 21.479 40.3742 -350.006 -27.952 -4.21003 -8.10693 -162.636 PRESSAVG: 1788000 19.7265 -18.3357 -18.4203 -18.3358 2.9167 3.08277 -18.4203 3.08276 5.32678 GPRESSAVG: 1788000 19.9132 -18.6154 -18.6261 -18.998 2.69679 3.44764 -18.5444 3.25398 5.48126 TIMING: 1788000 CPU: 4650.04, 0.00257812/step Wall: 4650.04, 0.00257812/step, 5.88097 hours remaining, 208.863281 MB of memory in use. ENERGY: 1788000 588.2427 1841.1831 1699.7503 103.1250 -211670.9944 17763.1997 0.0000 0.0000 34438.9278 -155236.5659 298.6722 -189675.4937 -155145.3510 299.3902 -253.6690 -219.0430 562676.1267 9.3233 9.3637 LDB: ============= START OF LOAD BALANCING ============== 4653.97 LDB: ============== END OF LOAD BALANCING =============== 4653.97 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4653.97 LDB: ============= START OF LOAD BALANCING ============== 4654.23 LDB: Largest compute 5840 load 0.023109 is 19.3% of average load 0.119620 LDB: Average compute 0.001341 is 1.1% of average load 0.119620 LDB: TIME 4654.23 LOAD: AVG 0.11962 MAX 0.162273 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.445 MB LDB: TIME 4654.23 LOAD: AVG 0.11962 MAX 0.162273 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.445 MB LDB: TIME 4654.23 LOAD: AVG 0.11962 MAX 0.162273 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.445 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4654.23 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4654.24 PRESSURE: 1789000 -245.958 -160.784 149.745 -160.784 -283.039 293.344 149.745 293.344 128.896 GPRESSURE: 1789000 -261.954 -124.529 152.427 -241.454 -178.025 268.862 158.372 263.41 138.71 PRESSAVG: 1789000 -7.24444 -19.633 -3.44859 -19.6329 24.2584 14.0586 -3.44856 14.0585 -2.17208 GPRESSAVG: 1789000 -6.93392 -19.6289 -4.07519 -19.0323 24.3104 13.6293 -3.32899 13.8306 -2.11015 TIMING: 1789000 CPU: 4652.63, 0.00258658/step Wall: 4652.63, 0.00258658/step, 5.89956 hours remaining, 207.750000 MB of memory in use. ENERGY: 1789000 602.9999 1818.3390 1718.7127 107.3774 -212179.1613 17921.3059 0.0000 0.0000 34653.8187 -155356.6076 300.5359 -190010.4264 -155258.8307 299.3400 -133.3667 -100.4228 562024.4498 4.9473 5.0888 PRESSURE: 1790000 -97.9684 -69.7325 -28.2781 -69.7337 233.491 -262.89 -28.2776 -262.892 -86.1301 GPRESSURE: 1790000 -47.1658 -180.121 19.8463 -53.5083 290.637 -126.925 -4.20068 -269.591 -96.5927 PRESSAVG: 1790000 28.7038 -0.502602 24.0105 -0.502598 24.2172 -12.5693 24.0105 -12.5694 -50.9507 GPRESSAVG: 1790000 28.7828 -0.315413 24.1695 -0.590238 24.192 -12.0145 23.7033 -12.8274 -50.7468 TIMING: 1790000 CPU: 4655.2, 0.00256832/step Wall: 4655.2, 0.00256832/step, 5.8572 hours remaining, 207.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1790000 616.0238 1819.0970 1737.4675 103.1210 -212427.4642 18293.6743 0.0000 0.0000 34550.3916 -155307.6891 299.6389 -189858.0806 -155205.1030 299.4254 16.4643 48.9594 561551.4914 0.6568 0.7427 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1790000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1790000 WRITING COORDINATES TO RESTART FILE AT STEP 1790000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1790000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1791000 -3.02797 -27.4419 -14.9711 -27.4413 129.66 24.9023 -14.972 24.9008 154.628 GPRESSURE: 1791000 34.4596 -75.6119 3.55986 -45.7324 171.567 96.3198 -34.2374 -10.6995 178.116 PRESSAVG: 1791000 -9.31964 -1.25357 -6.31987 -1.25356 13.6305 -27.8934 -6.31988 -27.8934 9.99593 GPRESSAVG: 1791000 -9.1518 -1.14925 -6.5558 -1.61088 13.5658 -28.1533 -5.79781 -27.6759 9.79869 TIMING: 1791000 CPU: 4657.78, 0.00258817/step Wall: 4657.78, 0.00258817/step, 5.90175 hours remaining, 207.859375 MB of memory in use. ENERGY: 1791000 595.6124 1775.1818 1707.7468 101.6713 -212475.0287 18469.1976 0.0000 0.0000 34251.3372 -155574.2817 297.0454 -189825.6188 -155484.6207 298.8230 93.7535 128.0476 560959.0072 4.7689 4.7376 PRESSURE: 1792000 203.637 -209.592 -87.1702 -209.592 140.596 28.6306 -87.17 28.6318 -99.7419 GPRESSURE: 1792000 223.055 -323.07 -102.59 -180.913 127.623 58.6527 -91.0584 -28.7891 -11.5945 PRESSAVG: 1792000 -31.8241 13.5731 -3.38424 13.5731 22.2796 -1.14195 -3.38428 -1.14193 12.4235 GPRESSAVG: 1792000 -31.8748 13.7623 -3.57145 13.7147 22.251 -0.848069 -3.24746 -1.18231 12.4617 TIMING: 1792000 CPU: 4660.36, 0.00257582/step Wall: 4660.36, 0.00257582/step, 5.87287 hours remaining, 207.859375 MB of memory in use. ENERGY: 1792000 585.7315 1737.3044 1707.3369 107.2408 -212586.0920 18375.1473 0.0000 0.0000 34787.7742 -155285.5570 301.6976 -190073.3312 -155184.9376 299.5384 81.4970 113.0277 560692.9811 0.9597 0.9460 LDB: ============= START OF LOAD BALANCING ============== 4664.28 LDB: ============== END OF LOAD BALANCING =============== 4664.28 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4664.28 LDB: ============= START OF LOAD BALANCING ============== 4664.54 LDB: Largest compute 5840 load 0.022110 is 18.5% of average load 0.119685 LDB: Average compute 0.001334 is 1.1% of average load 0.119685 LDB: TIME 4664.54 LOAD: AVG 0.119685 MAX 0.163753 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.387 MB LDB: TIME 4664.54 LOAD: AVG 0.119685 MAX 0.163753 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.59 MB LDB: TIME 4664.55 LOAD: AVG 0.119685 MAX 0.163753 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.59 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4664.55 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4664.55 PRESSURE: 1793000 -95.8976 52.6938 28.1096 52.694 39.637 -178.857 28.1103 -178.857 2.44363 GPRESSURE: 1793000 -70.5646 -3.73861 -37.8637 60.1055 94.3776 -159.495 128.207 -96.4077 21.0122 PRESSAVG: 1793000 -19.0052 -17.7594 -12.5535 -17.7594 31.8001 -16.12 -12.5535 -16.12 -6.36507 GPRESSAVG: 1793000 -18.7905 -17.891 -12.0362 -17.9513 31.9249 -16.6584 -12.8931 -15.5085 -6.46507 TIMING: 1793000 CPU: 4662.94, 0.00258315/step Wall: 4662.94, 0.00258315/step, 5.88886 hours remaining, 206.933594 MB of memory in use. ENERGY: 1793000 609.5443 1778.8997 1723.2345 103.1681 -212367.9724 18186.0841 0.0000 0.0000 34489.8504 -155477.1913 299.1139 -189967.0417 -155385.4064 299.3756 -17.9390 14.9417 561404.9764 2.1433 2.2231 PRESSURE: 1794000 -50.8216 -115.8 136.542 -115.799 82.2999 167.244 136.542 167.245 164.635 GPRESSURE: 1794000 -0.463132 -78.8864 124.422 -75.09 132.713 190.375 180.695 161.181 186.207 PRESSAVG: 1794000 -3.88639 33.1632 17.6492 33.1633 4.93701 24.9497 17.6492 24.9497 4.63243 GPRESSAVG: 1794000 -3.77229 33.3327 17.6138 32.9709 5.00946 24.5875 17.3933 24.86 4.5147 TIMING: 1794000 CPU: 4665.51, 0.00256734/step Wall: 4665.51, 0.00256734/step, 5.8521 hours remaining, 206.984375 MB of memory in use. ENERGY: 1794000 624.3808 1799.1046 1709.5051 93.5671 -212430.0349 18472.7752 0.0000 0.0000 34524.7715 -155205.9306 299.4167 -189730.7021 -155110.8958 299.3039 65.3712 106.1522 561724.5147 1.8943 1.9173 PRESSURE: 1795000 94.957 172.567 -62.4063 172.568 -100.956 98.6045 -62.4051 98.6057 -190.368 GPRESSURE: 1795000 63.1555 224.088 -26.378 70.7321 -26.5209 31.2327 -48.399 116.372 -129.446 PRESSAVG: 1795000 -22.1985 -5.77545 -0.204776 -5.77544 -2.47715 -0.228397 -0.204789 -0.228435 32.8669 GPRESSAVG: 1795000 -22.2252 -5.93189 -0.271306 -5.78611 -2.5051 0.131832 0.16224 -0.904526 33.0055 TIMING: 1795000 CPU: 4668.08, 0.00256711/step Wall: 4668.08, 0.00256711/step, 5.85086 hours remaining, 206.984375 MB of memory in use. ENERGY: 1795000 596.0268 1772.3985 1719.2548 110.4594 -212176.8771 18097.8216 0.0000 0.0000 34164.8076 -155716.1084 296.2949 -189880.9160 -155619.3689 298.4803 -65.4558 -30.9370 562374.6988 2.7304 2.7584 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1795000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1795000 WRITING COORDINATES TO RESTART FILE AT STEP 1795000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1795000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1796000 -26.0895 -27.5216 -77.7785 -27.5202 26.2947 41.8868 -77.7781 41.8871 -19.8917 GPRESSURE: 1796000 11.9303 -20.0418 -81.3529 -16.0416 26.3054 131.599 17.6449 -26.9245 52.7632 PRESSAVG: 1796000 35.762 -5.41303 24.5062 -5.41304 -12.0137 -5.45709 24.5062 -5.45708 -29.7203 GPRESSAVG: 1796000 35.8193 -4.95109 24.8352 -5.43549 -12.2239 -5.32825 24.6549 -5.42246 -29.5777 TIMING: 1796000 CPU: 4670.77, 0.00269533/step Wall: 4670.77, 0.00269533/step, 6.14236 hours remaining, 207.109375 MB of memory in use. ENERGY: 1796000 592.4823 1759.8082 1730.5168 106.7608 -212283.2874 18180.2765 0.0000 0.0000 34458.7845 -155454.6584 298.8444 -189913.4428 -155357.7916 298.9399 -6.5622 30.3330 560970.7977 -1.9906 -1.9941 LDB: ============= START OF LOAD BALANCING ============== 4674.7 LDB: ============== END OF LOAD BALANCING =============== 4674.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4674.7 LDB: ============= START OF LOAD BALANCING ============== 4674.96 LDB: Largest compute 5841 load 0.022766 is 19.0% of average load 0.119523 LDB: Average compute 0.001334 is 1.1% of average load 0.119523 LDB: TIME 4674.96 LOAD: AVG 0.119523 MAX 0.164477 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.391 MB LDB: TIME 4674.96 LOAD: AVG 0.119523 MAX 0.164477 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.555 MB LDB: TIME 4674.96 LOAD: AVG 0.119523 MAX 0.164477 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.555 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4674.96 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4674.97 PRESSURE: 1797000 -230.351 19.8985 39.8107 19.8996 138.21 7.65114 39.8097 7.65104 130.364 GPRESSURE: 1797000 -216.187 13.296 2.07565 5.88505 167.897 28.1384 36.9141 -34.6788 181.286 PRESSAVG: 1797000 -9.71453 -30.6348 -0.565436 -30.6348 51.5235 -5.71106 -0.565401 -5.71107 -37.3467 GPRESSAVG: 1797000 -9.7031 -31.0884 -0.64107 -30.5271 51.5915 -5.76813 -1.35976 -6.08436 -37.4845 TIMING: 1797000 CPU: 4673.35, 0.00258017/step Wall: 4673.35, 0.00258017/step, 5.8792 hours remaining, 209.039062 MB of memory in use. ENERGY: 1797000 600.7637 1759.1724 1717.9522 92.4441 -212791.7838 18428.2749 0.0000 0.0000 34497.3766 -155695.7999 299.1791 -190193.1765 -155602.7146 298.8637 12.7410 44.3320 561164.1938 1.4874 1.4680 PRESSURE: 1798000 -3.62321 270.873 30.1472 270.873 -72.318 32.3943 30.1467 32.396 -152.515 GPRESSURE: 1798000 11.2166 284.74 -28.5463 215.269 -27.9808 37.3592 3.50423 54.1825 -103.526 PRESSAVG: 1798000 20.5504 6.80928 7.93891 6.80926 10.5849 20.3413 7.93888 20.3413 -22.1071 GPRESSAVG: 1798000 20.6905 6.8153 7.60538 6.95119 10.6049 20.4344 8.15033 20.4711 -21.9286 TIMING: 1798000 CPU: 4675.93, 0.00257482/step Wall: 4675.93, 0.00257482/step, 5.8663 hours remaining, 209.242188 MB of memory in use. ENERGY: 1798000 619.6067 1816.3105 1697.6217 93.5064 -212548.2721 18281.2453 0.0000 0.0000 34499.6276 -155540.3538 299.1987 -190039.9814 -155448.0824 298.5775 -76.1521 -40.0969 559964.6395 3.0094 3.1223 PRESSURE: 1799000 58.1038 -91.2563 -61.7579 -91.2543 -36.4309 76.5771 -61.7573 76.5772 93.6671 GPRESSURE: 1799000 86.72 -55.2633 -44.1953 -122.037 38.6605 121.533 -21.8332 23.5314 91.4221 PRESSAVG: 1799000 -1.16013 20.5286 10.3099 20.5285 0.41836 -7.95719 10.3099 -7.95713 2.14878 GPRESSAVG: 1799000 -1.13222 20.5604 10.4922 20.3037 0.422342 -7.98184 9.99555 -7.50926 1.84904 TIMING: 1799000 CPU: 4678.51, 0.00258275/step Wall: 4678.51, 0.00258275/step, 5.88365 hours remaining, 209.480469 MB of memory in use. ENERGY: 1799000 604.2821 1768.8360 1725.9833 99.7447 -212498.4033 18371.9852 0.0000 0.0000 34436.4442 -155491.1279 298.6507 -189927.5721 -155392.5774 298.4971 38.4467 72.2675 561801.8804 0.4690 0.3797 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1800000 WRITING COORDINATES TO RESTART FILE AT STEP 1800000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1800000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1800000 88.5093 -80.3037 84.7957 -80.3036 -180.779 -156.208 84.7955 -156.209 376.329 GPRESSURE: 1800000 101.164 -190.767 72.621 -6.96914 -96.4734 -108.015 34.266 -193.877 386.974 PRESSAVG: 1800000 -14.0952 -12.1369 -0.0219538 -12.1368 25.4336 6.8789 -0.0219466 6.87894 -13.0972 GPRESSAVG: 1800000 -14.2981 -12.1061 -0.46447 -12.0889 25.6761 6.83679 0.043445 6.53531 -13.0019 TIMING: 1800000 CPU: 4681.1, 0.00258568/step Wall: 4681.1, 0.00258568/step, 5.88961 hours remaining, 209.718750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1800000 608.7351 1804.0659 1706.1284 110.1978 -212432.1413 18425.5492 0.0000 0.0000 34556.6051 -155220.8598 299.6928 -189777.4649 -155131.5965 298.9966 94.6866 130.5547 561790.3108 -0.5863 -0.5413 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1800000 LDB: ============= START OF LOAD BALANCING ============== 4685.02 LDB: ============== END OF LOAD BALANCING =============== 4685.02 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4685.02 LDB: ============= START OF LOAD BALANCING ============== 4685.28 LDB: Largest compute 5841 load 0.023531 is 19.7% of average load 0.119621 LDB: Average compute 0.001340 is 1.1% of average load 0.119621 LDB: TIME 4685.29 LOAD: AVG 0.119621 MAX 0.162477 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.848 MB LDB: TIME 4685.29 LOAD: AVG 0.119621 MAX 0.162477 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.922 MB LDB: TIME 4685.29 LOAD: AVG 0.119621 MAX 0.162477 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.922 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4685.29 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4685.29 PRESSURE: 1801000 11.1668 27.681 -137.086 27.682 -6.71585 134.189 -137.086 134.19 11.7596 GPRESSURE: 1801000 42.6791 79.674 -69.5712 45.9904 46.6693 129.177 -187.288 134.63 18.7382 PRESSAVG: 1801000 -8.29347 11.6051 -10.7589 11.6051 13.38 -7.59614 -10.7589 -7.59616 8.19249 GPRESSAVG: 1801000 -8.08632 11.9295 -10.5498 11.545 12.9574 -7.60091 -10.8898 -7.35679 8.24642 TIMING: 1801000 CPU: 4683.69, 0.00259051/step Wall: 4683.69, 0.00259051/step, 5.89988 hours remaining, 207.257812 MB of memory in use. ENERGY: 1801000 628.7426 1783.9376 1757.1288 105.0671 -212341.9661 18299.0135 0.0000 0.0000 34415.1894 -155352.8870 298.4664 -189768.0765 -155255.0872 299.7664 5.4035 36.0289 561181.2372 4.4264 4.3725 PRESSURE: 1802000 113.364 -56.6708 50.0473 -56.6712 215.662 145.731 50.0472 145.732 -31.7647 GPRESSURE: 1802000 168.643 -58.5054 126.657 -21.1996 265.312 230.409 -38.5959 92.4365 -40.6529 PRESSAVG: 1802000 20.7576 18.0043 -15.0074 18.0043 17.4317 22.7371 -15.0074 22.7371 -35.0133 GPRESSAVG: 1802000 20.6371 17.9942 -14.6964 17.9241 17.7449 22.4975 -15.2345 22.779 -35.1053 TIMING: 1802000 CPU: 4686.27, 0.00258171/step Wall: 4686.27, 0.00258171/step, 5.87912 hours remaining, 207.687500 MB of memory in use. ENERGY: 1802000 619.8239 1785.9726 1721.1605 99.8751 -212557.1872 18399.7566 0.0000 0.0000 34257.3610 -155673.2376 297.0976 -189930.5986 -155583.0104 299.4679 99.0873 131.1008 559614.1456 1.0587 1.0922 PRESSURE: 1803000 -160.031 -75.9109 64.5656 -75.9115 -159.877 -24.28 64.5655 -24.28 -9.13085 GPRESSURE: 1803000 -94.9923 -75.3345 45.2594 -52.572 -180.521 -11.0104 69.458 -61.6025 44.6244 PRESSAVG: 1803000 0.156784 12.2421 -5.42806 12.2421 33.8098 -37.3175 -5.42805 -37.3174 -22.2889 GPRESSAVG: 1803000 0.515675 12.0657 -5.84757 12.5831 33.6666 -37.4759 -5.26375 -37.1525 -22.4048 TIMING: 1803000 CPU: 4688.85, 0.00257867/step Wall: 4688.85, 0.00257867/step, 5.87148 hours remaining, 207.687500 MB of memory in use. ENERGY: 1803000 642.2607 1795.5610 1710.9674 123.6952 -212672.6449 18207.8764 0.0000 0.0000 34344.2426 -155848.0415 297.8511 -190192.2841 -155757.5794 298.8591 -109.6796 -76.9629 561401.4092 3.8926 3.9258 PRESSURE: 1804000 -30.7152 165.599 -109.479 165.598 -131.079 146.142 -109.478 146.144 292.282 GPRESSURE: 1804000 -31.7693 181.369 -112.118 112.898 -29.3997 206.631 -89.7841 120.649 287.3 PRESSAVG: 1804000 -7.5136 18.1261 16.2821 18.1261 -1.78455 -15.608 16.282 -15.6079 -0.900664 GPRESSAVG: 1804000 -7.83407 17.9209 16.1533 18.358 -1.66992 -15.2539 15.9295 -15.6927 -0.472785 TIMING: 1804000 CPU: 4691.42, 0.00257342/step Wall: 4691.42, 0.00257342/step, 5.85882 hours remaining, 207.687500 MB of memory in use. ENERGY: 1804000 634.0499 1806.2662 1689.7893 104.3153 -212754.0551 18518.7204 0.0000 0.0000 34414.1221 -155586.7919 298.4571 -190000.9140 -155485.0548 298.4893 43.4960 75.3768 561093.8361 -3.3996 -3.3256 LDB: ============= START OF LOAD BALANCING ============== 4695.34 LDB: ============== END OF LOAD BALANCING =============== 4695.34 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4695.34 LDB: ============= START OF LOAD BALANCING ============== 4695.6 LDB: Largest compute 5841 load 0.023843 is 19.9% of average load 0.119653 LDB: Average compute 0.001333 is 1.1% of average load 0.119653 LDB: TIME 4695.61 LOAD: AVG 0.119653 MAX 0.163635 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.895 MB LDB: TIME 4695.61 LOAD: AVG 0.119653 MAX 0.163635 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.102 MB LDB: TIME 4695.61 LOAD: AVG 0.119653 MAX 0.163635 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.102 MB LDB: ============== END OF LOAD BALANCING =============== 4695.61 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4695.61 PRESSURE: 1805000 334.429 87.3421 180.635 87.3424 -103.498 43.74 180.635 43.7413 194.148 GPRESSURE: 1805000 401.783 205.926 134.704 61.4304 -79.4894 57.1911 181.763 -64.0221 205.131 PRESSAVG: 1805000 -2.21546 33.6252 11.6581 33.6252 -0.229055 -26.6552 11.6581 -26.6551 2.66575 GPRESSAVG: 1805000 -1.91838 33.6009 11.7192 33.0583 -0.251477 -26.5431 11.7143 -26.8891 2.38038 TIMING: 1805000 CPU: 4694.01, 0.00258998/step Wall: 4694.01, 0.00258998/step, 5.8958 hours remaining, 206.875000 MB of memory in use. ENERGY: 1805000 596.3948 1743.5769 1725.6140 102.7534 -212573.3419 18437.5575 0.0000 0.0000 34622.6263 -155344.8190 300.2654 -189967.4453 -155240.6759 298.8892 141.6930 175.8082 561388.8929 0.0737 0.0702 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1805000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1805000 WRITING COORDINATES TO RESTART FILE AT STEP 1805000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1805000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1806000 30.056 -88.1097 -89.8961 -88.11 217.085 199.84 -89.8962 199.841 198.921 GPRESSURE: 1806000 69.466 -125.949 -127.957 -42.3556 236.218 238.163 -79.6909 124.603 240.182 PRESSAVG: 1806000 18.1389 23.9816 13.2711 23.9816 4.15603 -3.39826 13.2711 -3.3983 -29.3013 GPRESSAVG: 1806000 18.213 24.3258 13.2048 24.0216 4.02198 -3.33755 13.2928 -3.78679 -29.5724 TIMING: 1806000 CPU: 4697.76, 0.00374632/step Wall: 4697.76, 0.00374632/step, 8.52703 hours remaining, 207.000000 MB of memory in use. ENERGY: 1806000 622.1378 1756.1667 1726.4254 105.5758 -212586.6368 18475.7348 0.0000 0.0000 34518.3452 -155382.2511 299.3610 -189900.5963 -155287.1391 298.9611 148.6874 181.9556 561266.4583 -2.3354 -2.4458 PRESSURE: 1807000 -256.731 97.9552 222.75 97.9554 48.6959 135.36 222.751 135.359 80.5947 GPRESSURE: 1807000 -174.9 180.38 220.29 6.96136 31.4474 113.517 246.374 131.923 127.075 PRESSAVG: 1807000 -10.1671 -15.8365 9.03018 -15.8365 -0.385298 15.5293 9.03015 15.5293 6.44226 GPRESSAVG: 1807000 -10.074 -16.5243 8.85869 -15.8722 -0.408674 15.1691 9.20731 15.8188 6.49272 TIMING: 1807000 CPU: 4700.34, 0.00258605/step Wall: 4700.34, 0.00258605/step, 5.88543 hours remaining, 207.000000 MB of memory in use. ENERGY: 1807000 607.0615 1791.6412 1719.0403 99.1501 -212267.5484 18214.9459 0.0000 0.0000 34563.3187 -155272.3906 299.7510 -189835.7093 -155179.4828 299.2773 -42.4802 -5.4590 562410.3425 -1.3701 -1.3300 PRESSURE: 1808000 -35.7619 -20.2934 -61.3552 -20.2933 -211.68 73.589 -61.3549 73.59 25.297 GPRESSURE: 1808000 5.10491 -14.1379 -94.3751 -101.63 -177.153 85.5869 -12.5654 89.7202 42.6671 PRESSAVG: 1808000 22.8803 -13.003 -13.5233 -13.003 -15.2442 -22.2127 -13.5233 -22.2127 -4.24371 GPRESSAVG: 1808000 22.8577 -12.485 -13.5736 -13.0005 -15.2832 -22.062 -13.4228 -22.5315 -3.9694 TIMING: 1808000 CPU: 4702.92, 0.00258111/step Wall: 4702.92, 0.00258111/step, 5.87347 hours remaining, 207.000000 MB of memory in use. ENERGY: 1808000 627.6774 1746.1363 1729.7056 116.1779 -212520.3339 18238.9930 0.0000 0.0000 34895.8612 -155165.7826 302.6350 -190061.6438 -155073.0277 300.1317 -74.0483 -43.1270 561839.1306 1.1308 1.2017 LDB: ============= START OF LOAD BALANCING ============== 4706.85 LDB: ============== END OF LOAD BALANCING =============== 4706.85 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4706.85 LDB: ============= START OF LOAD BALANCING ============== 4707.11 LDB: Largest compute 5841 load 0.026398 is 22.1% of average load 0.119684 LDB: Average compute 0.001341 is 1.1% of average load 0.119684 LDB: TIME 4707.12 LOAD: AVG 0.119684 MAX 0.161423 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.441 MB LDB: TIME 4707.12 LOAD: AVG 0.119684 MAX 0.161423 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.648 MB LDB: TIME 4707.12 LOAD: AVG 0.119684 MAX 0.161423 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.648 MB LDB: ============== END OF LOAD BALANCING =============== 4707.12 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4707.12 PRESSURE: 1809000 54.4848 -77.3987 -69.1226 -77.3989 -52.5055 56.3123 -69.1226 56.313 -368.956 GPRESSURE: 1809000 57.5871 -79.6419 -62.7559 -96.8613 -30.313 -42.7941 -90.5824 69.8421 -308.68 PRESSAVG: 1809000 -19.3102 2.29606 21.7349 2.29605 25.4298 13.557 21.7349 13.557 -5.6109 GPRESSAVG: 1809000 -19.276 2.42715 21.9399 2.48047 25.2364 13.9197 21.823 13.8134 -5.45308 TIMING: 1809000 CPU: 4705.52, 0.00259571/step Wall: 4705.52, 0.00259571/step, 5.90595 hours remaining, 207.777344 MB of memory in use. ENERGY: 1809000 611.6172 1774.4898 1705.0731 96.4056 -212016.2305 17933.9693 0.0000 0.0000 34534.9894 -155359.6861 299.5053 -189894.6755 -155261.7994 299.3140 -122.3256 -93.8018 560779.2629 0.1696 0.1691 PRESSURE: 1810000 35.1208 33.5573 30.6921 33.5558 72.7744 29.2264 30.692 29.2273 43.7811 GPRESSURE: 1810000 67.6391 99.5938 -104.678 41.7574 57.5236 139.525 144.667 -13.6365 130.94 PRESSAVG: 1810000 27.1749 -8.98423 9.44894 -8.98426 1.16414 0.65899 9.44897 0.659 -26.55 GPRESSAVG: 1810000 27.2075 -9.33303 9.31151 -8.32722 1.19079 0.715926 9.17123 0.541902 -26.7074 TIMING: 1810000 CPU: 4708.09, 0.00257452/step Wall: 4708.09, 0.00257452/step, 5.85704 hours remaining, 207.980469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1810000 610.6020 1775.9224 1735.2228 106.7018 -212636.1868 18386.1028 0.0000 0.0000 34660.5984 -155361.0366 300.5947 -190021.6350 -155268.1707 299.3566 50.5588 85.3677 562179.9352 0.5964 0.5636 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1810000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1810000 WRITING COORDINATES TO RESTART FILE AT STEP 1810000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1810000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1811000 -106.193 -16.6121 -49.2556 -16.6113 147.03 -29.9737 -49.2566 -29.9742 -26.2906 GPRESSURE: 1811000 -71.3243 -30.44 49.2787 -10.6863 164.68 -57.5724 -69.2449 -13.0899 14.5711 PRESSAVG: 1811000 5.25607 -7.34967 -5.166 -7.34969 -13.3197 -4.39535 -5.16599 -4.39534 23.627 GPRESSAVG: 1811000 5.27594 -6.86472 -4.66529 -7.96029 -13.393 -4.53286 -4.891 -4.42759 23.7363 TIMING: 1811000 CPU: 4710.77, 0.00267263/step Wall: 4710.77, 0.00267263/step, 6.0795 hours remaining, 207.980469 MB of memory in use. ENERGY: 1811000 596.8508 1833.3596 1718.2360 102.3487 -212600.5773 18308.5863 0.0000 0.0000 34665.8456 -155375.3502 300.6402 -190041.1958 -155280.4190 299.4723 4.8487 35.9756 561649.3274 5.1878 5.2064 PRESSURE: 1812000 39.9985 -22.1946 -57.317 -22.1946 -161.89 -19.6682 -57.3172 -19.6683 -79.7264 GPRESSURE: 1812000 63.536 -21.3998 -9.15266 5.62537 -93.3674 -50.5857 -34.8286 -7.05673 -88.277 PRESSAVG: 1812000 8.47817 -11.8678 -11.7962 -11.8678 3.033 35.1316 -11.7962 35.1316 3.44345 GPRESSAVG: 1812000 8.50409 -12.0681 -11.9714 -11.9057 2.66448 34.7782 -12.313 35.1243 3.37363 TIMING: 1812000 CPU: 4713.34, 0.00257798/step Wall: 4713.34, 0.00257798/step, 5.86347 hours remaining, 207.980469 MB of memory in use. ENERGY: 1812000 601.6397 1854.2296 1692.2361 102.5388 -212776.8115 18419.1661 0.0000 0.0000 34478.1537 -155628.8477 299.0124 -190107.0014 -155534.6043 298.7758 -67.2059 -39.3695 562845.9401 4.9849 4.8474 LDB: ============= START OF LOAD BALANCING ============== 4717.27 LDB: ============== END OF LOAD BALANCING =============== 4717.27 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4717.27 LDB: ============= START OF LOAD BALANCING ============== 4717.53 LDB: Largest compute 5841 load 0.025331 is 21.2% of average load 0.119593 LDB: Average compute 0.001345 is 1.1% of average load 0.119593 LDB: TIME 4717.54 LOAD: AVG 0.119593 MAX 0.162424 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.109 MB LDB: TIME 4717.54 LOAD: AVG 0.119593 MAX 0.162424 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.242 MB LDB: TIME 4717.54 LOAD: AVG 0.119593 MAX 0.162424 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.242 MB LDB: ============== END OF LOAD BALANCING =============== 4717.54 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4717.54 PRESSURE: 1813000 -264.48 -20.7573 58.4781 -20.7574 -84.6278 34.8335 58.4789 34.8355 -260.513 GPRESSURE: 1813000 -238.545 -35.5938 84.4029 -87.4369 -99.9766 109.983 49.318 9.31965 -166.258 PRESSAVG: 1813000 40.7935 13.863 24.805 13.863 -1.06319 15.3215 24.8049 15.3215 -39.9956 GPRESSAVG: 1813000 40.8432 13.6456 24.8358 13.125 -1.14323 15.1669 25.4542 15.4459 -40.19 TIMING: 1813000 CPU: 4715.94, 0.00259742/step Wall: 4715.94, 0.00259742/step, 5.90697 hours remaining, 207.183594 MB of memory in use. ENERGY: 1813000 585.6558 1767.9394 1710.8450 102.7682 -212021.4161 17819.9870 0.0000 0.0000 34730.7340 -155303.4867 301.2029 -190034.2207 -155210.0824 299.3285 -203.2069 -168.2597 560919.6094 -0.0884 -0.1634 PRESSURE: 1814000 2.02988 -88.5451 -11.3342 -88.5451 238.96 -16.4271 -11.3341 -16.4273 22.8869 GPRESSURE: 1814000 54.3115 -66.2973 53.386 -106.444 264.569 69.8974 -25.9341 -39.0088 41.6654 PRESSAVG: 1814000 5.56995 -9.95934 4.99467 -9.95929 -28.737 21.0129 4.99464 21.0129 45.587 GPRESSAVG: 1814000 5.2946 -10.3186 5.06699 -9.28976 -28.3444 20.9613 5.05887 20.8596 45.3575 TIMING: 1814000 CPU: 4718.53, 0.00258571/step Wall: 4718.53, 0.00258571/step, 5.87961 hours remaining, 207.386719 MB of memory in use. ENERGY: 1814000 604.9319 1812.1194 1710.0503 109.8201 -212427.1365 18246.6590 0.0000 0.0000 34549.5201 -155394.0358 299.6314 -189943.5560 -155300.6721 299.5327 87.9590 120.1818 561980.0594 7.4733 7.4359 PRESSURE: 1815000 123.873 -40.8086 -50.2843 -40.808 194.379 -41.5635 -50.2852 -41.565 212.479 GPRESSURE: 1815000 175.127 -63.2473 0.793703 -66.4627 215.342 -112.426 -119.576 -35.0202 249.51 PRESSAVG: 1815000 11.6522 8.80543 -16.2123 8.80542 7.73966 2.0745 -16.2122 2.07451 -5.75435 GPRESSAVG: 1815000 11.7523 9.21783 -16.3562 7.95399 7.57964 2.48636 -16.599 1.76794 -5.63623 TIMING: 1815000 CPU: 4721.11, 0.00258123/step Wall: 4721.11, 0.00258123/step, 5.86871 hours remaining, 207.386719 MB of memory in use. ENERGY: 1815000 607.6507 1808.2422 1713.7053 110.1893 -212661.6685 18637.8977 0.0000 0.0000 34548.0970 -155235.8863 299.6190 -189783.9833 -155134.8677 299.4943 176.9102 213.3260 560541.5132 4.5458 4.5652 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1815000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1815000 WRITING COORDINATES TO RESTART FILE AT STEP 1815000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1815000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1816000 153.789 270.837 -80.2878 270.837 -206.406 88.3699 -80.2884 88.3704 92.6844 GPRESSURE: 1816000 146.108 274.05 -94.0749 242.717 -142.605 42.7513 -66.2285 155.358 115.872 PRESSAVG: 1816000 -10.2664 -16.1548 -23.4605 -16.1548 6.19395 7.33668 -23.4605 7.33669 18.8456 GPRESSAVG: 1816000 -10.1416 -16.625 -23.4819 -15.5432 6.29626 7.35181 -23.4165 7.2475 18.5597 TIMING: 1816000 CPU: 4723.71, 0.00259782/step Wall: 4723.71, 0.00259782/step, 5.9057 hours remaining, 207.386719 MB of memory in use. ENERGY: 1816000 633.4311 1784.7813 1717.5041 87.7403 -212830.2477 18515.4086 0.0000 0.0000 34413.0387 -155678.3436 298.4477 -190091.3823 -155586.4471 298.8652 13.3561 39.7915 561474.1592 4.9244 4.9048 LDB: ============= START OF LOAD BALANCING ============== 4727.63 LDB: ============== END OF LOAD BALANCING =============== 4727.63 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4727.63 LDB: ============= START OF LOAD BALANCING ============== 4727.89 LDB: Largest compute 5841 load 0.025146 is 21.0% of average load 0.119592 LDB: Average compute 0.001337 is 1.1% of average load 0.119592 LDB: TIME 4727.89 LOAD: AVG 0.119592 MAX 0.162389 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.465 MB LDB: TIME 4727.89 LOAD: AVG 0.119592 MAX 0.162389 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.465 MB LDB: TIME 4727.89 LOAD: AVG 0.119592 MAX 0.162389 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.465 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4727.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4727.9 PRESSURE: 1817000 -84.5905 35.8915 7.08605 35.8911 60.4098 6.37676 7.08754 6.37808 23.1579 GPRESSURE: 1817000 -71.6869 -2.67861 26.3277 66.3896 104.558 57.4683 31.7577 -11.9225 73.5857 PRESSAVG: 1817000 -8.7099 13.9617 -1.64567 13.9617 12.9422 36.228 -1.64567 36.228 10.0429 GPRESSAVG: 1817000 -8.96854 14.2258 -1.30287 13.5005 12.7786 36.5197 -1.63709 36.0757 10.2553 TIMING: 1817000 CPU: 4726.3, 0.00259069/step Wall: 4726.3, 0.00259069/step, 5.88878 hours remaining, 208.367188 MB of memory in use. ENERGY: 1817000 591.6500 1752.3107 1733.9147 112.8701 -212566.6676 18283.8734 0.0000 0.0000 34529.0588 -155562.9898 299.4539 -190092.0486 -155468.8660 298.6652 -0.3409 35.4856 561015.2899 4.7584 4.6885 PRESSURE: 1818000 -179.444 80.4455 203.907 80.4466 -62.3828 -2.15833 203.907 -2.15958 -127.079 GPRESSURE: 1818000 -166.555 29.7864 181.868 91.2748 -54.2724 -89.7218 200.486 73.7786 -45.8608 PRESSAVG: 1818000 -9.48253 6.51968 -9.62558 6.51967 6.45829 -16.4581 -9.62558 -16.4581 -12.8809 GPRESSAVG: 1818000 -9.46377 6.11841 -9.78977 6.73364 6.65652 -17.0361 -9.51314 -16.2946 -13.1494 TIMING: 1818000 CPU: 4728.88, 0.00257804/step Wall: 4728.88, 0.00257804/step, 5.85931 hours remaining, 208.367188 MB of memory in use. ENERGY: 1818000 632.9326 1795.5664 1732.1107 105.7546 -212711.5455 18329.5382 0.0000 0.0000 34553.0076 -155562.6355 299.6616 -190115.6430 -155477.7412 298.6902 -122.9685 -88.8962 562163.5405 -5.3017 -5.3189 PRESSURE: 1819000 -172.837 -22.3147 -149.296 -22.3141 -217.039 -83.1396 -149.296 -83.1407 -226.364 GPRESSURE: 1819000 -186.201 -11.5639 -117.25 -60.1693 -153.026 -67.9479 -145.484 -39.1546 -182.66 PRESSAVG: 1819000 -10.1244 -20.7232 -32.4795 -20.7232 27.0314 14.7477 -32.4795 14.7477 -22.5357 GPRESSAVG: 1819000 -10.4356 -20.5335 -32.3169 -20.703 26.8982 14.9118 -32.6914 14.3473 -22.3672 TIMING: 1819000 CPU: 4731.46, 0.00258281/step Wall: 4731.46, 0.00258281/step, 5.86944 hours remaining, 208.570312 MB of memory in use. ENERGY: 1819000 618.8090 1797.9663 1732.5058 121.4347 -212217.9519 18187.1098 0.0000 0.0000 34447.4497 -155312.6765 298.7461 -189760.1263 -155222.3991 299.1016 -205.4137 -173.9620 564297.9526 -1.8762 -1.9682 PRESSURE: 1820000 69.3551 254.552 -112.131 254.552 -394.014 48.8436 -112.131 48.8442 -17.6529 GPRESSURE: 1820000 91.9018 327.282 -119.572 275.012 -391.292 44.9143 -26.3586 -52.834 58.7973 PRESSAVG: 1820000 -10.4756 -11.4304 12.0087 -11.4304 32.5607 8.79639 12.0087 8.79639 -26.1331 GPRESSAVG: 1820000 -10.4411 -11.3962 11.7466 -11.496 32.972 8.50907 12.2094 9.10129 -26.59 TIMING: 1820000 CPU: 4734.04, 0.00258295/step Wall: 4734.04, 0.00258295/step, 5.86905 hours remaining, 208.570312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1820000 615.1365 1783.3342 1699.9900 96.1431 -212249.4277 18139.9581 0.0000 0.0000 34695.0176 -155219.8483 300.8932 -189914.8659 -155122.3803 299.3158 -114.1039 -80.1975 562680.6543 -1.3493 -1.3530 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1820000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1820000 WRITING COORDINATES TO RESTART FILE AT STEP 1820000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1820000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 4737.99 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 4737.99 LDB: =============== DONE WITH MIGRATION ================ 4737.99 LDB: ============= START OF LOAD BALANCING ============== 4738.25 LDB: Largest compute 5841 load 0.026390 is 22.1% of average load 0.119606 LDB: Average compute 0.001334 is 1.1% of average load 0.119606 LDB: TIME 4738.25 LOAD: AVG 0.119606 MAX 0.164873 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.645 MB LDB: TIME 4738.25 LOAD: AVG 0.119606 MAX 0.164873 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.781 MB LDB: TIME 4738.25 LOAD: AVG 0.119606 MAX 0.164873 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.781 MB LDB: ============== END OF LOAD BALANCING =============== 4738.25 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4738.26 PRESSURE: 1821000 -128.236 -189.789 -85.3791 -189.789 -26.222 -211.175 -85.3803 -211.176 33.3954 GPRESSURE: 1821000 -118.275 -193.63 -84.5002 -168.105 4.94033 -205.686 -41.0886 -178.883 95.8336 PRESSAVG: 1821000 29.8778 -15.4106 -21.7931 -15.4106 -16.5224 13.6424 -21.7931 13.6424 -7.74183 GPRESSAVG: 1821000 29.9843 -15.1866 -21.6723 -15.7439 -16.86 13.2894 -21.4967 13.8353 -7.60859 TIMING: 1821000 CPU: 4736.65, 0.00261196/step Wall: 4736.65, 0.00261196/step, 5.93424 hours remaining, 207.464844 MB of memory in use. ENERGY: 1821000 603.3376 1770.4480 1715.6923 108.0711 -212383.3051 18361.3532 0.0000 0.0000 34424.0012 -155400.4016 298.5428 -189824.4028 -155317.4642 299.0391 -40.3542 -5.8338 562586.1883 1.8712 1.8386 PRESSURE: 1822000 -191.75 85.9764 20.4636 85.9773 110.523 -28.4454 20.4634 -28.4456 -160.657 GPRESSURE: 1822000 -217.039 110.481 61.5662 59.5912 175.064 101.057 14.0948 -20.7265 -91.8759 PRESSAVG: 1822000 2.82853 1.17915 0.978416 1.17916 23.1918 -16.1871 0.978416 -16.1871 -8.35109 GPRESSAVG: 1822000 2.81739 0.818003 1.31591 1.29309 23.2284 -16.005 0.325086 -16.4286 -8.35245 TIMING: 1822000 CPU: 4739.24, 0.0025823/step Wall: 4739.24, 0.0025823/step, 5.86611 hours remaining, 207.667969 MB of memory in use. ENERGY: 1822000 608.4263 1796.9358 1729.8851 119.0869 -212446.3097 18244.3113 0.0000 0.0000 34448.1674 -155499.4971 298.7524 -189947.6644 -155396.8219 298.6244 -80.6279 -44.6170 561924.6603 5.8898 5.8978 PRESSURE: 1823000 114.679 96.3987 46.7381 96.3992 204.172 -0.204784 46.7377 -0.203585 74.2517 GPRESSURE: 1823000 136.888 145.789 37.0451 65.6404 240.527 19.0985 51.2147 34.1143 103.377 PRESSAVG: 1823000 -1.90567 17.9818 -6.11688 17.9818 14.3334 6.17323 -6.11693 6.17324 -14.3432 GPRESSAVG: 1823000 -1.82191 17.9721 -6.56845 18.4205 14.0683 6.60232 -5.78593 6.31511 -14.2639 TIMING: 1823000 CPU: 4741.81, 0.00257808/step Wall: 4741.81, 0.00257808/step, 5.85583 hours remaining, 207.667969 MB of memory in use. ENERGY: 1823000 650.4138 1782.0620 1712.2727 96.5452 -212457.3135 18510.0462 0.0000 0.0000 34306.4967 -155399.4768 297.5237 -189705.9736 -155313.5035 298.6391 131.0343 160.2642 560781.0947 -0.6385 -0.6725 PRESSURE: 1824000 -183.123 50.9516 -201.466 50.9516 -126.839 230.79 -201.467 230.79 -435.53 GPRESSURE: 1824000 -99.3559 48.8404 -77.0253 -5.18918 -142.91 151.78 -213.416 222.687 -393.079 PRESSAVG: 1824000 -18.0703 19.3305 -29.0199 19.3305 -8.79301 -3.8861 -29.0199 -3.88614 19.1975 GPRESSAVG: 1824000 -18.0372 19.2611 -28.7444 19.5137 -8.69044 -3.87325 -29.2461 -3.75044 18.9022 TIMING: 1824000 CPU: 4744.39, 0.00258174/step Wall: 4744.39, 0.00258174/step, 5.86341 hours remaining, 207.667969 MB of memory in use. ENERGY: 1824000 615.2777 1783.1331 1734.7738 111.1679 -211802.1492 17840.4258 0.0000 0.0000 34478.1636 -155239.2072 299.0125 -189717.3708 -155149.4588 299.0360 -248.4975 -211.7819 563598.4998 -2.5553 -2.6085 LDB: ============= START OF LOAD BALANCING ============== 4748.32 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 4748.32 LDB: =============== DONE WITH MIGRATION ================ 4748.33 LDB: ============= START OF LOAD BALANCING ============== 4748.58 LDB: Largest compute 5841 load 0.026538 is 22.2% of average load 0.119662 LDB: Average compute 0.001336 is 1.1% of average load 0.119662 LDB: TIME 4748.59 LOAD: AVG 0.119662 MAX 0.163223 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.988 MB LDB: TIME 4748.59 LOAD: AVG 0.119662 MAX 0.163223 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.062 MB LDB: TIME 4748.59 LOAD: AVG 0.119662 MAX 0.163223 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.062 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4748.59 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4748.59 PRESSURE: 1825000 -34.842 -37.4842 -0.380597 -37.484 -263.964 10.1541 -0.381036 10.1532 99.1863 GPRESSURE: 1825000 -33.4354 -39.8699 55.3576 -96.3633 -205.053 -16.1442 -7.78709 39.7026 126.06 PRESSAVG: 1825000 11.2322 -62.1818 6.78295 -62.1819 12.3665 14.8493 6.78294 14.8493 -22.3202 GPRESSAVG: 1825000 11.2504 -61.9952 6.34758 -62.2118 12.7255 14.823 6.77177 14.7896 -22.5592 TIMING: 1825000 CPU: 4747, 0.00260096/step Wall: 4747, 0.00260096/step, 5.90636 hours remaining, 208.917969 MB of memory in use. ENERGY: 1825000 593.9570 1818.3452 1735.4494 98.6277 -212459.8509 18305.9966 0.0000 0.0000 34591.7114 -155315.7637 299.9973 -189907.4751 -155226.3303 299.5004 -66.5399 -37.4760 561879.5591 0.4262 0.4723 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1825000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1825000 WRITING COORDINATES TO RESTART FILE AT STEP 1825000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1825000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1826000 49.1924 77.7492 25.8666 77.7489 -302.828 -43.6534 25.8662 -43.6524 -132.279 GPRESSURE: 1826000 85.4374 24.4517 24.6962 111.608 -236.693 -90.6874 -11.6802 17.191 -139.045 PRESSAVG: 1826000 -5.7702 -24.4783 -9.13754 -24.4783 22.1433 -11.1707 -9.13756 -11.1707 -4.75021 GPRESSAVG: 1826000 -5.92937 -24.4431 -8.43339 -24.5131 22.0792 -11.5727 -9.49719 -11.082 -4.467 TIMING: 1826000 CPU: 4749.65, 0.00265746/step Wall: 4749.65, 0.00265746/step, 6.0339 hours remaining, 209.246094 MB of memory in use. ENERGY: 1826000 578.2610 1779.9623 1703.5100 95.4294 -211850.2747 17882.0234 0.0000 0.0000 34395.0338 -155416.0549 298.2916 -189811.0888 -155318.6267 299.0114 -128.6382 -96.7669 560663.8697 3.8743 3.8943 PRESSURE: 1827000 29.2449 -29.2926 41.4475 -29.2927 -44.8745 -60.8759 41.4476 -60.8756 156.545 GPRESSURE: 1827000 91.8408 27.3005 81.4831 -86.1543 -41.2033 -39.1627 28.745 7.62388 183.509 PRESSAVG: 1827000 -8.43056 13.3898 -5.10727 13.3899 -20.2236 -11.4464 -5.10728 -11.4465 29.9925 GPRESSAVG: 1827000 -8.49372 13.4441 -5.08445 13.338 -20.3888 -11.174 -4.6623 -11.8232 30.1425 TIMING: 1827000 CPU: 4752.23, 0.00257907/step Wall: 4752.23, 0.00257907/step, 5.85521 hours remaining, 209.375000 MB of memory in use. ENERGY: 1827000 579.7183 1866.1781 1702.9470 107.0854 -212372.7807 18252.3559 0.0000 0.0000 34620.6314 -155243.8646 300.2481 -189864.4960 -155153.5788 298.9043 46.9718 78.0487 560996.8319 0.4461 0.4200 PRESSURE: 1828000 107.231 -39.7078 46.0252 -39.7076 -63.6078 -3.4906 46.0246 -3.49209 -203.874 GPRESSURE: 1828000 180.583 -9.1667 -76.3069 -64.0741 -21.7839 -67.1187 87.9578 -50.166 -217.504 PRESSAVG: 1828000 25.6471 -5.949 -10.2965 -5.94901 -15.2847 11.9529 -10.2965 11.9529 -8.05239 GPRESSAVG: 1828000 26.0628 -6.21544 -10.5586 -5.58243 -15.3083 11.6894 -10.4688 12.319 -8.22781 TIMING: 1828000 CPU: 4754.82, 0.00258959/step Wall: 4754.82, 0.00258959/step, 5.87837 hours remaining, 209.375000 MB of memory in use. ENERGY: 1828000 578.5168 1806.9257 1715.0721 97.4847 -212341.5256 18268.2885 0.0000 0.0000 34388.0452 -155487.1926 298.2310 -189875.2378 -155389.2238 299.2395 -53.4169 -19.5682 562472.7777 0.7700 0.8422 LDB: ============= START OF LOAD BALANCING ============== 4758.75 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 4758.75 LDB: =============== DONE WITH MIGRATION ================ 4758.76 LDB: ============= START OF LOAD BALANCING ============== 4759.02 LDB: Largest compute 5841 load 0.025905 is 21.7% of average load 0.119634 LDB: Average compute 0.001331 is 1.1% of average load 0.119634 LDB: TIME 4759.02 LOAD: AVG 0.119634 MAX 0.162138 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.34 MB LDB: TIME 4759.02 LOAD: AVG 0.119634 MAX 0.162138 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.539 MB LDB: TIME 4759.02 LOAD: AVG 0.119634 MAX 0.162138 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.539 MB LDB: ============== END OF LOAD BALANCING =============== 4759.02 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4759.03 PRESSURE: 1829000 61.3009 -37.5775 39.2245 -37.5778 125.814 37.3369 39.2234 37.3365 7.10468 GPRESSURE: 1829000 89.35 -58.1385 100.983 -31.5149 206.079 63.8821 67.0118 4.64872 -3.73565 PRESSAVG: 1829000 -1.0695 -18.422 -20.7874 -18.422 1.65674 5.1749 -20.7874 5.17485 22.2994 GPRESSAVG: 1829000 -1.25723 -18.2387 -20.5575 -18.5575 1.5923 4.97439 -20.3914 5.35239 22.4355 TIMING: 1829000 CPU: 4757.43, 0.00260456/step Wall: 4757.43, 0.00260456/step, 5.91163 hours remaining, 208.531250 MB of memory in use. ENERGY: 1829000 620.6407 1753.3630 1711.8073 98.2519 -212477.3949 18346.1699 0.0000 0.0000 34570.7052 -155376.4569 299.8151 -189947.1621 -155282.5616 299.1252 64.7398 97.2311 560866.8436 7.6289 7.5902 PRESSURE: 1830000 5.77778 -120.812 -2.47574 -120.812 -42.3159 -131.159 -2.47664 -131.159 -63.8317 GPRESSURE: 1830000 9.92891 -144.884 -60.97 -172.498 -51.8031 -101.823 93.7818 -100.553 26.1831 PRESSAVG: 1830000 16.1196 9.23542 5.09869 9.23539 -7.75272 5.88696 5.09871 5.88696 13.2263 GPRESSAVG: 1830000 16.1655 9.03733 5.04141 9.24132 -7.46065 6.40065 4.8869 5.55779 13.1837 TIMING: 1830000 CPU: 4760.02, 0.00259143/step Wall: 4760.02, 0.00259143/step, 5.8811 hours remaining, 208.789062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1830000 615.5220 1783.2425 1708.7593 105.8303 -212404.2185 18115.5594 0.0000 0.0000 34613.9830 -155461.3221 300.1904 -190075.3051 -155367.8807 299.2341 -33.4566 -5.2304 561098.7289 7.1977 7.2962 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1830000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1830000 WRITING COORDINATES TO RESTART FILE AT STEP 1830000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1830000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1831000 132.817 128.604 207.323 128.604 -63.8655 67.0185 207.323 67.0182 42.7489 GPRESSURE: 1831000 161.248 80.0562 186.424 150.28 -37.4939 111.208 180.773 28.521 85.8395 PRESSAVG: 1831000 1.65392 -19.4167 2.35314 -19.4167 1.96838 -5.38578 2.35313 -5.38578 -8.11282 GPRESSAVG: 1831000 1.80198 -19.4893 2.7365 -19.3331 1.63625 -4.93138 2.13679 -5.52374 -7.8852 TIMING: 1831000 CPU: 4762.64, 0.00262499/step Wall: 4762.64, 0.00262499/step, 5.95653 hours remaining, 208.949219 MB of memory in use. ENERGY: 1831000 584.8119 1823.2718 1718.3422 105.6371 -212478.0144 18276.9861 0.0000 0.0000 34397.8809 -155571.0843 298.3163 -189968.9652 -155479.0217 298.8822 37.2335 69.8644 561477.3480 -1.4968 -1.4823 PRESSURE: 1832000 31.6609 -3.16015 -34.7842 -3.16154 -100.625 -16.0584 -34.7849 -16.0577 69.4475 GPRESSURE: 1832000 63.4068 -26.5967 25.2959 39.7888 -20.6505 -59.7086 -32.8506 -27.1309 52.2408 PRESSAVG: 1832000 5.02502 4.44358 36.1543 4.4436 -5.72147 -1.91464 36.1543 -1.91463 17.7746 GPRESSAVG: 1832000 5.03911 4.824 35.9933 4.70209 -5.57664 -2.68571 36.2495 -1.76575 17.6926 TIMING: 1832000 CPU: 4765.23, 0.00258959/step Wall: 4765.23, 0.00258959/step, 5.87548 hours remaining, 208.949219 MB of memory in use. ENERGY: 1832000 597.7751 1768.2326 1733.3007 104.8354 -212604.7660 18315.0581 0.0000 0.0000 34376.8837 -155708.6805 298.1342 -190085.5642 -155607.6053 298.5276 0.1612 31.6657 561904.9263 5.6927 5.7183 LDB: ============= START OF LOAD BALANCING ============== 4769.16 LDB: ============== END OF LOAD BALANCING =============== 4769.16 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4769.16 LDB: ============= START OF LOAD BALANCING ============== 4769.42 LDB: Largest compute 5841 load 0.025819 is 21.6% of average load 0.119661 LDB: Average compute 0.001331 is 1.1% of average load 0.119661 LDB: TIME 4769.43 LOAD: AVG 0.119661 MAX 0.167312 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.93 MB LDB: TIME 4769.43 LOAD: AVG 0.119661 MAX 0.167313 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.93 MB LDB: TIME 4769.43 LOAD: AVG 0.119661 MAX 0.167313 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.93 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4769.43 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4769.43 PRESSURE: 1833000 -76.6695 -157.312 38.9647 -157.312 -40.8397 -150.511 38.9647 -150.511 111.094 GPRESSURE: 1833000 -74.0913 -239.533 -13.3034 -165.948 20.9812 -85.7035 43.2703 -193.608 153.374 PRESSAVG: 1833000 -14.3191 -3.64978 0.437652 -3.6498 5.84792 14.9679 0.437665 14.9679 4.62095 GPRESSAVG: 1833000 -14.6293 -3.96324 0.579092 -3.54063 5.74407 15.2199 0.399903 15.2529 4.96082 TIMING: 1833000 CPU: 4767.84, 0.00260471/step Wall: 4767.84, 0.00260471/step, 5.90907 hours remaining, 209.398438 MB of memory in use. ENERGY: 1833000 618.5321 1765.3879 1740.2743 100.2406 -212206.0845 18115.5140 0.0000 0.0000 34332.8200 -155533.3155 297.7520 -189866.1355 -155446.2359 298.5580 -2.1385 33.4213 561411.0731 -1.2834 -1.3081 PRESSURE: 1834000 -94.8279 -111.246 -71.4853 -111.246 40.9984 89.3131 -71.4862 89.314 -85.9079 GPRESSURE: 1834000 -36.0623 -171.154 -33.28 -150.34 47.3111 84.2577 -5.01168 81.0065 -70.8592 PRESSAVG: 1834000 -11.7364 -18.4293 12.7209 -18.4294 30.5538 -12.7346 12.7208 -12.7345 -28.3579 GPRESSAVG: 1834000 -11.7348 -18.2401 12.5553 -18.5551 30.8801 -12.4952 13.2294 -12.7013 -28.6653 TIMING: 1834000 CPU: 4770.42, 0.00258657/step Wall: 4770.42, 0.00258657/step, 5.8672 hours remaining, 209.535156 MB of memory in use. ENERGY: 1834000 605.0156 1846.7808 1750.4121 106.1957 -212541.2299 18074.7665 0.0000 0.0000 34500.4971 -155657.5621 299.2062 -190158.0592 -155561.1432 298.5976 -46.5791 -19.8701 561052.7222 -3.1802 -3.1733 PRESSURE: 1835000 -189.144 -53.9603 45.1722 -53.9595 -200.607 -67.1596 45.174 -67.1601 -0.6434 GPRESSURE: 1835000 -158.749 16.803 35.6619 -103.553 -127.684 -87.7476 27.5151 3.61066 2.25731 PRESSAVG: 1835000 -8.24681 -6.84182 16.8818 -6.84181 -2.48589 12.1858 16.8818 12.1858 5.99684 GPRESSAVG: 1835000 -8.17577 -6.95242 17.1423 -6.89938 -2.55501 11.6912 16.5703 12.1568 6.01085 TIMING: 1835000 CPU: 4773.02, 0.00259128/step Wall: 4773.02, 0.00259128/step, 5.87717 hours remaining, 209.535156 MB of memory in use. ENERGY: 1835000 622.7035 1768.0606 1719.8026 101.4063 -212261.5856 17814.6931 0.0000 0.0000 34447.2041 -155787.7154 298.7440 -190234.9196 -155692.5122 297.9857 -130.1314 -94.7249 560567.1260 -1.5786 -1.5733 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1835000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1835000 WRITING COORDINATES TO RESTART FILE AT STEP 1835000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1835000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1836000 -186.234 -134.458 -165.955 -134.458 -276.228 100.365 -165.956 100.363 -623.831 GPRESSURE: 1836000 -129.396 -181.82 -184.702 -131.388 -283.953 44.0964 -198.578 145.669 -571.387 PRESSAVG: 1836000 10.8082 -19.5307 28.509 -19.5307 -16.3499 26.5579 28.509 26.5578 16.5792 GPRESSAVG: 1836000 11.0434 -19.7066 27.8702 -19.2082 -16.376 26.9256 29.0195 26.5131 16.3251 TIMING: 1836000 CPU: 4775.63, 0.00261001/step Wall: 4775.63, 0.00261001/step, 5.91892 hours remaining, 209.679688 MB of memory in use. ENERGY: 1836000 601.9123 1736.1163 1729.1282 102.6486 -211960.0384 17823.2903 0.0000 0.0000 34181.6769 -155785.2656 296.4412 -189966.9425 -155682.0565 297.8122 -362.0978 -328.2453 564035.9032 3.6791 3.6642 LDB: ============= START OF LOAD BALANCING ============== 4779.55 LDB: ============== END OF LOAD BALANCING =============== 4779.56 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4779.56 LDB: ============= START OF LOAD BALANCING ============== 4779.82 LDB: Largest compute 5841 load 0.026378 is 22.0% of average load 0.119656 LDB: Average compute 0.001329 is 1.1% of average load 0.119656 LDB: TIME 4779.82 LOAD: AVG 0.119656 MAX 0.16524 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.684 MB LDB: TIME 4779.82 LOAD: AVG 0.119656 MAX 0.16524 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.758 MB LDB: TIME 4779.82 LOAD: AVG 0.119656 MAX 0.16524 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.758 MB LDB: ============== END OF LOAD BALANCING =============== 4779.82 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4779.83 PRESSURE: 1837000 -259.157 -141.643 -80.7154 -141.643 -318.298 24.0853 -80.7157 24.0842 -245.689 GPRESSURE: 1837000 -247.749 -60.705 -74.1228 -158.657 -280.964 114.641 -112.688 -23.2131 -208.005 PRESSAVG: 1837000 9.65042 -8.84916 -6.95733 -8.84914 -45.4463 3.68273 -6.95733 3.68272 17.4162 GPRESSAVG: 1837000 9.74171 -8.87497 -6.64268 -8.81519 -45.8573 3.86171 -7.39741 3.45712 17.629 TIMING: 1837000 CPU: 4778.22, 0.00259963/step Wall: 4778.22, 0.00259963/step, 5.89465 hours remaining, 206.437500 MB of memory in use. ENERGY: 1837000 633.9322 1784.3451 1724.2894 109.9486 -211633.9650 17599.4603 0.0000 0.0000 34254.4846 -155527.5047 297.0727 -189781.9893 -155440.7911 298.5125 -274.3814 -245.5727 561563.8507 -6.1265 -6.1622 PRESSURE: 1838000 38.4637 -10.943 45.9876 -10.944 -105.773 62.9004 45.9885 62.8988 377.357 GPRESSURE: 1838000 61.2296 33.2793 100.122 -26.7865 10.3899 53.0028 -26.0716 72.0825 326.916 PRESSAVG: 1838000 7.9974 25.2514 -9.13264 25.2513 16.6502 -16.2785 -9.13262 -16.2785 -12.3182 GPRESSAVG: 1838000 8.13325 25.4531 -8.68066 25.1846 16.6668 -16.4523 -9.15561 -16.0367 -12.5098 TIMING: 1838000 CPU: 4780.81, 0.00258355/step Wall: 4780.81, 0.00258355/step, 5.85747 hours remaining, 206.437500 MB of memory in use. ENERGY: 1838000 636.9193 1843.3581 1702.3953 91.7106 -212328.3582 18378.8807 0.0000 0.0000 34360.4774 -155314.6167 297.9919 -189675.0941 -155218.9626 298.8603 103.3493 132.8451 560509.3748 4.1098 4.0968 PRESSURE: 1839000 -173.674 12.7795 9.25366 12.7794 -19.4478 -72.931 9.25359 -72.9316 -84.5348 GPRESSURE: 1839000 -151.25 10.286 -4.61352 -61.8548 25.6984 -128.521 67.678 -21.1573 -73.2293 PRESSAVG: 1839000 5.11965 4.57626 -16.2252 4.57629 -21.0945 17.7146 -16.2252 17.7146 2.71645 GPRESSAVG: 1839000 5.29125 4.53603 -16.1014 4.92536 -21.1882 17.9045 -16.4397 17.7197 2.98526 TIMING: 1839000 CPU: 4783.4, 0.0025912/step Wall: 4783.4, 0.0025912/step, 5.87411 hours remaining, 206.437500 MB of memory in use. ENERGY: 1839000 598.2501 1811.3189 1701.0882 87.3621 -212141.4220 18105.4789 0.0000 0.0000 34642.2326 -155195.6912 300.4354 -189837.9238 -155102.0571 300.0471 -92.5522 -66.2602 561327.8669 -4.4195 -4.3039 PRESSURE: 1840000 28.8104 88.0297 91.161 88.0291 -53.171 44.5832 91.162 44.5834 33.2822 GPRESSURE: 1840000 -14.459 59.7458 219.981 65.2542 22.6643 -44.3118 80.1586 57.9392 96.7765 PRESSAVG: 1840000 8.43543 17.5431 4.52995 17.5431 8.63329 -16.5219 4.52994 -16.5219 -12.9042 GPRESSAVG: 1840000 8.65051 17.4704 3.63965 17.1822 8.59645 -16.5253 5.37975 -16.6028 -13.0473 TIMING: 1840000 CPU: 4785.99, 0.00258675/step Wall: 4785.99, 0.00258675/step, 5.8633 hours remaining, 206.437500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1840000 626.2881 1772.8623 1725.5751 107.2801 -212393.6596 18298.3407 0.0000 0.0000 34337.8376 -155525.4758 297.7955 -189863.3134 -155431.9094 299.1227 2.9739 34.9939 561789.6092 1.3882 1.3999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1840000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1840000 WRITING COORDINATES TO RESTART FILE AT STEP 1840000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1840000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 4790 LDB: ============== END OF LOAD BALANCING =============== 4790 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4790.01 LDB: ============= START OF LOAD BALANCING ============== 4790.27 LDB: Largest compute 5840 load 0.025238 is 21.1% of average load 0.119619 LDB: Average compute 0.001336 is 1.1% of average load 0.119619 LDB: TIME 4790.27 LOAD: AVG 0.119619 MAX 0.165074 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.105 MB LDB: TIME 4790.27 LOAD: AVG 0.119619 MAX 0.165074 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.109 MB LDB: TIME 4790.27 LOAD: AVG 0.119619 MAX 0.165074 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.109 MB LDB: ============== END OF LOAD BALANCING =============== 4790.27 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4790.28 PRESSURE: 1841000 -31.092 -181.804 -97.3999 -181.804 -36.8601 -32.2953 -97.4005 -32.2975 -22.5614 GPRESSURE: 1841000 30.0369 -177.103 -97.6933 -165.894 -4.79141 -83.3663 -53.5286 0.105682 -12.3965 PRESSAVG: 1841000 -6.23649 4.03095 -14.2378 4.03096 -13.2783 -5.80664 -14.2378 -5.80664 11.3382 GPRESSAVG: 1841000 -6.36872 3.72678 -13.9524 4.31098 -13.2379 -5.47028 -14.5847 -5.76609 11.3447 TIMING: 1841000 CPU: 4788.68, 0.00269045/step Wall: 4788.68, 0.00269045/step, 6.09761 hours remaining, 206.929688 MB of memory in use. ENERGY: 1841000 603.9968 1792.4258 1708.1980 100.1823 -212810.7938 18344.0641 0.0000 0.0000 34362.0342 -155899.8926 298.0054 -190261.9268 -155797.8047 298.2507 -30.1712 4.2830 562178.3699 -2.7255 -2.7540 PRESSURE: 1842000 346.993 -47.0235 -52.6101 -47.0238 -4.77865 -117.621 -52.6104 -117.622 279.63 GPRESSURE: 1842000 378.881 -92.1589 -14.1869 -28.4614 3.38476 -66.3455 -62.9234 -60.2273 344.493 PRESSAVG: 1842000 -0.149648 3.21975 -11.2143 3.21971 -9.71515 24.4412 -11.2143 24.4411 1.54039 GPRESSAVG: 1842000 -0.494739 3.29173 -10.3549 3.3126 -9.6362 24.6028 -11.586 23.927 1.97237 TIMING: 1842000 CPU: 4791.26, 0.00258647/step Wall: 4791.26, 0.00258647/step, 5.86123 hours remaining, 207.011719 MB of memory in use. ENERGY: 1842000 603.5772 1758.8108 1727.2545 97.3620 -212854.5720 18634.2197 0.0000 0.0000 34237.4408 -155795.9069 296.9248 -190033.3477 -155705.3706 297.7249 207.2814 242.2529 561337.0250 -2.7748 -2.7195 PRESSURE: 1843000 64.7628 -101.619 -67.2287 -101.62 -158.457 84.0325 -67.2285 84.0329 69.6001 GPRESSURE: 1843000 126.556 -96.0619 -78.6306 -112.064 -94.9211 134.731 -72.5224 137.037 38.0761 PRESSAVG: 1843000 6.86184 -25.115 -10.413 -25.115 -12.4014 -1.59269 -10.4131 -1.5927 14.1242 GPRESSAVG: 1843000 6.88563 -24.9114 -10.6641 -25.1872 -12.4028 -1.51254 -9.94116 -1.20282 14.0359 TIMING: 1843000 CPU: 4793.85, 0.00258587/step Wall: 4793.85, 0.00258587/step, 5.85916 hours remaining, 207.011719 MB of memory in use. ENERGY: 1843000 577.2289 1831.3806 1728.4097 111.9325 -212190.9814 18173.2172 0.0000 0.0000 34345.1829 -155423.6296 297.8592 -189768.8125 -155340.4387 298.4143 -8.0313 23.2368 561245.5208 2.8615 2.8396 PRESSURE: 1844000 171.165 -28.4812 30.1626 -28.4797 -259.651 -69.9266 30.163 -69.9263 34.7255 GPRESSURE: 1844000 183.139 -58.986 9.87566 -32.366 -215.321 -18.6103 -31.6853 -78.2329 75.6149 PRESSAVG: 1844000 33.2031 1.71687 -2.46888 1.71683 13.0857 -22.1721 -2.46891 -22.1721 -42.0492 GPRESSAVG: 1844000 33.2761 1.4909 -3.20968 1.85903 12.87 -22.5958 -2.3365 -22.0461 -41.9589 TIMING: 1844000 CPU: 4796.43, 0.00257646/step Wall: 4796.43, 0.00257646/step, 5.83712 hours remaining, 207.011719 MB of memory in use. ENERGY: 1844000 590.5522 1790.9565 1700.3496 112.3232 -212197.3818 18268.0302 0.0000 0.0000 34529.4895 -155205.6807 299.4576 -189735.1702 -155119.7524 299.5866 -17.9201 14.4778 562318.3803 1.4132 1.3957 LDB: ============= START OF LOAD BALANCING ============== 4800.35 LDB: ============== END OF LOAD BALANCING =============== 4800.35 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4800.36 LDB: ============= START OF LOAD BALANCING ============== 4800.61 LDB: Largest compute 5840 load 0.022782 is 19.0% of average load 0.119628 LDB: Average compute 0.001328 is 1.1% of average load 0.119628 LDB: TIME 4800.62 LOAD: AVG 0.119628 MAX 0.165008 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.957 MB LDB: TIME 4800.62 LOAD: AVG 0.119628 MAX 0.165008 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.16 MB LDB: TIME 4800.62 LOAD: AVG 0.119628 MAX 0.165008 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.16 MB LDB: ============== END OF LOAD BALANCING =============== 4800.62 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4800.63 PRESSURE: 1845000 -154.597 4.20846 -81.3061 4.20881 -43.9772 68.7641 -81.3049 68.7648 142.029 GPRESSURE: 1845000 -95.6535 61.578 -17.1056 -13.0355 -60.8342 89.2456 -104.046 106.172 191.954 PRESSAVG: 1845000 -3.05497 27.8789 -12.0908 27.8789 -25.6673 -7.665 -12.0908 -7.66494 11.1007 GPRESSAVG: 1845000 -3.17957 28.1326 -11.7734 27.4787 -25.3361 -7.4003 -12.0869 -8.07805 11.0479 TIMING: 1845000 CPU: 4799.02, 0.00259703/step Wall: 4799.02, 0.00259703/step, 5.88299 hours remaining, 207.500000 MB of memory in use. ENERGY: 1845000 576.5277 1843.2452 1732.6259 105.6838 -212358.5656 18174.7554 0.0000 0.0000 34470.1318 -155455.5958 298.9429 -189925.7276 -155360.2783 299.8972 -18.8484 11.8222 562520.2557 -5.8739 -5.8226 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1845000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1845000 WRITING COORDINATES TO RESTART FILE AT STEP 1845000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1845000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1846000 -56.6002 -52.593 64.5154 -52.5931 173.509 26.2723 64.5157 26.2717 272.419 GPRESSURE: 1846000 12.2117 -35.2777 55.9753 -124.248 160.27 -32.442 105.394 33.1728 326.044 PRESSAVG: 1846000 2.11369 -6.89835 29.4802 -6.89835 -1.60628 -7.68119 29.4802 -7.68119 4.29937 GPRESSAVG: 1846000 2.18617 -6.72661 29.6127 -6.76796 -1.91933 -8.16614 29.3409 -7.33723 4.39389 TIMING: 1846000 CPU: 4804.48, 0.00545437/step Wall: 4804.48, 0.00545437/step, 12.3542 hours remaining, 207.625000 MB of memory in use. ENERGY: 1846000 589.8583 1758.8489 1742.9803 107.4681 -212575.9727 18492.7601 0.0000 0.0000 34380.8723 -155503.1847 298.1688 -189884.0570 -155413.1034 298.8987 129.7761 166.1752 560367.8465 1.6023 1.5536 PRESSURE: 1847000 128.4 -57.0051 -48.613 -57.0061 220.646 -100.212 -48.6127 -100.21 -198.759 GPRESSURE: 1847000 137.992 -144.037 -29.6529 59.5882 270.29 -158.093 -81.1843 -116.186 -156.769 PRESSAVG: 1847000 5.64281 7.11779 5.84188 7.11779 26.3791 15.8307 5.8419 15.8307 -38.8645 GPRESSAVG: 1847000 5.58801 7.07863 5.71561 6.80365 26.4942 16.4132 5.86247 15.3226 -39.1999 TIMING: 1847000 CPU: 4807.05, 0.00256998/step Wall: 4807.05, 0.00256998/step, 5.82029 hours remaining, 207.625000 MB of memory in use. ENERGY: 1847000 577.8350 1798.5321 1717.1196 103.7530 -212310.6994 18129.8088 0.0000 0.0000 34445.8418 -155537.8091 298.7322 -189983.6509 -155439.4210 299.3406 50.0955 83.8378 559671.8293 -2.2809 -2.3726 PRESSURE: 1848000 -1.46307 -110.181 95.1111 -110.18 20.0929 25.3924 95.1111 25.3925 193.563 GPRESSURE: 1848000 5.41556 -58.9483 141.415 -95.1151 71.2477 -23.8247 116.188 -5.06807 225.321 PRESSAVG: 1848000 -0.171641 -16.5892 25.8778 -16.5892 -24.4648 10.0113 25.8778 10.0113 13.982 GPRESSAVG: 1848000 -0.0908598 -16.3476 25.6642 -16.2794 -24.5879 9.90543 26.5755 10.3462 13.9505 TIMING: 1848000 CPU: 4809.61, 0.00256653/step Wall: 4809.61, 0.00256653/step, 5.81177 hours remaining, 207.625000 MB of memory in use. ENERGY: 1848000 570.5845 1739.8970 1725.4730 106.3185 -212727.0881 18358.3670 0.0000 0.0000 34532.7624 -155693.6856 299.4860 -190226.4481 -155599.8835 298.9619 70.7310 100.6615 559180.0669 -3.5515 -3.5761 LDB: ============= START OF LOAD BALANCING ============== 4813.54 LDB: ============== END OF LOAD BALANCING =============== 4813.54 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4813.54 LDB: ============= START OF LOAD BALANCING ============== 4813.8 LDB: Largest compute 5840 load 0.025080 is 21.0% of average load 0.119612 LDB: Average compute 0.001339 is 1.1% of average load 0.119612 LDB: TIME 4813.8 LOAD: AVG 0.119612 MAX 0.164124 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.441 MB LDB: TIME 4813.8 LOAD: AVG 0.119612 MAX 0.164124 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.445 MB LDB: TIME 4813.8 LOAD: AVG 0.119612 MAX 0.164124 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.445 MB LDB: ============== END OF LOAD BALANCING =============== 4813.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4813.81 PRESSURE: 1849000 141.568 -70.2227 42.9831 -70.2217 -255.405 31.5656 42.9832 31.5651 12.6274 GPRESSURE: 1849000 180.896 0.304608 2.28342 -93.7158 -287.962 44.617 130.03 2.93531 98.2703 PRESSAVG: 1849000 24.3343 -10.4336 13.5892 -10.4335 -24.3632 -1.92389 13.5893 -1.92391 18.4103 GPRESSAVG: 1849000 24.4158 -10.6093 13.8014 -10.4157 -24.6941 -1.95734 13.1268 -2.19749 18.6108 TIMING: 1849000 CPU: 4812.2, 0.00258971/step Wall: 4812.2, 0.00258971/step, 5.86355 hours remaining, 206.746094 MB of memory in use. ENERGY: 1849000 637.8411 1793.2152 1728.2800 105.1403 -212686.8554 18425.3966 0.0000 0.0000 34461.6350 -155535.3471 298.8692 -189996.9821 -155446.7891 298.8926 -33.7364 -2.9318 561610.2760 6.1271 6.1108 PRESSURE: 1850000 -20.7458 -8.49382 -77.5807 -8.49408 166.792 -55.1797 -77.5794 -55.1794 -185.782 GPRESSURE: 1850000 -14.1458 8.52271 21.2437 -6.00119 213.762 -99.8059 -137.95 -86.2321 -145.954 PRESSAVG: 1850000 -15.8286 -2.53565 -3.43196 -2.5357 27.2587 -16.0884 -3.43199 -16.0884 -16.4153 GPRESSAVG: 1850000 -15.8516 -2.25374 -3.21489 -2.51574 27.6881 -16.0319 -3.44435 -16.3329 -16.7072 TIMING: 1850000 CPU: 4814.78, 0.00258061/step Wall: 4814.78, 0.00258061/step, 5.84221 hours remaining, 206.988281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1850000 611.9510 1768.0930 1708.1056 106.7357 -212639.4820 18288.8995 0.0000 0.0000 34563.0808 -155592.6164 299.7490 -190155.6972 -155502.1129 298.9740 -13.2454 17.8875 560883.1997 -1.6617 -1.6236 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1850000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1850000 WRITING COORDINATES TO RESTART FILE AT STEP 1850000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1850000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1851000 0.340266 31.4962 -171.619 31.497 -140.551 -28.296 -171.619 -28.2977 -168.9 GPRESSURE: 1851000 2.20766 -32.1196 -203.049 67.7087 -96.5026 13.6863 -191.328 11.8133 -112.101 PRESSAVG: 1851000 -21.5656 15.1467 -14.6783 15.1467 58.3857 -4.67267 -14.6783 -4.67268 -13.4811 GPRESSAVG: 1851000 -21.584 14.7698 -14.5986 15.2131 58.3239 -4.94252 -14.7016 -4.28425 -13.3391 TIMING: 1851000 CPU: 4817.43, 0.00264614/step Wall: 4817.43, 0.00264614/step, 5.98983 hours remaining, 206.988281 MB of memory in use. ENERGY: 1851000 614.2826 1809.2861 1737.4718 116.6582 -212193.4032 18065.6340 0.0000 0.0000 34526.4872 -155323.5832 299.4316 -189850.0704 -155234.0862 299.0082 -103.0368 -68.7987 559766.6137 7.7797 7.8002 PRESSURE: 1852000 240.762 -68.6158 -137.435 -68.6162 15.8926 174.859 -137.434 174.859 220.85 GPRESSURE: 1852000 282.672 -61.9485 -128.77 -96.4647 69.2254 105.688 -87.3783 193.449 227.461 PRESSAVG: 1852000 -23.1937 -17.6693 -32.9526 -17.6693 -6.25025 -7.96685 -32.9526 -7.96682 19.3567 GPRESSAVG: 1852000 -23.2304 -17.6205 -33.0902 -17.6223 -6.04441 -7.65392 -33.1807 -7.85377 19.3921 TIMING: 1852000 CPU: 4820, 0.0025698/step Wall: 4820, 0.0025698/step, 5.81632 hours remaining, 206.988281 MB of memory in use. ENERGY: 1852000 618.8210 1802.4950 1734.1070 90.9639 -212225.4756 18494.0885 0.0000 0.0000 34474.2409 -155010.7594 298.9785 -189485.0003 -154930.6608 299.6075 159.1681 193.1194 562407.9201 -3.3624 -3.2943 LDB: ============= START OF LOAD BALANCING ============== 4823.93 LDB: ============== END OF LOAD BALANCING =============== 4823.93 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4823.93 LDB: ============= START OF LOAD BALANCING ============== 4824.19 LDB: Largest compute 5840 load 0.024784 is 20.7% of average load 0.119657 LDB: Average compute 0.001331 is 1.1% of average load 0.119657 LDB: TIME 4824.19 LOAD: AVG 0.119657 MAX 0.163455 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.422 MB LDB: TIME 4824.19 LOAD: AVG 0.119657 MAX 0.163455 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.496 MB LDB: TIME 4824.19 LOAD: AVG 0.119657 MAX 0.163455 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.496 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4824.19 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4824.2 PRESSURE: 1853000 -325.864 -106.9 -68.2697 -106.9 73.5259 -67.6931 -68.2699 -67.6936 41.9235 GPRESSURE: 1853000 -228.557 -138.307 -10.3938 -101.524 106.062 -95.8487 -70.5259 -56.4841 9.68214 PRESSAVG: 1853000 10.6353 11.156 35.7503 11.1559 -6.71699 0.735195 35.7503 0.735192 6.87816 GPRESSAVG: 1853000 10.7564 11.5371 36.1066 11.2448 -6.98885 0.845802 35.629 0.266325 7.02043 TIMING: 1853000 CPU: 4822.59, 0.00259035/step Wall: 4822.59, 0.00259035/step, 5.86209 hours remaining, 208.160156 MB of memory in use. ENERGY: 1853000 578.5162 1810.1287 1715.9885 98.7418 -211846.2312 17972.1129 0.0000 0.0000 34355.9138 -155314.8292 297.9523 -189670.7430 -155227.6836 299.5577 -70.1383 -37.6045 563331.4035 3.5988 3.5960 PRESSURE: 1854000 1.63869 46.3816 43.1164 46.3817 -138.313 43.4242 43.1168 43.4228 -37.8301 GPRESSURE: 1854000 20.1117 0.692052 85.8013 67.19 -74.4809 57.7744 72.8231 -19.2932 -19.0693 PRESSAVG: 1854000 1.26291 -2.79852 22.6547 -2.79853 19.7906 0.0141702 22.6547 0.014136 -14.6393 GPRESSAVG: 1854000 1.36218 -3.09763 22.3276 -2.64758 19.7077 -0.0956675 22.6184 0.164258 -14.9035 TIMING: 1854000 CPU: 4825.16, 0.00257103/step Wall: 4825.16, 0.00257103/step, 5.81768 hours remaining, 208.226562 MB of memory in use. ENERGY: 1854000 588.7756 1821.0889 1720.3352 105.2772 -212197.8353 18267.9755 0.0000 0.0000 34565.4454 -155128.9376 299.7695 -189694.3830 -155039.3483 299.0037 -58.1681 -24.4795 563675.4147 2.1381 2.0555 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1855000 WRITING COORDINATES TO RESTART FILE AT STEP 1855000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1855000 -25.6947 -109.293 -14.4717 -109.293 -423.7 -169.581 -14.4708 -169.582 -307 GPRESSURE: 1855000 -4.04436 -121.538 69.3817 -134.373 -380.883 -123.519 -110.597 -162.844 -268.913 PRESSAVG: 1855000 35.0773 18.999 7.93605 18.999 -11.7772 -33.4987 7.93606 -33.4987 -9.6139 GPRESSAVG: 1855000 34.9425 19.1098 7.84576 19.043 -11.6197 -33.371 7.95778 -33.3945 -9.54725 TIMING: 1855000 CPU: 4827.8, 0.00264292/step Wall: 4827.8, 0.00264292/step, 5.97961 hours remaining, 208.351562 MB of memory in use. ENERGY: 1855000 635.7887 1810.3365 1739.8526 109.2457 -211851.8489 17819.6941 0.0000 0.0000 34526.4256 -155210.5056 299.4311 -189736.9313 -155115.8501 299.3344 -252.1313 -217.9469 562700.6204 4.5621 4.5918 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1855000 WRITING VELOCITIES TO RESTART FILE AT STEP 1855000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1856000 -53.4494 18.1926 -28.3776 18.192 -71.893 23.2319 -28.3772 23.2295 175.658 GPRESSURE: 1856000 -110.801 130.74 -28.8375 84.8849 -17.0744 -23.1045 17.6224 33.346 279.215 PRESSAVG: 1856000 49.7702 0.73417 -2.70972 0.734138 -68.7365 -9.19657 -2.70974 -9.19655 0.51583 GPRESSAVG: 1856000 49.6595 1.15068 -3.03381 0.411098 -68.8438 -9.37069 -2.32548 -8.82283 0.784018 TIMING: 1856000 CPU: 4830.39, 0.00258279/step Wall: 4830.39, 0.00258279/step, 5.84283 hours remaining, 208.351562 MB of memory in use. ENERGY: 1856000 594.1755 1802.6272 1714.5550 115.6790 -212298.7790 18327.5960 0.0000 0.0000 34456.5494 -155287.5969 298.8251 -189744.1464 -155193.6020 299.5977 16.7720 50.4465 561788.8087 -6.1502 -6.1334 LDB: ============= START OF LOAD BALANCING ============== 4834.31 LDB: ============== END OF LOAD BALANCING =============== 4834.31 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4834.32 LDB: ============= START OF LOAD BALANCING ============== 4834.57 LDB: Largest compute 5840 load 0.023672 is 19.8% of average load 0.119617 LDB: Average compute 0.001332 is 1.1% of average load 0.119617 LDB: TIME 4834.58 LOAD: AVG 0.119617 MAX 0.161931 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.48 MB LDB: TIME 4834.58 LOAD: AVG 0.119617 MAX 0.161931 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.484 MB LDB: TIME 4834.58 LOAD: AVG 0.119617 MAX 0.161931 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.484 MB LDB: ============== END OF LOAD BALANCING =============== 4834.58 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4834.58 PRESSURE: 1857000 -171.356 -34.6799 74.4958 -34.6804 -433.342 34.4771 74.4961 34.4774 -338.263 GPRESSURE: 1857000 -230.938 -63.8219 32.6097 -93.8416 -329.954 -22.8534 86.6598 23.6796 -292.355 PRESSAVG: 1857000 -7.51866 13.3262 -14.6523 13.3262 -14.3014 14.3478 -14.6523 14.3478 32.3178 GPRESSAVG: 1857000 -7.6065 13.2312 -14.5979 13.1622 -14.3169 14.4003 -14.722 13.7155 32.5601 TIMING: 1857000 CPU: 4832.97, 0.00258586/step Wall: 4832.97, 0.00258586/step, 5.84908 hours remaining, 207.132812 MB of memory in use. ENERGY: 1857000 632.0193 1738.5110 1747.1814 102.9270 -212178.2633 17975.9713 0.0000 0.0000 34352.2933 -155629.3600 297.9209 -189981.6533 -155541.8487 298.8549 -314.3204 -284.4156 562854.4306 3.4993 3.5456 PRESSURE: 1858000 33.5296 -149.979 36.902 -149.979 -109.495 132.285 36.9017 132.285 235.415 GPRESSURE: 1858000 106.691 -136.598 59.2617 -111.842 -101.969 170.416 83.6559 92.3914 250.252 PRESSAVG: 1858000 -48.8198 -6.00216 4.62862 -6.00213 13.3538 15.0321 4.62864 15.0321 26.3824 GPRESSAVG: 1858000 -48.7991 -5.86086 4.82395 -6.08973 13.4129 14.9528 4.65271 15.0364 26.3675 TIMING: 1858000 CPU: 4835.54, 0.00257161/step Wall: 4835.54, 0.00257161/step, 5.81612 hours remaining, 207.203125 MB of memory in use. ENERGY: 1858000 587.1965 1745.8772 1722.7708 102.2242 -212710.3837 18486.3671 0.0000 0.0000 34380.2440 -155685.7038 298.1633 -190065.9478 -155593.1333 298.3831 53.1499 84.9913 559411.2403 -3.0278 -3.0062 PRESSURE: 1859000 97.7047 141.592 7.48024 141.591 104.562 129.667 7.47981 129.667 -84.2902 GPRESSURE: 1859000 99.7593 143.89 -4.42564 147.901 197.425 91.1287 -31.8024 113.915 -72.8996 PRESSAVG: 1859000 -15.1075 -4.24406 24.617 -4.24404 5.79687 -3.31991 24.617 -3.31987 11.6275 GPRESSAVG: 1859000 -15.1661 -4.42823 24.4596 -3.95409 5.86811 -2.96994 24.598 -3.05481 11.555 TIMING: 1859000 CPU: 4838.11, 0.00256924/step Wall: 4838.11, 0.00256924/step, 5.81005 hours remaining, 207.203125 MB of memory in use. ENERGY: 1859000 598.1621 1740.1154 1712.4796 102.1707 -212472.9922 18361.0540 0.0000 0.0000 34517.6784 -155441.3320 299.3552 -189959.0105 -155344.8101 298.7335 39.3256 74.7615 560925.1060 0.7723 0.7523 PRESSURE: 1860000 14.4459 3.00193 135.055 3.00127 -81.3038 -48.581 135.054 -48.5818 146.533 GPRESSURE: 1860000 19.7593 49.267 190.565 -65.3436 -66.3029 -49.2218 115.381 42.6269 226.791 PRESSAVG: 1860000 16.1119 -5.16469 -0.944036 -5.16467 -9.89544 0.30039 -0.944061 0.300349 -6.64053 GPRESSAVG: 1860000 16.2512 -5.17968 -1.25018 -5.28327 -10.1126 -0.148282 -1.29035 0.397649 -6.73995 TIMING: 1860000 CPU: 4840.69, 0.00257456/step Wall: 4840.69, 0.00257456/step, 5.82137 hours remaining, 207.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1860000 612.4367 1817.0727 1705.7440 96.1087 -212334.9374 18204.5606 0.0000 0.0000 34410.2584 -155488.7562 298.4236 -189899.0146 -155396.7324 298.5964 26.5583 60.0824 560662.4447 -0.1413 -0.2005 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1860000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1860000 WRITING COORDINATES TO RESTART FILE AT STEP 1860000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1860000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 4844.66 LDB: ============== END OF LOAD BALANCING =============== 4844.66 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4844.66 LDB: ============= START OF LOAD BALANCING ============== 4844.92 LDB: Largest compute 5840 load 0.022910 is 19.2% of average load 0.119613 LDB: Average compute 0.001331 is 1.1% of average load 0.119613 LDB: TIME 4844.92 LOAD: AVG 0.119613 MAX 0.164473 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.219 MB LDB: TIME 4844.92 LOAD: AVG 0.119613 MAX 0.164473 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.293 MB LDB: TIME 4844.92 LOAD: AVG 0.119613 MAX 0.164473 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.293 MB LDB: ============== END OF LOAD BALANCING =============== 4844.92 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4844.93 PRESSURE: 1861000 -90.7065 35.1305 74.4299 35.1305 29.5013 -140.947 74.4299 -140.948 42.0636 GPRESSURE: 1861000 -64.8869 107.771 64.1676 -73.8605 121.809 -158.831 70.8995 -29.5774 25.4346 PRESSAVG: 1861000 7.50773 1.44237 44.0289 1.44239 -44.7224 10.3108 44.0289 10.3109 39.9957 GPRESSAVG: 1861000 7.68002 1.56945 44.1632 1.16086 -44.7606 10.3686 43.3398 10.3416 39.8992 TIMING: 1861000 CPU: 4843.32, 0.0026297/step Wall: 4843.32, 0.0026297/step, 5.94531 hours remaining, 206.160156 MB of memory in use. ENERGY: 1861000 592.6223 1847.0309 1709.7534 109.4963 -211945.5309 18146.8623 0.0000 0.0000 34346.2009 -155193.5647 297.8681 -189539.7656 -155099.5128 299.4317 -6.3805 27.4524 562144.2282 0.9270 0.9395 PRESSURE: 1862000 171.28 -77.8292 75.7584 -77.8295 97.613 42.3313 75.7586 42.3318 64.2259 GPRESSURE: 1862000 155.319 -52.0559 59.3584 -49.011 136.925 14.7545 104.943 100.29 142.116 PRESSAVG: 1862000 19.8593 2.25824 13.32 2.25825 0.992498 2.84851 13.32 2.84854 -17.5599 GPRESSAVG: 1862000 19.7427 2.0393 13.1749 2.28061 1.27504 2.99494 13.5822 2.71507 -17.6573 TIMING: 1862000 CPU: 4845.89, 0.00256951/step Wall: 4845.89, 0.00256951/step, 5.80852 hours remaining, 206.160156 MB of memory in use. ENERGY: 1862000 598.3304 1863.4774 1740.2809 107.4142 -212444.1718 18402.9441 0.0000 0.0000 34377.9277 -155353.7972 298.1432 -189731.7249 -155267.6702 299.5518 111.0395 144.7865 561046.4477 1.0973 1.1201 PRESSURE: 1863000 -337.638 -52.2983 -41.4472 -52.2986 -18.2721 7.21248 -41.448 7.21172 16.5494 GPRESSURE: 1863000 -318.992 -50.5116 -27.593 -61.8589 27.538 -76.926 -44.0016 1.81813 32.7877 PRESSAVG: 1863000 -9.34486 7.35541 -25.469 7.35538 50.0115 -1.02151 -25.4689 -1.02147 -28.1612 GPRESSAVG: 1863000 -9.24711 7.39191 -25.5309 7.46903 50.0049 -1.17468 -25.0063 -1.06637 -28.2455 TIMING: 1863000 CPU: 4848.46, 0.00256915/step Wall: 4848.46, 0.00256915/step, 5.80699 hours remaining, 206.160156 MB of memory in use. ENERGY: 1863000 579.3177 1774.3122 1745.9209 97.4703 -212148.5895 18183.0288 0.0000 0.0000 34298.6090 -155469.9305 297.4553 -189768.5395 -155378.8765 298.7256 -113.1202 -86.2220 561310.6846 4.1685 4.1708 PRESSURE: 1864000 -139.532 36.2599 21.1099 36.2609 50.8884 -120.566 21.1083 -120.565 74.2025 GPRESSURE: 1864000 -14.0258 -0.630693 34.6853 62.5256 62.2146 -153.438 7.89776 -147.506 35.3857 PRESSAVG: 1864000 -57.3116 10.1824 13.9911 10.1824 40.1833 -9.78917 13.9911 -9.78916 8.44628 GPRESSAVG: 1864000 -57.2208 10.3243 13.9962 10.3666 40.0366 -9.83597 13.6071 -10.0344 8.38034 TIMING: 1864000 CPU: 4851.03, 0.00257211/step Wall: 4851.03, 0.00257211/step, 5.81296 hours remaining, 206.363281 MB of memory in use. ENERGY: 1864000 605.5794 1807.2162 1725.6983 102.6415 -212130.2050 18126.4752 0.0000 0.0000 34445.1521 -155317.4422 298.7262 -189762.5943 -155231.2618 298.9110 -4.8135 27.8582 560236.5642 -2.8940 -2.9347 LDB: ============= START OF LOAD BALANCING ============== 4854.95 LDB: ============== END OF LOAD BALANCING =============== 4854.95 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4854.96 LDB: ============= START OF LOAD BALANCING ============== 4855.21 LDB: Largest compute 5840 load 0.023637 is 19.8% of average load 0.119564 LDB: Average compute 0.001337 is 1.1% of average load 0.119564 LDB: TIME 4855.22 LOAD: AVG 0.119564 MAX 0.162319 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.688 MB LDB: TIME 4855.22 LOAD: AVG 0.119564 MAX 0.162319 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.688 MB LDB: TIME 4855.22 LOAD: AVG 0.119564 MAX 0.162319 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.688 MB LDB: ============== END OF LOAD BALANCING =============== 4855.22 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4855.22 PRESSURE: 1865000 -445.472 50.0289 20.0343 50.0279 -514.44 -77.4694 20.0326 -77.4703 -35.5108 GPRESSURE: 1865000 -367.921 25.6543 -65.9685 25.9293 -483.509 -60.2993 44.0948 -80.4816 -57.1959 PRESSAVG: 1865000 -35.3383 -14.2402 3.54979 -14.2402 7.01339 -19.8757 3.54978 -19.8758 36.6887 GPRESSAVG: 1865000 -35.3808 -14.0188 3.95302 -14.687 7.03374 -19.8022 3.82167 -19.8582 36.615 TIMING: 1865000 CPU: 4853.62, 0.00258668/step Wall: 4853.62, 0.00258668/step, 5.84518 hours remaining, 208.046875 MB of memory in use. ENERGY: 1865000 616.7547 1813.9479 1708.0093 98.3460 -211664.3364 17588.0215 0.0000 0.0000 34381.5317 -155457.7253 298.1745 -189839.2570 -155362.9487 299.0977 -331.8077 -302.8753 563076.4298 2.7879 2.7560 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1865000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1865000 WRITING COORDINATES TO RESTART FILE AT STEP 1865000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1865000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1866000 60.0568 69.3987 73.0974 69.3992 3.6653 85.712 73.0983 85.7129 42.2378 GPRESSURE: 1866000 115.594 186.195 -26.0455 -0.0786278 -0.0904167 143.248 150.238 40.8351 80.5628 PRESSAVG: 1866000 -8.91531 0.973054 15.8766 0.973034 12.4913 -0.508984 15.8765 -0.509012 -14.6923 GPRESSAVG: 1866000 -9.3871 0.605017 15.77 1.39445 12.5877 -0.119114 15.7484 -0.981207 -14.5571 TIMING: 1866000 CPU: 4856.26, 0.00264089/step Wall: 4856.26, 0.00264089/step, 5.96695 hours remaining, 208.132812 MB of memory in use. ENERGY: 1866000 599.5984 1777.9852 1733.5356 100.2488 -212423.1174 18252.2345 0.0000 0.0000 34536.4626 -155423.0524 299.5181 -189959.5149 -155332.1185 299.3909 35.3200 65.3556 561564.6262 -3.7054 -3.7855 PRESSURE: 1867000 52.2902 7.0649 -63.828 7.06534 24.4593 -22.5631 -63.8283 -22.562 -58.3487 GPRESSURE: 1867000 64.3519 -13.7234 -119.672 53.1993 101.37 -18.8829 -109.755 3.41178 -49.8903 PRESSAVG: 1867000 15.6334 14.3316 -11.6149 14.3316 5.94633 15.5661 -11.6149 15.5661 -25.6317 GPRESSAVG: 1867000 15.7747 14.3685 -11.9584 13.9441 6.12266 15.3966 -10.9964 16.2887 -25.9124 TIMING: 1867000 CPU: 4858.82, 0.00256184/step Wall: 4858.82, 0.00256184/step, 5.78763 hours remaining, 208.132812 MB of memory in use. ENERGY: 1867000 595.2696 1772.0528 1721.6639 100.6000 -212401.4863 18282.2666 0.0000 0.0000 34664.4590 -155265.1746 300.6282 -189929.6335 -155167.2653 299.1026 6.1336 38.6106 561046.5044 -1.3506 -1.3384 PRESSURE: 1868000 -79.848 -74.7602 91.1769 -74.76 129.054 88.4016 91.1756 88.4011 -329.959 GPRESSURE: 1868000 -54.0456 -182.872 40.6397 -25.3273 167.964 100.352 96.2952 26.2469 -311.117 PRESSAVG: 1868000 3.2558 -7.77641 2.72871 -7.77634 -3.47721 -11.314 2.72866 -11.314 3.94126 GPRESSAVG: 1868000 2.98089 -8.01687 3.00346 -7.45937 -3.24235 -11.6279 2.32142 -11.6357 3.75969 TIMING: 1868000 CPU: 4861.39, 0.00257504/step Wall: 4861.39, 0.00257504/step, 5.81673 hours remaining, 208.132812 MB of memory in use. ENERGY: 1868000 623.0855 1780.6865 1718.3563 111.0674 -212164.7703 18229.5015 0.0000 0.0000 34479.8073 -155222.2657 299.0268 -189702.0731 -155125.5606 299.3676 -93.5845 -65.7329 562924.6951 1.2399 1.1661 LDB: ============= START OF LOAD BALANCING ============== 4865.32 LDB: ============== END OF LOAD BALANCING =============== 4865.32 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4865.32 LDB: ============= START OF LOAD BALANCING ============== 4865.58 LDB: Largest compute 5840 load 0.025235 is 21.1% of average load 0.119555 LDB: Average compute 0.001337 is 1.1% of average load 0.119555 LDB: TIME 4865.58 LOAD: AVG 0.119555 MAX 0.162879 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.965 MB LDB: TIME 4865.58 LOAD: AVG 0.119555 MAX 0.162879 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.965 MB LDB: TIME 4865.58 LOAD: AVG 0.119555 MAX 0.162879 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.965 MB LDB: ============== END OF LOAD BALANCING =============== 4865.59 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4865.59 PRESSURE: 1869000 -159.63 33.7473 14.4077 33.7473 -91.6068 73.8773 14.4082 73.8771 94.975 GPRESSURE: 1869000 -83.9535 24.6801 31.2757 -20.6228 -121.069 101.791 -22.7148 28.0028 164.369 PRESSAVG: 1869000 -15.7947 -4.27654 12.9102 -4.27652 -7.33017 5.53667 12.9102 5.53671 13.006 GPRESSAVG: 1869000 -15.7436 -3.8857 12.8834 -4.21484 -7.29883 5.9387 12.6994 5.61035 12.9827 TIMING: 1869000 CPU: 4863.98, 0.00258618/step Wall: 4863.98, 0.00258618/step, 5.84118 hours remaining, 209.496094 MB of memory in use. ENERGY: 1869000 601.8361 1764.0805 1715.5772 99.7113 -212610.8417 18196.0800 0.0000 0.0000 34704.2204 -155529.3363 300.9730 -190233.5567 -155438.3519 299.2605 -52.0872 -13.5511 558734.5642 -3.3730 -3.3532 PRESSURE: 1870000 -149.469 117.905 300.663 117.906 -56.0388 35.5421 300.664 35.5418 -31.8924 GPRESSURE: 1870000 -113.348 81.4791 331.633 46.3581 -43.5096 10.4544 220.406 -10.4191 11.7743 PRESSAVG: 1870000 -7.68985 -19.3531 1.22295 -19.3531 7.6792 10.456 1.22296 10.456 -0.683667 GPRESSAVG: 1870000 -7.61832 -19.5987 1.31923 -19.584 7.67546 10.5687 1.17185 10.5671 -0.82022 TIMING: 1870000 CPU: 4866.56, 0.00257893/step Wall: 4866.56, 0.00257893/step, 5.82409 hours remaining, 209.687500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1870000 610.3097 1741.7102 1730.1931 101.2971 -212268.2659 18196.9620 0.0000 0.0000 34635.2820 -155252.5117 300.3751 -189887.7937 -155154.6673 299.2888 -79.1333 -48.3612 562140.4474 -0.2314 -0.2544 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1870000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1870000 WRITING COORDINATES TO RESTART FILE AT STEP 1870000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1870000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1871000 -39.5841 37.4069 -9.30891 37.4067 -47.7149 -66.7765 -9.31017 -66.7767 -15.5683 GPRESSURE: 1871000 -7.63287 42.5233 -40.4092 38.8735 -37.6099 -89.7339 -11.4085 -89.6505 36.9456 PRESSAVG: 1871000 21.8059 18.5961 -0.653606 18.5961 32.5593 11.4496 -0.65362 11.4496 -35.5162 GPRESSAVG: 1871000 21.9417 18.7206 -1.09266 18.6239 32.8379 10.525 -0.76689 11.7679 -35.9554 TIMING: 1871000 CPU: 4869.2, 0.00263796/step Wall: 4869.2, 0.00263796/step, 5.95667 hours remaining, 209.890625 MB of memory in use. ENERGY: 1871000 627.1439 1769.7111 1753.3025 112.8858 -212272.0046 18202.8102 0.0000 0.0000 34761.8444 -155044.3066 301.4727 -189806.1511 -154955.5785 299.4988 -34.2891 -2.7657 561145.3386 6.2830 6.2747 PRESSURE: 1872000 -142.781 -40.9844 -111.897 -40.9839 -59.8439 10.4997 -111.898 10.4999 -33.7454 GPRESSURE: 1872000 -120.317 -49.1724 -122.642 27.6629 12.4792 -2.72628 -132.377 22.8639 -20.3908 PRESSAVG: 1872000 22.2571 -25.839 2.70496 -25.839 17.3404 -1.16698 2.70493 -1.16692 -41.5554 GPRESSAVG: 1872000 22.0548 -25.7617 3.20382 -25.6375 17.2633 -0.662122 2.47801 -1.09954 -41.2135 TIMING: 1872000 CPU: 4871.77, 0.00256962/step Wall: 4871.77, 0.00256962/step, 5.80164 hours remaining, 209.890625 MB of memory in use. ENERGY: 1872000 605.9373 1818.4580 1711.3823 113.2817 -211904.5332 17941.9179 0.0000 0.0000 34570.2183 -155143.3376 299.8109 -189713.5560 -155046.8303 299.7800 -78.7900 -42.7430 561128.5018 -0.6526 -0.6318 LDB: ============= START OF LOAD BALANCING ============== 4875.69 LDB: ============== END OF LOAD BALANCING =============== 4875.69 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4875.69 LDB: ============= START OF LOAD BALANCING ============== 4875.95 LDB: Largest compute 5840 load 0.026563 is 22.2% of average load 0.119601 LDB: Average compute 0.001343 is 1.1% of average load 0.119601 LDB: TIME 4875.95 LOAD: AVG 0.119601 MAX 0.162119 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.215 MB LDB: TIME 4875.95 LOAD: AVG 0.119601 MAX 0.162119 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.348 MB LDB: TIME 4875.95 LOAD: AVG 0.119601 MAX 0.162119 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.348 MB LDB: ============== END OF LOAD BALANCING =============== 4875.96 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4875.96 PRESSURE: 1873000 -60.765 -86.2945 -30.8983 -86.2954 77.672 72.5248 -30.8977 72.5254 -251.861 GPRESSURE: 1873000 -14.5596 -105 -58.6813 2.12401 101.459 19.9957 -37.2041 20.1818 -218.106 PRESSAVG: 1873000 29.9871 13.2679 -7.23634 13.2679 7.03679 4.04851 -7.23638 4.04849 -24.7786 GPRESSAVG: 1873000 30.063 13.5403 -7.9578 13.0779 7.2735 3.64927 -6.43265 4.12732 -24.7586 TIMING: 1873000 CPU: 4874.35, 0.00258547/step Wall: 4874.35, 0.00258547/step, 5.83671 hours remaining, 209.507812 MB of memory in use. ENERGY: 1873000 622.0797 1826.9954 1736.5658 96.2603 -211846.5636 18120.3171 0.0000 0.0000 34568.1262 -154876.2191 299.7927 -189444.3454 -154784.0430 300.1334 -78.3179 -43.7355 562772.5534 4.0818 4.1926 PRESSURE: 1874000 -85.6387 -189.582 -12.2494 -189.581 -172.46 100.394 -12.2491 100.393 -64.2156 GPRESSURE: 1874000 -65.5814 -167.913 6.34929 -186.836 -102.109 138.375 49.8459 110.272 -42.1899 PRESSAVG: 1874000 -27.1819 24.2492 18.686 24.2492 17.3248 -4.45384 18.686 -4.45381 13.6734 GPRESSAVG: 1874000 -26.9606 24.0699 19.0537 23.8848 17.0268 -3.88179 18.3083 -4.75099 13.6276 TIMING: 1874000 CPU: 4876.92, 0.0025712/step Wall: 4876.92, 0.0025712/step, 5.80377 hours remaining, 209.527344 MB of memory in use. ENERGY: 1874000 640.2473 1788.6350 1717.3674 114.7285 -212091.6007 18083.4514 0.0000 0.0000 34765.3763 -154981.7949 301.5034 -189747.1712 -154886.7679 300.2724 -107.4380 -69.9600 561736.1325 1.2721 1.2312 PRESSURE: 1875000 -229.293 -21.0548 -52.9305 -21.0559 10.5441 36.0582 -52.9304 36.0572 -74.3129 GPRESSURE: 1875000 -204.378 59.8715 68.57 20.8868 80.1051 77.7203 -59.5253 69.543 -57.627 PRESSAVG: 1875000 -14.4659 -13.9419 -25.95 -13.9419 18.7385 19.5061 -25.95 19.5061 4.66856 GPRESSAVG: 1875000 -14.7467 -14.118 -25.9568 -13.9561 18.6712 19.4695 -25.8599 19.3565 4.90734 TIMING: 1875000 CPU: 4879.49, 0.00256881/step Wall: 4879.49, 0.00256881/step, 5.79766 hours remaining, 209.527344 MB of memory in use. ENERGY: 1875000 608.6523 1786.1293 1703.3643 92.7444 -212444.4374 18157.1954 0.0000 0.0000 34516.7123 -155579.6394 299.3468 -190096.3517 -155484.0069 299.3456 -97.6871 -60.6334 560909.7953 2.9804 2.9440 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1875000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1875000 WRITING COORDINATES TO RESTART FILE AT STEP 1875000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1875000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1876000 -282.238 -81.8241 108.054 -81.8232 -95.8846 -104.338 108.053 -104.34 -222.992 GPRESSURE: 1876000 -178.827 -109.859 72.2666 -57.7755 -124.274 -149.811 123.016 -55.3087 -211.901 PRESSAVG: 1876000 -26.8823 -7.92515 -12.4067 -7.92517 23.0654 8.49237 -12.4067 8.49231 15.0508 GPRESSAVG: 1876000 -26.5104 -8.41373 -12.2476 -7.7309 22.9173 8.00082 -12.8473 8.63022 14.7475 TIMING: 1876000 CPU: 4882.1, 0.00260505/step Wall: 4882.1, 0.00260505/step, 5.87873 hours remaining, 209.527344 MB of memory in use. ENERGY: 1876000 645.6537 1755.2156 1705.5029 95.1266 -212557.3859 18121.9851 0.0000 0.0000 34421.1408 -155812.7612 298.5180 -190233.9020 -155717.9652 298.3180 -200.3713 -171.6672 562693.1545 3.7447 3.7181 LDB: ============= START OF LOAD BALANCING ============== 4886.02 LDB: ============== END OF LOAD BALANCING =============== 4886.02 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4886.02 LDB: ============= START OF LOAD BALANCING ============== 4886.28 LDB: Largest compute 5840 load 0.022800 is 19.1% of average load 0.119572 LDB: Average compute 0.001340 is 1.1% of average load 0.119572 LDB: TIME 4886.29 LOAD: AVG 0.119572 MAX 0.162971 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.117 MB LDB: TIME 4886.29 LOAD: AVG 0.119572 MAX 0.162971 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.117 MB LDB: TIME 4886.29 LOAD: AVG 0.119572 MAX 0.162971 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.117 MB LDB: ============== END OF LOAD BALANCING =============== 4886.29 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4886.29 PRESSURE: 1877000 162.758 166.491 50.3862 166.491 55.7206 -64.3168 50.3872 -64.3166 136.82 GPRESSURE: 1877000 152.803 133.084 137.125 145.188 102.537 -54.3173 12.4534 -82.5008 189.396 PRESSAVG: 1877000 -3.88798 1.09482 -1.58514 1.09486 5.82605 -18.0477 -1.58515 -18.0477 7.16112 GPRESSAVG: 1877000 -4.2562 1.34639 -1.67631 0.744388 6.0886 -18.3237 -1.62899 -17.8118 7.38287 TIMING: 1877000 CPU: 4884.68, 0.00258794/step Wall: 4884.68, 0.00258794/step, 5.8394 hours remaining, 206.417969 MB of memory in use. ENERGY: 1877000 615.9941 1767.7555 1715.8372 114.6967 -213031.6235 18544.0060 0.0000 0.0000 34515.5554 -155757.7787 299.3368 -190273.3340 -155666.6385 297.7195 118.4328 148.2451 561339.7325 3.0331 3.0718 PRESSURE: 1878000 -145.773 207.919 3.20706 207.919 -189.523 52.5957 3.2075 52.5968 7.86022 GPRESSURE: 1878000 -71.7049 150.061 8.87296 222.91 -175.839 43.2502 5.51495 62.6567 30.3571 PRESSAVG: 1878000 -7.13546 -0.261415 16.3254 -0.261379 -8.70893 4.43393 16.3254 4.43392 -0.457629 GPRESSAVG: 1878000 -7.0549 -0.0746901 16.308 -0.356169 -8.43483 4.71843 16.612 4.21627 -0.816936 TIMING: 1878000 CPU: 4887.25, 0.00256999/step Wall: 4887.25, 0.00256999/step, 5.79819 hours remaining, 206.605469 MB of memory in use. ENERGY: 1878000 608.3016 1780.4134 1720.9701 103.7220 -212554.6124 18271.6742 0.0000 0.0000 34500.1240 -155569.4071 299.2030 -190069.5311 -155468.9106 298.7902 -109.1454 -72.3956 559764.6592 -5.4340 -5.4356 PRESSURE: 1879000 125.65 -29.4588 -50.0993 -29.458 115.728 7.97643 -50.0983 7.97625 183.056 GPRESSURE: 1879000 104.436 -34.9749 -7.31838 38.7158 217.265 -5.07014 -84.3541 30.9881 200.052 PRESSAVG: 1879000 18.1523 10.1048 -17.781 10.1048 -6.34056 16.6958 -17.781 16.6958 22.6628 GPRESSAVG: 1879000 18.3281 9.65216 -18.3169 10.5327 -6.49667 17.0709 -17.2553 16.3149 22.9104 TIMING: 1879000 CPU: 4889.83, 0.00257494/step Wall: 4889.83, 0.00257494/step, 5.80863 hours remaining, 206.847656 MB of memory in use. ENERGY: 1879000 573.3165 1772.0716 1725.1888 88.7600 -212536.3430 18490.3910 0.0000 0.0000 34711.0591 -155175.5560 301.0323 -189886.6151 -155072.4730 299.2130 141.4780 173.9176 561414.4554 11.4915 11.5806 PRESSURE: 1880000 -240.94 -34.6509 26.393 -34.6512 140.821 -169.264 26.3927 -169.265 -142.213 GPRESSURE: 1880000 -257.857 18.2214 -19.2596 -48.4552 199.204 -140.897 76.8121 -167.881 -90.9521 PRESSAVG: 1880000 43.0365 -21.0231 -11.9612 -21.0231 -70.9574 -18.9153 -11.9611 -18.9153 32.314 GPRESSAVG: 1880000 42.8646 -20.8037 -11.2509 -21.445 -70.8766 -19.2025 -11.7644 -18.961 32.4129 TIMING: 1880000 CPU: 4892.4, 0.00257172/step Wall: 4892.4, 0.00257172/step, 5.80066 hours remaining, 206.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1880000 605.2508 1779.6406 1709.9745 120.4419 -212218.4704 18109.9803 0.0000 0.0000 34700.0581 -155193.1241 300.9369 -189893.1823 -155099.4481 299.9390 -80.7774 -49.8683 561438.7296 1.4644 1.4670 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1880000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1880000 WRITING COORDINATES TO RESTART FILE AT STEP 1880000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1880000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 4896.35 LDB: ============== END OF LOAD BALANCING =============== 4896.35 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4896.35 LDB: ============= START OF LOAD BALANCING ============== 4896.61 LDB: Largest compute 5840 load 0.023725 is 19.8% of average load 0.119735 LDB: Average compute 0.001344 is 1.1% of average load 0.119735 LDB: TIME 4896.61 LOAD: AVG 0.119735 MAX 0.16173 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.984 MB LDB: TIME 4896.61 LOAD: AVG 0.119735 MAX 0.16173 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.117 MB LDB: TIME 4896.61 LOAD: AVG 0.119735 MAX 0.16173 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.117 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4896.61 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4896.62 PRESSURE: 1881000 29.071 -223.886 134.641 -223.886 167.299 93.4528 134.64 93.452 19.9291 GPRESSURE: 1881000 119.653 -229.025 171.837 -185.303 178.456 65.5936 161.382 81.668 13.1335 PRESSAVG: 1881000 57.0508 -43.7828 -6.31365 -43.7828 -28.8369 -22.8813 -6.31366 -22.8813 -39.0011 GPRESSAVG: 1881000 57.238 -43.3517 -6.73495 -43.8862 -29.1835 -22.9477 -6.31589 -22.5955 -38.892 TIMING: 1881000 CPU: 4895.01, 0.00260541/step Wall: 4895.01, 0.00260541/step, 5.87592 hours remaining, 206.796875 MB of memory in use. ENERGY: 1881000 619.3459 1836.8548 1704.8192 98.0737 -212337.2846 18351.4471 0.0000 0.0000 34416.3789 -155310.3648 298.4767 -189726.7437 -155222.1987 299.5858 72.0995 103.7475 560675.6182 -3.5957 -3.6125 PRESSURE: 1882000 57.6358 121.906 63.843 121.905 112.106 -55.9583 63.8429 -55.9567 -0.397468 GPRESSURE: 1882000 146.743 76.9163 23.7029 48.4172 105.158 -24.8512 63.0199 -117.9 5.24075 PRESSAVG: 1882000 -29.5225 -6.72976 -20.7899 -6.72978 -8.63445 -31.1267 -20.7899 -31.1267 34.3268 GPRESSAVG: 1882000 -29.5513 -7.01784 -20.0596 -6.75258 -8.15253 -31.3262 -21.1579 -31.2823 34.2144 TIMING: 1882000 CPU: 4897.58, 0.00257519/step Wall: 4897.58, 0.00257519/step, 5.80704 hours remaining, 206.796875 MB of memory in use. ENERGY: 1882000 599.7045 1817.8565 1712.9435 108.3744 -212539.4287 18444.5792 0.0000 0.0000 34720.5756 -155135.3949 301.1148 -189855.9705 -155050.6512 299.4245 56.4481 85.7137 561584.3310 -1.2767 -1.1631 PRESSURE: 1883000 56.2455 73.3192 94.1737 73.3198 -103.505 -131.724 94.174 -131.726 202.569 GPRESSURE: 1883000 24.2095 40.3932 118.951 70.391 -69.2562 -150.762 93.6993 -86.6702 281.811 PRESSAVG: 1883000 0.244119 18.3275 11.8696 18.3274 -33.6841 11.6664 11.8696 11.6664 30.6942 GPRESSAVG: 1883000 0.0915323 18.6642 11.3227 18.2414 -33.8269 11.4362 12.305 12.1214 30.7838 TIMING: 1883000 CPU: 4900.15, 0.00257126/step Wall: 4900.15, 0.00257126/step, 5.79747 hours remaining, 206.796875 MB of memory in use. ENERGY: 1883000 601.1691 1765.6372 1718.2522 101.8679 -212077.3346 18215.6643 0.0000 0.0000 34523.3405 -155151.4035 299.4043 -189674.7440 -155061.4851 299.1721 51.7698 78.9215 563624.5050 -0.9153 -0.9839 PRESSURE: 1884000 -28.313 21.2791 -103.204 21.2784 -84.6605 103.966 -103.203 103.964 -52.6509 GPRESSURE: 1884000 -10.8865 46.4197 -52.5679 29.4142 -60.5036 164.724 -116.643 23.6318 -7.25717 PRESSAVG: 1884000 -7.74721 25.3576 24.6653 25.3576 -15.7673 -8.35438 24.6653 -8.35439 40.1014 GPRESSAVG: 1884000 -7.33956 25.399 25.0742 25.2043 -15.9263 -8.21621 24.3377 -8.47225 39.8122 TIMING: 1884000 CPU: 4902.72, 0.00257112/step Wall: 4902.72, 0.00257112/step, 5.79644 hours remaining, 206.796875 MB of memory in use. ENERGY: 1884000 622.4582 1825.2165 1762.3620 110.0514 -212097.8906 18231.4548 0.0000 0.0000 34668.3966 -154877.9513 300.6623 -189546.3478 -154789.5666 300.7172 -55.2082 -26.2158 562327.9775 5.5290 5.5154 LDB: ============= START OF LOAD BALANCING ============== 4906.65 LDB: ============== END OF LOAD BALANCING =============== 4906.65 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4906.65 LDB: ============= START OF LOAD BALANCING ============== 4906.91 LDB: Largest compute 5840 load 0.025234 is 21.1% of average load 0.119641 LDB: Average compute 0.001340 is 1.1% of average load 0.119641 LDB: TIME 4906.92 LOAD: AVG 0.119641 MAX 0.162942 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.039 MB LDB: TIME 4906.92 LOAD: AVG 0.119641 MAX 0.162942 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.281 MB LDB: TIME 4906.92 LOAD: AVG 0.119641 MAX 0.162942 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.281 MB LDB: ============== END OF LOAD BALANCING =============== 4906.92 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4906.92 PRESSURE: 1885000 -265.443 -142.249 148.246 -142.248 100.472 -77.0687 148.248 -77.0671 230.163 GPRESSURE: 1885000 -195.6 -103.846 179.041 -140.129 88.5877 -47.9466 231.602 -38.4398 267.21 PRESSAVG: 1885000 -16.6742 4.07116 -2.44794 4.07117 -5.58899 16.8598 -2.44793 16.8598 3.63911 GPRESSAVG: 1885000 -16.9494 3.73411 -2.5561 3.97853 -5.4786 16.9136 -2.7662 16.7041 3.69461 TIMING: 1885000 CPU: 4905.31, 0.00258288/step Wall: 4905.31, 0.00258288/step, 5.82225 hours remaining, 207.992188 MB of memory in use. ENERGY: 1885000 616.0439 1856.8637 1724.5223 99.2647 -211957.5976 18161.8081 0.0000 0.0000 34592.1966 -154906.8983 300.0015 -189499.0949 -154820.0045 300.5729 21.7305 53.3993 562539.4275 -6.2080 -6.2444 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1885000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1885000 WRITING COORDINATES TO RESTART FILE AT STEP 1885000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1885000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1886000 -46.7538 62.0685 -123.519 62.0686 77.4768 80.63 -123.518 80.6318 215.545 GPRESSURE: 1886000 2.92281 -51.1042 -101.221 113.251 115.292 26.4801 -144.203 99.0561 220.134 PRESSAVG: 1886000 0.947959 -4.17211 -34.4827 -4.17213 -11.0931 4.40746 -34.4827 4.40744 -2.25254 GPRESSAVG: 1886000 1.15852 -4.33486 -34.6471 -3.73783 -11.0932 4.17331 -34.0753 4.65999 -2.49449 TIMING: 1886000 CPU: 4909.15, 0.0038392/step Wall: 4909.15, 0.0038392/step, 8.65312 hours remaining, 207.992188 MB of memory in use. ENERGY: 1886000 573.2012 1771.4186 1743.0853 96.2074 -212318.7321 18349.8343 0.0000 0.0000 34567.6271 -155217.3581 299.7884 -189784.9852 -155127.0943 300.2112 82.0892 112.7829 562618.7910 -4.1326 -4.1430 PRESSURE: 1887000 89.0727 -195.808 58.504 -195.808 -68.9438 -181.954 58.5034 -181.954 -49.4478 GPRESSURE: 1887000 84.1109 -210.47 47.6336 -127.164 -12.0735 -133.698 -40.3904 -188.865 -0.364579 PRESSAVG: 1887000 -7.97553 6.04781 -37.7951 6.04786 21.796 -9.7198 -37.795 -9.7198 -11.7808 GPRESSAVG: 1887000 -8.15095 6.02556 -37.9817 6.09285 21.6319 -9.78678 -38.0309 -10.014 -11.5204 TIMING: 1887000 CPU: 4911.72, 0.0025748/step Wall: 4911.72, 0.0025748/step, 5.8026 hours remaining, 207.992188 MB of memory in use. ENERGY: 1887000 622.8537 1801.6340 1711.2163 102.5172 -212396.4691 18295.3754 0.0000 0.0000 34407.0453 -155455.8273 298.3957 -189862.8725 -155364.5170 298.9566 -9.7730 23.8909 560628.3813 0.6799 0.6535 PRESSURE: 1888000 -273.425 48.0737 -12.0885 48.0729 -32.4459 61.06 -12.0874 61.0596 -79.6939 GPRESSURE: 1888000 -195.484 -19.9467 -30.7928 67.2805 -22.9702 -12.0783 87.2051 20.736 -69.094 PRESSAVG: 1888000 -31.1575 22.4789 -5.47048 22.4789 35.4441 -34.0335 -5.4705 -34.0335 4.16362 GPRESSAVG: 1888000 -31.1347 22.1639 -5.72607 22.4417 35.328 -33.2489 -5.27229 -34.3982 4.22678 TIMING: 1888000 CPU: 4914.29, 0.0025698/step Wall: 4914.29, 0.0025698/step, 5.79062 hours remaining, 208.035156 MB of memory in use. ENERGY: 1888000 620.6243 1760.2106 1722.9515 101.3665 -212092.5787 18018.6293 0.0000 0.0000 34407.8884 -155460.9082 298.4031 -189868.7965 -155365.9050 299.1393 -128.5217 -95.8495 563030.0645 2.8167 2.8067 LDB: ============= START OF LOAD BALANCING ============== 4918.21 LDB: ============== END OF LOAD BALANCING =============== 4918.21 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4918.22 LDB: ============= START OF LOAD BALANCING ============== 4918.47 LDB: Largest compute 5840 load 0.027155 is 22.7% of average load 0.119673 LDB: Average compute 0.001344 is 1.1% of average load 0.119673 LDB: TIME 4918.48 LOAD: AVG 0.119673 MAX 0.161581 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.496 MB LDB: TIME 4918.48 LOAD: AVG 0.119673 MAX 0.161581 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.516 MB LDB: TIME 4918.48 LOAD: AVG 0.119673 MAX 0.161581 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.516 MB LDB: ============== END OF LOAD BALANCING =============== 4918.48 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4918.48 PRESSURE: 1889000 73.6181 23.8981 78.252 23.898 -14.9151 65.8201 78.2512 65.8192 5.6094 GPRESSURE: 1889000 104.884 58.9726 126.004 -13.6867 9.16343 14.5101 -14.796 50.8275 41.1022 PRESSAVG: 1889000 -11.7348 54.8595 -10.7408 54.8595 35.6278 31.4958 -10.7408 31.4958 -19.9607 GPRESSAVG: 1889000 -11.7207 54.8909 -10.6193 54.6851 35.6576 31.1555 -10.8179 31.7381 -20.1344 TIMING: 1889000 CPU: 4916.87, 0.00258219/step Wall: 4916.87, 0.00258219/step, 5.81782 hours remaining, 208.167969 MB of memory in use. ENERGY: 1889000 597.8128 1751.4862 1722.7158 99.9360 -212354.3295 18192.9335 0.0000 0.0000 34515.3398 -155474.1054 299.3349 -189989.4452 -155381.6455 299.0525 21.4374 51.7164 560430.0903 1.3108 1.2675 PRESSURE: 1890000 111.997 40.6764 -82.2827 40.6752 -125.233 147.613 -82.2828 147.612 -52.2203 GPRESSURE: 1890000 109.364 47.9981 -101.013 -42.9677 -46.0022 183.773 -41.9679 85.0237 -26.3734 PRESSAVG: 1890000 -10.4815 17.5422 -19.068 17.5422 19.4159 -0.468016 -19.068 -0.468024 -3.52466 GPRESSAVG: 1890000 -10.3665 17.6207 -19.0686 17.5216 19.5349 -0.472589 -19.0591 -0.591623 -3.65972 TIMING: 1890000 CPU: 4919.45, 0.00257593/step Wall: 4919.45, 0.00257593/step, 5.80299 hours remaining, 208.371094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1890000 557.4256 1796.0999 1728.1931 109.1521 -212094.6561 18168.4452 0.0000 0.0000 34485.6392 -155249.7010 299.0773 -189735.3402 -155157.4490 299.5316 -21.8188 12.3294 563550.9976 1.8032 1.8363 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1890000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1890000 WRITING COORDINATES TO RESTART FILE AT STEP 1890000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1890000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1891000 -149.65 38.2364 1.58047 38.2368 -21.7483 136.679 1.58041 136.678 -57.555 GPRESSURE: 1891000 -136.037 -59.8025 -9.40351 64.5377 82.9649 178.638 75.3106 140.656 -82.889 PRESSAVG: 1891000 -6.20596 -13.0171 8.74955 -13.0171 -37.6949 3.3972 8.74956 3.39719 36.1382 GPRESSAVG: 1891000 -6.42999 -12.8075 8.87216 -13.1464 -37.7592 2.98811 8.81209 3.6371 36.4607 TIMING: 1891000 CPU: 4922.07, 0.00262059/step Wall: 4922.07, 0.00262059/step, 5.90288 hours remaining, 208.371094 MB of memory in use. ENERGY: 1891000 595.3191 1789.4504 1725.9691 108.0004 -212489.7943 18222.4055 0.0000 0.0000 34667.4475 -155381.2024 300.6541 -190048.6498 -155285.7019 299.2633 -76.3179 -45.3204 560173.2734 -2.5876 -2.5762 PRESSURE: 1892000 -106.104 142.183 41.1313 142.182 19.6239 44.4036 41.1311 44.4034 -20.5365 GPRESSURE: 1892000 -86.3174 164.348 -17.9622 137.401 87.6441 41.8585 68.0018 84.2514 -4.92585 PRESSAVG: 1892000 -16.4427 30.1748 -7.48774 30.1747 17.1325 4.80844 -7.48777 4.80842 2.72311 GPRESSAVG: 1892000 -16.4111 30.0459 -7.52625 30.8783 17.0486 5.34944 -7.64579 4.15316 2.50864 TIMING: 1892000 CPU: 4924.64, 0.00256858/step Wall: 4924.64, 0.00256858/step, 5.78501 hours remaining, 208.371094 MB of memory in use. ENERGY: 1892000 587.6852 1816.5950 1704.4731 99.0129 -211989.0344 18294.0300 0.0000 0.0000 34448.9371 -155038.3012 298.7590 -189487.2382 -154943.5081 299.9244 -35.6722 -1.1997 562262.4409 1.1377 1.0487 LDB: ============= START OF LOAD BALANCING ============== 4928.56 LDB: ============== END OF LOAD BALANCING =============== 4928.56 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4928.57 LDB: ============= START OF LOAD BALANCING ============== 4928.82 LDB: Largest compute 5840 load 0.023390 is 19.5% of average load 0.119649 LDB: Average compute 0.001336 is 1.1% of average load 0.119649 LDB: TIME 4928.83 LOAD: AVG 0.119649 MAX 0.163292 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.93 MB LDB: TIME 4928.83 LOAD: AVG 0.119649 MAX 0.163292 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.934 MB LDB: TIME 4928.83 LOAD: AVG 0.119649 MAX 0.163292 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.934 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4928.83 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4928.83 PRESSURE: 1893000 -310.41 -102.15 157.763 -102.149 -178.737 34.4198 157.763 34.4196 -108.696 GPRESSURE: 1893000 -263.306 -139.769 206.473 -146.955 -142.276 46.5008 150.908 -47.2015 -103.988 PRESSAVG: 1893000 28.6053 2.4927 -2.83579 2.49273 -4.5233 -4.56452 -2.8358 -4.5645 -12.7989 GPRESSAVG: 1893000 28.6434 2.35185 -2.75339 2.43591 -4.51458 -4.51603 -2.44896 -4.35192 -12.7844 TIMING: 1893000 CPU: 4927.23, 0.00259186/step Wall: 4927.23, 0.00259186/step, 5.83673 hours remaining, 207.644531 MB of memory in use. ENERGY: 1893000 591.7673 1837.7985 1699.0787 111.7519 -212064.3631 17952.3143 0.0000 0.0000 34505.4680 -155366.1845 299.2493 -189871.6525 -155269.1733 299.5932 -199.2808 -169.8568 562253.6798 3.7610 3.7815 PRESSURE: 1894000 -4.33926 -74.145 73.8796 -74.1439 -127.577 190.237 73.8796 190.237 -0.437494 GPRESSURE: 1894000 86.9597 -31.8998 92.4755 -96.3784 -110.924 154.831 9.95754 160.237 -3.19724 PRESSAVG: 1894000 -0.885097 -12.2454 -7.5103 -12.2454 -4.94735 -37.7774 -7.51029 -37.7775 15.6598 GPRESSAVG: 1894000 -0.686938 -12.1592 -7.14877 -12.1078 -5.38303 -37.979 -7.9573 -37.986 15.8715 TIMING: 1894000 CPU: 4929.81, 0.00257696/step Wall: 4929.81, 0.00257696/step, 5.80245 hours remaining, 207.847656 MB of memory in use. ENERGY: 1894000 605.1622 1749.2600 1723.6898 100.9476 -212485.9945 18453.3569 0.0000 0.0000 34620.7520 -155232.8260 300.2491 -189853.5780 -155138.5154 299.8534 -44.1180 -9.0538 561826.2354 3.2758 3.2672 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1895000 WRITING COORDINATES TO RESTART FILE AT STEP 1895000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1895000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1895000 -207.761 102.449 52.8399 102.448 -305.613 -25.0992 52.8396 -25.0975 -60.0298 GPRESSURE: 1895000 -193.252 47.2893 155.224 20.5803 -223.449 12.6119 21.1091 -59.4285 -67.8297 PRESSAVG: 1895000 -5.44101 16.5467 23.3268 16.5467 -29.6851 21.3257 23.3268 21.3257 26.1679 GPRESSAVG: 1895000 -5.82992 16.0165 23.098 16.6883 -29.3535 21.0232 23.0227 21.629 26.007 TIMING: 1895000 CPU: 4932.4, 0.00259473/step Wall: 4932.4, 0.00259473/step, 5.84175 hours remaining, 207.847656 MB of memory in use. ENERGY: 1895000 612.1387 1750.3139 1689.0376 98.7450 -211750.3569 17945.6183 0.0000 0.0000 34660.5585 -154993.9448 300.5943 -189654.5033 -154901.0786 299.8818 -191.1348 -161.5101 563461.1460 -2.9861 -3.0588 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1895000 PRESSURE: 1896000 247.685 168.597 -65.529 168.596 -99.67 -8.60701 -65.5296 -8.60712 -55.6039 GPRESSURE: 1896000 238.474 41.798 -49.9737 138.825 -84.5704 -69.8474 -92.2051 -22.3179 36.2173 PRESSAVG: 1896000 -27.3787 -17.7745 4.03174 -17.7744 4.06193 -4.62836 4.03175 -4.62836 -3.73609 GPRESSAVG: 1896000 -27.197 -16.9794 4.21096 -17.9916 4.02384 -4.80261 4.05521 -4.37131 -3.63274 TIMING: 1896000 CPU: 4934.98, 0.00258052/step Wall: 4934.98, 0.00258052/step, 5.80904 hours remaining, 207.867188 MB of memory in use. ENERGY: 1896000 566.3632 1774.6475 1694.9672 104.6731 -211767.9039 18122.5722 0.0000 0.0000 34632.9221 -154871.7586 300.3547 -189504.6807 -154779.5497 300.7613 30.8036 63.3737 562866.8840 -9.0176 -8.9353 LDB: ============= START OF LOAD BALANCING ============== 4938.91 LDB: ============== END OF LOAD BALANCING =============== 4938.91 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4938.91 LDB: ============= START OF LOAD BALANCING ============== 4939.17 LDB: Largest compute 5841 load 0.022122 is 18.5% of average load 0.119658 LDB: Average compute 0.001342 is 1.1% of average load 0.119658 LDB: TIME 4939.17 LOAD: AVG 0.119658 MAX 0.160008 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.242 MB LDB: TIME 4939.17 LOAD: AVG 0.119658 MAX 0.160008 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.445 MB LDB: TIME 4939.17 LOAD: AVG 0.119658 MAX 0.160008 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.445 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4939.17 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4939.18 PRESSURE: 1897000 42.1174 4.489 18.9437 4.49017 190.209 53.9442 18.9424 53.944 225.566 GPRESSURE: 1897000 73.5903 97.0136 56.3801 99.9328 224.13 9.36799 -50.4678 36.7891 260.452 PRESSAVG: 1897000 26.0067 26.3764 11.6783 26.3764 -15.7482 18.8041 11.6783 18.8042 4.78396 GPRESSAVG: 1897000 25.9517 25.9268 11.2742 26.5229 -15.9255 18.8997 12.0948 18.7907 4.88395 TIMING: 1897000 CPU: 4937.57, 0.00258696/step Wall: 4937.57, 0.00258696/step, 5.82281 hours remaining, 209.039062 MB of memory in use. ENERGY: 1897000 599.4535 1747.5246 1710.6364 98.4398 -212537.6133 18501.4102 0.0000 0.0000 34640.2836 -155239.8653 300.4185 -189880.1488 -155146.1283 300.5255 152.6305 186.0573 561746.6316 5.0142 4.9701 PRESSURE: 1898000 5.36084 -163.622 129.319 -163.622 -304.968 80.8436 129.318 80.8443 -81.2998 GPRESSURE: 1898000 76.1357 -90.5474 125.367 -200.087 -285.591 123.654 88.1459 15.8902 -81.7755 PRESSAVG: 1898000 5.82551 -42.7355 -15.3794 -42.7355 8.79275 -22.162 -15.3794 -22.162 -4.52544 GPRESSAVG: 1898000 5.97924 -42.4671 -15.5419 -43.025 8.9235 -22.0183 -15.2725 -22.4098 -4.58336 TIMING: 1898000 CPU: 4940.15, 0.00257743/step Wall: 4940.15, 0.00257743/step, 5.80065 hours remaining, 209.242188 MB of memory in use. ENERGY: 1898000 637.9642 1740.4633 1716.2947 103.8623 -212235.3174 17992.8706 0.0000 0.0000 34562.1753 -155481.6871 299.7411 -190043.8623 -155393.0121 298.9361 -126.9691 -97.0770 560328.9084 3.3643 3.4398 PRESSURE: 1899000 -225.409 -200.449 -178.29 -200.449 3.04588 -59.2632 -178.29 -59.2611 12.4085 GPRESSURE: 1899000 -119.17 -205.917 -133.314 -116.167 -44.7466 -41.4449 -100.514 -84.765 47.8005 PRESSAVG: 1899000 38.4133 -50.0977 -17.6168 -50.0976 -22.8646 24.1477 -17.6168 24.1477 -8.75532 GPRESSAVG: 1899000 38.3326 -50.2525 -17.3076 -49.6143 -22.8821 24.2722 -18.0773 24.0793 -8.51571 TIMING: 1899000 CPU: 4942.72, 0.00257293/step Wall: 4942.72, 0.00257293/step, 5.78981 hours remaining, 209.242188 MB of memory in use. ENERGY: 1899000 598.9829 1804.2183 1717.0283 109.1602 -212143.3260 17934.3179 0.0000 0.0000 34793.5497 -155186.0687 301.7477 -189979.6184 -155092.0017 299.7643 -69.9847 -38.7054 560809.7038 2.2645 2.3116 PRESSURE: 1900000 -235.762 56.9493 46.9853 56.9492 133.498 -154.942 46.986 -154.941 -270.838 GPRESSURE: 1900000 -167.221 108.77 53.9038 78.9176 149.859 -156.069 -44.9595 -173.869 -261.819 PRESSAVG: 1900000 11.0568 14.0438 21.0625 14.0438 4.77598 31.0752 21.0625 31.0752 -8.45976 GPRESSAVG: 1900000 11.4818 14.3222 20.5568 13.9966 4.83952 30.5863 21.4314 31.3694 -8.62108 TIMING: 1900000 CPU: 4945.29, 0.00257163/step Wall: 4945.29, 0.00257163/step, 5.78617 hours remaining, 209.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1900000 628.1367 1757.4078 1736.4806 91.5558 -212028.1236 18025.4171 0.0000 0.0000 34534.9230 -155254.2027 299.5048 -189789.1256 -155162.0777 299.6025 -124.3672 -93.0606 561274.0972 2.4577 2.5668 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1900000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1900000 WRITING COORDINATES TO RESTART FILE AT STEP 1900000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1900000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 4949.47 LDB: ============== END OF LOAD BALANCING =============== 4949.47 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4949.47 LDB: ============= START OF LOAD BALANCING ============== 4949.73 LDB: Largest compute 5841 load 0.022501 is 18.8% of average load 0.119707 LDB: Average compute 0.001337 is 1.1% of average load 0.119707 LDB: TIME 4949.74 LOAD: AVG 0.119707 MAX 0.161964 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.672 MB LDB: TIME 4949.74 LOAD: AVG 0.119707 MAX 0.161964 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.672 MB LDB: TIME 4949.74 LOAD: AVG 0.119707 MAX 0.161964 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.672 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4949.74 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4949.74 PRESSURE: 1901000 -196.381 -27.064 -99.8348 -27.0638 45.6426 63.8286 -99.8352 63.8292 -194.101 GPRESSURE: 1901000 -155.48 -10.9405 -123.573 -62.7793 50.9732 75.1563 -155.289 111.308 -133.557 PRESSAVG: 1901000 -14.7075 16.9531 26.5262 16.9531 24.1084 36.8774 26.5263 36.8775 -18.5587 GPRESSAVG: 1901000 -14.7097 16.7719 26.5322 16.8091 24.0656 37.1426 26.6881 36.7305 -18.3061 TIMING: 1901000 CPU: 4948.14, 0.00284614/step Wall: 4948.14, 0.00284614/step, 6.40303 hours remaining, 207.441406 MB of memory in use. ENERGY: 1901000 573.8650 1842.3790 1709.6738 120.1132 -212229.7772 18054.4527 0.0000 0.0000 34724.0798 -155205.2136 301.1452 -189929.2934 -155109.5861 299.4380 -114.9465 -79.3547 561746.3372 -3.0526 -2.9834 PRESSURE: 1902000 41.0066 -48.6385 46.0908 -48.639 29.3863 29.2781 46.0921 29.2777 -199.224 GPRESSURE: 1902000 42.5585 49.2316 54.7573 -93.833 93.3746 -41.3849 86.4402 117.032 -176.241 PRESSAVG: 1902000 17.8012 -17.1374 -15.3563 -17.1374 -28.1229 35.3833 -15.3563 35.3833 2.5838 GPRESSAVG: 1902000 17.644 -16.8869 -14.7179 -17.0797 -27.9918 34.917 -15.4963 35.79 2.60472 TIMING: 1902000 CPU: 4950.72, 0.00258212/step Wall: 4950.72, 0.00258212/step, 5.80833 hours remaining, 207.441406 MB of memory in use. ENERGY: 1902000 614.1864 1818.4039 1716.4748 101.8308 -212137.4486 18171.6711 0.0000 0.0000 34544.9105 -155169.9710 299.5914 -189714.8815 -155080.0101 299.6205 -42.9436 -13.4360 561330.9090 -2.5793 -2.5810 PRESSURE: 1903000 -90.0473 190.645 -114.046 190.646 137.39 143.496 -114.046 143.498 184.14 GPRESSURE: 1903000 -60.4587 100.682 -102.521 139.539 179.875 195.278 -121.531 122.275 212.162 PRESSAVG: 1903000 -4.37344 19.883 -8.17629 19.8831 -28.5528 28.6456 -8.17629 28.6456 26.6694 GPRESSAVG: 1903000 -4.25673 19.8394 -8.68004 19.9873 -28.5993 28.9318 -7.85025 28.4732 26.6944 TIMING: 1903000 CPU: 4953.3, 0.00258437/step Wall: 4953.3, 0.00258437/step, 5.81269 hours remaining, 207.644531 MB of memory in use. ENERGY: 1903000 570.6420 1845.9825 1699.7232 90.2126 -212294.2031 18392.6949 0.0000 0.0000 34614.8219 -155080.1260 300.1977 -189694.9479 -154985.9130 300.1199 77.1610 110.5258 562703.7790 -2.0856 -2.0539 PRESSURE: 1904000 136.008 30.139 -19.0139 30.1398 166.898 65.6891 -19.0141 65.6887 106.764 GPRESSURE: 1904000 132.687 38.1432 -10.9369 -35.7493 199.375 122.277 -32.2288 18.3094 176.183 PRESSAVG: 1904000 -4.90188 22.9977 -6.05862 22.9976 -4.98532 -33.7514 -6.05858 -33.7514 15.9135 GPRESSAVG: 1904000 -5.00466 23.2033 -5.83633 22.87 -4.83074 -33.4714 -6.1208 -33.7919 15.7463 TIMING: 1904000 CPU: 4955.88, 0.00258057/step Wall: 4955.88, 0.00258057/step, 5.80342 hours remaining, 207.644531 MB of memory in use. ENERGY: 1904000 583.3733 1818.3949 1715.3564 105.0953 -211862.7890 18287.7079 0.0000 0.0000 34431.3817 -154921.4794 298.6068 -189352.8612 -154827.5115 300.3794 136.5566 169.4152 560908.2454 2.0088 1.9703 LDB: ============= START OF LOAD BALANCING ============== 4959.81 LDB: ============== END OF LOAD BALANCING =============== 4959.81 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4959.81 LDB: ============= START OF LOAD BALANCING ============== 4960.07 LDB: Largest compute 5841 load 0.025056 is 20.9% of average load 0.119682 LDB: Average compute 0.001343 is 1.1% of average load 0.119682 LDB: TIME 4960.07 LOAD: AVG 0.119682 MAX 0.161788 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.688 MB LDB: TIME 4960.08 LOAD: AVG 0.119682 MAX 0.161788 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.688 MB LDB: TIME 4960.08 LOAD: AVG 0.119682 MAX 0.161788 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.688 MB LDB: ============== END OF LOAD BALANCING =============== 4960.08 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4960.08 PRESSURE: 1905000 -18.6068 -91.2461 9.79297 -91.2476 144.932 -8.3486 9.79311 -8.34759 46.7251 GPRESSURE: 1905000 43.648 3.98532 6.51963 -176.771 132.998 -2.24557 4.70575 32.4547 112.488 PRESSAVG: 1905000 -42.4364 20.7687 -4.8807 20.7686 35.3912 4.27097 -4.88073 4.27095 5.05214 GPRESSAVG: 1905000 -42.2818 20.8594 -5.02059 20.6088 35.3936 4.2066 -5.05102 3.67039 4.81656 TIMING: 1905000 CPU: 4958.48, 0.00259879/step Wall: 4958.48, 0.00259879/step, 5.84367 hours remaining, 207.460938 MB of memory in use. ENERGY: 1905000 617.5337 1769.6282 1731.9450 104.6328 -212255.1193 18357.3324 0.0000 0.0000 34574.0318 -155100.0154 299.8439 -189674.0472 -155007.6964 300.6007 57.6835 96.3783 561926.1812 -0.6643 -0.6905 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1905000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1905000 WRITING COORDINATES TO RESTART FILE AT STEP 1905000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1905000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1906000 37.5597 -16.6584 -79.3885 -16.6588 -56.4092 43.3864 -79.3893 43.3865 -24.8086 GPRESSURE: 1906000 94.4324 -21.5552 -82.1364 17.3174 -69.6865 65.7255 -94.2165 122.909 29.6545 PRESSAVG: 1906000 -0.309637 9.11751 -30.9706 9.11752 10.3309 -24.1279 -30.9706 -24.1279 -5.71469 GPRESSAVG: 1906000 -0.376729 9.09224 -30.8885 9.37217 10.6047 -24.0584 -31.1562 -24.1998 -5.83237 TIMING: 1906000 CPU: 4961.1, 0.00261502/step Wall: 4961.1, 0.00261502/step, 5.87943 hours remaining, 207.683594 MB of memory in use. ENERGY: 1906000 638.9018 1775.1486 1717.0793 96.2024 -212469.1625 18322.0852 0.0000 0.0000 34595.4157 -155324.3296 300.0294 -189919.7452 -155226.5544 300.1525 -14.5527 18.1335 562753.4301 1.4355 1.4652 PRESSURE: 1907000 23.2165 126.533 -44.0327 126.532 -163.635 10.9526 -44.0336 10.9542 57.1876 GPRESSURE: 1907000 82.2507 104.19 -63.3556 101.882 -133.408 24.0196 -21.8408 -45.9161 73.0561 PRESSAVG: 1907000 1.35581 14.0773 -3.00603 14.0773 7.89795 -7.91173 -3.00604 -7.91177 -6.49337 GPRESSAVG: 1907000 1.43531 13.8423 -3.42262 13.8175 7.77597 -7.97059 -2.7734 -7.96564 -6.37842 TIMING: 1907000 CPU: 4963.68, 0.00258413/step Wall: 4963.68, 0.00258413/step, 5.80928 hours remaining, 207.699219 MB of memory in use. ENERGY: 1907000 619.7141 1791.0953 1713.9173 112.5131 -212661.2739 18467.7199 0.0000 0.0000 34549.7783 -155406.5357 299.6336 -189956.3141 -155308.9871 298.8480 -27.7435 7.2998 562560.8363 0.9201 0.9443 PRESSURE: 1908000 -287.452 -13.0027 -154.635 -13.0049 -222.199 67.8914 -154.635 67.892 -190.05 GPRESSURE: 1908000 -235.885 3.98045 -69.2627 -82.7081 -148.484 84.3483 -113.756 74.2485 -212.629 PRESSAVG: 1908000 -13.6151 -3.44198 -10.7038 -3.44201 7.30533 10.9066 -10.7038 10.9066 0.39147 GPRESSAVG: 1908000 -13.8806 -3.59115 -9.99846 -3.28911 7.59582 11.1478 -11.1268 11.0852 0.436986 TIMING: 1908000 CPU: 4966.26, 0.00258193/step Wall: 4966.26, 0.00258193/step, 5.80361 hours remaining, 207.699219 MB of memory in use. ENERGY: 1908000 630.4802 1859.5801 1717.0714 102.6603 -211861.1244 17866.4086 0.0000 0.0000 34375.2801 -155309.6437 298.1203 -189684.9238 -155214.9126 298.7204 -233.2334 -198.9995 562992.8972 -1.9728 -1.9493 LDB: ============= START OF LOAD BALANCING ============== 4970.19 LDB: ============== END OF LOAD BALANCING =============== 4970.19 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4970.19 LDB: ============= START OF LOAD BALANCING ============== 4970.45 LDB: Largest compute 5841 load 0.023669 is 19.8% of average load 0.119729 LDB: Average compute 0.001336 is 1.1% of average load 0.119729 LDB: TIME 4970.46 LOAD: AVG 0.119729 MAX 0.160459 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.723 MB LDB: TIME 4970.46 LOAD: AVG 0.119729 MAX 0.160459 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.793 MB LDB: TIME 4970.46 LOAD: AVG 0.119729 MAX 0.160459 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.793 MB LDB: ============== END OF LOAD BALANCING =============== 4970.46 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4970.46 PRESSURE: 1909000 -62.6694 -68.1142 119.132 -68.1145 131.71 -162.712 119.132 -162.711 -49.7815 GPRESSURE: 1909000 19.0517 59.5992 134.986 -206.175 137.647 -124.861 18.9768 -219.016 -30.5337 PRESSAVG: 1909000 8.13596 29.7151 9.23623 29.7152 38.4985 -6.768 9.23624 -6.76796 -32.2141 GPRESSAVG: 1909000 8.48813 30.354 9.16894 29.4278 38.3289 -6.91033 9.22354 -6.68372 -32.1503 TIMING: 1909000 CPU: 4968.86, 0.00259451/step Wall: 4968.86, 0.00259451/step, 5.83116 hours remaining, 208.468750 MB of memory in use. ENERGY: 1909000 623.4474 1811.6149 1695.1523 98.8717 -212137.4921 18280.0472 0.0000 0.0000 34448.8124 -155179.5462 298.7580 -189628.3586 -155087.6279 299.1513 6.4198 42.0550 562691.6877 4.8068 4.8889 PRESSURE: 1910000 -16.8271 -21.9946 34.704 -21.9949 -70.376 55.4057 34.703 55.4068 104.498 GPRESSURE: 1910000 -65.898 -40.7149 -119.167 -17.1412 28.3233 1.90912 43.6736 73.7188 160.307 PRESSAVG: 1910000 9.87166 -7.43626 -2.91024 -7.43624 -11.0836 -7.49876 -2.91024 -7.49873 -17.2998 GPRESSAVG: 1910000 9.41231 -8.06777 -3.36416 -7.14435 -10.979 -7.26036 -2.62965 -7.64765 -17.1266 TIMING: 1910000 CPU: 4971.43, 0.00257476/step Wall: 4971.43, 0.00257476/step, 5.78605 hours remaining, 208.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1910000 622.3834 1755.5955 1736.1852 111.4994 -212145.2935 18149.5621 0.0000 0.0000 34475.2701 -155294.7979 298.9874 -189770.0680 -155197.6626 299.4567 5.7649 40.9106 560667.0819 -6.1706 -6.2311 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1910000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1910000 WRITING COORDINATES TO RESTART FILE AT STEP 1910000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1910000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1911000 58.7903 -10.9955 10.7465 -10.9942 61.0096 -55.6598 10.7466 -55.6606 -58.1122 GPRESSURE: 1911000 134.78 -52.0023 -10.7849 -18.9492 86.7874 -110.214 22.9735 12.9062 -56.6069 PRESSAVG: 1911000 7.60475 13.6389 9.93043 13.6389 -16.3388 -14.1152 9.93046 -14.1152 38.4674 GPRESSAVG: 1911000 8.03642 13.9222 10.0023 13.0991 -16.2895 -14.3347 9.89084 -13.8751 38.2769 TIMING: 1911000 CPU: 4974.02, 0.00259126/step Wall: 4974.02, 0.00259126/step, 5.82242 hours remaining, 208.539062 MB of memory in use. ENERGY: 1911000 608.1581 1816.2469 1713.5954 107.0850 -212861.4015 18563.2589 0.0000 0.0000 34644.2791 -155408.7781 300.4532 -190053.0573 -155315.4862 298.8338 20.5626 54.9868 562833.4483 9.9111 10.0079 PRESSURE: 1912000 62.988 -95.072 155.025 -95.0711 292.602 122.605 155.025 122.604 3.03073 GPRESSURE: 1912000 135.015 13.7059 135.703 -118.889 344.081 33.1244 145.002 135.272 -15.0706 PRESSAVG: 1912000 -12.1808 29.6403 31.4338 29.6403 30.2713 21.4545 31.4338 21.4545 2.49847 GPRESSAVG: 1912000 -12.3933 29.4515 31.7029 30.0416 30.2885 21.3105 31.0783 21.1166 2.66184 TIMING: 1912000 CPU: 4976.6, 0.00257236/step Wall: 4976.6, 0.00257236/step, 5.77923 hours remaining, 208.539062 MB of memory in use. ENERGY: 1912000 615.9275 1784.0749 1736.4084 109.1740 -212626.7266 18440.7186 0.0000 0.0000 34328.3346 -155612.0886 297.7131 -189940.4232 -155524.8769 298.8920 119.5403 154.6754 561572.1442 6.8630 6.8523 LDB: ============= START OF LOAD BALANCING ============== 4980.52 LDB: ============== END OF LOAD BALANCING =============== 4980.52 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4980.52 LDB: ============= START OF LOAD BALANCING ============== 4980.78 LDB: Largest compute 5841 load 0.024989 is 20.9% of average load 0.119690 LDB: Average compute 0.001334 is 1.1% of average load 0.119690 LDB: TIME 4980.78 LOAD: AVG 0.11969 MAX 0.161434 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.227 MB LDB: TIME 4980.78 LOAD: AVG 0.11969 MAX 0.161434 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.305 MB LDB: TIME 4980.78 LOAD: AVG 0.11969 MAX 0.161434 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.305 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4980.79 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4980.79 PRESSURE: 1913000 122.236 111.385 -18.9294 111.384 148.273 -66.3368 -18.9304 -66.3364 -0.466045 GPRESSURE: 1913000 201.706 120.764 -38.2692 112.843 125.384 -301.475 4.81228 -47.6741 42.9315 PRESSAVG: 1913000 -11.1191 -16.0151 17.9165 -16.0152 24.2888 -31.7109 17.9165 -31.7109 -9.01613 GPRESSAVG: 1913000 -11.015 -16.227 17.9632 -15.5685 24.1545 -31.6574 17.8587 -31.5773 -8.86218 TIMING: 1913000 CPU: 4979.18, 0.00258159/step Wall: 4979.18, 0.00258159/step, 5.79926 hours remaining, 208.347656 MB of memory in use. ENERGY: 1913000 542.0091 1788.1499 1690.9838 97.1077 -212960.5582 18443.3738 0.0000 0.0000 34375.8046 -156023.1294 298.1248 -190398.9340 -155922.9830 297.9724 90.0145 123.3406 561001.4561 1.3845 1.4258 PRESSURE: 1914000 -67.02 -59.5893 67.3551 -59.5881 14.8185 -55.7972 67.3562 -55.7958 -214.722 GPRESSURE: 1914000 40.2533 -89.7522 40.1728 -31.0272 -11.2547 -65.1456 147.7 -19.9503 -197.423 PRESSAVG: 1914000 -8.80672 -18.7421 6.67033 -18.7421 -4.60367 -20.0435 6.67029 -20.0435 26.6002 GPRESSAVG: 1914000 -9.12128 -18.7711 6.59703 -19.45 -4.30573 -20.0338 7.17966 -20.1149 26.4178 TIMING: 1914000 CPU: 4981.76, 0.00257748/step Wall: 4981.76, 0.00257748/step, 5.78931 hours remaining, 208.550781 MB of memory in use. ENERGY: 1914000 641.6092 1807.4213 1702.1796 108.5527 -212624.5888 18289.3547 0.0000 0.0000 34338.8843 -155736.5870 297.8046 -190075.4713 -155644.6131 298.2851 -88.9744 -56.1415 560124.1781 4.3966 4.3303 PRESSURE: 1915000 -75.0052 55.2873 180.183 55.2885 -313.134 20.084 180.183 20.084 -333.996 GPRESSURE: 1915000 14.5639 58.4634 171.644 66.1359 -279.854 -4.25053 147.435 101.717 -340.791 PRESSAVG: 1915000 -0.960151 -7.43606 19.8659 -7.4361 -19.3471 -18.2839 19.8659 -18.2838 19.0933 GPRESSAVG: 1915000 -0.895867 -7.04633 20.1853 -7.24941 -19.4551 -18.3043 19.1865 -18.4818 19.2903 TIMING: 1915000 CPU: 4984.34, 0.00258449/step Wall: 4984.34, 0.00258449/step, 5.80432 hours remaining, 208.753906 MB of memory in use. ENERGY: 1915000 627.3384 1834.1042 1722.3915 107.1153 -212032.5081 17814.4687 0.0000 0.0000 34238.0329 -155689.0570 296.9300 -189927.0900 -155601.8267 298.5816 -240.7118 -202.0268 560496.4382 -0.4046 -0.3535 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1915000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1915000 WRITING COORDINATES TO RESTART FILE AT STEP 1915000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1915000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1916000 64.8074 -114.375 -8.6542 -114.374 -147.595 -57.1123 -8.65287 -57.1127 -161.644 GPRESSURE: 1916000 107.241 -100.199 7.14741 -184.154 -81.4573 -109.514 -47.1605 -55.1067 -167.295 PRESSAVG: 1916000 13.5095 24.6127 -14.9147 24.6127 -13.5463 -11.8816 -14.9146 -11.8816 -9.22413 GPRESSAVG: 1916000 13.5671 24.2043 -15.4681 24.6205 -13.3321 -11.6007 -14.3179 -11.9093 -9.59605 TIMING: 1916000 CPU: 4986.99, 0.00265153/step Wall: 4986.99, 0.00265153/step, 5.95416 hours remaining, 208.753906 MB of memory in use. ENERGY: 1916000 620.7979 1801.3462 1713.2495 95.4258 -212399.0974 18122.7496 0.0000 0.0000 34561.3775 -155484.1509 299.7342 -190045.5283 -155390.1171 298.9728 -81.4772 -47.1702 561614.6469 -3.0870 -3.1204 LDB: ============= START OF LOAD BALANCING ============== 4990.91 LDB: ============== END OF LOAD BALANCING =============== 4990.91 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4990.92 LDB: ============= START OF LOAD BALANCING ============== 4991.18 LDB: Largest compute 5841 load 0.022747 is 19.0% of average load 0.119619 LDB: Average compute 0.001336 is 1.1% of average load 0.119619 LDB: TIME 4991.18 LOAD: AVG 0.119619 MAX 0.163194 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.984 MB LDB: TIME 4991.18 LOAD: AVG 0.119619 MAX 0.163194 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.984 MB LDB: TIME 4991.18 LOAD: AVG 0.119619 MAX 0.163194 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.984 MB LDB: ============== END OF LOAD BALANCING =============== 4991.18 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4991.19 PRESSURE: 1917000 127.073 -82.636 -134.054 -82.6361 -157.855 -89.3562 -134.054 -89.3565 -21.7695 GPRESSURE: 1917000 157.174 -114.622 -56.436 -22.3974 -111.863 17.7591 -200.467 -130.169 -6.2495 PRESSAVG: 1917000 26.5134 14.8626 -14.7978 14.8626 8.71735 6.27019 -14.7979 6.2702 -30.7375 GPRESSAVG: 1917000 26.6756 15.0116 -14.3221 14.7145 8.46187 5.97498 -15.0728 6.67251 -30.6349 TIMING: 1917000 CPU: 4989.58, 0.00258771/step Wall: 4989.58, 0.00258771/step, 5.81014 hours remaining, 207.960938 MB of memory in use. ENERGY: 1917000 584.7197 1781.0546 1713.5870 92.8715 -212821.9518 18351.1326 0.0000 0.0000 34366.4611 -155932.1253 298.0438 -190298.5863 -155845.0650 298.4986 -17.5171 13.0207 560184.5536 1.4978 1.5008 PRESSURE: 1918000 30.2774 96.7462 -34.468 96.747 -53.6522 203.022 -34.4664 203.023 -102.883 GPRESSURE: 1918000 34.2239 100.182 -30.0697 152.169 35.6332 138.116 23.6857 252.432 -99.4857 PRESSAVG: 1918000 -3.27255 4.56875 -60.2642 4.56873 17.2684 8.96025 -60.2641 8.96027 0.219696 GPRESSAVG: 1918000 -3.27456 4.40944 -60.1148 4.62713 17.3316 9.11776 -59.9939 8.89134 0.104992 TIMING: 1918000 CPU: 4992.15, 0.00257098/step Wall: 4992.15, 0.00257098/step, 5.77184 hours remaining, 208.082031 MB of memory in use. ENERGY: 1918000 606.1835 1821.0258 1711.6531 103.9466 -212228.9656 18224.5147 0.0000 0.0000 34222.5222 -155539.1198 296.7955 -189761.6420 -155444.2076 297.8519 -42.0860 -9.8762 563373.2579 4.7385 4.7207 PRESSURE: 1919000 93.6362 91.6466 -52.9985 91.6466 72.6702 211.652 -52.9983 211.653 215.177 GPRESSURE: 1919000 149.515 106.645 -82.2044 86.4555 131.281 279.056 41.533 188.756 200.72 PRESSAVG: 1919000 22.4183 15.7956 -16.4259 15.7957 6.00257 10.8703 -16.4259 10.8703 -13.9402 GPRESSAVG: 1919000 22.3912 15.7794 -16.5143 15.8532 6.04974 11.4066 -16.6366 10.8297 -13.7103 TIMING: 1919000 CPU: 4994.73, 0.00257994/step Wall: 4994.73, 0.00257994/step, 5.79126 hours remaining, 208.082031 MB of memory in use. ENERGY: 1919000 610.9236 1779.3400 1725.0672 126.0314 -212762.7258 18611.8594 0.0000 0.0000 34328.7177 -155580.7866 297.7164 -189909.5042 -155487.4570 299.1664 127.1610 160.5051 561917.1956 4.8269 4.9102 PRESSURE: 1920000 -167.935 -19.4161 -86.8828 -19.4163 -235.211 -67.6885 -86.8829 -67.6886 -38.4228 GPRESSURE: 1920000 -128.803 -4.04896 -42.9475 -40.7311 -193.983 -19.2306 -163.375 -28.0006 -7.98167 PRESSAVG: 1920000 12.0387 1.29764 -7.78828 1.29766 5.59962 19.7836 -7.7883 19.7836 -5.19576 GPRESSAVG: 1920000 11.9421 1.10608 -8.47119 1.60327 5.69125 19.3761 -7.22215 20.3714 -5.23706 TIMING: 1920000 CPU: 4997.3, 0.00256778/step Wall: 4997.3, 0.00256778/step, 5.76323 hours remaining, 208.082031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1920000 640.8786 1737.0557 1738.2095 97.0053 -212755.4538 18230.8430 0.0000 0.0000 34467.6827 -155843.7790 298.9216 -190311.4617 -155743.9553 298.9513 -147.1898 -110.2562 561815.1289 4.1475 4.1321 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1920000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1920000 WRITING COORDINATES TO RESTART FILE AT STEP 1920000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1920000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 5001.29 LDB: ============== END OF LOAD BALANCING =============== 5001.29 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5001.29 LDB: ============= START OF LOAD BALANCING ============== 5001.55 LDB: Largest compute 5841 load 0.020882 is 17.4% of average load 0.119687 LDB: Average compute 0.001333 is 1.1% of average load 0.119687 LDB: TIME 5001.56 LOAD: AVG 0.119687 MAX 0.164943 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.105 MB LDB: TIME 5001.56 LOAD: AVG 0.119687 MAX 0.164943 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.234 MB LDB: TIME 5001.56 LOAD: AVG 0.119687 MAX 0.164943 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.234 MB LDB: ============== END OF LOAD BALANCING =============== 5001.56 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5001.56 PRESSURE: 1921000 173.138 -3.17718 119.274 -3.17706 -220.115 -118.965 119.273 -118.965 57.1235 GPRESSURE: 1921000 193.646 -31.2886 62.6151 8.6743 -169.617 -150.445 69.5614 -163.363 95.5472 PRESSAVG: 1921000 25.1274 7.36597 4.01653 7.36595 -1.80833 22.3561 4.01652 22.3561 -10.8555 GPRESSAVG: 1921000 25.226 7.69141 4.51227 7.12552 -1.86236 22.2728 3.57689 21.9751 -10.8402 TIMING: 1921000 CPU: 4999.96, 0.00266157/step Wall: 4999.96, 0.00266157/step, 5.97301 hours remaining, 207.457031 MB of memory in use. ENERGY: 1921000 625.4823 1799.5066 1709.9086 97.3254 -212524.9826 18591.2895 0.0000 0.0000 34403.4787 -155297.9915 298.3648 -189701.4702 -155200.5947 299.0823 3.3820 39.8587 563882.8428 4.1545 4.1745 PRESSURE: 1922000 -95.4984 68.3884 92.2306 68.3876 172.513 -177.771 92.2298 -177.771 -274.902 GPRESSURE: 1922000 -41.4941 101.404 103.263 16.9361 177.487 -146.907 137.848 -151.456 -233.639 PRESSAVG: 1922000 -36.8537 -14.6361 3.88982 -14.6361 21.1736 -13.5308 3.88981 -13.5308 9.13083 GPRESSAVG: 1922000 -36.8761 -14.8056 3.83259 -14.4565 21.3355 -13.2136 3.83379 -13.3669 9.1473 TIMING: 1922000 CPU: 5002.53, 0.00257245/step Wall: 5002.53, 0.00257245/step, 5.77229 hours remaining, 207.753906 MB of memory in use. ENERGY: 1922000 594.2612 1840.5531 1739.5757 104.3304 -212392.5666 18193.5646 0.0000 0.0000 34743.1241 -155177.1575 301.3104 -189920.2815 -155080.0984 299.4682 -65.9624 -32.5486 561384.7066 -2.1831 -2.1311 PRESSURE: 1923000 73.9544 -24.2541 -89.2507 -24.2524 188.526 -79.1618 -89.2505 -79.1614 95.0933 GPRESSURE: 1923000 71.2896 38.866 -98.7416 43.7282 244.675 -43.083 -98.3056 -115.629 139.611 PRESSAVG: 1923000 -7.32 -18.9195 34.1867 -18.9194 -0.681273 -0.609945 34.1867 -0.609987 5.55691 GPRESSAVG: 1923000 -7.46297 -19.1094 34.2113 -18.5817 -0.696188 -0.80913 34.6933 -0.996664 5.76439 TIMING: 1923000 CPU: 5005.11, 0.0025737/step Wall: 5005.11, 0.0025737/step, 5.77437 hours remaining, 207.753906 MB of memory in use. ENERGY: 1923000 593.6292 1791.1187 1709.1205 113.3200 -212752.3944 18517.8321 0.0000 0.0000 34620.0549 -155407.3189 300.2431 -190027.3739 -155312.2212 299.5159 119.1914 151.8586 562431.6162 -0.8148 -0.7983 PRESSURE: 1924000 152.662 26.7698 43.5651 26.7699 -38.2759 81.2151 43.5647 81.215 322.71 GPRESSURE: 1924000 222.249 76.9113 36.5275 28.5435 -29.1494 26.1216 54.5557 105.907 338.69 PRESSAVG: 1924000 59.022 -2.76338 32.4928 -2.76336 -21.1521 -18.545 32.4929 -18.545 -39.1249 GPRESSAVG: 1924000 59.2972 -2.31941 32.3803 -3.16539 -20.9351 -18.6744 32.213 -18.7669 -39.4342 TIMING: 1924000 CPU: 5007.69, 0.00258194/step Wall: 5007.69, 0.00258194/step, 5.79216 hours remaining, 207.753906 MB of memory in use. ENERGY: 1924000 590.8989 1798.7420 1740.3678 103.3906 -212512.2143 18551.8897 0.0000 0.0000 34255.2324 -155471.6929 297.0791 -189726.9253 -155380.0188 299.0054 145.6990 177.2630 562616.7833 -0.4183 -0.3574 LDB: ============= START OF LOAD BALANCING ============== 5011.62 LDB: ============== END OF LOAD BALANCING =============== 5011.62 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5011.62 LDB: ============= START OF LOAD BALANCING ============== 5011.88 LDB: Largest compute 5841 load 0.022525 is 18.8% of average load 0.119632 LDB: Average compute 0.001333 is 1.1% of average load 0.119632 LDB: TIME 5011.88 LOAD: AVG 0.119632 MAX 0.16352 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.672 MB LDB: TIME 5011.88 LOAD: AVG 0.119632 MAX 0.16352 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.746 MB LDB: TIME 5011.88 LOAD: AVG 0.119632 MAX 0.16352 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.746 MB LDB: ============== END OF LOAD BALANCING =============== 5011.88 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5011.89 PRESSURE: 1925000 -20.6067 -129.719 -125.956 -129.719 233.662 30.4602 -125.957 30.4601 -119.557 GPRESSURE: 1925000 57.1174 -90.6349 -157.709 -92.0529 233.221 25.2404 -117.829 34.2876 -102.356 PRESSAVG: 1925000 -30.7136 -33.4135 -12.3522 -33.4135 50.0124 -9.44936 -12.3523 -9.44929 -10.7038 GPRESSAVG: 1925000 -30.8304 -33.2827 -12.3134 -33.3688 49.8663 -9.19678 -12.6227 -8.96279 -10.3816 TIMING: 1925000 CPU: 5010.28, 0.0025947/step Wall: 5010.28, 0.0025947/step, 5.82006 hours remaining, 207.714844 MB of memory in use. ENERGY: 1925000 603.6214 1792.4623 1725.6870 93.4037 -212120.8293 18152.0942 0.0000 0.0000 34251.1514 -155502.4094 297.0437 -189753.5607 -155404.6833 299.1873 31.1660 62.6608 559431.5121 2.8650 2.8848 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1925000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1925000 WRITING COORDINATES TO RESTART FILE AT STEP 1925000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1925000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1926000 -199.609 18.2629 -88.5754 18.263 -112.701 -82.3675 -88.5755 -82.3661 -341.368 GPRESSURE: 1926000 -176.771 -91.0861 -101.091 37.0175 -88.3993 -181.035 -139.868 -86.0196 -281.335 PRESSAVG: 1926000 -7.98412 -11.3369 -40.4441 -11.3369 19.383 2.00364 -40.4441 2.00366 -1.12039 GPRESSAVG: 1926000 -7.67606 -12.0084 -40.7356 -11.3932 19.415 2.07797 -39.9612 1.54557 -1.21348 TIMING: 1926000 CPU: 5014.9, 0.00461621/step Wall: 5014.9, 0.00461621/step, 10.3531 hours remaining, 207.917969 MB of memory in use. ENERGY: 1926000 604.3844 1829.7753 1721.8007 116.6447 -212089.3933 18019.6357 0.0000 0.0000 34824.2689 -154972.8836 302.0141 -189797.1524 -154884.5700 300.0779 -217.8929 -182.1687 564077.6470 3.4262 3.5085 PRESSURE: 1927000 32.1777 78.532 21.7064 78.5316 -37.0665 39.2679 21.7062 39.2674 86.4511 GPRESSURE: 1927000 70.5236 73.3506 13.5576 68.0921 49.068 58.3322 75.4039 -23.5362 73.3757 PRESSAVG: 1927000 34.5544 5.75163 8.32536 5.7516 10.5566 -4.04329 8.32533 -4.04334 -26.6883 GPRESSAVG: 1927000 34.522 6.08194 8.33404 6.03284 10.4249 -4.44346 8.38208 -3.76217 -26.7477 TIMING: 1927000 CPU: 5017.47, 0.00257491/step Wall: 5017.47, 0.00257491/step, 5.77424 hours remaining, 207.917969 MB of memory in use. ENERGY: 1927000 590.5528 1826.5209 1710.6357 107.2143 -212119.2388 18295.2677 0.0000 0.0000 34553.5029 -155035.5444 299.6659 -189589.0473 -154940.3286 299.7072 27.1874 64.3224 562836.7178 6.1409 6.0664 PRESSURE: 1928000 84.1369 25.5361 54.3261 25.5361 208.712 33.0615 54.3252 33.0606 154.525 GPRESSURE: 1928000 100.997 2.99585 1.71727 66.7245 223.447 136.061 112.773 96.5708 222.249 PRESSAVG: 1928000 12.4853 -7.64004 -6.90069 -7.64003 -29.7601 7.6765 -6.90072 7.67653 32.9087 GPRESSAVG: 1928000 12.4661 -7.86549 -6.8241 -7.32061 -29.7469 8.11937 -6.71304 7.26271 32.949 TIMING: 1928000 CPU: 5020.06, 0.00258339/step Wall: 5020.06, 0.00258339/step, 5.79254 hours remaining, 207.917969 MB of memory in use. ENERGY: 1928000 625.5777 1783.1340 1718.8708 115.3158 -212381.7388 18451.2083 0.0000 0.0000 34531.1369 -155156.4953 299.4719 -189687.6322 -155060.1119 300.0840 149.1247 182.2309 561282.6224 5.2113 5.2227 LDB: ============= START OF LOAD BALANCING ============== 5023.98 LDB: ============== END OF LOAD BALANCING =============== 5023.98 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5023.99 LDB: ============= START OF LOAD BALANCING ============== 5024.24 LDB: Largest compute 5841 load 0.023070 is 19.3% of average load 0.119588 LDB: Average compute 0.001331 is 1.1% of average load 0.119588 LDB: TIME 5024.25 LOAD: AVG 0.119588 MAX 0.164617 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.082 MB LDB: TIME 5024.25 LOAD: AVG 0.119588 MAX 0.164617 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.285 MB LDB: TIME 5024.25 LOAD: AVG 0.119588 MAX 0.164617 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.285 MB LDB: ============== END OF LOAD BALANCING =============== 5024.25 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5024.25 PRESSURE: 1929000 79.1613 3.91063 188.248 3.90973 -85.3052 47.9391 188.249 47.9399 -225.279 GPRESSURE: 1929000 152.971 -0.888512 170.761 -15.3869 -83.4436 72.7672 155.353 -0.306819 -190.13 PRESSAVG: 1929000 -2.53685 -3.51427 -12.0886 -3.51423 -23.5604 -19.0877 -12.0885 -19.0877 5.12285 GPRESSAVG: 1929000 -2.55498 -3.37077 -12.2001 -4.03632 -23.3964 -19.1337 -12.2426 -18.8214 5.08755 TIMING: 1929000 CPU: 5022.65, 0.0025964/step Wall: 5022.65, 0.0025964/step, 5.82099 hours remaining, 205.851562 MB of memory in use. ENERGY: 1929000 600.8797 1836.8510 1724.6823 98.3915 -212185.0627 18141.0005 0.0000 0.0000 34699.0381 -155084.2194 300.9281 -189783.2576 -154999.7238 299.5778 -77.1410 -40.2009 563032.1474 -6.9915 -6.9546 PRESSURE: 1930000 -97.183 -33.4593 -76.5426 -33.4589 -196.93 -2.86403 -76.5432 -2.86229 -145.865 GPRESSURE: 1930000 1.9389 -92.6352 -5.05009 58.0059 -230.869 -87.1882 -128.417 21.7155 -110.335 PRESSAVG: 1930000 -41.9992 -21.5254 -21.7835 -21.5254 -3.22856 -42.6321 -21.7835 -42.6321 36.3541 GPRESSAVG: 1930000 -41.8966 -21.3793 -21.5646 -21.2295 -3.10609 -42.385 -21.9874 -42.5858 36.5218 TIMING: 1930000 CPU: 5025.24, 0.00259016/step Wall: 5025.24, 0.00259016/step, 5.80628 hours remaining, 205.851562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1930000 605.4604 1806.7739 1730.5035 111.7128 -212083.2731 18101.4993 0.0000 0.0000 34558.3183 -155169.0048 299.7077 -189727.3232 -155063.8584 299.8946 -146.6594 -113.0885 563846.4585 -2.9579 -2.8270 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1930000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1930000 WRITING COORDINATES TO RESTART FILE AT STEP 1930000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1930000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1931000 165.543 -200.668 -99.9996 -200.667 155.806 115.172 -99.9996 115.173 -16.6895 GPRESSURE: 1931000 199.546 -245.319 -124.652 -133.022 165.091 130.187 -58.4981 205.462 32.4636 PRESSAVG: 1931000 3.77183 -13.1154 -9.74712 -13.1154 -15.4682 9.87294 -9.74711 9.87292 9.60406 GPRESSAVG: 1931000 3.75848 -13.3673 -9.91703 -12.6743 -15.5931 9.63256 -10.0742 10.0523 9.6176 TIMING: 1931000 CPU: 5027.89, 0.00264808/step Wall: 5027.89, 0.00264808/step, 5.93538 hours remaining, 205.851562 MB of memory in use. ENERGY: 1931000 590.5344 1804.4703 1723.5357 108.6374 -212443.7223 18444.2369 0.0000 0.0000 34367.0503 -155405.2573 298.0489 -189772.3076 -155306.9689 299.5662 101.5532 132.3671 562155.5402 -0.6974 -0.7390 PRESSURE: 1932000 -181.947 77.4669 -206.453 77.4667 369.666 131.894 -206.454 131.893 87.4826 GPRESSURE: 1932000 -146.286 19.0722 -156.482 33.3817 381.707 202.169 -233.845 144.426 127.561 PRESSAVG: 1932000 10.4124 -2.19017 -28.0313 -2.19017 -28.5979 5.49063 -28.0312 5.49063 9.82926 GPRESSAVG: 1932000 10.2875 -1.7038 -28.1711 -2.67185 -28.3532 5.31355 -27.7877 5.43991 9.79416 TIMING: 1932000 CPU: 5030.47, 0.00257548/step Wall: 5030.47, 0.00257548/step, 5.77194 hours remaining, 205.851562 MB of memory in use. ENERGY: 1932000 592.7288 1811.6999 1734.1271 103.8454 -212507.2223 18339.6659 0.0000 0.0000 34471.9607 -155453.1946 298.9587 -189925.1552 -155352.2081 298.9967 91.7339 120.9939 560678.8559 -2.7854 -2.7572 LDB: ============= START OF LOAD BALANCING ============== 5034.39 LDB: ============== END OF LOAD BALANCING =============== 5034.39 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5034.4 LDB: ============= START OF LOAD BALANCING ============== 5034.65 LDB: Largest compute 5841 load 0.023599 is 19.7% of average load 0.119598 LDB: Average compute 0.001338 is 1.1% of average load 0.119598 LDB: TIME 5034.66 LOAD: AVG 0.119598 MAX 0.164121 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.184 MB LDB: TIME 5034.66 LOAD: AVG 0.119598 MAX 0.164121 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.184 MB LDB: TIME 5034.66 LOAD: AVG 0.119598 MAX 0.164121 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.184 MB LDB: ============== END OF LOAD BALANCING =============== 5034.66 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5034.66 PRESSURE: 1933000 114 42.27 49.9056 42.2713 142.002 116.69 49.9049 116.69 198.854 GPRESSURE: 1933000 172.728 -51.1088 1.70367 -14.2898 135.306 144.784 48.7696 20.5731 237.895 PRESSAVG: 1933000 2.37522 1.41293 9.92326 1.41293 -6.11969 -15.4255 9.92327 -15.4254 40.4386 GPRESSAVG: 1933000 2.23576 1.10781 10.133 1.69543 -6.35319 -15.1337 9.24443 -15.3202 40.4848 TIMING: 1933000 CPU: 5033.06, 0.00259098/step Wall: 5033.06, 0.00259098/step, 5.80596 hours remaining, 207.441406 MB of memory in use. ENERGY: 1933000 600.2908 1807.4026 1699.3452 95.3339 -212412.3138 18348.2868 0.0000 0.0000 34378.6488 -155483.0057 298.1495 -189861.6545 -155394.1515 299.4132 151.6187 181.9765 559214.4186 12.2314 12.1225 PRESSURE: 1934000 -146.65 15.5887 56.2478 15.5884 46.3959 137.348 56.2466 137.348 -3.34184 GPRESSURE: 1934000 -20.9945 62.8944 162.587 -0.714018 49.7041 159.282 -0.789392 192.126 -27.1367 PRESSAVG: 1934000 2.526 17.754 27.7668 17.754 18.8623 -8.13005 27.7668 -8.13004 -4.48004 GPRESSAVG: 1934000 2.67496 17.6807 27.5947 17.603 18.7531 -8.02935 28.4109 -8.34897 -4.30012 TIMING: 1934000 CPU: 5035.63, 0.00257294/step Wall: 5035.63, 0.00257294/step, 5.76482 hours remaining, 207.734375 MB of memory in use. ENERGY: 1934000 605.4403 1786.3515 1697.9130 116.3838 -212198.5657 18222.0770 0.0000 0.0000 34293.2816 -155477.1184 297.4091 -189770.3999 -155385.8060 299.2660 -34.5320 0.5243 561588.2339 5.6361 5.7093 PRESSURE: 1935000 108.183 -35.0507 -54.0689 -35.0496 286.58 206.924 -54.0691 206.923 -62.7618 GPRESSURE: 1935000 155.119 -108.341 -63.816 -72.9521 291.846 192.561 -71.5727 279.115 -15.9072 PRESSAVG: 1935000 4.55778 10.7193 -13.7496 10.7193 3.47063 -7.79844 -13.7496 -7.79843 9.58225 GPRESSAVG: 1935000 4.50662 10.8569 -13.4995 10.8139 3.55645 -8.01572 -14.0554 -7.64961 9.62963 TIMING: 1935000 CPU: 5038.21, 0.00257794/step Wall: 5038.21, 0.00257794/step, 5.7753 hours remaining, 207.734375 MB of memory in use. ENERGY: 1935000 617.8103 1846.0855 1699.9047 104.1845 -212405.1269 18354.8303 0.0000 0.0000 34572.8590 -155209.4525 299.8338 -189782.3116 -155120.4543 298.8117 110.6672 143.6858 559717.0603 5.8702 5.8976 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1935000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1935000 WRITING COORDINATES TO RESTART FILE AT STEP 1935000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1935000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1936000 9.83996 -155.733 -47.7543 -155.734 80.1277 -224.976 -47.7547 -224.977 85.3395 GPRESSURE: 1936000 37.6272 -27.3542 -34.5735 -134.318 93.1345 -200.52 -29.5269 -188.263 151.909 PRESSAVG: 1936000 -8.06586 -23.6236 13.9341 -23.6236 2.19717 0.657864 13.9341 0.657822 16.1721 GPRESSAVG: 1936000 -8.25287 -23.6678 13.2605 -23.7678 2.43043 0.868485 14.1579 0.333348 16.0816 TIMING: 1936000 CPU: 5040.86, 0.00264712/step Wall: 5040.86, 0.00264712/step, 5.92954 hours remaining, 207.859375 MB of memory in use. ENERGY: 1936000 585.4800 1838.4261 1702.2082 102.7384 -212587.0732 18505.0612 0.0000 0.0000 34558.2540 -155294.9054 299.7071 -189853.1594 -155205.9131 299.4941 58.4357 94.2235 561162.4804 3.4345 3.4197 LDB: ============= START OF LOAD BALANCING ============== 5044.78 LDB: ============== END OF LOAD BALANCING =============== 5044.78 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5044.78 LDB: ============= START OF LOAD BALANCING ============== 5045.04 LDB: Largest compute 5840 load 0.023020 is 19.2% of average load 0.119657 LDB: Average compute 0.001337 is 1.1% of average load 0.119657 LDB: TIME 5045.04 LOAD: AVG 0.119657 MAX 0.166707 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.105 MB LDB: TIME 5045.04 LOAD: AVG 0.119657 MAX 0.166707 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.105 MB LDB: TIME 5045.04 LOAD: AVG 0.119657 MAX 0.166707 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.105 MB LDB: ============== END OF LOAD BALANCING =============== 5045.05 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5045.05 PRESSURE: 1937000 220.321 -5.33218 -11.0657 -5.33182 160.889 315.395 -11.067 315.393 25.5634 GPRESSURE: 1937000 176.391 -62.0766 -47.5394 -3.99385 262.352 234.471 6.81534 375.437 59.8934 PRESSAVG: 1937000 -32.3063 -16.4162 16.0917 -16.4162 -2.93298 -11.0644 16.0917 -11.0644 56.9396 GPRESSAVG: 1937000 -32.4258 -16.4716 16.6102 -16.5605 -2.67644 -11.4504 15.63 -11.098 56.7466 TIMING: 1937000 CPU: 5043.44, 0.00258179/step Wall: 5043.44, 0.00258179/step, 5.7825 hours remaining, 206.671875 MB of memory in use. ENERGY: 1937000 612.2439 1822.3485 1724.5427 97.3906 -212622.7649 18483.3079 0.0000 0.0000 34487.3064 -155395.6249 299.0918 -189882.9313 -155301.0652 299.5063 135.5909 166.2119 560106.7893 7.2334 7.2148 PRESSURE: 1938000 -144.723 60.0101 -27.1214 60.0103 -190.663 -4.73188 -27.1216 -4.72987 -206.23 GPRESSURE: 1938000 -114.158 -39.9153 22.6691 98.3547 -93.592 -33.1347 -77.5217 14.0282 -223.951 PRESSAVG: 1938000 19.8854 -20.7336 -13.5868 -20.7336 22.1296 4.21769 -13.5868 4.21773 -28.121 GPRESSAVG: 1938000 19.9738 -20.5742 -13.3586 -20.8939 22.0901 4.26263 -13.6766 4.14393 -28.1752 TIMING: 1938000 CPU: 5046.02, 0.00257724/step Wall: 5046.02, 0.00257724/step, 5.77158 hours remaining, 206.875000 MB of memory in use. ENERGY: 1938000 594.3005 1759.0293 1695.4360 106.4140 -212250.8080 18155.4312 0.0000 0.0000 34493.0694 -155447.1277 299.1418 -189940.1971 -155352.0542 299.6823 -180.5385 -143.9004 561605.9344 4.6313 4.6296 PRESSURE: 1939000 0.977361 -112.567 35.1192 -112.567 185.518 88.7699 35.1201 88.77 -194.357 GPRESSURE: 1939000 14.6508 -123.407 14.8926 -78.4825 251.44 162.495 30.7118 104.205 -164.365 PRESSAVG: 1939000 25.7012 20.6854 1.56276 20.6854 -24.706 17.4981 1.5628 17.4982 10.9536 GPRESSAVG: 1939000 25.5677 20.3077 1.24063 21.0735 -24.9146 17.5831 2.07463 17.4097 11.0381 TIMING: 1939000 CPU: 5048.59, 0.00257808/step Wall: 5048.59, 0.00257808/step, 5.77275 hours remaining, 207.078125 MB of memory in use. ENERGY: 1939000 611.3479 1764.6881 1689.6446 106.7570 -212014.0762 18130.2818 0.0000 0.0000 34492.2956 -155219.0613 299.1351 -189711.3569 -155123.2715 299.2579 -2.6207 33.9086 560189.5052 3.9829 3.8971 PRESSURE: 1940000 -21.6815 30.5657 -83.1053 30.5657 -48.6071 -29.5596 -83.1069 -29.5595 -93.3029 GPRESSURE: 1940000 -6.91382 58.4881 -184.305 -41.5391 -12.3455 -73.4138 32.9218 28.1854 -35.5402 PRESSAVG: 1940000 -15.673 -17.8738 -5.24254 -17.8738 26.3029 20.5965 -5.24255 20.5965 -18.888 GPRESSAVG: 1940000 -15.6204 -17.3722 -5.40815 -17.604 26.2231 20.5255 -5.2158 20.9487 -18.8221 TIMING: 1940000 CPU: 5051.17, 0.00257654/step Wall: 5051.17, 0.00257654/step, 5.76859 hours remaining, 207.078125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1940000 567.6930 1782.5262 1708.7984 96.8360 -212643.1424 18242.9809 0.0000 0.0000 34581.4316 -155662.8765 299.9081 -190244.3080 -155568.9510 298.9427 -54.5305 -18.2665 560912.7180 -2.7527 -2.7398 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1940000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1940000 WRITING COORDINATES TO RESTART FILE AT STEP 1940000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1940000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 5055.11 LDB: ============== END OF LOAD BALANCING =============== 5055.11 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5055.12 LDB: ============= START OF LOAD BALANCING ============== 5055.37 LDB: Largest compute 5841 load 0.023889 is 20.0% of average load 0.119660 LDB: Average compute 0.001342 is 1.1% of average load 0.119660 LDB: TIME 5055.38 LOAD: AVG 0.11966 MAX 0.165497 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.953 MB LDB: TIME 5055.38 LOAD: AVG 0.11966 MAX 0.165497 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.023 MB LDB: TIME 5055.38 LOAD: AVG 0.11966 MAX 0.165497 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.023 MB LDB: ============== END OF LOAD BALANCING =============== 5055.38 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5055.38 PRESSURE: 1941000 150.393 16.6207 -58.9521 16.6216 -44.4905 -172.637 -58.9509 -172.638 -106.034 GPRESSURE: 1941000 179.975 53.6355 -65.418 20.2946 -31.4027 -136.885 -15.5241 -146.393 -29.5701 PRESSAVG: 1941000 -1.65366 9.98973 6.37901 9.98976 -20.0703 -13.2074 6.37897 -13.2075 30.4029 GPRESSAVG: 1941000 -1.55599 9.63343 6.48567 10.0348 -20.284 -13.3464 6.6544 -12.8612 30.2784 TIMING: 1941000 CPU: 5053.78, 0.0026078/step Wall: 5053.78, 0.0026078/step, 5.83785 hours remaining, 208.011719 MB of memory in use. ENERGY: 1941000 571.3602 1757.8661 1730.3197 107.1044 -212277.2622 18134.7188 0.0000 0.0000 34495.8492 -155480.0437 299.1659 -189975.8929 -155380.1464 299.0943 -0.0437 39.6674 561354.2261 2.8930 2.8128 PRESSURE: 1942000 216.974 12.8434 -50.6914 12.8428 118.28 -136.625 -50.6922 -136.625 -35.303 GPRESSURE: 1942000 292.772 18.0056 -67.4149 -46.6842 138.089 -7.25776 17.0117 -185.6 -31.2936 PRESSAVG: 1942000 -2.09177 -20.0011 -23.4152 -20.0011 6.83663 -18.1358 -23.4152 -18.1358 -5.79543 GPRESSAVG: 1942000 -1.96078 -19.5818 -23.2593 -20.4018 6.77423 -17.6635 -23.2982 -18.4295 -5.96285 TIMING: 1942000 CPU: 5056.35, 0.00256974/step Wall: 5056.35, 0.00256974/step, 5.75194 hours remaining, 208.527344 MB of memory in use. ENERGY: 1942000 633.2096 1802.3002 1706.8641 108.3535 -213015.2214 18487.5938 0.0000 0.0000 34542.7571 -155734.1430 299.5727 -190276.9001 -155634.8008 298.7623 99.9834 133.1892 559554.1987 -0.3502 -0.3831 PRESSURE: 1943000 -163.254 20.2942 16.2085 20.295 -230.449 -49.2953 16.2091 -49.2954 -227.344 GPRESSURE: 1943000 -113.909 29.5062 62.0335 -10.3905 -250.801 -83.8793 3.04482 -28.9755 -146.156 PRESSAVG: 1943000 -14.6461 26.0259 -9.43514 26.0259 6.17087 18.1853 -9.43517 18.1853 10.2063 GPRESSAVG: 1943000 -14.8632 25.7529 -9.53795 25.9623 6.33403 17.4333 -9.74234 18.2917 10.283 TIMING: 1943000 CPU: 5058.92, 0.0025745/step Wall: 5058.92, 0.0025745/step, 5.76188 hours remaining, 208.527344 MB of memory in use. ENERGY: 1943000 603.8678 1820.7138 1699.9299 93.0788 -212441.7637 17942.4717 0.0000 0.0000 34321.2932 -155960.4085 297.6521 -190281.7016 -155872.1074 298.1292 -207.0159 -170.2885 561169.0940 0.5770 0.5846 PRESSURE: 1944000 214.593 -67.6005 -85.6628 -67.6 288.984 -171.693 -85.6633 -171.694 347.887 GPRESSURE: 1944000 313.673 -115.924 -106.589 -38.8593 226.497 -109.12 -116.251 -105.919 417.696 PRESSAVG: 1944000 37.1471 -12.0785 28.2221 -12.0785 -8.99109 -4.77394 28.2221 -4.77397 0.374496 GPRESSAVG: 1944000 37.2666 -12.0698 28.1212 -12.0876 -9.27353 -4.39816 28.1202 -5.33255 0.395487 TIMING: 1944000 CPU: 5061.49, 0.0025726/step Wall: 5061.49, 0.0025726/step, 5.7569 hours remaining, 208.527344 MB of memory in use. ENERGY: 1944000 594.2960 1778.3260 1720.3700 103.8630 -212924.8922 18746.6066 0.0000 0.0000 34542.2329 -155439.1977 299.5682 -189981.4306 -155346.1922 298.7089 283.8213 319.2886 560708.8675 9.5102 9.4629 LDB: ============= START OF LOAD BALANCING ============== 5065.42 LDB: ============== END OF LOAD BALANCING =============== 5065.42 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5065.42 LDB: ============= START OF LOAD BALANCING ============== 5065.68 LDB: Largest compute 5841 load 0.022581 is 18.9% of average load 0.119643 LDB: Average compute 0.001336 is 1.1% of average load 0.119643 LDB: TIME 5065.68 LOAD: AVG 0.119643 MAX 0.165815 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.184 MB LDB: TIME 5065.68 LOAD: AVG 0.119643 MAX 0.165815 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.184 MB LDB: TIME 5065.68 LOAD: AVG 0.119643 MAX 0.165815 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.184 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5065.68 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5065.69 PRESSURE: 1945000 -437.381 -145.722 -146.587 -145.723 71.5598 -125.523 -146.587 -125.522 49.3788 GPRESSURE: 1945000 -378.836 -73.1315 -142.883 -160.675 99.3906 -98.6271 -173.263 -98.8645 66.9623 PRESSAVG: 1945000 22.8963 -1.21184 -14.5291 -1.21184 -26.4397 4.94648 -14.5292 4.94645 -12.8056 GPRESSAVG: 1945000 22.8691 -1.11861 -14.4071 -0.864412 -26.2513 5.24896 -14.5156 5.27471 -13.1461 TIMING: 1945000 CPU: 5064.08, 0.00258543/step Wall: 5064.08, 0.00258543/step, 5.7849 hours remaining, 207.035156 MB of memory in use. ENERGY: 1945000 606.5663 1803.6598 1709.7660 102.7108 -212553.8975 18174.9972 0.0000 0.0000 34552.3778 -155603.8197 299.6561 -190156.1975 -155507.7105 299.1457 -105.4807 -70.8278 561213.2816 -5.4497 -5.5094 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1945000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1945000 WRITING COORDINATES TO RESTART FILE AT STEP 1945000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1945000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1946000 -123.739 125.141 70.5699 125.142 -66.5545 -145.193 70.5698 -145.195 123.552 GPRESSURE: 1946000 -74.9425 132.44 100.59 109.611 8.29512 -145.329 17.6677 -223.766 102.34 PRESSAVG: 1946000 -40.5159 -10.27 16.1964 -10.27 27.9998 13.6745 16.1965 13.6745 -0.37008 GPRESSAVG: 1946000 -40.3155 -10.3016 16.5181 -10.3845 27.9315 13.7226 16.3986 13.3394 -0.441994 TIMING: 1946000 CPU: 5066.71, 0.0026326/step Wall: 5066.71, 0.0026326/step, 5.88972 hours remaining, 207.160156 MB of memory in use. ENERGY: 1946000 600.6043 1757.4698 1739.4207 96.4924 -212427.7312 18342.4473 0.0000 0.0000 34290.8874 -155600.4094 297.3884 -189891.2968 -155502.7740 298.3654 -22.2472 11.8975 562074.3413 -4.2954 -4.2754 PRESSURE: 1947000 -96.5327 -69.7068 59.1868 -69.7057 -73.79 65.2103 59.1864 65.209 -75.2105 GPRESSURE: 1947000 -47.637 -65.637 89.1541 -90.2012 -19.0074 108.373 41.9293 91.8434 -75.9128 PRESSAVG: 1947000 17.0977 7.12454 -32.9271 7.1245 -9.55258 30.0044 -32.9271 30.0045 9.34689 GPRESSAVG: 1947000 16.7117 6.92474 -33.3205 7.42119 -9.53501 29.6829 -32.9256 30.4281 9.81718 TIMING: 1947000 CPU: 5069.28, 0.00257022/step Wall: 5069.28, 0.00257022/step, 5.74945 hours remaining, 207.160156 MB of memory in use. ENERGY: 1947000 592.6531 1803.7363 1722.7400 107.8308 -212689.8727 18321.3751 0.0000 0.0000 34342.0944 -155799.4429 297.8325 -190141.5373 -155703.2332 298.2707 -81.8444 -47.5191 562463.9383 5.6307 5.6646 PRESSURE: 1948000 227.209 -187.283 -3.63102 -187.283 118.567 -60.9855 -3.63072 -60.986 62.631 GPRESSURE: 1948000 230.737 -158.504 -58.0407 -185.452 148.115 -66.3722 -4.54234 -65.4937 129.08 PRESSAVG: 1948000 35.193 5.83839 0.916797 5.8384 -13.7055 -4.84593 0.91676 -4.84593 -8.54984 GPRESSAVG: 1948000 35.4426 5.89674 1.13199 5.42234 -13.797 -4.80672 0.781707 -5.06148 -8.69841 TIMING: 1948000 CPU: 5071.85, 0.00257154/step Wall: 5071.85, 0.00257154/step, 5.75167 hours remaining, 207.160156 MB of memory in use. ENERGY: 1948000 602.4874 1786.0470 1708.5755 103.6349 -212860.7684 18728.9836 0.0000 0.0000 34470.8198 -155460.2202 298.9488 -189931.0401 -155376.1617 298.6053 136.1359 169.3104 562647.1243 4.3125 4.3157 LDB: ============= START OF LOAD BALANCING ============== 5075.78 LDB: ============== END OF LOAD BALANCING =============== 5075.78 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5075.78 LDB: ============= START OF LOAD BALANCING ============== 5076.04 LDB: Largest compute 5841 load 0.022378 is 18.7% of average load 0.119704 LDB: Average compute 0.001332 is 1.1% of average load 0.119704 LDB: TIME 5076.04 LOAD: AVG 0.119704 MAX 0.162951 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.441 MB LDB: TIME 5076.04 LOAD: AVG 0.119704 MAX 0.162951 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.445 MB LDB: TIME 5076.04 LOAD: AVG 0.119704 MAX 0.162951 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.445 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5076.04 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5076.05 PRESSURE: 1949000 -295.934 -65.4716 -45.4134 -65.4733 -336.499 157.972 -45.4137 157.972 -55.1051 GPRESSURE: 1949000 -259.49 -138.426 -71.077 -46.8899 -269.854 151.965 -64.0513 97.3229 -60.922 PRESSAVG: 1949000 18.6293 8.6847 -17.7811 8.68468 -18.0363 -10.611 -17.7811 -10.6111 4.04334 GPRESSAVG: 1949000 18.577 8.45384 -17.8747 8.67714 -18.1986 -10.7443 -18.0165 -10.5834 4.34249 TIMING: 1949000 CPU: 5074.44, 0.00258475/step Wall: 5074.44, 0.00258475/step, 5.78051 hours remaining, 207.531250 MB of memory in use. ENERGY: 1949000 603.1148 1762.7599 1733.2163 111.2387 -211794.1324 17835.3817 0.0000 0.0000 34351.8128 -155396.6082 297.9167 -189748.4210 -155305.6680 298.8477 -229.1795 -196.7552 560900.8054 1.5454 1.5736 PRESSURE: 1950000 138.426 41.205 -73.8973 41.2044 -154.561 -25.2746 -73.8974 -25.2744 37.1557 GPRESSURE: 1950000 230.952 49.13 -39.1537 33.3593 -168.738 -38.0083 -69.9852 -41.2445 56.3888 PRESSAVG: 1950000 -23.3365 -23.8182 10.1705 -23.8183 25.1404 16.2817 10.1705 16.2817 -3.08233 GPRESSAVG: 1950000 -23.4792 -23.4463 10.0187 -23.8553 25.4812 16.5881 10.6348 16.6905 -3.45462 TIMING: 1950000 CPU: 5077.02, 0.0025807/step Wall: 5077.02, 0.0025807/step, 5.77074 hours remaining, 207.769531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1950000 585.0618 1755.1093 1700.1027 102.4560 -212093.5023 18056.7552 0.0000 0.0000 34539.6374 -155354.3800 299.5456 -189894.0174 -155259.7214 299.2126 7.0068 39.5343 560082.1942 -0.4261 -0.4842 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1950000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1950000 WRITING COORDINATES TO RESTART FILE AT STEP 1950000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1950000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1951000 51.552 74.9589 -179.302 74.9591 -149.351 -1.40702 -179.302 -1.40763 -108.926 GPRESSURE: 1951000 82.4992 -31.9299 -118.841 66.2992 -88.3813 -40.0332 -173.689 -38.138 -108.472 PRESSAVG: 1951000 6.50934 -6.3484 -57.2895 -6.34845 -14.2237 -8.33835 -57.2895 -8.33835 3.2895 GPRESSAVG: 1951000 6.49169 -6.63707 -57.0564 -6.14775 -14.3525 -8.35929 -57.9319 -8.87031 3.40201 TIMING: 1951000 CPU: 5079.62, 0.00260165/step Wall: 5079.62, 0.00260165/step, 5.81686 hours remaining, 207.769531 MB of memory in use. ENERGY: 1951000 620.0696 1742.8983 1691.9822 95.3378 -212522.6842 17972.8484 0.0000 0.0000 34582.2697 -155817.2781 299.9154 -190399.5478 -155729.9826 298.5944 -68.9083 -38.1180 559381.2563 -1.4750 -1.4863 PRESSURE: 1952000 252.92 -30.4195 191.268 -30.4204 111.779 18.8122 191.268 18.8107 114.499 GPRESSURE: 1952000 252.01 -28.8992 134.932 -6.65733 231.281 31.9379 160.493 27.8927 106.068 PRESSAVG: 1952000 21.8647 7.00052 -7.11779 7.00053 -13.8906 -18.9799 -7.11778 -18.9799 20.798 GPRESSAVG: 1952000 22.0241 6.80807 -6.73869 7.0345 -14.049 -18.7763 -7.4146 -19.3022 20.6994 TIMING: 1952000 CPU: 5082.2, 0.00257518/step Wall: 5082.2, 0.00257518/step, 5.75696 hours remaining, 207.769531 MB of memory in use. ENERGY: 1952000 606.0332 1788.4091 1711.5615 97.2317 -213059.1863 18725.2633 0.0000 0.0000 34360.6196 -155770.0680 297.9931 -190130.6876 -155673.2840 298.4061 159.7325 196.4532 560412.7488 9.5907 9.5581 LDB: ============= START OF LOAD BALANCING ============== 5086.12 LDB: ============== END OF LOAD BALANCING =============== 5086.12 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5086.12 LDB: ============= START OF LOAD BALANCING ============== 5086.38 LDB: Largest compute 5841 load 0.022600 is 18.9% of average load 0.119689 LDB: Average compute 0.001335 is 1.1% of average load 0.119689 LDB: TIME 5086.38 LOAD: AVG 0.119689 MAX 0.161492 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.605 MB LDB: TIME 5086.38 LOAD: AVG 0.119689 MAX 0.161492 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.605 MB LDB: TIME 5086.38 LOAD: AVG 0.119689 MAX 0.161492 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.605 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5086.39 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5086.39 PRESSURE: 1953000 -207.514 88.7511 202.264 88.7516 -134.286 58.5504 202.264 58.5495 -190.125 GPRESSURE: 1953000 -190.579 67.6741 258.179 124.009 -79.8689 -21.2899 145.804 43.6488 -155.491 PRESSAVG: 1953000 -25.6337 8.49398 -21.3283 8.49397 14.5906 -8.66207 -21.3282 -8.66208 13.1469 GPRESSAVG: 1953000 -26.0501 8.94192 -21.1344 8.10582 14.7517 -8.93982 -21.1544 -8.39769 13.16 TIMING: 1953000 CPU: 5084.78, 0.00258182/step Wall: 5084.78, 0.00258182/step, 5.77109 hours remaining, 206.796875 MB of memory in use. ENERGY: 1953000 604.3833 1796.4578 1725.0940 95.3983 -211742.3692 17891.1308 0.0000 0.0000 34422.2482 -155207.6567 298.5276 -189629.9049 -155115.8990 299.1051 -177.3084 -141.9798 563449.8267 0.7013 0.6205 PRESSURE: 1954000 -238.097 74.5542 -80.4575 74.5544 -83.0184 8.988 -80.4562 8.9873 117.924 GPRESSURE: 1954000 -189.59 -0.526932 -3.60396 46.2095 -44.8369 30.949 -209.947 35.093 133.966 PRESSAVG: 1954000 -19.145 20.8477 25.8301 20.8477 2.58756 -9.10963 25.8301 -9.10963 24.0152 GPRESSAVG: 1954000 -18.8835 20.2264 25.4655 21.0899 2.16426 -9.09561 25.9034 -8.80055 24.1832 TIMING: 1954000 CPU: 5087.35, 0.00257113/step Wall: 5087.35, 0.00257113/step, 5.74648 hours remaining, 206.796875 MB of memory in use. ENERGY: 1954000 614.6739 1758.1532 1728.4396 114.8827 -211559.4633 18126.5777 0.0000 0.0000 34400.1307 -154816.6055 298.3358 -189216.7361 -154726.1469 300.0457 -67.7307 -33.4869 564141.3575 2.4859 2.4880 PRESSURE: 1955000 -22.8051 -49.1104 12.2512 -49.1106 -32.5572 5.08124 12.2519 5.08104 133.274 GPRESSURE: 1955000 37.526 -92.6549 -28.7496 -55.3255 -11.4271 77.1552 8.75519 39.2033 163.52 PRESSAVG: 1955000 -20.5473 -4.934 -4.46585 -4.934 4.68056 -1.4148 -4.46588 -1.41475 4.72692 GPRESSAVG: 1955000 -20.8455 -4.44078 -4.26921 -5.10627 4.85747 -1.17996 -4.60336 -1.59956 4.82996 TIMING: 1955000 CPU: 5089.93, 0.00258038/step Wall: 5089.93, 0.00258038/step, 5.76643 hours remaining, 206.796875 MB of memory in use. ENERGY: 1955000 585.6778 1782.9811 1723.5305 94.3458 -212260.1394 18248.4134 0.0000 0.0000 34480.8670 -155344.3238 299.0360 -189825.1907 -155254.3178 299.6153 25.9707 63.2063 562050.6888 -3.7133 -3.7193 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1955000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1955000 WRITING COORDINATES TO RESTART FILE AT STEP 1955000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1955000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1956000 -31.8683 -46.3247 15.0284 -46.3248 15.039 96.9727 15.0299 96.9728 -149.264 GPRESSURE: 1956000 -19.5291 -25.5414 18.0834 -48.3157 13.2068 118.714 84.8858 64.4426 -64.5934 PRESSAVG: 1956000 -8.98219 -23.6482 -9.90874 -23.6482 -23.9125 -2.34038 -9.90871 -2.34039 43.8286 GPRESSAVG: 1956000 -8.84468 -23.9764 -10.3951 -22.9066 -23.968 -2.56151 -9.65265 -1.56989 43.8271 TIMING: 1956000 CPU: 5092.53, 0.00259969/step Wall: 5092.53, 0.00259969/step, 5.80887 hours remaining, 206.921875 MB of memory in use. ENERGY: 1956000 647.2070 1792.4137 1682.3667 94.4173 -212726.5967 18295.8309 0.0000 0.0000 34561.9082 -155652.4528 299.7388 -190214.3610 -155552.3764 299.0758 -55.3646 -23.6386 560812.8922 3.6446 3.6715 LDB: ============= START OF LOAD BALANCING ============== 5096.46 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 5096.46 LDB: =============== DONE WITH MIGRATION ================ 5096.46 LDB: ============= START OF LOAD BALANCING ============== 5096.72 LDB: Largest compute 5830 load 0.022127 is 18.5% of average load 0.119682 LDB: Average compute 0.001333 is 1.1% of average load 0.119682 LDB: TIME 5096.72 LOAD: AVG 0.119682 MAX 0.166729 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.656 MB LDB: TIME 5096.72 LOAD: AVG 0.119682 MAX 0.166729 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.656 MB LDB: TIME 5096.72 LOAD: AVG 0.119682 MAX 0.166729 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.656 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5096.72 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5096.73 PRESSURE: 1957000 119.298 52.5711 11.4105 52.5712 167.389 -92.5643 11.4106 -92.563 285.723 GPRESSURE: 1957000 169.535 5.58531 46.7536 39.7665 171.966 4.09949 33.3381 -111.269 338.551 PRESSAVG: 1957000 -29.0723 -17.0791 7.08121 -17.0791 16.6589 28.7759 7.08122 28.7758 12.4837 GPRESSAVG: 1957000 -29.1728 -17.2425 7.09073 -17.2739 16.7431 28.8556 7.04936 28.429 12.4497 TIMING: 1957000 CPU: 5095.12, 0.00258787/step Wall: 5095.12, 0.00258787/step, 5.78174 hours remaining, 206.781250 MB of memory in use. ENERGY: 1957000 563.1158 1784.9128 1721.6395 106.0608 -212888.7060 18540.1977 0.0000 0.0000 34605.6351 -155567.1443 300.1180 -190172.7794 -155481.1556 298.6705 190.8034 226.6841 561316.8382 0.0234 0.0066 PRESSURE: 1958000 155.207 16.6552 106.217 16.6544 150.258 75.9893 106.216 75.989 -237.432 GPRESSURE: 1958000 186.063 -3.11731 47.069 -38.0899 170.019 45.4569 31.4468 145.314 -187.723 PRESSAVG: 1958000 -23.8737 13.083 -7.12209 13.083 0.14113 11.0928 -7.1221 11.0928 25.5668 GPRESSAVG: 1958000 -24.0247 13.0455 -7.15969 12.8954 -0.0310054 11.1492 -7.13556 10.7706 25.6638 TIMING: 1958000 CPU: 5097.69, 0.00257322/step Wall: 5097.69, 0.00257322/step, 5.74829 hours remaining, 206.925781 MB of memory in use. ENERGY: 1958000 619.3921 1804.2971 1693.8238 101.7487 -212663.0686 18618.5870 0.0000 0.0000 34469.8600 -155355.3599 298.9405 -189825.2199 -155264.2607 299.3494 22.6778 56.1196 563290.5131 0.6114 0.5361 PRESSURE: 1959000 -16.9994 17.1671 65.9245 17.1671 8.52073 -35.9428 65.9253 -35.9441 177.237 GPRESSURE: 1959000 -50.8325 40.3227 54.0002 -53.3731 68.4827 -29.1168 118.984 -28.9316 253.392 PRESSAVG: 1959000 -28.8489 18.251 6.47884 18.251 -4.55951 -9.13795 6.47887 -9.1379 53.0818 GPRESSAVG: 1959000 -28.6987 18.6486 6.39653 18.3819 -4.61504 -8.99921 6.58597 -9.02912 52.9447 TIMING: 1959000 CPU: 5100.28, 0.00258605/step Wall: 5100.28, 0.00258605/step, 5.77624 hours remaining, 206.925781 MB of memory in use. ENERGY: 1959000 624.9722 1806.3011 1715.8736 101.7100 -213000.9897 18589.9944 0.0000 0.0000 34408.0641 -155754.0742 298.4046 -190162.1384 -155664.5984 299.1907 56.2527 90.3475 562615.5919 6.5578 6.5436 PRESSURE: 1960000 147.221 -89.0242 -42.965 -89.0238 105.011 24.8765 -42.9653 24.8761 -38.3383 GPRESSURE: 1960000 159.21 -79.5663 40.1711 -97.8324 168.32 22.0983 -39.1272 33.6349 -26.7279 PRESSAVG: 1960000 -24.3652 -11.5129 8.00956 -11.5128 6.28355 -20.4633 8.00958 -20.4633 15.5591 GPRESSAVG: 1960000 -24.3942 -12.188 8.47707 -11.0389 6.21623 -20.7197 7.85745 -20.5232 15.7015 TIMING: 1960000 CPU: 5102.86, 0.00258181/step Wall: 5102.86, 0.00258181/step, 5.76604 hours remaining, 206.925781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1960000 567.9466 1812.0440 1707.6907 92.0006 -212708.9266 18441.9278 0.0000 0.0000 34579.0473 -155508.2695 299.8874 -190087.3168 -155411.7651 298.8718 71.2978 100.2675 563145.9768 -0.8408 -0.8255 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1960000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1960000 WRITING COORDINATES TO RESTART FILE AT STEP 1960000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1960000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 5106.83 LDB: ============== END OF LOAD BALANCING =============== 5106.83 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5106.83 LDB: ============= START OF LOAD BALANCING ============== 5107.09 LDB: Largest compute 5840 load 0.022464 is 18.8% of average load 0.119716 LDB: Average compute 0.001331 is 1.1% of average load 0.119716 LDB: TIME 5107.09 LOAD: AVG 0.119716 MAX 0.170087 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.883 MB LDB: TIME 5107.09 LOAD: AVG 0.119716 MAX 0.170087 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.949 MB LDB: TIME 5107.09 LOAD: AVG 0.119716 MAX 0.170087 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.949 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5107.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5107.1 PRESSURE: 1961000 -145.411 143.686 -110.453 143.686 -247.828 23.7071 -110.452 23.7066 -328.722 GPRESSURE: 1961000 -140.155 71.4846 -120.088 53.8616 -182.995 -10.0345 -72.2583 114.378 -295.219 PRESSAVG: 1961000 20.1357 54.5441 -8.05426 54.544 12.8394 -22.768 -8.05425 -22.768 -27.8571 GPRESSAVG: 1961000 19.8591 54.7088 -8.00172 54.1418 12.9434 -22.9414 -7.72314 -22.8589 -27.8295 TIMING: 1961000 CPU: 5105.49, 0.00263333/step Wall: 5105.49, 0.00263333/step, 5.88037 hours remaining, 207.699219 MB of memory in use. ENERGY: 1961000 625.7183 1821.6392 1730.9481 90.7516 -212349.9147 18184.2147 0.0000 0.0000 34537.2427 -155359.4001 299.5249 -189896.6428 -155268.9948 299.2131 -240.6537 -206.1228 563797.7745 1.7060 1.6577 PRESSURE: 1962000 -23.1291 -74.5951 -45.5573 -74.5958 211.729 86.8007 -45.5587 86.8007 118.261 GPRESSURE: 1962000 10.7077 -142.919 -34.002 -61.5228 268.925 31.6905 -51.8926 62.4441 128.021 PRESSAVG: 1962000 -1.66851 20.0903 -12.8703 20.0902 20.8414 -4.09125 -12.8703 -4.09119 -14.2814 GPRESSAVG: 1962000 -1.57735 19.7592 -13.0207 20.0232 20.4245 -4.24277 -12.6592 -3.51971 -14.2665 TIMING: 1962000 CPU: 5108.06, 0.00257266/step Wall: 5108.06, 0.00257266/step, 5.74418 hours remaining, 207.984375 MB of memory in use. ENERGY: 1962000 591.9650 1778.2623 1703.7794 98.0990 -212054.6545 18277.5519 0.0000 0.0000 34348.9776 -155256.0192 297.8921 -189604.9968 -155167.3661 299.9964 102.2871 135.8843 562113.4973 1.6305 1.5269 PRESSURE: 1963000 -305.081 4.38478 130.651 4.38537 -91.8666 -28.5019 130.652 -28.5014 -10.1788 GPRESSURE: 1963000 -273.044 1.02528 111.734 6.95947 -73.7643 -60.6764 81.5659 -16.9795 51.6864 PRESSAVG: 1963000 -9.86144 -7.60288 -27.9491 -7.60287 35.7428 32.4995 -27.9491 32.4996 -15.5827 GPRESSAVG: 1963000 -10.0466 -7.4671 -28.165 -7.69203 35.929 32.7057 -27.9349 32.2538 -15.4752 TIMING: 1963000 CPU: 5110.63, 0.00256998/step Wall: 5110.63, 0.00256998/step, 5.73748 hours remaining, 207.984375 MB of memory in use. ENERGY: 1963000 629.5384 1793.7083 1711.1054 119.4030 -212466.7549 18143.2459 0.0000 0.0000 34236.8376 -155832.9164 296.9196 -190069.7539 -155736.2239 298.8203 -135.7087 -98.3738 562558.6969 3.4329 3.4691 PRESSURE: 1964000 -125.395 -229.16 5.48432 -229.161 130.765 -9.14075 5.48446 -9.14024 62.5205 GPRESSURE: 1964000 -28.4367 -224.985 -28.3795 -228.293 174.739 35.3496 80.4057 20.9832 13.3894 PRESSAVG: 1964000 23.9005 -6.15281 3.33031 -6.15282 -41.979 -44.2619 3.33031 -44.2619 -10.6211 GPRESSAVG: 1964000 23.7851 -6.48753 3.04293 -6.47726 -41.6329 -43.8121 3.77057 -44.0012 -10.8884 TIMING: 1964000 CPU: 5113.21, 0.00257725/step Wall: 5113.21, 0.00257725/step, 5.753 hours remaining, 207.984375 MB of memory in use. ENERGY: 1964000 632.5001 1804.5569 1717.3178 106.4652 -212730.6356 18269.3100 0.0000 0.0000 34620.0504 -155580.4351 300.2430 -190200.4855 -155493.2687 298.2603 22.6300 53.2305 559908.4579 -9.5665 -9.5787 LDB: ============= START OF LOAD BALANCING ============== 5117.14 LDB: ============== END OF LOAD BALANCING =============== 5117.14 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5117.14 LDB: ============= START OF LOAD BALANCING ============== 5117.4 LDB: Largest compute 5840 load 0.023179 is 19.4% of average load 0.119670 LDB: Average compute 0.001332 is 1.1% of average load 0.119670 LDB: TIME 5117.4 LOAD: AVG 0.11967 MAX 0.167723 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.672 MB LDB: TIME 5117.4 LOAD: AVG 0.11967 MAX 0.167723 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.801 MB LDB: TIME 5117.4 LOAD: AVG 0.11967 MAX 0.167723 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.801 MB LDB: ============== END OF LOAD BALANCING =============== 5117.41 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5117.41 PRESSURE: 1965000 -27.3272 27.7741 11.5189 27.7744 -286.914 65.0079 11.5192 65.0093 -121.442 GPRESSURE: 1965000 43.4359 7.06116 98.6495 -26.1113 -263.072 102.454 -70.9719 41.6875 -117.472 PRESSAVG: 1965000 -26.2625 -16.2209 25.8141 -16.2209 39.7709 -22.7419 25.8141 -22.7419 -9.77762 GPRESSAVG: 1965000 -25.9786 -16.1513 26.3601 -16.1853 39.461 -22.3984 25.7583 -23.3624 -9.68524 TIMING: 1965000 CPU: 5115.8, 0.00259242/step Wall: 5115.8, 0.00259242/step, 5.78615 hours remaining, 208.691406 MB of memory in use. ENERGY: 1965000 602.9633 1847.6047 1695.1246 107.5813 -212421.7661 18264.2973 0.0000 0.0000 34230.5613 -155673.6336 296.8652 -189904.1950 -155579.5766 299.0115 -145.2276 -112.3693 562974.0855 1.2436 1.2657 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1965000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1965000 WRITING COORDINATES TO RESTART FILE AT STEP 1965000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1965000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1966000 -47.3278 92.267 45.8844 92.267 -31.2198 45.1735 45.885 45.1721 -105.9 GPRESSURE: 1966000 -45.8555 75.862 53.7962 90.889 50.3515 14.419 4.28328 48.7653 -86.343 PRESSAVG: 1966000 -19.5596 26.1906 -5.85157 26.1906 19.4312 -28.401 -5.85158 -28.401 -3.70724 GPRESSAVG: 1966000 -19.5286 26.3583 -6.11287 25.7683 19.2242 -28.8467 -5.98794 -27.8561 -3.72396 TIMING: 1966000 CPU: 5119.64, 0.00383778/step Wall: 5119.64, 0.00383778/step, 8.56464 hours remaining, 208.781250 MB of memory in use. ENERGY: 1966000 601.2811 1786.0855 1744.7104 104.1748 -212585.6580 18392.3597 0.0000 0.0000 34516.6328 -155440.4137 299.3461 -189957.0464 -155348.4381 298.7468 -61.4825 -27.2823 564863.7357 -1.2785 -1.3428 PRESSURE: 1967000 96.9882 68.1842 -228.493 68.1848 -46.5198 -52.2757 -228.493 -52.277 -208.732 GPRESSURE: 1967000 139.201 35.0412 -260.099 74.4062 -34.4628 41.2976 -109.205 -33.4815 -171.731 PRESSAVG: 1967000 -7.25742 18.0436 -6.28182 18.0436 -11.164 -17.6457 -6.28181 -17.6457 14.7693 GPRESSAVG: 1967000 -7.46196 18.071 -5.85501 18.2142 -10.9757 -17.6672 -6.42822 -17.7904 14.7651 TIMING: 1967000 CPU: 5122.22, 0.00257637/step Wall: 5122.22, 0.00257637/step, 5.74888 hours remaining, 208.781250 MB of memory in use. ENERGY: 1967000 590.1907 1799.6073 1749.5174 106.7018 -212332.3080 18247.9598 0.0000 0.0000 34355.5889 -155482.7421 297.9495 -189838.3310 -155391.3647 299.3968 -52.7545 -22.3308 563584.3648 -1.2174 -1.2242 PRESSURE: 1968000 -363.753 -192.023 -64.5999 -192.022 -266.015 23.9864 -64.5979 23.985 -122.091 GPRESSURE: 1968000 -319.05 -171.371 17.6305 -238.285 -176.553 6.36676 -160.086 59.762 -154.995 PRESSAVG: 1968000 11.4925 12.1013 0.238451 12.1012 -26.03 -2.92991 0.238451 -2.92996 17.0948 GPRESSAVG: 1968000 11.4467 12.5007 0.503647 12.1846 -26.4138 -2.93289 -0.00162327 -3.10837 17.3387 TIMING: 1968000 CPU: 5124.79, 0.00257129/step Wall: 5124.79, 0.00257129/step, 5.73682 hours remaining, 208.781250 MB of memory in use. ENERGY: 1968000 613.5765 1855.6834 1718.7845 96.3432 -212120.9557 17907.3851 0.0000 0.0000 34639.6290 -155289.5541 300.4128 -189929.1830 -155197.0530 299.8039 -250.6197 -216.8661 560776.0684 0.8524 0.7905 LDB: ============= START OF LOAD BALANCING ============== 5128.72 LDB: ============== END OF LOAD BALANCING =============== 5128.72 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5128.72 LDB: ============= START OF LOAD BALANCING ============== 5128.98 LDB: Largest compute 5830 load 0.023447 is 19.6% of average load 0.119688 LDB: Average compute 0.001329 is 1.1% of average load 0.119688 LDB: TIME 5128.98 LOAD: AVG 0.119688 MAX 0.168127 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.25 MB LDB: TIME 5128.98 LOAD: AVG 0.119688 MAX 0.168127 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.453 MB LDB: TIME 5128.98 LOAD: AVG 0.119688 MAX 0.168127 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.453 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5128.98 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5128.99 PRESSURE: 1969000 -82.8954 17.0413 64.0553 17.0412 137.937 -69.8799 64.0556 -69.8784 32.1461 GPRESSURE: 1969000 -34.5084 -118.915 42.5845 105.227 171.552 -111.812 133.576 -89.7367 48.8564 PRESSAVG: 1969000 25.2966 1.97469 39.8127 1.97471 -42.459 8.56808 39.8127 8.56808 33.3879 GPRESSAVG: 1969000 25.0994 1.42508 39.0744 2.27822 -42.0749 8.98765 40.6559 8.3395 33.4522 TIMING: 1969000 CPU: 5127.38, 0.00258913/step Wall: 5127.38, 0.00258913/step, 5.77593 hours remaining, 207.527344 MB of memory in use. ENERGY: 1969000 600.2663 1825.3505 1706.2907 103.7757 -212474.4651 18279.5712 0.0000 0.0000 34608.5127 -155350.6980 300.1430 -189959.2107 -155256.0781 299.4541 29.0625 61.9665 561789.4542 5.4085 5.4922 PRESSURE: 1970000 -210.461 71.3279 -81.848 71.3284 -316.932 140.679 -81.8479 140.679 -365.554 GPRESSURE: 1970000 -161.968 74.1265 -118.741 66.1593 -261.574 138.325 -103.383 150.575 -368.346 PRESSAVG: 1970000 3.07435 -27.6253 -13.1621 -27.6253 -28.6621 16.6887 -13.1621 16.6887 46.3931 GPRESSAVG: 1970000 3.1345 -27.1894 -12.6921 -27.6725 -28.8375 16.4409 -13.5314 17.0954 46.6122 TIMING: 1970000 CPU: 5129.96, 0.00258148/step Wall: 5129.96, 0.00258148/step, 5.75812 hours remaining, 207.671875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1970000 631.0608 1817.0161 1712.3422 99.7307 -211971.9081 17891.5187 0.0000 0.0000 34309.3826 -155510.8570 297.5488 -189820.2396 -155420.1457 299.3249 -297.6489 -263.9627 563700.4253 6.9351 6.9698 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1970000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1970000 WRITING COORDINATES TO RESTART FILE AT STEP 1970000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1970000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1971000 -34.7383 -103.538 -114.257 -103.538 -12.0025 1.27859 -114.257 1.27794 -107.169 GPRESSURE: 1971000 -23.9969 -47.3151 -66.2985 -175.746 3.74345 13.4524 -91.4859 70.8552 -39.1828 PRESSAVG: 1971000 -28.1401 6.90059 -11.3263 6.9006 -3.11368 6.36082 -11.3263 6.36083 16.0805 GPRESSAVG: 1971000 -27.9219 7.00485 -11.5858 6.71203 -3.23753 6.35876 -10.693 6.44626 15.9584 TIMING: 1971000 CPU: 5132.56, 0.0025962/step Wall: 5132.56, 0.0025962/step, 5.79024 hours remaining, 207.742188 MB of memory in use. ENERGY: 1971000 585.5477 1775.0692 1713.3002 102.0659 -212089.3307 18067.3463 0.0000 0.0000 34333.7746 -155512.2268 297.7603 -189846.0014 -155418.5369 298.5313 -51.3033 -19.8121 562239.2805 -5.0577 -5.0670 PRESSURE: 1972000 25.9596 127.185 128.936 127.184 -150.102 15.7825 128.934 15.7816 -31.8499 GPRESSURE: 1972000 54.145 45.6098 84.9472 91.8782 -126.386 -43.579 136.533 14.4014 14.6087 PRESSAVG: 1972000 -26.1498 5.41532 20.8878 5.41537 -21.4347 -12.2711 20.8878 -12.2712 55.9838 GPRESSAVG: 1972000 -26.1178 5.04386 20.8889 5.67827 -21.4384 -12.4877 20.3633 -11.9875 55.9912 TIMING: 1972000 CPU: 5135.13, 0.00257469/step Wall: 5135.13, 0.00257469/step, 5.74156 hours remaining, 207.742188 MB of memory in use. ENERGY: 1972000 591.8314 1784.7450 1703.7916 105.3818 -212159.9069 18090.2807 0.0000 0.0000 34109.9959 -155773.8806 295.8196 -189883.8765 -155687.3202 298.3692 -51.9974 -19.2109 563955.6086 2.7998 2.8117 LDB: ============= START OF LOAD BALANCING ============== 5139.06 LDB: ============== END OF LOAD BALANCING =============== 5139.06 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5139.06 LDB: ============= START OF LOAD BALANCING ============== 5139.32 LDB: Largest compute 5841 load 0.023676 is 19.8% of average load 0.119683 LDB: Average compute 0.001332 is 1.1% of average load 0.119683 LDB: TIME 5139.32 LOAD: AVG 0.119683 MAX 0.164032 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.125 MB LDB: TIME 5139.32 LOAD: AVG 0.119683 MAX 0.164032 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.328 MB LDB: TIME 5139.32 LOAD: AVG 0.119683 MAX 0.164032 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.328 MB LDB: ============== END OF LOAD BALANCING =============== 5139.32 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5139.33 PRESSURE: 1973000 216.876 -23.3553 4.09903 -23.3558 280.874 -177.852 4.09969 -177.85 212.344 GPRESSURE: 1973000 294.275 -48.2665 57.7372 -47.1299 272.33 -149.473 -36.814 -182.864 235.446 PRESSAVG: 1973000 15.7539 -0.488448 -1.7116 -0.488464 25.3554 -9.40456 -1.71158 -9.4046 -39.1358 GPRESSAVG: 1973000 15.6963 -0.338849 -1.73252 -0.61539 25.2037 -9.33642 -1.58562 -9.78591 -39.0204 TIMING: 1973000 CPU: 5137.72, 0.00258834/step Wall: 5137.72, 0.00258834/step, 5.77128 hours remaining, 206.796875 MB of memory in use. ENERGY: 1973000 561.2307 1793.7859 1699.8717 113.8644 -213038.9286 18561.4259 0.0000 0.0000 34650.7493 -155658.0008 300.5093 -190308.7501 -155564.8924 297.9786 236.6981 267.3502 558975.7570 0.6578 0.6265 PRESSURE: 1974000 -45.4032 64.0588 -17.0406 64.0581 -99.9377 -129.399 -17.0392 -129.395 134.013 GPRESSURE: 1974000 -2.03183 11.0229 -97.4548 1.29649 -12.8892 -79.83 84.964 -120.576 107.953 PRESSAVG: 1974000 -26.6471 -28.8863 -2.70416 -28.8863 -0.359652 7.83461 -2.70417 7.83466 27.8043 GPRESSAVG: 1974000 -26.8128 -29.0411 -2.86443 -28.6642 -0.104445 8.10151 -2.47466 7.83944 27.6985 TIMING: 1974000 CPU: 5140.31, 0.00258584/step Wall: 5140.31, 0.00258584/step, 5.76498 hours remaining, 207.000000 MB of memory in use. ENERGY: 1974000 575.0126 1794.0503 1722.5050 102.6904 -212776.7323 18226.9882 0.0000 0.0000 34559.7098 -155795.7760 299.7197 -190355.4858 -155699.7603 298.7374 -3.7761 31.0106 559584.7686 0.2658 0.2604 PRESSURE: 1975000 -326.916 28.4049 -91.3475 28.4045 38.553 112.697 -91.3478 112.697 -169.412 GPRESSURE: 1975000 -274.476 88.1542 -178.6 21.4336 34.8915 63.4497 -1.36796 141.783 -127.378 PRESSAVG: 1975000 -22.1591 -8.37376 33.5718 -8.3738 20.6656 -9.71834 33.5717 -9.71833 -18.1618 GPRESSAVG: 1975000 -21.847 -8.49047 33.5292 -8.17814 20.5597 -9.87017 33.7497 -10.1183 -18.3535 TIMING: 1975000 CPU: 5142.89, 0.0025846/step Wall: 5142.89, 0.0025846/step, 5.7615 hours remaining, 207.000000 MB of memory in use. ENERGY: 1975000 634.5103 1811.0602 1724.2609 91.9237 -212571.6007 18197.8407 0.0000 0.0000 34431.8760 -155680.1290 298.6111 -190112.0050 -155592.3255 298.2599 -152.5919 -122.3206 561557.0749 -6.5518 -6.5469 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1975000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1975000 WRITING COORDINATES TO RESTART FILE AT STEP 1975000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1975000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1976000 126.194 85.3715 -51.0585 85.3712 -6.19976 -39.4384 -51.0585 -39.4393 -123.26 GPRESSURE: 1976000 107.69 146.75 -62.3207 99.2095 96.7062 14.5761 -28.7423 -25.4091 -106.877 PRESSAVG: 1976000 17.4632 19.1749 9.60439 19.1749 -31.5492 -7.98127 9.60436 -7.98126 3.19751 GPRESSAVG: 1976000 17.3314 19.2944 9.77601 18.6758 -31.3282 -8.04201 9.00621 -7.46722 3.28471 TIMING: 1976000 CPU: 5145.54, 0.00264538/step Wall: 5145.54, 0.00264538/step, 5.89626 hours remaining, 207.000000 MB of memory in use. ENERGY: 1976000 625.5169 1788.8509 1684.4249 102.0811 -211892.8931 18114.9653 0.0000 0.0000 34181.6946 -155395.3594 296.4414 -189577.0540 -155296.7102 299.1174 -1.0883 32.5065 562025.4843 -3.6295 -3.5707 LDB: ============= START OF LOAD BALANCING ============== 5149.46 LDB: ============== END OF LOAD BALANCING =============== 5149.46 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5149.47 LDB: ============= START OF LOAD BALANCING ============== 5149.73 LDB: Largest compute 5830 load 0.022757 is 19.0% of average load 0.119680 LDB: Average compute 0.001331 is 1.1% of average load 0.119680 LDB: TIME 5149.73 LOAD: AVG 0.11968 MAX 0.166622 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.758 MB LDB: TIME 5149.73 LOAD: AVG 0.11968 MAX 0.166622 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.84 MB LDB: TIME 5149.73 LOAD: AVG 0.11968 MAX 0.166622 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.84 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5149.73 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5149.74 PRESSURE: 1977000 -85.4912 -147.557 16.5082 -147.557 23.0118 154.004 16.5081 154.005 -39.2558 GPRESSURE: 1977000 -74.3918 -76.2585 -119.305 -139.108 71.5619 205.261 40.2684 141.795 5.09965 PRESSAVG: 1977000 24.5367 3.03847 56.8222 3.03846 -2.24528 26.6039 56.8222 26.6039 -16.6202 GPRESSAVG: 1977000 24.2961 3.62832 56.6791 2.93167 -2.15036 26.8102 57.0388 26.364 -16.6175 TIMING: 1977000 CPU: 5148.13, 0.00259817/step Wall: 5148.13, 0.00259817/step, 5.7903 hours remaining, 208.027344 MB of memory in use. ENERGY: 1977000 585.7640 1730.9252 1730.0082 88.2373 -212096.9492 18168.3812 0.0000 0.0000 34689.9042 -155103.7290 300.8488 -189793.6332 -155003.9389 299.9378 -33.9118 0.7566 561801.4443 1.8904 1.8427 PRESSURE: 1978000 -122.388 23.9573 -51.5682 23.9568 -12.0995 -2.29149 -51.566 -2.29067 -29.0909 GPRESSURE: 1978000 -94.8171 61.0048 -46.5432 49.5276 34.4957 119.041 -83.3111 -5.23111 -15.9969 PRESSAVG: 1978000 7.16184 10.3697 -20.7731 10.3697 -17.4019 12.9934 -20.7731 12.9934 17.3891 GPRESSAVG: 1978000 7.71943 9.61957 -20.5082 10.6216 -17.7117 12.4043 -21.0009 13.1869 17.0633 TIMING: 1978000 CPU: 5150.72, 0.00258427/step Wall: 5150.72, 0.00258427/step, 5.75862 hours remaining, 208.230469 MB of memory in use. ENERGY: 1978000 601.9224 1822.8132 1711.7247 101.5890 -212064.4951 17983.8395 0.0000 0.0000 34411.5524 -155431.0539 298.4348 -189842.6062 -155342.8346 299.6279 -54.5261 -25.4394 560556.8946 2.3830 2.3570 PRESSURE: 1979000 -85.5693 106.672 57.4442 106.673 -156.936 17.4096 57.4447 17.4081 -98.6826 GPRESSURE: 1979000 -41.0284 117.933 -8.35153 58.9598 -90.3111 -8.93505 44.9063 -4.75872 -107.076 PRESSAVG: 1979000 -1.15814 19.4879 -0.518842 19.4879 -32.2473 -10.213 -0.518824 -10.213 20.2503 GPRESSAVG: 1979000 -1.50571 19.9504 -0.230789 19.344 -32.2392 -10.437 -1.14375 -9.87285 20.697 TIMING: 1979000 CPU: 5153.3, 0.00257792/step Wall: 5153.3, 0.00257792/step, 5.74374 hours remaining, 208.230469 MB of memory in use. ENERGY: 1979000 606.6841 1794.6213 1713.7412 105.0998 -212207.8201 18122.8278 0.0000 0.0000 34522.4336 -155342.4122 299.3964 -189864.8458 -155254.6239 298.8162 -113.7292 -79.4718 561888.4338 -4.3851 -4.3493 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1980000 WRITING COORDINATES TO RESTART FILE AT STEP 1980000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1980000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1980000 10.0556 44.5154 13.4345 44.5155 -323.115 -30.5541 13.4344 -30.5538 117.902 GPRESSURE: 1980000 53.0837 25.7375 -0.467347 83.2308 -260.268 -87.3131 44.0012 -3.93545 101.952 PRESSAVG: 1980000 48.4937 -15.643 16.0446 -15.643 -11.8703 -42.9613 16.0446 -42.9613 -19.7145 GPRESSAVG: 1980000 48.5813 -16.0047 15.7954 -15.3237 -11.527 -42.0209 16.5069 -43.704 -20.2654 TIMING: 1980000 CPU: 5155.92, 0.00262062/step Wall: 5155.92, 0.00262062/step, 5.83815 hours remaining, 208.230469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1980000 600.6819 1777.3098 1678.0279 107.0187 -212553.1574 18306.7739 0.0000 0.0000 34508.3664 -155574.9788 299.2744 -190083.3453 -155482.5285 298.2443 -65.0523 -35.0771 561262.2931 5.6363 5.5963 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1980000 LDB: ============= START OF LOAD BALANCING ============== 5159.85 LDB: ============== END OF LOAD BALANCING =============== 5159.85 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5159.85 LDB: ============= START OF LOAD BALANCING ============== 5160.11 LDB: Largest compute 5841 load 0.023510 is 19.6% of average load 0.119687 LDB: Average compute 0.001333 is 1.1% of average load 0.119687 LDB: TIME 5160.11 LOAD: AVG 0.119687 MAX 0.165968 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.211 MB LDB: TIME 5160.11 LOAD: AVG 0.119687 MAX 0.165968 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.273 MB LDB: TIME 5160.11 LOAD: AVG 0.119687 MAX 0.165968 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.273 MB LDB: ============== END OF LOAD BALANCING =============== 5160.11 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5160.12 PRESSURE: 1981000 -63.982 39.5391 87.6896 39.5385 -75.7911 -0.768039 87.69 -0.767324 60.4842 GPRESSURE: 1981000 -36.7808 56.4658 112.397 37.5401 -28.5133 5.14647 80.4171 17.2567 68.5306 PRESSAVG: 1981000 19.9904 -7.30956 -28.0781 -7.30957 15.5899 -2.65297 -28.0781 -2.653 -23.0728 GPRESSAVG: 1981000 20.1557 -7.20386 -28.5493 -7.2606 15.3169 -2.8333 -27.7063 -2.34936 -23.112 TIMING: 1981000 CPU: 5158.51, 0.00259364/step Wall: 5158.51, 0.00259364/step, 5.77733 hours remaining, 207.632812 MB of memory in use. ENERGY: 1981000 602.6039 1768.2352 1708.8033 108.7475 -212201.7955 18081.4008 0.0000 0.0000 34748.3994 -155183.6054 301.3561 -189932.0048 -155094.5601 299.4965 -26.4297 1.0788 559906.4828 4.1692 4.1202 PRESSURE: 1982000 42.3779 31.4749 28.1322 31.4752 -123.946 71.3633 28.1326 71.3648 67.4426 GPRESSURE: 1982000 77.091 -16.2959 38.6225 81.1444 -84.0136 61.3459 60.7444 53.1367 103.488 PRESSAVG: 1982000 -31.2301 -13.4256 11.4077 -13.4256 15.2607 4.44323 11.4077 4.44325 27.1034 GPRESSAVG: 1982000 -31.3959 -13.8153 12.0125 -13.3083 15.2456 4.5947 10.8884 3.90357 27.1736 TIMING: 1982000 CPU: 5161.08, 0.00257378/step Wall: 5161.08, 0.00257378/step, 5.73238 hours remaining, 207.972656 MB of memory in use. ENERGY: 1982000 611.4315 1783.4431 1709.5481 101.7031 -212129.1074 18194.0472 0.0000 0.0000 34593.3177 -155135.6167 300.0112 -189728.9345 -155039.7785 299.2195 -4.7084 32.1886 561213.2558 3.7113 3.6744 PRESSURE: 1983000 -36.9377 39.9406 236.225 39.9413 -180.422 80.8612 236.225 80.8608 -27.0279 GPRESSURE: 1983000 -41.9234 27.3763 207.714 20.443 -117.001 11.2787 222.39 132.147 16.5256 PRESSAVG: 1983000 -9.63538 -8.34886 -14.6298 -8.34889 12.0715 15.0946 -14.6299 15.0946 -3.5894 GPRESSAVG: 1983000 -9.8988 -7.97927 -15.1345 -8.79466 12.0676 14.9865 -14.5498 15.63 -3.36432 TIMING: 1983000 CPU: 5163.67, 0.00258301/step Wall: 5163.67, 0.00258301/step, 5.75222 hours remaining, 207.972656 MB of memory in use. ENERGY: 1983000 616.4243 1799.2755 1716.2398 111.2144 -212487.4369 18409.9765 0.0000 0.0000 34518.5130 -155315.7934 299.3624 -189834.3064 -155218.6374 299.5000 -81.4624 -47.4662 562876.8100 -0.3844 -0.3985 PRESSURE: 1984000 -3.7957 89.8344 -87.6681 89.835 134.784 -97.2503 -87.6683 -97.2512 147.998 GPRESSURE: 1984000 67.7637 191.643 -65.4665 31.9314 181.13 -193.009 -186.358 -96.8359 121.846 PRESSAVG: 1984000 13.6417 14.8738 -3.14279 14.8738 6.44671 -8.11797 -3.14279 -8.11801 -6.68833 GPRESSAVG: 1984000 14.0409 14.6447 -2.63859 15.0456 6.06191 -8.28675 -3.08111 -8.27039 -6.72073 TIMING: 1984000 CPU: 5166.24, 0.00257709/step Wall: 5166.24, 0.00257709/step, 5.73832 hours remaining, 207.972656 MB of memory in use. ENERGY: 1984000 598.4190 1873.7579 1696.3148 101.1104 -212470.2212 18383.7133 0.0000 0.0000 34601.5190 -155215.3867 300.0823 -189816.9057 -155120.9768 299.8131 92.9956 123.5799 560887.3917 4.4667 4.4607 LDB: ============= START OF LOAD BALANCING ============== 5170.17 LDB: ============== END OF LOAD BALANCING =============== 5170.17 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5170.17 LDB: ============= START OF LOAD BALANCING ============== 5170.43 LDB: Largest compute 5830 load 0.022424 is 18.7% of average load 0.119654 LDB: Average compute 0.001334 is 1.1% of average load 0.119654 LDB: TIME 5170.44 LOAD: AVG 0.119654 MAX 0.167425 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.441 MB LDB: TIME 5170.44 LOAD: AVG 0.119654 MAX 0.167425 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.441 MB LDB: TIME 5170.44 LOAD: AVG 0.119654 MAX 0.167425 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.441 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5170.44 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5170.44 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1985000 WRITING COORDINATES TO RESTART FILE AT STEP 1985000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1985000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1985000 291.004 -58.2532 89.266 -58.2541 114.557 -45.6932 89.2654 -45.6934 42.715 GPRESSURE: 1985000 305.97 -51.8829 103.047 4.72249 168.537 -32.4085 136.427 0.689381 86.7972 PRESSAVG: 1985000 -19.9388 -17.3249 7.24781 -17.3249 18.4628 -1.87542 7.2478 -1.87544 -3.04721 GPRESSAVG: 1985000 -20.302 -17.1034 7.0271 -17.4645 18.6914 -2.04664 7.31305 -1.71412 -3.02633 TIMING: 1985000 CPU: 5168.86, 0.002615/step Wall: 5168.86, 0.002615/step, 5.82202 hours remaining, 207.515625 MB of memory in use. ENERGY: 1985000 631.1931 1779.0090 1698.4614 103.4124 -212443.9066 18396.1964 0.0000 0.0000 34626.1435 -155209.4909 300.2959 -189835.6343 -155123.6363 298.9183 149.4253 187.1015 559433.8873 -1.5077 -1.5456 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1985000 PRESSURE: 1986000 -70.9772 47.5986 -42.7132 47.5972 -140.212 79.707 -42.7137 79.7068 -87.1925 GPRESSURE: 1986000 -89.8775 126.978 -54.4568 38.9949 -93.7293 117.125 -43.9318 9.38422 -6.72256 PRESSAVG: 1986000 -30.1955 -0.380043 6.49607 -0.380049 -0.741845 0.454514 6.49609 0.454532 42.6683 GPRESSAVG: 1986000 -30.0473 -0.719125 6.34073 -0.228959 -0.81258 0.661891 6.25003 0.120423 42.9516 TIMING: 1986000 CPU: 5171.44, 0.00258395/step Wall: 5171.44, 0.00258395/step, 5.75216 hours remaining, 207.515625 MB of memory in use. ENERGY: 1986000 571.0309 1781.5171 1715.6281 105.3674 -212105.0252 17988.6666 0.0000 0.0000 34458.0788 -155484.7364 298.8383 -189942.8151 -155392.1177 298.9835 -99.4607 -63.4431 561998.7660 3.9103 4.0306 PRESSURE: 1987000 -38.5833 -167.863 -94.8567 -167.863 -5.28656 123.937 -94.8562 123.936 -178.218 GPRESSURE: 1987000 33.6252 -63.0361 -158.189 -168.37 22.3728 114.03 -75.5506 135.673 -171.726 PRESSAVG: 1987000 6.06891 7.54975 -0.904 7.54968 10.5541 10.3483 -0.904021 10.3483 -19.8802 GPRESSAVG: 1987000 6.21279 7.49486 -0.913879 7.5396 10.7772 10.3554 -0.40122 10.475 -19.888 TIMING: 1987000 CPU: 5174.02, 0.0025797/step Wall: 5174.02, 0.0025797/step, 5.74198 hours remaining, 207.585938 MB of memory in use. ENERGY: 1987000 597.3101 1748.0687 1712.7151 91.5352 -212182.4646 18008.7903 0.0000 0.0000 34307.0384 -155717.0069 297.5284 -190024.0453 -155626.1011 298.8970 -74.0294 -38.5759 562465.0076 -1.0857 -0.9660 PRESSURE: 1988000 -276.266 116.581 75.5778 116.58 138.766 -147.33 75.578 -147.33 -137.275 GPRESSURE: 1988000 -180.266 130.792 39.574 33.2512 68.5373 -129.768 92.9588 -174.316 -66.6593 PRESSAVG: 1988000 21.8777 -26.8784 14.0845 -26.8784 2.51538 -26.535 14.0845 -26.535 -37.6223 GPRESSAVG: 1988000 21.7805 -27.1111 14.126 -27.3045 2.54433 -26.7527 14.3181 -26.6108 -37.5473 TIMING: 1988000 CPU: 5176.61, 0.00258531/step Wall: 5176.61, 0.00258531/step, 5.75375 hours remaining, 207.585938 MB of memory in use. ENERGY: 1988000 574.7679 1855.3703 1723.7872 101.9373 -212752.0991 18450.4869 0.0000 0.0000 34565.0308 -155480.7188 299.7659 -190045.7496 -155390.3381 298.3063 -91.5914 -59.4627 563296.1181 -4.4098 -4.4075 LDB: ============= START OF LOAD BALANCING ============== 5180.54 LDB: ============== END OF LOAD BALANCING =============== 5180.54 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5180.54 LDB: ============= START OF LOAD BALANCING ============== 5180.8 LDB: Largest compute 5830 load 0.022499 is 18.8% of average load 0.119578 LDB: Average compute 0.001336 is 1.1% of average load 0.119578 LDB: TIME 5180.8 LOAD: AVG 0.119578 MAX 0.162361 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.891 MB LDB: TIME 5180.8 LOAD: AVG 0.119578 MAX 0.162361 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.898 MB LDB: TIME 5180.8 LOAD: AVG 0.119578 MAX 0.162361 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.898 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5180.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5180.81 PRESSURE: 1989000 -11.7911 -21.7219 -42.7506 -21.7214 -58.7221 -32.7153 -42.7515 -32.7144 28.3931 GPRESSURE: 1989000 51.1954 10.0276 -84.0939 -95.4375 -29.0708 -53.4723 18.6491 -61.6747 39.6261 PRESSAVG: 1989000 8.35907 -21.1666 20.0795 -21.1666 -26.1273 -0.856189 20.0795 -0.856103 29.8166 GPRESSAVG: 1989000 8.2869 -20.9713 20.5884 -20.6335 -25.9282 -1.05181 19.6168 -0.273297 29.7115 TIMING: 1989000 CPU: 5179.2, 0.00258744/step Wall: 5179.2, 0.00258744/step, 5.75777 hours remaining, 207.886719 MB of memory in use. ENERGY: 1989000 648.9602 1765.2100 1725.6622 98.5250 -212465.0379 18361.6836 0.0000 0.0000 34431.9594 -155433.0376 298.6118 -189864.9970 -155340.7639 298.8692 -14.0400 20.5836 560284.1813 4.0161 4.0234 PRESSURE: 1990000 -233.032 5.73545 117.736 5.73472 3.79004 32.2335 117.737 32.233 83.6362 GPRESSURE: 1990000 -243.546 28.9077 111.968 -14.7218 20.3559 -7.97348 91.457 23.6522 172.797 PRESSAVG: 1990000 -13.9108 -7.94693 -2.1433 -7.94697 -5.75621 -17.0181 -2.14328 -17.0182 23.0452 GPRESSAVG: 1990000 -13.8485 -7.64557 -2.28044 -8.34955 -5.80687 -16.4996 -2.23318 -17.2997 23.2501 TIMING: 1990000 CPU: 5181.77, 0.00257543/step Wall: 5181.77, 0.00257543/step, 5.73032 hours remaining, 207.886719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1990000 605.9015 1832.2241 1714.8560 92.0101 -212161.1751 18185.4873 0.0000 0.0000 34435.8393 -155294.8569 298.6455 -189730.6961 -155200.4708 299.4256 -48.5351 -16.7977 562592.9335 1.1261 1.1982 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1990000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1990000 WRITING COORDINATES TO RESTART FILE AT STEP 1990000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1990000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1991000 90.3893 -91.8841 -50.2994 -91.8839 196.677 15.9463 -50.2986 15.9462 10.251 GPRESSURE: 1991000 98.6047 -13.5968 -7.69009 -45.5634 251.776 -53.3788 -36.6965 101.036 56.1092 PRESSAVG: 1991000 -3.14016 15.5414 9.55019 15.5415 8.73279 -19.7051 9.55023 -19.705 1.63585 GPRESSAVG: 1991000 -3.07053 15.5313 9.14228 15.8271 8.71741 -19.6501 9.96502 -19.8364 1.62549 TIMING: 1991000 CPU: 5184.46, 0.00269009/step Wall: 5184.46, 0.00269009/step, 5.98471 hours remaining, 207.886719 MB of memory in use. ENERGY: 1991000 614.4025 1755.5239 1717.5917 112.8718 -212623.9480 18558.7486 0.0000 0.0000 34398.3339 -155466.4756 298.3202 -189864.8094 -155373.0043 299.1111 99.1056 135.4966 560663.0681 2.4095 2.4241 PRESSURE: 1992000 -65.4758 64.2889 -192.937 64.289 -14.7233 -65.591 -192.938 -65.5895 -217.739 GPRESSURE: 1992000 17.4926 66.1873 -124.497 92.1655 -26.7139 -22.2787 -218.335 -63.798 -179.557 PRESSAVG: 1992000 33.8764 19.0832 -9.14277 19.0832 -4.45113 0.998412 -9.14276 0.998341 -23.6473 GPRESSAVG: 1992000 34.1952 18.9965 -8.93207 19.1626 -4.7035 0.533673 -9.50508 1.36393 -23.5995 TIMING: 1992000 CPU: 5187.03, 0.00257183/step Wall: 5187.03, 0.00257183/step, 5.7209 hours remaining, 207.957031 MB of memory in use. ENERGY: 1992000 605.0008 1774.0364 1730.9554 102.9443 -212194.8088 18098.7631 0.0000 0.0000 34398.9545 -155484.1544 298.3256 -189883.1089 -155387.0924 298.7978 -99.3126 -62.9261 560307.2041 1.9260 1.9641 LDB: ============= START OF LOAD BALANCING ============== 5190.96 LDB: ============== END OF LOAD BALANCING =============== 5190.97 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5190.97 LDB: ============= START OF LOAD BALANCING ============== 5191.23 LDB: Largest compute 5830 load 0.022984 is 19.2% of average load 0.119613 LDB: Average compute 0.001331 is 1.1% of average load 0.119613 LDB: TIME 5191.23 LOAD: AVG 0.119613 MAX 0.166829 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.441 MB LDB: TIME 5191.23 LOAD: AVG 0.119613 MAX 0.166829 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.645 MB LDB: TIME 5191.23 LOAD: AVG 0.119613 MAX 0.166829 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.645 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5191.23 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5191.24 PRESSURE: 1993000 -122.28 -21.9119 -133.87 -21.9124 -93.29 100.824 -133.869 100.824 -305.663 GPRESSURE: 1993000 -105.695 92.8126 -63.3572 5.21384 -20.817 194.645 -152.604 -0.386075 -288.811 PRESSAVG: 1993000 21.8302 34.6972 8.69137 34.6971 13.932 2.21749 8.69138 2.21752 -14.1617 GPRESSAVG: 1993000 21.6644 34.7174 8.75098 34.5653 13.8171 2.50274 8.7101 1.45213 -14.0153 TIMING: 1993000 CPU: 5189.64, 0.00260291/step Wall: 5189.64, 0.00260291/step, 5.78931 hours remaining, 205.503906 MB of memory in use. ENERGY: 1993000 579.4619 1801.6596 1708.5373 100.8301 -212141.4691 18082.5904 0.0000 0.0000 34330.6154 -155537.7744 297.7329 -189868.3898 -155451.3047 299.3536 -173.7444 -138.4412 562955.8116 7.2002 7.1554 PRESSURE: 1994000 -45.6 51.6641 146.724 51.6642 -8.80308 3.33011 146.723 3.33009 -73.4163 GPRESSURE: 1994000 -16.0755 124.3 244.813 13.9343 58.2408 -59.5471 70.4726 40.1686 -75.5711 PRESSAVG: 1994000 25.1297 13.0825 12.2583 13.0825 -22.5839 -7.22528 12.2582 -7.22529 16.1848 GPRESSAVG: 1994000 24.7851 13.3687 12.1083 13.0244 -22.1561 -7.64024 12.3634 -6.7155 16.0316 TIMING: 1994000 CPU: 5192.22, 0.00258235/step Wall: 5192.22, 0.00258235/step, 5.74285 hours remaining, 205.570312 MB of memory in use. ENERGY: 1994000 600.3202 1840.2048 1709.6233 106.5854 -212460.5435 18172.8869 0.0000 0.0000 34287.9143 -155743.0086 297.3626 -190030.9229 -155652.7175 298.7521 -42.6065 -11.1352 561857.0018 6.2435 6.2202 PRESSURE: 1995000 -21.9249 73.8002 18.7183 73.7988 -148.741 -59.2691 18.7192 -59.2669 -199.329 GPRESSURE: 1995000 -35.9354 78.2677 22.947 98.783 -102.159 -58.04 52.647 -89.2661 -126.128 PRESSAVG: 1995000 -7.09059 -8.2264 -23.4608 -8.22642 2.38126 -0.579357 -23.4608 -0.579289 25.6367 GPRESSAVG: 1995000 -6.78071 -8.34714 -23.3917 -8.52179 2.35525 0.0721023 -23.7306 -1.04865 25.4883 TIMING: 1995000 CPU: 5194.79, 0.00257597/step Wall: 5194.79, 0.00257597/step, 5.72795 hours remaining, 205.589844 MB of memory in use. ENERGY: 1995000 647.9171 1761.3903 1704.1069 77.9017 -212301.6747 18080.9807 0.0000 0.0000 34234.2633 -155795.1146 296.8973 -190029.3779 -155702.8827 298.2766 -123.3317 -88.0742 559738.6982 6.9758 7.0209 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1995000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 1995000 WRITING COORDINATES TO RESTART FILE AT STEP 1995000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1995000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1996000 6.40687 84.6107 -94.0989 84.6117 0.662862 -110.605 -94.0999 -110.605 -19.6047 GPRESSURE: 1996000 34.486 12.6286 -83.9161 -11.8675 37.778 -97.6839 -109.362 -94.2689 8.87094 PRESSAVG: 1996000 25.2354 6.37851 5.05309 6.37853 -32.8772 0.509527 5.05309 0.509498 22.1377 GPRESSAVG: 1996000 25.0759 6.0722 4.88309 6.33158 -32.5845 0.290733 5.45512 0.834163 22.0448 TIMING: 1996000 CPU: 5197.44, 0.00264955/step Wall: 5197.44, 0.00264955/step, 5.89083 hours remaining, 205.589844 MB of memory in use. ENERGY: 1996000 616.6261 1791.2907 1730.4140 106.8403 -212489.3406 18281.6866 0.0000 0.0000 34295.2652 -155667.2177 297.4263 -189962.4829 -155571.4366 297.9326 -4.1783 27.0450 560287.0507 4.8320 4.8454 LDB: ============= START OF LOAD BALANCING ============== 5201.37 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 5201.37 LDB: =============== DONE WITH MIGRATION ================ 5201.37 LDB: ============= START OF LOAD BALANCING ============== 5201.63 LDB: Largest compute 5840 load 0.022397 is 18.7% of average load 0.119700 LDB: Average compute 0.001330 is 1.1% of average load 0.119700 LDB: TIME 5201.63 LOAD: AVG 0.1197 MAX 0.165826 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.75 MB LDB: TIME 5201.63 LOAD: AVG 0.1197 MAX 0.165826 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.824 MB LDB: TIME 5201.63 LOAD: AVG 0.1197 MAX 0.165826 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.824 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5201.64 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5201.64 PRESSURE: 1997000 -110.148 -140.517 34.5912 -140.518 -1.06648 -80.5973 34.5921 -80.5987 70.7514 GPRESSURE: 1997000 -81.7786 -169.201 96.7464 -150.306 39.0553 -128.129 80.8084 -14.2296 105.06 PRESSAVG: 1997000 25.9531 3.83774 30.1853 3.83776 -0.323337 -7.08063 30.1853 -7.08068 -22.6868 GPRESSAVG: 1997000 25.9545 3.85726 30.2759 3.61712 -0.315891 -7.46142 29.9803 -7.09417 -22.7006 TIMING: 1997000 CPU: 5200.04, 0.00259714/step Wall: 5200.04, 0.00259714/step, 5.77359 hours remaining, 209.152344 MB of memory in use. ENERGY: 1997000 585.2591 1811.7788 1716.1268 107.0309 -212470.6134 18372.0180 0.0000 0.0000 34355.6263 -155522.7734 297.9498 -189878.3998 -155427.0956 299.0919 -13.4878 20.7787 561597.4084 0.9810 0.9794 PRESSURE: 1998000 -184.849 114.041 94.5879 114.041 -101.42 94.9798 94.5884 94.979 -71.338 GPRESSURE: 1998000 -163.532 70.4804 103.112 130.608 -49.7791 107.798 23.7298 78.5018 -40.1663 PRESSAVG: 1998000 2.21405 16.7963 0.955837 16.7963 -6.69468 12.2169 0.955831 12.2169 10.0342 GPRESSAVG: 1998000 2.13929 16.7119 0.936429 17.2125 -6.77652 12.6249 0.478517 12.0892 9.91401 TIMING: 1998000 CPU: 5202.62, 0.00258112/step Wall: 5202.62, 0.00258112/step, 5.73725 hours remaining, 209.371094 MB of memory in use. ENERGY: 1998000 608.1409 1803.8583 1727.6723 99.8356 -211893.6797 17984.4682 0.0000 0.0000 34471.7728 -155197.9316 298.9571 -189669.7043 -155108.7425 299.2247 -119.2025 -84.4925 561632.3342 1.8512 1.7589 PRESSURE: 1999000 20.1785 -78.3119 -11.7329 -78.3107 -67.531 -8.18107 -11.7332 -8.18109 -115.84 GPRESSURE: 1999000 95.2448 -104.683 -33.4846 -104.241 -45.679 -13.1369 48.8679 -6.91682 -112.564 PRESSAVG: 1999000 -15.4481 0.412701 21.7944 0.412733 7.86331 -10.1548 21.7944 -10.1547 3.8776 GPRESSAVG: 1999000 -15.8857 0.328385 21.9057 0.169802 8.02032 -10.3626 21.9958 -9.95502 4.22472 TIMING: 1999000 CPU: 5205.2, 0.00257508/step Wall: 5205.2, 0.00257508/step, 5.72311 hours remaining, 209.371094 MB of memory in use. ENERGY: 1999000 602.5587 1765.8733 1737.0008 104.7043 -212814.1687 18432.3667 0.0000 0.0000 34423.9668 -155747.6981 298.5425 -190171.6649 -155656.6060 299.4711 -54.3976 -20.9993 561235.7366 -1.2357 -1.2136 PRESSURE: 2000000 -213.703 37.8869 -16.3461 37.8875 -48.9793 -108.147 -16.346 -108.145 47.3739 GPRESSURE: 2000000 -161.621 37.7941 -55.5416 28.6827 -11.4557 -109.276 6.88971 -103.383 48.2565 PRESSAVG: 2000000 13.0844 -17.5014 -2.02274 -17.5014 -30.8567 -7.22214 -2.02272 -7.22216 12.9628 GPRESSAVG: 2000000 13.3635 -17.0625 -2.42552 -17.8671 -31.0997 -6.72218 -1.96338 -7.83084 12.8428 TIMING: 2000000 CPU: 5207.77, 0.00257361/step Wall: 5207.77, 0.00257361/step, 5.71914 hours remaining, 209.371094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2000000 591.8656 1690.7707 1751.7399 99.3639 -212629.3026 18265.7995 0.0000 0.0000 34337.9192 -155891.8439 297.7962 -190229.7630 -155791.8299 298.3477 -71.7695 -41.6069 561513.4081 -1.6031 -1.6312 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2000000 WRITING COORDINATES TO RESTART FILE AT STEP 2000000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2000000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 5211.89 LDB: ============== END OF LOAD BALANCING =============== 5211.89 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5211.9 LDB: ============= START OF LOAD BALANCING ============== 5212.15 LDB: Largest compute 5841 load 0.023719 is 19.8% of average load 0.119653 LDB: Average compute 0.001333 is 1.1% of average load 0.119653 LDB: TIME 5212.16 LOAD: AVG 0.119653 MAX 0.166974 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.961 MB LDB: TIME 5212.16 LOAD: AVG 0.119653 MAX 0.166974 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.961 MB LDB: TIME 5212.16 LOAD: AVG 0.119653 MAX 0.166974 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.961 MB LDB: ============== END OF LOAD BALANCING =============== 5212.16 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5212.16 PRESSURE: 2001000 -120.946 45.2304 -176.12 45.2311 -203.524 -88.435 -176.121 -88.4341 -244.588 GPRESSURE: 2001000 -78.9033 2.94689 -197.521 7.75711 -180.11 -39.3656 -178.48 -39.7254 -213.651 PRESSAVG: 2001000 -17.9163 6.28577 -2.28043 6.28578 -5.3037 -22.5661 -2.28046 -22.5661 3.6781 GPRESSAVG: 2001000 -17.9941 5.86873 -2.28203 6.55981 -5.41876 -22.4043 -2.37966 -22.5496 3.90548 TIMING: 2001000 CPU: 5210.56, 0.0027904/step Wall: 5210.56, 0.0027904/step, 6.20011 hours remaining, 209.187500 MB of memory in use. ENERGY: 2001000 619.7984 1776.2419 1711.5267 96.0345 -212600.6541 18140.3922 0.0000 0.0000 34556.0022 -155700.6581 299.6876 -190256.6603 -155603.6280 297.7710 -189.6862 -157.5549 562906.0962 -6.5140 -6.5025 PRESSURE: 2002000 -69.0567 5.45176 -155.458 5.4508 -73.9565 -215.336 -155.458 -215.337 65.2069 GPRESSURE: 2002000 -94.3325 14.3202 -105.402 9.04022 -52.613 -248.729 -136.174 -156.92 167.255 PRESSAVG: 2002000 -10.9841 7.92016 -32.8646 7.92018 19.1071 -36.674 -32.8646 -36.674 15.9741 GPRESSAVG: 2002000 -11.0584 8.17706 -32.8066 7.81367 19.103 -36.6269 -32.7418 -36.4912 15.9366 TIMING: 2002000 CPU: 5213.14, 0.0025755/step Wall: 5213.14, 0.0025755/step, 5.72191 hours remaining, 209.273438 MB of memory in use. ENERGY: 2002000 582.1198 1775.5359 1746.7613 101.5553 -212421.4664 18287.0684 0.0000 0.0000 34479.5496 -155448.8762 299.0245 -189928.4258 -155355.8209 298.0731 -25.9354 6.7697 561870.3383 8.0324 7.9938 PRESSURE: 2003000 17.37 -2.98366 81.8424 -2.98292 17.0275 57.5559 81.842 57.5575 122.447 GPRESSURE: 2003000 84.0318 32.7408 75.2728 7.41012 74.3907 66.5045 170.83 54.4238 97.9645 PRESSAVG: 2003000 5.80457 36.1096 17.2101 36.1096 16.8472 -8.66555 17.2101 -8.66558 -4.39866 GPRESSAVG: 2003000 6.1029 35.9404 17.0616 35.8786 16.6888 -8.82532 17.1635 -8.71667 -4.61951 TIMING: 2003000 CPU: 5215.72, 0.00257995/step Wall: 5215.72, 0.00257995/step, 5.73107 hours remaining, 209.273438 MB of memory in use. ENERGY: 2003000 589.5246 1753.5194 1702.4081 110.7784 -212351.5153 18268.2435 0.0000 0.0000 34519.6964 -155407.3450 299.3727 -189927.0413 -155315.7338 298.9882 52.2815 85.4623 560339.1991 6.0844 6.0574 PRESSURE: 2004000 37.2645 -2.98005 -14.6125 -2.97976 -252.636 170.53 -14.6113 170.531 -72.0169 GPRESSURE: 2004000 54.1254 51.1611 25.5458 -51.9821 -167.574 211.76 -9.08521 87.9647 -68.0963 PRESSAVG: 2004000 -11.359 -7.34565 15.7729 -7.34565 49.4802 10.7128 15.7729 10.7127 -18.9445 GPRESSAVG: 2004000 -11.2885 -7.10899 16.0191 -6.7872 49.4887 10.8032 16.2508 11.1727 -18.9957 TIMING: 2004000 CPU: 5218.29, 0.00257747/step Wall: 5218.29, 0.00257747/step, 5.72484 hours remaining, 209.273438 MB of memory in use. ENERGY: 2004000 564.9019 1831.7238 1712.3585 98.7757 -212465.5732 18230.3730 0.0000 0.0000 34337.3655 -155690.0748 297.7914 -190027.4403 -155594.1760 298.2539 -95.7960 -60.5148 562006.0989 6.3922 6.4015 LDB: ============= START OF LOAD BALANCING ============== 5222.22 LDB: ============== END OF LOAD BALANCING =============== 5222.22 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5222.22 LDB: ============= START OF LOAD BALANCING ============== 5222.48 LDB: Largest compute 5830 load 0.023878 is 19.9% of average load 0.119690 LDB: Average compute 0.001327 is 1.1% of average load 0.119690 LDB: TIME 5222.49 LOAD: AVG 0.11969 MAX 0.163764 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.688 MB LDB: TIME 5222.49 LOAD: AVG 0.11969 MAX 0.163764 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.836 MB LDB: TIME 5222.49 LOAD: AVG 0.11969 MAX 0.163764 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.836 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5222.49 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5222.49 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2005000 WRITING COORDINATES TO RESTART FILE AT STEP 2005000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2005000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2005000 -137.602 -16.1375 -6.76296 -16.1373 -30.3886 171.027 -6.76348 171.027 63.5145 GPRESSURE: 2005000 -103.276 55.0636 -31.1857 -7.64179 26.892 255.313 -17.1659 50.9469 74.0677 PRESSAVG: 2005000 -47.8651 11.7721 3.97216 11.7721 15.0712 10.4705 3.97219 10.4705 28.2823 GPRESSAVG: 2005000 -48.0468 11.3936 3.6527 11.6576 14.8564 10.761 3.84221 9.96895 28.4493 TIMING: 2005000 CPU: 5222.63, 0.00434123/step Wall: 5222.63, 0.00434123/step, 9.64116 hours remaining, 206.949219 MB of memory in use. ENERGY: 2005000 613.4896 1777.7532 1727.0496 112.1428 -212480.6576 18224.8927 0.0000 0.0000 34471.1293 -155554.2003 298.9515 -190025.3296 -155455.9270 298.4761 -34.8253 -0.7720 560448.3379 -1.5039 -1.5804 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2005000 PRESSURE: 2006000 -43.5956 1.05841 -46.4879 1.05915 51.3764 53.5169 -46.4885 53.5171 -77.2217 GPRESSURE: 2006000 22.8368 53.5094 -4.30454 -12.3535 58.4079 97.0082 -1.96949 114.784 -50.6708 PRESSAVG: 2006000 19.5278 -35.3369 -20.0527 -35.3369 -3.92911 7.18516 -20.0527 7.18519 -3.57801 GPRESSAVG: 2006000 19.7428 -35.0624 -19.6086 -35.6846 -4.08787 7.54236 -20.2149 7.18763 -3.49017 TIMING: 2006000 CPU: 5225.21, 0.00257881/step Wall: 5225.21, 0.00257881/step, 5.7264 hours remaining, 207.152344 MB of memory in use. ENERGY: 2006000 637.7467 1828.8084 1708.4905 100.7716 -212377.8735 18423.3161 0.0000 0.0000 34463.4648 -155215.2753 298.8850 -189678.7402 -155127.5886 299.9740 -23.1470 10.1913 560997.1920 4.0069 4.0549 PRESSURE: 2007000 -20.9169 97.3771 3.4312 97.3772 44.8484 127.747 3.43203 127.749 37.0472 GPRESSURE: 2007000 -39.0505 38.7721 41.5461 192.542 103.207 57.8267 -61.6611 86.1886 101.758 PRESSAVG: 2007000 -37.6637 5.81881 5.62485 5.81879 11.8616 -3.49497 5.62484 -3.49501 7.70737 GPRESSAVG: 2007000 -37.6877 5.4707 5.16433 6.39893 11.7477 -3.78199 5.57917 -3.28799 7.68337 TIMING: 2007000 CPU: 5227.8, 0.00258396/step Wall: 5227.8, 0.00258396/step, 5.7371 hours remaining, 207.152344 MB of memory in use. ENERGY: 2007000 609.7472 1815.3156 1702.1697 114.8958 -212337.2711 18304.2662 0.0000 0.0000 34585.7684 -155205.1083 299.9457 -189790.8766 -155118.2329 299.4432 20.3262 55.3048 562145.4845 -6.0316 -6.0856 PRESSURE: 2008000 118.903 -153.833 -37.1668 -153.832 -180.787 4.58285 -37.167 4.58239 326.742 GPRESSURE: 2008000 149.385 -169.828 -100.363 -143.564 -102.297 -32.6924 -7.79075 -18.7541 326.444 PRESSAVG: 2008000 4.79793 -36.4642 6.27251 -36.4642 18.8358 10.4874 6.27247 10.4874 -2.51046 GPRESSAVG: 2008000 5.13754 -36.4504 6.40859 -36.8101 18.612 10.3151 6.28327 10.6096 -2.60669 TIMING: 2008000 CPU: 5230.39, 0.00258928/step Wall: 5230.39, 0.00258928/step, 5.7482 hours remaining, 207.152344 MB of memory in use. ENERGY: 2008000 600.1987 1779.7505 1695.3922 94.2098 -212295.5376 18423.5714 0.0000 0.0000 34615.4610 -155086.9542 300.2032 -189702.4151 -154997.0930 299.6635 88.2860 124.5107 560855.4814 7.0411 7.0476 LDB: ============= START OF LOAD BALANCING ============== 5234.32 LDB: ============== END OF LOAD BALANCING =============== 5234.32 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5234.32 LDB: ============= START OF LOAD BALANCING ============== 5234.58 LDB: Largest compute 5841 load 0.024116 is 20.2% of average load 0.119613 LDB: Average compute 0.001330 is 1.1% of average load 0.119613 LDB: TIME 5234.58 LOAD: AVG 0.119613 MAX 0.164271 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.879 MB LDB: TIME 5234.58 LOAD: AVG 0.119613 MAX 0.164271 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.879 MB LDB: TIME 5234.58 LOAD: AVG 0.119613 MAX 0.164271 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.879 MB LDB: ============== END OF LOAD BALANCING =============== 5234.58 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5234.59 PRESSURE: 2009000 -107.593 -105.982 -53.3876 -105.981 0.856187 42.5158 -53.3892 42.5161 -214.664 GPRESSURE: 2009000 -133.093 -80.3786 -7.88562 -132.692 49.5666 78.7006 -123.716 -57.8 -144.125 PRESSAVG: 2009000 3.68274 26.6929 25.7941 26.6929 3.3483 12.3698 25.7941 12.3698 -5.68203 GPRESSAVG: 2009000 3.75292 26.7155 26.1287 26.8888 3.41388 12.3895 25.4679 12.1557 -5.61275 TIMING: 2009000 CPU: 5232.98, 0.00259361/step Wall: 5232.98, 0.00259361/step, 5.7571 hours remaining, 207.566406 MB of memory in use. ENERGY: 2009000 630.2547 1817.6399 1699.2322 90.7675 -212443.9411 18265.2982 0.0000 0.0000 34638.6580 -155302.0906 300.4044 -189940.7486 -155207.7249 299.9434 -107.1336 -75.8841 562053.5235 0.4497 0.5180 PRESSURE: 2010000 75.0379 77.384 -20.5914 77.3831 -12.7557 -19.7208 -20.5919 -19.7218 368.467 GPRESSURE: 2010000 101.342 89.6441 30.986 53.9787 29.5273 -80.3625 -1.34036 -7.28604 392.25 PRESSAVG: 2010000 22.8446 -1.56809 -28.3138 -1.56807 -0.929312 38.2664 -28.3139 38.2664 -4.92611 GPRESSAVG: 2010000 22.6372 -1.61101 -28.2938 -1.81962 -0.828055 38.2566 -28.2268 37.9414 -4.85144 TIMING: 2010000 CPU: 5235.56, 0.00258319/step Wall: 5235.56, 0.00258319/step, 5.73325 hours remaining, 207.972656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2010000 584.8978 1807.0225 1707.4784 95.8035 -212385.5298 18392.9638 0.0000 0.0000 34434.2948 -155363.0690 298.6321 -189797.3637 -155262.3598 299.4189 143.5830 174.3732 561325.0711 5.6631 5.6526 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2010000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2010000 WRITING COORDINATES TO RESTART FILE AT STEP 2010000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2010000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2011000 147.507 -7.38074 -85.552 -7.38075 -49.7964 149.051 -85.5502 149.051 13.0523 GPRESSURE: 2011000 151.925 4.95811 -58.3613 -103.954 8.27276 148.038 -131.86 142.8 39.6203 PRESSAVG: 2011000 31.8003 -23.142 -6.7409 -23.142 -11.2309 5.12303 -6.74085 5.12307 -2.49303 GPRESSAVG: 2011000 32.0162 -23.1088 -7.56252 -23.2374 -11.2738 4.85007 -6.41753 5.79937 -2.44461 TIMING: 2011000 CPU: 5238.2, 0.0026362/step Wall: 5238.2, 0.0026362/step, 5.85018 hours remaining, 208.097656 MB of memory in use. ENERGY: 2011000 604.8217 1826.7797 1712.0067 103.6839 -212345.1382 18437.5429 0.0000 0.0000 34527.4008 -155132.9025 299.4395 -189660.3033 -155049.9607 299.3235 36.9210 66.6059 563515.0204 6.0255 6.0993 PRESSURE: 2012000 -99.5831 243.399 24.5601 243.397 -279.721 117.184 24.5589 117.183 -487.023 GPRESSURE: 2012000 -76.557 198.933 21.4064 274.195 -294.666 76.3524 77.8046 72.6907 -397.246 PRESSAVG: 2012000 0.926481 29.5261 3.47271 29.5261 11.4107 -15.1432 3.47276 -15.1433 -10.3293 GPRESSAVG: 2012000 0.554945 29.8372 3.54318 29.784 11.4709 -15.0415 3.24742 -15.5646 -10.0058 TIMING: 2012000 CPU: 5240.77, 0.00257506/step Wall: 5240.77, 0.00257506/step, 5.71378 hours remaining, 208.097656 MB of memory in use. ENERGY: 2012000 618.8243 1785.4551 1728.2556 104.0368 -211610.2301 17901.8261 0.0000 0.0000 34483.4469 -154988.3853 299.0583 -189471.8322 -154891.5177 299.5997 -288.7757 -256.1564 562613.0951 0.6693 0.6733 LDB: ============= START OF LOAD BALANCING ============== 5244.7 LDB: ============== END OF LOAD BALANCING =============== 5244.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5244.7 LDB: ============= START OF LOAD BALANCING ============== 5244.96 LDB: Largest compute 5830 load 0.022090 is 18.5% of average load 0.119703 LDB: Average compute 0.001332 is 1.1% of average load 0.119703 LDB: TIME 5244.96 LOAD: AVG 0.119703 MAX 0.162697 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.211 MB LDB: TIME 5244.96 LOAD: AVG 0.119703 MAX 0.162697 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.281 MB LDB: TIME 5244.96 LOAD: AVG 0.119703 MAX 0.162697 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.281 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5244.97 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5244.97 PRESSURE: 2013000 42.4926 -45.5965 -34.4668 -45.5958 -119.559 9.29794 -34.4659 9.29633 -308.367 GPRESSURE: 2013000 117.792 3.34302 -56.217 -52.853 -105.759 49.108 11.6999 -123.958 -300.738 PRESSAVG: 2013000 9.41093 0.293942 -11.3415 0.293921 -13.4404 20.373 -11.3415 20.3729 -10.5488 GPRESSAVG: 2013000 9.67335 0.214014 -11.2283 0.224909 -13.385 20.105 -11.3644 20.8258 -10.9507 TIMING: 2013000 CPU: 5243.37, 0.00259079/step Wall: 5243.37, 0.00259079/step, 5.74796 hours remaining, 206.468750 MB of memory in use. ENERGY: 2013000 595.1105 1814.8658 1734.0472 93.6261 -212128.6381 18115.8403 0.0000 0.0000 34589.6118 -155185.5363 299.9791 -189775.1482 -155095.5744 300.0575 -128.4777 -96.2350 562390.9951 -4.8594 -4.8874 PRESSURE: 2014000 107.233 -135.312 194.398 -135.312 -43.6898 76.8194 194.397 76.8193 -37.7243 GPRESSURE: 2014000 153.048 -156.98 207.194 -182.744 15.527 77.8205 132.648 123.272 -50.3053 PRESSAVG: 2014000 21.6443 -25.6638 22.7078 -25.6638 -1.37366 -10.7957 22.7078 -10.7958 -20.2361 GPRESSAVG: 2014000 21.6498 -26.1993 22.8148 -25.3583 -1.27432 -10.7563 22.9897 -11.0955 -20.0305 TIMING: 2014000 CPU: 5245.95, 0.0025834/step Wall: 5245.95, 0.0025834/step, 5.73083 hours remaining, 206.671875 MB of memory in use. ENERGY: 2014000 612.2034 1795.5965 1733.0966 110.1995 -212125.1782 18296.1274 0.0000 0.0000 34380.8239 -155197.1310 298.1683 -189577.9548 -155112.6087 299.9781 8.6064 39.4234 562376.7526 0.0115 0.1150 PRESSURE: 2015000 58.8581 -248.392 -68.3687 -248.393 169.774 -7.99449 -68.3681 -7.99519 191.559 GPRESSURE: 2015000 75.2365 -227.702 -138.734 -242.109 203.349 104.753 -48.6863 -83.3662 235.916 PRESSAVG: 2015000 -11.2575 12.6632 28.722 12.6632 13.2749 23.0732 28.722 23.0732 -11.1781 GPRESSAVG: 2015000 -11.1056 13.0216 29.0404 12.3911 13.1578 23.0614 28.7616 23.4381 -11.0389 TIMING: 2015000 CPU: 5248.53, 0.00258162/step Wall: 5248.53, 0.00258162/step, 5.72618 hours remaining, 206.875000 MB of memory in use. ENERGY: 2015000 628.1923 1802.5993 1717.8540 85.7155 -212279.0503 18559.4575 0.0000 0.0000 34375.0954 -155110.1364 298.1187 -189485.2317 -155023.9079 299.7791 140.0639 171.5006 562581.1229 -3.0536 -2.9956 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2015000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2015000 WRITING COORDINATES TO RESTART FILE AT STEP 2015000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2015000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2016000 -22.5149 64.1053 -78.7751 64.1054 -11.5416 111.843 -78.7745 111.842 121.756 GPRESSURE: 2016000 -6.7022 109.176 -79.4947 54.6384 41.4886 11.7625 -132.797 208.419 154.381 PRESSAVG: 2016000 14.7568 -34.4781 -22.4031 -34.4781 17.3491 -9.55207 -22.4031 -9.55207 -23.2288 GPRESSAVG: 2016000 14.724 -34.6249 -22.65 -34.1541 17.5886 -9.90446 -22.3786 -9.63833 -23.3841 TIMING: 2016000 CPU: 5251.13, 0.00259744/step Wall: 5251.13, 0.00259744/step, 5.76055 hours remaining, 206.875000 MB of memory in use. ENERGY: 2016000 612.9969 1754.9772 1737.2482 97.2202 -212199.4865 18339.3252 0.0000 0.0000 34639.1099 -155018.6090 300.4083 -189657.7188 -154926.0928 300.0520 29.2331 63.0557 562231.5973 2.9590 2.9762 LDB: ============= START OF LOAD BALANCING ============== 5255.05 LDB: ============== END OF LOAD BALANCING =============== 5255.06 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5255.06 LDB: ============= START OF LOAD BALANCING ============== 5255.31 LDB: Largest compute 5841 load 0.023003 is 19.2% of average load 0.119585 LDB: Average compute 0.001332 is 1.1% of average load 0.119585 LDB: TIME 5255.32 LOAD: AVG 0.119585 MAX 0.162514 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.934 MB LDB: TIME 5255.32 LOAD: AVG 0.119585 MAX 0.162514 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.066 MB LDB: TIME 5255.32 LOAD: AVG 0.119585 MAX 0.162514 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.066 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5255.32 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5255.33 PRESSURE: 2017000 284.945 2.07769 16.6081 2.07702 3.02194 23.6785 16.6067 23.6776 62.3438 GPRESSURE: 2017000 257.867 -86.029 -29.1021 36.1892 97.073 -29.4933 40.8199 44.8295 90.2097 PRESSAVG: 2017000 31.5866 -6.46451 -26.6169 -6.46452 -14.5395 1.42211 -26.6169 1.42214 -29.1425 GPRESSAVG: 2017000 31.1626 -6.67284 -26.4652 -6.67627 -14.6076 1.5854 -26.7578 1.61234 -28.9317 TIMING: 2017000 CPU: 5253.72, 0.00259058/step Wall: 5253.72, 0.00259058/step, 5.74462 hours remaining, 206.218750 MB of memory in use. ENERGY: 2017000 618.3450 1785.1588 1700.2847 116.8784 -212373.7308 18308.0778 0.0000 0.0000 34255.3015 -155589.6847 297.0797 -189844.9862 -155498.5156 299.3772 116.7704 148.3832 560369.5494 -4.0318 -4.1256 PRESSURE: 2018000 7.65154 2.72008 -145.046 2.71948 285.696 137.963 -145.045 137.964 75.0893 GPRESSURE: 2018000 66.8142 86.915 -111.62 -32.3041 272.376 78.7801 -183.313 134.178 123.881 PRESSAVG: 2018000 -22.2662 -12.8261 -16.8582 -12.826 -14.2263 -5.58153 -16.8582 -5.58152 12.7104 GPRESSAVG: 2018000 -22.2375 -12.6292 -17.183 -13.0596 -14.0685 -5.42393 -17.0524 -5.62518 12.3252 TIMING: 2018000 CPU: 5256.31, 0.0025868/step Wall: 5256.31, 0.0025868/step, 5.73551 hours remaining, 206.218750 MB of memory in use. ENERGY: 2018000 609.9190 1783.9568 1721.1169 97.7545 -212710.2906 18608.5750 0.0000 0.0000 34767.8157 -155121.1527 301.5245 -189888.9684 -155020.5472 299.5749 122.8123 154.3573 561527.7568 -7.9274 -7.9936 PRESSURE: 2019000 0.561793 -67.4345 57.7838 -67.4336 -129.37 201.85 57.7859 201.849 -83.6317 GPRESSURE: 2019000 -2.21967 -69.2414 -20.3263 -36.5078 -51.9118 278.508 48.6454 100.174 -52.4533 PRESSAVG: 2019000 -18.9359 -19.0693 6.42334 -19.0693 6.29781 32.579 6.4233 32.5791 13.7333 GPRESSAVG: 2019000 -18.9588 -19.1467 6.63791 -18.6639 6.28363 32.5874 6.54639 32.8592 13.8288 TIMING: 2019000 CPU: 5258.89, 0.00258213/step Wall: 5258.89, 0.00258213/step, 5.72444 hours remaining, 206.289062 MB of memory in use. ENERGY: 2019000 613.8694 1782.6144 1744.1731 115.8674 -211953.6898 18025.1497 0.0000 0.0000 34498.1263 -155173.8895 299.1856 -189672.0158 -155080.6203 299.6014 -70.8132 -35.5283 561723.4317 0.3650 0.3845 PRESSURE: 2020000 -352.872 -265.671 64.7362 -265.672 -147.816 14.3152 64.7372 14.3148 -322.437 GPRESSURE: 2020000 -232.02 -316.558 87.0064 -200.425 -138.896 12.2329 59.3065 6.31372 -350.319 PRESSAVG: 2020000 34.5272 -23.9713 17.7603 -23.9713 -17.0553 11.5921 17.7604 11.5921 -4.9215 GPRESSAVG: 2020000 34.6285 -23.2641 17.6824 -24.4217 -17.0981 11.8791 17.6363 11.4601 -4.8933 TIMING: 2020000 CPU: 5261.48, 0.00258915/step Wall: 5261.48, 0.00258915/step, 5.73927 hours remaining, 206.289062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2020000 587.2562 1780.3388 1704.8307 101.3766 -211682.7906 17800.3555 0.0000 0.0000 34350.4423 -155358.1904 297.9048 -189708.6327 -155263.8205 299.3354 -274.3749 -240.4118 561250.8834 4.1835 4.2124 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2020000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2020000 WRITING COORDINATES TO RESTART FILE AT STEP 2020000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2020000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 5265.5 LDB: ============== END OF LOAD BALANCING =============== 5265.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5265.5 LDB: ============= START OF LOAD BALANCING ============== 5265.76 LDB: Largest compute 5841 load 0.023404 is 19.6% of average load 0.119673 LDB: Average compute 0.001335 is 1.1% of average load 0.119673 LDB: TIME 5265.76 LOAD: AVG 0.119673 MAX 0.165201 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.93 MB LDB: TIME 5265.76 LOAD: AVG 0.119673 MAX 0.165201 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.176 MB LDB: TIME 5265.76 LOAD: AVG 0.119673 MAX 0.165201 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.176 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5265.77 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5265.77 PRESSURE: 2021000 259.196 49.7656 40.2748 49.7646 11.2591 -22.7581 40.2747 -22.757 29.6979 GPRESSURE: 2021000 298.888 -53.8985 -44.9567 108.312 27.2908 4.04126 83.2607 91.381 85.7596 PRESSAVG: 2021000 13.4464 -11.3184 4.50581 -11.3184 -5.97065 6.48065 4.50581 6.48063 5.87985 GPRESSAVG: 2021000 13.2331 -11.5842 4.83731 -10.6683 -5.98915 6.04517 4.39535 7.13724 5.7022 TIMING: 2021000 CPU: 5264.17, 0.00269032/step Wall: 5264.17, 0.00269032/step, 5.96279 hours remaining, 210.484375 MB of memory in use. ENERGY: 2021000 589.4719 1742.3181 1733.6191 92.9477 -212469.3576 18412.9740 0.0000 0.0000 34770.9522 -155127.0746 301.5517 -189898.0268 -155032.5687 299.5811 100.0509 137.3129 562011.7592 4.4519 4.3154 PRESSURE: 2022000 39.3267 12.0126 -198.257 12.0136 158.612 166.389 -198.257 166.388 -20.7558 GPRESSURE: 2022000 109.48 23.4697 -93.2954 19.4095 175.133 231.745 -156.219 77.6289 -18.059 PRESSAVG: 2022000 -1.49485 -8.95831 -0.859999 -8.9583 8.49112 8.95205 -0.859987 8.95207 -14.9488 GPRESSAVG: 2022000 -1.51582 -8.56029 -1.04233 -9.04426 8.56283 9.82805 -0.716238 7.81912 -14.9385 TIMING: 2022000 CPU: 5266.75, 0.00258486/step Wall: 5266.75, 0.00258486/step, 5.72834 hours remaining, 210.667969 MB of memory in use. ENERGY: 2022000 576.0994 1817.6157 1716.0894 102.6154 -212014.4685 18167.0667 0.0000 0.0000 34500.2530 -155134.7288 299.2041 -189634.9818 -155037.9499 300.1095 59.0608 88.8512 561482.4062 -2.6509 -2.6305 PRESSURE: 2023000 171.633 -55.1586 103.185 -55.1572 10.4235 -0.965682 103.187 -0.965512 -138.807 GPRESSURE: 2023000 161.182 -94.5232 57.3588 -39.0894 91.8135 -66.1133 126.658 77.7085 -97.6947 PRESSAVG: 2023000 -18.4773 11.1056 -9.74046 11.1056 -2.46993 -22.2266 -9.7405 -22.2266 7.65098 GPRESSAVG: 2023000 -18.5326 10.6242 -9.7476 10.7865 -2.51224 -22.8755 -9.81778 -21.4261 7.65075 TIMING: 2023000 CPU: 5269.33, 0.00258108/step Wall: 5269.33, 0.00258108/step, 5.71925 hours remaining, 210.753906 MB of memory in use. ENERGY: 2023000 593.8899 1738.2227 1712.2456 92.9202 -211963.7283 18275.5177 0.0000 0.0000 34860.5247 -154690.4076 302.3285 -189550.9323 -154606.4074 299.8758 14.4167 51.7670 562824.2918 -4.4321 -4.4647 PRESSURE: 2024000 166.073 1.61047 14.3356 1.61025 -70.3663 190.484 14.3357 190.481 94.199 GPRESSURE: 2024000 192.033 117.03 43.6998 -122.814 -36.2003 178.455 17.9111 182.317 132.492 PRESSAVG: 2024000 -9.38519 -1.85378 10.1907 -1.85373 3.75792 -0.0541137 10.1907 -0.0541211 10.5701 GPRESSAVG: 2024000 -9.55219 -2.33469 9.99758 -1.49845 3.8107 0.57107 10.2428 -0.215541 10.5661 TIMING: 2024000 CPU: 5271.92, 0.00258354/step Wall: 5271.92, 0.00258354/step, 5.72398 hours remaining, 210.753906 MB of memory in use. ENERGY: 2024000 599.1827 1746.1654 1716.8333 97.2797 -212229.4471 18336.2959 0.0000 0.0000 34729.5126 -155004.1775 301.1923 -189733.6901 -154914.4464 300.3155 63.3019 96.1083 562655.8300 1.6476 1.6082 LDB: ============= START OF LOAD BALANCING ============== 5275.84 LDB: ============== END OF LOAD BALANCING =============== 5275.84 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5275.85 LDB: ============= START OF LOAD BALANCING ============== 5276.11 LDB: Largest compute 5841 load 0.022840 is 19.1% of average load 0.119647 LDB: Average compute 0.001332 is 1.1% of average load 0.119647 LDB: TIME 5276.11 LOAD: AVG 0.119647 MAX 0.167105 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.793 MB LDB: TIME 5276.11 LOAD: AVG 0.119647 MAX 0.167105 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.793 MB LDB: TIME 5276.11 LOAD: AVG 0.119647 MAX 0.167105 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.793 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5276.11 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5276.12 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2025000 WRITING COORDINATES TO RESTART FILE AT STEP 2025000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2025000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2025000 -212.606 -112.682 95.8843 -112.682 79.9559 70.5774 95.8849 70.5773 10.7318 GPRESSURE: 2025000 -192.698 -75.3666 112.903 -133.204 103.245 138.806 129.827 -24.8652 60.439 PRESSAVG: 2025000 19.8945 -28.3417 -10.2675 -28.3417 -6.59412 -8.97588 -10.2675 -8.97586 -11.196 GPRESSAVG: 2025000 19.7837 -28.2652 -10.6552 -28.3387 -6.51357 -9.47586 -10.0373 -8.92117 -11.2432 TIMING: 2025000 CPU: 5274.7, 0.00278352/step Wall: 5274.7, 0.00278352/step, 6.16627 hours remaining, 208.347656 MB of memory in use. ENERGY: 2025000 606.9234 1717.8530 1713.5312 101.6143 -212098.5826 18121.1256 0.0000 0.0000 34669.5830 -155167.9521 300.6726 -189837.5351 -155078.5928 299.8636 -40.6394 -9.6711 561651.0532 0.7015 0.6756 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2025000 PRESSURE: 2026000 328.16 -32.8218 231.193 -32.822 -122.385 131.706 231.194 131.706 -63.2671 GPRESSURE: 2026000 347.547 -132.905 204.596 -69.7066 -91.0632 204.88 244.825 139.433 -22.699 PRESSAVG: 2026000 23.2106 4.85244 41.9695 4.85238 -26.6159 -8.0764 41.9695 -8.07636 -4.10906 GPRESSAVG: 2026000 23.548 4.79379 41.698 5.21096 -26.8499 -7.42758 41.8818 -8.38461 -4.00887 TIMING: 2026000 CPU: 5277.28, 0.00258366/step Wall: 5277.28, 0.00258366/step, 5.72282 hours remaining, 208.347656 MB of memory in use. ENERGY: 2026000 643.4669 1746.2397 1732.3419 99.0904 -212700.3050 18478.0502 0.0000 0.0000 34524.0171 -155477.0989 299.4102 -190001.1159 -155386.6115 298.9823 47.5024 77.9283 561652.3072 -2.5048 -2.4369 PRESSURE: 2027000 -295.633 -142.045 93.0295 -142.046 104.737 178.773 93.0302 178.772 -373.189 GPRESSURE: 2027000 -288.896 -136.462 109.119 -182.427 82.3662 176.885 -31.3705 153.694 -261.19 PRESSAVG: 2027000 -14.9561 -21.4233 2.62875 -21.4233 48.9098 7.82192 2.62875 7.82184 -12.8204 GPRESSAVG: 2027000 -14.9903 -21.2071 2.83566 -21.6914 49.306 7.51683 2.75392 8.04713 -13.0214 TIMING: 2027000 CPU: 5279.87, 0.00258473/step Wall: 5279.87, 0.00258473/step, 5.72446 hours remaining, 208.347656 MB of memory in use. ENERGY: 2027000 615.5341 1765.4924 1729.6707 107.1863 -212248.3829 17930.5561 0.0000 0.0000 34587.2527 -155512.6906 299.9586 -190099.9433 -155427.7270 299.2320 -188.0283 -155.9067 560909.9543 7.0444 7.0981 PRESSURE: 2028000 -161.165 -136.512 -112.684 -136.512 24.1318 -193.271 -112.685 -193.27 -6.2849 GPRESSURE: 2028000 -156.491 -115.637 -249.894 -207.53 48.7481 -139.337 -63.8372 -213.547 49.9173 PRESSAVG: 2028000 6.44896 24.5702 19.2898 24.5702 -7.3009 26.5057 19.2898 26.5057 10.3013 GPRESSAVG: 2028000 6.20045 24.7805 19.1865 24.3884 -7.49262 26.2524 19.1468 26.534 10.4828 TIMING: 2028000 CPU: 5282.45, 0.00257888/step Wall: 5282.45, 0.00257888/step, 5.71079 hours remaining, 208.355469 MB of memory in use. ENERGY: 2028000 609.6111 1801.6228 1737.8973 90.8155 -212252.4177 18053.2203 0.0000 0.0000 34504.4407 -155454.8100 299.2404 -189959.2507 -155360.8611 299.0762 -47.7728 -19.2752 561367.8186 3.1498 3.0635 LDB: ============= START OF LOAD BALANCING ============== 5286.37 LDB: ============== END OF LOAD BALANCING =============== 5286.37 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5286.38 LDB: ============= START OF LOAD BALANCING ============== 5286.63 LDB: Largest compute 5840 load 0.024938 is 20.9% of average load 0.119580 LDB: Average compute 0.001343 is 1.1% of average load 0.119580 LDB: TIME 5286.64 LOAD: AVG 0.11958 MAX 0.165199 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.988 MB LDB: TIME 5286.64 LOAD: AVG 0.11958 MAX 0.165199 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.191 MB LDB: TIME 5286.64 LOAD: AVG 0.11958 MAX 0.165199 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.191 MB LDB: ============== END OF LOAD BALANCING =============== 5286.64 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5286.64 PRESSURE: 2029000 18.5984 85.4542 128.201 85.4556 156.458 28.4723 128.202 28.473 82.4804 GPRESSURE: 2029000 32.3206 84.8179 -10.6243 121.272 177.696 39.6093 194.272 20.5624 140.631 PRESSAVG: 2029000 -25.4727 -11.1468 -39.9866 -11.1468 16.5671 25.8175 -39.9866 25.8175 15.6365 GPRESSAVG: 2029000 -25.2062 -11.3199 -40.2811 -10.9077 16.5589 25.9161 -39.8486 25.8733 15.5664 TIMING: 2029000 CPU: 5285.04, 0.00259419/step Wall: 5285.04, 0.00259419/step, 5.74396 hours remaining, 208.656250 MB of memory in use. ENERGY: 2029000 579.6534 1792.4237 1711.1299 95.2890 -212317.5144 18496.3251 0.0000 0.0000 34453.0109 -155189.6825 298.7944 -189642.6934 -155092.3289 298.9548 85.8455 116.8827 562641.4201 2.2437 2.3064 PRESSURE: 2030000 -93.1444 -0.773326 -38.9944 -0.773965 -2.74159 -107.505 -38.9935 -107.503 -190.246 GPRESSURE: 2030000 -79.1607 -16.9098 -56.4987 13.9545 49.9375 -87.0546 24.488 -62.3856 -166.827 PRESSAVG: 2030000 -30.1169 -28.7461 17.7904 -28.7461 16.3912 -22.2317 17.7904 -22.2317 24.0217 GPRESSAVG: 2030000 -30.1608 -28.5681 17.8036 -28.8988 16.4166 -21.8178 17.8006 -22.3614 24.1055 TIMING: 2030000 CPU: 5287.62, 0.00257443/step Wall: 5287.62, 0.00257443/step, 5.6995 hours remaining, 208.699219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2030000 540.5756 1745.2933 1731.2464 102.9085 -211889.1668 18103.8464 0.0000 0.0000 34472.9688 -155192.3278 298.9675 -189665.2966 -155099.9777 299.9351 -95.3774 -65.3500 561263.4660 3.4320 3.4538 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2030000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2030000 WRITING COORDINATES TO RESTART FILE AT STEP 2030000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2030000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2031000 -539.044 -63.4822 -77.4879 -63.4835 -319.275 -12.2158 -77.4895 -12.2162 -248.284 GPRESSURE: 2031000 -481.138 -63.8025 -53.7843 -51.1295 -294.424 -23.9051 -58.7315 62.0686 -237.357 PRESSAVG: 2031000 18.6288 -3.86856 22.7241 -3.86861 -3.38249 -6.53928 22.7241 -6.53926 -25.9464 GPRESSAVG: 2031000 18.6534 -4.15358 23.0591 -3.78209 -3.33821 -6.2025 22.3735 -6.41103 -25.9779 TIMING: 2031000 CPU: 5290.21, 0.00259133/step Wall: 5290.21, 0.00259133/step, 5.7362 hours remaining, 208.972656 MB of memory in use. ENERGY: 2031000 637.0128 1819.6177 1729.0293 97.2033 -211857.2629 17824.9505 0.0000 0.0000 34465.8857 -155283.5635 298.9060 -189749.4492 -155194.0577 299.5804 -368.8677 -337.6397 563608.8370 -3.5667 -3.5542 PRESSURE: 2032000 -196.717 -22.7545 125.518 -22.7542 3.08624 -132.1 125.517 -132.101 316.66 GPRESSURE: 2032000 -133.708 -41.3341 154.261 11.5287 46.9123 -174.632 130.747 -44.1335 300.045 PRESSAVG: 2032000 -12.8314 18.1984 30.4546 18.1984 -27.9592 24.9345 30.4546 24.9345 35.4699 GPRESSAVG: 2032000 -12.8087 18.0488 30.6736 17.9531 -27.7276 24.62 30.7727 25.2782 35.1968 TIMING: 2032000 CPU: 5292.79, 0.00257817/step Wall: 5292.79, 0.00257817/step, 5.70635 hours remaining, 208.972656 MB of memory in use. ENERGY: 2032000 576.0061 1832.0509 1734.3697 100.2569 -212416.3307 18158.1428 0.0000 0.0000 34424.9664 -155590.5377 298.5512 -190015.5041 -155495.0417 299.1915 41.0099 71.0830 561083.8479 -1.7736 -1.7798 LDB: ============= START OF LOAD BALANCING ============== 5296.71 LDB: ============== END OF LOAD BALANCING =============== 5296.71 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5296.71 LDB: ============= START OF LOAD BALANCING ============== 5296.97 LDB: Largest compute 5840 load 0.023998 is 20.1% of average load 0.119647 LDB: Average compute 0.001339 is 1.1% of average load 0.119647 LDB: TIME 5296.98 LOAD: AVG 0.119647 MAX 0.166603 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.344 MB LDB: TIME 5296.98 LOAD: AVG 0.119647 MAX 0.166603 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.344 MB LDB: TIME 5296.98 LOAD: AVG 0.119647 MAX 0.166603 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.344 MB LDB: ============== END OF LOAD BALANCING =============== 5296.98 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5296.98 PRESSURE: 2033000 -212.138 39.442 6.27559 39.4404 -95.5265 127.665 6.27617 127.666 -234.232 GPRESSURE: 2033000 -184.828 12.4882 -23.7227 44.9004 -50.2188 202.186 33.3826 77.0648 -211.875 PRESSAVG: 2033000 -30.1448 -6.35917 14.9456 -6.35913 35.1963 -2.60089 14.9456 -2.60091 -1.04146 GPRESSAVG: 2033000 -30.413 -6.16375 14.676 -6.23265 35.1382 -2.64131 14.9805 -2.38407 -0.8892 TIMING: 2033000 CPU: 5295.37, 0.00258748/step Wall: 5295.37, 0.00258748/step, 5.72623 hours remaining, 207.062500 MB of memory in use. ENERGY: 2033000 576.4002 1739.5539 1742.7906 91.5853 -212420.3732 18022.8520 0.0000 0.0000 34494.5781 -155752.6132 299.1549 -190247.1913 -155651.3455 298.4924 -180.6320 -148.9739 562638.9027 1.3367 1.2787 PRESSURE: 2034000 -78.1412 107.932 -12.1472 107.931 -196.311 65.9461 -12.1468 65.9472 -274.126 GPRESSURE: 2034000 -19.4446 133.781 7.44299 -11.9818 -195.486 100.815 -20.8161 7.24837 -223.11 PRESSAVG: 2034000 31.3535 -21.3837 -0.129636 -21.3838 1.85752 5.95622 -0.129652 5.95619 -25.9292 GPRESSAVG: 2034000 31.4174 -21.0991 0.182447 -21.3237 1.82332 6.51783 -0.0759401 5.59921 -25.9491 TIMING: 2034000 CPU: 5297.96, 0.00258248/step Wall: 5297.96, 0.00258248/step, 5.71446 hours remaining, 207.289062 MB of memory in use. ENERGY: 2034000 633.2612 1800.7688 1715.9964 108.3441 -212280.2598 18065.9526 0.0000 0.0000 34550.7089 -155405.2278 299.6417 -189955.9367 -155311.0568 298.9885 -182.8591 -146.0134 560821.4738 2.4273 2.4305 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2035000 WRITING COORDINATES TO RESTART FILE AT STEP 2035000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2035000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2035000 5.46447 -36.1931 -23.0928 -36.193 136.912 -48.5647 -23.0931 -48.5662 -2.9575 GPRESSURE: 2035000 25.8383 -100.845 -32.8838 3.86642 184.907 -93.1609 -62.1291 -10.279 18.7176 PRESSAVG: 2035000 -36.4145 5.79985 25.7808 5.79982 33.1837 -4.66314 25.7808 -4.66317 13.5392 GPRESSAVG: 2035000 -36.6948 5.93579 25.1734 5.52168 33.3991 -4.89348 25.8667 -4.16085 13.6126 TIMING: 2035000 CPU: 5300.6, 0.00264373/step Wall: 5300.6, 0.00264373/step, 5.84925 hours remaining, 207.289062 MB of memory in use. ENERGY: 2035000 603.2293 1789.9788 1694.6804 114.3598 -212621.5233 18475.5227 0.0000 0.0000 34170.3749 -155773.3773 296.3432 -189943.7523 -155682.9948 298.8414 46.4731 76.4877 562198.9757 3.4361 3.4390 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2035000 PRESSURE: 2036000 -141.873 -135.144 10.4537 -135.144 36.8432 -86.1083 10.4543 -86.1082 -67.704 GPRESSURE: 2036000 -109.188 -84.0663 11.3383 -201.947 68.1971 -90.6628 13.4976 -48.4138 -33.2064 PRESSAVG: 2036000 -29.2048 -27.5162 30.0613 -27.5162 25.4636 4.07603 30.0613 4.07603 12.7767 GPRESSAVG: 2036000 -28.6368 -27.9972 30.2714 -27.3623 25.281 4.56817 29.9213 3.80817 12.4263 TIMING: 2036000 CPU: 5303.17, 0.00257061/step Wall: 5303.17, 0.00257061/step, 5.68675 hours remaining, 207.289062 MB of memory in use. ENERGY: 2036000 600.4009 1743.5375 1725.3831 87.8851 -212718.2519 18300.7461 0.0000 0.0000 34302.1560 -155958.1432 297.4861 -190260.2992 -155861.5752 298.0996 -57.5778 -24.7324 561639.2248 3.0118 3.0235 LDB: ============= START OF LOAD BALANCING ============== 5307.09 LDB: ============== END OF LOAD BALANCING =============== 5307.09 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5307.1 LDB: ============= START OF LOAD BALANCING ============== 5307.35 LDB: Largest compute 5841 load 0.023880 is 20.0% of average load 0.119665 LDB: Average compute 0.001342 is 1.1% of average load 0.119665 LDB: TIME 5307.36 LOAD: AVG 0.119665 MAX 0.165581 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.125 MB LDB: TIME 5307.36 LOAD: AVG 0.119665 MAX 0.165581 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.129 MB LDB: TIME 5307.36 LOAD: AVG 0.119665 MAX 0.165581 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.129 MB LDB: ============== END OF LOAD BALANCING =============== 5307.36 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5307.36 PRESSURE: 2037000 89.811 -40.5705 -13.4983 -40.57 286.627 0.453349 -13.4972 0.454426 56.6698 GPRESSURE: 2037000 112.902 52.5874 -51.1461 -73.6196 257.51 -37.6751 55.2439 64.6472 158.272 PRESSAVG: 2037000 -7.41224 1.53668 6.68057 1.5367 35.4441 5.33201 6.68055 5.33202 -21.3281 GPRESSAVG: 2037000 -7.78448 1.45332 6.31094 1.37789 35.3094 4.76707 6.58538 5.6908 -21.0084 TIMING: 2037000 CPU: 5305.76, 0.00258594/step Wall: 5305.76, 0.00258594/step, 5.71995 hours remaining, 206.285156 MB of memory in use. ENERGY: 2037000 609.7798 1736.2754 1717.0893 105.2349 -213058.4554 18527.7632 0.0000 0.0000 34706.2633 -155656.0495 300.9907 -190362.3128 -155568.9491 297.6711 144.3693 176.2277 559700.9522 2.2346 2.1722 PRESSURE: 2038000 197.318 -138.582 -139.766 -138.582 141.721 74.6099 -139.766 74.6118 -216.029 GPRESSURE: 2038000 184.996 -81.599 -231.578 -262.63 176.523 121.723 -34.1447 97.3205 -153.639 PRESSAVG: 2038000 -9.61968 -3.50784 -16.2671 -3.50783 27.6072 5.87422 -16.2671 5.8742 -20.61 GPRESSAVG: 2038000 -9.61404 -3.53992 -15.7914 -3.35254 27.7292 6.55984 -16.3813 5.23322 -20.7208 TIMING: 2038000 CPU: 5308.34, 0.00257995/step Wall: 5308.34, 0.00257995/step, 5.70599 hours remaining, 206.730469 MB of memory in use. ENERGY: 2038000 594.4559 1779.0252 1696.7392 93.4762 -212467.7220 18463.5899 0.0000 0.0000 34434.4575 -155405.9781 298.6335 -189840.4356 -155317.5338 299.1895 41.0032 69.2933 561872.6237 -0.8742 -0.8686 PRESSURE: 2039000 -59.0376 150.748 -8.92856 150.747 -108.969 198.7 -8.92779 198.701 -102.635 GPRESSURE: 2039000 6.04648 142.66 -7.06108 232.879 -108.317 163.274 -59.5559 210.37 -64.0009 PRESSAVG: 2039000 11.2332 1.57937 -19.3609 1.57931 -10.5079 -10.736 -19.3609 -10.7361 -0.450783 GPRESSAVG: 2039000 11.0419 1.60036 -19.1331 1.68256 -10.5594 -11.3553 -19.6107 -10.641 -0.364387 TIMING: 2039000 CPU: 5310.91, 0.00257775/step Wall: 5310.91, 0.00257775/step, 5.7004 hours remaining, 206.765625 MB of memory in use. ENERGY: 2039000 638.2228 1790.9084 1718.0700 113.5422 -212285.6653 18080.5191 0.0000 0.0000 34567.4214 -155376.9815 299.7866 -189944.4029 -155282.6029 299.3948 -90.2139 -55.4238 560110.2452 0.0915 0.0393 PRESSURE: 2040000 -14.9595 -32.396 19.7246 -32.3946 -197.993 61.6574 19.7245 61.6584 -71.4728 GPRESSURE: 2040000 -6.11403 -84.7297 -52.9677 13.6925 -169.132 -11.7763 55.0856 52.4248 2.27347 PRESSAVG: 2040000 -18.3131 -17.2897 -24.8736 -17.2897 -36.8507 25.2665 -24.8736 25.2665 50.0105 GPRESSAVG: 2040000 -18.2954 -17.5071 -25.0239 -17.386 -36.6949 25.5588 -24.653 24.8905 49.8806 TIMING: 2040000 CPU: 5313.5, 0.00258164/step Wall: 5313.5, 0.00258164/step, 5.70829 hours remaining, 206.765625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2040000 618.4532 1758.2186 1729.9986 100.0367 -212356.3738 18280.2887 0.0000 0.0000 34587.7713 -155281.6067 299.9631 -189869.3780 -155185.0556 299.8395 -94.8085 -57.6576 563050.3490 -1.7178 -1.7032 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2040000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2040000 WRITING COORDINATES TO RESTART FILE AT STEP 2040000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2040000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 5317.48 LDB: ============== END OF LOAD BALANCING =============== 5317.48 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5317.48 LDB: ============= START OF LOAD BALANCING ============== 5317.74 LDB: Largest compute 5840 load 0.024331 is 20.3% of average load 0.119624 LDB: Average compute 0.001344 is 1.1% of average load 0.119624 LDB: TIME 5317.74 LOAD: AVG 0.119624 MAX 0.166775 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.84 MB LDB: TIME 5317.74 LOAD: AVG 0.119624 MAX 0.166775 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.043 MB LDB: TIME 5317.74 LOAD: AVG 0.119624 MAX 0.166775 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.043 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5317.74 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5317.75 PRESSURE: 2041000 -56.8356 21.7169 25.5515 21.716 -11.9581 72.8349 25.5505 72.8358 45.1681 GPRESSURE: 2041000 -0.196245 -19.3969 -33.7939 -35.8224 12.9568 14.9415 83.3215 110.67 73.0176 PRESSAVG: 2041000 -31.1077 -9.36615 -25.9951 -9.36614 11.9083 -2.51333 -25.9951 -2.51334 8.74155 GPRESSAVG: 2041000 -31.0939 -9.24479 -25.9467 -9.16004 11.6319 -2.996 -25.5102 -1.87952 9.01986 TIMING: 2041000 CPU: 5316.14, 0.0026466/step Wall: 5316.14, 0.0026466/step, 5.8512 hours remaining, 206.933594 MB of memory in use. ENERGY: 2041000 637.9944 1765.5733 1715.4671 112.5310 -212261.2313 18264.9356 0.0000 0.0000 34586.3392 -155178.3907 299.9507 -189764.7300 -155088.0540 300.0148 -7.8752 28.5927 561743.0457 -3.4859 -3.4807 PRESSURE: 2042000 203.729 28.1161 -71.1326 28.1159 -34.1754 85.7783 -71.1318 85.7785 117.47 GPRESSURE: 2042000 245.514 71.4405 -18.7945 20.4972 51.136 149.292 -75.2415 69.2189 66.2791 PRESSAVG: 2042000 -14.7399 -2.20711 -10.255 -2.20718 17.0631 20.3997 -10.2551 20.3997 0.630848 GPRESSAVG: 2042000 -14.9699 -2.39447 -9.98588 -2.42995 17.4974 20.4235 -10.4831 20.2071 0.132156 TIMING: 2042000 CPU: 5318.72, 0.00257733/step Wall: 5318.72, 0.00257733/step, 5.69734 hours remaining, 207.203125 MB of memory in use. ENERGY: 2042000 592.0195 1766.8891 1726.1417 112.3270 -212176.8325 18502.3410 0.0000 0.0000 34557.2301 -154919.8841 299.6982 -189477.1143 -154821.1869 300.2532 95.6745 120.9764 563353.1404 0.9847 0.8865 PRESSURE: 2043000 -20.3321 32.0421 -52.7411 32.0419 -229.532 -66.5264 -52.7408 -66.5273 -74.5267 GPRESSURE: 2043000 11.3858 51.2942 -78.8359 -39.9937 -223.598 -96.9954 -0.944519 -21.646 -21.3512 PRESSAVG: 2043000 19.5036 23.0004 -29.9703 23.0004 -21.6438 -20.4216 -29.9703 -20.4216 7.90993 GPRESSAVG: 2043000 19.7233 23.5742 -30.679 22.6787 -21.9766 -20.3651 -29.6325 -20.3424 7.94596 TIMING: 2043000 CPU: 5321.3, 0.00257766/step Wall: 5321.3, 0.00257766/step, 5.69735 hours remaining, 207.203125 MB of memory in use. ENERGY: 2043000 586.4551 1816.1619 1734.7877 105.6217 -212433.5643 18272.6507 0.0000 0.0000 34465.3662 -155452.5209 298.9015 -189917.8872 -155361.0721 299.5624 -108.1302 -77.8546 562666.9513 1.9233 1.8976 PRESSURE: 2044000 -164.537 -64.4954 7.32582 -64.4951 -46.9992 120.001 7.32553 120.002 -9.82586 GPRESSURE: 2044000 -86.1175 -82.8204 51.7179 -95.861 -42.229 144.261 24.8768 45.3536 1.53276 PRESSAVG: 2044000 19.2545 7.92169 3.00517 7.9217 -30.5024 10.0551 3.00518 10.0551 19.2715 GPRESSAVG: 2044000 19.2016 7.53915 2.56993 8.36785 -30.8163 9.56986 3.037 10.0122 19.3548 TIMING: 2044000 CPU: 5323.87, 0.0025683/step Wall: 5323.87, 0.0025683/step, 5.67595 hours remaining, 207.203125 MB of memory in use. ENERGY: 2044000 622.0397 1813.6562 1706.2037 105.1982 -212305.8593 18182.0654 0.0000 0.0000 34407.1610 -155469.5352 298.3967 -189876.6962 -155379.9369 299.1891 -73.7874 -42.2712 562451.7184 2.6745 2.5800 LDB: ============= START OF LOAD BALANCING ============== 5327.79 LDB: ============== END OF LOAD BALANCING =============== 5327.79 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5327.79 LDB: ============= START OF LOAD BALANCING ============== 5328.05 LDB: Largest compute 5841 load 0.025181 is 21.1% of average load 0.119621 LDB: Average compute 0.001342 is 1.1% of average load 0.119621 LDB: TIME 5328.05 LOAD: AVG 0.119621 MAX 0.16347 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.699 MB LDB: TIME 5328.05 LOAD: AVG 0.119621 MAX 0.16347 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.77 MB LDB: TIME 5328.05 LOAD: AVG 0.119621 MAX 0.16347 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.77 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5328.06 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5328.06 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2045000 WRITING COORDINATES TO RESTART FILE AT STEP 2045000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2045000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2045000 83.5526 -27.8067 -106.436 -27.8052 296.176 120.601 -106.437 120.599 -170.739 GPRESSURE: 2045000 141.283 -109.306 -87.0079 45.8462 311.215 118.644 -115.966 109.122 -136.959 PRESSAVG: 2045000 4.67942 -16.8344 -2.66652 -16.8345 -25.0975 -13.0012 -2.66651 -13.0012 21.2233 GPRESSAVG: 2045000 4.37432 -16.8934 -1.99918 -17.0946 -24.8063 -12.2697 -3.15096 -13.2405 20.9334 TIMING: 2045000 CPU: 5328.24, 0.00437565/step Wall: 5328.24, 0.00437565/step, 9.66897 hours remaining, 207.957031 MB of memory in use. ENERGY: 2045000 577.9510 1723.2449 1712.3145 107.3719 -212481.2394 18324.1728 0.0000 0.0000 34510.9335 -155525.2508 299.2967 -190036.1843 -155427.6087 298.5645 69.6630 105.1798 562993.7391 0.2684 0.1671 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2045000 PRESSURE: 2046000 39.2641 71.3528 42.1177 71.3521 237.812 132.599 42.1167 132.599 30.0494 GPRESSURE: 2046000 83.0293 203.598 30.6733 50.2289 240.179 113.038 117.084 86.7348 73.6433 PRESSAVG: 2046000 7.0059 -33.5423 26.5299 -33.5423 -21.4963 -16.5706 26.5298 -16.5706 11.3667 GPRESSAVG: 2046000 7.21053 -33.2862 26.7757 -33.1272 -21.5974 -16.7068 26.3816 -16.3034 11.316 TIMING: 2046000 CPU: 5330.82, 0.00258011/step Wall: 5330.82, 0.00258011/step, 5.70062 hours remaining, 207.957031 MB of memory in use. ENERGY: 2046000 605.2908 1764.3514 1728.6704 103.2003 -212036.8856 18398.9155 0.0000 0.0000 34521.3150 -154915.1421 299.3867 -189436.4571 -154828.1295 299.1790 102.3753 132.2837 562722.4158 -1.0412 -1.0236 PRESSURE: 2047000 72.3274 70.2505 -85.612 70.249 -220.33 -21.4745 -85.612 -21.4754 -206.033 GPRESSURE: 2047000 79.5737 23.4813 33.6962 50.7613 -180.26 -100.621 -114.041 -108.158 -150.989 PRESSAVG: 2047000 -25.1072 -8.46044 46.3948 -8.46044 12.7405 4.87999 46.3948 4.88 24.9473 GPRESSAVG: 2047000 -25.3834 -8.72332 46.1625 -8.89411 12.5354 5.05631 47.1502 5.09718 25.1766 TIMING: 2047000 CPU: 5333.39, 0.00256594/step Wall: 5333.39, 0.00256594/step, 5.66858 hours remaining, 207.957031 MB of memory in use. ENERGY: 2047000 599.3724 1816.6377 1680.8766 86.2559 -211460.1037 17842.8353 0.0000 0.0000 34702.7459 -154731.3798 300.9602 -189434.1258 -154641.9305 300.4852 -118.0118 -83.8917 562354.4884 4.1935 4.1095 PRESSURE: 2048000 86.8957 -166.978 82.8032 -166.978 -163.476 -88.8213 82.802 -88.8219 -158.376 GPRESSURE: 2048000 88.0944 -155.266 21.2594 -193.88 -113.516 -94.8128 112.76 -120.555 -106.203 PRESSAVG: 2048000 26.873 -19.1599 10.8095 -19.1599 8.68281 1.33971 10.8096 1.33971 -46.1179 GPRESSAVG: 2048000 26.5746 -18.7267 11.0481 -19.2707 8.87241 1.58115 10.478 1.09544 -46.0672 TIMING: 2048000 CPU: 5335.96, 0.00257656/step Wall: 5335.96, 0.00257656/step, 5.69134 hours remaining, 207.957031 MB of memory in use. ENERGY: 2048000 562.2513 1812.4326 1726.5682 103.3452 -211849.7195 17975.0020 0.0000 0.0000 34555.5536 -155114.5666 299.6837 -189670.1202 -155023.9332 300.5249 -78.3188 -43.8749 561225.4965 -3.5207 -3.5400 LDB: ============= START OF LOAD BALANCING ============== 5339.89 LDB: ============== END OF LOAD BALANCING =============== 5339.89 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5339.89 LDB: ============= START OF LOAD BALANCING ============== 5340.15 LDB: Largest compute 5840 load 0.023635 is 19.8% of average load 0.119602 LDB: Average compute 0.001334 is 1.1% of average load 0.119602 LDB: TIME 5340.16 LOAD: AVG 0.119602 MAX 0.168002 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.211 MB LDB: TIME 5340.16 LOAD: AVG 0.119602 MAX 0.168002 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.293 MB LDB: TIME 5340.16 LOAD: AVG 0.119602 MAX 0.168002 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.293 MB LDB: ============== END OF LOAD BALANCING =============== 5340.16 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5340.16 PRESSURE: 2049000 125.876 -117.257 -118.481 -117.256 45.1847 41.9334 -118.481 41.9323 -110.218 GPRESSURE: 2049000 130.102 -107.14 -107.489 -96.5719 80.6853 4.90592 -26.9511 4.8664 -60.7519 PRESSAVG: 2049000 -18.7065 -1.34623 15.801 -1.34625 -2.24605 50.5188 15.801 50.5188 26.4197 GPRESSAVG: 2049000 -18.5465 -1.39886 15.6789 -1.57313 -2.35602 50.3672 15.6259 50.4118 26.3283 TIMING: 2049000 CPU: 5338.56, 0.00259425/step Wall: 5338.56, 0.00259425/step, 5.72969 hours remaining, 207.042969 MB of memory in use. ENERGY: 2049000 621.3124 1809.3130 1705.5847 88.5047 -213039.9285 18474.6968 0.0000 0.0000 34701.5121 -155639.0049 300.9495 -190340.5170 -155537.3854 299.3462 20.2811 50.0119 560419.4483 1.8224 1.8086 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2050000 WRITING COORDINATES TO RESTART FILE AT STEP 2050000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2050000 -274.928 174.182 -1.85929 174.182 -298.944 -16.9627 -1.85968 -16.9617 40.9428 GPRESSURE: 2050000 -251.835 157.161 -28.7821 171.592 -219.108 -42.0343 -1.20673 -12.099 37.2969 PRESSAVG: 2050000 29.3598 1.46054 -8.97839 1.46053 2.01369 -2.35878 -8.97839 -2.35872 -17.4056 GPRESSAVG: 2050000 29.3236 1.82504 -8.99713 1.33737 1.85232 -2.47715 -9.15082 -2.24729 -17.2895 TIMING: 2050000 CPU: 5341.21, 0.00265669/step Wall: 5341.21, 0.00265669/step, 5.86686 hours remaining, 207.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2050000 600.7587 1741.0005 1700.3119 108.9910 -212044.7879 18026.1540 0.0000 0.0000 34212.6145 -155654.9574 296.7095 -189867.5719 -155560.5935 298.8918 -177.6431 -144.5488 562071.7297 4.6560 4.6288 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2050000 WRITING VELOCITIES TO RESTART FILE AT STEP 2050000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2051000 6.12516 -42.4408 103.179 -42.442 -280.989 -10.2059 103.179 -10.2069 -73.6026 GPRESSURE: 2051000 42.8474 -102.633 71.2827 -19.0641 -248.676 -61.7178 38.0839 48.7114 -52.8732 PRESSAVG: 2051000 -41.301 -3.06032 2.86366 -3.06033 31.553 -8.15723 2.86367 -8.15725 14.1987 GPRESSAVG: 2051000 -41.1978 -3.48888 3.27676 -2.81634 31.7622 -7.66072 2.98202 -8.29386 14.0686 TIMING: 2051000 CPU: 5343.8, 0.00258254/step Wall: 5343.8, 0.00258254/step, 5.7024 hours remaining, 207.042969 MB of memory in use. ENERGY: 2051000 593.5168 1772.9418 1693.2874 94.7480 -212381.3230 18209.7632 0.0000 0.0000 34699.1203 -155317.9455 300.9288 -190017.0658 -155218.6436 298.8211 -116.1555 -86.2340 561325.0345 1.4835 1.5444 PRESSURE: 2052000 52.4822 100.714 69.5308 100.714 50.5166 -62.4854 69.5318 -62.4861 160.146 GPRESSURE: 2052000 64.1213 145.426 113.257 91.6331 67.2694 -2.91454 94.6598 -59.0996 223.6 PRESSAVG: 2052000 1.77918 -21.8367 13.7692 -21.8367 -9.05734 -26.7887 13.7692 -26.7887 8.18042 GPRESSAVG: 2052000 1.85093 -21.4836 13.8868 -21.9407 -8.96858 -27.2286 13.5774 -26.492 8.09255 TIMING: 2052000 CPU: 5346.37, 0.0025686/step Wall: 5346.37, 0.0025686/step, 5.6709 hours remaining, 207.042969 MB of memory in use. ENERGY: 2052000 576.6687 1820.1912 1699.4471 105.8463 -212597.3154 18368.8240 0.0000 0.0000 34625.4168 -155400.9213 300.2896 -190026.3381 -155314.3856 299.6425 87.7148 118.3303 562098.2445 0.3008 0.3250 LDB: ============= START OF LOAD BALANCING ============== 5350.29 LDB: ============== END OF LOAD BALANCING =============== 5350.29 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5350.29 LDB: ============= START OF LOAD BALANCING ============== 5350.55 LDB: Largest compute 5840 load 0.024956 is 20.9% of average load 0.119689 LDB: Average compute 0.001337 is 1.1% of average load 0.119689 LDB: TIME 5350.55 LOAD: AVG 0.119689 MAX 0.165178 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.645 MB LDB: TIME 5350.55 LOAD: AVG 0.119689 MAX 0.165178 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.645 MB LDB: TIME 5350.55 LOAD: AVG 0.119689 MAX 0.165178 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.645 MB LDB: ============== END OF LOAD BALANCING =============== 5350.56 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5350.56 PRESSURE: 2053000 29.0839 13.0555 -45.0921 13.0546 181.099 11.1752 -45.0918 11.1758 224.628 GPRESSURE: 2053000 35.7611 18.3246 14.6846 -23.2562 151.204 -50.8709 -26.4571 17.3975 345.933 PRESSAVG: 2053000 -4.95149 4.16634 -5.22408 4.16633 11.8709 32.3222 -5.22404 32.3221 -23.6828 GPRESSAVG: 2053000 -5.23058 4.10012 -5.38901 4.26425 11.6851 32.6553 -4.70531 32.0003 -23.2265 TIMING: 2053000 CPU: 5348.95, 0.00258529/step Wall: 5348.95, 0.00258529/step, 5.70704 hours remaining, 207.394531 MB of memory in use. ENERGY: 2053000 567.6717 1767.9264 1726.1169 107.8394 -212276.4071 18203.5180 0.0000 0.0000 34721.4983 -155181.8365 301.1228 -189903.3347 -155089.0620 299.1024 144.9367 177.6327 560633.4168 -5.5878 -5.5907 PRESSURE: 2054000 -6.01646 -25.7734 -34.5381 -25.7721 31.3487 -141.18 -34.5382 -141.179 -298.596 GPRESSURE: 2054000 39.4852 -18.6123 -103.294 -88.3378 66.7539 -118.425 -39.4292 -101.758 -278.79 PRESSAVG: 2054000 -13.6932 -10.5602 1.40671 -10.5602 8.53401 7.01571 1.4067 7.01579 -1.68878 GPRESSAVG: 2054000 -13.5066 -10.2659 1.24408 -10.5973 8.59585 6.6003 0.963229 7.18851 -1.8881 TIMING: 2054000 CPU: 5351.53, 0.00257687/step Wall: 5351.53, 0.00257687/step, 5.68773 hours remaining, 207.636719 MB of memory in use. ENERGY: 2054000 617.7571 1751.5956 1696.1961 97.3577 -212117.1497 18125.7127 0.0000 0.0000 34460.0103 -155368.5201 298.8551 -189828.5304 -155276.1794 299.4019 -91.0880 -57.5171 564010.8887 -2.2827 -2.2663 PRESSURE: 2055000 56.5282 12.9273 69.8832 12.9259 -48.0415 22.9152 69.8838 22.9159 92.0293 GPRESSURE: 2055000 89.7138 -34.1274 57.9845 58.4256 7.6532 31.695 122.975 -21.8139 104.514 PRESSAVG: 2055000 19.7595 28.8469 -11.8144 28.8469 7.6217 -16.5145 -11.8144 -16.5145 -14.6648 GPRESSAVG: 2055000 20.0215 29.2801 -11.8423 28.1994 7.66865 -16.5058 -11.1449 -16.3177 -14.8488 TIMING: 2055000 CPU: 5354.1, 0.0025768/step Wall: 5354.1, 0.0025768/step, 5.68686 hours remaining, 207.722656 MB of memory in use. ENERGY: 2055000 630.1233 1779.8948 1708.9776 101.4326 -212345.6633 18300.4408 0.0000 0.0000 34386.6210 -155438.1733 298.2186 -189824.7942 -155343.9908 298.5664 33.5053 67.2937 560519.0424 4.2388 4.2804 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2055000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2055000 WRITING COORDINATES TO RESTART FILE AT STEP 2055000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2055000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2056000 341.951 64.4834 48.0538 64.4839 46.7168 114.564 48.0537 114.563 4.21823 GPRESSURE: 2056000 386.404 81.5896 56.6978 44.2727 99.5907 94.4948 116.412 183.285 4.18949 PRESSAVG: 2056000 -3.21536 4.16862 20.1219 4.16865 18.384 7.43736 20.1218 7.43735 -20.958 GPRESSAVG: 2056000 -3.51202 3.73148 20.0178 4.44451 18.5604 7.48924 19.9062 7.55056 -20.797 TIMING: 2056000 CPU: 5356.72, 0.00261326/step Wall: 5356.72, 0.00261326/step, 5.7666 hours remaining, 207.722656 MB of memory in use. ENERGY: 2056000 603.7130 1762.1637 1723.4143 99.8627 -212562.4980 18444.9433 0.0000 0.0000 34837.4036 -155090.9974 302.1280 -189928.4011 -155000.3329 299.4969 130.9620 163.3948 561746.9456 -1.9298 -1.9162 LDB: ============= START OF LOAD BALANCING ============== 5360.64 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 5360.64 LDB: =============== DONE WITH MIGRATION ================ 5360.64 LDB: ============= START OF LOAD BALANCING ============== 5360.9 LDB: Largest compute 5841 load 0.023901 is 20.0% of average load 0.119679 LDB: Average compute 0.001337 is 1.1% of average load 0.119679 LDB: TIME 5360.91 LOAD: AVG 0.119679 MAX 0.165717 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.254 MB LDB: TIME 5360.91 LOAD: AVG 0.119679 MAX 0.165717 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.5 MB LDB: TIME 5360.91 LOAD: AVG 0.119679 MAX 0.165717 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.5 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5360.91 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5360.91 PRESSURE: 2057000 182.1 -11.2128 115.168 -11.2128 -105.802 102.498 115.169 102.498 -85.2187 GPRESSURE: 2057000 169.089 -89.3008 122.497 16.4245 -62.2378 91.0005 123.111 126.365 -33.3062 PRESSAVG: 2057000 -27.5968 2.14557 -8.07417 2.14554 21.9043 -6.09795 -8.07416 -6.09798 14.7278 GPRESSAVG: 2057000 -27.3935 2.58862 -8.19663 1.90978 21.8736 -6.2404 -8.16531 -6.52076 14.7793 TIMING: 2057000 CPU: 5359.3, 0.00258555/step Wall: 5359.3, 0.00258555/step, 5.70472 hours remaining, 209.054688 MB of memory in use. ENERGY: 2057000 615.2420 1793.3917 1724.6493 105.5658 -212568.6889 18414.0438 0.0000 0.0000 34484.8207 -155430.9755 299.0702 -189915.7962 -155335.0533 299.3449 -2.9736 24.5149 561978.5546 3.0118 3.0865 PRESSURE: 2058000 228.745 -54.9622 13.9588 -54.962 -192.986 51.8569 13.9591 51.8581 -136.283 GPRESSURE: 2058000 241.985 -43.8828 -13.5361 -82.0821 -133.179 95.2623 -43.4347 22.571 -113.873 PRESSAVG: 2058000 -6.01742 1.65101 2.81293 1.65106 16.0487 27.3069 2.81296 27.307 -4.75186 GPRESSAVG: 2058000 -6.03343 1.27115 2.90524 1.53479 16.181 27.5451 2.71366 27.2146 -4.8467 TIMING: 2058000 CPU: 5361.88, 0.00257461/step Wall: 5361.88, 0.00257461/step, 5.67988 hours remaining, 209.257812 MB of memory in use. ENERGY: 2058000 604.1158 1804.4700 1709.4554 90.9248 -212328.6065 18361.3773 0.0000 0.0000 34604.4892 -155153.7740 300.1081 -189758.2632 -155068.2709 299.5130 -33.5082 -1.6891 563005.6505 1.7598 1.7670 PRESSURE: 2059000 -76.1148 -27.3265 -196.887 -27.3256 -87.4883 -27.0795 -196.886 -27.0792 -100.494 GPRESSURE: 2059000 -42.0137 -0.104686 -127.47 -63.9377 -46.6898 3.44371 -160.683 -63.9489 -69.9669 PRESSAVG: 2059000 -26.8275 8.2995 -7.38602 8.29949 46.835 -39.6184 -7.38603 -39.6183 -5.12728 GPRESSAVG: 2059000 -26.7541 8.16844 -7.50055 8.1757 47.1368 -39.8062 -7.42298 -39.5323 -5.37559 TIMING: 2059000 CPU: 5364.45, 0.00257524/step Wall: 5364.45, 0.00257524/step, 5.68055 hours remaining, 209.257812 MB of memory in use. ENERGY: 2059000 604.6481 1762.3877 1702.0155 113.9016 -212432.2887 18309.7683 0.0000 0.0000 34519.0863 -155420.4812 299.3674 -189939.5674 -155322.0457 299.2235 -88.0325 -52.8901 562825.9776 4.9601 5.0024 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2060000 WRITING COORDINATES TO RESTART FILE AT STEP 2060000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2060000 -44.7134 -112.59 97.8676 -112.59 -75.7017 87.4208 97.8685 87.4223 -285.525 GPRESSURE: 2060000 10.7597 -101.815 112.438 -167.907 -95.8412 47.3048 68.5903 -2.99571 -218.635 PRESSAVG: 2060000 -0.123479 -9.18092 -14.8212 -9.18091 0.809146 -7.67664 -14.8212 -7.67671 8.06712 GPRESSAVG: 2060000 0.0166008 -9.30896 -14.6035 -9.20643 0.2362 -7.82335 -15.3795 -7.41396 8.40181 TIMING: 2060000 CPU: 5367.04, 0.00258908/step Wall: 5367.04, 0.00258908/step, 5.71037 hours remaining, 209.257812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2060000 625.4753 1752.8492 1691.1170 110.5576 -211991.0927 18044.0191 0.0000 0.0000 34654.7524 -155112.3222 300.5440 -189767.0746 -155024.8532 299.3220 -135.3135 -101.2387 562061.6483 2.9176 2.8849 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2060000 WRITING VELOCITIES TO RESTART FILE AT STEP 2060000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 5370.98 LDB: ============== END OF LOAD BALANCING =============== 5370.98 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5370.98 LDB: ============= START OF LOAD BALANCING ============== 5371.24 LDB: Largest compute 5841 load 0.024058 is 20.1% of average load 0.119629 LDB: Average compute 0.001343 is 1.1% of average load 0.119629 LDB: TIME 5371.24 LOAD: AVG 0.119629 MAX 0.164054 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.824 MB LDB: TIME 5371.24 LOAD: AVG 0.119629 MAX 0.164054 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.828 MB LDB: TIME 5371.24 LOAD: AVG 0.119629 MAX 0.164054 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.828 MB LDB: ============== END OF LOAD BALANCING =============== 5371.24 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5371.25 PRESSURE: 2061000 -50.7716 41.6033 67.7763 41.603 -81.9333 -73.2157 67.7756 -73.2152 -166.8 GPRESSURE: 2061000 -20.3993 -28.4212 24.8322 70.6293 -40.8618 -48.5725 74.6594 -42.2972 -133.84 PRESSAVG: 2061000 4.71718 17.8608 27.6152 17.8607 -11.0911 -8.92124 27.6152 -8.92122 -8.59668 GPRESSAVG: 2061000 5.01807 18.0236 27.2879 17.9965 -11.1205 -8.73629 27.9277 -9.10619 -8.93324 TIMING: 2061000 CPU: 5369.64, 0.00259655/step Wall: 5369.64, 0.00259655/step, 5.72612 hours remaining, 207.515625 MB of memory in use. ENERGY: 2061000 619.6677 1768.0014 1747.4927 93.2818 -212027.3563 18164.7360 0.0000 0.0000 34671.9290 -154962.2479 300.6929 -189634.1769 -154862.6973 299.6918 -99.8349 -65.0336 562977.1925 -4.9902 -5.0119 PRESSURE: 2062000 346.552 -51.6653 -65.4031 -51.6647 100.058 96.2815 -65.4043 96.2809 6.33196 GPRESSURE: 2062000 363.314 -81.8961 11.2713 -8.72319 131.587 24.0706 -50.4242 85.6439 61.0846 PRESSAVG: 2062000 22.8217 -37.631 1.3338 -37.631 9.21325 -25.1254 1.3338 -25.1254 -35.629 GPRESSAVG: 2062000 22.7945 -37.6515 1.85806 -37.2925 9.4397 -24.9385 1.01821 -24.9722 -35.4734 TIMING: 2062000 CPU: 5372.21, 0.00257458/step Wall: 5372.21, 0.00257458/step, 5.67695 hours remaining, 207.718750 MB of memory in use. ENERGY: 2062000 568.4826 1809.7532 1743.2164 108.2403 -212226.0319 18308.1681 0.0000 0.0000 34601.9200 -155086.2511 300.0858 -189688.1711 -154996.6389 300.2014 150.9804 185.3286 561987.1060 -1.1980 -1.0797 PRESSURE: 2063000 73.476 185.771 -10.4737 185.772 296.486 -26.0941 -10.4753 -26.0939 115.8 GPRESSURE: 2063000 88.163 131.832 127.272 120.694 351.71 -19.5324 -48.955 29.4619 141.499 PRESSAVG: 2063000 2.11563 2.08382 19.5549 2.0838 19.4025 -8.23968 19.5549 -8.23971 -5.61757 GPRESSAVG: 2063000 2.27914 2.24688 19.2546 2.08187 19.3927 -7.89661 19.7196 -8.35591 -5.50329 TIMING: 2063000 CPU: 5374.79, 0.00257471/step Wall: 5374.79, 0.00257471/step, 5.67652 hours remaining, 207.718750 MB of memory in use. ENERGY: 2063000 593.6642 1775.6676 1723.9574 100.1083 -212065.6819 18229.8773 0.0000 0.0000 34506.4438 -155135.9633 299.2578 -189642.4071 -155045.3365 300.4580 161.9206 193.7906 562049.9630 5.3002 5.3895 PRESSURE: 2064000 -96.5002 -129.347 -120.657 -129.347 -60.8017 -149.027 -120.657 -149.027 -232.585 GPRESSURE: 2064000 -62.969 -68.0496 -85.2379 -121.258 -66.9271 -44.7308 -163.032 -166.662 -160.983 PRESSAVG: 2064000 -8.09819 4.28863 -3.21052 4.28862 -3.72224 -9.72754 -3.21049 -9.72757 -13.8922 GPRESSAVG: 2064000 -8.39611 4.34637 -3.03985 3.99692 -3.74794 -10.4744 -3.34445 -9.52599 -13.3559 TIMING: 2064000 CPU: 5377.37, 0.00258214/step Wall: 5377.37, 0.00258214/step, 5.69217 hours remaining, 207.718750 MB of memory in use. ENERGY: 2064000 642.0836 1775.2167 1733.0092 103.6971 -212076.0463 18182.4837 0.0000 0.0000 34582.8596 -155056.6963 299.9205 -189639.5559 -154968.0978 299.3958 -129.9622 -96.9596 563111.1463 -8.5709 -8.5000 LDB: ============= START OF LOAD BALANCING ============== 5381.3 LDB: ============== END OF LOAD BALANCING =============== 5381.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5381.3 LDB: ============= START OF LOAD BALANCING ============== 5381.56 LDB: Largest compute 5841 load 0.023841 is 19.9% of average load 0.119661 LDB: Average compute 0.001343 is 1.1% of average load 0.119661 LDB: TIME 5381.56 LOAD: AVG 0.119661 MAX 0.165346 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.824 MB LDB: TIME 5381.56 LOAD: AVG 0.119661 MAX 0.165346 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.824 MB LDB: TIME 5381.56 LOAD: AVG 0.119661 MAX 0.165346 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.824 MB LDB: ============== END OF LOAD BALANCING =============== 5381.56 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5381.57 PRESSURE: 2065000 65.4855 30.622 25.6698 30.6206 -28.9448 172.376 25.6704 172.377 71.1697 GPRESSURE: 2065000 82.345 41.579 20.4322 -5.60319 51.3915 51.0729 -19.1043 144.793 62.4612 PRESSAVG: 2065000 6.17687 -7.68811 -8.08323 -7.68813 -28.3245 2.56064 -8.08324 2.56062 30.9894 GPRESSAVG: 2065000 6.31329 -7.90959 -8.45566 -7.5657 -28.1715 2.80392 -7.97077 2.46851 30.7483 TIMING: 2065000 CPU: 5379.96, 0.00259331/step Wall: 5379.96, 0.00259331/step, 5.71608 hours remaining, 207.335938 MB of memory in use. ENERGY: 2065000 582.1945 1795.7395 1706.4262 102.5171 -211977.9831 18066.0610 0.0000 0.0000 34500.0977 -155224.9472 299.2027 -189725.0449 -155139.6664 299.5991 35.9035 65.3992 561184.1442 2.9473 2.9633 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2065000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2065000 WRITING COORDINATES TO RESTART FILE AT STEP 2065000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2065000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2066000 -84.839 78.3292 93.0865 78.3282 -298.909 96.2313 93.0869 96.2323 -145.342 GPRESSURE: 2066000 -96.6844 59.1803 55.9399 40.1687 -197.395 64.2256 172.257 96.4702 -122.503 PRESSAVG: 2066000 21.9133 -31.5036 11.019 -31.5036 -16.8633 -18.6604 11.019 -18.6604 13.3657 GPRESSAVG: 2066000 22.0129 -31.641 10.9677 -31.5293 -16.9566 -18.6956 10.865 -18.6263 13.6348 TIMING: 2066000 CPU: 5382.6, 0.00263918/step Wall: 5382.6, 0.00263918/step, 5.81647 hours remaining, 207.589844 MB of memory in use. ENERGY: 2066000 629.0169 1804.7962 1721.5909 112.7842 -212190.7728 18115.0127 0.0000 0.0000 34541.1001 -155266.4718 299.5583 -189807.5719 -155177.8765 299.5617 -176.3632 -138.8608 561962.1030 6.1386 6.2303 PRESSURE: 2067000 40.9722 138.298 37.4567 138.298 -381.31 -9.41321 37.4574 -9.41205 -197.189 GPRESSURE: 2067000 63.3171 109.132 -58.9665 127.004 -368.807 -10.8799 59.5775 23.3647 -136.856 PRESSAVG: 2067000 9.81471 0.939081 -9.99767 0.939083 -10.8946 -5.02001 -9.99768 -5.02005 1.84064 GPRESSAVG: 2067000 9.71079 0.675942 -9.64015 1.0808 -10.8303 -4.95486 -9.83018 -5.18427 1.68473 TIMING: 2067000 CPU: 5385.18, 0.0025759/step Wall: 5385.18, 0.0025759/step, 5.67628 hours remaining, 207.589844 MB of memory in use. ENERGY: 2067000 592.1137 1843.9152 1723.7561 94.7428 -211786.4569 17992.5974 0.0000 0.0000 34393.4199 -155145.9117 298.2776 -189539.3317 -155051.9319 299.3028 -179.1756 -147.4489 564218.6127 0.2536 0.1884 PRESSURE: 2068000 -120.912 73.8328 -36.8516 73.8326 71.4269 39.0268 -36.8522 39.0284 65.7448 GPRESSURE: 2068000 -89.8618 16.4216 -97.7889 105.483 145.188 23.5302 -42.3018 61.5502 56.8635 PRESSAVG: 2068000 1.41633 -19.3772 0.430855 -19.3772 21.363 -10.0449 0.43086 -10.0449 -13.6288 GPRESSAVG: 2068000 1.37644 -19.4921 0.633998 -19.3741 21.5876 -9.62663 0.451303 -10.3145 -13.6186 TIMING: 2068000 CPU: 5387.75, 0.00257568/step Wall: 5387.75, 0.00257568/step, 5.67507 hours remaining, 207.589844 MB of memory in use. ENERGY: 2068000 572.8735 1891.1511 1702.5377 112.5712 -212464.6045 18348.3875 0.0000 0.0000 34648.0878 -155188.9956 300.4862 -189837.0834 -155096.8496 299.7132 5.4200 37.3967 561635.3345 3.0502 3.1151 LDB: ============= START OF LOAD BALANCING ============== 5391.68 LDB: ============== END OF LOAD BALANCING =============== 5391.68 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5391.68 LDB: ============= START OF LOAD BALANCING ============== 5391.94 LDB: Largest compute 5840 load 0.025290 is 21.1% of average load 0.119630 LDB: Average compute 0.001341 is 1.1% of average load 0.119630 LDB: TIME 5391.94 LOAD: AVG 0.11963 MAX 0.162215 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.289 MB LDB: TIME 5391.94 LOAD: AVG 0.11963 MAX 0.162215 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.301 MB LDB: TIME 5391.94 LOAD: AVG 0.11963 MAX 0.162215 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.301 MB LDB: ============== END OF LOAD BALANCING =============== 5391.94 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5391.95 PRESSURE: 2069000 -148.583 76.0187 5.09822 76.0192 -53.3348 154.225 5.09864 154.225 50.8413 GPRESSURE: 2069000 -152.299 -27.3541 -29.2546 99.3705 15.7821 169.697 40.9961 64.6808 88.3647 PRESSAVG: 2069000 -25.1599 -7.40252 12.6169 -7.40252 -28.4731 32.7227 12.6169 32.7227 30.3655 GPRESSAVG: 2069000 -25.1021 -7.19635 12.3989 -7.44564 -28.3751 32.3712 12.9611 32.9093 30.4422 TIMING: 2069000 CPU: 5390.34, 0.00258689/step Wall: 5390.34, 0.00258689/step, 5.69905 hours remaining, 207.269531 MB of memory in use. ENERGY: 2069000 606.5465 1863.9519 1729.1698 87.2567 -211863.8848 18135.5852 0.0000 0.0000 34632.5384 -154808.8362 300.3513 -189441.3746 -154717.0241 300.2534 -50.3587 -16.0508 561602.2627 -7.7558 -7.6783 PRESSURE: 2070000 219.31 -36.8715 129.611 -36.8719 -107.348 59.6966 129.612 59.6945 -10.9139 GPRESSURE: 2070000 234.415 -35.2526 101.635 -72.1633 -84.3582 76.2536 122.071 127.142 68.9423 PRESSAVG: 2070000 -3.85008 -10.5784 -15.6293 -10.5784 0.41227 -6.57807 -15.6293 -6.57808 18.5713 GPRESSAVG: 2070000 -3.76467 -10.4595 -15.7295 -10.5068 0.42533 -6.38126 -15.562 -6.48882 18.7007 TIMING: 2070000 CPU: 5392.92, 0.00257723/step Wall: 5392.92, 0.00257723/step, 5.67707 hours remaining, 207.546875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2070000 625.3625 1808.3148 1712.1150 99.3544 -212350.2780 18378.0471 0.0000 0.0000 34769.4622 -154957.6220 301.5388 -189727.0841 -154872.2207 301.1891 33.6826 72.9997 560565.4658 5.0445 5.1205 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2070000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2070000 WRITING COORDINATES TO RESTART FILE AT STEP 2070000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2070000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2071000 -168.403 202.884 54.6123 202.883 -435.561 -172.842 54.6126 -172.843 -174.778 GPRESSURE: 2071000 -159.33 88.1786 74.3839 175.097 -381.668 -208.214 54.4816 -45.6658 -121.679 PRESSAVG: 2071000 8.39609 8.54637 12.2353 8.5464 -5.76777 -13.6869 12.2353 -13.6869 10.3496 GPRESSAVG: 2071000 8.26665 8.7295 12.2758 8.48704 -5.70808 -13.7684 11.8344 -13.8052 10.3895 TIMING: 2071000 CPU: 5395.54, 0.00262294/step Wall: 5395.54, 0.00262294/step, 5.77703 hours remaining, 207.546875 MB of memory in use. ENERGY: 2071000 580.3179 1764.0524 1708.3302 94.0539 -211795.8535 17808.7671 0.0000 0.0000 34709.6568 -155130.6753 301.0201 -189840.3321 -155033.6887 300.7273 -259.5807 -220.8927 561970.5101 4.3260 4.3160 PRESSURE: 2072000 -117.934 69.2997 80.9781 69.2991 -24.1349 -38.1482 80.9778 -38.1476 50.6239 GPRESSURE: 2072000 -72.7207 93.7209 -6.56047 4.84055 40.6224 -9.09237 63.8584 -98.0339 66.0019 PRESSAVG: 2072000 -14.4542 9.49437 0.165342 9.49437 1.91346 12.5025 0.165331 12.5025 21.9556 GPRESSAVG: 2072000 -14.0538 9.06028 0.150217 9.50745 2.18117 12.4375 0.141209 12.748 21.696 TIMING: 2072000 CPU: 5398.12, 0.00257397/step Wall: 5398.12, 0.00257397/step, 5.66845 hours remaining, 207.546875 MB of memory in use. ENERGY: 2072000 610.0272 1789.8925 1686.2407 102.3047 -212619.3431 18387.4491 0.0000 0.0000 34639.2460 -155404.1829 300.4095 -190043.4289 -155306.3352 299.5703 -30.4818 11.3012 561512.3503 3.1383 3.2745 LDB: ============= START OF LOAD BALANCING ============== 5402.04 LDB: ============== END OF LOAD BALANCING =============== 5402.04 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5402.04 LDB: ============= START OF LOAD BALANCING ============== 5402.3 LDB: Largest compute 5840 load 0.024876 is 20.8% of average load 0.119750 LDB: Average compute 0.001346 is 1.1% of average load 0.119750 LDB: TIME 5402.31 LOAD: AVG 0.11975 MAX 0.166068 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.699 MB LDB: TIME 5402.31 LOAD: AVG 0.11975 MAX 0.166068 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.723 MB LDB: TIME 5402.31 LOAD: AVG 0.11975 MAX 0.166068 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.723 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5402.31 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5402.31 PRESSURE: 2073000 71.1576 -28.8753 22.5364 -28.8741 23.2281 -58.6074 22.5354 -58.608 -41.6549 GPRESSURE: 2073000 165.45 -94.2775 -54.8544 31.1853 29.7176 -4.11484 100.591 -112.05 -39.4214 PRESSAVG: 2073000 12.295 10.731 -25.763 10.731 -8.26231 9.10685 -25.763 9.10688 13.536 GPRESSAVG: 2073000 12.3449 11.2896 -25.785 10.5481 -8.23909 9.148 -25.3287 8.92957 13.2544 TIMING: 2073000 CPU: 5400.71, 0.00259442/step Wall: 5400.71, 0.00259442/step, 5.71276 hours remaining, 206.160156 MB of memory in use. ENERGY: 2073000 610.3987 1827.8689 1694.9859 95.0357 -212641.7362 18374.9880 0.0000 0.0000 34582.2777 -155456.1812 299.9154 -190038.4590 -155356.2952 299.0052 17.5769 51.9156 561643.0221 5.8562 5.7868 PRESSURE: 2074000 297.717 -54.1863 -83.8442 -54.1847 -301.991 -34.8829 -83.844 -34.8829 139.236 GPRESSURE: 2074000 312.8 -0.603338 -70.3772 -115.442 -229.071 -54.1761 -24.7837 -8.96429 159.468 PRESSAVG: 2074000 21.0298 3.91801 -6.53574 3.91802 -12.5923 1.74317 -6.53572 1.7432 -2.74377 GPRESSAVG: 2074000 21.0159 3.87437 -6.66229 3.92812 -12.4282 1.5598 -6.41546 1.79226 -2.92707 TIMING: 2074000 CPU: 5403.29, 0.00258167/step Wall: 5403.29, 0.00258167/step, 5.68398 hours remaining, 206.183594 MB of memory in use. ENERGY: 2074000 576.9171 1795.4616 1686.9491 102.3808 -212292.0892 18262.6693 0.0000 0.0000 34383.1051 -155484.6061 298.1881 -189867.7112 -155388.3236 298.9767 44.9875 81.0659 562004.0370 1.8979 1.8869 PRESSURE: 2075000 -43.3181 -46.5492 -130.37 -46.5477 8.47951 96.8503 -130.37 96.8499 -118.601 GPRESSURE: 2075000 -38.6672 -29.1978 -117.009 -46.4964 68.3737 104.929 -159.95 48.9007 -78.6056 PRESSAVG: 2075000 -20.2884 -6.69593 7.72885 -6.69593 10.0742 -18.2752 7.72884 -18.2752 -6.65466 GPRESSAVG: 2075000 -20.4811 -6.79986 8.18583 -6.21189 10.0017 -18.4336 7.36954 -17.8913 -6.44525 TIMING: 2075000 CPU: 5405.87, 0.00258097/step Wall: 5405.87, 0.00258097/step, 5.68171 hours remaining, 206.441406 MB of memory in use. ENERGY: 2075000 588.2922 1783.6272 1730.3866 83.7959 -212270.5558 18219.2829 0.0000 0.0000 34645.7573 -155219.4138 300.4660 -189865.1710 -155127.6484 298.9338 -51.1465 -16.2997 560629.8536 -5.6229 -5.6415 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2075000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2075000 WRITING COORDINATES TO RESTART FILE AT STEP 2075000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2075000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2076000 137.186 228.337 69.3343 228.337 24.9555 37.4663 69.3343 37.4653 81.3833 GPRESSURE: 2076000 209.386 193.573 90.542 204.256 22.5823 8.81667 48.1417 -39.8761 107.084 PRESSAVG: 2076000 29.9429 17.8316 -2.41404 17.8317 -0.468895 3.93603 -2.41403 3.93601 -19.2577 GPRESSAVG: 2076000 30.3386 17.9371 -2.70047 17.6851 -0.717932 3.73217 -2.5685 3.42901 -19.2167 TIMING: 2076000 CPU: 5408.47, 0.0025968/step Wall: 5408.47, 0.0025968/step, 5.71584 hours remaining, 206.441406 MB of memory in use. ENERGY: 2076000 563.8508 1792.7822 1702.7381 89.6374 -212346.3977 18378.2398 0.0000 0.0000 34678.3611 -155140.7883 300.7487 -189819.1494 -155053.9366 299.6873 81.1748 113.0174 562234.3258 3.4054 3.4680 LDB: ============= START OF LOAD BALANCING ============== 5412.39 LDB: ============== END OF LOAD BALANCING =============== 5412.39 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5412.4 LDB: ============= START OF LOAD BALANCING ============== 5412.66 LDB: Largest compute 5840 load 0.025013 is 20.9% of average load 0.119653 LDB: Average compute 0.001343 is 1.1% of average load 0.119653 LDB: TIME 5412.66 LOAD: AVG 0.119653 MAX 0.164756 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.613 MB LDB: TIME 5412.66 LOAD: AVG 0.119653 MAX 0.164756 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.633 MB LDB: TIME 5412.66 LOAD: AVG 0.119653 MAX 0.164756 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.633 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5412.66 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5412.67 PRESSURE: 2077000 131.887 -40.4261 -0.489086 -40.4263 -64.9234 -89.8176 -0.488149 -89.816 88.3415 GPRESSURE: 2077000 130.914 -125.755 11.4201 9.99934 5.99674 -146.916 65.4529 10.5872 113.407 PRESSAVG: 2077000 19.576 9.20613 5.76426 9.20609 10.1604 -11.0154 5.76425 -11.0154 -20.5072 GPRESSAVG: 2077000 19.2169 9.05991 6.00876 9.77868 10.7032 -11.1524 5.66788 -10.5279 -20.6955 TIMING: 2077000 CPU: 5411.06, 0.0025927/step Wall: 5411.06, 0.0025927/step, 5.70609 hours remaining, 206.304688 MB of memory in use. ENERGY: 2077000 576.8945 1764.6980 1722.5161 99.4791 -212089.9507 18205.2853 0.0000 0.0000 34518.4101 -155202.6676 299.3616 -189721.0777 -155110.4890 300.3936 51.7682 83.4393 561007.5165 3.0764 3.0748 PRESSURE: 2078000 41.554 -150.507 50.2958 -150.508 -203.225 131.142 50.2954 131.142 105.986 GPRESSURE: 2078000 48.1949 -145.42 43.8994 -102.608 -176.223 143.078 120.182 79.681 172.488 PRESSAVG: 2078000 21.7972 7.67321 -6.04606 7.67319 -22.5542 -10.6847 -6.04605 -10.6847 -7.30032 GPRESSAVG: 2078000 21.9654 7.65836 -6.07918 7.6157 -22.9759 -10.6716 -5.76154 -10.786 -7.20351 TIMING: 2078000 CPU: 5413.64, 0.00257605/step Wall: 5413.64, 0.00257605/step, 5.66874 hours remaining, 206.750000 MB of memory in use. ENERGY: 2078000 608.2532 1815.3118 1718.5317 105.9836 -212573.5784 18369.8540 0.0000 0.0000 34419.9031 -155535.7411 298.5072 -189955.6442 -155451.5041 299.1333 -18.5614 14.8197 563038.6631 -2.6858 -2.7380 PRESSURE: 2079000 -475.301 -11.8654 -27.5641 -11.8653 -150.435 -63.4986 -27.5649 -63.4996 -257.139 GPRESSURE: 2079000 -397.532 -12.8058 -96.4423 -40.0345 -116.544 -36.3994 51.0918 -89.8827 -252.721 PRESSAVG: 2079000 -3.77652 -19.3905 -7.57656 -19.3905 10.0594 9.28064 -7.57658 9.2807 -10.1967 GPRESSAVG: 2079000 -3.94593 -19.0844 -7.8031 -19.5541 10.1832 8.98419 -7.85993 9.06973 -10.1835 TIMING: 2079000 CPU: 5416.21, 0.00257508/step Wall: 5416.21, 0.00257508/step, 5.66589 hours remaining, 206.750000 MB of memory in use. ENERGY: 2079000 590.2470 1843.1765 1699.5344 98.8320 -211725.2061 17789.3784 0.0000 0.0000 34523.2795 -155180.7585 299.4038 -189704.0380 -155088.2855 299.0085 -294.2919 -255.5990 563311.3779 -1.3046 -1.3154 PRESSURE: 2080000 64.7153 -72.3403 -110.783 -72.3389 -61.6402 -59.5651 -110.783 -59.5655 21.3812 GPRESSURE: 2080000 132.618 60.6514 -73.2124 -112.957 6.94542 -46.3514 -94.8939 -9.79734 -17.4049 PRESSAVG: 2080000 31.4584 -22.9279 -16.5886 -22.9279 -5.91175 6.16118 -16.5886 6.16116 -33.9252 GPRESSAVG: 2080000 31.8245 -23.2156 -16.4203 -22.8933 -6.26112 6.32779 -16.3846 5.88826 -33.9539 TIMING: 2080000 CPU: 5418.79, 0.00257616/step Wall: 5418.79, 0.00257616/step, 5.66755 hours remaining, 206.750000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2080000 593.6744 1761.5818 1744.6334 103.3199 -212212.7343 18245.2373 0.0000 0.0000 34609.5912 -155154.6964 300.1523 -189764.2876 -155056.7320 299.4905 8.1521 40.7195 562665.6942 -2.7929 -2.7968 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2080000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2080000 WRITING COORDINATES TO RESTART FILE AT STEP 2080000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2080000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 5422.84 LDB: ============== END OF LOAD BALANCING =============== 5422.84 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5422.84 LDB: ============= START OF LOAD BALANCING ============== 5423.1 LDB: Largest compute 5840 load 0.025546 is 21.4% of average load 0.119648 LDB: Average compute 0.001348 is 1.1% of average load 0.119648 LDB: TIME 5423.1 LOAD: AVG 0.119648 MAX 0.163561 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.488 MB LDB: TIME 5423.1 LOAD: AVG 0.119648 MAX 0.163561 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.488 MB LDB: TIME 5423.1 LOAD: AVG 0.119648 MAX 0.163561 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.488 MB LDB: ============== END OF LOAD BALANCING =============== 5423.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5423.11 PRESSURE: 2081000 1.26875 138.722 -52.4178 138.722 127.234 6.61549 -52.4184 6.6161 59.5941 GPRESSURE: 2081000 23.2547 135.356 -112.306 161.265 181.574 -36.8167 -63.8448 34.3608 77.2333 PRESSAVG: 2081000 -6.57619 -23.8561 -20.8504 -23.8561 23.3462 15.4628 -20.8504 15.4627 -6.18163 GPRESSAVG: 2081000 -6.70352 -23.7612 -21.1934 -24.1597 23.3639 15.5075 -20.8025 15.7416 -6.19852 TIMING: 2081000 CPU: 5421.5, 0.00271248/step Wall: 5421.5, 0.00271248/step, 5.96669 hours remaining, 206.417969 MB of memory in use. ENERGY: 2081000 603.9292 1792.9570 1708.9728 102.4529 -212379.2950 18337.0818 0.0000 0.0000 34603.2204 -155230.6809 300.0971 -189833.9013 -155131.9201 299.9472 62.6991 94.0207 560470.4672 3.5295 3.4873 PRESSURE: 2082000 -110.377 -30.2986 18.8495 -30.2995 62.7698 -44.7481 18.8498 -44.747 -114.63 GPRESSURE: 2082000 -134.379 -53.6739 92.525 -31.282 116.589 -41.53 -87.0955 -96.8418 -45.4084 PRESSAVG: 2082000 -13.5491 47.0884 -2.87613 47.0884 11.0331 -38.3398 -2.87612 -38.3398 19.6941 GPRESSAVG: 2082000 -13.3726 47.2207 -3.05133 47.1003 11.0163 -38.9386 -2.21359 -38.6602 19.8535 TIMING: 2082000 CPU: 5424.07, 0.00257222/step Wall: 5424.07, 0.00257222/step, 5.65745 hours remaining, 206.679688 MB of memory in use. ENERGY: 2082000 613.3344 1746.9251 1719.1705 101.5069 -212583.9936 18290.0893 0.0000 0.0000 34644.1234 -155468.8440 300.4518 -190112.9674 -155375.5990 299.2642 -54.0791 -21.0664 562229.8073 5.7261 5.8324 PRESSURE: 2083000 -21.6305 108.271 82.4583 108.27 -277.818 -111.117 82.458 -111.116 -115.056 GPRESSURE: 2083000 -12.4961 126.993 33.5783 136.132 -289.556 -123.334 69.6525 -137.787 -20.3587 PRESSAVG: 2083000 24.1332 5.31342 6.24016 5.31344 -14.8485 -24.6664 6.24015 -24.6665 15.233 GPRESSAVG: 2083000 23.8722 5.50519 6.62595 5.66585 -15.059 -24.1351 5.64442 -24.2562 15.5475 TIMING: 2083000 CPU: 5426.65, 0.00258034/step Wall: 5426.65, 0.00258034/step, 5.6746 hours remaining, 206.785156 MB of memory in use. ENERGY: 2083000 625.2171 1808.3240 1723.9330 91.0513 -212598.0823 18333.0140 0.0000 0.0000 34347.1445 -155669.3985 297.8762 -190016.5430 -155580.2849 299.0402 -138.1679 -107.4704 561999.0124 8.1725 8.1202 PRESSURE: 2084000 -250.695 22.4166 -27.1854 22.4161 -118.751 68.7865 -27.1852 68.7871 -70.6577 GPRESSURE: 2084000 -212.802 55.8193 -57.3257 44.0703 -116.002 4.19932 15.4502 123.773 -13.4696 PRESSAVG: 2084000 20.9254 18.1635 22.7734 18.1636 5.92501 -22.8522 22.7733 -22.8522 -15.4652 GPRESSAVG: 2084000 21.1214 17.9995 22.8091 18.0607 6.30309 -23.026 22.7937 -22.8226 -15.9454 TIMING: 2084000 CPU: 5429.23, 0.00257647/step Wall: 5429.23, 0.00257647/step, 5.66537 hours remaining, 206.785156 MB of memory in use. ENERGY: 2084000 610.2730 1779.4573 1700.3582 102.4412 -212315.2171 18260.1712 0.0000 0.0000 34617.6170 -155244.8993 300.2219 -189862.5163 -155150.6371 298.7872 -146.7012 -114.0913 564165.1502 3.7951 3.8264 LDB: ============= START OF LOAD BALANCING ============== 5433.16 LDB: ============== END OF LOAD BALANCING =============== 5433.16 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5433.16 LDB: ============= START OF LOAD BALANCING ============== 5433.42 LDB: Largest compute 5840 load 0.025195 is 21.0% of average load 0.119711 LDB: Average compute 0.001351 is 1.1% of average load 0.119711 LDB: TIME 5433.42 LOAD: AVG 0.119711 MAX 0.16468 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.727 MB LDB: TIME 5433.42 LOAD: AVG 0.119711 MAX 0.16468 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.746 MB LDB: TIME 5433.42 LOAD: AVG 0.119711 MAX 0.16468 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.746 MB LDB: ============== END OF LOAD BALANCING =============== 5433.42 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5433.43 PRESSURE: 2085000 99.9261 -10.5534 64.5011 -10.5525 8.13581 -54.3579 64.5006 -54.3572 49.9194 GPRESSURE: 2085000 65.4808 -13.6344 115.843 -21.7965 127.288 5.13371 -13.5116 -80.8831 81.9698 PRESSAVG: 2085000 -2.50016 26.1236 7.75155 26.1236 -5.51428 -25.3336 7.75155 -25.3335 25.9429 GPRESSAVG: 2085000 -2.37685 26.4218 7.39898 26.0302 -5.54106 -25.6211 7.8946 -25.5628 26.0237 TIMING: 2085000 CPU: 5431.82, 0.00259269/step Wall: 5431.82, 0.00259269/step, 5.70032 hours remaining, 208.156250 MB of memory in use. ENERGY: 2085000 598.4684 1789.0859 1717.6695 82.3884 -212464.6498 18392.2217 0.0000 0.0000 34298.1716 -155586.6443 297.4515 -189884.8159 -155498.7805 299.3141 52.6604 91.5796 561596.5447 5.9762 6.0353 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2085000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2085000 WRITING COORDINATES TO RESTART FILE AT STEP 2085000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2085000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2086000 -256.478 46.4502 111.627 46.452 -101.298 82.5038 111.626 82.5046 -225.263 GPRESSURE: 2086000 -177.669 17.4048 132.446 29.2373 -96.8688 57.5422 41.0728 -31.6325 -203.301 PRESSAVG: 2086000 -8.4492 2.13282 -8.51211 2.13283 10.923 3.73092 -8.51212 3.73091 11.1972 GPRESSAVG: 2086000 -8.55192 1.99334 -7.90054 2.17861 10.9044 4.32527 -8.57475 3.56935 11.3818 TIMING: 2086000 CPU: 5436.47, 0.0046491/step Wall: 5436.47, 0.0046491/step, 10.2203 hours remaining, 208.542969 MB of memory in use. ENERGY: 2086000 612.7775 1784.9806 1724.0407 95.3972 -212696.3897 18116.1635 0.0000 0.0000 34577.6169 -155785.4133 299.8750 -190363.0303 -155688.1785 298.8106 -194.3462 -159.2796 560632.8231 4.5570 4.5781 PRESSURE: 2087000 173.327 76.0063 29.0556 76.0057 44.3853 -51.9501 29.0561 -51.9498 272.834 GPRESSURE: 2087000 205.652 90.8115 -143.713 110.076 38.0572 -26.2721 128.637 -34.7471 328.557 PRESSAVG: 2087000 1.0202 29.3319 5.91054 29.3319 -7.95161 -36.0992 5.91055 -36.0992 17.2448 GPRESSAVG: 2087000 1.21187 29.5763 5.46038 29.2595 -7.85191 -36.1296 6.04921 -36.0471 17.1649 TIMING: 2087000 CPU: 5439.04, 0.00257127/step Wall: 5439.04, 0.00257127/step, 5.6518 hours remaining, 208.542969 MB of memory in use. ENERGY: 2087000 589.3840 1795.3539 1742.0949 107.1020 -212429.3647 18521.0784 0.0000 0.0000 34344.4573 -155329.8942 297.8529 -189674.3515 -155242.9034 299.0920 163.5153 190.7552 560910.7646 3.4378 3.5083 PRESSURE: 2088000 -122.858 264.466 90.6738 264.465 176.764 113.771 90.6747 113.77 138.598 GPRESSURE: 2088000 -63.3287 270.632 -40.3238 277.634 194.148 70.6765 49.1994 127.46 162.191 PRESSAVG: 2088000 -27.8285 15.1831 -5.3006 15.1831 7.29536 -22.1683 -5.30059 -22.1683 40.5644 GPRESSAVG: 2088000 -27.8189 14.9769 -4.92807 15.171 7.24545 -22.2936 -5.344 -22.1704 40.6432 TIMING: 2088000 CPU: 5441.62, 0.00257642/step Wall: 5441.62, 0.00257642/step, 5.66241 hours remaining, 208.542969 MB of memory in use. ENERGY: 2088000 631.4573 1810.5175 1712.9776 91.4230 -212710.6238 18418.5164 0.0000 0.0000 34830.6279 -155215.1041 302.0693 -190045.7320 -155120.3323 299.7384 64.1681 97.6703 560524.0349 6.6771 6.6899 LDB: ============= START OF LOAD BALANCING ============== 5445.55 LDB: ============== END OF LOAD BALANCING =============== 5445.55 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5445.55 LDB: ============= START OF LOAD BALANCING ============== 5445.81 LDB: Largest compute 5840 load 0.026861 is 22.5% of average load 0.119595 LDB: Average compute 0.001352 is 1.1% of average load 0.119595 LDB: TIME 5445.81 LOAD: AVG 0.119595 MAX 0.167006 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.984 MB LDB: TIME 5445.81 LOAD: AVG 0.119595 MAX 0.167006 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.094 MB LDB: TIME 5445.81 LOAD: AVG 0.119595 MAX 0.167006 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.094 MB LDB: ============== END OF LOAD BALANCING =============== 5445.81 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5445.82 PRESSURE: 2089000 -61.3875 -20.8831 -155.863 -20.882 -12.933 62.0757 -155.862 62.0752 -73.8141 GPRESSURE: 2089000 27.9917 -93.9979 -148.035 -106.308 32.0095 25.2517 -138.969 196.276 -112.414 PRESSAVG: 2089000 4.11188 -15.174 -21.5668 -15.174 -16.0989 -1.14428 -21.5668 -1.14429 31.4778 GPRESSAVG: 2089000 3.98904 -15.3697 -21.1377 -15.1803 -15.7909 -1.44757 -21.6906 -0.808575 31.2421 TIMING: 2089000 CPU: 5444.21, 0.00258879/step Wall: 5444.21, 0.00258879/step, 5.68887 hours remaining, 207.781250 MB of memory in use. ENERGY: 2089000 578.9420 1780.1974 1690.2484 102.1704 -212184.3687 18294.1454 0.0000 0.0000 34404.5457 -155334.1194 298.3741 -189738.6651 -155245.2584 299.6637 -49.3782 -17.4710 563247.5516 6.4969 6.4801 PRESSURE: 2090000 191.04 28.7582 -89.8846 28.7589 -30.476 -56.2199 -89.8848 -56.2186 -92.2809 GPRESSURE: 2090000 221.098 18.0872 -162.386 51.0384 -42.5481 -41.1167 -81.5811 -21.5671 -17.8186 PRESSAVG: 2090000 27.4056 -24.9379 -22.5868 -24.9379 -19.5931 -18.4314 -22.5868 -18.4315 9.32877 GPRESSAVG: 2090000 27.4227 -24.5137 -22.9409 -25.0823 -19.8594 -18.1449 -22.3849 -18.8225 9.76049 TIMING: 2090000 CPU: 5446.78, 0.00256974/step Wall: 5446.78, 0.00256974/step, 5.64628 hours remaining, 208.164062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2090000 575.3777 1755.3186 1714.9284 99.6551 -212470.0184 18210.4577 0.0000 0.0000 34541.3821 -155572.8986 299.5608 -190114.2807 -155477.5011 298.9954 22.7610 53.5772 561625.7680 5.7138 5.7746 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2090000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2090000 WRITING COORDINATES TO RESTART FILE AT STEP 2090000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2090000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2091000 -171.405 275.735 85.1262 275.734 -21.0615 61.7973 85.1276 61.7947 -117.276 GPRESSURE: 2091000 -163.646 197.991 99.1066 252.82 -1.917 69.7969 31.257 22.5084 -38.6358 PRESSAVG: 2091000 23.8538 -8.50993 -3.7821 -8.50996 -14.2402 -36.8562 -3.78209 -36.8562 4.61771 GPRESSAVG: 2091000 23.7021 -8.83768 -3.68165 -8.44377 -14.0781 -36.8916 -4.03629 -36.7004 4.70954 TIMING: 2091000 CPU: 5449.37, 0.00259383/step Wall: 5449.37, 0.00259383/step, 5.6985 hours remaining, 208.230469 MB of memory in use. ENERGY: 2091000 607.1237 1834.7688 1723.1627 82.9314 -212409.0136 18033.7858 0.0000 0.0000 34333.9360 -155793.3053 297.7617 -190127.2413 -155695.9768 298.7041 -103.2475 -68.0664 561251.2194 4.7438 4.7778 PRESSURE: 2092000 -116.595 17.3702 -8.51688 17.3704 12.1155 163.034 -8.51691 163.033 -147.222 GPRESSURE: 2092000 -110.917 5.85479 48.5382 45.1384 69.5623 50.2919 -25.8551 206.532 -110.006 PRESSAVG: 2092000 15.0879 25.3242 8.83387 25.3242 24.8687 27.3976 8.83387 27.3976 -25.9862 GPRESSAVG: 2092000 15.3953 25.1623 8.70749 25.6919 24.5436 27.1048 8.34132 27.1955 -26.2253 TIMING: 2092000 CPU: 5451.95, 0.002581/step Wall: 5451.95, 0.002581/step, 5.66959 hours remaining, 208.230469 MB of memory in use. ENERGY: 2092000 593.1612 1758.6894 1726.8955 121.0703 -212397.1295 18075.8602 0.0000 0.0000 34571.0543 -155550.3987 299.8181 -190121.4530 -155452.2760 298.5237 -83.9005 -50.4537 560085.7806 4.6568 4.5712 LDB: ============= START OF LOAD BALANCING ============== 5455.88 LDB: ============== END OF LOAD BALANCING =============== 5455.88 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5455.88 LDB: ============= START OF LOAD BALANCING ============== 5456.14 LDB: Largest compute 5840 load 0.024922 is 20.8% of average load 0.119588 LDB: Average compute 0.001349 is 1.1% of average load 0.119588 LDB: TIME 5456.14 LOAD: AVG 0.119588 MAX 0.169094 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.352 MB LDB: TIME 5456.14 LOAD: AVG 0.119588 MAX 0.169094 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.352 MB LDB: TIME 5456.14 LOAD: AVG 0.119588 MAX 0.169094 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.352 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5456.14 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5456.15 PRESSURE: 2093000 -80.2418 -2.90245 16.6605 -2.90214 246.635 122.139 16.6611 122.14 183.119 GPRESSURE: 2093000 6.86195 -27.8233 38.563 31.8297 224.985 182.653 -7.89745 142.879 201.385 PRESSAVG: 2093000 -18.3558 -0.712031 1.73353 -0.711996 4.2303 23.717 1.73351 23.7169 10.1717 GPRESSAVG: 2093000 -18.4771 -0.544515 1.74462 -0.857769 4.23397 23.8172 2.11602 23.594 10.2472 TIMING: 2093000 CPU: 5454.53, 0.00258025/step Wall: 5454.53, 0.00258025/step, 5.66723 hours remaining, 207.773438 MB of memory in use. ENERGY: 2093000 569.5994 1778.1146 1718.2719 94.9014 -212655.5336 18361.4038 0.0000 0.0000 34526.9957 -155606.2469 299.4360 -190133.2426 -155512.4526 298.5900 116.5039 144.4108 560823.7153 -1.3179 -1.3320 PRESSURE: 2094000 -23.9585 17.079 -9.84753 17.0789 304.043 -59.8143 -9.84713 -59.8141 -20.8444 GPRESSURE: 2094000 25.2482 -39.6924 -63.2141 18.6184 366.55 -26.2865 -98.932 -58.5501 -22.0838 PRESSAVG: 2094000 27.3521 -21.5615 -5.35036 -21.5615 -14.7737 -34.2887 -5.35035 -34.2887 -19.808 GPRESSAVG: 2094000 27.462 -21.3296 -5.57972 -22.3268 -14.6599 -34.0495 -5.4477 -34.3433 -19.9675 TIMING: 2094000 CPU: 5457.1, 0.00256622/step Wall: 5457.1, 0.00256622/step, 5.63571 hours remaining, 207.773438 MB of memory in use. ENERGY: 2094000 572.1901 1819.2255 1713.3392 95.4598 -212565.6369 18339.9919 0.0000 0.0000 34588.8672 -155436.5631 299.9726 -190025.4303 -155347.0729 299.1030 86.4133 123.2380 560480.7804 -2.4099 -2.3885 PRESSURE: 2095000 -91.1038 95.2787 8.0232 95.2789 218.376 131.988 8.02198 131.99 31.1997 GPRESSURE: 2095000 -56.8673 43.747 8.22118 140.191 263.242 36.0193 64.5737 198.595 55.6256 PRESSAVG: 2095000 16.7391 22.9477 17.9183 22.9477 0.552844 20.4282 17.9183 20.4281 -1.2724 GPRESSAVG: 2095000 16.6432 22.5268 17.8652 23.4982 0.509861 20.0669 18.0691 20.7903 -1.11833 TIMING: 2095000 CPU: 5459.67, 0.00257384/step Wall: 5459.67, 0.00257384/step, 5.65171 hours remaining, 207.773438 MB of memory in use. ENERGY: 2095000 634.5224 1744.7724 1745.9463 100.0260 -212785.6795 18396.9711 0.0000 0.0000 34499.5414 -155663.9000 299.1979 -190163.4414 -155572.6204 299.4145 52.8241 87.3333 560639.9666 5.3398 5.3449 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2095000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2095000 WRITING COORDINATES TO RESTART FILE AT STEP 2095000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2095000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2096000 135.176 -87.6873 25.1997 -87.6865 46.5314 -39.5634 25.2004 -39.5643 190.056 GPRESSURE: 2096000 165.1 -59.5077 19.2017 -78.7845 71.5453 -89.6617 -3.43468 13.7523 223.926 PRESSAVG: 2096000 -30.5065 -30.3275 3.90164 -30.3275 -20.6861 15.0644 3.90163 15.0644 38.4435 GPRESSAVG: 2096000 -30.4899 -30.0699 4.26501 -29.9457 -20.6551 15.0745 3.71542 15.2497 38.3335 TIMING: 2096000 CPU: 5462.33, 0.0026603/step Wall: 5462.33, 0.0026603/step, 5.84083 hours remaining, 207.773438 MB of memory in use. ENERGY: 2096000 578.3714 1784.1504 1721.5994 99.0480 -212644.5076 18400.6812 0.0000 0.0000 34540.7490 -155519.9083 299.5553 -190060.6573 -155422.5592 298.6316 123.9210 153.5238 561420.0107 -4.2497 -4.2705 LDB: ============= START OF LOAD BALANCING ============== 5466.26 LDB: ============== END OF LOAD BALANCING =============== 5466.26 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5466.26 LDB: ============= START OF LOAD BALANCING ============== 5466.52 LDB: Largest compute 5840 load 0.026632 is 22.3% of average load 0.119677 LDB: Average compute 0.001352 is 1.1% of average load 0.119677 LDB: TIME 5466.52 LOAD: AVG 0.119677 MAX 0.165096 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.801 MB LDB: TIME 5466.52 LOAD: AVG 0.119677 MAX 0.165096 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.004 MB LDB: TIME 5466.52 LOAD: AVG 0.119677 MAX 0.165096 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.004 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5466.53 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5466.53 PRESSURE: 2097000 199.388 13.1856 -86.4826 13.1848 29.7407 62.8248 -86.4822 62.8254 51.4178 GPRESSURE: 2097000 238.701 11.9134 -143.096 64.9846 30.813 9.69885 -66.6642 94.3637 114.324 PRESSAVG: 2097000 5.89825 -7.99727 5.82166 -7.99732 -42.0328 5.68791 5.8217 5.68789 40.1887 GPRESSAVG: 2097000 5.94989 -7.69372 6.14742 -8.17845 -42.1249 5.71507 5.50372 5.65106 40.2257 TIMING: 2097000 CPU: 5464.92, 0.00258668/step Wall: 5464.92, 0.00258668/step, 5.67849 hours remaining, 208.210938 MB of memory in use. ENERGY: 2097000 670.4664 1719.6894 1727.5783 111.7901 -212394.7475 18362.7025 0.0000 0.0000 34326.2555 -155476.2654 297.6951 -189802.5208 -155386.3942 299.0383 93.5156 127.9458 561131.4802 1.3514 1.3502 PRESSURE: 2098000 -70.6479 22.566 -36.234 22.5659 369.989 -103.831 -36.2347 -103.83 322.546 GPRESSURE: 2098000 -20.3182 75.5983 -62.8051 66.8881 367.49 -131.506 -87.472 -104.384 354.981 PRESSAVG: 2098000 5.18143 -48.2754 -30.3306 -48.2753 -26.4855 3.76085 -30.3306 3.76081 21.4768 GPRESSAVG: 2098000 5.30851 -48.2912 -30.4836 -48.6396 -26.5424 4.03833 -30.3696 3.43439 21.4978 TIMING: 2098000 CPU: 5467.48, 0.00256435/step Wall: 5467.48, 0.00256435/step, 5.62874 hours remaining, 208.683594 MB of memory in use. ENERGY: 2098000 593.9182 1762.4419 1702.2711 103.8030 -212966.2915 18672.8633 0.0000 0.0000 34403.1864 -155727.8075 298.3623 -190130.9939 -155631.2992 298.9652 207.2958 234.0509 561530.2204 0.0576 0.0880 PRESSURE: 2099000 -26.9437 -125.448 -20.2692 -125.446 163.676 62.2323 -20.2687 62.2336 204.467 GPRESSURE: 2099000 18.1055 -88.4856 53.152 -176.842 233.226 169.641 -128.367 4.83972 178.674 PRESSAVG: 2099000 -7.76066 -6.93235 -0.0400379 -6.93241 9.49825 21.2597 -0.0400084 21.2597 12.3415 GPRESSAVG: 2099000 -7.92822 -7.51816 -0.222321 -6.14901 9.87794 21.5451 0.274962 21.1377 12.3775 TIMING: 2099000 CPU: 5470.05, 0.00256781/step Wall: 5470.05, 0.00256781/step, 5.63563 hours remaining, 208.683594 MB of memory in use. ENERGY: 2099000 577.9133 1809.6468 1737.4346 104.8378 -212726.3399 18445.1480 0.0000 0.0000 34525.8785 -155525.4809 299.4263 -190051.3594 -155437.1302 298.6416 113.7330 143.3351 561209.6223 4.6930 4.7757 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2100000 WRITING COORDINATES TO RESTART FILE AT STEP 2100000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2100000 -108.727 54.5829 -4.89577 54.5817 -61.6088 -87.3136 -4.8955 -87.3122 -123.219 GPRESSURE: 2100000 -90.9966 37.0023 -119.722 58.4308 -16.4465 -94.2291 35.8183 -117.118 -76.3735 PRESSAVG: 2100000 -7.62271 -21.5803 -5.81617 -21.5803 -0.0240655 10.2559 -5.81616 10.256 1.69333 GPRESSAVG: 2100000 -7.62931 -21.2214 -5.86368 -21.8478 -0.0703173 10.0639 -5.81321 10.2249 1.70514 TIMING: 2100000 CPU: 5472.67, 0.0026171/step Wall: 5472.67, 0.0026171/step, 5.74308 hours remaining, 208.683594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2100000 611.7175 1794.0952 1707.8865 97.4662 -212162.7235 17989.7614 0.0000 0.0000 34497.2394 -155464.5573 299.1780 -189961.7967 -155371.2649 299.3965 -97.8517 -61.2722 561402.5687 -1.9845 -1.9982 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2100000 WRITING VELOCITIES TO RESTART FILE AT STEP 2100000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 5476.6 LDB: ============== END OF LOAD BALANCING =============== 5476.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5476.6 LDB: ============= START OF LOAD BALANCING ============== 5476.86 LDB: Largest compute 5840 load 0.026980 is 22.6% of average load 0.119608 LDB: Average compute 0.001348 is 1.1% of average load 0.119608 LDB: TIME 5476.87 LOAD: AVG 0.119608 MAX 0.165929 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.727 MB LDB: TIME 5476.87 LOAD: AVG 0.119608 MAX 0.165929 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.934 MB LDB: TIME 5476.87 LOAD: AVG 0.119608 MAX 0.165929 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.934 MB LDB: ============== END OF LOAD BALANCING =============== 5476.87 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5476.87 PRESSURE: 2101000 -84.7532 -25.8418 133.726 -25.8409 -135.963 -144.227 133.724 -144.228 18.767 GPRESSURE: 2101000 -19.0145 -75.8216 152.554 -13.1699 -131.604 -162.719 44.5951 -60.8757 54.722 PRESSAVG: 2101000 30.0584 -23.058 -19.2074 -23.058 -7.82851 -16.5175 -19.2074 -16.5174 -3.82907 GPRESSAVG: 2101000 30.1684 -22.9874 -19.4689 -22.7555 -7.79724 -15.9896 -19.068 -16.5531 -3.74977 TIMING: 2101000 CPU: 5475.26, 0.00258832/step Wall: 5475.26, 0.00258832/step, 5.67921 hours remaining, 209.375000 MB of memory in use. ENERGY: 2101000 607.0504 1808.1395 1700.9528 107.3004 -212219.3033 18175.9522 0.0000 0.0000 34423.8088 -155396.0991 298.5411 -189819.9079 -155300.4327 299.2564 -67.3163 -31.9656 562421.9623 6.1336 6.2071 PRESSURE: 2102000 146.666 39.6724 -34.5571 39.6714 -104.193 -43.0878 -34.5581 -43.089 105.773 GPRESSURE: 2102000 141.415 -2.24147 12.5017 16.6338 -43.462 -47.3322 -125.881 -41.7715 155.536 PRESSAVG: 2102000 19.861 9.77905 -11.3984 9.77903 -21.0488 12.3549 -11.3984 12.3549 8.41122 GPRESSAVG: 2102000 19.7951 9.63148 -11.112 9.28056 -21.3534 11.7476 -11.7215 12.8324 8.66339 TIMING: 2102000 CPU: 5477.83, 0.00256928/step Wall: 5477.83, 0.00256928/step, 5.63672 hours remaining, 209.777344 MB of memory in use. ENERGY: 2102000 595.5654 1787.0916 1732.2978 94.0933 -212489.9688 18395.7694 0.0000 0.0000 34681.8757 -155203.2757 300.7792 -189885.1514 -155105.2131 299.7820 49.4155 84.4964 562338.9302 2.4078 2.3684 PRESSURE: 2103000 134.452 -96.7322 7.91589 -96.7327 -65.2908 -7.33576 7.91554 -7.3358 -264.248 GPRESSURE: 2103000 191.4 -198.829 83.5085 -57.6773 -82.6419 -14.6722 7.20419 7.09349 -203.537 PRESSAVG: 2103000 -10.4809 -13.1835 2.08767 -13.1835 -4.82286 26.3701 2.08769 26.3701 -4.3693 GPRESSAVG: 2103000 -10.3148 -12.6321 2.09584 -13.2425 -4.58899 26.6906 2.1966 25.9787 -4.69331 TIMING: 2103000 CPU: 5480.4, 0.00257044/step Wall: 5480.4, 0.00257044/step, 5.63854 hours remaining, 209.777344 MB of memory in use. ENERGY: 2103000 604.1544 1786.3512 1697.7889 101.7163 -212225.2180 18064.3438 0.0000 0.0000 34672.3843 -155298.4791 300.6969 -189970.8633 -155205.0545 300.1983 -65.0288 -31.5929 560654.4081 -6.5577 -6.5324 PRESSURE: 2104000 69.2926 -15.7926 -84.5754 -15.7912 -34.9813 -52.7483 -84.5761 -52.7482 25.1612 GPRESSURE: 2104000 69.0371 -80.3948 -41.2613 127.208 10.4983 8.97583 -140.668 -126.744 71.3912 PRESSAVG: 2104000 -9.84002 -18.8673 -35.7452 -18.8672 -5.6023 12.5983 -35.7452 12.5983 29.6994 GPRESSAVG: 2104000 -9.95996 -19.2172 -35.7599 -18.1599 -5.68728 12.4088 -35.652 12.6476 29.6736 TIMING: 2104000 CPU: 5482.97, 0.0025712/step Wall: 5482.97, 0.0025712/step, 5.6395 hours remaining, 209.777344 MB of memory in use. ENERGY: 2104000 604.7106 1780.5604 1741.3870 97.3239 -212272.6200 18239.8328 0.0000 0.0000 34551.9485 -155256.8566 299.6524 -189808.8051 -155163.2162 299.5857 19.8242 50.3089 561029.2736 4.7524 4.6755 LDB: ============= START OF LOAD BALANCING ============== 5486.89 LDB: ============== END OF LOAD BALANCING =============== 5486.89 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5486.9 LDB: ============= START OF LOAD BALANCING ============== 5487.15 LDB: Largest compute 5840 load 0.026412 is 22.1% of average load 0.119689 LDB: Average compute 0.001351 is 1.1% of average load 0.119689 LDB: TIME 5487.16 LOAD: AVG 0.119689 MAX 0.162547 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.449 MB LDB: TIME 5487.16 LOAD: AVG 0.119689 MAX 0.162547 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.449 MB LDB: TIME 5487.16 LOAD: AVG 0.119689 MAX 0.162547 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.449 MB LDB: ============== END OF LOAD BALANCING =============== 5487.16 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5487.16 PRESSURE: 2105000 -196.167 -90.2337 -109.432 -90.2335 -37.0423 -15.8215 -109.431 -15.8222 -20.5917 GPRESSURE: 2105000 -145.326 -96.922 -73.9753 -84.8327 24.8948 -63.8057 -140.846 22.2444 -30.728 PRESSAVG: 2105000 -27.0371 20.4056 -4.78824 20.4056 25.9481 14.4482 -4.78825 14.4482 8.98301 GPRESSAVG: 2105000 -27.1065 20.8426 -4.97727 19.8112 25.9084 14.186 -4.64933 14.7235 9.06559 TIMING: 2105000 CPU: 5485.56, 0.00258897/step Wall: 5485.56, 0.00258897/step, 5.67775 hours remaining, 206.851562 MB of memory in use. ENERGY: 2105000 640.1289 1740.9532 1719.8375 103.6289 -211899.6875 18018.6899 0.0000 0.0000 34478.1811 -155198.2680 299.0127 -189676.4491 -155113.7937 299.8303 -84.6003 -50.3863 562997.9169 2.6313 2.6225 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2105000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2105000 WRITING COORDINATES TO RESTART FILE AT STEP 2105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2106000 197.05 -13.6569 103.652 -13.658 218.886 -175.67 103.652 -175.671 213.013 GPRESSURE: 2106000 253.061 -19.0456 88.8949 1.11537 274.481 -142.597 42.9011 -186.85 193.928 PRESSAVG: 2106000 -6.13555 -41.2072 -17.8469 -41.2072 -28.7486 -13.1422 -17.8468 -13.1422 26.7769 GPRESSAVG: 2106000 -6.10179 -41.8113 -17.5696 -40.6095 -28.8623 -12.7856 -18.0006 -13.2495 26.9366 TIMING: 2106000 CPU: 5488.15, 0.00259602/step Wall: 5488.15, 0.00259602/step, 5.6925 hours remaining, 206.851562 MB of memory in use. ENERGY: 2106000 603.5957 1864.9910 1735.6658 109.2032 -212544.5206 18616.9082 0.0000 0.0000 34549.6335 -155064.5231 299.6323 -189614.1566 -154972.2483 299.9218 209.6501 240.4900 562601.5490 -2.7024 -2.6759 PRESSURE: 2107000 143.201 102.638 173.238 102.638 -91.8344 95.2806 173.238 95.2814 143.1 GPRESSURE: 2107000 210.703 27.5062 205.763 35.418 -85.281 71.6661 142.522 146.227 162.292 PRESSAVG: 2107000 -16.7123 7.70469 0.531409 7.7047 4.50217 0.788116 0.531411 0.788122 -4.61375 GPRESSAVG: 2107000 -16.7753 7.78882 0.123637 7.56285 4.60868 1.0568 0.446503 0.239701 -4.90812 TIMING: 2107000 CPU: 5490.73, 0.00257349/step Wall: 5490.73, 0.00257349/step, 5.64237 hours remaining, 206.851562 MB of memory in use. ENERGY: 2107000 591.4225 1777.4579 1730.2285 95.3263 -212002.7409 18294.7692 0.0000 0.0000 34706.2023 -154807.3342 300.9902 -189513.5364 -154716.3254 300.6596 64.8221 95.9047 562310.1556 -5.6080 -5.6916 PRESSURE: 2108000 231.123 -91.2317 46.6469 -91.2321 -283.391 -168.311 46.6471 -168.312 66.1641 GPRESSURE: 2108000 298.275 -200.55 -49.4941 -12.2755 -244.917 -238.62 86.1233 -184.181 67.6232 PRESSAVG: 2108000 -17.9665 22.7422 12.7941 22.7422 -10.3968 -11.1476 12.7941 -11.1476 28.7806 GPRESSAVG: 2108000 -17.7388 22.9626 12.882 22.9493 -10.5843 -11.5134 12.6083 -11.0928 28.744 TIMING: 2108000 CPU: 5493.3, 0.00257708/step Wall: 5493.3, 0.00257708/step, 5.64954 hours remaining, 206.851562 MB of memory in use. ENERGY: 2108000 601.1758 1776.1895 1729.1420 100.0311 -211882.3427 18210.4566 0.0000 0.0000 34353.9634 -155111.3841 297.9354 -189465.3476 -155015.8483 300.5971 4.6320 40.3273 564205.4399 0.1391 0.1403 LDB: ============= START OF LOAD BALANCING ============== 5497.23 LDB: ============== END OF LOAD BALANCING =============== 5497.23 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5497.23 LDB: ============= START OF LOAD BALANCING ============== 5497.49 LDB: Largest compute 5840 load 0.026430 is 22.1% of average load 0.119621 LDB: Average compute 0.001351 is 1.1% of average load 0.119621 LDB: TIME 5497.49 LOAD: AVG 0.119621 MAX 0.161292 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.012 MB LDB: TIME 5497.49 LOAD: AVG 0.119621 MAX 0.161292 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.258 MB LDB: TIME 5497.49 LOAD: AVG 0.119621 MAX 0.161292 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.258 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5497.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5497.5 PRESSURE: 2109000 46.8628 -46.7541 30.0587 -46.7549 -186.2 10.6593 30.059 10.6609 -82.4669 GPRESSURE: 2109000 71.0962 23.0841 71.3693 -132.22 -122.256 52.8548 -13.7692 -59.4444 -59.1298 PRESSAVG: 2109000 -28.5754 -12.5053 -2.11887 -12.5053 -29.992 -28.7087 -2.11887 -28.7087 46.3886 GPRESSAVG: 2109000 -28.9745 -12.1612 -2.10102 -12.7049 -29.6957 -28.5504 -1.68094 -28.4186 46.5774 TIMING: 2109000 CPU: 5495.89, 0.00258581/step Wall: 5495.89, 0.00258581/step, 5.66795 hours remaining, 209.484375 MB of memory in use. ENERGY: 2109000 561.2245 1799.7484 1746.7556 92.2448 -212009.1047 18070.8850 0.0000 0.0000 34782.1347 -154956.1117 301.6487 -189738.2464 -154867.7401 300.3809 -73.9346 -36.7633 562311.7862 -4.0596 -4.0309 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2110000 WRITING COORDINATES TO RESTART FILE AT STEP 2110000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2110000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2110000 -8.06797 79.3067 57.1139 79.3063 117.385 120.058 57.1145 120.058 267.172 GPRESSURE: 2110000 17.8768 135.205 -27.0815 74.5399 161.578 52.5152 131.452 143.07 311.178 PRESSAVG: 2110000 -17.359 -29.0347 -17.7478 -29.0348 1.78435 -11.2629 -17.7478 -11.2629 10.2105 GPRESSAVG: 2110000 -17.1219 -29.0546 -17.8393 -28.7676 1.60899 -11.3104 -17.935 -11.3879 10.3661 TIMING: 2110000 CPU: 5498.54, 0.00264931/step Wall: 5498.54, 0.00264931/step, 5.8064 hours remaining, 209.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2110000 606.5128 1835.6920 1729.5364 110.3647 -212025.2634 18341.3216 0.0000 0.0000 34692.3991 -154709.4368 300.8705 -189401.8359 -154612.9342 300.3621 125.4965 163.5443 562029.8121 -1.7880 -1.7156 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2110000 PRESSURE: 2111000 88.2606 -11.9818 166.25 -11.9822 83.2697 59.2851 166.252 59.2841 -111.143 GPRESSURE: 2111000 121.651 -6.00216 241.861 7.50595 37.9671 -28.2991 187.104 74.2672 -6.26365 PRESSAVG: 2111000 16.7684 -27.4379 29.8606 -27.4379 -50.1089 -28.4759 29.8606 -28.476 16.0042 GPRESSAVG: 2111000 16.9269 -27.4081 30.3029 -27.5562 -49.9596 -28.9583 29.3336 -28.1854 15.7197 TIMING: 2111000 CPU: 5501.11, 0.00257456/step Wall: 5501.11, 0.00257456/step, 5.64186 hours remaining, 209.675781 MB of memory in use. ENERGY: 2111000 612.5563 1770.1212 1714.9696 107.9638 -212170.0301 18368.3880 0.0000 0.0000 34587.7374 -155008.2937 299.9628 -189596.0311 -154927.0008 300.8814 20.1292 51.1180 562688.1886 -5.7787 -5.7710 PRESSURE: 2112000 -231.279 -37.6976 -45.3716 -37.6982 -98.807 -48.6757 -45.3714 -48.6765 -9.50761 GPRESSURE: 2112000 -165.119 -168.998 0.574837 19.3645 -79.1484 -42.4659 -78.4983 8.77973 -13.4434 PRESSAVG: 2112000 20.3954 31.9244 5.13906 31.9244 -2.72352 -5.58301 5.13909 -5.58301 -8.73751 GPRESSAVG: 2112000 19.9294 32.1114 5.43056 31.7752 -2.46998 -5.52975 4.85937 -5.81879 -8.60786 TIMING: 2112000 CPU: 5503.69, 0.00257367/step Wall: 5503.69, 0.00257367/step, 5.63921 hours remaining, 209.675781 MB of memory in use. ENERGY: 2112000 604.3487 1778.0193 1728.6064 100.2686 -212073.2791 18038.2622 0.0000 0.0000 34690.0032 -155133.7708 300.8497 -189823.7740 -155040.6690 300.3485 -113.1977 -85.9036 562696.5155 2.9781 2.9505 LDB: ============= START OF LOAD BALANCING ============== 5507.62 LDB: ============== END OF LOAD BALANCING =============== 5507.62 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5507.62 LDB: ============= START OF LOAD BALANCING ============== 5507.88 LDB: Largest compute 5840 load 0.027599 is 23.1% of average load 0.119689 LDB: Average compute 0.001353 is 1.1% of average load 0.119689 LDB: TIME 5507.88 LOAD: AVG 0.119689 MAX 0.165191 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.914 MB LDB: TIME 5507.88 LOAD: AVG 0.119689 MAX 0.165191 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.117 MB LDB: TIME 5507.88 LOAD: AVG 0.119689 MAX 0.165191 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.117 MB LDB: ============== END OF LOAD BALANCING =============== 5507.88 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5507.89 PRESSURE: 2113000 66.1814 -51.2406 -47.4097 -51.2405 153.198 -10.1691 -47.4099 -10.1689 61.163 GPRESSURE: 2113000 111.258 -147.896 -133.562 -90.6231 196.378 47.2423 -39.6412 -29.2479 81.4048 PRESSAVG: 2113000 21.2986 12.403 4.18632 12.403 21.765 8.48123 4.18631 8.48119 -20.9816 GPRESSAVG: 2113000 21.3795 11.8701 3.93776 12.6396 21.668 8.72313 4.61303 8.64023 -21.0399 TIMING: 2113000 CPU: 5506.28, 0.00258918/step Wall: 5506.28, 0.00258918/step, 5.67247 hours remaining, 206.476562 MB of memory in use. ENERGY: 2113000 610.8952 1763.3419 1745.6397 109.1612 -212634.2407 18399.6093 0.0000 0.0000 34630.1899 -155375.4034 300.3310 -190005.5933 -155281.0964 299.5037 93.5141 129.6805 560378.6988 7.3607 7.3359 PRESSURE: 2114000 156.709 128.903 94.5262 128.902 -188.285 6.36466 94.5262 6.36388 -85.9969 GPRESSURE: 2114000 184.46 122.3 90.8069 101.645 -171.032 -32.6487 121.488 145.736 -44.224 PRESSAVG: 2114000 27.0282 11.8129 -3.66704 11.8128 15.7865 -5.55508 -3.66706 -5.55505 -11.1288 GPRESSAVG: 2114000 27.0873 12.0853 -3.48206 11.2333 15.7038 -5.63936 -3.93206 -5.30582 -11.3348 TIMING: 2114000 CPU: 5508.86, 0.00258214/step Wall: 5508.86, 0.00258214/step, 5.65632 hours remaining, 206.476562 MB of memory in use. ENERGY: 2114000 554.4008 1755.5692 1701.7587 105.7811 -212393.3058 18264.0029 0.0000 0.0000 34205.5152 -155806.2780 296.6480 -190011.7932 -155706.4434 298.9152 -39.1909 -10.2651 561556.3845 10.5620 10.4854 PRESSURE: 2115000 13.4631 -15.5773 94.2194 -15.5766 -53.9666 5.50277 94.2201 5.50277 -85.3867 GPRESSURE: 2115000 23.5791 34.5979 110.834 -27.281 -79.8393 17.4464 14.0457 13.3846 33.7005 PRESSAVG: 2115000 -21.5559 -1.47316 13.7473 -1.47314 -3.38867 -8.89966 13.7474 -8.89967 13.0497 GPRESSAVG: 2115000 -21.6823 -1.6302 13.2963 -0.548157 -3.54613 -9.03807 13.9459 -9.04677 13.3259 TIMING: 2115000 CPU: 5511.44, 0.00257742/step Wall: 5511.44, 0.00257742/step, 5.64528 hours remaining, 206.476562 MB of memory in use. ENERGY: 2115000 594.2706 1792.4417 1699.4032 104.8900 -212362.8305 18099.7129 0.0000 0.0000 34500.0779 -155572.0341 299.2026 -190072.1120 -155478.9315 298.2947 -41.9634 -7.5199 561612.9624 -3.9650 -3.9675 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2115000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2115000 WRITING COORDINATES TO RESTART FILE AT STEP 2115000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2115000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2116000 -68.1224 11.5274 -178.76 11.527 -61.033 -19.6386 -178.759 -19.6385 22.2674 GPRESSURE: 2116000 -20.0901 44.9435 -165.524 35.726 14.2328 -55.1255 -120.27 12.2092 -1.09853 PRESSAVG: 2116000 -11.4093 -5.33645 -24.3982 -5.33643 6.72642 -1.69859 -24.3982 -1.69858 12.9273 GPRESSAVG: 2116000 -11.3531 -5.38009 -24.6754 -5.44227 6.77426 -1.34459 -24.5777 -1.73913 12.5144 TIMING: 2116000 CPU: 5514.03, 0.00259396/step Wall: 5514.03, 0.00259396/step, 5.68077 hours remaining, 206.496094 MB of memory in use. ENERGY: 2116000 633.0992 1807.5276 1691.7770 100.9174 -212072.4207 18141.0019 0.0000 0.0000 34593.7389 -155104.3588 300.0148 -189698.0977 -155016.9919 298.7281 -35.6293 -2.3186 562913.6145 2.7481 2.6452 LDB: ============= START OF LOAD BALANCING ============== 5517.96 LDB: ============== END OF LOAD BALANCING =============== 5517.96 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5517.96 LDB: ============= START OF LOAD BALANCING ============== 5518.22 LDB: Largest compute 5840 load 0.026279 is 22.0% of average load 0.119536 LDB: Average compute 0.001349 is 1.1% of average load 0.119536 LDB: TIME 5518.22 LOAD: AVG 0.119536 MAX 0.166838 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.773 MB LDB: TIME 5518.22 LOAD: AVG 0.119536 MAX 0.166838 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.977 MB LDB: TIME 5518.22 LOAD: AVG 0.119536 MAX 0.166838 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.977 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5518.22 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5518.23 PRESSURE: 2117000 -99.8789 -67.0326 -32.7875 -67.0324 242.469 -26.5256 -32.7879 -26.5243 56.9095 GPRESSURE: 2117000 -30.9073 -46.5194 20.392 -43.0165 286.419 -27.6065 -11.4657 50.2461 42.3748 PRESSAVG: 2117000 11.655 -3.98662 -11.5109 -3.98657 9.94307 20.7062 -11.5109 20.7063 -11.0107 GPRESSAVG: 2117000 11.9192 -3.71141 -11.1894 -4.33613 9.92707 20.0486 -11.4301 20.7802 -11.0485 TIMING: 2117000 CPU: 5516.62, 0.00258835/step Wall: 5516.62, 0.00258835/step, 5.66777 hours remaining, 207.082031 MB of memory in use. ENERGY: 2117000 602.6620 1796.8841 1711.1253 98.8727 -212437.7575 18494.8900 0.0000 0.0000 34562.9353 -155170.3880 299.7477 -189733.3233 -155084.8135 299.5121 66.4998 99.2956 562258.4868 3.5291 3.5993 PRESSURE: 2118000 217.314 -53.5643 -44.043 -53.5644 282.214 -16.4186 -44.044 -16.4189 212.196 GPRESSURE: 2118000 247.492 -83.26 -51.8038 47.6144 285.268 -5.75692 -8.19655 -9.49921 279.818 PRESSAVG: 2118000 -37.2671 -4.87972 -4.63927 -4.87971 14.345 -2.77778 -4.63929 -2.77784 21.6913 GPRESSAVG: 2118000 -37.1862 -4.9993 -4.79917 -5.05651 14.4134 -2.43335 -4.79643 -3.28011 21.6834 TIMING: 2118000 CPU: 5519.19, 0.00257559/step Wall: 5519.19, 0.00257559/step, 5.63911 hours remaining, 207.082031 MB of memory in use. ENERGY: 2118000 600.7593 1782.2111 1720.3057 97.3543 -212757.7608 18773.6801 0.0000 0.0000 34476.6006 -155306.8497 298.9990 -189783.4503 -155205.9570 299.7648 237.2415 270.8594 562708.2129 -0.4103 -0.3631 PRESSURE: 2119000 15.3219 31.8986 -47.3346 31.8983 142.059 13.9378 -47.335 13.9377 112.303 GPRESSURE: 2119000 48.6711 33.8932 -155.349 45.1503 150.565 67.0343 17.0041 -81.1964 164.885 PRESSAVG: 2119000 -34.2514 23.7613 12.3121 23.7613 6.20069 -2.76304 12.3121 -2.76303 52.8224 GPRESSAVG: 2119000 -34.436 24.1578 12.6341 23.7338 6.3243 -2.92816 12.0108 -2.60469 52.8107 TIMING: 2119000 CPU: 5521.77, 0.00257672/step Wall: 5521.77, 0.00257672/step, 5.64087 hours remaining, 207.152344 MB of memory in use. ENERGY: 2119000 583.6717 1757.9949 1714.8250 103.9618 -212231.9959 18259.5015 0.0000 0.0000 34504.1108 -155307.9301 299.2375 -189812.0410 -155209.5387 298.9316 89.8946 121.3739 561156.6060 8.2572 8.2330 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2120000 WRITING COORDINATES TO RESTART FILE AT STEP 2120000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2120000 96.9715 34.2473 -10.3356 34.2474 15.6004 -8.7742 -10.3364 -8.77537 248.419 GPRESSURE: 2120000 116.773 60.3125 -81.0532 27.6673 36.2633 -20.3143 -8.54233 -79.5822 308.765 PRESSAVG: 2120000 1.24017 14.1162 27.8187 14.1161 -19.9586 13.5094 27.8187 13.5094 25.7457 GPRESSAVG: 2120000 1.3871 13.6284 27.6437 14.1316 -20.3785 14.0752 27.9232 12.9927 25.8558 TIMING: 2120000 CPU: 5524.36, 0.00258722/step Wall: 5524.36, 0.00258722/step, 5.66314 hours remaining, 207.207031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2120000 583.9353 1820.4433 1699.6647 103.5888 -212320.0609 18347.4707 0.0000 0.0000 34321.5935 -155443.3646 297.6547 -189764.9580 -155349.1983 299.0294 120.3301 153.9337 561297.1457 2.3424 2.2881 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2120000 WRITING VELOCITIES TO RESTART FILE AT STEP 2120000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 5528.29 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 5528.29 LDB: =============== DONE WITH MIGRATION ================ 5528.29 LDB: ============= START OF LOAD BALANCING ============== 5528.55 LDB: Largest compute 5840 load 0.026229 is 21.9% of average load 0.119632 LDB: Average compute 0.001351 is 1.1% of average load 0.119632 LDB: TIME 5528.56 LOAD: AVG 0.119632 MAX 0.164293 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.164 MB LDB: TIME 5528.56 LOAD: AVG 0.119632 MAX 0.164293 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.215 MB LDB: TIME 5528.56 LOAD: AVG 0.119632 MAX 0.164293 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.215 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5528.56 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5528.56 PRESSURE: 2121000 -208.134 -10.2764 54.0468 -10.2754 -249.973 91.7689 54.0463 91.7697 -189.794 GPRESSURE: 2121000 -155.262 -49.7014 137.578 62.5032 -208.567 176.581 38.1889 69.3644 -184.678 PRESSAVG: 2121000 -2.27515 -18.1859 20.2866 -18.1859 -18.2679 -5.30307 20.2866 -5.30308 -4.75392 GPRESSAVG: 2121000 -2.36494 -17.7174 20.1136 -18.0089 -18.1024 -5.53133 20.2907 -4.95477 -4.62393 TIMING: 2121000 CPU: 5526.95, 0.00259119/step Wall: 5526.95, 0.00259119/step, 5.67111 hours remaining, 207.238281 MB of memory in use. ENERGY: 2121000 618.3401 1761.0341 1696.3422 95.1877 -212194.7518 17963.4198 0.0000 0.0000 34456.9747 -155603.4531 298.8288 -190060.4278 -155504.9144 299.0019 -215.9672 -182.8358 561163.2212 -8.4323 -8.3638 PRESSURE: 2122000 107.823 57.2766 -12.9831 57.277 -124.774 -30.6252 -12.9828 -30.6254 16.3545 GPRESSURE: 2122000 121.537 86.2814 -133.545 -41.7335 -77.9076 -22.0682 92.0172 -52.5195 56.6638 PRESSAVG: 2122000 -2.05102 10.0782 -3.49131 10.0782 -22.1688 -10.8869 -3.49132 -10.8869 -14.9005 GPRESSAVG: 2122000 -2.05625 9.45437 -3.39105 9.94039 -22.041 -11.044 -3.45437 -10.7333 -15.1453 TIMING: 2122000 CPU: 5529.52, 0.00256596/step Wall: 5529.52, 0.00256596/step, 5.61517 hours remaining, 207.699219 MB of memory in use. ENERGY: 2122000 595.2257 1787.0952 1711.7348 107.9768 -212233.1693 18248.9145 0.0000 0.0000 34584.0282 -155198.1941 299.9306 -189782.2223 -155099.0825 298.7160 -0.1988 33.4312 562312.9510 -13.0401 -13.0808 PRESSURE: 2123000 -125.524 -98.5637 25.4047 -98.5632 -163.169 -24.2949 25.4042 -24.2945 198.281 GPRESSURE: 2123000 -126.835 -22.0296 53.4529 -69.6851 -120.882 -1.73674 3.75798 -52.2344 260.177 PRESSAVG: 2123000 24.4338 -28.392 -29.1001 -28.392 -19.9526 8.24306 -29.1001 8.24301 1.50405 GPRESSAVG: 2123000 24.5234 -28.6746 -29.2816 -28.0095 -20.0754 8.01478 -29.5947 8.44342 1.79625 TIMING: 2123000 CPU: 5532.09, 0.00257081/step Wall: 5532.09, 0.00257081/step, 5.62508 hours remaining, 207.699219 MB of memory in use. ENERGY: 2123000 588.0407 1818.9841 1737.1155 110.8287 -212456.5606 18242.6160 0.0000 0.0000 34637.1484 -155321.8272 300.3913 -189958.9756 -155234.5141 299.2926 -30.1373 4.1530 561596.8674 1.9951 2.0814 PRESSURE: 2124000 4.99789 -19.7288 41.7393 -19.7289 217.874 -25.3931 41.7397 -25.3922 249.865 GPRESSURE: 2124000 22.2166 -55.3109 -36.127 71.7275 313.734 30.4447 81.8615 -27.6512 243.721 PRESSAVG: 2124000 34.0102 -20.1125 -18.8274 -20.1125 -20.7637 -0.880785 -18.8274 -0.880826 -19.9372 GPRESSAVG: 2124000 33.6942 -19.4127 -19.0917 -20.4877 -20.6652 -0.655707 -18.2809 -0.866569 -19.9592 TIMING: 2124000 CPU: 5534.66, 0.00257542/step Wall: 5534.66, 0.00257542/step, 5.63445 hours remaining, 207.722656 MB of memory in use. ENERGY: 2124000 581.4501 1785.2132 1722.2683 99.9442 -212523.4067 18406.5566 0.0000 0.0000 34558.5108 -155369.4636 299.7093 -189927.9744 -155277.6960 299.4381 157.5790 193.2237 559728.6757 -2.2302 -2.3101 LDB: ============= START OF LOAD BALANCING ============== 5538.59 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 5538.59 LDB: =============== DONE WITH MIGRATION ================ 5538.59 LDB: ============= START OF LOAD BALANCING ============== 5538.85 LDB: Largest compute 5840 load 0.027540 is 23.0% of average load 0.119583 LDB: Average compute 0.001348 is 1.1% of average load 0.119583 LDB: TIME 5538.85 LOAD: AVG 0.119583 MAX 0.166343 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.824 MB LDB: TIME 5538.85 LOAD: AVG 0.119583 MAX 0.166343 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.027 MB LDB: TIME 5538.85 LOAD: AVG 0.119583 MAX 0.166343 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.027 MB LDB: ============== END OF LOAD BALANCING =============== 5538.85 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5538.86 PRESSURE: 2125000 168.503 173.111 93.8148 173.111 -140.057 107.52 93.8153 107.52 -3.88053 GPRESSURE: 2125000 193.655 184.268 103.435 95.6078 -82.6612 128.981 121.357 35.8397 14.9419 PRESSAVG: 2125000 -22.0855 8.97693 -3.53558 8.97693 5.81363 11.5525 -3.53561 11.5525 6.93056 GPRESSAVG: 2125000 -21.7818 9.07882 -3.44522 9.10866 5.91512 11.1983 -3.49652 11.5222 6.68426 TIMING: 2125000 CPU: 5537.25, 0.00258669/step Wall: 5537.25, 0.00258669/step, 5.65839 hours remaining, 207.257812 MB of memory in use. ENERGY: 2125000 611.6046 1755.0322 1720.0042 92.3896 -212177.7147 18246.6666 0.0000 0.0000 34430.5404 -155321.4771 298.5995 -189752.0174 -155229.8827 299.3226 8.1883 41.9787 561542.3625 -3.1138 -3.0608 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2125000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2125000 WRITING COORDINATES TO RESTART FILE AT STEP 2125000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2125000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2126000 -97.531 169.475 -28.6655 169.475 -449.322 1.28227 -28.6668 1.28289 -370.892 GPRESSURE: 2126000 30.6963 153.402 10.7043 149.751 -449.03 13.9358 -95.8344 -33.3779 -395.032 PRESSAVG: 2126000 -8.24232 -32.5743 8.26471 -32.5743 -26.4657 11.6392 8.26472 11.6391 48.7737 GPRESSAVG: 2126000 -8.46394 -32.4303 8.66516 -32.5417 -26.2862 11.6567 8.08313 11.6881 48.7432 TIMING: 2126000 CPU: 5542.03, 0.00477938/step Wall: 5542.03, 0.00477938/step, 10.4536 hours remaining, 207.531250 MB of memory in use. ENERGY: 2126000 598.8996 1832.0744 1725.8691 101.2126 -211827.9279 17749.5306 0.0000 0.0000 34583.1914 -155237.1502 299.9234 -189820.3416 -155137.3755 299.4394 -305.9152 -271.1216 563599.5054 4.6886 4.6644 PRESSURE: 2127000 -372.127 -114.19 29.6403 -114.189 -200.558 141.509 29.6402 141.509 121.791 GPRESSURE: 2127000 -350.813 -48.81 8.70502 -181.474 -165.72 216.793 49.1187 117.886 172.07 PRESSAVG: 2127000 4.25126 11.6918 10.1856 11.6918 -7.99979 9.5308 10.1856 9.53076 3.62239 GPRESSAVG: 2127000 4.38769 11.6288 10.3695 11.6674 -8.34606 9.78014 10.361 9.49201 3.91766 TIMING: 2127000 CPU: 5544.6, 0.00257383/step Wall: 5544.6, 0.00257383/step, 5.62883 hours remaining, 207.531250 MB of memory in use. ENERGY: 2127000 599.6250 1806.6783 1693.5305 111.7686 -212282.3111 18108.3448 0.0000 0.0000 34366.7652 -155595.5986 298.0464 -189962.3638 -155496.1175 298.6938 -150.2982 -114.8210 561540.7326 -0.0420 -0.0136 PRESSURE: 2128000 -120.176 -140.048 123.864 -140.049 -31.8754 -164.999 123.866 -164.999 -91.7629 GPRESSURE: 2128000 -30.4466 -123.933 107.274 -99.0274 -43.1241 -160.108 152.208 -195.415 -82.5898 PRESSAVG: 2128000 -6.64387 -26.0625 -10.777 -26.0625 26.7523 -29.4248 -10.777 -29.4248 2.99403 GPRESSAVG: 2128000 -6.63733 -26.2439 -11.2377 -25.8713 26.8749 -29.9408 -10.3077 -29.4642 2.80726 TIMING: 2128000 CPU: 5547.17, 0.002572/step Wall: 5547.17, 0.002572/step, 5.62412 hours remaining, 207.531250 MB of memory in use. ENERGY: 2128000 614.4070 1829.1547 1724.3344 101.0075 -212269.0258 18173.9808 0.0000 0.0000 34407.5018 -155418.6395 298.3997 -189826.1413 -155326.0244 299.0751 -81.2715 -52.0535 560555.8169 7.7008 7.6816 LDB: ============= START OF LOAD BALANCING ============== 5551.1 LDB: ============== END OF LOAD BALANCING =============== 5551.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5551.1 LDB: ============= START OF LOAD BALANCING ============== 5551.36 LDB: Largest compute 5840 load 0.027016 is 22.6% of average load 0.119701 LDB: Average compute 0.001354 is 1.1% of average load 0.119701 LDB: TIME 5551.36 LOAD: AVG 0.119701 MAX 0.163813 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.16 MB LDB: TIME 5551.36 LOAD: AVG 0.119701 MAX 0.163813 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.363 MB LDB: TIME 5551.36 LOAD: AVG 0.119701 MAX 0.163813 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.363 MB LDB: ============== END OF LOAD BALANCING =============== 5551.37 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5551.37 PRESSURE: 2129000 -115.752 -110.928 153.27 -110.928 -95.3216 143.954 153.27 143.952 -146.086 GPRESSURE: 2129000 -28.8616 -94.3007 105.109 -147.502 -97.299 146.08 265.873 40.4027 -130.43 PRESSAVG: 2129000 -26.1162 -17.8405 23.7672 -17.8405 -1.34597 18.3445 23.7672 18.3445 30.0244 GPRESSAVG: 2129000 -25.9085 -17.7191 24.1737 -18.4049 -1.25744 18.829 23.5772 18.2057 29.9897 TIMING: 2129000 CPU: 5549.76, 0.00258725/step Wall: 5549.76, 0.00258725/step, 5.65673 hours remaining, 208.671875 MB of memory in use. ENERGY: 2129000 635.9018 1769.2837 1680.2255 99.7572 -212201.5690 17941.2385 0.0000 0.0000 34545.6569 -155529.5055 299.5979 -190075.1624 -155438.2677 298.4842 -119.0533 -85.5302 561011.6603 0.8541 0.9413 PRESSURE: 2130000 -39.9214 25.2498 -102.384 25.2502 -400.43 1.04567 -102.385 1.04606 -68.4865 GPRESSURE: 2130000 -10.3469 44.0153 -113.332 42.0433 -303.069 -31.749 -41.0415 -63.994 -89.4933 PRESSAVG: 2130000 26.7303 0.999872 -2.00324 0.999868 -14.1677 12.2751 -2.00322 12.275 -0.659849 GPRESSAVG: 2130000 26.8427 1.28462 -2.11924 1.5706 -13.9867 11.9141 -2.16634 12.3161 -0.861362 TIMING: 2130000 CPU: 5552.34, 0.00257623/step Wall: 5552.34, 0.00257623/step, 5.63193 hours remaining, 208.671875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2130000 621.6490 1769.2022 1715.0682 100.9436 -212443.9784 18150.4739 0.0000 0.0000 34697.8788 -155388.7628 300.9180 -190086.6416 -155294.2261 299.0861 -169.6127 -134.3030 561178.4118 3.9676 3.9982 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2130000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2130000 WRITING COORDINATES TO RESTART FILE AT STEP 2130000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2130000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2131000 154.914 -101.598 -238.555 -101.599 27.7192 68.0307 -238.556 68.0298 -193.859 GPRESSURE: 2131000 131.702 -71.9359 -261.508 -130.286 68.8022 45.5687 -151.527 73.087 -113.068 PRESSAVG: 2131000 -19.1969 -0.13706 -21.687 -0.137049 34.8539 9.13157 -21.687 9.1316 -0.958178 GPRESSAVG: 2131000 -19.3345 -0.304997 -21.6616 -0.199204 34.6727 9.34197 -21.4383 9.08312 -0.46803 TIMING: 2131000 CPU: 5554.93, 0.00259545/step Wall: 5554.93, 0.00259545/step, 5.67323 hours remaining, 208.796875 MB of memory in use. ENERGY: 2131000 592.3999 1812.5542 1715.0651 96.8715 -212661.7165 18525.9633 0.0000 0.0000 34512.6191 -155406.2434 299.3113 -189918.8625 -155320.7226 298.7281 -3.7420 29.1453 562896.5085 4.8996 4.9567 PRESSURE: 2132000 -30.0684 83.6649 -23.5132 83.665 -234.196 -109.4 -23.5132 -109.402 -17.2974 GPRESSURE: 2132000 -10.737 154.115 12.9376 80.2081 -146.607 -22.6826 1.78663 -144.34 -20.4274 PRESSAVG: 2132000 -9.5383 -11.2657 -16.9689 -11.2657 28.9074 -4.91159 -16.9689 -4.91151 -19.2958 GPRESSAVG: 2132000 -9.60575 -11.0534 -17.29 -11.574 29.3314 -4.43041 -17.3042 -4.68328 -19.5618 TIMING: 2132000 CPU: 5557.5, 0.00256958/step Wall: 5557.5, 0.00256958/step, 5.61596 hours remaining, 208.796875 MB of memory in use. ENERGY: 2132000 572.2223 1795.7559 1717.8821 109.4504 -212076.2617 18024.6719 0.0000 0.0000 34745.7275 -155110.5517 301.3330 -189856.2792 -155009.7287 299.3114 -93.8540 -59.2571 562380.4042 0.0244 0.0546 LDB: ============= START OF LOAD BALANCING ============== 5561.43 LDB: ============== END OF LOAD BALANCING =============== 5561.43 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5561.43 LDB: ============= START OF LOAD BALANCING ============== 5561.69 LDB: Largest compute 5840 load 0.027544 is 23.0% of average load 0.119578 LDB: Average compute 0.001348 is 1.1% of average load 0.119578 LDB: TIME 5561.69 LOAD: AVG 0.119578 MAX 0.166012 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.488 MB LDB: TIME 5561.69 LOAD: AVG 0.119578 MAX 0.166012 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.488 MB LDB: TIME 5561.69 LOAD: AVG 0.119578 MAX 0.166012 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.488 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5561.69 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5561.7 PRESSURE: 2133000 -18.7096 35.2808 -99.5414 35.2819 260.986 -56.0707 -99.542 -56.0697 10.1885 GPRESSURE: 2133000 35.0132 131.345 -47.0506 2.35133 268.908 -104.177 -52.7241 24.1538 48.4897 PRESSAVG: 2133000 27.7493 10.4238 1.18404 10.4238 -13.9324 -17.0503 1.18404 -17.0503 -14.9764 GPRESSAVG: 2133000 27.6977 10.2372 1.24619 10.6468 -13.9302 -17.7149 1.40711 -17.4003 -14.8538 TIMING: 2133000 CPU: 5560.1, 0.00259362/step Wall: 5560.1, 0.00259362/step, 5.66778 hours remaining, 209.773438 MB of memory in use. ENERGY: 2133000 604.4976 1749.3182 1707.9013 102.1066 -212192.6129 18273.1055 0.0000 0.0000 34565.1762 -155190.5076 299.7671 -189755.6838 -155093.1005 300.1475 84.1551 117.4703 561933.6046 -0.3865 -0.3621 PRESSURE: 2134000 118.501 -63.4907 28.0794 -63.4897 74.9387 1.54847 28.079 1.54927 72.5121 GPRESSURE: 2134000 164.395 34.6157 68.5755 -96.2268 66.6106 -2.95217 46.4752 -57.7286 134.116 PRESSAVG: 2134000 -14.1383 -5.36522 37.9343 -5.3652 -1.83765 -0.456977 37.9343 -0.457007 12.2465 GPRESSAVG: 2134000 -13.8497 -4.9085 38.0396 -6.02645 -2.19129 -0.673307 37.8014 -0.154233 12.366 TIMING: 2134000 CPU: 5562.67, 0.00257412/step Wall: 5562.67, 0.00257412/step, 5.62445 hours remaining, 209.976562 MB of memory in use. ENERGY: 2134000 551.8272 1801.3347 1719.0290 90.4188 -212437.3476 18445.9502 0.0000 0.0000 34451.7098 -155377.0779 298.7831 -189828.7877 -155291.0863 299.2057 88.6507 121.7074 561663.5809 -1.2432 -1.2250 PRESSURE: 2135000 -77.1899 -26.4592 60.8082 -26.4603 -223.172 8.44548 60.8084 8.44765 -191.232 GPRESSURE: 2135000 -46.0973 43.0804 -1.72188 29.5312 -210.781 72.3493 23.2925 -22.152 -147.308 PRESSAVG: 2135000 -4.77664 -3.5409 9.94184 -3.54092 9.35981 -26.0577 9.94181 -26.0577 15.4933 GPRESSAVG: 2135000 -5.01834 -4.35826 9.65072 -3.2184 9.66231 -25.779 9.5609 -26.0013 15.5784 TIMING: 2135000 CPU: 5565.24, 0.00257013/step Wall: 5565.24, 0.00257013/step, 5.61502 hours remaining, 209.976562 MB of memory in use. ENERGY: 2135000 610.9364 1729.1186 1725.4237 102.4435 -212115.8381 18044.8467 0.0000 0.0000 34432.4848 -155470.5844 298.6164 -189903.0693 -155378.0011 299.3310 -163.8646 -134.7288 560901.6342 6.6922 6.7408 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2135000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2135000 WRITING COORDINATES TO RESTART FILE AT STEP 2135000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2135000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2136000 -146.35 106.962 -106.747 106.962 25.8864 21.7401 -106.747 21.7401 126.25 GPRESSURE: 2136000 -129.203 213.013 -148.658 58.1098 56.8105 -5.63248 -3.4874 77.5887 181.372 PRESSAVG: 2136000 23.1347 -2.56515 -15.595 -2.56511 -13.035 5.01879 -15.595 5.01881 -7.0535 GPRESSAVG: 2136000 22.8634 -2.47113 -15.0867 -2.53737 -12.7906 4.52105 -15.0801 4.89558 -6.86498 TIMING: 2136000 CPU: 5567.83, 0.00259395/step Wall: 5567.83, 0.00259395/step, 5.66633 hours remaining, 209.976562 MB of memory in use. ENERGY: 2136000 570.0157 1784.9923 1744.1539 99.4472 -212158.2579 18075.1828 0.0000 0.0000 34112.4629 -155772.0030 295.8410 -189884.4660 -155672.7235 298.1481 1.9288 36.3266 561538.1422 1.0154 1.0693 LDB: ============= START OF LOAD BALANCING ============== 5571.76 LDB: ============== END OF LOAD BALANCING =============== 5571.76 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5571.76 LDB: ============= START OF LOAD BALANCING ============== 5572.02 LDB: Largest compute 5840 load 0.026941 is 22.5% of average load 0.119613 LDB: Average compute 0.001349 is 1.1% of average load 0.119613 LDB: TIME 5572.02 LOAD: AVG 0.119613 MAX 0.164269 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.57 MB LDB: TIME 5572.02 LOAD: AVG 0.119613 MAX 0.164269 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.645 MB LDB: TIME 5572.02 LOAD: AVG 0.119613 MAX 0.164269 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.645 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5572.03 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5572.03 PRESSURE: 2137000 -98.5071 58.1531 -165.52 58.153 -129.857 148.46 -165.519 148.462 -14.8899 GPRESSURE: 2137000 -76.6591 120.524 -129.332 18.4983 -67.75 175.712 -165.589 156.051 9.49141 PRESSAVG: 2137000 -3.0205 21.6805 2.59646 21.6805 -17.7639 13.4322 2.59648 13.4322 24.4193 GPRESSAVG: 2137000 -2.63986 22.1524 2.09494 21.6936 -17.8548 14.1398 2.43552 13.1391 24.0182 TIMING: 2137000 CPU: 5570.42, 0.00258867/step Wall: 5570.42, 0.00258867/step, 5.6541 hours remaining, 206.679688 MB of memory in use. ENERGY: 2137000 596.9659 1800.8885 1715.3093 107.4489 -212449.5529 18329.6246 0.0000 0.0000 34335.9605 -155563.3552 297.7793 -189899.3157 -155476.6544 298.1991 -81.0846 -44.9726 562828.7818 1.2116 1.1745 PRESSURE: 2138000 -251.679 -24.2202 61.6041 -24.2194 -69.3108 -87.2571 61.6033 -87.2576 162.338 GPRESSURE: 2138000 -211.528 -8.14188 72.8436 5.27261 -29.2354 -101.223 1.95456 -17.0726 181.288 PRESSAVG: 2138000 -18.5367 2.02821 -10.5408 2.02825 -12.0489 12.4542 -10.5409 12.4542 57.888 GPRESSAVG: 2138000 -18.683 1.44471 -10.4981 1.76427 -12.2396 12.5518 -10.3558 12.6919 58.0861 TIMING: 2138000 CPU: 5573, 0.00257433/step Wall: 5573, 0.00257433/step, 5.62205 hours remaining, 206.703125 MB of memory in use. ENERGY: 2138000 609.9362 1731.2471 1732.9410 124.7927 -212248.6690 18167.0190 0.0000 0.0000 34260.0858 -155622.6472 297.1212 -189882.7330 -155528.3615 298.4264 -52.8837 -19.8251 559948.7648 9.1008 9.0545 PRESSURE: 2139000 200.426 -7.49724 -154.299 -7.49656 161.575 -21.8813 -154.299 -21.8806 206.544 GPRESSURE: 2139000 209.29 -19.187 -128.613 107.121 220.607 21.8774 -127.749 2.14873 248.77 PRESSAVG: 2139000 13.1652 18.4612 -7.09663 18.4612 -0.197716 19.6775 -7.09667 19.6775 -9.71975 GPRESSAVG: 2139000 13.0023 18.4874 -7.43668 18.3075 -0.103304 19.0243 -6.94919 19.8406 -9.40449 TIMING: 2139000 CPU: 5575.57, 0.00257734/step Wall: 5575.57, 0.00257734/step, 5.62791 hours remaining, 206.703125 MB of memory in use. ENERGY: 2139000 607.9361 1774.3778 1726.6442 110.0731 -212774.0722 18459.4896 0.0000 0.0000 34568.7863 -155526.7650 299.7984 -190095.5513 -155430.2141 298.2882 189.5147 226.2224 560486.7352 1.0826 1.1648 PRESSURE: 2140000 -229.396 6.04681 -245.131 6.04655 8.2555 8.53735 -245.131 8.53609 -330.391 GPRESSURE: 2140000 -216.741 -30.9729 -228.082 -66.3852 65.4947 13.4267 -169.952 -7.28478 -300.442 PRESSAVG: 2140000 -51.1657 8.75972 25.0637 8.75972 23.7147 -5.60976 25.0637 -5.60976 25.772 GPRESSAVG: 2140000 -50.86 9.21168 25.1433 8.90227 23.4961 -5.38375 25.1447 -5.72699 25.5779 TIMING: 2140000 CPU: 5578.15, 0.00257503/step Wall: 5578.15, 0.00257503/step, 5.62216 hours remaining, 206.703125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2140000 573.8476 1767.7638 1706.2972 104.0879 -212071.8268 18072.4529 0.0000 0.0000 34578.0707 -155269.3067 299.8790 -189847.3774 -155178.8334 299.3850 -183.8437 -150.5629 562923.2469 -0.5596 -0.5953 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2140000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2140000 WRITING COORDINATES TO RESTART FILE AT STEP 2140000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2140000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 5582.14 LDB: ============== END OF LOAD BALANCING =============== 5582.14 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5582.15 LDB: ============= START OF LOAD BALANCING ============== 5582.4 LDB: Largest compute 5840 load 0.027865 is 23.3% of average load 0.119669 LDB: Average compute 0.001351 is 1.1% of average load 0.119669 LDB: TIME 5582.41 LOAD: AVG 0.119669 MAX 0.162915 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.09 MB LDB: TIME 5582.41 LOAD: AVG 0.119669 MAX 0.162915 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.164 MB LDB: TIME 5582.41 LOAD: AVG 0.119669 MAX 0.162915 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.164 MB LDB: ============== END OF LOAD BALANCING =============== 5582.41 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5582.42 PRESSURE: 2141000 212.949 127.059 -54.4138 127.06 -46.6732 65.6266 -54.414 65.6249 -21.5253 GPRESSURE: 2141000 243.819 38.6507 -44.6487 114.749 -9.41958 189.985 -46.5018 -46.068 6.79035 PRESSAVG: 2141000 9.95145 -9.00874 -23.6799 -9.00875 31.1294 -11.201 -23.68 -11.201 -40.6709 GPRESSAVG: 2141000 9.86663 -9.43124 -23.8712 -9.14309 30.9241 -11.5718 -23.4792 -11.3987 -40.4034 TIMING: 2141000 CPU: 5580.81, 0.00265603/step Wall: 5580.81, 0.00265603/step, 5.79826 hours remaining, 206.789062 MB of memory in use. ENERGY: 2141000 624.5574 1809.1485 1700.2996 98.1602 -212306.4450 18358.2849 0.0000 0.0000 34509.9136 -155206.0808 299.2879 -189715.9944 -155108.4707 299.6882 48.2500 80.3966 562924.1414 0.1366 0.1291 PRESSURE: 2142000 232.523 111.492 -28.7149 111.491 70.1906 0.531302 -28.7149 0.530891 205.69 GPRESSURE: 2142000 235.527 161.294 -53.7848 94.8457 111.265 -16.2435 -88.0818 83.5718 264.447 PRESSAVG: 2142000 -3.16762 13.9756 4.98637 13.9756 14.4677 -4.45132 4.98636 -4.45129 -0.995525 GPRESSAVG: 2142000 -3.00274 14.4901 5.50787 13.985 14.5353 -4.42748 4.81876 -4.56338 -1.0697 TIMING: 2142000 CPU: 5583.38, 0.00257028/step Wall: 5583.38, 0.00257028/step, 5.61035 hours remaining, 206.789062 MB of memory in use. ENERGY: 2142000 622.0339 1793.5867 1722.7902 94.5738 -212454.3117 18531.3467 0.0000 0.0000 34714.7078 -154975.2726 301.0639 -189689.9804 -154888.2330 299.3711 169.4681 203.7465 561932.1355 3.4348 3.4876 PRESSURE: 2143000 21.8932 -24.9742 93.419 -24.9743 82.4476 41.0838 93.4191 41.0824 -332.03 GPRESSURE: 2143000 74.3452 20.0434 56.8368 -14.8869 88.9562 53.7624 129.004 69.4411 -289.146 PRESSAVG: 2143000 5.01606 -8.79726 -11.481 -8.79727 12.0588 10.0993 -11.481 10.0993 -15.8725 GPRESSAVG: 2143000 4.8733 -9.06102 -11.4396 -8.94922 11.9697 10.2099 -11.3183 10.6467 -15.8994 TIMING: 2143000 CPU: 5585.96, 0.00258014/step Wall: 5585.96, 0.00258014/step, 5.63115 hours remaining, 206.828125 MB of memory in use. ENERGY: 2143000 588.0908 1816.7412 1704.6479 92.2648 -212025.3193 18090.0336 0.0000 0.0000 34649.2818 -155084.2593 300.4965 -189733.5411 -154987.2032 299.7312 -75.8963 -41.9480 561279.5845 0.4008 0.3145 PRESSURE: 2144000 6.83118 99.7882 -2.43112 99.7869 -6.61696 182.94 -2.4321 182.94 -164.29 GPRESSURE: 2144000 38.4306 33.6432 -15.3528 167.369 60.5678 247.976 -80.9522 136.672 -166.079 PRESSAVG: 2144000 18.6622 -28.4879 1.43851 -28.4879 -4.19446 5.20152 1.43856 5.20157 -9.60837 GPRESSAVG: 2144000 18.7712 -28.4032 0.866098 -28.4734 -4.13509 5.06359 1.8323 4.82033 -9.9551 TIMING: 2144000 CPU: 5588.53, 0.00257836/step Wall: 5588.53, 0.00257836/step, 5.62656 hours remaining, 206.828125 MB of memory in use. ENERGY: 2144000 601.7152 1786.2943 1704.7121 91.7830 -212531.6712 18196.5384 0.0000 0.0000 34898.8463 -155251.7820 302.6609 -190150.6283 -155152.5308 299.9941 -54.6920 -22.3601 560628.8257 1.6198 1.5603 LDB: ============= START OF LOAD BALANCING ============== 5592.46 LDB: ============== END OF LOAD BALANCING =============== 5592.46 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5592.47 LDB: ============= START OF LOAD BALANCING ============== 5592.72 LDB: Largest compute 5840 load 0.028424 is 23.8% of average load 0.119608 LDB: Average compute 0.001347 is 1.1% of average load 0.119608 LDB: TIME 5592.73 LOAD: AVG 0.119608 MAX 0.165558 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.438 MB LDB: TIME 5592.73 LOAD: AVG 0.119608 MAX 0.165558 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.57 MB LDB: TIME 5592.73 LOAD: AVG 0.119608 MAX 0.165558 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.57 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5592.73 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5592.73 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2145000 WRITING COORDINATES TO RESTART FILE AT STEP 2145000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2145000 5.87673 10.1167 -102.931 10.1163 29.8136 -15.8706 -102.931 -15.8714 196.966 GPRESSURE: 2145000 25.2412 -55.0798 -122.016 25.5361 45.8494 85.8005 -110.916 42.5329 259.388 PRESSAVG: 2145000 26.7994 12.9044 -33.5425 12.9044 -0.204589 2.12318 -33.5425 2.12319 -22.2972 GPRESSAVG: 2145000 26.6309 12.7832 -33.1146 13.2873 -0.20209 2.07248 -34.1253 2.53252 -22.1679 TIMING: 2145000 CPU: 5591.14, 0.00260885/step Wall: 5591.14, 0.00260885/step, 5.69238 hours remaining, 207.433594 MB of memory in use. ENERGY: 2145000 618.5131 1835.9174 1719.6770 111.8015 -212413.1920 18373.4499 0.0000 0.0000 34198.4500 -155555.3831 296.5867 -189753.8331 -155466.4346 299.4207 77.5520 110.1595 562033.5565 1.4325 1.4203 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2145000 WRITING VELOCITIES TO RESTART FILE AT STEP 2145000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2146000 -123.423 19.7679 -69.6283 19.7671 71.9415 127.667 -69.6284 127.667 -192.429 GPRESSURE: 2146000 -112.146 24.4303 -16.8302 55.9744 93.6722 59.5237 -132.792 198.937 -121.896 PRESSAVG: 2146000 -55.4335 -28.6593 -33.6949 -28.6592 13.167 -16.0615 -33.6949 -16.0615 39.1119 GPRESSAVG: 2146000 -55.5605 -28.6443 -33.7649 -28.7918 13.0498 -15.9887 -33.8311 -16.4805 39.3717 TIMING: 2146000 CPU: 5593.73, 0.00258179/step Wall: 5593.73, 0.00258179/step, 5.6326 hours remaining, 207.640625 MB of memory in use. ENERGY: 2146000 617.2727 1761.6605 1726.6845 112.8978 -212172.3324 18237.7319 0.0000 0.0000 34105.4758 -155610.6093 295.7804 -189716.0850 -155520.5873 298.8756 -81.3034 -46.7901 563452.6277 -1.0515 -1.0464 PRESSURE: 2147000 65.8116 127.201 87.8966 127.2 4.27051 170.301 87.8977 170.301 -31.6813 GPRESSURE: 2147000 51.4442 140.722 43.117 170.172 77.6854 257.21 143.083 56.3766 20.0066 PRESSAVG: 2147000 -5.2938 -13.2027 -1.1346 -13.2027 1.31571 -3.74544 -1.13456 -3.74543 22.2331 GPRESSAVG: 2147000 -5.39761 -12.9906 -1.5444 -13.2783 1.44592 -3.60978 -0.755977 -3.9891 22.0635 TIMING: 2147000 CPU: 5596.3, 0.00257489/step Wall: 5596.3, 0.00257489/step, 5.61684 hours remaining, 207.640625 MB of memory in use. ENERGY: 2147000 587.0469 1855.4920 1744.7067 106.9127 -212472.1213 18359.3577 0.0000 0.0000 34319.2464 -155499.3591 297.6343 -189818.6054 -155403.1780 298.8128 12.8003 49.7121 562198.5760 6.0850 6.0373 PRESSURE: 2148000 -5.51416 -137.997 -25.0686 -137.999 -211.681 23.7727 -25.0676 23.7749 -78.904 GPRESSURE: 2148000 -14.348 -113.839 -6.09502 -152.619 -145.425 21.5645 -12.3856 -0.287482 -34.8666 PRESSAVG: 2148000 1.2877 -16.3786 9.09587 -16.3786 24.4745 22.4473 9.09586 22.4473 -24.079 GPRESSAVG: 2148000 1.41925 -17.0944 9.22383 -15.8805 24.2178 22.8211 8.89122 22.0704 -24.0211 TIMING: 2148000 CPU: 5598.87, 0.00257408/step Wall: 5598.87, 0.00257408/step, 5.61435 hours remaining, 207.640625 MB of memory in use. ENERGY: 2148000 614.7104 1740.0597 1689.2565 100.7435 -212473.7773 18081.8251 0.0000 0.0000 34389.5159 -155857.6662 298.2437 -190247.1821 -155762.2998 298.2689 -98.6998 -64.8798 560674.5706 0.5611 0.5386 LDB: ============= START OF LOAD BALANCING ============== 5602.8 LDB: ============== END OF LOAD BALANCING =============== 5602.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5602.8 LDB: ============= START OF LOAD BALANCING ============== 5603.06 LDB: Largest compute 5840 load 0.027992 is 23.4% of average load 0.119606 LDB: Average compute 0.001345 is 1.1% of average load 0.119606 LDB: TIME 5603.06 LOAD: AVG 0.119606 MAX 0.163138 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.5 MB LDB: TIME 5603.06 LOAD: AVG 0.119606 MAX 0.163138 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.578 MB LDB: TIME 5603.06 LOAD: AVG 0.119606 MAX 0.163138 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.578 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5603.07 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5603.07 PRESSURE: 2149000 7.57411 -58.0328 64.2474 -58.0333 -89.6743 68.3356 64.2476 68.3361 127.334 GPRESSURE: 2149000 34.3331 -32.0492 140.6 -84.3743 -16.4238 71.5357 19.5384 39.9794 126.616 PRESSAVG: 2149000 27.6278 -7.19863 9.68114 -7.19861 -23.7025 17.2989 9.68111 17.2989 -16.2251 GPRESSAVG: 2149000 27.5974 -7.16402 9.94428 -7.21084 -23.6775 16.5534 9.21677 18.0501 -16.4268 TIMING: 2149000 CPU: 5601.46, 0.00258879/step Wall: 5601.46, 0.00258879/step, 5.64572 hours remaining, 207.718750 MB of memory in use. ENERGY: 2149000 571.3963 1788.3366 1710.5606 100.8338 -212506.9318 18368.8781 0.0000 0.0000 34338.9109 -155628.0156 297.8048 -189966.9265 -155532.5684 298.1258 15.0779 48.1750 561942.6974 -4.0999 -4.1690 PRESSURE: 2150000 -44.4429 -33.1095 70.6208 -33.1095 -178.998 37.2502 70.6219 37.25 -372.853 GPRESSURE: 2150000 8.44686 -47.7264 112.146 25.907 -152.015 73.733 60.2889 69.7232 -366.631 PRESSAVG: 2150000 44.329 1.3336 29.0786 1.33361 7.22412 19.6658 29.0786 19.6658 -20.7396 GPRESSAVG: 2150000 44.4834 1.97548 28.8664 1.33654 7.24323 19.9881 29.2923 19.4295 -20.737 TIMING: 2150000 CPU: 5604.05, 0.00258761/step Wall: 5604.05, 0.00258761/step, 5.64243 hours remaining, 207.921875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2150000 627.1667 1781.9043 1709.2081 108.5533 -212342.0408 18107.1483 0.0000 0.0000 34612.8504 -155395.2097 300.1806 -190008.0601 -155305.3505 298.5081 -198.7647 -170.0664 562831.0557 10.2712 10.3299 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2150000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2150000 WRITING COORDINATES TO RESTART FILE AT STEP 2150000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2150000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2151000 -53.5818 40.3343 -91.8566 40.3343 216.157 -87.744 -91.8573 -87.7443 -23.5549 GPRESSURE: 2151000 32.5878 -24.0375 -62.1655 105.788 188.21 -116.395 -121.866 -79.7958 22.4341 PRESSAVG: 2151000 17.8847 8.11855 -8.66746 8.11855 -8.92973 12.0914 -8.66746 12.0914 -16.8842 GPRESSAVG: 2151000 18.0598 7.72611 -8.51761 7.9031 -9.07434 11.6667 -8.3954 12.4178 -16.6891 TIMING: 2151000 CPU: 5606.65, 0.0025967/step Wall: 5606.65, 0.0025967/step, 5.66153 hours remaining, 207.921875 MB of memory in use. ENERGY: 2151000 594.1194 1831.3335 1716.9997 105.6355 -212461.8915 18396.1731 0.0000 0.0000 34345.1144 -155472.5158 297.8586 -189817.6302 -155381.1902 298.6499 46.3401 81.0773 562299.5101 -2.6431 -2.5679 PRESSURE: 2152000 1.08565 -112.534 -51.7191 -112.534 -329.78 -65.2839 -51.7189 -65.2827 -159.872 GPRESSURE: 2152000 54.2563 -107.326 -71.2005 -195.677 -270.478 -128.59 -14.5089 -48.3465 -169.005 PRESSAVG: 2152000 37.0805 -6.15787 -16.8557 -6.15789 11.8404 -20.2459 -16.8557 -20.2459 -43.6016 GPRESSAVG: 2152000 36.8668 -5.57039 -16.923 -6.62628 12.0051 -19.9068 -16.8684 -20.6202 -43.4851 TIMING: 2152000 CPU: 5609.22, 0.00257555/step Wall: 5609.22, 0.00257555/step, 5.61471 hours remaining, 207.921875 MB of memory in use. ENERGY: 2152000 597.4402 1809.6672 1733.5098 114.8532 -212060.2513 17998.3705 0.0000 0.0000 34462.9896 -155343.4206 298.8809 -189806.4103 -155247.9220 299.5208 -162.8556 -128.4090 561907.5940 1.7731 1.7956 LDB: ============= START OF LOAD BALANCING ============== 5613.15 LDB: ============== END OF LOAD BALANCING =============== 5613.15 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5613.15 LDB: ============= START OF LOAD BALANCING ============== 5613.41 LDB: Largest compute 5840 load 0.027986 is 23.4% of average load 0.119711 LDB: Average compute 0.001340 is 1.1% of average load 0.119711 LDB: TIME 5613.42 LOAD: AVG 0.119711 MAX 0.165746 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.852 MB LDB: TIME 5613.42 LOAD: AVG 0.119711 MAX 0.165746 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.055 MB LDB: TIME 5613.42 LOAD: AVG 0.119711 MAX 0.165746 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.055 MB LDB: ============== END OF LOAD BALANCING =============== 5613.42 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5613.42 PRESSURE: 2153000 -290.038 -12.8117 56.6889 -12.8125 -26.0451 68.3155 56.6905 68.3139 -199.816 GPRESSURE: 2153000 -249.664 -5.80318 22.5674 -9.11193 2.8485 35.7275 50.7114 58.2459 -174.708 PRESSAVG: 2153000 21.6408 -31.7622 -7.63958 -31.7622 3.08063 -11.4078 -7.6396 -11.4078 -31.6752 GPRESSAVG: 2153000 21.5755 -31.9043 -7.62694 -31.3312 3.21064 -11.6152 -7.8862 -10.9946 -31.7882 TIMING: 2153000 CPU: 5611.82, 0.00259251/step Wall: 5611.82, 0.00259251/step, 5.65095 hours remaining, 208.414062 MB of memory in use. ENERGY: 2153000 603.3511 1788.9851 1730.3060 94.0875 -211850.8995 17898.2487 0.0000 0.0000 34497.9896 -155237.9316 299.1845 -189735.9212 -155145.1786 299.3555 -171.9664 -140.5079 562301.1195 -2.3179 -2.3340 PRESSURE: 2154000 -49.3657 190.243 193.493 190.244 -159.876 1.40792 193.493 1.40822 -224.136 GPRESSURE: 2154000 -12.1401 157.042 170.286 173.376 -99.2946 14.3398 150.835 -29.2371 -224.33 PRESSAVG: 2154000 -33.5446 46.1938 14.1811 46.1938 37.56 -12.1633 14.1811 -12.1633 11.8643 GPRESSAVG: 2154000 -33.5357 46.0278 13.7642 45.5546 37.3907 -12.1355 14.5581 -12.2018 12.0947 TIMING: 2154000 CPU: 5614.39, 0.00257917/step Wall: 5614.39, 0.00257917/step, 5.62116 hours remaining, 208.832031 MB of memory in use. ENERGY: 2154000 593.7938 1803.8310 1715.5004 98.9852 -212133.1359 18191.3549 0.0000 0.0000 34374.9499 -155354.7206 298.1174 -189729.6706 -155264.5694 299.2826 -144.4593 -111.9216 563865.3853 5.2932 5.3166 PRESSURE: 2155000 58.7966 -40.1147 -49.0065 -40.1158 -132.724 -150.338 -49.0068 -150.337 -130.682 GPRESSURE: 2155000 87.145 -28.6677 -22.3722 1.8995 -87.5913 -129.092 -40.661 -138.326 -116.234 PRESSAVG: 2155000 18.1581 10.0503 7.33856 10.0503 29.6675 -5.67501 7.33857 -5.67503 -27.0375 GPRESSAVG: 2155000 18.3505 9.65183 7.46825 10.5951 29.7129 -5.75207 7.05318 -5.69582 -27.0018 TIMING: 2155000 CPU: 5616.97, 0.00257638/step Wall: 5616.97, 0.00257638/step, 5.61437 hours remaining, 208.832031 MB of memory in use. ENERGY: 2155000 610.3540 1794.8781 1717.0265 99.3489 -212303.9518 18269.2138 0.0000 0.0000 34463.7543 -155349.3762 298.8875 -189813.1305 -155255.5223 299.4608 -68.2030 -38.8934 562668.4770 6.9293 7.0205 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2155000 WRITING VELOCITIES TO RESTART FILE AT STEP 2155000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2155000 WRITING COORDINATES TO RESTART FILE AT STEP 2155000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2156000 255.397 -55.7857 -6.09344 -55.7852 -412.63 -10.1488 -6.09382 -10.148 7.9259 GPRESSURE: 2156000 209.689 -121.013 -53.5996 -45.6644 -337.044 81.8728 14.7751 7.2783 62.3978 PRESSAVG: 2156000 -14.9423 -10.288 11.1664 -10.288 -1.84584 -8.84976 11.1664 -8.84976 33.0624 GPRESSAVG: 2156000 -14.9417 -9.78908 11.3086 -10.5159 -2.05532 -8.57134 11.0746 -8.8339 32.9707 TIMING: 2156000 CPU: 5619.71, 0.00274014/step Wall: 5619.71, 0.00274014/step, 5.97046 hours remaining, 208.832031 MB of memory in use. ENERGY: 2156000 632.1642 1739.5694 1744.9845 106.5983 -212148.6702 18181.0744 0.0000 0.0000 34427.7523 -155316.5271 298.5753 -189744.2794 -155217.2526 299.1414 -49.7693 -21.6526 562658.9107 5.4247 5.3245 LDB: ============= START OF LOAD BALANCING ============== 5623.64 LDB: ============== END OF LOAD BALANCING =============== 5623.64 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5623.64 LDB: ============= START OF LOAD BALANCING ============== 5623.9 LDB: Largest compute 5840 load 0.028884 is 24.1% of average load 0.119721 LDB: Average compute 0.001339 is 1.1% of average load 0.119721 LDB: TIME 5623.9 LOAD: AVG 0.119721 MAX 0.164214 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.043 MB LDB: TIME 5623.9 LOAD: AVG 0.119721 MAX 0.164214 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.246 MB LDB: TIME 5623.9 LOAD: AVG 0.119721 MAX 0.164214 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.246 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5623.91 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5623.91 PRESSURE: 2157000 261.394 15.8505 98.809 15.8512 178.859 -18.2017 98.8079 -18.2028 184.557 GPRESSURE: 2157000 330.385 65.1353 148.776 -37.0056 210.885 0.12926 -3.48734 55.512 193.927 PRESSAVG: 2157000 0.730329 5.30688 -24.2657 5.30685 -9.2925 -19.4453 -24.2657 -19.4453 16.3519 GPRESSAVG: 2157000 0.728039 4.95004 -23.9317 5.57085 -9.41934 -19.6553 -23.9643 -19.6325 16.4617 TIMING: 2157000 CPU: 5622.31, 0.00259619/step Wall: 5622.31, 0.00259619/step, 5.65609 hours remaining, 208.367188 MB of memory in use. ENERGY: 2157000 595.9245 1783.0082 1720.1444 108.5098 -212618.1115 18605.5482 0.0000 0.0000 34433.0583 -155371.9181 298.6213 -189804.9764 -155285.3494 299.3839 208.2701 245.0655 560251.0218 2.5966 2.5901 PRESSURE: 2158000 -254.599 -29.4913 -145.636 -29.4901 -329.712 -7.84417 -145.635 -7.84598 -175.434 GPRESSURE: 2158000 -189.697 -29.23 -143.137 -46.694 -291.714 50.7143 -230.434 -124.621 -174.475 PRESSAVG: 2158000 21.0675 -3.8451 5.56188 -3.84509 17.0314 32.5717 5.56188 32.5717 -21.7018 GPRESSAVG: 2158000 21.2826 -3.65316 5.42161 -3.94641 17.253 32.6003 5.59956 32.2473 -22.0182 TIMING: 2158000 CPU: 5624.89, 0.00257966/step Wall: 5624.89, 0.00257966/step, 5.61936 hours remaining, 208.636719 MB of memory in use. ENERGY: 2158000 595.7463 1779.6567 1749.1461 99.7519 -212071.5330 18006.1185 0.0000 0.0000 34535.3193 -155305.7942 299.5082 -189841.1135 -155213.4269 299.6351 -253.2484 -218.6287 562309.6977 5.4657 5.5058 PRESSURE: 2159000 27.4075 -120.914 -52.4812 -120.915 -51.346 -159.267 -52.482 -159.268 -37.9283 GPRESSURE: 2159000 96.3849 -84.4884 -60.6452 -21.8707 -79.9147 -169.09 -15.8551 -121.34 24.6473 PRESSAVG: 2159000 -36.7152 -18.583 5.85694 -18.583 47.0847 0.907559 5.85693 0.90751 -2.80651 GPRESSAVG: 2159000 -36.8425 -18.7822 5.99735 -18.9203 47.0933 1.02102 5.45009 0.980162 -2.72811 TIMING: 2159000 CPU: 5627.46, 0.0025757/step Wall: 5627.46, 0.0025757/step, 5.61003 hours remaining, 208.636719 MB of memory in use. ENERGY: 2159000 602.9779 1777.2292 1712.7820 110.2599 -212372.5678 18256.0258 0.0000 0.0000 34465.7718 -155447.5212 298.9050 -189913.2930 -155360.7347 298.9121 -20.6222 13.7058 563482.5604 2.5210 2.5076 PRESSURE: 2160000 -117.829 -25.8245 6.44539 -25.8247 -13.3599 131.799 6.44627 131.799 29.8446 GPRESSURE: 2160000 -130.396 -35.9767 3.81534 -1.63908 23.0649 82.2053 28.4658 111.192 94.8513 PRESSAVG: 2160000 -34.0759 -59.5286 18.3262 -59.5286 2.89558 7.70291 18.3262 7.70294 32.1067 GPRESSAVG: 2160000 -34.1209 -59.6743 18.2151 -59.4541 3.18717 7.19893 18.4797 8.37698 32.0882 TIMING: 2160000 CPU: 5630.04, 0.00258055/step Wall: 5630.04, 0.00258055/step, 5.61987 hours remaining, 208.636719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2160000 595.9838 1823.6675 1714.9988 118.2662 -212143.0478 18138.3855 0.0000 0.0000 34394.1720 -155357.5739 298.2841 -189751.7459 -155255.0665 299.5321 -33.7816 -4.1598 561918.6558 0.3088 0.3848 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2160000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2160000 WRITING COORDINATES TO RESTART FILE AT STEP 2160000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2160000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 5633.99 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 5633.99 LDB: =============== DONE WITH MIGRATION ================ 5633.99 LDB: ============= START OF LOAD BALANCING ============== 5634.25 LDB: Largest compute 5840 load 0.027735 is 23.2% of average load 0.119731 LDB: Average compute 0.001342 is 1.1% of average load 0.119731 LDB: TIME 5634.26 LOAD: AVG 0.119731 MAX 0.162686 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.145 MB LDB: TIME 5634.26 LOAD: AVG 0.119731 MAX 0.162686 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.145 MB LDB: TIME 5634.26 LOAD: AVG 0.119731 MAX 0.162686 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.145 MB LDB: ============== END OF LOAD BALANCING =============== 5634.26 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5634.26 PRESSURE: 2161000 -287.503 17.8904 56.6245 17.89 153.989 35.1572 56.6246 35.1547 -330.864 GPRESSURE: 2161000 -238.338 -33.9243 87.4182 -43.4424 183.468 -39.7667 72.0256 35.8119 -322.311 PRESSAVG: 2161000 -6.05411 7.65806 12.0748 7.65802 -0.837926 -35.6086 12.0748 -35.6087 -5.61241 GPRESSAVG: 2161000 -5.94979 8.01993 11.7331 7.50437 -1.1561 -35.3833 12.018 -36.2163 -5.67289 TIMING: 2161000 CPU: 5632.65, 0.00261132/step Wall: 5632.65, 0.00261132/step, 5.68616 hours remaining, 207.582031 MB of memory in use. ENERGY: 2161000 622.7481 1818.7925 1723.6702 102.6680 -211922.7849 17921.8640 0.0000 0.0000 34544.0228 -155189.0193 299.5837 -189733.0421 -155095.5754 299.9638 -154.7925 -125.7270 562222.0350 -4.1681 -4.2596 PRESSURE: 2162000 -31.1176 116.51 -47.9147 116.511 -216.703 68.4713 -47.9167 68.4697 -135.841 GPRESSURE: 2162000 25.0674 70.9251 -105.835 184.949 -200.911 100.896 22.0972 6.978 -118.017 PRESSAVG: 2162000 -17.1662 30.2089 19.9134 30.2089 3.98822 -31.4242 19.9134 -31.4242 8.19952 GPRESSAVG: 2162000 -17.327 30.0675 19.9929 30.2919 3.9998 -30.9604 19.9586 -31.3476 8.32202 TIMING: 2162000 CPU: 5635.23, 0.00257789/step Wall: 5635.23, 0.00257789/step, 5.61263 hours remaining, 207.785156 MB of memory in use. ENERGY: 2162000 649.0128 1749.6375 1749.0213 109.8392 -212662.3539 18273.6894 0.0000 0.0000 34748.5327 -155382.6210 301.3573 -190131.1537 -155282.1206 299.6048 -127.8872 -97.9533 560994.7348 -1.6595 -1.6684 PRESSURE: 2163000 -179.067 -65.8924 -1.5209 -65.8922 -120.502 -148.631 -1.5206 -148.631 57.4377 GPRESSURE: 2163000 -143.37 -101.437 -9.96481 50.0957 -112.07 -169.581 26.8121 -126.786 124.17 PRESSAVG: 2163000 8.30953 8.81268 -7.46328 8.81267 -52.5677 -1.96148 -7.46326 -1.9615 34.504 GPRESSAVG: 2163000 8.56551 9.1867 -7.23829 8.75742 -52.7735 -2.10023 -7.4443 -2.08695 34.7271 TIMING: 2163000 CPU: 5637.81, 0.00258206/step Wall: 5637.81, 0.00258206/step, 5.62101 hours remaining, 207.808594 MB of memory in use. ENERGY: 2163000 609.5330 1763.4498 1757.5767 103.9979 -212382.5029 18235.7481 0.0000 0.0000 34435.0493 -155477.1482 298.6386 -189912.1974 -155377.8489 299.3827 -80.7105 -43.7567 561975.5759 -3.2514 -3.1603 PRESSURE: 2164000 -137.826 91.6519 -19.9322 91.6509 110.6 -57.9809 -19.9332 -57.9813 -282.806 GPRESSURE: 2164000 -38.4315 70.8363 -70.6033 -16.4906 73.5561 -63.3479 -44.5424 -102.989 -257.019 PRESSAVG: 2164000 24.7108 -53.5125 3.88223 -53.5126 10.4257 -6.52204 3.88225 -6.52204 6.63389 GPRESSAVG: 2164000 24.6622 -53.6283 3.31079 -53.7014 10.4194 -6.81319 3.87068 -6.21885 6.67221 TIMING: 2164000 CPU: 5640.39, 0.0025791/step Wall: 5640.39, 0.0025791/step, 5.61384 hours remaining, 207.808594 MB of memory in use. ENERGY: 2164000 631.9127 1836.7740 1739.9447 91.5469 -212662.9645 18137.5641 0.0000 0.0000 34273.5305 -155951.6917 297.2378 -190225.2221 -155854.0834 298.4252 -103.3441 -73.9649 561500.7786 13.9235 13.9179 LDB: ============= START OF LOAD BALANCING ============== 5644.32 LDB: ============== END OF LOAD BALANCING =============== 5644.32 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5644.32 LDB: ============= START OF LOAD BALANCING ============== 5644.58 LDB: Largest compute 5840 load 0.028345 is 23.7% of average load 0.119654 LDB: Average compute 0.001342 is 1.1% of average load 0.119654 LDB: TIME 5644.58 LOAD: AVG 0.119654 MAX 0.163121 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.125 MB LDB: TIME 5644.58 LOAD: AVG 0.119654 MAX 0.163121 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.328 MB LDB: TIME 5644.58 LOAD: AVG 0.119654 MAX 0.163121 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.328 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5644.59 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5644.59 PRESSURE: 2165000 -222.557 -70.3908 -113.312 -70.3906 -94.475 -79.7206 -113.31 -79.7223 175.872 GPRESSURE: 2165000 -134.823 -56.438 -117.493 -31.089 -93.3421 -115.717 -13.63 -12.5017 188.956 PRESSAVG: 2165000 -20.8171 -18.9517 15.6243 -18.9517 30.2213 29.8349 15.6243 29.8349 -12.5624 GPRESSAVG: 2165000 -20.7756 -19.2947 15.6102 -18.6917 30.3926 30.104 15.7286 29.83 -12.7241 TIMING: 2165000 CPU: 5642.99, 0.00259394/step Wall: 5642.99, 0.00259394/step, 5.64543 hours remaining, 206.730469 MB of memory in use. ENERGY: 2165000 611.0337 1766.4601 1740.7726 109.4709 -212378.9682 18230.9969 0.0000 0.0000 34454.4478 -155465.7864 298.8068 -189920.2341 -155370.8061 298.6920 -47.0535 -13.0699 563399.9725 -1.0527 -1.0357 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2165000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2165000 WRITING COORDINATES TO RESTART FILE AT STEP 2165000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2165000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2166000 139.219 -183.721 76.9217 -183.721 156.205 31.8863 76.9213 31.8868 77.4885 GPRESSURE: 2166000 171.774 -204.939 92.085 -120.085 181.414 7.55338 53.7801 -9.58567 129.427 PRESSAVG: 2166000 7.54635 15.1956 -21.4885 15.1956 -12.8099 -11.9721 -21.4885 -11.9721 14.439 GPRESSAVG: 2166000 7.71883 15.3156 -21.2885 15.1267 -13.125 -11.7357 -21.616 -12.2329 14.369 TIMING: 2166000 CPU: 5647.92, 0.00492979/step Wall: 5647.92, 0.00492979/step, 10.7278 hours remaining, 206.933594 MB of memory in use. ENERGY: 2166000 568.6254 1808.8984 1753.5733 103.6158 -212578.8659 18451.5873 0.0000 0.0000 34431.1870 -155461.3786 298.6051 -189892.5656 -155368.3030 299.0639 124.3041 160.8715 561531.5085 3.0585 2.9876 PRESSURE: 2167000 -47.2311 -326.527 70.6284 -326.527 -256.819 -15.2568 70.628 -15.2579 52.52 GPRESSURE: 2167000 -7.03664 -314.673 47.8018 -246.747 -228.619 -23.2452 99.9207 -95.0117 74.3721 PRESSAVG: 2167000 57.813 -2.64481 8.02825 -2.64484 -49.9507 13.304 8.02823 13.304 13.626 GPRESSAVG: 2167000 57.9967 -2.56099 7.86264 -2.5391 -50.0574 13.3482 8.04031 13.1192 13.4021 TIMING: 2167000 CPU: 5650.49, 0.00257444/step Wall: 5650.49, 0.00257444/step, 5.60156 hours remaining, 206.933594 MB of memory in use. ENERGY: 2167000 601.9542 1797.7360 1732.7167 99.3146 -212430.3354 18174.7498 0.0000 0.0000 34607.1656 -155416.6984 300.1313 -190023.8640 -155322.6441 299.6144 -83.8432 -53.7611 560693.6367 7.1628 7.1138 PRESSURE: 2168000 -131.121 122.672 -70.6043 122.671 -17.9388 -73.616 -70.6051 -73.6193 50.8478 GPRESSURE: 2168000 -104.581 159.131 10.2956 118.476 51.4344 -54.8879 -87.1193 -83.0425 54.8285 PRESSAVG: 2168000 8.77465 -16.8018 -0.46213 -16.8018 -13.9014 -4.23259 -0.462121 -4.23253 21.3025 GPRESSAVG: 2168000 8.41299 -16.7634 -0.478069 -16.4512 -13.7338 -4.14076 -0.0441833 -4.1155 21.3331 TIMING: 2168000 CPU: 5653.06, 0.00256437/step Wall: 5653.06, 0.00256437/step, 5.57894 hours remaining, 206.933594 MB of memory in use. ENERGY: 2168000 655.7604 1824.4583 1737.6518 109.4361 -212504.6620 18398.2375 0.0000 0.0000 34390.8924 -155388.2256 298.2557 -189779.1180 -155293.8874 298.7167 -32.7373 0.5607 561042.1574 5.3919 5.3374 LDB: ============= START OF LOAD BALANCING ============== 5656.98 LDB: ============== END OF LOAD BALANCING =============== 5656.98 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5656.98 LDB: ============= START OF LOAD BALANCING ============== 5657.24 LDB: Largest compute 5840 load 0.028482 is 23.8% of average load 0.119691 LDB: Average compute 0.001341 is 1.1% of average load 0.119691 LDB: TIME 5657.25 LOAD: AVG 0.119691 MAX 0.161954 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.281 MB LDB: TIME 5657.25 LOAD: AVG 0.119691 MAX 0.161954 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.484 MB LDB: TIME 5657.25 LOAD: AVG 0.119691 MAX 0.161954 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.484 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5657.25 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5657.25 PRESSURE: 2169000 91.4433 -107.617 -41.9417 -107.617 -15.6192 -79.0303 -41.941 -79.0306 20.8248 GPRESSURE: 2169000 168.569 -90.3031 12.5955 -154.996 -12.1766 -51.0022 -115.119 -155.724 32.4746 PRESSAVG: 2169000 4.777 -0.724303 10.308 -0.724336 17.934 -22.7562 10.308 -22.7562 -11.7297 GPRESSAVG: 2169000 4.60967 -0.87713 10.5113 -1.70664 17.7376 -23.1407 10.1676 -22.3 -11.4001 TIMING: 2169000 CPU: 5655.65, 0.00259159/step Wall: 5655.65, 0.00259159/step, 5.63743 hours remaining, 208.214844 MB of memory in use. ENERGY: 2169000 599.2178 1778.8519 1725.9756 118.0618 -212434.3716 18342.9847 0.0000 0.0000 34519.2705 -155350.0092 299.3690 -189869.2798 -155259.5637 299.5025 32.2163 62.9557 562044.2133 3.6604 3.6490 PRESSURE: 2170000 -44.86 -110.302 -68.2653 -110.303 32.4737 -29.802 -68.264 -29.8016 -74.5577 GPRESSURE: 2170000 -39.279 -7.55884 -95.0855 -126.878 68.6164 11.8964 -55.1477 -79.7608 -21.8657 PRESSAVG: 2170000 32.6924 -6.94476 0.93501 -6.9448 -33.242 -15.5013 0.93502 -15.5013 14.0939 GPRESSAVG: 2170000 32.827 -6.8204 0.487643 -6.5472 -33.1118 -15.096 0.99244 -16.0148 13.6919 TIMING: 2170000 CPU: 5658.22, 0.00257038/step Wall: 5658.22, 0.00257038/step, 5.59058 hours remaining, 208.214844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2170000 590.1205 1764.2398 1736.8119 105.2776 -212828.5853 18422.9923 0.0000 0.0000 34475.5027 -155733.6406 298.9894 -190209.1433 -155642.6379 298.2969 -28.9814 2.4906 562407.9631 4.5148 4.4690 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2170000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2170000 WRITING COORDINATES TO RESTART FILE AT STEP 2170000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2170000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2171000 105.789 -181.781 38.267 -181.781 -621.437 84.8315 38.2664 84.8311 -299.999 GPRESSURE: 2171000 105.701 -138.158 35.408 -223.075 -578.002 -16.3703 39.3971 151.789 -256.887 PRESSAVG: 2171000 26.2737 -8.59401 -2.01062 -8.59405 -30.0927 -22.3717 -2.01066 -22.3717 12.8282 GPRESSAVG: 2171000 26.1908 -8.42272 -1.64392 -8.80635 -29.9352 -22.8296 -2.11821 -21.716 12.7636 TIMING: 2171000 CPU: 5660.87, 0.00264968/step Wall: 5660.87, 0.00264968/step, 5.76233 hours remaining, 208.339844 MB of memory in use. ENERGY: 2171000 600.8084 1772.1884 1713.5786 99.6427 -212134.6746 17911.2676 0.0000 0.0000 34223.3312 -155813.8577 296.8025 -190037.1889 -155719.1498 297.9451 -271.8822 -243.0626 563075.4811 3.0031 3.0064 PRESSURE: 2172000 243.251 192.462 -91.0541 192.461 -86.8627 -45.9897 -91.0544 -45.989 -67.089 GPRESSURE: 2172000 245.713 186.149 -168.079 89.373 -56.5655 -76.5182 -84.1549 -96.3115 -2.44008 PRESSAVG: 2172000 -23.9424 -12.2052 -28.0525 -12.2051 -9.79034 11.0186 -28.0525 11.0186 14.3627 GPRESSAVG: 2172000 -23.9727 -12.0831 -28.1541 -12.5412 -9.80676 11.002 -28.3717 10.7696 14.4675 TIMING: 2172000 CPU: 5663.44, 0.00257592/step Wall: 5663.44, 0.00257592/step, 5.6012 hours remaining, 208.398438 MB of memory in use. ENERGY: 2172000 622.5813 1757.5415 1715.4037 111.1416 -212744.0576 18325.1584 0.0000 0.0000 34425.4932 -155786.7379 298.5557 -190212.2310 -155695.8043 297.7195 29.7665 62.2357 560756.4263 -6.4567 -6.4373 LDB: ============= START OF LOAD BALANCING ============== 5667.37 LDB: ============== END OF LOAD BALANCING =============== 5667.37 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5667.37 LDB: ============= START OF LOAD BALANCING ============== 5667.63 LDB: Largest compute 5840 load 0.028526 is 23.8% of average load 0.119662 LDB: Average compute 0.001347 is 1.1% of average load 0.119662 LDB: TIME 5667.63 LOAD: AVG 0.119662 MAX 0.160567 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.996 MB LDB: TIME 5667.63 LOAD: AVG 0.119662 MAX 0.160567 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.996 MB LDB: TIME 5667.63 LOAD: AVG 0.119662 MAX 0.160567 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.996 MB LDB: ============== END OF LOAD BALANCING =============== 5667.64 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5667.64 PRESSURE: 2173000 -10.3698 12.8192 119.304 12.8175 -71.1532 4.96171 119.304 4.96174 -233.313 GPRESSURE: 2173000 -3.01914 -50.2987 -2.67238 45.8428 -35.0513 -27.9294 14.4966 4.60348 -204.259 PRESSAVG: 2173000 9.90563 10.4863 -13.1952 10.4863 29.692 -3.46579 -13.1952 -3.46579 -12.3792 GPRESSAVG: 2173000 9.70219 10.0316 -13.4273 10.8686 29.6454 -3.29587 -12.3463 -3.64557 -12.0679 TIMING: 2173000 CPU: 5666.03, 0.00258951/step Wall: 5666.03, 0.00258951/step, 5.63004 hours remaining, 209.125000 MB of memory in use. ENERGY: 2173000 602.7599 1812.6141 1736.2745 94.8516 -212135.2128 17992.7020 0.0000 0.0000 34443.5065 -155452.5042 298.7120 -189896.0107 -155358.3212 298.7256 -104.9452 -80.7765 560236.3345 9.0728 9.0932 PRESSURE: 2174000 -352.167 -40.2976 -45.4526 -40.2977 -284.938 79.5493 -45.4537 79.5487 -390.565 GPRESSURE: 2174000 -306.288 -61.2485 -60.7911 -17.8808 -264.598 105.451 2.88459 88.5504 -375.003 PRESSAVG: 2174000 3.18146 4.66059 4.7949 4.66058 22.8856 -7.66729 4.7949 -7.66728 -7.92594 GPRESSAVG: 2174000 3.05864 4.89508 5.11367 4.53606 22.8992 -7.70629 4.45193 -7.61205 -7.76366 TIMING: 2174000 CPU: 5668.61, 0.00257566/step Wall: 5668.61, 0.00257566/step, 5.5992 hours remaining, 209.125000 MB of memory in use. ENERGY: 2174000 647.7215 1762.2728 1718.2090 98.3203 -212170.6178 17756.6069 0.0000 0.0000 34375.0378 -155812.4496 298.1182 -190187.4874 -155722.2888 298.2473 -342.5568 -315.2964 561277.8706 6.0471 6.0647 PRESSURE: 2175000 -139.729 -85.0153 58.8539 -85.0147 -72.021 136.974 58.8541 136.974 121.925 GPRESSURE: 2175000 -55.2541 -25.1996 7.77593 -103.126 -120.705 110.066 0.502489 125.173 195.521 PRESSAVG: 2175000 35.7063 22.9616 -10.1224 22.9617 -33.2344 -15.9323 -10.1224 -15.9323 2.43754 GPRESSAVG: 2175000 36.4011 22.8268 -10.2127 22.8454 -33.3442 -16.0379 -10.3487 -15.5006 1.97828 TIMING: 2175000 CPU: 5671.18, 0.0025729/step Wall: 5671.18, 0.0025729/step, 5.59249 hours remaining, 209.406250 MB of memory in use. ENERGY: 2175000 618.7684 1772.3576 1752.2279 110.2882 -212575.1125 18431.1639 0.0000 0.0000 34498.0563 -155392.2502 299.1850 -189890.3065 -155294.4264 298.7764 -29.9416 6.5205 562079.2156 1.6365 1.6784 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2175000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2175000 WRITING COORDINATES TO RESTART FILE AT STEP 2175000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2175000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2176000 214.217 33.3345 -31.7505 33.3362 69.6404 49.3998 -31.7506 49.3977 106.822 GPRESSURE: 2176000 216.776 25.4135 -90.2383 13.244 129.464 7.70765 79.6944 115.922 130.552 PRESSAVG: 2176000 7.11675 -7.41995 -2.61307 -7.41997 -2.38929 -16.7095 -2.61305 -16.7095 -8.5641 GPRESSAVG: 2176000 6.64844 -7.17324 -2.79509 -7.25617 -2.32332 -16.4474 -2.50278 -16.6675 -8.24609 TIMING: 2176000 CPU: 5673.77, 0.00259292/step Wall: 5673.77, 0.00259292/step, 5.63529 hours remaining, 209.406250 MB of memory in use. ENERGY: 2176000 609.7266 1763.7079 1709.6516 102.1558 -212315.4432 18370.0414 0.0000 0.0000 34291.6999 -155468.4600 297.3954 -189760.1599 -155375.0840 299.0750 130.2266 158.9305 560510.2751 -1.2789 -1.3070 LDB: ============= START OF LOAD BALANCING ============== 5677.7 LDB: ============== END OF LOAD BALANCING =============== 5677.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5677.7 LDB: ============= START OF LOAD BALANCING ============== 5677.96 LDB: Largest compute 5840 load 0.027104 is 22.6% of average load 0.119670 LDB: Average compute 0.001346 is 1.1% of average load 0.119670 LDB: TIME 5677.96 LOAD: AVG 0.11967 MAX 0.162878 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.285 MB LDB: TIME 5677.96 LOAD: AVG 0.11967 MAX 0.162878 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.488 MB LDB: TIME 5677.96 LOAD: AVG 0.11967 MAX 0.162878 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.488 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5677.96 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5677.97 PRESSURE: 2177000 -160.637 -24.11 -238.713 -24.1093 -94.8034 -65.4411 -238.713 -65.4405 24.037 GPRESSURE: 2177000 -120.174 -46.0573 -123.961 84.6762 -113.883 41.8115 -277.908 -122.018 99.2107 PRESSAVG: 2177000 -43.7769 -12.3836 -17.9234 -12.3836 29.8256 24.2596 -17.9234 24.2596 15.5006 GPRESSAVG: 2177000 -43.5531 -12.421 -17.6139 -12.3534 29.9882 24.1798 -17.9513 24.101 15.1544 TIMING: 2177000 CPU: 5676.36, 0.00258328/step Wall: 5676.36, 0.00258328/step, 5.61361 hours remaining, 206.875000 MB of memory in use. ENERGY: 2177000 614.6474 1818.4326 1750.2240 111.3710 -212795.3169 18221.5971 0.0000 0.0000 34483.6157 -155795.4290 299.0598 -190279.0448 -155704.0394 298.6182 -77.1345 -44.9490 559965.1186 0.5164 0.5299 PRESSURE: 2178000 -277.403 20.1815 -1.39455 20.1813 -77.6056 -8.93542 -1.39495 -8.93661 -191.65 GPRESSURE: 2178000 -272.486 -31.1729 7.16276 5.09421 13.8483 -22.0373 -67.2586 -56.15 -180.78 PRESSAVG: 2178000 -11.2712 -3.31814 -7.0468 -3.31811 17.3134 -1.72381 -7.04679 -1.72383 -19.065 GPRESSAVG: 2178000 -11.3044 -3.28944 -7.26592 -3.5316 17.3375 -1.30548 -7.04969 -2.0581 -19.1296 TIMING: 2178000 CPU: 5678.93, 0.00257409/step Wall: 5678.93, 0.00257409/step, 5.59292 hours remaining, 207.148438 MB of memory in use. ENERGY: 2178000 630.9777 1728.2548 1718.2801 107.2138 -212362.6086 18089.4613 0.0000 0.0000 34356.9566 -155731.4642 297.9613 -190088.4208 -155630.1730 298.5669 -182.2195 -146.4727 561091.8923 -4.3410 -4.3655 PRESSURE: 2179000 51.7781 73.8824 -80.2017 73.8832 135.7 -109.892 -80.2027 -109.892 -115.259 GPRESSURE: 2179000 68.978 86.3332 -69.167 98.0712 177.534 -178.323 -169.286 -114.88 -82.1041 PRESSAVG: 2179000 34.2046 -3.90722 4.54223 -3.90717 30.9663 -4.82526 4.54219 -4.82523 -40.8112 GPRESSAVG: 2179000 34.2619 -3.77646 4.83592 -4.16233 30.9613 -4.8439 4.22525 -4.32743 -40.8482 TIMING: 2179000 CPU: 5681.51, 0.00257669/step Wall: 5681.51, 0.00257669/step, 5.59786 hours remaining, 207.148438 MB of memory in use. ENERGY: 2179000 592.4625 1798.7139 1734.9665 93.2916 -212620.9830 18257.5419 0.0000 0.0000 34407.9845 -155736.0221 298.4039 -190144.0065 -155643.6302 298.3313 24.0732 54.8028 560442.0115 8.1199 8.1250 PRESSURE: 2180000 198.011 124.768 136.202 124.768 -418.896 301.526 136.202 301.527 291.582 GPRESSURE: 2180000 215.841 144.827 158.111 111.293 -345.124 422.28 42.1906 163.786 313.04 PRESSAVG: 2180000 -14.2051 19.3537 -11.049 19.3536 3.32237 18.5633 -11.049 18.5633 -11.4901 GPRESSAVG: 2180000 -14.1057 19.0764 -11.5046 19.4403 3.18015 18.4061 -10.7631 17.9235 -11.6501 TIMING: 2180000 CPU: 5684.08, 0.00257537/step Wall: 5684.08, 0.00257537/step, 5.59427 hours remaining, 207.148438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2180000 625.1842 1775.0531 1706.8102 92.3081 -212417.9341 18269.9957 0.0000 0.0000 34517.5830 -155430.9998 299.3544 -189948.5829 -155342.9942 298.5687 23.5655 61.2523 561997.3524 -7.4576 -7.5252 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2180000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2180000 WRITING COORDINATES TO RESTART FILE AT STEP 2180000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2180000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 5688.03 LDB: ============== END OF LOAD BALANCING =============== 5688.03 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5688.03 LDB: ============= START OF LOAD BALANCING ============== 5688.29 LDB: Largest compute 5840 load 0.027224 is 22.8% of average load 0.119642 LDB: Average compute 0.001342 is 1.1% of average load 0.119642 LDB: TIME 5688.29 LOAD: AVG 0.119642 MAX 0.16144 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.672 MB LDB: TIME 5688.29 LOAD: AVG 0.119642 MAX 0.16144 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.914 MB LDB: TIME 5688.29 LOAD: AVG 0.119642 MAX 0.16144 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.914 MB LDB: ============== END OF LOAD BALANCING =============== 5688.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5688.3 PRESSURE: 2181000 -44.864 -51.0003 110.288 -51.0011 -91.1223 3.85593 110.288 3.85745 -134.326 GPRESSURE: 2181000 15.7101 -80.0482 103.069 -60.5654 -80.1181 -118.65 115.534 -21.498 -116.788 PRESSAVG: 2181000 -4.67527 3.84604 15.6356 3.84602 -5.42667 -4.72973 15.6356 -4.72978 -8.85984 GPRESSAVG: 2181000 -4.59114 3.83143 15.5836 3.83463 -5.38404 -5.06474 15.9102 -4.3553 -8.96552 TIMING: 2181000 CPU: 5686.69, 0.00260664/step Wall: 5686.69, 0.00260664/step, 5.66149 hours remaining, 206.605469 MB of memory in use. ENERGY: 2181000 590.9071 1776.1983 1731.1197 101.2517 -212048.5594 18087.0810 0.0000 0.0000 34608.0590 -155153.9425 300.1390 -189762.0016 -155056.5598 299.3632 -90.1042 -60.3988 562928.8150 -6.3206 -6.3136 PRESSURE: 2182000 -91.9037 -17.8631 171.857 -17.8626 -378.248 -111.456 171.859 -111.457 -22.7449 GPRESSURE: 2182000 -53.1356 33.1882 79.0144 -23.0641 -317.572 -129.2 94.7275 -88.4016 -26.1492 PRESSAVG: 2182000 35.6272 15.3213 -19.9887 15.3213 -18.4054 11.677 -19.9887 11.6771 -9.25972 GPRESSAVG: 2182000 35.3204 15.503 -19.8982 15.2993 -18.2587 12.0396 -20.0323 11.8148 -9.09322 TIMING: 2182000 CPU: 5689.26, 0.00256683/step Wall: 5689.26, 0.00256683/step, 5.5743 hours remaining, 206.875000 MB of memory in use. ENERGY: 2182000 588.9861 1806.9944 1723.4300 94.2232 -211978.3252 17981.6605 0.0000 0.0000 34552.7783 -155230.2527 299.6596 -189783.0310 -155141.4135 299.4873 -164.2987 -132.2856 562094.6805 2.6540 2.6562 PRESSURE: 2183000 24.4879 15.6573 -9.22601 15.6564 -65.592 15.8998 -9.22543 15.899 -339.866 GPRESSURE: 2183000 17.5719 -30.8758 -80.0388 45.1895 11.4149 61.0611 -27.6321 32.3673 -313.956 PRESSAVG: 2183000 18.2235 -0.316328 -46.2995 -0.316393 -13.8446 13.2947 -46.2995 13.2947 2.22062 GPRESSAVG: 2183000 18.6092 -0.539853 -46.4362 -0.419898 -14.432 13.2709 -45.9968 13.3878 2.27875 TIMING: 2183000 CPU: 5691.83, 0.00257463/step Wall: 5691.83, 0.00257463/step, 5.59051 hours remaining, 206.875000 MB of memory in use. ENERGY: 2183000 576.0713 1724.9465 1729.7753 79.8731 -212513.6843 18277.4345 0.0000 0.0000 34502.7356 -155622.8481 299.2256 -190125.5837 -155529.9613 298.9985 -126.9901 -94.9899 562962.7667 2.1999 2.1520 PRESSURE: 2184000 10.037 221.156 -176.255 221.157 60.5715 210.811 -176.255 210.812 53.3961 GPRESSURE: 2184000 95.8924 204.891 -200.115 70.9652 91.417 152.836 -139.654 181.916 34.9677 PRESSAVG: 2184000 35.1948 -13.2146 -8.11785 -13.2146 -14.0646 22.3605 -8.11784 22.3605 -9.26529 GPRESSAVG: 2184000 34.8726 -12.7918 -8.38225 -13.5243 -13.934 22.2441 -8.23561 22.1068 -9.18514 TIMING: 2184000 CPU: 5694.41, 0.00257862/step Wall: 5694.41, 0.00257862/step, 5.59847 hours remaining, 206.875000 MB of memory in use. ENERGY: 2184000 607.7308 1772.2504 1718.1513 95.5999 -212794.4614 18436.9952 0.0000 0.0000 34417.1432 -155746.5906 298.4833 -190163.7338 -155659.6774 298.3817 41.3348 74.0924 561034.9138 3.9550 3.9178 LDB: ============= START OF LOAD BALANCING ============== 5698.34 LDB: ============== END OF LOAD BALANCING =============== 5698.34 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5698.34 LDB: ============= START OF LOAD BALANCING ============== 5698.59 LDB: Largest compute 5840 load 0.027043 is 22.6% of average load 0.119622 LDB: Average compute 0.001342 is 1.1% of average load 0.119622 LDB: TIME 5698.6 LOAD: AVG 0.119622 MAX 0.162721 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.699 MB LDB: TIME 5698.6 LOAD: AVG 0.119622 MAX 0.162721 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.777 MB LDB: TIME 5698.6 LOAD: AVG 0.119622 MAX 0.162721 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.777 MB LDB: ============== END OF LOAD BALANCING =============== 5698.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5698.6 PRESSURE: 2185000 -60.8514 142.178 117.204 142.178 -136.005 -72.1049 117.203 -72.1049 109.27 GPRESSURE: 2185000 -41.7632 109.894 114.412 99.7854 -99.4002 -67.148 68.8695 -9.96263 157.906 PRESSAVG: 2185000 -1.76815 21.2717 19.0574 21.2717 -10.4697 2.55075 19.0574 2.55075 16.7848 GPRESSAVG: 2185000 -1.8111 21.1379 19.4888 21.711 -10.3209 2.4806 18.8032 2.74643 16.9193 TIMING: 2185000 CPU: 5697, 0.00258755/step Wall: 5697, 0.00258755/step, 5.61713 hours remaining, 206.929688 MB of memory in use. ENERGY: 2185000 585.2264 1703.8215 1750.5161 95.7294 -212247.1081 18207.7366 0.0000 0.0000 34492.6815 -155411.3965 299.1384 -189904.0780 -155318.9532 298.9482 -29.1954 5.5809 562181.5724 1.5157 1.5958 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2185000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2185000 WRITING COORDINATES TO RESTART FILE AT STEP 2185000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2185000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2186000 -28.3013 -38.1398 -38.5854 -38.1398 -59.8789 -112.148 -38.5856 -112.147 -229.683 GPRESSURE: 2186000 81.4228 -37.8094 -97.399 44.7036 -56.6629 -105.791 -2.87095 -115.611 -246.664 PRESSAVG: 2186000 38.6155 -0.291536 -6.0895 -0.291537 22.6838 22.0222 -6.0895 22.0221 -51.0358 GPRESSAVG: 2186000 38.6713 -0.408063 -6.04631 -0.152104 22.663 21.9546 -5.81856 22.0123 -51.2831 TIMING: 2186000 CPU: 5699.71, 0.00271461/step Wall: 5699.71, 0.00271461/step, 5.89221 hours remaining, 206.949219 MB of memory in use. ENERGY: 2186000 596.1196 1773.1462 1728.3746 110.6706 -212186.8303 18130.3913 0.0000 0.0000 34584.3463 -155263.7817 299.9334 -189848.1280 -155173.4448 299.0301 -105.9544 -73.9682 562240.5484 3.4212 3.3504 PRESSURE: 2187000 6.78266 -95.5286 -44.0613 -95.5288 -63.9153 -109.722 -44.0615 -109.723 229.272 GPRESSURE: 2187000 23.726 -124.119 -12.8135 -126.119 -26.6821 -77.9193 42.1668 -33.6256 268.733 PRESSAVG: 2187000 -31.8208 -3.52784 15.4002 -3.52782 50.2514 -3.63981 15.4003 -3.63978 -2.47986 GPRESSAVG: 2187000 -31.7526 -2.82159 15.4403 -3.79855 50.5786 -3.70106 15.0965 -3.58521 -2.63424 TIMING: 2187000 CPU: 5702.29, 0.00257711/step Wall: 5702.29, 0.00257711/step, 5.59304 hours remaining, 206.949219 MB of memory in use. ENERGY: 2187000 609.9372 1803.1052 1726.7515 100.4592 -212090.4431 18147.9194 0.0000 0.0000 34409.4081 -155292.8624 298.4162 -189702.2706 -155203.3974 299.8453 57.3799 88.5923 560942.6868 5.3169 5.3973 PRESSURE: 2188000 136.378 52.0639 -36.3588 52.0637 -51.5307 138.323 -36.3581 138.323 164.816 GPRESSURE: 2188000 195.558 64.5936 -14.0656 5.64198 -1.58831 169.646 55.3569 175.856 156.927 PRESSAVG: 2188000 0.727403 5.58212 22.6581 5.5821 3.84677 -10.7716 22.658 -10.7716 15.5009 GPRESSAVG: 2188000 1.01193 5.18553 22.2091 5.8835 3.74987 -10.821 22.7221 -10.5359 15.4697 TIMING: 2188000 CPU: 5704.86, 0.00256895/step Wall: 5704.86, 0.00256895/step, 5.57461 hours remaining, 206.964844 MB of memory in use. ENERGY: 2188000 588.0644 1729.5740 1727.4312 105.2715 -212488.7774 18523.7882 0.0000 0.0000 34631.4289 -155183.2192 300.3417 -189814.6481 -155085.9765 299.3794 83.2214 116.9655 561567.5473 6.6917 6.7438 LDB: ============= START OF LOAD BALANCING ============== 5708.78 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 5708.78 LDB: =============== DONE WITH MIGRATION ================ 5708.79 LDB: ============= START OF LOAD BALANCING ============== 5709.04 LDB: Largest compute 5840 load 0.027002 is 22.6% of average load 0.119656 LDB: Average compute 0.001342 is 1.1% of average load 0.119656 LDB: TIME 5709.05 LOAD: AVG 0.119656 MAX 0.161521 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.633 MB LDB: TIME 5709.05 LOAD: AVG 0.119656 MAX 0.161521 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.633 MB LDB: TIME 5709.05 LOAD: AVG 0.119656 MAX 0.161521 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.633 MB LDB: ============== END OF LOAD BALANCING =============== 5709.05 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5709.05 PRESSURE: 2189000 179.566 20.9579 35.837 20.9594 -166.455 133.4 35.837 133.4 116.407 GPRESSURE: 2189000 218.56 5.70746 144.758 19.9298 -139.297 151.206 35.8334 44.3565 141.106 PRESSAVG: 2189000 -0.313353 -3.23366 17.3187 -3.23365 -2.62914 7.82214 17.3187 7.82212 -0.0583416 GPRESSAVG: 2189000 -0.223413 -3.35478 17.2184 -3.68363 -2.39261 8.15741 17.2615 7.49865 -0.149255 TIMING: 2189000 CPU: 5707.45, 0.00258635/step Wall: 5707.45, 0.00258635/step, 5.61167 hours remaining, 208.242188 MB of memory in use. ENERGY: 2189000 610.3083 1830.5767 1722.8434 100.3365 -212359.2647 18390.4029 0.0000 0.0000 34696.2920 -155008.5049 300.9042 -189704.7968 -154915.1124 299.6594 43.1724 73.4563 562578.7014 -1.0003 -0.9218 PRESSURE: 2190000 174.168 -40.3362 -81.2738 -40.3347 -50.8475 -114.545 -81.2747 -114.546 65.9256 GPRESSURE: 2190000 174.208 17.0549 -73.4648 -87.5902 9.11495 -32.2488 -95.0278 -108.412 90.5751 PRESSAVG: 2190000 -4.15094 5.14621 8.09254 5.14623 -31.1766 -3.82223 8.09255 -3.82227 17.5654 GPRESSAVG: 2190000 -4.31938 5.08967 8.60654 5.50513 -31.2395 -4.12456 8.16352 -4.02788 17.7018 TIMING: 2190000 CPU: 5710.02, 0.00257758/step Wall: 5710.02, 0.00257758/step, 5.59192 hours remaining, 208.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2190000 602.9266 1784.3418 1718.0670 99.0617 -212269.6355 18417.5188 0.0000 0.0000 34461.3643 -155186.3553 298.8668 -189647.7196 -155095.0853 299.8011 63.0820 91.2992 564172.4039 -5.9207 -5.9523 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2190000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2190000 WRITING COORDINATES TO RESTART FILE AT STEP 2190000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2190000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2191000 140.203 54.1596 -91.5839 54.159 -48.5237 81.8903 -91.5842 81.8904 -159.168 GPRESSURE: 2191000 188.996 9.12778 -144.763 20.4627 11.4804 -81.8066 39.2794 54.4386 -172.984 PRESSAVG: 2191000 14.7997 -38.7903 -28.0108 -38.7903 -9.00888 9.82272 -28.0108 9.82268 -14.3008 GPRESSAVG: 2191000 14.916 -38.6929 -28.104 -38.9327 -9.10863 9.88173 -28.0156 10.0535 -14.2876 TIMING: 2191000 CPU: 5712.61, 0.00258812/step Wall: 5712.61, 0.00258812/step, 5.61407 hours remaining, 208.664062 MB of memory in use. ENERGY: 2191000 596.3642 1831.2722 1730.4828 101.3877 -212064.9590 18116.5194 0.0000 0.0000 34344.9824 -155343.9504 297.8575 -189688.9328 -155250.0922 298.8969 -22.4965 9.1641 560599.7044 -2.8367 -2.8268 PRESSURE: 2192000 -54.8371 61.2324 -26.6538 61.2325 -87.5917 -57.8477 -26.6535 -57.8484 -268.754 GPRESSURE: 2192000 -2.43782 52.5811 10.1482 -35.4997 -98.0582 -53.1943 25.9236 -68.0876 -227.09 PRESSAVG: 2192000 34.1593 -8.82078 23.5348 -8.82079 -4.25579 10.1092 23.5347 10.1092 -14.854 GPRESSAVG: 2192000 33.9862 -9.06652 23.3849 -8.82234 -4.23369 10.4449 23.3337 9.92545 -14.6331 TIMING: 2192000 CPU: 5715.18, 0.00257215/step Wall: 5715.18, 0.00257215/step, 5.5787 hours remaining, 208.664062 MB of memory in use. ENERGY: 2192000 619.2174 1846.9205 1709.7896 100.4481 -211917.3593 18000.0101 0.0000 0.0000 34653.3442 -154987.6295 300.5318 -189640.9736 -154887.7015 300.0790 -137.0611 -109.1955 562880.4825 5.0165 5.0398 LDB: ============= START OF LOAD BALANCING ============== 5719.11 LDB: ============== END OF LOAD BALANCING =============== 5719.11 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5719.11 LDB: ============= START OF LOAD BALANCING ============== 5719.37 LDB: Largest compute 5840 load 0.026962 is 22.5% of average load 0.119705 LDB: Average compute 0.001346 is 1.1% of average load 0.119705 LDB: TIME 5719.37 LOAD: AVG 0.119705 MAX 0.162251 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.121 MB LDB: TIME 5719.37 LOAD: AVG 0.119705 MAX 0.162251 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.121 MB LDB: TIME 5719.37 LOAD: AVG 0.119705 MAX 0.162251 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.121 MB LDB: ============== END OF LOAD BALANCING =============== 5719.37 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5719.38 PRESSURE: 2193000 -279.498 -122.548 199.264 -122.548 -7.23629 -48.6337 199.263 -48.6336 -84.6134 GPRESSURE: 2193000 -244.766 -68.132 239.337 -71.6773 40.7252 -35.4477 108.937 -84.6838 -75.5195 PRESSAVG: 2193000 -24.1045 -9.15153 6.66849 -9.1515 -2.14756 -16.6373 6.6685 -16.6373 32.8491 GPRESSAVG: 2193000 -24.3772 -8.7226 6.84522 -9.2706 -1.73835 -17.0554 6.72993 -16.701 32.8471 TIMING: 2193000 CPU: 5717.77, 0.00258936/step Wall: 5717.77, 0.00258936/step, 5.61531 hours remaining, 206.160156 MB of memory in use. ENERGY: 2193000 611.6988 1779.6360 1726.3006 97.2232 -212131.3578 18407.3874 0.0000 0.0000 34424.6872 -155084.4245 298.5487 -189509.1118 -154986.8370 299.9025 -123.7825 -93.1867 564755.3727 2.1990 2.2438 PRESSURE: 2194000 -60.6826 5.62884 -15.3199 5.62978 245.088 -158.608 -15.3208 -158.607 119.998 GPRESSURE: 2194000 23.875 63.4623 25.4745 -29.8816 260.931 -178.856 23.1462 -124.629 125.169 PRESSAVG: 2194000 24.5565 19.4927 -8.13033 19.4927 -16.2542 8.02349 -8.13034 8.0235 -7.91217 GPRESSAVG: 2194000 24.7244 19.206 -8.34368 19.3521 -16.6081 8.23924 -7.84074 8.22977 -7.76944 TIMING: 2194000 CPU: 5720.35, 0.00257355/step Wall: 5720.35, 0.00257355/step, 5.58031 hours remaining, 206.160156 MB of memory in use. ENERGY: 2194000 635.8965 1780.2405 1704.5727 102.2745 -212271.2382 18545.6236 0.0000 0.0000 34591.6144 -154911.0160 299.9964 -189502.6305 -154818.3499 299.6688 101.4679 136.6584 564426.4685 0.1301 0.1156 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2195000 WRITING COORDINATES TO RESTART FILE AT STEP 2195000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2195000 85.7221 2.06057 -94.92 2.0599 15.035 -15.5382 -94.9198 -15.5392 -24.947 GPRESSURE: 2195000 95.32 -69.0113 -129.438 8.79673 65.8221 7.92952 -105.972 -12.6132 8.55858 PRESSAVG: 2195000 5.86628 -12.5243 -15.4796 -12.5242 -0.107067 1.81019 -15.4797 1.8102 0.751882 GPRESSAVG: 2195000 5.60171 -12.4909 -15.5483 -12.7216 -0.026478 2.13021 -15.5839 1.35507 0.873766 TIMING: 2195000 CPU: 5722.93, 0.00258475/step Wall: 5722.93, 0.00258475/step, 5.60388 hours remaining, 206.175781 MB of memory in use. ENERGY: 2195000 577.4901 1832.2058 1754.5025 103.9466 -211703.6795 18169.8276 0.0000 0.0000 34543.4636 -154722.2433 299.5788 -189265.7069 -154635.8777 300.7228 25.2700 56.5669 564323.0309 2.1704 2.1497 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2195000 WRITING VELOCITIES TO RESTART FILE AT STEP 2195000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2196000 85.8375 154.942 -202.971 154.942 389.049 -120.916 -202.971 -120.917 -25.7208 GPRESSURE: 2196000 116.477 194.905 -234.081 136.436 409.472 -117.808 -181.818 -113.693 13.4866 PRESSAVG: 2196000 -13.1481 -7.48293 -30.6778 -7.48294 2.89778 17.3336 -30.6778 17.3335 14.2891 GPRESSAVG: 2196000 -13.3904 -7.52416 -30.4361 -7.24519 2.8039 16.8679 -30.8784 17.5402 14.5341 TIMING: 2196000 CPU: 5725.51, 0.0025799/step Wall: 5725.51, 0.0025799/step, 5.59265 hours remaining, 206.195312 MB of memory in use. ENERGY: 2196000 571.5146 1785.7516 1714.4861 103.8984 -212097.7279 18335.7443 0.0000 0.0000 34508.2007 -155078.1322 299.2730 -189586.3329 -154981.1653 299.9833 149.7217 179.8120 561361.8645 1.3463 1.3159 LDB: ============= START OF LOAD BALANCING ============== 5729.44 LDB: ============== END OF LOAD BALANCING =============== 5729.44 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5729.44 LDB: ============= START OF LOAD BALANCING ============== 5729.7 LDB: Largest compute 5840 load 0.027939 is 23.4% of average load 0.119597 LDB: Average compute 0.001338 is 1.1% of average load 0.119597 LDB: TIME 5729.7 LOAD: AVG 0.119597 MAX 0.161413 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.352 MB LDB: TIME 5729.7 LOAD: AVG 0.119597 MAX 0.161413 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.352 MB LDB: TIME 5729.7 LOAD: AVG 0.119597 MAX 0.161413 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.352 MB LDB: ============== END OF LOAD BALANCING =============== 5729.71 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5729.71 PRESSURE: 2197000 93.3889 30.7063 -9.22264 30.7069 56.0612 33.7668 -9.22226 33.768 96.0816 GPRESSURE: 2197000 157.797 12.9813 -11.7155 21.2024 90.7111 97.5964 37.0697 -26.6484 99.5855 PRESSAVG: 2197000 11.4929 35.3596 22.877 35.3596 -30.3314 33.44 22.877 33.4401 2.62137 GPRESSAVG: 2197000 11.9921 35.523 22.515 35.2779 -30.2815 34.0167 22.899 32.841 2.17386 TIMING: 2197000 CPU: 5728.1, 0.00258946/step Wall: 5728.1, 0.00258946/step, 5.61265 hours remaining, 207.363281 MB of memory in use. ENERGY: 2197000 611.2689 1753.0975 1730.4859 102.5375 -212211.3902 18190.7985 0.0000 0.0000 34468.8956 -155354.3063 298.9321 -189823.2019 -155269.2335 299.6747 81.8439 116.0311 559693.7623 -5.4057 -5.3718 PRESSURE: 2198000 -224.446 -156.198 233.976 -156.198 -304.533 110.903 233.975 110.904 107.735 GPRESSURE: 2198000 -176.073 -229.217 191.299 -118.641 -230.508 167.632 277.246 144.635 86.5924 PRESSAVG: 2198000 9.98551 -2.12951 23.1696 -2.12954 -8.28485 9.35511 23.1696 9.35509 3.97463 GPRESSAVG: 2198000 9.50644 -2.18601 23.2715 -1.5642 -7.91098 8.69698 23.2426 9.97914 3.99835 TIMING: 2198000 CPU: 5730.68, 0.00257683/step Wall: 5730.68, 0.00257683/step, 5.58457 hours remaining, 207.363281 MB of memory in use. ENERGY: 2198000 601.4241 1823.0252 1707.2289 101.5388 -212061.4294 18111.7853 0.0000 0.0000 34736.3611 -154980.0659 301.2517 -189716.4270 -154887.9459 299.4034 -140.4148 -106.6629 563846.6633 1.8918 1.8646 PRESSURE: 2199000 107.672 209.545 18.517 209.546 -15.1741 -76.8326 18.5176 -76.8322 93.9547 GPRESSURE: 2199000 144.494 175.185 18.6081 177.104 -27.0906 -41.4256 -37.0367 -163.776 166.482 PRESSAVG: 2199000 -22.1078 -0.0143235 -4.89522 -0.0143382 10.9484 15.8797 -4.89524 15.8798 10.6537 GPRESSAVG: 2199000 -21.7929 0.520513 -4.49743 -0.396611 10.6267 16.1966 -5.0347 15.3516 10.6538 TIMING: 2199000 CPU: 5733.25, 0.00256895/step Wall: 5733.25, 0.00256895/step, 5.56677 hours remaining, 207.414062 MB of memory in use. ENERGY: 2199000 590.1705 1774.5808 1694.7282 109.1235 -212056.6368 18204.6032 0.0000 0.0000 34526.1308 -155157.2996 299.4285 -189683.4304 -155061.3181 299.8052 62.1508 94.6284 560656.1360 -0.1686 -0.1708 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2200000 WRITING COORDINATES TO RESTART FILE AT STEP 2200000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2200000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2200000 36.124 -99.6807 -76.5169 -99.6796 -167.949 74.0966 -76.5175 74.0961 33.2263 GPRESSURE: 2200000 96.647 -180.909 -111.932 -29.7202 -155.626 131.633 -61.3388 26.3039 61.9861 PRESSAVG: 2200000 -3.97228 22.5541 1.09013 22.5541 15.5439 0.752196 1.09012 0.752234 1.82148 GPRESSAVG: 2200000 -4.06546 22.0133 1.10727 22.9117 15.7534 0.427396 1.45975 1.03603 1.72178 TIMING: 2200000 CPU: 5735.94, 0.00268981/step Wall: 5735.94, 0.00268981/step, 5.82791 hours remaining, 207.414062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2200000 595.5934 1805.6245 1735.0890 103.8056 -212446.9941 18418.6946 0.0000 0.0000 34298.6522 -155489.5348 297.4557 -189788.1870 -155403.5030 299.1117 -32.8664 1.0023 562533.2889 4.4644 4.4699 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2200000 LDB: ============= START OF LOAD BALANCING ============== 5739.87 LDB: ============== END OF LOAD BALANCING =============== 5739.87 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5739.87 LDB: ============= START OF LOAD BALANCING ============== 5740.13 LDB: Largest compute 5840 load 0.026688 is 22.3% of average load 0.119614 LDB: Average compute 0.001341 is 1.1% of average load 0.119614 LDB: TIME 5740.13 LOAD: AVG 0.119614 MAX 0.161464 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.781 MB LDB: TIME 5740.13 LOAD: AVG 0.119614 MAX 0.161464 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.781 MB LDB: TIME 5740.13 LOAD: AVG 0.119614 MAX 0.161464 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.781 MB LDB: ============== END OF LOAD BALANCING =============== 5740.13 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5740.14 PRESSURE: 2201000 180.571 -202.747 166.183 -202.747 95.208 -35.1502 166.183 -35.1509 -75.1875 GPRESSURE: 2201000 197.852 -214.186 178.755 -193.607 118.355 -132.31 67.0551 51.8458 -27.447 PRESSAVG: 2201000 -4.43754 8.03463 -16.3913 8.03464 -10.2372 12.1411 -16.3913 12.141 0.105812 GPRESSAVG: 2201000 -4.30371 8.24532 -16.2803 7.77901 -10.2127 11.9961 -16.65 12.186 -0.0975164 TIMING: 2201000 CPU: 5738.53, 0.00259136/step Wall: 5738.53, 0.00259136/step, 5.61389 hours remaining, 208.699219 MB of memory in use. ENERGY: 2201000 595.8099 1784.2068 1677.0139 81.6459 -211824.3936 17973.4225 0.0000 0.0000 34432.1723 -155280.1223 298.6137 -189712.2946 -155199.1288 299.2985 66.8638 96.2533 561019.5972 -4.8563 -4.8713 PRESSURE: 2202000 18.9715 -43.408 -27.4238 -43.4089 140.574 -223.797 -27.4233 -223.799 74.7811 GPRESSURE: 2202000 71.2379 -36.5812 45.7283 -21.4159 184.662 -329.557 -88.2526 -194.986 70.0578 PRESSAVG: 2202000 -21.4019 -19.075 10.7216 -19.075 26.4422 5.15876 10.7216 5.15878 12.7057 GPRESSAVG: 2202000 -21.6499 -18.8794 10.7585 -18.7696 26.5673 5.60681 10.3832 5.05035 12.7425 TIMING: 2202000 CPU: 5741.1, 0.00257232/step Wall: 5741.1, 0.00257232/step, 5.57194 hours remaining, 208.714844 MB of memory in use. ENERGY: 2202000 599.6964 1784.6771 1716.6589 90.4931 -212411.9068 18304.7792 0.0000 0.0000 34446.3146 -155469.2876 298.7363 -189915.6022 -155382.9341 299.2686 78.1090 108.6524 560027.0319 5.9153 5.8866 PRESSURE: 2203000 -60.3575 106.719 -88.6849 106.719 20.6224 -62.2288 -88.6861 -62.229 -27.3373 GPRESSURE: 2203000 -32.1891 96.2498 -113.488 119.175 86.131 -98.6095 0.210493 -41.8172 -19.1565 PRESSAVG: 2203000 33.3942 -5.52822 -13.7494 -5.52827 -31.0289 -2.2522 -13.7494 -2.25225 4.41456 GPRESSAVG: 2203000 33.5404 -5.56908 -13.5525 -5.3475 -31.0011 -2.5264 -13.5879 -1.86356 4.56908 TIMING: 2203000 CPU: 5743.67, 0.00257306/step Wall: 5743.67, 0.00257306/step, 5.57281 hours remaining, 208.714844 MB of memory in use. ENERGY: 2203000 601.1459 1807.0043 1711.1835 95.3145 -212510.8672 18376.6683 0.0000 0.0000 34428.7044 -155490.8461 298.5836 -189919.5506 -155396.2524 299.2778 -22.3575 11.5952 562579.9276 2.2600 2.3695 PRESSURE: 2204000 -135.652 1.46031 131.039 1.46065 -90.042 -147.603 131.041 -147.605 20.3287 GPRESSURE: 2204000 -119.75 13.7535 15.5147 -29.7261 -80.0521 -164.703 222.261 -216.845 94.4729 PRESSAVG: 2204000 4.27756 4.29698 -7.538 4.297 5.82844 -1.67888 -7.53801 -1.67882 -36.5943 GPRESSAVG: 2204000 4.26341 4.47644 -7.82001 3.82105 5.69644 -1.51285 -7.09016 -2.02644 -36.4377 TIMING: 2204000 CPU: 5746.25, 0.00257377/step Wall: 5746.25, 0.00257377/step, 5.57364 hours remaining, 208.714844 MB of memory in use. ENERGY: 2204000 580.0549 1838.5121 1740.2358 113.0154 -212262.3887 18069.9610 0.0000 0.0000 34370.9212 -155549.6883 298.0825 -189920.6095 -155451.0845 298.4554 -68.4552 -35.1096 561529.1953 -8.8294 -8.8259 LDB: ============= START OF LOAD BALANCING ============== 5750.17 LDB: ============== END OF LOAD BALANCING =============== 5750.17 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5750.18 LDB: ============= START OF LOAD BALANCING ============== 5750.43 LDB: Largest compute 5840 load 0.025102 is 21.0% of average load 0.119684 LDB: Average compute 0.001342 is 1.1% of average load 0.119684 LDB: TIME 5750.44 LOAD: AVG 0.119684 MAX 0.160858 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.691 MB LDB: TIME 5750.44 LOAD: AVG 0.119684 MAX 0.160858 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.715 MB LDB: TIME 5750.44 LOAD: AVG 0.119684 MAX 0.160858 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.715 MB LDB: ============== END OF LOAD BALANCING =============== 5750.44 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5750.44 PRESSURE: 2205000 68.1149 -52.47 -83.7237 -52.4699 -0.264705 -261.071 -83.7238 -261.072 104.38 GPRESSURE: 2205000 134.282 1.39994 -41.7623 7.53484 65.6963 -246.155 -142.357 -255.751 72.3431 PRESSAVG: 2205000 -20.6233 25.5367 -17.4794 25.5367 19.7463 11.2372 -17.4794 11.2372 -2.85234 GPRESSAVG: 2205000 -20.7566 25.6057 -17.194 25.8501 19.9565 10.7619 -18.1777 11.5753 -2.86752 TIMING: 2205000 CPU: 5748.83, 0.00258623/step Wall: 5748.83, 0.00258623/step, 5.59992 hours remaining, 205.648438 MB of memory in use. ENERGY: 2205000 635.5651 1768.9297 1739.4641 100.1171 -212724.0545 18496.5008 0.0000 0.0000 34490.3362 -155493.1415 299.1181 -189983.4777 -155405.2699 299.2418 57.4099 90.7739 560597.5586 -1.2431 -1.2225 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2205000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2205000 WRITING COORDINATES TO RESTART FILE AT STEP 2205000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2205000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2206000 180.462 95.2385 27.1567 95.2395 -176.057 72.777 27.1564 72.7768 -111.494 GPRESSURE: 2206000 168.889 79.6243 -19.1898 90.6933 -125.606 68.0513 44.6866 -31.3435 -53.7647 PRESSAVG: 2206000 36.441 -25.5322 -28.8559 -25.5322 -11.0633 19.0945 -28.8559 19.0945 -9.65838 GPRESSAVG: 2206000 36.3893 -25.6244 -29.121 -25.564 -11.0752 19.2217 -28.3097 19.2877 -9.52321 TIMING: 2206000 CPU: 5753.03, 0.00420025/step Wall: 5753.03, 0.00420025/step, 9.09354 hours remaining, 205.648438 MB of memory in use. ENERGY: 2206000 608.5974 1801.3978 1702.9696 99.1606 -212026.1078 18156.0659 0.0000 0.0000 34281.8871 -155376.0293 297.3103 -189657.9165 -155282.2170 299.5491 -35.6963 -3.4941 561273.9073 5.2398 5.2636 PRESSURE: 2207000 -162.7 -38.9377 67.7109 -38.9375 -101.923 -64.5124 67.7103 -64.5118 20.0413 GPRESSURE: 2207000 -130.411 -64.5945 118.878 -72.0159 -22.0854 -60.2928 7.94152 -39.2493 4.52933 PRESSAVG: 2207000 7.85236 -9.02893 -21.636 -9.02892 -4.01477 -0.573392 -21.636 -0.573377 11.5628 GPRESSAVG: 2207000 7.8465 -9.0329 -21.8671 -9.44959 -4.00165 -0.331845 -21.2555 -0.843005 11.5676 TIMING: 2207000 CPU: 5755.61, 0.00257293/step Wall: 5755.61, 0.00257293/step, 5.56968 hours remaining, 205.648438 MB of memory in use. ENERGY: 2207000 594.6230 1796.0283 1713.0304 116.1578 -212269.0399 18150.3083 0.0000 0.0000 34596.0149 -155302.8772 300.0346 -189898.8921 -155208.6004 299.0116 -81.5273 -49.3225 561907.7627 5.1334 5.1375 PRESSURE: 2208000 -180.123 238.085 -15.6917 238.084 -290.669 -14.1867 -15.692 -14.1859 -88.2544 GPRESSURE: 2208000 -102.117 179.512 32.0159 272.76 -264.765 -8.3082 -58.2842 -25.003 -99.6061 PRESSAVG: 2208000 -12.1727 4.50992 -21.4674 4.50992 -9.29275 36.2707 -21.4674 36.2708 20.967 GPRESSAVG: 2208000 -12.0377 4.32702 -21.1628 4.73468 -9.66236 35.9922 -21.6765 35.8278 21.1411 TIMING: 2208000 CPU: 5758.17, 0.00256335/step Wall: 5758.17, 0.00256335/step, 5.54824 hours remaining, 205.648438 MB of memory in use. ENERGY: 2208000 602.3997 1816.4822 1689.9721 103.9538 -211924.9587 17856.4800 0.0000 0.0000 34593.3182 -155262.3528 300.0112 -189855.6710 -155162.8661 299.5846 -186.3489 -155.4961 562075.1840 -0.1661 -0.1863 LDB: ============= START OF LOAD BALANCING ============== 5762.09 LDB: ============== END OF LOAD BALANCING =============== 5762.09 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5762.09 LDB: ============= START OF LOAD BALANCING ============== 5762.35 LDB: Largest compute 5840 load 0.024728 is 20.6% of average load 0.119765 LDB: Average compute 0.001341 is 1.1% of average load 0.119765 LDB: TIME 5762.35 LOAD: AVG 0.119765 MAX 0.16138 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.762 MB LDB: TIME 5762.35 LOAD: AVG 0.119765 MAX 0.16138 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.965 MB LDB: TIME 5762.36 LOAD: AVG 0.119765 MAX 0.16138 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.965 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5762.36 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5762.36 PRESSURE: 2209000 57.3561 94.0872 6.75171 94.0873 223.377 -30.031 6.75078 -30.0295 -156.174 GPRESSURE: 2209000 31.9746 120.836 -8.99917 101.129 213.741 -50.1339 -33.6563 29.3717 -32.7821 PRESSAVG: 2209000 -32.6782 5.75913 -37.7034 5.75916 35.0773 7.7516 -37.7034 7.75158 0.797281 GPRESSAVG: 2209000 -32.7886 6.10319 -38.0895 5.21711 35.3812 7.93892 -37.6519 8.10944 0.786334 TIMING: 2209000 CPU: 5760.75, 0.00258449/step Wall: 5760.75, 0.00258449/step, 5.59328 hours remaining, 208.214844 MB of memory in use. ENERGY: 2209000 599.4431 1794.5020 1717.5432 102.2199 -212485.5562 18445.1895 0.0000 0.0000 34648.2364 -155178.4222 300.4875 -189826.6586 -155078.9663 299.9352 41.5196 70.9777 561091.6775 1.0655 1.1263 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2210000 WRITING COORDINATES TO RESTART FILE AT STEP 2210000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2210000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2210000 71.51 -9.63171 -87.4786 -9.63046 100.575 12.5333 -87.4784 12.5312 233.303 GPRESSURE: 2210000 141.732 -68.9405 -70.4269 -32.4185 118.136 -20.0345 -59.7174 -20.0455 236.064 PRESSAVG: 2210000 3.47526 -1.77872 -26.6919 -1.77874 6.82698 13.7994 -26.6918 13.7995 -2.67878 GPRESSAVG: 2210000 3.53336 -2.05706 -26.5647 -1.321 6.51294 14.0873 -26.9805 13.0823 -2.52985 TIMING: 2210000 CPU: 5763.35, 0.00259239/step Wall: 5763.35, 0.00259239/step, 5.60965 hours remaining, 208.324219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2210000 567.7355 1748.2105 1728.0613 100.4327 -212123.1991 18193.9714 0.0000 0.0000 34427.4525 -155357.3353 298.5727 -189784.7878 -155264.8987 299.8203 135.1295 165.3109 559876.8113 2.5412 2.5055 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2210000 PRESSURE: 2211000 18.1087 -30.6875 -172.73 -30.6863 -32.8291 -176.725 -172.728 -176.723 50.644 GPRESSURE: 2211000 68.5077 8.77612 -188.807 5.19606 -29.2755 -188.518 -257.428 -92.5464 104.932 PRESSAVG: 2211000 15.9618 -11.5388 -26.1608 -11.5388 -20.1191 37.1928 -26.1608 37.1928 1.47119 GPRESSAVG: 2211000 16.1812 -11.5939 -26.4197 -11.2365 -20.0712 37.1455 -26.2983 37.5726 1.44635 TIMING: 2211000 CPU: 5765.92, 0.00257827/step Wall: 5765.92, 0.00257826/step, 5.57836 hours remaining, 208.324219 MB of memory in use. ENERGY: 2211000 606.5685 1791.3698 1714.2994 112.0332 -212791.4335 18481.8126 0.0000 0.0000 34638.6321 -155446.7179 300.4042 -190085.3500 -155354.3574 299.1181 11.9745 48.0548 561217.9950 -0.8954 -0.8145 PRESSURE: 2212000 -91.4308 80.4733 -12.5987 80.4731 -257.724 128.424 -12.5988 128.423 -28.1211 GPRESSURE: 2212000 -94.8208 48.3275 -17.6576 115.206 -178.876 294.196 78.1646 64.4322 2.32036 PRESSAVG: 2212000 33.4816 -2.46378 -7.65346 -2.4638 -36.8557 -17.1357 -7.65346 -17.1357 7.15957 GPRESSAVG: 2212000 33.5282 -2.2323 -7.26723 -2.76617 -36.6073 -16.8393 -7.61111 -17.2493 6.84749 TIMING: 2212000 CPU: 5768.5, 0.00257583/step Wall: 5768.5, 0.00257583/step, 5.57237 hours remaining, 208.324219 MB of memory in use. ENERGY: 2212000 597.8659 1797.9287 1717.3055 85.8473 -212300.5959 17990.8735 0.0000 0.0000 34815.8750 -155294.9001 301.9413 -190110.7751 -155196.5333 299.4769 -125.7587 -90.4588 562408.0377 1.2619 1.2561 LDB: ============= START OF LOAD BALANCING ============== 5772.43 LDB: ============== END OF LOAD BALANCING =============== 5772.43 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5772.43 LDB: ============= START OF LOAD BALANCING ============== 5772.69 LDB: Largest compute 5840 load 0.023877 is 20.0% of average load 0.119640 LDB: Average compute 0.001340 is 1.1% of average load 0.119640 LDB: TIME 5772.69 LOAD: AVG 0.11964 MAX 0.163023 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.008 MB LDB: TIME 5772.69 LOAD: AVG 0.11964 MAX 0.163023 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.074 MB LDB: TIME 5772.69 LOAD: AVG 0.11964 MAX 0.163023 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.074 MB LDB: ============== END OF LOAD BALANCING =============== 5772.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5772.7 PRESSURE: 2213000 55.0051 -35.9805 131.372 -35.9809 76.1422 168.375 131.372 168.375 59.3637 GPRESSURE: 2213000 102.664 -46.2253 151.276 -71.863 135.679 149.005 91.7374 94.0434 52.9928 PRESSAVG: 2213000 12.8081 -17.3279 -6.09095 -17.3279 26.5619 11.2309 -6.09096 11.2309 -26.7645 GPRESSAVG: 2213000 12.5293 -17.632 -6.49853 -17.2056 26.5035 10.9028 -6.1554 11.5935 -26.5197 TIMING: 2213000 CPU: 5771.1, 0.00259702/step Wall: 5771.1, 0.00259702/step, 5.6175 hours remaining, 208.023438 MB of memory in use. ENERGY: 2213000 583.7511 1763.3973 1679.9845 115.8321 -212863.7920 18363.4674 0.0000 0.0000 34495.5349 -155861.8246 299.1632 -190357.3595 -155772.7155 298.7216 63.5037 97.1120 560962.3143 4.2019 4.1710 PRESSURE: 2214000 -99.0789 56.2813 -130.418 56.2823 -327.296 -30.7106 -130.418 -30.7128 15.4702 GPRESSURE: 2214000 11.0634 41.6488 -114.066 53.768 -361.655 -47.4754 -120.953 -53.9492 42.0344 PRESSAVG: 2214000 -16.4518 26.8386 28.9044 26.8386 -5.89523 12.9923 28.9044 12.9923 22.804 GPRESSAVG: 2214000 -16.3385 26.816 28.9151 26.523 -6.04391 13.2764 29.0597 12.9681 22.4848 TIMING: 2214000 CPU: 5773.68, 0.00257967/step Wall: 5773.68, 0.00257967/step, 5.57925 hours remaining, 208.496094 MB of memory in use. ENERGY: 2214000 589.4148 1712.1834 1741.4243 102.5286 -212322.0018 18059.9095 0.0000 0.0000 34302.9939 -155813.5473 297.4934 -190116.5412 -155715.2878 298.2340 -136.9682 -102.8525 561131.4262 0.1523 0.0341 PRESSURE: 2215000 44.772 56.5146 130.401 56.5153 -8.93537 -8.93982 130.401 -8.93951 27.7863 GPRESSURE: 2215000 103.006 75.4592 102.285 47.0021 34.2757 35.3894 106.087 -125.449 15.4265 PRESSAVG: 2215000 -11.9527 9.66384 -1.74018 9.66387 17.5198 40.7278 -1.7402 40.7278 6.28998 GPRESSAVG: 2215000 -12.1222 10.3867 -1.8488 9.61299 17.7108 40.5598 -1.55968 40.3877 6.1582 TIMING: 2215000 CPU: 5776.25, 0.00257549/step Wall: 5776.25, 0.00257549/step, 5.56949 hours remaining, 208.496094 MB of memory in use. ENERGY: 2215000 570.8616 1776.4323 1718.1731 108.0716 -213039.2121 18375.9355 0.0000 0.0000 34246.1853 -156243.5527 297.0007 -190489.7380 -156148.9516 297.7298 21.2076 50.9027 560250.8255 3.9524 3.9156 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2215000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2215000 WRITING COORDINATES TO RESTART FILE AT STEP 2215000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2215000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2216000 -45.856 45.9513 93.6536 45.9511 -109.32 24.4439 93.6538 24.4444 -69.9402 GPRESSURE: 2216000 -36.2775 40.9458 82.791 67.3961 -72.5206 7.62352 104.196 -48.3773 -15.0288 PRESSAVG: 2216000 4.19005 -9.19732 21.3776 -9.1973 -3.14276 2.49334 21.3776 2.49329 16.6488 GPRESSAVG: 2216000 4.21592 -9.44131 21.3285 -9.324 -3.36359 2.18681 21.0582 3.07008 16.9741 TIMING: 2216000 CPU: 5778.91, 0.00265972/step Wall: 5778.91, 0.00265972/step, 5.7509 hours remaining, 208.496094 MB of memory in use. ENERGY: 2216000 557.6961 1740.2945 1734.5366 106.1234 -212758.7476 18247.2381 0.0000 0.0000 34307.9976 -156064.8614 297.5367 -190372.8590 -155969.8773 297.2029 -75.0386 -41.2756 561494.4582 5.8987 5.9421 LDB: ============= START OF LOAD BALANCING ============== 5782.84 LDB: ============== END OF LOAD BALANCING =============== 5782.84 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5782.84 LDB: ============= START OF LOAD BALANCING ============== 5783.1 LDB: Largest compute 5840 load 0.024955 is 20.9% of average load 0.119615 LDB: Average compute 0.001346 is 1.1% of average load 0.119615 LDB: TIME 5783.1 LOAD: AVG 0.119615 MAX 0.161114 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.023 MB LDB: TIME 5783.1 LOAD: AVG 0.119615 MAX 0.161114 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.227 MB LDB: TIME 5783.1 LOAD: AVG 0.119615 MAX 0.161114 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.227 MB LDB: ============== END OF LOAD BALANCING =============== 5783.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5783.11 PRESSURE: 2217000 -21.9029 96.0419 273.99 96.0415 -292.228 102.67 273.988 102.67 24.8179 GPRESSURE: 2217000 7.23747 4.12976 313.577 76.2202 -275.689 71.1259 205.799 47.4365 81.2477 PRESSAVG: 2217000 -6.87566 27.8724 42.7393 27.8724 -3.92856 -3.19525 42.7393 -3.1953 17.1737 GPRESSAVG: 2217000 -6.82232 27.2609 42.8633 28.167 -3.85559 -3.07476 42.3253 -3.91081 17.1016 TIMING: 2217000 CPU: 5781.5, 0.00258515/step Wall: 5781.5, 0.00258515/step, 5.58896 hours remaining, 207.496094 MB of memory in use. ENERGY: 2217000 585.1105 1775.1957 1702.6931 88.8214 -212400.4715 18192.7788 0.0000 0.0000 34380.0850 -155675.7871 298.1619 -190055.8721 -155582.5843 297.3920 -96.4378 -62.4014 560762.3960 2.1232 2.1412 PRESSURE: 2218000 37.6818 -7.27299 42.151 -7.27339 -128.704 -143.86 42.1513 -143.86 113.852 GPRESSURE: 2218000 64.8668 -90.5097 49.8697 20.9666 -69.5374 -92.1896 53.8439 -171.942 117.603 PRESSAVG: 2218000 30.3227 17.7412 6.795 17.7412 -54.8324 -22.9662 6.79501 -22.9662 33.7791 GPRESSAVG: 2218000 30.3916 17.9985 6.45003 17.6634 -54.8807 -23.256 7.4364 -22.4878 33.7511 TIMING: 2218000 CPU: 5784.07, 0.00257206/step Wall: 5784.07, 0.00257206/step, 5.55995 hours remaining, 207.582031 MB of memory in use. ENERGY: 2218000 598.0806 1752.6295 1722.2631 92.0372 -212477.5362 18438.7847 0.0000 0.0000 34255.5694 -155618.1717 297.0821 -189873.7411 -155519.4617 298.4098 7.6100 37.6440 563316.9739 3.0898 3.0873 PRESSURE: 2219000 -127.748 -7.5031 60.9119 -7.50308 -1.59127 70.4549 60.9117 70.4555 111.098 GPRESSURE: 2219000 -77.2106 15.7631 -21.861 21.1603 69.8709 -15.8965 132.705 89.9803 88.174 PRESSAVG: 2219000 -5.08244 -1.09751 -14.7778 -1.09745 9.67769 20.2776 -14.7777 20.2776 -5.19768 GPRESSAVG: 2219000 -4.96975 -1.11263 -14.7375 -1.00368 10.1179 20.3962 -14.5957 20.2424 -5.67954 TIMING: 2219000 CPU: 5786.65, 0.00257664/step Wall: 5786.65, 0.00257664/step, 5.56912 hours remaining, 207.582031 MB of memory in use. ENERGY: 2219000 571.2648 1745.9052 1713.7904 91.0713 -212505.9238 18286.9338 0.0000 0.0000 34377.9902 -155718.9682 298.1438 -190096.9584 -155618.2089 297.8910 -6.0804 26.9448 561866.4642 -0.2008 -0.1771 PRESSURE: 2220000 -113.171 191.8 -124.796 191.8 -166.531 28.4726 -124.795 28.4722 -45.5149 GPRESSURE: 2220000 -35.6469 178.822 -183.961 160.524 -182.825 78.6996 -69.7085 42.6751 5.89866 PRESSAVG: 2220000 -26.9306 1.5333 -20.1739 1.53333 -0.765174 -5.0854 -20.1739 -5.08539 31.064 GPRESSAVG: 2220000 -27.1348 1.32168 -20.0675 1.72016 -1.1585 -4.94152 -20.6307 -5.26129 31.5894 TIMING: 2220000 CPU: 5789.22, 0.00257709/step Wall: 5789.22, 0.00257709/step, 5.56937 hours remaining, 207.582031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2220000 608.3350 1760.4585 1733.0132 95.8618 -212713.3476 18204.2055 0.0000 0.0000 34628.1943 -155683.2794 300.3137 -190311.4737 -155589.8068 297.8370 -108.4056 -70.8576 560478.5555 1.1227 1.0987 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2220000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2220000 WRITING COORDINATES TO RESTART FILE AT STEP 2220000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2220000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 5793.17 LDB: ============== END OF LOAD BALANCING =============== 5793.17 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5793.17 LDB: ============= START OF LOAD BALANCING ============== 5793.43 LDB: Largest compute 5840 load 0.025550 is 21.4% of average load 0.119626 LDB: Average compute 0.001347 is 1.1% of average load 0.119626 LDB: TIME 5793.43 LOAD: AVG 0.119626 MAX 0.161217 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.066 MB LDB: TIME 5793.43 LOAD: AVG 0.119626 MAX 0.161217 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.066 MB LDB: TIME 5793.43 LOAD: AVG 0.119626 MAX 0.161217 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.066 MB LDB: ============== END OF LOAD BALANCING =============== 5793.43 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5793.44 PRESSURE: 2221000 -175.576 59.0309 25.4066 59.0304 -242.331 40.3516 25.4071 40.35 -249.057 GPRESSURE: 2221000 -123.115 90.2022 -41.1081 15.6026 -244.372 44.4493 27.6808 -13.2343 -201.098 PRESSAVG: 2221000 28.7289 -0.00207027 3.91644 -0.00204561 -0.149258 5.5248 3.91641 5.52477 -35.9323 GPRESSAVG: 2221000 28.9444 0.0942462 3.79284 -0.341729 -0.100041 5.57293 3.71871 5.64065 -36.2204 TIMING: 2221000 CPU: 5791.83, 0.00260549/step Wall: 5791.83, 0.00260549/step, 5.63002 hours remaining, 207.757812 MB of memory in use. ENERGY: 2221000 603.8091 1817.4576 1713.5329 107.5498 -212468.3701 17991.5772 0.0000 0.0000 34445.1829 -155789.2607 298.7265 -190234.4436 -155700.0087 298.4846 -222.3215 -189.5286 562158.6096 -2.4509 -2.4587 PRESSURE: 2222000 -216.94 -79.3114 -76.7537 -79.3113 -14.4972 -104.186 -76.7537 -104.188 -190.317 GPRESSURE: 2222000 -155.124 -44.4127 -46.0851 -102.415 5.63201 -155.469 -107.134 -125.515 -171.447 PRESSAVG: 2222000 -31.6094 -33.8257 -10.5417 -33.8257 20.0968 -14.3501 -10.5417 -14.3501 29.3357 GPRESSAVG: 2222000 -31.7637 -34.0869 -10.1799 -33.3589 20.1145 -14.5098 -10.4063 -14.2253 29.4208 TIMING: 2222000 CPU: 5794.4, 0.0025753/step Wall: 5794.4, 0.0025753/step, 5.56408 hours remaining, 207.757812 MB of memory in use. ENERGY: 2222000 604.7574 1803.5982 1721.1168 108.2339 -212074.9593 18010.4481 0.0000 0.0000 34425.5838 -155401.2211 298.5565 -189826.8049 -155306.0932 298.5884 -140.5848 -106.9796 562290.8475 5.9410 5.9239 PRESSURE: 2223000 162.38 -9.50536 8.71237 -9.50518 92.205 -13.0196 8.71296 -13.0191 116.511 GPRESSURE: 2223000 176.413 -90.1287 -10.9623 77.0388 131.502 8.54928 64.5251 52.2338 155.071 PRESSAVG: 2223000 -27.7502 -37.9832 -12.4307 -37.9833 11.4024 25.7139 -12.4307 25.7139 18.8479 GPRESSAVG: 2223000 -27.4342 -37.9892 -12.3432 -38.0184 11.4396 25.7279 -12.645 25.2801 18.642 TIMING: 2223000 CPU: 5796.97, 0.00256886/step Wall: 5796.97, 0.00256886/step, 5.54946 hours remaining, 207.824219 MB of memory in use. ENERGY: 2223000 593.0447 1795.0945 1740.9466 92.8753 -212674.3297 18585.8270 0.0000 0.0000 34822.3442 -155044.1975 301.9974 -189866.5417 -154950.7687 299.7254 123.6985 154.3287 562178.9432 0.8334 0.8825 PRESSURE: 2224000 19.8078 -115.879 144.533 -115.879 -129.072 6.55377 144.532 6.55418 -46.8196 GPRESSURE: 2224000 19.299 -148.142 132.583 -59.1501 -141.718 40.4526 138.498 -12.1906 64.7552 PRESSAVG: 2224000 11.5079 -5.04274 -19.0172 -5.04273 5.6778 7.39148 -19.0172 7.39143 -10.1087 GPRESSAVG: 2224000 11.22 -4.97777 -19.0312 -5.16337 5.8143 7.5768 -18.6367 7.58037 -10.1021 TIMING: 2224000 CPU: 5799.54, 0.00257186/step Wall: 5799.54, 0.00257186/step, 5.55522 hours remaining, 207.824219 MB of memory in use. ENERGY: 2224000 604.8043 1837.2721 1702.7720 90.2802 -212309.8547 18187.4562 0.0000 0.0000 34527.3099 -155359.9600 299.4387 -189887.2699 -155268.1196 299.7147 -52.0281 -19.2213 560865.7789 2.3590 2.3107 LDB: ============= START OF LOAD BALANCING ============== 5803.47 LDB: ============== END OF LOAD BALANCING =============== 5803.47 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5803.47 LDB: ============= START OF LOAD BALANCING ============== 5803.73 LDB: Largest compute 5840 load 0.025078 is 21.0% of average load 0.119609 LDB: Average compute 0.001345 is 1.1% of average load 0.119609 LDB: TIME 5803.73 LOAD: AVG 0.119609 MAX 0.162439 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.617 MB LDB: TIME 5803.73 LOAD: AVG 0.119609 MAX 0.162439 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.621 MB LDB: TIME 5803.74 LOAD: AVG 0.119609 MAX 0.162439 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.621 MB LDB: ============== END OF LOAD BALANCING =============== 5803.74 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5803.74 PRESSURE: 2225000 -189.185 70.8063 65.8602 70.8072 -131.17 -42.0364 65.8619 -42.0363 -180.163 GPRESSURE: 2225000 -191.156 -10.4561 42.1964 149.453 -97.188 -62.0188 199.657 25.885 -119.79 PRESSAVG: 2225000 22.2816 9.15819 -2.28932 9.1582 -49.3474 4.927 -2.28933 4.92705 11.6032 GPRESSAVG: 2225000 22.3021 9.44787 -2.17679 8.8618 -49.7261 4.41005 -2.81368 4.89295 11.7415 TIMING: 2225000 CPU: 5802.13, 0.00258856/step Wall: 5802.13, 0.00258856/step, 5.59057 hours remaining, 207.640625 MB of memory in use. ENERGY: 2225000 618.4095 1795.2241 1712.6355 100.0122 -212247.6721 18069.9595 0.0000 0.0000 34522.8173 -155428.6139 299.3998 -189951.4312 -155336.1599 299.5613 -166.8393 -136.0446 562107.4859 -5.1542 -5.2275 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2225000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2225000 WRITING COORDINATES TO RESTART FILE AT STEP 2225000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2225000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2226000 -152.117 2.65011 70.7069 2.64835 -70.1987 -25.5291 70.707 -25.5279 -189.494 GPRESSURE: 2226000 -125.551 -65.5278 3.26348 -74.0042 -11.4955 42.1847 49.6773 -58.4029 -177.685 PRESSAVG: 2226000 -26.1154 11.2422 -8.79721 11.2422 14.4523 -1.11262 -8.79722 -1.11263 21.8045 GPRESSAVG: 2226000 -26.2535 11.0768 -9.25441 11.2693 14.6489 -0.480717 -8.22722 -1.0138 21.791 TIMING: 2226000 CPU: 5804.73, 0.00259349/step Wall: 5804.73, 0.00259349/step, 5.6005 hours remaining, 208.082031 MB of memory in use. ENERGY: 2226000 593.9202 1787.4835 1723.7801 101.7094 -212456.1775 18226.9003 0.0000 0.0000 34530.2933 -155492.0907 299.4646 -190022.3840 -155393.2403 299.0087 -137.2697 -104.9106 562430.5778 3.3804 3.3955 PRESSURE: 2227000 49.4161 99.9099 81.7422 99.909 -116.333 9.13465 81.7423 9.136 104.208 GPRESSURE: 2227000 56.3446 93.6118 56.4175 128.713 -33.5569 101.361 -1.95182 5.61456 111.968 PRESSAVG: 2227000 38.1225 -10.1536 23.8029 -10.1536 0.954216 -17.8701 23.8029 -17.8701 -34.7907 GPRESSAVG: 2227000 38.2138 -10.5007 23.5352 -10.0957 0.825122 -18.3323 23.792 -17.6401 -34.6199 TIMING: 2227000 CPU: 5807.29, 0.00256692/step Wall: 5807.29, 0.00256692/step, 5.54241 hours remaining, 208.285156 MB of memory in use. ENERGY: 2227000 597.5313 1772.9541 1734.8200 101.2460 -212553.0449 18268.5444 0.0000 0.0000 34484.3142 -155593.6350 299.0659 -190077.9491 -155502.9802 298.9964 12.4306 44.9187 559578.8405 1.4287 1.4730 PRESSURE: 2228000 72.8685 -74.4176 41.4213 -74.4173 -26.2513 3.96242 41.4206 3.96476 31.7162 GPRESSURE: 2228000 103.979 -72.7685 7.92091 -84.2522 11.5609 72.3535 21.8194 54.3228 62.9481 PRESSAVG: 2228000 30.6511 -10.1379 -12.5215 -10.1379 -13.8837 2.95297 -12.5215 2.95301 -9.91809 GPRESSAVG: 2228000 30.8344 -9.94642 -12.2415 -10.3979 -13.7054 3.02915 -12.4962 2.80413 -10.1571 TIMING: 2228000 CPU: 5809.87, 0.00257191/step Wall: 5809.87, 0.00257191/step, 5.55247 hours remaining, 208.285156 MB of memory in use. ENERGY: 2228000 559.1275 1767.1336 1735.9007 102.2963 -212461.7223 18391.7225 0.0000 0.0000 34422.9121 -155482.6296 298.5333 -189905.5417 -155385.8423 298.7834 26.1112 59.4960 562818.5967 2.2831 2.3240 LDB: ============= START OF LOAD BALANCING ============== 5813.79 LDB: ============== END OF LOAD BALANCING =============== 5813.79 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5813.79 LDB: ============= START OF LOAD BALANCING ============== 5814.05 LDB: Largest compute 5839 load 0.026185 is 21.9% of average load 0.119701 LDB: Average compute 0.001344 is 1.1% of average load 0.119701 LDB: TIME 5814.05 LOAD: AVG 0.119701 MAX 0.162282 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.559 MB LDB: TIME 5814.06 LOAD: AVG 0.119701 MAX 0.162282 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.637 MB LDB: TIME 5814.06 LOAD: AVG 0.119701 MAX 0.162282 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.637 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5814.06 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5814.06 PRESSURE: 2229000 -230.932 -60.4296 -29.1858 -60.4292 86.8065 -8.13797 -29.1862 -8.1395 -158.754 GPRESSURE: 2229000 -163.27 -69.4242 9.55445 -78.0911 54.4269 -44.9401 -91.4158 -66.4417 -102.871 PRESSAVG: 2229000 -2.27698 11.3615 3.26533 11.3614 -6.32634 -1.46424 3.26533 -1.46425 -5.56369 GPRESSAVG: 2229000 -2.299 11.2529 2.94627 11.5444 -6.4037 -1.22446 3.16399 -1.43541 -5.71725 TIMING: 2229000 CPU: 5812.45, 0.00258918/step Wall: 5812.45, 0.00258918/step, 5.58904 hours remaining, 206.929688 MB of memory in use. ENERGY: 2229000 610.0868 1810.5414 1760.1524 115.2157 -211976.9375 18142.0499 0.0000 0.0000 34525.9748 -155012.9165 299.4272 -189538.8913 -154921.9959 299.2179 -100.9598 -70.5712 563518.8892 -4.7223 -4.8067 PRESSURE: 2230000 -14.2033 -20.1712 90.9954 -20.171 -144.753 1.49158 90.9963 1.49073 -150.393 GPRESSURE: 2230000 -11.0592 1.17696 11.8169 -14.0309 -88.9406 -18.144 142.212 -22.6784 -86.5023 PRESSAVG: 2230000 28.8732 19.0211 -7.35155 19.0211 3.67675 -14.4785 -7.35155 -14.4785 -25.6619 GPRESSAVG: 2230000 28.4268 19.2632 -6.91668 18.9238 3.79382 -14.3243 -7.35063 -14.5306 -25.38 TIMING: 2230000 CPU: 5815.03, 0.00257534/step Wall: 5815.03, 0.00257534/step, 5.55845 hours remaining, 206.929688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2230000 634.3552 1829.2190 1720.1919 101.5722 -212258.6240 18399.1578 0.0000 0.0000 34611.1783 -154962.9496 300.1661 -189574.1279 -154874.1477 300.3808 -103.1163 -62.1673 562631.3389 2.2960 2.2802 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2230000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2230000 WRITING COORDINATES TO RESTART FILE AT STEP 2230000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2230000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2231000 95.1104 -212.264 24.6658 -212.263 75.1411 -1.21978 24.6662 -1.21927 120.993 GPRESSURE: 2231000 115.315 -243.734 121.389 -121.825 127.171 11.2586 -23.5383 35.5854 165.351 PRESSAVG: 2231000 -3.51277 -3.60126 21.1466 -3.6013 36.4752 13.7999 21.1466 13.7999 -16.7935 GPRESSAVG: 2231000 -3.80362 -3.38269 20.8633 -3.77988 36.4473 13.8601 20.853 13.7007 -16.5553 TIMING: 2231000 CPU: 5817.67, 0.00264096/step Wall: 5817.67, 0.00264096/step, 5.69934 hours remaining, 206.929688 MB of memory in use. ENERGY: 2231000 597.3102 1790.8282 1719.2025 97.9007 -212497.1871 18465.2309 0.0000 0.0000 34474.5190 -155352.1955 298.9809 -189826.7145 -155264.8094 299.9098 97.0814 135.9456 561676.4544 5.3896 5.3628 PRESSURE: 2232000 82.0987 134.949 66.9345 134.949 55.6644 76.6992 66.934 76.6988 -152.997 GPRESSURE: 2232000 70.2611 66.3189 29.2488 77.0656 91.1446 28.86 4.81452 114.311 -73.0052 PRESSAVG: 2232000 -1.62099 -26.0262 -3.74121 -26.0262 -6.4522 36.5675 -3.74125 36.5676 17.6062 GPRESSAVG: 2232000 -1.37542 -26.4809 -3.67034 -25.6613 -6.52363 36.2839 -3.82694 36.7247 17.328 TIMING: 2232000 CPU: 5820.25, 0.0025821/step Wall: 5820.25, 0.0025821/step, 5.5716 hours remaining, 206.929688 MB of memory in use. ENERGY: 2232000 605.7235 1838.3919 1708.4957 116.7849 -212526.7422 18339.7615 0.0000 0.0000 34527.4178 -155390.1670 299.4397 -189917.5847 -155294.6587 299.5984 -5.0779 29.4668 562227.9812 3.1777 3.1430 LDB: ============= START OF LOAD BALANCING ============== 5824.18 LDB: ============== END OF LOAD BALANCING =============== 5824.18 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5824.18 LDB: ============= START OF LOAD BALANCING ============== 5824.44 LDB: Largest compute 5840 load 0.025437 is 21.3% of average load 0.119642 LDB: Average compute 0.001344 is 1.1% of average load 0.119642 LDB: TIME 5824.44 LOAD: AVG 0.119642 MAX 0.162617 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.922 MB LDB: TIME 5824.44 LOAD: AVG 0.119642 MAX 0.162617 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.012 MB LDB: TIME 5824.44 LOAD: AVG 0.119642 MAX 0.162617 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.012 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5824.45 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5824.45 PRESSURE: 2233000 161.069 52.5767 2.02266 52.5779 153.468 -37.9179 2.02362 -37.9187 26.5174 GPRESSURE: 2233000 181.85 26.7972 25.2777 50.7802 180.446 -62.2749 56.5147 -6.02133 77.2099 PRESSAVG: 2233000 -4.12906 2.74032 30.0968 2.7403 -5.09741 -7.55325 30.0968 -7.55326 -1.52779 GPRESSAVG: 2233000 -3.9764 2.74368 30.2402 3.20501 -5.05515 -7.48922 30.1532 -7.95575 -1.33939 TIMING: 2233000 CPU: 5822.84, 0.00258687/step Wall: 5822.84, 0.00258687/step, 5.58118 hours remaining, 208.363281 MB of memory in use. ENERGY: 2233000 629.8631 1822.0019 1703.2716 103.7558 -212857.8046 18685.5564 0.0000 0.0000 34349.7182 -155563.6376 297.8986 -189913.3558 -155469.4238 299.0854 113.6847 146.5022 561759.7089 -3.5848 -3.4570 PRESSURE: 2234000 -157.257 -99.0117 50.5268 -99.0114 199.574 -14.1641 50.526 -14.1642 -65.9149 GPRESSURE: 2234000 -95.5213 -91.7785 53.4841 -70.0353 202.973 14.484 -16.801 -13.0106 -32.9375 PRESSAVG: 2234000 -5.35695 -4.31464 15.154 -4.31464 28.8348 -13.6492 15.154 -13.6492 -24.4598 GPRESSAVG: 2234000 -5.27166 -3.94348 15.305 -4.65078 28.8789 -13.6024 15.2019 -13.6984 -24.4765 TIMING: 2234000 CPU: 5825.41, 0.0025735/step Wall: 5825.41, 0.0025735/step, 5.5516 hours remaining, 208.363281 MB of memory in use. ENERGY: 2234000 596.5661 1786.1276 1712.5998 89.3353 -212724.3028 18348.0632 0.0000 0.0000 34455.5744 -155736.0364 298.8166 -190191.6109 -155644.3642 298.5550 -7.8657 24.8380 562212.9919 -0.3273 -0.2898 PRESSURE: 2235000 -199.983 -79.2431 50.5068 -79.2441 -61.0934 141.172 50.5081 141.171 -190.927 GPRESSURE: 2235000 -88.2354 -48.0766 59.3469 -102.552 -90.0064 117.554 -18.0366 105.548 -179.633 PRESSAVG: 2235000 8.27475 24.5392 34.8007 24.5392 15.8027 -8.44869 34.8007 -8.44869 -20.1409 GPRESSAVG: 2235000 8.61729 24.2571 34.4588 24.5987 15.6677 -8.82199 34.8543 -8.11054 -20.3265 TIMING: 2235000 CPU: 5827.99, 0.00257804/step Wall: 5827.99, 0.00257804/step, 5.56068 hours remaining, 208.363281 MB of memory in use. ENERGY: 2235000 624.8001 1765.3048 1710.9624 92.2263 -212407.7647 18170.1441 0.0000 0.0000 34526.2573 -155518.0696 299.4296 -190044.3270 -155418.2166 298.6529 -150.6676 -119.2918 561624.7063 1.3122 1.3195 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2235000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2235000 WRITING COORDINATES TO RESTART FILE AT STEP 2235000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2235000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2236000 -25.7732 72.4273 -103.596 72.4257 -381.699 -139.905 -103.596 -139.905 -35.743 GPRESSURE: 2236000 -7.22275 22.467 -152.635 128.959 -361.892 -110.65 13.9728 -161.804 20.6028 PRESSAVG: 2236000 1.8767 11.7556 -16.1626 11.7556 -40.4342 17.5835 -16.1626 17.5835 15.7542 GPRESSAVG: 2236000 1.81333 11.5742 -16.2211 11.9282 -40.4502 18.1774 -16.1217 17.553 15.9005 TIMING: 2236000 CPU: 5830.59, 0.00259899/step Wall: 5830.59, 0.00259899/step, 5.60516 hours remaining, 208.363281 MB of memory in use. ENERGY: 2236000 600.9100 1811.9928 1712.8651 108.2297 -212134.7843 18046.3952 0.0000 0.0000 34319.7878 -155534.6036 297.6390 -189854.3914 -155443.2587 298.7206 -147.7382 -116.1706 561221.9225 -7.6011 -7.5788 LDB: ============= START OF LOAD BALANCING ============== 5834.52 LDB: ============== END OF LOAD BALANCING =============== 5834.52 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5834.52 LDB: ============= START OF LOAD BALANCING ============== 5834.78 LDB: Largest compute 5840 load 0.024819 is 20.7% of average load 0.119633 LDB: Average compute 0.001348 is 1.1% of average load 0.119633 LDB: TIME 5834.78 LOAD: AVG 0.119633 MAX 0.16106 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.773 MB LDB: TIME 5834.78 LOAD: AVG 0.119633 MAX 0.16106 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.883 MB LDB: TIME 5834.78 LOAD: AVG 0.119633 MAX 0.16106 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.883 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5834.78 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5834.79 PRESSURE: 2237000 -134.924 -57.3701 -89.9255 -57.3704 -125.874 70.7973 -89.9262 70.7985 -184.553 GPRESSURE: 2237000 -116.853 -43.8883 -14.402 -126.961 -100.934 6.13446 -127.958 162.812 -141.18 PRESSAVG: 2237000 -11.8944 -13.103 -32.4761 -13.103 -19.1592 -17.492 -32.4761 -17.4919 24.8761 GPRESSAVG: 2237000 -11.7644 -12.8058 -32.7206 -13.4438 -19.3973 -17.481 -32.4769 -17.6473 25.1519 TIMING: 2237000 CPU: 5833.18, 0.00259024/step Wall: 5833.18, 0.00259024/step, 5.58557 hours remaining, 207.667969 MB of memory in use. ENERGY: 2237000 593.3228 1784.3022 1716.8317 106.4158 -212053.1759 17946.7457 0.0000 0.0000 34536.4448 -155369.1128 299.5180 -189905.5576 -155275.9726 298.9256 -148.4503 -119.6559 563203.0663 -2.0592 -2.0032 PRESSURE: 2238000 141.715 -58.3313 9.08578 -58.3307 -207.338 -72.1571 9.08556 -72.1588 -127.26 GPRESSURE: 2238000 180.252 8.54389 29.2719 -71.6622 -196.056 -113.996 8.3215 -50.1586 -74.6131 PRESSAVG: 2238000 29.5996 2.26344 -35.4806 2.26344 -1.30271 4.8666 -35.4806 4.86652 -24.9078 GPRESSAVG: 2238000 29.5442 2.36673 -35.2791 1.97536 -1.22325 4.54549 -35.4063 4.84543 -24.9222 TIMING: 2238000 CPU: 5835.75, 0.00257279/step Wall: 5835.75, 0.00257279/step, 5.54723 hours remaining, 207.886719 MB of memory in use. ENERGY: 2238000 597.3601 1749.8433 1713.2353 116.9490 -212129.0824 18255.0768 0.0000 0.0000 34277.6765 -155418.9415 297.2738 -189696.6180 -155329.0575 298.7374 -64.2944 -30.1391 562855.5598 1.1297 1.1329 PRESSURE: 2239000 38.3588 141.79 125.274 141.79 -62.1608 30.8756 125.275 30.8774 -233.579 GPRESSURE: 2239000 71.3236 187.211 102.597 111.854 -30.0553 11.7774 145.932 30.1182 -191.847 PRESSAVG: 2239000 5.59304 9.69368 2.44224 9.69363 -16.818 -5.00879 2.44226 -5.00882 32.0815 GPRESSAVG: 2239000 5.69696 9.58194 2.05179 9.58175 -17.0028 -4.59247 2.18669 -5.21533 31.9192 TIMING: 2239000 CPU: 5838.33, 0.00257422/step Wall: 5838.33, 0.00257422/step, 5.54958 hours remaining, 207.886719 MB of memory in use. ENERGY: 2239000 603.5089 1742.2929 1710.1266 89.7381 -212568.6584 18346.9999 0.0000 0.0000 34540.7066 -155535.2854 299.5549 -190075.9920 -155439.8537 298.0610 -85.7939 -50.1928 562293.2315 6.9522 6.8711 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2240000 WRITING COORDINATES TO RESTART FILE AT STEP 2240000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2240000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2240000 -327.488 24.0565 115.418 24.057 -142.131 15.6688 115.418 15.6695 -193.35 GPRESSURE: 2240000 -287.844 18.6074 87.1185 -22.4826 -81.8129 49.2174 69.9544 12.2083 -198.989 PRESSAVG: 2240000 -12.6121 14.677 0.945734 14.677 20.2983 24.73 0.94573 24.73 -12.015 GPRESSAVG: 2240000 -12.7541 14.5151 0.855824 15.1737 20.2264 24.5617 1.51743 25.1499 -11.8629 TIMING: 2240000 CPU: 5840.92, 0.0025965/step Wall: 5840.92, 0.0025965/step, 5.5969 hours remaining, 207.886719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2240000 612.9071 1756.4968 1745.3579 100.2680 -211794.0445 17730.2141 0.0000 0.0000 34485.3734 -155363.4271 299.0750 -189848.8005 -155266.8719 299.4797 -220.9897 -189.5486 562460.8013 -1.4429 -1.4635 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2240000 LDB: ============= START OF LOAD BALANCING ============== 5844.85 LDB: ============== END OF LOAD BALANCING =============== 5844.85 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5844.85 LDB: ============= START OF LOAD BALANCING ============== 5845.11 LDB: Largest compute 5840 load 0.025630 is 21.4% of average load 0.119685 LDB: Average compute 0.001345 is 1.1% of average load 0.119685 LDB: TIME 5845.11 LOAD: AVG 0.119685 MAX 0.159519 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.742 MB LDB: TIME 5845.12 LOAD: AVG 0.119685 MAX 0.159519 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.797 MB LDB: TIME 5845.12 LOAD: AVG 0.119685 MAX 0.159519 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.797 MB LDB: ============== END OF LOAD BALANCING =============== 5845.12 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5845.12 PRESSURE: 2241000 77.5791 -43.8933 26.9359 -43.8932 -43.1289 38.8338 26.9357 38.8335 -35.9189 GPRESSURE: 2241000 99.3942 -175.642 -70.9281 5.29032 -17.2015 41.3675 38.2897 122.703 3.71929 PRESSAVG: 2241000 6.33759 6.01641 60.537 6.01646 9.63684 -44.941 60.537 -44.9409 4.01963 GPRESSAVG: 2241000 6.28429 5.85354 60.6207 5.94439 9.78549 -44.4875 59.8267 -45.5175 3.74553 TIMING: 2241000 CPU: 5843.51, 0.00258922/step Wall: 5843.51, 0.00258922/step, 5.58049 hours remaining, 206.605469 MB of memory in use. ENERGY: 2241000 570.0654 1737.8576 1724.1381 98.6047 -212444.0522 18223.5030 0.0000 0.0000 34598.5607 -155491.3227 300.0567 -190089.8834 -155391.8394 299.0510 -0.4895 28.6373 560976.4449 6.6647 6.6051 PRESSURE: 2242000 -14.99 98.8647 -95.6326 98.8643 -97.7819 58.6154 -95.6334 58.6159 139.638 GPRESSURE: 2242000 -22.7512 88.4414 -18.3509 14.5615 -71.9688 -45.7353 -56.9355 -38.1513 231.67 PRESSAVG: 2242000 -12.0306 -19.2334 -37.3632 -19.2334 16.1075 11.7289 -37.3632 11.7289 5.20586 GPRESSAVG: 2242000 -11.986 -18.3091 -37.1029 -19.6854 16.0447 11.3719 -37.1316 11.6494 5.32965 TIMING: 2242000 CPU: 5846.09, 0.00257234/step Wall: 5846.09, 0.00257234/step, 5.5434 hours remaining, 206.808594 MB of memory in use. ENERGY: 2242000 633.0454 1802.2065 1693.2468 111.0093 -212896.0686 18479.9579 0.0000 0.0000 34557.8323 -155618.7705 299.7034 -190176.6028 -155530.4903 298.4895 8.9554 45.6498 561519.9999 3.0943 3.1295 PRESSURE: 2243000 147.994 -143.601 -46.8347 -143.6 197.105 38.4862 -46.8351 38.4853 -256.758 GPRESSURE: 2243000 174.586 -158.894 -32.1399 -49.9396 220.307 97.8097 -51.7269 -10.4553 -210.238 PRESSAVG: 2243000 -8.31013 16.4524 -23.3903 16.4524 7.45688 -12.9688 -23.3903 -12.9688 -0.349426 GPRESSAVG: 2243000 -8.37855 16.0396 -23.5119 16.9398 7.43521 -12.7576 -23.3629 -13.005 -0.186134 TIMING: 2243000 CPU: 5848.66, 0.00257651/step Wall: 5848.66, 0.00257651/step, 5.55167 hours remaining, 206.808594 MB of memory in use. ENERGY: 2243000 593.6288 1792.3896 1739.5745 90.6295 -212497.6349 18340.9021 0.0000 0.0000 34463.3688 -155477.1416 298.8842 -189940.5104 -155385.5459 298.9611 29.4470 61.5519 561490.1026 -0.4009 -0.3765 PRESSURE: 2244000 113.699 43.1253 43.4942 43.126 -21.0363 228.826 43.4931 228.825 -177.185 GPRESSURE: 2244000 195.333 64.1045 47.8994 56.3755 -14.5831 124.531 -12.6169 249.029 -163.407 PRESSAVG: 2244000 -11.0696 -4.51828 -9.92647 -4.51829 25.5725 16.813 -9.92648 16.8131 -11.1884 GPRESSAVG: 2244000 -11.0114 -5.01725 -9.85887 -4.27431 25.6177 16.6599 -9.99183 16.9598 -11.4397 TIMING: 2244000 CPU: 5851.23, 0.00257257/step Wall: 5851.23, 0.00257257/step, 5.54245 hours remaining, 206.808594 MB of memory in use. ENERGY: 2244000 615.1445 1869.4468 1737.7622 95.2373 -212693.9364 18206.8684 0.0000 0.0000 34139.7587 -156029.7185 296.0777 -190169.4772 -155942.0981 297.7966 -28.1740 5.7808 559086.7125 1.1048 1.0555 LDB: ============= START OF LOAD BALANCING ============== 5855.16 LDB: ============== END OF LOAD BALANCING =============== 5855.16 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5855.16 LDB: ============= START OF LOAD BALANCING ============== 5855.42 LDB: Largest compute 5840 load 0.026035 is 21.7% of average load 0.119727 LDB: Average compute 0.001344 is 1.1% of average load 0.119727 LDB: TIME 5855.42 LOAD: AVG 0.119727 MAX 0.160771 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.699 MB LDB: TIME 5855.42 LOAD: AVG 0.119727 MAX 0.160771 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.719 MB LDB: TIME 5855.42 LOAD: AVG 0.119727 MAX 0.160771 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.719 MB LDB: ============== END OF LOAD BALANCING =============== 5855.42 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5855.43 PRESSURE: 2245000 55.688 136.395 -28.854 136.396 -127.633 -79.3575 -28.854 -79.3583 -233.514 GPRESSURE: 2245000 54.8767 67.7447 -51.2384 232.908 -63.945 -181.381 22.3626 -5.619 -208.041 PRESSAVG: 2245000 10.0042 5.24705 15.6739 5.24703 15.508 -5.29502 15.6739 -5.29506 -33.1507 GPRESSAVG: 2245000 10.0554 5.56429 15.5891 5.17596 15.5284 -5.01857 15.5547 -5.28283 -33.3039 TIMING: 2245000 CPU: 5853.82, 0.00258862/step Wall: 5853.82, 0.00258862/step, 5.57632 hours remaining, 208.210938 MB of memory in use. ENERGY: 2245000 604.1465 1712.0123 1750.8026 107.9808 -212201.6173 17905.3538 0.0000 0.0000 34293.9720 -155827.3493 297.4151 -190121.3213 -155736.0147 297.7761 -101.8197 -72.3699 560269.7524 -2.5462 -2.5734 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2245000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2245000 WRITING COORDINATES TO RESTART FILE AT STEP 2245000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2245000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2246000 -252.789 11.5475 -15.6954 11.5479 15.8558 94.7675 -15.6951 94.7693 12.2624 GPRESSURE: 2246000 -229.011 64.9797 -125.124 -4.83055 34.8265 74.598 12.587 106.713 77.6941 PRESSAVG: 2246000 4.70911 -5.99335 -0.371457 -5.99333 -25.3204 -33.6392 -0.371478 -33.6392 23.5438 GPRESSAVG: 2246000 4.9692 -6.51182 -0.404566 -5.97435 -25.5987 -34.0564 -0.170739 -33.5386 23.4659 TIMING: 2246000 CPU: 5856.53, 0.00270526/step Wall: 5856.53, 0.00270526/step, 5.82682 hours remaining, 208.484375 MB of memory in use. ENERGY: 2246000 584.8761 1727.9574 1737.7775 100.1692 -212358.6848 17973.6255 0.0000 0.0000 34497.8607 -155736.4185 299.1833 -190234.2792 -155644.2857 298.3162 -74.8904 -38.8301 559795.9228 0.9775 0.9455 PRESSURE: 2247000 -113.497 144.612 -39.2029 144.613 -156.336 -69.9449 -39.2025 -69.9452 70.3917 GPRESSURE: 2247000 -54.6812 165.697 -11.8744 77.0604 -118.411 -32.8676 -106.274 -68.5268 66.2475 PRESSAVG: 2247000 14.6205 -2.09019 1.5561 -2.09021 8.42004 -27.5095 1.55608 -27.5096 -1.57003 GPRESSAVG: 2247000 14.5876 -1.98157 1.86511 -2.25558 8.49683 -27.4677 1.3127 -27.4081 -1.6447 TIMING: 2247000 CPU: 5859.1, 0.00257196/step Wall: 5859.1, 0.00257196/step, 5.53899 hours remaining, 208.484375 MB of memory in use. ENERGY: 2247000 586.0732 1772.0651 1708.6155 85.5772 -212503.8336 18267.8683 0.0000 0.0000 34649.6566 -155433.9777 300.4998 -190083.6343 -155336.5040 298.5092 -66.4805 -35.6151 561620.2017 7.1568 7.1466 PRESSURE: 2248000 96.8745 -209.14 -111.259 -209.139 99.6626 -20.2247 -111.259 -20.2258 -6.73049 GPRESSURE: 2248000 139.081 -103.923 -122.064 -212.808 97.5382 -7.01322 -80.7526 -79.7913 49.2485 PRESSAVG: 2248000 33.236 -12.6677 16.5639 -12.6678 -31.1857 -30.462 16.5639 -30.4619 1.83315 GPRESSAVG: 2248000 33.531 -12.5014 15.8656 -13.1322 -31.3273 -30.7058 16.821 -30.0284 1.58751 TIMING: 2248000 CPU: 5861.68, 0.0025774/step Wall: 5861.68, 0.0025774/step, 5.55001 hours remaining, 208.484375 MB of memory in use. ENERGY: 2248000 592.3364 1741.3750 1724.4161 103.1173 -212566.1472 18309.2032 0.0000 0.0000 34441.9934 -155653.7057 298.6988 -190095.6991 -155564.8288 299.6991 63.2689 95.2893 560311.0081 1.2945 1.2637 LDB: ============= START OF LOAD BALANCING ============== 5865.61 LDB: ============== END OF LOAD BALANCING =============== 5865.61 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5865.61 LDB: ============= START OF LOAD BALANCING ============== 5865.87 LDB: Largest compute 5840 load 0.027363 is 22.9% of average load 0.119658 LDB: Average compute 0.001345 is 1.1% of average load 0.119658 LDB: TIME 5865.87 LOAD: AVG 0.119658 MAX 0.162832 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.727 MB LDB: TIME 5865.87 LOAD: AVG 0.119658 MAX 0.162832 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.73 MB LDB: TIME 5865.87 LOAD: AVG 0.119658 MAX 0.162832 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.73 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5865.87 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5865.88 PRESSURE: 2249000 -205.981 -43.503 160.656 -43.5035 -211.83 -130.57 160.657 -130.57 -16.2328 GPRESSURE: 2249000 -144.256 -83.7965 123.138 -63.1583 -183.445 -108.953 113.898 -163.361 -1.17473 PRESSAVG: 2249000 -4.90488 -6.46782 -24.4177 -6.46788 4.74534 10.3895 -24.4177 10.3895 -8.3057 GPRESSAVG: 2249000 -5.05983 -6.43692 -23.6829 -6.26745 4.79897 10.8981 -24.7273 10.2327 -8.30028 TIMING: 2249000 CPU: 5864.27, 0.00259097/step Wall: 5864.27, 0.00259097/step, 5.5785 hours remaining, 207.355469 MB of memory in use. ENERGY: 2249000 589.4364 1745.8072 1722.1320 115.3142 -212420.8447 18115.0442 0.0000 0.0000 34362.2555 -155770.8553 298.0073 -190133.1108 -155682.2074 298.0489 -144.6813 -109.6251 560361.2989 -2.8217 -2.8537 PRESSURE: 2250000 -118.442 39.6278 -60.3841 39.6274 -91.1118 -45.0532 -60.384 -45.0551 -302.663 GPRESSURE: 2250000 -4.97595 -40.1787 -97.4932 29.7921 -80.7852 -33.3046 -118.783 -50.4686 -323.763 PRESSAVG: 2250000 33.0881 16.0469 -22.6106 16.0469 -33.622 20.9918 -22.6106 20.9918 6.02988 GPRESSAVG: 2250000 33.0508 16.0312 -23.2078 15.7597 -33.79 20.8442 -22.2595 21.2767 5.95434 TIMING: 2250000 CPU: 5866.85, 0.00257872/step Wall: 5866.85, 0.00257872/step, 5.55141 hours remaining, 207.355469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2250000 621.6790 1728.3225 1715.3853 93.4618 -212163.9970 17929.5638 0.0000 0.0000 34127.8682 -155947.7163 295.9746 -190075.5846 -155854.0901 297.5465 -170.7389 -136.5080 560867.4457 1.8320 1.7384 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2250000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2250000 WRITING COORDINATES TO RESTART FILE AT STEP 2250000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2250000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2251000 75.3806 -79.6553 -26.078 -79.6561 0.771006 -50.5505 -26.0791 -50.5503 -97.1739 GPRESSURE: 2251000 78.9178 -16.0345 -20.2428 -103.273 89.5753 -25.3614 -65.7761 -35.5377 -94.4117 PRESSAVG: 2251000 20.1323 2.84205 -2.88312 2.842 -3.7462 -22.285 -2.88313 -22.285 -6.33423 GPRESSAVG: 2251000 20.0759 2.61134 -2.99025 2.84133 -3.76573 -21.9662 -3.29324 -22.7627 -6.26945 TIMING: 2251000 CPU: 5869.45, 0.00260295/step Wall: 5869.45, 0.00260295/step, 5.60285 hours remaining, 207.734375 MB of memory in use. ENERGY: 2251000 608.9997 1803.2087 1717.2633 106.0689 -212465.8637 18358.4196 0.0000 0.0000 34489.3095 -155382.5940 299.1092 -189871.9035 -155288.0522 297.9188 -7.0074 24.6938 561985.5269 3.3506 3.3469 PRESSURE: 2252000 9.10928 153.043 9.37947 153.043 -1.93247 -126.727 9.37953 -126.727 88.1894 GPRESSURE: 2252000 113.097 183.717 108.075 59.5649 17.9396 -101.967 -62.9231 -159.755 70.9576 PRESSAVG: 2252000 -30.6174 2.47484 -9.8934 2.47488 2.75486 -15.2534 -9.8934 -15.2534 10.9519 GPRESSAVG: 2252000 -30.7073 2.5971 -9.83755 2.48855 2.99767 -14.9027 -9.8421 -15.2652 10.6937 TIMING: 2252000 CPU: 5872.02, 0.00257311/step Wall: 5872.02, 0.00257311/step, 5.5379 hours remaining, 207.734375 MB of memory in use. ENERGY: 2252000 613.6095 1757.6130 1718.5740 100.3893 -213301.4734 18765.9353 0.0000 0.0000 34564.1706 -155781.1817 299.7584 -190345.3523 -155683.6849 298.8452 31.7888 67.3314 561673.7103 -5.6369 -5.6720 LDB: ============= START OF LOAD BALANCING ============== 5875.95 LDB: ============== END OF LOAD BALANCING =============== 5875.95 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5875.95 LDB: ============= START OF LOAD BALANCING ============== 5876.21 LDB: Largest compute 5840 load 0.028741 is 24.0% of average load 0.119627 LDB: Average compute 0.001341 is 1.1% of average load 0.119627 LDB: TIME 5876.22 LOAD: AVG 0.119627 MAX 0.160019 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.242 MB LDB: TIME 5876.22 LOAD: AVG 0.119627 MAX 0.160019 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.312 MB LDB: TIME 5876.22 LOAD: AVG 0.119627 MAX 0.160019 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.312 MB LDB: ============== END OF LOAD BALANCING =============== 5876.22 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5876.22 PRESSURE: 2253000 20.7527 18.1542 -35.3031 18.1543 238.578 -120.239 -35.3036 -120.24 201.842 GPRESSURE: 2253000 126.725 36.9499 -76.8568 26.3376 212.322 -82.397 0.529025 -93.1273 215.963 PRESSAVG: 2253000 -6.72436 -7.41963 -7.52688 -7.41962 17.8982 -5.72284 -7.52689 -5.72283 -11.1875 GPRESSAVG: 2253000 -6.36229 -7.47486 -7.26611 -7.38004 18.0426 -6.09894 -7.53245 -5.85237 -11.4648 TIMING: 2253000 CPU: 5874.62, 0.00259426/step Wall: 5874.62, 0.00259426/step, 5.5827 hours remaining, 207.335938 MB of memory in use. ENERGY: 2253000 586.9949 1755.7841 1711.6059 108.0411 -213232.1101 18721.4619 0.0000 0.0000 34752.6006 -155595.6215 301.3926 -190348.2221 -155507.8995 298.3553 153.7242 185.0033 560270.1807 -0.0046 0.0718 PRESSURE: 2254000 -116.775 57.9348 -41.9089 57.934 -110.807 24.2435 -41.9084 24.2433 -70.7403 GPRESSURE: 2254000 -103.201 45.8556 -94.5462 44.2833 -84.9156 27.9163 9.56838 102.059 -18.2935 PRESSAVG: 2254000 37.4702 30.8049 -16.5619 30.8049 -23.9053 11.2822 -16.5619 11.2822 8.9284 GPRESSAVG: 2254000 37.4642 30.3895 -16.6722 31.3829 -23.9338 11.1341 -15.771 11.4209 9.24853 TIMING: 2254000 CPU: 5877.19, 0.00257373/step Wall: 5877.19, 0.00257373/step, 5.53781 hours remaining, 207.710938 MB of memory in use. ENERGY: 2254000 610.7132 1796.8327 1716.3621 94.3560 -212120.6568 18013.4990 0.0000 0.0000 34768.9224 -155119.9714 301.5341 -189888.8938 -155024.8499 299.5388 -99.4409 -68.8033 561495.2580 7.4978 7.5930 PRESSURE: 2255000 -220.458 -57.6235 158.649 -57.6222 -156.784 163.008 158.648 163.01 12.3817 GPRESSURE: 2255000 -170.082 19.2433 121.629 -49.9311 -74.091 104.485 155.764 158.831 -23.4445 PRESSAVG: 2255000 -41.3327 -14.9688 -7.08221 -14.9689 9.76957 29.3946 -7.08224 29.3946 27.7787 GPRESSAVG: 2255000 -41.192 -14.8622 -7.24067 -15.3061 9.49314 29.6739 -7.31682 29.2755 28.0809 TIMING: 2255000 CPU: 5879.77, 0.00257823/step Wall: 5879.77, 0.00257823/step, 5.54678 hours remaining, 207.710938 MB of memory in use. ENERGY: 2255000 570.4667 1754.5773 1722.7454 106.1502 -212407.1294 18272.9652 0.0000 0.0000 34581.1966 -155399.0281 299.9061 -189980.2247 -155305.6366 299.7496 -121.6203 -89.2059 563520.5193 -1.2615 -1.2060 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2255000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2255000 WRITING COORDINATES TO RESTART FILE AT STEP 2255000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2255000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2256000 111.636 88.3871 -88.4467 88.3868 -295.421 -37.7099 -88.4472 -37.7092 -4.10972 GPRESSURE: 2256000 174.143 117.94 -11.3166 122.844 -257.912 -52.776 -80.1408 3.0123 -29.0992 PRESSAVG: 2256000 -7.94426 -33.0368 9.27849 -33.0368 -0.413678 -7.94183 9.27851 -7.94181 -0.416387 GPRESSAVG: 2256000 -8.01331 -33.235 9.64747 -33.0681 -0.321307 -8.17579 8.94572 -7.79144 -0.227767 TIMING: 2256000 CPU: 5882.52, 0.00275307/step Wall: 5882.52, 0.00275307/step, 5.92215 hours remaining, 207.710938 MB of memory in use. ENERGY: 2256000 613.6560 1772.3732 1749.0202 92.9230 -212627.3924 18310.1192 0.0000 0.0000 34622.4085 -155466.8923 300.2635 -190089.3008 -155367.7546 298.6261 -62.6313 -37.6227 561749.7636 -2.9248 -2.8541 LDB: ============= START OF LOAD BALANCING ============== 5886.45 LDB: ============== END OF LOAD BALANCING =============== 5886.45 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5886.45 LDB: ============= START OF LOAD BALANCING ============== 5886.71 LDB: Largest compute 5840 load 0.028337 is 23.7% of average load 0.119599 LDB: Average compute 0.001346 is 1.1% of average load 0.119599 LDB: TIME 5886.72 LOAD: AVG 0.119599 MAX 0.161444 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.469 MB LDB: TIME 5886.72 LOAD: AVG 0.119599 MAX 0.161444 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.469 MB LDB: TIME 5886.72 LOAD: AVG 0.119599 MAX 0.161444 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.469 MB LDB: ============== END OF LOAD BALANCING =============== 5886.72 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5886.72 PRESSURE: 2257000 -260.585 -55.1699 5.56971 -55.1695 -120.702 -25.9097 5.56999 -25.9115 -225.83 GPRESSURE: 2257000 -204.635 -19.2714 -70.6366 -59.6537 -104.981 141.55 57.716 -87.089 -183.805 PRESSAVG: 2257000 -12.7699 0.921561 -6.88445 0.921559 -5.37717 -19.5034 -6.88447 -19.5035 29.8627 GPRESSAVG: 2257000 -12.8277 1.37034 -7.04622 0.53985 -5.09822 -18.911 -6.63387 -19.9194 29.7816 TIMING: 2257000 CPU: 5885.11, 0.00258973/step Wall: 5885.11, 0.00258973/step, 5.57007 hours remaining, 208.242188 MB of memory in use. ENERGY: 2257000 636.5223 1743.1776 1729.3325 90.9830 -211417.8359 17817.2946 0.0000 0.0000 34702.1397 -154698.3862 300.9550 -189400.5259 -154592.2607 300.1174 -202.3723 -164.4738 563667.3471 3.9052 3.9519 PRESSURE: 2258000 -61.536 8.03489 67.3925 8.03543 -76.7726 30.0242 67.392 30.023 -43.1741 GPRESSURE: 2258000 -50.2944 -42.9329 74.2877 66.3244 -95.166 92.5905 130.72 22.8463 59.0686 PRESSAVG: 2258000 14.7475 14.496 -4.37209 14.496 -6.24284 11.636 -4.37209 11.636 -27.7548 GPRESSAVG: 2258000 15.0173 14.1215 -4.37782 15.0097 -6.39011 11.0094 -4.07946 11.973 -27.818 TIMING: 2258000 CPU: 5887.69, 0.00257509/step Wall: 5887.69, 0.00257509/step, 5.53787 hours remaining, 208.445312 MB of memory in use. ENERGY: 2258000 582.1912 1749.0584 1720.5055 104.9382 -212323.9357 18227.1973 0.0000 0.0000 34573.2253 -155366.8198 299.8369 -189940.0451 -155280.5914 299.6249 -60.4942 -28.7973 561958.3534 -6.4167 -6.3969 PRESSURE: 2259000 -246.939 -165.586 -58.3278 -165.585 -216.701 -3.97171 -58.3274 -3.97058 -83.8857 GPRESSURE: 2259000 -227.678 -169.509 -0.276919 -215.567 -199.414 32.4138 -125.254 -15.91 -17.7635 PRESSAVG: 2259000 29.7103 -3.67786 13.48 -3.67786 12.6202 0.938084 13.48 0.938073 -39.9215 GPRESSAVG: 2259000 29.6776 -3.34976 13.4643 -3.93811 12.7434 0.962651 13.0623 0.853393 -39.8822 TIMING: 2259000 CPU: 5890.26, 0.00257716/step Wall: 5890.26, 0.00257716/step, 5.54162 hours remaining, 208.460938 MB of memory in use. ENERGY: 2259000 589.1290 1764.3805 1734.8337 91.6042 -211875.8202 17913.8497 0.0000 0.0000 34346.3002 -155435.7228 297.8689 -189782.0230 -155341.9855 299.1166 -182.5084 -148.2854 562309.5717 0.8030 0.8463 PRESSURE: 2260000 -104.388 -142.242 -90.9432 -142.242 36.0304 -106.79 -90.9438 -106.791 -59.2436 GPRESSURE: 2260000 -95.7657 -190.864 -75.3435 -199.276 94.4639 -125.459 -113.813 -53.5556 -26.6826 PRESSAVG: 2260000 -11.1616 0.638784 -56.9532 0.638785 26.4675 -13.9825 -56.9532 -13.9825 3.23111 GPRESSAVG: 2260000 -11.1504 0.223357 -57.0003 0.844138 26.3157 -13.9604 -57.0431 -13.6254 3.34809 TIMING: 2260000 CPU: 5892.85, 0.00258251/step Wall: 5892.85, 0.00258251/step, 5.5524 hours remaining, 208.460938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2260000 608.1992 1837.0630 1720.2717 108.0645 -212273.7955 18082.6066 0.0000 0.0000 34422.1855 -155495.4050 298.5270 -189917.5905 -155403.3895 298.7130 -42.5338 -9.3281 561161.4311 6.1790 6.1711 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2260000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2260000 WRITING COORDINATES TO RESTART FILE AT STEP 2260000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2260000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 5896.87 LDB: ============== END OF LOAD BALANCING =============== 5896.87 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5896.87 LDB: ============= START OF LOAD BALANCING ============== 5897.13 LDB: Largest compute 5840 load 0.029208 is 24.4% of average load 0.119646 LDB: Average compute 0.001342 is 1.1% of average load 0.119646 LDB: TIME 5897.13 LOAD: AVG 0.119646 MAX 0.159776 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.988 MB LDB: TIME 5897.13 LOAD: AVG 0.119646 MAX 0.159776 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.988 MB LDB: TIME 5897.13 LOAD: AVG 0.119646 MAX 0.159776 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.988 MB LDB: ============== END OF LOAD BALANCING =============== 5897.13 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5897.14 PRESSURE: 2261000 49.4726 85.6893 -58.2178 85.6897 84.1968 33.0038 -58.2166 33.0049 35.5631 GPRESSURE: 2261000 50.0347 59.1253 -42.2112 53.5136 163.54 64.4512 -64.3648 -34.3236 53.1285 PRESSAVG: 2261000 29.1403 -8.692 -25.648 -8.69206 -9.31542 -27.6586 -25.648 -27.6586 -11.8447 GPRESSAVG: 2261000 29.3503 -8.60448 -25.5606 -8.91387 -9.43459 -27.5491 -25.519 -27.8748 -11.8775 TIMING: 2261000 CPU: 5895.53, 0.00268401/step Wall: 5895.53, 0.00268401/step, 5.76987 hours remaining, 207.718750 MB of memory in use. ENERGY: 2261000 577.6170 1826.7891 1718.3241 89.8554 -212334.6120 18327.2868 0.0000 0.0000 34501.8684 -155292.8713 299.2181 -189794.7397 -155199.2177 299.2065 56.4108 88.9009 561840.6297 2.6601 2.6794 PRESSURE: 2262000 106.511 148.844 -57.7713 148.843 59.8141 -0.696976 -57.77 -0.698229 147.108 GPRESSURE: 2262000 111.308 60.4434 -61.2649 111.718 105.485 20.7503 -118.771 -141.754 198.743 PRESSAVG: 2262000 -1.11756 5.0296 -51.7891 5.02959 18.36 13.5497 -51.7891 13.5498 -12.7879 GPRESSAVG: 2262000 -1.2388 5.00956 -52.1314 5.28436 18.422 13.1012 -51.6454 13.6088 -12.8202 TIMING: 2262000 CPU: 5898.11, 0.00257956/step Wall: 5898.11, 0.00257956/step, 5.54462 hours remaining, 208.003906 MB of memory in use. ENERGY: 2262000 583.5059 1791.6861 1723.5549 111.5960 -212757.5955 18453.5124 0.0000 0.0000 34389.1011 -155704.6392 298.2401 -190093.7403 -155610.9062 298.8278 104.4776 138.5124 561534.6498 1.4849 1.4543 PRESSURE: 2263000 199.612 -172.149 79.5349 -172.149 87.4366 -17.012 79.534 -17.0136 -351.607 GPRESSURE: 2263000 197.161 -211.307 74.2913 -208.072 131.943 -53.6856 79.0062 -45.7803 -296.417 PRESSAVG: 2263000 12.6024 -6.52993 1.57188 -6.52996 -0.637165 4.63149 1.57188 4.63152 14.5943 GPRESSAVG: 2263000 12.7194 -6.50102 1.80269 -6.82193 -0.549196 4.42463 1.63053 5.04844 14.5701 TIMING: 2263000 CPU: 5900.69, 0.00257887/step Wall: 5900.69, 0.00257887/step, 5.54241 hours remaining, 208.003906 MB of memory in use. ENERGY: 2263000 596.8413 1736.4642 1719.2581 98.6999 -212346.0290 18247.1136 0.0000 0.0000 34267.2592 -155680.3927 297.1834 -189947.6519 -155588.6705 298.6552 -21.5194 10.8956 562243.1036 8.8532 8.9134 PRESSURE: 2264000 159.516 -131.595 2.191 -131.595 -57.8763 15.7406 2.19035 15.738 76.4359 GPRESSURE: 2264000 176.962 -45.2102 74.9419 -183.999 -70.4487 69.9938 -11.0965 68.5385 168.493 PRESSAVG: 2264000 -2.24625 -30.283 18.5991 -30.283 9.22493 1.09328 18.5991 1.09324 -42.7984 GPRESSAVG: 2264000 -2.57994 -29.8079 18.5635 -30.7718 9.27919 1.7592 18.4622 0.734078 -42.5361 TIMING: 2264000 CPU: 5903.27, 0.0025826/step Wall: 5903.27, 0.0025826/step, 5.54973 hours remaining, 208.003906 MB of memory in use. ENERGY: 2264000 569.7785 1782.1574 1721.7273 112.8576 -212527.4768 18351.1287 0.0000 0.0000 34380.3651 -155609.4623 298.1644 -189989.8274 -155514.6106 298.4621 59.3584 91.6687 561327.1211 -11.9399 -11.9456 LDB: ============= START OF LOAD BALANCING ============== 5907.2 LDB: ============== END OF LOAD BALANCING =============== 5907.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5907.2 LDB: ============= START OF LOAD BALANCING ============== 5907.46 LDB: Largest compute 5840 load 0.028851 is 24.1% of average load 0.119664 LDB: Average compute 0.001337 is 1.1% of average load 0.119664 LDB: TIME 5907.47 LOAD: AVG 0.119664 MAX 0.162949 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.484 MB LDB: TIME 5907.47 LOAD: AVG 0.119664 MAX 0.162949 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.578 MB LDB: TIME 5907.47 LOAD: AVG 0.119664 MAX 0.162949 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.578 MB LDB: ============== END OF LOAD BALANCING =============== 5907.47 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5907.47 PRESSURE: 2265000 -141.551 -11.1131 -53.3134 -11.1117 -281.826 -133.168 -53.3125 -133.168 -122.773 GPRESSURE: 2265000 -97.9778 24.9699 15.0038 -72.2755 -223.46 -158.457 -128.186 -140.347 -119.966 PRESSAVG: 2265000 17.5014 11.7879 1.40744 11.7879 0.849555 -4.77629 1.40743 -4.77635 1.97517 GPRESSAVG: 2265000 17.3974 11.7339 1.49198 12.2152 0.91455 -4.86408 1.78275 -4.98971 1.89694 TIMING: 2265000 CPU: 5905.87, 0.00259852/step Wall: 5905.87, 0.00259852/step, 5.58321 hours remaining, 208.335938 MB of memory in use. ENERGY: 2265000 580.3423 1755.0482 1716.5753 86.3540 -212081.2630 18035.4462 0.0000 0.0000 34385.4495 -155522.0473 298.2085 -189907.4969 -155424.1333 298.8375 -182.0502 -147.1345 562006.6045 6.7754 6.7363 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2265000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2265000 WRITING COORDINATES TO RESTART FILE AT STEP 2265000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2265000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2266000 -18.0129 10.7951 34.6164 10.7956 -115.882 92.7926 34.6153 92.7935 43.8358 GPRESSURE: 2266000 64.2103 65.5791 24.5819 7.61386 -116.205 126.943 13.7182 82.4327 65.042 PRESSAVG: 2266000 46.8639 -1.14587 -2.78897 -1.1459 0.25264 -15.6664 -2.78897 -15.6664 -21.7523 GPRESSAVG: 2266000 47.0788 -0.923939 -2.89996 -1.36724 0.233609 -15.597 -3.25135 -15.5877 -21.715 TIMING: 2266000 CPU: 5908.49, 0.00261597/step Wall: 5908.49, 0.00261597/step, 5.61998 hours remaining, 208.539062 MB of memory in use. ENERGY: 2266000 590.4284 1813.3387 1702.6417 89.8231 -212359.0271 18133.4180 0.0000 0.0000 34399.7679 -155629.6091 298.3326 -190029.3771 -155534.1302 298.4782 -30.0196 4.3489 561166.7095 8.4547 8.5325 PRESSURE: 2267000 319.276 33.4441 131.537 33.4435 69.864 -91.5585 131.537 -91.5574 -44.5754 GPRESSURE: 2267000 362.517 39.2515 131.24 12.383 65.2432 -28.4151 59.5612 -145.474 7.19444 PRESSAVG: 2267000 7.09327 17.8825 11.4473 17.8826 25.6659 -5.94639 11.4474 -5.94642 -18.588 GPRESSAVG: 2267000 7.24701 17.6851 11.5675 18.1037 25.6454 -5.96746 11.5994 -6.25558 -18.6052 TIMING: 2267000 CPU: 5911.07, 0.00257886/step Wall: 5911.07, 0.00257886/step, 5.53954 hours remaining, 208.539062 MB of memory in use. ENERGY: 2267000 610.8333 1800.9187 1707.7323 100.3136 -212831.6121 18516.1692 0.0000 0.0000 34653.0082 -155442.6367 300.5289 -190095.6449 -155345.3344 298.6307 114.8548 144.9849 559840.4770 4.7237 4.7624 PRESSURE: 2268000 20.1493 -8.49821 4.47713 -8.49782 -31.4552 -64.3615 4.47728 -64.3613 -98.9688 GPRESSURE: 2268000 55.3941 60.6395 -75.4538 -38.4076 -4.44371 -58.9928 -8.60784 -82.86 -54.7034 PRESSAVG: 2268000 0.401206 17.2448 -5.18237 17.2448 -17.5918 -0.990023 -5.18233 -0.989997 13.9151 GPRESSAVG: 2268000 0.61144 17.1639 -5.32091 17.5656 -17.3075 -1.19167 -5.09586 -1.07068 13.7502 TIMING: 2268000 CPU: 5913.65, 0.00258661/step Wall: 5913.65, 0.00258661/step, 5.55546 hours remaining, 208.742188 MB of memory in use. ENERGY: 2268000 602.5824 1829.5125 1726.7900 97.6830 -212542.3154 18198.9425 0.0000 0.0000 34564.7359 -155522.0689 299.7633 -190086.8049 -155427.6910 299.1662 -36.7582 -1.2510 561034.1167 -1.0918 -0.9819 LDB: ============= START OF LOAD BALANCING ============== 5917.58 LDB: ============== END OF LOAD BALANCING =============== 5917.58 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5917.58 LDB: ============= START OF LOAD BALANCING ============== 5917.84 LDB: Largest compute 5840 load 0.027997 is 23.4% of average load 0.119676 LDB: Average compute 0.001345 is 1.1% of average load 0.119676 LDB: TIME 5917.85 LOAD: AVG 0.119676 MAX 0.161384 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.723 MB LDB: TIME 5917.85 LOAD: AVG 0.119676 MAX 0.161384 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.93 MB LDB: TIME 5917.85 LOAD: AVG 0.119676 MAX 0.161384 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.93 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5917.85 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5917.85 PRESSURE: 2269000 186.576 24.9517 69.888 24.9516 -150.747 139.528 69.8891 139.526 14.7879 GPRESSURE: 2269000 228.831 39.6976 161.224 -56.8414 -100.549 146.015 120.309 171.195 27.6224 PRESSAVG: 2269000 20.4126 33.1846 -19.637 33.1846 -14.6662 7.89851 -19.637 7.89849 -10.9076 GPRESSAVG: 2269000 20.1921 33.1518 -19.3244 33.2024 -14.7087 7.9093 -19.5581 8.17641 -10.6212 TIMING: 2269000 CPU: 5916.25, 0.00259831/step Wall: 5916.25, 0.00259831/step, 5.57987 hours remaining, 208.011719 MB of memory in use. ENERGY: 2269000 583.3117 1746.8215 1719.3770 100.3793 -212119.2188 18054.0714 0.0000 0.0000 34532.1797 -155383.0781 299.4810 -189915.2578 -155286.0626 299.0971 16.8723 51.9679 560381.2839 -1.7204 -1.7126 PRESSURE: 2270000 -251.953 -57.5988 -87.9656 -57.5996 -142.291 -11.3728 -87.9636 -11.373 -227.86 GPRESSURE: 2270000 -254.519 15.0602 -47.619 -61.8582 -90.1423 -17.9033 -92.8551 -108.519 -180.674 PRESSAVG: 2270000 9.34433 7.8888 5.04773 7.88879 22.9034 13.0095 5.04769 13.0096 -29.3868 GPRESSAVG: 2270000 9.39387 7.44742 5.04957 7.96868 22.5352 12.7021 4.80259 13.1722 -29.1145 TIMING: 2270000 CPU: 5918.83, 0.00258338/step Wall: 5918.83, 0.00258338/step, 5.5471 hours remaining, 208.417969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2270000 589.7980 1754.8341 1763.9761 101.8579 -212147.2007 17963.3371 0.0000 0.0000 34424.8328 -155548.5648 298.5500 -189973.3976 -155450.3750 299.5132 -207.3678 -175.1118 562300.8356 0.9536 0.9382 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2270000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2270000 WRITING COORDINATES TO RESTART FILE AT STEP 2270000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2270000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2271000 167.733 78.4072 24.3932 78.407 -129.677 -110.583 24.3938 -110.583 -102.597 GPRESSURE: 2271000 171.009 40.1101 -26.5179 66.8195 -85.7491 -76.615 16.0385 -68.801 -44.881 PRESSAVG: 2271000 18.9876 -29.4092 11.6541 -29.4093 -22.8702 -24.1345 11.6541 -24.1344 -0.379587 GPRESSAVG: 2271000 18.9466 -29.2203 11.251 -29.2567 -22.4475 -24.1222 11.7988 -24.397 -0.652494 TIMING: 2271000 CPU: 5921.43, 0.00259737/step Wall: 5921.43, 0.00259737/step, 5.57641 hours remaining, 208.562500 MB of memory in use. ENERGY: 2271000 581.8100 1756.3487 1758.0654 95.6372 -212004.8906 18147.2311 0.0000 0.0000 34306.7114 -155359.0867 297.5256 -189665.7981 -155261.5823 298.5360 -21.5135 13.4597 562588.8918 -1.4207 -1.3845 PRESSURE: 2272000 63.1921 -198.829 134.992 -198.829 11.3661 97.3346 134.993 97.3343 51.2164 GPRESSURE: 2272000 76.7941 -162.423 28.0771 -194.155 19.5171 77.6322 212.772 111.144 120.798 PRESSAVG: 2272000 34.7412 -1.66271 23.8682 -1.66273 -7.49188 -0.67726 23.8682 -0.677227 -32.9089 GPRESSAVG: 2272000 34.5866 -1.86877 23.8322 -1.17873 -7.34696 -1.0656 23.6614 -0.158115 -32.6652 TIMING: 2272000 CPU: 5924.01, 0.00257776/step Wall: 5924.01, 0.00257776/step, 5.5336 hours remaining, 208.562500 MB of memory in use. ENERGY: 2272000 606.5176 1782.6315 1748.6369 110.8145 -212173.0146 18116.8898 0.0000 0.0000 34787.6628 -155019.8616 301.6967 -189807.5245 -154926.0725 299.3791 41.9249 72.3697 560724.7793 -1.8865 -1.8086 LDB: ============= START OF LOAD BALANCING ============== 5927.94 LDB: ============== END OF LOAD BALANCING =============== 5927.94 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5927.94 LDB: ============= START OF LOAD BALANCING ============== 5928.2 LDB: Largest compute 5840 load 0.029389 is 24.6% of average load 0.119649 LDB: Average compute 0.001346 is 1.1% of average load 0.119649 LDB: TIME 5928.2 LOAD: AVG 0.119649 MAX 0.16065 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.543 MB LDB: TIME 5928.2 LOAD: AVG 0.119649 MAX 0.16065 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.785 MB LDB: TIME 5928.2 LOAD: AVG 0.119649 MAX 0.16065 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.785 MB LDB: ============== END OF LOAD BALANCING =============== 5928.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5928.21 PRESSURE: 2273000 92.8383 -67.1993 36.3774 -67.2002 262.984 146.685 36.3785 146.684 291.012 GPRESSURE: 2273000 149.043 -64.6539 18.2909 -121.631 299.754 139.837 9.70475 116.903 292.841 PRESSAVG: 2273000 36.2694 -22.4781 26.7272 -22.478 -27.9761 32.8616 26.7272 32.8616 -23.8601 GPRESSAVG: 2273000 36.4697 -22.4042 26.8972 -22.7158 -28.3502 33.2299 27.1759 32.3699 -23.8258 TIMING: 2273000 CPU: 5926.6, 0.00259104/step Wall: 5926.6, 0.00259104/step, 5.56139 hours remaining, 207.460938 MB of memory in use. ENERGY: 2273000 605.8405 1787.4060 1726.6285 114.9178 -212768.6152 18622.0493 0.0000 0.0000 34641.4635 -155270.3096 300.4287 -189911.7731 -155183.7611 299.5347 215.6115 247.2126 560886.9969 -5.1889 -5.2354 PRESSURE: 2274000 160.379 100.781 -58.9535 100.781 -90.3601 117.127 -58.9537 117.126 199.964 GPRESSURE: 2274000 152.711 81.0819 -48.4535 12.4571 -8.46766 86.6274 -164.96 137.015 224.03 PRESSAVG: 2274000 13.9334 -32.4804 -4.48304 -32.4804 -24.2366 3.40082 -4.48308 3.40083 6.54995 GPRESSAVG: 2274000 14.0625 -32.2408 -4.25115 -33.1185 -23.9374 3.2441 -5.38308 3.73534 6.10853 TIMING: 2274000 CPU: 5929.18, 0.0025771/step Wall: 5929.18, 0.0025771/step, 5.53073 hours remaining, 207.718750 MB of memory in use. ENERGY: 2274000 625.3059 1802.6805 1748.0242 94.6204 -212692.8034 18562.6162 0.0000 0.0000 34714.2567 -155145.2995 301.0600 -189859.5561 -155051.9450 300.0062 89.9942 122.7578 562809.7279 -1.2511 -1.2555 PRESSURE: 2275000 -142.768 22.0511 -85.953 22.0511 169.449 -212.256 -85.9539 -212.256 -41.0469 GPRESSURE: 2275000 -115.287 54.9356 -77.8095 23.012 182.184 -253.221 -86.5949 -157.507 17.2692 PRESSAVG: 2275000 39.9911 16.6761 -7.20103 16.6761 -16.9955 -18.1679 -7.20108 -18.1679 -12.3888 GPRESSAVG: 2275000 39.8118 16.5137 -7.34848 17.386 -17.2342 -17.9709 -7.16385 -18.3975 -11.8369 TIMING: 2275000 CPU: 5931.75, 0.0025772/step Wall: 5931.75, 0.0025772/step, 5.53024 hours remaining, 207.945312 MB of memory in use. ENERGY: 2275000 621.6794 1795.8102 1725.3733 90.5232 -212121.2237 18279.1750 0.0000 0.0000 34738.4709 -154870.1917 301.2700 -189608.6625 -154771.3083 300.4377 -4.7887 28.0552 563865.0222 3.5356 3.5802 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2275000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2275000 WRITING COORDINATES TO RESTART FILE AT STEP 2275000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2275000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2276000 -73.0626 47.8851 -153.857 47.8856 -66.6023 91.4633 -153.857 91.4619 -399.411 GPRESSURE: 2276000 -28.128 -32.1204 -197.94 40.2851 -3.9427 103.349 -97.0399 -3.5924 -405.507 PRESSAVG: 2276000 16.8823 -8.34666 2.21674 -8.34668 -2.0434 -42.7399 2.21671 -42.7398 -3.24888 GPRESSAVG: 2276000 16.8441 -8.34091 2.28162 -8.52685 -1.774 -43.0899 2.55582 -42.7769 -3.48622 TIMING: 2276000 CPU: 5934.39, 0.00263846/step Wall: 5934.39, 0.00263846/step, 5.66096 hours remaining, 207.945312 MB of memory in use. ENERGY: 2276000 660.3005 1706.2808 1702.9927 112.5178 -212218.7279 18266.3506 0.0000 0.0000 34585.5390 -155184.7465 299.9437 -189770.2855 -155091.5248 300.3071 -179.6920 -145.8592 562317.1787 3.8634 3.8613 LDB: ============= START OF LOAD BALANCING ============== 5938.32 LDB: ============== END OF LOAD BALANCING =============== 5938.32 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5938.32 LDB: ============= START OF LOAD BALANCING ============== 5938.58 LDB: Largest compute 5840 load 0.028224 is 23.6% of average load 0.119670 LDB: Average compute 0.001343 is 1.1% of average load 0.119670 LDB: TIME 5938.58 LOAD: AVG 0.11967 MAX 0.163657 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.285 MB LDB: TIME 5938.58 LOAD: AVG 0.11967 MAX 0.163657 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.285 MB LDB: TIME 5938.58 LOAD: AVG 0.11967 MAX 0.163657 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.285 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5938.59 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5938.59 PRESSURE: 2277000 -62.6087 -16.2418 -93.3082 -16.241 130.352 -13.9718 -93.3073 -13.9722 119.942 GPRESSURE: 2277000 -44.2393 23.7077 -41.8368 9.14082 156.87 39.6583 -137.209 44.4955 173.725 PRESSAVG: 2277000 -12.2792 -12.982 -14.9001 -12.982 37.3586 -4.73559 -14.9 -4.7356 -6.09511 GPRESSAVG: 2277000 -12.0151 -12.7116 -15.2542 -13.2877 37.331 -4.47748 -14.7149 -4.41483 -6.30015 TIMING: 2277000 CPU: 5936.98, 0.00258668/step Wall: 5936.98, 0.00258668/step, 5.54915 hours remaining, 207.500000 MB of memory in use. ENERGY: 2277000 601.1519 1768.6073 1719.1629 107.9671 -212679.0498 18396.4687 0.0000 0.0000 34574.4634 -155511.2286 299.8477 -190085.6920 -155425.3633 299.5561 62.5618 95.4520 560698.3681 6.3281 6.3386 PRESSURE: 2278000 191.347 -103.492 -128.715 -103.492 -148.232 19.4749 -128.715 19.4731 -63.6452 GPRESSURE: 2278000 225.185 -113.389 -96.6121 -156.611 -108.314 85.0253 -152.66 -85.0673 -32.9848 PRESSAVG: 2278000 -13.6575 -15.9805 4.15903 -15.9806 2.68728 -30.1867 4.15904 -30.1867 -6.79318 GPRESSAVG: 2278000 -13.6872 -15.8464 4.39637 -15.9928 2.68325 -30.2076 4.03068 -30.7488 -6.7601 TIMING: 2278000 CPU: 5939.56, 0.00258401/step Wall: 5939.56, 0.00258401/step, 5.54271 hours remaining, 207.703125 MB of memory in use. ENERGY: 2278000 600.8178 1802.7150 1741.8660 101.5257 -212606.1910 18470.1090 0.0000 0.0000 34385.6064 -155503.5510 298.2098 -189889.1574 -155420.8362 298.6036 -6.8436 27.9620 562931.2470 -5.9211 -5.9214 PRESSURE: 2279000 -362.522 -73.594 -40.79 -73.5941 -9.98748 -7.48408 -40.7906 -7.48428 -154.598 GPRESSURE: 2279000 -342.551 21.6484 29.3174 -91.5658 12.5477 -33.1469 -134.524 45.8088 -90.6401 PRESSAVG: 2279000 -15.5958 4.72771 -6.62137 4.72768 -21.0481 22.3381 -6.62135 22.3382 26.0819 GPRESSAVG: 2279000 -15.662 4.90654 -6.86806 5.01315 -21.1832 22.5815 -6.53115 22.7131 26.3217 TIMING: 2279000 CPU: 5942.14, 0.00257861/step Wall: 5942.14, 0.00257861/step, 5.53041 hours remaining, 207.703125 MB of memory in use. ENERGY: 2279000 620.7697 1811.6735 1719.0334 109.6567 -212118.8756 17964.9904 0.0000 0.0000 34548.5581 -155344.1940 299.6230 -189892.7520 -155248.7282 298.6929 -175.7026 -140.2146 562332.4275 -3.5207 -3.5078 PRESSURE: 2280000 108.665 24.2797 -15.5658 24.2784 -18.3695 45.368 -15.5659 45.3667 -44.1007 GPRESSURE: 2280000 107.117 25.8153 14.131 75.9926 13.3776 -17.5863 -1.65397 122.091 20.9104 PRESSAVG: 2280000 42.4336 -26.3554 19.8852 -26.3554 -15.2511 -10.3046 19.8852 -10.3046 -24.5549 GPRESSAVG: 2280000 42.0968 -26.2884 20.5012 -26.2937 -15.1419 -10.4583 19.5249 -10.4951 -24.5097 TIMING: 2280000 CPU: 5944.72, 0.00258065/step Wall: 5944.72, 0.00258065/step, 5.53407 hours remaining, 207.769531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2280000 606.5945 1805.7017 1736.1937 97.6981 -212261.1039 18197.3149 0.0000 0.0000 34454.3343 -155363.2667 298.8059 -189817.6010 -155264.8090 299.3487 15.3984 47.1348 562462.2587 0.8759 0.8151 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2280000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2280000 WRITING COORDINATES TO RESTART FILE AT STEP 2280000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2280000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 5948.71 LDB: ============== END OF LOAD BALANCING =============== 5948.71 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5948.71 LDB: ============= START OF LOAD BALANCING ============== 5948.97 LDB: Largest compute 5840 load 0.027597 is 23.1% of average load 0.119672 LDB: Average compute 0.001344 is 1.1% of average load 0.119672 LDB: TIME 5948.98 LOAD: AVG 0.119672 MAX 0.161826 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 210.469 MB LDB: TIME 5948.98 LOAD: AVG 0.119672 MAX 0.161826 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.676 MB LDB: TIME 5948.98 LOAD: AVG 0.119672 MAX 0.161826 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.676 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5948.98 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5948.98 PRESSURE: 2281000 64.9278 82.4039 13.6242 82.4027 -256.914 -57.5344 13.6237 -57.5359 -47.8532 GPRESSURE: 2281000 115.782 100.194 -39.1962 87.2432 -216.168 -22.9156 25.4273 -33.3885 -40.8652 PRESSAVG: 2281000 15.3039 -4.4347 29.7209 -4.43471 15.1357 -8.26736 29.7209 -8.26731 -30.958 GPRESSAVG: 2281000 15.7268 -4.33904 29.5713 -4.36116 14.7953 -8.16701 29.6168 -8.32881 -31.0361 TIMING: 2281000 CPU: 5947.38, 0.00266202/step Wall: 5947.38, 0.00266202/step, 5.70782 hours remaining, 206.359375 MB of memory in use. ENERGY: 2281000 605.1169 1716.2197 1710.0899 98.2548 -212292.6902 18186.8538 0.0000 0.0000 34379.9578 -155596.1972 298.1608 -189976.1550 -155511.3536 298.5741 -79.9465 -47.0837 561977.0693 -0.1728 -0.1714 PRESSURE: 2282000 -76.8261 92.3602 -0.197745 92.3598 -9.38682 -5.77603 -0.19758 -5.77581 101.34 GPRESSURE: 2282000 -81.7808 154.269 27.0693 100.718 38.5636 -84.2607 -97.7833 13.3146 151.141 PRESSAVG: 2282000 -13.9008 -24.58 -16.7931 -24.58 47.9188 -7.62809 -16.7931 -7.62804 -38.1545 GPRESSAVG: 2282000 -14.2108 -24.4408 -16.6811 -24.8172 48.373 -7.42542 -17.0232 -7.46607 -38.3209 TIMING: 2282000 CPU: 5949.97, 0.00258926/step Wall: 5949.97, 0.00258926/step, 5.5511 hours remaining, 206.468750 MB of memory in use. ENERGY: 2282000 583.0313 1724.9304 1726.7871 102.5525 -212420.0365 18382.8164 0.0000 0.0000 34475.5288 -155424.3900 298.9897 -189899.9188 -155331.8997 298.6958 5.0424 35.9746 562850.3426 -1.3788 -1.3863 PRESSURE: 2283000 111.398 -67.0579 85.6148 -67.0573 -19.3136 -54.6735 85.6149 -54.6731 -55.4761 GPRESSURE: 2283000 92.5656 -153.21 130.03 -20.7839 45.0846 -24.1895 73.8165 -11.2554 0.818394 PRESSAVG: 2283000 9.56132 -22.5144 -14.6096 -22.5144 20.5557 11.6271 -14.6096 11.627 -7.01276 GPRESSAVG: 2283000 9.10635 -22.8656 -14.8517 -22.4507 20.6794 11.0538 -14.3138 11.4572 -6.76817 TIMING: 2283000 CPU: 5952.56, 0.00258241/step Wall: 5952.56, 0.00258241/step, 5.53569 hours remaining, 206.671875 MB of memory in use. ENERGY: 2283000 587.7212 1800.2341 1721.3188 102.0362 -212434.6212 18434.7417 0.0000 0.0000 34679.0835 -155109.4856 300.7550 -189788.5691 -155021.8334 299.3362 12.2029 46.1562 562633.6601 7.7014 7.6725 PRESSURE: 2284000 -262.215 33.6589 -46.9942 33.6589 58.1646 13.292 -46.9944 13.2922 -44.5505 GPRESSURE: 2284000 -179.049 71.5542 -105.043 -66.605 15.3254 -3.95187 -42.5756 35.8911 10.4108 PRESSAVG: 2284000 30.288 0.265118 36.0096 0.265101 -16.0007 13.6842 36.0097 13.6842 -13.0308 GPRESSAVG: 2284000 30.7 0.164426 36.0448 0.270581 -16.2965 13.9694 36.2065 14.2079 -13.0352 TIMING: 2284000 CPU: 5955.14, 0.00258295/step Wall: 5955.14, 0.00258295/step, 5.53612 hours remaining, 206.671875 MB of memory in use. ENERGY: 2284000 606.0879 1748.9263 1690.1771 98.3914 -212232.3145 18077.3974 0.0000 0.0000 34625.5598 -155385.7745 300.2908 -190011.3343 -155297.1466 299.4517 -82.8671 -51.1043 561304.0574 0.4189 0.4561 LDB: ============= START OF LOAD BALANCING ============== 5959.07 LDB: ============== END OF LOAD BALANCING =============== 5959.07 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5959.07 LDB: ============= START OF LOAD BALANCING ============== 5959.33 LDB: Largest compute 5840 load 0.029524 is 24.7% of average load 0.119666 LDB: Average compute 0.001346 is 1.1% of average load 0.119666 LDB: TIME 5959.33 LOAD: AVG 0.119666 MAX 0.160744 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.988 MB LDB: TIME 5959.33 LOAD: AVG 0.119666 MAX 0.160744 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.059 MB LDB: TIME 5959.33 LOAD: AVG 0.119666 MAX 0.160744 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.059 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5959.34 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5959.34 PRESSURE: 2285000 -68.2893 61.4204 15.4118 61.4224 10.2059 71.0068 15.4108 71.0045 -8.93409 GPRESSURE: 2285000 -54.1889 47.5359 66.7404 103.754 88.0741 215.319 -39.5709 127.779 1.94196 PRESSAVG: 2285000 -26.3958 10.9586 21.3748 10.9587 36.6022 -5.97185 21.3748 -5.97188 -11.2296 GPRESSAVG: 2285000 -26.5489 11.4217 21.6291 10.8581 36.6931 -6.03607 21.4353 -6.16914 -11.3331 TIMING: 2285000 CPU: 5957.74, 0.00259695/step Wall: 5957.74, 0.00259695/step, 5.56542 hours remaining, 207.187500 MB of memory in use. ENERGY: 2285000 632.0403 1799.0057 1712.3348 101.1497 -212477.0873 18330.3613 0.0000 0.0000 34509.7312 -155392.4642 299.2863 -189902.1954 -155298.4388 299.0201 -22.3392 11.9424 563868.4825 -0.3411 -0.3963 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2285000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2285000 WRITING COORDINATES TO RESTART FILE AT STEP 2285000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2285000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2286000 47.7535 10.6164 -30.8599 10.6174 -285.417 -4.51882 -30.8609 -4.51812 -108.675 GPRESSURE: 2286000 129.649 -26.385 74.778 30.2248 -266.843 -1.03825 -59.5175 -11.5906 -96.0247 PRESSAVG: 2286000 -18.9349 7.28411 -1.25454 7.28414 -11.2816 -13.2473 -1.25456 -13.2473 14.5829 GPRESSAVG: 2286000 -18.552 7.28638 -0.96433 7.36783 -11.5324 -13.1555 -1.84896 -13.507 14.4433 TIMING: 2286000 CPU: 5963.18, 0.00544175/step Wall: 5963.18, 0.00544175/step, 11.6605 hours remaining, 207.187500 MB of memory in use. ENERGY: 2286000 573.6323 1761.4787 1719.6026 92.4224 -211885.1347 17866.3784 0.0000 0.0000 34370.5005 -155501.1197 298.0788 -189871.6202 -155399.2805 298.8468 -115.4461 -77.7395 559570.8538 -5.2112 -5.2137 PRESSURE: 2287000 10.719 41.4492 -64.7991 41.4494 -40.3276 66.0229 -64.799 66.0242 28.7773 GPRESSURE: 2287000 13.231 21.2677 -56.8262 -37.7309 3.74235 42.9428 -67.2645 67.1235 86.1763 PRESSAVG: 2287000 10.3996 -14.9749 17.8538 -14.9749 -10.1386 -3.73729 17.8538 -3.73733 6.29245 GPRESSAVG: 2287000 10.1205 -15.6304 17.3899 -14.6473 -9.77516 -3.54378 18.2228 -3.51976 6.17267 TIMING: 2287000 CPU: 5965.76, 0.00258441/step Wall: 5965.76, 0.00258441/step, 5.5371 hours remaining, 207.187500 MB of memory in use. ENERGY: 2287000 609.8773 1795.1131 1719.9293 99.4572 -212213.9884 18129.0656 0.0000 0.0000 34163.9336 -155696.6124 296.2873 -189860.5459 -155592.9533 298.7707 -0.2771 34.3832 561153.6161 2.1845 2.1727 PRESSURE: 2288000 37.2935 -42.4218 -9.13993 -42.4215 -80.8316 18.3068 -9.14066 18.3073 112.782 GPRESSURE: 2288000 102.559 -13.8431 -12.2637 -153.497 -81.9398 24.4225 -42.4025 21.0504 149.359 PRESSAVG: 2288000 -0.237837 2.50827 -19.5202 2.50825 -7.2865 -10.0461 -19.5202 -10.0461 10.375 GPRESSAVG: 2288000 -0.324278 3.18379 -19.6029 1.97877 -7.54776 -10.16 -19.6231 -9.98512 10.5651 TIMING: 2288000 CPU: 5968.35, 0.002584/step Wall: 5968.35, 0.002584/step, 5.53551 hours remaining, 207.187500 MB of memory in use. ENERGY: 2288000 619.2590 1700.8491 1709.9041 105.7816 -212677.9910 18413.9206 0.0000 0.0000 34404.0161 -155724.2605 298.3695 -190128.2765 -155630.9743 297.9225 23.0814 56.6593 561039.3710 0.9502 0.8977 LDB: ============= START OF LOAD BALANCING ============== 5972.27 LDB: ============== END OF LOAD BALANCING =============== 5972.27 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5972.28 LDB: ============= START OF LOAD BALANCING ============== 5972.53 LDB: Largest compute 5840 load 0.029624 is 24.8% of average load 0.119674 LDB: Average compute 0.001347 is 1.1% of average load 0.119674 LDB: TIME 5972.54 LOAD: AVG 0.119674 MAX 0.162286 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.535 MB LDB: TIME 5972.54 LOAD: AVG 0.119674 MAX 0.162286 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.535 MB LDB: TIME 5972.54 LOAD: AVG 0.119674 MAX 0.162286 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.535 MB LDB: ============== END OF LOAD BALANCING =============== 5972.54 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5972.55 PRESSURE: 2289000 -111.648 -101.323 82.8082 -101.322 -470.812 127.801 82.8085 127.802 -240.682 GPRESSURE: 2289000 -79.6335 -188.903 37.3625 -120.284 -428.111 112.824 68.351 101.023 -220.259 PRESSAVG: 2289000 -5.08819 19.1577 -4.88795 19.1577 16.2625 -29.6796 -4.888 -29.6796 19.981 GPRESSAVG: 2289000 -5.14087 18.4583 -4.91277 19.2824 16.1671 -29.5954 -4.99437 -29.7844 20.0045 TIMING: 2289000 CPU: 5970.94, 0.00259482/step Wall: 5970.94, 0.00259482/step, 5.55796 hours remaining, 207.554688 MB of memory in use. ENERGY: 2289000 563.5201 1807.0866 1740.5287 100.8797 -211940.9544 17608.6815 0.0000 0.0000 34568.9577 -155551.3001 299.7999 -190120.2578 -155458.9698 298.0485 -274.3804 -242.6678 560821.1628 10.3851 10.3436 PRESSURE: 2290000 -346.195 86.5267 44.6675 86.5271 -105.053 -16.7393 44.6662 -16.7393 -168.912 GPRESSURE: 2290000 -252.906 95.1573 0.125527 119.011 -99.6113 35.1805 40.0877 -3.29006 -168.803 PRESSAVG: 2290000 -15.0189 -3.79348 7.77906 -3.79347 -7.13099 -56.7463 7.77906 -56.7463 45.1132 GPRESSAVG: 2290000 -14.7704 -3.67609 7.56445 -3.66721 -7.09832 -56.9627 7.58184 -56.4973 44.7562 TIMING: 2290000 CPU: 5973.53, 0.00258493/step Wall: 5973.53, 0.00258493/step, 5.53606 hours remaining, 207.683594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2290000 598.7920 1796.1317 1692.7768 90.2875 -212137.3931 18087.1882 0.0000 0.0000 34456.4107 -155415.8062 298.8239 -189872.2169 -155328.9697 299.5211 -206.7200 -173.7733 562772.1331 7.6545 7.6292 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2290000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2290000 WRITING COORDINATES TO RESTART FILE AT STEP 2290000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2290000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2291000 142.772 57.0561 97.2373 57.0557 -212.874 -235.965 97.2375 -235.963 -241.643 GPRESSURE: 2291000 161.44 47.8446 180.837 15.4407 -204.266 -270.208 64.7636 -217.963 -173.35 PRESSAVG: 2291000 -18.4522 24.1679 23.6831 24.1679 32.986 -12.4556 23.6831 -12.4557 -13.926 GPRESSAVG: 2291000 -18.8434 24.1767 24.0135 23.7124 32.987 -11.861 23.7108 -12.8058 -13.5883 TIMING: 2291000 CPU: 5976.18, 0.00265694/step Wall: 5976.18, 0.00265694/step, 5.68953 hours remaining, 207.683594 MB of memory in use. ENERGY: 2291000 576.1808 1808.3305 1746.8017 112.3357 -212115.3382 18223.5097 0.0000 0.0000 34287.4043 -155360.7755 297.3582 -189648.1797 -155269.4103 298.9766 -103.9149 -72.0583 561751.1726 0.2026 0.1851 PRESSURE: 2292000 -137.823 -80.6352 -73.3983 -80.6347 49.7046 -79.1117 -73.3981 -79.1116 -48.327 GPRESSURE: 2292000 -18.4742 -16.2794 -60.3253 -133.915 12.0861 -73.5564 -60.5995 -131.498 -31.8293 PRESSAVG: 2292000 8.08838 7.0773 11.8774 7.07729 30.5234 -9.68943 11.8774 -9.68942 -23.4268 GPRESSAVG: 2292000 8.18938 6.9463 11.8303 7.53375 30.3987 -10.1894 11.6305 -9.36293 -23.4878 TIMING: 2292000 CPU: 5978.77, 0.00258314/step Wall: 5978.77, 0.00258314/step, 5.5308 hours remaining, 207.902344 MB of memory in use. ENERGY: 2292000 572.3595 1732.8529 1697.2995 113.8959 -212324.1549 18201.0509 0.0000 0.0000 34531.5501 -155475.1462 299.4755 -190006.6963 -155384.6660 298.9876 -45.4817 -12.7391 561028.6046 5.0616 5.0334 LDB: ============= START OF LOAD BALANCING ============== 5982.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 5982.7 LDB: =============== DONE WITH MIGRATION ================ 5982.7 LDB: ============= START OF LOAD BALANCING ============== 5982.96 LDB: Largest compute 5840 load 0.029027 is 24.3% of average load 0.119675 LDB: Average compute 0.001348 is 1.1% of average load 0.119675 LDB: TIME 5982.96 LOAD: AVG 0.119675 MAX 0.160246 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.473 MB LDB: TIME 5982.96 LOAD: AVG 0.119675 MAX 0.160246 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.527 MB LDB: TIME 5982.96 LOAD: AVG 0.119675 MAX 0.160246 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.527 MB LDB: ============== END OF LOAD BALANCING =============== 5982.96 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5982.97 PRESSURE: 2293000 20.5418 70.3269 74.3942 70.327 -51.3974 -7.42032 74.3943 -7.42091 -161.089 GPRESSURE: 2293000 38.0828 -6.61339 5.49934 87.0794 -61.4098 8.07223 79.2451 -4.15987 -77.1603 PRESSAVG: 2293000 -19.44 4.47443 23.487 4.4745 30.7393 -34.4199 23.487 -34.4199 -0.943776 GPRESSAVG: 2293000 -19.3825 4.56524 22.9359 4.36776 30.7044 -34.4213 24.2152 -34.3882 -1.22094 TIMING: 2293000 CPU: 5981.37, 0.0026005/step Wall: 5981.37, 0.0026005/step, 5.56724 hours remaining, 208.589844 MB of memory in use. ENERGY: 2293000 590.9157 1758.4274 1741.8352 103.7901 -212404.4645 18235.6813 0.0000 0.0000 34510.9123 -155462.9025 299.2965 -189973.8149 -155368.8196 299.0416 -63.9815 -33.4957 561620.9964 3.4518 3.3670 PRESSURE: 2294000 -161.304 90.4176 -17.2343 90.417 -51.0498 118.422 -17.2335 118.422 229.051 GPRESSURE: 2294000 -130.944 162.216 -55.2085 33.1627 -41.6666 151.868 -63.321 172.149 294.667 PRESSAVG: 2294000 -22.0209 -13.3738 -20.3849 -13.3737 -7.74374 -22.1842 -20.3849 -22.1843 11.4505 GPRESSAVG: 2294000 -22.4826 -13.3599 -20.3082 -13.3265 -7.72187 -22.2765 -20.5092 -22.0494 11.832 TIMING: 2294000 CPU: 5983.96, 0.00258903/step Wall: 5983.96, 0.00258903/step, 5.54196 hours remaining, 208.656250 MB of memory in use. ENERGY: 2294000 567.2655 1785.4931 1714.2210 96.6583 -212439.1603 18399.2468 0.0000 0.0000 34561.7188 -155314.5568 299.7371 -189876.2756 -155222.0121 299.2204 5.5657 40.6854 563831.3236 -6.1047 -6.1242 PRESSURE: 2295000 -190.298 -53.7895 33.4776 -53.7885 -60.5876 -25.7567 33.477 -25.7571 -128.98 GPRESSURE: 2295000 -142.175 -83.0173 111.784 -23.0822 -24.3242 -22.5873 101.38 -74.6182 -99.4298 PRESSAVG: 2295000 -11.0188 17.9249 -26.9197 17.9249 -20.3014 -9.18198 -26.9197 -9.18201 23.2803 GPRESSAVG: 2295000 -10.8076 17.7699 -26.7737 17.9813 -20.4144 -8.99419 -27.0077 -9.19457 23.0169 TIMING: 2295000 CPU: 5986.54, 0.00258157/step Wall: 5986.54, 0.00258157/step, 5.52527 hours remaining, 208.656250 MB of memory in use. ENERGY: 2295000 605.5299 1809.1300 1705.5396 87.3660 -211867.7726 18043.9867 0.0000 0.0000 34469.1991 -155147.0212 298.9348 -189616.2203 -155058.0610 300.0215 -126.6218 -88.6429 563362.3035 -2.6799 -2.7351 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2295000 WRITING VELOCITIES TO RESTART FILE AT STEP 2295000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2295000 WRITING COORDINATES TO RESTART FILE AT STEP 2295000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2296000 53.7824 149.625 103.09 149.625 44.8446 -46.6709 103.091 -46.6712 -87.5105 GPRESSURE: 2296000 79.8009 214.579 102.002 57.2114 87.2373 -65.0335 101.04 -7.0048 -62.9154 PRESSAVG: 2296000 -7.04537 25.2168 -27.0645 25.2168 14.9181 -12.0768 -27.0645 -12.0768 -7.75473 GPRESSAVG: 2296000 -6.99013 25.9473 -26.5975 25.1177 15.1183 -12.1956 -27.0819 -12.1504 -7.74361 TIMING: 2296000 CPU: 5989.16, 0.00262073/step Wall: 5989.16, 0.00262073/step, 5.60837 hours remaining, 208.656250 MB of memory in use. ENERGY: 2296000 582.5483 1792.0068 1723.9562 111.4975 -212346.5236 18229.6185 0.0000 0.0000 34643.8389 -155263.0574 300.4493 -189906.8963 -155171.7231 299.2324 3.7055 34.7076 562066.5736 0.0393 0.1282 LDB: ============= START OF LOAD BALANCING ============== 5993.09 LDB: ============== END OF LOAD BALANCING =============== 5993.09 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5993.09 LDB: ============= START OF LOAD BALANCING ============== 5993.35 LDB: Largest compute 5840 load 0.029472 is 24.6% of average load 0.119686 LDB: Average compute 0.001345 is 1.1% of average load 0.119686 LDB: TIME 5993.35 LOAD: AVG 0.119686 MAX 0.16132 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 210.891 MB LDB: TIME 5993.35 LOAD: AVG 0.119686 MAX 0.16132 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.137 MB LDB: TIME 5993.35 LOAD: AVG 0.119686 MAX 0.16132 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.137 MB LDB: ============== END OF LOAD BALANCING =============== 5993.35 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5993.36 PRESSURE: 2297000 -111.726 60.452 -126.015 60.4514 -153.232 -173.7 -126.014 -173.701 -290.676 GPRESSURE: 2297000 -94.6602 53.3142 -85.5873 112.255 -149.152 -210.666 -101.696 -188.435 -207.898 PRESSAVG: 2297000 32.2051 5.82106 -4.96365 5.82106 -16.7213 1.47345 -4.96365 1.47345 -17.3159 GPRESSAVG: 2297000 32.2631 5.20299 -4.79282 5.95948 -16.9158 1.72392 -5.41957 1.50891 -17.4906 TIMING: 2297000 CPU: 5991.75, 0.00259227/step Wall: 5991.75, 0.00259227/step, 5.54673 hours remaining, 208.078125 MB of memory in use. ENERGY: 2297000 611.1943 1811.3169 1721.8919 114.0373 -212246.9941 18037.2434 0.0000 0.0000 34723.9889 -155227.3215 301.1444 -189951.3104 -155133.4904 299.6706 -185.2114 -150.5701 562215.5917 -0.6107 -0.7144 PRESSURE: 2298000 -154.082 -78.981 48.7675 -78.9817 -324.319 31.4536 48.7684 31.4546 137.83 GPRESSURE: 2298000 -166.558 -61.2856 64.8112 -84.1963 -243.725 -19.1606 51.3419 28.2504 159.788 PRESSAVG: 2298000 3.43318 11.8922 4.89311 11.8922 6.28125 -1.14916 4.8931 -1.14916 15.8634 GPRESSAVG: 2298000 3.3228 12.3632 4.58365 11.3271 6.59597 -1.15082 4.83241 -1.28106 15.6829 TIMING: 2298000 CPU: 5994.33, 0.00258122/step Wall: 5994.33, 0.00258122/step, 5.52238 hours remaining, 208.484375 MB of memory in use. ENERGY: 2298000 549.0798 1759.1864 1740.7267 92.6390 -212087.2612 17986.0978 0.0000 0.0000 34697.6849 -155261.8466 300.9163 -189959.5315 -155166.7674 299.6658 -113.5237 -83.4984 560427.5437 8.5259 8.5339 PRESSURE: 2299000 -93.2884 -142.689 -30.4934 -142.689 102.638 73.433 -30.4933 73.433 128.71 GPRESSURE: 2299000 -87.5816 -206.797 35.6635 -55.9377 135.794 -10.152 -2.36674 44.2355 183.118 PRESSAVG: 2299000 0.777357 20.8861 17.2588 20.8861 -14.2679 -2.36564 17.2588 -2.36566 26.1132 GPRESSAVG: 2299000 0.860091 20.8601 17.2428 21.5846 -14.4262 -2.64807 17.3475 -2.17257 26.1309 TIMING: 2299000 CPU: 5996.92, 0.00258337/step Wall: 5996.92, 0.00258337/step, 5.52626 hours remaining, 208.484375 MB of memory in use. ENERGY: 2299000 590.0943 1756.0221 1731.6175 104.4758 -212311.6958 18338.4864 0.0000 0.0000 34384.5441 -155406.4554 298.2006 -189790.9996 -155315.6027 299.2366 46.0198 77.1102 562003.9288 4.2075 4.1883 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2300000 WRITING COORDINATES TO RESTART FILE AT STEP 2300000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2300000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2300000 -303.314 -81.7426 204.598 -81.7428 -309.616 36.7648 204.598 36.7639 -111.235 GPRESSURE: 2300000 -263.624 -154.417 257.356 -12.048 -313.723 63.5351 148.973 28.4234 -59.8516 PRESSAVG: 2300000 -3.8042 -16.5868 7.94368 -16.5869 -4.30136 -3.83171 7.9437 -3.83173 1.18278 GPRESSAVG: 2300000 -3.77177 -16.9996 8.244 -16.8319 -4.55629 -4.13562 7.64745 -3.65894 1.52341 TIMING: 2300000 CPU: 5999.51, 0.00259261/step Wall: 5999.51, 0.00259261/step, 5.5453 hours remaining, 208.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2300000 605.3304 1768.3501 1715.4703 98.7198 -211961.3756 17926.7570 0.0000 0.0000 34501.6787 -155345.0692 299.2164 -189846.7480 -155243.2902 298.5844 -241.3882 -212.3994 563950.0328 -2.3076 -2.2682 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2300000 LDB: ============= START OF LOAD BALANCING ============== 6003.44 LDB: ============== END OF LOAD BALANCING =============== 6003.44 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6003.44 LDB: ============= START OF LOAD BALANCING ============== 6003.7 LDB: Largest compute 5840 load 0.029726 is 24.8% of average load 0.119646 LDB: Average compute 0.001350 is 1.1% of average load 0.119646 LDB: TIME 6003.7 LOAD: AVG 0.119646 MAX 0.160086 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.012 MB LDB: TIME 6003.7 LOAD: AVG 0.119646 MAX 0.160086 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.07 MB LDB: TIME 6003.7 LOAD: AVG 0.119646 MAX 0.160086 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.07 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6003.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6003.71 PRESSURE: 2301000 -138.772 22.9988 3.30355 22.9976 178.815 -50.8894 3.30242 -50.8889 -253.444 GPRESSURE: 2301000 -149.154 55.0557 51.2355 16.0996 151.744 -14.8916 -64.5461 -120.55 -140.021 PRESSAVG: 2301000 -18.5109 27.0712 -26.1231 27.0712 20.9554 5.14011 -26.123 5.14014 11.6379 GPRESSAVG: 2301000 -18.4101 27.1951 -26.642 26.8789 20.9647 5.30499 -25.9741 5.08888 11.3275 TIMING: 2301000 CPU: 6002.11, 0.00259727/step Wall: 6002.11, 0.00259727/step, 5.55454 hours remaining, 208.679688 MB of memory in use. ENERGY: 2301000 620.2739 1777.5395 1738.8863 95.5565 -212145.1933 18181.8106 0.0000 0.0000 34564.7966 -155166.3298 299.7638 -189731.1264 -155069.0349 299.6093 -71.1337 -45.8105 562695.9070 4.6941 4.6274 PRESSURE: 2302000 -32.7025 -51.337 -89.6717 -51.3367 -2.15695 73.273 -89.6711 73.2742 -38.8578 GPRESSURE: 2302000 -32.5206 -13.6545 -137.67 -39.6644 30.7854 133.326 -26.8632 41.7343 20.1209 PRESSAVG: 2302000 13.151 1.91741 26.7077 1.9174 -3.74545 2.77152 26.7078 2.77158 -18.5089 GPRESSAVG: 2302000 12.7973 2.17128 26.3492 1.94719 -3.6344 3.19483 26.7876 2.44745 -18.5263 TIMING: 2302000 CPU: 6004.69, 0.00258218/step Wall: 6004.69, 0.00258218/step, 5.52156 hours remaining, 208.679688 MB of memory in use. ENERGY: 2302000 593.0872 1805.9165 1733.0811 112.6600 -212603.7540 18381.9175 0.0000 0.0000 34291.7948 -155685.2969 297.3962 -189977.0917 -155592.4143 299.2793 -24.5724 6.1286 562025.9908 -3.0345 -3.1211 PRESSURE: 2303000 24.7287 -170.231 75.159 -170.231 73.8 106.409 75.158 106.409 58.3433 GPRESSURE: 2303000 92.6087 -159.317 2.92764 -219.252 82.0478 138.92 211.232 129.946 90.8803 PRESSAVG: 2303000 -19.4593 -56.2959 1.98504 -56.2959 17.9585 26.7624 1.98506 26.7624 -16.9719 GPRESSAVG: 2303000 -19.4632 -55.886 2.5553 -56.5744 17.8499 26.4437 1.69804 26.5214 -17.0388 TIMING: 2303000 CPU: 6007.27, 0.00258136/step Wall: 6007.27, 0.00258136/step, 5.5191 hours remaining, 208.679688 MB of memory in use. ENERGY: 2303000 664.9942 1750.3282 1741.7945 101.9407 -212467.1952 18324.0978 0.0000 0.0000 34497.6952 -155386.3445 299.1819 -189884.0397 -155296.2176 298.8544 52.2907 88.5123 560085.5817 -6.1576 -6.2174 PRESSURE: 2304000 21.3194 10.6112 53.4737 10.6105 -84.6538 -6.28273 53.474 -6.28051 -86.4452 GPRESSURE: 2304000 77.879 -26.7217 35.0482 49.8751 -19.3946 -5.64269 122.604 -69.0125 -101.593 PRESSAVG: 2304000 9.44114 12.3976 -11.9844 12.3976 6.20807 22.7855 -11.9844 22.7855 -7.32053 GPRESSAVG: 2304000 9.25097 12.4037 -12.5725 12.7111 6.2657 22.4935 -11.5664 22.7105 -7.38883 TIMING: 2304000 CPU: 6009.85, 0.00258295/step Wall: 6009.85, 0.00258295/step, 5.52177 hours remaining, 208.679688 MB of memory in use. ENERGY: 2304000 553.9572 1742.6613 1722.1159 100.9406 -212087.6150 18051.7458 0.0000 0.0000 34405.9280 -155510.2663 298.3860 -189916.1942 -155409.3425 299.2204 -49.9265 -14.3694 561801.9890 2.7762 2.7093 LDB: ============= START OF LOAD BALANCING ============== 6013.78 LDB: ============== END OF LOAD BALANCING =============== 6013.78 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6013.79 LDB: ============= START OF LOAD BALANCING ============== 6014.04 LDB: Largest compute 5840 load 0.028593 is 23.9% of average load 0.119623 LDB: Average compute 0.001342 is 1.1% of average load 0.119623 LDB: TIME 6014.05 LOAD: AVG 0.119623 MAX 0.161186 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.121 MB LDB: TIME 6014.05 LOAD: AVG 0.119623 MAX 0.161186 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.324 MB LDB: TIME 6014.05 LOAD: AVG 0.119623 MAX 0.161186 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.324 MB LDB: ============== END OF LOAD BALANCING =============== 6014.05 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6014.05 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2305000 WRITING COORDINATES TO RESTART FILE AT STEP 2305000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2305000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2305000 -30.0128 -27.2035 -34.9083 -27.2035 -43.6311 -1.81463 -34.9074 -1.8147 -67.8212 GPRESSURE: 2305000 27.2184 -65.1234 -142.503 -38.8844 -29.9648 -2.35584 106.365 -20.8491 -50.1946 PRESSAVG: 2305000 34.2971 20.1346 -23.5487 20.1346 -22.4005 13.2067 -23.5488 13.2067 -11.5993 GPRESSAVG: 2305000 34.4539 19.8858 -23.6262 20.6529 -22.5636 13.3069 -23.7094 13.2016 -11.6406 TIMING: 2305000 CPU: 6012.55, 0.00269804/step Wall: 6012.55, 0.00269804/step, 5.76706 hours remaining, 207.386719 MB of memory in use. ENERGY: 2305000 589.7888 1694.4309 1713.8338 96.7480 -212607.9554 18282.7930 0.0000 0.0000 34376.9592 -155853.4016 298.1348 -190230.3608 -155759.8661 298.5040 -47.1550 -17.6470 561354.8477 0.0991 0.0832 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2305000 PRESSURE: 2306000 281.874 -109.248 -19.4801 -109.246 88.6061 -29.2498 -19.4796 -29.2508 -79.8177 GPRESSURE: 2306000 299.859 -83.1079 -34.9157 -63.7901 140.297 -191.34 0.0587465 123.97 -55.4176 PRESSAVG: 2306000 -29.9631 -6.76832 -3.10225 -6.76829 2.29041 -10.6912 -3.10225 -10.6912 31.4689 GPRESSAVG: 2306000 -30.0847 -6.74741 -3.1417 -7.09027 2.37938 -11.1642 -3.28019 -10.5983 31.3173 TIMING: 2306000 CPU: 6015.13, 0.00258304/step Wall: 6015.13, 0.00258304/step, 5.52052 hours remaining, 207.410156 MB of memory in use. ENERGY: 2306000 577.6139 1781.8318 1715.0351 94.8736 -212939.7555 18544.9382 0.0000 0.0000 34615.4114 -155610.0514 300.2028 -190225.4628 -155523.5288 298.1245 96.8876 128.2461 561946.2451 1.2654 1.2040 PRESSURE: 2307000 18.8574 21.1821 89.4101 21.183 -88.0749 47.3055 89.4104 47.3053 130.593 GPRESSURE: 2307000 47.5801 10.4653 149.528 12.7251 -31.4179 92.0166 106.97 30.853 148.955 PRESSAVG: 2307000 -26.0926 -23.0194 -32.1567 -23.0194 -3.74351 16.8034 -32.1567 16.8034 23.46 GPRESSAVG: 2307000 -26.0231 -23.0978 -31.7683 -23.0263 -3.68852 16.9941 -32.387 16.9698 23.4918 TIMING: 2307000 CPU: 6017.72, 0.00258348/step Wall: 6017.72, 0.00258348/step, 5.52076 hours remaining, 207.410156 MB of memory in use. ENERGY: 2307000 598.8134 1745.5261 1724.5787 95.6635 -212332.1065 18247.7264 0.0000 0.0000 34322.1391 -155597.6593 297.6594 -189919.7984 -155493.1415 298.2217 20.4585 55.0390 561785.2287 -2.1254 -2.0733 PRESSURE: 2308000 -92.0937 -61.5563 -86.1054 -61.5565 -52.5076 98.7904 -86.1038 98.7898 81.8325 GPRESSURE: 2308000 -67.425 70.9581 -10.7689 -152.424 -22.2532 111.072 -82.834 56.988 130.149 PRESSAVG: 2308000 11.4265 39.2204 -5.49748 39.2204 3.81727 3.44392 -5.49751 3.44393 1.74781 GPRESSAVG: 2308000 11.4151 39.3838 -5.75107 39.1269 3.61241 3.60904 -5.01398 3.55178 2.0246 TIMING: 2308000 CPU: 6020.3, 0.00258147/step Wall: 6020.3, 0.00258147/step, 5.51575 hours remaining, 207.410156 MB of memory in use. ENERGY: 2308000 609.5762 1756.6255 1697.0669 99.7780 -212737.9702 18420.2431 0.0000 0.0000 34497.9913 -155656.6893 299.1845 -190154.6806 -155562.9475 298.1597 -20.9230 13.4903 561921.8851 5.6639 5.6840 LDB: ============= START OF LOAD BALANCING ============== 6024.23 LDB: ============== END OF LOAD BALANCING =============== 6024.23 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6024.23 LDB: ============= START OF LOAD BALANCING ============== 6024.49 LDB: Largest compute 5840 load 0.029640 is 24.8% of average load 0.119686 LDB: Average compute 0.001343 is 1.1% of average load 0.119686 LDB: TIME 6024.49 LOAD: AVG 0.119686 MAX 0.161222 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.375 MB LDB: TIME 6024.49 LOAD: AVG 0.119686 MAX 0.161222 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.578 MB LDB: TIME 6024.49 LOAD: AVG 0.119686 MAX 0.161222 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.578 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6024.49 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6024.5 PRESSURE: 2309000 -498.508 149.702 130.197 149.702 -145.75 41.5163 130.197 41.5168 -252.49 GPRESSURE: 2309000 -482.114 183.222 143.894 -29.1185 -108.268 -4.42226 53.7414 15.3852 -221.104 PRESSAVG: 2309000 17.9148 25.0657 -26.4911 25.0657 -32.9833 -21.0855 -26.4911 -21.0855 6.2799 GPRESSAVG: 2309000 17.9391 25.3062 -26.6876 25.1395 -32.9275 -20.884 -26.4651 -20.9187 6.31416 TIMING: 2309000 CPU: 6022.89, 0.00259708/step Wall: 6022.89, 0.00259708/step, 5.54836 hours remaining, 208.750000 MB of memory in use. ENERGY: 2309000 630.2912 1743.5769 1739.2120 90.8501 -212305.9755 18026.1320 0.0000 0.0000 34508.4989 -155567.4144 299.2756 -190075.9132 -155473.0916 298.3091 -298.9161 -270.4955 561272.9188 -2.9295 -2.8914 PRESSURE: 2310000 20.2556 -244.164 98.946 -244.164 -199.269 78.3865 98.9456 78.387 -38.1552 GPRESSURE: 2310000 83.5467 -214.363 137.691 -235.219 -181.152 9.35329 20.7902 64.8995 -25.0551 PRESSAVG: 2310000 -2.53711 -21.2135 16.825 -21.2135 9.8344 -24.2748 16.825 -24.2748 3.53602 GPRESSAVG: 2310000 -2.54423 -21.0507 16.6696 -21.4922 10.1338 -23.9791 16.4124 -24.4971 3.6326 TIMING: 2310000 CPU: 6025.48, 0.00259003/step Wall: 6025.48, 0.00259003/step, 5.5326 hours remaining, 209.000000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2310000 588.7534 1824.0590 1724.7179 120.8108 -212538.5725 18267.1658 0.0000 0.0000 34618.9941 -155394.0715 300.2339 -190013.0656 -155292.4256 298.8562 -72.3895 -40.8868 562545.3867 3.6111 3.7407 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2310000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2310000 WRITING COORDINATES TO RESTART FILE AT STEP 2310000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2310000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2311000 397.488 19.5995 -24.8703 19.6003 -210.651 10.5377 -24.8697 10.5385 18.4683 GPRESSURE: 2311000 382.776 1.38427 -45.541 40.3832 -144.164 73.0322 -28.3563 -123.634 70.8267 PRESSAVG: 2311000 -19.109 10.5724 -8.14331 10.5723 14.2442 -19.0553 -8.14332 -19.0553 -2.98457 GPRESSAVG: 2311000 -19.1238 10.1065 -7.88685 11.0083 14.3629 -19.2544 -7.83962 -18.7337 -3.08348 TIMING: 2311000 CPU: 6028.1, 0.00261868/step Wall: 6028.1, 0.00261868/step, 5.59306 hours remaining, 209.125000 MB of memory in use. ENERGY: 2311000 560.2928 1739.8501 1706.4989 89.9122 -212674.7412 18604.2934 0.0000 0.0000 34548.5553 -155425.3383 299.6230 -189973.8936 -155337.8445 298.6438 68.4350 103.1462 562135.9015 -2.6165 -2.6148 PRESSURE: 2312000 -65.2434 140.54 -71.226 140.541 -106.156 -16.56 -71.2254 -16.5588 -14.1738 GPRESSURE: 2312000 -46.7773 177.865 -34.943 134.855 -7.96754 121.631 -88.1037 -96.5149 -33.0796 PRESSAVG: 2312000 26.6535 5.59071 -8.17928 5.59076 1.09794 -4.49209 -8.17929 -4.49202 -45.0009 GPRESSAVG: 2312000 26.5438 5.87916 -8.56049 5.12993 1.04506 -4.19406 -8.30038 -4.71771 -45.0387 TIMING: 2312000 CPU: 6030.69, 0.00258252/step Wall: 6030.69, 0.00258252/step, 5.51511 hours remaining, 209.125000 MB of memory in use. ENERGY: 2312000 595.7819 1871.9634 1701.2830 99.3015 -212649.3875 18334.4701 0.0000 0.0000 34449.5077 -155597.0799 298.7640 -190046.5876 -155501.8403 299.1345 -61.8576 -29.2748 564474.7308 -5.7498 -5.8166 LDB: ============= START OF LOAD BALANCING ============== 6034.61 LDB: ============== END OF LOAD BALANCING =============== 6034.61 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6034.62 LDB: ============= START OF LOAD BALANCING ============== 6034.87 LDB: Largest compute 5840 load 0.028199 is 23.6% of average load 0.119657 LDB: Average compute 0.001341 is 1.1% of average load 0.119657 LDB: TIME 6034.88 LOAD: AVG 0.119657 MAX 0.160882 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.535 MB LDB: TIME 6034.88 LOAD: AVG 0.119657 MAX 0.160882 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.648 MB LDB: TIME 6034.88 LOAD: AVG 0.119657 MAX 0.160882 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.648 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6034.88 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6034.88 PRESSURE: 2313000 -26.4539 73.8534 -62.1673 73.8539 -427.967 211.836 -62.1669 211.837 -10.5355 GPRESSURE: 2313000 -19.9301 98.3072 -163.701 103.627 -340.377 194.717 43.5033 226.013 -7.98366 PRESSAVG: 2313000 6.41731 16.5558 -51.1908 16.5557 -4.97256 8.94832 -51.1908 8.94831 -3.49872 GPRESSAVG: 2313000 6.38515 16.4358 -51.0949 16.8348 -5.00248 8.87162 -51.1378 9.00157 -3.32487 TIMING: 2313000 CPU: 6033.28, 0.00259512/step Wall: 6033.28, 0.00259512/step, 5.5413 hours remaining, 208.250000 MB of memory in use. ENERGY: 2313000 586.1252 1887.1943 1697.8247 102.8802 -212353.1179 18017.4865 0.0000 0.0000 34467.3856 -155594.2215 298.9190 -190061.6070 -155499.4405 298.9272 -154.9853 -122.7637 561122.1483 -0.6847 -0.6474 PRESSURE: 2314000 -125.483 79.5841 51.5718 79.5835 -73.5918 96.5555 51.5719 96.5558 273.914 GPRESSURE: 2314000 -82.2774 168.715 7.49496 48.2781 -26.4496 60.1005 58.8546 91.7495 277.031 PRESSAVG: 2314000 -12.2745 -7.7513 -6.35138 -7.75126 13.5855 -11.4022 -6.35136 -11.4022 5.35427 GPRESSAVG: 2314000 -12.2903 -7.34604 -6.31006 -7.83269 13.4887 -11.521 -6.41297 -11.7603 5.20634 TIMING: 2314000 CPU: 6035.86, 0.00258032/step Wall: 6035.86, 0.00258032/step, 5.50899 hours remaining, 208.523438 MB of memory in use. ENERGY: 2314000 633.9216 1841.2019 1724.8375 102.2025 -213212.1690 18547.7822 0.0000 0.0000 34543.8293 -155818.3940 299.5820 -190362.2233 -155724.6440 298.5378 24.9465 56.1014 560853.6655 2.2217 2.1349 PRESSURE: 2315000 -59.6606 -26.4488 -120.584 -26.4482 149.98 -135.207 -120.584 -135.206 81.9972 GPRESSURE: 2315000 25.268 -71.7475 -114.685 -3.03059 174.228 -122.762 -172.684 -175.333 85.638 PRESSAVG: 2315000 4.41047 -22.8917 -38.4784 -22.8917 14.6244 -14.0573 -38.4783 -14.0573 -4.04605 GPRESSAVG: 2315000 4.54842 -23.0925 -38.3169 -22.9475 14.4383 -13.9385 -38.8929 -14.1643 -3.92831 TIMING: 2315000 CPU: 6038.44, 0.00257635/step Wall: 6038.44, 0.00257635/step, 5.4998 hours remaining, 208.523438 MB of memory in use. ENERGY: 2315000 601.0370 1774.9872 1748.3537 110.9350 -212429.4381 18316.6098 0.0000 0.0000 34359.8130 -155517.7024 297.9861 -189877.5154 -155420.0716 298.4263 57.4390 95.0447 560382.4375 4.9963 5.0195 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2315000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2315000 WRITING COORDINATES TO RESTART FILE AT STEP 2315000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2315000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2316000 -76.7837 -99.2188 21.2723 -99.2186 -101.646 -33.8152 21.2732 -33.8164 80.1051 GPRESSURE: 2316000 25.4174 -56.097 -54.1657 -89.2775 -124.992 -90.6894 50.0908 33.7285 99.8721 PRESSAVG: 2316000 -33.6638 28.4822 -24.0671 28.4822 1.92874 5.05247 -24.0671 5.05249 21.8469 GPRESSAVG: 2316000 -33.7844 28.4114 -24.3543 28.9854 1.68472 5.32093 -23.6675 5.19011 22.1956 TIMING: 2316000 CPU: 6041.03, 0.0025941/step Wall: 6041.03, 0.0025941/step, 5.53696 hours remaining, 208.539062 MB of memory in use. ENERGY: 2316000 610.3176 1767.7966 1689.8860 97.1146 -212841.1048 18289.1541 0.0000 0.0000 34654.5605 -155732.2754 300.5423 -190386.8359 -155639.2488 298.7266 -32.7747 0.0993 560631.1510 -3.2961 -3.3014 LDB: ============= START OF LOAD BALANCING ============== 6044.96 LDB: ============== END OF LOAD BALANCING =============== 6044.96 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6044.96 LDB: ============= START OF LOAD BALANCING ============== 6045.22 LDB: Largest compute 5840 load 0.028895 is 24.2% of average load 0.119616 LDB: Average compute 0.001350 is 1.1% of average load 0.119616 LDB: TIME 6045.22 LOAD: AVG 0.119616 MAX 0.162394 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.836 MB LDB: TIME 6045.22 LOAD: AVG 0.119616 MAX 0.162394 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.043 MB LDB: TIME 6045.22 LOAD: AVG 0.119616 MAX 0.162394 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.043 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6045.22 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6045.23 PRESSURE: 2317000 -167.153 -258.934 105.994 -258.934 42.1477 -139.948 105.994 -139.948 -25.1851 GPRESSURE: 2317000 -121.679 -263.486 113.212 -227.298 50.572 -60.1828 87.3252 -114.101 14.1925 PRESSAVG: 2317000 12.7141 24.6023 -6.20956 24.6023 20.9746 -17.788 -6.20958 -17.788 -0.525005 GPRESSAVG: 2317000 12.4733 24.8841 -6.25826 24.1356 21.2755 -17.688 -6.37546 -17.8587 -0.73155 TIMING: 2317000 CPU: 6043.62, 0.00259048/step Wall: 6043.62, 0.00259048/step, 5.52851 hours remaining, 208.210938 MB of memory in use. ENERGY: 2317000 604.0499 1730.5434 1730.9260 96.1234 -212225.2602 18245.9585 0.0000 0.0000 34367.9915 -155449.6675 298.0570 -189817.6590 -155364.2847 299.3246 -50.0635 -18.9714 561454.6454 11.0545 11.0058 PRESSURE: 2318000 -154.881 -18.2955 -65.3196 -18.295 -176.409 193.179 -65.3186 193.18 -292.535 GPRESSURE: 2318000 -179.868 -2.30798 -18.8943 -105.766 -134.516 227.822 -91.975 128.401 -215.767 PRESSAVG: 2318000 23.8887 -27.9338 -8.46707 -27.9338 -36.9238 1.07673 -8.46707 1.07671 4.25603 GPRESSAVG: 2318000 24.2284 -28.1949 -8.58492 -27.8904 -37.1933 0.93417 -8.3756 1.14452 4.24713 TIMING: 2318000 CPU: 6046.21, 0.00258406/step Wall: 6046.21, 0.00258406/step, 5.51411 hours remaining, 208.281250 MB of memory in use. ENERGY: 2318000 615.9721 1756.0023 1724.3705 92.4467 -212613.4472 18203.2755 0.0000 0.0000 34045.2458 -156176.1343 295.2580 -190221.3800 -156094.0565 298.3591 -207.9420 -176.7168 561233.3342 -2.9263 -2.9059 PRESSURE: 2319000 -157.892 -69.0533 53.8171 -69.0534 -183.505 60.3775 53.8167 60.3764 -174.057 GPRESSURE: 2319000 -93.9215 -84.0315 -78.7501 -32.5509 -125.586 89.1952 131.977 31.369 -195.262 PRESSAVG: 2319000 -17.2245 -12.0141 34.4319 -12.0141 41.5074 -42.1795 34.4319 -42.1795 -13.5066 GPRESSAVG: 2319000 -17.4286 -11.9328 34.9692 -12.1382 41.2425 -42.1162 33.8694 -42.1438 -13.531 TIMING: 2319000 CPU: 6048.79, 0.00258243/step Wall: 6048.79, 0.00258243/step, 5.50989 hours remaining, 208.281250 MB of memory in use. ENERGY: 2319000 599.8552 1725.0224 1713.1449 93.1465 -212310.2006 18109.3134 0.0000 0.0000 34449.8809 -155619.8372 298.7672 -190069.7181 -155521.8274 297.6963 -171.8179 -138.2568 562993.4802 3.5921 3.4276 PRESSURE: 2320000 21.8658 -1.0333 -112.147 -1.03295 -480.404 103.438 -112.147 103.439 -294.074 GPRESSURE: 2320000 38.1382 22.7091 -47.123 -34.2579 -469.336 104.951 -10.1499 117.149 -222.739 PRESSAVG: 2320000 30.4178 -12.8601 11.8267 -12.8601 -1.6056 -13.9437 11.8267 -13.9437 -23.3088 GPRESSAVG: 2320000 30.5407 -12.9387 11.825 -13.0401 -1.60813 -13.9232 12.1439 -14.0833 -23.523 TIMING: 2320000 CPU: 6051.37, 0.00257852/step Wall: 6051.37, 0.00257852/step, 5.50084 hours remaining, 208.281250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2320000 604.5531 1749.6180 1703.0739 86.8791 -211798.9507 17891.8788 0.0000 0.0000 34586.0181 -155176.9299 299.9479 -189762.9480 -155081.2657 299.1806 -250.8707 -217.9787 563143.6373 1.8345 1.8032 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2320000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2320000 WRITING COORDINATES TO RESTART FILE AT STEP 2320000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2320000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 6055.39 LDB: ============== END OF LOAD BALANCING =============== 6055.39 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6055.39 LDB: ============= START OF LOAD BALANCING ============== 6055.65 LDB: Largest compute 5840 load 0.028164 is 23.5% of average load 0.119610 LDB: Average compute 0.001346 is 1.1% of average load 0.119610 LDB: TIME 6055.66 LOAD: AVG 0.11961 MAX 0.161981 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.777 MB LDB: TIME 6055.66 LOAD: AVG 0.11961 MAX 0.161981 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.98 MB LDB: TIME 6055.66 LOAD: AVG 0.11961 MAX 0.161981 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.98 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6055.66 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6055.66 PRESSURE: 2321000 -127.911 59.6227 23.2004 59.6233 -163.916 63.11 23.201 63.109 6.16947 GPRESSURE: 2321000 -111.1 70.1293 -65.1407 49.4385 -109.903 74.3238 1.75484 36.8422 27.291 PRESSAVG: 2321000 -14.8034 -3.49849 -36.5739 -3.49849 12.3977 6.45644 -36.5738 6.4564 11.5325 GPRESSAVG: 2321000 -14.8699 -3.47788 -36.5443 -3.42551 12.4499 6.70351 -36.3491 6.76256 11.3931 TIMING: 2321000 CPU: 6054.06, 0.00268859/step Wall: 6054.06, 0.00268859/step, 5.73491 hours remaining, 209.429688 MB of memory in use. ENERGY: 2321000 618.7499 1822.6858 1714.2192 104.4771 -212151.7846 18120.9542 0.0000 0.0000 34424.5539 -155346.1447 298.5476 -189770.6985 -155260.2991 299.6868 -95.2190 -64.5709 561385.5634 3.0423 2.9910 PRESSURE: 2322000 -221.35 -19.9633 74.124 -19.9643 -25.5781 -24.2034 74.1242 -24.2043 17.8744 GPRESSURE: 2322000 -194.915 21.1423 40.1429 -43.8131 63.4169 9.79505 110.448 33.8721 7.60246 PRESSAVG: 2322000 -14.8443 25.0152 -2.765 25.0152 4.95433 4.1703 -2.76497 4.17031 2.6691 GPRESSAVG: 2322000 -14.8115 25.2494 -3.12912 24.7771 5.02744 3.71896 -2.97738 4.35611 2.74895 TIMING: 2322000 CPU: 6056.63, 0.00257657/step Wall: 6056.63, 0.00257657/step, 5.49526 hours remaining, 209.429688 MB of memory in use. ENERGY: 2322000 639.5199 1819.1631 1680.2225 99.5141 -212362.5190 18266.9005 0.0000 0.0000 34395.5736 -155461.6253 298.2963 -189857.1990 -155374.5668 299.0873 -76.3514 -41.2986 561994.8483 -2.4070 -2.3451 PRESSURE: 2323000 13.7233 -28.1309 52.6659 -28.1306 -226.195 46.9764 52.6653 46.9764 15.4499 GPRESSURE: 2323000 34.1805 18.4653 -57.6425 13.3358 -179.901 148.73 38.3744 51.7094 47.9029 PRESSAVG: 2323000 -27.488 12.6552 19.8981 12.6552 4.96123 -18.9203 19.8981 -18.9203 13.0685 GPRESSAVG: 2323000 -27.3859 12.6219 20.152 12.9111 5.11211 -18.4566 19.6933 -19.4346 12.9811 TIMING: 2323000 CPU: 6059.21, 0.0025794/step Wall: 6059.21, 0.0025794/step, 5.50058 hours remaining, 209.449219 MB of memory in use. ENERGY: 2323000 600.9049 1838.5593 1708.3156 106.1598 -212452.4327 18077.6334 0.0000 0.0000 34544.2623 -155576.5973 299.5858 -190120.8596 -155488.3103 298.8481 -65.6739 -32.6057 560768.1597 -3.1527 -3.0976 PRESSURE: 2324000 -150.729 -166.982 -158.084 -166.983 63.2173 83.1215 -158.084 83.1226 -228.861 GPRESSURE: 2324000 -139.034 -185.372 -92.7908 -191.463 40.9085 87.0853 -110.215 103.803 -129.687 PRESSAVG: 2324000 8.23367 28.2048 15.757 28.2048 32.5672 4.02192 15.7569 4.02192 -43.9607 GPRESSAVG: 2324000 8.11109 27.7449 15.235 28.2816 32.289 3.64679 16.3517 4.83199 -43.7061 TIMING: 2324000 CPU: 6061.78, 0.002568/step Wall: 6061.78, 0.002568/step, 5.47554 hours remaining, 209.449219 MB of memory in use. ENERGY: 2324000 602.7088 1761.6013 1715.2992 101.7318 -212021.3394 18039.5015 0.0000 0.0000 34469.4688 -155331.0280 298.9371 -189800.4968 -155234.2020 298.8078 -105.4576 -75.9376 562583.7894 -1.0533 -1.1020 LDB: ============= START OF LOAD BALANCING ============== 6065.71 LDB: ============== END OF LOAD BALANCING =============== 6065.71 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6065.71 LDB: ============= START OF LOAD BALANCING ============== 6065.97 LDB: Largest compute 5840 load 0.029749 is 24.9% of average load 0.119678 LDB: Average compute 0.001346 is 1.1% of average load 0.119678 LDB: TIME 6065.97 LOAD: AVG 0.119678 MAX 0.160321 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.211 MB LDB: TIME 6065.97 LOAD: AVG 0.119678 MAX 0.160321 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.418 MB LDB: TIME 6065.97 LOAD: AVG 0.119678 MAX 0.160321 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.418 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6065.97 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6065.98 PRESSURE: 2325000 74.3853 -36.5325 -47.2792 -36.5334 255.646 -47.4471 -47.2798 -47.4462 25.7257 GPRESSURE: 2325000 91.1591 -75.1219 -27.0348 0.0999924 256.197 -3.74858 -39.0452 -42.4862 114.614 PRESSAVG: 2325000 10.7504 -3.00765 -9.40888 -3.0077 29.096 15.0513 -9.40886 15.0513 -26.2518 GPRESSAVG: 2325000 10.855 -2.95949 -9.32728 -2.97148 28.9839 15.2714 -10.1528 14.5092 -26.1946 TIMING: 2325000 CPU: 6064.37, 0.00259308/step Wall: 6064.37, 0.00259308/step, 5.5283 hours remaining, 206.929688 MB of memory in use. ENERGY: 2325000 598.1510 1780.6471 1715.7855 107.9375 -212617.6697 18568.3379 0.0000 0.0000 34562.3886 -155284.4222 299.7430 -189846.8108 -155191.0382 299.2272 118.5857 153.9901 560975.7237 4.5315 4.5481 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2325000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2325000 WRITING COORDINATES TO RESTART FILE AT STEP 2325000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2325000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2326000 133.566 135.43 158.82 135.43 444.237 -120.359 158.82 -120.36 432.495 GPRESSURE: 2326000 138.109 200.802 125.913 94.7258 499.289 -120.572 127.55 -223.157 468.563 PRESSAVG: 2326000 -11.2758 -7.26066 -22.8297 -7.26065 1.7228 -22.2469 -22.8297 -22.2469 10.1634 GPRESSAVG: 2326000 -11.3019 -7.34333 -22.4459 -7.59474 1.80349 -22.229 -22.4674 -22.201 10.026 TIMING: 2326000 CPU: 6068.92, 0.00454425/step Wall: 6068.92, 0.00454425/step, 9.68682 hours remaining, 207.039062 MB of memory in use. ENERGY: 2326000 610.9232 1779.5914 1703.6479 104.8159 -212684.1332 18641.2701 0.0000 0.0000 34782.8115 -155061.0732 301.6546 -189843.8847 -154967.6647 299.4348 336.7662 368.6538 560078.9876 0.2035 0.1759 PRESSURE: 2327000 -302.79 -185.561 12.5336 -185.562 -286.886 38.0643 12.5344 38.0645 -393.55 GPRESSURE: 2327000 -267.808 -173.903 -1.66506 -205.289 -289.465 118.762 -42.1669 70.2841 -326.072 PRESSAVG: 2327000 37.3696 13.4591 23.2703 13.4591 -23.3696 -30.6139 23.2703 -30.6138 -3.43844 GPRESSAVG: 2327000 37.2401 13.3654 22.6388 13.379 -23.4075 -30.8233 23.391 -30.7778 -3.35923 TIMING: 2327000 CPU: 6071.49, 0.00257655/step Wall: 6071.49, 0.00257655/step, 5.49162 hours remaining, 207.039062 MB of memory in use. ENERGY: 2327000 619.1153 1784.1495 1714.9752 98.6418 -211452.4851 17562.2465 0.0000 0.0000 34581.2587 -155092.0982 299.9066 -189673.3569 -155002.7064 299.6433 -327.7419 -294.4485 562965.4598 3.5205 3.4911 PRESSURE: 2328000 -200.89 43.75 -83.7091 43.7498 -185.3 -69.7756 -83.7094 -69.7759 -90.204 GPRESSURE: 2328000 -127.65 72.3182 -122.748 -2.89319 -160.647 -77.0445 -99.6487 -56.1368 -94.6011 PRESSAVG: 2328000 10.9055 11.8992 27.3303 11.8992 -17.1979 -10.5244 27.3303 -10.5244 1.36181 GPRESSAVG: 2328000 10.652 12.2746 27.4872 11.84 -17.0015 -10.2898 27.39 -10.6312 1.35603 TIMING: 2328000 CPU: 6074.08, 0.00258302/step Wall: 6074.08, 0.00258302/step, 5.5047 hours remaining, 207.039062 MB of memory in use. ENERGY: 2328000 596.9485 1757.0282 1740.6710 97.5357 -211956.4066 18054.8265 0.0000 0.0000 34379.7525 -155329.6443 298.1590 -189709.3968 -155238.8131 300.1394 -158.7978 -127.6327 563103.9162 -1.6436 -1.6645 LDB: ============= START OF LOAD BALANCING ============== 6078 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 6078 LDB: =============== DONE WITH MIGRATION ================ 6078.01 LDB: ============= START OF LOAD BALANCING ============== 6078.27 LDB: Largest compute 5840 load 0.028572 is 23.9% of average load 0.119633 LDB: Average compute 0.001350 is 1.1% of average load 0.119633 LDB: TIME 6078.27 LOAD: AVG 0.119633 MAX 0.161205 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.984 MB LDB: TIME 6078.27 LOAD: AVG 0.119633 MAX 0.161205 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.188 MB LDB: TIME 6078.27 LOAD: AVG 0.119633 MAX 0.161205 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.188 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6078.27 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6078.28 PRESSURE: 2329000 54.5266 -50.501 -2.02439 -50.5008 -167.617 91.0158 -2.02526 91.0146 -6.03534 GPRESSURE: 2329000 76.2258 -18.6312 -17.8623 -39.9355 -66.4986 74.9302 30.7383 64.0677 -22.5325 PRESSAVG: 2329000 4.94794 8.37989 39.251 8.37987 -14.6681 39.3133 39.251 39.3133 5.90548 GPRESSAVG: 2329000 5.40248 8.00804 39.4795 8.744 -14.9439 39.0635 39.0998 39.1695 5.9172 TIMING: 2329000 CPU: 6076.67, 0.00258988/step Wall: 6076.67, 0.00258988/step, 5.5186 hours remaining, 208.894531 MB of memory in use. ENERGY: 2329000 633.5234 1763.9978 1748.1835 111.6146 -212293.6084 18286.8820 0.0000 0.0000 34382.5472 -155366.8599 298.1833 -189749.4072 -155270.4973 299.0280 -39.7085 -4.2685 561859.5239 -1.2716 -1.2081 PRESSURE: 2330000 -112.206 -76.1798 75.3698 -76.1806 -116.49 -69.3834 75.3699 -69.3841 -88.4965 GPRESSURE: 2330000 -78.7214 -114.607 39.726 -79.7827 -94.5103 -133.527 106.323 -56.9083 -41.0077 PRESSAVG: 2330000 22.1982 15.6974 23.9628 15.6975 -12.0062 1.33716 23.9629 1.33719 0.426616 GPRESSAVG: 2330000 22.1043 15.4781 23.742 15.7553 -11.6959 1.4545 24.3583 1.10787 0.195447 TIMING: 2330000 CPU: 6079.25, 0.00258203/step Wall: 6079.25, 0.00258203/step, 5.50117 hours remaining, 209.003906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2330000 600.9991 1823.0818 1728.2779 109.1787 -212452.9484 18276.5844 0.0000 0.0000 34651.3280 -155263.4986 300.5143 -189914.8266 -155172.8138 298.5382 -105.7308 -71.4131 562373.2150 3.5396 3.5346 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2330000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2330000 WRITING COORDINATES TO RESTART FILE AT STEP 2330000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2330000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2331000 244.241 -87.8399 18.0965 -87.8395 -216.135 9.37108 18.0965 9.37152 199.209 GPRESSURE: 2331000 279.046 -87.4593 108.136 22.2467 -229.615 32.1342 -31.597 -19.904 262.713 PRESSAVG: 2331000 -7.54058 -3.61856 31.2114 -3.61855 -15.4802 -34.598 31.2115 -34.598 37.4412 GPRESSAVG: 2331000 -7.73934 -3.53221 30.873 -3.7129 -15.6594 -34.8633 30.905 -34.5999 37.8478 TIMING: 2331000 CPU: 6081.84, 0.0025907/step Wall: 6081.84, 0.0025907/step, 5.51892 hours remaining, 209.003906 MB of memory in use. ENERGY: 2331000 623.8017 1779.0370 1722.5299 101.6168 -212491.6194 18366.9935 0.0000 0.0000 34559.0750 -155338.5655 299.7142 -189897.6405 -155246.4409 299.8546 75.7715 104.0481 560593.1785 4.8068 4.8163 PRESSURE: 2332000 -164.06 142.683 -89.4944 142.683 158.44 -43.1535 -89.495 -43.1554 305.166 GPRESSURE: 2332000 -78.5009 125.094 -101.347 144.123 135.731 -134.768 -122.694 -18.0271 329.456 PRESSAVG: 2332000 23.3555 -20.0771 10.7848 -20.0771 21.1823 -4.90177 10.7848 -4.90174 -25.301 GPRESSAVG: 2332000 23.8353 -20.1293 11.4162 -20.2757 20.9768 -4.76675 10.6776 -4.59009 -25.452 TIMING: 2332000 CPU: 6084.41, 0.00257348/step Wall: 6084.41, 0.00257348/step, 5.48151 hours remaining, 209.003906 MB of memory in use. ENERGY: 2332000 600.2731 1779.8890 1735.1634 97.8878 -212595.0058 18360.7971 0.0000 0.0000 34519.5004 -155501.4950 299.3710 -190020.9954 -155416.2439 299.0068 99.8484 128.8955 561437.8200 6.4123 6.4534 LDB: ============= START OF LOAD BALANCING ============== 6088.34 LDB: ============== END OF LOAD BALANCING =============== 6088.34 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6088.34 LDB: ============= START OF LOAD BALANCING ============== 6088.6 LDB: Largest compute 5840 load 0.029074 is 24.3% of average load 0.119664 LDB: Average compute 0.001349 is 1.1% of average load 0.119664 LDB: TIME 6088.61 LOAD: AVG 0.119664 MAX 0.162577 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.102 MB LDB: TIME 6088.61 LOAD: AVG 0.119664 MAX 0.162577 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.309 MB LDB: TIME 6088.61 LOAD: AVG 0.119664 MAX 0.162577 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.309 MB LDB: ============== END OF LOAD BALANCING =============== 6088.61 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6088.61 PRESSURE: 2333000 -67.3059 -69.2704 -104.963 -69.2715 -100.897 -123.515 -104.963 -123.514 -186.21 GPRESSURE: 2333000 -64.6791 -45.262 -29.0844 -142.972 -49.5321 -135.496 -89.6822 -86.8586 -151.179 PRESSAVG: 2333000 30.9373 -6.68529 24.5155 -6.68527 29.5698 15.9034 24.5156 15.9035 -26.2031 GPRESSAVG: 2333000 30.9038 -6.2783 24.1838 -6.90778 29.5935 15.9165 24.8825 15.8234 -25.8521 TIMING: 2333000 CPU: 6087.01, 0.0025933/step Wall: 6087.01, 0.0025933/step, 5.52301 hours remaining, 206.859375 MB of memory in use. ENERGY: 2333000 633.7828 1824.0158 1731.4976 109.1938 -212326.0705 18275.9719 0.0000 0.0000 34556.9040 -155194.7047 299.6954 -189751.6087 -155104.2254 299.0724 -118.1375 -88.4635 563144.1194 11.4347 11.5484 PRESSURE: 2334000 110.705 69.4544 192.041 69.4527 -163.635 154.012 192.042 154.012 115.895 GPRESSURE: 2334000 147.138 -24.63 164.171 98.7767 -135.84 79.4884 184.219 219.458 142.858 PRESSAVG: 2334000 9.59385 -13.2184 -17.8095 -13.2184 -4.82591 26.5012 -17.8095 26.5012 7.22873 GPRESSAVG: 2334000 9.58396 -13.3049 -17.9055 -13.1021 -4.79926 26.5628 -17.6984 26.1654 7.18234 TIMING: 2334000 CPU: 6089.58, 0.00257842/step Wall: 6089.58, 0.00257842/step, 5.49061 hours remaining, 207.148438 MB of memory in use. ENERGY: 2334000 614.7590 1819.9514 1717.7126 93.6350 -212330.0513 18361.1759 0.0000 0.0000 34520.9823 -155201.8350 299.3839 -189722.8174 -155108.6546 299.3799 20.9884 51.3857 562768.7822 3.9989 3.9890 PRESSURE: 2335000 173.433 75.2687 2.87002 75.2679 138.256 9.79755 2.86873 9.79641 194.623 GPRESSURE: 2335000 187.971 17.6085 -40.344 100.171 221.187 0.629318 62.7811 79.3492 207.241 PRESSAVG: 2335000 7.66118 15.2292 -4.5369 15.2293 1.76146 28.7335 -4.53685 28.7335 -13.3004 GPRESSAVG: 2335000 7.82657 15.2047 -4.15053 15.5069 1.73757 28.6147 -4.62897 29.1316 -13.4331 TIMING: 2335000 CPU: 6092.17, 0.00258089/step Wall: 6092.17, 0.00258089/step, 5.49514 hours remaining, 207.148438 MB of memory in use. ENERGY: 2335000 595.3302 1808.9769 1717.2328 94.3045 -212842.3163 18719.2615 0.0000 0.0000 34476.8872 -155430.3232 299.0014 -189907.2104 -155336.9154 299.7394 168.7705 205.4662 561328.2923 -1.2926 -1.2897 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2335000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2335000 WRITING COORDINATES TO RESTART FILE AT STEP 2335000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2335000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2336000 -285.863 -129.692 -68.9653 -129.691 -201.343 75.7458 -68.9643 75.7463 -249.974 GPRESSURE: 2336000 -271.705 -130.74 -56.3539 -47.8993 -142.929 6.54496 -38.1893 88.8344 -230.098 PRESSAVG: 2336000 -20.6361 -4.70943 5.4022 -4.70943 -22.1988 36.9703 5.4022 36.9703 52.961 GPRESSAVG: 2336000 -20.581 -4.31201 5.52941 -5.0829 -22.1676 36.9992 5.58343 36.716 52.5785 TIMING: 2336000 CPU: 6094.82, 0.00265023/step Wall: 6094.82, 0.00265023/step, 5.64204 hours remaining, 207.148438 MB of memory in use. ENERGY: 2336000 604.1526 1764.5896 1729.3561 91.5238 -211727.9595 17836.2899 0.0000 0.0000 34236.7439 -155465.3035 296.9188 -189702.0474 -155376.7271 298.9180 -245.7267 -214.9107 562313.9426 3.3754 3.2766 LDB: ============= START OF LOAD BALANCING ============== 6098.74 LDB: ============== END OF LOAD BALANCING =============== 6098.74 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6098.74 LDB: ============= START OF LOAD BALANCING ============== 6099 LDB: Largest compute 5840 load 0.027252 is 22.8% of average load 0.119631 LDB: Average compute 0.001342 is 1.1% of average load 0.119631 LDB: TIME 6099 LOAD: AVG 0.119631 MAX 0.162171 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.535 MB LDB: TIME 6099 LOAD: AVG 0.119631 MAX 0.162171 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.645 MB LDB: TIME 6099 LOAD: AVG 0.119631 MAX 0.162171 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.645 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6099.01 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6099.01 PRESSURE: 2337000 -217.319 16.0061 -10.1345 16.0059 -117.709 126.781 -10.1333 126.782 -195.305 GPRESSURE: 2337000 -192.993 40.6634 -29.7616 66.8817 -93.0213 126.372 24.8098 118.712 -140.224 PRESSAVG: 2337000 -14.1755 -13.1886 16.237 -13.1886 3.60811 -18.1708 16.237 -18.1708 18.0866 GPRESSAVG: 2337000 -14.3029 -13.2667 16.4101 -13.4956 3.4006 -18.0376 16.1209 -17.9458 18.4222 TIMING: 2337000 CPU: 6097.4, 0.0025872/step Wall: 6097.4, 0.0025872/step, 5.50714 hours remaining, 207.058594 MB of memory in use. ENERGY: 2337000 594.5041 1778.4876 1745.4160 114.8791 -211916.0353 18017.5243 0.0000 0.0000 34421.4711 -155243.7532 298.5208 -189665.2243 -155152.7256 299.2855 -176.7774 -142.0792 563258.4256 2.5064 2.5066 PRESSURE: 2338000 -320.485 -2.89153 41.1554 -2.89306 -133.408 -152.439 41.1567 -152.438 -318.215 GPRESSURE: 2338000 -320.763 21.5367 51.2226 -55.2886 -95.2672 -182.19 63.5103 -83.0916 -257.428 PRESSAVG: 2338000 5.10491 9.73754 21.8617 9.73752 -30.3625 21.6797 21.8617 21.6797 25.5172 GPRESSAVG: 2338000 5.15077 9.48451 21.725 10.0666 -30.4884 22.0176 21.6296 21.0814 25.6665 TIMING: 2338000 CPU: 6099.98, 0.00257239/step Wall: 6099.98, 0.00257239/step, 5.47491 hours remaining, 207.058594 MB of memory in use. ENERGY: 2338000 604.7208 1823.2465 1708.1583 108.9077 -212156.6317 17913.4177 0.0000 0.0000 34783.1813 -155214.9993 301.6578 -189998.1806 -155125.5903 300.1344 -257.3692 -224.4862 563357.9819 0.0865 0.1096 PRESSURE: 2339000 113.036 5.33668 38.1122 5.33626 -13.0581 -68.7231 38.1132 -68.7238 -275.238 GPRESSURE: 2339000 102.27 -87.9889 105.321 5.12753 30.3658 -60.0742 -11.3117 -63.1075 -214.487 PRESSAVG: 2339000 30.9175 28.0182 -5.25252 28.0183 15.878 21.8374 -5.25254 21.8373 -38.0775 GPRESSAVG: 2339000 30.8753 28.3171 -5.32321 27.5792 16.1973 21.6236 -5.28491 21.9171 -38.3461 TIMING: 2339000 CPU: 6102.55, 0.00257421/step Wall: 6102.55, 0.00257421/step, 5.47806 hours remaining, 207.058594 MB of memory in use. ENERGY: 2339000 603.5840 1769.1028 1724.8621 109.4486 -212108.5905 18047.1493 0.0000 0.0000 34798.8498 -155055.5939 301.7937 -189854.4437 -154966.0488 300.0065 -58.4202 -27.2838 561369.5742 2.9060 2.9088 PRESSURE: 2340000 -66.626 67.2798 -131.462 67.2792 -336.637 -110.947 -131.461 -110.947 -205.832 GPRESSURE: 2340000 -62.4685 40.699 -114.616 156.163 -260.35 -155.542 -162.435 -84.8255 -180.534 PRESSAVG: 2340000 44.8506 -1.04115 6.30076 -1.04117 -34.9186 10.607 6.30075 10.607 12.8965 GPRESSAVG: 2340000 44.9855 -1.28236 6.446 -0.580128 -35.0293 10.9148 6.49164 10.4559 12.9414 TIMING: 2340000 CPU: 6105.13, 0.00257788/step Wall: 6105.13, 0.00257788/step, 5.48516 hours remaining, 207.058594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2340000 613.5549 1749.0854 1706.6954 96.8569 -211869.3223 17896.6730 0.0000 0.0000 34451.6479 -155354.8087 298.7826 -189806.4566 -155260.8989 299.8982 -203.0317 -167.7840 562882.9023 7.6095 7.6325 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2340000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2340000 WRITING COORDINATES TO RESTART FILE AT STEP 2340000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2340000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 6109.09 LDB: ============== END OF LOAD BALANCING =============== 6109.09 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6109.09 LDB: ============= START OF LOAD BALANCING ============== 6109.35 LDB: Largest compute 5840 load 0.024092 is 20.1% of average load 0.119636 LDB: Average compute 0.001344 is 1.1% of average load 0.119636 LDB: TIME 6109.36 LOAD: AVG 0.119636 MAX 0.161222 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.16 MB LDB: TIME 6109.36 LOAD: AVG 0.119636 MAX 0.161222 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.164 MB LDB: TIME 6109.36 LOAD: AVG 0.119636 MAX 0.161222 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.164 MB LDB: ============== END OF LOAD BALANCING =============== 6109.36 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6109.36 PRESSURE: 2341000 -58.7154 -9.20125 48.2642 -9.20093 80.8169 -77.0349 48.2645 -77.0345 148.954 GPRESSURE: 2341000 14.8489 33.1222 82.429 -37.1953 146.315 -88.6109 24.1594 -99.017 118.534 PRESSAVG: 2341000 11.828 16.4644 -8.55537 16.4644 -31.0247 -28.5429 -8.55535 -28.5429 4.31528 GPRESSAVG: 2341000 11.4275 16.7916 -8.25273 16.1261 -30.7686 -28.9484 -8.54733 -28.4829 4.52801 TIMING: 2341000 CPU: 6107.76, 0.00262955/step Wall: 6107.76, 0.00262955/step, 5.59436 hours remaining, 207.441406 MB of memory in use. ENERGY: 2341000 630.6466 1778.2817 1728.4441 107.4928 -211946.6827 18397.3406 0.0000 0.0000 34841.3240 -154463.1529 302.1620 -189304.4769 -154381.5266 300.4514 57.0186 93.2327 563567.5672 -4.9605 -4.9377 PRESSURE: 2342000 -52.9022 150.687 -26.656 150.686 -159.569 60.2247 -26.6559 60.2236 26.4891 GPRESSURE: 2342000 -32.2389 132.731 7.96656 217.495 -141.528 40.2614 6.07359 106.787 107.903 PRESSAVG: 2342000 1.40202 0.791295 -8.177 0.791306 -12.8303 -7.78612 -8.17702 -7.78614 -3.06751 GPRESSAVG: 2342000 1.46275 0.754538 -8.33503 0.783254 -12.8709 -7.44703 -7.89319 -7.59635 -3.04315 TIMING: 2342000 CPU: 6110.34, 0.00258114/step Wall: 6110.34, 0.00258114/step, 5.49065 hours remaining, 207.566406 MB of memory in use. ENERGY: 2342000 584.1834 1814.6407 1741.3571 105.5546 -212035.9861 18235.6278 0.0000 0.0000 34981.1038 -154573.5187 303.3743 -189554.6225 -154477.4990 302.1870 -61.9941 -21.9547 562212.7936 -4.8319 -4.8171 PRESSURE: 2343000 209.611 -27.0875 196.231 -27.0884 413.509 42.4695 196.231 42.4679 8.49305 GPRESSURE: 2343000 262.627 -17.203 171.729 30.6078 432.732 36.5574 138.685 120.335 37.2598 PRESSAVG: 2343000 -34.5289 6.63616 -5.48583 6.63611 28.6866 17.1482 -5.48586 17.1482 11.6688 GPRESSAVG: 2343000 -34.7441 6.87028 -5.51241 6.57177 28.7492 17.0309 -5.7891 16.8551 11.7886 TIMING: 2343000 CPU: 6112.92, 0.00258292/step Wall: 6112.92, 0.00258292/step, 5.49373 hours remaining, 207.769531 MB of memory in use. ENERGY: 2343000 605.2074 1822.7470 1722.5664 102.7664 -212278.1916 18491.0322 0.0000 0.0000 34799.9213 -154733.9509 301.8030 -189533.8722 -154636.0127 301.3958 210.5376 244.2060 560638.6159 1.9422 1.9312 PRESSURE: 2344000 74.2455 24.3066 137.655 24.3085 59.4399 5.37299 137.655 5.37413 -167.031 GPRESSURE: 2344000 70.9799 -35.0358 194.246 151.409 133.059 -8.13607 146.634 2.37792 -135.164 PRESSAVG: 2344000 -7.79194 19.7358 -6.24339 19.7358 -7.15666 21.9378 -6.24342 21.9379 23.9816 GPRESSAVG: 2344000 -7.27777 19.5274 -6.19505 19.8042 -7.0656 22.0604 -6.14049 22.3317 23.3765 TIMING: 2344000 CPU: 6115.5, 0.00258098/step Wall: 6115.5, 0.00258098/step, 5.48889 hours remaining, 207.769531 MB of memory in use. ENERGY: 2344000 597.2140 1830.3582 1684.8087 94.3141 -211936.6035 18116.5225 0.0000 0.0000 34623.7551 -154989.6309 300.2752 -189613.3861 -154897.3167 300.6311 -11.1153 22.9580 562945.1684 3.0110 3.0111 LDB: ============= START OF LOAD BALANCING ============== 6119.43 LDB: ============== END OF LOAD BALANCING =============== 6119.43 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6119.43 LDB: ============= START OF LOAD BALANCING ============== 6119.69 LDB: Largest compute 5840 load 0.025961 is 21.7% of average load 0.119656 LDB: Average compute 0.001340 is 1.1% of average load 0.119656 LDB: TIME 6119.69 LOAD: AVG 0.119656 MAX 0.16169 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.672 MB LDB: TIME 6119.69 LOAD: AVG 0.119656 MAX 0.16169 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.676 MB LDB: TIME 6119.69 LOAD: AVG 0.119656 MAX 0.16169 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.676 MB LDB: ============== END OF LOAD BALANCING =============== 6119.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6119.7 PRESSURE: 2345000 -147.329 -128.974 -43.0518 -128.974 303.878 180.926 -43.0504 180.926 80.5035 GPRESSURE: 2345000 -98.2429 -123.723 -119.22 -103.854 345.805 195.354 1.09384 124.451 81.1199 PRESSAVG: 2345000 22.0346 0.996338 15.5582 0.996383 19.2304 22.0401 15.5582 22.0401 -28.9212 GPRESSAVG: 2345000 21.64 0.673621 15.2165 1.08684 19.1871 22.086 15.4962 22.1765 -28.2863 TIMING: 2345000 CPU: 6118.1, 0.00259772/step Wall: 6118.1, 0.00259772/step, 5.52376 hours remaining, 207.496094 MB of memory in use. ENERGY: 2345000 613.8417 1803.7772 1711.1522 100.4108 -212453.3189 18454.8913 0.0000 0.0000 34873.3934 -154895.8524 302.4402 -189769.2458 -154804.4300 300.8712 79.0174 109.5606 563645.1857 4.1146 4.1803 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2345000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2345000 WRITING COORDINATES TO RESTART FILE AT STEP 2345000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2345000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2346000 6.57471 19.9826 -111.39 19.9835 -49.3031 -146.497 -111.39 -146.497 75.4678 GPRESSURE: 2346000 -14.8845 -39.5111 -126.002 75.5884 60.6053 -141.608 -123.128 -126.533 71.701 PRESSAVG: 2346000 23.7399 1.45409 -12.9826 1.4541 -25.8557 11.5792 -12.9826 11.5792 8.406 GPRESSAVG: 2346000 23.8207 1.47893 -12.8295 1.74604 -25.7931 11.7701 -12.782 11.4658 8.35858 TIMING: 2346000 CPU: 6120.7, 0.00259716/step Wall: 6120.7, 0.00259716/step, 5.52186 hours remaining, 207.671875 MB of memory in use. ENERGY: 2346000 642.3234 1781.7353 1720.9265 110.2039 -212719.2827 18341.1914 0.0000 0.0000 34607.1462 -155515.7560 300.1311 -190122.9022 -155422.5831 299.7369 10.9132 39.1406 560478.8006 2.0967 2.1287 PRESSURE: 2347000 144.567 -40.9098 -4.15798 -40.9107 -139.305 36.9193 -4.15836 36.9184 25.8939 GPRESSURE: 2347000 109.877 -61.0068 -8.38653 -57.4674 -120.55 27.5774 -9.04411 27.1538 127.606 PRESSAVG: 2347000 -3.54697 -2.14283 -7.22582 -2.14285 30.9219 -1.90239 -7.22587 -1.90245 -21.4786 GPRESSAVG: 2347000 -3.81513 -1.94751 -6.9495 -2.81299 31.2921 -1.74752 -7.52258 -1.94934 -21.6464 TIMING: 2347000 CPU: 6123.28, 0.00258292/step Wall: 6123.28, 0.00258292/step, 5.49085 hours remaining, 207.671875 MB of memory in use. ENERGY: 2347000 615.4516 1891.7728 1704.9715 111.3158 -212467.6938 18229.4358 0.0000 0.0000 34418.6994 -155496.0469 298.4968 -189914.7463 -155400.5284 299.5191 10.3850 38.9777 561654.1204 1.9655 1.9435 PRESSURE: 2348000 -279.317 -53.1298 -57.0274 -53.1304 -156.234 -66.8617 -57.0279 -66.8624 -187.415 GPRESSURE: 2348000 -185.505 -60.6398 -37.6156 -37.752 -178.89 -58.4872 -8.88112 -40.7509 -157.105 PRESSAVG: 2348000 13.1217 9.50067 34.7415 9.5006 12.8306 -15.9654 34.7415 -15.9654 -3.62866 GPRESSAVG: 2348000 13.5294 9.66333 34.3158 9.74999 12.4463 -15.9334 35.3838 -16.1959 -3.60037 TIMING: 2348000 CPU: 6125.86, 0.00258477/step Wall: 6125.86, 0.00258477/step, 5.49407 hours remaining, 207.671875 MB of memory in use. ENERGY: 2348000 589.6969 1820.3920 1743.1677 107.3406 -212324.0241 18047.1535 0.0000 0.0000 34598.9368 -155417.3365 300.0599 -190016.2734 -155321.9106 298.9035 -207.6556 -173.8333 562536.1472 7.4412 7.4584 LDB: ============= START OF LOAD BALANCING ============== 6129.79 LDB: ============== END OF LOAD BALANCING =============== 6129.79 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6129.8 LDB: ============= START OF LOAD BALANCING ============== 6130.06 LDB: Largest compute 5840 load 0.024446 is 20.4% of average load 0.119700 LDB: Average compute 0.001340 is 1.1% of average load 0.119700 LDB: TIME 6130.06 LOAD: AVG 0.1197 MAX 0.162559 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.469 MB LDB: TIME 6130.06 LOAD: AVG 0.1197 MAX 0.162559 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.672 MB LDB: TIME 6130.06 LOAD: AVG 0.1197 MAX 0.162559 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.672 MB LDB: ============== END OF LOAD BALANCING =============== 6130.06 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6130.07 PRESSURE: 2349000 -49.9123 -158.613 120.102 -158.614 23.3449 16.0774 120.103 16.0776 -193.752 GPRESSURE: 2349000 -59.7551 -201.011 192.576 -154.675 89.5421 -10.5415 58.3312 7.58876 -153.752 PRESSAVG: 2349000 20.751 -13.5746 -26.6072 -13.5746 -19.1838 25.1046 -26.6072 25.1046 -6.02131 GPRESSAVG: 2349000 20.5007 -14.3506 -26.043 -12.9596 -19.0069 25.1133 -26.99 25.4722 -5.85224 TIMING: 2349000 CPU: 6128.46, 0.0025965/step Wall: 6128.46, 0.0025965/step, 5.51829 hours remaining, 206.988281 MB of memory in use. ENERGY: 2349000 591.4056 1771.5608 1729.0920 108.7740 -211948.0396 18069.6685 0.0000 0.0000 34443.4196 -155234.1191 298.7112 -189677.5387 -155132.7715 299.0641 -73.4398 -41.3217 562692.1939 -1.4847 -1.4528 PRESSURE: 2350000 -80.0844 -146.405 66.2175 -146.406 -71.4701 -40.1692 66.2169 -40.1699 -67.2929 GPRESSURE: 2350000 -53.9452 -63.3302 64.979 -234.478 -19.4011 -33.4013 108.72 -90.1573 -62.7366 PRESSAVG: 2350000 -12.0535 22.3268 -41.4618 22.3269 25.6454 8.44057 -41.4618 8.44059 -5.9176 GPRESSAVG: 2350000 -11.9497 22.5382 -41.8325 22.1443 25.3391 7.97197 -40.8365 9.0288 -5.84764 TIMING: 2350000 CPU: 6131.04, 0.00257698/step Wall: 6131.04, 0.00257698/step, 5.47608 hours remaining, 207.191406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2350000 618.8571 1829.2241 1699.2591 103.2499 -212637.9922 18238.6384 0.0000 0.0000 34933.9569 -155214.8067 302.9654 -190148.7636 -155116.4393 299.0845 -72.9491 -45.3609 562618.3879 2.5581 2.5139 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2350000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2350000 WRITING COORDINATES TO RESTART FILE AT STEP 2350000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2350000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2351000 155.186 -115.781 121.347 -115.782 5.38869 -19.1385 121.347 -19.138 100.796 GPRESSURE: 2351000 207.153 -144.711 129.353 -82.9863 43.5002 14.3158 105.184 -72.4968 101.447 PRESSAVG: 2351000 -1.99517 -14.1457 -4.71824 -14.1457 10.0084 4.11864 -4.71827 4.11863 -1.95334 GPRESSAVG: 2351000 -2.37127 -13.8331 -4.41222 -14.6214 10.0644 3.83908 -5.09576 3.9857 -1.76321 TIMING: 2351000 CPU: 6133.67, 0.00263298/step Wall: 6133.67, 0.00263298/step, 5.59434 hours remaining, 207.191406 MB of memory in use. ENERGY: 2351000 612.5679 1726.3801 1716.3407 108.1428 -212303.1983 18389.6527 0.0000 0.0000 34499.9462 -155250.1678 299.2014 -189750.1140 -155151.9328 299.9575 87.1238 117.3666 562694.8369 2.0200 1.9766 PRESSURE: 2352000 157.651 -124.531 43.5632 -124.531 -174.431 -10.1952 43.5631 -10.1948 24.953 GPRESSURE: 2352000 193.968 -139.462 49.5045 -151.814 -110.863 113.327 67.605 -27.8918 39.2581 PRESSAVG: 2352000 -7.72012 -11.6859 5.90057 -11.6859 2.03669 -0.739122 5.90056 -0.739089 2.23298 GPRESSAVG: 2352000 -7.47814 -11.4095 5.69644 -11.5715 2.08648 -0.295184 6.31247 -1.15924 1.76377 TIMING: 2352000 CPU: 6136.24, 0.00257309/step Wall: 6136.24, 0.00257309/step, 5.46639 hours remaining, 207.191406 MB of memory in use. ENERGY: 2352000 569.0957 1747.9061 1701.5847 117.2082 -212392.2257 18249.6072 0.0000 0.0000 34558.1107 -155448.7132 299.7059 -190006.8239 -155360.1448 298.9396 2.7242 40.7878 561434.9316 -1.1501 -1.2093 LDB: ============= START OF LOAD BALANCING ============== 6140.17 LDB: ============== END OF LOAD BALANCING =============== 6140.17 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6140.17 LDB: ============= START OF LOAD BALANCING ============== 6140.43 LDB: Largest compute 5840 load 0.025251 is 21.1% of average load 0.119734 LDB: Average compute 0.001345 is 1.1% of average load 0.119734 LDB: TIME 6140.43 LOAD: AVG 0.119734 MAX 0.160379 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.066 MB LDB: TIME 6140.43 LOAD: AVG 0.119734 MAX 0.160379 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.086 MB LDB: TIME 6140.43 LOAD: AVG 0.119734 MAX 0.160379 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.086 MB LDB: ============== END OF LOAD BALANCING =============== 6140.43 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6140.44 PRESSURE: 2353000 89.7686 29.1883 -46.887 29.1884 21.356 -54.2772 -46.8869 -54.2774 -109.452 GPRESSURE: 2353000 132.236 92.4296 -54.936 81.7303 13.1811 -124.499 46.3377 -55.2951 -38.2393 PRESSAVG: 2353000 -12.6949 -3.12413 -15.8296 -3.12409 -12.1076 -33.882 -15.8296 -33.882 18.8471 GPRESSAVG: 2353000 -12.798 -2.9067 -15.959 -3.42355 -12.251 -33.7952 -16.0634 -33.2902 19.1832 TIMING: 2353000 CPU: 6138.83, 0.00258525/step Wall: 6138.83, 0.00258525/step, 5.49151 hours remaining, 206.160156 MB of memory in use. ENERGY: 2353000 620.0529 1785.5706 1730.1600 110.6512 -212352.8763 18415.1845 0.0000 0.0000 34377.6379 -155313.6191 298.1407 -189691.2571 -155220.1474 299.5608 0.5576 35.7259 562427.5386 -1.9851 -1.9552 PRESSURE: 2354000 69.8047 110.239 -66.3651 110.24 189.287 165.133 -66.3655 165.134 119.726 GPRESSURE: 2354000 125.81 172.112 -79.7386 49.4332 200.313 141.973 -76.1944 162.038 156.578 PRESSAVG: 2354000 1.3207 31.9488 -23.3768 31.9488 -11.5606 0.647207 -23.3768 0.647238 -8.82831 GPRESSAVG: 2354000 1.31885 31.9113 -23.3041 32.0977 -11.4112 0.604006 -23.4738 0.272823 -9.06304 TIMING: 2354000 CPU: 6141.41, 0.00257808/step Wall: 6141.41, 0.00257808/step, 5.47555 hours remaining, 206.160156 MB of memory in use. ENERGY: 2354000 564.8926 1816.0780 1713.6974 109.4281 -212635.7465 18448.3874 0.0000 0.0000 34549.7714 -155433.4916 299.6335 -189983.2629 -155347.2578 299.6526 126.2724 160.9000 560541.0176 -6.3561 -6.3851 PRESSURE: 2355000 -104.146 71.3191 39.0982 71.3194 30.1775 120.914 39.0973 120.914 29.1003 GPRESSURE: 2355000 -50.8076 111.44 -72.9612 92.8823 46.9781 138.143 21.1306 152.334 61.104 PRESSAVG: 2355000 -11.5999 -1.47933 11.5094 -1.4793 -9.64898 -8.94008 11.5094 -8.9401 32.2891 GPRESSAVG: 2355000 -11.4743 -1.6969 11.3288 -1.05625 -9.94717 -8.61582 11.6249 -8.85146 32.3614 TIMING: 2355000 CPU: 6143.98, 0.00256955/step Wall: 6143.98, 0.00256955/step, 5.45672 hours remaining, 206.160156 MB of memory in use. ENERGY: 2355000 600.7379 1775.2741 1730.6384 102.4298 -212445.4464 18277.0554 0.0000 0.0000 34742.3346 -155216.9761 301.3035 -189959.3107 -155123.0410 299.2824 -14.9561 19.0915 559324.4729 3.6801 3.6466 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2355000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2355000 WRITING COORDINATES TO RESTART FILE AT STEP 2355000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2355000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2356000 57.043 100.592 121.781 100.592 208.568 -11.4237 121.781 -11.4238 -56.6487 GPRESSURE: 2356000 120.438 81.1166 140.977 145.365 218.704 -25.8687 87.3211 51.5579 -31.3541 PRESSAVG: 2356000 27.9165 13.3213 -7.42454 13.3213 -12.2215 9.32097 -7.42454 9.32099 -9.52123 GPRESSAVG: 2356000 27.9023 13.0711 -7.26776 13.4919 -11.9437 9.0107 -7.69189 9.25781 -9.71089 TIMING: 2356000 CPU: 6146.62, 0.002645/step Wall: 6146.62, 0.002645/step, 5.61622 hours remaining, 206.363281 MB of memory in use. ENERGY: 2356000 584.7447 1785.1595 1734.4229 106.2551 -212535.7295 18345.6514 0.0000 0.0000 34675.4181 -155304.0776 300.7232 -189979.4958 -155209.9431 299.1687 69.6541 102.5960 562651.8583 2.0579 2.0826 LDB: ============= START OF LOAD BALANCING ============== 6150.55 LDB: ============== END OF LOAD BALANCING =============== 6150.55 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6150.55 LDB: ============= START OF LOAD BALANCING ============== 6150.81 LDB: Largest compute 5840 load 0.025758 is 21.6% of average load 0.119480 LDB: Average compute 0.001353 is 1.1% of average load 0.119480 LDB: TIME 6150.81 LOAD: AVG 0.11948 MAX 0.163152 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.418 MB LDB: TIME 6150.81 LOAD: AVG 0.11948 MAX 0.163152 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.418 MB LDB: TIME 6150.81 LOAD: AVG 0.11948 MAX 0.163152 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.418 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6150.82 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6150.82 PRESSURE: 2357000 -126.433 53.5479 66.395 53.5474 -181.578 12.6137 66.395 12.6153 -106.89 GPRESSURE: 2357000 -91.0134 49.317 -23.265 -13.8213 -155.78 11.5707 147.093 5.73569 -65.5863 PRESSAVG: 2357000 19.6738 -19.4789 18.9724 -19.4789 -25.745 4.17296 18.9724 4.17292 9.02608 GPRESSAVG: 2357000 19.6146 -18.812 18.8591 -20.1538 -25.8611 3.74529 18.9913 4.61578 9.27472 TIMING: 2357000 CPU: 6149.21, 0.00259069/step Wall: 6149.21, 0.00259069/step, 5.50018 hours remaining, 209.050781 MB of memory in use. ENERGY: 2357000 617.1781 1798.2127 1727.3844 101.7240 -212015.9490 17880.6614 0.0000 0.0000 34181.7445 -155709.0440 296.4418 -189890.7885 -155614.2128 298.7827 -138.3004 -104.1265 560898.5134 0.9850 1.0094 PRESSURE: 2358000 233.748 -111.489 111.087 -111.49 -194.066 -20.0647 111.087 -20.0659 225.866 GPRESSURE: 2358000 291.378 -75.034 56.6544 -148.06 -187.537 -27.3085 152.523 -20.8856 254.618 PRESSAVG: 2358000 19.4171 -0.802511 -23.1592 -0.802522 -27.9114 16.2279 -23.1592 16.2278 13.0458 GPRESSAVG: 2358000 19.3489 -0.996268 -23.1366 -0.559392 -28.0859 16.8104 -23.6147 16.0362 13.0482 TIMING: 2358000 CPU: 6151.79, 0.00257298/step Wall: 6151.79, 0.00257298/step, 5.46186 hours remaining, 209.121094 MB of memory in use. ENERGY: 2358000 629.3200 1772.7030 1736.9358 98.9175 -212585.7978 18442.3109 0.0000 0.0000 34286.9704 -155618.6403 297.3544 -189905.6107 -155529.9608 298.7170 88.5161 119.4862 560851.5220 1.5171 1.4371 PRESSURE: 2359000 44.9698 152.398 4.11044 152.399 131.594 -32.2208 4.11147 -32.2188 -273.896 GPRESSURE: 2359000 74.763 158.677 -12.2268 144.798 180.251 39.6763 38.0709 -102.217 -260.805 PRESSAVG: 2359000 8.62626 33.965 -0.85391 33.965 -9.32695 37.8158 -0.853898 37.8158 0.630742 GPRESSAVG: 2359000 8.62386 33.9102 -0.664234 34.2202 -9.35294 37.5947 -0.622097 37.8897 0.450255 TIMING: 2359000 CPU: 6154.36, 0.00257755/step Wall: 6154.36, 0.00257755/step, 5.47084 hours remaining, 209.121094 MB of memory in use. ENERGY: 2359000 634.6911 1828.9472 1693.6828 95.9442 -212386.7581 18132.9103 0.0000 0.0000 34482.2466 -155518.3360 299.0479 -190000.5826 -155419.8770 298.8801 -32.4442 -1.9302 559858.7572 -0.0233 -0.0929 PRESSURE: 2360000 3.58283 100.592 -160.268 100.593 18.6025 92.8061 -160.267 92.8066 14.2804 GPRESSURE: 2360000 46.9209 52.436 -115.782 75.8964 17.7062 51.0309 -140.178 42.136 65.201 PRESSAVG: 2360000 4.01803 4.7549 8.4759 4.75491 0.238971 -17.3027 8.47588 -17.3027 -12.2428 GPRESSAVG: 2360000 4.06827 4.41822 8.03647 4.75972 0.190696 -16.8258 8.63831 -17.7762 -12.3436 TIMING: 2360000 CPU: 6156.94, 0.00258133/step Wall: 6156.94, 0.00258133/step, 5.47816 hours remaining, 209.121094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2360000 642.6233 1758.2711 1705.1537 104.0638 -212516.5625 18408.2684 0.0000 0.0000 34309.1323 -155589.0499 297.5466 -189898.1822 -155496.8530 298.7388 12.1553 43.2760 562266.1154 -2.6619 -2.6949 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2360000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2360000 WRITING COORDINATES TO RESTART FILE AT STEP 2360000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2360000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 6160.89 LDB: ============== END OF LOAD BALANCING =============== 6160.89 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6160.89 LDB: ============= START OF LOAD BALANCING ============== 6161.14 LDB: Largest compute 5840 load 0.023698 is 19.8% of average load 0.119560 LDB: Average compute 0.001347 is 1.1% of average load 0.119560 LDB: TIME 6161.15 LOAD: AVG 0.11956 MAX 0.161203 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.297 MB LDB: TIME 6161.15 LOAD: AVG 0.11956 MAX 0.161203 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.344 MB LDB: TIME 6161.15 LOAD: AVG 0.11956 MAX 0.161203 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.344 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6161.15 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6161.16 PRESSURE: 2361000 -222.645 -150.694 119.584 -150.693 -97.71 45.9332 119.584 45.933 28.73 GPRESSURE: 2361000 -153.31 -65.0244 145.803 -168.357 -86.5492 7.71738 151.239 44.595 48.2004 PRESSAVG: 2361000 -0.0494114 -17.5056 19.2951 -17.5056 -6.87148 -6.65144 19.2952 -6.65143 14.4908 GPRESSAVG: 2361000 -0.244712 -17.2672 19.5529 -17.8605 -6.59595 -6.9634 19.4823 -6.42156 14.6976 TIMING: 2361000 CPU: 6159.54, 0.0026004/step Wall: 6159.54, 0.0026004/step, 5.51791 hours remaining, 208.269531 MB of memory in use. ENERGY: 2361000 634.8973 1768.1814 1742.7524 104.7691 -211962.7067 18038.0704 0.0000 0.0000 34369.0433 -155304.9927 298.0662 -189674.0360 -155211.7875 299.1374 -97.2084 -63.8861 561276.4109 2.5233 2.6190 PRESSURE: 2362000 -230.056 -128.599 -27.0464 -128.599 50.2307 108.744 -27.046 108.742 103.959 GPRESSURE: 2362000 -143.209 -128.263 38.3212 -137.194 85.6042 124.143 20.0285 65.7553 83.235 PRESSAVG: 2362000 -4.07399 -32.6933 36.4859 -32.6933 17.6448 -0.773013 36.4859 -0.773042 -11.8523 GPRESSAVG: 2362000 -4.24064 -32.411 36.4305 -33.1422 17.6743 -0.872866 36.1611 -0.888555 -11.7002 TIMING: 2362000 CPU: 6162.11, 0.00256831/step Wall: 6162.11, 0.00256831/step, 5.4491 hours remaining, 208.429688 MB of memory in use. ENERGY: 2362000 627.9504 1832.8301 1740.8331 102.1850 -211747.1760 18115.5794 0.0000 0.0000 34504.2047 -154823.5934 299.2384 -189327.7980 -154722.6220 300.5386 -25.2885 8.5435 563097.9343 0.5729 0.5778 PRESSURE: 2363000 -147.073 -50.9874 0.391722 -50.9883 96.2478 -129.732 0.391011 -129.732 -13.0404 GPRESSURE: 2363000 -124.695 -78.0676 -45.9227 24.9311 156.449 -103.22 5.57197 -225.402 3.95411 PRESSAVG: 2363000 -3.84043 -14.4395 -15.3338 -14.4395 -17.5073 -2.35906 -15.3338 -2.35903 18.8083 GPRESSAVG: 2363000 -4.10531 -14.9211 -15.1456 -14.0537 -17.425 -2.21824 -15.5723 -2.51924 19.0704 TIMING: 2363000 CPU: 6164.68, 0.00256234/step Wall: 6164.68, 0.00256234/step, 5.43573 hours remaining, 208.429688 MB of memory in use. ENERGY: 2363000 610.1778 1766.9022 1747.8637 103.8969 -212479.1220 18441.2177 0.0000 0.0000 34762.0787 -155046.9850 301.4748 -189809.0637 -154953.5136 300.6492 -21.2885 11.9025 562494.2698 -0.8464 -0.8200 PRESSURE: 2364000 -16.5836 241.783 266.383 241.784 -100.884 106.039 266.383 106.037 -254.954 GPRESSURE: 2364000 4.73303 236.13 235.983 257.369 -42.9995 96.9639 280.04 101.886 -237.58 PRESSAVG: 2364000 -5.89594 6.99179 7.11512 6.99179 3.88413 1.52795 7.11513 1.52794 10.0357 GPRESSAVG: 2364000 -5.61848 7.24856 6.78389 7.30862 3.45436 1.61383 7.15641 1.66063 10.1343 TIMING: 2364000 CPU: 6167.24, 0.00256626/step Wall: 6167.24, 0.00256626/step, 5.44333 hours remaining, 208.429688 MB of memory in use. ENERGY: 2364000 612.7682 1798.4919 1741.8438 96.5879 -212207.3402 18135.6235 0.0000 0.0000 34494.6433 -155327.3816 299.1554 -189822.0249 -155245.3389 299.7687 -124.1405 -91.9487 561001.9490 2.6746 2.6567 LDB: ============= START OF LOAD BALANCING ============== 6171.16 LDB: ============== END OF LOAD BALANCING =============== 6171.16 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6171.17 LDB: ============= START OF LOAD BALANCING ============== 6171.42 LDB: Largest compute 5840 load 0.024548 is 20.5% of average load 0.119677 LDB: Average compute 0.001352 is 1.1% of average load 0.119677 LDB: TIME 6171.43 LOAD: AVG 0.119677 MAX 0.160487 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.129 MB LDB: TIME 6171.43 LOAD: AVG 0.119677 MAX 0.160487 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.129 MB LDB: TIME 6171.43 LOAD: AVG 0.119677 MAX 0.160487 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.129 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6171.43 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6171.43 PRESSURE: 2365000 -282.973 5.25326 12.8906 5.25394 -25.67 -174.149 12.8903 -174.149 -172.608 GPRESSURE: 2365000 -255.316 -27.3162 66.0681 -14.5156 5.55974 -159.494 -98.8785 -135.248 -136.592 PRESSAVG: 2365000 -9.10502 -3.94689 21.0695 -3.94687 -4.82171 22.7718 21.0695 22.7718 21.4703 GPRESSAVG: 2365000 -9.32508 -4.10935 21.5543 -3.92955 -4.57889 23.0715 20.8974 22.6167 21.2291 TIMING: 2365000 CPU: 6169.82, 0.0025786/step Wall: 6169.82, 0.0025786/step, 5.46878 hours remaining, 206.875000 MB of memory in use. ENERGY: 2365000 626.6752 1809.7237 1736.9437 104.3474 -212109.5037 18140.5378 0.0000 0.0000 34281.1315 -155410.1444 297.3038 -189691.2760 -155322.3265 299.2013 -160.4167 -128.7827 563731.1329 2.5145 2.4417 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2365000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2365000 WRITING COORDINATES TO RESTART FILE AT STEP 2365000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2365000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2366000 -83.3799 -102.866 52.5586 -102.867 376.909 111.828 52.5593 111.83 1.21348 GPRESSURE: 2366000 -98.0636 -174.163 69.2857 -85.7501 446.692 65.3743 -85.5172 139.913 40.933 PRESSAVG: 2366000 27.3828 -13.0406 10.9288 -13.0406 -41.8736 3.73119 10.9287 3.73121 12.4359 GPRESSAVG: 2366000 27.5241 -12.8434 10.7907 -13.0371 -42.1861 3.45788 10.7477 3.65108 12.5167 TIMING: 2366000 CPU: 6174.7, 0.00487613/step Wall: 6174.7, 0.00487613/step, 10.3401 hours remaining, 206.875000 MB of memory in use. ENERGY: 2366000 583.3302 1778.3342 1728.4287 99.5077 -212755.2372 18570.1230 0.0000 0.0000 34348.8544 -155646.6591 297.8911 -189995.5134 -155563.3613 298.5652 98.2475 129.8539 561225.6300 -0.6850 -0.7151 PRESSURE: 2367000 -348.962 -61.5545 121.512 -61.5546 -38.4954 93.7212 121.512 93.7214 -65.0556 GPRESSURE: 2367000 -319.277 -61.9639 99.5772 -84.7568 -16.8296 174.176 78.9268 6.64606 -21.3714 PRESSAVG: 2367000 -24.0136 51.3065 37.731 51.3065 12.4952 -1.61672 37.7311 -1.61674 1.4954 GPRESSAVG: 2367000 -24.161 51.2234 37.7214 51.4292 12.8307 -1.78226 37.774 -1.30593 1.33377 TIMING: 2367000 CPU: 6177.28, 0.00258086/step Wall: 6177.28, 0.00258086/step, 5.47215 hours remaining, 206.875000 MB of memory in use. ENERGY: 2367000 643.2264 1846.2637 1719.9300 97.4373 -212127.0078 18069.8424 0.0000 0.0000 34265.2737 -155485.0343 297.1662 -189750.3080 -155387.3949 298.2034 -150.8377 -119.1595 562450.9476 -3.3410 -3.3322 PRESSURE: 2368000 -33.2817 -101.373 131.817 -101.373 -33.9436 94.2492 131.818 94.248 -72.9199 GPRESSURE: 2368000 17.2251 -42.5657 136.092 -66.392 -9.56793 118.767 117.1 75.4892 -44.4034 PRESSAVG: 2368000 -8.44796 16.4607 25.8888 16.4608 -21.3031 18.9079 25.8889 18.9079 29.6911 GPRESSAVG: 2368000 -8.31756 16.7691 26.034 16.4477 -21.3679 19.104 25.7031 18.281 29.7749 TIMING: 2368000 CPU: 6179.86, 0.00258066/step Wall: 6179.86, 0.00258066/step, 5.471 hours remaining, 206.875000 MB of memory in use. ENERGY: 2368000 591.0488 1803.0214 1732.3614 89.1893 -211850.7981 18072.3208 0.0000 0.0000 34439.2594 -155123.5970 298.6751 -189562.8564 -155031.4349 299.4199 -46.7150 -12.2488 562208.7083 -0.0200 0.0298 LDB: ============= START OF LOAD BALANCING ============== 6183.78 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 6183.78 LDB: =============== DONE WITH MIGRATION ================ 6183.79 LDB: ============= START OF LOAD BALANCING ============== 6184.04 LDB: Largest compute 5840 load 0.025132 is 21.0% of average load 0.119598 LDB: Average compute 0.001344 is 1.1% of average load 0.119598 LDB: TIME 6184.05 LOAD: AVG 0.119598 MAX 0.16009 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.246 MB LDB: TIME 6184.05 LOAD: AVG 0.119598 MAX 0.16009 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.316 MB LDB: TIME 6184.05 LOAD: AVG 0.119598 MAX 0.16009 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.316 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6184.05 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6184.05 PRESSURE: 2369000 -42.5299 -160.574 81.5232 -160.574 -87.1319 12.6231 81.5232 12.6239 109.485 GPRESSURE: 2369000 0.883085 -174.917 15.0343 -135.01 -59.1177 -140.435 130.206 111.367 146.535 PRESSAVG: 2369000 9.60812 -2.91232 2.85571 -2.91234 -4.78531 -12.3615 2.85569 -12.3615 0.844086 GPRESSAVG: 2369000 9.59723 -2.90928 2.38113 -3.01928 -4.55279 -12.6559 3.17124 -11.3924 0.624709 TIMING: 2369000 CPU: 6182.45, 0.00258883/step Wall: 6182.45, 0.00258883/step, 5.48761 hours remaining, 208.980469 MB of memory in use. ENERGY: 2369000 610.5292 1772.4527 1732.7221 90.9334 -212237.1835 18326.5751 0.0000 0.0000 34551.4693 -155152.5016 299.6483 -189703.9710 -155061.2329 299.6922 -6.7255 29.4335 561563.6910 1.8890 1.8897 PRESSURE: 2370000 -30.7079 20.9307 8.02945 20.9304 42.5854 -52.634 8.03072 -52.6355 23.0915 GPRESSURE: 2370000 65.8161 56.5108 21.6045 22.5629 14.4601 -37.0863 -27.1784 -13.3155 54.6734 PRESSAVG: 2370000 17.7151 -9.2718 1.47193 -9.27182 -9.46992 9.26137 1.47195 9.26136 -10.6396 GPRESSAVG: 2370000 17.8102 -9.19256 1.97152 -8.8828 -9.70553 9.29134 1.53166 9.06935 -10.3975 TIMING: 2370000 CPU: 6185.02, 0.00257073/step Wall: 6185.02, 0.00257073/step, 5.44851 hours remaining, 209.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2370000 590.0173 1826.4109 1718.2571 101.9762 -212360.9074 18353.9192 0.0000 0.0000 34669.9553 -155100.3713 300.6758 -189770.3266 -155003.0577 299.6539 11.6563 44.9832 561592.9782 -0.7981 -0.7643 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2370000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2370000 WRITING COORDINATES TO RESTART FILE AT STEP 2370000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2370000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2371000 -141.709 -158.686 100.185 -158.688 86.5697 -86.842 100.185 -86.8407 89.3998 GPRESSURE: 2371000 -89.9805 -60.9664 66.0967 -138.609 159.873 -140.455 188.215 -37.94 83.7768 PRESSAVG: 2371000 -25.2439 17.8904 -19.6826 17.8904 -6.27791 -5.16411 -19.6826 -5.16409 22.8565 GPRESSAVG: 2371000 -25.2743 17.6306 -19.6634 17.5955 -6.16613 -4.82851 -19.9401 -5.52805 22.8137 TIMING: 2371000 CPU: 6187.63, 0.00260967/step Wall: 6187.63, 0.00260967/step, 5.53032 hours remaining, 209.183594 MB of memory in use. ENERGY: 2371000 568.0149 1868.4459 1719.5524 103.7316 -211999.4862 18118.9095 0.0000 0.0000 34618.8037 -155002.0282 300.2322 -189620.8319 -154904.9349 300.6890 11.4200 51.2232 561788.9210 -2.8884 -2.8756 PRESSURE: 2372000 -221.283 2.11189 84.5068 2.11051 -77.7343 51.0468 84.5071 51.0454 -52.8157 GPRESSURE: 2372000 -177.785 48.8552 125.245 34.2131 -83.9673 3.35655 92.2465 100.329 0.112403 PRESSAVG: 2372000 -4.1895 -14.4686 66.9112 -14.4686 16.6665 21.7762 66.9113 21.7762 -23.2659 GPRESSAVG: 2372000 -4.09388 -14.3917 66.7024 -14.4542 16.5792 21.6627 67.0461 22.2647 -23.3914 TIMING: 2372000 CPU: 6190.2, 0.00257263/step Wall: 6190.2, 0.00257263/step, 5.45112 hours remaining, 209.253906 MB of memory in use. ENERGY: 2372000 667.2855 1816.9193 1724.7174 94.4340 -211945.6962 18012.4434 0.0000 0.0000 34554.9556 -155074.9410 299.6785 -189629.8966 -154986.9181 300.0345 -117.2777 -87.2134 560576.3556 -3.5963 -3.6354 LDB: ============= START OF LOAD BALANCING ============== 6194.12 LDB: ============== END OF LOAD BALANCING =============== 6194.13 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6194.13 LDB: ============= START OF LOAD BALANCING ============== 6194.39 LDB: Largest compute 5840 load 0.026907 is 22.5% of average load 0.119622 LDB: Average compute 0.001347 is 1.1% of average load 0.119622 LDB: TIME 6194.39 LOAD: AVG 0.119622 MAX 0.161695 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.762 MB LDB: TIME 6194.39 LOAD: AVG 0.119622 MAX 0.161695 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.832 MB LDB: TIME 6194.39 LOAD: AVG 0.119622 MAX 0.161695 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.832 MB LDB: ============== END OF LOAD BALANCING =============== 6194.39 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6194.4 PRESSURE: 2373000 21.6219 76.957 85.9252 76.9561 138.882 1.5696 85.9262 1.56815 111.681 GPRESSURE: 2373000 39.218 40.4872 57.8483 118.23 138.991 -8.91904 61.3935 25.9118 196.247 PRESSAVG: 2373000 7.95204 19.2797 34.2902 19.2797 2.04615 14.139 34.2902 14.139 -3.69824 GPRESSAVG: 2373000 7.74231 19.3066 34.2831 19.6365 2.03289 14.5066 34.4076 13.9887 -3.6779 TIMING: 2373000 CPU: 6192.79, 0.0025899/step Wall: 6192.79, 0.0025899/step, 5.48699 hours remaining, 207.953125 MB of memory in use. ENERGY: 2373000 628.0999 1749.8675 1752.2634 104.2532 -212557.0498 18532.5979 0.0000 0.0000 34535.1463 -155254.8215 299.5067 -189789.9678 -155163.2614 299.9436 90.7283 124.8189 561446.4798 2.1000 2.0324 PRESSURE: 2374000 218.169 -96.5154 25.9747 -96.5151 29.0596 123.218 25.9738 123.218 -317.95 GPRESSURE: 2374000 237.377 -83.2683 18.8937 -129.553 71.3733 130.079 73.8646 139.489 -277.736 PRESSAVG: 2374000 21.9394 16.024 0.321563 16.024 10.5538 -3.74136 0.321542 -3.74142 -45.1611 GPRESSAVG: 2374000 22.0668 16.215 0.230839 15.773 10.5119 -3.95243 0.169094 -3.56776 -45.3554 TIMING: 2374000 CPU: 6195.36, 0.00257423/step Wall: 6195.36, 0.00257423/step, 5.45307 hours remaining, 208.019531 MB of memory in use. ENERGY: 2374000 611.6374 1758.2011 1721.0249 106.1966 -211982.4852 18094.5850 0.0000 0.0000 34702.6621 -154988.1782 300.9595 -189690.8403 -154895.4471 299.7707 -23.5737 10.3378 562446.4173 -4.2226 -4.2589 PRESSURE: 2375000 -115.195 -9.72513 21.4358 -9.72321 109.975 -8.3055 21.4352 -8.30539 -12.7921 GPRESSURE: 2375000 -49.6553 -19.0144 1.99501 -2.741 113.604 -1.70786 27.0221 -82.0172 24.889 PRESSAVG: 2375000 -11.5052 28.1007 -15.1429 28.1007 16.919 -13.8208 -15.1428 -13.8208 -4.81575 GPRESSAVG: 2375000 -11.6121 28.0647 -14.7508 28.4491 16.9055 -14.1441 -15.7599 -13.7098 -4.63791 TIMING: 2375000 CPU: 6197.94, 0.00257663/step Wall: 6197.94, 0.00257663/step, 5.45745 hours remaining, 208.019531 MB of memory in use. ENERGY: 2375000 616.6853 1807.4083 1710.2247 87.0294 -212240.1660 18129.5167 0.0000 0.0000 34621.0065 -155268.2951 300.2513 -189889.3016 -155175.5724 300.2102 -6.0041 29.6124 559747.4856 0.1993 0.2185 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2375000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2375000 WRITING COORDINATES TO RESTART FILE AT STEP 2375000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2375000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2376000 87.078 -6.53886 -66.8251 -6.53936 -290.061 -55.0218 -66.8243 -55.02 -161.605 GPRESSURE: 2376000 110.339 -12.2035 -49.3466 -42.3203 -271.813 -63.9282 -96.8688 -47.891 -117.381 PRESSAVG: 2376000 1.52047 1.40608 -11.2553 1.40606 -10.9295 6.32947 -11.2553 6.32945 21.7352 GPRESSAVG: 2376000 1.45221 1.59772 -11.5648 0.14313 -10.7425 6.81549 -11.0626 6.33809 21.7367 TIMING: 2376000 CPU: 6200.53, 0.00259245/step Wall: 6200.53, 0.00259245/step, 5.49022 hours remaining, 208.347656 MB of memory in use. ENERGY: 2376000 620.3940 1802.1436 1734.9335 101.0926 -212019.6898 18061.2403 0.0000 0.0000 34471.5596 -155228.3262 298.9552 -189699.8858 -155138.5813 299.6736 -121.5292 -92.9519 562796.0437 4.1087 4.1488 LDB: ============= START OF LOAD BALANCING ============== 6204.46 LDB: ============== END OF LOAD BALANCING =============== 6204.46 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6204.46 LDB: ============= START OF LOAD BALANCING ============== 6204.72 LDB: Largest compute 5840 load 0.024461 is 20.4% of average load 0.119652 LDB: Average compute 0.001349 is 1.1% of average load 0.119652 LDB: TIME 6204.73 LOAD: AVG 0.119652 MAX 0.161449 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.422 MB LDB: TIME 6204.73 LOAD: AVG 0.119652 MAX 0.161449 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.492 MB LDB: TIME 6204.73 LOAD: AVG 0.119652 MAX 0.161449 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.492 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6204.73 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6204.73 PRESSURE: 2377000 -381.122 4.47023 94.1122 4.47102 111.876 -42.073 94.1122 -42.0719 -101.542 GPRESSURE: 2377000 -280.063 97.0849 115.624 -7.33459 124.061 -13.7455 80.8458 -6.87092 -121.231 PRESSAVG: 2377000 8.51702 5.86688 5.11668 5.86692 -0.642541 -30.1353 5.11665 -30.1353 7.81328 GPRESSAVG: 2377000 8.54863 5.45072 5.0052 6.44126 -0.451112 -30.0634 5.02918 -29.9038 7.53338 TIMING: 2377000 CPU: 6203.13, 0.00259226/step Wall: 6203.13, 0.00259226/step, 5.48912 hours remaining, 207.703125 MB of memory in use. ENERGY: 2377000 615.3424 1834.4189 1733.5328 96.3200 -211803.2920 17927.1466 0.0000 0.0000 34234.8373 -155361.6940 296.9023 -189596.5313 -155275.8637 298.8735 -123.5959 -92.4108 562678.4204 5.2293 5.2103 PRESSURE: 2378000 233.852 10.6289 58.0926 10.6284 -20.119 -84.5406 58.0936 -84.5408 60.3233 GPRESSURE: 2378000 213.005 8.37278 54.1121 -69.9167 23.7539 -14.9764 83.9135 -96.0529 136.097 PRESSAVG: 2378000 -12.8841 44.657 -9.57929 44.657 -0.483084 -5.76605 -9.57927 -5.76609 12.0278 GPRESSAVG: 2378000 -12.8055 44.968 -9.11148 44.7919 -0.70608 -5.65458 -9.69697 -6.02712 12.3367 TIMING: 2378000 CPU: 6205.7, 0.00257519/step Wall: 6205.7, 0.00257519/step, 5.45224 hours remaining, 207.769531 MB of memory in use. ENERGY: 2378000 601.3598 1788.0942 1735.3367 104.2074 -212533.0393 18379.4476 0.0000 0.0000 34634.5820 -155290.0116 300.3691 -189924.5936 -155199.5704 299.1978 91.3521 124.2853 561014.3072 -0.4465 -0.3916 PRESSURE: 2379000 159.781 30.3533 41.0591 30.3534 -7.7716 87.8798 41.0597 87.8791 -295.811 GPRESSURE: 2379000 177.35 2.26737 105.235 89.4692 73.5691 25.827 77.4517 137.537 -296.583 PRESSAVG: 2379000 1.61951 -14.8696 22.2112 -14.8696 -14.2297 -21.1385 22.2112 -21.1385 -6.43522 GPRESSAVG: 2379000 1.19978 -15.0959 21.9563 -14.9994 -13.7363 -21.1777 22.1869 -21.2801 -6.57106 TIMING: 2379000 CPU: 6208.28, 0.00257696/step Wall: 6208.28, 0.00257696/step, 5.45528 hours remaining, 207.769531 MB of memory in use. ENERGY: 2379000 615.1360 1806.3054 1737.2124 94.1136 -212201.2277 18129.6793 0.0000 0.0000 34457.5918 -155361.1891 298.8341 -189818.7810 -155264.7908 299.4934 -47.9337 -15.2213 561071.0610 -6.3485 -6.3692 PRESSURE: 2380000 -65.3075 -41.7331 -2.05571 -41.7328 4.87353 -79.5686 -2.05531 -79.569 36.9295 GPRESSURE: 2380000 16.6425 -25.8378 -27.9013 -158.026 -21.9327 -50.2389 3.66333 -115.68 79.7455 PRESSAVG: 2380000 -11.9302 2.16967 -19.3461 2.16964 27.6513 11.1379 -19.3461 11.1379 -7.26406 GPRESSAVG: 2380000 -11.9361 1.71523 -19.442 2.73571 27.3734 10.9381 -19.4757 11.0509 -6.97024 TIMING: 2380000 CPU: 6210.85, 0.00257447/step Wall: 6210.85, 0.00257447/step, 5.44929 hours remaining, 207.769531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2380000 619.9318 1810.0512 1713.9441 87.3852 -212243.3569 18275.4234 0.0000 0.0000 34606.6685 -155129.9528 300.1270 -189736.6214 -155037.1746 299.5774 -7.8348 24.8184 562139.2404 2.8190 2.8224 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2380000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2380000 WRITING COORDINATES TO RESTART FILE AT STEP 2380000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2380000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 6214.86 LDB: ============== END OF LOAD BALANCING =============== 6214.86 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6214.86 LDB: ============= START OF LOAD BALANCING ============== 6215.12 LDB: Largest compute 5840 load 0.024230 is 20.3% of average load 0.119650 LDB: Average compute 0.001351 is 1.1% of average load 0.119650 LDB: TIME 6215.13 LOAD: AVG 0.11965 MAX 0.161068 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.242 MB LDB: TIME 6215.13 LOAD: AVG 0.11965 MAX 0.161068 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.242 MB LDB: TIME 6215.13 LOAD: AVG 0.11965 MAX 0.161068 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.242 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6215.13 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6215.13 PRESSURE: 2381000 -0.383337 -19.6431 23.4413 -19.6428 36.2435 18.2663 23.4409 18.2655 -0.202763 GPRESSURE: 2381000 6.70751 -72.8315 -50.2672 31.0076 61.6407 41.1275 50.1566 52.9013 67.6216 PRESSAVG: 2381000 14.229 -4.11795 4.05748 -4.11798 -13.2672 15.8579 4.05748 15.858 0.705883 GPRESSAVG: 2381000 14.3684 -3.90297 3.82174 -4.61522 -13.2946 15.7032 4.42164 16.0453 0.500345 TIMING: 2381000 CPU: 6213.52, 0.00266809/step Wall: 6213.52, 0.00266809/step, 5.64672 hours remaining, 206.527344 MB of memory in use. ENERGY: 2381000 631.6580 1810.1067 1714.2809 92.0923 -212220.0796 18356.6018 0.0000 0.0000 34568.2662 -155047.0738 299.7939 -189615.3400 -154950.6644 299.8386 11.8858 45.3233 563318.7018 0.5559 0.5247 PRESSURE: 2382000 10.8576 35.53 152.552 35.5303 -2.88416 -64.7302 152.552 -64.7305 -170.88 GPRESSURE: 2382000 23.9081 42.7367 132.202 -23.8942 32.141 -228.533 171.496 83.4484 -111.73 PRESSAVG: 2382000 35.6108 10.0194 8.12187 10.0195 -46.6195 1.4448 8.12186 1.44483 9.86658 GPRESSAVG: 2382000 35.6221 10.2377 8.14602 9.98435 -46.7911 1.52891 7.83371 1.50252 9.78655 TIMING: 2382000 CPU: 6216.1, 0.00257663/step Wall: 6216.1, 0.00257663/step, 5.45243 hours remaining, 206.875000 MB of memory in use. ENERGY: 2382000 614.6896 1748.4099 1725.8201 106.2954 -212130.9829 18133.9542 0.0000 0.0000 34553.6824 -155248.1312 299.6675 -189801.8137 -155156.1712 299.9600 -54.3022 -18.5602 561627.1275 -0.3807 -0.4608 PRESSURE: 2383000 175.966 11.6462 -21.3672 11.6468 219.207 -232.373 -21.3673 -232.374 -145.002 GPRESSURE: 2383000 184.561 -53.6655 -26.714 60.7795 235.354 -226.41 -58.0168 -223.807 -78.7215 PRESSAVG: 2383000 -5.32994 -14.0319 11.9757 -14.0319 2.03812 -12.9209 11.9756 -12.9208 9.33064 GPRESSAVG: 2383000 -5.56863 -13.7972 11.845 -14.013 2.26072 -13.5058 12.2523 -12.7368 9.32272 TIMING: 2383000 CPU: 6218.67, 0.00257134/step Wall: 6218.67, 0.00257134/step, 5.44054 hours remaining, 206.875000 MB of memory in use. ENERGY: 2383000 592.2080 1824.2911 1720.9488 102.3570 -212476.4868 18364.4402 0.0000 0.0000 34411.7560 -155460.4858 298.4366 -189872.2418 -155363.5479 299.2899 83.3904 113.7311 562131.1308 2.0129 2.0049 PRESSURE: 2384000 -150.627 -65.3608 143.029 -65.3599 161.544 -5.14244 143.027 -5.14222 -17.2389 GPRESSURE: 2384000 -122.735 -33.9431 76.0309 -120.613 203.883 62.3195 114.732 7.41995 14.4154 PRESSAVG: 2384000 -8.29793 -10.6013 10.6723 -10.6013 12.7185 4.64364 10.6723 4.64367 9.42199 GPRESSAVG: 2384000 -8.15776 -11.1581 10.8583 -10.307 12.6147 5.4432 10.4461 4.18679 9.5412 TIMING: 2384000 CPU: 6221.24, 0.00256789/step Wall: 6221.24, 0.00256789/step, 5.43251 hours remaining, 206.875000 MB of memory in use. ENERGY: 2384000 605.2488 1812.3134 1771.4184 103.4983 -212788.3677 18446.7978 0.0000 0.0000 34527.6977 -155521.3933 299.4421 -190049.0910 -155425.4611 298.7439 -2.1074 31.8544 561303.1589 4.6142 4.6660 LDB: ============= START OF LOAD BALANCING ============== 6225.16 LDB: ============== END OF LOAD BALANCING =============== 6225.16 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6225.16 LDB: ============= START OF LOAD BALANCING ============== 6225.42 LDB: Largest compute 5840 load 0.024364 is 20.4% of average load 0.119701 LDB: Average compute 0.001344 is 1.1% of average load 0.119701 LDB: TIME 6225.42 LOAD: AVG 0.119701 MAX 0.161747 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.953 MB LDB: TIME 6225.42 LOAD: AVG 0.119701 MAX 0.161747 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.156 MB LDB: TIME 6225.42 LOAD: AVG 0.119701 MAX 0.161747 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.156 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6225.42 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6225.43 PRESSURE: 2385000 168.893 -0.605752 30.9882 -0.604513 -13.5622 -13.5027 30.9875 -13.5017 43.6317 GPRESSURE: 2385000 197.234 4.58433 57.207 68.3424 -32.3561 -16.9337 52.7749 -51.357 121.072 PRESSAVG: 2385000 4.75734 52.7111 0.984511 52.7111 -15.9588 -10.9121 0.984485 -10.9121 26.8606 GPRESSAVG: 2385000 4.67769 52.7696 1.05116 52.7275 -16.0132 -10.9815 0.881302 -10.7995 27.1207 TIMING: 2385000 CPU: 6223.82, 0.00258597/step Wall: 6223.82, 0.00258597/step, 5.47004 hours remaining, 208.851562 MB of memory in use. ENERGY: 2385000 596.6710 1860.5160 1710.7982 102.7327 -212337.8659 18402.9677 0.0000 0.0000 34462.9648 -155201.2157 298.8807 -189664.1804 -155104.9237 298.8509 66.3208 95.3168 562305.2619 5.2197 5.2617 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2385000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2385000 WRITING COORDINATES TO RESTART FILE AT STEP 2385000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2385000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2386000 175.722 0.764029 39.7118 0.765347 -361.087 9.54364 39.7108 9.5426 88.7808 GPRESSURE: 2386000 205.979 101.123 10.4782 -35.9178 -303.335 -2.8124 50.7858 -13.2625 96.7489 PRESSAVG: 2386000 -15.7828 21.409 2.98222 21.409 -1.87052 13.2086 2.9822 13.2087 9.40172 GPRESSAVG: 2386000 -15.8254 21.6721 2.82789 21.3891 -1.79885 12.7497 3.34055 13.5648 9.58577 TIMING: 2386000 CPU: 6226.43, 0.002611/step Wall: 6226.43, 0.002611/step, 5.52227 hours remaining, 209.246094 MB of memory in use. ENERGY: 2386000 600.7687 1827.1362 1733.3173 115.3814 -212355.3966 18240.9096 0.0000 0.0000 34797.3905 -155040.4929 301.7810 -189837.8834 -154947.6746 299.7486 -32.1947 -0.2024 562482.4285 -2.7505 -2.6795 PRESSURE: 2387000 240.336 -209.294 2.24467 -209.295 331.799 49.3814 2.2448 49.3804 194.151 GPRESSURE: 2387000 256.582 -233.401 17.6421 -195.524 414.222 64.9174 -12.4065 1.87826 188.611 PRESSAVG: 2387000 -23.2884 -19.7013 1.66473 -19.7012 34.9091 17.8335 1.66471 17.8335 3.21388 GPRESSAVG: 2387000 -23.0062 -19.2825 1.58545 -20.0874 35.0233 18.436 1.69661 17.3723 3.10353 TIMING: 2387000 CPU: 6229.01, 0.00257624/step Wall: 6229.01, 0.00257624/step, 5.44803 hours remaining, 209.246094 MB of memory in use. ENERGY: 2387000 575.6698 1822.5614 1735.9089 98.5284 -212878.0142 18823.2949 0.0000 0.0000 34649.1758 -155172.8749 300.4956 -189822.0508 -155080.0682 299.5569 255.4287 286.4717 562288.3259 4.9449 5.0402 PRESSURE: 2388000 88.6948 189.054 14.4488 189.054 -166.823 54.0748 14.4499 54.075 102.777 GPRESSURE: 2388000 145.27 176.917 55.129 216.303 -89.9196 12.6778 -19.4203 59.2041 71.211 PRESSAVG: 2388000 -15.9096 26.3925 4.91121 26.3925 0.39576 15.0725 4.91117 15.0726 35.7074 GPRESSAVG: 2388000 -15.8424 26.088 4.98686 27.0098 0.0340371 14.929 4.92078 15.5316 35.771 TIMING: 2388000 CPU: 6231.59, 0.00258332/step Wall: 6231.59, 0.00258332/step, 5.46228 hours remaining, 209.246094 MB of memory in use. ENERGY: 2388000 590.5831 1803.6231 1757.2659 103.4815 -212896.3303 18631.3403 0.0000 0.0000 34714.7936 -155295.2427 301.0647 -190010.0363 -155194.4048 299.7507 8.2163 42.1870 563843.0917 6.7312 6.6542 LDB: ============= START OF LOAD BALANCING ============== 6235.52 LDB: ============== END OF LOAD BALANCING =============== 6235.52 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6235.52 LDB: ============= START OF LOAD BALANCING ============== 6235.78 LDB: Largest compute 5840 load 0.026276 is 22.0% of average load 0.119538 LDB: Average compute 0.001345 is 1.1% of average load 0.119538 LDB: TIME 6235.78 LOAD: AVG 0.119538 MAX 0.16154 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.082 MB LDB: TIME 6235.78 LOAD: AVG 0.119538 MAX 0.16154 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.086 MB LDB: TIME 6235.78 LOAD: AVG 0.119538 MAX 0.16154 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.086 MB LDB: ============== END OF LOAD BALANCING =============== 6235.79 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6235.79 PRESSURE: 2389000 -207.741 61.5992 -84.4437 61.5998 -139.724 -78.9429 -84.4438 -78.9452 103.48 GPRESSURE: 2389000 -182.603 62.1204 -65.9548 13.907 -133.871 -66.8901 -90.4324 -127.607 170.585 PRESSAVG: 2389000 36.5644 31.5044 -6.2637 31.5045 -27.1904 -19.8842 -6.26371 -19.8842 -20.9349 GPRESSAVG: 2389000 36.3764 31.2804 -6.29671 31.3972 -27.054 -19.6822 -6.53081 -20.249 -20.9151 TIMING: 2389000 CPU: 6234.18, 0.00258938/step Wall: 6234.18, 0.00258938/step, 5.47437 hours remaining, 207.445312 MB of memory in use. ENERGY: 2389000 632.0465 1860.8850 1730.7204 99.2011 -211918.3904 18208.9422 0.0000 0.0000 34261.8878 -155124.7074 297.1369 -189386.5952 -155030.4289 299.9335 -81.3284 -48.6300 561852.0194 -3.8536 -3.8642 PRESSURE: 2390000 -7.01444 -220.797 14.7639 -220.797 126.791 -46.4836 14.7639 -46.4835 25.5357 GPRESSURE: 2390000 16.2399 -110.879 6.73621 -198.462 192.431 41.2995 31.5038 -97.5453 42.3097 PRESSAVG: 2390000 13.8382 1.3673 -16.8481 1.36735 -25.8261 -5.4654 -16.8481 -5.46543 18.3419 GPRESSAVG: 2390000 13.8014 2.16257 -16.8632 1.29661 -26.0682 -5.61751 -16.7776 -5.63964 18.5473 TIMING: 2390000 CPU: 6236.75, 0.00257026/step Wall: 6236.75, 0.00257026/step, 5.43325 hours remaining, 207.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2390000 642.2640 1847.2560 1717.4934 98.4825 -212807.0223 18538.7976 0.0000 0.0000 34665.9134 -155296.8154 300.6408 -189962.7287 -155201.4080 299.6743 48.4375 83.6603 561347.2392 2.1180 2.0935 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2390000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2390000 WRITING COORDINATES TO RESTART FILE AT STEP 2390000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2390000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2391000 269.562 232.737 52.3258 232.737 74.7295 -162.248 52.326 -162.249 208.422 GPRESSURE: 2391000 335.358 196.08 6.46516 304.964 99.5559 -107.465 102.283 -197.677 214.309 PRESSAVG: 2391000 -38.225 31.9838 -7.68975 31.9838 8.88984 -3.89104 -7.68978 -3.89108 41.4459 GPRESSAVG: 2391000 -38.3099 31.5646 -7.72317 32.2425 9.23316 -3.69429 -7.58577 -3.62693 41.4784 TIMING: 2391000 CPU: 6239.35, 0.00259674/step Wall: 6239.35, 0.00259674/step, 5.4885 hours remaining, 207.570312 MB of memory in use. ENERGY: 2391000 612.8318 1805.9032 1737.6908 101.6460 -212345.1674 18467.1864 0.0000 0.0000 34493.8151 -155126.0941 299.1483 -189619.9092 -155034.6628 298.7780 184.2377 216.4076 559496.2003 4.0369 4.1339 PRESSURE: 2392000 -56.5428 -32.2404 -21.2265 -32.24 -188.338 -86.4987 -21.2273 -86.4989 167.081 GPRESSURE: 2392000 -65.8664 40.4508 -41.7313 -77.0868 -111.503 -47.9082 9.46462 -89.4589 199.133 PRESSAVG: 2392000 -5.65372 -13.5464 23.1808 -13.5464 -7.55664 8.95228 23.1808 8.95232 28.3764 GPRESSAVG: 2392000 -5.46828 -13.7788 23.1294 -13.696 -7.45334 8.57194 22.9715 8.59302 28.2155 TIMING: 2392000 CPU: 6241.92, 0.00257571/step Wall: 6241.92, 0.00257571/step, 5.44333 hours remaining, 207.570312 MB of memory in use. ENERGY: 2392000 620.5132 1760.1437 1730.9660 97.5383 -212035.5566 18032.3506 0.0000 0.0000 34668.1864 -155125.8585 300.6605 -189794.0449 -155027.8020 299.9280 -25.9332 7.2545 560658.3953 5.0553 5.0980 LDB: ============= START OF LOAD BALANCING ============== 6245.85 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 6245.85 LDB: =============== DONE WITH MIGRATION ================ 6245.85 LDB: ============= START OF LOAD BALANCING ============== 6246.11 LDB: Largest compute 5840 load 0.024028 is 20.1% of average load 0.119630 LDB: Average compute 0.001351 is 1.1% of average load 0.119630 LDB: TIME 6246.11 LOAD: AVG 0.11963 MAX 0.160693 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.172 MB LDB: TIME 6246.11 LOAD: AVG 0.11963 MAX 0.160693 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.246 MB LDB: TIME 6246.11 LOAD: AVG 0.11963 MAX 0.160693 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.246 MB LDB: ============== END OF LOAD BALANCING =============== 6246.11 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6246.12 PRESSURE: 2393000 90.7542 128.168 33.4362 128.168 -3.4181 -153.852 33.4372 -153.852 -41.6275 GPRESSURE: 2393000 81.4743 44.1018 39.0782 152.353 67.8852 -177.595 84.7226 -194.862 -0.66951 PRESSAVG: 2393000 10.8784 -5.01265 -4.99716 -5.01267 -12.1916 17.7629 -4.99716 17.763 -0.190105 GPRESSAVG: 2393000 10.76 -4.81498 -4.90135 -4.78426 -12.6092 17.579 -4.73584 18.3013 -0.00819637 TIMING: 2393000 CPU: 6244.51, 0.00258598/step Wall: 6244.51, 0.00258598/step, 5.46432 hours remaining, 208.210938 MB of memory in use. ENERGY: 2393000 611.3786 1822.3735 1726.2536 112.9584 -212127.4828 18089.2718 0.0000 0.0000 34891.3962 -154873.8507 302.5963 -189765.2469 -154778.1912 299.7644 15.2362 49.5633 561592.4278 -0.5011 -0.6191 PRESSURE: 2394000 -209.302 22.0515 -28.4792 22.0505 -126.074 -69.2031 -28.479 -69.2049 -41.2248 GPRESSURE: 2394000 -177.021 66.713 -15.4303 19.4097 -89.1171 -31.004 -75.6631 -63.7408 -13.8497 PRESSAVG: 2394000 3.29916 -21.7238 -20.9393 -21.7238 -16.3305 -30.9644 -20.9393 -30.9645 8.71493 GPRESSAVG: 2394000 3.40502 -21.2771 -20.6871 -22.287 -16.5081 -31.2139 -21.3001 -31.0927 8.50674 TIMING: 2394000 CPU: 6247.09, 0.00257624/step Wall: 6247.09, 0.00257624/step, 5.44302 hours remaining, 208.429688 MB of memory in use. ENERGY: 2394000 598.9017 1795.2718 1703.4217 99.9688 -211607.1547 17851.0766 0.0000 0.0000 34706.1562 -154852.3579 300.9898 -189558.5142 -154762.8628 300.1401 -125.5336 -93.3294 562199.6877 -1.4388 -1.5321 PRESSURE: 2395000 24.6283 -9.57067 65.3681 -9.57104 -26.2916 107.895 65.3676 107.893 -110.56 GPRESSURE: 2395000 57.8 60.1371 -14.2534 8.25822 -7.35084 97.2334 97.518 110.742 -82.8141 PRESSAVG: 2395000 11.3525 -16.5133 17.518 -16.5133 14.8609 4.25293 17.518 4.2529 -17.8786 GPRESSAVG: 2395000 11.1886 -17.179 17.2625 -16.1725 14.9575 4.47873 17.6867 4.32642 -18.1305 TIMING: 2395000 CPU: 6249.66, 0.00257315/step Wall: 6249.66, 0.00257315/step, 5.43578 hours remaining, 208.429688 MB of memory in use. ENERGY: 2395000 626.0550 1806.7436 1703.1088 99.5423 -212532.3036 18315.7989 0.0000 0.0000 34592.2863 -155388.7686 300.0022 -189981.0550 -155294.6287 299.8239 -37.4078 -10.7883 562915.7496 2.7783 2.6719 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2395000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2395000 WRITING COORDINATES TO RESTART FILE AT STEP 2395000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2395000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2396000 -124.569 -63.3141 147.3 -63.3133 -309.836 40.0537 147.3 40.0537 -78.4713 GPRESSURE: 2396000 -160.772 -45.5819 278.573 -87.1386 -216.923 56.8738 -23.2031 48.4485 -34.6943 PRESSAVG: 2396000 8.98835 -7.88995 -10.7736 -7.88994 -22.4474 2.44914 -10.7736 2.44914 19.4269 GPRESSAVG: 2396000 8.50967 -7.70951 -10.7544 -8.16304 -22.1672 2.66149 -10.7853 1.9552 19.3671 TIMING: 2396000 CPU: 6252.29, 0.00263046/step Wall: 6252.29, 0.00263046/step, 5.55611 hours remaining, 208.554688 MB of memory in use. ENERGY: 2396000 600.2944 1791.7401 1739.8104 118.5814 -211937.4699 18079.5863 0.0000 0.0000 34534.5523 -155072.9050 299.5015 -189607.4573 -154973.4691 299.1697 -170.9590 -137.4632 562731.3878 1.9893 1.9032 LDB: ============= START OF LOAD BALANCING ============== 6256.21 LDB: ============== END OF LOAD BALANCING =============== 6256.21 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6256.22 LDB: ============= START OF LOAD BALANCING ============== 6256.47 LDB: Largest compute 5840 load 0.023871 is 20.0% of average load 0.119655 LDB: Average compute 0.001348 is 1.1% of average load 0.119655 LDB: TIME 6256.48 LOAD: AVG 0.119655 MAX 0.160057 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.238 MB LDB: TIME 6256.48 LOAD: AVG 0.119655 MAX 0.160057 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.309 MB LDB: TIME 6256.48 LOAD: AVG 0.119655 MAX 0.160057 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.309 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6256.48 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6256.48 PRESSURE: 2397000 9.27708 -90.5503 -173.721 -90.5506 -213.624 -102.944 -173.721 -102.944 449.374 GPRESSURE: 2397000 114.361 -4.0323 -111.811 -190.443 -197.964 -171.612 -140.108 -65.4982 428.644 PRESSAVG: 2397000 23.3145 -44.5777 -6.08073 -44.5777 -8.69332 -17.831 -6.08071 -17.8309 -6.59152 GPRESSAVG: 2397000 23.6303 -44.7012 -6.17506 -44.4353 -8.92081 -18.22 -6.1434 -17.2794 -6.56245 TIMING: 2397000 CPU: 6254.87, 0.00258327/step Wall: 6254.87, 0.00258327/step, 5.45573 hours remaining, 207.183594 MB of memory in use. ENERGY: 2397000 574.0277 1787.6025 1725.0475 100.0344 -211868.0978 18132.4679 0.0000 0.0000 34654.9034 -154894.0144 300.5453 -189548.9178 -154803.4539 300.7259 81.6757 115.0138 561218.4537 2.6766 2.7157 PRESSURE: 2398000 -87.8544 -128.51 -78.3813 -128.511 -182.274 57.7896 -78.3814 57.7875 -73.6314 GPRESSURE: 2398000 -88.0063 -91.0077 -88.8744 -106.09 -77.3952 -3.10556 -43.9552 128.684 -76.2938 PRESSAVG: 2398000 6.9123 5.72927 -0.869546 5.72925 -15.979 16.7694 -0.869546 16.7694 -3.04222 GPRESSAVG: 2398000 6.90115 6.05532 -0.376444 5.83471 -16.0144 16.5501 -1.16263 16.4949 -2.96277 TIMING: 2398000 CPU: 6257.44, 0.00257003/step Wall: 6257.44, 0.00257003/step, 5.42704 hours remaining, 207.425781 MB of memory in use. ENERGY: 2398000 609.5013 1759.7618 1733.5904 100.9109 -211866.8002 17996.9028 0.0000 0.0000 34529.1137 -155137.0193 299.4544 -189666.1330 -155038.1243 299.9418 -114.5867 -80.5651 562308.9272 -4.0363 -4.0253 PRESSURE: 2399000 38.7197 -23.1544 -163.188 -23.155 44.7184 74.5137 -163.188 74.5153 6.348 GPRESSURE: 2399000 39.5557 -41.048 -197.892 38.7194 61.746 125.5 -161.726 101.705 88.1864 PRESSAVG: 2399000 -1.57713 32.6999 0.128267 32.6999 -2.9914 1.42398 0.128311 1.42403 -3.18085 GPRESSAVG: 2399000 -1.65842 32.2863 -0.231411 32.3776 -2.89022 1.67715 0.196922 1.25842 -3.34314 TIMING: 2399000 CPU: 6260.02, 0.00257403/step Wall: 6260.02, 0.00257403/step, 5.43478 hours remaining, 207.425781 MB of memory in use. ENERGY: 2399000 597.7597 1794.3454 1738.9796 107.6534 -211828.8460 18152.8802 0.0000 0.0000 34734.7152 -154702.5125 301.2375 -189437.2276 -154606.4309 300.4136 29.9287 63.1627 562145.5801 -2.5831 -2.6306 PRESSURE: 2400000 -54.9712 -127.026 -148.414 -127.026 -118.095 -0.714449 -148.414 -0.713964 -116.089 GPRESSURE: 2400000 -4.71536 -163.839 -216.403 -103.875 -108.155 -41.1733 -173.425 75.3728 -83.6099 PRESSAVG: 2400000 14.8019 -17.5359 5.71008 -17.5358 -25.7218 27.4659 5.71007 27.4658 11.67 GPRESSAVG: 2400000 14.8668 -17.2302 5.72999 -17.791 -25.9085 27.0034 5.90237 28.164 11.5295 TIMING: 2400000 CPU: 6262.59, 0.00257487/step Wall: 6262.59, 0.00257487/step, 5.43584 hours remaining, 207.425781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2400000 594.5749 1776.7392 1731.9714 106.9642 -212305.5131 18102.0100 0.0000 0.0000 34820.0501 -155173.2032 301.9775 -189993.2534 -155075.0813 300.8711 -96.3851 -65.4936 561190.4200 0.2500 0.1626 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2400000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2400000 WRITING COORDINATES TO RESTART FILE AT STEP 2400000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2400000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 6266.56 LDB: ============== END OF LOAD BALANCING =============== 6266.56 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6266.57 LDB: ============= START OF LOAD BALANCING ============== 6266.82 LDB: Largest compute 5840 load 0.023632 is 19.8% of average load 0.119539 LDB: Average compute 0.001347 is 1.1% of average load 0.119539 LDB: TIME 6266.83 LOAD: AVG 0.119539 MAX 0.161119 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.391 MB LDB: TIME 6266.83 LOAD: AVG 0.119539 MAX 0.161119 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.465 MB LDB: TIME 6266.83 LOAD: AVG 0.119539 MAX 0.161119 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.465 MB LDB: ============== END OF LOAD BALANCING =============== 6266.83 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6266.83 PRESSURE: 2401000 -90.2737 -25.5357 27.9 -25.5356 -205.119 56.6883 27.9007 56.6891 -252.045 GPRESSURE: 2401000 -31.21 -50.7582 80.808 -108.593 -227.884 49.3231 53.5472 28.322 -200.055 PRESSAVG: 2401000 43.7211 13.446 -13.1167 13.446 -51.5408 -14.1148 -13.1167 -14.1148 16.8211 GPRESSAVG: 2401000 43.5294 13.3755 -13.558 14.3516 -51.7332 -13.5548 -13.2825 -15.0436 16.7742 TIMING: 2401000 CPU: 6265.22, 0.00262811/step Wall: 6265.22, 0.00262811/step, 5.54751 hours remaining, 208.781250 MB of memory in use. ENERGY: 2401000 602.3227 1795.3344 1735.4245 95.8346 -212413.9955 18123.8400 0.0000 0.0000 34362.6735 -155698.5658 298.0109 -190061.2392 -155607.2271 299.0270 -182.4792 -153.0495 562416.8990 3.0005 2.8568 PRESSURE: 2402000 -48.4296 19.8573 -16.9637 19.8574 15.4557 24.2203 -16.9641 24.2199 -212.917 GPRESSURE: 2402000 -7.6302 12.1697 -97.9899 88.4444 76.0744 -7.25261 26.1731 15.1279 -215.884 PRESSAVG: 2402000 -5.33583 26.6564 14.8575 26.6564 21.0799 5.13842 14.8575 5.13838 -3.30875 GPRESSAVG: 2402000 -5.34004 26.8033 14.6717 26.1109 21.218 4.45103 14.9656 5.59823 -3.3537 TIMING: 2402000 CPU: 6267.78, 0.00256306/step Wall: 6267.78, 0.00256306/step, 5.40948 hours remaining, 208.851562 MB of memory in use. ENERGY: 2402000 610.7264 1814.6311 1706.7090 116.0464 -212492.9356 18170.0103 0.0000 0.0000 34476.0907 -155598.7218 298.9945 -190074.8124 -155506.2583 298.5767 -81.9635 -49.1468 561206.3479 4.1451 4.1748 PRESSURE: 2403000 -169.048 41.063 -50.0457 41.0631 67.9222 49.0343 -50.0469 49.0339 -147.74 GPRESSURE: 2403000 -136.883 97.6108 -12.4168 -20.2465 83.9851 11.827 -122.437 60.8078 -110.165 PRESSAVG: 2403000 23.6751 8.25976 -27.7743 8.25975 45.9308 -16.3918 -27.7743 -16.3918 -49.0497 GPRESSAVG: 2403000 23.7139 8.21925 -27.39 8.52679 46.035 -15.721 -27.9566 -16.7463 -49.0792 TIMING: 2403000 CPU: 6270.35, 0.00256466/step Wall: 6270.35, 0.00256466/step, 5.41214 hours remaining, 208.851562 MB of memory in use. ENERGY: 2403000 609.5119 1808.6513 1717.1251 106.6900 -212324.2829 18125.8917 0.0000 0.0000 34570.0000 -155386.4129 299.8090 -189956.4130 -155280.7465 299.0802 -82.9550 -54.3544 561321.2924 6.8521 6.8899 PRESSURE: 2404000 -252.498 -26.83 -40.6378 -26.8304 -244.253 24.7275 -40.6375 24.7252 -176.742 GPRESSURE: 2404000 -245.851 -145.386 -61.2577 -53.7535 -197.439 59.4554 -16.37 10.2404 -126.674 PRESSAVG: 2404000 -31.0033 -2.12274 -29.3364 -2.12274 10.422 -26.5031 -29.3364 -26.5031 23.8697 GPRESSAVG: 2404000 -30.747 -2.02308 -29.419 -1.93872 10.7155 -26.7699 -28.9768 -26.2247 23.2137 TIMING: 2404000 CPU: 6272.92, 0.00256717/step Wall: 6272.92, 0.00256717/step, 5.41672 hours remaining, 208.851562 MB of memory in use. ENERGY: 2404000 584.9427 1774.9793 1723.5287 110.5657 -211910.4883 17911.0484 0.0000 0.0000 34422.6489 -155382.7747 298.5311 -189805.4236 -155293.6948 298.9576 -224.4977 -189.9878 564031.8697 1.0961 1.0607 LDB: ============= START OF LOAD BALANCING ============== 6276.84 LDB: ============== END OF LOAD BALANCING =============== 6276.84 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6276.84 LDB: ============= START OF LOAD BALANCING ============== 6277.1 LDB: Largest compute 5840 load 0.023811 is 19.9% of average load 0.119656 LDB: Average compute 0.001350 is 1.1% of average load 0.119656 LDB: TIME 6277.1 LOAD: AVG 0.119656 MAX 0.159805 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.445 MB LDB: TIME 6277.1 LOAD: AVG 0.119656 MAX 0.159805 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.59 MB LDB: TIME 6277.1 LOAD: AVG 0.119656 MAX 0.159805 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.59 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6277.11 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6277.11 PRESSURE: 2405000 -100.103 -24.4723 44.5341 -24.4735 115.826 14.0792 44.5338 14.0806 -25.3797 GPRESSURE: 2405000 -52.639 -78.6037 -18.5848 -78.4879 115.102 11.2342 84.6379 17.6237 19.6629 PRESSAVG: 2405000 -18.3231 0.246713 7.37843 0.246679 2.78683 -2.88993 7.37845 -2.88992 25.8269 GPRESSAVG: 2405000 -18.3693 0.353566 6.8045 -0.192823 2.71826 -2.68534 7.46214 -3.06839 26.0822 TIMING: 2405000 CPU: 6275.5, 0.00258299/step Wall: 6275.5, 0.00258299/step, 5.44939 hours remaining, 208.140625 MB of memory in use. ENERGY: 2405000 606.6660 1785.9859 1714.8161 95.6744 -211978.3901 18052.9081 0.0000 0.0000 34302.3037 -155420.0359 297.4874 -189722.3396 -155333.5582 298.3659 -3.2188 27.3754 560791.4548 3.4302 3.4771 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2405000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2405000 WRITING COORDINATES TO RESTART FILE AT STEP 2405000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2405000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2406000 192.378 74.994 130.688 74.9938 -46.3543 -31.2055 130.689 -31.2052 -108.134 GPRESSURE: 2406000 180.774 108.372 90.934 47.8066 -0.689378 17.2221 139.948 -91.9793 -32.5622 PRESSAVG: 2406000 -83.3873 -0.32512 24.675 -0.325097 23.7257 21.5229 24.675 21.5229 42.3536 GPRESSAVG: 2406000 -83.5976 -0.542827 25.2109 -0.29455 23.7044 21.3377 24.6105 21.8528 42.6002 TIMING: 2406000 CPU: 6279.13, 0.0036285/step Wall: 6279.13, 0.0036285/step, 7.65411 hours remaining, 208.281250 MB of memory in use. ENERGY: 2406000 588.1063 1821.7944 1736.6416 105.8692 -212463.8458 18312.3919 0.0000 0.0000 34373.6298 -155525.4126 298.1059 -189899.0423 -155437.4585 298.1050 12.6301 49.1742 561567.1309 -5.7693 -5.7643 PRESSURE: 2407000 -167.029 86.3166 -156.176 86.3166 4.20774 -96.5095 -156.175 -96.5107 -86.8537 GPRESSURE: 2407000 -190.972 174.701 -205.369 38.0966 64.8968 -149.347 -136.682 -10.7117 -43.2585 PRESSAVG: 2407000 -61.17 20.474 8.13763 20.474 34.3332 7.39065 8.13763 7.3907 24.1833 GPRESSAVG: 2407000 -61.367 20.6706 8.04001 20.4274 34.5975 7.19885 7.79765 7.47448 24.1905 TIMING: 2407000 CPU: 6281.69, 0.00256785/step Wall: 6281.69, 0.00256785/step, 5.41603 hours remaining, 208.281250 MB of memory in use. ENERGY: 2407000 594.5335 1843.3129 1707.0432 112.7008 -212193.1129 18191.5220 0.0000 0.0000 34506.3892 -155237.6113 299.2573 -189744.0005 -155145.0055 299.0829 -83.2251 -56.4446 562610.4876 -0.8845 -0.8597 PRESSURE: 2408000 149.958 84.4939 -90.6752 84.4931 87.1322 -66.2111 -90.6741 -66.2114 -102.465 GPRESSURE: 2408000 180.851 130.171 -197.382 13.0515 181.03 -157.626 -50.0314 30.2661 -132.137 PRESSAVG: 2408000 -40.7962 -13.2367 10.8869 -13.2367 21.9636 10.0503 10.8869 10.0503 2.55209 GPRESSAVG: 2408000 -40.8631 -13.392 11.1006 -12.8013 21.6862 9.94587 10.9826 10.3385 2.47872 TIMING: 2408000 CPU: 6284.26, 0.00256615/step Wall: 6284.26, 0.00256615/step, 5.41172 hours remaining, 208.281250 MB of memory in use. ENERGY: 2408000 598.2330 1816.3377 1762.1770 103.4212 -212945.8109 18436.5429 0.0000 0.0000 34700.1542 -155528.9449 300.9377 -190229.0991 -155435.9946 299.4451 44.8750 76.5811 560252.2793 -5.4268 -5.5661 LDB: ============= START OF LOAD BALANCING ============== 6288.18 LDB: ============== END OF LOAD BALANCING =============== 6288.19 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6288.19 LDB: ============= START OF LOAD BALANCING ============== 6288.44 LDB: Largest compute 5840 load 0.024256 is 20.3% of average load 0.119653 LDB: Average compute 0.001354 is 1.1% of average load 0.119653 LDB: TIME 6288.45 LOAD: AVG 0.119653 MAX 0.160806 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.027 MB LDB: TIME 6288.45 LOAD: AVG 0.119653 MAX 0.160806 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.027 MB LDB: TIME 6288.45 LOAD: AVG 0.119653 MAX 0.160806 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.027 MB LDB: ============== END OF LOAD BALANCING =============== 6288.45 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6288.45 PRESSURE: 2409000 289.596 28.9826 158.025 28.983 -151.983 -40.1638 158.025 -40.1638 -150.649 GPRESSURE: 2409000 275.471 -18.5692 87.2606 66.0734 -111.803 -48.7717 218.591 40.9355 -73.5757 PRESSAVG: 2409000 18.8388 -4.51276 13.6264 -4.51274 9.10357 24.0645 13.6264 24.0645 -27.8915 GPRESSAVG: 2409000 19.0285 -4.3157 13.828 -4.43711 9.24634 24.3106 13.4062 23.9477 -27.9242 TIMING: 2409000 CPU: 6286.85, 0.00258478/step Wall: 6286.85, 0.00258478/step, 5.45029 hours remaining, 210.070312 MB of memory in use. ENERGY: 2409000 632.4602 1861.6490 1719.2619 112.3378 -212491.0023 18438.9969 0.0000 0.0000 34481.1152 -155245.1813 299.0381 -189726.2966 -155155.0566 299.2014 -4.3452 30.0306 562994.0708 0.0170 0.1169 PRESSURE: 2410000 -225.312 -25.303 88.5717 -25.3033 -178.148 -4.89304 88.5729 -4.89359 -68.7642 GPRESSURE: 2410000 -192.388 -90.2402 84.1251 -1.9133 -130.311 -11.0192 107.675 -72.6497 -62.9046 PRESSAVG: 2410000 21.6064 18.5882 6.98191 18.5882 -24.9691 2.59318 6.98192 2.5931 4.25465 GPRESSAVG: 2410000 21.7548 18.6343 6.85335 18.6613 -25.0807 2.73374 6.85182 2.29939 4.31178 TIMING: 2410000 CPU: 6289.42, 0.00257452/step Wall: 6289.42, 0.00257452/step, 5.42796 hours remaining, 210.335938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2410000 638.5647 1775.3780 1719.7042 100.9726 -211990.4876 18022.8732 0.0000 0.0000 34493.5957 -155239.3992 299.1464 -189732.9950 -155147.4940 299.3013 -157.4080 -128.5345 561488.1596 0.2973 0.3286 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2410000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2410000 WRITING COORDINATES TO RESTART FILE AT STEP 2410000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2410000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2411000 0.39063 -139.89 -57.7829 -139.89 -0.0985078 -40.7269 -57.7836 -40.7256 -162.648 GPRESSURE: 2411000 13.3483 -150.005 -6.23055 -97.0142 41.5848 -34.6585 -137.997 -5.11126 -106.685 PRESSAVG: 2411000 -13.4679 16.3724 -15.3434 16.3723 -16.2516 13.6061 -15.3435 13.6061 4.38878 GPRESSAVG: 2411000 -13.1806 16.1933 -15.4068 16.117 -16.5897 13.8394 -15.2373 13.7437 4.20492 TIMING: 2411000 CPU: 6292.15, 0.00272683/step Wall: 6292.15, 0.00272683/step, 5.7483 hours remaining, 210.335938 MB of memory in use. ENERGY: 2411000 583.4314 1723.3698 1710.8806 109.9899 -211813.2104 17952.5107 0.0000 0.0000 34611.4883 -155121.5398 300.1688 -189733.0281 -155023.5463 299.3178 -54.1187 -17.2505 561833.3673 -8.4436 -8.5218 PRESSURE: 2412000 83.9606 -84.8599 -16.7652 -84.8603 -152.009 -36.4632 -16.7644 -36.4644 58.42 GPRESSURE: 2412000 96.3493 -144.345 -17.6765 -34.2939 -132.99 -91.1914 48.7817 17.6239 132.062 PRESSAVG: 2412000 14.1631 3.47392 -27.9516 3.47395 26.0685 -14.7698 -27.9516 -14.7698 -24.6133 GPRESSAVG: 2412000 13.7843 3.39113 -28.0172 3.64564 26.5164 -15.2663 -27.9618 -14.8967 -24.6382 TIMING: 2412000 CPU: 6294.72, 0.00256858/step Wall: 6294.72, 0.00256858/step, 5.414 hours remaining, 210.335938 MB of memory in use. ENERGY: 2412000 597.2461 1800.0789 1690.0854 91.7250 -212436.0996 18380.4081 0.0000 0.0000 34594.0707 -155282.4855 300.0177 -189876.5562 -155189.2296 299.6199 -3.2096 31.8070 562280.6915 5.2061 5.2208 LDB: ============= START OF LOAD BALANCING ============== 6298.64 LDB: ============== END OF LOAD BALANCING =============== 6298.64 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6298.64 LDB: ============= START OF LOAD BALANCING ============== 6298.9 LDB: Largest compute 5840 load 0.024980 is 20.9% of average load 0.119649 LDB: Average compute 0.001350 is 1.1% of average load 0.119649 LDB: TIME 6298.9 LOAD: AVG 0.119649 MAX 0.159698 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.512 MB LDB: TIME 6298.9 LOAD: AVG 0.119649 MAX 0.159698 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.512 MB LDB: TIME 6298.9 LOAD: AVG 0.119649 MAX 0.159698 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.512 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6298.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6298.91 PRESSURE: 2413000 33.3967 -3.52644 51.3252 -3.52643 -4.45947 -62.4026 51.3252 -62.4035 -59.3591 GPRESSURE: 2413000 98.1806 -2.51227 90.2326 11.6458 -21.5998 -41.1918 60.8239 -82.6031 -2.51399 PRESSAVG: 2413000 4.3336 -14.9741 -4.69816 -14.9741 31.9268 9.87614 -4.6982 9.87614 -30.6317 GPRESSAVG: 2413000 4.68412 -14.3432 -4.78929 -15.2237 31.6327 10.0994 -4.8008 9.40868 -30.7296 TIMING: 2413000 CPU: 6297.3, 0.00258097/step Wall: 6297.3, 0.00258097/step, 5.4394 hours remaining, 207.597656 MB of memory in use. ENERGY: 2413000 581.6253 1746.9789 1739.4912 108.3177 -212378.4140 18173.8655 0.0000 0.0000 34727.3295 -155300.8059 301.1734 -190028.1354 -155210.2332 299.2060 -10.1406 24.6889 561707.1877 1.8763 1.8624 PRESSURE: 2414000 -54.5797 84.9444 17.0666 84.945 -202.76 -77.8244 17.0674 -77.8256 -63.8155 GPRESSURE: 2414000 -32.5949 -46.2232 42.1983 133.144 -185.302 -90.6833 69.966 15.0512 -7.87688 PRESSAVG: 2414000 16.4236 7.75176 20.393 7.75172 20.0479 -1.12816 20.393 -1.12811 -36.4735 GPRESSAVG: 2414000 16.1068 7.46096 20.1231 7.72657 20.0727 -1.34393 20.8251 -0.834307 -36.069 TIMING: 2414000 CPU: 6299.87, 0.0025697/step Wall: 6299.87, 0.0025697/step, 5.41492 hours remaining, 208.019531 MB of memory in use. ENERGY: 2414000 607.0399 1750.6838 1715.1897 110.9752 -212070.1535 18165.2649 0.0000 0.0000 34587.2535 -155133.7465 299.9586 -189721.0000 -155047.7616 299.8860 -107.0516 -75.2578 563614.7842 -0.0007 0.0369 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2415000 WRITING COORDINATES TO RESTART FILE AT STEP 2415000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2415000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2415000 -0.52789 82.8728 -102.113 82.873 -202.541 -84.8411 -102.113 -84.8395 -40.5573 GPRESSURE: 2415000 88.425 118.651 0.448772 77.346 -209.631 -81.2771 -96.856 -115.354 -24.4335 PRESSAVG: 2415000 32.051 -25.0515 -5.38915 -25.0514 -6.8688 2.43811 -5.38916 2.43807 -22.1134 GPRESSAVG: 2415000 32.1472 -25.0997 -5.16665 -24.8934 -6.75813 2.37125 -5.51321 2.5736 -22.4902 TIMING: 2415000 CPU: 6302.48, 0.00261628/step Wall: 6302.48, 0.00261628/step, 5.51236 hours remaining, 208.019531 MB of memory in use. ENERGY: 2415000 606.9528 1834.8575 1744.5161 92.7207 -212312.5303 18216.7102 0.0000 0.0000 34602.1052 -155214.6677 300.0874 -189816.7729 -155126.0442 299.5886 -81.2087 -48.5465 562768.9500 1.0229 0.9663 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2415000 PRESSURE: 2416000 -171.789 44.8077 274.768 44.8071 47.2025 -144.431 274.768 -144.431 -81.5407 GPRESSURE: 2416000 -115.679 4.99791 304.49 56.2527 61.2406 -112.239 293.646 -190.559 -62.0767 PRESSAVG: 2416000 -21.7503 9.38269 17.054 9.38273 6.05493 11.5659 17.054 11.5659 28.2608 GPRESSAVG: 2416000 -21.8296 9.1206 17.0662 9.71194 6.08526 11.6846 17.0442 11.725 28.1257 TIMING: 2416000 CPU: 6305.06, 0.00257279/step Wall: 6305.06, 0.00257279/step, 5.42002 hours remaining, 208.019531 MB of memory in use. ENERGY: 2416000 615.5287 1818.1155 1745.0729 101.4005 -211857.4689 17949.9954 0.0000 0.0000 34683.7137 -154943.6423 300.7952 -189627.3560 -154845.5185 300.0080 -68.7090 -38.8385 561033.5926 4.1885 4.1271 LDB: ============= START OF LOAD BALANCING ============== 6308.98 LDB: ============== END OF LOAD BALANCING =============== 6308.98 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6308.98 LDB: ============= START OF LOAD BALANCING ============== 6309.24 LDB: Largest compute 5840 load 0.024276 is 20.3% of average load 0.119706 LDB: Average compute 0.001343 is 1.1% of average load 0.119706 LDB: TIME 6309.24 LOAD: AVG 0.119706 MAX 0.161231 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.879 MB LDB: TIME 6309.24 LOAD: AVG 0.119706 MAX 0.161231 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.992 MB LDB: TIME 6309.24 LOAD: AVG 0.119706 MAX 0.161231 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.992 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6309.24 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6309.25 PRESSURE: 2417000 -82.6324 185.562 133.043 185.563 -187.802 -52.4615 133.043 -52.4609 -180.191 GPRESSURE: 2417000 -7.22691 126.928 103.46 81.2718 -196.229 -76.6194 108.571 -15.8698 -146.888 PRESSAVG: 2417000 -16.0638 -23.5088 32.7486 -23.5087 10.1679 -3.46616 32.7486 -3.4662 4.26944 GPRESSAVG: 2417000 -16.2535 -23.1853 32.9376 -23.6284 10.1756 -3.6969 32.4928 -3.35197 4.63488 TIMING: 2417000 CPU: 6307.64, 0.00258206/step Wall: 6307.64, 0.00258206/step, 5.43881 hours remaining, 208.480469 MB of memory in use. ENERGY: 2417000 600.7151 1730.3855 1750.1707 87.9938 -211776.8208 17981.5749 0.0000 0.0000 34457.4286 -155168.5522 298.8327 -189625.9808 -155071.1779 300.5471 -150.2085 -116.7814 562700.8374 -0.5422 -0.4810 PRESSURE: 2418000 -194.468 19.4342 -145.121 19.4355 273.338 6.57902 -145.121 6.57978 61.576 GPRESSURE: 2418000 -153.63 -25.5073 -155.554 34.5368 294.531 5.38044 -60.6108 83.8183 93.3836 PRESSAVG: 2418000 -50.4095 25.937 -18.5114 25.937 51.6571 -33.1207 -18.5114 -33.1207 3.24462 GPRESSAVG: 2418000 -50.2398 25.8094 -19.0865 25.87 51.7588 -33.1403 -18.2597 -33.3521 3.27718 TIMING: 2418000 CPU: 6310.21, 0.00257291/step Wall: 6310.21, 0.00257291/step, 5.41884 hours remaining, 208.480469 MB of memory in use. ENERGY: 2418000 624.6947 1841.5403 1718.4605 95.0374 -212658.4820 18353.9508 0.0000 0.0000 34682.3114 -155342.4868 300.7830 -190024.7982 -155250.8616 300.5236 46.8154 78.0949 559619.3268 1.4974 1.5988 PRESSURE: 2419000 5.69903 -3.32119 -135.548 -3.32145 61.1742 76.0708 -135.548 76.071 -217.361 GPRESSURE: 2419000 0.652703 -50.072 -184.551 -2.29625 77.8474 23.4957 -35.5243 131.377 -145.934 PRESSAVG: 2419000 -43.8551 9.56935 16.0172 9.56934 11.3693 1.54061 16.0172 1.54061 31.3756 GPRESSAVG: 2419000 -44.013 9.93734 16.5126 9.50584 11.4875 1.69633 16.0164 1.84781 31.4185 TIMING: 2419000 CPU: 6312.78, 0.00256636/step Wall: 6312.78, 0.00256636/step, 5.40432 hours remaining, 208.480469 MB of memory in use. ENERGY: 2419000 581.8659 1732.6687 1727.7635 119.2969 -211844.8391 18020.6007 0.0000 0.0000 34293.7257 -155368.9178 297.4130 -189662.6435 -155281.0755 299.1871 -50.1624 -22.4779 562330.2489 -0.3701 -0.3690 PRESSURE: 2420000 40.6472 -25.9847 155.086 -25.985 -48.7176 25.3907 155.087 25.3898 175.332 GPRESSURE: 2420000 58.7582 33.9332 116.136 -84.4172 -19.9843 3.60826 70.3218 -62.0011 226.112 PRESSAVG: 2420000 -8.30415 0.302022 -7.67344 0.301975 18.5527 -4.27793 -7.67345 -4.2779 16.1699 GPRESSAVG: 2420000 -7.98706 0.169396 -7.67924 0.741334 18.5323 -4.38957 -8.00869 -4.36786 15.9606 TIMING: 2420000 CPU: 6315.34, 0.00256669/step Wall: 6315.34, 0.00256669/step, 5.40432 hours remaining, 208.480469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2420000 567.1570 1793.6898 1718.8628 107.3947 -212218.6450 18327.2761 0.0000 0.0000 34457.5205 -155246.7442 298.8335 -189704.2647 -155162.5613 299.5919 55.7538 88.2955 562130.6989 8.8062 8.8353 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2420000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2420000 WRITING COORDINATES TO RESTART FILE AT STEP 2420000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2420000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 6319.29 LDB: ============== END OF LOAD BALANCING =============== 6319.29 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6319.29 LDB: ============= START OF LOAD BALANCING ============== 6319.54 LDB: Largest compute 5839 load 0.023526 is 19.7% of average load 0.119659 LDB: Average compute 0.001344 is 1.1% of average load 0.119659 LDB: TIME 6319.55 LOAD: AVG 0.119659 MAX 0.159644 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.055 MB LDB: TIME 6319.55 LOAD: AVG 0.119659 MAX 0.159644 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.074 MB LDB: TIME 6319.55 LOAD: AVG 0.119659 MAX 0.159644 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.074 MB LDB: ============== END OF LOAD BALANCING =============== 6319.55 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6319.56 PRESSURE: 2421000 -16.1255 147.627 103.906 147.626 -128.84 62.1965 103.907 62.1964 -118.469 GPRESSURE: 2421000 -54.0549 139.951 5.15825 76.6292 -50.8088 71.9753 133.213 52.2236 -50.3238 PRESSAVG: 2421000 -14.2456 6.57464 9.46711 6.57462 -4.28526 15.701 9.46709 15.701 38.7672 GPRESSAVG: 2421000 -14.4423 6.59821 9.72075 6.22719 -3.98005 15.7743 9.49018 15.8748 38.695 TIMING: 2421000 CPU: 6317.95, 0.00260203/step Wall: 6317.95, 0.00260203/step, 5.47799 hours remaining, 208.210938 MB of memory in use. ENERGY: 2421000 568.4457 1832.7070 1744.1390 105.5336 -212012.9180 18113.4457 0.0000 0.0000 34543.1973 -155105.4498 299.5765 -189648.6471 -155009.0197 299.8515 -87.8115 -51.7292 561899.5932 6.7454 6.7575 PRESSURE: 2422000 115.631 -21.1412 56.3297 -21.1403 295.949 -27.807 56.3305 -27.8073 86.6224 GPRESSURE: 2422000 120.422 -60.0002 77.0242 -3.99207 364.804 -12.5541 -36.298 74.2217 109.622 PRESSAVG: 2422000 6.17601 -29.0219 6.82535 -29.0219 -14.5037 8.15733 6.82536 8.15734 2.46668 GPRESSAVG: 2422000 6.10558 -28.9519 6.42473 -29.5849 -14.5035 8.16087 7.11486 7.98901 2.58524 TIMING: 2422000 CPU: 6320.52, 0.00256989/step Wall: 6320.52, 0.00256989/step, 5.40962 hours remaining, 208.617188 MB of memory in use. ENERGY: 2422000 581.0036 1742.1905 1746.7620 97.6354 -212543.3732 18466.4768 0.0000 0.0000 34637.8283 -155271.4765 300.3972 -189909.3049 -155184.1442 299.1092 166.0677 198.2823 561656.4879 -1.9537 -1.9376 PRESSURE: 2423000 243.175 132.49 -24.2749 132.49 76.0516 56.3926 -24.2757 56.3923 315.534 GPRESSURE: 2423000 251.184 88.3048 -195.872 210.36 106.943 20.9901 53.5446 39.0341 378.51 PRESSAVG: 2423000 -2.89884 -19.5662 14.8793 -19.5662 -13.1493 -18.6962 14.8793 -18.6963 11.765 GPRESSAVG: 2423000 -2.84314 -19.7558 14.9368 -19.79 -13.3191 -18.5283 14.6842 -18.858 11.8886 TIMING: 2423000 CPU: 6323.08, 0.00256129/step Wall: 6323.08, 0.00256129/step, 5.3908 hours remaining, 208.617188 MB of memory in use. ENERGY: 2423000 585.2310 1827.7199 1722.8719 102.0263 -212805.3005 18628.4616 0.0000 0.0000 34438.2692 -155500.7206 298.6665 -189938.9898 -155416.1808 299.1318 211.5870 245.5457 560398.9099 -1.4277 -1.4245 PRESSURE: 2424000 303.441 72.7469 55.0751 72.7476 303.042 66.7138 55.0755 66.7113 -15.8728 GPRESSURE: 2424000 312.643 39.6122 19.3013 104.933 391.736 -26.3421 69.6842 165.141 -18.0833 PRESSAVG: 2424000 -14.2563 -6.95907 18.3804 -6.95906 12.3311 8.98124 18.3804 8.98121 0.108243 GPRESSAVG: 2424000 -14.0034 -6.86248 19.1476 -6.35682 12.1611 9.01527 18.3977 9.42519 0.261509 TIMING: 2424000 CPU: 6325.65, 0.0025737/step Wall: 6325.65, 0.0025737/step, 5.41621 hours remaining, 208.617188 MB of memory in use. ENERGY: 2424000 594.2052 1767.6691 1730.4730 91.5534 -212571.1350 18460.6860 0.0000 0.0000 34415.2563 -155511.2920 298.4669 -189926.5483 -155417.8617 299.0819 196.8700 228.7650 560262.2437 -0.6057 -0.5269 LDB: ============= START OF LOAD BALANCING ============== 6329.58 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 6329.58 LDB: =============== DONE WITH MIGRATION ================ 6329.58 LDB: ============= START OF LOAD BALANCING ============== 6329.84 LDB: Largest compute 5840 load 0.023341 is 19.5% of average load 0.119707 LDB: Average compute 0.001354 is 1.1% of average load 0.119707 LDB: TIME 6329.84 LOAD: AVG 0.119707 MAX 0.163128 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.344 MB LDB: TIME 6329.84 LOAD: AVG 0.119707 MAX 0.163128 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.547 MB LDB: TIME 6329.84 LOAD: AVG 0.119707 MAX 0.163128 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.547 MB LDB: ============== END OF LOAD BALANCING =============== 6329.84 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6329.85 PRESSURE: 2425000 125.975 80.3563 163.219 80.3568 152.846 9.91214 163.219 9.91142 157.721 GPRESSURE: 2425000 170.556 213.513 156.698 12.2273 120.586 14.0452 96.8956 23.68 245.329 PRESSAVG: 2425000 10.2097 1.94069 -3.85696 1.94071 -20.278 29.4296 -3.85694 29.4296 17.5072 GPRESSAVG: 2425000 9.76225 1.83882 -3.97981 2.12676 -19.9847 29.4459 -3.44666 29.1586 17.4623 TIMING: 2425000 CPU: 6328.24, 0.00259162/step Wall: 6328.24, 0.00259162/step, 5.4532 hours remaining, 209.179688 MB of memory in use. ENERGY: 2425000 595.6637 1781.3551 1714.5264 107.3534 -212575.2291 18403.8061 0.0000 0.0000 34292.3026 -155680.2217 297.4006 -189972.5243 -155586.9556 298.3551 145.5139 178.8234 561431.9727 2.4797 2.4133 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2425000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2425000 WRITING COORDINATES TO RESTART FILE AT STEP 2425000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2425000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2426000 -76.6029 -106.724 -135.708 -106.723 -28.4895 44.1917 -135.708 44.1913 -48.9749 GPRESSURE: 2426000 -18.5513 -138.998 -134.007 -25.4549 19.5511 20.6395 -64.7263 44.8311 -60.4594 PRESSAVG: 2426000 -41.496 9.75312 -15.1132 9.75315 49.9538 -7.20164 -15.1131 -7.20162 7.40483 GPRESSAVG: 2426000 -41.2718 9.87885 -15.1688 9.38571 49.8275 -6.70589 -15.2953 -7.20955 7.16858 TIMING: 2426000 CPU: 6330.93, 0.00269115/step Wall: 6330.93, 0.00269115/step, 5.66189 hours remaining, 209.250000 MB of memory in use. ENERGY: 2426000 570.8103 1776.3466 1702.1761 103.3288 -211926.7860 17943.9238 0.0000 0.0000 34365.7196 -155464.4808 298.0373 -189830.2004 -155382.2507 298.7032 -51.3558 -19.8199 562479.2563 5.2875 5.2414 PRESSURE: 2427000 -69.0081 6.18257 89.6669 6.18198 -22.0553 -17.7673 89.6672 -17.7674 265.549 GPRESSURE: 2427000 25.8406 18.0003 130.531 -21.8047 -38.3235 51.0397 -35.9273 -65.6954 286.26 PRESSAVG: 2427000 -2.13079 -10.6988 15.8769 -10.6988 27.0285 16.0814 15.8769 16.0814 -8.59441 GPRESSAVG: 2427000 -2.15454 -11.1286 15.351 -10.2983 26.8422 15.6928 15.8143 16.2402 -8.48769 TIMING: 2427000 CPU: 6333.5, 0.0025715/step Wall: 6333.5, 0.0025715/step, 5.40944 hours remaining, 209.250000 MB of memory in use. ENERGY: 2427000 585.7301 1811.0959 1708.1758 89.9095 -212437.8775 18297.6877 0.0000 0.0000 34621.7746 -155323.5040 300.2580 -189945.2786 -155237.2280 298.9965 58.1617 91.2591 560168.7707 5.4344 5.4000 PRESSURE: 2428000 -190.789 -110.784 -17.4805 -110.784 94.5799 101.101 -17.4803 101.099 -64.9777 GPRESSURE: 2428000 -94.1074 -101.599 4.93539 -31.4191 119.225 13.0648 -33.0488 111.618 -91.06 PRESSAVG: 2428000 -1.47427 -22.588 12.2993 -22.588 13.9248 29.1637 12.2993 29.1636 -2.40148 GPRESSAVG: 2428000 -1.43908 -22.6452 12.7507 -22.7392 14.0918 28.9655 12.3989 29.4681 -2.77592 TIMING: 2428000 CPU: 6336.08, 0.0025715/step Wall: 6336.08, 0.0025715/step, 5.40873 hours remaining, 209.335938 MB of memory in use. ENERGY: 2428000 591.6291 1740.3384 1706.1126 97.4007 -212484.5579 18438.9035 0.0000 0.0000 34352.2260 -155557.9475 297.9203 -189910.1736 -155470.6360 298.9490 -53.7290 -21.9808 562132.2555 3.3497 3.2923 LDB: ============= START OF LOAD BALANCING ============== 6340 LDB: ============== END OF LOAD BALANCING =============== 6340 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6340 LDB: ============= START OF LOAD BALANCING ============== 6340.26 LDB: Largest compute 5840 load 0.023772 is 19.9% of average load 0.119582 LDB: Average compute 0.001346 is 1.1% of average load 0.119582 LDB: TIME 6340.26 LOAD: AVG 0.119582 MAX 0.160199 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.184 MB LDB: TIME 6340.26 LOAD: AVG 0.119582 MAX 0.160199 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.387 MB LDB: TIME 6340.26 LOAD: AVG 0.119582 MAX 0.160199 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.387 MB LDB: ============== END OF LOAD BALANCING =============== 6340.27 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6340.27 PRESSURE: 2429000 -99.1438 -131.738 -137.022 -131.738 -63.0195 33.2654 -137.022 33.2646 158.562 GPRESSURE: 2429000 -57.9785 -122.545 -158.936 -118.393 -21.978 47.0563 -136.628 7.25045 185.054 PRESSAVG: 2429000 32.0438 -29.3509 -27.1623 -29.3509 -24.4283 15.8046 -27.1623 15.8045 4.42932 GPRESSAVG: 2429000 32.1157 -28.9629 -26.5392 -29.4424 -24.0204 16.388 -27.4585 15.4925 4.15563 TIMING: 2429000 CPU: 6338.66, 0.00258701/step Wall: 6338.66, 0.00258701/step, 5.44063 hours remaining, 208.156250 MB of memory in use. ENERGY: 2429000 599.8016 1799.7194 1726.2113 101.6850 -212360.8651 18323.0984 0.0000 0.0000 34364.4282 -155445.9212 298.0261 -189810.3494 -155353.3055 298.9887 -1.2004 35.0326 561687.3303 4.0149 4.0836 PRESSURE: 2430000 -56.1344 -142.144 57.3227 -142.145 -15.6882 4.0269 57.3232 4.02752 -161.187 GPRESSURE: 2430000 -22.901 -70.6395 65.6494 -95.6388 21.0351 32.7017 36.9178 -7.63864 -116.457 PRESSAVG: 2430000 8.36458 -6.53255 -14.326 -6.53255 11.8901 -11.6231 -14.326 -11.6231 -22.9013 GPRESSAVG: 2430000 8.32596 -6.4503 -15.0379 -6.65534 11.8421 -11.6738 -14.095 -11.2044 -22.5937 TIMING: 2430000 CPU: 6341.24, 0.00257846/step Wall: 6341.24, 0.00257846/step, 5.42194 hours remaining, 208.359375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2430000 603.4037 1719.3573 1737.0456 95.2486 -212661.1236 18427.9597 0.0000 0.0000 34448.6729 -155629.4359 298.7568 -190078.1088 -155537.5905 298.4532 -77.6697 -39.4411 563397.4876 -0.8822 -0.8085 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2430000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2430000 WRITING COORDINATES TO RESTART FILE AT STEP 2430000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2430000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2431000 -262.368 -31.1426 141.267 -31.1421 39.617 24.363 141.267 24.3612 -211.981 GPRESSURE: 2431000 -191.586 87.7147 131.52 -43.4158 99.7046 84.9604 90.744 -53.4817 -238.997 PRESSAVG: 2431000 -4.14952 32.5021 -39.6042 32.5021 -10.4984 12.8884 -39.6042 12.8884 23.3979 GPRESSAVG: 2431000 -4.05485 32.3591 -39.7455 32.5123 -10.2346 12.9159 -39.3454 12.9256 23.322 TIMING: 2431000 CPU: 6343.85, 0.00260449/step Wall: 6343.85, 0.00260449/step, 5.47593 hours remaining, 208.359375 MB of memory in use. ENERGY: 2431000 593.8151 1784.9252 1718.8083 104.8596 -212497.2554 18265.8050 0.0000 0.0000 34255.1802 -155773.8620 297.0787 -190029.0422 -155680.2337 297.6407 -144.9107 -110.2927 562965.8790 2.9166 3.0109 PRESSURE: 2432000 -61.5258 176 98.9327 176 -146.688 -22.4654 98.9321 -22.4639 103.265 GPRESSURE: 2432000 -68.0001 199.06 82.2786 115.067 -75.9589 -109.76 34.6115 -44.9366 148.294 PRESSAVG: 2432000 -14.9988 14.5036 -18.104 14.5037 -3.89444 0.191831 -18.1039 0.191855 17.0948 GPRESSAVG: 2432000 -15.2714 13.9831 -17.3255 14.4824 -3.77799 0.458712 -18.5332 -0.336057 17.3748 TIMING: 2432000 CPU: 6346.42, 0.00257588/step Wall: 6346.42, 0.00257588/step, 5.41508 hours remaining, 208.425781 MB of memory in use. ENERGY: 2432000 567.9381 1769.9627 1735.1207 89.4229 -212648.6768 18140.3402 0.0000 0.0000 34367.7487 -155978.1435 298.0549 -190345.8921 -155888.2767 297.6135 -34.9829 1.4450 558607.9004 -0.5995 -0.5582 LDB: ============= START OF LOAD BALANCING ============== 6350.35 LDB: ============== END OF LOAD BALANCING =============== 6350.35 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6350.35 LDB: ============= START OF LOAD BALANCING ============== 6350.61 LDB: Largest compute 5840 load 0.024007 is 20.1% of average load 0.119564 LDB: Average compute 0.001342 is 1.1% of average load 0.119564 LDB: TIME 6350.61 LOAD: AVG 0.119564 MAX 0.162384 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.906 MB LDB: TIME 6350.61 LOAD: AVG 0.119564 MAX 0.162384 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.934 MB LDB: TIME 6350.61 LOAD: AVG 0.119564 MAX 0.162384 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.934 MB LDB: ============== END OF LOAD BALANCING =============== 6350.61 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6350.62 PRESSURE: 2433000 59.554 -75.0922 5.14368 -75.0923 88.847 66.9487 5.14263 66.9489 -78.6089 GPRESSURE: 2433000 147.946 -71.5068 13.7747 27.2409 95.3958 91.6009 -27.5997 70.2288 -56.4945 PRESSAVG: 2433000 1.06435 -8.9365 -30.8556 -8.9365 10.9169 -14.9686 -30.8556 -14.9686 -17.5951 GPRESSAVG: 2433000 1.20393 -8.49731 -31.3243 -8.89028 10.989 -15.2164 -30.5312 -14.7352 -17.7101 TIMING: 2433000 CPU: 6349.01, 0.00258674/step Wall: 6349.01, 0.00258674/step, 5.43718 hours remaining, 206.980469 MB of memory in use. ENERGY: 2433000 593.2776 1751.5547 1749.3279 88.2149 -212687.6860 18244.6968 0.0000 0.0000 34333.9145 -155926.6995 297.7615 -190260.6141 -155832.6009 297.8832 23.2640 62.2823 558909.1526 -1.8713 -1.8390 PRESSURE: 2434000 88.2459 20.9273 -132.639 20.9275 198.573 -29.0287 -132.639 -29.0278 78.7883 GPRESSURE: 2434000 96.4037 46.9293 -103.671 48.351 243.29 -43.2303 -135.088 17.4294 110.945 PRESSAVG: 2434000 36.3223 -2.47131 -24.3579 -2.47132 -20.2516 16.1244 -24.3579 16.1244 -21.2191 GPRESSAVG: 2434000 36.0801 -2.38723 -24.0363 -2.28115 -20.3881 16.1697 -24.6545 15.7429 -21.3234 TIMING: 2434000 CPU: 6351.58, 0.00256976/step Wall: 6351.58, 0.00256976/step, 5.40077 hours remaining, 207.183594 MB of memory in use. ENERGY: 2434000 603.2599 1764.1069 1733.0631 105.7656 -212579.5230 18511.1459 0.0000 0.0000 34268.8738 -155593.3079 297.1974 -189862.1817 -155498.2199 297.7087 121.8690 150.2128 562904.8387 -1.7161 -1.8771 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2435000 WRITING COORDINATES TO RESTART FILE AT STEP 2435000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2435000 8.05421 38.6939 97.9921 38.6937 -160.735 -4.7635 97.9932 -4.76346 105.657 GPRESSURE: 2435000 87.455 5.5615 124.575 158.684 -140.439 34.6385 89.1659 -3.48206 100.273 PRESSAVG: 2435000 17.1263 -17.5483 -47.8312 -17.5483 0.821189 12.8968 -47.8312 12.8968 -0.655647 GPRESSAVG: 2435000 17.4974 -18.0372 -47.8227 -17.5829 0.583835 12.841 -47.6726 13.0106 -0.830231 TIMING: 2435000 CPU: 6354.16, 0.00257643/step Wall: 6354.16, 0.00257643/step, 5.41409 hours remaining, 207.308594 MB of memory in use. ENERGY: 2435000 562.9422 1769.9369 1735.8831 94.5392 -212507.1608 18236.2839 0.0000 0.0000 34576.6002 -155530.9754 299.8662 -190107.5756 -155445.7480 298.1245 -15.6746 15.7627 561215.1553 5.7640 5.7503 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2435000 WRITING VELOCITIES TO RESTART FILE AT STEP 2435000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2436000 125.538 26.8671 -126.504 26.867 218.656 19.2063 -126.504 19.2083 5.10367 GPRESSURE: 2436000 118.884 42.9854 -98.3574 62.4836 273.427 -41.9831 -56.4638 27.4325 58.1758 PRESSAVG: 2436000 20.6639 -9.79847 -30.0099 -9.79851 -12.1041 -24.8465 -30.01 -24.8465 -21.1844 GPRESSAVG: 2436000 20.511 -9.53852 -30.4002 -9.88215 -12.047 -24.7817 -30.2483 -24.6008 -21.0771 TIMING: 2436000 CPU: 6356.73, 0.00257518/step Wall: 6356.73, 0.00257518/step, 5.41074 hours remaining, 207.308594 MB of memory in use. ENERGY: 2436000 598.9167 1845.8041 1702.7909 110.6056 -212464.6685 18461.6900 0.0000 0.0000 34232.4090 -155512.4520 296.8812 -189744.8610 -155418.1978 298.7962 116.4323 150.1625 562453.0588 -4.2082 -4.2044 LDB: ============= START OF LOAD BALANCING ============== 6360.66 LDB: ============== END OF LOAD BALANCING =============== 6360.66 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6360.66 LDB: ============= START OF LOAD BALANCING ============== 6360.92 LDB: Largest compute 5840 load 0.024282 is 20.3% of average load 0.119576 LDB: Average compute 0.001341 is 1.1% of average load 0.119576 LDB: TIME 6360.92 LOAD: AVG 0.119576 MAX 0.160314 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.871 MB LDB: TIME 6360.92 LOAD: AVG 0.119576 MAX 0.160314 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.074 MB LDB: TIME 6360.92 LOAD: AVG 0.119576 MAX 0.160314 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.074 MB LDB: ============== END OF LOAD BALANCING =============== 6360.92 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6360.93 PRESSURE: 2437000 136.882 14.8229 29.4354 14.8227 -45.412 -37.1717 29.4371 -37.1713 230.979 GPRESSURE: 2437000 199.05 50.5079 -22.9539 72.9415 15.086 -77.6491 76.0432 -83.743 197.285 PRESSAVG: 2437000 -33.993 20.478 -5.09874 20.478 26.9576 -0.90145 -5.09872 -0.90143 2.60243 GPRESSAVG: 2437000 -33.9444 20.6264 -5.38654 20.4489 26.9128 -0.697116 -4.82983 -1.23812 2.43004 TIMING: 2437000 CPU: 6359.32, 0.0025863/step Wall: 6359.32, 0.0025863/step, 5.4334 hours remaining, 206.671875 MB of memory in use. ENERGY: 2437000 571.2091 1855.9882 1728.5303 108.6210 -212677.3468 18556.7527 0.0000 0.0000 34644.3681 -155211.8774 300.4539 -189856.2455 -155113.2797 299.1925 107.4832 137.1403 561218.1720 -1.4776 -1.5339 PRESSURE: 2438000 -92.4544 -89.7598 -0.626505 -89.7596 117.89 -82.0491 -0.626382 -82.0487 53.4323 GPRESSURE: 2438000 -25.9159 -20.2632 -44.074 -145.229 149.528 8.09026 8.07216 -117.565 60.3416 PRESSAVG: 2438000 -1.91356 -18.9375 -32.9878 -18.9375 2.74043 20.9881 -32.9879 20.9881 0.212293 GPRESSAVG: 2438000 -1.86705 -18.8019 -32.8644 -19.3483 2.93957 21.0555 -33.0159 20.701 -0.0685744 TIMING: 2438000 CPU: 6361.89, 0.00257567/step Wall: 6361.89, 0.00257567/step, 5.41034 hours remaining, 206.671875 MB of memory in use. ENERGY: 2438000 593.7380 1834.6692 1723.1538 91.7400 -212262.1073 18268.3803 0.0000 0.0000 34466.3050 -155284.1211 298.9097 -189750.4261 -155191.2653 299.5170 26.2892 61.3180 563082.7848 0.3464 0.3346 PRESSURE: 2439000 -194.835 -56.3542 -83.1665 -56.3546 -137.103 34.9914 -83.1654 34.9921 -94.3637 GPRESSURE: 2439000 -158.101 -102.173 11.1932 41.7855 -74.2614 4.4068 -150.215 -47.7128 -89.0354 PRESSAVG: 2439000 -9.03669 3.44968 -39.2455 3.44969 24.2184 -17.6826 -39.2454 -17.6826 -3.72424 GPRESSAVG: 2439000 -9.10228 3.85854 -38.7939 3.42808 23.9967 -18.0818 -39.6095 -17.1518 -3.45004 TIMING: 2439000 CPU: 6364.47, 0.00257428/step Wall: 6364.47, 0.00257428/step, 5.40669 hours remaining, 206.671875 MB of memory in use. ENERGY: 2439000 627.9714 1725.7790 1719.2395 95.6992 -212235.1677 18163.9837 0.0000 0.0000 34624.4217 -155278.0732 300.2809 -189902.4949 -155184.9046 298.8619 -142.1006 -107.1324 561540.1066 3.8192 3.8148 PRESSURE: 2440000 -88.6736 36.0884 -42.2761 36.089 117.558 45.3534 -42.2752 45.3529 -339.176 GPRESSURE: 2440000 -28.2763 62.4437 -95.4265 89.3286 120.848 106.465 -59.6155 -44.2633 -309.759 PRESSAVG: 2440000 -7.60048 20.0789 -0.068972 20.079 35.1063 21.373 -0.0689512 21.373 -43.3174 GPRESSAVG: 2440000 -7.73001 19.44 -0.174838 20.8639 34.9687 21.5446 -0.000187448 21.3188 -42.8866 TIMING: 2440000 CPU: 6367.03, 0.0025631/step Wall: 6367.03, 0.0025631/step, 5.3825 hours remaining, 206.671875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2440000 578.7456 1772.3920 1744.0826 95.9961 -212025.4989 18010.3787 0.0000 0.0000 34615.9064 -155207.9976 300.2071 -189823.9039 -155114.8391 299.6361 -103.4306 -72.3958 560548.8805 -5.2705 -5.2160 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2440000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2440000 WRITING COORDINATES TO RESTART FILE AT STEP 2440000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2440000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 6371.02 LDB: ============== END OF LOAD BALANCING =============== 6371.02 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6371.02 LDB: ============= START OF LOAD BALANCING ============== 6371.28 LDB: Largest compute 5840 load 0.022304 is 18.6% of average load 0.119621 LDB: Average compute 0.001344 is 1.1% of average load 0.119621 LDB: TIME 6371.29 LOAD: AVG 0.119621 MAX 0.160319 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.703 MB LDB: TIME 6371.29 LOAD: AVG 0.119621 MAX 0.160319 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.703 MB LDB: TIME 6371.29 LOAD: AVG 0.119621 MAX 0.160319 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.703 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6371.29 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6371.29 PRESSURE: 2441000 28.8791 47.3744 -116.184 47.3744 202.37 23.0411 -116.183 23.0414 -2.97618 GPRESSURE: 2441000 70.0783 24.996 -145.739 18.7276 185.654 -72.5296 -118.741 24.6967 72.96 PRESSAVG: 2441000 -18.2911 -50.5834 4.26429 -50.5833 25.6016 8.40904 4.26427 8.40907 -14.257 GPRESSAVG: 2441000 -18.2939 -50.2009 3.87701 -50.9286 25.7086 8.12616 4.4399 8.24649 -14.4624 TIMING: 2441000 CPU: 6369.68, 0.00264894/step Wall: 6369.68, 0.00264894/step, 5.56203 hours remaining, 207.558594 MB of memory in use. ENERGY: 2441000 612.0758 1793.9124 1695.7525 106.0335 -212663.6016 18475.2978 0.0000 0.0000 34767.6014 -155212.9283 301.5227 -189980.5297 -155118.1734 299.5457 76.0908 109.5642 562739.1310 -2.3155 -2.3492 PRESSURE: 2442000 -165.208 73.5106 -23.7298 73.5105 -34.4364 -21.9861 -23.7301 -21.9858 -113.236 GPRESSURE: 2442000 -104.843 60.6682 9.28524 73.0988 2.57675 -18.9387 64.4614 -56.348 -115.083 PRESSAVG: 2442000 24.1462 24.0202 23.8699 24.0201 11.6987 -0.630999 23.8699 -0.630961 -13.1902 GPRESSAVG: 2442000 24.2841 23.6817 24.0948 24.4746 11.7573 -0.680923 24.2218 -1.04419 -13.3996 TIMING: 2442000 CPU: 6372.24, 0.00256256/step Wall: 6372.24, 0.00256256/step, 5.37995 hours remaining, 207.628906 MB of memory in use. ENERGY: 2442000 611.7238 1814.5486 1735.5973 106.8153 -211959.9818 17934.9332 0.0000 0.0000 34332.8233 -155423.5403 297.7520 -189756.3636 -155330.9542 299.5278 -104.2936 -72.4497 560955.8842 7.5516 7.5473 PRESSURE: 2443000 160.583 143.634 -112.161 143.632 68.4806 -96.7957 -112.16 -96.7961 40.9809 GPRESSURE: 2443000 292.981 133.109 -92.7891 194.085 73.2797 -2.72358 -176.491 -134.662 9.84215 PRESSAVG: 2443000 9.02517 0.979042 18.4836 0.979035 -40.443 2.21895 18.4836 2.21896 41.9987 GPRESSAVG: 2443000 9.23258 0.876421 18.4261 0.619385 -40.6085 1.99713 18.3925 2.23324 42.0098 TIMING: 2443000 CPU: 6374.8, 0.00256148/step Wall: 6374.8, 0.00256148/step, 5.37697 hours remaining, 207.628906 MB of memory in use. ENERGY: 2443000 621.9159 1775.6301 1709.2511 104.6774 -212633.2221 18402.1708 0.0000 0.0000 34295.5034 -155724.0735 297.4284 -190019.5769 -155641.8344 298.3675 90.0147 125.3676 560670.3392 3.5270 3.5446 PRESSURE: 2444000 164.321 52.5961 -16.9876 52.5952 -112.361 10.5661 -16.9879 10.5673 95.8031 GPRESSURE: 2444000 183.318 131.958 13.3754 54.3762 -41.1428 -12.4213 -16.8929 -36.012 113.096 PRESSAVG: 2444000 -25.27 11.4368 47.7131 11.4368 13.739 -16.3051 47.7131 -16.3051 3.36737 GPRESSAVG: 2444000 -25.5818 11.4959 47.6494 11.6085 14.0843 -15.7324 47.5342 -16.6057 3.11827 TIMING: 2444000 CPU: 6377.36, 0.00255999/step Wall: 6377.36, 0.00255999/step, 5.37314 hours remaining, 207.628906 MB of memory in use. ENERGY: 2444000 576.1762 1790.3498 1737.1042 98.4165 -212270.7569 18255.1066 0.0000 0.0000 34371.3131 -155442.2905 298.0859 -189813.6036 -155350.2798 298.6552 49.2544 85.0904 560529.4615 -2.7212 -2.7931 LDB: ============= START OF LOAD BALANCING ============== 6381.28 LDB: ============== END OF LOAD BALANCING =============== 6381.28 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6381.29 LDB: ============= START OF LOAD BALANCING ============== 6381.54 LDB: Largest compute 5840 load 0.022694 is 19.0% of average load 0.119685 LDB: Average compute 0.001344 is 1.1% of average load 0.119685 LDB: TIME 6381.55 LOAD: AVG 0.119685 MAX 0.159445 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.926 MB LDB: TIME 6381.55 LOAD: AVG 0.119685 MAX 0.159445 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.129 MB LDB: TIME 6381.55 LOAD: AVG 0.119685 MAX 0.159445 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.129 MB LDB: ============== END OF LOAD BALANCING =============== 6381.55 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6381.55 PRESSURE: 2445000 -112.917 -89.1466 141.322 -89.1472 203.474 -0.789272 141.322 -0.79103 7.02506 GPRESSURE: 2445000 -93.0428 -143.264 168.138 -151.262 205.458 -0.9987 84.8869 18.4229 75.8652 PRESSAVG: 2445000 -6.73443 -3.05483 36.7171 -3.05482 19.0649 6.5366 36.7171 6.53657 17.808 GPRESSAVG: 2445000 -6.64223 -3.1385 36.09 -3.23377 18.8203 6.2331 37.0502 6.75531 17.8894 TIMING: 2445000 CPU: 6379.94, 0.00257498/step Wall: 6379.94, 0.00257498/step, 5.40389 hours remaining, 206.695312 MB of memory in use. ENERGY: 2445000 606.7926 1766.3858 1708.4459 92.7195 -212117.1267 18348.4395 0.0000 0.0000 34530.5530 -155063.7904 299.4669 -189594.3434 -154972.3823 299.6592 32.5273 62.7600 561413.2738 10.0462 10.0225 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2445000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2445000 WRITING COORDINATES TO RESTART FILE AT STEP 2445000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2445000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2446000 -443.372 1.20259 -205.442 1.20232 145.283 139.747 -205.441 139.747 -280.01 GPRESSURE: 2446000 -371.608 96.5891 -223.893 -1.50307 103.216 144.989 -185.728 73.3835 -200.651 PRESSAVG: 2446000 -9.09371 -10.6377 -5.00999 -10.6376 -7.32043 19.546 -5.01 19.546 24.4574 GPRESSAVG: 2446000 -9.00791 -10.2776 -4.91876 -10.5482 -7.53801 19.7324 -5.06848 19.2556 24.7196 TIMING: 2446000 CPU: 6384.99, 0.00504769/step Wall: 6384.99, 0.00504769/step, 10.5917 hours remaining, 207.023438 MB of memory in use. ENERGY: 2446000 599.9356 1825.6731 1736.0924 103.4894 -212243.3133 18111.3782 0.0000 0.0000 34621.3293 -155245.4152 300.2541 -189866.7445 -155151.0203 300.0982 -192.6995 -156.3479 563348.9326 2.6811 2.7246 PRESSURE: 2447000 110.925 -82.9704 -50.0001 -82.9698 -4.31589 -25.7041 -49.9987 -25.7035 -23.6103 GPRESSURE: 2447000 149.741 -30.606 -30.8253 -92.1196 -0.401527 -77.8643 -64.3177 -51.4404 26.7361 PRESSAVG: 2447000 -6.13872 16.3117 -6.06237 16.3116 29.0849 21.2292 -6.06241 21.2292 3.96879 GPRESSAVG: 2447000 -5.85108 16.3644 -6.01036 16.5308 29.0443 20.9256 -6.23127 21.4088 3.55607 TIMING: 2447000 CPU: 6387.55, 0.00256898/step Wall: 6387.55, 0.00256898/step, 5.38987 hours remaining, 207.023438 MB of memory in use. ENERGY: 2447000 621.3357 1807.0178 1726.7676 96.6567 -212013.5152 18167.3091 0.0000 0.0000 34468.7278 -155125.7005 298.9307 -189594.4283 -155034.7622 300.0029 27.6664 58.6917 561567.7684 8.9717 8.9164 PRESSURE: 2448000 -190.197 -45.0753 -54.0804 -45.0755 -52.07 16.546 -54.0802 16.5482 -102.876 GPRESSURE: 2448000 -157.77 18.8184 -133.896 -103.117 -26.0133 -66.82 -9.1915 20.49 -65.729 PRESSAVG: 2448000 -23.3067 5.86886 12.9212 5.86887 23.498 14.0662 12.9212 14.0662 3.27854 GPRESSAVG: 2448000 -23.6269 5.68536 12.7896 5.41204 23.6337 14.2827 13.3082 14.0067 3.34228 TIMING: 2448000 CPU: 6390.12, 0.00256635/step Wall: 6390.12, 0.00256635/step, 5.38363 hours remaining, 207.039062 MB of memory in use. ENERGY: 2448000 593.3965 1783.2862 1736.0069 101.1025 -211864.8816 17893.9050 0.0000 0.0000 34756.9193 -155000.2653 301.4300 -189757.1845 -154905.0560 300.3219 -115.0479 -83.1709 561867.1990 1.1566 1.1164 LDB: ============= START OF LOAD BALANCING ============== 6394.04 LDB: ============== END OF LOAD BALANCING =============== 6394.04 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6394.04 LDB: ============= START OF LOAD BALANCING ============== 6394.3 LDB: Largest compute 5840 load 0.022810 is 19.1% of average load 0.119685 LDB: Average compute 0.001344 is 1.1% of average load 0.119685 LDB: TIME 6394.31 LOAD: AVG 0.119685 MAX 0.1608 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.895 MB LDB: TIME 6394.31 LOAD: AVG 0.119685 MAX 0.1608 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.898 MB LDB: TIME 6394.31 LOAD: AVG 0.119685 MAX 0.1608 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.898 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6394.31 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6394.31 PRESSURE: 2449000 -163.76 12.2265 -21.1971 12.2263 2.13093 69.9854 -21.1975 69.9846 -289.719 GPRESSURE: 2449000 -182.168 -29.8597 -50.7281 -3.84004 45.1623 75.0724 -98.813 2.10909 -220.977 PRESSAVG: 2449000 42.6368 20.3591 -3.76837 20.3591 17.117 11.1159 -3.7684 11.116 -39.4811 GPRESSAVG: 2449000 42.2599 20.5053 -3.65418 20.2856 17.3855 10.7117 -4.1874 11.1511 -39.3018 TIMING: 2449000 CPU: 6392.7, 0.00258047/step Wall: 6392.7, 0.00258047/step, 5.41254 hours remaining, 207.570312 MB of memory in use. ENERGY: 2449000 604.2282 1776.6113 1718.7150 94.7464 -212038.0466 18029.2171 0.0000 0.0000 34536.8790 -155277.6498 299.5217 -189814.5288 -155187.9832 299.9896 -150.4495 -119.3276 562777.3523 6.7576 6.7812 PRESSURE: 2450000 -192.499 -2.22331 -124.125 -2.22358 -18.3619 -44.4341 -124.124 -44.4345 92.7983 GPRESSURE: 2450000 -159.301 -110.528 -135.567 72.2879 -6.40701 22.4512 -50.9684 -29.9065 147.357 PRESSAVG: 2450000 12.2456 31.0661 -17.1637 31.066 7.39459 -34.9331 -17.1637 -34.9331 -21.8755 GPRESSAVG: 2450000 12.1629 31.7784 -17.0137 30.652 7.22165 -34.3498 -17.2007 -34.8795 -21.6163 TIMING: 2450000 CPU: 6395.27, 0.00257359/step Wall: 6395.27, 0.00257359/step, 5.39739 hours remaining, 207.773438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2450000 606.9810 1883.3544 1740.7254 101.8057 -212099.8688 18079.2183 0.0000 0.0000 34609.5046 -155078.2794 300.1516 -189687.7840 -154976.9238 299.6552 -39.3541 -6.1169 561391.3479 -0.7451 -0.7439 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2450000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2450000 WRITING COORDINATES TO RESTART FILE AT STEP 2450000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2450000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2451000 -145.585 33.5625 18.7083 33.5625 -162.565 60.4082 18.7087 60.409 -471.93 GPRESSURE: 2451000 -67.9389 12.2736 -69.0527 38.1167 -145.983 68.4906 -8.24951 3.9125 -459.42 PRESSAVG: 2451000 32.8428 28.6165 1.57822 28.6165 -18.3607 7.65163 1.57826 7.65164 -29.0422 GPRESSAVG: 2451000 33.285 27.956 1.32963 29.1081 -18.4293 7.14108 1.2705 7.78589 -29.2983 TIMING: 2451000 CPU: 6397.86, 0.00258467/step Wall: 6397.86, 0.00258467/step, 5.41992 hours remaining, 207.773438 MB of memory in use. ENERGY: 2451000 633.5658 1777.4545 1735.5703 102.7135 -212045.8273 18021.1059 0.0000 0.0000 34764.6737 -155010.7434 301.4973 -189775.4171 -154918.9174 300.4122 -260.0266 -224.4471 562942.0044 -4.8534 -4.8142 PRESSURE: 2452000 11.3632 242.142 -125.168 242.141 -299.715 -27.4209 -125.167 -27.4197 -74.9072 GPRESSURE: 2452000 58.3473 207.916 -60.8227 202.143 -287.943 -55.8554 -147.152 -61.1934 -34.7671 PRESSAVG: 2452000 11.7745 12.1484 10.0544 12.1484 -19.4339 8.40937 10.0544 8.40935 -4.48001 GPRESSAVG: 2452000 11.3655 12.1627 10.4264 12.0257 -19.5644 8.55904 9.93999 8.65007 -4.0491 TIMING: 2452000 CPU: 6400.43, 0.00257043/step Wall: 6400.43, 0.00257043/step, 5.38933 hours remaining, 207.773438 MB of memory in use. ENERGY: 2452000 610.4387 1828.1981 1729.3482 106.2488 -212045.3468 17995.2875 0.0000 0.0000 34708.8175 -155067.0080 301.0129 -189775.8255 -154973.8925 300.3950 -121.0861 -88.1209 562546.9718 -4.0465 -4.0827 LDB: ============= START OF LOAD BALANCING ============== 6404.35 LDB: ============== END OF LOAD BALANCING =============== 6404.35 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6404.36 LDB: ============= START OF LOAD BALANCING ============== 6404.61 LDB: Largest compute 5840 load 0.024263 is 20.3% of average load 0.119579 LDB: Average compute 0.001343 is 1.1% of average load 0.119579 LDB: TIME 6404.62 LOAD: AVG 0.119579 MAX 0.161129 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.672 MB LDB: TIME 6404.62 LOAD: AVG 0.119579 MAX 0.161129 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.672 MB LDB: TIME 6404.62 LOAD: AVG 0.119579 MAX 0.161129 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.672 MB LDB: ============== END OF LOAD BALANCING =============== 6404.62 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6404.62 PRESSURE: 2453000 -52.924 -80.785 64.049 -80.7854 69.0499 76.365 64.0498 76.3656 101.152 GPRESSURE: 2453000 44.7896 0.712258 48.7524 -218.52 58.7194 58.0098 72.0182 94.9834 116.937 PRESSAVG: 2453000 -41.2053 3.90928 -28.1839 3.90923 30.969 19.3612 -28.1839 19.3612 16.9644 GPRESSAVG: 2453000 -41.0824 4.12356 -28.4056 3.72337 31.2431 19.2623 -27.9757 19.2387 16.5669 TIMING: 2453000 CPU: 6403.01, 0.00258296/step Wall: 6403.01, 0.00258296/step, 5.41489 hours remaining, 208.210938 MB of memory in use. ENERGY: 2453000 627.7209 1831.2168 1765.6394 103.1713 -212491.8949 18431.0183 0.0000 0.0000 34719.7589 -155013.3693 301.1078 -189733.1282 -154927.2594 299.8559 39.0926 73.4819 561764.9163 2.2427 2.2425 PRESSURE: 2454000 -201.098 -20.6524 169.31 -20.6522 -21.8156 -5.23513 169.31 -5.23542 -115.467 GPRESSURE: 2454000 -110.646 -24.6431 131.036 -1.95669 -21.2249 -123.9 194.12 73.3803 -100.938 PRESSAVG: 2454000 17.2816 -26.889 -17.3867 -26.889 -7.80696 25.5199 -17.3867 25.5199 -7.78731 GPRESSAVG: 2454000 17.213 -26.9722 -17.5719 -26.4669 -7.89625 25.3977 -17.1751 25.6061 -7.78376 TIMING: 2454000 CPU: 6405.58, 0.00256926/step Wall: 6405.58, 0.00256926/step, 5.38545 hours remaining, 208.414062 MB of memory in use. ENERGY: 2454000 596.3647 1794.6759 1754.3466 107.2751 -211761.0459 18028.6778 0.0000 0.0000 34331.8627 -155147.8431 297.7437 -189479.7058 -155055.4285 300.2428 -112.7933 -77.6030 561327.1324 0.5624 0.5110 PRESSURE: 2455000 -35.027 113.789 165.294 113.79 -162.168 83.023 165.293 83.0229 -114.346 GPRESSURE: 2455000 -5.64142 40.2447 129.985 119.64 -180.627 47.6944 187.364 119.064 -29.2691 PRESSAVG: 2455000 10.1617 12.8971 -20.0078 12.8971 23.65 14.8584 -20.0077 14.8584 -30.3536 GPRESSAVG: 2455000 9.84455 12.9643 -19.8073 12.4436 23.7134 15.3409 -19.955 14.7478 -30.151 TIMING: 2455000 CPU: 6408.15, 0.00257027/step Wall: 6408.15, 0.00257027/step, 5.38687 hours remaining, 208.414062 MB of memory in use. ENERGY: 2455000 620.8630 1803.3524 1732.8893 107.0831 -211920.9588 18070.7357 0.0000 0.0000 34522.6991 -155063.3361 299.3987 -189586.0352 -154972.9891 299.2500 -103.8469 -71.8458 563430.6921 1.1527 1.1357 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2455000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2455000 WRITING COORDINATES TO RESTART FILE AT STEP 2455000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2455000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2456000 -211.227 -25.5255 -9.1046 -25.5258 -34.2044 -9.07306 -9.10492 -9.07355 -80.8802 GPRESSURE: 2456000 -190.509 33.0029 -59.8677 -113.493 -38.1461 70.3096 -8.59137 5.6554 -2.92426 PRESSAVG: 2456000 -17.0083 -14.2612 -1.43666 -14.2612 25.95 -13.1536 -1.4367 -13.1536 -2.55414 GPRESSAVG: 2456000 -16.9201 -14.323 -1.72767 -14.1327 25.7518 -13.5813 -0.93177 -13.1138 -2.57362 TIMING: 2456000 CPU: 6410.79, 0.00263766/step Wall: 6410.79, 0.00263766/step, 5.52736 hours remaining, 208.742188 MB of memory in use. ENERGY: 2456000 619.9819 1833.6293 1711.3646 97.7996 -212139.8170 18109.4546 0.0000 0.0000 34526.1437 -155241.4433 299.4286 -189767.5869 -155141.0323 299.0850 -108.7707 -77.1929 561995.0829 2.1292 2.0860 LDB: ============= START OF LOAD BALANCING ============== 6414.72 LDB: ============== END OF LOAD BALANCING =============== 6414.72 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6414.72 LDB: ============= START OF LOAD BALANCING ============== 6414.98 LDB: Largest compute 5840 load 0.022192 is 18.6% of average load 0.119594 LDB: Average compute 0.001348 is 1.1% of average load 0.119594 LDB: TIME 6414.98 LOAD: AVG 0.119594 MAX 0.164012 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.723 MB LDB: TIME 6414.98 LOAD: AVG 0.119594 MAX 0.164012 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.926 MB LDB: TIME 6414.98 LOAD: AVG 0.119594 MAX 0.164012 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.926 MB LDB: ============== END OF LOAD BALANCING =============== 6414.98 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6414.99 PRESSURE: 2457000 -286.136 -57.5931 -119.611 -57.5925 -81.6302 10.0988 -119.611 10.0988 -170.632 GPRESSURE: 2457000 -264.969 -111.452 -136.1 5.38993 -50.372 -2.49541 -123.114 34.4294 -123.516 PRESSAVG: 2457000 -5.9343 -5.63237 7.13216 -5.63236 28.8897 -17.8559 7.13219 -17.8559 -4.28296 GPRESSAVG: 2457000 -5.83541 -5.71248 7.58986 -5.39008 28.8139 -17.2913 6.64142 -17.9253 -4.37776 TIMING: 2457000 CPU: 6413.37, 0.00258212/step Wall: 6413.37, 0.00258212/step, 5.41026 hours remaining, 206.671875 MB of memory in use. ENERGY: 2457000 626.8305 1808.2819 1722.4933 97.6015 -211614.3355 17918.8216 0.0000 0.0000 34610.8258 -154829.4810 300.1630 -189440.3067 -154732.9654 300.5261 -179.4662 -146.2858 564193.6963 6.2241 6.2002 PRESSURE: 2458000 -101.5 35.082 7.37529 35.081 -121.225 6.34469 7.37489 6.34523 16.1699 GPRESSURE: 2458000 -54.8543 30.5116 -81.9899 50.6555 -133.047 -39.0666 23.4947 87.4338 79.9 PRESSAVG: 2458000 1.19775 -6.45129 17.6522 -6.45131 -19.598 -31.7948 17.6522 -31.7947 27.6123 GPRESSAVG: 2458000 1.03267 -6.41352 17.1276 -6.48911 -19.5184 -32.5298 17.9097 -31.3558 27.8674 TIMING: 2458000 CPU: 6415.94, 0.00256552/step Wall: 6415.94, 0.00256552/step, 5.37476 hours remaining, 207.097656 MB of memory in use. ENERGY: 2458000 646.2367 1773.6146 1715.4376 110.0888 -212108.9573 18295.0961 0.0000 0.0000 34440.6658 -155127.8176 298.6873 -189568.4835 -155031.8812 300.5574 -68.8517 -36.0005 563189.8396 3.0707 3.1272 PRESSURE: 2459000 -171.402 53.1243 71.0267 53.1249 -126.53 93.2152 71.0265 93.216 -12.7261 GPRESSURE: 2459000 -163.345 0.827179 38.4156 90.452 -68.552 54.534 43.5889 62.0611 23.4446 PRESSAVG: 2459000 -3.47035 -23.7957 9.22404 -23.7957 -9.78324 -7.31294 9.22406 -7.31293 -2.58369 GPRESSAVG: 2459000 -3.37896 -24.2277 8.89314 -23.4647 -9.61149 -6.81693 9.21058 -7.19185 -3.23497 TIMING: 2459000 CPU: 6418.51, 0.00257125/step Wall: 6418.51, 0.00257125/step, 5.38606 hours remaining, 207.097656 MB of memory in use. ENERGY: 2459000 604.5930 1719.7655 1724.6001 89.6866 -212119.3279 18271.7053 0.0000 0.0000 34618.7306 -155090.2467 300.2316 -189708.9773 -154989.6529 300.0173 -103.5528 -69.4840 563251.1034 -5.2791 -5.4085 PRESSURE: 2460000 -73.8247 -103.935 -4.4943 -103.936 14.3236 27.6622 -4.49598 27.6619 -17.369 GPRESSURE: 2460000 43.3906 -197.001 -2.5357 -125.065 47.3756 4.00319 24.0984 43.4795 -75.5015 PRESSAVG: 2460000 -4.52415 -25.9297 5.78576 -25.9297 33.7358 -28.4685 5.78579 -28.4685 -14.8613 GPRESSAVG: 2460000 -4.72606 -25.434 6.52382 -26.1512 33.7418 -28.5615 5.72085 -28.585 -14.7634 TIMING: 2460000 CPU: 6421.08, 0.00257095/step Wall: 6421.08, 0.00257095/step, 5.38471 hours remaining, 207.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2460000 577.1228 1818.5980 1727.5139 110.4295 -212048.1573 18191.1686 0.0000 0.0000 34601.1750 -155022.1495 300.0793 -189623.3245 -154930.5520 299.7513 -25.6234 5.0882 562422.1908 4.7835 4.7508 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2460000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2460000 WRITING COORDINATES TO RESTART FILE AT STEP 2460000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2460000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 6425.04 LDB: ============== END OF LOAD BALANCING =============== 6425.04 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6425.04 LDB: ============= START OF LOAD BALANCING ============== 6425.3 LDB: Largest compute 5840 load 0.024061 is 20.1% of average load 0.119674 LDB: Average compute 0.001339 is 1.1% of average load 0.119674 LDB: TIME 6425.31 LOAD: AVG 0.119674 MAX 0.159877 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.672 MB LDB: TIME 6425.31 LOAD: AVG 0.119674 MAX 0.159877 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.875 MB LDB: TIME 6425.31 LOAD: AVG 0.119674 MAX 0.159877 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.875 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6425.31 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6425.31 PRESSURE: 2461000 11.1334 -74.4275 -54.0279 -74.427 -37.2135 60.8073 -54.0276 60.8065 -135.317 GPRESSURE: 2461000 75.4857 -50.7574 -44.0829 -78.1343 -26.3194 136.439 -83.3336 -33.3941 -114.143 PRESSAVG: 2461000 -3.05988 -6.43248 -37.5147 -6.43251 -1.72204 6.75943 -37.5147 6.75945 -3.77897 GPRESSAVG: 2461000 -2.96881 -6.49376 -38.0543 -6.78569 -1.49035 6.97567 -37.4686 6.49782 -3.87268 TIMING: 2461000 CPU: 6423.7, 0.00262273/step Wall: 6423.7, 0.00262273/step, 5.49243 hours remaining, 209.496094 MB of memory in use. ENERGY: 2461000 619.6289 1761.6587 1743.4256 99.3071 -211793.9325 18106.2877 0.0000 0.0000 34117.5858 -155346.0387 295.8854 -189463.6245 -155256.7224 299.8736 -53.7991 -21.6590 562022.0434 -2.8536 -2.7773 PRESSURE: 2462000 50.7481 120.567 -151.161 120.566 -47.2738 -7.89947 -151.162 -7.89969 -27.9088 GPRESSURE: 2462000 20.6661 160.105 -249.61 112.977 13.4559 51.6122 -114.195 -49.2123 53.1162 PRESSAVG: 2462000 22.583 11.9683 -31.1057 11.9682 -15.4928 0.59422 -31.1057 0.594221 2.51378 GPRESSAVG: 2462000 22.7229 12.0719 -30.9883 11.9229 -15.4379 0.567072 -31.2903 0.86056 2.68088 TIMING: 2462000 CPU: 6426.27, 0.00257178/step Wall: 6426.27, 0.00257178/step, 5.38502 hours remaining, 209.789062 MB of memory in use. ENERGY: 2462000 615.6081 1807.0801 1723.7500 100.5570 -212199.8908 18259.9726 0.0000 0.0000 34587.0640 -155105.8590 299.9570 -189692.9230 -155004.3019 299.7696 -8.1448 29.0794 562762.1289 3.2013 3.3220 PRESSURE: 2463000 -56.2854 66.7292 111.37 66.7299 -219.116 -46.4971 111.37 -46.4966 -355.956 GPRESSURE: 2463000 -49.1066 -7.48112 52.3542 102.892 -170.042 -30.3748 137.71 -66.3915 -310.139 PRESSAVG: 2463000 -21.4397 11.0588 -26.3754 11.0588 -14.2694 18.1855 -26.3754 18.1855 18.3503 GPRESSAVG: 2463000 -21.4211 10.9248 -25.5784 11.2165 -14.1445 18.0609 -26.734 18.3193 18.491 TIMING: 2463000 CPU: 6428.85, 0.00257777/step Wall: 6428.85, 0.00257777/step, 5.39686 hours remaining, 209.855469 MB of memory in use. ENERGY: 2463000 608.6812 1817.2635 1738.9848 105.5584 -212297.1946 18024.3049 0.0000 0.0000 34608.3717 -155394.0300 300.1417 -190002.4017 -155298.8501 299.5647 -210.4522 -176.4293 562039.7185 -5.7863 -5.6915 PRESSURE: 2464000 -169.154 5.78475 10.1545 5.78393 -273.527 -70.7448 10.1536 -70.746 -205.285 GPRESSURE: 2464000 -110.762 124.341 72.6211 -53.0192 -245.874 -115.868 -26.0585 -94.5584 -186.738 PRESSAVG: 2464000 1.49424 5.83464 -13.2895 5.8346 -3.83442 -43.8825 -13.2895 -43.8825 18.0957 GPRESSAVG: 2464000 1.64964 6.09348 -13.9746 5.73408 -4.11129 -43.9949 -13.2677 -43.9705 18.173 TIMING: 2464000 CPU: 6431.43, 0.0025799/step Wall: 6431.43, 0.0025799/step, 5.4006 hours remaining, 209.855469 MB of memory in use. ENERGY: 2464000 611.5178 1790.6094 1733.2847 104.9060 -212233.8661 18039.6265 0.0000 0.0000 34652.0259 -155301.8958 300.5203 -189953.9217 -155208.8957 298.6337 -215.9886 -181.1246 562169.9764 5.2518 5.2371 LDB: ============= START OF LOAD BALANCING ============== 6435.36 LDB: ============== END OF LOAD BALANCING =============== 6435.36 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6435.36 LDB: ============= START OF LOAD BALANCING ============== 6435.62 LDB: Largest compute 5840 load 0.023965 is 20.0% of average load 0.119649 LDB: Average compute 0.001338 is 1.1% of average load 0.119649 LDB: TIME 6435.62 LOAD: AVG 0.119649 MAX 0.161844 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.234 MB LDB: TIME 6435.62 LOAD: AVG 0.119649 MAX 0.161844 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.238 MB LDB: TIME 6435.62 LOAD: AVG 0.119649 MAX 0.161844 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.238 MB LDB: ============== END OF LOAD BALANCING =============== 6435.62 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6435.63 PRESSURE: 2465000 -279.272 -145.203 -107.829 -145.203 -337.752 -140.848 -107.829 -140.848 -228.743 GPRESSURE: 2465000 -319.681 -123.815 -178.467 -171.229 -242.149 -145.892 -50.0065 -86.0722 -185.58 PRESSAVG: 2465000 10.4234 5.75033 -16.9829 5.75034 -34.822 -7.61182 -16.9829 -7.61184 34.6015 GPRESSAVG: 2465000 10.404 5.34117 -17.1174 6.28166 -34.858 -7.77722 -16.7595 -7.33337 34.8515 TIMING: 2465000 CPU: 6434.02, 0.00258864/step Wall: 6434.02, 0.00258864/step, 5.41817 hours remaining, 206.980469 MB of memory in use. ENERGY: 2465000 599.1615 1810.0753 1713.9516 96.7225 -212207.4341 17931.5840 0.0000 0.0000 34499.1938 -155556.7453 299.1949 -190055.9391 -155469.4493 298.6726 -281.9227 -249.1365 563022.8841 3.4009 3.4659 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2465000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2465000 WRITING COORDINATES TO RESTART FILE AT STEP 2465000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2465000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2466000 -120.398 22.8309 41.1001 22.8306 -171.618 97.1755 41.1003 97.1774 -37.0733 GPRESSURE: 2466000 -79.503 48.8789 0.323196 72.63 -131.346 121.13 94.593 79.9284 -20.3518 PRESSAVG: 2466000 4.29429 13.6627 9.42086 13.6627 3.85398 -48.5112 9.42086 -48.5112 -21.2862 GPRESSAVG: 2466000 4.27738 13.5727 9.74473 13.3128 4.05347 -48.3685 9.39375 -48.5409 -21.4596 TIMING: 2466000 CPU: 6437.35, 0.00333433/step Wall: 6437.35, 0.00333433/step, 6.97802 hours remaining, 207.277344 MB of memory in use. ENERGY: 2466000 614.4042 1784.7048 1714.3782 106.6249 -212388.7245 18227.9261 0.0000 0.0000 34561.1227 -155379.5636 299.7320 -189940.6863 -155289.0409 297.7847 -109.6962 -77.0668 562726.7641 -4.3793 -4.3763 PRESSURE: 2467000 -12.1215 63.8136 13.5705 63.8128 136.726 108.174 13.5693 108.173 -37.985 GPRESSURE: 2467000 42.8417 124.198 62.8114 48.5219 159.075 101.024 8.04417 165.571 -20.5681 PRESSAVG: 2467000 7.66037 14.9302 -11.0044 14.9301 6.77496 -11.4308 -11.0044 -11.4308 -20.8244 GPRESSAVG: 2467000 8.00727 14.7133 -10.7672 15.1912 6.57645 -11.4389 -11.3272 -11.3627 -21.1089 TIMING: 2467000 CPU: 6439.93, 0.00257754/step Wall: 6439.93, 0.00257754/step, 5.39351 hours remaining, 207.277344 MB of memory in use. ENERGY: 2467000 574.4268 1804.9120 1750.4780 109.4644 -212072.3639 18291.9251 0.0000 0.0000 34515.4499 -155025.7077 299.3359 -189541.1576 -154934.2308 299.7193 28.8731 60.4494 563599.7320 -2.1297 -2.1751 PRESSURE: 2468000 -50.9307 -81.3109 35.7062 -81.3103 15.2653 94.5352 35.7073 94.5354 -88.9338 GPRESSURE: 2468000 -6.2761 -25.8254 1.93933 -161.589 57.2209 129.407 85.508 -20.0542 -77.181 PRESSAVG: 2468000 43.739 1.01701 -43.1489 1.01698 -11.2643 13.6221 -43.1489 13.6221 -21.3961 GPRESSAVG: 2468000 43.148 1.17563 -43.3454 0.771205 -11.1 13.7463 -43.0274 13.4176 -21.0511 TIMING: 2468000 CPU: 6442.51, 0.00257932/step Wall: 6442.51, 0.00257932/step, 5.3965 hours remaining, 207.480469 MB of memory in use. ENERGY: 2468000 571.6489 1765.5864 1706.6338 112.8341 -211871.4560 18230.6397 0.0000 0.0000 34365.2935 -155118.8195 298.0336 -189484.1131 -155027.0905 299.8028 -41.5331 -8.7454 563365.3794 3.6929 3.6656 LDB: ============= START OF LOAD BALANCING ============== 6446.44 LDB: ============== END OF LOAD BALANCING =============== 6446.44 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6446.44 LDB: ============= START OF LOAD BALANCING ============== 6446.7 LDB: Largest compute 5840 load 0.023878 is 20.0% of average load 0.119595 LDB: Average compute 0.001343 is 1.1% of average load 0.119595 LDB: TIME 6446.7 LOAD: AVG 0.119595 MAX 0.162348 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.988 MB LDB: TIME 6446.71 LOAD: AVG 0.119595 MAX 0.162348 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.988 MB LDB: TIME 6446.71 LOAD: AVG 0.119595 MAX 0.162348 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.988 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6446.71 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6446.71 PRESSURE: 2469000 104.379 148.431 90.534 148.432 11.4009 -77.9646 90.5336 -77.9637 -216.357 GPRESSURE: 2469000 113.454 68.4904 201.284 135.381 65.6535 -104.836 -43.8365 -105.987 -185.096 PRESSAVG: 2469000 -5.46048 -33.4491 29.406 -33.4491 2.33507 1.7182 29.4059 1.71817 17.9106 GPRESSAVG: 2469000 -5.36258 -33.1554 28.8413 -33.5454 2.60348 1.68766 29.37 1.65988 17.7327 TIMING: 2469000 CPU: 6445.1, 0.00258996/step Wall: 6445.1, 0.00258996/step, 5.41805 hours remaining, 207.910156 MB of memory in use. ENERGY: 2469000 588.5450 1783.2430 1742.3090 90.5373 -211979.0804 18196.0788 0.0000 0.0000 34741.2787 -154837.0885 301.2944 -189578.3673 -154739.3331 300.6853 -33.5256 -1.9962 562390.9286 4.9284 4.9912 PRESSURE: 2470000 -216.563 33.8842 51.9892 33.8846 -8.86926 -141.929 51.9892 -141.928 34.8554 GPRESSURE: 2470000 -184.05 -60.5197 -25.5265 19.1033 29.7274 -150.273 -7.6744 -183.407 63.6703 PRESSAVG: 2470000 37.7237 0.323801 15.9746 0.323779 7.60306 -10.3623 15.9746 -10.3623 -49.2304 GPRESSAVG: 2470000 37.6888 0.366438 16.232 0.531692 7.76803 -10.4958 15.8377 -9.96989 -49.223 TIMING: 2470000 CPU: 6447.68, 0.00257365/step Wall: 6447.68, 0.00257365/step, 5.38321 hours remaining, 208.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2470000 653.8607 1832.5884 1708.7087 108.2044 -211562.8643 18111.9069 0.0000 0.0000 34389.6514 -154757.9437 298.2449 -189147.5951 -154667.3419 300.8820 -63.5257 -30.2173 564536.4448 -1.3012 -1.2554 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2470000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2470000 WRITING COORDINATES TO RESTART FILE AT STEP 2470000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2470000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2471000 -270.641 35.6942 -17.193 35.6946 -259.196 77.9503 -17.193 77.9502 120.994 GPRESSURE: 2471000 -193.167 37.2611 -6.00386 70.1283 -218.342 47.0661 128.025 79.3389 102.482 PRESSAVG: 2471000 -20.8569 -0.366652 1.42066 -0.366698 6.20674 -9.37092 1.42065 -9.37094 19.1862 GPRESSAVG: 2471000 -20.968 -0.287497 1.48767 -0.610063 6.24501 -9.66402 1.90429 -9.44556 19.2179 TIMING: 2471000 CPU: 6450.33, 0.00265142/step Wall: 6450.33, 0.00265142/step, 5.54516 hours remaining, 208.433594 MB of memory in use. ENERGY: 2471000 598.5111 1758.3503 1722.4379 106.9056 -211716.2456 17912.3037 0.0000 0.0000 34667.8202 -154949.9167 300.6573 -189617.7369 -154857.6584 299.9610 -136.2809 -103.0089 562435.0888 1.5120 1.4983 PRESSURE: 2472000 129.236 75.0022 21.2073 75.0017 -72.8399 -13.8346 21.2074 -13.8347 -96.239 GPRESSURE: 2472000 130.284 32.1456 111.317 89.0074 1.40285 23.2176 -42.0371 -123.363 -60.414 PRESSAVG: 2472000 -51.1017 -3.76809 -13.7161 -3.76806 17.3319 -11.9788 -13.7161 -11.9787 26.7706 GPRESSAVG: 2472000 -50.9378 -3.87729 -13.6981 -3.46802 17.0465 -11.3628 -13.8971 -12.4835 26.8787 TIMING: 2472000 CPU: 6452.91, 0.00258237/step Wall: 6452.91, 0.00258237/step, 5.40001 hours remaining, 208.433594 MB of memory in use. ENERGY: 2472000 591.4978 1794.7215 1709.4262 90.9988 -212265.9693 18337.5932 0.0000 0.0000 34553.1246 -155188.6073 299.6626 -189741.7319 -155095.3052 299.8847 -13.2808 23.7575 563381.6550 -2.3331 -2.3375 LDB: ============= START OF LOAD BALANCING ============== 6456.83 LDB: ============== END OF LOAD BALANCING =============== 6456.83 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6456.84 LDB: ============= START OF LOAD BALANCING ============== 6457.1 LDB: Largest compute 5840 load 0.024723 is 20.7% of average load 0.119579 LDB: Average compute 0.001337 is 1.1% of average load 0.119579 LDB: TIME 6457.1 LOAD: AVG 0.119579 MAX 0.161577 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.672 MB LDB: TIME 6457.1 LOAD: AVG 0.119579 MAX 0.161577 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.672 MB LDB: TIME 6457.1 LOAD: AVG 0.119579 MAX 0.161577 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.672 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6457.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6457.11 PRESSURE: 2473000 -309.249 98.4767 -143.757 98.477 -81.4046 111.521 -143.757 111.521 -524.047 GPRESSURE: 2473000 -293.84 162.878 -92.2799 23.9627 -27.371 37.97 -207.352 146.231 -495.027 PRESSAVG: 2473000 30.0878 15.5864 22.5092 15.5864 -19.4968 -11.4228 22.5092 -11.4228 6.29962 GPRESSAVG: 2473000 30.0536 15.734 22.5037 15.2085 -19.4499 -11.6795 22.7138 -10.9502 5.99377 TIMING: 2473000 CPU: 6455.5, 0.00258876/step Wall: 6455.5, 0.00258876/step, 5.41266 hours remaining, 207.386719 MB of memory in use. ENERGY: 2473000 608.5103 1773.0270 1737.9479 95.4371 -211983.1795 17971.8361 0.0000 0.0000 34523.6869 -155272.7343 299.4073 -189796.4212 -155184.0094 299.4199 -304.9001 -272.0795 563744.2360 5.6302 5.5325 PRESSURE: 2474000 50.7792 -2.18477 55.9114 -2.18471 -336.152 227.326 55.9121 227.326 137.652 GPRESSURE: 2474000 87.9447 32.9104 35.8347 13.5723 -309.415 228.481 37.4842 194.606 164.933 PRESSAVG: 2474000 -14.9541 -19.0359 19.549 -19.0359 -3.0768 12.187 19.549 12.187 7.89917 GPRESSAVG: 2474000 -14.833 -19.0232 19.2984 -19.1133 -3.22332 12.1288 19.3895 12.2321 7.94344 TIMING: 2474000 CPU: 6458.07, 0.00257041/step Wall: 6458.07, 0.00257041/step, 5.37359 hours remaining, 207.589844 MB of memory in use. ENERGY: 2474000 586.4435 1800.5763 1736.2720 97.0188 -212258.4922 18098.9537 0.0000 0.0000 34465.5876 -155473.6403 298.9034 -189939.2279 -155374.1703 299.2612 -49.2401 -18.8458 561536.0600 -3.3772 -3.3710 PRESSURE: 2475000 -69.8568 -47.6785 -6.92715 -47.6783 6.55974 -74.5801 -6.92666 -74.5802 77.9135 GPRESSURE: 2475000 2.15642 -60.0184 64.9868 -24.5494 24.8724 -127.423 2.63663 -5.7369 89.0519 PRESSAVG: 2475000 -8.84238 -9.22514 13.8688 -9.22512 -15.3679 0.297863 13.8688 0.29794 6.05403 GPRESSAVG: 2475000 -8.88499 -9.20162 13.8014 -9.0341 -15.5339 0.105568 14.2452 0.624788 6.36988 TIMING: 2475000 CPU: 6460.64, 0.00257136/step Wall: 6460.64, 0.00257136/step, 5.37487 hours remaining, 207.589844 MB of memory in use. ENERGY: 2475000 578.6217 1766.7487 1745.5098 92.6426 -212258.8373 18276.3766 0.0000 0.0000 34542.6157 -155256.3223 299.5715 -189798.9380 -155160.4645 298.8801 4.8721 38.6936 562334.3188 -6.0521 -6.0163 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2475000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2475000 WRITING COORDINATES TO RESTART FILE AT STEP 2475000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2475000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2476000 -4.17679 98.4369 -13.8265 98.4357 223.072 69.5396 -13.8251 69.5383 -65.3814 GPRESSURE: 2476000 62.454 51.4347 -23.9572 120.955 208.066 69.0285 3.35961 30.2317 -3.39729 PRESSAVG: 2476000 -14.6314 -5.4601 -25.055 -5.46013 -5.93187 8.79152 -25.055 8.79151 30.5887 GPRESSAVG: 2476000 -14.6894 -5.64806 -24.9762 -5.23503 -5.75702 9.0601 -25.1125 8.87812 30.5782 TIMING: 2476000 CPU: 6463.25, 0.00260876/step Wall: 6463.25, 0.00260876/step, 5.45231 hours remaining, 207.714844 MB of memory in use. ENERGY: 2476000 622.9605 1813.3957 1731.6783 100.6332 -212713.0515 18381.7853 0.0000 0.0000 34721.7173 -155340.8811 301.1247 -190062.5984 -155244.4637 298.8133 51.1713 89.0411 560585.3961 3.3418 3.3773 LDB: ============= START OF LOAD BALANCING ============== 6467.17 LDB: ============== END OF LOAD BALANCING =============== 6467.17 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6467.17 LDB: ============= START OF LOAD BALANCING ============== 6467.43 LDB: Largest compute 5840 load 0.024573 is 20.5% of average load 0.119661 LDB: Average compute 0.001338 is 1.1% of average load 0.119661 LDB: TIME 6467.44 LOAD: AVG 0.119661 MAX 0.159336 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.414 MB LDB: TIME 6467.44 LOAD: AVG 0.119661 MAX 0.159336 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.617 MB LDB: TIME 6467.44 LOAD: AVG 0.119661 MAX 0.159336 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.617 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6467.44 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6467.44 PRESSURE: 2477000 90.0841 10.7663 -14.239 10.7661 -135.976 140.166 -14.239 140.165 -95.7276 GPRESSURE: 2477000 151.191 -48.1143 31.6839 62.4741 -115.166 97.6782 -78.8775 127.72 -86.815 PRESSAVG: 2477000 -9.68089 10.2121 19.6589 10.2121 27.7016 22.4273 19.6589 22.4273 -12.0568 GPRESSAVG: 2477000 -9.58111 10.1072 19.6468 10.0567 27.686 22.2331 19.1433 22.4819 -12.2039 TIMING: 2477000 CPU: 6465.83, 0.00258593/step Wall: 6465.83, 0.00258593/step, 5.40387 hours remaining, 206.671875 MB of memory in use. ENERGY: 2477000 647.2789 1829.4358 1717.7666 111.8272 -212156.4731 18119.3910 0.0000 0.0000 34417.1844 -155313.5891 298.4837 -189730.7735 -155215.0003 299.1189 -47.2066 -16.9300 561123.5642 1.9880 1.9670 PRESSURE: 2478000 -54.0359 1.23889 -116.694 1.23965 68.9103 80.7191 -116.694 80.7178 266.515 GPRESSURE: 2478000 -41.4172 20.124 -42.1032 10.4048 138.159 74.7671 -66.8789 23.0385 293.435 PRESSAVG: 2478000 41.8986 -14.4037 -5.07745 -14.4038 -40.2213 -8.71392 -5.07749 -8.7139 0.326009 GPRESSAVG: 2478000 42.1255 -14.1804 -4.76097 -14.4014 -40.0383 -8.77171 -4.79168 -9.17561 0.254931 TIMING: 2478000 CPU: 6468.41, 0.00257218/step Wall: 6468.41, 0.00257218/step, 5.37442 hours remaining, 206.671875 MB of memory in use. ENERGY: 2478000 621.5961 1828.6258 1727.2095 114.9201 -212629.1095 18384.3709 0.0000 0.0000 34668.4619 -155283.9252 300.6629 -189952.3871 -155199.8950 299.8961 93.7964 130.0588 561387.6271 0.6678 0.7807 PRESSURE: 2479000 -24.4447 29.1195 115.849 29.1195 -133.341 37.3348 115.849 37.3335 243.47 GPRESSURE: 2479000 -34.8962 24.6981 78.8639 85.4369 -44.6645 75.9495 136.75 3.44091 258.981 PRESSAVG: 2479000 28.9383 13.3973 22.6658 13.3973 -24.857 17.3162 22.6658 17.3162 0.427349 GPRESSAVG: 2479000 28.8202 13.3512 22.3691 13.4221 -24.5759 17.4906 22.5958 17.661 0.58449 TIMING: 2479000 CPU: 6470.98, 0.00257811/step Wall: 6470.98, 0.00257811/step, 5.3861 hours remaining, 206.875000 MB of memory in use. ENERGY: 2479000 621.3594 1816.9941 1731.2174 104.5791 -211917.0763 18239.6465 0.0000 0.0000 34564.5851 -154838.6947 299.7620 -189403.2798 -154748.0470 300.4533 28.5616 59.8068 562799.7977 1.5029 1.6096 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2480000 WRITING COORDINATES TO RESTART FILE AT STEP 2480000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2480000 239.04 -29.9588 112.401 -29.9588 -45.9053 -58.8896 112.401 -58.8899 12.6935 GPRESSURE: 2480000 293.265 25.0261 116.267 -51.5296 -20.5684 -104.247 92.8778 -14.0188 39.0174 PRESSAVG: 2480000 -5.71309 3.78653 0.584494 3.78654 13.8873 -6.41545 0.584465 -6.41545 11.4436 GPRESSAVG: 2480000 -5.71871 3.82106 0.448733 3.71633 13.7627 -6.44802 0.741047 -6.4923 11.7025 TIMING: 2480000 CPU: 6473.58, 0.00259052/step Wall: 6473.58, 0.00259052/step, 5.41132 hours remaining, 206.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2480000 614.2174 1743.6101 1712.0544 98.3889 -212100.3022 18351.8321 0.0000 0.0000 34560.1560 -155020.0433 299.7236 -189580.1993 -154927.3510 300.1581 68.6093 103.9045 560970.0358 6.5392 6.5821 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2480000 WRITING VELOCITIES TO RESTART FILE AT STEP 2480000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 6477.51 LDB: ============== END OF LOAD BALANCING =============== 6477.51 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6477.51 LDB: ============= START OF LOAD BALANCING ============== 6477.77 LDB: Largest compute 5839 load 0.023741 is 19.9% of average load 0.119588 LDB: Average compute 0.001331 is 1.1% of average load 0.119588 LDB: TIME 6477.77 LOAD: AVG 0.119588 MAX 0.161752 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.926 MB LDB: TIME 6477.77 LOAD: AVG 0.119588 MAX 0.161752 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.996 MB LDB: TIME 6477.77 LOAD: AVG 0.119588 MAX 0.161752 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.996 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6477.77 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6477.78 PRESSURE: 2481000 133.516 -68.2463 -60.177 -68.2455 167.253 -24.4377 -60.1774 -24.4373 161.684 GPRESSURE: 2481000 117.533 -103.846 -56.4693 -76.9005 257.666 18.9623 -23.3474 -63.7016 194.17 PRESSAVG: 2481000 16.4651 -11.7129 14.6917 -11.7129 -23.7211 19.8269 14.6917 19.8269 19.3851 GPRESSAVG: 2481000 16.4208 -11.6798 14.6415 -11.7213 -24.0104 20.4176 15.1428 19.4248 19.5426 TIMING: 2481000 CPU: 6476.17, 0.00259297/step Wall: 6476.17, 0.00259297/step, 5.4157 hours remaining, 207.644531 MB of memory in use. ENERGY: 2481000 594.7938 1797.5234 1707.2694 105.2573 -211917.2608 18322.4158 0.0000 0.0000 34653.5418 -154736.4593 300.5335 -189390.0011 -154645.5385 300.4535 154.1512 189.7895 561681.3486 4.0431 3.9843 PRESSURE: 2482000 177.013 74.6965 -85.2538 74.6954 -161.715 108.358 -85.2531 108.358 21.9386 GPRESSURE: 2482000 252.067 132.125 -63.4271 103.554 -125.342 53.9695 -22.8453 139.136 14.9342 PRESSAVG: 2482000 1.25573 30.5268 -20.6578 30.5268 -4.01342 -3.79657 -20.6578 -3.79661 5.64842 GPRESSAVG: 2482000 1.17421 30.3697 -20.5435 30.2412 -3.89973 -5.07974 -20.7527 -3.47379 5.23396 TIMING: 2482000 CPU: 6478.74, 0.00257089/step Wall: 6478.74, 0.00257089/step, 5.36888 hours remaining, 207.847656 MB of memory in use. ENERGY: 2482000 598.1178 1768.9763 1738.1673 99.6665 -211987.8676 18100.0215 0.0000 0.0000 34775.9230 -154906.9952 301.5948 -189682.9182 -154803.4641 301.0387 12.4122 47.2199 561908.9810 0.9636 0.8361 PRESSURE: 2483000 -418.609 -5.45011 57.7805 -5.44897 88.3332 -0.95077 57.7806 -0.951324 -331.161 GPRESSURE: 2483000 -374.58 24.6343 38.1414 7.78225 113.484 -24.014 38.4947 76.5326 -287.345 PRESSAVG: 2483000 12.8256 3.49468 -6.93073 3.49468 -17.7513 38.6529 -6.93074 38.6529 11.7201 GPRESSAVG: 2483000 12.8645 3.421 -6.9969 3.85521 -17.7985 38.8281 -7.00821 38.8877 11.7798 TIMING: 2483000 CPU: 6481.31, 0.00257214/step Wall: 6481.31, 0.00257214/step, 5.37076 hours remaining, 207.847656 MB of memory in use. ENERGY: 2483000 609.9616 1773.4316 1716.3330 94.9191 -211803.3536 18092.0936 0.0000 0.0000 34432.2513 -155084.3635 298.6143 -189516.6147 -154988.1699 300.5738 -220.4791 -182.8133 564960.3596 2.2648 2.2819 PRESSURE: 2484000 -284.302 98.1432 113.994 98.1427 -74.5084 -7.92043 113.993 -7.91876 -87.0037 GPRESSURE: 2484000 -260.541 115.953 140.757 143.409 -27.6638 -14.821 87.8624 -36.9573 -47.4398 PRESSAVG: 2484000 -3.9803 20.0244 26.2691 20.0244 -24.0236 -13.184 26.2691 -13.184 41.4988 GPRESSAVG: 2484000 -4.06032 19.9509 26.6974 20.0122 -23.9048 -12.1564 26.0535 -13.8541 41.5311 TIMING: 2484000 CPU: 6483.88, 0.00256906/step Wall: 6483.88, 0.00256906/step, 5.36362 hours remaining, 207.847656 MB of memory in use. ENERGY: 2484000 598.0434 1766.3376 1724.6408 94.2374 -211858.6243 17856.0645 0.0000 0.0000 34425.7810 -155393.5197 298.5582 -189819.3007 -155301.5584 299.6173 -148.6047 -111.8816 561489.8912 4.4983 4.5220 LDB: ============= START OF LOAD BALANCING ============== 6487.81 LDB: ============== END OF LOAD BALANCING =============== 6487.81 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6487.81 LDB: ============= START OF LOAD BALANCING ============== 6488.06 LDB: Largest compute 5840 load 0.023352 is 19.5% of average load 0.119654 LDB: Average compute 0.001340 is 1.1% of average load 0.119654 LDB: TIME 6488.07 LOAD: AVG 0.119654 MAX 0.163205 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.512 MB LDB: TIME 6488.07 LOAD: AVG 0.119654 MAX 0.163205 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.719 MB LDB: TIME 6488.07 LOAD: AVG 0.119654 MAX 0.163205 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.719 MB LDB: ============== END OF LOAD BALANCING =============== 6488.07 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6488.08 PRESSURE: 2485000 211.05 -59.5786 -100.599 -59.5788 -166.165 -35.5449 -100.599 -35.5435 111.03 GPRESSURE: 2485000 222.961 -25.3765 -60.8571 -79.7372 -104.567 49.4346 -106.73 -30.289 132.228 PRESSAVG: 2485000 -22.2204 -16.0381 0.37902 -16.0381 -0.114627 -19.3677 0.379052 -19.3677 23.6674 GPRESSAVG: 2485000 -22.0886 -16.222 0.00889341 -16.0196 0.133695 -19.5713 0.404701 -19.0674 23.5646 TIMING: 2485000 CPU: 6486.47, 0.00259181/step Wall: 6486.47, 0.00259181/step, 5.4104 hours remaining, 207.972656 MB of memory in use. ENERGY: 2485000 585.7114 1723.0588 1747.9372 112.4666 -211987.5610 18300.6958 0.0000 0.0000 34577.0906 -154940.6005 299.8705 -189517.6911 -154848.1881 299.6366 51.9716 83.5406 562574.0056 0.4441 0.5366 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2485000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2485000 WRITING COORDINATES TO RESTART FILE AT STEP 2485000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2485000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2486000 -101.593 -162.165 -59.514 -162.166 113.896 -52.1409 -59.5139 -52.1404 -49.4707 GPRESSURE: 2486000 29.2388 -117.99 -20.6797 -161.281 101.847 -65.6139 -15.4858 33.147 -64.5348 PRESSAVG: 2486000 2.72209 -24.584 -4.28414 -24.5839 5.84178 16.0874 -4.2841 16.0875 -38.153 GPRESSAVG: 2486000 2.3891 -24.7029 -4.433 -24.4617 5.58922 16.574 -4.21661 16.1682 -37.6075 TIMING: 2486000 CPU: 6490.47, 0.00399533/step Wall: 6490.47, 0.00399533/step, 8.33915 hours remaining, 208.417969 MB of memory in use. ENERGY: 2486000 588.5346 1780.8334 1733.9343 110.1405 -211862.9325 18149.6301 0.0000 0.0000 34606.4636 -154893.3960 300.1252 -189499.8596 -154795.2106 300.4303 -12.3891 22.1835 562908.3353 -9.8630 -9.8764 PRESSURE: 2487000 49.3737 121.13 -95.0175 121.129 303.457 -33.2614 -95.0174 -33.2615 -173.59 GPRESSURE: 2487000 75.7197 39.0079 -62.1928 194.623 334.718 14.6683 -183.038 -68.4594 -146.313 PRESSAVG: 2487000 -17.5689 5.5435 -18.0943 5.54352 34.9242 7.51429 -18.0943 7.51428 -10.1165 GPRESSAVG: 2487000 -17.1462 5.82567 -17.9316 5.69918 34.9844 7.47978 -18.2244 7.23376 -10.5977 TIMING: 2487000 CPU: 6493.03, 0.00256317/step Wall: 6493.03, 0.00256317/step, 5.34919 hours remaining, 208.417969 MB of memory in use. ENERGY: 2487000 574.4631 1770.2629 1722.1926 110.4354 -212468.4661 18340.6818 0.0000 0.0000 34592.4294 -155358.0010 300.0035 -189950.4304 -155260.3747 299.8894 59.7469 88.0415 561053.0540 2.4130 2.4135 PRESSURE: 2488000 -144.548 35.9113 -88.3895 35.9106 -150.514 -105.955 -88.3896 -105.955 -38.195 GPRESSURE: 2488000 -139.606 -34.1804 -48.3698 52.9528 -69.0961 -98.7582 -53.918 -86.5493 -25.9155 PRESSAVG: 2488000 -18.5363 -8.22815 1.53072 -8.22821 38.2923 15.6384 1.53071 15.6384 -19.8217 GPRESSAVG: 2488000 -18.7882 -8.21054 1.35391 -8.39415 38.4856 15.3341 1.4779 15.4983 -19.7564 TIMING: 2488000 CPU: 6495.6, 0.00256459/step Wall: 6495.6, 0.00256459/step, 5.35144 hours remaining, 208.417969 MB of memory in use. ENERGY: 2488000 635.2328 1797.5277 1686.0104 111.5819 -212559.0604 18320.1102 0.0000 0.0000 34357.6504 -155650.9470 297.9674 -190008.5974 -155558.4747 298.9336 -111.0857 -78.2057 561227.7005 -0.0219 -0.0197 LDB: ============= START OF LOAD BALANCING ============== 6499.52 LDB: ============== END OF LOAD BALANCING =============== 6499.52 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6499.52 LDB: ============= START OF LOAD BALANCING ============== 6499.78 LDB: Largest compute 5840 load 0.022843 is 19.1% of average load 0.119603 LDB: Average compute 0.001336 is 1.1% of average load 0.119603 LDB: TIME 6499.79 LOAD: AVG 0.119603 MAX 0.163621 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.441 MB LDB: TIME 6499.79 LOAD: AVG 0.119603 MAX 0.163621 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.684 MB LDB: TIME 6499.79 LOAD: AVG 0.119603 MAX 0.163621 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.684 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6499.79 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6499.79 PRESSURE: 2489000 286.71 61.1917 55.0308 61.1908 54.5975 -18.7365 55.0308 -18.7365 27.8474 GPRESSURE: 2489000 339.276 87.6514 75.4908 37.332 109.968 -62.4413 82.1441 -13.8702 22.4454 PRESSAVG: 2489000 8.15951 9.15427 23.0401 9.15427 9.05532 5.33333 23.0402 5.33334 -7.23359 GPRESSAVG: 2489000 8.38592 9.20571 23.221 9.29428 8.95196 5.24824 23.3599 5.74288 -7.5083 TIMING: 2489000 CPU: 6498.19, 0.00259291/step Wall: 6498.19, 0.00259291/step, 5.40982 hours remaining, 208.136719 MB of memory in use. ENERGY: 2489000 574.1789 1794.1594 1742.5106 90.7968 -212865.5350 18713.3367 0.0000 0.0000 34454.0254 -155496.5274 298.8032 -189950.5527 -155405.0358 299.0619 123.0517 157.2298 561785.4263 3.3271 3.2765 PRESSURE: 2490000 201.004 84.7576 108.963 84.7574 82.7878 42.4055 108.963 42.4057 -45.4776 GPRESSURE: 2490000 211.833 15.2136 132.417 81.015 151.651 39.9212 138.152 25.7893 -23.0766 PRESSAVG: 2490000 -5.87839 10.7789 1.75869 10.7789 -6.72657 -5.43382 1.7587 -5.43381 15.3174 GPRESSAVG: 2490000 -5.99767 10.3483 1.80833 10.9425 -6.65672 -5.43835 1.63306 -5.33465 15.3988 TIMING: 2490000 CPU: 6500.76, 0.00256938/step Wall: 6500.76, 0.00256938/step, 5.36 hours remaining, 208.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2490000 585.5396 1829.2208 1717.2535 108.2614 -212953.3365 18293.9702 0.0000 0.0000 34701.4044 -155717.6865 300.9486 -190419.0909 -155624.9501 298.0713 79.4380 113.4691 560795.9331 0.9042 0.9148 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2490000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2490000 WRITING COORDINATES TO RESTART FILE AT STEP 2490000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2490000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2491000 -196.97 151.425 -22.7239 151.427 -197.798 -121.077 -22.7231 -121.078 -456.818 GPRESSURE: 2491000 -147.217 210.272 -53.7065 50.8651 -231.746 -90.6806 -17.8444 -197.405 -369.17 PRESSAVG: 2491000 0.916555 -2.42269 -11.9755 -2.42266 -2.745 7.14463 -11.9755 7.14461 19.1675 GPRESSAVG: 2491000 0.96427 -1.73707 -12.403 -3.28134 -2.65187 7.33998 -11.7426 7.00235 18.8812 TIMING: 2491000 CPU: 6503.4, 0.00264302/step Wall: 6503.4, 0.00264302/step, 5.5129 hours remaining, 208.550781 MB of memory in use. ENERGY: 2491000 614.2892 1819.0633 1725.0708 106.5195 -212164.0132 17869.1388 0.0000 0.0000 34394.1069 -155635.8247 298.2835 -190029.9316 -155544.4050 298.1304 -283.8619 -249.3779 561728.9589 5.7797 5.7312 PRESSURE: 2492000 -119.252 -38.798 -15.9769 -38.7979 228.319 -71.7404 -15.9769 -71.7404 57.5131 GPRESSURE: 2492000 -56.7938 -37.7113 23.2359 -14.3168 173.878 -52.7437 -103.416 -92.7545 145.271 PRESSAVG: 2492000 6.25967 -9.70514 -3.50503 -9.70511 24.8305 -16.6899 -3.50503 -16.6899 -38.8432 GPRESSAVG: 2492000 6.39731 -9.81309 -3.46449 -9.06216 24.6004 -16.9397 -3.56795 -16.7423 -38.7015 TIMING: 2492000 CPU: 6505.98, 0.00257931/step Wall: 6505.98, 0.00257931/step, 5.37929 hours remaining, 208.550781 MB of memory in use. ENERGY: 2492000 591.9376 1839.3934 1733.7087 96.5286 -212692.2755 18355.0238 0.0000 0.0000 34517.1979 -155558.4855 299.3510 -190075.6834 -155463.9096 298.8078 55.5269 87.4518 562244.9498 -2.5843 -2.5679 LDB: ============= START OF LOAD BALANCING ============== 6509.9 LDB: ============== END OF LOAD BALANCING =============== 6509.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6509.9 LDB: ============= START OF LOAD BALANCING ============== 6510.16 LDB: Largest compute 5839 load 0.023523 is 19.7% of average load 0.119688 LDB: Average compute 0.001340 is 1.1% of average load 0.119688 LDB: TIME 6510.16 LOAD: AVG 0.119688 MAX 0.162238 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.395 MB LDB: TIME 6510.17 LOAD: AVG 0.119688 MAX 0.162238 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.465 MB LDB: TIME 6510.17 LOAD: AVG 0.119688 MAX 0.162238 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.465 MB LDB: ============== END OF LOAD BALANCING =============== 6510.17 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6510.17 PRESSURE: 2493000 -157.452 -56.6156 56.4327 -56.6154 -106.329 44.6186 56.4326 44.6189 -153.528 GPRESSURE: 2493000 -88.8978 15.2773 126.361 -78.6921 -113.635 46.7282 134.304 -51.1831 -120.292 PRESSAVG: 2493000 6.46476 -10.9387 4.24768 -10.9387 9.67884 11.3013 4.24767 11.3013 -15.6703 GPRESSAVG: 2493000 6.38356 -11.2804 4.35997 -11.0536 9.69423 11.18 3.85176 11.6759 -15.4968 TIMING: 2493000 CPU: 6508.56, 0.00258032/step Wall: 6508.56, 0.00258032/step, 5.38067 hours remaining, 209.300781 MB of memory in use. ENERGY: 2493000 582.3920 1796.6601 1706.6345 98.6728 -212349.8192 18104.2848 0.0000 0.0000 34425.9320 -155635.2429 298.5595 -190061.1750 -155539.0787 298.5612 -139.1030 -107.6084 562704.5005 0.1578 0.1937 PRESSURE: 2494000 155.293 37.5869 -272.799 37.5867 -39.4082 -56.8738 -272.798 -56.8737 208.854 GPRESSURE: 2494000 204.11 24.8249 -344.923 43.9473 -2.34877 -84.3102 -295.566 12.6206 225.248 PRESSAVG: 2494000 -10.6221 5.06807 15.7422 5.06809 -19.4601 -21.6106 15.7422 -21.6105 11.619 GPRESSAVG: 2494000 -10.5156 5.51677 16.0145 4.98108 -19.3555 -21.4564 16.1779 -21.4765 11.5421 TIMING: 2494000 CPU: 6511.12, 0.00256191/step Wall: 6511.12, 0.00256191/step, 5.34158 hours remaining, 209.300781 MB of memory in use. ENERGY: 2494000 615.7901 1765.0851 1707.0944 96.2238 -212963.4943 18789.1846 0.0000 0.0000 34458.1470 -155531.9695 298.8389 -189990.1164 -155438.1783 298.6738 108.2462 142.3365 562876.2465 -6.1544 -6.1097 PRESSURE: 2495000 23.104 -49.9173 -123.202 -49.9184 -71.2297 42.0049 -123.202 42.0041 -196.291 GPRESSURE: 2495000 98.1328 -75.9352 -142.634 -57.0906 -48.1202 13.2267 -119.116 78.8276 -204.415 PRESSAVG: 2495000 -16.0011 -2.2792 21.3098 -2.27918 58.9387 7.78364 21.3098 7.78364 -59.6109 GPRESSAVG: 2495000 -16.2885 -2.10888 21.3474 -2.48705 58.928 7.73881 21.2181 7.50217 -59.4184 TIMING: 2495000 CPU: 6513.69, 0.00257013/step Wall: 6513.69, 0.00257013/step, 5.358 hours remaining, 209.300781 MB of memory in use. ENERGY: 2495000 572.9452 1752.7848 1726.4938 103.0250 -212268.0417 18093.2190 0.0000 0.0000 34362.9645 -155656.6094 298.0134 -190019.5740 -155565.5396 298.7249 -81.4724 -51.4676 561945.8891 -5.5577 -5.5930 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2495000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2495000 WRITING COORDINATES TO RESTART FILE AT STEP 2495000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2495000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2496000 -20.5104 -65.8984 150.905 -65.899 -33.3081 -148.371 150.905 -148.371 154.679 GPRESSURE: 2496000 -9.52262 -61.5382 157.618 -78.9357 11.6259 -163.629 137.84 -158.165 189.041 PRESSAVG: 2496000 10.7473 -14.1988 -18.4905 -14.1988 -15.0091 -6.90184 -18.4905 -6.90183 8.71693 GPRESSAVG: 2496000 10.7034 -14.2761 -18.6711 -14.1422 -14.8814 -6.81331 -18.6762 -7.1428 8.59786 TIMING: 2496000 CPU: 6516.29, 0.00259474/step Wall: 6516.29, 0.00259474/step, 5.4086 hours remaining, 209.300781 MB of memory in use. ENERGY: 2496000 601.3544 1746.1704 1699.6788 106.7673 -212173.5885 18318.0201 0.0000 0.0000 34374.2458 -155327.3518 298.1113 -189701.5975 -155230.0523 298.4364 33.6203 63.7147 561693.5047 1.4851 1.4733 LDB: ============= START OF LOAD BALANCING ============== 6520.21 LDB: ============== END OF LOAD BALANCING =============== 6520.21 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6520.21 LDB: ============= START OF LOAD BALANCING ============== 6520.47 LDB: Largest compute 5839 load 0.025907 is 21.6% of average load 0.119669 LDB: Average compute 0.001340 is 1.1% of average load 0.119669 LDB: TIME 6520.47 LOAD: AVG 0.119669 MAX 0.161935 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.375 MB LDB: TIME 6520.47 LOAD: AVG 0.119669 MAX 0.161935 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.375 MB LDB: TIME 6520.47 LOAD: AVG 0.119669 MAX 0.161935 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.375 MB LDB: ============== END OF LOAD BALANCING =============== 6520.47 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6520.48 PRESSURE: 2497000 -297.968 -42.8412 -73.7957 -42.8424 -80.524 9.50019 -73.7941 9.49983 32.7639 GPRESSURE: 2497000 -203.188 -37.3309 -118.181 -106.44 -75.3269 55.1459 -27.7443 -35.869 24.7291 PRESSAVG: 2497000 -33.9982 -24.5304 16.3752 -24.5304 2.76588 12.387 16.3751 12.3869 13.2211 GPRESSAVG: 2497000 -33.7758 -24.8253 16.5071 -24.1341 2.80626 12.5049 16.8362 12.3203 13.0824 TIMING: 2497000 CPU: 6518.87, 0.00257938/step Wall: 6518.87, 0.00257938/step, 5.37586 hours remaining, 208.421875 MB of memory in use. ENERGY: 2497000 593.5059 1771.3811 1723.5680 87.7686 -211896.7250 17985.4530 0.0000 0.0000 34414.9040 -155320.1443 298.4639 -189735.0484 -155225.6552 299.4471 -115.2427 -84.5952 561978.2446 -6.0037 -5.9624 PRESSURE: 2498000 -144.743 -77.8793 48.1955 -77.8788 79.0466 -59.7826 48.1948 -59.7831 205.754 GPRESSURE: 2498000 -159.833 -119.837 36.9613 -100.732 106.047 -46.1249 54.9456 -79.0062 293.093 PRESSAVG: 2498000 -1.66403 -27.7037 5.61185 -27.7037 -10.0461 25.896 5.61186 25.8961 2.46033 GPRESSAVG: 2498000 -1.68421 -27.5429 5.60682 -27.4228 -10.0724 26.0761 5.93182 26.2218 2.55815 TIMING: 2498000 CPU: 6521.44, 0.002575/step Wall: 6521.44, 0.002575/step, 5.36602 hours remaining, 208.421875 MB of memory in use. ENERGY: 2498000 612.1861 1826.8754 1721.2479 100.2223 -212371.8039 18438.4416 0.0000 0.0000 34550.9008 -155121.9297 299.6433 -189672.8305 -155025.8804 299.7251 46.6859 79.7689 562760.1902 -3.0833 -3.0661 PRESSURE: 2499000 -71.1396 55.9701 212.691 55.97 17.807 98.8773 212.69 98.8769 -104.63 GPRESSURE: 2499000 -77.0822 55.5001 193.68 51.8348 57.4153 97.2779 265.045 139.612 -41.2013 PRESSAVG: 2499000 6.68785 -8.35836 17.8862 -8.35833 -1.4244 -6.85736 17.8862 -6.85737 9.51841 GPRESSAVG: 2499000 6.35761 -8.5258 18.051 -9.15927 -1.35229 -7.77895 17.4401 -6.81408 9.47487 TIMING: 2499000 CPU: 6524.01, 0.00257053/step Wall: 6524.01, 0.00257053/step, 5.35599 hours remaining, 208.632812 MB of memory in use. ENERGY: 2499000 587.4160 1809.0876 1764.6513 109.3715 -212059.7263 18170.4242 0.0000 0.0000 34543.4800 -155075.2957 299.5790 -189618.7757 -154977.8869 300.0523 -52.6541 -20.2894 561302.7886 4.9273 4.8267 WRITING VELOCITIES TO RESTART FILE AT STEP 2500000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2500000 WRITING COORDINATES TO RESTART FILE AT STEP 2500000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2500000 -127.746 -56.9405 -80.0896 -56.9402 213.469 122.564 -80.0895 122.565 -145.62 GPRESSURE: 2500000 -20.2537 21.4282 -58.0387 1.1176 227.713 101.256 -13.2673 179.183 -175.19 PRESSAVG: 2500000 -13.8379 -15.2542 21.8352 -15.2542 -6.6701 10.4387 21.8351 10.4387 13.8245 GPRESSAVG: 2500000 -13.567 -15.1518 21.4665 -14.5854 -6.38171 10.9627 22.0196 10.2096 13.5891 TIMING: 2500000 CPU: 6526.67, 0.00265401/step Wall: 6526.67, 0.00265401/step, 5.52918 hours remaining, 208.632812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2500000 650.3078 1813.6247 1701.2145 102.1538 -212400.5246 18372.5280 0.0000 0.0000 34725.6651 -155035.0307 301.1590 -189760.6959 -154945.0248 300.3416 -19.9658 10.7565 561385.3747 -2.2278 -2.1199 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2500000 LDB: ============= START OF LOAD BALANCING ============== 6530.59 LDB: ============== END OF LOAD BALANCING =============== 6530.59 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6530.59 LDB: ============= START OF LOAD BALANCING ============== 6530.85 LDB: Largest compute 5839 load 0.026286 is 22.0% of average load 0.119568 LDB: Average compute 0.001342 is 1.1% of average load 0.119568 LDB: TIME 6530.85 LOAD: AVG 0.119568 MAX 0.161535 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.16 MB LDB: TIME 6530.85 LOAD: AVG 0.119568 MAX 0.161535 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.164 MB LDB: TIME 6530.86 LOAD: AVG 0.119568 MAX 0.161535 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.164 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6530.86 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6530.86 PRESSURE: 2501000 -399.244 -6.05616 31.1743 -6.05718 35.6022 52.4954 31.1746 52.496 -90.4311 GPRESSURE: 2501000 -333.595 -36.3102 34.6367 16.0733 73.8888 192.148 50.8538 -43.4157 -100.612 PRESSAVG: 2501000 -3.16782 0.0143562 14.0488 0.0143428 5.22927 41.3865 14.0488 41.3865 13.6816 GPRESSAVG: 2501000 -3.16257 -0.473097 14.4951 0.0820235 4.77937 41.126 13.7547 41.6106 14.0405 TIMING: 2501000 CPU: 6529.25, 0.00258394/step Wall: 6529.25, 0.00258394/step, 5.38249 hours remaining, 206.929688 MB of memory in use. ENERGY: 2501000 602.5240 1764.8932 1749.1169 94.6215 -212111.1150 18017.9006 0.0000 0.0000 34652.4863 -155229.5725 300.5243 -189882.0587 -155134.4480 299.9344 -151.3576 -120.1061 561469.7327 5.2477 5.2191 PRESSURE: 2502000 -45.6817 127.947 -111.243 127.948 119.611 -15.5719 -111.244 -15.5701 -108.619 GPRESSURE: 2502000 -57.2341 152.846 -70.9653 165.488 178.814 -52.2542 -38.8583 102.253 -52.0562 PRESSAVG: 2502000 -38.5386 -50.1403 -15.5917 -50.1403 -12.2544 -0.0154945 -15.5917 -0.0155354 52.1703 GPRESSAVG: 2502000 -38.7652 -49.5696 -15.9325 -50.4253 -11.9534 0.231952 -15.3596 0.108697 52.1607 TIMING: 2502000 CPU: 6531.82, 0.00257418/step Wall: 6531.82, 0.00257418/step, 5.36144 hours remaining, 207.000000 MB of memory in use. ENERGY: 2502000 626.4696 1813.8071 1720.7095 97.9154 -212423.8150 18346.9960 0.0000 0.0000 34430.1474 -155387.7700 298.5961 -189817.9174 -155293.8748 299.3954 -11.5634 23.1746 562317.4915 0.4591 0.4807 PRESSURE: 2503000 -60.3216 207.836 63.6879 207.836 -92.8282 80.5114 63.6877 80.5119 -27.735 GPRESSURE: 2503000 -37.777 273.153 129.374 178.415 -4.71417 23.9591 6.21766 105.981 -28.2538 PRESSAVG: 2503000 -19.7691 0.0656742 -13.1549 0.0656914 39.1645 -13.3727 -13.1549 -13.3727 -41.4001 GPRESSAVG: 2503000 -19.4772 0.201045 -13.1773 -0.0424464 38.9861 -13.2959 -12.8013 -13.1313 -41.3769 TIMING: 2503000 CPU: 6534.39, 0.00256681/step Wall: 6534.39, 0.00256681/step, 5.34538 hours remaining, 207.000000 MB of memory in use. ENERGY: 2503000 582.9826 1726.8424 1706.9166 96.4101 -212493.9617 18358.3698 0.0000 0.0000 34793.5510 -155228.8892 301.7477 -190022.4402 -155132.8793 299.5154 -60.2949 -23.5817 562302.1318 -7.3349 -7.2893 PRESSURE: 2504000 -196.207 23.2247 -5.3855 23.2254 57.1634 206.554 -5.386 206.555 -272.512 GPRESSURE: 2504000 -166.075 42.4655 -60.7154 -67.9266 70.2731 262.17 -10.845 150.285 -214.242 PRESSAVG: 2504000 2.39966 36.4876 1.73784 36.4876 -15.1827 -2.1693 1.73783 -2.16926 -0.0193879 GPRESSAVG: 2504000 2.3842 36.3024 2.16698 36.3997 -15.0942 -2.40228 1.50782 -2.09191 -0.0939698 TIMING: 2504000 CPU: 6536.96, 0.0025649/step Wall: 6536.96, 0.0025649/step, 5.34069 hours remaining, 207.000000 MB of memory in use. ENERGY: 2504000 602.8341 1791.8776 1704.5114 106.7091 -211940.2057 18129.3798 0.0000 0.0000 34658.0902 -154946.8035 300.5729 -189604.8937 -154850.7490 300.1156 -137.1851 -103.3479 562635.0843 -4.2675 -4.2680 LDB: ============= START OF LOAD BALANCING ============== 6540.88 LDB: ============== END OF LOAD BALANCING =============== 6540.88 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6540.88 LDB: ============= START OF LOAD BALANCING ============== 6541.14 LDB: Largest compute 5839 load 0.024270 is 20.3% of average load 0.119617 LDB: Average compute 0.001338 is 1.1% of average load 0.119617 LDB: TIME 6541.14 LOAD: AVG 0.119617 MAX 0.162388 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.672 MB LDB: TIME 6541.14 LOAD: AVG 0.119617 MAX 0.162388 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.879 MB LDB: TIME 6541.14 LOAD: AVG 0.119617 MAX 0.162388 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.879 MB LDB: ============== END OF LOAD BALANCING =============== 6541.15 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6541.15 PRESSURE: 2505000 111.317 71.9504 -29.202 71.9488 -397.005 22.7113 -29.2022 22.7107 -173.393 GPRESSURE: 2505000 102.942 116.692 -136.164 42.0715 -352.031 26.7687 -29.8831 -11.5678 -100.279 PRESSAVG: 2505000 52.8726 -0.162982 22.97 -0.162961 27.1312 18.6639 22.97 18.6639 -71.2079 GPRESSAVG: 2505000 52.9569 -0.200055 22.7294 0.0828478 26.9984 18.6609 22.9189 18.8884 -71.1811 TIMING: 2505000 CPU: 6539.54, 0.00258649/step Wall: 6539.54, 0.00258649/step, 5.38494 hours remaining, 207.242188 MB of memory in use. ENERGY: 2505000 618.0116 1745.1702 1719.6672 94.9910 -211846.4233 18170.7484 0.0000 0.0000 34267.8021 -155230.0328 297.1882 -189497.8349 -155139.3608 299.7326 -153.0271 -116.4558 564616.7664 2.9319 2.9247 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2505000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2505000 WRITING COORDINATES TO RESTART FILE AT STEP 2505000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2505000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2506000 95.3593 6.53055 60.84 6.53026 -58.1092 246.012 60.8401 246.012 79.2773 GPRESSURE: 2506000 162.378 18.8018 41.2769 16.1563 -1.27769 187.252 118.474 219.488 57.0662 PRESSAVG: 2506000 -44.2443 -4.19553 -5.45195 -4.19549 10.2423 -0.914611 -5.45193 -0.914626 35.2123 GPRESSAVG: 2506000 -44.0795 -3.80301 -5.41741 -4.35967 9.92405 -0.61988 -5.39974 -1.26609 35.1868 TIMING: 2506000 CPU: 6542.18, 0.00263745/step Wall: 6542.18, 0.00263745/step, 5.49029 hours remaining, 207.242188 MB of memory in use. ENERGY: 2506000 603.8289 1776.1764 1713.0336 96.3623 -212323.9232 18166.0711 0.0000 0.0000 34473.6281 -155494.8227 298.9732 -189968.4508 -155402.4057 299.3072 38.8424 72.7222 560272.7305 0.4034 0.3438 PRESSURE: 2507000 -105.932 -43.4687 237.935 -43.4687 -210.205 -64.0323 237.935 -64.033 -101.625 GPRESSURE: 2507000 -58.3197 -37.3694 238.671 -64.1068 -184.117 -103.224 215.489 -66.2956 -78.1013 PRESSAVG: 2507000 -20.0737 33.3012 -8.97725 33.3012 21.4283 11.3397 -8.97727 11.3397 13.333 GPRESSAVG: 2507000 -20.1355 33.0126 -9.05307 33.3204 21.8182 10.9712 -9.17527 12.0593 13.2748 TIMING: 2507000 CPU: 6544.74, 0.00256211/step Wall: 6544.74, 0.00256211/step, 5.33275 hours remaining, 207.242188 MB of memory in use. ENERGY: 2507000 561.8420 1760.6561 1741.8131 102.3011 -212256.6439 18224.0026 0.0000 0.0000 34283.0426 -155582.9865 297.3203 -189866.0290 -155488.3968 298.5106 -139.2538 -106.8459 562788.5320 4.8959 4.9859 PRESSURE: 2508000 57.1048 -28.2169 117.428 -28.2153 -67.9639 -58.3154 117.429 -58.3148 30.413 GPRESSURE: 2508000 132.264 21.4131 57.3715 -138.235 -29.2646 10.7179 160.566 -175.875 15.8933 PRESSAVG: 2508000 31.7253 10.9074 -9.63914 10.9075 -18.5903 -6.37611 -9.63913 -6.37609 -23.0386 GPRESSAVG: 2508000 31.72 10.8498 -9.48626 10.8138 -18.6766 -6.49702 -9.9702 -6.58944 -23.0425 TIMING: 2508000 CPU: 6547.31, 0.00256606/step Wall: 6547.31, 0.00256606/step, 5.34025 hours remaining, 207.242188 MB of memory in use. ENERGY: 2508000 599.6856 1769.6063 1711.9751 89.3102 -212553.5312 18288.5254 0.0000 0.0000 34436.0147 -155658.4139 298.6470 -190094.4286 -155559.8512 298.0827 6.5180 39.6310 562766.7719 -3.3012 -3.3330 LDB: ============= START OF LOAD BALANCING ============== 6551.23 LDB: ============== END OF LOAD BALANCING =============== 6551.23 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6551.23 LDB: ============= START OF LOAD BALANCING ============== 6551.49 LDB: Largest compute 5839 load 0.024360 is 20.4% of average load 0.119664 LDB: Average compute 0.001332 is 1.1% of average load 0.119664 LDB: TIME 6551.49 LOAD: AVG 0.119664 MAX 0.162885 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.43 MB LDB: TIME 6551.49 LOAD: AVG 0.119664 MAX 0.162885 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.438 MB LDB: TIME 6551.49 LOAD: AVG 0.119664 MAX 0.162885 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.438 MB LDB: ============== END OF LOAD BALANCING =============== 6551.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6551.5 PRESSURE: 2509000 170.798 53.3075 -4.92527 53.3074 75.877 -165.717 -4.9261 -165.717 93.8054 GPRESSURE: 2509000 171.929 99.634 92.9948 12.8244 117.363 -116.052 2.11483 -71.516 139.754 PRESSAVG: 2509000 16.1651 18.651 -36.6173 18.651 4.42281 11.65 -36.6173 11.6501 -19.4282 GPRESSAVG: 2509000 15.9916 18.9764 -36.7501 18.4306 4.46203 12.1943 -36.5705 11.7641 -19.3272 TIMING: 2509000 CPU: 6549.89, 0.0025856/step Wall: 6549.89, 0.0025856/step, 5.38021 hours remaining, 206.660156 MB of memory in use. ENERGY: 2509000 576.0400 1744.2603 1715.2404 99.6205 -212586.1362 18498.3737 0.0000 0.0000 34270.6886 -155681.9127 297.2132 -189952.6013 -155582.6985 298.7914 113.4936 143.0152 562744.1413 0.3866 0.3755 PRESSURE: 2510000 -59.1621 -54.1482 84.3299 -54.1488 -98.3546 -49.8739 84.3297 -49.8742 105.892 GPRESSURE: 2510000 -24.1555 -98.7494 30.4834 -18.2052 -76.3589 -23.3167 140.989 -79.4693 143.088 PRESSAVG: 2510000 2.30664 35.6665 35.0238 35.6665 -25.7934 5.67792 35.0239 5.67789 23.6766 GPRESSAVG: 2510000 2.31256 35.5162 35.0808 36.0731 -25.7384 5.22121 35.4301 5.6509 23.5045 TIMING: 2510000 CPU: 6552.47, 0.00257509/step Wall: 6552.47, 0.00257509/step, 5.35761 hours remaining, 206.863281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2510000 615.7430 1782.3967 1702.7695 94.7537 -213000.6357 18477.7453 0.0000 0.0000 34570.1645 -155757.0629 299.8104 -190327.2274 -155663.5610 298.2927 -17.2081 14.1913 561352.4516 0.0633 0.0262 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2510000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2510000 WRITING COORDINATES TO RESTART FILE AT STEP 2510000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2510000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2511000 -335.764 44.0688 129.101 44.0679 -214.076 59.7381 129.1 59.7381 45.1999 GPRESSURE: 2511000 -314.053 121.335 71.7823 24.304 -172.966 39.5659 183.335 -8.93637 94.427 PRESSAVG: 2511000 28.1501 3.58988 6.8782 3.58989 2.00945 -17.6622 6.8782 -17.6622 -5.16061 GPRESSAVG: 2511000 28.2694 3.45769 6.78642 3.70006 1.84757 -17.3636 6.33773 -17.5777 -4.88944 TIMING: 2511000 CPU: 6555.06, 0.00258998/step Wall: 6555.06, 0.00258998/step, 5.38788 hours remaining, 206.863281 MB of memory in use. ENERGY: 2511000 578.8898 1790.8276 1713.6989 108.4551 -212112.7973 18022.5570 0.0000 0.0000 34490.1710 -155408.1979 299.1166 -189898.3689 -155323.6392 298.6288 -168.2134 -130.8640 561852.7055 8.3330 8.4092 PRESSURE: 2512000 119.033 6.03386 -71.3993 6.03394 -255.977 -136.736 -71.3997 -136.737 -277.467 GPRESSURE: 2512000 129.442 63.4884 -184.251 -8.81133 -231.079 -134.748 -61.5528 -122.247 -198.945 PRESSAVG: 2512000 15.1125 0.393411 35.5316 0.393397 -28.5766 -7.68495 35.5316 -7.68499 38.0019 GPRESSAVG: 2512000 15.1301 0.623999 35.4307 -0.0471566 -28.6083 -7.87214 35.8951 -8.00032 37.8975 TIMING: 2512000 CPU: 6557.63, 0.00257161/step Wall: 6557.63, 0.00257161/step, 5.34895 hours remaining, 206.863281 MB of memory in use. ENERGY: 2512000 618.3240 1758.2745 1713.5949 103.1543 -212504.3867 18198.8646 0.0000 0.0000 34780.6402 -155331.5342 301.6357 -190112.1744 -155240.4444 299.0800 -138.1372 -100.1942 561442.8785 8.1793 8.1398 LDB: ============= START OF LOAD BALANCING ============== 6561.55 LDB: ============== END OF LOAD BALANCING =============== 6561.55 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6561.56 LDB: ============= START OF LOAD BALANCING ============== 6561.81 LDB: Largest compute 5839 load 0.024881 is 20.8% of average load 0.119572 LDB: Average compute 0.001348 is 1.1% of average load 0.119572 LDB: TIME 6561.82 LOAD: AVG 0.119572 MAX 0.16051 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.176 MB LDB: TIME 6561.82 LOAD: AVG 0.119572 MAX 0.16051 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.176 MB LDB: TIME 6561.82 LOAD: AVG 0.119572 MAX 0.16051 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.176 MB LDB: ============== END OF LOAD BALANCING =============== 6561.82 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6561.82 PRESSURE: 2513000 -236.531 -18.7813 -13.5261 -18.7817 -186.312 -101.103 -13.527 -101.101 -343.341 GPRESSURE: 2513000 -196.038 63.293 -26.7156 -63.3534 -137.102 -24.7122 37.8033 -123.813 -330.17 PRESSAVG: 2513000 -11.1585 -31.6319 16.5372 -31.6318 16.6844 6.35091 16.5372 6.35091 -5.66334 GPRESSAVG: 2513000 -11.258 -31.1969 16.7393 -31.755 16.5125 6.74023 16.7764 5.78064 -5.48919 TIMING: 2513000 CPU: 6560.21, 0.0025832/step Wall: 6560.21, 0.0025832/step, 5.37233 hours remaining, 210.140625 MB of memory in use. ENERGY: 2513000 638.0448 1850.8508 1710.6276 109.0534 -211940.6687 17877.4642 0.0000 0.0000 34460.1432 -155294.4846 298.8562 -189754.6279 -155199.2749 299.5756 -255.3948 -221.1036 562227.4560 -0.0458 -0.0782 PRESSURE: 2514000 -96.7698 56.0868 -38.3831 56.0862 -103.794 -17.9437 -38.3834 -17.9436 60.6462 GPRESSURE: 2514000 -36.7836 54.5129 -94.0744 10.1241 -70.1059 31.8312 -20.881 -33.8578 77.9174 PRESSAVG: 2514000 18.7416 -12.4338 1.31919 -12.4337 -49.3314 -18.6992 1.31915 -18.6992 39.8539 GPRESSAVG: 2514000 18.7997 -13.2245 1.21273 -12.2952 -49.5159 -18.6916 1.19367 -18.3752 39.8304 TIMING: 2514000 CPU: 6562.78, 0.00256905/step Wall: 6562.78, 0.00256905/step, 5.34221 hours remaining, 210.371094 MB of memory in use. ENERGY: 2514000 627.9702 1780.6087 1706.7713 101.1131 -212424.6685 18290.6662 0.0000 0.0000 34623.4654 -155294.0736 300.2726 -189917.5389 -155196.6421 299.8313 -46.6392 -9.6574 560404.6782 3.0880 3.0380 PRESSURE: 2515000 -186.296 -12.671 -70.7927 -12.6687 -195.779 32.5133 -70.7923 32.5137 -84.5077 GPRESSURE: 2515000 -155.6 -12.283 -142.187 39.0198 -125.183 -15.1899 -108.256 -20.2736 -88.2778 PRESSAVG: 2515000 -19.6417 -11.1862 -11.0428 -11.1862 7.81301 -10.2101 -11.0428 -10.2101 5.02138 GPRESSAVG: 2515000 -19.7595 -10.7134 -10.9559 -10.7758 8.06985 -10.1697 -11.0083 -9.73593 4.93772 TIMING: 2515000 CPU: 6565.36, 0.00258132/step Wall: 6565.36, 0.00258132/step, 5.36699 hours remaining, 210.371094 MB of memory in use. ENERGY: 2515000 615.2801 1884.5393 1693.4112 100.9511 -211933.1160 17951.1050 0.0000 0.0000 34497.4852 -155190.3441 299.1801 -189687.8293 -155101.5114 299.1026 -155.5276 -123.0205 563428.4572 -2.2691 -2.2507 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2515000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2515000 WRITING COORDINATES TO RESTART FILE AT STEP 2515000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2515000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2516000 -127.729 -94.7754 34.5842 -94.7742 -91.0129 -57.6948 34.5841 -57.6946 -5.16233 GPRESSURE: 2516000 -59.5618 6.58798 16.7503 -253.368 -51.7958 -51.9476 -54.4225 -156.331 -26.266 PRESSAVG: 2516000 21.0086 7.07624 0.997874 7.07624 -32.336 -41.7795 0.997886 -41.7795 15.6669 GPRESSAVG: 2516000 21.3249 6.86005 0.707744 6.70702 -32.2032 -41.7344 1.04542 -42.0924 15.4403 TIMING: 2516000 CPU: 6568.06, 0.00269455/step Wall: 6568.06, 0.00269455/step, 5.60166 hours remaining, 210.371094 MB of memory in use. ENERGY: 2516000 604.2142 1798.9860 1709.8629 97.7447 -212458.4404 18357.2858 0.0000 0.0000 34638.9956 -155251.3511 300.4073 -189890.3467 -155157.3527 300.1931 -74.6346 -45.8746 563326.4195 1.4465 1.5207 LDB: ============= START OF LOAD BALANCING ============== 6571.98 LDB: ============== END OF LOAD BALANCING =============== 6571.98 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6571.98 LDB: ============= START OF LOAD BALANCING ============== 6572.24 LDB: Largest compute 5840 load 0.025121 is 21.0% of average load 0.119672 LDB: Average compute 0.001342 is 1.1% of average load 0.119672 LDB: TIME 6572.25 LOAD: AVG 0.119672 MAX 0.16116 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.754 MB LDB: TIME 6572.25 LOAD: AVG 0.119672 MAX 0.16116 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.754 MB LDB: TIME 6572.25 LOAD: AVG 0.119672 MAX 0.16116 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.754 MB LDB: ============== END OF LOAD BALANCING =============== 6572.25 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6572.25 PRESSURE: 2517000 -45.0476 34.0976 5.24081 34.0989 -419.172 12.5441 5.24203 12.5434 -120.427 GPRESSURE: 2517000 -0.424534 12.6163 10.8331 90.0751 -395.145 64.4293 54.943 11.0267 -99.6727 PRESSAVG: 2517000 -6.20813 2.75715 -26.3701 2.75715 -11.9545 -11.2252 -26.3701 -11.2251 26.637 GPRESSAVG: 2517000 -6.52065 2.87989 -26.4168 2.49755 -12.1731 -11.0691 -26.3011 -11.6814 27.0232 TIMING: 2517000 CPU: 6570.64, 0.00258403/step Wall: 6570.64, 0.00258403/step, 5.37119 hours remaining, 205.648438 MB of memory in use. ENERGY: 2517000 619.9324 1833.7628 1719.1932 103.1622 -212374.3522 18071.8331 0.0000 0.0000 34579.8325 -155446.6360 299.8942 -190026.4685 -155355.1581 299.3664 -194.8821 -165.0807 561179.9950 2.8248 2.7765 PRESSURE: 2518000 61.3262 169.256 170.102 169.256 136.927 -123.374 170.102 -123.375 -35.3058 GPRESSURE: 2518000 107.853 231.945 237.377 130.046 130.234 -79.6148 179.281 -118.192 32.1538 PRESSAVG: 2518000 14.2051 3.26398 28.2927 3.26397 24.7439 -18.7661 28.2928 -18.7661 -11.6324 GPRESSAVG: 2518000 14.0397 2.6795 28.4004 3.78622 24.8891 -19.2767 28.072 -18.0083 -11.6624 TIMING: 2518000 CPU: 6573.22, 0.0025772/step Wall: 6573.22, 0.0025772/step, 5.35629 hours remaining, 205.648438 MB of memory in use. ENERGY: 2518000 614.6093 1865.0362 1704.8444 103.1558 -212188.1721 18321.0920 0.0000 0.0000 34476.0225 -155103.4118 298.9939 -189579.4343 -155008.2114 299.8187 54.3157 90.0805 560461.4709 9.1055 9.0888 PRESSURE: 2519000 5.21364 -98.4318 156.158 -98.4324 -147.535 3.99029 156.157 3.99154 -53.9416 GPRESSURE: 2519000 29.9905 -146.783 113.593 -24.3944 -68.9255 29.551 97.1444 61.2959 -54.5634 PRESSAVG: 2519000 6.49125 0.218646 19.5299 0.218649 -24.8717 5.28239 19.5299 5.28239 24.963 GPRESSAVG: 2519000 6.70346 0.679651 19.7789 0.168328 -24.9722 5.62831 19.5062 4.97404 24.9459 TIMING: 2519000 CPU: 6575.79, 0.00256752/step Wall: 6575.79, 0.00256752/step, 5.33544 hours remaining, 205.648438 MB of memory in use. ENERGY: 2519000 620.3696 1731.1415 1711.3608 102.5640 -212556.4607 18382.2979 0.0000 0.0000 34474.0043 -155534.7226 298.9764 -190008.7269 -155441.4503 299.1778 -65.4209 -31.1661 561689.1081 2.1942 2.2257 PRESSURE: 2520000 31.3044 -152.763 -142.085 -152.763 -429.939 -27.6613 -142.086 -27.661 -16.14 GPRESSURE: 2520000 95.8421 -192.984 -169.151 -140.913 -361.877 -57.8176 -76.8656 -41.1872 -47.7664 PRESSAVG: 2520000 22.5553 -13.1806 -3.61366 -13.1806 4.59176 -1.62025 -3.61365 -1.62024 -12.6058 GPRESSAVG: 2520000 22.381 -13.1581 -3.2334 -13.5108 4.6808 -1.73316 -3.88955 -1.4735 -12.5917 TIMING: 2520000 CPU: 6578.36, 0.00256979/step Wall: 6578.36, 0.00256979/step, 5.33945 hours remaining, 205.648438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2520000 569.2121 1753.7354 1691.6098 89.4142 -211560.9802 17808.2452 0.0000 0.0000 34595.3484 -155053.4151 300.0288 -189648.7634 -154961.5151 299.2252 -138.2581 -104.6005 562977.6797 4.8471 4.8234 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2520000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2520000 WRITING COORDINATES TO RESTART FILE AT STEP 2520000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2520000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 6582.68 LDB: ============== END OF LOAD BALANCING =============== 6582.68 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6582.68 LDB: ============= START OF LOAD BALANCING ============== 6582.94 LDB: Largest compute 5839 load 0.025556 is 21.4% of average load 0.119576 LDB: Average compute 0.001346 is 1.1% of average load 0.119576 LDB: TIME 6582.94 LOAD: AVG 0.119576 MAX 0.161903 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.699 MB LDB: TIME 6582.94 LOAD: AVG 0.119576 MAX 0.161903 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.723 MB LDB: TIME 6582.94 LOAD: AVG 0.119576 MAX 0.161903 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.723 MB LDB: ============== END OF LOAD BALANCING =============== 6582.94 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6582.95 PRESSURE: 2521000 235.153 159.213 -45.7762 159.213 64.0975 63.1168 -45.7755 63.1169 -79.3897 GPRESSURE: 2521000 289.493 137.183 -65.0022 116.986 81.6188 148.311 63.1147 87.1257 -63.7767 PRESSAVG: 2521000 4.55005 -7.66141 -21.808 -7.66139 7.72306 4.97225 -21.808 4.97224 -0.798264 GPRESSAVG: 2521000 4.70092 -8.09313 -22.3375 -7.0236 7.36745 5.27731 -21.4293 5.02185 -0.427423 TIMING: 2521000 CPU: 6581.34, 0.00297936/step Wall: 6581.34, 0.00297936/step, 6.18963 hours remaining, 206.468750 MB of memory in use. ENERGY: 2521000 570.3070 1764.2868 1718.6862 95.0167 -212085.8359 18302.6456 0.0000 0.0000 34518.7954 -155116.0982 299.3649 -189634.8936 -155022.9172 300.0306 73.2869 102.4451 561837.0020 3.8249 3.8803 PRESSURE: 2522000 -223.91 144.016 266.643 144.016 -4.15401 -57.9861 266.643 -57.986 -208.821 GPRESSURE: 2522000 -171.437 119.377 226.324 82.8783 8.75114 -32.2176 286.391 48.0783 -174.058 PRESSAVG: 2522000 -15.8573 19.2981 -32.2338 19.2981 24.9414 17.545 -32.2338 17.5449 -18.8366 GPRESSAVG: 2522000 -15.9049 19.5523 -31.9509 18.7048 25.1275 17.1703 -32.1648 17.5489 -19.0783 TIMING: 2522000 CPU: 6583.91, 0.00257371/step Wall: 6583.91, 0.00257371/step, 5.34616 hours remaining, 206.671875 MB of memory in use. ENERGY: 2522000 577.8570 1798.2256 1716.1897 102.6701 -211537.3988 17777.9986 0.0000 0.0000 34365.2373 -155199.2205 298.0332 -189564.4577 -155101.5402 299.4338 -145.6286 -112.2477 562454.7351 -3.2508 -3.2852 PRESSURE: 2523000 94.723 118.275 -66.6341 118.275 -43.9992 -52.7994 -66.6357 -52.8012 3.07216 GPRESSURE: 2523000 128.524 75.5719 -34.0207 187.299 30.432 44.717 -81.1111 -134.931 -1.36084 PRESSAVG: 2523000 3.27779 2.22746 16.4361 2.22745 -0.560014 13.3428 16.4361 13.3428 -0.182616 GPRESSAVG: 2523000 3.27219 2.37102 15.7768 2.47486 -0.508775 13.4268 16.4065 13.2356 -0.503034 TIMING: 2523000 CPU: 6586.48, 0.00257087/step Wall: 6586.48, 0.00257087/step, 5.33955 hours remaining, 206.671875 MB of memory in use. ENERGY: 2523000 619.3981 1773.8757 1696.7158 99.6014 -212400.2259 18464.6538 0.0000 0.0000 34589.7237 -155156.2574 299.9800 -189745.9811 -155069.8930 299.3694 17.9320 52.5316 563025.4957 0.8451 0.7535 PRESSURE: 2524000 -83.0378 49.4159 22.8559 49.4168 -128.118 165.362 22.8563 165.363 -115.595 GPRESSURE: 2524000 -44.3836 40.6881 -17.7089 73.2155 -133.152 164.616 38.726 207.127 -47.3946 PRESSAVG: 2524000 -13.448 15.605 26.3922 15.6051 15.6625 -34.1671 26.3922 -34.1671 -3.6875 GPRESSAVG: 2524000 -13.5597 15.3698 26.6657 15.7495 15.7226 -34.5207 26.3321 -34.028 -3.35704 TIMING: 2524000 CPU: 6589.06, 0.00257498/step Wall: 6589.06, 0.00257498/step, 5.34737 hours remaining, 206.671875 MB of memory in use. ENERGY: 2524000 606.6251 1822.8221 1728.4874 99.6128 -211901.2238 18106.0747 0.0000 0.0000 34395.3437 -155142.2580 298.2943 -189537.6017 -155046.4334 299.8600 -108.9172 -74.9768 563661.2616 -0.4910 -0.3980 LDB: ============= START OF LOAD BALANCING ============== 6592.98 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 6592.98 LDB: =============== DONE WITH MIGRATION ================ 6592.98 LDB: ============= START OF LOAD BALANCING ============== 6593.24 LDB: Largest compute 5839 load 0.026553 is 22.2% of average load 0.119555 LDB: Average compute 0.001348 is 1.1% of average load 0.119555 LDB: TIME 6593.24 LOAD: AVG 0.119555 MAX 0.161833 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.828 MB LDB: TIME 6593.24 LOAD: AVG 0.119555 MAX 0.161833 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.828 MB LDB: TIME 6593.24 LOAD: AVG 0.119555 MAX 0.161833 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.828 MB LDB: ============== END OF LOAD BALANCING =============== 6593.25 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6593.25 PRESSURE: 2525000 27.423 51.6697 -120.391 51.67 -23.8007 120.127 -120.392 120.128 225.078 GPRESSURE: 2525000 64.4746 29.6165 -90.7649 75.6871 -18.3097 211.8 -118.713 36.6246 290.108 PRESSAVG: 2525000 38.4808 -15.4324 -28.4759 -15.4323 -19.2816 7.23384 -28.4758 7.23391 -6.92666 GPRESSAVG: 2525000 38.6516 -15.2507 -28.4004 -15.2302 -19.2417 7.6068 -28.1064 6.77036 -7.10025 TIMING: 2525000 CPU: 6591.64, 0.00258525/step Wall: 6591.64, 0.00258525/step, 5.36798 hours remaining, 207.000000 MB of memory in use. ENERGY: 2525000 615.9897 1807.1963 1719.8185 107.0797 -212002.8416 18192.7130 0.0000 0.0000 34564.3238 -154995.7206 299.7597 -189560.0444 -154900.2493 299.7436 76.2333 112.0910 560919.3397 4.0909 4.1032 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2525000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2525000 WRITING COORDINATES TO RESTART FILE AT STEP 2525000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2525000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2526000 13.2801 -2.38686 -107.479 -2.38682 54.7505 -70.6585 -107.48 -70.6588 -325.614 GPRESSURE: 2526000 35.8718 -53.7666 -56.4038 3.6297 78.8694 -44.1771 -108.829 -28.9518 -273.24 PRESSAVG: 2526000 -21.6286 -8.31564 -16.1504 -8.31566 6.62607 -1.58057 -16.1504 -1.58061 17.3512 GPRESSAVG: 2526000 -21.6776 -8.11794 -16.1634 -8.60107 6.34597 -1.66832 -16.8357 -1.46169 17.1636 TIMING: 2526000 CPU: 6595.72, 0.00407751/step Wall: 6595.72, 0.00407751/step, 8.46537 hours remaining, 207.000000 MB of memory in use. ENERGY: 2526000 610.1435 1826.4353 1725.8067 103.4863 -211664.4176 17961.2802 0.0000 0.0000 34648.7142 -154788.5514 300.4916 -189437.2656 -154694.9000 301.0082 -85.8611 -52.8329 562005.1707 0.7829 0.6107 PRESSURE: 2527000 -10.5199 -13.6672 -29.5802 -13.6668 -53.428 -179.837 -29.5807 -179.837 52.5852 GPRESSURE: 2527000 26.0352 1.68779 68.5399 -67.2471 11.9228 -157.921 -69.6444 -215.068 39.8216 PRESSAVG: 2527000 34.5419 0.175509 -26.5259 0.175565 -21.8 10.1119 -26.5259 10.1119 -2.77933 GPRESSAVG: 2527000 34.7592 0.038446 -26.5602 0.0743391 -21.8682 9.62742 -26.4338 10.272 -2.7338 TIMING: 2527000 CPU: 6598.29, 0.00257302/step Wall: 6598.29, 0.00257302/step, 5.34116 hours remaining, 207.000000 MB of memory in use. ENERGY: 2527000 606.8302 1816.0353 1711.7553 98.6431 -212394.6959 18313.2596 0.0000 0.0000 34847.9840 -155000.1884 302.2198 -189848.1724 -154902.8448 300.3839 -3.7876 25.9265 561688.2547 3.3209 3.3857 PRESSURE: 2528000 -275.714 60.7255 76.442 60.7256 68.9345 -24.3268 76.4415 -24.3274 -84.0053 GPRESSURE: 2528000 -192.635 52.3765 68.0363 27.0678 67.694 -14.6992 79.8922 2.09865 -51.7549 PRESSAVG: 2528000 37.466 12.5005 0.859325 12.5005 -24.1057 -32.5273 0.859296 -32.5273 -4.72782 GPRESSAVG: 2528000 37.1406 12.8579 0.604717 12.3066 -23.8707 -33.0829 1.23262 -32.217 -4.63844 TIMING: 2528000 CPU: 6600.86, 0.00256547/step Wall: 6600.86, 0.00256547/step, 5.32477 hours remaining, 207.000000 MB of memory in use. ENERGY: 2528000 622.0879 1855.3485 1726.1735 109.7178 -211997.0119 18365.2011 0.0000 0.0000 34307.5090 -155010.9740 297.5325 -189318.4831 -154920.9747 300.1073 -96.9281 -58.8986 563263.3975 2.8775 2.8771 LDB: ============= START OF LOAD BALANCING ============== 6604.78 LDB: ============== END OF LOAD BALANCING =============== 6604.78 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6604.78 LDB: ============= START OF LOAD BALANCING ============== 6605.04 LDB: Largest compute 5839 load 0.026573 is 22.2% of average load 0.119567 LDB: Average compute 0.001350 is 1.1% of average load 0.119567 LDB: TIME 6605.05 LOAD: AVG 0.119567 MAX 0.160436 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.57 MB LDB: TIME 6605.05 LOAD: AVG 0.119567 MAX 0.160436 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.57 MB LDB: TIME 6605.05 LOAD: AVG 0.119567 MAX 0.160436 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.57 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6605.05 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6605.05 PRESSURE: 2529000 -4.3493 65.7083 -41.8506 65.7076 275.824 -10.3049 -41.8511 -10.3047 -187.625 GPRESSURE: 2529000 78.1972 113.43 -45.6175 71.6707 288.243 89.6747 -19.8622 -80.9764 -180.085 PRESSAVG: 2529000 11.2073 6.85955 31.4016 6.85952 22.186 -0.540643 31.4016 -0.540692 -25.8517 GPRESSAVG: 2529000 11.3373 6.66833 31.6934 6.88698 21.9318 0.183494 31.0811 -0.612781 -25.7842 TIMING: 2529000 CPU: 6603.44, 0.00258289/step Wall: 6603.44, 0.00258289/step, 5.36021 hours remaining, 207.945312 MB of memory in use. ENERGY: 2529000 577.0161 1762.7357 1717.9820 100.9993 -212013.9376 18294.2350 0.0000 0.0000 34813.8048 -154747.1648 301.9234 -189560.9696 -154655.1854 300.0182 27.9501 62.1187 563089.1578 2.5139 2.4949 PRESSURE: 2530000 -124.427 -86.7664 34.2594 -86.7645 62.7668 -129.349 34.2591 -129.35 206.966 GPRESSURE: 2530000 -45.6992 -66.1297 -5.11969 -140.236 60.8177 -150.161 110.213 -167.553 246.287 PRESSAVG: 2530000 17.1345 -43.8031 11.5344 -43.8031 -48.6503 14.5628 11.5344 14.5627 47.7367 GPRESSAVG: 2530000 17.2151 -43.8907 11.619 -43.8296 -48.5023 14.385 11.6354 14.119 47.6631 TIMING: 2530000 CPU: 6606.01, 0.00257211/step Wall: 6606.01, 0.00257211/step, 5.33712 hours remaining, 207.945312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2530000 583.1844 1733.0177 1710.5872 100.0233 -212174.7698 18373.7365 0.0000 0.0000 34575.0213 -155099.1994 299.8525 -189674.2207 -155009.3260 300.0366 48.4353 87.1351 563111.1608 5.4069 5.4586 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2530000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2530000 WRITING COORDINATES TO RESTART FILE AT STEP 2530000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2530000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2531000 109.033 20.1465 -43.3784 20.1468 188.324 12.7881 -43.3782 12.7885 157.233 GPRESSURE: 2531000 169.997 45.034 4.72458 -21.7397 191.664 45.5511 -20.1028 2.61911 186.258 PRESSAVG: 2531000 -24.0072 -17.9513 10.233 -17.9514 2.83732 31.1295 10.2329 31.1295 26.4581 GPRESSAVG: 2531000 -24.1691 -18.1464 10.0193 -17.7913 2.59194 31.1466 10.5741 31.2108 26.599 TIMING: 2531000 CPU: 6608.66, 0.00265063/step Wall: 6608.66, 0.00265063/step, 5.49933 hours remaining, 208.183594 MB of memory in use. ENERGY: 2531000 604.4964 1723.3682 1715.2097 103.3018 -212500.0873 18440.8635 0.0000 0.0000 34521.5958 -155391.2518 299.3892 -189912.8476 -155292.5040 298.9599 151.5300 182.6398 560814.4214 1.7627 1.6740 PRESSURE: 2532000 225.271 195.618 37.0926 195.617 228.742 14.6133 37.0929 14.6118 -0.358907 GPRESSURE: 2532000 229.191 180.103 41.1046 199.227 256.315 -35.032 43.443 8.23006 68.2962 PRESSAVG: 2532000 5.32981 -10.1662 1.97676 -10.1662 -23.4834 9.13893 1.97675 9.13887 27.1436 GPRESSAVG: 2532000 5.64316 -10.2441 1.86694 -10.1824 -23.2979 8.94682 1.89954 9.28438 26.7971 TIMING: 2532000 CPU: 6611.24, 0.00257328/step Wall: 6611.24, 0.00257328/step, 5.33813 hours remaining, 208.183594 MB of memory in use. ENERGY: 2532000 596.1125 1812.0897 1721.3444 103.1323 -212509.1459 18503.0707 0.0000 0.0000 34484.3802 -155289.0160 299.0664 -189773.3962 -155202.7321 299.2257 151.2182 184.6008 560638.5634 2.9967 3.0474 LDB: ============= START OF LOAD BALANCING ============== 6615.16 LDB: ============== END OF LOAD BALANCING =============== 6615.16 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6615.16 LDB: ============= START OF LOAD BALANCING ============== 6615.42 LDB: Largest compute 5839 load 0.026537 is 22.2% of average load 0.119643 LDB: Average compute 0.001349 is 1.1% of average load 0.119643 LDB: TIME 6615.42 LOAD: AVG 0.119643 MAX 0.160926 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.188 MB LDB: TIME 6615.42 LOAD: AVG 0.119643 MAX 0.160926 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.188 MB LDB: TIME 6615.42 LOAD: AVG 0.119643 MAX 0.160926 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.188 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6615.42 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6615.43 PRESSURE: 2533000 31.4178 26.8119 23.2604 26.8113 -23.6548 91.464 23.2606 91.4633 -423.789 GPRESSURE: 2533000 45.3416 61.4467 73.3258 118.697 7.32247 58.9615 81.9904 42.0628 -379.837 PRESSAVG: 2533000 15.6687 0.636431 13.1576 0.636431 8.55964 -9.97962 13.1576 -9.97961 -30.3772 GPRESSAVG: 2533000 15.5537 0.97876 12.4417 0.409188 8.53577 -9.87683 13.1572 -9.82751 -30.0788 TIMING: 2533000 CPU: 6613.82, 0.00258148/step Wall: 6613.82, 0.00258148/step, 5.35443 hours remaining, 209.128906 MB of memory in use. ENERGY: 2533000 617.1338 1775.2772 1748.7956 95.8250 -212130.8838 17992.7240 0.0000 0.0000 34666.7291 -155234.3992 300.6479 -189901.1283 -155138.7849 299.3344 -138.6754 -109.0577 562093.8614 -2.0496 -1.9964 PRESSURE: 2534000 -108.979 89.3402 -40.1458 89.3393 -61.371 -68.7318 -40.1463 -68.7315 -30.3601 GPRESSURE: 2534000 -67.7184 87.5108 17.915 66.3672 -80.5465 -37.1536 -64.9663 -101.238 56.8062 PRESSAVG: 2534000 -43.269 24.5441 18.5974 24.5441 14.0502 -37.5775 18.5974 -37.5774 34.6767 GPRESSAVG: 2534000 -43.2278 24.7771 19.0491 24.1706 13.7181 -37.8486 18.5827 -37.5911 34.8788 TIMING: 2534000 CPU: 6616.39, 0.00257433/step Wall: 6616.39, 0.00257433/step, 5.33888 hours remaining, 209.332031 MB of memory in use. ENERGY: 2534000 543.1499 1797.4167 1702.5883 107.0805 -212135.1215 18076.5556 0.0000 0.0000 34679.9861 -155228.3444 300.7628 -189908.3305 -155135.3814 299.9388 -66.9032 -30.4863 562674.3320 1.8193 1.7897 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2535000 WRITING COORDINATES TO RESTART FILE AT STEP 2535000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2535000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2535000 2.20253 50.9677 200.534 50.9683 124.382 135.789 200.535 135.789 -108.117 GPRESSURE: 2535000 35.0203 -16.0565 221.572 72.8778 121.573 214.653 118.769 100.162 -27.3995 PRESSAVG: 2535000 -5.50188 18.9729 -5.90688 18.973 -11.8371 27.2091 -5.90688 27.2091 9.89911 GPRESSAVG: 2535000 -5.69479 18.5983 -6.0718 19.1451 -11.4946 26.8647 -5.99967 27.6593 9.67845 TIMING: 2535000 CPU: 6618.99, 0.00259674/step Wall: 6618.99, 0.00259674/step, 5.38463 hours remaining, 209.457031 MB of memory in use. ENERGY: 2535000 615.0256 1925.5096 1728.2971 96.2798 -212393.3379 18315.0532 0.0000 0.0000 34456.9667 -155256.2059 298.8287 -189713.1726 -155171.9688 300.1902 6.1557 43.0644 560655.5421 -2.4800 -2.5037 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2535000 PRESSURE: 2536000 -34.8266 -19.7131 60.5479 -19.7127 -64.2978 57.8152 60.5476 57.8164 -12.2788 GPRESSURE: 2536000 -14.1489 -39.0854 89.5692 -4.75632 -40.4517 76.4048 87.095 77.8638 30.7957 PRESSAVG: 2536000 -23.3738 12.2139 -22.5092 12.2138 21.8257 8.96776 -22.5092 8.96776 0.391981 GPRESSAVG: 2536000 -23.2743 12.4841 -21.8918 12.1407 21.6547 8.89698 -22.6928 8.87656 0.481618 TIMING: 2536000 CPU: 6621.56, 0.00257609/step Wall: 6621.56, 0.00257609/step, 5.34109 hours remaining, 209.457031 MB of memory in use. ENERGY: 2536000 583.3456 1813.2910 1695.5283 105.2849 -212199.1619 18283.1920 0.0000 0.0000 34332.0118 -155386.5082 297.7450 -189718.5200 -155292.4704 299.5094 -37.1344 -7.9350 561392.5116 -0.3854 -0.3793 LDB: ============= START OF LOAD BALANCING ============== 6625.49 LDB: ============== END OF LOAD BALANCING =============== 6625.49 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6625.49 LDB: ============= START OF LOAD BALANCING ============== 6625.75 LDB: Largest compute 5839 load 0.026705 is 22.3% of average load 0.119597 LDB: Average compute 0.001341 is 1.1% of average load 0.119597 LDB: TIME 6625.75 LOAD: AVG 0.119597 MAX 0.162524 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.852 MB LDB: TIME 6625.75 LOAD: AVG 0.119597 MAX 0.162524 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.055 MB LDB: TIME 6625.75 LOAD: AVG 0.119597 MAX 0.162524 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.055 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6625.76 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6625.76 PRESSURE: 2537000 65.2578 68.9658 -30.5062 68.965 14.6332 207.229 -30.506 207.23 -82.678 GPRESSURE: 2537000 30.9712 52.1869 -6.33035 44.7252 83.168 221.139 -126.97 118.365 -20.6336 PRESSAVG: 2537000 -9.25946 -15.022 33.0174 -15.0219 13.5322 3.68518 33.0174 3.68519 -22.9179 GPRESSAVG: 2537000 -9.48556 -14.993 32.8918 -15.2587 13.7638 3.63783 33.0682 3.55499 -22.949 TIMING: 2537000 CPU: 6624.15, 0.00258866/step Wall: 6624.15, 0.00258866/step, 5.36644 hours remaining, 207.953125 MB of memory in use. ENERGY: 2537000 616.3997 1811.2796 1717.0274 108.7085 -212089.6699 18199.8687 0.0000 0.0000 34355.9016 -155280.4844 297.9522 -189636.3861 -155187.5047 299.3326 -0.9290 31.1685 560928.6605 -6.2150 -6.2236 PRESSURE: 2538000 -145.076 -46.6835 -144.354 -46.6837 151.35 137.198 -144.353 137.198 271.95 GPRESSURE: 2538000 -114.77 -68.5458 -50.1827 52.5509 213.555 155.365 -53.1858 188.071 274.662 PRESSAVG: 2538000 3.50983 17.777 14.2451 17.777 -5.63952 35.718 14.2451 35.718 -10.8519 GPRESSAVG: 2538000 3.63684 17.9813 14.0672 17.9965 -5.78729 36.3325 14.3236 35.3676 -11.0355 TIMING: 2538000 CPU: 6626.73, 0.0025728/step Wall: 6626.73, 0.0025728/step, 5.33284 hours remaining, 208.156250 MB of memory in use. ENERGY: 2538000 611.4084 1852.7405 1731.9447 85.7307 -211809.7003 18127.9129 0.0000 0.0000 34688.5762 -154711.3868 300.8373 -189399.9630 -154612.9301 300.9491 92.7414 124.4821 560716.2248 -4.3272 -4.3953 PRESSURE: 2539000 17.3059 -81.2026 -140.552 -81.2019 -193.948 -90.5461 -140.553 -90.5462 -285.28 GPRESSURE: 2539000 -7.19326 80.3774 -131.819 -155.152 -122.118 2.15804 -151.219 -185.644 -220.641 PRESSAVG: 2539000 3.89887 -1.49935 2.04458 -1.49935 11.4459 13.9328 2.0446 13.9328 -8.34007 GPRESSAVG: 2539000 3.67721 -1.67042 1.87593 -1.49704 11.2984 13.529 2.83916 14.2982 -8.04794 TIMING: 2539000 CPU: 6629.3, 0.00257062/step Wall: 6629.3, 0.00257062/step, 5.3276 hours remaining, 208.156250 MB of memory in use. ENERGY: 2539000 611.3520 1875.7457 1716.3026 101.5698 -211926.9800 18185.9176 0.0000 0.0000 34442.9344 -154993.1579 298.7070 -189436.0923 -154895.9934 300.4397 -153.9743 -116.6508 563820.8544 2.3349 2.3092 PRESSURE: 2540000 -175.732 138.474 -83.6631 138.475 -226.494 -61.1486 -83.6641 -61.1477 45.3845 GPRESSURE: 2540000 -142.142 129.916 -22.3515 159.815 -182.659 -82.6468 -105.791 -60.2812 53.006 PRESSAVG: 2540000 -18.7886 -4.30439 17.0628 -4.30445 5.29203 -3.57157 17.0628 -3.57153 19.7963 GPRESSAVG: 2540000 -18.6202 -4.21567 16.9793 -4.28236 5.05676 -3.94203 16.709 -3.60746 19.6784 TIMING: 2540000 CPU: 6631.87, 0.00257325/step Wall: 6631.87, 0.00257325/step, 5.33234 hours remaining, 208.246094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2540000 624.9481 1786.2515 1702.3325 96.1870 -212150.2377 18174.7343 0.0000 0.0000 34581.6901 -155184.0941 299.9104 -189765.7842 -155092.5859 300.2262 -118.9473 -90.5983 561290.7858 2.0999 2.0383 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2540000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2540000 WRITING COORDINATES TO RESTART FILE AT STEP 2540000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2540000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 6635.81 LDB: ============== END OF LOAD BALANCING =============== 6635.81 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6635.81 LDB: ============= START OF LOAD BALANCING ============== 6636.07 LDB: Largest compute 5839 load 0.025667 is 21.5% of average load 0.119590 LDB: Average compute 0.001342 is 1.1% of average load 0.119590 LDB: TIME 6636.07 LOAD: AVG 0.11959 MAX 0.16168 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.727 MB LDB: TIME 6636.07 LOAD: AVG 0.11959 MAX 0.16168 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.93 MB LDB: TIME 6636.07 LOAD: AVG 0.11959 MAX 0.16168 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.93 MB LDB: ============== END OF LOAD BALANCING =============== 6636.08 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6636.08 PRESSURE: 2541000 -88.247 113.298 18.3617 113.3 -124.632 223.748 18.3616 223.746 52.0109 GPRESSURE: 2541000 -83.1576 58.6701 74.5387 123.147 -69.1108 222.16 44.2215 184.657 104.633 PRESSAVG: 2541000 15.7592 -20.1697 33.2887 -20.1698 3.48356 -32.0481 33.2886 -32.0481 -9.96415 GPRESSAVG: 2541000 15.6018 -20.1427 33.1935 -20.346 3.97309 -30.9348 33.3868 -32.1844 -10.0625 TIMING: 2541000 CPU: 6634.47, 0.00259799/step Wall: 6634.47, 0.00259799/step, 5.3829 hours remaining, 207.203125 MB of memory in use. ENERGY: 2541000 591.4592 1793.6225 1717.6050 90.9316 -212176.3404 18063.1387 0.0000 0.0000 34597.0434 -155322.5401 300.0435 -189919.5835 -155230.1645 299.3008 -53.6228 -15.8785 560553.9049 3.0929 3.1708 PRESSURE: 2542000 80.6835 143.362 -183.98 143.363 38.5928 50.4334 -183.98 50.433 -82.7308 GPRESSURE: 2542000 118.765 123.58 -231.058 142.627 83.8312 27.0482 -139.889 86.6226 -73.3106 PRESSAVG: 2542000 8.89782 -15.7124 0.592372 -15.7124 -32.9819 1.04135 0.59237 1.04138 20.4562 GPRESSAVG: 2542000 9.09106 -16.1471 1.0982 -15.2042 -33.1691 0.215763 0.45213 1.09815 20.3761 TIMING: 2542000 CPU: 6637.04, 0.0025739/step Wall: 6637.04, 0.0025739/step, 5.33227 hours remaining, 207.203125 MB of memory in use. ENERGY: 2542000 611.6098 1791.2560 1722.6336 92.4730 -212164.0658 18224.3287 0.0000 0.0000 34586.4968 -155135.2680 299.9520 -189721.7648 -155042.7674 299.5340 12.1819 43.0954 561541.3115 -1.2093 -1.2340 PRESSURE: 2543000 -274.439 54.1429 -152.763 54.1412 -187.044 -95.7699 -152.763 -95.7687 109.824 GPRESSURE: 2543000 -169.086 60.2744 -128.511 2.34883 -176.349 26.6952 -177.263 -103.298 104.898 PRESSAVG: 2543000 41.8545 -12.7221 9.24434 -12.7221 -35.4853 8.27318 9.24432 8.27318 6.73881 GPRESSAVG: 2543000 42.0641 -12.2463 9.12967 -13.2322 -35.6465 8.08934 8.65632 8.89645 6.53829 TIMING: 2543000 CPU: 6639.61, 0.00257176/step Wall: 6639.61, 0.00257176/step, 5.32712 hours remaining, 207.203125 MB of memory in use. ENERGY: 2543000 602.4402 1789.1009 1742.8304 114.5953 -212093.6649 18108.8628 0.0000 0.0000 34575.9106 -155159.9248 299.8602 -189735.8354 -155070.2686 300.2703 -117.2196 -80.1790 562637.1086 4.3693 4.3186 PRESSURE: 2544000 -18.1575 -20.9468 107.513 -20.9473 -130.279 -30.5977 107.513 -30.5972 108.203 GPRESSURE: 2544000 50.7203 74.1211 148.46 -39.9022 -144.239 2.24124 169.993 -39.2551 156.188 PRESSAVG: 2544000 5.74843 0.324498 -25.8142 0.324522 0.717526 -15.8938 -25.8142 -15.8938 -19.3526 GPRESSAVG: 2544000 5.29867 0.350359 -25.7213 0.355522 0.958659 -15.8663 -25.635 -15.9967 -19.1256 TIMING: 2544000 CPU: 6642.18, 0.00256622/step Wall: 6642.18, 0.00256622/step, 5.31492 hours remaining, 207.203125 MB of memory in use. ENERGY: 2544000 594.3516 1751.1301 1737.2475 89.4542 -212073.4296 18170.8547 0.0000 0.0000 34541.1614 -155189.2302 299.5589 -189730.3915 -155106.8096 299.4465 -13.4111 20.8898 561154.8509 -4.2955 -4.2894 LDB: ============= START OF LOAD BALANCING ============== 6646.11 LDB: ============== END OF LOAD BALANCING =============== 6646.11 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6646.11 LDB: ============= START OF LOAD BALANCING ============== 6646.37 LDB: Largest compute 5839 load 0.025639 is 21.4% of average load 0.119688 LDB: Average compute 0.001341 is 1.1% of average load 0.119688 LDB: TIME 6646.37 LOAD: AVG 0.119688 MAX 0.160506 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.062 MB LDB: TIME 6646.37 LOAD: AVG 0.119688 MAX 0.160506 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.133 MB LDB: TIME 6646.37 LOAD: AVG 0.119688 MAX 0.160506 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.133 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6646.37 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6646.38 PRESSURE: 2545000 -33.5652 -82.9451 -130.982 -82.9458 14.1268 95.876 -130.981 95.876 12.9196 GPRESSURE: 2545000 -22.0962 -72.4306 -142.605 0.163349 55.9848 37.6149 -124.621 110.817 69.5518 PRESSAVG: 2545000 -28.0237 -0.292805 38.1312 -0.292819 -21.2916 1.72513 38.1313 1.72516 43.4248 GPRESSAVG: 2545000 -28.0727 -0.459755 38.2213 -0.138069 -21.2884 2.02905 38.3531 1.54537 43.2942 TIMING: 2545000 CPU: 6644.77, 0.00258946/step Wall: 6644.77, 0.00258946/step, 5.36234 hours remaining, 207.046875 MB of memory in use. ENERGY: 2545000 589.9372 1774.7107 1723.9391 103.6420 -212328.2361 18284.5244 0.0000 0.0000 34676.6651 -155174.8176 300.7340 -189851.4827 -155089.2799 299.7689 -2.1729 34.4801 560527.4533 -1.9635 -2.0223 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2545000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2545000 WRITING COORDINATES TO RESTART FILE AT STEP 2545000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2545000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2546000 -96.2676 -10.6463 62.0929 -10.6467 -209.306 -16.576 62.0935 -16.5772 34.7103 GPRESSURE: 2546000 -103.757 -70.2886 101.9 -50.7033 -188.796 -1.44246 105.346 -5.04941 105.347 PRESSAVG: 2546000 -20.4399 -10.4345 10.6721 -10.4345 -50.5185 -17.131 10.6721 -17.131 56.3334 GPRESSAVG: 2546000 -20.3401 -10.6438 10.1995 -10.3845 -50.9271 -17.0959 10.2597 -16.9319 56.3744 TIMING: 2546000 CPU: 6647.46, 0.00269099/step Wall: 6647.46, 0.00269099/step, 5.57184 hours remaining, 207.207031 MB of memory in use. ENERGY: 2546000 632.9977 1743.1919 1701.9786 106.0361 -211897.7794 18058.5114 0.0000 0.0000 34571.6265 -155083.4372 299.8231 -189655.0638 -154993.1874 299.6467 -90.2876 -62.4019 562702.9184 -4.8750 -4.9642 PRESSURE: 2547000 -242.755 89.8667 1.83179 89.8681 -275.935 -193.304 1.83197 -193.305 -180.055 GPRESSURE: 2547000 -132.945 51.1083 -6.36843 66.7251 -236.847 -249.592 188.208 -200.077 -213.857 PRESSAVG: 2547000 -26.8034 11.6387 11.1893 11.6387 -5.41383 -16.581 11.1893 -16.581 20.6189 GPRESSAVG: 2547000 -26.4763 12.0785 11.512 11.2599 -5.35642 -16.8405 11.9289 -16.7226 20.3611 TIMING: 2547000 CPU: 6650.02, 0.00256405/step Wall: 6650.02, 0.00256405/step, 5.3083 hours remaining, 207.207031 MB of memory in use. ENERGY: 2547000 590.2307 1737.7251 1709.0210 91.5560 -211434.0797 17852.1802 0.0000 0.0000 34624.8349 -154828.5319 300.2845 -189453.3668 -154740.4502 300.3300 -232.9150 -194.5497 563194.1197 -3.8661 -3.8239 PRESSURE: 2548000 -89.089 -23.2929 -130.329 -23.2929 -138.881 -81.8586 -130.329 -81.8601 -26.809 GPRESSURE: 2548000 -17.5671 3.14387 -142.32 -28.7295 -160.174 -49.0943 -44.7933 -192.181 9.60771 PRESSAVG: 2548000 19.386 8.37341 0.23473 8.37337 -24.9 -4.45549 0.234737 -4.45547 1.53702 GPRESSAVG: 2548000 19.1068 8.33498 -0.022281 8.51513 -24.9057 -4.61179 0.0424993 -4.0979 1.66073 TIMING: 2548000 CPU: 6652.59, 0.00256761/step Wall: 6652.59, 0.00256761/step, 5.31495 hours remaining, 207.207031 MB of memory in use. ENERGY: 2548000 629.4093 1826.7508 1728.7941 111.9233 -212098.1822 18228.5194 0.0000 0.0000 34491.2967 -155081.4886 299.1264 -189572.7853 -154994.3106 300.2062 -84.9263 -56.0444 562820.1594 -1.3257 -1.3794 LDB: ============= START OF LOAD BALANCING ============== 6656.52 LDB: ============== END OF LOAD BALANCING =============== 6656.52 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6656.52 LDB: ============= START OF LOAD BALANCING ============== 6656.78 LDB: Largest compute 5839 load 0.025742 is 21.5% of average load 0.119611 LDB: Average compute 0.001333 is 1.1% of average load 0.119611 LDB: TIME 6656.78 LOAD: AVG 0.119611 MAX 0.160626 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.512 MB LDB: TIME 6656.78 LOAD: AVG 0.119611 MAX 0.160626 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.715 MB LDB: TIME 6656.78 LOAD: AVG 0.119611 MAX 0.160626 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.715 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6656.78 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6656.79 PRESSURE: 2549000 222.192 69.1367 -52.9541 69.1376 80.4947 -204.998 -52.9534 -204.996 258.241 GPRESSURE: 2549000 186.845 -18.4828 -42.1333 58.4776 146.641 -238.685 -22.3537 -227.343 317.715 PRESSAVG: 2549000 -41.2953 -13.4664 -9.46589 -13.4664 16.75 -20.782 -9.46588 -20.7819 10.4215 GPRESSAVG: 2549000 -41.4848 -13.7615 -9.2848 -13.3788 17.0948 -20.379 -9.41584 -20.6738 10.1601 TIMING: 2549000 CPU: 6655.18, 0.00258674/step Wall: 6655.18, 0.00258674/step, 5.35383 hours remaining, 206.671875 MB of memory in use. ENERGY: 2549000 582.5546 1844.7421 1705.6599 95.3733 -212196.3457 18531.3714 0.0000 0.0000 34410.2416 -155026.4029 298.4235 -189436.6445 -154930.9737 299.5808 186.9758 217.0671 562137.7418 -4.7080 -4.7433 PRESSURE: 2550000 -151.755 -45.5462 57.31 -45.5468 -303.634 100.78 57.3096 100.779 -92.7763 GPRESSURE: 2550000 -123.659 -136.616 108.782 -10.4671 -286.521 63.9684 -47.6247 102.635 -46.0397 PRESSAVG: 2550000 -0.0481242 2.94204 4.90907 2.94208 -5.12332 -10.0016 4.90909 -10.0016 9.87558 GPRESSAVG: 2550000 0.136418 3.2303 4.84499 2.9821 -5.50187 -10.0698 4.97715 -9.70134 10.0239 TIMING: 2550000 CPU: 6657.75, 0.00257468/step Wall: 6657.75, 0.00257468/step, 5.32815 hours remaining, 206.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2550000 587.1303 1822.8108 1725.8226 90.0719 -212043.5630 17905.9947 0.0000 0.0000 34524.8977 -155386.8351 299.4178 -189911.7328 -155295.8028 299.6345 -182.7220 -152.0729 563046.4115 1.5680 1.5528 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2550000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2550000 WRITING COORDINATES TO RESTART FILE AT STEP 2550000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2550000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2551000 13.7346 -41.2791 -45.6128 -41.2783 77.3239 138.543 -45.6136 138.543 -243.649 GPRESSURE: 2551000 98.3115 -24.5286 -1.12997 -146.856 106.15 112.553 -23.7795 91.855 -254.956 PRESSAVG: 2551000 -15.7834 -18.5595 -9.91832 -18.5594 6.34761 41.3107 -9.91832 41.3107 14.6879 GPRESSAVG: 2551000 -15.9197 -18.5455 -9.95572 -18.8017 6.49711 41.4243 -10.4923 40.9464 14.4374 TIMING: 2551000 CPU: 6660.34, 0.00258374/step Wall: 6660.34, 0.00258374/step, 5.3462 hours remaining, 207.000000 MB of memory in use. ENERGY: 2551000 582.0383 1809.1974 1729.4675 102.1561 -212587.0986 18258.0615 0.0000 0.0000 34487.7389 -155618.4389 299.0956 -190106.1778 -155527.4093 298.5268 -50.8634 -16.8317 561654.1848 1.7507 1.6716 PRESSURE: 2552000 4.30247 -181.853 118.892 -181.852 -19.1634 -44.9365 118.891 -44.9347 -77.1383 GPRESSURE: 2552000 47.7118 -150.203 -28.1047 -194.138 59.3343 -112.197 97.6955 -15.6991 -83.4558 PRESSAVG: 2552000 -20.5481 7.98024 8.81591 7.98023 14.6922 10.5967 8.81591 10.5967 -4.26976 GPRESSAVG: 2552000 -20.7155 7.80262 8.76422 8.01583 15.0412 10.2498 9.0494 10.8087 -4.37577 TIMING: 2552000 CPU: 6662.9, 0.00256802/step Wall: 6662.9, 0.00256802/step, 5.31295 hours remaining, 207.000000 MB of memory in use. ENERGY: 2552000 606.0250 1803.8524 1733.0915 102.6424 -212538.5383 18114.7846 0.0000 0.0000 34456.5691 -155721.5734 298.8252 -190178.1425 -155623.8366 298.3441 -30.6664 7.8634 560113.2686 -3.3752 -3.3500 LDB: ============= START OF LOAD BALANCING ============== 6666.83 LDB: ============== END OF LOAD BALANCING =============== 6666.83 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6666.83 LDB: ============= START OF LOAD BALANCING ============== 6667.09 LDB: Largest compute 5839 load 0.026503 is 22.1% of average load 0.119656 LDB: Average compute 0.001338 is 1.1% of average load 0.119656 LDB: TIME 6667.1 LOAD: AVG 0.119656 MAX 0.161419 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.699 MB LDB: TIME 6667.1 LOAD: AVG 0.119656 MAX 0.161419 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.758 MB LDB: TIME 6667.1 LOAD: AVG 0.119656 MAX 0.161419 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.758 MB LDB: ============== END OF LOAD BALANCING =============== 6667.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6667.1 PRESSURE: 2553000 79.6909 -46.5282 60.8624 -46.5293 -168.119 -74.7731 60.861 -74.7725 -28.8005 GPRESSURE: 2553000 128.729 1.66075 103.285 -53.342 -159.642 -20.7037 58.3003 -39.9925 18.2694 PRESSAVG: 2553000 24.0016 -25.9242 6.02286 -25.9242 -17.5052 -2.65316 6.02287 -2.65318 9.19718 GPRESSAVG: 2553000 23.9662 -25.624 6.08386 -25.7378 -17.3043 -2.45012 6.41816 -2.62093 9.10896 TIMING: 2553000 CPU: 6665.5, 0.00259284/step Wall: 6665.5, 0.00259284/step, 5.36359 hours remaining, 208.824219 MB of memory in use. ENERGY: 2553000 589.5079 1779.1845 1722.2023 99.4988 -212386.6772 18351.4802 0.0000 0.0000 34678.2231 -155166.5804 300.7475 -189844.8035 -155064.9912 299.1623 -39.0763 -4.2147 564797.7525 5.2312 5.2569 PRESSURE: 2554000 -120.222 -15.4624 18.3964 -15.4635 69.2595 103.658 18.3955 103.657 -271.41 GPRESSURE: 2554000 -107.667 68.6816 52.8796 -46.7746 72.8085 -32.4049 4.02641 163.658 -191.026 PRESSAVG: 2554000 -7.6572 -21.7225 3.88355 -21.7225 -6.17661 -19.8945 3.88352 -19.8945 6.62809 GPRESSAVG: 2554000 -7.52356 -22.1226 4.15556 -21.8297 -6.54632 -19.5332 3.35927 -20.1174 6.91775 TIMING: 2554000 CPU: 6668.07, 0.00257377/step Wall: 6668.07, 0.00257377/step, 5.32341 hours remaining, 209.265625 MB of memory in use. ENERGY: 2554000 622.0291 1846.1476 1716.3068 93.5913 -212241.9714 18095.3692 0.0000 0.0000 34368.2595 -155500.2680 298.0594 -189868.5275 -155405.7133 298.9448 -107.4577 -75.2950 562242.2085 -2.4019 -2.3840 PRESSURE: 2555000 -65.1787 -60.1559 -188.147 -60.1569 7.62062 115.202 -188.146 115.202 68.0496 GPRESSURE: 2555000 -6.34996 -63.5119 -130.468 -121.497 59.7736 134.539 -200.346 47.4982 64.3468 PRESSAVG: 2555000 12.6024 -8.5549 12.1137 -8.55491 -11.9062 -25.4523 12.1136 -25.4524 15.784 GPRESSAVG: 2555000 12.5621 -8.19669 11.6659 -8.47645 -11.515 -25.8394 12.6657 -25.4471 15.687 TIMING: 2555000 CPU: 6670.65, 0.00257873/step Wall: 6670.65, 0.00257873/step, 5.33296 hours remaining, 209.265625 MB of memory in use. ENERGY: 2555000 629.9989 1765.6505 1726.6783 92.1604 -212273.3483 18365.0308 0.0000 0.0000 34440.1958 -155253.6336 298.6832 -189693.8294 -155157.0468 298.8379 3.4972 39.2568 563014.9970 5.4934 5.5780 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2555000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2555000 WRITING COORDINATES TO RESTART FILE AT STEP 2555000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2555000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2556000 121.63 12.5625 -101.953 12.5616 112.469 139.65 -101.952 139.651 -8.56339 GPRESSURE: 2556000 204.16 -71.9943 -166.97 5.47456 72.9215 96.6404 -105.763 168.528 51.3221 PRESSAVG: 2556000 3.95566 9.33111 -15.0647 9.33112 -14.4245 -6.22745 -15.0646 -6.22742 8.00902 GPRESSAVG: 2556000 4.07869 9.00247 -14.8892 8.90858 -14.8004 -6.33708 -15.6951 -6.54877 8.21802 TIMING: 2556000 CPU: 6673.24, 0.0025905/step Wall: 6673.24, 0.0025905/step, 5.35659 hours remaining, 209.390625 MB of memory in use. ENERGY: 2556000 584.5526 1808.8888 1735.0516 95.7900 -212687.0348 18354.7627 0.0000 0.0000 34479.0735 -155628.9156 299.0204 -190107.9891 -155533.2170 298.8288 75.1788 109.4680 559532.9781 -0.8199 -0.8346 LDB: ============= START OF LOAD BALANCING ============== 6677.17 LDB: ============== END OF LOAD BALANCING =============== 6677.17 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6677.17 LDB: ============= START OF LOAD BALANCING ============== 6677.43 LDB: Largest compute 5839 load 0.024704 is 20.6% of average load 0.119681 LDB: Average compute 0.001337 is 1.1% of average load 0.119681 LDB: TIME 6677.43 LOAD: AVG 0.119681 MAX 0.162905 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.281 MB LDB: TIME 6677.43 LOAD: AVG 0.119681 MAX 0.162905 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.484 MB LDB: TIME 6677.43 LOAD: AVG 0.119681 MAX 0.162905 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.484 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6677.43 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6677.44 PRESSURE: 2557000 -189.68 42.0867 -123.513 42.0858 -134.593 -136.159 -123.512 -136.159 -173.836 GPRESSURE: 2557000 -187.78 146.339 -200.424 -49.3011 -109.435 -193.87 -52.6473 -165.062 -100.812 PRESSAVG: 2557000 27.8488 14.7135 6.06517 14.7135 -32.4826 10.2179 6.06516 10.2179 -14.5498 GPRESSAVG: 2557000 27.7922 15.2527 5.98786 14.8399 -32.3075 9.76347 6.64434 10.4917 -14.6216 TIMING: 2557000 CPU: 6675.83, 0.00258639/step Wall: 6675.83, 0.00258639/step, 5.34737 hours remaining, 206.789062 MB of memory in use. ENERGY: 2557000 601.5035 1779.1810 1716.3143 100.6113 -211994.6723 18050.8301 0.0000 0.0000 34290.0499 -155456.1821 297.3811 -189746.2320 -155366.6477 299.3046 -166.0363 -132.6757 562054.0897 -6.3945 -6.3790 PRESSURE: 2558000 -199.74 -63.756 39.8286 -63.7567 60.3519 95.2846 39.8303 95.2845 94.8856 GPRESSURE: 2558000 -134.974 -72.9459 -19.5523 -22.8063 32.7354 149.594 89.1034 65.1731 141.866 PRESSAVG: 2558000 -23.4183 -7.53137 39.8309 -7.53135 23.0679 -37.3156 39.8309 -37.3156 8.85704 GPRESSAVG: 2558000 -23.2559 -8.53699 39.5848 -6.68699 23.1058 -36.2145 39.4184 -37.6013 8.58248 TIMING: 2558000 CPU: 6678.39, 0.00256627/step Wall: 6678.39, 0.00256627/step, 5.30505 hours remaining, 207.007812 MB of memory in use. ENERGY: 2558000 585.2657 1776.0281 1715.8490 96.9181 -212162.7546 18190.2365 0.0000 0.0000 34452.9441 -155345.5130 298.7938 -189798.4571 -155251.1689 299.2373 -14.8341 13.2092 560280.4604 2.8355 2.8108 PRESSURE: 2559000 123.734 -57.7167 29.8025 -57.7173 39.2942 104.539 29.8023 104.538 85.3268 GPRESSURE: 2559000 165.046 -9.83296 -7.01998 -45.5367 38.9908 40.0711 -12.2243 109.037 150.634 PRESSAVG: 2559000 -5.42343 13.2762 -23.7366 13.2762 7.55047 -5.91986 -23.7366 -5.91987 6.73163 GPRESSAVG: 2559000 -5.52334 13.7815 -23.9706 12.4352 7.43285 -6.51244 -23.4276 -5.55313 7.16655 TIMING: 2559000 CPU: 6680.96, 0.00256829/step Wall: 6680.96, 0.00256829/step, 5.30851 hours remaining, 207.007812 MB of memory in use. ENERGY: 2559000 588.9611 1801.7123 1690.2557 90.0213 -212490.5946 18357.3963 0.0000 0.0000 34448.6213 -155513.6264 298.7563 -189962.2478 -155422.6472 298.8363 82.7849 118.2234 562004.9111 2.9529 3.0254 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2560000 WRITING COORDINATES TO RESTART FILE AT STEP 2560000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2560000 -154.918 203.065 24.8149 203.065 -233.897 -1.82288 24.8153 -1.82335 -204.726 GPRESSURE: 2560000 -156.18 108.759 46.0309 134.376 -171.698 -29.2002 -3.6734 49.4394 -172.278 PRESSAVG: 2560000 -1.01934 -19.8482 15.8136 -19.8482 -24.4756 6.1647 15.8136 6.16468 19.8411 GPRESSAVG: 2560000 -1.40918 -20.3989 16.0638 -19.5392 -24.4454 6.40074 15.5369 6.28362 19.8363 TIMING: 2560000 CPU: 6683.63, 0.0026701/step Wall: 6683.63, 0.0026701/step, 5.5182 hours remaining, 207.007812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2560000 595.9811 1789.3097 1711.9914 98.7846 -212022.6570 17948.7886 0.0000 0.0000 34231.4062 -155646.3954 296.8725 -189877.8017 -155557.2417 298.5944 -197.8470 -166.7185 562426.1309 -1.8846 -2.0061 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2560000 WRITING VELOCITIES TO RESTART FILE AT STEP 2560000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 6687.57 LDB: ============== END OF LOAD BALANCING =============== 6687.57 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6687.57 LDB: ============= START OF LOAD BALANCING ============== 6687.83 LDB: Largest compute 5839 load 0.024436 is 20.4% of average load 0.119557 LDB: Average compute 0.001343 is 1.1% of average load 0.119557 LDB: TIME 6687.83 LOAD: AVG 0.119557 MAX 0.161602 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.059 MB LDB: TIME 6687.83 LOAD: AVG 0.119557 MAX 0.161602 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.297 MB LDB: TIME 6687.84 LOAD: AVG 0.119557 MAX 0.161602 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.297 MB LDB: ============== END OF LOAD BALANCING =============== 6687.84 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6687.84 PRESSURE: 2561000 -9.28296 -110.893 -24.6383 -110.893 -86.5161 28.5668 -24.6364 28.5679 -22.3514 GPRESSURE: 2561000 15.1202 -53.0851 -59.0381 -50.9639 -7.77768 -20.3543 38.2024 55.6049 -17.7305 PRESSAVG: 2561000 22.7372 0.901202 -9.81782 0.901235 -10.0772 20.9595 -9.81786 20.9595 9.31176 GPRESSAVG: 2561000 22.9077 1.40096 -10.0701 0.819223 -10.352 20.8864 -9.87403 20.3226 9.17741 TIMING: 2561000 CPU: 6686.24, 0.00260843/step Wall: 6686.24, 0.00260843/step, 5.39003 hours remaining, 207.183594 MB of memory in use. ENERGY: 2561000 626.5163 1791.3435 1710.4513 96.1062 -212840.0643 18419.9827 0.0000 0.0000 34543.2270 -155652.4372 299.5768 -190195.6642 -155556.1051 298.9560 -39.3835 -3.4626 561067.6328 7.3239 7.2444 PRESSURE: 2562000 65.3391 85.4728 32.1975 85.4722 34.232 44.0509 32.198 44.0519 180.312 GPRESSURE: 2562000 136.99 103.883 51.1363 122.834 24.0946 0.938309 -24.6619 6.6923 217.915 PRESSAVG: 2562000 3.37363 -17.5405 -16.6789 -17.5405 -5.71475 -21.7565 -16.6789 -21.7565 -4.24732 GPRESSAVG: 2562000 3.64204 -17.905 -16.1543 -17.6947 -5.81641 -21.869 -16.6404 -20.9947 -4.38198 TIMING: 2562000 CPU: 6688.82, 0.00257974/step Wall: 6688.82, 0.00257974/step, 5.33002 hours remaining, 207.386719 MB of memory in use. ENERGY: 2562000 587.2407 1773.9357 1707.4997 105.7460 -212609.9864 18345.6067 0.0000 0.0000 34182.3433 -155907.6143 296.4470 -190089.9576 -155823.5986 297.8039 93.2944 126.3334 560037.0878 -2.1961 -2.1854 PRESSURE: 2563000 -172.323 -25.7531 60.0521 -25.7533 179.792 -45.5281 60.0523 -45.5261 -408.153 GPRESSURE: 2563000 -148.471 -51.7403 31.0932 11.6158 201.4 -49.9655 16.5375 -105.411 -346.605 PRESSAVG: 2563000 -16.5114 -10.9085 4.5389 -10.9085 6.26627 -1.94059 4.53893 -1.94053 18.9023 GPRESSAVG: 2563000 -16.2733 -10.7275 4.36802 -10.7241 6.01933 -2.13697 4.66616 -2.46326 18.7778 TIMING: 2563000 CPU: 6691.39, 0.00256753/step Wall: 6691.39, 0.00256753/step, 5.3041 hours remaining, 207.792969 MB of memory in use. ENERGY: 2563000 561.6222 1772.3122 1704.7531 100.2172 -212726.1722 18274.7875 0.0000 0.0000 34572.4959 -155739.9841 299.8306 -190312.4800 -155649.3385 298.0495 -133.5613 -97.8920 563096.9876 2.8857 2.8413 PRESSURE: 2564000 40.2629 180.958 -18.4597 180.956 -175.368 -102.85 -18.4598 -102.848 -59.7692 GPRESSURE: 2564000 109.72 67.5157 18.1493 170.726 -147.537 -74.2344 20.4022 -98.3509 -60.5422 PRESSAVG: 2564000 -12.3634 6.57856 11.0781 6.57855 56.5679 -4.67659 11.0781 -4.67665 -21.0931 GPRESSAVG: 2564000 -12.6779 6.86122 10.7915 5.8997 56.7667 -4.13122 11.2457 -4.5102 -21.087 TIMING: 2564000 CPU: 6693.96, 0.00257209/step Wall: 6693.96, 0.00257209/step, 5.31279 hours remaining, 207.792969 MB of memory in use. ENERGY: 2564000 582.1359 1776.8129 1713.0341 100.9942 -212660.9117 18209.0551 0.0000 0.0000 34254.1317 -156024.7478 297.0696 -190278.8795 -155928.9705 297.1423 -64.9582 -32.7865 561505.8064 7.7038 7.6673 LDB: ============= START OF LOAD BALANCING ============== 6697.89 LDB: ============== END OF LOAD BALANCING =============== 6697.89 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6697.89 LDB: ============= START OF LOAD BALANCING ============== 6698.15 LDB: Largest compute 5839 load 0.025843 is 21.6% of average load 0.119626 LDB: Average compute 0.001339 is 1.1% of average load 0.119626 LDB: TIME 6698.16 LOAD: AVG 0.119626 MAX 0.162416 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.699 MB LDB: TIME 6698.16 LOAD: AVG 0.119626 MAX 0.162416 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.941 MB LDB: TIME 6698.16 LOAD: AVG 0.119626 MAX 0.162416 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.941 MB LDB: ============== END OF LOAD BALANCING =============== 6698.16 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6698.16 PRESSURE: 2565000 69.0738 138.411 131.99 138.412 -113.483 20.1086 131.991 20.1099 -389.791 GPRESSURE: 2565000 113.76 210.808 96.4568 104.733 -76.3907 -58.2753 172.287 110.19 -377.073 PRESSAVG: 2565000 -4.91895 27.574 -11.9732 27.574 13.3164 34.8842 -11.9732 34.8842 -20.2252 GPRESSAVG: 2565000 -4.96898 27.447 -11.5563 28.2138 13.4208 34.4482 -12.4166 35.1109 -20.2656 TIMING: 2565000 CPU: 6696.56, 0.00260095/step Wall: 6696.56, 0.00260095/step, 5.37168 hours remaining, 206.820312 MB of memory in use. ENERGY: 2565000 597.4721 1810.3196 1741.3261 103.7716 -212719.0602 18357.6991 0.0000 0.0000 34312.9988 -155795.4727 297.5801 -190108.4716 -155704.0648 297.4955 -144.7336 -113.2347 563959.8097 -3.9426 -3.9379 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2565000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2565000 WRITING COORDINATES TO RESTART FILE AT STEP 2565000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2565000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2566000 -137.042 -59.836 -116.37 -59.8351 -268.683 50.5533 -116.37 50.5545 141.035 GPRESSURE: 2566000 -92.8984 -81.8285 -185.66 -94.4394 -204.572 62.3019 -72.272 12.8891 122.508 PRESSAVG: 2566000 16.7763 8.63136 -23.7532 8.63139 -35.715 -3.73595 -23.7532 -3.73592 22.9168 GPRESSAVG: 2566000 16.5184 8.69633 -24.4483 8.41895 -35.7786 -3.64668 -23.5527 -3.61707 23.1249 TIMING: 2566000 CPU: 6701.98, 0.00541585/step Wall: 6701.98, 0.00541585/step, 11.1837 hours remaining, 206.945312 MB of memory in use. ENERGY: 2566000 619.1608 1811.1101 1714.5544 92.4892 -212204.1876 18117.4212 0.0000 0.0000 34440.5842 -155408.8677 298.6866 -189849.4518 -155318.2522 298.6103 -88.2300 -58.3207 563126.3634 1.3260 1.2882 PRESSURE: 2567000 -15.9048 114.748 -96.2714 114.747 447.266 43.6213 -96.2727 43.6209 -23.2481 GPRESSURE: 2567000 5.95507 132.232 -150.8 129.034 448.861 -12.3393 -130.867 22.0489 46.9911 PRESSAVG: 2567000 17.4739 -7.52546 1.25782 -7.52548 -1.38311 4.07207 1.25782 4.07205 -16.9578 GPRESSAVG: 2567000 17.552 -7.59889 1.59258 -7.25769 -1.58077 3.66344 1.24043 4.27917 -17.1879 TIMING: 2567000 CPU: 6704.56, 0.00258649/step Wall: 6704.56, 0.00258649/step, 5.34038 hours remaining, 206.945312 MB of memory in use. ENERGY: 2567000 615.5035 1785.6994 1730.6118 102.0579 -212581.9725 18549.3011 0.0000 0.0000 34462.7977 -155336.0012 298.8793 -189798.7989 -155250.4802 299.4431 136.0378 167.2690 561320.2638 -0.2890 -0.4056 PRESSURE: 2568000 -137.769 43.9629 -151.539 43.9636 112.659 69.8713 -151.54 69.8716 7.0292 GPRESSURE: 2568000 -116.592 88.1464 -64.1659 37.4543 178.566 19.5078 -234.481 58.4416 28.2749 PRESSAVG: 2568000 9.57189 -4.74027 -3.40217 -4.74029 -27.4305 28.8507 -3.40218 28.8507 12.702 GPRESSAVG: 2568000 9.40204 -5.03808 -3.75848 -4.78663 -27.4357 29.3836 -3.56453 28.7687 12.8042 TIMING: 2568000 CPU: 6707.14, 0.00257787/step Wall: 6707.14, 0.00257787/step, 5.32187 hours remaining, 206.945312 MB of memory in use. ENERGY: 2568000 616.4145 1786.9150 1710.5395 109.3667 -212517.7052 18461.1594 0.0000 0.0000 34385.8852 -155447.4249 298.2122 -189833.3101 -155346.7293 299.3211 -6.0270 30.0828 563878.6487 -1.7189 -1.7432 LDB: ============= START OF LOAD BALANCING ============== 6711.07 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 6711.07 LDB: =============== DONE WITH MIGRATION ================ 6711.07 LDB: ============= START OF LOAD BALANCING ============== 6711.33 LDB: Largest compute 5839 load 0.025277 is 21.1% of average load 0.119652 LDB: Average compute 0.001343 is 1.1% of average load 0.119652 LDB: TIME 6711.33 LOAD: AVG 0.119652 MAX 0.164555 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.414 MB LDB: TIME 6711.33 LOAD: AVG 0.119652 MAX 0.164555 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.473 MB LDB: TIME 6711.33 LOAD: AVG 0.119652 MAX 0.164555 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.473 MB LDB: ============== END OF LOAD BALANCING =============== 6711.33 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6711.34 PRESSURE: 2569000 -241.917 59.3497 254.766 59.3488 -105.932 206.821 254.766 206.82 -4.91281 GPRESSURE: 2569000 -186.166 61.8647 242.322 -32.4467 -91.8499 93.307 292.417 218.656 37.4915 PRESSAVG: 2569000 -8.09854 -14.66 -27.4866 -14.66 -12.9827 23.7499 -27.4866 23.7499 23.3413 GPRESSAVG: 2569000 -8.17933 -14.3887 -27.2577 -14.7389 -13.0302 23.5316 -27.0443 23.7135 23.2683 TIMING: 2569000 CPU: 6709.73, 0.00258675/step Wall: 6709.73, 0.00258675/step, 5.33949 hours remaining, 207.167969 MB of memory in use. ENERGY: 2569000 635.4584 1812.4469 1707.9619 91.3486 -212175.3101 18099.3300 0.0000 0.0000 34562.8069 -155265.9574 299.7466 -189828.7643 -155170.2629 299.8077 -117.5870 -80.1750 561356.3943 0.7534 0.6862 PRESSURE: 2570000 -96.6781 -104.141 114.425 -104.14 84.0182 163.193 114.424 163.192 2.54569 GPRESSURE: 2570000 -78.3452 -27.8361 151.314 -133.401 141.335 105.967 77.0686 159.589 22.7276 PRESSAVG: 2570000 -12.9737 42.3963 9.4102 42.3962 11.0386 26.9653 9.41017 26.9653 2.38541 GPRESSAVG: 2570000 -13.0549 42.6613 9.5672 42.4905 11.0498 27.2445 9.15276 26.7696 2.15468 TIMING: 2570000 CPU: 6712.3, 0.00257416/step Wall: 6712.3, 0.00257416/step, 5.31278 hours remaining, 207.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2570000 577.5317 1798.6298 1726.5958 95.1145 -212082.6695 18202.2271 0.0000 0.0000 34352.3371 -155330.2335 297.9213 -189682.5707 -155237.5976 298.8331 -3.3714 28.5725 562604.3367 0.1501 0.0498 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2570000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2570000 WRITING COORDINATES TO RESTART FILE AT STEP 2570000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2570000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2571000 -24.3827 -82.9139 44.0803 -82.9139 -63.5646 -84.7288 44.0805 -84.7288 -179.319 GPRESSURE: 2571000 -24.8723 -117.137 31.1745 -81.4604 1.41403 -105.763 67.5158 -61.0387 -146.47 PRESSAVG: 2571000 -5.98408 2.03092 -9.47338 2.03088 -5.63523 6.25497 -9.4734 6.25496 -5.17186 GPRESSAVG: 2571000 -6.01083 1.91145 -9.62924 1.89576 -5.87603 6.36438 -9.46009 5.98949 -4.85276 TIMING: 2571000 CPU: 6714.89, 0.00259285/step Wall: 6714.89, 0.00259285/step, 5.35064 hours remaining, 207.839844 MB of memory in use. ENERGY: 2571000 615.7433 1769.2788 1720.0380 90.9013 -212406.0360 18236.3799 0.0000 0.0000 34635.6881 -155338.0064 300.3786 -189973.6945 -155237.5573 298.5961 -89.0888 -56.6428 562139.7397 -5.5971 -5.5799 PRESSURE: 2572000 213.865 -72.833 64.7925 -72.8333 -44.7079 36.024 64.7936 36.0254 56.2739 GPRESSURE: 2572000 209.887 -66.3887 21.0465 -118.514 -7.80098 0.913758 62.384 64.7848 118.758 PRESSAVG: 2572000 -8.31789 10.0475 8.30394 10.0475 19.0321 20.838 8.30394 20.838 -10.6846 GPRESSAVG: 2572000 -8.5392 10.1285 8.87385 10.1751 19.333 20.8388 8.64822 21.1868 -10.7525 TIMING: 2572000 CPU: 6717.46, 0.00256947/step Wall: 6717.46, 0.00256947/step, 5.30166 hours remaining, 207.839844 MB of memory in use. ENERGY: 2572000 608.5883 1800.4227 1704.6239 110.7090 -212831.4601 18467.0106 0.0000 0.0000 34469.6425 -155670.4631 298.9386 -190140.1056 -155570.6235 298.7434 75.1438 106.9482 561099.5342 0.0099 0.0138 LDB: ============= START OF LOAD BALANCING ============== 6721.39 LDB: ============== END OF LOAD BALANCING =============== 6721.39 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6721.39 LDB: ============= START OF LOAD BALANCING ============== 6721.65 LDB: Largest compute 5840 load 0.023417 is 19.6% of average load 0.119625 LDB: Average compute 0.001337 is 1.1% of average load 0.119625 LDB: TIME 6721.65 LOAD: AVG 0.119625 MAX 0.163289 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.496 MB LDB: TIME 6721.65 LOAD: AVG 0.119625 MAX 0.163289 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.699 MB LDB: TIME 6721.65 LOAD: AVG 0.119625 MAX 0.163289 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.699 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6721.65 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6721.66 PRESSURE: 2573000 6.26447 64.0902 60.7844 64.09 -217.503 136.107 60.7848 136.107 -239.506 GPRESSURE: 2573000 -8.5364 49.2325 -21.3861 80.5042 -116.835 121.504 77.5973 181.442 -228.906 PRESSAVG: 2573000 -4.94503 15.3975 10.5768 15.3975 -38.7496 3.0206 10.5768 3.02065 30.893 GPRESSAVG: 2573000 -4.57975 15.6055 10.2726 15.3793 -39.0666 3.07179 10.4114 3.28352 30.8793 TIMING: 2573000 CPU: 6720.05, 0.00258774/step Wall: 6720.05, 0.00258774/step, 5.33865 hours remaining, 207.750000 MB of memory in use. ENERGY: 2573000 595.2728 1790.6373 1731.7690 106.8783 -211765.5603 17977.0183 0.0000 0.0000 34393.4501 -155170.5345 298.2778 -189563.9846 -155079.2767 298.3862 -150.2482 -118.0923 562375.9207 -4.2672 -4.2557 PRESSURE: 2574000 -164.011 79.9516 -154.828 79.9499 -288.178 19.4277 -154.827 19.4277 -262.02 GPRESSURE: 2574000 -134.731 42.7736 -139.456 31.0329 -168.679 -2.81968 -155.298 -45.7837 -302.657 PRESSAVG: 2574000 -7.22589 32.2676 -9.02614 32.2676 31.0961 25.9216 -9.02616 25.9217 -16.1056 GPRESSAVG: 2574000 -7.09049 32.1689 -8.87968 32.0211 31.2923 25.7148 -9.36012 25.9705 -16.3801 TIMING: 2574000 CPU: 6722.63, 0.00258055/step Wall: 6722.63, 0.00258055/step, 5.32309 hours remaining, 208.398438 MB of memory in use. ENERGY: 2574000 599.6114 1698.0183 1730.5355 103.0075 -212096.4523 17882.5854 0.0000 0.0000 34654.5103 -155428.1839 300.5419 -190082.6942 -155338.4812 299.5904 -238.0694 -202.0221 561437.1813 2.5882 2.6072 PRESSURE: 2575000 -16.0972 -32.2524 16.0743 -32.253 -154.257 14.2756 16.0733 14.2748 -268.182 GPRESSURE: 2575000 -39.8208 -87.7826 32.0904 -20.6359 -67.3198 -23.4644 48.7332 85.1323 -241.352 PRESSAVG: 2575000 -26.9655 -15.7063 2.82416 -15.7063 -4.37451 -7.26133 2.82419 -7.26134 22.7962 GPRESSAVG: 2575000 -27.313 -15.5162 2.53055 -15.8929 -4.22033 -7.01086 2.76761 -7.61848 23.1843 TIMING: 2575000 CPU: 6725.2, 0.00256754/step Wall: 6725.2, 0.00256754/step, 5.29555 hours remaining, 208.398438 MB of memory in use. ENERGY: 2575000 585.6113 1782.6462 1731.4861 105.8857 -212022.1311 18114.8680 0.0000 0.0000 34710.0509 -154991.5830 301.0236 -189701.6339 -154893.0344 299.2594 -146.1786 -116.1643 563398.2328 -2.8479 -2.7830 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2575000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2575000 WRITING COORDINATES TO RESTART FILE AT STEP 2575000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2575000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2576000 -203.953 4.08529 3.52035 4.08532 -111.413 6.69017 3.52158 6.69184 -197.263 GPRESSURE: 2576000 -196.997 -34.122 18.4839 45.9551 -35.1743 -47.1033 53.0436 -54.103 -178.617 PRESSAVG: 2576000 -56.6517 2.67185 -7.13639 2.67185 47.795 -5.26532 -7.13634 -5.2653 -6.719 GPRESSAVG: 2576000 -56.41 2.39058 -6.66983 3.22662 47.6831 -5.58559 -7.3773 -4.92432 -6.96541 TIMING: 2576000 CPU: 6727.84, 0.00264027/step Wall: 6727.84, 0.00264027/step, 5.44482 hours remaining, 208.523438 MB of memory in use. ENERGY: 2576000 603.5543 1795.1876 1687.0502 101.2956 -212054.2586 18102.0527 0.0000 0.0000 34496.6080 -155268.5102 299.1725 -189765.1182 -155174.4876 299.3247 -170.8761 -136.9294 562604.9195 -5.1919 -5.2308 LDB: ============= START OF LOAD BALANCING ============== 6731.76 LDB: ============== END OF LOAD BALANCING =============== 6731.76 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6731.76 LDB: ============= START OF LOAD BALANCING ============== 6732.02 LDB: Largest compute 5840 load 0.021535 is 18.0% of average load 0.119650 LDB: Average compute 0.001330 is 1.1% of average load 0.119650 LDB: TIME 6732.03 LOAD: AVG 0.11965 MAX 0.166566 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.637 MB LDB: TIME 6732.03 LOAD: AVG 0.11965 MAX 0.166566 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.711 MB LDB: TIME 6732.03 LOAD: AVG 0.11965 MAX 0.166566 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.711 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6732.03 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6732.03 PRESSURE: 2577000 142.889 136.663 -134.772 136.663 248.021 114.319 -134.772 114.319 279.685 GPRESSURE: 2577000 223.178 138.256 -36.5897 139.689 268.055 144.306 -185.958 15.6016 273.305 PRESSAVG: 2577000 -27.3543 3.81681 15.2435 3.81685 22.1167 -3.52638 15.2435 -3.52638 3.43517 GPRESSAVG: 2577000 -27.2193 3.88458 15.2025 3.68394 22.2545 -3.45929 15.0135 -3.58946 3.21212 TIMING: 2577000 CPU: 6730.41, 0.00257497/step Wall: 6730.41, 0.00257497/step, 5.30944 hours remaining, 206.925781 MB of memory in use. ENERGY: 2577000 563.2504 1837.8842 1740.3761 116.4452 -212481.1562 18609.0574 0.0000 0.0000 34467.0532 -155147.0897 298.9162 -189614.1429 -155054.3518 299.7397 223.5319 254.8460 560685.0252 -0.6008 -0.5842 PRESSURE: 2578000 -91.7766 29.2603 -78.9798 29.2601 -67.8801 64.1483 -78.9796 64.1477 69.7858 GPRESSURE: 2578000 3.95489 64.1545 -62.1481 -71.0158 -50.215 79.7463 -96.7597 -54.3412 67.5902 PRESSAVG: 2578000 -38.0197 -20.998 -0.972604 -20.998 23.2715 14.5609 -0.972623 14.5609 9.184 GPRESSAVG: 2578000 -37.9928 -20.8092 -1.10264 -21.4541 23.3687 14.315 -0.788352 14.4259 9.09369 TIMING: 2578000 CPU: 6732.98, 0.00256749/step Wall: 6732.98, 0.00256749/step, 5.29331 hours remaining, 206.925781 MB of memory in use. ENERGY: 2578000 615.5838 1836.9318 1725.3203 97.6934 -212512.0153 18264.1577 0.0000 0.0000 34560.8910 -155411.4374 299.7300 -189972.3284 -155315.4405 299.6015 -29.9570 7.1100 562352.0320 -1.8547 -1.8435 PRESSURE: 2579000 -91.8128 -55.85 63.1843 -55.8495 -152.541 -29.4838 63.1844 -29.4836 227.129 GPRESSURE: 2579000 1.59037 -71.4891 68.2945 -113.278 -142.612 63.857 96.9375 -52.6769 234.951 PRESSAVG: 2579000 -3.5536 -4.48519 16.943 -4.48518 -0.217979 35.9695 16.943 35.9695 10.375 GPRESSAVG: 2579000 -3.6916 -4.65908 17.2129 -4.06623 -0.456274 36.4552 16.4215 35.9824 10.8048 TIMING: 2579000 CPU: 6735.55, 0.00257188/step Wall: 6735.55, 0.00257188/step, 5.30165 hours remaining, 206.925781 MB of memory in use. ENERGY: 2579000 618.0098 1792.5321 1706.8328 89.5730 -212436.2983 18359.0804 0.0000 0.0000 34743.2799 -155126.9903 301.3117 -189870.2702 -155034.7146 299.6260 -5.7418 31.3100 560884.2611 2.2012 2.2190 PRESSURE: 2580000 256.523 60.672 2.57427 60.6711 123.778 45.7943 2.57396 45.7943 -155.756 GPRESSURE: 2580000 286.573 3.50702 3.56595 27.374 155.249 67.3504 -49.6515 67.6932 -134.506 PRESSAVG: 2580000 -27.9228 15.1026 -8.38915 15.1026 31.6128 4.23269 -8.38916 4.2326 -18.0524 GPRESSAVG: 2580000 -28.3134 14.949 -8.67744 14.853 31.7228 4.19649 -8.22377 4.10494 -17.9638 TIMING: 2580000 CPU: 6738.13, 0.0025749/step Wall: 6738.13, 0.0025749/step, 5.30716 hours remaining, 206.925781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2580000 613.8843 1768.9620 1717.3130 91.9485 -212067.4813 18339.4854 0.0000 0.0000 34515.7471 -155020.1411 299.3385 -189535.8882 -154928.5648 299.8112 74.8482 102.4385 562211.8077 -4.7875 -4.8515 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2580000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2580000 WRITING COORDINATES TO RESTART FILE AT STEP 2580000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2580000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 6742.07 LDB: ============== END OF LOAD BALANCING =============== 6742.07 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6742.07 LDB: ============= START OF LOAD BALANCING ============== 6742.33 LDB: Largest compute 5840 load 0.023799 is 19.9% of average load 0.119656 LDB: Average compute 0.001342 is 1.1% of average load 0.119656 LDB: TIME 6742.33 LOAD: AVG 0.119656 MAX 0.163412 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.754 MB LDB: TIME 6742.33 LOAD: AVG 0.119656 MAX 0.163412 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.867 MB LDB: TIME 6742.33 LOAD: AVG 0.119656 MAX 0.163412 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.867 MB LDB: ============== END OF LOAD BALANCING =============== 6742.33 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6742.34 PRESSURE: 2581000 156.206 32.1588 89.2306 32.158 94.0568 -134.004 89.231 -134.003 59.1369 GPRESSURE: 2581000 201.975 1.81012 100.366 74.7585 119.121 -111.803 42.3272 -135.805 91.2384 PRESSAVG: 2581000 -57.8764 27.6615 -17.0336 27.6615 41.6954 -2.23508 -17.0336 -2.23502 6.4785 GPRESSAVG: 2581000 -57.5634 27.8028 -17.5085 27.7567 41.7916 -2.45568 -16.2351 -2.13244 6.01992 TIMING: 2581000 CPU: 6740.72, 0.00259347/step Wall: 6740.72, 0.00259347/step, 5.34472 hours remaining, 207.441406 MB of memory in use. ENERGY: 2581000 605.0084 1764.4550 1708.2788 104.2497 -212975.5919 18467.5016 0.0000 0.0000 34732.0887 -155594.0097 301.2147 -190326.0984 -155500.6530 299.4318 103.1331 137.4448 561148.0313 -3.2341 -3.2506 PRESSURE: 2582000 -31.1462 12.1864 139.543 12.1869 -228.693 123.415 139.544 123.415 -4.64406 GPRESSURE: 2582000 -28.8688 18.4711 147.841 -47.7395 -169.77 86.0326 79.3256 48.0467 30.8491 PRESSAVG: 2582000 -5.33741 7.39983 14.1277 7.3998 21.9766 15.2117 14.1277 15.2117 -9.23352 GPRESSAVG: 2582000 -5.6334 7.6328 14.6497 7.42099 22.0913 15.0348 13.5996 15.2364 -8.92493 TIMING: 2582000 CPU: 6743.29, 0.00256584/step Wall: 6743.29, 0.00256584/step, 5.28705 hours remaining, 207.441406 MB of memory in use. ENERGY: 2582000 587.4173 1780.3096 1711.8825 107.7864 -212425.6118 18288.5052 0.0000 0.0000 34409.1955 -155540.5153 298.4144 -189949.7108 -155444.7072 298.8691 -88.1610 -55.9299 562743.7966 2.4686 2.5110 PRESSURE: 2583000 -83.578 30.1727 163.998 30.1724 377.437 -140.982 163.998 -140.98 113.607 GPRESSURE: 2583000 -88.363 71.5624 146.028 -2.31411 396.73 -114.85 153.916 -105.584 187.746 PRESSAVG: 2583000 19.1394 14.0103 11.8019 14.0103 -16.8629 12.7912 11.8018 12.7912 -9.07144 GPRESSAVG: 2583000 19.3399 13.7027 11.992 14.3736 -16.9223 13.0115 11.7484 12.1377 -9.07188 TIMING: 2583000 CPU: 6745.86, 0.00257467/step Wall: 6745.86, 0.00257467/step, 5.30453 hours remaining, 207.441406 MB of memory in use. ENERGY: 2583000 599.4680 1773.3718 1697.7436 95.9339 -212453.9529 18408.7255 0.0000 0.0000 34405.8954 -155472.8146 298.3858 -189878.7100 -155383.3320 298.7679 135.8217 165.3709 560806.1427 -2.2650 -2.2181 PRESSURE: 2584000 153.586 -28.0435 -47.0887 -28.0433 145.736 265.01 -47.0898 265.009 101.532 GPRESSURE: 2584000 160.658 -124.503 -95.3047 19.2863 148.312 274.298 -83.3299 205.444 188.388 PRESSAVG: 2584000 -36.0908 20.3484 -11.7211 20.3484 24.8561 21.8731 -11.7211 21.873 26.2588 GPRESSAVG: 2584000 -35.667 20.8984 -11.6754 19.7334 24.6851 21.8216 -11.9607 21.8484 26.0916 TIMING: 2584000 CPU: 6748.43, 0.00256818/step Wall: 6748.43, 0.00256818/step, 5.29045 hours remaining, 207.441406 MB of memory in use. ENERGY: 2584000 626.6466 1777.7119 1700.7357 104.9885 -212873.2887 18509.1638 0.0000 0.0000 34270.4690 -155883.5732 297.2113 -190154.0422 -155789.5752 298.4241 133.6181 165.7859 561167.8039 5.0080 5.0366 LDB: ============= START OF LOAD BALANCING ============== 6752.35 LDB: ============== END OF LOAD BALANCING =============== 6752.35 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6752.36 LDB: ============= START OF LOAD BALANCING ============== 6752.61 LDB: Largest compute 5840 load 0.022129 is 18.5% of average load 0.119563 LDB: Average compute 0.001337 is 1.1% of average load 0.119563 LDB: TIME 6752.62 LOAD: AVG 0.119563 MAX 0.163217 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.188 MB LDB: TIME 6752.62 LOAD: AVG 0.119563 MAX 0.163217 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.246 MB LDB: TIME 6752.62 LOAD: AVG 0.119563 MAX 0.163217 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.246 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6752.62 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6752.62 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2585000 WRITING COORDINATES TO RESTART FILE AT STEP 2585000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2585000 -137.278 76.7209 -84.4744 76.722 -390.562 -82.3623 -84.474 -82.3609 -135.331 GPRESSURE: 2585000 -134.656 17.4914 -178.637 148.042 -294.731 25.8583 -22.8339 -137.598 -123.47 PRESSAVG: 2585000 -16.6956 -4.52245 -15.2987 -4.52251 -21.3244 -1.75737 -15.2987 -1.7574 38.3715 GPRESSAVG: 2585000 -16.8382 -4.96243 -15.3837 -3.91184 -21.2373 -1.76603 -14.7532 -1.56655 38.3761 TIMING: 2585000 CPU: 6751.02, 0.00258861/step Wall: 6751.02, 0.00258861/step, 5.33183 hours remaining, 207.960938 MB of memory in use. ENERGY: 2585000 614.7828 1804.7379 1702.8644 102.6384 -212200.7150 17967.4520 0.0000 0.0000 34361.3861 -155646.8534 297.9998 -190008.2395 -155556.3626 298.0342 -221.0573 -184.2855 561607.2833 0.1171 0.1002 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2585000 WRITING VELOCITIES TO RESTART FILE AT STEP 2585000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2586000 67.7246 -159.092 -158.576 -159.091 -52.3303 157.683 -158.576 157.683 127.342 GPRESSURE: 2586000 93.0891 -8.50737 -59.219 -167.579 -58.3696 248.85 -184.649 99.2128 196.77 PRESSAVG: 2586000 21.3087 12.372 -1.21906 12.372 -26.105 -34.2435 -1.21908 -34.2436 -3.78955 GPRESSAVG: 2586000 21.8555 12.7841 -0.835958 11.7362 -26.1725 -34.28 -1.4605 -34.6823 -3.83744 TIMING: 2586000 CPU: 6753.59, 0.00257237/step Wall: 6753.59, 0.00257237/step, 5.29765 hours remaining, 207.960938 MB of memory in use. ENERGY: 2586000 592.9457 1859.6973 1728.1094 118.9245 -212615.0717 18336.8888 0.0000 0.0000 34460.4738 -155518.0321 298.8591 -189978.5059 -155431.2360 298.6964 47.5788 77.1633 562197.3690 -2.8619 -2.7182 PRESSURE: 2587000 -269.314 112.812 124.015 112.814 61.7196 158.311 124.015 158.312 -144.334 GPRESSURE: 2587000 -213.502 183.697 73.3265 108.773 58.6242 174.107 106.947 168.148 -99.6117 PRESSAVG: 2587000 -21.1519 14.6551 -5.85478 14.6551 -15.7341 10.4752 -5.85481 10.4752 22.4011 GPRESSAVG: 2587000 -21.4579 14.4115 -6.32099 14.8522 -15.3917 10.4346 -5.45647 10.5398 22.3772 TIMING: 2587000 CPU: 6756.16, 0.00256701/step Wall: 6756.16, 0.00256701/step, 5.28589 hours remaining, 207.960938 MB of memory in use. ENERGY: 2587000 566.5214 1816.0722 1710.7078 122.2332 -212094.4722 17970.9907 0.0000 0.0000 34663.2663 -155244.6806 300.6178 -189907.9469 -155143.4714 299.4620 -117.3095 -84.8298 561882.2494 -4.8283 -4.8242 PRESSURE: 2588000 2.88293 -162.804 -37.9617 -162.805 -181.089 90.0235 -37.9623 90.0247 -148.904 GPRESSURE: 2588000 45.2019 -180.748 -76.5096 -225.237 -119.78 139.353 -13.6114 31.9481 -155.906 PRESSAVG: 2588000 -8.26804 49.0447 21.4664 49.0448 53.6487 11.0138 21.4664 11.0138 -26.382 GPRESSAVG: 2588000 -8.05149 49.4051 21.7129 48.758 53.4479 11.1637 21.147 11.212 -26.4607 TIMING: 2588000 CPU: 6758.73, 0.0025697/step Wall: 6758.73, 0.0025697/step, 5.29073 hours remaining, 207.960938 MB of memory in use. ENERGY: 2588000 613.0676 1732.8318 1714.5181 102.3290 -212218.7840 18078.6530 0.0000 0.0000 34383.6401 -155593.7444 298.1928 -189977.3845 -155501.5619 298.9073 -109.0366 -76.8282 561610.8424 6.3329 6.3119 LDB: ============= START OF LOAD BALANCING ============== 6762.65 LDB: ============== END OF LOAD BALANCING =============== 6762.65 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6762.66 LDB: ============= START OF LOAD BALANCING ============== 6762.92 LDB: Largest compute 5839 load 0.022237 is 18.6% of average load 0.119652 LDB: Average compute 0.001339 is 1.1% of average load 0.119652 LDB: TIME 6762.92 LOAD: AVG 0.119652 MAX 0.164215 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.98 MB LDB: TIME 6762.92 LOAD: AVG 0.119652 MAX 0.164215 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209 MB LDB: TIME 6762.92 LOAD: AVG 0.119652 MAX 0.164215 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6762.92 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6762.93 PRESSURE: 2589000 -170.61 -216.482 54.2304 -216.482 -207.366 -74.8058 54.2302 -74.8052 13.7006 GPRESSURE: 2589000 -99.7085 -161.109 68.8598 -151.233 -201.345 -36.7556 -26.6981 -91.5231 39.3344 PRESSAVG: 2589000 38.4448 5.97869 3.3565 5.9787 -45.4307 27.2517 3.35647 27.2518 15.5657 GPRESSAVG: 2589000 38.4024 5.55408 2.89819 5.808 -45.5861 27.2835 3.76249 27.3453 15.6446 TIMING: 2589000 CPU: 6761.32, 0.00259038/step Wall: 6761.32, 0.00259038/step, 5.33259 hours remaining, 208.617188 MB of memory in use. ENERGY: 2589000 611.9735 1800.3570 1730.4537 97.9513 -212402.5109 18217.0370 0.0000 0.0000 34565.4394 -155379.2990 299.7694 -189944.7384 -155284.8267 298.9858 -121.4250 -87.2398 561800.0978 2.8599 2.8203 PRESSURE: 2590000 205.684 -59.4011 91.1045 -59.401 -321.319 7.84538 91.1043 7.84536 -87.7452 GPRESSURE: 2590000 210.283 -68.2941 214.168 -24.6998 -244.749 -62.845 -17.4553 -73.6016 -78.3801 PRESSAVG: 2590000 4.19424 -5.06087 -32.7697 -5.06085 -7.98534 8.86823 -32.7697 8.86821 -11.3802 GPRESSAVG: 2590000 3.96184 -5.27342 -32.7118 -4.64101 -7.95654 8.8531 -33.0826 8.77332 -11.172 TIMING: 2590000 CPU: 6763.89, 0.00257349/step Wall: 6763.89, 0.00257349/step, 5.29711 hours remaining, 208.871094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2590000 606.8699 1825.9041 1717.2465 94.8511 -212187.8781 18236.6677 0.0000 0.0000 34460.8760 -155245.4628 298.8626 -189706.3388 -155154.1041 299.2682 -67.7932 -37.6155 562703.9448 -5.0571 -5.0556 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2590000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2590000 WRITING COORDINATES TO RESTART FILE AT STEP 2590000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2590000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2591000 20.5464 163.334 -17.1216 163.333 -191.441 -16.4691 -17.1228 -16.4691 -79.3745 GPRESSURE: 2591000 36.2758 151.567 29.0196 182.821 -147.163 8.66247 -48.3305 -36.8682 -25.7266 PRESSAVG: 2591000 15.851 22.5233 8.18392 22.5234 -8.20504 -18.2829 8.18388 -18.2829 5.05331 GPRESSAVG: 2591000 15.9751 22.7165 8.1707 22.3068 -8.47622 -18.2271 8.40614 -18.4533 5.24357 TIMING: 2591000 CPU: 6766.54, 0.00264227/step Wall: 6766.54, 0.00264227/step, 5.43793 hours remaining, 209.074219 MB of memory in use. ENERGY: 2591000 645.8109 1755.0549 1754.2521 96.1569 -211861.6622 18188.3339 0.0000 0.0000 34459.9998 -154962.0538 298.8550 -189422.0536 -154875.0707 300.1279 -83.4229 -45.5378 562019.1306 4.2331 4.2475 PRESSURE: 2592000 -74.0654 180.926 -80.009 180.926 -135.702 209.537 -80.0093 209.535 -195.186 GPRESSURE: 2592000 16.3477 150.791 -188.905 207.881 -133.094 248.08 -53.8357 66.2049 -175.302 PRESSAVG: 2592000 3.93688 -1.47516 7.47179 -1.47516 -11.4799 -17.1621 7.47181 -17.1621 7.57461 GPRESSAVG: 2592000 4.05716 -1.60814 7.44968 -1.29869 -11.7123 -17.5626 7.32389 -17.0866 7.3381 TIMING: 2592000 CPU: 6769.1, 0.002568/step Wall: 6769.1, 0.002568/step, 5.28436 hours remaining, 209.074219 MB of memory in use. ENERGY: 2592000 574.2537 1780.0290 1694.7357 98.7437 -211817.0438 17909.9374 0.0000 0.0000 34612.0185 -155147.3258 300.1734 -189759.3443 -155045.2872 300.2635 -134.9845 -97.3492 561095.9473 0.0105 -0.1057 LDB: ============= START OF LOAD BALANCING ============== 6773.03 LDB: ============== END OF LOAD BALANCING =============== 6773.03 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6773.03 LDB: ============= START OF LOAD BALANCING ============== 6773.29 LDB: Largest compute 5839 load 0.022052 is 18.4% of average load 0.119743 LDB: Average compute 0.001337 is 1.1% of average load 0.119743 LDB: TIME 6773.29 LOAD: AVG 0.119743 MAX 0.164602 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.488 MB LDB: TIME 6773.29 LOAD: AVG 0.119743 MAX 0.164602 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.488 MB LDB: TIME 6773.29 LOAD: AVG 0.119743 MAX 0.164602 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.488 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6773.29 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6773.3 PRESSURE: 2593000 -1.15114 143.417 263.404 143.416 224.638 99.6708 263.403 99.6697 -91.5545 GPRESSURE: 2593000 13.3094 67.0845 140.38 137.573 250.063 49.3199 285.645 143.58 -32.502 PRESSAVG: 2593000 13.7039 19.3719 43.746 19.3719 -15.9182 19.2035 43.7459 19.2034 3.46221 GPRESSAVG: 2593000 13.6524 19.5173 43.5314 19.5626 -16.029 19.5206 44.0222 19.6933 3.68205 TIMING: 2593000 CPU: 6771.69, 0.00258314/step Wall: 6771.69, 0.00258314/step, 5.3148 hours remaining, 208.820312 MB of memory in use. ENERGY: 2593000 586.8167 1794.6289 1724.3923 90.4433 -212150.9860 18289.9734 0.0000 0.0000 34505.3207 -155159.4107 299.2480 -189664.7314 -155062.4858 299.8007 43.9774 76.9569 561016.4531 0.4160 0.4351 PRESSURE: 2594000 101.213 -19.2181 40.9149 -19.2199 230.625 228.171 40.9164 228.173 66.819 GPRESSURE: 2594000 138.057 -44.0382 48.9542 68.3166 286.559 184.341 6.92186 231.42 51.1832 PRESSAVG: 2594000 18.6139 2.0262 12.6086 2.02619 -15.0823 11.2741 12.6086 11.2741 -18.1519 GPRESSAVG: 2594000 18.8664 1.72185 12.6154 1.48844 -14.8805 11.0606 12.5274 10.9273 -18.3398 TIMING: 2594000 CPU: 6774.26, 0.00257159/step Wall: 6774.26, 0.00257159/step, 5.29033 hours remaining, 208.890625 MB of memory in use. ENERGY: 2594000 577.8084 1799.7411 1721.6233 101.1488 -212431.3707 18459.3446 0.0000 0.0000 34556.0024 -155215.7022 299.6876 -189771.7046 -155124.3054 299.4900 132.8858 158.5997 561433.2206 -4.8734 -4.7846 PRESSURE: 2595000 48.9859 23.0375 53.7222 23.0373 90.6856 -19.5454 53.7214 -19.545 163.645 GPRESSURE: 2595000 123.477 -34.7792 86.1402 -23.8314 83.5022 111.325 19.0942 -45.7071 195.741 PRESSAVG: 2595000 5.37328 1.56646 -17.1242 1.56642 2.4079 -22.2762 -17.1242 -22.2762 -13.0337 GPRESSAVG: 2595000 5.67502 1.98021 -17.1783 1.1782 2.18907 -22.3806 -17.1433 -22.202 -13.0464 TIMING: 2595000 CPU: 6776.83, 0.00257083/step Wall: 6776.83, 0.00257083/step, 5.28804 hours remaining, 208.890625 MB of memory in use. ENERGY: 2595000 601.9622 1814.8153 1708.0458 102.9508 -212293.9855 18260.7226 0.0000 0.0000 34455.5374 -155349.9514 298.8163 -189805.4888 -155254.6147 299.3168 101.1055 134.2402 561371.9829 -1.7509 -1.7274 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2595000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2595000 WRITING COORDINATES TO RESTART FILE AT STEP 2595000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2595000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2596000 -120.008 113.214 67.0161 113.213 -122.748 -160.21 67.0162 -160.21 67.9376 GPRESSURE: 2596000 -100.479 18.2612 95.8403 128.303 -90.5548 -33.0245 76.9641 -206.254 115.546 PRESSAVG: 2596000 -16.3808 -17.0673 -15.0717 -17.0673 12.6412 11.8286 -15.0717 11.8286 7.09564 GPRESSAVG: 2596000 -16.294 -16.666 -15.3837 -16.7911 12.7459 11.9585 -15.198 12.2857 6.9919 TIMING: 2596000 CPU: 6779.42, 0.00258971/step Wall: 6779.42, 0.00258971/step, 5.32618 hours remaining, 208.890625 MB of memory in use. ENERGY: 2596000 602.5533 1794.9239 1733.3855 107.3854 -212165.7721 18025.2564 0.0000 0.0000 34461.4310 -155440.8367 298.8674 -189902.2677 -155353.5229 298.8725 -58.2727 -25.1626 561423.0334 1.1187 1.1479 LDB: ============= START OF LOAD BALANCING ============== 6783.34 LDB: ============== END OF LOAD BALANCING =============== 6783.34 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6783.35 LDB: ============= START OF LOAD BALANCING ============== 6783.6 LDB: Largest compute 5839 load 0.023162 is 19.4% of average load 0.119636 LDB: Average compute 0.001338 is 1.1% of average load 0.119636 LDB: TIME 6783.61 LOAD: AVG 0.119636 MAX 0.160865 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.742 MB LDB: TIME 6783.61 LOAD: AVG 0.119636 MAX 0.160865 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.762 MB LDB: TIME 6783.61 LOAD: AVG 0.119636 MAX 0.160865 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.762 MB LDB: ============== END OF LOAD BALANCING =============== 6783.61 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6783.61 PRESSURE: 2597000 5.02481 46.2654 -97.5613 46.264 -191.848 90.2859 -97.5612 90.2865 -80.5997 GPRESSURE: 2597000 44.647 24.9805 -18.1245 -32.0633 -169.251 99.6405 -179.928 98.6044 -58.3011 PRESSAVG: 2597000 -14.5853 -3.23499 -16.5947 -3.23499 2.23283 9.0399 -16.5947 9.03988 8.04729 GPRESSAVG: 2597000 -14.437 -4.03577 -16.5513 -2.49183 2.35902 9.14987 -16.7695 8.60678 7.94767 TIMING: 2597000 CPU: 6782.01, 0.00258721/step Wall: 6782.01, 0.00258721/step, 5.3203 hours remaining, 208.566406 MB of memory in use. ENERGY: 2597000 597.8038 1699.6362 1721.9029 99.6305 -212144.6532 18146.9746 0.0000 0.0000 34446.2013 -155432.5039 298.7353 -189878.7052 -155337.5241 299.5585 -89.1410 -60.9685 561268.1630 -1.4351 -1.3768 PRESSURE: 2598000 119.255 32.9412 -154.467 32.9409 -151.832 -6.4963 -154.468 -6.49711 -250.594 GPRESSURE: 2598000 164.175 67.71 -133.575 -42.4862 -142.38 26.413 -164.278 46.9554 -207.495 PRESSAVG: 2598000 24.0627 27.3557 15.5402 27.3557 -17.8965 -19.9303 15.5402 -19.9303 -14.8605 GPRESSAVG: 2598000 23.8907 27.5121 15.5887 26.8684 -17.7998 -19.973 15.5373 -20.0438 -14.739 TIMING: 2598000 CPU: 6784.58, 0.00257396/step Wall: 6784.58, 0.00257396/step, 5.29235 hours remaining, 208.820312 MB of memory in use. ENERGY: 2598000 579.4218 1780.0466 1709.4552 104.9222 -212254.3783 18190.8505 0.0000 0.0000 34544.8892 -155344.7929 299.5912 -189889.6820 -155252.6047 299.3499 -94.3907 -61.9001 563441.7173 -2.8981 -2.8827 PRESSURE: 2599000 -375.538 -10.8362 -5.5231 -10.8347 -207.25 -55.8592 -5.52275 -55.8597 -382.616 GPRESSURE: 2599000 -362.452 90.2128 11.3424 -140.523 -199.749 -99.9489 33.7188 9.61359 -321.363 PRESSAVG: 2599000 5.90944 2.36924 1.25048 2.36919 13.2713 3.17414 1.25044 3.17416 -19.1737 GPRESSAVG: 2599000 5.95641 2.42535 1.58358 2.31123 13.1613 3.36654 1.09498 3.17918 -18.9436 TIMING: 2599000 CPU: 6787.16, 0.00258086/step Wall: 6787.16, 0.00258086/step, 5.30582 hours remaining, 208.820312 MB of memory in use. ENERGY: 2599000 637.2972 1752.3772 1707.8615 95.3357 -211629.8263 17667.0167 0.0000 0.0000 34566.2824 -155203.6556 299.7767 -189769.9380 -155113.2338 299.1945 -321.8014 -294.5212 562945.6431 0.0023 0.0580 PRESSURE: 2600000 -40.6035 18.3477 55.8789 18.3476 253.209 28.029 55.8791 28.0297 135.257 GPRESSURE: 2600000 37.3076 -36.8008 56.2438 -3.44082 246.026 32.7445 5.25967 50.173 162.134 PRESSAVG: 2600000 -34.8943 -10.0802 4.75714 -10.0802 65.3677 -20.0679 4.75713 -20.0679 -10.9899 GPRESSAVG: 2600000 -34.7239 -10.2627 4.92012 -10.6441 65.2262 -20.3732 4.765 -19.9285 -10.8891 TIMING: 2600000 CPU: 6789.73, 0.00257345/step Wall: 6789.73, 0.00257345/step, 5.28987 hours remaining, 208.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2600000 611.8848 1760.2087 1704.9249 93.8634 -212539.3334 18612.6994 0.0000 0.0000 34518.9209 -155236.8313 299.3660 -189755.7522 -155144.0131 299.7005 115.9541 148.4895 563853.8720 6.4945 6.5377 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2600000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2600000 WRITING COORDINATES TO RESTART FILE AT STEP 2600000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2600000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 6793.68 LDB: ============== END OF LOAD BALANCING =============== 6793.68 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6793.68 LDB: ============= START OF LOAD BALANCING ============== 6793.94 LDB: Largest compute 5840 load 0.022815 is 19.0% of average load 0.119768 LDB: Average compute 0.001337 is 1.1% of average load 0.119768 LDB: TIME 6793.94 LOAD: AVG 0.119768 MAX 0.161875 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.93 MB LDB: TIME 6793.94 LOAD: AVG 0.119768 MAX 0.161875 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.93 MB LDB: TIME 6793.94 LOAD: AVG 0.119768 MAX 0.161875 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.93 MB LDB: ============== END OF LOAD BALANCING =============== 6793.94 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6793.95 PRESSURE: 2601000 -50.9971 3.71778 14.917 3.71809 -328.552 24.8145 14.9179 24.8136 82.3685 GPRESSURE: 2601000 -43.3951 -29.1943 -3.98065 -26.6664 -271.158 13.4838 104.615 58.6632 118.745 PRESSAVG: 2601000 -16.5352 6.55516 -2.71854 6.55516 11.2599 -14.9143 -2.71856 -14.9144 11.0642 GPRESSAVG: 2601000 -16.5852 6.82701 -2.81649 7.15252 11.3305 -14.6885 -2.6089 -14.8587 11.0221 TIMING: 2601000 CPU: 6792.34, 0.00260321/step Wall: 6792.34, 0.00260321/step, 5.35031 hours remaining, 207.097656 MB of memory in use. ENERGY: 2601000 604.7494 1782.1103 1714.0501 112.9227 -212014.1758 18189.3860 0.0000 0.0000 34425.4062 -155185.5511 298.5550 -189610.9574 -155092.8086 299.2978 -99.0601 -65.2693 563746.3690 1.9296 1.9225 PRESSURE: 2602000 41.6923 45.3529 -61.7955 45.3527 -37.4336 59.0153 -61.7955 59.0151 54.3827 GPRESSURE: 2602000 138.019 54.7044 -49.343 89.7158 -30.7148 32.1284 15.2905 93.541 61.2832 PRESSAVG: 2602000 14.1639 4.79446 -19.6822 4.79444 -0.375589 -5.29232 -19.6821 -5.29232 15.7497 GPRESSAVG: 2602000 14.2379 4.8308 -19.4015 4.71409 -0.24653 -5.22354 -19.7182 -5.2869 15.6977 TIMING: 2602000 CPU: 6794.9, 0.00256472/step Wall: 6794.9, 0.00256472/step, 5.2705 hours remaining, 207.097656 MB of memory in use. ENERGY: 2602000 609.3437 1805.0085 1727.4438 100.1020 -212445.1107 18281.4423 0.0000 0.0000 34508.1705 -155413.5998 299.2727 -189921.7703 -155324.4852 299.6629 19.5471 56.1957 561839.5530 9.8460 9.8963 PRESSURE: 2603000 -331.043 -166.397 75.0888 -166.397 -239.619 -103.543 75.09 -103.543 -26.081 GPRESSURE: 2603000 -274.053 -105.565 179.215 -200.935 -253.123 -174.419 -12.4856 -75.7501 30.594 PRESSAVG: 2603000 39.5315 -17.7128 0.214675 -17.7128 -47.1409 -1.57644 0.214696 -1.57644 11.8338 GPRESSAVG: 2603000 39.3103 -18.4452 0.108744 -17.3486 -47.1288 -1.62383 0.526856 -1.51314 12.017 TIMING: 2603000 CPU: 6797.47, 0.00256422/step Wall: 6797.47, 0.00256422/step, 5.26877 hours remaining, 207.167969 MB of memory in use. ENERGY: 2603000 590.3267 1788.4158 1724.5732 109.2690 -212055.1645 17980.5326 0.0000 0.0000 34427.5731 -155434.4740 298.5738 -189862.0471 -155334.8187 299.3863 -198.9143 -165.5274 560287.1587 1.4081 1.3995 PRESSURE: 2604000 -174.435 5.90925 97.0346 5.90966 -227.05 -165.07 97.0354 -165.069 41.0984 GPRESSURE: 2604000 -105.66 -73.9161 194.637 17.9917 -210.523 -87.8031 66.3414 -180.946 57.9149 PRESSAVG: 2604000 -22.4489 -21.3316 31.9636 -21.3317 46.9158 11.1042 31.9636 11.1043 -21.669 GPRESSAVG: 2604000 -22.4764 -20.4105 32.1804 -21.8334 46.8883 11.4179 31.7207 10.9699 -21.7224 TIMING: 2604000 CPU: 6800.04, 0.002569/step Wall: 6800.04, 0.002569/step, 5.27787 hours remaining, 207.167969 MB of memory in use. ENERGY: 2604000 597.8131 1843.9726 1706.9685 102.9094 -212321.5197 18053.9109 0.0000 0.0000 34611.0554 -155404.8898 300.1650 -190015.9452 -155312.5083 298.6432 -120.1288 -86.0892 561608.5138 0.9326 0.8965 LDB: ============= START OF LOAD BALANCING ============== 6803.96 LDB: ============== END OF LOAD BALANCING =============== 6803.96 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6803.97 LDB: ============= START OF LOAD BALANCING ============== 6804.22 LDB: Largest compute 5839 load 0.023059 is 19.3% of average load 0.119708 LDB: Average compute 0.001337 is 1.1% of average load 0.119708 LDB: TIME 6804.23 LOAD: AVG 0.119708 MAX 0.161712 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.973 MB LDB: TIME 6804.23 LOAD: AVG 0.119708 MAX 0.161712 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.176 MB LDB: TIME 6804.23 LOAD: AVG 0.119708 MAX 0.161712 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.176 MB LDB: ============== END OF LOAD BALANCING =============== 6804.23 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6804.23 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2605000 WRITING COORDINATES TO RESTART FILE AT STEP 2605000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2605000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2605000 -79.8712 -297.325 58.8821 -297.326 257.201 153.875 58.8821 153.876 -383.28 GPRESSURE: 2605000 -79.4656 -234.439 66.5921 -221.447 299.166 192.722 37.6732 130.529 -317.846 PRESSAVG: 2605000 23.1584 -33.5425 -14.7404 -33.5425 28.3243 -17.126 -14.7404 -17.126 -29.9502 GPRESSAVG: 2605000 23.3561 -33.619 -14.7905 -32.9839 28.423 -16.82 -14.5214 -17.2545 -30.058 TIMING: 2605000 CPU: 6804.03, 0.00399865/step Wall: 6804.03, 0.00399865/step, 8.21389 hours remaining, 210.574219 MB of memory in use. ENERGY: 2605000 570.1014 1759.6378 1731.5628 104.4921 -212491.1041 18195.4614 0.0000 0.0000 34434.1580 -155695.6905 298.6309 -190129.8485 -155592.8901 298.4257 -68.6501 -32.7154 562134.6362 7.1775 7.2404 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2605000 PRESSURE: 2606000 -122.006 47.136 149.458 47.1365 57.9413 -129.108 149.458 -129.107 -296.12 GPRESSURE: 2606000 -78.9916 43.6732 121.632 122.811 87.417 -238.059 177.98 -85.9776 -273.233 PRESSAVG: 2606000 30.6267 -16.0278 2.71524 -16.0278 2.05285 11.7388 2.71523 11.7388 -38.7667 GPRESSAVG: 2606000 30.4694 -16.5011 2.41281 -15.7901 2.37167 11.5239 2.78214 11.6602 -38.9316 TIMING: 2606000 CPU: 6806.6, 0.00256689/step Wall: 6806.6, 0.00256689/step, 5.27211 hours remaining, 210.574219 MB of memory in use. ENERGY: 2606000 566.9509 1850.6608 1741.2478 84.2236 -212352.6198 18109.4590 0.0000 0.0000 34496.8306 -155503.2471 299.1744 -190000.0777 -155403.5151 298.5011 -120.0615 -88.2691 563179.3770 -2.0290 -2.0302 PRESSURE: 2607000 -333.18 3.59296 -8.56364 3.59225 -2.37302 40.4934 -8.56459 40.4929 -82.0498 GPRESSURE: 2607000 -333.14 57.8334 1.62675 27.9828 75.0213 36.9582 30.365 64.3874 -61.7758 PRESSAVG: 2607000 -31.2758 -19.8807 -16.6191 -19.8807 45.1419 6.13918 -16.6191 6.13921 -20.4607 GPRESSAVG: 2607000 -31.2841 -19.6356 -16.1946 -20.2799 44.8172 6.3371 -16.8429 6.47444 -20.2713 TIMING: 2607000 CPU: 6809.16, 0.00255988/step Wall: 6809.16, 0.00255988/step, 5.25699 hours remaining, 210.574219 MB of memory in use. ENERGY: 2607000 606.0732 1815.0295 1740.7439 100.1969 -211962.0468 17987.5180 0.0000 0.0000 34546.8822 -155165.6032 299.6085 -189712.4854 -155069.7082 299.8164 -139.2009 -106.6314 562509.4830 -2.1982 -2.2460 PRESSURE: 2608000 189.948 -111.527 -126.556 -111.527 151.452 -51.4403 -126.556 -51.4389 -23.9369 GPRESSURE: 2608000 208.916 -10.8767 -109.873 -136.139 174.753 -76.621 -128.58 30.711 35.0828 PRESSAVG: 2608000 36.6785 -17.4531 -0.413354 -17.4532 -37.4933 -13.3022 -0.413308 -13.3022 -0.0950921 GPRESSAVG: 2608000 36.6615 -17.1519 -0.659293 -17.5198 -37.6338 -13.3118 -0.0428489 -13.5567 -0.162684 TIMING: 2608000 CPU: 6811.73, 0.0025727/step Wall: 6811.73, 0.0025727/step, 5.28262 hours remaining, 210.574219 MB of memory in use. ENERGY: 2608000 591.2136 1769.5042 1729.0221 99.7703 -212319.2464 18310.7912 0.0000 0.0000 34543.7163 -155275.2286 299.5810 -189818.9449 -155179.6180 299.6089 105.8211 139.5839 561652.9238 -0.3033 -0.3784 LDB: ============= START OF LOAD BALANCING ============== 6815.66 LDB: ============== END OF LOAD BALANCING =============== 6815.66 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6815.66 LDB: ============= START OF LOAD BALANCING ============== 6815.92 LDB: Largest compute 5840 load 0.021647 is 18.1% of average load 0.119601 LDB: Average compute 0.001333 is 1.1% of average load 0.119601 LDB: TIME 6815.92 LOAD: AVG 0.119601 MAX 0.161805 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.77 MB LDB: TIME 6815.92 LOAD: AVG 0.119601 MAX 0.161805 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.84 MB LDB: TIME 6815.92 LOAD: AVG 0.119601 MAX 0.161805 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.84 MB LDB: ============== END OF LOAD BALANCING =============== 6815.92 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6815.93 PRESSURE: 2609000 61.3118 21.1956 -202.811 21.1948 145.03 84.3578 -202.811 84.355 -22.168 GPRESSURE: 2609000 72.4424 -6.47541 -291.575 -34.0049 189.922 29.9523 -183.656 176.962 16.6733 PRESSAVG: 2609000 10.0253 -13.3473 6.09025 -13.3473 16.702 18.6849 6.09023 18.685 -14.7341 GPRESSAVG: 2609000 9.86867 -13.413 5.99301 -13.3298 16.8132 18.6697 5.87585 18.7888 -14.6952 TIMING: 2609000 CPU: 6814.32, 0.0025895/step Wall: 6814.32, 0.0025895/step, 5.31638 hours remaining, 206.710938 MB of memory in use. ENERGY: 2609000 582.2888 1789.9821 1720.9010 102.7503 -212279.4992 18316.5730 0.0000 0.0000 34580.4368 -155186.5671 299.8995 -189767.0039 -155099.1918 298.8357 61.3912 93.0124 562236.9881 3.9978 3.9956 PRESSURE: 2610000 -102.637 106.304 -40.594 106.303 85.6723 -39.4054 -40.5936 -39.4061 -60.832 GPRESSURE: 2610000 -63.3351 88.672 19.839 122.547 103.715 -4.73886 -35.1399 38.6821 -17.6624 PRESSAVG: 2610000 -13.8 -6.41851 -11.9373 -6.41848 31.77 -1.91184 -11.9373 -1.91183 -16.5717 GPRESSAVG: 2610000 -13.8173 -6.86438 -11.543 -6.20259 31.6418 -1.80842 -11.8322 -1.76882 -16.7035 TIMING: 2610000 CPU: 6816.9, 0.00257913/step Wall: 6816.9, 0.00257913/step, 5.29438 hours remaining, 207.156250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2610000 629.0840 1789.7121 1712.2505 102.6017 -212979.7857 18465.6902 0.0000 0.0000 34612.5539 -155667.8934 300.1780 -190280.4473 -155569.6000 299.1761 -25.9323 7.5726 560481.1421 0.4661 0.3736 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2610000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2610000 WRITING COORDINATES TO RESTART FILE AT STEP 2610000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2610000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2611000 -131.309 -114.623 -77.5659 -114.622 -31.5711 -12.0723 -77.5661 -12.0724 88.9031 GPRESSURE: 2611000 -139.232 -127.288 -100.461 -79.9032 18.5935 -62.8998 -91.4058 20.3489 148.727 PRESSAVG: 2611000 -3.65792 -15.0811 -11.7938 -15.0811 -11.8116 -16.6116 -11.7938 -16.6117 19.954 GPRESSAVG: 2611000 -3.86654 -15.0274 -12.1271 -15.1748 -11.9732 -17.1063 -12.074 -16.6029 20.0959 TIMING: 2611000 CPU: 6819.49, 0.0025888/step Wall: 6819.49, 0.0025888/step, 5.31352 hours remaining, 207.156250 MB of memory in use. ENERGY: 2611000 615.3623 1794.3006 1732.3729 98.5987 -212193.7515 18212.9688 0.0000 0.0000 34341.6202 -155398.5281 297.8283 -189740.1483 -155305.9005 298.6752 -24.6589 9.3628 562381.6745 1.4948 1.4187 PRESSURE: 2612000 102.657 -105.537 197.347 -105.536 -92.6439 21.5661 197.347 21.5662 -183.211 GPRESSURE: 2612000 127.514 -55.4293 207.974 -143.73 -39.0643 -34.452 195.583 94.5303 -161.99 PRESSAVG: 2612000 -9.93686 -15.4414 -26.5489 -15.4415 -5.312 -13.1383 -26.5489 -13.1383 16.9526 GPRESSAVG: 2612000 -9.86806 -15.2213 -26.4343 -15.806 -5.42538 -12.7276 -26.2055 -13.0804 17.0606 TIMING: 2612000 CPU: 6822.06, 0.00257408/step Wall: 6822.06, 0.00257408/step, 5.28259 hours remaining, 207.156250 MB of memory in use. ENERGY: 2612000 568.7229 1813.5635 1704.4508 112.4963 -212031.6735 18047.8820 0.0000 0.0000 34418.0573 -155366.5008 298.4912 -189784.5581 -155270.6773 299.5246 -57.7327 -24.5135 564066.6750 0.5679 0.5891 LDB: ============= START OF LOAD BALANCING ============== 6825.99 LDB: ============== END OF LOAD BALANCING =============== 6825.99 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6825.99 LDB: ============= START OF LOAD BALANCING ============== 6826.25 LDB: Largest compute 5839 load 0.023096 is 19.3% of average load 0.119709 LDB: Average compute 0.001335 is 1.1% of average load 0.119709 LDB: TIME 6826.26 LOAD: AVG 0.119709 MAX 0.161625 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.07 MB LDB: TIME 6826.26 LOAD: AVG 0.119709 MAX 0.161625 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.145 MB LDB: TIME 6826.26 LOAD: AVG 0.119709 MAX 0.161625 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.145 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6826.26 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6826.26 PRESSURE: 2613000 -148.658 51.0248 -94.5452 51.0245 -284.166 0.151584 -94.5452 0.150767 195.06 GPRESSURE: 2613000 -41.6165 59.102 -49.7999 10.1996 -289.808 15.9677 -90.9225 -23.7819 191.433 PRESSAVG: 2613000 4.91363 -30.5893 -7.74973 -30.5893 17.141 18.2086 -7.74977 18.2087 -29.5658 GPRESSAVG: 2613000 4.72968 -30.4099 -7.37653 -30.84 17.5388 18.2319 -7.78327 18.0755 -29.7463 TIMING: 2613000 CPU: 6824.65, 0.00258795/step Wall: 6824.65, 0.00258795/step, 5.31032 hours remaining, 207.398438 MB of memory in use. ENERGY: 2613000 616.9643 1836.5565 1713.9571 110.5325 -212594.9572 18293.2345 0.0000 0.0000 34546.7912 -155476.9212 299.6077 -190023.7124 -155383.4427 299.2335 -79.2547 -46.6637 561978.4817 -2.5037 -2.4926 PRESSURE: 2614000 -135.433 74.2837 72.1798 74.2823 1.44776 -71.6788 72.1793 -71.6794 -14.6563 GPRESSURE: 2614000 -115.149 105.829 0.232525 52.8199 32.1547 21.4907 86.9098 -91.12 38.983 PRESSAVG: 2614000 21.6906 -2.54534 14.7426 -2.54534 -18.7265 -2.39592 14.7426 -2.39592 -3.69257 GPRESSAVG: 2614000 21.9455 -2.81842 14.1743 -2.00766 -18.7773 -2.51534 14.6441 -2.26896 -3.85587 TIMING: 2614000 CPU: 6827.23, 0.00257399/step Wall: 6827.23, 0.00257399/step, 5.28096 hours remaining, 207.636719 MB of memory in use. ENERGY: 2614000 615.7223 1796.2408 1714.0590 106.4351 -212422.8029 18231.6098 0.0000 0.0000 34493.6624 -155465.0736 299.1469 -189958.7360 -155378.2760 299.1400 -49.5472 -14.6705 561881.2973 -0.2428 -0.2292 PRESSURE: 2615000 -45.3559 -69.4707 68.557 -69.4707 49.8421 -28.2159 68.5582 -28.2145 -73.9934 GPRESSURE: 2615000 -54.4388 -90.1981 144.245 -75.721 115.852 -62.7447 69.0816 -95.8013 -22.3417 PRESSAVG: 2615000 -20.395 -12.2831 -3.85772 -12.283 75.5416 25.9258 -3.85769 25.9258 -38.0911 GPRESSAVG: 2615000 -20.4456 -12.232 -4.12845 -12.5793 75.8298 25.9654 -3.85637 26.1592 -38.2193 TIMING: 2615000 CPU: 6829.8, 0.00257086/step Wall: 6829.8, 0.00257086/step, 5.27384 hours remaining, 207.636719 MB of memory in use. ENERGY: 2615000 606.3189 1759.6014 1728.1871 104.3233 -212388.7018 18220.9455 0.0000 0.0000 34502.0048 -155467.3208 299.2193 -189969.3256 -155364.7354 299.1201 -23.1691 13.0240 561408.3302 5.6852 5.7217 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2615000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2615000 WRITING COORDINATES TO RESTART FILE AT STEP 2615000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2615000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2616000 -91.0042 11.3036 62.925 11.3034 66.1119 35.0531 62.9257 35.0533 82.507 GPRESSURE: 2616000 -74.4827 -65.6116 38.3181 10.3959 125.075 117.935 30.4268 5.81695 108.849 PRESSAVG: 2616000 -13.2538 -7.17129 14.2854 -7.17127 11.4442 20.1023 14.2855 20.1023 10.5391 GPRESSAVG: 2616000 -13.3525 -6.98396 14.5636 -7.40166 11.5289 20.1946 13.9708 19.8597 10.4245 TIMING: 2616000 CPU: 6832.38, 0.00258661/step Wall: 6832.38, 0.00258661/step, 5.30543 hours remaining, 207.636719 MB of memory in use. ENERGY: 2616000 604.3819 1735.4407 1749.3982 108.4177 -212967.7923 18478.2338 0.0000 0.0000 34480.7343 -155811.1856 299.0348 -190291.9199 -155722.5258 298.3507 19.2049 53.1472 560985.8675 2.9098 2.8670 LDB: ============= START OF LOAD BALANCING ============== 6836.31 LDB: ============== END OF LOAD BALANCING =============== 6836.31 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6836.31 LDB: ============= START OF LOAD BALANCING ============== 6836.57 LDB: Largest compute 5839 load 0.022520 is 18.8% of average load 0.119633 LDB: Average compute 0.001336 is 1.1% of average load 0.119633 LDB: TIME 6836.57 LOAD: AVG 0.119633 MAX 0.161546 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.234 MB LDB: TIME 6836.57 LOAD: AVG 0.119633 MAX 0.161546 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.305 MB LDB: TIME 6836.57 LOAD: AVG 0.119633 MAX 0.161546 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.305 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6836.57 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6836.58 PRESSURE: 2617000 -199.39 22.8611 -100.416 22.861 -261.255 74.8787 -100.417 74.8793 -119.895 GPRESSURE: 2617000 -206.53 0.0538276 -89.8558 -56.0824 -203.719 74.5708 -24.503 20.4318 -63.9054 PRESSAVG: 2617000 1.21134 22.2318 -12.2308 22.2318 -51.4323 -19.7659 -12.2308 -19.7658 61.3177 GPRESSAVG: 2617000 0.914367 22.5878 -12.0653 22.0669 -51.5473 -19.7812 -12.0061 -19.9944 61.6755 TIMING: 2617000 CPU: 6834.96, 0.00257631/step Wall: 6834.96, 0.00257631/step, 5.28358 hours remaining, 208.613281 MB of memory in use. ENERGY: 2617000 610.5659 1752.3755 1729.1491 97.9397 -211985.2625 17873.9853 0.0000 0.0000 34395.6459 -155525.6011 298.2969 -189921.2470 -155432.4239 298.4980 -193.5135 -158.0514 561499.4832 3.6989 3.6809 PRESSURE: 2618000 -51.0374 216.741 19.3777 216.741 11.5122 114.424 19.3792 114.426 84.8554 GPRESSURE: 2618000 16.105 241.723 24.9626 230.573 1.34254 102.677 -32.9907 109.403 116.283 PRESSAVG: 2618000 12.6166 24.1459 7.20551 24.1459 -10.905 -5.54648 7.20549 -5.54649 6.43163 GPRESSAVG: 2618000 12.5271 23.6875 6.92089 24.5171 -10.7891 -5.59107 7.01463 -5.71197 6.43696 TIMING: 2618000 CPU: 6837.53, 0.00256939/step Wall: 6837.53, 0.00256939/step, 5.26867 hours remaining, 208.855469 MB of memory in use. ENERGY: 2618000 610.4351 1793.0346 1707.8003 92.8685 -212025.5152 18070.4716 0.0000 0.0000 34442.3339 -155308.5712 298.7018 -189750.9051 -155217.0351 299.1206 15.1101 44.5767 562714.7598 2.7144 2.7250 PRESSURE: 2619000 62.1751 47.1572 36.5886 47.1573 -9.1855 -50.5602 36.5893 -50.5593 -74.9153 GPRESSURE: 2619000 110.372 -1.27779 48.7327 60.4214 32.265 -55.8395 -48.8224 -48.0098 -82.2132 PRESSAVG: 2619000 -13.88 14.6412 -1.85842 14.6412 19.2546 13.2501 -1.85839 13.2501 0.0418635 GPRESSAVG: 2619000 -13.8793 14.7554 -2.27399 14.8547 19.3809 13.5525 -1.56336 13.2839 0.0906982 TIMING: 2619000 CPU: 6840.1, 0.00257192/step Wall: 6840.1, 0.00257192/step, 5.27315 hours remaining, 208.855469 MB of memory in use. ENERGY: 2619000 595.8433 1788.2113 1741.3584 106.9531 -212094.2232 18094.5248 0.0000 0.0000 34747.0228 -155020.3094 301.3442 -189767.3323 -154927.9067 299.7530 -7.3086 20.1414 561265.2037 1.8055 1.8641 PRESSURE: 2620000 -38.0649 33.4719 41.6327 33.4723 -244.052 11.5094 41.6328 11.5107 -174.561 GPRESSURE: 2620000 -19.6562 -18.4614 32.7379 74.2882 -174.949 12.2008 -67.6814 42.1811 -164.714 PRESSAVG: 2620000 12.4935 12.6581 17.9053 12.658 -15.7893 24.5542 17.9053 24.5542 8.12531 GPRESSAVG: 2620000 12.3209 12.7075 18.1847 12.3052 -15.9169 24.1481 17.7417 24.9378 8.47142 TIMING: 2620000 CPU: 6842.67, 0.00256421/step Wall: 6842.67, 0.00256421/step, 5.25663 hours remaining, 208.855469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2620000 602.9797 1843.9118 1730.9139 97.1844 -211783.2855 17955.5583 0.0000 0.0000 34711.3666 -154841.3708 301.0350 -189552.7374 -154740.2652 300.7385 -152.2261 -119.7731 562844.9369 1.6098 1.6252 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2620000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2620000 WRITING COORDINATES TO RESTART FILE AT STEP 2620000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2620000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 6846.69 LDB: ============== END OF LOAD BALANCING =============== 6846.69 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6846.7 LDB: ============= START OF LOAD BALANCING ============== 6846.95 LDB: Largest compute 5839 load 0.022479 is 18.8% of average load 0.119697 LDB: Average compute 0.001334 is 1.1% of average load 0.119697 LDB: TIME 6846.96 LOAD: AVG 0.119697 MAX 0.160792 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.441 MB LDB: TIME 6846.96 LOAD: AVG 0.119697 MAX 0.160792 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.625 MB LDB: TIME 6846.96 LOAD: AVG 0.119697 MAX 0.160792 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.625 MB LDB: ============== END OF LOAD BALANCING =============== 6846.96 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6846.97 PRESSURE: 2621000 78.6013 -21.4413 -10.2863 -21.4411 -187.059 -61.1809 -10.2862 -61.1811 -439.265 GPRESSURE: 2621000 39.4442 -79.8185 12.6948 5.78308 -150.227 -20.8085 37.7714 -100.632 -335.899 PRESSAVG: 2621000 -1.00013 18.4093 -5.77255 18.4093 -3.94743 -10.967 -5.77252 -10.967 5.81121 GPRESSAVG: 2621000 -1.02068 18.1585 -5.7915 18.8514 -4.14532 -10.9068 -5.75501 -11.2183 5.74879 TIMING: 2621000 CPU: 6845.35, 0.0026861/step Wall: 6845.35, 0.0026861/step, 5.50576 hours remaining, 207.132812 MB of memory in use. ENERGY: 2621000 610.5547 1782.6394 1752.6402 109.1742 -211645.9826 17906.2829 0.0000 0.0000 34546.9415 -154937.7497 299.6090 -189484.6912 -154843.3053 300.8480 -182.5743 -148.8940 563874.5130 0.2879 0.1943 PRESSURE: 2622000 -6.55586 -21.2935 89.632 -21.2925 190.859 138.758 89.6312 138.759 -26.3823 GPRESSURE: 2622000 34.9344 -151.206 22.5058 -30.1038 194.936 174.686 39.7258 175.679 33.5999 PRESSAVG: 2622000 16.4713 -34.445 13.7892 -34.4449 17.2895 23.6188 13.7893 23.6187 -6.75983 GPRESSAVG: 2622000 16.3885 -34.4668 13.6096 -34.3503 17.4586 23.7753 13.7151 23.8866 -7.07129 TIMING: 2622000 CPU: 6847.91, 0.00256198/step Wall: 6847.91, 0.00256198/step, 5.25063 hours remaining, 207.335938 MB of memory in use. ENERGY: 2622000 612.7878 1810.7382 1717.0183 119.3268 -212457.7329 18402.0633 0.0000 0.0000 34744.5971 -155051.2013 301.3232 -189795.7985 -154958.0463 300.2816 52.6404 87.8235 561877.4731 9.0003 8.9253 PRESSURE: 2623000 29.1377 -24.6909 -141.049 -24.6904 -100.761 -216.257 -141.049 -216.257 207.957 GPRESSURE: 2623000 99.4051 -15.0195 -175.421 6.64601 -34.3216 -152.831 -138.453 -224.724 181.099 PRESSAVG: 2623000 18.7762 9.86245 11.604 9.86246 -0.477905 38.1611 11.6041 38.161 -9.46527 GPRESSAVG: 2623000 19.1409 9.78835 11.6777 9.24284 -0.796316 38.0962 11.6729 38.0732 -9.52809 TIMING: 2623000 CPU: 6850.48, 0.00256538/step Wall: 6850.48, 0.00256538/step, 5.25689 hours remaining, 207.335938 MB of memory in use. ENERGY: 2623000 580.8777 1778.3544 1751.8739 102.1442 -212216.0581 18204.8040 0.0000 0.0000 34691.1543 -155106.8495 300.8597 -189798.0038 -155013.7452 300.2328 45.4445 82.0608 560859.4223 2.9443 2.9388 PRESSURE: 2624000 -30.9933 -55.6536 130.019 -55.6545 -36.1815 -146.33 130.019 -146.33 -280.249 GPRESSURE: 2624000 -6.62726 -147.166 196.217 14.7982 20.9761 -98.9017 66.1091 -151.039 -266.517 PRESSAVG: 2624000 -19.2955 3.78015 9.05252 3.78018 10.9275 -12.41 9.05254 -12.41 2.77695 GPRESSAVG: 2624000 -19.3604 3.77103 8.76599 3.9454 11.2283 -12.8173 9.49419 -12.3249 2.89259 TIMING: 2624000 CPU: 6853.05, 0.00257171/step Wall: 6853.05, 0.00257171/step, 5.26915 hours remaining, 207.335938 MB of memory in use. ENERGY: 2624000 601.6238 1777.0759 1709.4440 113.8204 -211857.6275 18010.1389 0.0000 0.0000 34790.5207 -154855.0037 301.7214 -189645.5244 -154762.4721 300.4133 -115.8080 -84.0560 562585.6312 -1.8637 -1.7465 LDB: ============= START OF LOAD BALANCING ============== 6856.98 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 6856.98 LDB: =============== DONE WITH MIGRATION ================ 6856.98 LDB: ============= START OF LOAD BALANCING ============== 6857.24 LDB: Largest compute 5839 load 0.021935 is 18.3% of average load 0.119676 LDB: Average compute 0.001336 is 1.1% of average load 0.119676 LDB: TIME 6857.24 LOAD: AVG 0.119676 MAX 0.165229 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 210.73 MB LDB: TIME 6857.24 LOAD: AVG 0.119676 MAX 0.165229 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.75 MB LDB: TIME 6857.24 LOAD: AVG 0.119676 MAX 0.165229 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.75 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6857.24 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6857.25 PRESSURE: 2625000 -6.94404 72.042 79.9134 72.0434 58.6541 -49.691 79.9135 -49.6909 26.1972 GPRESSURE: 2625000 -7.12342 79.2189 -25.8517 99.2158 83.4453 -161.885 29.3797 81.6171 88.71 PRESSAVG: 2625000 36.4249 -4.44265 31.733 -4.44265 -22.4642 -8.3677 31.733 -8.36765 -24.8756 GPRESSAVG: 2625000 36.3439 -4.38387 31.4435 -4.30126 -22.4211 -8.15606 31.4809 -8.39795 -24.8492 TIMING: 2625000 CPU: 6855.64, 0.00258557/step Wall: 6855.64, 0.00258557/step, 5.29682 hours remaining, 209.355469 MB of memory in use. ENERGY: 2625000 614.4999 1743.0076 1707.0266 99.1535 -211805.5726 18116.2005 0.0000 0.0000 34563.4646 -154962.2199 299.7523 -189525.6845 -154875.5663 300.3635 25.9691 55.0106 561814.7674 -3.6383 -3.6421 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2625000 WRITING VELOCITIES TO RESTART FILE AT STEP 2625000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2625000 WRITING COORDINATES TO RESTART FILE AT STEP 2625000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2626000 -87.3065 75.966 -89.6427 75.9655 243.393 -43.2606 -89.6424 -43.2604 -119.192 GPRESSURE: 2626000 -92.7632 97.9492 -115.037 51.9197 298.656 -52.359 -48.0224 3.10915 -65.4216 PRESSAVG: 2626000 7.26983 28.1145 -0.432966 28.1145 43.3122 16.2371 -0.433004 16.2371 -27.616 GPRESSAVG: 2626000 7.49971 28.0564 -0.224291 28.1399 43.1054 16.9104 -0.644626 16.1239 -27.6478 TIMING: 2626000 CPU: 6858.25, 0.00261632/step Wall: 6858.25, 0.00261632/step, 5.3591 hours remaining, 209.640625 MB of memory in use. ENERGY: 2626000 575.2478 1774.9820 1737.1777 116.6169 -211935.3443 18192.5065 0.0000 0.0000 34551.0009 -154987.8124 299.6442 -189538.8133 -154889.3678 300.4008 12.2981 46.8236 561714.0428 7.6553 7.6524 PRESSURE: 2627000 125.364 -101.29 110.972 -101.289 156.382 3.87396 110.972 3.87427 -192.815 GPRESSURE: 2627000 160.883 -48.481 118.95 -92.5019 201.261 -19.2244 37.6942 21.8264 -165.303 PRESSAVG: 2627000 -3.26814 -23.0297 16.6738 -23.0297 22.6244 -12.9935 16.6738 -12.9936 -2.34395 GPRESSAVG: 2627000 -3.34418 -22.6649 16.9373 -23.4965 22.9154 -13.2974 16.2818 -12.7806 -2.45618 TIMING: 2627000 CPU: 6860.81, 0.00255545/step Wall: 6860.81, 0.00255545/step, 5.2337 hours remaining, 209.640625 MB of memory in use. ENERGY: 2627000 597.5407 1756.6294 1739.2604 113.1345 -212034.3862 18179.3441 0.0000 0.0000 34478.0746 -155170.4025 299.0117 -189648.4772 -155078.8789 300.4971 29.6437 65.6136 562008.8959 5.6708 5.7050 PRESSURE: 2628000 -160.934 -203.045 -211.697 -203.044 9.68285 -31.0364 -211.697 -31.0377 -177.904 GPRESSURE: 2628000 -164.259 -186.113 -203.231 -147.464 26.6554 -62.5311 -151.089 2.02704 -99.9099 PRESSAVG: 2628000 2.31135 -10.4547 -17.4356 -10.4547 14.2557 7.24662 -17.4357 7.24662 -19.8534 GPRESSAVG: 2628000 2.43361 -10.4183 -17.5815 -10.5298 14.1007 7.27136 -17.445 7.42801 -20.0763 TIMING: 2628000 CPU: 6863.37, 0.00256192/step Wall: 6863.37, 0.00256192/step, 5.24624 hours remaining, 209.640625 MB of memory in use. ENERGY: 2628000 605.1415 1776.7626 1716.9929 100.2217 -211769.0342 18046.7644 0.0000 0.0000 34542.4995 -154980.6514 299.5705 -189523.1509 -154894.5801 299.5940 -109.7183 -79.1712 561346.0270 -1.0954 -1.1806 LDB: ============= START OF LOAD BALANCING ============== 6867.3 LDB: ============== END OF LOAD BALANCING =============== 6867.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6867.3 LDB: ============= START OF LOAD BALANCING ============== 6867.56 LDB: Largest compute 5839 load 0.022416 is 18.7% of average load 0.119748 LDB: Average compute 0.001331 is 1.1% of average load 0.119748 LDB: TIME 6867.56 LOAD: AVG 0.119748 MAX 0.164072 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.992 MB LDB: TIME 6867.56 LOAD: AVG 0.119748 MAX 0.164072 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.992 MB LDB: TIME 6867.56 LOAD: AVG 0.119748 MAX 0.164072 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.992 MB LDB: ============== END OF LOAD BALANCING =============== 6867.57 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6867.57 PRESSURE: 2629000 40.5756 18.9874 -90.4746 18.9891 170.444 -174.008 -90.4743 -174.007 227.201 GPRESSURE: 2629000 1.58329 -41.6667 -225.191 46.4058 295.691 -176.404 -60.4848 -180.026 245.533 PRESSAVG: 2629000 -53.8255 8.48957 -5.35372 8.4896 46.446 -1.39681 -5.35371 -1.39682 33.1442 GPRESSAVG: 2629000 -53.9767 7.94199 -5.43266 8.93633 46.39 -1.71184 -5.42727 -1.22499 33.3954 TIMING: 2629000 CPU: 6865.96, 0.00258683/step Wall: 6865.96, 0.00258683/step, 5.29653 hours remaining, 207.371094 MB of memory in use. ENERGY: 2629000 573.5737 1771.0754 1725.8695 105.2550 -212379.7883 18558.1388 0.0000 0.0000 34533.8451 -155112.0309 299.4954 -189645.8760 -155016.4735 300.0639 146.0735 180.9356 561047.8898 8.5882 8.6029 PRESSURE: 2630000 -26.6122 -99.5879 171.481 -99.5868 166.096 77.8229 171.481 77.8222 25.4335 GPRESSURE: 2630000 17.8065 -113.564 208.967 -65.3814 208.987 20.396 146.589 169.433 39.6748 PRESSAVG: 2630000 -2.23482 -3.46602 6.82274 -3.46605 3.30569 5.55306 6.82275 5.55307 -12.9561 GPRESSAVG: 2630000 -2.27781 -3.276 6.45284 -3.33469 3.20704 5.59524 7.16101 5.48735 -12.9352 TIMING: 2630000 CPU: 6868.53, 0.00257255/step Wall: 6868.53, 0.00257255/step, 5.26659 hours remaining, 207.441406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2630000 615.8002 1812.9684 1718.2487 96.1299 -212275.0096 18481.6453 0.0000 0.0000 34348.0870 -155202.1302 297.8844 -189550.2172 -155113.9096 299.6156 54.9725 88.8227 562483.3596 -3.9617 -4.0020 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2630000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2630000 WRITING COORDINATES TO RESTART FILE AT STEP 2630000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2630000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2631000 39.1863 -43.3141 -74.1755 -43.3145 130.851 -38.9264 -74.1765 -38.9252 -114.818 GPRESSURE: 2631000 69.6257 -60.4445 -62.2652 -33.1464 149.48 -37.4023 -82.4346 36.0131 -69.0643 PRESSAVG: 2631000 -8.87034 1.71401 5.56261 1.71401 -1.04787 25.0843 5.56259 25.0843 -0.167304 GPRESSAVG: 2631000 -8.65991 1.69319 5.6846 1.8535 -1.12296 25.6517 4.88399 25.2328 -0.0514143 TIMING: 2631000 CPU: 6871.12, 0.00259222/step Wall: 6871.12, 0.00259222/step, 5.30613 hours remaining, 207.441406 MB of memory in use. ENERGY: 2631000 573.8687 1777.2017 1708.3044 104.3111 -212299.2157 18211.5441 0.0000 0.0000 34580.3200 -155343.6655 299.8985 -189923.9856 -155247.3276 299.2365 18.4065 50.0139 560644.6872 -3.3618 -3.2781 PRESSURE: 2632000 -163.778 8.64275 -17.7055 8.64258 -155.919 -27.6052 -17.705 -27.6052 -96.1889 GPRESSURE: 2632000 -152.389 -20.9748 -142.371 47.3962 -105.8 61.8639 93.3812 -12.8793 -47.7923 PRESSAVG: 2632000 19.7839 3.63509 -15.3415 3.63507 -9.71148 -7.0997 -15.3415 -7.09971 2.48194 GPRESSAVG: 2632000 19.9512 3.56013 -15.3442 3.4878 -9.78172 -7.81713 -15.2008 -6.82254 2.36009 TIMING: 2632000 CPU: 6873.69, 0.00256801/step Wall: 6873.69, 0.00256801/step, 5.25585 hours remaining, 207.511719 MB of memory in use. ENERGY: 2632000 634.3855 1743.7767 1695.0755 103.9334 -212074.7780 17930.5118 0.0000 0.0000 34525.3747 -155441.7204 299.4220 -189967.0951 -155350.2032 299.2048 -138.6286 -101.9938 560557.8615 4.1848 4.1765 LDB: ============= START OF LOAD BALANCING ============== 6877.61 LDB: ============== END OF LOAD BALANCING =============== 6877.61 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6877.61 LDB: ============= START OF LOAD BALANCING ============== 6877.87 LDB: Largest compute 5839 load 0.022701 is 19.0% of average load 0.119732 LDB: Average compute 0.001326 is 1.1% of average load 0.119732 LDB: TIME 6877.87 LOAD: AVG 0.119732 MAX 0.162965 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.777 MB LDB: TIME 6877.87 LOAD: AVG 0.119732 MAX 0.162965 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.801 MB LDB: TIME 6877.88 LOAD: AVG 0.119732 MAX 0.162965 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.801 MB LDB: ============== END OF LOAD BALANCING =============== 6877.88 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6877.88 PRESSURE: 2633000 -101.949 -44.4483 49.741 -44.4502 -127.894 10.0888 49.7417 10.0884 12.3181 GPRESSURE: 2633000 -55.121 22.0974 27.2351 0.205998 -95.2048 -38.1892 45.305 22.6434 31.842 PRESSAVG: 2633000 -29.3108 5.8212 -15.9772 5.82121 47.1575 19.293 -15.9772 19.293 12.4611 GPRESSAVG: 2633000 -29.3919 6.1742 -16.1624 5.21175 47.1379 20.1447 -15.712 18.5895 12.277 TIMING: 2633000 CPU: 6876.27, 0.00258206/step Wall: 6876.27, 0.00258206/step, 5.28389 hours remaining, 208.523438 MB of memory in use. ENERGY: 2633000 585.0107 1784.8596 1715.1437 98.6212 -212590.7423 18314.8023 0.0000 0.0000 34649.9857 -155442.3191 300.5026 -190092.3048 -155350.4441 299.1906 -72.5082 -39.4946 562485.0167 10.1026 10.0077 PRESSURE: 2634000 162.958 8.22405 -167.879 8.22424 356.505 -32.8846 -167.88 -32.8832 -5.80445 GPRESSURE: 2634000 233.698 -98.193 -125.099 -18.0663 355.956 -19.1201 -154.662 -66.473 19.5458 PRESSAVG: 2634000 -6.72092 -17.2075 24.9066 -17.2074 20.2555 14.5054 24.9065 14.5054 -11.5159 GPRESSAVG: 2634000 -6.64968 -17.8238 25.052 -17.0585 20.2463 14.3879 24.871 14.6596 -11.2723 TIMING: 2634000 CPU: 6878.84, 0.00256455/step Wall: 6878.84, 0.00256455/step, 5.24736 hours remaining, 208.726562 MB of memory in use. ENERGY: 2634000 556.9215 1808.8664 1721.8478 90.1040 -212576.9616 18467.3511 0.0000 0.0000 34453.4482 -155478.4225 298.7982 -189931.8707 -155385.8582 298.7296 171.2197 203.0666 562475.0001 0.6729 0.7748 PRESSURE: 2635000 -249.943 96.7469 -21.0274 96.747 -86.561 22.1884 -21.0265 22.1887 47.3281 GPRESSURE: 2635000 -223.577 116.976 -8.45009 -22.108 -72.7638 89.762 5.07374 -23.3541 114.963 PRESSAVG: 2635000 -21.7457 -39.3591 -16.6431 -39.3591 25.987 -1.81286 -16.6431 -1.81282 -12.6712 GPRESSAVG: 2635000 -21.8297 -38.6441 -16.577 -39.4928 26.0951 -1.60104 -16.5457 -1.34906 -12.6648 TIMING: 2635000 CPU: 6881.41, 0.00257162/step Wall: 6881.41, 0.00257162/step, 5.2611 hours remaining, 208.726562 MB of memory in use. ENERGY: 2635000 654.5049 1858.9456 1740.5923 103.4109 -212072.7661 17936.0335 0.0000 0.0000 34395.8326 -155383.4463 298.2985 -189779.2789 -155291.0158 299.0805 -96.3920 -60.4593 561021.0878 -2.8100 -2.7998 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2635000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2635000 WRITING COORDINATES TO RESTART FILE AT STEP 2635000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2635000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2636000 -33.4646 192.17 62.0091 192.168 -200.257 138.631 62.0083 138.631 -88.0241 GPRESSURE: 2636000 2.76155 141.079 130.003 203.316 -182.037 159.116 50.7999 173.21 -43.3811 PRESSAVG: 2636000 -16.1143 7.68792 -35.3463 7.68793 -10.2782 -18.9873 -35.3463 -18.9873 5.82719 GPRESSAVG: 2636000 -15.9822 7.38558 -35.4089 7.96528 -10.3064 -19.2373 -35.761 -18.6751 5.67673 TIMING: 2636000 CPU: 6884.07, 0.00266198/step Wall: 6884.07, 0.00266198/step, 5.44523 hours remaining, 209.054688 MB of memory in use. ENERGY: 2636000 616.6622 1823.2447 1730.1143 97.3834 -212227.2571 18118.8293 0.0000 0.0000 34488.3097 -155352.7135 299.1005 -189841.0232 -155259.3850 299.2881 -107.2485 -74.2190 561441.6003 -6.8551 -6.8706 LDB: ============= START OF LOAD BALANCING ============== 6888 LDB: ============== END OF LOAD BALANCING =============== 6888 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6888 LDB: ============= START OF LOAD BALANCING ============== 6888.26 LDB: Largest compute 5839 load 0.022937 is 19.2% of average load 0.119627 LDB: Average compute 0.001338 is 1.1% of average load 0.119627 LDB: TIME 6888.26 LOAD: AVG 0.119627 MAX 0.166176 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.066 MB LDB: TIME 6888.26 LOAD: AVG 0.119627 MAX 0.166176 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.27 MB LDB: TIME 6888.26 LOAD: AVG 0.119627 MAX 0.166176 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.27 MB LDB: ============== END OF LOAD BALANCING =============== 6888.26 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6888.27 PRESSURE: 2637000 235.415 350.328 -70.9528 350.328 225.295 -37.8984 -70.9525 -37.8972 96.9315 GPRESSURE: 2637000 279.974 295.371 -120.861 286.613 216.944 -131.91 -36.7248 -41.411 162.449 PRESSAVG: 2637000 -16.8996 15.3538 13.703 15.3539 23.3614 16.7648 13.703 16.7648 -5.90791 GPRESSAVG: 2637000 -17.0822 15.4347 13.8074 15.6491 23.3626 16.2811 14.1476 16.4939 -5.74015 TIMING: 2637000 CPU: 6886.66, 0.00258745/step Wall: 6886.66, 0.00258745/step, 5.29205 hours remaining, 206.023438 MB of memory in use. ENERGY: 2637000 581.9841 1775.2479 1715.2817 96.5867 -212731.9449 18602.9299 0.0000 0.0000 34604.2403 -155355.6742 300.1059 -189959.9145 -155255.7666 299.5300 185.8802 219.7892 562669.7056 0.1846 0.1801 PRESSURE: 2638000 -138.891 105.783 -132.972 105.783 -317.764 116.996 -132.971 116.996 -77.5507 GPRESSURE: 2638000 -75.4359 106.945 -121.363 120.778 -299.422 105.704 -101.513 117.297 -51.769 PRESSAVG: 2638000 -8.92934 19.7582 -30.8818 19.7582 7.98458 -15.9629 -30.8818 -15.9629 -6.2665 GPRESSAVG: 2638000 -9.18726 20.0246 -30.8288 19.1884 8.24503 -16.1672 -31.4885 -15.8219 -6.36871 TIMING: 2638000 CPU: 6889.23, 0.0025707/step Wall: 6889.23, 0.0025707/step, 5.25708 hours remaining, 206.023438 MB of memory in use. ENERGY: 2638000 621.1091 1811.8165 1722.6224 103.5653 -212052.1205 18053.0722 0.0000 0.0000 34409.5834 -155330.3515 298.4178 -189739.9349 -155240.3285 299.2731 -178.0686 -142.2089 562771.3110 -2.4038 -2.4370 PRESSURE: 2639000 109.235 28.0141 138.841 28.0143 -2.86318 93.7653 138.842 93.7658 -79.5013 GPRESSURE: 2639000 138.511 7.65361 118.081 -2.02905 34.6647 18.61 146.186 113.554 -38.4188 PRESSAVG: 2639000 -8.55948 5.94536 -3.31899 5.94533 5.28535 17.7512 -3.31899 17.7512 10.0016 GPRESSAVG: 2639000 -8.63482 5.98576 -3.58154 5.86813 5.05171 18.0455 -3.18113 17.5982 10.0631 TIMING: 2639000 CPU: 6891.81, 0.00257736/step Wall: 6891.81, 0.00257736/step, 5.26999 hours remaining, 206.023438 MB of memory in use. ENERGY: 2639000 597.2626 1790.7350 1739.5395 114.8538 -212386.5466 18219.1772 0.0000 0.0000 34452.0002 -155472.9784 298.7856 -189924.9785 -155380.2816 299.1458 8.9570 44.9189 562122.2275 2.2425 2.1600 PRESSURE: 2640000 -245.008 -49.1046 20.6939 -49.1039 -107.462 -0.663196 20.6937 -0.664459 -198.042 GPRESSURE: 2640000 -211.818 -104.027 122.209 90.718 -50.0676 -24.8044 -8.28664 -13.5329 -201.817 PRESSAVG: 2640000 4.80253 7.60815 -18.6253 7.60814 4.97373 33.1262 -18.6253 33.1262 -25.3474 GPRESSAVG: 2640000 4.8606 7.83405 -17.9608 7.35372 4.9146 33.051 -18.6295 33.1587 -25.4888 TIMING: 2640000 CPU: 6894.38, 0.00257238/step Wall: 6894.38, 0.00257238/step, 5.25909 hours remaining, 206.089844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2640000 608.9965 1757.8169 1726.3417 101.2757 -212154.5353 17893.7091 0.0000 0.0000 34574.0423 -155492.3531 299.8440 -190066.3954 -155391.3121 299.6086 -183.5041 -154.5674 560929.3430 -5.1904 -5.2379 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2640000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2640000 WRITING COORDINATES TO RESTART FILE AT STEP 2640000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2640000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 6898.32 LDB: ============== END OF LOAD BALANCING =============== 6898.32 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6898.32 LDB: ============= START OF LOAD BALANCING ============== 6898.58 LDB: Largest compute 5839 load 0.022388 is 18.7% of average load 0.119702 LDB: Average compute 0.001332 is 1.1% of average load 0.119702 LDB: TIME 6898.58 LOAD: AVG 0.119702 MAX 0.163144 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.191 MB LDB: TIME 6898.58 LOAD: AVG 0.119702 MAX 0.163144 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.191 MB LDB: TIME 6898.58 LOAD: AVG 0.119702 MAX 0.163144 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.191 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6898.58 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6898.59 PRESSURE: 2641000 -144.804 -11.2824 47.9791 -11.2823 73.6622 -220.915 47.9782 -220.915 194.496 GPRESSURE: 2641000 -60.7789 -52.1433 -11.9068 9.89739 87.044 -251.4 105.331 -167.32 205.394 PRESSAVG: 2641000 12.5301 -4.08848 -5.65136 -4.08846 13.9944 -10.3477 -5.65136 -10.3477 -32.6934 GPRESSAVG: 2641000 12.6046 -4.38929 -5.7051 -3.82196 13.9485 -10.1363 -6.03973 -10.2238 -32.8092 TIMING: 2641000 CPU: 6896.98, 0.00260296/step Wall: 6896.98, 0.00260296/step, 5.32089 hours remaining, 207.140625 MB of memory in use. ENERGY: 2641000 577.7078 1764.2201 1749.2822 99.3107 -212080.5950 18093.4553 0.0000 0.0000 34322.0361 -155474.5828 297.6585 -189796.6189 -155379.3825 299.3191 41.1181 77.2198 560161.2292 -2.0563 -2.0854 PRESSURE: 2642000 -111.939 -34.0123 134.892 -34.0121 146.283 154.042 134.891 154.043 100.699 GPRESSURE: 2642000 -63.3983 67.5207 220.501 -105.638 187.624 94.0918 64.4721 154.251 110.252 PRESSAVG: 2642000 16.7774 -2.47559 9.92194 -2.47563 -25.6723 7.1444 9.92195 7.14442 11.8653 GPRESSAVG: 2642000 16.5748 -2.42139 9.85039 -3.09387 -25.3576 7.21731 10.2198 6.89005 11.6806 TIMING: 2642000 CPU: 6899.56, 0.00257583/step Wall: 6899.56, 0.00257583/step, 5.26471 hours remaining, 207.140625 MB of memory in use. ENERGY: 2642000 581.6306 1805.9964 1716.1246 102.4511 -212363.1357 18108.1346 0.0000 0.0000 34284.6487 -155764.1496 297.3343 -190048.7984 -155675.1457 298.7836 45.0144 78.1592 559937.6420 0.9901 0.9659 PRESSURE: 2643000 -179.255 15.7754 144.643 15.7746 -249.689 -104.412 144.642 -104.412 -9.30686 GPRESSURE: 2643000 -122.895 -1.94607 240.279 109.951 -228.653 -167.085 60.8535 -109.282 17.6248 PRESSAVG: 2643000 19.5819 -6.05534 19.406 -6.05535 -36.5257 22.4779 19.406 22.4778 29.5548 GPRESSAVG: 2643000 19.754 -6.51098 19.4164 -5.72452 -36.6163 22.2435 18.7915 22.7362 29.5735 TIMING: 2643000 CPU: 6902.14, 0.00258434/step Wall: 6902.14, 0.00258434/step, 5.28138 hours remaining, 207.140625 MB of memory in use. ENERGY: 2643000 563.6669 1767.2141 1728.1455 108.5598 -212626.7513 18282.3091 0.0000 0.0000 34527.8187 -155649.0372 299.4431 -190176.8560 -155556.8171 298.9307 -146.0835 -111.3075 563630.0888 4.2036 4.2371 PRESSURE: 2644000 -206.49 -118.085 241.474 -118.086 -37.5941 102.316 241.475 102.315 62.9484 GPRESSURE: 2644000 -146.756 -110.619 201.163 -133.648 17.4443 84.0969 279.574 101.906 33.8241 PRESSAVG: 2644000 -0.769893 -14.2467 -3.08539 -14.2467 -3.51989 18.342 -3.08539 18.342 3.79422 GPRESSAVG: 2644000 -0.792366 -13.9596 -3.16667 -14.5158 -3.6247 18.1363 -2.90554 18.4593 4.01787 TIMING: 2644000 CPU: 6904.72, 0.00257441/step Wall: 6904.72, 0.00257441/step, 5.26037 hours remaining, 207.140625 MB of memory in use. ENERGY: 2644000 609.0338 1828.0227 1743.6204 96.2761 -212458.9567 18226.7200 0.0000 0.0000 34285.8922 -155669.3916 297.3450 -189955.2838 -155583.0855 298.8197 -60.3786 -31.8291 563409.0474 -0.1652 -0.1331 LDB: ============= START OF LOAD BALANCING ============== 6908.64 LDB: ============== END OF LOAD BALANCING =============== 6908.64 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6908.64 LDB: ============= START OF LOAD BALANCING ============== 6908.9 LDB: Largest compute 5839 load 0.023570 is 19.7% of average load 0.119753 LDB: Average compute 0.001331 is 1.1% of average load 0.119753 LDB: TIME 6908.9 LOAD: AVG 0.119753 MAX 0.161951 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.16 MB LDB: TIME 6908.9 LOAD: AVG 0.119753 MAX 0.161951 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.363 MB LDB: TIME 6908.9 LOAD: AVG 0.119753 MAX 0.161951 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.363 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6908.91 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6908.91 PRESSURE: 2645000 -172.706 -75.6435 114.19 -75.6439 -68.5101 -56.2208 114.19 -56.2204 -3.98501 GPRESSURE: 2645000 -158.675 -21.0817 146.287 -118.618 -38.5284 -108.68 90.7477 -1.86283 50.1831 PRESSAVG: 2645000 22.3389 -35.9812 0.925936 -35.9812 22.6773 -20.5015 0.925963 -20.5016 -43.7098 GPRESSAVG: 2645000 22.4126 -36.5925 0.615828 -35.8556 22.7721 -19.8857 1.00254 -20.6632 -43.911 TIMING: 2645000 CPU: 6907.3, 0.00258318/step Wall: 6907.3, 0.00258318/step, 5.27758 hours remaining, 207.492188 MB of memory in use. ENERGY: 2645000 596.0970 1773.4408 1717.8902 120.4122 -212608.6879 18255.4855 0.0000 0.0000 34298.2649 -155847.0973 297.4523 -190145.3623 -155752.0168 297.4608 -81.7338 -49.0067 561579.2288 0.4355 0.4246 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2645000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2645000 WRITING COORDINATES TO RESTART FILE AT STEP 2645000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2645000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2646000 -256.745 121.794 173.16 121.794 -56.2645 60.2492 173.16 60.2486 -65.4114 GPRESSURE: 2646000 -221.744 84.2269 148.506 135.2 -25.8803 89.2188 150.51 106.714 -32.2311 PRESSAVG: 2646000 26.3189 14.2797 13.2989 14.2797 36.2429 0.133345 13.2989 0.133404 -47.908 GPRESSAVG: 2646000 26.055 14.7086 13.4668 14.1406 36.2601 -0.240523 13.4227 0.0969493 -47.9285 TIMING: 2646000 CPU: 6912.62, 0.00532149/step Wall: 6912.62, 0.00532149/step, 10.8706 hours remaining, 208.023438 MB of memory in use. ENERGY: 2646000 606.4572 1798.9567 1707.2275 91.7502 -212194.7308 18164.3941 0.0000 0.0000 34571.0675 -155254.8776 299.8182 -189825.9452 -155159.2762 298.6466 -126.1402 -93.2853 562912.4285 4.8846 4.7955 PRESSURE: 2647000 -41.9762 159.702 58.0274 159.701 -60.5072 79.2048 58.0265 79.2039 -144.96 GPRESSURE: 2647000 -35.9756 164.679 111.491 159.793 7.42248 67.2913 66.4642 81.0328 -118.496 PRESSAVG: 2647000 -22.1634 1.70579 2.48274 1.70581 42.9462 35.6776 2.48273 35.6776 -8.4134 GPRESSAVG: 2647000 -22.0114 1.10174 2.80905 2.02322 42.6723 35.7008 1.88307 35.7721 -8.29092 TIMING: 2647000 CPU: 6915.19, 0.00256554/step Wall: 6915.19, 0.00256554/step, 5.24012 hours remaining, 208.023438 MB of memory in use. ENERGY: 2647000 605.6130 1821.4077 1707.6467 99.1251 -211797.0349 18032.8699 0.0000 0.0000 34754.7547 -154775.6178 301.4113 -189530.3725 -154676.9268 300.2781 -82.4811 -49.0164 563313.7908 4.1232 4.1233 PRESSURE: 2648000 -117.321 -92.0309 -59.2835 -92.0322 -93.9569 -31.735 -59.2838 -31.7349 -216.244 GPRESSURE: 2648000 -74.937 -100.024 -82.0953 -102.446 -77.0161 50.633 -72.9472 -7.70501 -171.331 PRESSAVG: 2648000 8.11579 21.6588 -0.716478 21.6588 4.98088 0.780465 -0.716534 0.780533 -5.51916 GPRESSAVG: 2648000 7.9583 22.1497 -0.557523 21.4854 4.91073 1.14877 -0.376392 0.618307 -5.34265 TIMING: 2648000 CPU: 6917.75, 0.00256352/step Wall: 6917.75, 0.00256352/step, 5.23527 hours remaining, 208.023438 MB of memory in use. ENERGY: 2648000 580.9020 1817.9769 1700.7497 95.9734 -211846.1854 18113.4937 0.0000 0.0000 34567.2520 -154969.8377 299.7851 -189537.0898 -154873.5584 300.5622 -142.5075 -107.7614 564012.1198 2.5258 2.5088 LDB: ============= START OF LOAD BALANCING ============== 6921.67 LDB: ============== END OF LOAD BALANCING =============== 6921.67 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6921.68 LDB: ============= START OF LOAD BALANCING ============== 6921.93 LDB: Largest compute 5839 load 0.024496 is 20.5% of average load 0.119672 LDB: Average compute 0.001340 is 1.1% of average load 0.119672 LDB: TIME 6921.94 LOAD: AVG 0.119672 MAX 0.161945 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.414 MB LDB: TIME 6921.94 LOAD: AVG 0.119672 MAX 0.161945 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.559 MB LDB: TIME 6921.94 LOAD: AVG 0.119672 MAX 0.161945 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.559 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6921.94 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6921.94 PRESSURE: 2649000 2.96754 -54.9215 -75.7771 -54.9218 -190.589 27.8425 -75.7765 27.8433 170.694 GPRESSURE: 2649000 57.4319 -65.1334 -130.561 -22.6907 -182.313 -13.5879 -44.7112 13.3205 210.069 PRESSAVG: 2649000 25.8237 6.50283 -11.1736 6.50281 -37.4052 -9.29989 -11.1736 -9.29992 5.57835 GPRESSAVG: 2649000 26.1174 6.08775 -11.6071 6.92266 -37.4356 -9.87945 -11.3236 -9.59188 5.28697 TIMING: 2649000 CPU: 6920.33, 0.00257899/step Wall: 6920.33, 0.00257899/step, 5.26615 hours remaining, 206.933594 MB of memory in use. ENERGY: 2649000 627.6276 1825.2803 1700.6608 112.6065 -212121.2119 18258.8459 0.0000 0.0000 34401.9038 -155194.2870 298.3512 -189596.1908 -155108.7255 299.7638 -5.6425 28.3960 561919.1101 -2.0010 -2.0104 PRESSURE: 2650000 -23.695 49.849 65.0765 49.85 52.1127 6.03684 65.0766 6.03628 -97.7354 GPRESSURE: 2650000 34.1365 5.77503 -6.08732 56.6538 104.138 -6.25576 171.43 -41.238 -97.6407 PRESSAVG: 2650000 -6.24699 18.6019 -12.8281 18.6019 -23.4042 -21.1781 -12.8281 -21.178 33.6639 GPRESSAVG: 2650000 -6.42599 19.0903 -12.9573 18.3744 -23.3162 -20.9894 -12.9134 -21.1266 33.6944 TIMING: 2650000 CPU: 6922.9, 0.00257146/step Wall: 6922.9, 0.00257146/step, 5.25007 hours remaining, 206.933594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2650000 608.8812 1763.6444 1737.1936 102.0186 -212269.6573 18356.8338 0.0000 0.0000 34709.2307 -154991.8551 301.0164 -189701.0858 -154898.0220 300.4817 -23.1059 13.5448 562902.7555 1.3376 1.3174 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2650000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2650000 WRITING COORDINATES TO RESTART FILE AT STEP 2650000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2650000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2651000 94.1603 -3.04425 58.5381 -3.04558 118.139 75.4926 58.5362 75.493 136.96 GPRESSURE: 2651000 112.371 -43.2157 -2.09152 17.6195 150 84.7637 78.0026 77.4017 182.801 PRESSAVG: 2651000 -7.3011 11.1144 10.8345 11.1144 12.7248 -5.18912 10.8344 -5.18914 6.90159 GPRESSAVG: 2651000 -7.31829 11.0074 11.121 10.7674 12.8685 -5.22792 10.7878 -4.88564 6.73076 TIMING: 2651000 CPU: 6925.91, 0.00301085/step Wall: 6925.91, 0.00301085/step, 6.14632 hours remaining, 207.058594 MB of memory in use. ENERGY: 2651000 559.6458 1766.7155 1718.1381 92.0740 -212363.1632 18278.3042 0.0000 0.0000 34642.9541 -155305.3315 300.4417 -189948.2856 -155217.9269 300.1448 116.4195 148.3904 561587.1632 4.1084 4.0937 PRESSURE: 2652000 2.9189 -97.8471 -79.6709 -97.8473 -17.6903 6.79509 -79.6718 6.79528 -53.6307 GPRESSURE: 2652000 38.0613 -45.871 -7.80002 -93.1065 38.8744 -138.619 -56.1924 25.617 -49.5341 PRESSAVG: 2652000 7.30007 -21.856 -20.3728 -21.856 16.6827 38.5204 -20.3728 38.5204 -10.6702 GPRESSAVG: 2652000 7.46714 -21.6304 -20.2814 -21.6874 16.5041 38.6018 -20.4983 38.4766 -10.5544 TIMING: 2652000 CPU: 6928.47, 0.00256227/step Wall: 6928.47, 0.00256227/step, 5.22987 hours remaining, 207.058594 MB of memory in use. ENERGY: 2652000 593.9610 1720.0001 1737.7221 102.0984 -211911.9818 18102.7422 0.0000 0.0000 34448.7015 -155206.7566 298.7570 -189655.4582 -155104.5887 299.0330 -22.8007 9.1339 561667.3443 4.4375 4.4723 LDB: ============= START OF LOAD BALANCING ============== 6932.4 LDB: ============== END OF LOAD BALANCING =============== 6932.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6932.4 LDB: ============= START OF LOAD BALANCING ============== 6932.66 LDB: Largest compute 5839 load 0.024757 is 20.7% of average load 0.119630 LDB: Average compute 0.001348 is 1.1% of average load 0.119630 LDB: TIME 6932.66 LOAD: AVG 0.11963 MAX 0.162753 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.574 MB LDB: TIME 6932.66 LOAD: AVG 0.11963 MAX 0.162753 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.777 MB LDB: TIME 6932.66 LOAD: AVG 0.11963 MAX 0.162753 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.777 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6932.66 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6932.67 PRESSURE: 2653000 -26.6672 -129.098 -17.0171 -129.098 176.342 115.839 -17.0178 115.836 393.919 GPRESSURE: 2653000 3.39331 -87.9732 -16.8462 -185.259 214.173 75.7069 -42.7587 224.031 435.131 PRESSAVG: 2653000 10.2904 -30.1624 8.83202 -30.1624 1.94354 34.8523 8.83202 34.8522 4.42278 GPRESSAVG: 2653000 10.3001 -30.1367 8.24481 -29.6741 1.91813 34.8102 8.9734 34.9305 4.26422 TIMING: 2653000 CPU: 6931.06, 0.00258519/step Wall: 6931.06, 0.00258519/step, 5.27595 hours remaining, 206.218750 MB of memory in use. ENERGY: 2653000 624.8289 1796.9575 1703.3162 97.9128 -212918.4725 18614.5381 0.0000 0.0000 34797.7737 -155283.1453 301.7843 -190080.9191 -155185.9750 299.6331 181.1980 217.5656 560224.5773 5.5522 5.4942 PRESSURE: 2654000 38.4072 -37.4012 -140.029 -37.402 113.207 -55.6479 -140.029 -55.6487 136.085 GPRESSURE: 2654000 87.9573 -75.0599 -166.564 -33.8803 81.0503 -35.2745 -116.096 -77.6215 227.09 PRESSAVG: 2654000 -24.4247 -34.8468 -13.1821 -34.8468 17.5515 3.70203 -13.1821 3.702 13.6424 GPRESSAVG: 2654000 -24.6299 -35.1577 -12.9155 -35.0394 17.4599 3.85343 -13.7032 3.69563 13.6196 TIMING: 2654000 CPU: 6933.62, 0.00256651/step Wall: 6933.62, 0.00256651/step, 5.23711 hours remaining, 206.566406 MB of memory in use. ENERGY: 2654000 617.0881 1794.8501 1714.7831 105.7447 -212734.7962 18470.1685 0.0000 0.0000 34790.7895 -155241.3721 301.7238 -190032.1616 -155157.4156 299.3096 95.8997 132.0325 561359.3075 2.2564 2.1499 PRESSURE: 2655000 -100.497 -155.99 125.694 -155.99 -45.8173 -280.195 125.695 -280.193 -46.1406 GPRESSURE: 2655000 -51.1895 -130.512 128.963 -190.688 -33.5223 -299.381 135.833 -262.635 7.54162 PRESSAVG: 2655000 -20.4112 -19.1931 -10.1179 -19.1931 1.12142 16.563 -10.1179 16.563 15.3578 GPRESSAVG: 2655000 -20.2427 -19.3529 -9.79081 -18.9304 1.10973 16.1857 -9.75522 16.5975 15.0808 TIMING: 2655000 CPU: 6936.19, 0.00256882/step Wall: 6936.19, 0.00256882/step, 5.24112 hours remaining, 206.566406 MB of memory in use. ENERGY: 2655000 628.0805 1754.3934 1718.2913 102.5563 -211939.7908 18052.3282 0.0000 0.0000 34407.4401 -155276.7011 298.3992 -189684.1412 -155184.1023 300.0237 -64.1517 -25.7234 562455.1089 -1.3107 -1.3507 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2655000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2655000 WRITING COORDINATES TO RESTART FILE AT STEP 2655000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2655000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2656000 3.15692 88.1205 130.972 88.1205 98.513 58.3697 130.972 58.3695 18.9894 GPRESSURE: 2656000 21.7305 89.6672 147.896 123.433 170.625 34.9416 113.149 35.8427 32.4248 PRESSAVG: 2656000 2.84784 3.0191 3.33858 3.0191 10.5415 -0.862758 3.33861 -0.862754 1.48521 GPRESSAVG: 2656000 2.79153 3.294 2.89432 2.8106 10.3654 -0.84763 3.28029 -1.31728 1.51482 TIMING: 2656000 CPU: 6938.78, 0.00258625/step Wall: 6938.78, 0.00258625/step, 5.27595 hours remaining, 206.566406 MB of memory in use. ENERGY: 2656000 583.9260 1823.6189 1710.1282 105.7908 -212196.5526 18203.3224 0.0000 0.0000 34427.7106 -155342.0558 298.5750 -189769.7664 -155245.9449 299.5144 40.2197 74.9268 562135.8897 4.9582 4.8906 LDB: ============= START OF LOAD BALANCING ============== 6942.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 6942.7 LDB: =============== DONE WITH MIGRATION ================ 6942.71 LDB: ============= START OF LOAD BALANCING ============== 6942.96 LDB: Largest compute 5839 load 0.022974 is 19.2% of average load 0.119702 LDB: Average compute 0.001347 is 1.1% of average load 0.119702 LDB: TIME 6942.97 LOAD: AVG 0.119702 MAX 0.163062 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.672 MB LDB: TIME 6942.97 LOAD: AVG 0.119702 MAX 0.163062 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.746 MB LDB: TIME 6942.97 LOAD: AVG 0.119702 MAX 0.163062 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.746 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6942.97 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6942.97 PRESSURE: 2657000 -144.555 -141.488 137.764 -141.488 156.602 153.54 137.765 153.543 133.253 GPRESSURE: 2657000 -114.429 -81.1979 167.273 -93.2768 163.542 138.151 152.136 168.486 197.045 PRESSAVG: 2657000 -30.2045 -8.52115 -4.61521 -8.52117 10.0484 18.5114 -4.61516 18.5115 6.44591 GPRESSAVG: 2657000 -30.0346 -8.54398 -4.07169 -8.43936 9.99613 18.7072 -4.56709 18.1838 6.474 TIMING: 2657000 CPU: 6941.36, 0.00257667/step Wall: 6941.36, 0.00257667/step, 5.2557 hours remaining, 208.472656 MB of memory in use. ENERGY: 2657000 581.0769 1756.2246 1714.5875 110.5078 -212595.4765 18382.8197 0.0000 0.0000 34198.0778 -155852.1823 296.5835 -190050.2601 -155759.9818 298.7074 48.4334 82.0529 562365.3245 -4.5701 -4.5215 PRESSURE: 2658000 151.11 -54.5872 -93.3723 -54.5871 -157.542 38.2222 -93.3726 38.2217 42.0719 GPRESSURE: 2658000 189.297 -43.5152 -186.638 -28.2176 -67.4886 4.19381 -91.238 68.1917 12.6828 PRESSAVG: 2658000 7.9782 -20.0487 -22.2625 -20.0487 -8.31588 -11.0747 -22.2626 -11.0747 0.120916 GPRESSAVG: 2658000 8.14882 -20.3117 -22.6782 -20.1809 -8.24003 -10.8121 -22.4345 -11.1444 0.0158153 TIMING: 2658000 CPU: 6943.92, 0.00256437/step Wall: 6943.92, 0.00256437/step, 5.22989 hours remaining, 208.726562 MB of memory in use. ENERGY: 2658000 593.1612 1789.2803 1722.3531 101.1458 -212552.4734 18362.1249 0.0000 0.0000 34586.4087 -155397.9994 299.9513 -189984.4081 -155302.4062 298.7446 11.8799 44.8305 560987.1973 -0.0723 -0.0251 PRESSURE: 2659000 84.247 5.02925 55.9437 5.02861 -19.8466 97.0593 55.943 97.0583 -188.44 GPRESSURE: 2659000 122.466 -60.8238 -83.6885 14.4245 -2.22991 72.8036 72.8097 42.2901 -159.977 PRESSAVG: 2659000 21.0099 -35.5143 12.9091 -35.5143 -5.47582 -1.87139 12.9091 -1.87142 -2.50411 GPRESSAVG: 2659000 21.0742 -35.8369 12.6552 -35.4882 -5.46725 -1.78277 12.9569 -1.57389 -2.50607 TIMING: 2659000 CPU: 6946.48, 0.00256148/step Wall: 6946.48, 0.00256148/step, 5.22329 hours remaining, 208.726562 MB of memory in use. ENERGY: 2659000 598.3175 1822.1661 1744.0372 110.5575 -211988.9576 18221.0409 0.0000 0.0000 34596.0290 -154896.8093 300.0347 -189492.8384 -154800.9025 300.3433 -41.3467 -13.2468 562460.0319 4.3433 4.3670 PRESSURE: 2660000 -9.19196 25.2578 -142.169 25.2575 -18.1322 53.3495 -142.168 53.3495 -78.6563 GPRESSURE: 2660000 19.643 -25.4487 -179.898 22.5444 115.708 97.9769 -121.187 37.8938 -139.978 PRESSAVG: 2660000 13.4651 2.10444 20.8015 2.10445 -25.7136 18.1152 20.8015 18.1152 43.7192 GPRESSAVG: 2660000 13.524 2.86441 20.7816 1.8817 -25.7648 18.0396 21.0043 17.854 43.8296 TIMING: 2660000 CPU: 6949.05, 0.00257243/step Wall: 6949.05, 0.00257243/step, 5.2449 hours remaining, 208.726562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2660000 597.0877 1778.6906 1722.4153 89.7177 -212446.0338 18348.9069 0.0000 0.0000 34384.3539 -155524.8619 298.1989 -189909.2157 -155430.3613 300.0115 -35.3268 -1.5425 561924.5976 10.4902 10.5296 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2660000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2660000 WRITING COORDINATES TO RESTART FILE AT STEP 2660000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2660000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 6953 LDB: ============== END OF LOAD BALANCING =============== 6953 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6953 LDB: ============= START OF LOAD BALANCING ============== 6953.26 LDB: Largest compute 5839 load 0.024044 is 20.1% of average load 0.119684 LDB: Average compute 0.001340 is 1.1% of average load 0.119684 LDB: TIME 6953.26 LOAD: AVG 0.119684 MAX 0.166067 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.73 MB LDB: TIME 6953.26 LOAD: AVG 0.119684 MAX 0.166067 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.805 MB LDB: TIME 6953.26 LOAD: AVG 0.119684 MAX 0.166067 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.805 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6953.26 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6953.27 PRESSURE: 2661000 -221.192 121.401 7.85472 121.401 -201.972 -25.6722 7.85315 -25.6723 40.3726 GPRESSURE: 2661000 -181.212 193.607 -12.9648 50.7323 -167.458 -32.1339 42.5978 -63.9308 53.7146 PRESSAVG: 2661000 -10.9394 -31.621 -1.36051 -31.621 10.3301 14.7495 -1.3605 14.7495 15.0828 GPRESSAVG: 2661000 -10.8438 -32.2404 -1.47341 -31.5635 10.4798 14.7784 -1.31374 14.865 14.9517 TIMING: 2661000 CPU: 6951.66, 0.00260137/step Wall: 6951.66, 0.00260137/step, 5.30318 hours remaining, 207.441406 MB of memory in use. ENERGY: 2661000 622.0342 1802.5781 1716.3297 100.4804 -212200.4666 18110.8674 0.0000 0.0000 34363.7966 -155484.3803 298.0207 -189848.1769 -155394.7635 298.9378 -127.5970 -98.3186 561814.9889 4.8245 4.8626 PRESSURE: 2662000 -101.397 45.4233 23.9885 45.4245 -183.606 23.186 23.9875 23.185 70.662 GPRESSURE: 2662000 -70.2169 35.9157 11.6277 -3.01403 -116.483 42.1347 2.32577 -35.431 80.3429 PRESSAVG: 2662000 1.08965 -13.7228 11.9747 -13.7228 12.5129 4.7456 11.9747 4.74564 -18.33 GPRESSAVG: 2662000 1.09752 -13.2256 12.2222 -14.0175 12.6396 4.68616 12.1903 4.50185 -18.3777 TIMING: 2662000 CPU: 6954.23, 0.00256902/step Wall: 6954.23, 0.00256902/step, 5.23652 hours remaining, 207.441406 MB of memory in use. ENERGY: 2662000 612.4114 1799.6126 1747.0111 97.6616 -212059.1080 17897.2423 0.0000 0.0000 34542.4605 -155362.7086 299.5701 -189905.1691 -155271.5284 299.1307 -71.4471 -35.4523 560551.6556 -1.5758 -1.5469 PRESSURE: 2663000 -214.049 -147.085 -144.081 -147.086 -235.294 47.9173 -144.08 47.9183 -293.007 GPRESSURE: 2663000 -194.641 -55.8531 -240.706 -250.256 -214.543 68.9003 -13.6238 70.6684 -236.412 PRESSAVG: 2663000 16.0903 -17.5037 -40.9676 -17.5037 -4.74613 0.648151 -40.9675 0.648137 -6.42598 GPRESSAVG: 2663000 16.0484 -17.9574 -41.2381 -17.1006 -4.88721 0.601101 -41.3619 1.06055 -6.47007 TIMING: 2663000 CPU: 6956.79, 0.00256769/step Wall: 6956.79, 0.00256769/step, 5.23309 hours remaining, 207.792969 MB of memory in use. ENERGY: 2663000 632.6923 1785.8685 1714.8181 106.9493 -212039.9244 17955.1242 0.0000 0.0000 34341.8247 -155502.6473 297.8301 -189844.4720 -155415.5243 299.4310 -247.4499 -215.1987 562274.7675 1.6394 1.5637 PRESSURE: 2664000 122.641 -85.7228 94.8065 -85.722 -103.187 -60.6763 94.8057 -60.6756 -103.893 GPRESSURE: 2664000 175.886 -131.784 45.3447 -22.9181 -95.8119 -258.963 88.9167 22.1474 -47.9191 PRESSAVG: 2664000 31.0574 2.12313 -35.3185 2.12316 -32.4901 -6.34324 -35.3185 -6.34326 7.37329 GPRESSAVG: 2664000 31.1629 2.25925 -35.4182 2.05923 -32.6728 -6.46955 -35.4202 -6.49301 7.34996 TIMING: 2664000 CPU: 6959.36, 0.00256571/step Wall: 6959.36, 0.00256571/step, 5.22835 hours remaining, 207.792969 MB of memory in use. ENERGY: 2664000 548.8160 1792.4030 1726.2105 109.2537 -212263.1437 18172.1830 0.0000 0.0000 34582.6361 -155331.6415 299.9186 -189914.2776 -155234.2778 299.8636 -28.1463 10.7182 560586.2681 1.9802 1.9467 LDB: ============= START OF LOAD BALANCING ============== 6963.28 LDB: ============== END OF LOAD BALANCING =============== 6963.28 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6963.28 LDB: ============= START OF LOAD BALANCING ============== 6963.54 LDB: Largest compute 5839 load 0.022288 is 18.6% of average load 0.119732 LDB: Average compute 0.001339 is 1.1% of average load 0.119732 LDB: TIME 6963.55 LOAD: AVG 0.119732 MAX 0.163698 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.977 MB LDB: TIME 6963.55 LOAD: AVG 0.119732 MAX 0.163698 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.18 MB LDB: TIME 6963.55 LOAD: AVG 0.119732 MAX 0.163698 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.18 MB LDB: ============== END OF LOAD BALANCING =============== 6963.55 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6963.55 PRESSURE: 2665000 -303.877 -3.81273 -117.928 -3.81337 90.0175 -160.799 -117.927 -160.799 241.222 GPRESSURE: 2665000 -333.229 -8.49542 -137.958 -28.042 128.443 -155.233 -98.776 -93.149 333.103 PRESSAVG: 2665000 -3.295 -10.1755 29.7575 -10.1755 11.1542 38.1291 29.7575 38.1291 -16.7507 GPRESSAVG: 2665000 -3.28809 -10.3775 29.9334 -9.98476 10.9142 38.048 29.8874 38.2294 -16.547 TIMING: 2665000 CPU: 6961.94, 0.00258502/step Wall: 6961.94, 0.00258502/step, 5.26697 hours remaining, 207.500000 MB of memory in use. ENERGY: 2665000 620.3033 1736.1723 1725.8017 98.2632 -212265.9031 18271.7698 0.0000 0.0000 34553.0875 -155260.5054 299.6623 -189813.5929 -155167.1722 299.9110 9.1209 42.7722 561930.8116 -2.9638 -2.9736 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2665000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2665000 WRITING COORDINATES TO RESTART FILE AT STEP 2665000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2665000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2666000 -88.8286 -2.96693 -90.577 -2.96805 -260.794 47.2041 -90.5764 47.2041 -73.7812 GPRESSURE: 2666000 -91.3247 21.6902 -82.0691 53.2937 -210.763 179.858 -92.2788 11.2558 -15.3074 PRESSAVG: 2666000 -12.0733 -2.92494 -7.62567 -2.92494 -22.2263 1.45043 -7.62567 1.45042 7.50939 GPRESSAVG: 2666000 -12.0598 -2.59848 -7.96793 -3.41847 -21.9648 1.63468 -7.52881 1.64453 7.32256 TIMING: 2666000 CPU: 6964.61, 0.00266815/step Wall: 6964.61, 0.00266815/step, 5.43561 hours remaining, 207.500000 MB of memory in use. ENERGY: 2666000 599.0432 1856.5595 1716.7726 105.9419 -212386.6200 18171.2364 0.0000 0.0000 34563.9657 -155373.1007 299.7566 -189937.0665 -155281.1801 299.3464 -141.1346 -105.7983 561676.9604 -8.9301 -8.9007 PRESSURE: 2667000 -252.85 -123.398 56.8546 -123.396 -284.22 100.86 56.8542 100.86 -404.261 GPRESSURE: 2667000 -193.366 -139.124 -8.84193 -177.511 -270.399 133.889 67.8107 116.601 -395.364 PRESSAVG: 2667000 15.415 -18.4191 -5.40343 -18.4192 -22.9753 11.0028 -5.40344 11.0028 3.58334 GPRESSAVG: 2667000 15.2765 -18.6084 -5.29504 -18.4932 -23.0793 10.6638 -5.71433 10.9962 3.73771 TIMING: 2667000 CPU: 6967.18, 0.00256796/step Wall: 6967.18, 0.00256796/step, 5.23079 hours remaining, 207.500000 MB of memory in use. ENERGY: 2667000 576.6038 1795.5065 1722.1980 99.3425 -211767.3398 17830.4444 0.0000 0.0000 34398.7638 -155344.4808 298.3239 -189743.2445 -155259.8896 299.0578 -313.7769 -286.3761 563408.0759 -1.3257 -1.3550 PRESSURE: 2668000 129.296 167.865 -88.8077 167.865 -316.233 97.4209 -88.8094 97.4216 -48.196 GPRESSURE: 2668000 121.758 170.034 -77.9132 47.6851 -221.48 87.3189 -179.068 80.3088 -36.3103 PRESSAVG: 2668000 29.1836 16.3192 0.0977353 16.3192 25.7263 0.134292 0.0977402 0.134311 -55.4262 GPRESSAVG: 2668000 29.5768 15.8588 0.399719 16.9241 25.5484 0.104402 0.283257 -0.0427627 -55.564 TIMING: 2668000 CPU: 6969.74, 0.00256112/step Wall: 6969.74, 0.00256112/step, 5.21616 hours remaining, 207.542969 MB of memory in use. ENERGY: 2668000 618.2513 1790.2117 1707.6112 97.8219 -212310.9719 18331.0974 0.0000 0.0000 34408.1666 -155357.8119 298.4055 -189765.9785 -155259.0943 298.8596 -78.3775 -45.3439 563114.6842 -0.1721 -0.1463 LDB: ============= START OF LOAD BALANCING ============== 6973.67 LDB: ============== END OF LOAD BALANCING =============== 6973.67 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6973.67 LDB: ============= START OF LOAD BALANCING ============== 6973.92 LDB: Largest compute 5839 load 0.023696 is 19.8% of average load 0.119703 LDB: Average compute 0.001339 is 1.1% of average load 0.119703 LDB: TIME 6973.93 LOAD: AVG 0.119703 MAX 0.163798 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.879 MB LDB: TIME 6973.93 LOAD: AVG 0.119703 MAX 0.163798 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.117 MB LDB: TIME 6973.93 LOAD: AVG 0.119703 MAX 0.163798 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.117 MB LDB: ============== END OF LOAD BALANCING =============== 6973.93 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6973.93 PRESSURE: 2669000 153.457 -45.1988 -35.8835 -45.1991 202.65 -66.0514 -35.8831 -66.0509 9.64631 GPRESSURE: 2669000 184.337 -139.304 62.7308 8.18821 212.725 -89.9142 -39.0955 -58.7507 74.6305 PRESSAVG: 2669000 -14.5719 5.11071 10.8335 5.11069 -1.53636 7.80733 10.8335 7.80737 7.73634 GPRESSAVG: 2669000 -14.7244 5.66919 11.0071 4.7858 -1.28049 7.96678 10.9566 7.96148 7.77876 TIMING: 2669000 CPU: 6972.32, 0.00258379/step Wall: 6972.32, 0.00258379/step, 5.2616 hours remaining, 207.992188 MB of memory in use. ENERGY: 2669000 623.3672 1759.0810 1709.3910 109.1522 -212509.4790 18364.6402 0.0000 0.0000 34733.0528 -155210.7946 301.2230 -189943.8474 -155112.4522 299.7498 121.9177 157.2308 561638.0859 -2.7907 -2.7420 PRESSURE: 2670000 182.461 70.6073 128.197 70.6072 34.5124 88.7887 128.197 88.7895 -73.0972 GPRESSURE: 2670000 233.392 38.5479 101.948 96.5978 60.1466 14.5594 118.111 106.363 -40.4205 PRESSAVG: 2670000 -9.81056 -3.66686 -9.05995 -3.66685 35.3657 -13.9904 -9.05997 -13.9904 -30.2732 GPRESSAVG: 2670000 -9.91586 -4.02742 -9.37181 -3.73834 35.0816 -14.3196 -9.29141 -14.2043 -30.0921 TIMING: 2670000 CPU: 6974.91, 0.00258155/step Wall: 6974.91, 0.00258155/step, 5.25632 hours remaining, 208.234375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2670000 641.1169 1787.0013 1730.5111 112.2818 -212677.0696 18566.6979 0.0000 0.0000 34590.8644 -155248.5962 299.9899 -189839.4606 -155154.3272 300.0391 47.9587 84.3727 561352.7259 -1.5727 -1.6421 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2670000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2670000 WRITING COORDINATES TO RESTART FILE AT STEP 2670000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2670000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2671000 79.5315 79.9469 49.3301 79.9466 -155.168 -64.7923 49.3294 -64.7923 149.935 GPRESSURE: 2671000 92.8275 74.1087 123.71 63.749 -129.536 -72.2814 105.583 2.68535 209.615 PRESSAVG: 2671000 2.01235 22.3139 17.6067 22.3139 -7.07893 -3.51804 17.6067 -3.51805 1.21184 GPRESSAVG: 2671000 1.87568 22.4066 17.6804 22.2348 -6.9824 -3.07234 17.9648 -3.60541 0.94047 TIMING: 2671000 CPU: 6977.54, 0.00262905/step Wall: 6977.54, 0.00262905/step, 5.3523 hours remaining, 208.390625 MB of memory in use. ENERGY: 2671000 598.1514 1721.6275 1735.4796 103.1832 -212205.4863 18324.4806 0.0000 0.0000 34610.1493 -155112.4148 300.1572 -189722.5641 -155022.2902 299.5707 24.7663 57.6353 562058.1676 -1.2849 -1.3888 PRESSURE: 2672000 -179.899 -131.512 98.5928 -131.512 -38.5827 146.72 98.5921 146.721 -58.1861 GPRESSURE: 2672000 -133.72 -62.2144 77.5209 -182.209 62.4966 181.184 53.5869 185.692 -111.807 PRESSAVG: 2672000 23.5528 -15.5468 17.5136 -15.5468 -36.4056 4.16647 17.5136 4.16648 22.7844 GPRESSAVG: 2672000 23.516 -15.5493 17.9857 -15.4946 -36.7055 4.22567 17.0193 3.93564 22.667 TIMING: 2672000 CPU: 6980.11, 0.00257156/step Wall: 6980.11, 0.00257156/step, 5.23455 hours remaining, 208.390625 MB of memory in use. ENERGY: 2672000 617.4973 1781.3645 1723.5268 95.7197 -211966.8518 17983.4199 0.0000 0.0000 34639.6151 -155125.7085 300.4127 -189765.3236 -155031.6320 299.9430 -92.2225 -61.0103 561679.3804 3.3105 3.1592 LDB: ============= START OF LOAD BALANCING ============== 6984.03 LDB: ============== END OF LOAD BALANCING =============== 6984.03 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6984.03 LDB: ============= START OF LOAD BALANCING ============== 6984.29 LDB: Largest compute 5839 load 0.023963 is 20.0% of average load 0.119686 LDB: Average compute 0.001341 is 1.1% of average load 0.119686 LDB: TIME 6984.29 LOAD: AVG 0.119686 MAX 0.163893 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.465 MB LDB: TIME 6984.29 LOAD: AVG 0.119686 MAX 0.163893 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.539 MB LDB: TIME 6984.29 LOAD: AVG 0.119686 MAX 0.163893 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.539 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6984.29 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6984.3 PRESSURE: 2673000 -53.4748 -46.977 20.9868 -46.9768 -39.3304 -97.0479 20.9864 -97.0483 -311.015 GPRESSURE: 2673000 -4.22075 -108.038 12.3809 -80.2008 -41.3955 -99.6192 111.665 -87.495 -262.733 PRESSAVG: 2673000 -15.0713 -38.5112 -5.38373 -38.5112 -2.6955 -21.6041 -5.38369 -21.6041 -0.331771 GPRESSAVG: 2673000 -15.1567 -38.4393 -5.75135 -38.5393 -2.09631 -21.6781 -5.50078 -21.458 -0.752238 TIMING: 2673000 CPU: 6982.69, 0.00258148/step Wall: 6982.69, 0.00258148/step, 5.25403 hours remaining, 208.281250 MB of memory in use. ENERGY: 2673000 599.7267 1798.0445 1684.6810 99.3907 -211897.5778 17934.2407 0.0000 0.0000 34650.1150 -155131.3792 300.5038 -189781.4942 -155036.8589 299.6011 -134.6066 -102.7829 562389.3833 -6.0328 -6.0017 PRESSURE: 2674000 7.37047 161.405 -63.5189 161.404 -151.217 15.477 -63.5194 15.4776 -219.359 GPRESSURE: 2674000 5.9697 149.381 14.5844 102.692 -114.057 44.5674 -0.617963 -4.04044 -151.521 PRESSAVG: 2674000 6.2125 -11.3393 -3.71064 -11.3393 18.7995 -18.6212 -3.7106 -18.6211 -37.7065 GPRESSAVG: 2674000 6.2575 -11.8386 -3.59916 -11.1518 18.5094 -18.6033 -3.31857 -18.1843 -37.3469 TIMING: 2674000 CPU: 6985.26, 0.00257448/step Wall: 6985.26, 0.00257448/step, 5.23907 hours remaining, 208.281250 MB of memory in use. ENERGY: 2674000 574.3579 1746.5966 1712.6221 102.6123 -212225.4781 18119.4032 0.0000 0.0000 34651.1589 -155318.7272 300.5128 -189969.8860 -155215.9381 298.9151 -121.0687 -86.5359 561631.0749 -4.2315 -4.1933 PRESSURE: 2675000 102.757 117.967 80.2688 117.968 -58.4945 -11.1668 80.2683 -11.1663 47.9538 GPRESSURE: 2675000 135.542 55.8822 23.0638 106.357 -66.9729 11.8175 78.0051 -9.2759 119.861 PRESSAVG: 2675000 3.75513 -5.46141 8.90393 -5.46143 -1.49801 -7.95404 8.90395 -7.95403 -0.300724 GPRESSAVG: 2675000 3.93736 -5.66286 8.6433 -4.79337 -1.47667 -8.22419 8.92196 -8.39477 -0.502261 TIMING: 2675000 CPU: 6987.83, 0.00257145/step Wall: 6987.83, 0.00257145/step, 5.23219 hours remaining, 208.281250 MB of memory in use. ENERGY: 2675000 538.8132 1838.1696 1726.3304 103.1811 -212360.9255 18142.9313 0.0000 0.0000 34475.7538 -155535.7462 298.9916 -190011.5000 -155450.7116 298.2742 30.7389 62.8101 561261.2745 0.6521 0.6528 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2675000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2675000 WRITING COORDINATES TO RESTART FILE AT STEP 2675000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2675000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2676000 -9.73765 -82.1643 41.1768 -82.1646 -45.0096 4.39415 41.1778 4.39654 -86.4727 GPRESSURE: 2676000 36.9447 -145.684 21.2012 13.13 -16.8006 53.8049 66.6471 12.6923 -76.4353 PRESSAVG: 2676000 19.5774 16.4882 -48.144 16.4882 -27.0032 -8.61834 -48.144 -8.61837 21.7864 GPRESSAVG: 2676000 19.5413 16.8547 -48.4842 16.2945 -27.1114 -8.23017 -48.0117 -8.31336 21.9402 TIMING: 2676000 CPU: 6990.42, 0.00258968/step Wall: 6990.42, 0.00258968/step, 5.26857 hours remaining, 208.406250 MB of memory in use. ENERGY: 2676000 582.0312 1801.9159 1731.8955 91.4517 -212573.2817 18233.4567 0.0000 0.0000 34362.7053 -155769.8254 298.0112 -190132.5308 -155676.4907 298.3321 -47.0733 -18.7637 562703.2492 4.7869 4.7900 LDB: ============= START OF LOAD BALANCING ============== 6994.35 LDB: ============== END OF LOAD BALANCING =============== 6994.35 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6994.35 LDB: ============= START OF LOAD BALANCING ============== 6994.61 LDB: Largest compute 5839 load 0.025224 is 21.1% of average load 0.119671 LDB: Average compute 0.001341 is 1.1% of average load 0.119671 LDB: TIME 6994.61 LOAD: AVG 0.119671 MAX 0.163052 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.762 MB LDB: TIME 6994.61 LOAD: AVG 0.119671 MAX 0.163052 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.762 MB LDB: TIME 6994.61 LOAD: AVG 0.119671 MAX 0.163052 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.762 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6994.61 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6994.62 PRESSURE: 2677000 -5.25691 -62.1651 -122.648 -62.1653 -13.617 -126.412 -122.648 -126.411 186.975 GPRESSURE: 2677000 16.3415 -63.0994 -138.453 -28.1724 29.3398 -76.8784 -88.7496 -191.69 223.242 PRESSAVG: 2677000 11.7625 32.6419 -1.29716 32.6419 -8.24964 -29.8806 -1.2972 -29.8806 11.1827 GPRESSAVG: 2677000 11.5982 32.3398 -1.13886 32.3185 -8.04901 -29.5695 -1.15776 -30.3292 11.3764 TIMING: 2677000 CPU: 6993.01, 0.00258673/step Wall: 6993.01, 0.00258673/step, 5.26184 hours remaining, 206.093750 MB of memory in use. ENERGY: 2677000 583.7781 1831.5290 1692.4831 99.8464 -212323.5987 18335.8629 0.0000 0.0000 34314.7032 -155465.3960 297.5949 -189780.0992 -155382.5597 298.5901 56.0338 89.6411 562310.9809 4.8985 4.9752 PRESSURE: 2678000 73.3646 118.302 96.6771 118.301 118.93 76.7498 96.6761 76.7507 115.087 GPRESSURE: 2678000 137.981 158.938 92.2675 75.2432 142.09 83.3567 69.51 65.0425 121.1 PRESSAVG: 2678000 24.41 19.7315 8.97726 19.7315 2.2733 4.43363 8.97726 4.43368 -15.2216 GPRESSAVG: 2678000 24.7964 20.1516 8.6887 19.7219 2.38756 4.20079 9.30246 4.58501 -15.5446 TIMING: 2678000 CPU: 6995.58, 0.00257117/step Wall: 6995.58, 0.00257117/step, 5.22948 hours remaining, 206.312500 MB of memory in use. ENERGY: 2678000 603.6336 1792.2612 1758.8496 94.3924 -212489.5370 18538.3366 0.0000 0.0000 34390.6283 -155311.4353 298.2534 -189702.0636 -155219.5245 299.2968 102.4606 133.7238 562711.6149 3.8206 3.8798 PRESSURE: 2679000 -4.89395 118.449 130.519 118.449 138.113 117.483 130.519 117.482 -1.30018 GPRESSURE: 2679000 66.5997 21.4488 124.126 159.842 182.809 70.0441 166.084 16.7951 -9.23903 PRESSAVG: 2679000 -14.4556 18.4592 22.5269 18.4592 21.8807 11.7907 22.5269 11.7907 4.55635 GPRESSAVG: 2679000 -14.5209 18.4207 23.1643 18.5132 21.7066 11.5808 21.9913 11.6408 4.5203 TIMING: 2679000 CPU: 6998.15, 0.00256608/step Wall: 6998.15, 0.00256608/step, 5.21842 hours remaining, 206.312500 MB of memory in use. ENERGY: 2679000 592.6697 1799.3860 1726.9941 96.2791 -212222.0498 18325.1353 0.0000 0.0000 34443.5155 -155238.0700 298.7120 -189681.5855 -155142.5237 299.4556 43.9729 80.0567 563697.7571 3.9938 3.9020 PRESSURE: 2680000 26.6123 59.4696 52.0973 59.4694 -39.6229 129.313 52.0972 129.314 17.8901 GPRESSURE: 2680000 61.9728 80.1035 69.7387 39.2941 21.8731 181.213 136.574 7.46079 26.2164 PRESSAVG: 2680000 31.6527 -5.40271 0.479841 -5.40272 -24.48 19.0301 0.47981 19.0301 10.3208 GPRESSAVG: 2680000 31.9358 -5.38692 0.0731941 -5.34704 -24.8089 19.1007 0.975396 18.6439 10.5603 TIMING: 2680000 CPU: 7000.72, 0.002572/step Wall: 7000.72, 0.002572/step, 5.22973 hours remaining, 206.312500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2680000 601.6532 1848.1417 1712.1701 93.1458 -211768.4573 17934.0620 0.0000 0.0000 34372.7818 -155206.5027 298.0986 -189579.2845 -155102.4744 299.3552 1.6265 36.6875 561492.8338 5.8312 5.8957 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2680000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2680000 WRITING COORDINATES TO RESTART FILE AT STEP 2680000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2680000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 7004.71 LDB: ============== END OF LOAD BALANCING =============== 7004.71 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7004.71 LDB: ============= START OF LOAD BALANCING ============== 7004.97 LDB: Largest compute 5839 load 0.023080 is 19.3% of average load 0.119695 LDB: Average compute 0.001342 is 1.1% of average load 0.119695 LDB: TIME 7004.97 LOAD: AVG 0.119695 MAX 0.164434 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.391 MB LDB: TIME 7004.97 LOAD: AVG 0.119695 MAX 0.164434 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.535 MB LDB: TIME 7004.97 LOAD: AVG 0.119695 MAX 0.164434 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.535 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7004.98 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7004.98 PRESSURE: 2681000 -31.8664 -6.06767 75.1946 -6.06767 -308.551 7.56953 75.1945 7.57012 163.707 GPRESSURE: 2681000 33.6437 -36.7269 94.7182 -94.0096 -303.457 61.257 138.619 -14.4311 184.102 PRESSAVG: 2681000 -9.57981 -28.6995 -30.202 -28.6995 -6.25036 18.5356 -30.2021 18.5356 25.085 GPRESSAVG: 2681000 -9.48954 -28.3518 -29.84 -29.4095 -6.33377 18.41 -30.4474 19.4034 24.8304 TIMING: 2681000 CPU: 7003.37, 0.00265321/step Wall: 7003.37, 0.00265321/step, 5.39411 hours remaining, 210.531250 MB of memory in use. ENERGY: 2681000 601.6123 1781.3112 1735.3689 95.3493 -212115.6787 18060.0460 0.0000 0.0000 34613.9100 -155228.0811 300.1898 -189841.9911 -155136.5517 299.3737 -58.9034 -28.5702 563671.5208 3.0850 3.0024 PRESSURE: 2682000 0.184598 97.4855 -110.326 97.4857 42.9539 196.533 -110.326 196.531 -23.6962 GPRESSURE: 2682000 56.6939 168.364 -114.64 39.1602 -7.31651 177.568 -72.1182 185.17 60.7847 PRESSAVG: 2682000 12.1558 -17.9736 -15.435 -17.9735 14.7626 26.2416 -15.435 26.2416 -11.2501 GPRESSAVG: 2682000 11.8779 -18.3051 -15.2018 -17.3997 14.9794 26.4496 -15.6579 25.792 -11.0165 TIMING: 2682000 CPU: 7005.94, 0.00256897/step Wall: 7005.94, 0.00256897/step, 5.22215 hours remaining, 210.707031 MB of memory in use. ENERGY: 2682000 591.7000 1798.5362 1738.7448 95.8954 -212305.8330 18336.0026 0.0000 0.0000 34479.7410 -155265.2130 299.0262 -189744.9539 -155175.7650 299.5171 6.4808 36.7207 562557.6455 5.2228 5.2803 PRESSURE: 2683000 81.2162 66.766 5.71386 66.7669 143.853 51.9457 5.71375 51.9471 51.3628 GPRESSURE: 2683000 150.019 -0.222498 -3.51606 45.7199 155.059 -14.5818 22.4729 59.2465 70.8142 PRESSAVG: 2683000 -9.40854 9.02153 -21.1312 9.02158 6.84501 -2.6946 -21.1312 -2.69462 6.43757 GPRESSAVG: 2683000 -9.29662 9.03876 -21.334 8.98322 6.6302 -2.95103 -21.2965 -2.50809 6.34083 TIMING: 2683000 CPU: 7008.51, 0.0025673/step Wall: 7008.51, 0.0025673/step, 5.21804 hours remaining, 210.707031 MB of memory in use. ENERGY: 2683000 577.7042 1814.5682 1708.6525 97.1280 -212250.6823 18325.3075 0.0000 0.0000 34566.2932 -155161.0287 299.7768 -189727.3219 -155064.9629 299.4271 92.1440 125.2976 562008.0972 1.2913 1.2248 PRESSURE: 2684000 -137.237 -27.6471 -47.1798 -27.6476 -242.034 -34.3612 -47.1805 -34.3614 48.8145 GPRESSURE: 2684000 -71.609 -98.7109 -103.79 -4.34226 -202.113 -97.3866 -31.4818 47.6086 37.4314 PRESSAVG: 2684000 3.74287 -5.99058 -11.8395 -5.9905 9.26861 -12.659 -11.8395 -12.659 -5.04421 GPRESSAVG: 2684000 3.76094 -6.3457 -11.8348 -5.6466 9.47675 -12.833 -11.6896 -12.7859 -5.20025 TIMING: 2684000 CPU: 7011.08, 0.00257412/step Wall: 7011.08, 0.00257412/step, 5.23119 hours remaining, 210.707031 MB of memory in use. ENERGY: 2684000 603.7647 1806.4328 1758.6237 114.4833 -211988.5171 18154.3395 0.0000 0.0000 34440.2775 -155110.5957 298.6839 -189550.8732 -155017.0765 299.9708 -110.1523 -78.7636 562773.2186 2.6558 2.6791 LDB: ============= START OF LOAD BALANCING ============== 7015.01 LDB: ============== END OF LOAD BALANCING =============== 7015.01 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7015.01 LDB: ============= START OF LOAD BALANCING ============== 7015.27 LDB: Largest compute 5839 load 0.022941 is 19.2% of average load 0.119638 LDB: Average compute 0.001344 is 1.1% of average load 0.119638 LDB: TIME 7015.27 LOAD: AVG 0.119638 MAX 0.162516 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.684 MB LDB: TIME 7015.27 LOAD: AVG 0.119638 MAX 0.162516 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.684 MB LDB: TIME 7015.27 LOAD: AVG 0.119638 MAX 0.162516 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.684 MB LDB: ============== END OF LOAD BALANCING =============== 7015.27 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7015.28 PRESSURE: 2685000 75.3663 52.3547 268.853 52.3556 -51.8913 -32.2149 268.853 -32.2151 -196.497 GPRESSURE: 2685000 75.7498 62.0469 231.003 -0.454299 -1.01226 -71.9946 264.582 10.1851 -164.162 PRESSAVG: 2685000 2.34479 28.4852 2.05172 28.4852 -24.7181 -3.04686 2.05175 -3.04685 14.426 GPRESSAVG: 2685000 2.41966 28.5223 2.30489 28.6197 -24.8156 -2.70673 1.87493 -2.90475 14.4541 TIMING: 2685000 CPU: 7013.67, 0.00258512/step Wall: 7013.67, 0.00258512/step, 5.25281 hours remaining, 208.519531 MB of memory in use. ENERGY: 2685000 620.1601 1771.6950 1729.5734 107.7763 -212412.5358 18253.4400 0.0000 0.0000 34583.6184 -155346.2726 299.9271 -189929.8910 -155254.3807 299.6443 -57.6741 -29.8082 562717.1765 -2.6491 -2.6473 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2685000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2685000 WRITING COORDINATES TO RESTART FILE AT STEP 2685000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2685000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2686000 -20.3876 60.767 36.0447 60.7662 -120.904 89.6721 36.0444 89.6715 -0.90552 GPRESSURE: 2686000 8.16725 90.1798 -15.9534 66.1563 -101.7 43.5976 44.6248 155 55.3242 PRESSAVG: 2686000 -2.37897 3.69843 -0.556724 3.69842 27.2454 -28.7147 -0.556736 -28.7146 -8.86725 GPRESSAVG: 2686000 -2.22966 4.12672 -0.723799 3.12954 27.0021 -28.9474 -0.199484 -28.766 -8.81342 TIMING: 2686000 CPU: 7018.23, 0.00455979/step Wall: 7018.23, 0.00455979/step, 9.26397 hours remaining, 208.714844 MB of memory in use. ENERGY: 2686000 591.0350 1789.8484 1738.8639 98.6621 -212240.3687 18108.8876 0.0000 0.0000 34481.6912 -155431.3805 299.0431 -189913.0716 -155338.3899 298.8502 -47.3992 -12.7362 561949.8997 5.3331 5.3197 PRESSURE: 2687000 -98.6168 -43.2639 -1.11379 -43.2657 -33.0399 133.324 -1.11359 133.324 -358.257 GPRESSURE: 2687000 -56.2338 -45.9227 43.3468 49.4099 -26.4483 83.0279 -49.4446 65.1692 -302.396 PRESSAVG: 2687000 -5.81821 1.00749 12.9584 1.00748 7.64699 20.8719 12.9584 20.872 -8.78703 GPRESSAVG: 2687000 -5.93044 1.05994 13.0851 1.00462 7.77317 21.1075 13.4173 20.7213 -8.60591 TIMING: 2687000 CPU: 7020.8, 0.00256853/step Wall: 7020.8, 0.00256853/step, 5.21769 hours remaining, 208.714844 MB of memory in use. ENERGY: 2687000 600.9232 1797.4110 1720.0751 97.9800 -212748.4143 18324.1495 0.0000 0.0000 34428.8858 -155778.9897 298.5852 -190207.8756 -155688.8744 298.3766 -163.3047 -128.3594 562468.4413 -2.3194 -2.2544 PRESSURE: 2688000 11.6089 128.447 -24.8302 128.446 6.58769 -51.5328 -24.8309 -51.5313 -40.2174 GPRESSURE: 2688000 33.4243 82.2151 25.1368 171.666 -0.386712 -39.4836 -103.825 -59.1998 49.133 PRESSAVG: 2688000 -17.7054 14.1264 -20.0687 14.1264 14.2618 21.8538 -20.0688 21.8538 -3.58847 GPRESSAVG: 2688000 -17.5817 13.9594 -20.3819 14.1195 14.2053 21.7896 -20.4601 21.9293 -3.56744 TIMING: 2688000 CPU: 7023.37, 0.0025698/step Wall: 7023.37, 0.0025698/step, 5.21954 hours remaining, 208.746094 MB of memory in use. ENERGY: 2688000 603.7559 1830.0778 1719.6362 97.5280 -212800.0833 18344.5430 0.0000 0.0000 34343.0430 -155861.4995 297.8407 -190204.5426 -155765.4745 297.4983 -7.3403 27.3902 559697.9099 -2.3440 -2.3146 LDB: ============= START OF LOAD BALANCING ============== 7027.29 LDB: ============== END OF LOAD BALANCING =============== 7027.29 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7027.29 LDB: ============= START OF LOAD BALANCING ============== 7027.55 LDB: Largest compute 5839 load 0.021210 is 17.7% of average load 0.119711 LDB: Average compute 0.001337 is 1.1% of average load 0.119711 LDB: TIME 7027.55 LOAD: AVG 0.119711 MAX 0.163314 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.855 MB LDB: TIME 7027.55 LOAD: AVG 0.119711 MAX 0.163314 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.859 MB LDB: TIME 7027.55 LOAD: AVG 0.119711 MAX 0.163314 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.859 MB LDB: ============== END OF LOAD BALANCING =============== 7027.56 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7027.56 PRESSURE: 2689000 -34.5115 -20.9618 80.2327 -20.9612 -26.1274 28.6978 80.2321 28.6959 -38.4471 GPRESSURE: 2689000 1.70559 -46.7458 93.2221 -53.2714 30.8949 -2.92282 91.322 -39.0961 -39.6451 PRESSAVG: 2689000 8.26433 14.3215 15.3672 14.3215 -0.926056 11.4747 15.3672 11.4748 4.68857 GPRESSAVG: 2689000 8.28953 14.1911 15.4081 13.9942 -0.730217 11.4685 15.604 11.1524 4.52656 TIMING: 2689000 CPU: 7025.95, 0.00258259/step Wall: 7025.95, 0.00258259/step, 5.24482 hours remaining, 208.988281 MB of memory in use. ENERGY: 2689000 632.7225 1756.6771 1727.1303 99.4826 -212517.2688 18254.3505 0.0000 0.0000 34226.1914 -155820.7144 296.8273 -190046.9057 -155735.5683 298.1282 -33.0286 -2.3482 561880.2021 4.0089 4.0286 PRESSURE: 2690000 -159.941 17.3995 143.22 17.4005 77.131 24.4096 143.221 24.4085 -190.652 GPRESSURE: 2690000 -134.597 12.579 100.754 -12.8469 116.615 56.8885 171.76 40.0245 -156.471 PRESSAVG: 2690000 -0.0441892 14.165 -0.934485 14.165 15.3843 -14.5902 -0.934493 -14.5902 -21.617 GPRESSAVG: 2690000 0.180277 14.1931 -0.977956 15.1696 15.0796 -15.0223 -0.968962 -14.1858 -21.6741 TIMING: 2690000 CPU: 7028.52, 0.00256834/step Wall: 7028.52, 0.00256834/step, 5.21516 hours remaining, 209.191406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2690000 608.8362 1764.9785 1750.5750 108.5452 -212486.8871 18317.9121 0.0000 0.0000 34286.6938 -155649.3462 297.3520 -189936.0401 -155556.6297 298.6878 -91.1540 -58.1512 562455.7096 -2.0923 -2.1381 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2690000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2690000 WRITING COORDINATES TO RESTART FILE AT STEP 2690000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2690000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2691000 -120.461 55.8432 144.764 55.8434 20.5672 -36.7807 144.765 -36.7799 168.174 GPRESSURE: 2691000 -16.7025 103.71 166.538 58.4732 15.3213 -30.1836 139.682 -44.2839 161.122 PRESSAVG: 2691000 3.73888 12.1464 -6.09674 12.1464 31.0106 10.2787 -6.09671 10.2787 -9.15127 GPRESSAVG: 2691000 3.70267 12.2036 -6.31871 11.6427 31.0583 10.6112 -5.91127 10.1757 -9.01538 TIMING: 2691000 CPU: 7031.1, 0.00258534/step Wall: 7031.1, 0.00258534/step, 5.24895 hours remaining, 209.191406 MB of memory in use. ENERGY: 2691000 573.7618 1816.3042 1702.5380 100.0305 -212339.9807 18202.2611 0.0000 0.0000 34476.1916 -155468.8934 298.9954 -189945.0850 -155368.6788 298.4688 22.7602 53.2469 561421.7070 8.5327 8.5819 PRESSURE: 2692000 95.8182 32.3032 -39.4249 32.3018 -45.4636 -155.163 -39.425 -155.165 -110.057 GPRESSURE: 2692000 144.792 55.8742 -136.517 56.9904 -6.89799 -184.016 -30.7535 -141.215 -96.3689 PRESSAVG: 2692000 14.3997 20.1365 6.11595 20.1365 -35.4862 16.2502 6.11595 16.2503 9.58747 GPRESSAVG: 2692000 14.4429 20.0963 6.29505 20.4471 -35.295 16.2483 6.01941 16.0072 9.46522 TIMING: 2692000 CPU: 7033.68, 0.00257493/step Wall: 7033.68, 0.00257493/step, 5.22711 hours remaining, 209.191406 MB of memory in use. ENERGY: 2692000 596.3619 1724.2385 1710.6975 110.9091 -212386.0321 18286.5651 0.0000 0.0000 34414.0329 -155543.2271 298.4563 -189957.2600 -155447.7227 298.7158 -19.9009 13.8418 562155.5436 -3.8330 -3.7956 LDB: ============= START OF LOAD BALANCING ============== 7037.61 LDB: ============== END OF LOAD BALANCING =============== 7037.61 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7037.61 LDB: ============= START OF LOAD BALANCING ============== 7037.86 LDB: Largest compute 5839 load 0.022052 is 18.4% of average load 0.119727 LDB: Average compute 0.001336 is 1.1% of average load 0.119727 LDB: TIME 7037.87 LOAD: AVG 0.119727 MAX 0.163524 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.387 MB LDB: TIME 7037.87 LOAD: AVG 0.119727 MAX 0.163524 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.566 MB LDB: TIME 7037.87 LOAD: AVG 0.119727 MAX 0.163524 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.566 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7037.87 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7037.88 PRESSURE: 2693000 -97.7687 108.325 14.4718 108.325 60.0262 20.9392 14.4715 20.94 -104.268 GPRESSURE: 2693000 -36.317 35.1793 -67.8119 99.7746 63.3028 -30.839 54.8375 38.6722 -72.4873 PRESSAVG: 2693000 -20.3724 -9.37694 -13.0642 -9.37695 8.68866 3.51642 -13.0643 3.51638 17.1363 GPRESSAVG: 2693000 -20.7765 -9.20181 -13.156 -9.44686 8.71306 3.03719 -12.6582 4.04629 17.4168 TIMING: 2693000 CPU: 7036.26, 0.00258621/step Wall: 7036.26, 0.00258621/step, 5.24929 hours remaining, 209.437500 MB of memory in use. ENERGY: 2693000 639.9061 1796.2371 1697.6072 104.5535 -212379.3960 18249.6462 0.0000 0.0000 34254.9166 -155636.5291 297.0764 -189891.4457 -155545.5200 298.4174 -47.3369 -15.1672 561397.2352 1.8175 1.7845 PRESSURE: 2694000 -412.651 -146.481 23.8433 -146.481 150.628 130.324 23.8427 130.323 -66.6354 GPRESSURE: 2694000 -375.306 -98.3783 -101.118 -135.471 133.686 151.1 27.6747 119.745 2.76559 PRESSAVG: 2694000 14.2536 -5.60675 7.94764 -5.60677 -25.8244 -9.48264 7.94766 -9.48265 10.6367 GPRESSAVG: 2694000 14.5364 -5.57145 7.89112 -5.93298 -25.7584 -8.688 7.59469 -10.0859 10.3062 TIMING: 2694000 CPU: 7038.83, 0.0025641/step Wall: 7038.83, 0.0025641/step, 5.20369 hours remaining, 209.496094 MB of memory in use. ENERGY: 2694000 590.1202 1777.9937 1713.1738 87.2703 -212677.3786 18405.5978 0.0000 0.0000 34197.5407 -155905.6821 296.5788 -190103.2228 -155819.9348 298.3694 -109.5527 -79.6183 563381.9940 -0.3114 -0.3053 PRESSURE: 2695000 -50.7646 40.8517 105.062 40.8522 -232.68 173.769 105.06 173.768 -189.602 GPRESSURE: 2695000 -31.3894 136.961 94.8627 22.0617 -195.971 246.418 97.2037 148.001 -141.009 PRESSAVG: 2695000 -8.54376 16.2679 2.48612 16.2679 8.39588 -0.616407 2.48615 -0.616419 -10.2804 GPRESSAVG: 2695000 -8.4369 15.7722 2.68536 16.0919 8.32652 -0.761908 2.99014 -0.146666 -10.1524 TIMING: 2695000 CPU: 7041.39, 0.00255999/step Wall: 7041.39, 0.00255999/step, 5.19465 hours remaining, 209.496094 MB of memory in use. ENERGY: 2695000 586.4621 1770.5517 1724.7036 108.3727 -212293.6283 18023.0830 0.0000 0.0000 34283.8928 -155796.5625 297.3277 -190080.4554 -155704.6944 298.7035 -157.6821 -122.7897 561049.7601 -3.4761 -3.4209 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2695000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2695000 WRITING COORDINATES TO RESTART FILE AT STEP 2695000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2695000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2696000 140.398 -52.0521 271.222 -52.0511 26.3441 75.4199 271.223 75.4198 126.393 GPRESSURE: 2696000 167.144 -73.1537 159.692 -55.6812 90.4912 118.855 243.73 46.6316 133.167 PRESSAVG: 2696000 -17.5289 14.5731 27.2076 14.573 19.1332 -5.66926 27.2076 -5.6692 3.82178 GPRESSAVG: 2696000 -17.5999 14.6385 27.2847 14.9851 19.1258 -5.65228 26.9732 -5.67174 4.07863 TIMING: 2696000 CPU: 7044.03, 0.0026378/step Wall: 7044.03, 0.0026378/step, 5.35181 hours remaining, 209.496094 MB of memory in use. ENERGY: 2696000 590.6171 1778.6480 1724.9045 101.8859 -212885.2331 18398.6754 0.0000 0.0000 34498.6293 -155791.8730 299.1900 -190290.5023 -155700.2779 298.1155 97.7117 130.2674 559169.3939 1.8087 1.8682 LDB: ============= START OF LOAD BALANCING ============== 7047.95 LDB: ============== END OF LOAD BALANCING =============== 7047.95 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7047.95 LDB: ============= START OF LOAD BALANCING ============== 7048.21 LDB: Largest compute 5839 load 0.022053 is 18.4% of average load 0.119716 LDB: Average compute 0.001340 is 1.1% of average load 0.119716 LDB: TIME 7048.21 LOAD: AVG 0.119716 MAX 0.1636 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.469 MB LDB: TIME 7048.22 LOAD: AVG 0.119716 MAX 0.1636 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.547 MB LDB: TIME 7048.22 LOAD: AVG 0.119716 MAX 0.1636 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.547 MB LDB: ============== END OF LOAD BALANCING =============== 7048.22 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7048.22 PRESSURE: 2697000 -110.05 -91.7149 -84.4939 -91.7144 45.0226 191.662 -84.4935 191.661 72.485 GPRESSURE: 2697000 -78.8294 -54.6378 -115.315 -40.7136 64.7743 169.906 11.4694 205.276 122.026 PRESSAVG: 2697000 20.5881 14.9184 7.7165 14.9183 -36.9743 -14.7906 7.71649 -14.7906 29.2599 GPRESSAVG: 2697000 20.7444 15.1599 7.67191 14.3621 -37.1122 -14.8346 7.72993 -14.5351 29.2761 TIMING: 2697000 CPU: 7046.61, 0.00258474/step Wall: 7046.61, 0.00258474/step, 5.24344 hours remaining, 209.890625 MB of memory in use. ENERGY: 2697000 582.5897 1803.1371 1719.5059 105.7544 -212859.4069 18362.3202 0.0000 0.0000 34374.3949 -155911.7047 298.1126 -190286.0995 -155823.8885 298.3161 2.4857 35.9901 560456.2773 4.2912 4.3028 PRESSURE: 2698000 178.448 12.0215 -1.80929 12.0215 -116.032 19.4456 -1.81021 19.4459 -28.477 GPRESSURE: 2698000 226.187 -0.830239 74.1285 20.9107 -75.0355 -34.3316 74.2077 68.8339 -12.0241 PRESSAVG: 2698000 -7.43161 -7.8094 -33.5044 -7.80942 -2.77315 -19.8368 -33.5045 -19.8368 18.7689 GPRESSAVG: 2698000 -7.7148 -8.06332 -33.2765 -7.8379 -2.39106 -19.9178 -33.7261 -19.9464 18.4695 TIMING: 2698000 CPU: 7049.18, 0.00256749/step Wall: 7049.18, 0.00256749/step, 5.20772 hours remaining, 209.960938 MB of memory in use. ENERGY: 2698000 600.0499 1733.0113 1723.7791 96.4874 -212437.2930 18366.3804 0.0000 0.0000 34192.8741 -155724.7108 296.5383 -189917.5849 -155633.5581 297.5391 11.3132 46.3757 562567.0136 2.8547 2.7879 PRESSURE: 2699000 -95.4448 40.1466 138.747 40.1467 -4.31652 4.50635 138.747 4.50651 -190.156 GPRESSURE: 2699000 -100.15 -39.0331 144.437 70.5871 -30.0143 -20.9391 9.55769 74.3844 -51.6258 PRESSAVG: 2699000 -5.82042 -27.105 -2.95781 -27.105 -32.1651 -7.70887 -2.95776 -7.70889 19.8636 GPRESSAVG: 2699000 -5.71449 -27.185 -2.91354 -27.078 -32.4458 -7.92161 -3.05481 -7.41885 19.8269 TIMING: 2699000 CPU: 7051.75, 0.00257254/step Wall: 7051.75, 0.00257254/step, 5.21726 hours remaining, 209.960938 MB of memory in use. ENERGY: 2699000 588.9639 1808.6297 1713.4711 107.1139 -212391.3538 18258.6752 0.0000 0.0000 34598.0308 -155316.4693 300.0521 -189914.5001 -155230.9654 299.2073 -96.6390 -60.5969 563038.8834 -6.0406 -6.1111 PRESSURE: 2700000 427.914 126.848 -242.579 126.847 344.365 38.254 -242.579 38.255 314.8 GPRESSURE: 2700000 500.739 190.269 -251.464 89.049 311.597 -13.968 -302.541 17.6063 371.486 PRESSAVG: 2700000 -28.0166 -6.74209 -11.279 -6.74206 25.4078 -31.3643 -11.2789 -31.3644 -19.4917 GPRESSAVG: 2700000 -27.9738 -6.13676 -11.5169 -5.99021 25.3565 -31.2068 -10.9857 -31.8937 -19.6698 TIMING: 2700000 CPU: 7054.32, 0.00257101/step Wall: 7054.32, 0.00257101/step, 5.21344 hours remaining, 209.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2700000 590.9306 1779.5018 1705.9186 108.2675 -212838.1068 18797.3597 0.0000 0.0000 34403.4277 -155452.7008 298.3644 -189856.1286 -155355.1571 298.9877 362.3596 394.6074 560188.5017 -7.3668 -7.4290 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2700000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2700000 WRITING COORDINATES TO RESTART FILE AT STEP 2700000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2700000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 7058.28 LDB: ============== END OF LOAD BALANCING =============== 7058.28 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7058.28 LDB: ============= START OF LOAD BALANCING ============== 7058.54 LDB: Largest compute 5839 load 0.022292 is 18.6% of average load 0.119750 LDB: Average compute 0.001344 is 1.1% of average load 0.119750 LDB: TIME 7058.54 LOAD: AVG 0.11975 MAX 0.161679 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.059 MB LDB: TIME 7058.54 LOAD: AVG 0.11975 MAX 0.161679 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.062 MB LDB: TIME 7058.54 LOAD: AVG 0.11975 MAX 0.161679 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.062 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7058.54 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7058.55 PRESSURE: 2701000 -70.4057 224.637 -81.3329 224.637 -19.2774 -38.3234 -81.3335 -38.3235 -56.1096 GPRESSURE: 2701000 -24.3194 138.32 -67.6083 203.99 -14.3294 -66.7587 -97.8811 -33.6304 -21.128 PRESSAVG: 2701000 20.938 6.66645 -6.83483 6.66644 1.24499 -18.2048 -6.83486 -18.2048 -5.47321 GPRESSAVG: 2701000 21.0807 6.43713 -6.62636 6.08744 1.06622 -18.1318 -7.08834 -18.2453 -5.45675 TIMING: 2701000 CPU: 7056.94, 0.00261494/step Wall: 7056.94, 0.00261494/step, 5.30179 hours remaining, 207.839844 MB of memory in use. ENERGY: 2701000 628.9291 1783.1488 1737.7225 116.3875 -212547.1772 18286.7501 0.0000 0.0000 34239.9809 -155754.2583 296.9469 -189994.2392 -155657.7049 298.5298 -48.5976 -19.9256 561050.5684 5.5699 5.5634 PRESSURE: 2702000 54.282 63.8492 93.5298 63.8492 110.643 -17.6261 93.5293 -17.6261 -196.89 GPRESSURE: 2702000 70.038 36.7703 96.6936 79.3425 192.02 65.3368 101.311 2.8649 -185.437 PRESSAVG: 2702000 -3.86231 4.29595 10.1092 4.29594 56.5481 -4.53663 10.1092 -4.53661 -51.4724 GPRESSAVG: 2702000 -3.68742 4.17059 9.79137 4.08839 56.7301 -4.53481 9.79641 -4.90867 -51.6516 TIMING: 2702000 CPU: 7059.51, 0.00257117/step Wall: 7059.51, 0.00257117/step, 5.21232 hours remaining, 207.839844 MB of memory in use. ENERGY: 2702000 612.5267 1804.3536 1718.6996 106.3033 -212465.2681 18219.0476 0.0000 0.0000 34378.0565 -155626.2808 298.1443 -190004.3372 -155529.9492 298.1342 -10.6548 25.5405 561051.6248 0.4044 0.4637 PRESSURE: 2703000 113.535 -55.7481 -300.949 -55.7473 -57.1933 -114.904 -300.949 -114.905 45.1348 GPRESSURE: 2703000 132.376 -50.5302 -179.623 -26.2994 -11.5409 -180.949 -277.073 -79.4657 77.8712 PRESSAVG: 2703000 -0.611676 -2.53628 -3.62845 -2.53632 18.2942 2.08726 -3.6285 2.08726 0.574644 GPRESSAVG: 2703000 -0.856967 -2.28761 -2.91423 -2.23981 18.5237 1.83512 -3.90059 2.0922 0.560541 TIMING: 2703000 CPU: 7062.08, 0.00256965/step Wall: 7062.08, 0.00256965/step, 5.20854 hours remaining, 207.839844 MB of memory in use. ENERGY: 2703000 582.9310 1775.2589 1718.8614 110.1129 -212037.6549 18101.1067 0.0000 0.0000 34426.3297 -155323.0543 298.5630 -189749.3840 -155232.5039 298.6987 33.8254 66.2353 560426.9039 6.0857 6.0757 PRESSURE: 2704000 -246.809 -106.23 -64.4651 -106.232 91.0031 -88.6415 -64.4654 -88.6412 75.5921 GPRESSURE: 2704000 -176.064 -101.476 -65.0055 -128.441 83.5929 -107.841 -169.11 -19.5008 116.821 PRESSAVG: 2704000 -10.4307 2.2818 9.19204 2.28179 9.39478 -3.59635 9.19205 -3.59631 8.70324 GPRESSAVG: 2704000 -10.7779 2.01256 8.74003 2.22736 9.37911 -3.13188 9.72658 -3.41369 8.97955 TIMING: 2704000 CPU: 7064.64, 0.00256668/step Wall: 7064.64, 0.00256668/step, 5.20181 hours remaining, 207.839844 MB of memory in use. ENERGY: 2704000 579.5073 1751.0593 1726.3680 106.8371 -212744.9720 18418.2755 0.0000 0.0000 34525.0269 -155637.8979 299.4189 -190162.9248 -155541.7434 298.8959 -26.7381 8.1166 562501.2929 2.5558 2.5269 LDB: ============= START OF LOAD BALANCING ============== 7068.57 LDB: ============== END OF LOAD BALANCING =============== 7068.57 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7068.57 LDB: ============= START OF LOAD BALANCING ============== 7068.83 LDB: Largest compute 5839 load 0.022660 is 18.9% of average load 0.119707 LDB: Average compute 0.001337 is 1.1% of average load 0.119707 LDB: TIME 7068.83 LOAD: AVG 0.119707 MAX 0.162576 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.953 MB LDB: TIME 7068.83 LOAD: AVG 0.119707 MAX 0.162576 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.953 MB LDB: TIME 7068.83 LOAD: AVG 0.119707 MAX 0.162576 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.953 MB LDB: ============== END OF LOAD BALANCING =============== 7068.83 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7068.84 PRESSURE: 2705000 123.122 72.9013 111.833 72.8996 165.826 -128.582 111.833 -128.581 128.598 GPRESSURE: 2705000 179.646 8.52922 33.7418 22.283 202.963 -97.7258 193.009 -146.514 123.717 PRESSAVG: 2705000 31.4938 -17.1388 11.2747 -17.1388 0.798673 -1.27575 11.2747 -1.27577 -20.1564 GPRESSAVG: 2705000 31.8921 -17.1077 11.1174 -17.3989 0.490177 -1.17724 11.3169 -1.604 -20.3761 TIMING: 2705000 CPU: 7067.23, 0.00258213/step Wall: 7067.23, 0.00258213/step, 5.23239 hours remaining, 209.949219 MB of memory in use. ENERGY: 2705000 606.4466 1811.3931 1713.9387 110.7173 -212734.8718 18720.7026 0.0000 0.0000 34404.4322 -155367.2412 298.3731 -189771.6734 -155269.4896 298.7215 139.1819 168.7755 563209.6408 4.0454 4.0021 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2705000 WRITING VELOCITIES TO RESTART FILE AT STEP 2705000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2705000 WRITING COORDINATES TO RESTART FILE AT STEP 2705000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2706000 57.2064 -7.60334 76.7094 -7.60448 40.0265 17.8828 76.7094 17.8821 -105.788 GPRESSURE: 2706000 128.394 5.61868 101.321 15.9299 47.2071 65.0506 -16.465 65.0798 -93.6589 PRESSAVG: 2706000 -11.1792 -11.9734 23.4446 -11.9733 -25.4291 15.0685 23.4446 15.0685 23.7902 GPRESSAVG: 2706000 -11.2964 -11.6876 23.5903 -11.8065 -25.244 14.6528 23.2731 15.3229 23.7054 TIMING: 2706000 CPU: 7069.81, 0.00258112/step Wall: 7069.81, 0.00258112/step, 5.22963 hours remaining, 210.152344 MB of memory in use. ENERGY: 2706000 605.4222 1762.7753 1732.3902 109.9042 -212376.1284 18315.1085 0.0000 0.0000 34187.0998 -155663.4283 296.4883 -189850.5281 -155575.7969 298.9063 -2.8518 27.3140 561676.7873 -4.2727 -4.2783 PRESSURE: 2707000 -133.306 -78.4003 -81.0761 -78.3998 -57.2296 -49.9989 -81.0769 -49.9986 -77.1681 GPRESSURE: 2707000 -94.7481 -16.4726 -111.746 -35.6391 39.1705 -27.7977 -188.28 -10.4413 -107.425 PRESSAVG: 2707000 -3.5151 -16.3992 -14.9241 -16.3992 -13.957 -2.69961 -14.9241 -2.69957 21.7098 GPRESSAVG: 2707000 -3.6074 -16.2316 -14.323 -16.4059 -13.8771 -2.84456 -15.316 -2.79046 21.6035 TIMING: 2707000 CPU: 7072.38, 0.00256977/step Wall: 7072.38, 0.00256977/step, 5.20593 hours remaining, 210.152344 MB of memory in use. ENERGY: 2707000 588.4393 1752.2429 1734.8411 112.5887 -212225.2441 18054.2780 0.0000 0.0000 34675.3564 -155307.4977 300.7227 -189982.8542 -155216.3188 299.1621 -89.2345 -54.3342 561695.5546 1.4126 1.3730 PRESSURE: 2708000 -263.848 -41.7996 -24.4845 -41.7994 -243.406 -76.2001 -24.4846 -76.2001 -212.409 GPRESSURE: 2708000 -243.462 -38.3666 -60.6913 -29.4416 -188.726 -52.2751 -52.6826 9.38453 -190.927 PRESSAVG: 2708000 -21.7692 -29.1332 16.968 -29.1332 1.95055 19.6153 16.968 19.6153 10.8811 GPRESSAVG: 2708000 -22.0378 -29.2611 16.5868 -29.2222 1.89473 19.5867 17.378 19.6476 11.0307 TIMING: 2708000 CPU: 7074.95, 0.00256884/step Wall: 7074.95, 0.00256884/step, 5.20332 hours remaining, 210.152344 MB of memory in use. ENERGY: 2708000 616.9382 1786.2961 1727.4926 94.0705 -211869.5486 17789.2997 0.0000 0.0000 34704.2274 -155151.2241 300.9731 -189855.4515 -155057.1323 299.6295 -239.8879 -207.7049 561482.4182 -2.9792 -3.0375 LDB: ============= START OF LOAD BALANCING ============== 7078.87 LDB: ============== END OF LOAD BALANCING =============== 7078.87 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7078.87 LDB: ============= START OF LOAD BALANCING ============== 7079.13 LDB: Largest compute 5839 load 0.021849 is 18.2% of average load 0.119757 LDB: Average compute 0.001336 is 1.1% of average load 0.119757 LDB: TIME 7079.13 LOAD: AVG 0.119757 MAX 0.162058 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.66 MB LDB: TIME 7079.13 LOAD: AVG 0.119757 MAX 0.162058 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.66 MB LDB: TIME 7079.13 LOAD: AVG 0.119757 MAX 0.162058 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.66 MB LDB: ============== END OF LOAD BALANCING =============== 7079.13 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7079.14 PRESSURE: 2709000 -179.733 -134.514 -19.7379 -134.514 -165.088 -59.6646 -19.7372 -59.6631 -121.37 GPRESSURE: 2709000 -120.431 -83.7421 -108.024 -93.829 -109.95 -27.8025 46.8753 -111.998 -137.174 PRESSAVG: 2709000 -32.8296 -14.3835 10.5787 -14.3835 39.0092 -0.22044 10.5787 -0.220439 21.2562 GPRESSAVG: 2709000 -32.7315 -14.0366 10.4173 -14.5367 39.1577 -0.271212 10.4338 -0.27211 21.307 TIMING: 2709000 CPU: 7077.52, 0.00257885/step Wall: 7077.52, 0.00257885/step, 5.22289 hours remaining, 208.863281 MB of memory in use. ENERGY: 2709000 602.0028 1761.5582 1694.9204 95.7229 -212002.5034 17889.8461 0.0000 0.0000 34375.2102 -155583.2426 298.1196 -189958.4528 -155487.3431 298.7689 -155.3972 -122.5181 563690.0083 9.1453 9.2444 PRESSURE: 2710000 50.0507 30.6104 110.879 30.6094 47.3507 18.9446 110.878 18.9445 -114.774 GPRESSURE: 2710000 96.2685 42.8702 140.629 -5.23481 65.6786 -66.0143 136.557 101.581 -70.1491 PRESSAVG: 2710000 -44.9001 16.797 -25.8807 16.797 0.0382974 6.16394 -25.8807 6.16392 23.269 GPRESSAVG: 2710000 -45.1585 16.3955 -25.9122 17.0089 -0.0478988 6.21274 -25.9722 6.37907 23.4366 TIMING: 2710000 CPU: 7080.09, 0.00256707/step Wall: 7080.09, 0.00256707/step, 5.19832 hours remaining, 209.191406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2710000 581.6645 1804.6532 1704.7267 96.1266 -212202.2220 18177.1374 0.0000 0.0000 34322.4658 -155515.4478 297.6622 -189837.9136 -155421.7209 299.0912 -5.7907 30.5994 560844.8306 -7.1976 -7.2566 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2710000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2710000 WRITING COORDINATES TO RESTART FILE AT STEP 2710000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2710000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2711000 15.5371 9.25873 34.5257 9.25882 55.96 -259.581 34.5251 -259.582 -117.784 GPRESSURE: 2711000 67.6407 56.7952 -47.3818 41.1456 84.8412 -211.514 121.709 -210.479 -101.33 PRESSAVG: 2711000 -34.8325 -1.70779 -19.1894 -1.70778 21.5273 -9.61371 -19.1893 -9.61368 -4.34582 GPRESSAVG: 2711000 -34.4471 -1.61143 -19.2957 -1.81136 21.2421 -9.49746 -18.5977 -10.1716 -4.41615 TIMING: 2711000 CPU: 7082.77, 0.00267768/step Wall: 7082.77, 0.00267768/step, 5.42155 hours remaining, 209.191406 MB of memory in use. ENERGY: 2711000 582.3989 1813.2678 1732.0799 88.6020 -212495.2286 18194.7345 0.0000 0.0000 34507.4662 -155576.6792 299.2666 -190084.1454 -155484.8524 298.5221 -15.4289 17.0507 561341.6688 -5.8837 -5.8737 PRESSURE: 2712000 -127.13 -35.4042 55.463 -35.4045 168.895 -15.1923 55.4633 -15.1926 5.35779 GPRESSURE: 2712000 -98.4845 -40.8048 92.2822 -9.4477 203.059 -7.69629 -0.932847 -10.003 37.8185 PRESSAVG: 2712000 -1.84363 -31.4962 0.571127 -31.4962 -1.67785 -19.1205 0.571127 -19.1205 -20.5732 GPRESSAVG: 2712000 -2.19193 -32.1334 0.584604 -31.5213 -1.66933 -18.9559 0.282633 -18.9444 -20.5129 TIMING: 2712000 CPU: 7085.34, 0.00256753/step Wall: 7085.34, 0.00256753/step, 5.19783 hours remaining, 209.191406 MB of memory in use. ENERGY: 2712000 588.7703 1821.8195 1712.6416 97.9761 -212558.7717 18245.2162 0.0000 0.0000 34355.2334 -155737.1146 297.9464 -190092.3481 -155638.7013 298.3962 15.7077 47.4643 561336.1984 -8.0316 -8.1247 LDB: ============= START OF LOAD BALANCING ============== 7089.26 LDB: ============== END OF LOAD BALANCING =============== 7089.26 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7089.26 LDB: ============= START OF LOAD BALANCING ============== 7089.52 LDB: Largest compute 5839 load 0.020943 is 17.5% of average load 0.119712 LDB: Average compute 0.001340 is 1.1% of average load 0.119712 LDB: TIME 7089.53 LOAD: AVG 0.119712 MAX 0.161293 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.559 MB LDB: TIME 7089.53 LOAD: AVG 0.119712 MAX 0.161293 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.672 MB LDB: TIME 7089.53 LOAD: AVG 0.119712 MAX 0.161293 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.672 MB LDB: ============== END OF LOAD BALANCING =============== 7089.53 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7089.53 PRESSURE: 2713000 -152.684 52.0831 -28.2212 52.0844 -242.897 8.32211 -28.2228 8.32193 32.1332 GPRESSURE: 2713000 -110.501 100.571 28.0088 -126.562 -217.669 -10.8559 -92.3978 38.5296 68.5592 PRESSAVG: 2713000 -24.0315 15.5279 7.62598 15.5279 34.5268 34.6701 7.62596 34.6701 14.881 GPRESSAVG: 2713000 -23.9357 15.4854 7.61599 15.7695 34.6249 34.5677 7.66707 34.4707 14.737 TIMING: 2713000 CPU: 7087.92, 0.0025798/step Wall: 7087.92, 0.0025798/step, 5.22194 hours remaining, 207.910156 MB of memory in use. ENERGY: 2713000 606.8898 1784.0900 1712.7271 99.1259 -212278.1274 18074.1523 0.0000 0.0000 34545.4721 -155455.6702 299.5962 -190001.1424 -155363.9636 298.6729 -121.1492 -86.5369 559586.6797 8.4588 8.4754 PRESSURE: 2714000 -301.807 -16.8638 53.2266 -16.8655 -58.6927 117.355 53.2273 117.356 -111.829 GPRESSURE: 2714000 -323.334 -9.4281 28.6163 -15.0798 -71.709 130.049 138.427 166.911 17.8466 PRESSAVG: 2714000 17.6875 20.6049 15.867 20.605 10.7586 18.6914 15.867 18.6914 -17.1682 GPRESSAVG: 2714000 17.7058 20.5811 16.2076 19.9718 10.7377 18.6663 15.6084 19.0863 -17.2488 TIMING: 2714000 CPU: 7090.48, 0.00256758/step Wall: 7090.48, 0.00256758/step, 5.19651 hours remaining, 207.910156 MB of memory in use. ENERGY: 2714000 608.1085 1814.5395 1728.5521 111.7945 -212323.4151 18172.5949 0.0000 0.0000 34216.3704 -155671.4552 296.7421 -189887.8256 -155574.0267 298.8510 -157.4431 -125.7320 561653.2302 3.7593 3.7316 PRESSURE: 2715000 -210.208 134.733 16.3977 134.734 -231.08 -16.1615 16.3977 -16.16 -289.345 GPRESSURE: 2715000 -230.687 125.542 35.9134 149.749 -150.947 -105.944 -45.0874 0.396596 -249.612 PRESSAVG: 2715000 -8.63892 4.34714 -12.3989 4.34715 5.37326 16.6272 -12.3989 16.6272 17.0412 GPRESSAVG: 2715000 -8.7384 4.89044 -12.7664 4.63288 5.6557 16.3375 -12.0532 17.0296 16.7897 TIMING: 2715000 CPU: 7093.07, 0.00258237/step Wall: 7093.07, 0.00258237/step, 5.22572 hours remaining, 208.113281 MB of memory in use. ENERGY: 2715000 622.0497 1778.2627 1736.3521 104.5983 -212268.3571 17945.7606 0.0000 0.0000 34539.2565 -155542.0773 299.5423 -190081.3338 -155450.8906 298.4877 -243.5442 -210.4152 561033.5156 4.5919 4.5690 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2715000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2715000 WRITING COORDINATES TO RESTART FILE AT STEP 2715000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2715000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2716000 -205.256 303.484 -79.6478 303.484 -155.019 138.247 -79.647 138.249 30.0157 GPRESSURE: 2716000 -171.984 330.564 -123.278 255.536 -91.3605 124.935 -101.456 141.763 37.8747 PRESSAVG: 2716000 10.7412 19.0423 7.19678 19.0423 -2.96386 -16.2564 7.19676 -16.2564 -15.368 GPRESSAVG: 2716000 10.7567 18.867 7.40994 19.1017 -2.80068 -16.3578 6.9666 -16.5729 -15.2613 TIMING: 2716000 CPU: 7095.69, 0.002627/step Wall: 7095.69, 0.002627/step, 5.3153 hours remaining, 208.238281 MB of memory in use. ENERGY: 2716000 600.8051 1795.2534 1722.6888 107.7853 -212226.5539 18000.6694 0.0000 0.0000 34457.4363 -155541.9156 298.8328 -189999.3518 -155441.2274 298.5262 -110.0864 -75.1567 561959.1934 -2.5302 -2.4351 LDB: ============= START OF LOAD BALANCING ============== 7099.62 LDB: ============== END OF LOAD BALANCING =============== 7099.62 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7099.62 LDB: ============= START OF LOAD BALANCING ============== 7099.88 LDB: Largest compute 5839 load 0.020416 is 17.1% of average load 0.119697 LDB: Average compute 0.001331 is 1.1% of average load 0.119697 LDB: TIME 7099.88 LOAD: AVG 0.119697 MAX 0.163432 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.895 MB LDB: TIME 7099.88 LOAD: AVG 0.119697 MAX 0.163432 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.895 MB LDB: TIME 7099.88 LOAD: AVG 0.119697 MAX 0.163432 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.895 MB LDB: ============== END OF LOAD BALANCING =============== 7099.88 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7099.89 PRESSURE: 2717000 -145.412 -41.8835 -19.2056 -41.8829 145.61 -5.17172 -19.205 -5.17373 -105.489 GPRESSURE: 2717000 -57.6627 -63.1913 61.753 -102.033 138.469 -59.7246 -5.29495 15.3106 -88.3285 PRESSAVG: 2717000 -12.9419 -3.54847 3.93145 -3.54843 13.2384 -7.3619 3.93145 -7.36192 -19.4604 GPRESSAVG: 2717000 -13.1816 -3.64227 4.15324 -3.61998 13.1171 -7.18347 4.03078 -7.16617 -19.1505 TIMING: 2717000 CPU: 7098.28, 0.00258476/step Wall: 7098.28, 0.00258476/step, 5.22912 hours remaining, 208.207031 MB of memory in use. ENERGY: 2717000 615.3159 1826.3542 1723.2042 103.0502 -212220.8943 18160.1503 0.0000 0.0000 34466.8431 -155325.9763 298.9143 -189792.8194 -155234.1714 299.8263 -35.0970 -2.5073 561078.2908 -6.3880 -6.4050 PRESSURE: 2718000 9.47733 53.7132 -237.858 53.7134 -2.51322 -47.3748 -237.858 -47.3755 109.198 GPRESSURE: 2718000 35.2433 -8.03052 -103.721 91.0801 21.1652 -15.2082 -236.356 61.1517 167.276 PRESSAVG: 2718000 2.17733 10.6439 21.7147 10.6439 1.91966 0.758255 21.7147 0.758264 5.1716 GPRESSAVG: 2718000 2.36355 10.4307 21.599 11.019 1.83493 0.95674 22.4109 0.812884 4.9568 TIMING: 2718000 CPU: 7100.84, 0.00256416/step Wall: 7100.84, 0.00256416/step, 5.18672 hours remaining, 208.410156 MB of memory in use. ENERGY: 2718000 574.7335 1769.8517 1727.7882 104.9425 -212359.2371 18356.4580 0.0000 0.0000 34507.7928 -155317.6706 299.2695 -189825.4634 -155227.4688 299.5894 38.7208 74.5614 561611.5373 3.0895 3.0518 PRESSURE: 2719000 332.32 11.2286 -47.9622 11.2285 276.294 -54.6534 -47.9617 -54.6536 73.3809 GPRESSURE: 2719000 383.761 -21.4503 -87.8732 -29.5834 266.459 -35.4999 6.79676 -26.2344 132.369 PRESSAVG: 2719000 -1.30027 22.4674 -14.7296 22.4674 13.2331 -24.8474 -14.7295 -24.8474 3.44156 GPRESSAVG: 2719000 -1.36813 22.4074 -14.5663 22.2001 13.0903 -24.6691 -15.5857 -25.1714 3.8765 TIMING: 2719000 CPU: 7103.4, 0.00256213/step Wall: 7103.4, 0.00256213/step, 5.18192 hours remaining, 208.410156 MB of memory in use. ENERGY: 2719000 587.7780 1747.7975 1693.9364 116.5184 -212448.5002 18412.4561 0.0000 0.0000 34552.5904 -155337.4235 299.6580 -189890.0139 -155236.0833 299.0775 227.3314 260.8633 560861.7745 5.1248 5.1996 PRESSURE: 2720000 131.692 -84.238 -18.1809 -84.2384 184.297 60.7695 -18.1808 60.7688 -192.27 GPRESSURE: 2720000 190.579 -55.227 -8.00266 -113.164 162.79 71.0724 16.3749 31.26 -135.811 PRESSAVG: 2720000 15.8546 -15.1601 22.9144 -15.1601 30.712 27.3287 22.9144 27.3287 -22.7678 GPRESSAVG: 2720000 16.0938 -15.1954 22.4137 -15.0867 31.1 27.3376 23.2046 27.2424 -23.2403 TIMING: 2720000 CPU: 7105.98, 0.00257491/step Wall: 7105.98, 0.00257491/step, 5.20705 hours remaining, 208.410156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2720000 628.2073 1741.2378 1701.3925 105.6212 -212580.2166 18361.5409 0.0000 0.0000 34519.0619 -155523.1550 299.3672 -190042.2169 -155431.6919 299.3549 41.2396 72.5192 561449.1233 7.9329 7.9845 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2720000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2720000 WRITING COORDINATES TO RESTART FILE AT STEP 2720000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2720000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 7109.92 LDB: ============== END OF LOAD BALANCING =============== 7109.92 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7109.93 LDB: ============= START OF LOAD BALANCING ============== 7110.19 LDB: Largest compute 5839 load 0.020973 is 17.5% of average load 0.119696 LDB: Average compute 0.001335 is 1.1% of average load 0.119696 LDB: TIME 7110.19 LOAD: AVG 0.119696 MAX 0.162918 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.469 MB LDB: TIME 7110.19 LOAD: AVG 0.119696 MAX 0.162918 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.539 MB LDB: TIME 7110.19 LOAD: AVG 0.119696 MAX 0.162918 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.539 MB LDB: ============== END OF LOAD BALANCING =============== 7110.19 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7110.2 PRESSURE: 2721000 -164.226 45.8405 5.32673 45.8392 -189.752 50.5197 5.32679 50.5203 52.0677 GPRESSURE: 2721000 -162.423 -44.5938 36.9873 72.661 -115.543 53.2517 25.4678 66.9859 79.4494 PRESSAVG: 2721000 -44.1596 -4.76669 -25.5772 -4.76668 25.9331 6.50676 -25.5772 6.50673 27.9516 GPRESSAVG: 2721000 -44.4677 -4.74596 -25.1694 -5.03892 26.1609 6.70215 -25.2436 6.33631 28.0039 TIMING: 2721000 CPU: 7108.59, 0.00261126/step Wall: 7108.59, 0.00261126/step, 5.27982 hours remaining, 209.515625 MB of memory in use. ENERGY: 2721000 586.2370 1846.7061 1701.9784 106.1672 -212606.9716 18395.9772 0.0000 0.0000 34707.0536 -155262.8521 300.9976 -189969.9057 -155166.0800 299.0267 -100.6368 -66.1723 562718.6254 3.2417 3.2324 PRESSURE: 2722000 164.861 41.4706 59.0534 41.4711 34.3463 94.6827 59.0539 94.6807 -75.8755 GPRESSURE: 2722000 163.536 -26.832 16.6816 67.479 63.3713 57.9859 63.1714 123.606 -23.0687 PRESSAVG: 2722000 -7.36348 -5.51971 9.92631 -5.51972 -15.3335 21.4675 9.92634 21.4675 23.4808 GPRESSAVG: 2722000 -7.24602 -5.43922 10.0931 -5.37351 -15.6347 20.9738 9.55472 22.2561 23.7629 TIMING: 2722000 CPU: 7111.17, 0.00257829/step Wall: 7111.17, 0.00257829/step, 5.21244 hours remaining, 209.515625 MB of memory in use. ENERGY: 2722000 598.2025 1818.3261 1740.7470 83.5759 -212552.9042 18462.9099 0.0000 0.0000 34560.7763 -155288.3665 299.7290 -189849.1428 -155191.4623 300.0473 41.1105 67.9462 561430.2230 0.2613 0.2941 PRESSURE: 2723000 -85.1934 -90.4817 -155.153 -90.4824 -227.784 30.2098 -155.154 30.2099 -37.4692 GPRESSURE: 2723000 -73.1164 -86.6073 -120.143 -135.104 -189.398 -8.898 -94.0106 23.971 2.65798 PRESSAVG: 2723000 4.39409 -27.1295 18.6439 -27.1295 -40.7773 -9.36493 18.6439 -9.36496 27.7602 GPRESSAVG: 2723000 4.39462 -27.3028 19.1 -27.6353 -40.9866 -9.0133 18.56 -9.68362 27.6664 TIMING: 2723000 CPU: 7113.74, 0.00257175/step Wall: 7113.74, 0.00257175/step, 5.1985 hours remaining, 209.515625 MB of memory in use. ENERGY: 2723000 587.2103 1809.3430 1713.6424 96.1145 -212087.5778 18096.8507 0.0000 0.0000 34660.4138 -155124.0031 300.5931 -189784.4169 -155028.3419 299.8777 -116.8154 -86.6188 562834.0909 -2.8744 -2.9752 PRESSURE: 2724000 265.553 -124.213 46.8174 -124.213 204.785 -27.8177 46.8187 -27.8175 234.036 GPRESSURE: 2724000 316.838 -109.428 -7.09598 -161.745 256.51 -12.7757 27.6179 -51.5405 220.019 PRESSAVG: 2724000 15.9263 -21.5257 -21.3871 -21.5257 -3.16976 0.780367 -21.387 0.780362 3.77145 GPRESSAVG: 2724000 16.2078 -21.0697 -21.6033 -21.5233 -3.25607 0.5018 -21.508 0.877482 3.34979 TIMING: 2724000 CPU: 7116.31, 0.00257265/step Wall: 7116.31, 0.00257265/step, 5.1996 hours remaining, 209.515625 MB of memory in use. ENERGY: 2724000 554.0226 1814.2482 1725.6312 91.8149 -213078.7368 18721.3245 0.0000 0.0000 34796.4827 -155375.2128 301.7731 -190171.6954 -155279.3099 299.3591 234.7913 264.4559 562245.7171 5.5093 5.4338 LDB: ============= START OF LOAD BALANCING ============== 7120.24 LDB: ============== END OF LOAD BALANCING =============== 7120.24 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7120.24 LDB: ============= START OF LOAD BALANCING ============== 7120.5 LDB: Largest compute 5840 load 0.020960 is 17.5% of average load 0.119700 LDB: Average compute 0.001332 is 1.1% of average load 0.119700 LDB: TIME 7120.5 LOAD: AVG 0.1197 MAX 0.164512 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.047 MB LDB: TIME 7120.5 LOAD: AVG 0.1197 MAX 0.164512 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.047 MB LDB: TIME 7120.5 LOAD: AVG 0.1197 MAX 0.164512 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.047 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7120.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7120.51 PRESSURE: 2725000 -239.127 -32.8815 91.4444 -32.8821 -169.044 -154.218 91.4441 -154.217 -212.769 GPRESSURE: 2725000 -200.886 -42.1705 94.963 13.6942 -184.345 -163.552 81.4738 -101.282 -141.762 PRESSAVG: 2725000 -3.32608 -27.3173 7.36631 -27.3173 40.8789 13.834 7.36629 13.834 -43.1891 GPRESSAVG: 2725000 -3.57629 -27.982 7.43568 -26.3591 40.8647 14.1044 7.50353 13.9358 -43.0388 TIMING: 2725000 CPU: 7118.9, 0.0025837/step Wall: 7118.9, 0.0025837/step, 5.22122 hours remaining, 206.558594 MB of memory in use. ENERGY: 2725000 573.6310 1744.0382 1746.1580 103.9666 -212099.1450 18064.7642 0.0000 0.0000 34374.1055 -155492.4815 298.1101 -189866.5870 -155394.4159 298.7827 -206.9797 -175.6641 562321.7491 -1.8788 -1.9168 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2725000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2725000 WRITING COORDINATES TO RESTART FILE AT STEP 2725000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2725000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2726000 -30.0006 24.5239 -21.1574 24.5227 -304.579 -32.4903 -21.1578 -32.49 -149.652 GPRESSURE: 2726000 -54.9271 13.8346 -100.835 60.4696 -277.664 13.2596 52.3752 33.6354 -37.4965 PRESSAVG: 2726000 27.1375 -5.86524 11.6897 -5.86524 -26.7348 -20.6734 11.6897 -20.6734 -18.6455 GPRESSAVG: 2726000 26.7528 -5.62864 11.7034 -6.76627 -26.5332 -20.9299 11.6224 -20.778 -18.7809 TIMING: 2726000 CPU: 7124.34, 0.00544595/step Wall: 7124.34, 0.00544595/step, 11.0038 hours remaining, 206.761719 MB of memory in use. ENERGY: 2726000 625.9397 1727.4672 1733.1109 99.4407 -212037.4894 18198.7234 0.0000 0.0000 34267.5708 -155385.2366 297.1861 -189652.8074 -155294.0703 298.7486 -161.4107 -123.3624 564323.1198 -6.0809 -6.1871 PRESSURE: 2727000 -218.349 54.9206 55.3482 54.9212 -56.9999 143.62 55.3486 143.621 58.6021 GPRESSURE: 2727000 -201.177 109.267 39.2771 25.4479 -15.4698 95.1413 119.115 105.363 101.491 PRESSAVG: 2727000 8.07001 16.3094 6.59194 16.3094 -9.66288 10.9288 6.59193 10.9288 -9.61708 GPRESSAVG: 2727000 8.18977 16.7303 6.3578 15.9496 -9.56189 11.2685 6.96666 11.1712 -9.54413 TIMING: 2727000 CPU: 7126.91, 0.0025686/step Wall: 7126.91, 0.0025686/step, 5.18929 hours remaining, 206.761719 MB of memory in use. ENERGY: 2727000 600.5276 1763.8818 1750.2965 101.4570 -212098.8651 18137.5752 0.0000 0.0000 34369.1188 -155376.0082 298.0668 -189745.1269 -155285.3345 299.1245 -72.2488 -38.3854 562172.0831 -3.7366 -3.6388 PRESSURE: 2728000 135.969 -0.452707 -45.7442 -0.453116 58.29 -86.8563 -45.7453 -86.8567 -339.792 GPRESSURE: 2728000 168.236 14.7696 12.4076 18.3179 147.496 -18.9125 -51.3042 -157.511 -365.451 PRESSAVG: 2728000 8.10636 -18.6895 28.7426 -18.6895 -2.78609 22.0374 28.7426 22.0374 11.0111 GPRESSAVG: 2728000 8.20995 -19.2958 28.8562 -18.7775 -2.93712 21.713 28.4097 22.2043 11.3098 TIMING: 2728000 CPU: 7129.48, 0.00256878/step Wall: 7129.48, 0.00256878/step, 5.18893 hours remaining, 206.761719 MB of memory in use. ENERGY: 2728000 652.5164 1776.1573 1716.1489 101.6331 -212307.7756 18189.7524 0.0000 0.0000 34517.5815 -155353.9861 299.3544 -189871.5676 -155262.8517 299.4429 -48.5108 -16.5728 560793.3326 5.4438 5.5276 LDB: ============= START OF LOAD BALANCING ============== 7133.41 LDB: ============== END OF LOAD BALANCING =============== 7133.41 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7133.41 LDB: ============= START OF LOAD BALANCING ============== 7133.67 LDB: Largest compute 5839 load 0.021431 is 17.9% of average load 0.119748 LDB: Average compute 0.001336 is 1.1% of average load 0.119748 LDB: TIME 7133.68 LOAD: AVG 0.119748 MAX 0.165818 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.582 MB LDB: TIME 7133.68 LOAD: AVG 0.119748 MAX 0.165818 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.785 MB LDB: TIME 7133.68 LOAD: AVG 0.119748 MAX 0.165818 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.785 MB LDB: ============== END OF LOAD BALANCING =============== 7133.68 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7133.68 PRESSURE: 2729000 -15.4554 112.499 131.147 112.497 -90.5281 -66.208 131.146 -66.2077 32.1546 GPRESSURE: 2729000 31.0788 137.356 127.822 105.333 -80.0957 -147.803 85.5511 -26.4604 74.6808 PRESSAVG: 2729000 28.6123 4.12631 -1.15233 4.12632 -24.4706 -0.912088 -1.15231 -0.912049 -6.76523 GPRESSAVG: 2729000 28.7682 4.56457 -1.04778 4.2553 -24.1174 -0.761847 -0.919976 -1.10571 -6.93545 TIMING: 2729000 CPU: 7132.07, 0.00259196/step Wall: 7132.07, 0.00259196/step, 5.23505 hours remaining, 208.554688 MB of memory in use. ENERGY: 2729000 622.0232 1795.6842 1722.4523 99.1070 -212549.6646 18475.0833 0.0000 0.0000 34401.4331 -155433.8815 298.3471 -189835.3146 -155335.4203 298.7187 -24.6096 8.5547 562410.0551 -0.8745 -0.7616 PRESSURE: 2730000 35.4658 -31.5116 29.5547 -31.511 -80.728 62.8819 29.5551 62.8809 -1.7653 GPRESSURE: 2730000 141.501 -73.8264 97.8541 -2.69819 -95.3431 -6.39952 31.6685 86.6579 6.96657 PRESSAVG: 2730000 -27.8545 -6.10691 15.3465 -6.10692 12.8868 5.45243 15.3465 5.45242 8.99137 GPRESSAVG: 2730000 -27.936 -6.14973 15.4253 -5.71061 12.676 5.40032 15.4305 5.46261 9.08798 TIMING: 2730000 CPU: 7134.64, 0.00257119/step Wall: 7134.64, 0.00257119/step, 5.19238 hours remaining, 208.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2730000 619.7353 1797.3303 1692.6816 104.3109 -212525.5142 18276.7393 0.0000 0.0000 34615.1481 -155419.5686 300.2005 -190034.7168 -155330.7394 298.5810 -15.6758 17.7081 561839.5739 -1.9921 -2.0573 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2730000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2730000 WRITING COORDINATES TO RESTART FILE AT STEP 2730000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2730000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2731000 -407.62 -3.578 -71.02 -3.57664 -111.153 -14.8289 -71.0191 -14.8279 -278.886 GPRESSURE: 2731000 -390.444 3.76948 -47.9247 -16.1958 -92.5749 78.5944 -48.9782 -31.5718 -214.806 PRESSAVG: 2731000 19.5728 -43.6997 -13.9432 -43.6997 1.70578 22.0674 -13.9432 22.0674 -22.0041 GPRESSAVG: 2731000 19.6131 -43.561 -14.4165 -43.9696 1.8688 21.4972 -13.3367 22.2681 -22.1838 TIMING: 2731000 CPU: 7137.25, 0.00260225/step Wall: 7137.25, 0.00260225/step, 5.25438 hours remaining, 208.679688 MB of memory in use. ENERGY: 2731000 645.8712 1827.9014 1718.0378 91.6865 -212431.0083 17969.6111 0.0000 0.0000 34389.8204 -155788.0800 298.2464 -190177.9003 -155706.5738 298.6199 -265.8865 -232.6083 561698.1192 -0.2419 -0.2339 PRESSURE: 2732000 -231.52 171.715 12.2423 171.715 153.081 -87.0691 12.2414 -87.0691 102.905 GPRESSURE: 2732000 -194.628 222.62 -9.96009 144.977 208.77 -96.2396 1.08608 -115.546 118.012 PRESSAVG: 2732000 -3.25033 -12.8554 2.82147 -12.8554 6.04447 31.6581 2.8215 31.6581 -3.9859 GPRESSAVG: 2732000 -3.14469 -13.0219 3.55008 -12.7233 5.94208 32.1294 2.35485 31.4787 -3.86773 TIMING: 2732000 CPU: 7139.81, 0.00256353/step Wall: 7139.81, 0.00256353/step, 5.17548 hours remaining, 208.679688 MB of memory in use. ENERGY: 2732000 572.9347 1760.0134 1733.8168 104.4450 -212313.5489 18250.6990 0.0000 0.0000 34483.1084 -155408.5315 299.0554 -189891.6399 -155316.5509 298.5437 8.1551 44.0513 561606.7469 -0.3973 -0.3568 LDB: ============= START OF LOAD BALANCING ============== 7143.73 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 7143.73 LDB: =============== DONE WITH MIGRATION ================ 7143.73 LDB: ============= START OF LOAD BALANCING ============== 7143.99 LDB: Largest compute 5839 load 0.023331 is 19.5% of average load 0.119854 LDB: Average compute 0.001340 is 1.1% of average load 0.119854 LDB: TIME 7144 LOAD: AVG 0.119854 MAX 0.162322 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 210.867 MB LDB: TIME 7144 LOAD: AVG 0.119854 MAX 0.162322 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.938 MB LDB: TIME 7144 LOAD: AVG 0.119854 MAX 0.162322 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.938 MB LDB: ============== END OF LOAD BALANCING =============== 7144 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7144 PRESSURE: 2733000 -137.684 69.8694 213.187 69.8697 -90.7292 76.9049 213.188 76.9036 8.68408 GPRESSURE: 2733000 -167.006 15.425 146.227 64.6465 -3.60866 135.462 200.217 62.9078 42.6085 PRESSAVG: 2733000 27.8941 6.96539 -11.05 6.96536 -4.2926 9.28096 -11.05 9.28094 -4.58181 GPRESSAVG: 2733000 27.7952 6.89613 -11.228 6.77759 -4.36498 9.01365 -10.9088 9.51108 -4.32738 TIMING: 2733000 CPU: 7142.39, 0.00258142/step Wall: 7142.39, 0.00258142/step, 5.21088 hours remaining, 207.328125 MB of memory in use. ENERGY: 2733000 598.5083 1790.8468 1739.9578 107.5999 -212605.8781 18170.0683 0.0000 0.0000 34601.8544 -155597.0426 300.0852 -190198.8970 -155504.2124 299.0461 -73.2430 -42.6687 561604.3261 6.3399 6.3676 PRESSURE: 2734000 -83.5707 -28.661 157.937 -28.6616 94.2844 -116.679 157.938 -116.68 -103.044 GPRESSURE: 2734000 -53.673 -68.3106 155.043 -28.1692 118.493 -86.2471 175.898 -101.569 -48.5053 PRESSAVG: 2734000 7.7983 9.8813 17.057 9.88131 -14.2236 -2.52518 17.057 -2.52515 3.98486 GPRESSAVG: 2734000 7.98797 9.8455 17.1606 9.84116 -14.0777 -2.426 17.243 -2.42801 3.87974 TIMING: 2734000 CPU: 7144.95, 0.00255688/step Wall: 7144.95, 0.00255688/step, 5.16064 hours remaining, 207.386719 MB of memory in use. ENERGY: 2734000 597.6668 1827.1740 1728.6915 103.7124 -212304.6394 18144.8135 0.0000 0.0000 34590.2023 -155312.3790 299.9842 -189902.5813 -155215.8869 298.7850 -30.7769 5.4384 561338.3795 -0.8135 -0.7367 PRESSURE: 2735000 -96.2583 -56.3249 185.282 -56.3253 -308.364 -178.257 185.283 -178.258 -15.3937 GPRESSURE: 2735000 -75.2075 -26.3839 145.356 -131.42 -224.9 -187.354 148.925 -140.359 -23.3223 PRESSAVG: 2735000 11.4136 34.4579 33.0743 34.4579 -37.6755 0.972162 33.0743 0.972142 24.7092 GPRESSAVG: 2735000 11.5448 34.7163 32.805 34.3809 -37.3058 1.01622 32.7998 0.513846 24.392 TIMING: 2735000 CPU: 7147.51, 0.00256185/step Wall: 7147.51, 0.00256185/step, 5.16995 hours remaining, 207.386719 MB of memory in use. ENERGY: 2735000 618.1112 1790.4131 1731.9449 116.4712 -212172.5636 18019.3911 0.0000 0.0000 34387.2470 -155508.9851 298.2240 -189896.2321 -155415.8424 299.0106 -140.0053 -107.8099 561071.1543 -0.5176 -0.4563 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2735000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2735000 WRITING COORDINATES TO RESTART FILE AT STEP 2735000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2735000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2736000 49.6467 14.9633 94.3635 14.9633 -57.6674 -173.096 94.3633 -173.095 233.942 GPRESSURE: 2736000 80.3678 82.554 112.863 -22.0225 -28.9272 -131.4 39.688 -148.964 263.439 PRESSAVG: 2736000 -20.9846 -11.7768 13.3071 -11.7768 -9.78049 13.5127 13.3071 13.5126 34.4608 GPRESSAVG: 2736000 -21.0792 -12.0173 13.7911 -11.8768 -9.98681 13.4598 13.059 13.4745 34.7539 TIMING: 2736000 CPU: 7150.09, 0.00258274/step Wall: 7150.09, 0.00258274/step, 5.2114 hours remaining, 207.386719 MB of memory in use. ENERGY: 2736000 572.4344 1808.2464 1718.2687 106.5861 -212451.2491 18277.2644 0.0000 0.0000 34663.2195 -155305.2296 300.6174 -189968.4491 -155210.7496 298.9871 75.3070 104.9599 560727.9841 1.2319 1.2293 LDB: ============= START OF LOAD BALANCING ============== 7154.02 LDB: ============== END OF LOAD BALANCING =============== 7154.02 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7154.02 LDB: ============= START OF LOAD BALANCING ============== 7154.28 LDB: Largest compute 5839 load 0.022401 is 18.7% of average load 0.119669 LDB: Average compute 0.001334 is 1.1% of average load 0.119669 LDB: TIME 7154.28 LOAD: AVG 0.119669 MAX 0.164168 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.977 MB LDB: TIME 7154.28 LOAD: AVG 0.119669 MAX 0.164168 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.996 MB LDB: TIME 7154.28 LOAD: AVG 0.119669 MAX 0.164168 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.996 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7154.28 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7154.29 PRESSURE: 2737000 -152.88 4.78888 -32.1325 4.78903 -121.954 -91.4503 -32.1332 -91.4502 -276.563 GPRESSURE: 2737000 -99.0463 -44.6419 -8.95663 61.875 -111.206 -75.1274 -21.2923 -74.5727 -228.935 PRESSAVG: 2737000 29.5622 29.4317 15.1062 29.4317 -5.27688 2.1363 15.1062 2.13633 -2.12473 GPRESSAVG: 2737000 29.4121 29.554 14.7537 29.515 -5.39907 1.55593 15.1672 2.82243 -1.86701 TIMING: 2737000 CPU: 7152.68, 0.00258449/step Wall: 7152.68, 0.00258449/step, 5.21421 hours remaining, 208.093750 MB of memory in use. ENERGY: 2737000 604.4202 1835.8194 1709.0487 110.4029 -211917.1769 18001.7710 0.0000 0.0000 34438.5503 -155217.1643 298.6690 -189655.7147 -155117.4788 299.9313 -183.7990 -146.3958 563148.4100 7.3869 7.3820 PRESSURE: 2738000 95.5578 24.7634 32.0067 24.7643 -218.911 -33.9975 32.0075 -33.9989 -64.1414 GPRESSURE: 2738000 124.126 41.5867 44.9272 -5.27004 -142.144 -104.892 81.0975 63.3607 -84.1801 PRESSAVG: 2738000 29.4731 2.04345 -4.95755 2.04346 -22.9043 13.5331 -4.95754 13.5331 4.49189 GPRESSAVG: 2738000 29.4387 1.87314 -4.67849 2.19639 -22.6989 13.6801 -4.88161 13.3482 4.29827 TIMING: 2738000 CPU: 7155.24, 0.0025661/step Wall: 7155.24, 0.0025661/step, 5.17639 hours remaining, 208.339844 MB of memory in use. ENERGY: 2738000 593.3101 1819.5278 1714.8414 89.1996 -212722.2605 18350.7818 0.0000 0.0000 34312.7256 -155841.8741 297.5778 -190154.5997 -155756.1317 299.0984 -62.4981 -34.0662 561616.2859 3.6869 3.6794 PRESSURE: 2739000 163.53 13.3842 -46.8439 13.3832 38.9997 42.4767 -46.8448 42.4767 92.5478 GPRESSURE: 2739000 161.538 68.5898 8.5636 -6.11664 123.073 42.9605 -90.9368 80.0115 116.802 PRESSAVG: 2739000 -26.3568 -8.49112 -10.9439 -8.49116 23.0658 8.14846 -10.9439 8.14845 28.2925 GPRESSAVG: 2739000 -26.4133 -8.94385 -10.8859 -8.4643 23.2541 8.53967 -10.8735 7.52526 28.3122 TIMING: 2739000 CPU: 7157.81, 0.00256274/step Wall: 7157.81, 0.00256274/step, 5.1689 hours remaining, 208.355469 MB of memory in use. ENERGY: 2739000 568.3199 1799.2994 1739.6229 94.8533 -212635.6907 18264.0693 0.0000 0.0000 34452.0910 -155717.4350 298.7864 -190169.5259 -155620.4248 298.4431 98.3590 133.8047 557994.1758 8.3339 8.3843 PRESSURE: 2740000 -51.4402 20.5893 23.8224 20.5893 191.071 76.9495 23.8237 76.95 -14.7416 GPRESSURE: 2740000 -34.2038 -17.2024 -62.382 49.2315 216.02 14.6664 38.5318 113.585 39.9899 PRESSAVG: 2740000 20.8932 20.8338 15.3954 20.8338 -6.45204 3.90787 15.3954 3.90785 -12.5687 GPRESSAVG: 2740000 20.7374 20.8252 15.3224 20.7994 -6.46057 3.83461 15.1694 4.40614 -12.4714 TIMING: 2740000 CPU: 7160.37, 0.00256745/step Wall: 7160.37, 0.00256745/step, 5.17769 hours remaining, 208.355469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2740000 594.8050 1802.7617 1722.9308 104.8698 -212245.3749 18264.3120 0.0000 0.0000 34263.8086 -155491.8869 297.1535 -189755.6955 -155396.2922 298.6948 41.6297 73.9353 560898.0013 0.6242 0.6018 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2740000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2740000 WRITING COORDINATES TO RESTART FILE AT STEP 2740000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2740000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 7165.85 LDB: ============== END OF LOAD BALANCING =============== 7165.85 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7165.85 LDB: ============= START OF LOAD BALANCING ============== 7166.1 LDB: Largest compute 5839 load 0.023084 is 19.3% of average load 0.119777 LDB: Average compute 0.001343 is 1.1% of average load 0.119777 LDB: TIME 7166.11 LOAD: AVG 0.119777 MAX 0.161527 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.621 MB LDB: TIME 7166.11 LOAD: AVG 0.119777 MAX 0.161527 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.824 MB LDB: TIME 7166.11 LOAD: AVG 0.119777 MAX 0.161527 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.824 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7166.11 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7166.11 PRESSURE: 2741000 -90.1077 -41.1917 -14.2786 -41.1914 22.303 -69.4714 -14.2789 -69.4713 143.03 GPRESSURE: 2741000 -97.5823 -58.9644 -35.6928 15.0722 121.373 23.5787 -8.30687 -127.026 146.263 PRESSAVG: 2741000 19.5988 15.6409 -14.8592 15.6409 38.6037 -4.58013 -14.8592 -4.58015 -17.5943 GPRESSAVG: 2741000 20.0281 15.6453 -15.1483 15.7234 38.2477 -4.75156 -14.7416 -4.52523 -17.8188 TIMING: 2741000 CPU: 7164.5, 0.00413069/step Wall: 7164.5, 0.00413069/step, 8.32908 hours remaining, 207.636719 MB of memory in use. ENERGY: 2741000 614.5112 1752.9846 1756.1053 98.4768 -212204.7578 18165.7340 0.0000 0.0000 34642.5459 -155174.4001 300.4381 -189816.9460 -155076.9130 299.2074 25.0752 56.6846 561992.9100 13.5361 13.4856 PRESSURE: 2742000 -350.682 38.0867 71.9561 38.0858 -147.651 -87.6295 71.9567 -87.6298 -79.4573 GPRESSURE: 2742000 -310.553 102.163 136.803 41.0813 -106.217 -136.142 66.8417 -94.859 -72.6507 PRESSAVG: 2742000 8.34174 -8.5711 -7.77929 -8.57111 11.8963 8.05424 -7.77929 8.05426 -9.77186 GPRESSAVG: 2742000 7.86056 -8.14266 -7.44776 -8.66533 11.9518 8.48769 -7.99244 8.02736 -9.36791 TIMING: 2742000 CPU: 7167.07, 0.00256871/step Wall: 7167.07, 0.00256871/step, 5.17881 hours remaining, 207.636719 MB of memory in use. ENERGY: 2742000 607.5114 1765.7842 1744.5792 105.7615 -212162.5925 18207.1645 0.0000 0.0000 34475.7723 -155256.0194 298.9918 -189731.7917 -155162.4164 299.2587 -192.5967 -163.1402 564563.3130 3.4887 3.4815 PRESSURE: 2743000 -40.3489 13.5323 -15.9312 13.5316 -185.225 166.76 -15.9315 166.759 -4.73542 GPRESSURE: 2743000 -7.43152 90.2956 2.18374 -4.07774 -179.926 70.7251 -11.282 148.101 68.6007 PRESSAVG: 2743000 -12.2882 19.2118 14.6358 19.2118 30.2984 -2.30728 14.6358 -2.30732 -20.0599 GPRESSAVG: 2743000 -12.4188 19.6751 14.469 18.8918 30.5719 -2.89849 15.1361 -2.20456 -20.1526 TIMING: 2743000 CPU: 7169.64, 0.00256845/step Wall: 7169.64, 0.00256845/step, 5.17758 hours remaining, 207.636719 MB of memory in use. ENERGY: 2743000 626.9195 1763.4216 1726.3058 111.2591 -212243.7371 18170.1581 0.0000 0.0000 34321.0627 -155524.6104 297.6501 -189845.6730 -155424.5315 299.0891 -76.7696 -39.5856 561511.1073 -0.6832 -0.6665 PRESSURE: 2744000 147.182 -72.9087 29.6553 -72.9082 -48.7451 84.1063 29.6555 84.109 221.853 GPRESSURE: 2744000 158.743 -60.2085 116.556 -47.4932 27.0983 99.5345 -12.7121 25.3554 234.938 PRESSAVG: 2744000 9.10585 9.18724 22.3256 9.18725 20.8085 13.1118 22.3256 13.1118 -14.3136 GPRESSAVG: 2744000 9.18001 8.71477 22.6717 9.60003 20.8117 13.723 21.8503 12.6985 -14.4102 TIMING: 2744000 CPU: 7172.21, 0.00256838/step Wall: 7172.21, 0.00256838/step, 5.1767 hours remaining, 207.636719 MB of memory in use. ENERGY: 2744000 606.2087 1790.2048 1695.3633 95.7046 -212550.6292 18352.6398 0.0000 0.0000 34530.4565 -155480.0514 299.4660 -190010.5079 -155384.7060 298.4919 106.7630 140.2599 561837.7253 5.2003 5.1938 LDB: ============= START OF LOAD BALANCING ============== 7176.13 LDB: ============== END OF LOAD BALANCING =============== 7176.14 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7176.14 LDB: ============= START OF LOAD BALANCING ============== 7176.39 LDB: Largest compute 5839 load 0.021556 is 18.0% of average load 0.119757 LDB: Average compute 0.001343 is 1.1% of average load 0.119757 LDB: TIME 7176.4 LOAD: AVG 0.119757 MAX 0.161068 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.953 MB LDB: TIME 7176.4 LOAD: AVG 0.119757 MAX 0.161068 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.098 MB LDB: TIME 7176.4 LOAD: AVG 0.119757 MAX 0.161068 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.098 MB LDB: ============== END OF LOAD BALANCING =============== 7176.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7176.4 PRESSURE: 2745000 -104.894 54.3037 24.175 54.3032 -324.756 47.6631 24.1749 47.6646 -60.8872 GPRESSURE: 2745000 -72.0594 81.2574 31.3154 81.7782 -321.206 52.7877 68.8849 76.3114 -7.90291 PRESSAVG: 2745000 -23.5237 37.6048 -8.23409 37.6048 -20.1454 0.288759 -8.2341 0.288745 37.7737 GPRESSAVG: 2745000 -23.6174 37.5549 -8.26731 37.7194 -20.2894 0.240175 -7.5696 0.439308 37.974 TIMING: 2745000 CPU: 7174.8, 0.00258551/step Wall: 7174.8, 0.00258551/step, 5.21052 hours remaining, 209.058594 MB of memory in use. ENERGY: 2745000 572.4194 1724.8713 1720.9200 105.7128 -211674.6273 17863.7875 0.0000 0.0000 34522.8606 -155164.0557 299.4001 -189686.9163 -155073.0446 298.9260 -163.5123 -133.7227 562235.8196 -1.9651 -1.9776 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2745000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2745000 WRITING COORDINATES TO RESTART FILE AT STEP 2745000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2745000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2746000 -157.279 -144.398 59.6064 -144.398 -221.411 -36.1252 59.6062 -36.1241 6.38427 GPRESSURE: 2746000 -140.095 -73.5382 46.4783 -167.988 -162.458 -4.32974 42.7608 -21.59 26.9297 PRESSAVG: 2746000 1.59127 -38.3241 -12.0385 -38.3241 3.7271 -28.0143 -12.0385 -28.0143 12.8535 GPRESSAVG: 2746000 1.44628 -38.2693 -12.4527 -38.4886 3.88306 -28.2205 -12.4885 -27.8868 12.7522 TIMING: 2746000 CPU: 7177.41, 0.00261342/step Wall: 7177.41, 0.00261342/step, 5.26604 hours remaining, 209.386719 MB of memory in use. ENERGY: 2746000 567.9353 1800.8594 1719.9793 108.0976 -212136.3537 18198.6612 0.0000 0.0000 34586.1401 -155154.6808 299.9489 -189740.8209 -155056.1040 299.8037 -124.1020 -91.8746 562852.3975 6.0573 6.0272 PRESSURE: 2747000 110.096 -59.6261 -12.823 -59.6271 -65.4725 95.1611 -12.8236 95.1606 -333.013 GPRESSURE: 2747000 124.678 -44.9131 69.7946 -17.5229 -35.0587 48.5547 37.1438 132.018 -275.871 PRESSAVG: 2747000 -7.9101 -5.74127 21.1626 -5.74125 14.3961 14.3461 21.1626 14.3461 -4.10393 GPRESSAVG: 2747000 -7.38657 -5.50313 21.3652 -5.56904 14.327 14.3981 21.2177 14.3377 -4.39574 TIMING: 2747000 CPU: 7179.98, 0.00257438/step Wall: 7179.98, 0.00257438/step, 5.18667 hours remaining, 209.386719 MB of memory in use. ENERGY: 2747000 566.6106 1737.7423 1707.8658 110.0352 -211746.0843 17898.1395 0.0000 0.0000 34439.5222 -155286.1687 298.6774 -189725.6910 -155197.3744 299.5013 -96.1295 -62.0839 562474.6713 0.7940 0.8482 PRESSURE: 2748000 -110.29 -232.912 -70.6378 -232.911 -13.2161 94.3953 -70.6373 94.3947 -150.577 GPRESSURE: 2748000 -21.9724 -100.446 -118.647 -341.862 -56.1109 78.4545 -47.263 72.7397 -86.0226 PRESSAVG: 2748000 39.6197 -20.7628 21.7666 -20.7628 12.8927 -17.6012 21.7666 -17.6012 -27.7332 GPRESSAVG: 2748000 39.375 -20.977 22.1723 -20.8349 12.8088 -18.0586 21.8635 -17.4687 -27.5719 TIMING: 2748000 CPU: 7182.55, 0.0025691/step Wall: 7182.55, 0.0025691/step, 5.1753 hours remaining, 209.386719 MB of memory in use. ENERGY: 2748000 616.6027 1745.6321 1757.7458 116.1267 -212189.0635 18221.0906 0.0000 0.0000 34382.9584 -155348.9071 298.1868 -189731.8655 -155259.4056 299.2580 -91.3612 -54.7019 562396.3768 8.2597 8.2040 LDB: ============= START OF LOAD BALANCING ============== 7186.47 LDB: ============== END OF LOAD BALANCING =============== 7186.48 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7186.48 LDB: ============= START OF LOAD BALANCING ============== 7186.73 LDB: Largest compute 5839 load 0.021882 is 18.3% of average load 0.119744 LDB: Average compute 0.001342 is 1.1% of average load 0.119744 LDB: TIME 7186.74 LOAD: AVG 0.119744 MAX 0.161815 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.094 MB LDB: TIME 7186.74 LOAD: AVG 0.119744 MAX 0.161815 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.297 MB LDB: TIME 7186.74 LOAD: AVG 0.119744 MAX 0.161815 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.297 MB LDB: ============== END OF LOAD BALANCING =============== 7186.74 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7186.74 PRESSURE: 2749000 -131.781 12.9266 -176.165 12.9264 -32.7869 -51.4469 -176.165 -51.4489 199.826 GPRESSURE: 2749000 -82.14 19.9067 -170.832 28.4196 63.7135 -66.4756 -142.144 64.0868 160.622 PRESSAVG: 2749000 0.781128 -0.0800103 -18.4318 -0.0799809 -21.2833 11.833 -18.4318 11.833 -9.12482 GPRESSAVG: 2749000 0.448574 -0.199698 -18.7834 -0.458129 -20.9974 12.1009 -18.4978 12.0042 -9.25119 TIMING: 2749000 CPU: 7185.13, 0.00257893/step Wall: 7185.13, 0.00257893/step, 5.19439 hours remaining, 206.925781 MB of memory in use. ENERGY: 2749000 577.0146 1765.8164 1731.6117 104.8960 -212098.3496 18239.7290 0.0000 0.0000 34353.3682 -155325.9137 297.9302 -189679.2819 -155235.0455 299.2216 11.7529 47.3984 562385.4105 -9.8757 -9.9334 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2750000 WRITING COORDINATES TO RESTART FILE AT STEP 2750000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2750000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2750000 94.1921 -11.0353 -94.7606 -11.0363 118.579 -6.52892 -94.7607 -6.52918 -82.4532 GPRESSURE: 2750000 128.732 -50.2907 -81.687 86.235 192.775 -42.437 -159.323 16.3025 -96.844 PRESSAVG: 2750000 12.3758 13.1704 -30.6745 13.1704 2.20924 3.99859 -30.6745 3.99858 -16.7099 GPRESSAVG: 2750000 12.171 13.0227 -30.52 13.7266 1.94922 4.46076 -30.8396 3.75205 -16.3543 TIMING: 2750000 CPU: 7187.72, 0.00258769/step Wall: 7187.72, 0.00258769/step, 5.21131 hours remaining, 207.128906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2750000 582.7434 1750.0112 1715.3942 95.3096 -212313.1717 18339.2140 0.0000 0.0000 34571.4522 -155259.0470 299.8216 -189830.4992 -155167.6699 299.0971 43.4393 74.8875 562306.1516 -0.7083 -0.7447 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2750000 PRESSURE: 2751000 -39.8014 -56.0682 33.6694 -56.0684 -105.484 92.7037 33.6708 92.705 -59.7005 GPRESSURE: 2751000 -34.5044 -104.163 80.6197 -48.3632 -32.7909 54.6434 1.06446 70.9179 -46.3657 PRESSAVG: 2751000 19.0957 -12.7067 -17.7996 -12.7067 -16.5982 -11.1229 -17.7996 -11.1229 -19.9872 GPRESSAVG: 2751000 19.2868 -13.1067 -17.6289 -12.8694 -16.4653 -11.6618 -17.6751 -10.8296 -20.1189 TIMING: 2751000 CPU: 7190.29, 0.00256978/step Wall: 7190.29, 0.00256978/step, 5.17453 hours remaining, 207.128906 MB of memory in use. ENERGY: 2751000 620.2551 1811.2003 1713.4525 93.6081 -212027.6811 18218.3513 0.0000 0.0000 34428.0437 -155142.7702 298.5778 -189570.8139 -155051.9751 299.3915 -68.3286 -37.8870 563002.3161 -5.8299 -5.7658 PRESSURE: 2752000 -70.2216 112.236 -4.94972 112.236 -161.741 -163.151 -4.95058 -163.15 -82.7439 GPRESSURE: 2752000 -41.2937 120.111 44.4019 47.1909 -150.243 -192.383 56.5025 -198.756 -24.9671 PRESSAVG: 2752000 11.5686 -15.5433 -11.3897 -15.5433 0.0623566 9.40978 -11.3897 9.4098 -1.79099 GPRESSAVG: 2752000 11.7136 -15.509 -11.6822 -15.9226 0.0312237 9.62749 -11.2037 9.44841 -1.70295 TIMING: 2752000 CPU: 7192.86, 0.00256902/step Wall: 7192.86, 0.00256902/step, 5.17229 hours remaining, 207.128906 MB of memory in use. ENERGY: 2752000 605.1624 1772.3643 1728.1593 94.4457 -211973.2005 18142.9826 0.0000 0.0000 34695.7510 -154934.3352 300.8995 -189630.0862 -154848.0971 300.0844 -104.9021 -72.1679 561921.0273 3.2800 3.3473 LDB: ============= START OF LOAD BALANCING ============== 7196.78 LDB: ============== END OF LOAD BALANCING =============== 7196.78 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7196.78 LDB: ============= START OF LOAD BALANCING ============== 7197.04 LDB: Largest compute 5839 load 0.020628 is 17.2% of average load 0.119705 LDB: Average compute 0.001342 is 1.1% of average load 0.119705 LDB: TIME 7197.04 LOAD: AVG 0.119705 MAX 0.161745 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.609 MB LDB: TIME 7197.04 LOAD: AVG 0.119705 MAX 0.161745 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.633 MB LDB: TIME 7197.04 LOAD: AVG 0.119705 MAX 0.161745 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.633 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7197.05 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7197.05 PRESSURE: 2753000 94.4674 135.848 26.195 135.848 -21.4464 195.329 26.1939 195.329 -35.4308 GPRESSURE: 2753000 112.206 44.8848 59.9824 184.414 -13.6159 196.046 8.0005 194.781 38.807 PRESSAVG: 2753000 15.8833 0.885512 -11.4552 0.885514 -12.8206 11.0955 -11.4552 11.0956 -4.60646 GPRESSAVG: 2753000 15.5998 0.731645 -11.2633 1.22066 -12.4223 11.2935 -11.6989 11.2184 -4.83598 TIMING: 2753000 CPU: 7195.44, 0.00258179/step Wall: 7195.44, 0.00258179/step, 5.19729 hours remaining, 208.351562 MB of memory in use. ENERGY: 2753000 628.9205 1740.9852 1715.0879 103.7834 -212159.8535 18421.7690 0.0000 0.0000 34512.0316 -155037.2761 299.3062 -189549.3077 -154947.5212 299.8946 12.5301 45.7991 562081.5778 -0.5146 -0.5528 PRESSURE: 2754000 -453.037 -0.568506 -34.7533 -0.568487 -152.213 -43.1548 -34.7538 -43.1538 -168.607 GPRESSURE: 2754000 -426.661 57.4009 -48.572 -39.0108 -90.4243 -95.3733 -23.4144 54.2397 -154.895 PRESSAVG: 2754000 -31.6927 -29.1254 7.75984 -29.1254 3.70621 27.234 7.75985 27.234 22.0481 GPRESSAVG: 2754000 -31.606 -28.6147 7.74722 -29.3727 3.44999 27.2719 7.93859 27.116 22.1802 TIMING: 2754000 CPU: 7198.01, 0.00257195/step Wall: 7198.01, 0.00257195/step, 5.17677 hours remaining, 208.351562 MB of memory in use. ENERGY: 2754000 639.9093 1770.8755 1714.3393 106.4840 -211505.3248 17902.7340 0.0000 0.0000 34504.8851 -154866.0976 299.2443 -189370.9827 -154772.3640 300.5470 -257.9524 -223.9935 564694.9899 -1.9794 -1.9919 PRESSURE: 2755000 -415.284 -27.0744 74.1847 -27.0741 -79.7164 -48.0035 74.185 -48.0034 -223.931 GPRESSURE: 2755000 -373.028 -67.8324 223.227 43.1919 -61.4606 -23.3015 -23.225 -81.5732 -169.872 PRESSAVG: 2755000 -34.1748 -6.86226 0.0550402 -6.86224 9.02183 -9.65372 0.055038 -9.65367 32.3319 GPRESSAVG: 2755000 -34.2206 -7.07729 -0.156821 -6.17952 9.01048 -9.52471 0.112168 -9.91009 32.2409 TIMING: 2755000 CPU: 7200.58, 0.0025667/step Wall: 7200.58, 0.0025667/step, 5.16548 hours remaining, 208.351562 MB of memory in use. ENERGY: 2755000 613.5688 1770.1205 1738.9178 92.2925 -211847.7217 18093.5678 0.0000 0.0000 34770.4612 -154768.7932 301.5475 -189539.2544 -154677.4713 300.8737 -239.6439 -201.4536 564389.5135 2.3930 2.3436 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2755000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2755000 WRITING COORDINATES TO RESTART FILE AT STEP 2755000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2755000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2756000 -31.7651 56.6251 -20.7532 56.6241 -17.1849 47.5816 -20.7526 47.5811 -178.595 GPRESSURE: 2756000 42.1236 84.6233 -77.0375 -19.2879 46.7641 85.6735 19.5397 -44.7613 -226.355 PRESSAVG: 2756000 6.9781 -7.21729 21.5099 -7.21728 -13.5759 -22.3869 21.5099 -22.3868 -14.7926 GPRESSAVG: 2756000 7.18785 -6.89205 21.408 -7.87231 -13.7434 -22.4745 21.434 -22.4395 -14.8428 TIMING: 2756000 CPU: 7205.74, 0.00516428/step Wall: 7205.74, 0.00516428/step, 10.3917 hours remaining, 208.351562 MB of memory in use. ENERGY: 2756000 565.2403 1729.0465 1762.4458 113.9584 -212108.5771 18167.1182 0.0000 0.0000 34695.0435 -155075.7244 300.8934 -189770.7679 -154982.9267 300.3998 -75.8483 -45.8224 562185.5458 -7.1301 -7.1328 LDB: ============= START OF LOAD BALANCING ============== 7209.66 LDB: ============== END OF LOAD BALANCING =============== 7209.66 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7209.67 LDB: ============= START OF LOAD BALANCING ============== 7209.92 LDB: Largest compute 5839 load 0.022030 is 18.4% of average load 0.119703 LDB: Average compute 0.001349 is 1.1% of average load 0.119703 LDB: TIME 7209.93 LOAD: AVG 0.119703 MAX 0.159552 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.738 MB LDB: TIME 7209.93 LOAD: AVG 0.119703 MAX 0.159552 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.738 MB LDB: TIME 7209.93 LOAD: AVG 0.119703 MAX 0.159552 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.738 MB LDB: ============== END OF LOAD BALANCING =============== 7209.93 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7209.93 PRESSURE: 2757000 -25.2154 7.57737 124.238 7.57829 -124.904 -14.7286 124.238 -14.7282 87.9803 GPRESSURE: 2757000 31.4226 -15.9012 15.6917 48.4653 -72.394 -22.8354 157.795 -29.8342 72.6606 PRESSAVG: 2757000 9.1158 7.16147 21.1431 7.1615 12.0189 7.5513 21.1431 7.55125 -24.5957 GPRESSAVG: 2757000 9.00081 7.02959 21.2559 7.36224 12.1816 7.81401 21.5302 7.49651 -24.64 TIMING: 2757000 CPU: 7208.32, 0.0025772/step Wall: 7208.32, 0.0025772/step, 5.18519 hours remaining, 208.609375 MB of memory in use. ENERGY: 2757000 592.7686 1753.9541 1763.3376 110.8706 -211891.1668 18182.1167 0.0000 0.0000 34689.0933 -154799.0259 300.8418 -189488.1193 -154697.5086 300.5802 -20.7130 10.5631 563088.1815 -1.1537 -1.1525 PRESSURE: 2758000 -48.9073 202.703 -37.9204 202.703 62.0827 255.448 -37.9196 255.45 -125.965 GPRESSURE: 2758000 -30.4839 147.074 -47.1387 197.697 114.301 196.662 5.297 248.723 -99.5933 PRESSAVG: 2758000 -21.8844 -19.3521 3.41911 -19.3521 1.56383 -8.08668 3.41907 -8.08671 10.7598 GPRESSAVG: 2758000 -22.0655 -19.283 3.17449 -19.7364 1.64527 -8.43475 3.20435 -8.00063 10.8244 TIMING: 2758000 CPU: 7210.89, 0.0025677/step Wall: 7210.89, 0.0025677/step, 5.16535 hours remaining, 208.609375 MB of memory in use. ENERGY: 2758000 617.1026 1763.6626 1747.7690 94.1560 -211772.5497 18214.5316 0.0000 0.0000 34542.9235 -154792.4044 299.5741 -189335.3279 -154702.4851 300.6213 -37.5966 -5.2588 563384.1414 -3.1869 -3.1986 PRESSURE: 2759000 -157.75 -12.8627 -88.6743 -12.8624 -39.3737 135.904 -88.6748 135.903 32.8666 GPRESSURE: 2759000 -93.9163 -61.9416 -93.3839 -44.3283 -13.857 97.5254 -173.96 135.982 30.6012 PRESSAVG: 2759000 -13.504 2.14572 15.1912 2.14569 26.0533 -11.2293 15.1912 -11.2292 -9.50717 GPRESSAVG: 2759000 -13.3484 1.91836 15.1632 2.3374 25.7545 -11.48 14.762 -10.8823 -9.43472 TIMING: 2759000 CPU: 7213.46, 0.00257095/step Wall: 7213.46, 0.00257095/step, 5.17119 hours remaining, 208.609375 MB of memory in use. ENERGY: 2759000 605.1745 1786.6727 1721.7332 102.1342 -212141.2228 18164.5946 0.0000 0.0000 34531.8477 -155229.0659 299.4781 -189760.9136 -155135.0450 299.6849 -54.7523 -25.7240 564529.5379 1.0140 0.9905 PRESSURE: 2760000 -13.9931 11.427 -221.469 11.4256 -119.981 -48.0505 -221.47 -48.0503 -182.339 GPRESSURE: 2760000 20.5572 15.7291 -179.256 -83.3027 -91.6614 24.9305 -160.917 -74.9621 -151.721 PRESSAVG: 2760000 12.828 -3.48813 -7.82798 -3.48811 -14.3103 9.75265 -7.82801 9.75262 6.71536 GPRESSAVG: 2760000 12.7509 -3.69941 -6.95554 -3.73904 -14.2581 9.97286 -7.96225 9.50817 6.75052 TIMING: 2760000 CPU: 7216.02, 0.00255993/step Wall: 7216.02, 0.00255993/step, 5.14831 hours remaining, 208.609375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2760000 608.0521 1778.0090 1706.8263 92.7715 -212045.1177 18056.8874 0.0000 0.0000 34310.5675 -155492.0038 297.5590 -189802.5714 -155403.8500 298.8881 -105.4378 -74.2749 562892.7573 1.7443 1.7478 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2760000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2760000 WRITING COORDINATES TO RESTART FILE AT STEP 2760000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2760000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 7219.99 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 7219.99 LDB: =============== DONE WITH MIGRATION ================ 7219.99 LDB: ============= START OF LOAD BALANCING ============== 7220.24 LDB: Largest compute 5839 load 0.022848 is 19.1% of average load 0.119614 LDB: Average compute 0.001343 is 1.1% of average load 0.119614 LDB: TIME 7220.25 LOAD: AVG 0.119614 MAX 0.161733 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.25 MB LDB: TIME 7220.25 LOAD: AVG 0.119614 MAX 0.161733 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.457 MB LDB: TIME 7220.25 LOAD: AVG 0.119614 MAX 0.161733 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.457 MB LDB: ============== END OF LOAD BALANCING =============== 7220.25 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7220.25 PRESSURE: 2761000 -261.248 73.1143 3.45381 73.1139 -455.061 23.8041 3.45336 23.8038 -254.674 GPRESSURE: 2761000 -225.393 194.72 -16.1083 10.6841 -409.894 26.0171 35.2572 13.5012 -237.77 PRESSAVG: 2761000 15.2686 -21.7076 -42.0294 -21.7076 -12.0882 -8.39555 -42.0294 -8.39549 6.2409 GPRESSAVG: 2761000 15.357 -20.8659 -42.8385 -22.042 -12.1112 -8.53811 -41.4207 -8.23144 6.29477 TIMING: 2761000 CPU: 7218.64, 0.0026217/step Wall: 7218.64, 0.0026217/step, 5.2718 hours remaining, 209.121094 MB of memory in use. ENERGY: 2761000 596.7143 1832.9327 1735.1008 99.1602 -212110.7823 17765.5575 0.0000 0.0000 34568.3001 -155513.0166 299.7942 -190081.3167 -155415.5651 298.5227 -323.6608 -291.0188 561027.5465 3.1405 3.1802 PRESSURE: 2762000 19.9907 -97.4939 -9.15042 -97.4933 -27.9536 45.688 -9.1498 45.6869 51.2962 GPRESSURE: 2762000 91.5239 -119.845 44.8971 -77.3989 -33.7844 114.323 -22.3523 -17.418 92.4131 PRESSAVG: 2762000 33.6987 12.1511 -4.99311 12.151 -17.0843 8.58045 -4.99312 8.58045 -9.26505 GPRESSAVG: 2762000 33.512 11.7216 -4.67377 12.3244 -16.6498 8.60906 -5.07797 8.04636 -9.42364 TIMING: 2762000 CPU: 7221.2, 0.00256412/step Wall: 7221.2, 0.00256412/step, 5.15531 hours remaining, 209.527344 MB of memory in use. ENERGY: 2762000 595.4253 1821.9954 1738.2960 110.8030 -212346.4224 18236.0669 0.0000 0.0000 34440.4827 -155403.3532 298.6857 -189843.8359 -155313.7055 299.5518 14.4444 50.0509 560975.8150 2.4498 2.4795 PRESSURE: 2763000 379.037 87.33 -32.2277 87.3307 249.49 -319.481 -32.2274 -319.482 -73.2591 GPRESSURE: 2763000 396.155 171.971 -6.82882 60.2058 252.295 -355.573 -58.3887 -248.031 9.64641 PRESSAVG: 2763000 -16.5482 -17.5559 7.72577 -17.5559 -2.17485 21.1353 7.72577 21.1353 31.9886 GPRESSAVG: 2763000 -16.2001 -17.639 7.67527 -17.0516 -2.54587 20.7849 7.9226 21.3645 31.9085 TIMING: 2763000 CPU: 7223.77, 0.0025636/step Wall: 7223.77, 0.0025636/step, 5.15355 hours remaining, 209.597656 MB of memory in use. ENERGY: 2763000 578.0817 1782.2017 1736.3476 115.1078 -212508.7111 18535.7344 0.0000 0.0000 34743.8528 -155017.3851 301.3167 -189761.2379 -154914.3368 299.5783 185.0894 219.3654 560486.1993 4.4218 4.3875 PRESSURE: 2764000 10.8186 -80.5344 -103.954 -80.5324 -52.2238 23.3669 -103.953 23.3672 69.1486 GPRESSURE: 2764000 -14.8262 -68.5184 -107.816 -96.6207 23.2847 -10.2473 -84.9057 -74.2065 124.988 PRESSAVG: 2764000 -24.541 5.93398 15.0705 5.93397 27.2699 -16.1215 15.0705 -16.1215 3.70141 GPRESSAVG: 2764000 -24.8149 6.26547 14.7108 5.55347 27.2474 -15.4634 15.1122 -16.2148 3.82107 TIMING: 2764000 CPU: 7226.33, 0.00256431/step Wall: 7226.33, 0.00256431/step, 5.15427 hours remaining, 209.597656 MB of memory in use. ENERGY: 2764000 610.4588 1777.1034 1711.6797 100.8755 -212329.1993 18243.0231 0.0000 0.0000 34610.9992 -155275.0596 300.1645 -189886.0588 -155186.0680 299.7592 9.2478 44.4821 560067.8104 2.1434 2.0845 LDB: ============= START OF LOAD BALANCING ============== 7230.26 LDB: ============== END OF LOAD BALANCING =============== 7230.26 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7230.26 LDB: ============= START OF LOAD BALANCING ============== 7230.52 LDB: Largest compute 5839 load 0.022347 is 18.7% of average load 0.119715 LDB: Average compute 0.001350 is 1.1% of average load 0.119715 LDB: TIME 7230.52 LOAD: AVG 0.119715 MAX 0.160605 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.543 MB LDB: TIME 7230.52 LOAD: AVG 0.119715 MAX 0.160605 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.617 MB LDB: TIME 7230.52 LOAD: AVG 0.119715 MAX 0.160605 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.617 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7230.52 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7230.53 PRESSURE: 2765000 -12.5249 -85.1538 29.6373 -85.1537 -105.564 76.5316 29.6367 76.5324 -132.781 GPRESSURE: 2765000 -16.6198 -55.9605 -2.22124 -40.8708 -28.2209 115.419 62.0776 22.8944 -116.455 PRESSAVG: 2765000 -19.014 8.52602 -13.6362 8.52599 7.70637 18.3596 -13.6362 18.3596 25.7736 GPRESSAVG: 2765000 -18.8389 8.62683 -13.5096 8.32729 7.89749 18.2242 -13.9214 18.1006 25.3898 TIMING: 2765000 CPU: 7228.92, 0.00258371/step Wall: 7228.92, 0.00258371/step, 5.19253 hours remaining, 210.019531 MB of memory in use. ENERGY: 2765000 595.2750 1794.7571 1724.9013 92.7362 -212438.0756 18188.1875 0.0000 0.0000 34579.5102 -155462.7082 299.8914 -190042.2185 -155368.9601 298.3525 -83.6234 -53.7653 561697.5938 4.8220 4.8161 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2765000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2765000 WRITING COORDINATES TO RESTART FILE AT STEP 2765000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2765000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2766000 -78.3744 73.4631 -102.653 73.4614 186.108 49.9348 -102.652 49.9356 2.09449 GPRESSURE: 2766000 38.2647 76.4951 -148.62 15.5941 178.904 61.5195 -33.6811 0.458567 -8.25491 PRESSAVG: 2766000 4.8004 -3.35439 16.3481 -3.35441 -4.78019 14.0904 16.3481 14.0905 0.506956 GPRESSAVG: 2766000 4.61958 -4.0823 16.7713 -2.61555 -4.79688 13.8885 16.0696 14.5188 0.40111 TIMING: 2766000 CPU: 7231.49, 0.00257752/step Wall: 7231.49, 0.00257752/step, 5.17938 hours remaining, 210.343750 MB of memory in use. ENERGY: 2766000 608.7717 1786.0171 1745.0201 100.1320 -212769.0944 18476.0560 0.0000 0.0000 34509.5241 -155543.5735 299.2845 -190053.0975 -155449.3513 298.9460 36.6094 69.6380 561259.7039 0.1757 0.0746 PRESSURE: 2767000 -61.7822 22.5138 -27.6575 22.5131 -68.8788 -92.506 -27.6572 -92.5052 -121.173 GPRESSURE: 2767000 -92.3613 51.604 -10.1506 81.9969 10.9101 -84.4 12.8548 -107.358 -69.3071 PRESSAVG: 2767000 -12.3414 29.6601 10.2512 29.6601 -3.04182 7.92406 10.2512 7.92404 14.2958 GPRESSAVG: 2767000 -12.4772 30.0348 10.27 29.6576 -3.11325 7.662 10.0829 8.27832 14.5071 TIMING: 2767000 CPU: 7234.06, 0.00256409/step Wall: 7234.06, 0.00256409/step, 5.15168 hours remaining, 210.343750 MB of memory in use. ENERGY: 2767000 593.4053 1720.5794 1738.8051 106.7621 -212044.9281 18051.8588 0.0000 0.0000 34274.4047 -155559.1128 297.2454 -189833.5175 -155458.2964 299.1846 -83.9447 -50.2528 562500.4709 -0.3625 -0.3611 PRESSURE: 2768000 -99.325 71.8856 -21.0967 71.8863 45.8859 -101.703 -21.0964 -101.702 121.763 GPRESSURE: 2768000 -33.2554 0.591124 -14.1406 92.8804 60.3468 -109.582 18.3372 -45.9566 142.384 PRESSAVG: 2768000 -1.49359 -17.9358 0.33534 -17.9358 4.47557 13.0964 0.335328 13.0964 -14.0897 GPRESSAVG: 2768000 -1.73378 -18.1704 0.42813 -18.3031 4.52288 13.4083 0.288898 12.6091 -14.2905 TIMING: 2768000 CPU: 7236.62, 0.00256172/step Wall: 7236.62, 0.00256172/step, 5.14621 hours remaining, 210.343750 MB of memory in use. ENERGY: 2768000 602.4432 1754.8953 1740.5453 109.3461 -212683.0343 18468.0674 0.0000 0.0000 34419.4362 -155588.3009 298.5032 -190007.7371 -155491.1864 298.4660 22.7745 56.4919 559915.6749 -3.7026 -3.8338 LDB: ============= START OF LOAD BALANCING ============== 7240.54 LDB: ============== END OF LOAD BALANCING =============== 7240.54 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7240.54 LDB: ============= START OF LOAD BALANCING ============== 7240.8 LDB: Largest compute 5839 load 0.020294 is 17.0% of average load 0.119712 LDB: Average compute 0.001343 is 1.1% of average load 0.119712 LDB: TIME 7240.8 LOAD: AVG 0.119712 MAX 0.162472 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.629 MB LDB: TIME 7240.8 LOAD: AVG 0.119712 MAX 0.162472 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.707 MB LDB: TIME 7240.8 LOAD: AVG 0.119712 MAX 0.162472 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.707 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7240.81 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7240.81 PRESSURE: 2769000 335.275 78.4919 -46.5491 78.4926 219.252 -185.198 -46.5487 -185.198 165.725 GPRESSURE: 2769000 337.601 32.8132 -79.0817 41.3197 250.047 -163.257 -29.4168 -153.143 219.299 PRESSAVG: 2769000 44.3871 -22.8248 -2.20074 -22.8247 -3.20564 -19.5475 -2.20075 -19.5475 -7.08482 GPRESSAVG: 2769000 44.4808 -22.8072 -2.41335 -22.7067 -3.33581 -19.249 -1.55224 -19.4606 -7.34451 TIMING: 2769000 CPU: 7239.19, 0.00257412/step Wall: 7239.19, 0.00257412/step, 5.1704 hours remaining, 208.273438 MB of memory in use. ENERGY: 2769000 562.4209 1705.2616 1740.5899 107.4224 -213054.3688 18710.7434 0.0000 0.0000 34331.3534 -155896.5770 297.7393 -190227.9305 -155814.2580 298.4722 240.0840 268.9826 562107.9870 11.3656 11.2668 PRESSURE: 2770000 43.8943 136.392 111.202 136.392 14.4342 -15.8941 111.202 -15.8949 -55.9717 GPRESSURE: 2770000 31.919 80.2846 102.15 119.925 59.7024 -0.385115 101.809 -32.2521 -3.90425 PRESSAVG: 2770000 37.4475 9.43213 -6.73129 9.43212 -21.8591 4.25148 -6.73125 4.25149 -20.317 GPRESSAVG: 2770000 37.3101 9.49542 -6.57576 8.91696 -21.8787 4.07549 -7.09185 4.10185 -20.124 TIMING: 2770000 CPU: 7241.76, 0.00256503/step Wall: 7241.76, 0.00256503/step, 5.15144 hours remaining, 208.476562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2770000 587.5334 1818.9184 1723.2658 100.5975 -212655.9197 18441.6374 0.0000 0.0000 34296.3320 -155687.6353 297.4356 -189983.9672 -155595.0309 298.0044 0.7856 29.2390 562458.6335 -1.5762 -1.5642 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2770000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2770000 WRITING COORDINATES TO RESTART FILE AT STEP 2770000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2770000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2771000 -190.611 46.0822 -15.6479 46.0821 14.6408 21.4091 -15.6472 21.4085 -9.26742 GPRESSURE: 2771000 -149.795 46.9125 -36.1251 38.4592 25.0615 128.488 74.1552 -73.541 38.2741 PRESSAVG: 2771000 -39.046 17.2466 -5.87727 17.2466 41.0108 -13.1685 -5.87726 -13.1685 2.66593 GPRESSAVG: 2771000 -39.0569 17.4409 -6.48712 17.3691 41.3994 -12.9258 -5.48848 -13.267 2.39459 TIMING: 2771000 CPU: 7244.39, 0.00263704/step Wall: 7244.39, 0.00263704/step, 5.29533 hours remaining, 208.789062 MB of memory in use. ENERGY: 2771000 611.1676 1783.7515 1730.4810 100.0944 -212518.1664 18269.7544 0.0000 0.0000 34327.9148 -155695.0026 297.7095 -190022.9174 -155612.9285 297.9153 -61.7460 -28.8198 561878.9555 1.5436 1.5790 PRESSURE: 2772000 -194.19 185.468 79.5916 185.467 -77.5693 27.7788 79.5913 27.7776 -56.1436 GPRESSURE: 2772000 -169.421 200.911 10.1441 192.836 -46.5951 70.6474 107.013 -38.8378 -4.82094 PRESSAVG: 2772000 -3.95034 -13.563 -21.0537 -13.5629 1.79571 -9.73934 -21.0537 -9.73935 -0.916614 GPRESSAVG: 2772000 -4.02799 -13.6508 -20.4362 -13.5545 1.60758 -9.65573 -21.4898 -9.774 -0.654835 TIMING: 2772000 CPU: 7246.96, 0.00256217/step Wall: 7246.96, 0.00256217/step, 5.14427 hours remaining, 208.789062 MB of memory in use. ENERGY: 2772000 600.8184 1738.7748 1732.4836 110.6435 -212492.7811 18131.4044 0.0000 0.0000 34694.7882 -155483.8682 300.8912 -190178.6564 -155387.0848 299.1184 -109.3011 -73.6122 560878.6974 -1.0237 -1.0251 LDB: ============= START OF LOAD BALANCING ============== 7250.88 LDB: ============== END OF LOAD BALANCING =============== 7250.88 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7250.88 LDB: ============= START OF LOAD BALANCING ============== 7251.14 LDB: Largest compute 5839 load 0.021196 is 17.7% of average load 0.119725 LDB: Average compute 0.001345 is 1.1% of average load 0.119725 LDB: TIME 7251.14 LOAD: AVG 0.119725 MAX 0.159926 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.379 MB LDB: TIME 7251.14 LOAD: AVG 0.119725 MAX 0.159926 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.582 MB LDB: TIME 7251.14 LOAD: AVG 0.119725 MAX 0.159926 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.582 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7251.14 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7251.15 PRESSURE: 2773000 -140.235 17.6091 -135.482 17.6091 -112.778 -0.202157 -135.482 -0.203928 155.085 GPRESSURE: 2773000 -119.225 21.1902 7.49321 -25.909 -125.012 -20.5292 -235.537 -6.93749 236.366 PRESSAVG: 2773000 1.68933 16.9836 -20.8385 16.9837 14.1053 -0.0986976 -20.8385 -0.0986993 -13.7078 GPRESSAVG: 2773000 1.53771 17.2986 -20.9356 16.8923 14.2425 -0.326634 -20.6392 -0.00290198 -13.8093 TIMING: 2773000 CPU: 7249.54, 0.00257812/step Wall: 7249.54, 0.00257812/step, 5.17557 hours remaining, 209.410156 MB of memory in use. ENERGY: 2773000 607.0874 1734.6508 1741.8333 101.2217 -212452.0719 18258.7104 0.0000 0.0000 34451.5957 -155556.9727 298.7821 -190008.5684 -155463.6148 298.4164 -32.6426 -2.6238 561774.2065 0.6956 0.6570 PRESSURE: 2774000 -105.323 -176.098 -72.8933 -176.098 88.5313 -36.117 -72.8933 -36.1169 -152.164 GPRESSURE: 2774000 -36.9682 -143.096 -57.7717 -138.526 147.159 17.6726 5.2263 -144.527 -168.197 PRESSAVG: 2774000 -21.8671 0.993823 -49.8118 0.993811 42.0817 -1.78032 -49.8118 -1.78031 -13.6465 GPRESSAVG: 2774000 -21.7938 1.21225 -49.7975 1.01617 42.1056 -2.30939 -49.9357 -1.75275 -13.6021 TIMING: 2774000 CPU: 7252.1, 0.00256212/step Wall: 7252.1, 0.00256212/step, 5.14275 hours remaining, 209.410156 MB of memory in use. ENERGY: 2774000 627.6682 1771.5912 1745.9291 112.4680 -212639.0416 18368.0680 0.0000 0.0000 34555.9984 -155457.3187 299.6875 -190013.3170 -155365.8266 298.6674 -56.3186 -19.3355 561555.4092 2.1894 2.2365 PRESSURE: 2775000 -306.482 121.042 -22.4349 121.042 77.3562 -53.9504 -22.4344 -53.9508 75.4536 GPRESSURE: 2775000 -292.71 73.3207 12.7356 171.06 167.527 -119.015 -2.09962 -36.4243 57.9261 PRESSAVG: 2775000 -26.1708 -20.3173 2.59515 -20.3174 27.2778 4.94221 2.59513 4.94215 -21.0803 GPRESSAVG: 2775000 -26.3128 -20.5875 2.40322 -20.804 27.1071 5.39127 2.61333 5.38203 -21.0405 TIMING: 2775000 CPU: 7254.66, 0.00256533/step Wall: 7254.66, 0.00256533/step, 5.14847 hours remaining, 209.410156 MB of memory in use. ENERGY: 2775000 606.9457 1836.9376 1730.3869 101.1376 -212123.4027 18178.8974 0.0000 0.0000 34476.9698 -155192.1277 299.0022 -189669.0975 -155100.6026 299.4338 -51.2240 -22.4189 562550.2068 -6.6577 -6.7487 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2775000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2775000 WRITING COORDINATES TO RESTART FILE AT STEP 2775000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2775000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2776000 128.974 -52.4445 -171.102 -52.4459 1.09066 -132.093 -171.102 -132.093 27.1602 GPRESSURE: 2776000 126.491 53.0813 -167.539 -33.4695 21.6231 -168.778 -128.66 -74.1505 99.8194 PRESSAVG: 2776000 -6.12019 -7.98916 -5.0002 -7.98915 13.3985 -1.41269 -5.0002 -1.41269 -9.71607 GPRESSAVG: 2776000 -6.04442 -7.96502 -4.84988 -7.57309 13.5571 -1.38739 -5.37837 -2.00316 -9.89471 TIMING: 2776000 CPU: 7257.32, 0.00265496/step Wall: 7257.32, 0.00265496/step, 5.32761 hours remaining, 209.535156 MB of memory in use. ENERGY: 2776000 628.4921 1831.7871 1728.5247 103.8050 -212314.5155 18314.7173 0.0000 0.0000 34542.0901 -155165.0992 299.5669 -189707.1893 -155079.4675 300.0277 52.4082 82.6445 562218.0392 -0.8126 -0.7940 LDB: ============= START OF LOAD BALANCING ============== 7261.24 LDB: ============== END OF LOAD BALANCING =============== 7261.24 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7261.24 LDB: ============= START OF LOAD BALANCING ============== 7261.5 LDB: Largest compute 5839 load 0.022184 is 18.5% of average load 0.119738 LDB: Average compute 0.001348 is 1.1% of average load 0.119738 LDB: TIME 7261.5 LOAD: AVG 0.119738 MAX 0.163011 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.91 MB LDB: TIME 7261.5 LOAD: AVG 0.119738 MAX 0.163011 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.984 MB LDB: TIME 7261.5 LOAD: AVG 0.119738 MAX 0.163011 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.984 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7261.51 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7261.51 PRESSURE: 2777000 -72.8592 162.617 -31.3143 162.616 6.18869 -136.197 -31.3143 -136.198 -238.771 GPRESSURE: 2777000 -76.3594 150.453 -28.5963 129.515 80.8961 -190.08 -111.197 -31.7066 -193.479 PRESSAVG: 2777000 -16.2427 34.0115 -51.6246 34.0114 37.877 1.67424 -51.6246 1.67426 -20.6869 GPRESSAVG: 2777000 -16.2396 34.381 -51.8001 34.0284 37.7411 1.44596 -52.0879 1.965 -20.5658 TIMING: 2777000 CPU: 7259.9, 0.0025792/step Wall: 7259.9, 0.0025792/step, 5.17488 hours remaining, 208.351562 MB of memory in use. ENERGY: 2777000 623.7008 1733.5182 1729.6802 107.6758 -212129.6840 18172.4389 0.0000 0.0000 34521.1466 -155241.5235 299.3853 -189762.6701 -155145.5570 299.6358 -101.8139 -62.9808 561494.2459 0.3158 0.3119 PRESSURE: 2778000 -154.96 -84.7852 -26.4017 -84.7846 -282.856 -143.105 -26.4021 -143.104 66.2977 GPRESSURE: 2778000 -95.9649 -66.0718 -71.1084 -111.042 -345.866 -95.8119 6.54701 -108.137 171.021 PRESSAVG: 2778000 11.9381 12.344 -4.95527 12.344 -33.5532 -5.18144 -4.95527 -5.18148 3.50662 GPRESSAVG: 2778000 12.134 11.9191 -5.04716 12.0659 -33.6661 -4.79194 -4.17639 -5.29281 3.30968 TIMING: 2778000 CPU: 7262.46, 0.00256619/step Wall: 7262.46, 0.00256619/step, 5.14806 hours remaining, 208.554688 MB of memory in use. ENERGY: 2778000 546.1994 1778.9757 1717.0777 105.3210 -212005.2374 17952.6384 0.0000 0.0000 34507.9908 -155397.0344 299.2712 -189905.0251 -155305.9902 299.3970 -123.8395 -90.2698 563035.7139 -6.0361 -6.0741 PRESSURE: 2779000 66.0767 199.619 -3.01919 199.619 -84.7532 54.1364 -3.01832 54.1372 -146.365 GPRESSURE: 2779000 125.039 291.155 12.7337 120.021 -57.238 -105.971 17.4412 138.74 -143.338 PRESSAVG: 2779000 10.0642 -14.0316 -13.182 -14.0315 -35.1231 4.14784 -13.1821 4.14791 30.2927 GPRESSAVG: 2779000 10.096 -14.1379 -12.8707 -13.6654 -34.8166 4.08094 -13.4338 4.29631 30.1298 TIMING: 2779000 CPU: 7265.03, 0.00256306/step Wall: 7265.03, 0.00256306/step, 5.14108 hours remaining, 208.554688 MB of memory in use. ENERGY: 2779000 595.2115 1775.9788 1727.5385 109.6803 -212465.1180 18296.4082 0.0000 0.0000 34595.4348 -155364.8659 300.0296 -189960.3007 -155274.3450 299.1691 -55.0139 -25.1791 561363.0383 1.7446 1.8031 PRESSURE: 2780000 -42.5852 128.51 -14.3553 128.511 86.1697 -138.821 -14.3561 -138.82 -50.1693 GPRESSURE: 2780000 10.7777 156.319 51.7722 75.554 172.861 -66.2384 -18.6977 -94.1619 -71.6717 PRESSAVG: 2780000 -32.1221 39.6751 16.1706 39.6751 22.0135 -6.46641 16.1705 -6.46642 12.3157 GPRESSAVG: 2780000 -32.4009 39.9387 16.0571 39.4917 22.2181 -6.91175 16.0627 -6.52231 12.4617 TIMING: 2780000 CPU: 7267.59, 0.00256536/step Wall: 7267.59, 0.00256536/step, 5.14498 hours remaining, 208.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2780000 579.2412 1733.1555 1713.1119 107.1938 -212144.0867 18264.5574 0.0000 0.0000 34424.4795 -155322.3474 298.5469 -189746.8269 -155229.5846 299.3791 -2.1950 37.3222 563026.8218 0.7357 0.7596 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2780000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2780000 WRITING COORDINATES TO RESTART FILE AT STEP 2780000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2780000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 7271.53 LDB: ============== END OF LOAD BALANCING =============== 7271.53 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7271.53 LDB: ============= START OF LOAD BALANCING ============== 7271.79 LDB: Largest compute 5839 load 0.021825 is 18.2% of average load 0.119646 LDB: Average compute 0.001344 is 1.1% of average load 0.119646 LDB: TIME 7271.8 LOAD: AVG 0.119646 MAX 0.161398 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.613 MB LDB: TIME 7271.8 LOAD: AVG 0.119646 MAX 0.161398 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.816 MB LDB: TIME 7271.8 LOAD: AVG 0.119646 MAX 0.161398 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.816 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7271.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7271.8 PRESSURE: 2781000 -51.2416 -45.8517 94.8536 -45.8516 152.039 -99.488 94.8538 -99.4859 38.8884 GPRESSURE: 2781000 58.4069 -99.052 53.3474 0.879202 188.275 -92.0929 175.213 -27.7258 -0.0128575 PRESSAVG: 2781000 11.1863 2.43812 28.6941 2.43814 23.7311 -7.81784 28.6941 -7.81781 -28.7165 GPRESSAVG: 2781000 11.2717 2.40735 28.7003 2.65942 23.718 -7.35499 28.8511 -7.73448 -28.578 TIMING: 2781000 CPU: 7270.19, 0.00259905/step Wall: 7270.19, 0.00259905/step, 5.21182 hours remaining, 207.070312 MB of memory in use. ENERGY: 2781000 599.2180 1757.4131 1738.2350 101.5714 -212388.7598 18286.4448 0.0000 0.0000 34490.7596 -155415.1178 299.1218 -189905.8774 -155336.8452 299.3329 46.5620 82.2230 560693.1581 2.0670 2.1372 PRESSURE: 2782000 -17.323 9.05008 144.49 9.04826 -64.0735 -17.881 144.488 -17.8798 -158.693 GPRESSURE: 2782000 25.1178 118.298 205.342 -19.7217 -19.81 -88.6557 115.04 42.0856 -122.937 PRESSAVG: 2782000 1.61673 22.9961 1.43664 22.9961 12.1302 -2.35902 1.43665 -2.35899 -0.525173 GPRESSAVG: 2782000 1.74779 22.7913 1.32635 22.7055 11.9185 -1.89386 1.70113 -2.57337 -0.371468 TIMING: 2782000 CPU: 7272.75, 0.00256105/step Wall: 7272.75, 0.00256105/step, 5.13491 hours remaining, 207.070312 MB of memory in use. ENERGY: 2782000 632.2593 1731.2678 1721.5011 102.1258 -212348.0811 18174.8625 0.0000 0.0000 34246.7983 -155739.2664 297.0060 -189986.0647 -155644.9240 298.3797 -80.0299 -39.2098 562174.4025 4.4072 4.4316 PRESSURE: 2783000 45.9561 140.216 146.303 140.216 96.5288 -14.1336 146.303 -14.133 -41.2105 GPRESSURE: 2783000 111.523 88.7464 195.972 150.661 145.933 -81.2807 126.893 -41.6519 -45.7548 PRESSAVG: 2783000 10.9463 3.34965 12.885 3.34966 -26.8128 -23.3503 12.885 -23.3503 18.0112 GPRESSAVG: 2783000 10.9293 3.18164 13.4006 3.33052 -26.6171 -24.088 12.4823 -22.5206 17.9664 TIMING: 2783000 CPU: 7275.31, 0.00255914/step Wall: 7275.31, 0.00255914/step, 5.13036 hours remaining, 207.070312 MB of memory in use. ENERGY: 2783000 597.5027 1720.8558 1713.9887 111.0875 -212447.0929 18403.4432 0.0000 0.0000 34439.8467 -155460.3684 298.6802 -189900.2151 -155373.4970 298.6087 33.7581 70.5671 563528.6489 0.7149 0.7595 PRESSURE: 2784000 -248.152 -24.6827 -64.3733 -24.6811 -196.189 -61.601 -64.3727 -61.6005 101.083 GPRESSURE: 2784000 -137.05 -43.7139 -61.5399 20.9513 -166.474 45.9234 8.5005 -134.338 70.3372 PRESSAVG: 2784000 12.1136 -12.2518 -21.5432 -12.2519 11.7794 -31.6709 -21.5431 -31.6708 -30.266 GPRESSAVG: 2784000 12.4356 -12.233 -21.6979 -12.1785 11.7457 -31.0882 -21.37 -32.4117 -30.4155 TIMING: 2784000 CPU: 7277.87, 0.00255923/step Wall: 7277.87, 0.00255923/step, 5.12983 hours remaining, 207.070312 MB of memory in use. ENERGY: 2784000 602.8388 1803.3566 1715.7501 112.7617 -212054.2259 18032.5480 0.0000 0.0000 34442.5714 -155344.3995 298.7038 -189786.9709 -155252.9089 299.1211 -114.4193 -77.7289 561643.6483 -2.1243 -2.0781 LDB: ============= START OF LOAD BALANCING ============== 7281.79 LDB: ============== END OF LOAD BALANCING =============== 7281.79 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7281.79 LDB: ============= START OF LOAD BALANCING ============== 7282.05 LDB: Largest compute 5839 load 0.022604 is 18.9% of average load 0.119742 LDB: Average compute 0.001343 is 1.1% of average load 0.119742 LDB: TIME 7282.06 LOAD: AVG 0.119742 MAX 0.163715 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.352 MB LDB: TIME 7282.06 LOAD: AVG 0.119742 MAX 0.163715 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.352 MB LDB: TIME 7282.06 LOAD: AVG 0.119742 MAX 0.163715 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.352 MB LDB: ============== END OF LOAD BALANCING =============== 7282.06 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7282.06 PRESSURE: 2785000 -24.6988 46.4919 17.1334 46.4906 41.6977 88.2694 17.1347 88.2682 -66.0706 GPRESSURE: 2785000 -39.9901 20.2672 -6.30337 -26.1794 66.677 91.0695 -17.2141 115.337 28.5111 PRESSAVG: 2785000 -27.2397 -18.4526 13.0985 -18.4526 10.3695 -19.0599 13.0986 -19.0598 15.4233 GPRESSAVG: 2785000 -27.6258 -18.4321 13.2802 -18.8497 10.4778 -19.0084 12.7549 -19.074 16.1201 TIMING: 2785000 CPU: 7280.45, 0.00258165/step Wall: 7280.45, 0.00258165/step, 5.17405 hours remaining, 208.671875 MB of memory in use. ENERGY: 2785000 578.9240 1722.7458 1729.7521 100.9489 -212012.9053 18073.1802 0.0000 0.0000 34624.0915 -155183.2628 300.2781 -189807.3543 -155088.6971 299.5514 -16.3572 18.3993 560823.9083 -0.4823 -0.3426 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2785000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2785000 WRITING COORDINATES TO RESTART FILE AT STEP 2785000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2785000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2786000 -220.735 -56.2185 96.9957 -56.2179 -45.9248 51.2484 96.9953 51.2475 -167.631 GPRESSURE: 2786000 -198.868 -57.011 60.1951 -50.3964 7.34984 94.2905 117.396 -63.2551 -146.502 PRESSAVG: 2786000 -10.9046 -26.9702 14.2113 -26.9702 37.7666 -13.5404 14.2113 -13.5403 -0.851163 GPRESSAVG: 2786000 -10.7888 -27.0151 13.9952 -26.7461 38.0673 -13.5165 14.7064 -13.4111 -1.17286 TIMING: 2786000 CPU: 7283.09, 0.00263389/step Wall: 7283.09, 0.00263389/step, 5.27803 hours remaining, 208.875000 MB of memory in use. ENERGY: 2786000 583.7497 1736.6308 1712.5948 106.0574 -211839.1018 18121.6997 0.0000 0.0000 34520.6567 -155057.7127 299.3810 -189578.3694 -154965.3686 299.9546 -144.7638 -112.6735 564095.0069 8.6703 8.7019 PRESSURE: 2787000 32.6921 133.616 84.7709 133.616 34.1494 23.811 84.7705 23.8096 -6.09734 GPRESSURE: 2787000 107.405 257.871 101.681 119.668 9.70535 7.21741 54.4619 62.9312 33.0029 PRESSAVG: 2787000 -26.6822 28.3598 8.02372 28.3598 6.95523 -18.2052 8.0237 -18.2051 1.45741 GPRESSAVG: 2787000 -26.8062 28.5727 8.03794 29.2339 6.85454 -18.0063 7.57885 -18.4163 1.89179 TIMING: 2787000 CPU: 7285.66, 0.00257006/step Wall: 7285.66, 0.00257006/step, 5.14941 hours remaining, 208.875000 MB of memory in use. ENERGY: 2787000 607.2478 1779.8163 1735.6409 109.1958 -212203.8664 18308.9482 0.0000 0.0000 34463.9469 -155199.0704 298.8892 -189663.0173 -155101.4152 299.7711 20.2481 50.0378 562548.9716 -6.0898 -6.0200 PRESSURE: 2788000 42.8333 80.7397 55.4808 80.741 11.9239 21.4538 55.4807 21.4543 45.6528 GPRESSURE: 2788000 27.3122 109.73 65.4833 24.8897 72.0514 6.08297 97.1157 17.3559 100.577 PRESSAVG: 2788000 0.157467 10.5384 -8.66575 10.5383 -5.64978 16.3143 -8.66577 16.3143 -11.0754 GPRESSAVG: 2788000 0.148707 10.4441 -8.91563 9.99629 -5.56074 15.9648 -8.21417 16.3147 -11.2918 TIMING: 2788000 CPU: 7288.22, 0.00256734/step Wall: 7288.22, 0.00256734/step, 5.14324 hours remaining, 208.859375 MB of memory in use. ENERGY: 2788000 599.1310 1770.2168 1709.9633 97.8020 -212287.4477 18231.4235 0.0000 0.0000 34644.3801 -155234.5310 300.4540 -189878.9112 -155143.9906 299.7542 33.4700 66.6470 562461.5911 -5.5226 -5.5679 LDB: ============= START OF LOAD BALANCING ============== 7292.15 LDB: ============== END OF LOAD BALANCING =============== 7292.15 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7292.15 LDB: ============= START OF LOAD BALANCING ============== 7292.41 LDB: Largest compute 5839 load 0.022575 is 18.9% of average load 0.119723 LDB: Average compute 0.001343 is 1.1% of average load 0.119723 LDB: TIME 7292.41 LOAD: AVG 0.119723 MAX 0.166404 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.078 MB LDB: TIME 7292.41 LOAD: AVG 0.119723 MAX 0.166404 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.281 MB LDB: TIME 7292.41 LOAD: AVG 0.119723 MAX 0.166404 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.281 MB LDB: ============== END OF LOAD BALANCING =============== 7292.41 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7292.42 PRESSURE: 2789000 -0.922023 78.9302 110.33 78.9297 23.6595 11.2593 110.33 11.2589 155.16 GPRESSURE: 2789000 38.65 178.095 -9.32927 36.3718 71.3619 21.2085 194.894 5.19155 156.881 PRESSAVG: 2789000 35.8778 -19.8697 -7.37692 -19.8697 -42.1939 16.5387 -7.37691 16.5387 19.5065 GPRESSAVG: 2789000 35.7042 -20.0452 -7.38237 -20.0591 -42.1904 16.522 -7.43131 16.9797 19.7304 TIMING: 2789000 CPU: 7290.8, 0.00258121/step Wall: 7290.8, 0.00258121/step, 5.17032 hours remaining, 208.042969 MB of memory in use. ENERGY: 2789000 572.2096 1824.5722 1782.6732 101.5289 -212436.9120 18449.9997 0.0000 0.0000 34540.4192 -155165.5093 299.5524 -189705.9285 -155073.8302 299.6764 59.2993 88.9643 561961.9467 4.3968 4.4147 PRESSURE: 2790000 -241.146 -22.5855 -155.516 -22.5861 -81.7359 49.1544 -155.517 49.1523 -226.376 GPRESSURE: 2790000 -188.439 -5.36964 -132.824 14.226 -59.3626 64.5051 -146.118 80.0203 -192.161 PRESSAVG: 2790000 -4.53721 -0.303301 -3.05826 -0.303279 32.9749 10.3515 -3.05824 10.3515 -31.368 GPRESSAVG: 2790000 -4.19423 -0.205027 -2.91304 -0.347211 33.3825 10.1494 -3.64587 10.0982 -31.7176 TIMING: 2790000 CPU: 7293.37, 0.00256806/step Wall: 7293.37, 0.00256806/step, 5.14326 hours remaining, 208.246094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2790000 600.8272 1772.2353 1735.0645 102.2651 -211599.6232 17893.9102 0.0000 0.0000 34584.8071 -154910.5138 299.9374 -189495.3208 -154823.7567 300.1562 -183.0860 -146.6543 561971.7204 -0.9768 -0.8431 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2790000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2790000 WRITING COORDINATES TO RESTART FILE AT STEP 2790000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2790000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2791000 0.57089 60.2324 4.22706 60.2321 -107.063 19.2728 4.22776 19.2729 -173.37 GPRESSURE: 2791000 -14.771 114.197 3.0455 76.1317 -53.6114 -30.381 28.7051 104.017 -106.115 PRESSAVG: 2791000 -0.347646 20.1392 -22.4399 20.1392 0.552622 -2.16552 -22.4399 -2.16554 5.66116 GPRESSAVG: 2791000 -0.569974 20.3549 -22.9315 20.3819 0.710231 -2.09129 -21.9548 -1.63618 5.85204 TIMING: 2791000 CPU: 7295.98, 0.00260472/step Wall: 7295.98, 0.00260472/step, 5.21594 hours remaining, 208.246094 MB of memory in use. ENERGY: 2791000 599.5223 1739.5828 1750.2046 94.5748 -211942.8442 18176.3842 0.0000 0.0000 34564.7004 -155017.8751 299.7630 -189582.5755 -154928.7204 300.2885 -93.2874 -58.1657 563680.5500 1.9554 1.9974 PRESSURE: 2792000 47.1289 -132.075 82.4503 -132.074 -239.384 28.1798 82.4501 28.1807 -215.842 GPRESSURE: 2792000 85.0315 -70.6735 28.7532 -148.385 -210.045 -55.3134 83.1736 119.588 -178.871 PRESSAVG: 2792000 16.0822 -9.17181 7.5103 -9.17182 -2.58016 -30.8259 7.51029 -30.8259 13.9244 GPRESSAVG: 2792000 15.9584 -9.57639 8.08665 -9.24493 -2.82142 -30.6424 7.54323 -31.2742 14.2198 TIMING: 2792000 CPU: 7298.55, 0.00257281/step Wall: 7298.55, 0.00257281/step, 5.15134 hours remaining, 208.246094 MB of memory in use. ENERGY: 2792000 585.8284 1797.7440 1733.2980 89.5597 -211759.4617 18022.2146 0.0000 0.0000 34348.3678 -155182.4493 297.8869 -189530.8172 -155097.6693 299.7605 -136.0322 -101.2949 562341.8114 9.1421 9.1190 LDB: ============= START OF LOAD BALANCING ============== 7302.48 LDB: ============== END OF LOAD BALANCING =============== 7302.48 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7302.48 LDB: ============= START OF LOAD BALANCING ============== 7302.74 LDB: Largest compute 5839 load 0.022504 is 18.8% of average load 0.119720 LDB: Average compute 0.001348 is 1.1% of average load 0.119720 LDB: TIME 7302.74 LOAD: AVG 0.11972 MAX 0.160779 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.555 MB LDB: TIME 7302.74 LOAD: AVG 0.11972 MAX 0.160779 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.555 MB LDB: TIME 7302.74 LOAD: AVG 0.11972 MAX 0.160779 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.555 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7302.74 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7302.75 PRESSURE: 2793000 -304.817 -52.945 -114.806 -52.9445 -43.1764 -107.628 -114.806 -107.628 -238.85 GPRESSURE: 2793000 -305.613 -74.4569 -13.252 42.4307 46.631 -99.3822 -69.2324 -221.028 -223.956 PRESSAVG: 2793000 1.7344 -10.5169 -26.6172 -10.5169 7.83599 -19.2828 -26.6172 -19.2828 -21.6431 GPRESSAVG: 2793000 1.899 -10.1919 -26.3684 -10.6971 7.76101 -18.8686 -26.3507 -19.4517 -21.9629 TIMING: 2793000 CPU: 7301.14, 0.00258896/step Wall: 7301.14, 0.00258896/step, 5.18295 hours remaining, 207.910156 MB of memory in use. ENERGY: 2793000 594.2043 1700.7889 1735.0323 98.4924 -212153.0164 17980.4214 0.0000 0.0000 34623.4437 -155420.6335 300.2725 -190044.0772 -155326.0961 299.1060 -195.6144 -160.9793 562139.5228 -4.0242 -4.1010 PRESSURE: 2794000 -73.8693 -20.9647 95.1386 -20.9638 -20.1486 -127.961 95.1393 -127.961 -141.813 GPRESSURE: 2794000 -7.31543 21.5822 70.7997 -114.011 -6.18946 -194.828 64.8709 -86.1099 -129.647 PRESSAVG: 2794000 -5.92062 11.8844 1.01593 11.8844 -10.2237 4.33198 1.01595 4.33199 31.5873 GPRESSAVG: 2794000 -6.12605 11.57 0.467567 12.0867 -10.3116 4.2566 1.24103 4.22947 31.586 TIMING: 2794000 CPU: 7303.7, 0.00256368/step Wall: 7303.7, 0.00256368/step, 5.13163 hours remaining, 208.113281 MB of memory in use. ENERGY: 2794000 592.4603 1755.6357 1734.1311 99.5240 -212024.5516 18174.1523 0.0000 0.0000 34400.7394 -155267.9086 298.3411 -189668.6481 -155172.5863 298.7542 -78.6104 -47.7172 562590.3943 5.1476 5.0494 PRESSURE: 2795000 83.4111 -49.1241 9.10944 -49.1243 60.6873 56.095 9.11047 56.0955 209.831 GPRESSURE: 2795000 142.768 -50.4208 92.0139 -50.8166 104.584 52.223 -60.295 -0.760869 204.663 PRESSAVG: 2795000 -3.53631 -0.781056 -12.2163 -0.781034 -14.5987 -3.4808 -12.2163 -3.4808 4.82383 GPRESSAVG: 2795000 -3.4788 -0.763685 -11.7612 -0.729523 -14.6208 -3.60954 -12.3722 -3.35378 4.74929 TIMING: 2795000 CPU: 7306.27, 0.00256593/step Wall: 7306.27, 0.00256593/step, 5.13542 hours remaining, 208.183594 MB of memory in use. ENERGY: 2795000 616.7743 1740.3967 1724.2774 106.2393 -212469.0641 18584.3523 0.0000 0.0000 34627.8886 -155069.1356 300.3110 -189697.0241 -154978.0690 299.8671 117.9766 150.6717 564185.9973 -4.4371 -4.4501 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2795000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2795000 WRITING COORDINATES TO RESTART FILE AT STEP 2795000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2795000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2796000 0.567638 56.8658 54.1414 56.8659 -181.761 -197.303 54.1424 -197.303 19.1294 GPRESSURE: 2796000 -18.6757 91.7286 117.787 144.697 -128.235 -140.976 -31.3825 -229.046 83.0515 PRESSAVG: 2796000 18.1404 -31.5169 -2.68296 -31.5169 -25.0249 16.9471 -2.68298 16.9472 -6.66859 GPRESSAVG: 2796000 18.198 -31.2685 -2.72774 -31.7244 -24.9137 16.9745 -2.73277 17.2358 -6.75372 TIMING: 2796000 CPU: 7308.85, 0.00258531/step Wall: 7308.85, 0.00258531/step, 5.17349 hours remaining, 208.238281 MB of memory in use. ENERGY: 2796000 587.5449 1798.7588 1725.5572 89.4919 -211881.8004 18174.3303 0.0000 0.0000 34624.4397 -154881.6776 300.2811 -189506.1173 -154782.0122 300.6399 -54.0214 -21.2865 562616.2343 -4.5177 -4.4898 LDB: ============= START OF LOAD BALANCING ============== 7312.78 LDB: ============== END OF LOAD BALANCING =============== 7312.78 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7312.78 LDB: ============= START OF LOAD BALANCING ============== 7313.04 LDB: Largest compute 5839 load 0.022171 is 18.5% of average load 0.119651 LDB: Average compute 0.001338 is 1.1% of average load 0.119651 LDB: TIME 7313.04 LOAD: AVG 0.119651 MAX 0.163286 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.148 MB LDB: TIME 7313.04 LOAD: AVG 0.119651 MAX 0.163286 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.148 MB LDB: TIME 7313.04 LOAD: AVG 0.119651 MAX 0.163286 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.148 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7313.04 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7313.05 PRESSURE: 2797000 25.4943 -18.2997 -88.1096 -18.3001 -23.0922 14.3717 -88.1096 14.3714 211.467 GPRESSURE: 2797000 113.693 4.45706 -154.527 67.9907 -24.2148 59.9174 -148.861 -47.9046 231.777 PRESSAVG: 2797000 14.5403 23.5729 -38.5041 23.5729 14.0408 19.1516 -38.5041 19.1516 -13.2881 GPRESSAVG: 2797000 14.7791 23.6214 -38.6102 23.6694 14.0736 19.0165 -38.2137 19.3484 -13.2272 TIMING: 2797000 CPU: 7311.43, 0.00257904/step Wall: 7311.43, 0.00257904/step, 5.16022 hours remaining, 207.695312 MB of memory in use. ENERGY: 2797000 554.8677 1790.9835 1730.5371 109.8485 -212240.0385 18379.9917 0.0000 0.0000 34543.4875 -155130.3225 299.5790 -189673.8099 -155043.4273 300.3344 71.2899 107.0849 562197.1369 5.0977 5.2085 PRESSURE: 2798000 35.4391 124.925 40.6124 124.926 68.2098 -18.0101 40.6129 -18.0098 -26.5602 GPRESSURE: 2798000 65.1282 132.693 -30.1965 146.871 54.5541 -33.5 70.9185 -67.1875 61.1114 PRESSAVG: 2798000 -72.651 11.281 -25.5538 11.281 17.7336 26.6914 -25.5538 26.6914 57.9807 GPRESSAVG: 2798000 -72.891 11.251 -25.7662 11.2557 17.7867 26.713 -25.6071 26.5262 58.1932 TIMING: 2798000 CPU: 7313.99, 0.00256221/step Wall: 7313.99, 0.00256221/step, 5.12585 hours remaining, 207.695312 MB of memory in use. ENERGY: 2798000 579.2069 1775.5623 1723.8543 96.7502 -212515.1817 18354.3344 0.0000 0.0000 34473.2803 -155512.1933 298.9702 -189985.4736 -155419.6938 299.6674 25.6962 60.2646 561613.9668 1.0211 1.0296 PRESSURE: 2799000 46.846 -17.2545 -46.8426 -17.2544 92.4539 -113.219 -46.8434 -113.22 90.2157 GPRESSURE: 2799000 69.925 -0.164087 -65.7861 -41.0954 161.674 -160.309 -65.3348 -63.9735 93.1505 PRESSAVG: 2799000 -7.33565 -12.8097 -1.39993 -12.8097 -10.6765 13.1304 -1.39993 13.1303 11.6496 GPRESSAVG: 2799000 -7.09455 -12.8195 -1.52229 -12.6804 -10.7071 13.1977 -0.911566 13.2909 11.558 TIMING: 2799000 CPU: 7316.55, 0.00255724/step Wall: 7316.55, 0.00255724/step, 5.1152 hours remaining, 207.695312 MB of memory in use. ENERGY: 2799000 600.3523 1823.0573 1734.1125 90.5662 -212761.9597 18357.2454 0.0000 0.0000 34504.4190 -155652.2070 299.2402 -190156.6260 -155556.1114 298.8936 76.5052 108.2497 562059.2164 -2.1209 -2.0812 PRESSURE: 2800000 -266.665 -57.3215 -62.7362 -57.3221 -32.0485 32.7063 -62.7366 32.7063 -289.3 GPRESSURE: 2800000 -174.859 -19.7026 -104.164 -67.5239 -37.4398 11.9679 -72.2616 19.9312 -275.18 PRESSAVG: 2800000 28.8653 9.88953 0.152191 9.88958 3.49771 -4.06936 0.152202 -4.06932 -21.3386 GPRESSAVG: 2800000 28.7702 9.83194 0.456569 10.3107 3.80059 -4.47393 -0.225349 -3.63829 -21.4349 TIMING: 2800000 CPU: 7319.11, 0.00255614/step Wall: 7319.11, 0.00255614/step, 5.11228 hours remaining, 207.695312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2800000 582.3386 1744.5200 1709.5077 123.1945 -212260.1003 18014.4478 0.0000 0.0000 34545.0112 -155541.0805 299.5923 -190086.0916 -155449.0094 298.3685 -196.0047 -162.4927 561738.2435 3.6748 3.7120 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2800000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2800000 WRITING COORDINATES TO RESTART FILE AT STEP 2800000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2800000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 7323.09 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 7323.09 LDB: =============== DONE WITH MIGRATION ================ 7323.09 LDB: ============= START OF LOAD BALANCING ============== 7323.35 LDB: Largest compute 5839 load 0.021850 is 18.3% of average load 0.119708 LDB: Average compute 0.001342 is 1.1% of average load 0.119708 LDB: TIME 7323.35 LOAD: AVG 0.119708 MAX 0.161023 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.492 MB LDB: TIME 7323.35 LOAD: AVG 0.119708 MAX 0.161023 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.734 MB LDB: TIME 7323.35 LOAD: AVG 0.119708 MAX 0.161023 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.734 MB LDB: ============== END OF LOAD BALANCING =============== 7323.36 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7323.36 PRESSURE: 2801000 -0.486154 -21.1612 21.8781 -21.1622 28.7727 6.97634 21.8773 6.97608 -148.715 GPRESSURE: 2801000 19.0507 -8.28434 -41.0253 -9.82431 53.0472 6.60619 20.3828 9.68123 -94.8024 PRESSAVG: 2801000 -5.78247 18.7616 -9.27185 18.7617 -32.1165 11.0273 -9.27182 11.0273 34.8795 GPRESSAVG: 2801000 -6.10875 18.4234 -9.30943 18.7025 -32.0598 11.6679 -8.94967 10.5714 35.0737 TIMING: 2801000 CPU: 7321.75, 0.00263826/step Wall: 7321.75, 0.00263826/step, 5.2758 hours remaining, 208.312500 MB of memory in use. ENERGY: 2801000 598.0943 1746.4531 1714.8592 104.1554 -212166.7351 18177.2960 0.0000 0.0000 34583.2846 -155242.5925 299.9242 -189825.8770 -155145.7812 299.1703 -40.1429 -7.5682 563653.8633 -1.0065 -1.0316 PRESSURE: 2802000 -278.153 -127.885 -62.659 -127.884 -165.1 5.06608 -62.6576 5.06661 -332.648 GPRESSURE: 2802000 -274.449 -98.023 -78.4861 -128.437 -118.033 -27.8048 3.09153 35.0162 -292.099 PRESSAVG: 2802000 -36.1609 4.706 15.8623 4.70599 30.664 6.19989 15.8624 6.19988 10.9084 GPRESSAVG: 2802000 -35.7305 5.15178 15.7057 4.44899 30.4701 5.4706 15.8377 6.31671 10.9443 TIMING: 2802000 CPU: 7324.31, 0.00256412/step Wall: 7324.31, 0.00256412/step, 5.12683 hours remaining, 208.515625 MB of memory in use. ENERGY: 2802000 605.2793 1815.4393 1735.9781 103.7959 -211583.7993 17771.4271 0.0000 0.0000 34479.4770 -155072.4027 299.0239 -189551.8798 -154980.5419 299.4378 -258.6338 -228.1936 562884.5454 1.8038 1.8946 PRESSURE: 2803000 -282.278 118.621 -41.3489 118.621 96.0273 -69.2977 -41.3483 -69.2983 -307.501 GPRESSURE: 2803000 -220.093 132.957 -72.4708 102.344 63.2857 -85.8672 -37.4399 -74.8731 -243.955 PRESSAVG: 2803000 50.2906 -8.69106 -7.82466 -8.69105 -55.7302 -5.84469 -7.82468 -5.84473 -6.53176 GPRESSAVG: 2803000 50.2566 -9.1193 -7.6113 -8.5159 -55.6 -5.35719 -7.7335 -5.86606 -6.49101 TIMING: 2803000 CPU: 7326.87, 0.00256279/step Wall: 7326.87, 0.00256279/step, 5.12344 hours remaining, 208.515625 MB of memory in use. ENERGY: 2803000 581.3370 1770.4561 1723.2446 97.4091 -212271.7737 18021.2699 0.0000 0.0000 34410.9144 -155667.1427 298.4293 -190078.0571 -155581.2194 299.0640 -164.5839 -133.5875 562238.1166 -3.9905 -3.9448 PRESSURE: 2804000 -151.553 156.609 117.038 156.61 -65.9274 34.3685 117.037 34.3687 -96.6457 GPRESSURE: 2804000 -79.6241 185.065 40.2718 169.285 -10.2276 -40.3979 81.9597 115.383 -133.927 PRESSAVG: 2804000 34.5479 19.9095 0.232517 19.9095 5.70151 -2.6843 0.232535 -2.6843 -37.6764 GPRESSAVG: 2804000 34.7409 20.2805 0.558037 19.7325 5.53305 -2.42574 -0.343672 -2.87201 -37.6048 TIMING: 2804000 CPU: 7329.44, 0.00256349/step Wall: 7329.44, 0.00256349/step, 5.12413 hours remaining, 208.531250 MB of memory in use. ENERGY: 2804000 593.8766 1784.3239 1720.8591 101.4031 -212197.1157 18175.6090 0.0000 0.0000 34551.2232 -155269.8207 299.6461 -189821.0439 -155171.2889 299.0368 -104.7088 -74.5930 562418.6017 0.8576 0.8897 LDB: ============= START OF LOAD BALANCING ============== 7333.36 LDB: ============== END OF LOAD BALANCING =============== 7333.36 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7333.36 LDB: ============= START OF LOAD BALANCING ============== 7333.62 LDB: Largest compute 5840 load 0.021042 is 17.6% of average load 0.119764 LDB: Average compute 0.001335 is 1.1% of average load 0.119764 LDB: TIME 7333.62 LOAD: AVG 0.119764 MAX 0.164383 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.809 MB LDB: TIME 7333.62 LOAD: AVG 0.119764 MAX 0.164383 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.016 MB LDB: TIME 7333.62 LOAD: AVG 0.119764 MAX 0.164383 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.016 MB LDB: ============== END OF LOAD BALANCING =============== 7333.63 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7333.63 PRESSURE: 2805000 -87.7052 -9.2562 -78.3937 -9.25578 249.176 127.723 -78.3944 127.724 162.404 GPRESSURE: 2805000 -27.725 -24.0881 -69.5819 -17.9072 268.629 138.246 -59.5616 181.003 173.828 PRESSAVG: 2805000 -9.59495 16.2939 0.0626998 16.2939 25.0741 -26.7126 0.0627132 -26.7126 -10.5989 GPRESSAVG: 2805000 -9.61488 16.7543 -0.42192 15.955 25.0832 -27.7243 0.328095 -26.3578 -10.7053 TIMING: 2805000 CPU: 7332.02, 0.00258615/step Wall: 7332.02, 0.00258615/step, 5.16872 hours remaining, 208.406250 MB of memory in use. ENERGY: 2805000 575.2427 1786.7160 1710.3614 110.8564 -212171.7629 18369.6780 0.0000 0.0000 34617.9152 -155000.9931 300.2245 -189618.9083 -154913.5740 299.3538 107.9580 138.2438 562671.4573 1.6267 1.5877 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2805000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2805000 WRITING COORDINATES TO RESTART FILE AT STEP 2805000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2805000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2806000 57.5819 -4.18795 -88.0766 -4.1867 80.6184 51.5171 -88.0773 51.5147 -73.2292 GPRESSURE: 2806000 75.843 53.7917 -130.17 -36.5804 151.895 55.2445 -104.378 -1.46414 -70.2115 PRESSAVG: 2806000 20.1547 3.10894 -4.66561 3.10894 2.09286 -13.9804 -4.66559 -13.9804 -31.9181 GPRESSAVG: 2806000 20.1272 2.92864 -4.26593 3.04087 1.92651 -13.3365 -4.96072 -14.2253 -31.7222 TIMING: 2806000 CPU: 7334.63, 0.00260296/step Wall: 7334.63, 0.00260296/step, 5.20157 hours remaining, 208.476562 MB of memory in use. ENERGY: 2806000 568.9611 1819.0822 1734.4948 99.1336 -212159.3656 18218.8909 0.0000 0.0000 34735.9398 -154982.8632 301.2481 -189718.8030 -154894.2082 299.9130 21.6570 52.5087 562585.3467 -3.2235 -3.2229 PRESSURE: 2807000 142.577 15.7936 44.5274 15.7943 11.6365 15.4056 44.5288 15.4058 -51.9008 GPRESSURE: 2807000 137.606 -45.2777 77.2264 40.7122 58.5205 -53.3237 91.4664 53.3184 18.71 PRESSAVG: 2807000 28.5909 -7.14894 -4.03036 -7.1489 -19.7546 -17.4049 -4.0304 -17.4049 -10.3443 GPRESSAVG: 2807000 28.5521 -7.18073 -3.94251 -6.38811 -19.6929 -17.7932 -4.25104 -17.1951 -10.6791 TIMING: 2807000 CPU: 7337.19, 0.00256797/step Wall: 7337.19, 0.00256797/step, 5.13095 hours remaining, 208.476562 MB of memory in use. ENERGY: 2807000 598.1351 1776.3630 1726.3170 98.2090 -212357.4549 18355.7029 0.0000 0.0000 34655.9305 -155146.7975 300.5542 -189802.7279 -155065.2779 300.0615 34.1043 71.6122 562320.2242 -0.5027 -0.6066 PRESSURE: 2808000 -220.315 52.3986 -59.4289 52.3979 -174.216 -4.69082 -59.4286 -4.6889 189.032 GPRESSURE: 2808000 -131.095 60.9778 -61.6715 -10.2939 -115.718 -8.48949 -104.789 34.8837 136.23 PRESSAVG: 2808000 11.9405 3.06965 -34.0589 3.06967 -14.6147 -1.23793 -34.0589 -1.23797 1.87676 GPRESSAVG: 2808000 11.9995 2.85094 -34.0552 2.73925 -14.8598 -0.254754 -33.8357 -1.73581 2.09773 TIMING: 2808000 CPU: 7339.76, 0.00256824/step Wall: 7339.76, 0.00256824/step, 5.13078 hours remaining, 208.531250 MB of memory in use. ENERGY: 2808000 583.4815 1794.8657 1731.8168 107.6149 -212082.5372 18265.0782 0.0000 0.0000 34340.6983 -155258.9818 297.8203 -189599.6801 -155170.3234 299.5607 -68.4998 -36.8609 563028.4111 -0.2658 -0.2542 LDB: ============= START OF LOAD BALANCING ============== 7343.68 LDB: ============== END OF LOAD BALANCING =============== 7343.68 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7343.69 LDB: ============= START OF LOAD BALANCING ============== 7343.94 LDB: Largest compute 5841 load 0.020489 is 17.1% of average load 0.119823 LDB: Average compute 0.001345 is 1.1% of average load 0.119823 LDB: TIME 7343.95 LOAD: AVG 0.119823 MAX 0.161736 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.949 MB LDB: TIME 7343.95 LOAD: AVG 0.119823 MAX 0.161736 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.949 MB LDB: TIME 7343.95 LOAD: AVG 0.119823 MAX 0.161736 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.949 MB LDB: ============== END OF LOAD BALANCING =============== 7343.95 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7343.95 PRESSURE: 2809000 -35.1612 127.81 -21.7076 127.811 -575.905 23.1077 -21.7079 23.1069 -65.2335 GPRESSURE: 2809000 -11.3081 134.93 11.9931 82.8649 -514.805 -2.07441 -20.8308 -9.09182 -45.5747 PRESSAVG: 2809000 8.82126 -5.41541 -6.1773 -5.41539 -7.1792 9.45698 -6.17725 9.457 12.1716 GPRESSAVG: 2809000 8.95097 -5.41547 -6.25853 -5.21615 -7.11039 8.5102 -6.33433 9.42342 12.0712 TIMING: 2809000 CPU: 7342.34, 0.0025791/step Wall: 7342.34, 0.0025791/step, 5.15176 hours remaining, 209.437500 MB of memory in use. ENERGY: 2809000 567.4151 1833.0186 1756.2370 105.0521 -212203.0221 17852.1005 0.0000 0.0000 34545.9673 -155543.2314 299.6005 -190089.1987 -155451.3981 299.4962 -225.4332 -190.5625 560586.8962 4.6046 4.6373 PRESSURE: 2810000 -52.4393 198.558 115.371 198.556 -43.9902 23.6155 115.371 23.6151 -231.585 GPRESSURE: 2810000 19.5067 281.166 123.135 151.377 12.1434 33.9559 141.524 -53.8886 -246.661 PRESSAVG: 2810000 14.9473 17.1969 6.0282 17.1969 -21.5154 -18.6936 6.02818 -18.6936 4.51375 GPRESSAVG: 2810000 14.9418 17.1473 5.92848 17.2554 -21.3602 -18.5612 5.71983 -18.6488 4.3022 TIMING: 2810000 CPU: 7344.91, 0.002571/step Wall: 7344.91, 0.002571/step, 5.13485 hours remaining, 209.437500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2810000 615.8353 1781.2719 1715.9209 96.0175 -212302.6615 18217.5800 0.0000 0.0000 34524.6237 -155351.4122 299.4154 -189876.0359 -155256.9083 299.3462 -109.3382 -71.6702 562553.1559 -0.6848 -0.7054 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2810000 WRITING VELOCITIES TO RESTART FILE AT STEP 2810000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2810000 WRITING COORDINATES TO RESTART FILE AT STEP 2810000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2811000 154.749 22.2392 43.9478 22.2379 -161.018 -115.849 43.9466 -115.849 -35.8517 GPRESSURE: 2811000 167.795 107.288 22.9232 -8.38787 -147.698 -56.2758 42.7938 -125.901 47.9549 PRESSAVG: 2811000 18.7153 13.4178 13.3316 13.4178 -15.2892 -29.1769 13.3316 -29.1769 -1.18717 GPRESSAVG: 2811000 18.6542 13.4714 13.1745 12.9073 -15.6266 -28.6628 13.4374 -29.4658 -0.617497 TIMING: 2811000 CPU: 7347.5, 0.00258549/step Wall: 7347.5, 0.00258549/step, 5.16308 hours remaining, 209.437500 MB of memory in use. ENERGY: 2811000 584.5163 1795.6173 1719.1808 105.1569 -212466.6650 18417.7541 0.0000 0.0000 34479.9231 -155364.5166 299.0278 -189844.4397 -155267.7546 299.2161 -14.0403 22.6839 562924.2089 0.7463 0.8034 PRESSURE: 2812000 47.4682 49.6271 96.758 49.6274 -52.1856 -53.007 96.7575 -53.0064 77.0416 GPRESSURE: 2812000 100.173 40.6772 175.737 96.9415 -37.7773 -92.4522 101.939 -35.1126 99.6496 PRESSAVG: 2812000 41.0438 16.2139 -10.3286 16.2139 -19.4513 4.78968 -10.3286 4.78965 -3.11077 GPRESSAVG: 2812000 41.2369 16.0717 -9.92468 16.2164 -19.3588 4.25049 -10.1469 5.1662 -3.31541 TIMING: 2812000 CPU: 7350.06, 0.0025667/step Wall: 7350.06, 0.0025667/step, 5.12485 hours remaining, 209.437500 MB of memory in use. ENERGY: 2812000 579.6818 1782.9757 1712.7706 94.2309 -212283.8409 18230.1995 0.0000 0.0000 34567.9648 -155316.0178 299.7913 -189883.9826 -155225.1208 299.1261 24.1081 54.0151 561382.4356 6.1606 6.1876 LDB: ============= START OF LOAD BALANCING ============== 7353.99 LDB: ============== END OF LOAD BALANCING =============== 7353.99 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7353.99 LDB: ============= START OF LOAD BALANCING ============== 7354.25 LDB: Largest compute 5840 load 0.020647 is 17.2% of average load 0.119758 LDB: Average compute 0.001342 is 1.1% of average load 0.119758 LDB: TIME 7354.25 LOAD: AVG 0.119758 MAX 0.162136 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.609 MB LDB: TIME 7354.25 LOAD: AVG 0.119758 MAX 0.162136 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.609 MB LDB: TIME 7354.25 LOAD: AVG 0.119758 MAX 0.162136 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.609 MB LDB: ============== END OF LOAD BALANCING =============== 7354.26 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7354.26 PRESSURE: 2813000 -216.493 -35.9395 213.413 -35.94 -238.504 123.868 213.412 123.868 -416.83 GPRESSURE: 2813000 -191.945 -100.293 231.806 18.2208 -187.554 68.2841 161.088 123.201 -397.818 PRESSAVG: 2813000 -43.0397 15.038 -28.7166 15.038 18.2148 -18.2369 -28.7166 -18.2369 16.7881 GPRESSAVG: 2813000 -43.0338 14.8494 -28.6692 15.0082 18.238 -18.0181 -28.9251 -18.4863 16.8241 TIMING: 2813000 CPU: 7352.65, 0.00258236/step Wall: 7352.65, 0.00258236/step, 5.15539 hours remaining, 208.828125 MB of memory in use. ENERGY: 2813000 616.6286 1726.0495 1703.9493 95.9364 -211478.6712 17814.7158 0.0000 0.0000 34544.8889 -154976.5028 299.5912 -189521.3916 -154882.9717 299.1013 -290.6094 -259.1058 562528.4385 -2.6790 -2.6572 PRESSURE: 2814000 35.3015 -22.1713 179.392 -22.1725 -42.4452 21.3827 179.393 21.3828 -56.4728 GPRESSURE: 2814000 81.1165 -9.09137 154.519 75.3604 -57.7772 27.1359 156.03 -5.05898 9.73487 PRESSAVG: 2814000 -0.956978 13.3009 -2.22763 13.3009 -18.6578 -11.3498 -2.22768 -11.3499 31.3651 GPRESSAVG: 2814000 -0.912851 13.5147 -2.44813 13.4476 -18.6515 -11.2599 -1.7112 -11.4717 31.18 TIMING: 2814000 CPU: 7355.22, 0.00256821/step Wall: 7355.22, 0.00256821/step, 5.12643 hours remaining, 208.828125 MB of memory in use. ENERGY: 2814000 605.6808 1759.3035 1713.1053 96.9733 -212266.5986 18249.4801 0.0000 0.0000 34579.7388 -155262.3168 299.8934 -189842.0556 -155159.8531 299.9587 -21.2055 11.0247 560325.3707 3.9168 3.8719 PRESSURE: 2815000 34.5009 -33.4877 4.05783 -33.4874 -130.974 125.406 4.05685 125.405 163.49 GPRESSURE: 2815000 81.7504 -39.2602 76.463 2.76295 -116.647 114.589 26.0206 122.869 203.299 PRESSAVG: 2815000 7.92476 6.33369 3.61465 6.33371 -0.333417 7.58307 3.61463 7.58309 0.779238 GPRESSAVG: 2815000 7.67128 6.44739 3.58261 6.34049 0.045415 7.76716 3.41198 7.50859 0.876419 TIMING: 2815000 CPU: 7357.78, 0.00256161/step Wall: 7357.78, 0.00256161/step, 5.11255 hours remaining, 208.828125 MB of memory in use. ENERGY: 2815000 557.3193 1767.0928 1726.0728 109.4488 -212783.5018 18390.8249 0.0000 0.0000 34377.4192 -155855.3240 298.1388 -190232.7432 -155771.1872 298.6979 22.3391 56.1342 562213.6571 2.7902 2.8644 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2815000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2815000 WRITING COORDINATES TO RESTART FILE AT STEP 2815000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2815000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2816000 -96.5252 -183.66 41.7131 -183.66 -91.7347 5.18774 41.7145 5.18763 100.664 GPRESSURE: 2816000 -59.2672 -168.563 41.6583 -193.713 -43.8563 16.1331 107.701 34.7917 132.384 PRESSAVG: 2816000 -12.3277 14.5068 22.0759 14.5068 1.12249 36.886 22.0759 36.886 7.49209 GPRESSAVG: 2816000 -12.442 14.748 21.9601 14.7209 1.18758 36.6132 21.8039 37.0809 7.55533 TIMING: 2816000 CPU: 7360.41, 0.00263226/step Wall: 7360.41, 0.00263226/step, 5.25282 hours remaining, 208.828125 MB of memory in use. ENERGY: 2816000 600.1940 1766.5238 1727.2637 108.9669 -212580.7212 18474.0216 0.0000 0.0000 34343.9788 -155559.7724 297.8488 -189903.7512 -155468.0446 298.2888 -29.1988 9.7533 562034.9099 -1.2377 -1.2330 LDB: ============= START OF LOAD BALANCING ============== 7364.33 LDB: ============== END OF LOAD BALANCING =============== 7364.33 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7364.33 LDB: ============= START OF LOAD BALANCING ============== 7364.59 LDB: Largest compute 5840 load 0.021272 is 17.8% of average load 0.119651 LDB: Average compute 0.001341 is 1.1% of average load 0.119651 LDB: TIME 7364.59 LOAD: AVG 0.119651 MAX 0.160393 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.605 MB LDB: TIME 7364.59 LOAD: AVG 0.119651 MAX 0.160393 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.809 MB LDB: TIME 7364.59 LOAD: AVG 0.119651 MAX 0.160393 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.809 MB LDB: ============== END OF LOAD BALANCING =============== 7364.59 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7364.6 PRESSURE: 2817000 -66.1959 -73.2473 14.4612 -73.2464 -112.974 85.1199 14.4618 85.1196 -30.1372 GPRESSURE: 2817000 -68.4067 -52.8547 92.5895 -166.468 -81.9067 32.1983 4.20105 119.303 31.5402 PRESSAVG: 2817000 -11.9031 -4.1729 -34.3884 -4.17289 0.490127 -2.60866 -34.3884 -2.60864 4.86005 GPRESSAVG: 2817000 -11.8435 -4.57288 -34.3029 -4.23968 0.198217 -2.31457 -34.4163 -2.73549 5.14242 TIMING: 2817000 CPU: 7362.98, 0.00256884/step Wall: 7362.98, 0.00256884/step, 5.12555 hours remaining, 207.839844 MB of memory in use. ENERGY: 2817000 588.3289 1770.6286 1727.8168 90.5558 -212500.9012 18216.2002 0.0000 0.0000 34448.2926 -155659.0783 298.7535 -190107.3709 -155571.3738 298.7827 -69.7690 -39.5911 561097.3021 -2.1843 -2.1676 PRESSURE: 2818000 -352.949 45.9643 -151.714 45.9643 143.865 -167.123 -151.714 -167.123 -162.111 GPRESSURE: 2818000 -323.609 36.6804 -133.696 47.1915 180.8 -182.276 -144.952 -222.929 -129.757 PRESSAVG: 2818000 -31.2543 -9.47977 -18.4978 -9.47978 11.0692 13.8036 -18.4978 13.8036 31.2601 GPRESSAVG: 2818000 -31.427 -9.16854 -18.1674 -9.7904 11.2275 13.6512 -18.5149 14.124 31.0751 TIMING: 2818000 CPU: 7365.54, 0.00255905/step Wall: 7365.54, 0.00255905/step, 5.1053 hours remaining, 208.042969 MB of memory in use. ENERGY: 2818000 593.4218 1734.3836 1720.3574 105.1939 -212315.3885 17986.6614 0.0000 0.0000 34358.4153 -155816.9551 297.9740 -190175.3704 -155721.1453 298.4359 -123.7314 -90.8553 560343.7251 3.6916 3.6252 PRESSURE: 2819000 -26.7984 27.8839 143.636 27.8845 -115.991 -95.3751 143.636 -95.374 -52.4571 GPRESSURE: 2819000 -30.0814 -33.7083 186.225 -0.346802 -2.2856 -34.7241 146.118 -92.9649 -58.7075 PRESSAVG: 2819000 -38.3846 17.2193 -0.391633 17.2194 38.4963 9.87291 -0.391637 9.87287 11.9414 GPRESSAVG: 2819000 -38.1967 16.8842 -0.323201 17.2742 38.587 9.7832 -0.0186873 9.91697 11.7919 TIMING: 2819000 CPU: 7368.1, 0.00256628/step Wall: 7368.1, 0.00256628/step, 5.11902 hours remaining, 208.042969 MB of memory in use. ENERGY: 2819000 608.3105 1813.6912 1711.4423 86.6424 -212552.4402 18283.1833 0.0000 0.0000 34313.0502 -155736.1203 297.5806 -190049.1706 -155637.7596 298.1154 -65.0822 -30.3582 560637.9824 4.0177 4.0607 PRESSURE: 2820000 -47.8266 -29.6057 9.67639 -29.6053 -17.547 -168.748 9.67521 -168.749 107.381 GPRESSURE: 2820000 13.1402 -27.281 -37.1086 58.9743 -27.6334 -232.861 25.9654 -168.051 149.261 PRESSAVG: 2820000 -1.77608 9.58653 -3.05612 9.58648 -7.60619 34.2406 -3.05614 34.2406 9.64566 GPRESSAVG: 2820000 -1.6843 9.21387 -3.31237 10.1016 -7.55559 34.0424 -3.2118 34.085 9.82505 TIMING: 2820000 CPU: 7370.67, 0.00256473/step Wall: 7370.67, 0.00256473/step, 5.11521 hours remaining, 208.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2820000 629.6424 1775.5682 1702.7861 106.1817 -213029.1577 18577.9936 0.0000 0.0000 34516.6486 -155720.3372 299.3463 -190236.9858 -155625.7244 298.0192 14.0025 44.9227 561063.4634 0.0878 0.1951 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2820000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2820000 WRITING COORDINATES TO RESTART FILE AT STEP 2820000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2820000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 7374.63 LDB: ============== END OF LOAD BALANCING =============== 7374.63 LDB: =============== DONE WITH MIGRATION ================ 7374.63 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7374.89 LDB: Largest compute 5840 load 0.020380 is 17.0% of average load 0.119761 LDB: Average compute 0.001331 is 1.1% of average load 0.119761 LDB: TIME 7374.89 LOAD: AVG 0.119761 MAX 0.163292 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 210.477 MB LDB: TIME 7374.89 LOAD: AVG 0.119761 MAX 0.163292 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.477 MB LDB: TIME 7374.89 LOAD: AVG 0.119761 MAX 0.163292 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.477 MB LDB: ============== END OF LOAD BALANCING =============== 7374.89 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7374.9 PRESSURE: 2821000 -56.2819 148.043 -34.2334 148.043 -227.969 -66.3935 -34.2331 -66.3935 -67.8091 GPRESSURE: 2821000 -49.3608 169.193 -44.443 134.953 -167.274 -52.2092 -15.1048 -42.7342 -42.2761 PRESSAVG: 2821000 -37.5522 -0.345338 -17.2029 -0.345299 22.062 7.46817 -17.2029 7.46818 -8.79114 GPRESSAVG: 2821000 -37.6571 0.0807419 -17.2362 -0.964773 22.0639 7.90695 -16.8717 7.58141 -8.774 TIMING: 2821000 CPU: 7373.29, 0.00261867/step Wall: 7373.29, 0.00261867/step, 5.22206 hours remaining, 207.839844 MB of memory in use. ENERGY: 2821000 603.5641 1786.9004 1725.9363 112.6515 -212547.1698 18099.0624 0.0000 0.0000 34488.8151 -155730.2400 299.1049 -190219.0552 -155638.1604 298.3848 -117.3535 -86.3037 560080.7808 -8.0938 -8.1224 PRESSURE: 2822000 -125.169 145.497 -51.2388 145.496 -251.707 -78.8619 -51.2383 -78.8621 43.3554 GPRESSURE: 2822000 -122.395 169.9 -7.03234 107.667 -140.241 -89.0626 -67.8984 -86.9674 29.9617 PRESSAVG: 2822000 -14.0055 -7.67691 8.79116 -7.67692 28.233 8.50343 8.79121 8.50341 -10.3218 GPRESSAVG: 2822000 -14.0563 -7.87501 9.05314 -7.35793 28.2551 7.84496 8.57894 8.80347 -10.2473 TIMING: 2822000 CPU: 7375.85, 0.00256537/step Wall: 7375.85, 0.00256537/step, 5.11505 hours remaining, 207.910156 MB of memory in use. ENERGY: 2822000 616.8276 1849.2118 1732.0787 108.9675 -212418.4477 18128.4972 0.0000 0.0000 34274.6288 -155708.2360 297.2474 -189982.8648 -155617.5962 298.2305 -111.1735 -77.5581 560306.6552 1.3019 1.3172 PRESSURE: 2823000 89.3637 127.025 -2.73757 127.027 23.2108 87.0326 -2.73833 87.0345 23.1637 GPRESSURE: 2823000 103.07 95.4015 4.12833 155.278 6.91007 90.6305 -53.749 114.036 123.24 PRESSAVG: 2823000 -29.2854 1.35104 14.0171 1.35105 -4.4587 -15.4858 14.0171 -15.4858 42.4641 GPRESSAVG: 2823000 -28.9826 1.66006 14.2455 1.11485 -4.35391 -15.1227 13.8143 -16.0101 42.0942 TIMING: 2823000 CPU: 7378.42, 0.00256835/step Wall: 7378.42, 0.00256835/step, 5.12029 hours remaining, 207.910156 MB of memory in use. ENERGY: 2823000 631.4981 1752.2688 1736.1771 112.0952 -212806.8420 18506.0793 0.0000 0.0000 34470.8724 -155597.8510 298.9493 -190068.7235 -155504.8940 298.4060 45.2461 77.7399 561300.7186 2.9066 2.9192 PRESSURE: 2824000 -101.574 -29.8297 146.335 -29.8281 53.2058 -55.0867 146.337 -55.0862 -68.2572 GPRESSURE: 2824000 -115.457 62.8571 208.09 -65.8177 77.8477 -76.5399 175.67 -51.0634 12.8248 PRESSAVG: 2824000 1.77374 -29.3072 16.1568 -29.3072 -4.23164 -3.50977 16.1567 -3.50973 4.9904 GPRESSAVG: 2824000 1.79856 -29.0001 16.4906 -29.486 -4.5393 -3.58706 15.7361 -3.29151 5.12765 TIMING: 2824000 CPU: 7380.99, 0.00256678/step Wall: 7380.99, 0.00256678/step, 5.11645 hours remaining, 207.910156 MB of memory in use. ENERGY: 2824000 583.1606 1781.7882 1708.7467 104.9693 -212246.9082 17943.1916 0.0000 0.0000 34496.6905 -155628.3613 299.1732 -190125.0518 -155533.7544 298.6221 -38.8751 -8.2614 560255.3850 0.8442 0.7956 LDB: ============= START OF LOAD BALANCING ============== 7384.92 LDB: ============== END OF LOAD BALANCING =============== 7384.92 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7384.92 LDB: ============= START OF LOAD BALANCING ============== 7385.18 LDB: Largest compute 5840 load 0.019747 is 16.5% of average load 0.119727 LDB: Average compute 0.001338 is 1.1% of average load 0.119727 LDB: TIME 7385.18 LOAD: AVG 0.119727 MAX 0.161208 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.07 MB LDB: TIME 7385.18 LOAD: AVG 0.119727 MAX 0.161208 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.273 MB LDB: TIME 7385.18 LOAD: AVG 0.119727 MAX 0.161208 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.273 MB LDB: ============== END OF LOAD BALANCING =============== 7385.18 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7385.19 PRESSURE: 2825000 -224.856 -134.859 112.745 -134.86 -262.547 5.83224 112.744 5.8328 -211.562 GPRESSURE: 2825000 -197.893 -130.869 78.4343 -144.489 -280.151 81.8962 221.979 -31.6204 -104.19 PRESSAVG: 2825000 6.98305 -13.105 36.5071 -13.105 -0.787799 41.8613 36.5071 41.8613 4.13026 GPRESSAVG: 2825000 7.09966 -12.9885 36.3383 -13.2618 -1.11241 42.1053 36.7535 41.7629 4.35941 TIMING: 2825000 CPU: 7383.58, 0.00259285/step Wall: 7383.58, 0.00259285/step, 5.1677 hours remaining, 208.410156 MB of memory in use. ENERGY: 2825000 590.9477 1785.2729 1719.6065 96.7631 -212030.0107 17814.6730 0.0000 0.0000 34385.2469 -155637.5007 298.2067 -190022.7476 -155539.6814 298.4040 -232.9883 -194.0779 562192.0079 3.4418 3.4489 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2825000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2825000 WRITING COORDINATES TO RESTART FILE AT STEP 2825000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2825000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2826000 109.522 24.1913 -19.1873 24.1916 -180.37 -45.1787 -19.1884 -45.1779 -44.8755 GPRESSURE: 2826000 83.2589 6.90899 15.6717 -2.00497 -131.949 30.1467 15.9171 -92.9164 35.4663 PRESSAVG: 2826000 41.9148 16.3228 13.5187 16.3228 2.47037 3.70245 13.5188 3.70244 -37.2301 GPRESSAVG: 2826000 41.8767 15.7215 13.3533 16.52 2.90996 3.93626 13.5195 3.30263 -37.361 TIMING: 2826000 CPU: 7389.55, 0.0059693/step Wall: 7389.55, 0.0059693/step, 11.8955 hours remaining, 208.738281 MB of memory in use. ENERGY: 2826000 588.6053 1733.3572 1718.0536 102.4094 -212505.1112 18154.6101 0.0000 0.0000 34660.0759 -155547.9997 300.5902 -190208.0756 -155453.8811 298.8257 -38.5744 -4.4080 562790.8226 2.3850 2.4752 PRESSURE: 2827000 9.56845 40.4483 -196.606 40.4492 -114.962 -15.0851 -196.606 -15.0851 -92.6544 GPRESSURE: 2827000 63.9924 -28.8621 -40.2714 60.8132 -82.819 -5.15171 -215.538 -13.1305 -69.0516 PRESSAVG: 2827000 17.8404 14.4825 25.2193 14.4825 -0.367312 6.96173 25.2194 6.96174 -25.5477 GPRESSAVG: 2827000 17.9995 14.819 25.3278 14.5357 -0.668043 6.43414 25.3833 7.44305 -25.6378 TIMING: 2827000 CPU: 7392.11, 0.00256559/step Wall: 7392.11, 0.00256559/step, 5.11194 hours remaining, 208.738281 MB of memory in use. ENERGY: 2827000 601.9846 1753.7708 1751.8188 106.1714 -212588.0841 18241.5925 0.0000 0.0000 34450.3825 -155682.3635 298.7716 -190132.7460 -155591.8976 298.5749 -66.0160 -29.2928 560592.6587 -2.6915 -2.7688 PRESSURE: 2828000 -177.969 100.956 -32.8099 100.956 -329.941 -121.325 -32.8102 -121.324 86.2405 GPRESSURE: 2828000 -176.851 107.514 48.2659 20.6123 -266.109 -173.532 4.48157 -173.201 129.613 PRESSAVG: 2828000 6.50232 5.58244 -36.6847 5.58245 -3.45408 11.4089 -36.6847 11.4089 -8.979 GPRESSAVG: 2828000 6.29792 5.00351 -36.5664 5.72483 -3.49062 11.5968 -36.6714 11.0951 -8.84039 TIMING: 2828000 CPU: 7394.68, 0.00256336/step Wall: 7394.68, 0.00256336/step, 5.10679 hours remaining, 208.738281 MB of memory in use. ENERGY: 2828000 571.2241 1726.7522 1723.3687 98.7475 -212305.2905 18002.5742 0.0000 0.0000 34752.0432 -155430.5805 301.3877 -190182.6237 -155340.3309 299.0747 -140.5566 -104.4491 560881.7377 -1.9769 -2.0110 LDB: ============= START OF LOAD BALANCING ============== 7398.6 LDB: ============== END OF LOAD BALANCING =============== 7398.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7398.61 LDB: ============= START OF LOAD BALANCING ============== 7398.86 LDB: Largest compute 5840 load 0.020151 is 16.8% of average load 0.119716 LDB: Average compute 0.001337 is 1.1% of average load 0.119716 LDB: TIME 7398.87 LOAD: AVG 0.119716 MAX 0.162385 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.207 MB LDB: TIME 7398.87 LOAD: AVG 0.119716 MAX 0.162385 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.41 MB LDB: TIME 7398.87 LOAD: AVG 0.119716 MAX 0.162385 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.41 MB LDB: ============== END OF LOAD BALANCING =============== 7398.87 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7398.87 PRESSURE: 2829000 4.58859 -37.7401 -39.2546 -37.7407 205.194 109.771 -39.2543 109.77 -80.2684 GPRESSURE: 2829000 26.5195 -33.1822 -18.245 -138.578 239.132 65.3616 -26.8743 64.783 -34.8326 PRESSAVG: 2829000 27.3969 -28.84 -19.3981 -28.8401 -12.0326 4.41606 -19.398 4.41607 -32.7965 GPRESSAVG: 2829000 27.3279 -28.4027 -19.3355 -28.8433 -11.8341 4.70025 -19.5347 4.85073 -32.7263 TIMING: 2829000 CPU: 7397.26, 0.00258632/step Wall: 7397.26, 0.00258632/step, 5.15181 hours remaining, 209.808594 MB of memory in use. ENERGY: 2829000 595.2079 1729.1949 1742.2213 98.0062 -212437.3359 18513.5888 0.0000 0.0000 34567.6029 -155191.5139 299.7882 -189759.1168 -155101.5814 299.3128 43.1712 76.9396 562589.9571 -5.8107 -5.7442 PRESSURE: 2830000 -41.6415 113.48 -29.8091 113.479 11.5624 -142.156 -29.8079 -142.154 68.9795 GPRESSURE: 2830000 20.9553 31.9605 -94.7044 123.371 -3.13522 -122.035 38.7967 -131.021 116.381 PRESSAVG: 2830000 19.9 -3.55853 -15.3268 -3.55853 -4.81498 -6.37964 -15.3268 -6.3796 -20.959 GPRESSAVG: 2830000 19.8457 -4.13617 -15.3353 -3.50989 -4.87448 -7.11397 -15.1943 -6.17826 -21.1273 TIMING: 2830000 CPU: 7399.83, 0.00256582/step Wall: 7399.83, 0.00256582/step, 5.11025 hours remaining, 210.011719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2830000 582.6969 1778.3801 1740.8556 101.0454 -212499.4922 18312.0809 0.0000 0.0000 34639.8043 -155344.6290 300.4143 -189984.4333 -155255.6058 299.4740 12.9668 44.7337 561494.5258 -1.9580 -2.0520 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2830000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2830000 WRITING COORDINATES TO RESTART FILE AT STEP 2830000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2830000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2831000 -51.6462 64.0726 0.280934 64.0729 -103.924 179.21 0.281979 179.207 68.9355 GPRESSURE: 2831000 -71.7704 57.9589 -15.7262 79.1294 0.929686 182.838 29.5963 180.387 74.2817 PRESSAVG: 2831000 -8.17215 -11.8747 9.38319 -11.8747 -16.3049 1.99225 9.38317 1.99221 35.404 GPRESSAVG: 2831000 -8.25439 -12.1717 9.20327 -11.1861 -16.4323 2.42282 8.85021 1.73713 35.7793 TIMING: 2831000 CPU: 7402.49, 0.00266338/step Wall: 7402.49, 0.00266338/step, 5.30383 hours remaining, 210.136719 MB of memory in use. ENERGY: 2831000 600.3753 1766.1563 1724.9294 106.4172 -212266.9371 18076.5103 0.0000 0.0000 34651.0783 -155341.4703 300.5121 -189992.5486 -155245.5056 298.9394 -28.8781 1.1470 560897.7862 3.6423 3.6975 PRESSURE: 2832000 44.1835 37.5158 73.2632 37.5168 -128.996 6.04715 73.2627 6.04841 -281.453 GPRESSURE: 2832000 68.2648 103.528 89.5237 73.2497 -91.3397 -8.38004 68.0555 82.291 -243.131 PRESSAVG: 2832000 0.033883 39.957 37.9384 39.957 -12.1534 4.35418 37.9384 4.35416 10.5534 GPRESSAVG: 2832000 -0.0205766 40.3697 37.9058 39.6021 -11.9313 4.43074 37.9639 4.34871 10.4688 TIMING: 2832000 CPU: 7405.05, 0.00256128/step Wall: 7405.05, 0.00256128/step, 5.09979 hours remaining, 210.136719 MB of memory in use. ENERGY: 2832000 614.3011 1811.5838 1723.7797 105.2899 -211933.1100 17952.7908 0.0000 0.0000 34300.2465 -155425.1182 297.4695 -189725.3646 -155332.5826 299.1146 -122.0882 -88.7353 559926.6081 -0.5220 -0.4943 LDB: ============= START OF LOAD BALANCING ============== 7408.98 LDB: ============== END OF LOAD BALANCING =============== 7408.98 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7408.98 LDB: ============= START OF LOAD BALANCING ============== 7409.24 LDB: Largest compute 5840 load 0.020925 is 17.5% of average load 0.119728 LDB: Average compute 0.001335 is 1.1% of average load 0.119728 LDB: TIME 7409.24 LOAD: AVG 0.119728 MAX 0.16184 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.121 MB LDB: TIME 7409.24 LOAD: AVG 0.119728 MAX 0.16184 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.219 MB LDB: TIME 7409.24 LOAD: AVG 0.119728 MAX 0.16184 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.219 MB LDB: ============== END OF LOAD BALANCING =============== 7409.25 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7409.25 PRESSURE: 2833000 -44.2057 -135.311 -77.4889 -135.312 -176.62 225.587 -77.4889 225.587 -70.6328 GPRESSURE: 2833000 -59.0478 -205.671 -100.83 -148.936 -107.662 214.243 -96.1003 358.649 -26.0145 PRESSAVG: 2833000 2.65361 8.61948 21.6868 8.61948 -7.93063 -12.0674 21.6868 -12.0673 3.35728 GPRESSAVG: 2833000 2.90535 8.4653 21.3311 8.77847 -8.09987 -12.4121 22.1422 -11.5522 3.29099 TIMING: 2833000 CPU: 7407.64, 0.0025823/step Wall: 7407.64, 0.0025823/step, 5.14094 hours remaining, 210.269531 MB of memory in use. ENERGY: 2833000 624.6839 1762.7151 1753.0449 106.6593 -211930.2974 17966.6274 0.0000 0.0000 34369.3150 -155347.2519 298.0685 -189716.5668 -155250.0557 299.3456 -97.1530 -64.2414 562724.5677 -0.6399 -0.6345 PRESSURE: 2834000 31.6197 120.061 -74.12 120.063 48.3156 147.676 -74.1186 147.675 44.1578 GPRESSURE: 2834000 41.9496 76.9784 -104.465 95.0439 92.8725 122.58 -86.8541 152.668 84.909 PRESSAVG: 2834000 29.4275 11.3252 -10.1815 11.3252 -0.696645 -18.6058 -10.1814 -18.6058 -5.19888 GPRESSAVG: 2834000 29.4313 11.2978 -10.3037 11.3602 -0.499092 -18.6051 -9.83626 -18.9043 -5.02804 TIMING: 2834000 CPU: 7410.21, 0.00257329/step Wall: 7410.21, 0.00257329/step, 5.12227 hours remaining, 210.281250 MB of memory in use. ENERGY: 2834000 653.4076 1805.1223 1719.5499 108.1235 -212680.7780 18497.8132 0.0000 0.0000 34519.1283 -155377.6333 299.3678 -189896.7615 -155288.2114 298.9921 41.3644 73.2437 562160.9160 7.8440 7.9680 PRESSURE: 2835000 -51.1247 -21.2871 135.264 -21.2873 118.035 25.8096 135.264 25.8079 -36.0157 GPRESSURE: 2835000 -36.8137 -93.443 167.825 4.51235 166.594 -1.25447 81.4797 26.0209 14.0557 PRESSAVG: 2835000 -9.28615 -6.3041 -20.6661 -6.30405 18.232 -22.2356 -20.6661 -22.2356 -7.13994 GPRESSAVG: 2835000 -9.29694 -6.65324 -20.1095 -6.74423 18.1114 -21.7082 -21.385 -22.6257 -6.96788 TIMING: 2835000 CPU: 7412.78, 0.00256955/step Wall: 7412.78, 0.00256955/step, 5.11412 hours remaining, 210.367188 MB of memory in use. ENERGY: 2835000 613.7904 1803.1191 1724.6875 88.2999 -212651.4729 18337.4905 0.0000 0.0000 34459.2660 -155624.8195 298.8486 -190084.0855 -155534.0267 298.8952 10.2981 47.9452 560533.3986 0.6020 0.6155 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2835000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2835000 WRITING COORDINATES TO RESTART FILE AT STEP 2835000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2835000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2836000 -62.9016 0.239164 -73.4431 0.239299 -225.674 131.543 -73.4421 131.544 -51.8503 GPRESSURE: 2836000 9.2021 -24.8065 -103.767 -7.20436 -171.074 178.239 -98.0353 81.8368 -86.0593 PRESSAVG: 2836000 4.32381 -7.05252 -6.70314 -7.05257 -9.86792 -3.23014 -6.70314 -3.23011 16.477 GPRESSAVG: 2836000 4.74255 -6.985 -7.00159 -6.26013 -10.2235 -3.31225 -6.39253 -2.84495 16.2217 TIMING: 2836000 CPU: 7415.39, 0.00261335/step Wall: 7415.39, 0.00261335/step, 5.20057 hours remaining, 210.367188 MB of memory in use. ENERGY: 2836000 630.8070 1766.0499 1717.4858 103.4996 -212482.9046 18289.5579 0.0000 0.0000 34349.6998 -155625.8046 297.8984 -189975.5045 -155537.5404 299.0489 -113.4752 -82.6438 561716.0092 3.6443 3.5802 LDB: ============= START OF LOAD BALANCING ============== 7419.32 LDB: ============== END OF LOAD BALANCING =============== 7419.32 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7419.32 LDB: ============= START OF LOAD BALANCING ============== 7419.57 LDB: Largest compute 5840 load 0.020551 is 17.1% of average load 0.119829 LDB: Average compute 0.001338 is 1.1% of average load 0.119829 LDB: TIME 7419.58 LOAD: AVG 0.119829 MAX 0.16351 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.449 MB LDB: TIME 7419.58 LOAD: AVG 0.119829 MAX 0.16351 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.449 MB LDB: TIME 7419.58 LOAD: AVG 0.119829 MAX 0.16351 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.449 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7419.58 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7419.59 PRESSURE: 2837000 -156.112 12.9056 -40.2349 12.9062 -82.1136 -118.426 -40.2356 -118.425 -219.252 GPRESSURE: 2837000 -118.009 -85.2851 -63.8643 82.7464 -82.4151 -89.0861 -1.73122 -174.053 -154.576 PRESSAVG: 2837000 1.01361 -10.4962 -28.1661 -10.4962 33.0197 4.8117 -28.1661 4.81163 -4.27094 GPRESSAVG: 2837000 0.302296 -10.3537 -28.5173 -10.7247 33.4897 5.27487 -28.0275 4.37737 -3.93727 TIMING: 2837000 CPU: 7417.97, 0.00258051/step Wall: 7417.97, 0.00258051/step, 5.1345 hours remaining, 208.339844 MB of memory in use. ENERGY: 2837000 594.8651 1780.1359 1732.8738 94.2625 -212452.2202 18051.5329 0.0000 0.0000 34352.6921 -155845.8580 297.9244 -190198.5501 -155756.6710 298.0039 -152.4924 -118.3333 561026.7790 9.9208 9.9516 PRESSURE: 2838000 53.1249 113.902 -55.3431 113.903 -27.6883 -55.686 -55.3439 -55.686 -203.064 GPRESSURE: 2838000 50.6428 94.2886 -67.7707 141.731 0.878816 -52.9862 16.0302 -180.855 -128.019 PRESSAVG: 2838000 24.9738 0.176778 2.00997 0.176797 -49.4799 -29.0936 2.00998 -29.0935 21.1311 GPRESSAVG: 2838000 25.0862 0.437401 2.21072 0.0438233 -49.598 -29.842 1.93639 -28.7358 20.9934 TIMING: 2838000 CPU: 7420.54, 0.00256675/step Wall: 7420.54, 0.00256675/step, 5.1064 hours remaining, 208.609375 MB of memory in use. ENERGY: 2838000 592.0513 1758.4056 1701.0257 103.4963 -212746.2750 18294.6397 0.0000 0.0000 34391.2565 -155905.3998 298.2588 -190296.6563 -155813.0513 297.9137 -59.2092 -25.4990 561027.5429 -1.1250 -1.1728 PRESSURE: 2839000 -79.7851 35.9562 -45.267 35.9553 -96.1537 -30.1303 -45.2678 -30.1309 227.282 GPRESSURE: 2839000 -99.6822 -21.9277 -64.1228 62.4862 -33.601 42.7176 58.9604 -66.6085 282.433 PRESSAVG: 2839000 -1.44559 10.7297 -43.8653 10.7297 2.70074 -33.6896 -43.8654 -33.6896 -29.0883 GPRESSAVG: 2839000 -1.31191 10.4651 -43.8621 10.7525 2.50328 -33.3974 -43.3103 -33.9444 -29.0831 TIMING: 2839000 CPU: 7423.1, 0.00256421/step Wall: 7423.1, 0.00256421/step, 5.10064 hours remaining, 208.609375 MB of memory in use. ENERGY: 2839000 599.9573 1742.0528 1738.4025 93.9878 -212240.9875 18054.2029 0.0000 0.0000 34402.4145 -155609.9697 298.3556 -190012.3842 -155512.5675 298.2458 17.1143 49.7167 559443.3638 -9.2777 -9.2972 PRESSURE: 2840000 -85.6352 34.7837 16.7781 34.7839 37.7206 -101.124 16.7776 -101.124 -217.152 GPRESSURE: 2840000 -57.4316 34.1451 -10.8175 -31.557 82.5513 -111.285 15.9465 -73.2643 -182.621 PRESSAVG: 2840000 -0.714849 10.4364 -14.7701 10.4365 5.85125 3.1833 -14.7701 3.18336 -20.2074 GPRESSAVG: 2840000 -1.00141 10.5509 -14.6611 10.3043 5.77135 3.23814 -15.0479 3.36152 -20.1086 TIMING: 2840000 CPU: 7425.67, 0.00256717/step Wall: 7425.67, 0.00256717/step, 5.10581 hours remaining, 208.609375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2840000 634.5383 1727.6617 1709.2749 89.3924 -212419.8530 18289.3862 0.0000 0.0000 34133.2426 -155836.3569 296.0212 -189969.5995 -155736.5866 298.7732 -88.3554 -52.5003 562820.8900 -5.0237 -5.1129 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2840000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2840000 WRITING COORDINATES TO RESTART FILE AT STEP 2840000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2840000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 7429.61 LDB: ============== END OF LOAD BALANCING =============== 7429.61 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7429.62 LDB: ============= START OF LOAD BALANCING ============== 7429.87 LDB: Largest compute 5840 load 0.020822 is 17.4% of average load 0.119705 LDB: Average compute 0.001337 is 1.1% of average load 0.119705 LDB: TIME 7429.88 LOAD: AVG 0.119705 MAX 0.160311 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.867 MB LDB: TIME 7429.88 LOAD: AVG 0.119705 MAX 0.160311 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.867 MB LDB: TIME 7429.88 LOAD: AVG 0.119705 MAX 0.160311 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.867 MB LDB: ============== END OF LOAD BALANCING =============== 7429.88 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7429.88 PRESSURE: 2841000 34.5984 -116.778 11.4219 -116.779 -93.1775 93.4442 11.4216 93.4438 -117.224 GPRESSURE: 2841000 49.5383 -62.7824 8.88438 -24.7231 -73.6226 22.2754 12.6189 108.668 -61.8382 PRESSAVG: 2841000 -8.9166 -16.4974 -11.3309 -16.4974 -16.5972 -11.9125 -11.3309 -11.9125 7.43229 GPRESSAVG: 2841000 -8.89548 -16.6423 -11.266 -15.909 -16.6489 -12.2261 -11.7059 -12.1519 7.45155 TIMING: 2841000 CPU: 7428.27, 0.00260292/step Wall: 7428.27, 0.00260292/step, 5.1762 hours remaining, 207.636719 MB of memory in use. ENERGY: 2841000 573.6979 1791.3043 1717.4594 109.4777 -212158.4797 18095.7206 0.0000 0.0000 34138.4437 -155732.3763 296.0663 -189870.8200 -155638.4730 297.6764 -58.6011 -28.6409 561527.7955 -6.0272 -6.0310 PRESSURE: 2842000 30.4181 167.95 34.3117 167.95 95.6904 69.0358 34.3114 69.0361 90.3988 GPRESSURE: 2842000 62.6692 214.08 79.0878 169.297 105.009 184.222 -37.128 114.79 141.374 PRESSAVG: 2842000 -6.48436 2.49372 1.97189 2.49376 -16.8643 14.0522 1.97189 14.0521 19.077 GPRESSAVG: 2842000 -6.39897 2.35887 2.07993 2.47553 -16.815 14.0227 2.08079 14.5434 18.9494 TIMING: 2842000 CPU: 7430.84, 0.00256022/step Wall: 7430.84, 0.00256022/step, 5.09058 hours remaining, 207.636719 MB of memory in use. ENERGY: 2842000 613.8340 1794.8755 1745.5285 112.9588 -212604.3233 18468.1699 0.0000 0.0000 34339.6770 -155529.2795 297.8115 -189868.9565 -155450.8020 298.2147 72.1691 103.0177 562572.9158 -1.4239 -1.4215 PRESSURE: 2843000 254.691 -68.7889 98.973 -68.789 302.486 -44.5189 98.9733 -44.5194 362.558 GPRESSURE: 2843000 279.318 -106.503 -7.36437 2.27966 376.124 9.13584 192.671 -42.3333 363.751 PRESSAVG: 2843000 -24.4368 -3.29733 -7.18339 -3.29734 31.4323 20.1545 -7.18334 20.1545 -12.8492 GPRESSAVG: 2843000 -24.4913 -3.45323 -7.12427 -3.41801 31.3945 20.7764 -7.03564 19.6627 -12.815 TIMING: 2843000 CPU: 7433.4, 0.00256294/step Wall: 7433.4, 0.00256294/step, 5.09527 hours remaining, 207.636719 MB of memory in use. ENERGY: 2843000 591.9341 1797.4632 1724.0048 108.6973 -212704.0221 18731.0556 0.0000 0.0000 34470.5458 -155280.3213 298.9464 -189750.8671 -155188.2834 298.8894 306.5780 339.7310 561418.1232 -1.9512 -1.9706 PRESSURE: 2844000 -99.7465 25.13 34.0032 25.13 229.623 3.42935 34.0025 3.42978 -90.0909 GPRESSURE: 2844000 -84.3128 117.578 23.2561 41.6064 279.206 78.249 23.9989 -66.3771 -48.6302 PRESSAVG: 2844000 -2.54305 7.88479 13.457 7.88481 -0.19443 3.57054 13.457 3.57056 6.97886 GPRESSAVG: 2844000 -2.57859 8.10711 13.662 8.04202 -0.262705 3.40271 13.0112 3.67633 6.99669 TIMING: 2844000 CPU: 7435.96, 0.00256431/step Wall: 7435.96, 0.00256431/step, 5.09728 hours remaining, 207.636719 MB of memory in use. ENERGY: 2844000 594.7216 1809.5402 1722.1302 107.5489 -212801.3862 18499.8244 0.0000 0.0000 34692.2212 -155375.3995 300.8689 -190067.6207 -155275.1873 299.3493 13.2618 48.7542 562443.4383 1.4138 1.3851 LDB: ============= START OF LOAD BALANCING ============== 7439.89 LDB: ============== END OF LOAD BALANCING =============== 7439.89 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7439.89 LDB: ============= START OF LOAD BALANCING ============== 7440.14 LDB: Largest compute 5840 load 0.021618 is 18.1% of average load 0.119728 LDB: Average compute 0.001339 is 1.1% of average load 0.119728 LDB: TIME 7440.15 LOAD: AVG 0.119728 MAX 0.160997 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.98 MB LDB: TIME 7440.15 LOAD: AVG 0.119728 MAX 0.160997 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.059 MB LDB: TIME 7440.15 LOAD: AVG 0.119728 MAX 0.160997 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.059 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7440.15 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7440.16 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2845000 WRITING COORDINATES TO RESTART FILE AT STEP 2845000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2845000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2845000 233.184 -241.751 -5.32964 -241.75 -281.674 -11.9992 -5.32993 -11.9998 -174.181 GPRESSURE: 2845000 209.075 -99.2215 -60.8378 -244.623 -243.656 -17.8594 96.046 67.5795 -87.3998 PRESSAVG: 2845000 4.4303 -13.1226 -27.7414 -13.1226 25.6921 12.9606 -27.7414 12.9606 -5.07043 GPRESSAVG: 2845000 4.45979 -12.988 -27.7844 -13.0077 25.968 12.8588 -27.3073 13.0048 -5.18585 TIMING: 2845000 CPU: 7438.62, 0.00265734/step Wall: 7438.62, 0.00265734/step, 5.28147 hours remaining, 208.539062 MB of memory in use. ENERGY: 2845000 611.8695 1815.1143 1718.5997 115.5790 -212447.9601 18278.0835 0.0000 0.0000 34522.5518 -155386.1622 299.3975 -189908.7140 -155302.5497 299.1016 -74.2237 -40.6601 561080.1845 8.3506 8.4140 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2845000 PRESSURE: 2846000 -71.731 -69.8634 38.8786 -69.8631 -2.33097 91.8549 38.8799 91.8551 123.102 GPRESSURE: 2846000 -36.0243 -18.6016 81.9771 -83.5123 -35.1405 79.5092 99.7414 61.6946 207.136 PRESSAVG: 2846000 15.3877 -0.044809 -13.2842 -0.0447673 -16.1649 17.098 -13.2841 17.098 -15.1165 GPRESSAVG: 2846000 15.2063 -0.356879 -12.8724 0.136318 -16.2915 17.0055 -13.3689 17.2525 -14.859 TIMING: 2846000 CPU: 7441.18, 0.00256331/step Wall: 7441.18, 0.00256331/step, 5.09386 hours remaining, 208.625000 MB of memory in use. ENERGY: 2846000 584.1259 1792.1500 1738.7662 107.0092 -212190.4402 18250.8406 0.0000 0.0000 34341.1855 -155376.3627 297.8246 -189717.5482 -155280.9242 298.7657 16.3469 45.3237 561663.9364 -5.2979 -5.3147 PRESSURE: 2847000 -230.305 -27.7331 -41.5064 -27.7331 -164.704 144.903 -41.5072 144.903 278.753 GPRESSURE: 2847000 -187.778 -44.1465 -20.7803 -56.5537 -126.711 223.556 -35.4554 40.1669 301.896 PRESSAVG: 2847000 -7.08039 1.57974 -20.2601 1.57976 -25.2352 -3.20117 -20.2601 -3.20119 48.8436 GPRESSAVG: 2847000 -6.90728 1.44276 -20.5183 1.34323 -25.1976 -3.70832 -20.3796 -3.66328 48.7525 TIMING: 2847000 CPU: 7443.74, 0.00255849/step Wall: 7443.74, 0.00255849/step, 5.08357 hours remaining, 208.796875 MB of memory in use. ENERGY: 2847000 584.1374 1776.4298 1715.4126 112.4089 -212365.6515 18446.1485 0.0000 0.0000 34554.2649 -155176.8493 299.6725 -189731.1142 -155084.9484 299.1915 -38.7520 -4.1978 563046.8943 5.5094 5.5492 PRESSURE: 2848000 34.2811 -54.8582 -54.3296 -54.8579 -21.1303 50.6545 -54.3284 50.6558 -187.014 GPRESSURE: 2848000 -1.04252 -42.5763 23.2621 -100.385 27.714 -94.1863 -57.4328 81.9123 -104.379 PRESSAVG: 2848000 23.176 23.7657 25.3898 23.7657 -17.5679 -10.1811 25.3897 -10.1811 -14.9333 GPRESSAVG: 2848000 22.919 23.8716 24.8892 23.9115 -17.4098 -10.1601 25.1305 -10.3133 -14.8734 TIMING: 2848000 CPU: 7446.31, 0.00256375/step Wall: 7446.31, 0.00256375/step, 5.09332 hours remaining, 208.796875 MB of memory in use. ENERGY: 2848000 605.6248 1734.9964 1719.6998 101.5906 -212462.4235 18361.3185 0.0000 0.0000 34493.7194 -155445.4740 299.1474 -189939.1934 -155348.0002 299.6442 -57.9545 -25.9026 562091.9984 -3.1084 -3.1214 LDB: ============= START OF LOAD BALANCING ============== 7450.23 LDB: ============== END OF LOAD BALANCING =============== 7450.23 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7450.23 LDB: ============= START OF LOAD BALANCING ============== 7450.49 LDB: Largest compute 5840 load 0.021571 is 18.0% of average load 0.119748 LDB: Average compute 0.001338 is 1.1% of average load 0.119748 LDB: TIME 7450.5 LOAD: AVG 0.119748 MAX 0.16244 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.16 MB LDB: TIME 7450.5 LOAD: AVG 0.119748 MAX 0.16244 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.238 MB LDB: TIME 7450.5 LOAD: AVG 0.119748 MAX 0.16244 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.238 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7450.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7450.5 PRESSURE: 2849000 -51.753 -25.2151 108.592 -25.215 -129.385 178.385 108.592 178.387 33.0771 GPRESSURE: 2849000 -13.9119 -19.4336 82.7606 -68.2538 -53.1175 161.329 158.817 158.616 22.248 PRESSAVG: 2849000 20.8569 24.7126 -11.202 24.7126 -9.67088 17.9065 -11.202 17.9065 -8.11978 GPRESSAVG: 2849000 21.0274 24.5431 -10.9999 24.8902 -9.97535 18.1929 -11.0323 18.1346 -7.90416 TIMING: 2849000 CPU: 7448.89, 0.00258813/step Wall: 7448.89, 0.00258813/step, 5.14103 hours remaining, 208.394531 MB of memory in use. ENERGY: 2849000 638.3060 1777.7800 1729.1710 97.7246 -212580.9036 18332.7264 0.0000 0.0000 34526.3435 -155478.8521 299.4304 -190005.1956 -155388.1212 298.6045 -49.3535 -14.9271 562020.6609 1.0221 1.0493 PRESSURE: 2850000 88.3533 -163.27 152.106 -163.271 166.402 -76.8761 152.106 -76.8764 -189.169 GPRESSURE: 2850000 216.455 -244.266 109.085 -211.413 168.041 -58.5831 243.144 -128.098 -209.832 PRESSAVG: 2850000 49.7605 11.0248 16.9214 11.0249 -2.74927 15.2682 16.9214 15.2682 -52.4204 GPRESSAVG: 2850000 49.7845 11.7538 16.425 10.9801 -2.3905 15.4893 16.7799 14.9795 -52.5029 TIMING: 2850000 CPU: 7451.46, 0.00256998/step Wall: 7451.46, 0.00256998/step, 5.10426 hours remaining, 208.402344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2850000 604.4716 1757.4657 1739.2488 93.4228 -212447.5247 18368.0395 0.0000 0.0000 34411.9608 -155472.9157 298.4384 -189884.8765 -155375.0716 299.0890 21.8620 58.2211 562010.1051 -1.8030 -1.7030 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2850000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2850000 WRITING COORDINATES TO RESTART FILE AT STEP 2850000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2850000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2851000 -178.27 -47.1485 -14.9167 -47.1481 -150.786 -28.6953 -14.9177 -28.6971 -36.9055 GPRESSURE: 2851000 -108.53 -115.569 -42.3586 -61.8292 -151.244 -39.184 24.0343 -12.6275 1.67009 PRESSAVG: 2851000 -4.09977 -59.3561 -15.3128 -59.3561 26.3638 -16.1873 -15.3129 -16.1873 -25.112 GPRESSAVG: 2851000 -4.20045 -59.7964 -15.2873 -59.4252 26.6285 -15.9768 -15.122 -16.0626 -25.1761 TIMING: 2851000 CPU: 7454.09, 0.00262957/step Wall: 7454.09, 0.00262957/step, 5.22189 hours remaining, 208.472656 MB of memory in use. ENERGY: 2851000 593.3567 1785.7900 1746.1520 108.2149 -211817.4952 18043.8210 0.0000 0.0000 34256.4028 -155283.7577 297.0893 -189540.1605 -155192.4031 298.9554 -121.9872 -86.0347 562995.1654 -0.9493 -0.9160 PRESSURE: 2852000 -268.269 173.573 264.882 173.573 -135.594 88.5 264.88 88.4969 -20.351 GPRESSURE: 2852000 -246.822 123.518 208.513 182.463 -88.4559 121.042 279.781 -8.4161 11.0812 PRESSAVG: 2852000 -8.94007 14.7525 10.5795 14.7525 13.9599 -3.4631 10.5796 -3.46312 -9.5468 GPRESSAVG: 2852000 -8.59664 14.7381 10.7225 14.761 13.7295 -3.96552 10.876 -2.99556 -9.58736 TIMING: 2852000 CPU: 7456.66, 0.00256337/step Wall: 7456.66, 0.00256338/step, 5.08972 hours remaining, 208.472656 MB of memory in use. ENERGY: 2852000 606.4934 1781.6287 1718.2754 109.3092 -212404.5384 18119.9240 0.0000 0.0000 34524.1695 -155544.7382 299.4115 -190068.9077 -155448.3105 299.2946 -141.4045 -108.0655 560462.8950 -1.5090 -1.4848 LDB: ============= START OF LOAD BALANCING ============== 7460.58 LDB: ============== END OF LOAD BALANCING =============== 7460.58 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7460.58 LDB: ============= START OF LOAD BALANCING ============== 7460.84 LDB: Largest compute 5840 load 0.021256 is 17.8% of average load 0.119699 LDB: Average compute 0.001334 is 1.1% of average load 0.119699 LDB: TIME 7460.84 LOAD: AVG 0.119699 MAX 0.160553 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.785 MB LDB: TIME 7460.84 LOAD: AVG 0.119699 MAX 0.160553 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.789 MB LDB: TIME 7460.84 LOAD: AVG 0.119699 MAX 0.160553 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.789 MB LDB: ============== END OF LOAD BALANCING =============== 7460.85 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7460.85 PRESSURE: 2853000 235.826 -55.6344 -126.969 -55.635 243.424 83.3351 -126.969 83.3357 254.548 GPRESSURE: 2853000 250.506 5.40378 -233.329 -53.1152 250.5 38.1724 10.4712 105.004 324.637 PRESSAVG: 2853000 5.28149 11.7409 17.1811 11.7408 6.90037 -10.1055 17.1811 -10.1054 -6.34772 GPRESSAVG: 2853000 5.27215 11.9767 17.5819 11.2174 6.99213 -9.79935 16.8806 -10.198 -6.23802 TIMING: 2853000 CPU: 7459.24, 0.00258093/step Wall: 7459.24, 0.00258093/step, 5.12385 hours remaining, 206.660156 MB of memory in use. ENERGY: 2853000 579.2112 1730.8734 1717.3737 102.3773 -213006.6044 18787.8856 0.0000 0.0000 34424.9934 -155663.8897 298.5514 -190088.8831 -155572.8959 298.5939 244.5995 275.2141 560572.7914 1.9447 2.0088 PRESSURE: 2854000 -3.40628 48.3062 -6.83849 48.3059 -24.2875 47.9876 -6.83763 47.9859 55.0206 GPRESSURE: 2854000 38.084 21.5773 -70.2937 44.7116 57.6024 95.1353 44.0183 -68.3881 36.1824 PRESSAVG: 2854000 1.29027 2.947 14.178 2.94701 -7.45073 -24.4639 14.178 -24.4639 16.5335 GPRESSAVG: 2854000 1.19264 3.19757 13.8458 2.99628 -7.42532 -24.9269 14.0537 -24.2689 16.4604 TIMING: 2854000 CPU: 7461.79, 0.00255763/step Wall: 7461.79, 0.00255763/step, 5.0769 hours remaining, 206.898438 MB of memory in use. ENERGY: 2854000 618.1825 1712.6502 1733.6591 105.3310 -212720.7159 18379.8121 0.0000 0.0000 34447.2184 -155723.8625 298.7441 -190171.0809 -155633.6538 298.4746 9.1090 43.9563 560948.3869 3.4577 3.4092 PRESSURE: 2855000 192.482 -109.586 -81.2472 -109.585 -85.466 197.145 -81.2458 197.144 -113.951 GPRESSURE: 2855000 165.07 -118.714 -78.3055 -18.5004 27.6429 93.9903 -5.1335 235.688 -108.288 PRESSAVG: 2855000 8.00962 -10.186 -5.69822 -10.186 -10.8656 -6.8346 -5.69823 -6.83462 6.44914 GPRESSAVG: 2855000 8.33597 -10.3014 -5.75931 -10.1534 -11.0551 -6.65577 -5.71326 -7.37488 6.35156 TIMING: 2855000 CPU: 7464.36, 0.00256745/step Wall: 7464.36, 0.00256745/step, 5.09567 hours remaining, 206.898438 MB of memory in use. ENERGY: 2855000 564.7911 1807.7563 1717.3530 110.3858 -212133.9890 18087.3840 0.0000 0.0000 34517.2109 -155329.1080 299.3512 -189846.3189 -155236.7588 298.8617 -2.3117 28.1416 562542.6013 1.1977 1.2108 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2855000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2855000 WRITING COORDINATES TO RESTART FILE AT STEP 2855000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2855000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2856000 -233.815 29.7639 -99.2601 29.7647 -134.211 -65.4651 -99.26 -65.465 -21.7065 GPRESSURE: 2856000 -158.165 -16.1729 -151.766 94.7933 -101.919 -159.579 -86.5708 7.36071 -28.7631 PRESSAVG: 2856000 34.0343 -14.8195 -39.666 -14.8195 1.88724 -9.0706 -39.6659 -9.07056 -33.1842 GPRESSAVG: 2856000 33.8866 -14.8875 -40.0125 -14.1729 2.01149 -9.34803 -39.1991 -8.81535 -33.1973 TIMING: 2856000 CPU: 7466.95, 0.00258615/step Wall: 7466.95, 0.00258616/step, 5.13208 hours remaining, 206.898438 MB of memory in use. ENERGY: 2856000 615.3802 1832.3406 1743.5161 104.9934 -212244.2967 18088.8624 0.0000 0.0000 34542.6108 -155316.5931 299.5714 -189859.2039 -155226.2274 298.8773 -129.9107 -96.2822 561867.3368 0.9125 0.9003 LDB: ============= START OF LOAD BALANCING ============== 7470.87 LDB: ============== END OF LOAD BALANCING =============== 7470.87 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7470.87 LDB: ============= START OF LOAD BALANCING ============== 7471.13 LDB: Largest compute 5840 load 0.020893 is 17.4% of average load 0.119770 LDB: Average compute 0.001344 is 1.1% of average load 0.119770 LDB: TIME 7471.13 LOAD: AVG 0.11977 MAX 0.162465 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.625 MB LDB: TIME 7471.13 LOAD: AVG 0.11977 MAX 0.162465 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.703 MB LDB: TIME 7471.13 LOAD: AVG 0.11977 MAX 0.162465 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.703 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7471.14 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7471.14 PRESSURE: 2857000 -72.6271 -4.91649 30.0868 -4.91593 -148.769 -43.3081 30.0867 -43.3091 -39.2722 GPRESSURE: 2857000 -27.9527 -51.685 -58.7289 -2.44973 -141.125 -10.3832 73.0749 -50.5717 -2.92184 PRESSAVG: 2857000 11.8321 5.7335 5.56579 5.73349 -9.14895 0.62862 5.56576 0.628571 -13.4924 GPRESSAVG: 2857000 11.9989 6.07809 6.10348 5.1657 -9.15725 1.03417 4.91653 0.594839 -13.4646 TIMING: 2857000 CPU: 7469.52, 0.00257607/step Wall: 7469.52, 0.00257607/step, 5.11135 hours remaining, 208.132812 MB of memory in use. ENERGY: 2857000 601.1638 1765.5291 1735.5413 102.4131 -212057.8236 18139.2166 0.0000 0.0000 34468.3081 -155245.6516 298.9270 -189713.9597 -155152.8052 299.4382 -86.8894 -57.3333 560891.6421 -3.6031 -3.5410 PRESSURE: 2858000 -19.6989 -52.825 -62.2427 -52.825 -277.212 -31.9093 -62.2421 -31.9093 113.515 GPRESSURE: 2858000 19.2157 -68.9847 -48.6141 12.189 -255.168 -71.0087 -62.7184 -80.7095 152.9 PRESSAVG: 2858000 16.6732 20.912 -17.8783 20.912 8.87906 -31.1344 -17.8783 -31.1344 -3.41103 GPRESSAVG: 2858000 16.5148 20.2046 -18.0384 21.2827 8.65872 -31.365 -17.7065 -31.1628 -3.34196 TIMING: 2858000 CPU: 7472.1, 0.00257058/step Wall: 7472.1, 0.00257058/step, 5.09974 hours remaining, 208.203125 MB of memory in use. ENERGY: 2858000 587.0426 1753.9459 1715.7402 94.3933 -212656.3126 18400.2335 0.0000 0.0000 34675.3999 -155429.5572 300.7230 -190104.9571 -155332.6949 299.3802 -61.1320 -27.6840 562765.7307 7.3804 7.2772 PRESSURE: 2859000 -281.455 111.966 185.727 111.967 -205.241 -71.2515 185.726 -71.251 -79.2656 GPRESSURE: 2859000 -209.103 106.069 182.944 78.0918 -238.49 -48.5407 179.862 -17.7536 -10.1915 PRESSAVG: 2859000 12.8767 -39.4702 10.9798 -39.4702 12.3203 -5.82813 10.9799 -5.82817 -11.5546 GPRESSAVG: 2859000 12.7266 -39.4859 11.0293 -39.9185 12.3204 -5.73282 10.6445 -5.73129 -11.4971 TIMING: 2859000 CPU: 7474.66, 0.00256614/step Wall: 7474.66, 0.00256614/step, 5.09022 hours remaining, 208.531250 MB of memory in use. ENERGY: 2859000 599.3238 1759.4583 1728.1267 110.2025 -212117.3014 18170.1383 0.0000 0.0000 34396.2128 -155353.8389 298.3018 -189750.0517 -155264.6049 298.8681 -188.6538 -152.5950 563832.3747 4.5475 4.5166 PRESSURE: 2860000 30.5785 27.7129 -141.403 27.7141 -102.796 29.4322 -141.402 29.4317 -292.65 GPRESSURE: 2860000 115.734 -62.1354 -198.321 69.4581 -42.1642 -43.1235 -123.169 94.6813 -334.544 PRESSAVG: 2860000 -24.0695 4.04163 -8.12271 4.04161 37.912 16.9961 -8.12268 16.9961 -0.641115 GPRESSAVG: 2860000 -23.7098 4.13899 -7.80192 4.28939 37.9029 16.9664 -7.98182 16.8886 -0.959832 TIMING: 2860000 CPU: 7477.23, 0.00256801/step Wall: 7477.23, 0.00256801/step, 5.09323 hours remaining, 208.531250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2860000 580.0994 1745.4738 1730.5615 95.5140 -211936.4028 17785.6561 0.0000 0.0000 34562.9229 -155436.1753 299.7476 -189999.0981 -155346.2168 299.5799 -121.6226 -86.9913 560542.1085 4.4005 4.4111 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2860000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2860000 WRITING COORDINATES TO RESTART FILE AT STEP 2860000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2860000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 7481.26 LDB: ============== END OF LOAD BALANCING =============== 7481.26 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7481.26 LDB: ============= START OF LOAD BALANCING ============== 7481.52 LDB: Largest compute 5839 load 0.020811 is 17.4% of average load 0.119719 LDB: Average compute 0.001340 is 1.1% of average load 0.119719 LDB: TIME 7481.52 LOAD: AVG 0.119719 MAX 0.163335 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.109 MB LDB: TIME 7481.52 LOAD: AVG 0.119719 MAX 0.163335 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.168 MB LDB: TIME 7481.52 LOAD: AVG 0.119719 MAX 0.163335 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.168 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7481.53 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7481.53 PRESSURE: 2861000 -178.478 -215.134 -8.30775 -215.134 -35.178 106.284 -8.30787 106.284 120.072 GPRESSURE: 2861000 -139.045 -96.5121 -111.815 -280.393 23.6593 103.745 78.1768 109.378 128.97 PRESSAVG: 2861000 26.3337 16.5117 9.37175 16.5117 -7.81156 9.0408 9.37174 9.0408 -6.18074 GPRESSAVG: 2861000 26.2416 15.8653 9.2776 16.6806 -7.91289 9.31515 9.19173 8.94827 -6.2277 TIMING: 2861000 CPU: 7479.91, 0.00268416/step Wall: 7479.91, 0.00268416/step, 5.32285 hours remaining, 208.429688 MB of memory in use. ENERGY: 2861000 605.2334 1781.3089 1713.7964 97.5636 -212314.3832 18109.1192 0.0000 0.0000 34471.4290 -155535.9328 298.9541 -190007.3617 -155445.3666 298.4000 -31.1946 4.5283 559921.0891 4.1138 4.0337 PRESSURE: 2862000 -212.007 14.3879 41.9482 14.3884 185.314 -185.712 41.9503 -185.712 74.0075 GPRESSURE: 2862000 -130.859 11.188 102.095 -46.6893 216.626 -294.631 45.7803 -104.943 65.8858 PRESSAVG: 2862000 16.2762 5.91992 15.5379 5.91994 -2.07118 -4.12614 15.5378 -4.12612 -16.7642 GPRESSAVG: 2862000 16.2824 6.33136 15.1028 5.42097 -2.28066 -4.38978 15.8935 -4.14545 -16.5986 TIMING: 2862000 CPU: 7482.47, 0.00255901/step Wall: 7482.47, 0.00255901/step, 5.07394 hours remaining, 208.871094 MB of memory in use. ENERGY: 2862000 602.5350 1789.4260 1717.3912 105.8012 -212414.0466 18231.0874 0.0000 0.0000 34417.4381 -155550.3677 298.4859 -189967.8058 -155462.0152 299.0396 15.7714 50.5512 561144.1049 -0.8531 -0.8656 PRESSURE: 2863000 33.6532 -17.2882 -97.8195 -17.2886 -127.731 14.9351 -97.8198 14.934 285.252 GPRESSURE: 2863000 37.6955 -8.18676 -90.3915 -26.4635 -81.8017 -2.71754 -131.963 -19.7854 320.975 PRESSAVG: 2863000 -37.5645 -1.42908 -0.0391459 -1.42909 1.69603 24.6904 -0.0391651 24.6904 41.6311 GPRESSAVG: 2863000 -37.6255 -0.83275 0.384259 -1.24475 1.75572 25.1288 -0.407882 24.4427 41.4907 TIMING: 2863000 CPU: 7485.03, 0.00256085/step Wall: 7485.03, 0.00256085/step, 5.07689 hours remaining, 208.871094 MB of memory in use. ENERGY: 2863000 554.5203 1772.6872 1745.9716 102.8997 -212202.2696 18236.3241 0.0000 0.0000 34454.0815 -155335.7850 298.8037 -189789.8666 -155235.4867 299.2924 63.7248 92.2895 562892.7372 1.9209 1.8736 PRESSURE: 2864000 -9.29975 -45.5485 67.0701 -45.5498 59.5914 -1.16605 67.0697 -1.16705 -92.5847 GPRESSURE: 2864000 42.7084 -37.4445 14.2943 -117.684 73.4564 15.429 74.1305 -38.2631 -71.5994 PRESSAVG: 2864000 -55.849 9.07968 -19.5843 9.07968 19.3387 -10.0354 -19.5843 -10.0354 22.7048 GPRESSAVG: 2864000 -55.7344 9.05183 -19.6824 8.85 19.1887 -10.4405 -19.6308 -9.46188 22.8249 TIMING: 2864000 CPU: 7487.61, 0.00257548/step Wall: 7487.61, 0.00257548/step, 5.10517 hours remaining, 208.871094 MB of memory in use. ENERGY: 2864000 609.7299 1726.9539 1728.0048 102.3208 -211947.3571 18196.0773 0.0000 0.0000 34397.1046 -155187.1658 298.3095 -189584.2704 -155088.5550 299.4570 -14.0977 14.8551 562462.3175 -4.6018 -4.5736 LDB: ============= START OF LOAD BALANCING ============== 7491.53 LDB: ============== END OF LOAD BALANCING =============== 7491.53 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7491.54 LDB: ============= START OF LOAD BALANCING ============== 7491.79 LDB: Largest compute 5839 load 0.021300 is 17.8% of average load 0.119736 LDB: Average compute 0.001342 is 1.1% of average load 0.119736 LDB: TIME 7491.8 LOAD: AVG 0.119736 MAX 0.16039 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.516 MB LDB: TIME 7491.8 LOAD: AVG 0.119736 MAX 0.16039 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.758 MB LDB: TIME 7491.8 LOAD: AVG 0.119736 MAX 0.16039 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.758 MB LDB: ============== END OF LOAD BALANCING =============== 7491.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7491.8 PRESSURE: 2865000 -273.748 7.93129 -23.0402 7.931 -224.499 -8.47159 -23.041 -8.47155 -337.998 GPRESSURE: 2865000 -226.748 7.62028 -9.59311 49.7847 -157.227 -6.76809 21.7542 10.3281 -348 PRESSAVG: 2865000 14.0417 -3.0985 -4.81155 -3.09847 13.1954 -33.3955 -4.81154 -33.3954 -11.0913 GPRESSAVG: 2865000 13.9267 -3.74873 -4.64018 -2.80381 13.5936 -32.4849 -4.56875 -34.0506 -11.4217 TIMING: 2865000 CPU: 7490.19, 0.00258354/step Wall: 7490.19, 0.00258354/step, 5.12044 hours remaining, 209.312500 MB of memory in use. ENERGY: 2865000 647.0393 1724.1051 1739.5640 116.4563 -212009.1944 17900.4433 0.0000 0.0000 34266.6186 -155614.9678 297.1779 -189881.5864 -155515.3523 298.9923 -278.7480 -243.9919 563897.8098 5.3819 5.3662 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2865000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2865000 WRITING COORDINATES TO RESTART FILE AT STEP 2865000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2865000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2866000 43.0083 -97.4485 67.8713 -97.4505 -220.761 18.7865 67.8726 18.7859 -51.1988 GPRESSURE: 2866000 52.507 -146.741 94.2132 -42.5118 -188.61 -33.2702 6.33153 32.6626 6.87321 PRESSAVG: 2866000 36.7845 -16.6144 4.93189 -16.6145 -14.5232 -5.09054 4.93189 -5.09056 4.23645 GPRESSAVG: 2866000 36.5297 -16.4521 5.01801 -16.6668 -14.6046 -5.3976 4.72222 -5.1217 4.27917 TIMING: 2866000 CPU: 7492.78, 0.00259055/step Wall: 7492.78, 0.00259055/step, 5.1336 hours remaining, 209.453125 MB of memory in use. ENERGY: 2866000 628.8316 1828.9254 1720.8793 107.7437 -212734.0681 18299.6390 0.0000 0.0000 34399.6922 -155748.3567 298.3320 -190148.0489 -155657.2973 298.3083 -76.3172 -43.0767 560822.5846 8.8326 8.7348 PRESSURE: 2867000 -43.2074 60.3203 242.684 60.3205 47.8482 116.781 242.685 116.779 -169.08 GPRESSURE: 2867000 -26.6861 87.7669 194.613 -31.6784 47.5754 -1.01805 216.921 143.884 -94.4761 PRESSAVG: 2867000 1.21004 0.801051 8.68558 0.801059 7.95143 -3.41517 8.68558 -3.41518 -16.8015 GPRESSAVG: 2867000 1.20063 1.28995 8.17451 0.315328 7.72638 -3.25304 9.16236 -3.37372 -16.7303 TIMING: 2867000 CPU: 7495.35, 0.00257089/step Wall: 7495.35, 0.00257089/step, 5.09394 hours remaining, 209.523438 MB of memory in use. ENERGY: 2867000 576.8771 1795.3783 1708.2563 97.7428 -212066.5168 17975.0625 0.0000 0.0000 34446.8010 -155466.3988 298.7405 -189913.1999 -155367.5851 298.4014 -54.8132 -24.5289 562131.0354 -2.5467 -2.6011 PRESSURE: 2868000 -73.3376 -0.0321866 -94.3654 -0.0322312 -21.1833 72.6767 -94.3653 72.677 235.65 GPRESSURE: 2868000 -32.4803 12.0035 -66.9652 1.4478 14.4615 125.254 -77.8622 93.4142 264.482 PRESSAVG: 2868000 1.90298 14.8892 2.66532 14.8892 -18.0873 17.195 2.66531 17.195 31.8537 GPRESSAVG: 2868000 1.96762 14.9899 3.05364 14.7541 -18.1089 17.1227 2.17438 17.108 31.9487 TIMING: 2868000 CPU: 7497.93, 0.00257687/step Wall: 7497.93, 0.00257687/step, 5.10506 hours remaining, 209.523438 MB of memory in use. ENERGY: 2868000 611.9532 1819.7517 1733.3298 101.1857 -212393.6174 18330.0116 0.0000 0.0000 34502.0830 -155295.3023 299.2200 -189797.3853 -155202.8705 299.5795 47.0432 82.1545 561484.6691 5.2231 5.2692 LDB: ============= START OF LOAD BALANCING ============== 7501.85 LDB: ============== END OF LOAD BALANCING =============== 7501.85 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7501.86 LDB: ============= START OF LOAD BALANCING ============== 7502.11 LDB: Largest compute 5840 load 0.021670 is 18.1% of average load 0.119796 LDB: Average compute 0.001347 is 1.1% of average load 0.119796 LDB: TIME 7502.12 LOAD: AVG 0.119796 MAX 0.161752 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.008 MB LDB: TIME 7502.12 LOAD: AVG 0.119796 MAX 0.161752 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.027 MB LDB: TIME 7502.12 LOAD: AVG 0.119796 MAX 0.161752 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.027 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7502.12 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7502.12 PRESSURE: 2869000 228.101 139.642 85.8 139.643 259.916 190.566 85.8011 190.565 154.896 GPRESSURE: 2869000 323.288 133.817 73.6628 166.23 281.67 199.519 121.747 154.781 140.714 PRESSAVG: 2869000 29.9689 4.34815 21.5507 4.34818 -26.3335 20.7959 21.5507 20.7959 -9.59868 GPRESSAVG: 2869000 30.0533 3.98524 21.8638 4.72648 -26.2712 21.0511 21.46 20.7904 -9.74041 TIMING: 2869000 CPU: 7500.51, 0.00257737/step Wall: 7500.51, 0.00257737/step, 5.10535 hours remaining, 206.417969 MB of memory in use. ENERGY: 2869000 610.0818 1773.3223 1707.9014 91.2145 -212757.1307 18752.8644 0.0000 0.0000 34442.3488 -155379.3975 298.7019 -189821.7463 -155290.6987 299.3268 214.3044 248.5575 562566.3432 -1.9878 -1.9861 PRESSURE: 2870000 211.591 22.7637 58.4726 22.7639 239.069 180.674 58.4731 180.673 58.3897 GPRESSURE: 2870000 216.468 39.9159 -18.8706 -23.4113 342.876 189.757 109.918 188.046 35.47 PRESSAVG: 2870000 -29.5136 -7.77318 23.6519 -7.77317 13.2229 22.2375 23.6519 22.2374 -5.14665 GPRESSAVG: 2870000 -29.8814 -7.63925 23.1085 -7.72617 13.4762 21.955 23.6825 22.5994 -4.99053 TIMING: 2870000 CPU: 7503.08, 0.00256754/step Wall: 7503.08, 0.00256754/step, 5.08516 hours remaining, 206.687500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2870000 639.8526 1781.5964 1702.9373 99.4182 -212452.5152 18518.9441 0.0000 0.0000 34504.8579 -155204.9085 299.2440 -189709.7664 -155111.4038 299.3949 169.6832 198.2714 561904.7578 -7.1458 -7.1319 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2870000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2870000 WRITING COORDINATES TO RESTART FILE AT STEP 2870000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2870000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2871000 -264.482 -6.2821 80.2192 -6.28132 -457.338 -13.7763 80.2203 -13.7768 -56.3498 GPRESSURE: 2871000 -200.947 40.4998 52.9779 -4.90297 -457.106 -60.4589 121.289 13.7263 -21.128 PRESSAVG: 2871000 9.2742 6.86978 -23.0862 6.86974 36.6499 -0.184954 -23.0862 -0.184974 -47.2449 GPRESSAVG: 2871000 9.44121 7.20431 -22.7358 6.46745 36.0226 -0.513746 -23.2947 0.052232 -47.0869 TIMING: 2871000 CPU: 7506.34, 0.00326788/step Wall: 7506.34, 0.00326788/step, 6.47131 hours remaining, 206.687500 MB of memory in use. ENERGY: 2871000 605.6982 1772.7371 1724.6666 100.4172 -211900.7815 17902.6875 0.0000 0.0000 34661.6194 -155132.9556 300.6035 -189794.5749 -155037.1042 299.8340 -259.3899 -226.3936 562676.1451 -0.4403 -0.5410 PRESSURE: 2872000 164.067 160.14 80.9397 160.139 16.059 125.59 80.9394 125.591 98.6772 GPRESSURE: 2872000 177.886 255.52 53.6361 104.966 88.9738 52.4257 116.822 188.513 110.638 PRESSAVG: 2872000 3.62782 32.5113 -5.30867 32.5113 -22.5466 -3.69847 -5.30866 -3.69848 15.266 GPRESSAVG: 2872000 3.75162 32 -5.85383 33.3502 -22.3917 -3.30616 -4.9804 -4.02271 15.2837 TIMING: 2872000 CPU: 7508.91, 0.00256257/step Wall: 7508.91, 0.00256257/step, 5.07389 hours remaining, 206.687500 MB of memory in use. ENERGY: 2872000 606.7367 1858.1790 1710.9866 106.2454 -212154.3768 18270.0542 0.0000 0.0000 34336.5024 -155265.6723 297.7840 -189602.1747 -155171.3537 299.6489 92.9345 125.8328 561778.1807 -1.2176 -1.1188 LDB: ============= START OF LOAD BALANCING ============== 7512.83 LDB: ============== END OF LOAD BALANCING =============== 7512.83 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7512.83 LDB: ============= START OF LOAD BALANCING ============== 7513.09 LDB: Largest compute 5840 load 0.022316 is 18.6% of average load 0.119792 LDB: Average compute 0.001340 is 1.1% of average load 0.119792 LDB: TIME 7513.09 LOAD: AVG 0.119792 MAX 0.162825 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.824 MB LDB: TIME 7513.09 LOAD: AVG 0.119792 MAX 0.162825 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.844 MB LDB: TIME 7513.09 LOAD: AVG 0.119792 MAX 0.162825 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.844 MB LDB: ============== END OF LOAD BALANCING =============== 7513.09 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7513.1 PRESSURE: 2873000 115.621 -66.5119 6.37486 -66.5115 -75.4666 46.408 6.37564 46.411 -52.7392 GPRESSURE: 2873000 159.805 -63.7683 1.92382 -89.318 -52.6721 145.87 95.6859 -52.7764 -22.6808 PRESSAVG: 2873000 21.1965 19.2614 -15.9719 19.2614 -20.1737 -24.1679 -15.9719 -24.1679 3.78457 GPRESSAVG: 2873000 20.8613 19.7453 -15.5211 18.4285 -19.7316 -24.0357 -15.8968 -24.4268 3.58713 TIMING: 2873000 CPU: 7511.48, 0.00257572/step Wall: 7511.48, 0.00257572/step, 5.09922 hours remaining, 208.210938 MB of memory in use. ENERGY: 2873000 614.4584 1802.1706 1724.3732 99.4445 -212459.9002 18518.0075 0.0000 0.0000 34604.4491 -155096.9970 300.1077 -189701.4461 -155010.6938 299.5305 -4.1949 28.1508 563003.7256 1.6025 1.5723 PRESSURE: 2874000 57.8187 -191.897 51.5144 -191.896 -49.0122 102.834 51.516 102.834 -124.152 GPRESSURE: 2874000 85.6482 -198.23 127.614 -186.977 -5.57764 142.251 -63.0156 49.0605 -97.8278 PRESSAVG: 2874000 35.108 -23.4734 -18.2282 -23.4734 3.23714 19.7833 -18.2282 19.7833 -35.7597 GPRESSAVG: 2874000 35.3953 -23.5728 -18.6167 -23.3154 2.83326 19.632 -18.2035 20.1196 -35.5728 TIMING: 2874000 CPU: 7514.04, 0.00256093/step Wall: 7514.04, 0.00256093/step, 5.06922 hours remaining, 208.437500 MB of memory in use. ENERGY: 2874000 606.4564 1756.7560 1722.0410 101.7522 -212512.7302 18415.2191 0.0000 0.0000 34474.5420 -155435.9634 298.9811 -189910.5054 -155349.3934 299.6281 -38.4485 -5.9191 562613.7219 0.8618 0.8852 PRESSURE: 2875000 -127.692 -133.886 -71.6907 -133.887 -118.345 -104.366 -71.6896 -104.366 95.133 GPRESSURE: 2875000 -68.8866 -79.239 3.04626 -172.564 -57.9374 -82.6081 -151.695 -89.2415 65.5296 PRESSAVG: 2875000 19.1297 -15.7134 3.61348 -15.7134 -5.26884 20.2119 3.61345 20.2119 -5.26316 GPRESSAVG: 2875000 19.1641 -15.602 3.58835 -15.6268 -5.1255 19.9983 3.46302 20.1484 -5.34541 TIMING: 2875000 CPU: 7516.61, 0.00256844/step Wall: 7516.61, 0.00256844/step, 5.08338 hours remaining, 208.437500 MB of memory in use. ENERGY: 2875000 615.7578 1879.9732 1709.3943 94.5604 -212239.3016 18235.8760 0.0000 0.0000 34500.3754 -155203.3646 299.2051 -189703.7400 -155111.5838 299.5363 -50.3012 -20.4315 560953.2918 2.8659 2.8977 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2875000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2875000 WRITING COORDINATES TO RESTART FILE AT STEP 2875000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2875000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2876000 99.7756 -60.5966 0.659492 -60.5964 -110.214 -35.6308 0.660509 -35.6301 -81.248 GPRESSURE: 2876000 121.431 -75.5098 -42.4881 -32.2737 -38.0288 25.8497 -3.73826 -69.1727 -55.4236 PRESSAVG: 2876000 41.6131 1.36509 3.00145 1.36507 -34.9222 18.1874 3.00144 18.1874 14.1088 GPRESSAVG: 2876000 41.801 1.60998 3.07464 1.33057 -34.6519 18.9485 2.90709 17.8901 14.0753 TIMING: 2876000 CPU: 7519.29, 0.00267939/step Wall: 7519.29, 0.00267939/step, 5.30222 hours remaining, 208.437500 MB of memory in use. ENERGY: 2876000 574.5386 1781.5435 1692.7221 92.3554 -211736.5770 17995.7342 0.0000 0.0000 34612.3359 -154987.3473 300.1761 -189599.6833 -154891.7867 300.1854 -30.5622 9.3262 561509.9565 6.9332 7.0748 LDB: ============= START OF LOAD BALANCING ============== 7523.22 LDB: ============== END OF LOAD BALANCING =============== 7523.22 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7523.22 LDB: ============= START OF LOAD BALANCING ============== 7523.48 LDB: Largest compute 5840 load 0.021241 is 17.7% of average load 0.119707 LDB: Average compute 0.001336 is 1.1% of average load 0.119707 LDB: TIME 7523.48 LOAD: AVG 0.119707 MAX 0.16104 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.453 MB LDB: TIME 7523.48 LOAD: AVG 0.119707 MAX 0.16104 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.473 MB LDB: TIME 7523.48 LOAD: AVG 0.119707 MAX 0.16104 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.473 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7523.48 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7523.49 PRESSURE: 2877000 -160.557 108.45 -13.6558 108.449 26.532 46.4926 -13.6564 46.4937 -43.957 GPRESSURE: 2877000 -110.162 48.8201 -66.9406 114.079 -28.3727 64.6975 -36.9193 -28.4884 59.7021 PRESSAVG: 2877000 -18.2794 -14.9128 -11.0727 -14.9128 -9.72851 11.2058 -11.0727 11.2058 23.9423 GPRESSAVG: 2877000 -18.4384 -14.9776 -11.3958 -14.9152 -9.67493 10.8865 -10.8225 11.952 24.2059 TIMING: 2877000 CPU: 7521.88, 0.00258809/step Wall: 7521.88, 0.00258809/step, 5.12082 hours remaining, 207.187500 MB of memory in use. ENERGY: 2877000 579.3230 1761.3245 1733.8941 109.9031 -211938.9337 18173.9877 0.0000 0.0000 34481.3631 -155099.1382 299.0403 -189580.5013 -155007.7523 300.1069 -59.3272 -26.2774 562609.6556 -1.3552 -1.3025 PRESSURE: 2878000 -110.803 -176.738 134.834 -176.738 95.9776 -170.321 134.834 -170.32 -97.7112 GPRESSURE: 2878000 -20.7261 -163.482 65.9209 -157.385 116.952 -123.773 169.68 -132.429 -106.646 PRESSAVG: 2878000 3.27832 0.260254 14.0035 0.260234 -19.9788 -11.1085 14.0035 -11.1085 31.79 GPRESSAVG: 2878000 3.34874 0.10566 14.4152 0.636991 -19.7458 -11.5677 14.01 -10.8564 31.5128 TIMING: 2878000 CPU: 7524.45, 0.00256772/step Wall: 7524.45, 0.00256772/step, 5.0798 hours remaining, 207.187500 MB of memory in use. ENERGY: 2878000 605.5541 1819.4702 1705.6482 107.5791 -212018.8322 17960.4171 0.0000 0.0000 34779.1084 -155041.0552 301.6225 -189820.1636 -154952.1212 300.9232 -37.5121 -3.4735 559942.4690 5.0298 5.0386 PRESSURE: 2879000 159.296 -52.7111 53.0045 -52.7111 45.8204 11.6852 53.0048 11.6852 -105.328 GPRESSURE: 2879000 194.568 -17.7569 27.9055 20.7702 44.7173 33.9904 44.2352 -26.6368 -30.0712 PRESSAVG: 2879000 12.2412 -0.890042 -2.53446 -0.89006 -1.23952 -6.53798 -2.53444 -6.53797 -25.3513 GPRESSAVG: 2879000 12.2529 -0.833695 -2.76238 -1.33252 -1.28132 -6.33581 -2.4379 -6.51694 -25.0668 TIMING: 2879000 CPU: 7527.01, 0.00256223/step Wall: 7527.01, 0.00256223/step, 5.06824 hours remaining, 207.226562 MB of memory in use. ENERGY: 2879000 608.9778 1803.3779 1724.2861 106.7986 -211770.8531 18119.6345 0.0000 0.0000 34577.4450 -154830.3332 299.8735 -189407.7782 -154738.7062 300.3189 33.2626 69.7382 561756.0593 -4.7832 -4.6984 PRESSURE: 2880000 -63.8964 108.63 -139.957 108.63 33.6269 -33.1431 -139.956 -33.143 179.101 GPRESSURE: 2880000 -41.981 136.729 -191.093 29.4633 97.0824 -72.8729 -153.178 -72.2984 193.498 PRESSAVG: 2880000 10.7353 26.3274 39.3567 26.3273 -8.81442 53.5105 39.3567 53.5106 3.5339 GPRESSAVG: 2880000 10.8378 26.3118 39.4776 26.4052 -8.7429 53.48 39.4954 53.6032 3.34315 TIMING: 2880000 CPU: 7529.58, 0.00256829/step Wall: 7529.58, 0.00256829/step, 5.0795 hours remaining, 207.226562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2880000 586.4786 1813.4803 1725.5376 96.2636 -212477.3238 18428.9467 0.0000 0.0000 34513.9748 -155312.6423 299.3231 -189826.6171 -155219.7677 300.5553 49.6105 82.8666 561939.8799 1.8183 1.8127 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2880000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2880000 WRITING COORDINATES TO RESTART FILE AT STEP 2880000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2880000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 7533.54 LDB: ============== END OF LOAD BALANCING =============== 7533.54 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7533.55 LDB: ============= START OF LOAD BALANCING ============== 7533.8 LDB: Largest compute 5840 load 0.021878 is 18.3% of average load 0.119766 LDB: Average compute 0.001335 is 1.1% of average load 0.119766 LDB: TIME 7533.81 LOAD: AVG 0.119766 MAX 0.162633 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.414 MB LDB: TIME 7533.81 LOAD: AVG 0.119766 MAX 0.162633 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.617 MB LDB: TIME 7533.81 LOAD: AVG 0.119766 MAX 0.162633 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.617 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7533.81 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7533.81 PRESSURE: 2881000 30.8782 105.961 -19.3251 105.96 -180.194 86.9208 -19.3263 86.9212 100.407 GPRESSURE: 2881000 98.8335 107.126 25.7925 79.8784 -129.323 108.956 -144.853 101.108 77.3875 PRESSAVG: 2881000 -22.8151 -18.2675 -45.874 -18.2674 28.2154 -1.62455 -45.874 -1.62462 4.85847 GPRESSAVG: 2881000 -22.9639 -18.4237 -45.9966 -18.0683 28.1301 -1.62691 -45.9931 -1.51916 4.94235 TIMING: 2881000 CPU: 7532.21, 0.00262944/step Wall: 7532.21, 0.00262944/step, 5.19972 hours remaining, 208.007812 MB of memory in use. ENERGY: 2881000 568.2201 1795.7342 1746.5237 100.9348 -211958.5177 18148.3474 0.0000 0.0000 34432.6682 -155166.0893 298.6180 -189598.7575 -155075.6274 299.5697 -16.3029 15.6328 562088.5901 3.4196 3.3695 PRESSURE: 2882000 -207.44 -77.3289 126.87 -77.3284 108.494 0.934468 126.871 0.932916 109.491 GPRESSURE: 2882000 -105.442 -35.3797 86.3218 -157.694 113.224 0.510068 96.9073 40.1312 100.979 PRESSAVG: 2882000 -11.6623 29.9642 -10.4511 29.9642 15.3099 -6.75991 -10.4511 -6.75991 -10.0169 GPRESSAVG: 2882000 -11.6449 30.1242 -9.9543 29.8898 15.2608 -6.71587 -10.7645 -7.32763 -10.0942 TIMING: 2882000 CPU: 7534.77, 0.00256412/step Wall: 7534.77, 0.00256412/step, 5.06984 hours remaining, 208.210938 MB of memory in use. ENERGY: 2882000 584.3055 1834.3587 1722.7241 102.6192 -212267.4631 18172.4091 0.0000 0.0000 34493.1889 -155357.8576 299.1428 -189851.0465 -155263.5232 299.6162 3.5153 36.2536 561563.0002 -2.1231 -2.1594 PRESSURE: 2883000 -76.6234 -3.96697 -16.7657 -3.96849 15.5287 -76.6415 -16.7663 -76.6405 -34.8778 GPRESSURE: 2883000 -36.3001 -72.0282 -50.7568 15.5733 84.0616 -181.736 -28.0147 -51.1778 -36.4821 PRESSAVG: 2883000 -17.6078 4.50286 14.7893 4.50283 21.2488 -3.12821 14.7893 -3.12824 5.32431 GPRESSAVG: 2883000 -17.7856 4.10856 14.3502 4.87262 21.2731 -3.4989 15.325 -2.51155 5.46022 TIMING: 2883000 CPU: 7537.34, 0.00256539/step Wall: 7537.34, 0.00256539/step, 5.07163 hours remaining, 208.210938 MB of memory in use. ENERGY: 2883000 626.7640 1773.4399 1742.3752 101.2717 -212532.7832 18313.8962 0.0000 0.0000 34500.7995 -155474.2367 299.2088 -189975.0362 -155383.8076 299.0329 -31.9908 3.7598 561902.7287 2.9884 2.9826 PRESSURE: 2884000 -28.8572 -27.989 -20.0707 -27.9899 11.9175 -24.4984 -20.0706 -24.4985 109.979 GPRESSURE: 2884000 31.9417 -42.4297 39.2751 0.661036 8.5382 5.32795 -50.6836 7.47211 168.032 PRESSAVG: 2884000 -8.67369 4.59022 9.86348 4.59023 -0.7138 -6.6406 9.86347 -6.64062 7.83524 GPRESSAVG: 2884000 -8.49443 4.75073 10.0169 4.16687 -0.626206 -6.31185 9.75876 -6.34376 7.67397 TIMING: 2884000 CPU: 7539.9, 0.00256698/step Wall: 7539.9, 0.00256698/step, 5.07406 hours remaining, 208.484375 MB of memory in use. ENERGY: 2884000 624.5940 1807.1057 1743.4301 101.8697 -212796.1442 18526.5131 0.0000 0.0000 34210.3657 -155782.2659 296.6900 -189992.6316 -155693.0255 298.2658 31.0132 69.5038 561288.5537 -0.5174 -0.4822 LDB: ============= START OF LOAD BALANCING ============== 7543.83 LDB: ============== END OF LOAD BALANCING =============== 7543.83 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7543.83 LDB: ============= START OF LOAD BALANCING ============== 7544.09 LDB: Largest compute 5840 load 0.021800 is 18.2% of average load 0.119878 LDB: Average compute 0.001336 is 1.1% of average load 0.119878 LDB: TIME 7544.09 LOAD: AVG 0.119878 MAX 0.161809 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.617 MB LDB: TIME 7544.09 LOAD: AVG 0.119878 MAX 0.161809 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.695 MB LDB: TIME 7544.09 LOAD: AVG 0.119878 MAX 0.161809 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.695 MB LDB: ============== END OF LOAD BALANCING =============== 7544.09 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7544.1 PRESSURE: 2885000 -112.425 117.374 -55.4456 117.373 -190.351 57.0608 -55.4458 57.0604 236.399 GPRESSURE: 2885000 -59.0285 87.8328 -55.6922 120.237 -173.819 62.1654 -61.3907 13.9929 263.013 PRESSAVG: 2885000 2.88598 12.4743 -9.19191 12.4743 -7.00455 19.6236 -9.19188 19.6236 -9.2729 GPRESSAVG: 2885000 2.73717 12.0722 -8.92131 13.2027 -7.08986 19.269 -9.70074 19.367 -9.16789 TIMING: 2885000 CPU: 7542.49, 0.002584/step Wall: 7542.49, 0.002584/step, 5.10698 hours remaining, 207.300781 MB of memory in use. ENERGY: 2885000 595.6168 1782.0424 1715.9099 110.9925 -212841.5842 18383.2058 0.0000 0.0000 34423.3685 -155830.4483 298.5373 -190253.8169 -155739.3397 298.7834 -22.1261 10.0552 561508.6342 -4.4638 -4.5069 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2885000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2885000 WRITING COORDINATES TO RESTART FILE AT STEP 2885000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2885000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2886000 -10.9805 34.224 62.4887 34.2248 -250.615 210.331 62.4895 210.331 -16.9251 GPRESSURE: 2886000 -13.7475 -1.56295 183.512 90.824 -213.204 160.734 -8.89773 172.2 54.8811 PRESSAVG: 2886000 -6.33848 10.6498 22.4712 10.6498 -29.3618 12.5678 22.4713 12.5678 21.8235 GPRESSAVG: 2886000 -6.62544 11.0863 22.2017 10.1549 -29.2974 12.3393 22.3121 12.3417 21.7748 TIMING: 2886000 CPU: 7545.59, 0.00310593/step Wall: 7545.59, 0.00310593/step, 6.13766 hours remaining, 207.832031 MB of memory in use. ENERGY: 2886000 630.7797 1824.6869 1704.9202 100.5518 -212220.0014 18242.3214 0.0000 0.0000 34264.5939 -155452.1475 297.1603 -189716.7415 -155355.5016 298.4672 -92.8403 -57.3569 562217.6209 -4.6256 -4.7160 PRESSURE: 2887000 -232.901 -47.3166 50.8064 -47.3155 -223.368 -85.8222 50.8059 -85.8247 -125.905 GPRESSURE: 2887000 -208.001 -37.8794 39.2521 -44.3004 -133.449 -50.9018 2.1622 -80.4126 -140.862 PRESSAVG: 2887000 38.1056 -16.7874 12.119 -16.7874 -47.6461 3.45764 12.119 3.45765 14.2803 GPRESSAVG: 2887000 38.0413 -16.845 11.8871 -16.973 -47.6977 3.24017 12.3553 3.86618 14.4297 TIMING: 2887000 CPU: 7548.15, 0.00256196/step Wall: 7548.15, 0.00256196/step, 5.062 hours remaining, 207.832031 MB of memory in use. ENERGY: 2887000 628.7291 1843.8667 1708.5147 108.5110 -212867.6147 18305.9772 0.0000 0.0000 34389.2770 -155882.7390 298.2416 -190272.0160 -155789.0242 297.7775 -194.0579 -160.7706 562264.7609 1.5799 1.5911 PRESSURE: 2888000 -15.9354 -259.032 12.9991 -259.032 30.4757 2.70611 12.9998 2.70635 106.094 GPRESSURE: 2888000 104.853 -199.747 -23.561 -276.627 28.9914 -22.4224 46.8456 -21.1257 87.1204 PRESSAVG: 2888000 4.22584 9.00976 -26.5485 9.00975 -28.8245 4.03838 -26.5484 4.03841 29.656 GPRESSAVG: 2888000 4.20445 9.23138 -26.6194 9.13421 -28.9545 4.34543 -26.1072 4.12278 29.8427 TIMING: 2888000 CPU: 7550.72, 0.00256609/step Wall: 7550.72, 0.00256609/step, 5.06945 hours remaining, 207.832031 MB of memory in use. ENERGY: 2888000 579.4390 1758.3449 1717.2585 90.9530 -212379.5449 18319.2822 0.0000 0.0000 34400.2088 -155514.0585 298.3365 -189914.2673 -155422.0919 297.9924 40.2115 73.6548 561890.4400 1.6858 1.6976 LDB: ============= START OF LOAD BALANCING ============== 7554.64 LDB: ============== END OF LOAD BALANCING =============== 7554.64 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7554.64 LDB: ============= START OF LOAD BALANCING ============== 7554.9 LDB: Largest compute 5840 load 0.021667 is 18.1% of average load 0.119830 LDB: Average compute 0.001332 is 1.1% of average load 0.119830 LDB: TIME 7554.91 LOAD: AVG 0.11983 MAX 0.161224 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.211 MB LDB: TIME 7554.91 LOAD: AVG 0.11983 MAX 0.161224 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.215 MB LDB: TIME 7554.91 LOAD: AVG 0.11983 MAX 0.161224 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.215 MB LDB: ============== END OF LOAD BALANCING =============== 7554.91 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7554.91 PRESSURE: 2889000 -15.1703 -44.8691 -59.0247 -44.8678 126.804 31.5178 -59.0239 31.5177 -9.46027 GPRESSURE: 2889000 47.4629 45.9831 -19.3549 -99.6426 188.974 -10.3351 41.362 125.315 -24.2723 PRESSAVG: 2889000 41.3734 14.034 -10.1475 14.034 -50.403 34.8161 -10.1475 34.8161 10.5884 GPRESSAVG: 2889000 41.5747 13.9903 -9.50948 14.4353 -50.445 34.52 -10.3505 34.9926 10.4665 TIMING: 2889000 CPU: 7553.3, 0.00257807/step Wall: 7553.3, 0.00257807/step, 5.0924 hours remaining, 207.085938 MB of memory in use. ENERGY: 2889000 566.9799 1760.9478 1737.3946 95.6993 -212239.1610 18258.0939 0.0000 0.0000 34206.6056 -155613.4399 296.6574 -189820.0455 -155519.7509 298.7830 34.0576 70.7217 562053.0578 0.5196 0.5320 PRESSURE: 2890000 -140.48 6.34722 -27.5671 6.34731 -49.0351 24.2604 -27.5667 24.2594 -138.922 GPRESSURE: 2890000 -147.194 76.6602 -20.6702 16.1586 -12.9248 44.6563 -40.9957 8.60728 -65.6217 PRESSAVG: 2890000 54.3511 -2.1284 -20.0477 -2.12841 -27.3076 2.29878 -20.0477 2.29873 -21.5183 GPRESSAVG: 2890000 54.3069 -2.15083 -20.7202 -2.41983 -26.9187 2.69851 -20.2092 1.91384 -21.7709 TIMING: 2890000 CPU: 7555.87, 0.00256672/step Wall: 7555.87, 0.00256672/step, 5.06928 hours remaining, 207.085938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2890000 629.9976 1808.4808 1725.0433 104.9100 -212239.4981 18076.0622 0.0000 0.0000 34430.0956 -155464.9086 298.5956 -189895.0042 -155365.7559 298.6302 -109.4788 -75.2469 561318.2226 1.8417 1.8725 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2890000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2890000 WRITING COORDINATES TO RESTART FILE AT STEP 2890000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2890000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2891000 103.519 53.7745 13.0798 53.7743 51.6148 56.1647 13.0791 56.1629 197.554 GPRESSURE: 2891000 148.005 71.0411 -30.8347 68.812 61.7179 44.8964 28.7358 50.7579 234.28 PRESSAVG: 2891000 -3.73632 -31.6354 -29.3001 -31.6353 20.3395 -2.52323 -29.3001 -2.52329 -10.8507 GPRESSAVG: 2891000 -3.4643 -31.4949 -28.7919 -31.7517 19.9066 -2.78001 -29.1644 -2.17488 -10.6259 TIMING: 2891000 CPU: 7558.51, 0.00264003/step Wall: 7558.51, 0.00264003/step, 5.21332 hours remaining, 207.085938 MB of memory in use. ENERGY: 2891000 599.5269 1816.8870 1724.1136 96.3622 -212400.9793 18312.1660 0.0000 0.0000 34558.3895 -155293.5341 299.7083 -189851.9236 -155209.5310 299.1858 117.5625 148.0010 559861.0417 1.9175 1.9388 PRESSURE: 2892000 -75.4834 -20.943 42.907 -20.9432 -306.241 -88.6191 42.9067 -88.6179 -198.946 GPRESSURE: 2892000 2.54704 -1.16233 127.224 -90.9851 -311.115 -102.3 -4.10735 -46.7738 -172.196 PRESSAVG: 2892000 12.3291 22.4483 -3.80017 22.4483 -20.2284 22.3571 -3.80023 22.357 -11.7105 GPRESSAVG: 2892000 12.117 22.232 -4.01408 22.63 -20.0934 22.2904 -3.92526 22.1808 -11.6845 TIMING: 2892000 CPU: 7561.07, 0.00256438/step Wall: 7561.07, 0.00256438/step, 5.06323 hours remaining, 207.085938 MB of memory in use. ENERGY: 2892000 614.4828 1781.2059 1710.2559 105.1586 -212202.7620 18030.8704 0.0000 0.0000 34686.9615 -155273.8269 300.8233 -189960.7883 -155177.9517 299.4222 -193.5569 -160.2545 561722.2058 -6.5366 -6.5536 LDB: ============= START OF LOAD BALANCING ============== 7564.99 LDB: ============== END OF LOAD BALANCING =============== 7564.99 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7565 LDB: ============= START OF LOAD BALANCING ============== 7565.25 LDB: Largest compute 5840 load 0.020617 is 17.2% of average load 0.119796 LDB: Average compute 0.001334 is 1.1% of average load 0.119796 LDB: TIME 7565.26 LOAD: AVG 0.119796 MAX 0.160623 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.695 MB LDB: TIME 7565.26 LOAD: AVG 0.119796 MAX 0.160623 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.695 MB LDB: TIME 7565.26 LOAD: AVG 0.119796 MAX 0.160623 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.695 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7565.26 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7565.26 PRESSURE: 2893000 87.235 -21.1508 84.2681 -21.1513 -42.4246 -119.203 84.2675 -119.204 116.713 GPRESSURE: 2893000 145.054 19.359 145.034 -15.6435 8.07 -98.3399 61.141 -76.7783 110.868 PRESSAVG: 2893000 -18.6526 -10.5283 -19.4149 -10.5283 7.51185 -2.96131 -19.415 -2.9613 12.8311 GPRESSAVG: 2893000 -18.5457 -10.3571 -19.7258 -10.5307 7.3612 -3.07487 -19.2618 -2.97517 12.7327 TIMING: 2893000 CPU: 7563.65, 0.00257876/step Wall: 7563.65, 0.00257876/step, 5.09089 hours remaining, 206.468750 MB of memory in use. ENERGY: 2893000 568.4044 1746.6704 1713.9431 107.9903 -212101.1123 18264.4716 0.0000 0.0000 34446.4077 -155253.2249 298.7371 -189699.6326 -155156.8362 299.0215 53.8410 87.9972 563664.8815 0.5634 0.5161 PRESSURE: 2894000 -16.974 137.464 42.0541 137.465 -32.7397 20.0397 42.0545 20.0395 177.988 GPRESSURE: 2894000 7.15409 142.569 -80.5919 170.903 34.1582 -34.2364 88.0525 132.821 184.915 PRESSAVG: 2894000 -7.18599 30.2562 -40.505 30.2562 -6.48715 -2.39117 -40.505 -2.39119 20.391 GPRESSAVG: 2894000 -7.44886 30.3547 -40.7337 30.2206 -6.31551 -2.02057 -40.2662 -1.93295 20.1671 TIMING: 2894000 CPU: 7566.22, 0.00256988/step Wall: 7566.22, 0.00256988/step, 5.07266 hours remaining, 207.000000 MB of memory in use. ENERGY: 2894000 593.7627 1778.8244 1710.6616 101.7898 -212386.3316 18347.3217 0.0000 0.0000 34677.0893 -155176.8822 300.7377 -189853.9715 -155083.5636 299.5085 42.7581 75.4092 561493.5045 2.2393 2.1342 PRESSURE: 2895000 60.1605 34.6701 -171.1 34.6695 147.941 212.258 -171.1 212.257 -283.684 GPRESSURE: 2895000 94.0774 -5.55086 -143.692 50.0368 151.298 102.951 -176.362 292.655 -210.884 PRESSAVG: 2895000 15.1953 19.8383 -19.5753 19.8384 -3.43581 6.83413 -19.5754 6.83417 -15.0444 GPRESSAVG: 2895000 15.3114 19.0783 -19.2989 20.3597 -3.21731 6.57564 -19.6884 6.21922 -15.3338 TIMING: 2895000 CPU: 7568.78, 0.00256582/step Wall: 7568.78, 0.00256582/step, 5.06393 hours remaining, 207.000000 MB of memory in use. ENERGY: 2895000 606.9041 1766.5264 1730.5682 108.0948 -212360.2366 18250.9766 0.0000 0.0000 34441.2112 -155455.9552 298.6920 -189897.1665 -155366.5575 298.8728 -25.1943 11.4971 560546.3321 -1.0950 -1.0799 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2895000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2895000 WRITING COORDINATES TO RESTART FILE AT STEP 2895000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2895000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2896000 -195.087 -120.3 78.6543 -120.299 -206.132 -6.27112 78.6541 -6.2702 -253.411 GPRESSURE: 2896000 -134.236 -75.5885 82.9305 -104.069 -186.805 -69.819 -27.8345 33.8112 -237.5 PRESSAVG: 2896000 10.9463 -18.4643 -20.2914 -18.4643 4.11638 -6.69865 -20.2915 -6.69866 -19.9777 GPRESSAVG: 2896000 11.1643 -18.0116 -19.7957 -19.0271 3.52042 -6.4231 -20.4992 -6.63205 -19.6842 TIMING: 2896000 CPU: 7571.84, 0.00305688/step Wall: 7571.84, 0.00305688/step, 6.03224 hours remaining, 207.000000 MB of memory in use. ENERGY: 2896000 602.1470 1823.5135 1701.1645 102.8651 -211971.1078 17901.2037 0.0000 0.0000 34495.0599 -155345.1541 299.1590 -189840.2140 -155253.3204 299.1485 -218.2099 -186.1805 562975.7271 -1.6383 -1.6665 LDB: ============= START OF LOAD BALANCING ============== 7575.77 LDB: ============== END OF LOAD BALANCING =============== 7575.77 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7575.77 LDB: ============= START OF LOAD BALANCING ============== 7576.03 LDB: Largest compute 5840 load 0.022168 is 18.5% of average load 0.119743 LDB: Average compute 0.001326 is 1.1% of average load 0.119743 LDB: TIME 7576.03 LOAD: AVG 0.119743 MAX 0.161438 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.703 MB LDB: TIME 7576.03 LOAD: AVG 0.119743 MAX 0.161438 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.906 MB LDB: TIME 7576.03 LOAD: AVG 0.119743 MAX 0.161438 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.906 MB LDB: ============== END OF LOAD BALANCING =============== 7576.03 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7576.04 PRESSURE: 2897000 -2.46062 -15.889 15.3001 -15.8898 -94.5145 -11.3998 15.3001 -11.4001 -11.9038 GPRESSURE: 2897000 55.2495 -14.9627 -94.9253 -19.9059 -20.3159 6.41263 70.3638 26.1145 -54.1627 PRESSAVG: 2897000 13.6578 -25.4829 4.31151 -25.4829 11.1608 9.56999 4.31153 9.56993 -19.4716 GPRESSAVG: 2897000 13.7178 -26.0221 4.00809 -24.9751 11.1651 9.46813 4.47879 9.98534 -19.8474 TIMING: 2897000 CPU: 7574.43, 0.00258485/step Wall: 7574.43, 0.00258485/step, 5.10005 hours remaining, 207.871094 MB of memory in use. ENERGY: 2897000 587.6963 1808.1704 1691.0637 112.0943 -212202.9987 17973.0897 0.0000 0.0000 34658.0105 -155372.8738 300.5722 -190030.8843 -155277.6237 299.3413 -36.2930 -6.4097 561145.8231 1.7823 1.6785 PRESSURE: 2898000 -204.296 70.4737 -76.1646 70.4729 -199.981 63.8392 -76.1646 63.8389 -191.662 GPRESSURE: 2898000 -178.748 65.1292 -47.5164 80.7592 -142.329 44.6063 -60.8174 112.126 -178.404 PRESSAVG: 2898000 -48.2511 -26.1745 15.3772 -26.1745 23.5581 10.6664 15.3772 10.6664 5.91117 GPRESSAVG: 2898000 -48.7294 -26.0221 15.017 -26.1341 23.6881 10.4977 15.1268 10.6135 6.14144 TIMING: 2898000 CPU: 7576.99, 0.00256735/step Wall: 7576.99, 0.00256735/step, 5.06481 hours remaining, 207.871094 MB of memory in use. ENERGY: 2898000 580.5841 1822.8959 1714.8629 100.0655 -212340.4449 18071.4675 0.0000 0.0000 34423.7082 -155626.8608 298.5402 -190050.5690 -155538.5172 299.0685 -198.6462 -166.4935 561297.9885 -6.2606 -6.3000 PRESSURE: 2899000 -156.232 -52.6792 164.015 -52.6796 -269.057 -3.16022 164.015 -3.15989 -100.603 GPRESSURE: 2899000 -136.196 -29.5711 149.258 -46.5919 -215.73 -4.53957 247.848 -22.7522 -67.8552 PRESSAVG: 2899000 -31.7428 6.84688 6.23704 6.84686 -6.52488 23.9647 6.23704 23.9646 37.6708 GPRESSAVG: 2899000 -31.6636 7.15335 6.8908 6.35098 -6.46423 24.3648 6.15275 24.2218 37.4977 TIMING: 2899000 CPU: 7579.56, 0.00256287/step Wall: 7579.56, 0.00256287/step, 5.05527 hours remaining, 207.871094 MB of memory in use. ENERGY: 2899000 588.6477 1784.0807 1707.3498 102.0976 -212075.1058 18048.1681 0.0000 0.0000 34477.3392 -155367.4226 299.0054 -189844.7619 -155271.6347 298.5998 -175.2975 -139.9272 562175.4188 -0.1990 -0.2101 PRESSURE: 2900000 105.189 -3.14755 -38.3564 -3.14826 235.333 -6.10409 -38.3551 -6.10483 125.111 GPRESSURE: 2900000 132.403 20.8457 -43.3838 -12.7133 245.553 58.679 15.5936 -22.7302 174.633 PRESSAVG: 2900000 -39.1869 23.1005 13.6635 23.1006 33.9301 9.47197 13.6635 9.47196 15.1967 GPRESSAVG: 2900000 -39.2198 23.5443 13.5485 23.1105 33.6065 9.26339 13.9198 8.98351 15.414 TIMING: 2900000 CPU: 7582.12, 0.00256662/step Wall: 7582.12, 0.00256662/step, 5.06194 hours remaining, 207.871094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2900000 614.0914 1799.8520 1706.6795 103.5632 -212766.8777 18545.0949 0.0000 0.0000 34566.6051 -155430.9916 299.7795 -189997.5966 -155334.2684 299.1121 155.2108 184.1963 560514.2464 3.3133 3.2669 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2900000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2900000 WRITING COORDINATES TO RESTART FILE AT STEP 2900000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2900000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 7586.06 LDB: ============== END OF LOAD BALANCING =============== 7586.07 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7586.07 LDB: ============= START OF LOAD BALANCING ============== 7586.32 LDB: Largest compute 5840 load 0.021930 is 18.3% of average load 0.119810 LDB: Average compute 0.001331 is 1.1% of average load 0.119810 LDB: TIME 7586.33 LOAD: AVG 0.11981 MAX 0.162433 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.656 MB LDB: TIME 7586.33 LOAD: AVG 0.11981 MAX 0.162433 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.859 MB LDB: TIME 7586.33 LOAD: AVG 0.11981 MAX 0.162433 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.859 MB LDB: ============== END OF LOAD BALANCING =============== 7586.33 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7586.33 PRESSURE: 2901000 -128.526 -5.19588 -70.6349 -5.19557 40.0705 65.8383 -70.6342 65.8383 223.911 GPRESSURE: 2901000 -81.7309 -20.1997 -97.426 82.3627 20.2038 76.8396 -118.629 27.1643 290.343 PRESSAVG: 2901000 -21.9188 10.4292 -1.8169 10.4292 -3.99685 -14.7706 -1.81688 -14.7706 26.6768 GPRESSAVG: 2901000 -22.0463 9.82979 -1.825 10.7685 -3.91094 -14.9245 -1.90748 -14.5851 26.604 TIMING: 2901000 CPU: 7584.72, 0.00259916/step Wall: 7584.72, 0.00259916/step, 5.1254 hours remaining, 207.105469 MB of memory in use. ENERGY: 2901000 616.4939 1802.9465 1713.5257 101.1891 -212687.7048 18381.3696 0.0000 0.0000 34652.7781 -155419.4020 300.5269 -190072.1800 -155327.4665 299.4120 45.1519 76.2720 559463.3975 0.2537 0.2156 PRESSURE: 2902000 -427.572 -148.655 68.2605 -148.656 -336.307 12.0092 68.2605 12.0086 -58.029 GPRESSURE: 2902000 -382.908 -167.342 108.672 -130.646 -289.998 -1.09583 43.5762 -1.47784 -41.9613 PRESSAVG: 2902000 -56.9317 -9.98939 -19.9835 -9.98945 -14.4858 14.4322 -19.9835 14.4322 83.1771 GPRESSAVG: 2902000 -56.829 -9.94372 -20.683 -10.055 -14.3873 14.9686 -19.8117 14.3024 82.914 TIMING: 2902000 CPU: 7587.28, 0.00256157/step Wall: 7587.28, 0.00256157/step, 5.05055 hours remaining, 207.347656 MB of memory in use. ENERGY: 2902000 610.5105 1772.1015 1722.9483 108.3690 -211899.0368 17882.2783 0.0000 0.0000 34322.2778 -155480.5515 297.6606 -189802.8292 -155389.9935 298.8545 -273.9694 -238.2890 560943.2396 3.9199 3.8992 PRESSURE: 2903000 -359.82 -115.461 4.30075 -115.462 -463.244 -33.993 4.30123 -33.9935 -335.932 GPRESSURE: 2903000 -318.395 -50.3304 -27.5291 -118.959 -446.554 -63.5185 49.5648 -6.88649 -275.096 PRESSAVG: 2903000 7.09425 -9.88647 13.3213 -9.88649 -32.6193 -0.751611 13.3213 -0.751641 34.7763 GPRESSAVG: 2903000 7.08387 -9.96448 13.4982 -9.92386 -32.6618 -0.909899 12.9611 -0.5651 34.8572 TIMING: 2903000 CPU: 7589.85, 0.00256395/step Wall: 7589.85, 0.00256395/step, 5.05453 hours remaining, 207.550781 MB of memory in use. ENERGY: 2903000 639.6474 1781.8331 1726.0205 90.5503 -211807.1789 17703.7607 0.0000 0.0000 34356.1094 -155509.2576 297.9540 -189865.3670 -155410.9205 298.9564 -386.3319 -346.6819 561945.5235 3.0837 3.0931 PRESSURE: 2904000 -3.59988 176.979 92.9745 176.979 -136.076 55.3428 92.9738 55.3416 -14.3365 GPRESSURE: 2904000 39.3614 131.679 123.131 200.321 -117 139.847 41.9897 -5.78307 25.3751 PRESSAVG: 2904000 19.4442 -23.278 -20.0262 -23.278 -7.98319 -27.0226 -20.0262 -27.0225 -15.1163 GPRESSAVG: 2904000 19.4894 -23.4052 -19.7861 -23.3588 -8.16238 -26.8932 -19.8182 -27.0266 -15.0048 TIMING: 2904000 CPU: 7592.41, 0.00256325/step Wall: 7592.41, 0.00256325/step, 5.05244 hours remaining, 207.550781 MB of memory in use. ENERGY: 2904000 628.2082 1772.6358 1737.5931 100.3987 -212413.2739 18209.5258 0.0000 0.0000 34374.5187 -155590.3935 298.1137 -189964.9122 -155492.2266 299.2369 -51.3376 -17.4212 560612.7452 -1.2184 -1.2259 LDB: ============= START OF LOAD BALANCING ============== 7596.33 LDB: ============== END OF LOAD BALANCING =============== 7596.33 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7596.34 LDB: ============= START OF LOAD BALANCING ============== 7596.59 LDB: Largest compute 5840 load 0.021082 is 17.6% of average load 0.119953 LDB: Average compute 0.001333 is 1.1% of average load 0.119953 LDB: TIME 7596.6 LOAD: AVG 0.119953 MAX 0.162078 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.75 MB LDB: TIME 7596.6 LOAD: AVG 0.119953 MAX 0.162078 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.957 MB LDB: TIME 7596.6 LOAD: AVG 0.119953 MAX 0.162078 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.957 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7596.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7596.6 PRESSURE: 2905000 -69.7384 6.8819 -6.50599 6.883 -67.1866 -38.6031 -6.50681 -38.6013 -129.003 GPRESSURE: 2905000 -54.9567 -29.4222 19.5666 -13.2508 -40.2373 -28.4854 -70.2534 51.2799 -83.5936 PRESSAVG: 2905000 20.7597 -19.4363 13.2484 -19.4363 -5.0133 -14.0878 13.2484 -14.0878 -19.2552 GPRESSAVG: 2905000 21.1448 -19.4955 12.941 -19.2089 -5.21463 -13.9205 13.2409 -14.3359 -19.3269 TIMING: 2905000 CPU: 7594.99, 0.00258094/step Wall: 7594.99, 0.00258094/step, 5.0866 hours remaining, 208.925781 MB of memory in use. ENERGY: 2905000 602.3712 1800.1125 1703.0936 103.4476 -212253.2471 18091.9195 0.0000 0.0000 34505.0200 -155447.2825 299.2454 -189952.3026 -155355.5419 299.1938 -88.6427 -59.5958 560906.4589 -1.1696 -1.1322 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2905000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2905000 WRITING COORDINATES TO RESTART FILE AT STEP 2905000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2905000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2906000 -307.156 2.65364 43.9006 2.65395 -81.7306 11.7856 43.9 11.7871 23.1795 GPRESSURE: 2906000 -230.398 28.4673 16.8816 -85.0288 -26.4647 -62.3986 14.0984 -3.69364 -12.8882 PRESSAVG: 2906000 25.7055 11.0565 9.28246 11.0565 6.31297 -8.43336 9.28246 -8.43336 -29.2157 GPRESSAVG: 2906000 25.3661 10.7455 9.34939 11.1015 6.60547 -8.99811 8.98407 -7.77758 -29.4956 TIMING: 2906000 CPU: 7597.81, 0.00281688/step Wall: 7597.81, 0.00281688/step, 5.55082 hours remaining, 209.253906 MB of memory in use. ENERGY: 2906000 608.5080 1761.5040 1711.8185 106.5893 -211976.8786 17882.2264 0.0000 0.0000 34636.6188 -155269.6135 300.3867 -189906.2324 -155176.7304 299.8826 -121.9025 -89.9168 561788.4837 0.9343 0.8253 PRESSURE: 2907000 130.533 -6.00054 1.90586 -6.00212 284.258 134.065 1.9054 134.063 -120.063 GPRESSURE: 2907000 192.961 -32.0662 -33.6546 -104.464 262.505 87.5002 35.5079 87.148 -58.8053 PRESSAVG: 2907000 0.977918 0.379042 13.3504 0.379002 34.0427 12.706 13.3504 12.706 -51.0026 GPRESSAVG: 2907000 1.04463 0.838109 13.5251 -0.314808 34.0195 12.8571 13.6755 12.6049 -50.7866 TIMING: 2907000 CPU: 7600.38, 0.00257035/step Wall: 7600.38, 0.00257035/step, 5.0643 hours remaining, 209.253906 MB of memory in use. ENERGY: 2907000 600.6055 1780.2084 1718.7540 107.8407 -212584.8531 18406.0435 0.0000 0.0000 34534.5920 -155436.8090 299.5019 -189971.4010 -155344.7543 299.4246 98.2426 132.2202 561325.6847 -5.3273 -5.2408 PRESSURE: 2908000 23.8656 -121.368 7.89888 -121.367 85.0481 -64.2585 7.89963 -64.2578 -165.988 GPRESSURE: 2908000 94.2346 -84.2078 5.45925 -140.645 97.9698 -64.3711 -90.3569 -98.0103 -145.333 PRESSAVG: 2908000 -19.2486 24.9944 -16.8079 24.9944 2.05835 19.8372 -16.8079 19.8372 6.16654 GPRESSAVG: 2908000 -19.0672 25.0659 -16.9622 25.2124 1.97388 20.3365 -16.7416 19.6268 6.0782 TIMING: 2908000 CPU: 7602.94, 0.00256487/step Wall: 7602.94, 0.00256487/step, 5.05279 hours remaining, 209.253906 MB of memory in use. ENERGY: 2908000 577.2339 1836.2290 1737.9868 107.3784 -212576.3960 18381.7216 0.0000 0.0000 34283.9982 -155651.8480 297.3286 -189935.8462 -155555.6414 298.9293 -19.0248 15.6239 562691.6157 -3.6746 -3.6717 LDB: ============= START OF LOAD BALANCING ============== 7606.87 LDB: ============== END OF LOAD BALANCING =============== 7606.87 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7606.87 LDB: ============= START OF LOAD BALANCING ============== 7607.13 LDB: Largest compute 5840 load 0.020772 is 17.3% of average load 0.119733 LDB: Average compute 0.001332 is 1.1% of average load 0.119733 LDB: TIME 7607.14 LOAD: AVG 0.119733 MAX 0.162531 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.496 MB LDB: TIME 7607.14 LOAD: AVG 0.119733 MAX 0.162531 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.637 MB LDB: TIME 7607.14 LOAD: AVG 0.119733 MAX 0.162531 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.637 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7607.14 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7607.14 PRESSURE: 2909000 -195.963 -26.6086 53.6604 -26.608 -92.9317 108.678 53.66 108.678 -2.83509 GPRESSURE: 2909000 -191.158 -4.07443 7.72889 -38.0135 -30.5708 61.0636 113.512 110.175 23.8795 PRESSAVG: 2909000 -3.5691 19.5985 27.3351 19.5985 9.73239 2.42394 27.3351 2.42392 -10.9438 GPRESSAVG: 2909000 -3.85689 19.6435 27.055 19.9421 9.77744 2.38745 27.0925 2.34095 -10.9227 TIMING: 2909000 CPU: 7605.53, 0.00258664/step Wall: 7605.53, 0.00258664/step, 5.09497 hours remaining, 206.125000 MB of memory in use. ENERGY: 2909000 615.5759 1836.7866 1716.8860 105.0708 -212296.6111 18105.5646 0.0000 0.0000 34424.5662 -155492.1610 298.5477 -189916.7272 -155402.0066 298.7648 -97.2434 -65.9497 561573.3726 -1.5935 -1.6674 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2910000 WRITING COORDINATES TO RESTART FILE AT STEP 2910000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2910000 94.5757 0.0579451 -162.275 0.0589644 71.4575 141.962 -162.276 141.962 33.949 GPRESSURE: 2910000 113.964 -80.0124 -113.346 17.2615 121.152 155.139 -172.06 37.4731 73.1961 PRESSAVG: 2910000 -21.5509 -2.36346 -9.64889 -2.36342 8.06445 -0.386749 -9.6489 -0.386785 11.8042 GPRESSAVG: 2910000 -21.565 -2.83795 -9.67421 -2.26387 8.35181 -0.444589 -9.3018 -0.00714306 11.5859 TIMING: 2910000 CPU: 7608.12, 0.00259367/step Wall: 7608.12, 0.00259367/step, 5.10809 hours remaining, 206.328125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2910000 621.9453 1794.3876 1758.6818 100.1619 -212321.3912 18419.6904 0.0000 0.0000 34380.4918 -155246.0324 298.1655 -189626.5242 -155151.8243 299.1116 66.6607 102.7705 562059.0858 -0.5608 -0.5424 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2910000 WRITING VELOCITIES TO RESTART FILE AT STEP 2910000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2911000 -135.444 -55.0288 166.249 -55.0297 106.39 -30.2998 166.248 -30.2995 158.152 GPRESSURE: 2911000 -109.164 22.0214 40.4513 -102.624 175.337 -24.0268 202.022 -6.99316 148.357 PRESSAVG: 2911000 -16.6063 -5.80208 -10.8397 -5.80207 11.2164 1.32493 -10.8397 1.3249 29.4386 GPRESSAVG: 2911000 -16.4702 -5.20073 -10.7254 -6.37467 10.9972 1.59417 -10.8244 1.41723 29.6221 TIMING: 2911000 CPU: 7610.7, 0.00258002/step Wall: 7610.7, 0.00258002/step, 5.08049 hours remaining, 206.328125 MB of memory in use. ENERGY: 2911000 565.6413 1824.6741 1719.9213 97.5287 -212370.6276 18263.3512 0.0000 0.0000 34559.5621 -155339.9489 299.7184 -189899.5110 -155242.7104 299.5420 43.0328 71.5101 561997.5248 8.0162 8.0497 PRESSURE: 2912000 17.3499 -26.383 111.808 -26.3832 182.161 -49.1067 111.807 -49.108 -32.8446 GPRESSURE: 2912000 -7.80962 -45.7234 35.793 91.4372 222.44 14.4521 134.074 -26.0013 45.3595 PRESSAVG: 2912000 -50.6622 2.14797 9.0635 2.14798 30.0425 7.87788 9.06346 7.87787 18.3379 GPRESSAVG: 2912000 -50.5568 1.84975 9.29692 3.04576 29.975 7.4497 8.91443 8.04638 18.3399 TIMING: 2912000 CPU: 7613.27, 0.0025685/step Wall: 7613.27, 0.0025685/step, 5.0571 hours remaining, 206.328125 MB of memory in use. ENERGY: 2912000 611.7070 1694.1941 1710.9943 93.4414 -212228.5397 18277.4049 0.0000 0.0000 34410.3141 -155430.4839 298.4241 -189840.7980 -155334.3788 299.6787 55.5553 86.6634 560605.6324 -0.7606 -0.7473 LDB: ============= START OF LOAD BALANCING ============== 7617.19 LDB: ============== END OF LOAD BALANCING =============== 7617.19 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7617.2 LDB: ============= START OF LOAD BALANCING ============== 7617.45 LDB: Largest compute 5840 load 0.020506 is 17.1% of average load 0.119796 LDB: Average compute 0.001330 is 1.1% of average load 0.119796 LDB: TIME 7617.46 LOAD: AVG 0.119796 MAX 0.160928 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.816 MB LDB: TIME 7617.46 LOAD: AVG 0.119796 MAX 0.160928 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.059 MB LDB: TIME 7617.46 LOAD: AVG 0.119796 MAX 0.160928 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.059 MB LDB: ============== END OF LOAD BALANCING =============== 7617.46 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7617.46 PRESSURE: 2913000 -162.727 4.47568 -29.566 4.47553 211.468 72.9645 -29.5659 72.9635 37.8444 GPRESSURE: 2913000 -137.245 19.1092 -39.3098 76.4086 237.257 50.1362 -14.6755 47.2725 77.2532 PRESSAVG: 2913000 -17.3623 -13.0688 35.9157 -13.0688 5.84303 6.06011 35.9158 6.06011 8.67814 GPRESSAVG: 2913000 -17.2396 -12.6666 35.9638 -13.9184 5.67775 6.17017 35.9043 5.62755 8.97353 TIMING: 2913000 CPU: 7615.85, 0.00257595/step Wall: 7615.85, 0.00257595/step, 5.07105 hours remaining, 207.265625 MB of memory in use. ENERGY: 2913000 598.9314 1754.7995 1694.9301 92.7196 -212621.6691 18217.2600 0.0000 0.0000 34689.3444 -155573.6841 300.8440 -190263.0285 -155480.7958 298.8109 28.8618 59.0884 560740.5522 -0.9470 -0.8628 PRESSURE: 2914000 -326.19 96.7546 -0.363627 96.7553 -113.522 -40.0945 -0.363175 -40.0941 -210.984 GPRESSURE: 2914000 -234.224 53.2009 29.6886 13.6585 -103.227 9.88123 -36.2569 -30.2448 -218.404 PRESSAVG: 2914000 -7.31374 13.8089 -9.3126 13.8089 -5.7773 -3.86499 -9.31255 -3.86502 24.4421 GPRESSAVG: 2914000 -7.47385 13.3652 -9.12981 14.3085 -5.66896 -4.42911 -9.25847 -3.37066 24.3841 TIMING: 2914000 CPU: 7618.42, 0.00257196/step Wall: 7618.42, 0.00257196/step, 5.06248 hours remaining, 207.468750 MB of memory in use. ENERGY: 2914000 585.2253 1825.0885 1707.9011 102.1157 -212322.8658 18035.5894 0.0000 0.0000 34426.2650 -155640.6808 298.5624 -190066.9458 -155552.5564 298.6683 -216.8988 -185.2851 562245.2116 3.7837 3.7471 PRESSURE: 2915000 -144.85 60.2836 35.0229 60.2849 78.8847 10.9461 35.0236 10.9473 102.776 GPRESSURE: 2915000 -101.697 67.5784 49.8595 65.3421 95.0844 44.6134 -8.72154 22.3151 131.75 PRESSAVG: 2915000 -10.0793 4.7097 -1.27203 4.70969 1.20939 8.60218 -1.27202 8.60218 3.67271 GPRESSAVG: 2915000 -9.88184 4.56366 -1.38333 4.80769 1.07631 8.76412 -1.06709 8.23406 3.59469 TIMING: 2915000 CPU: 7620.99, 0.00256893/step Wall: 7620.99, 0.00256893/step, 5.0558 hours remaining, 207.710938 MB of memory in use. ENERGY: 2915000 643.1708 1803.7535 1731.4211 105.2586 -212762.9966 18376.9626 0.0000 0.0000 34402.4620 -155699.9682 298.3560 -190102.4301 -155614.3125 298.4992 12.2700 41.7127 561362.6564 -1.7324 -1.7369 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2915000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2915000 WRITING COORDINATES TO RESTART FILE AT STEP 2915000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2915000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2916000 -199.573 100.98 -83.3079 100.979 -14.8413 -6.20554 -83.3066 -6.20545 74.7285 GPRESSURE: 2916000 -158.925 133.796 -21.3224 131.087 26.5082 -55.6046 -156.445 -48.8525 95.4491 PRESSAVG: 2916000 12.1165 27.7323 4.32321 27.7323 -23.8076 -17.8348 4.32321 -17.8347 22.2392 GPRESSAVG: 2916000 12.0853 27.5609 4.09689 27.565 -23.7949 -18.1682 4.63842 -17.741 22.1159 TIMING: 2916000 CPU: 7623.58, 0.0025943/step Wall: 7623.58, 0.0025943/step, 5.10501 hours remaining, 207.835938 MB of memory in use. ENERGY: 2916000 590.9595 1768.3977 1739.9197 106.3513 -212410.6024 18081.7043 0.0000 0.0000 34542.8553 -155580.4148 299.5736 -190123.2701 -155487.7640 298.5795 -46.5619 -12.3225 560872.2504 3.5160 3.4687 LDB: ============= START OF LOAD BALANCING ============== 7627.51 LDB: ============== END OF LOAD BALANCING =============== 7627.51 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7627.51 LDB: ============= START OF LOAD BALANCING ============== 7627.77 LDB: Largest compute 5840 load 0.022561 is 18.8% of average load 0.119813 LDB: Average compute 0.001334 is 1.1% of average load 0.119813 LDB: TIME 7627.77 LOAD: AVG 0.119813 MAX 0.162825 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.125 MB LDB: TIME 7627.78 LOAD: AVG 0.119813 MAX 0.162825 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.328 MB LDB: TIME 7627.78 LOAD: AVG 0.119813 MAX 0.162825 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.328 MB LDB: ============== END OF LOAD BALANCING =============== 7627.78 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7627.78 PRESSURE: 2917000 8.13664 24.7072 -41.4295 24.7069 -71.6166 -82.9111 -41.4292 -82.9112 92.3014 GPRESSURE: 2917000 33.8146 93.5488 -68.697 -9.60622 -51.3326 24.9095 27.2889 -104.186 149.523 PRESSAVG: 2917000 -8.77776 12.878 14.98 12.878 8.65589 20.0165 14.98 20.0165 3.61949 GPRESSAVG: 2917000 -8.93243 13.2442 14.9605 12.6904 8.63974 20.3375 14.6946 19.6322 3.62828 TIMING: 2917000 CPU: 7626.17, 0.00258502/step Wall: 7626.17, 0.00258502/step, 5.08602 hours remaining, 208.402344 MB of memory in use. ENERGY: 2917000 602.2295 1790.5138 1700.7627 95.0009 -212046.2786 18033.8361 0.0000 0.0000 34365.8969 -155458.0387 298.0389 -189823.9356 -155374.4320 298.7736 9.6072 44.0015 561388.2259 1.1659 1.1119 PRESSURE: 2918000 249.621 -53.7377 -106.186 -53.7373 233.241 107.485 -106.187 107.485 31.5963 GPRESSURE: 2918000 312.446 -57.3261 -91.0703 -66.0096 279.411 -2.29011 -105.323 124.406 22.7179 PRESSAVG: 2918000 -4.91067 -18.1985 -33.0775 -18.1985 17.5743 -16.644 -33.0775 -16.644 -6.41194 GPRESSAVG: 2918000 -4.89685 -18.3514 -33.4305 -18.0313 17.3609 -16.4298 -32.7032 -16.7232 -6.56417 TIMING: 2918000 CPU: 7628.74, 0.00256618/step Wall: 7628.74, 0.00256618/step, 5.04825 hours remaining, 208.449219 MB of memory in use. ENERGY: 2918000 604.0622 1816.2703 1727.7635 101.0094 -212802.8438 18758.9722 0.0000 0.0000 34596.6683 -155198.0979 300.0402 -189794.7662 -155107.1638 299.3874 171.4862 204.8585 562923.6269 2.0839 1.9666 PRESSURE: 2919000 99.4791 137.325 107.645 137.324 120.481 61.3398 107.644 61.3388 -8.30167 GPRESSURE: 2919000 159.703 95.8049 47.8527 64.9745 145.719 55.4268 45.1235 43.125 5.88322 PRESSAVG: 2919000 22.6921 -6.78951 -18.8375 -6.7895 -9.51628 -13.1464 -18.8375 -13.1465 -19.792 GPRESSAVG: 2919000 22.6694 -6.65781 -18.5279 -6.85167 -9.69208 -13.3514 -19.5337 -13.0883 -19.5106 TIMING: 2919000 CPU: 7631.3, 0.0025653/step Wall: 7631.3, 0.0025653/step, 5.04581 hours remaining, 208.449219 MB of memory in use. ENERGY: 2919000 597.2365 1814.0970 1711.9913 104.3518 -212744.3392 18440.1748 0.0000 0.0000 34463.2322 -155613.2556 298.8830 -190076.4878 -155515.4337 299.4194 70.5529 103.7683 561783.9881 -2.2054 -2.1777 PRESSURE: 2920000 31.0325 -146.867 19.0771 -146.867 121.568 1.50549 19.077 1.50561 456.67 GPRESSURE: 2920000 77.311 -128.682 -7.18304 -112.798 146.324 67.6052 85.3506 28.3791 477.328 PRESSAVG: 2920000 15.0368 -28.8822 19.9072 -28.8822 -2.073 8.00096 19.9072 8.00096 0.689811 GPRESSAVG: 2920000 15.1514 -28.9035 19.93 -28.9818 -1.81982 7.92704 20.1012 7.76308 0.508734 TIMING: 2920000 CPU: 7633.87, 0.00256693/step Wall: 7633.87, 0.00256693/step, 5.0483 hours remaining, 208.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2920000 613.4147 1812.7797 1708.3649 111.5091 -212838.9036 18638.7356 0.0000 0.0000 34368.0653 -155586.0344 298.0577 -189954.0997 -155491.3790 298.6283 203.0899 233.6545 560562.1555 4.5512 4.6134 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2920000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2920000 WRITING COORDINATES TO RESTART FILE AT STEP 2920000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2920000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 7637.86 LDB: ============== END OF LOAD BALANCING =============== 7637.86 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7637.86 LDB: ============= START OF LOAD BALANCING ============== 7638.12 LDB: Largest compute 5840 load 0.021790 is 18.2% of average load 0.119797 LDB: Average compute 0.001332 is 1.1% of average load 0.119797 LDB: TIME 7638.12 LOAD: AVG 0.119797 MAX 0.162948 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.203 MB LDB: TIME 7638.12 LOAD: AVG 0.119797 MAX 0.162948 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.445 MB LDB: TIME 7638.12 LOAD: AVG 0.119797 MAX 0.162948 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.445 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7638.12 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7638.13 PRESSURE: 2921000 112.237 63.2681 75.1687 63.2684 253.183 -8.17971 75.169 -8.17866 -172.2 GPRESSURE: 2921000 143.814 78.1918 22.9361 -51.7891 308.726 98.2418 27.6279 -46.3565 -163.399 PRESSAVG: 2921000 -25.9715 -13.8013 -3.5705 -13.8013 8.62339 -14.862 -3.57054 -14.862 6.5065 GPRESSAVG: 2921000 -25.9244 -13.8506 -3.52025 -13.5617 8.47887 -15.0201 -2.89692 -14.9666 6.57068 TIMING: 2921000 CPU: 7636.51, 0.00264752/step Wall: 7636.51, 0.00264752/step, 5.20606 hours remaining, 207.464844 MB of memory in use. ENERGY: 2921000 611.8386 1795.3856 1692.0721 100.5170 -212631.2161 18516.1430 0.0000 0.0000 34515.0107 -155400.2490 299.3321 -189915.2597 -155311.8800 298.9316 64.4066 96.3807 562381.1425 -3.6139 -3.6250 PRESSURE: 2922000 -6.39844 61.7868 8.44268 61.7885 206.599 134.704 8.44283 134.703 122.886 GPRESSURE: 2922000 24.268 51.7052 0.918382 102.191 254.331 175.357 78.1495 160.48 146.55 PRESSAVG: 2922000 -57.9643 -22.9935 9.40247 -22.9935 18.3304 4.41614 9.40244 4.41612 30.9882 GPRESSAVG: 2922000 -58.1028 -22.6018 9.32134 -23.2806 18.3019 4.6591 8.52688 4.52013 31.1203 TIMING: 2922000 CPU: 7639.09, 0.00257322/step Wall: 7639.09, 0.00257322/step, 5.05924 hours remaining, 207.812500 MB of memory in use. ENERGY: 2922000 595.5450 1759.4498 1718.1454 95.6450 -212800.0774 18402.7519 0.0000 0.0000 34698.2111 -155530.3292 300.9209 -190228.5403 -155433.8688 298.9864 107.6954 141.7165 560928.2526 -2.8819 -2.8935 PRESSURE: 2923000 -48.8369 71.3476 89.0345 71.3475 135.475 54.4369 89.0342 54.4367 256.724 GPRESSURE: 2923000 -31.263 43.0739 -11.0122 73.5255 140.449 28.2699 89.4123 100.476 333.688 PRESSAVG: 2923000 -1.51446 26.1824 8.23471 26.1825 -25.5566 1.2447 8.23471 1.24465 25.229 GPRESSAVG: 2923000 -1.93586 25.7148 8.77233 26.0524 -25.6414 1.27035 8.1335 1.6585 25.6689 TIMING: 2923000 CPU: 7641.65, 0.00256496/step Wall: 7641.65, 0.00256496/step, 5.04228 hours remaining, 207.812500 MB of memory in use. ENERGY: 2923000 594.1950 1797.4924 1707.9455 104.5186 -212473.6039 18286.9198 0.0000 0.0000 34611.1681 -155371.3645 300.1660 -189982.5326 -155282.4494 299.3626 114.4540 147.6248 560661.6841 -0.6140 -0.6361 PRESSURE: 2924000 -186.858 -41.8923 85.6194 -41.8932 182.351 140.184 85.6189 140.183 52.5305 GPRESSURE: 2924000 -155.104 -49.893 86.7217 -24.3465 221.851 105.308 68.7726 134.692 79.1281 PRESSAVG: 2924000 -64.8245 17.9336 2.51149 17.9336 53.3356 3.59923 2.51149 3.59923 11.0217 GPRESSAVG: 2924000 -64.3219 17.9967 2.22107 18.2793 53.414 3.38733 2.64688 3.38386 10.7059 TIMING: 2924000 CPU: 7644.22, 0.00257069/step Wall: 7644.22, 0.00257069/step, 5.05283 hours remaining, 207.812500 MB of memory in use. ENERGY: 2924000 591.2123 1837.9392 1698.7960 92.1342 -212418.0608 18442.5195 0.0000 0.0000 34343.3756 -155412.0840 297.8436 -189755.4595 -155319.3682 299.4382 16.0078 48.6250 563913.3713 -0.1557 -0.0673 LDB: ============= START OF LOAD BALANCING ============== 7648.15 LDB: ============== END OF LOAD BALANCING =============== 7648.15 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7648.15 LDB: ============= START OF LOAD BALANCING ============== 7648.41 LDB: Largest compute 5840 load 0.022629 is 18.9% of average load 0.119725 LDB: Average compute 0.001334 is 1.1% of average load 0.119725 LDB: TIME 7648.41 LOAD: AVG 0.119725 MAX 0.162209 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.703 MB LDB: TIME 7648.41 LOAD: AVG 0.119725 MAX 0.162209 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.723 MB LDB: TIME 7648.41 LOAD: AVG 0.119725 MAX 0.162209 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.723 MB LDB: ============== END OF LOAD BALANCING =============== 7648.42 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7648.42 PRESSURE: 2925000 32.7155 -48.4275 -91.8669 -48.4267 -114.564 -22.599 -91.8678 -22.5975 -76.8398 GPRESSURE: 2925000 82.3543 -66.5156 -112.412 -71.8896 -122.842 -30.6575 -62.3011 0.588588 -19.5459 PRESSAVG: 2925000 26.1039 37.062 1.10833 37.0619 -37.6631 -2.35999 1.10832 -2.35994 0.129983 GPRESSAVG: 2925000 26.3798 37.0856 0.922405 36.9604 -38.0289 -2.31816 1.23584 -2.53277 0.338359 TIMING: 2925000 CPU: 7646.82, 0.00259255/step Wall: 7646.82, 0.00259255/step, 5.09509 hours remaining, 209.765625 MB of memory in use. ENERGY: 2925000 624.4207 1789.9657 1707.3577 99.4221 -212269.1344 18280.2914 0.0000 0.0000 34487.7964 -155279.8805 299.0961 -189767.6769 -155190.4074 298.9884 -52.8961 -20.0112 561793.4377 -3.8097 -3.7702 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2925000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2925000 WRITING COORDINATES TO RESTART FILE AT STEP 2925000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2925000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2926000 -30.0989 43.5822 -8.36386 43.5817 -223.959 60.2976 -8.36413 60.2969 164.463 GPRESSURE: 2926000 -7.32051 92.3856 -32.2947 5.14556 -165.999 43.3717 46.668 104.49 178.278 PRESSAVG: 2926000 -12.3094 1.51666 -8.91775 1.51669 -17.9691 1.1373 -8.91775 1.13729 11.9917 GPRESSAVG: 2926000 -12.49 1.77653 -8.41698 1.65067 -17.7169 0.731564 -8.99966 1.66561 11.6322 TIMING: 2926000 CPU: 7649.44, 0.00262304/step Wall: 7649.44, 0.00262304/step, 5.15428 hours remaining, 210.093750 MB of memory in use. ENERGY: 2926000 606.8738 1791.9677 1700.5708 94.2921 -212238.9984 18168.2168 0.0000 0.0000 34450.6720 -155426.4052 298.7741 -189877.0772 -155336.2231 299.4467 -29.8650 1.6527 561233.5446 -6.0956 -6.1916 PRESSURE: 2927000 -196.258 -188.514 -55.0448 -188.514 -20.6432 -28.9315 -55.0437 -28.9324 -224.725 GPRESSURE: 2927000 -171.319 -96.5304 -86.2763 -145.849 1.03547 3.4237 -10.374 -29.1196 -172.842 PRESSAVG: 2927000 31.1063 -21.1517 -8.9846 -21.1517 10.0416 25.6446 -8.98462 25.6446 -19.7904 GPRESSAVG: 2927000 31.3285 -21.2562 -9.41045 -20.7216 9.92456 25.6873 -9.04424 25.7807 -19.8799 TIMING: 2927000 CPU: 7652.01, 0.00256747/step Wall: 7652.01, 0.00256747/step, 5.04436 hours remaining, 210.093750 MB of memory in use. ENERGY: 2927000 588.0902 1757.2621 1718.0790 98.9707 -212442.0543 18064.4379 0.0000 0.0000 34569.1141 -155646.1003 299.8013 -190215.2144 -155558.0476 298.9818 -147.2087 -114.3753 559237.2193 7.1192 7.1244 PRESSURE: 2928000 -194.622 252.864 35.0141 252.865 -151.028 64.0094 35.015 64.0092 15.1741 GPRESSURE: 2928000 -225.521 270.561 50.1304 210.823 -99.1916 29.5917 -2.46717 -31.5686 80.598 PRESSAVG: 2928000 0.748526 9.72518 15.6823 9.7252 13.1716 18.1273 15.6822 18.1273 -16.1486 GPRESSAVG: 2928000 0.577233 10.0928 15.8534 9.26397 13.3259 18.393 16.0423 17.8865 -16.0338 TIMING: 2928000 CPU: 7654.57, 0.00255921/step Wall: 7654.57, 0.00255921/step, 5.02743 hours remaining, 210.093750 MB of memory in use. ENERGY: 2928000 586.6491 1846.6531 1717.9636 106.2124 -211943.8152 18074.5927 0.0000 0.0000 34318.8252 -155292.9192 297.6306 -189611.7444 -155202.4926 298.9238 -110.1587 -81.3716 563251.4613 -0.7428 -0.7102 LDB: ============= START OF LOAD BALANCING ============== 7658.49 LDB: ============== END OF LOAD BALANCING =============== 7658.49 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7658.49 LDB: ============= START OF LOAD BALANCING ============== 7658.75 LDB: Largest compute 5840 load 0.022018 is 18.4% of average load 0.119790 LDB: Average compute 0.001332 is 1.1% of average load 0.119790 LDB: TIME 7658.76 LOAD: AVG 0.11979 MAX 0.162078 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.613 MB LDB: TIME 7658.76 LOAD: AVG 0.11979 MAX 0.162078 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.816 MB LDB: TIME 7658.76 LOAD: AVG 0.11979 MAX 0.162078 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.816 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7658.76 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7658.76 PRESSURE: 2929000 40.3744 -124.487 -78.6567 -124.487 -281.45 159.749 -78.6573 159.749 105.116 GPRESSURE: 2929000 53.8794 -142.592 -121.573 -158.755 -223.889 205.392 -54.7489 88.7334 116.983 PRESSAVG: 2929000 -18.9663 11.6858 24.117 11.6858 -0.36061 25.2841 24.117 25.2841 25.3347 GPRESSAVG: 2929000 -18.9433 11.6116 23.9815 11.742 -0.431506 25.4545 23.907 24.875 25.2037 TIMING: 2929000 CPU: 7657.15, 0.00258184/step Wall: 7657.15, 0.00258184/step, 5.07116 hours remaining, 208.210938 MB of memory in use. ENERGY: 2929000 574.8555 1835.8122 1735.6034 101.3030 -211983.3486 18046.4191 0.0000 0.0000 34366.0395 -155323.3160 298.0401 -189689.3555 -155229.8646 299.1831 -45.3199 -17.6756 560851.7258 2.0026 1.9430 PRESSURE: 2930000 -38.6093 70.5914 45.5054 70.591 -88.8659 203.999 45.5052 203.999 -441.359 GPRESSURE: 2930000 -19.5559 96.0346 27.579 -24.375 -69.7292 218.593 38.6364 181.198 -376.979 PRESSAVG: 2930000 -0.253291 21.736 26.7435 21.736 -4.64016 25.9294 26.7435 25.9294 4.60328 GPRESSAVG: 2930000 -0.0342345 21.763 26.8407 21.7279 -4.75714 25.2889 27.1186 26.4799 4.61038 TIMING: 2930000 CPU: 7659.72, 0.00257139/step Wall: 7659.72, 0.00257139/step, 5.04992 hours remaining, 208.414062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2930000 598.2764 1817.8152 1721.9699 108.0583 -212044.0871 17869.4178 0.0000 0.0000 34428.0239 -155500.5256 298.5777 -189928.5495 -155403.7311 299.5011 -189.6115 -155.4212 560751.0299 -0.0967 -0.0603 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2930000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2930000 WRITING COORDINATES TO RESTART FILE AT STEP 2930000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2930000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2931000 76.5782 66.5511 86.9761 66.5512 60.03 55.1995 86.977 55.1991 -125.651 GPRESSURE: 2931000 107.78 28.6366 93.5516 104.794 69.1947 108.945 64.3169 -8.03192 -77.858 PRESSAVG: 2931000 -16.6391 13.7195 11.0536 13.7195 25.8692 31.7541 11.0537 31.7541 -4.76346 GPRESSAVG: 2931000 -16.7686 13.5342 11.5508 13.8499 25.8063 32.1336 10.8997 31.7684 -4.74981 TIMING: 2931000 CPU: 7662.33, 0.00261147/step Wall: 7662.33, 0.00261147/step, 5.12791 hours remaining, 208.414062 MB of memory in use. ENERGY: 2931000 625.2508 1824.2372 1694.4822 102.0089 -212536.5796 18353.1080 0.0000 0.0000 34537.4753 -155400.0172 299.5269 -189937.4925 -155302.1909 299.2124 3.6523 33.0391 561079.4014 1.4889 1.4293 PRESSURE: 2932000 -9.96548 -228.346 79.2336 -228.346 -22.1489 13.6765 79.2323 13.6762 143.235 GPRESSURE: 2932000 33.0292 -253.945 69.4928 -201.978 15.5472 -14.6541 89.4886 25.2026 158.015 PRESSAVG: 2932000 6.87052 -17.8488 11.5939 -17.8488 26.6647 -17.0637 11.594 -17.0637 -38.0236 GPRESSAVG: 2932000 6.81815 -17.5786 11.5121 -17.9077 26.8287 -17.2034 11.7901 -16.7099 -38.2605 TIMING: 2932000 CPU: 7664.91, 0.00257752/step Wall: 7664.91, 0.00257752/step, 5.06052 hours remaining, 208.414062 MB of memory in use. ENERGY: 2932000 579.3556 1784.7364 1724.6422 106.8540 -212878.9602 18397.4712 0.0000 0.0000 34489.3705 -155796.5304 299.1097 -190285.9008 -155705.3626 298.5920 37.0402 68.8637 560812.3363 -1.4962 -1.5379 LDB: ============= START OF LOAD BALANCING ============== 7668.83 LDB: ============== END OF LOAD BALANCING =============== 7668.83 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7668.83 LDB: ============= START OF LOAD BALANCING ============== 7669.09 LDB: Largest compute 5840 load 0.022143 is 18.5% of average load 0.119891 LDB: Average compute 0.001331 is 1.1% of average load 0.119891 LDB: TIME 7669.09 LOAD: AVG 0.119891 MAX 0.159315 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.93 MB LDB: TIME 7669.1 LOAD: AVG 0.119891 MAX 0.159315 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.93 MB LDB: TIME 7669.1 LOAD: AVG 0.119891 MAX 0.159315 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.93 MB LDB: ============== END OF LOAD BALANCING =============== 7669.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7669.1 PRESSURE: 2933000 58.9493 67.6384 63.3886 67.6389 -327.279 -35.3196 63.3887 -35.3194 6.74339 GPRESSURE: 2933000 65.2567 157.536 138.584 127.255 -239.661 -88.4297 -4.56678 12.3777 14.869 PRESSAVG: 2933000 11.5946 0.749837 -18.2358 0.749814 -4.75359 3.80417 -18.2358 3.80419 9.77583 GPRESSAVG: 2933000 11.2854 1.06389 -17.9626 0.252568 -4.93992 3.79528 -18.1064 3.61407 9.93658 TIMING: 2933000 CPU: 7667.49, 0.00258649/step Wall: 7667.49, 0.00258649/step, 5.07743 hours remaining, 208.687500 MB of memory in use. ENERGY: 2933000 628.6847 1827.9008 1687.1977 97.1002 -212797.0474 18408.5628 0.0000 0.0000 34422.1588 -155725.4423 298.5268 -190147.6011 -155633.6111 298.2527 -87.1954 -53.1786 561787.5941 5.5389 5.4273 PRESSURE: 2934000 130.424 -122.995 119.244 -122.995 40.0029 105.194 119.244 105.195 -96.6851 GPRESSURE: 2934000 160.118 -120.16 118.472 -134.69 56.592 39.4764 106.694 99.6844 -54.3442 PRESSAVG: 2934000 1.68985 -11.6861 -12.1704 -11.686 -10.0958 -9.51104 -12.1704 -9.51103 20.7795 GPRESSAVG: 2934000 1.69553 -12.169 -12.2748 -11.0109 -10.0536 -9.23863 -12.2287 -10.0264 20.9749 TIMING: 2934000 CPU: 7670.08, 0.0025821/step Wall: 7670.08, 0.0025821/step, 5.06809 hours remaining, 208.757812 MB of memory in use. ENERGY: 2934000 567.5557 1825.3722 1720.9489 105.1823 -213025.0027 18487.3917 0.0000 0.0000 34275.3318 -156043.2202 297.2535 -190318.5519 -155948.3630 297.9667 24.5806 54.1220 560444.3305 4.1245 4.2056 PRESSURE: 2935000 33.6036 49.3699 -75.3967 49.3694 -133.336 -28.7526 -75.3951 -28.7525 -345.138 GPRESSURE: 2935000 85.5206 48.001 -60.21 56.9074 -132.483 -87.4532 -138.095 111.244 -307.352 PRESSAVG: 2935000 33.6839 -26.143 -11.1433 -26.1429 -28.9545 -4.87518 -11.1433 -4.8752 8.38887 GPRESSAVG: 2935000 33.784 -25.6845 -11.0336 -26.1433 -29.1645 -4.69385 -10.9258 -4.57764 8.44925 TIMING: 2935000 CPU: 7672.64, 0.00256776/step Wall: 7672.64, 0.00256776/step, 5.03922 hours remaining, 208.757812 MB of memory in use. ENERGY: 2935000 608.3519 1766.6277 1698.5907 98.3995 -212355.1150 18127.6384 0.0000 0.0000 34102.4279 -155953.0788 295.7539 -190055.5068 -155855.1362 297.6953 -148.2902 -118.1050 562698.4050 4.3727 4.3563 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2935000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2935000 WRITING COORDINATES TO RESTART FILE AT STEP 2935000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2935000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2936000 -119.637 -73.7415 -143.52 -73.7431 -92.5326 -61.7012 -143.52 -61.7024 4.59117 GPRESSURE: 2936000 -60.7797 -52.4599 -141.943 -84.7018 -62.8468 4.3407 -160.911 -132.103 21.7274 PRESSAVG: 2936000 -38.2464 12.4376 0.784831 12.4376 20.7251 16.5914 0.784848 16.5914 14.8041 GPRESSAVG: 2936000 -38.2188 12.5315 0.489675 12.2925 20.7124 16.5402 0.405252 16.1758 14.8552 TIMING: 2936000 CPU: 7675.28, 0.00263556/step Wall: 7675.28, 0.00263556/step, 5.17155 hours remaining, 208.882812 MB of memory in use. ENERGY: 2936000 594.6419 1794.0192 1723.8485 94.4331 -212300.1923 18178.6234 0.0000 0.0000 34583.3216 -155331.3045 299.9245 -189914.6261 -155238.2118 299.1449 -69.1927 -33.9664 562647.6077 -0.9057 -0.8838 LDB: ============= START OF LOAD BALANCING ============== 7679.2 LDB: ============== END OF LOAD BALANCING =============== 7679.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7679.2 LDB: ============= START OF LOAD BALANCING ============== 7679.46 LDB: Largest compute 5840 load 0.021467 is 17.9% of average load 0.119758 LDB: Average compute 0.001336 is 1.1% of average load 0.119758 LDB: TIME 7679.47 LOAD: AVG 0.119758 MAX 0.164825 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.562 MB LDB: TIME 7679.47 LOAD: AVG 0.119758 MAX 0.164825 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.766 MB LDB: TIME 7679.47 LOAD: AVG 0.119758 MAX 0.164825 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.766 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7679.47 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7679.47 PRESSURE: 2937000 -206.99 44.507 22.6247 44.5057 -23.1338 -62.1299 22.6241 -62.1284 190.968 GPRESSURE: 2937000 -118.507 -17.3087 38.9106 78.75 11.4115 -65.7785 -24.2751 -65.4578 175.272 PRESSAVG: 2937000 1.91118 23.4141 -7.55996 23.4141 12.6246 18.2643 -7.55998 18.2642 -12.3839 GPRESSAVG: 2937000 2.04849 23.0903 -7.60569 23.2508 12.5534 17.7169 -7.44528 18.959 -12.3064 TIMING: 2937000 CPU: 7677.86, 0.00258078/step Wall: 7677.86, 0.00258078/step, 5.06334 hours remaining, 208.542969 MB of memory in use. ENERGY: 2937000 602.4209 1737.3534 1725.8801 112.0408 -212344.7046 18252.5314 0.0000 0.0000 34513.4418 -155401.0363 299.3185 -189914.4781 -155314.0985 298.9490 -13.0521 22.7255 561769.0379 0.7173 0.7652 PRESSURE: 2938000 47.447 75.4521 -3.14992 75.4514 -0.5164 -32.8834 -3.15062 -32.8837 -302.102 GPRESSURE: 2938000 62.6065 80.17 8.08632 112.756 28.3136 -73.0981 -21.7261 31.9905 -247.013 PRESSAVG: 2938000 9.46916 9.44951 2.93736 9.44951 -6.76175 -31.3576 2.93737 -31.3576 4.43763 GPRESSAVG: 2938000 9.00209 9.56609 3.41205 9.6258 -6.51678 -31.1074 3.313 -31.6686 4.48151 TIMING: 2938000 CPU: 7680.43, 0.00256904/step Wall: 7680.43, 0.00256904/step, 5.03961 hours remaining, 208.882812 MB of memory in use. ENERGY: 2938000 614.4070 1812.3824 1730.1167 104.0517 -212001.0559 18146.9949 0.0000 0.0000 34496.5008 -155096.6024 299.1715 -189593.1032 -155003.4702 299.6138 -85.0572 -52.0308 560227.0268 2.3817 2.3223 PRESSURE: 2939000 62.6023 -234.133 -11.5913 -234.135 60.5784 71.2546 -11.5918 71.2551 33.9481 GPRESSURE: 2939000 84.1153 -255.657 5.43345 -150.22 88.911 88.9493 -24.3105 72.133 73.7621 PRESSAVG: 2939000 -6.1048 16.2238 28.3697 16.2238 4.59384 7.81263 28.3697 7.81265 14.1436 GPRESSAVG: 2939000 -6.11923 15.7173 28.1928 16.766 4.41336 7.66573 28.2023 7.78259 14.2094 TIMING: 2939000 CPU: 7683, 0.0025718/step Wall: 7683, 0.0025718/step, 5.0443 hours remaining, 208.882812 MB of memory in use. ENERGY: 2939000 577.4338 1788.1974 1718.7144 105.8934 -212497.3938 18286.4419 0.0000 0.0000 34464.7805 -155555.9324 298.8964 -190020.7128 -155466.9210 299.1508 52.3763 82.2628 561814.6459 4.2109 4.1679 PRESSURE: 2940000 -84.9739 139.666 -190.815 139.667 46.0004 168.026 -190.814 168.026 -161.35 GPRESSURE: 2940000 -69.813 133.477 -194.545 96.9375 96.8046 98.8053 -178.815 132.504 -130.135 PRESSAVG: 2940000 -8.86729 7.71283 -13.4038 7.71285 19.0785 33.671 -13.4038 33.671 -4.7166 GPRESSAVG: 2940000 -8.93412 8.04665 -13.2617 7.45233 18.9803 33.9338 -13.3962 33.3383 -5.02137 TIMING: 2940000 CPU: 7685.57, 0.00257146/step Wall: 7685.57, 0.00257146/step, 5.04292 hours remaining, 208.882812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2940000 603.2565 1746.1955 1746.3312 103.7424 -212096.4839 18282.2670 0.0000 0.0000 34148.8484 -155465.8430 296.1565 -189614.6914 -155371.4018 298.9738 -66.7746 -34.3811 564295.1275 1.8315 1.6749 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2940000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2940000 WRITING COORDINATES TO RESTART FILE AT STEP 2940000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2940000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 7693.21 LDB: ============== END OF LOAD BALANCING =============== 7693.21 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7693.21 LDB: ============= START OF LOAD BALANCING ============== 7693.47 LDB: Largest compute 5840 load 0.021808 is 18.2% of average load 0.119822 LDB: Average compute 0.001336 is 1.1% of average load 0.119822 LDB: TIME 7693.47 LOAD: AVG 0.119822 MAX 0.161576 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.672 MB LDB: TIME 7693.47 LOAD: AVG 0.119822 MAX 0.161576 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.879 MB LDB: TIME 7693.47 LOAD: AVG 0.119822 MAX 0.161576 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.879 MB LDB: ============== END OF LOAD BALANCING =============== 7693.47 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7693.48 PRESSURE: 2941000 -3.94793 -127.398 -23.3969 -127.397 6.00483 37.9686 -23.397 37.9684 368.916 GPRESSURE: 2941000 -43.3263 -100.62 -52.521 -239.713 104.004 -36.7349 -19.951 -20.4462 403.81 PRESSAVG: 2941000 -2.24396 1.55265 12.9213 1.55265 -4.00122 -7.27383 12.9213 -7.27383 -7.5774 GPRESSAVG: 2941000 -1.98719 1.64897 12.8074 1.44032 -4.04556 -7.35531 12.5149 -6.98869 -7.56583 TIMING: 2941000 CPU: 7691.86, 0.00629076/step Wall: 7691.86, 0.00629076/step, 12.3351 hours remaining, 206.160156 MB of memory in use. ENERGY: 2941000 588.1011 1786.8601 1733.4970 97.6733 -212510.2006 18395.0924 0.0000 0.0000 34537.1378 -155371.8390 299.5240 -189908.9767 -155277.7219 298.8422 123.6576 154.8294 560924.2917 -4.6075 -4.5329 PRESSURE: 2942000 -228.604 -83.9978 31.4631 -83.9965 71.4897 -194.883 31.4625 -194.882 51.8992 GPRESSURE: 2942000 -200.06 -97.7929 133.636 -43.1878 98.1479 -200.764 33.0218 -192.796 98.7555 PRESSAVG: 2942000 -16.108 32.7743 26.971 32.7743 8.88412 9.49777 26.971 9.49773 10.9591 GPRESSAVG: 2942000 -16.3041 32.861 26.5304 32.5509 8.76853 9.65265 27.2786 9.62608 11.0754 TIMING: 2942000 CPU: 7694.44, 0.00257311/step Wall: 7694.44, 0.00257311/step, 5.04472 hours remaining, 206.363281 MB of memory in use. ENERGY: 2942000 592.0778 1773.6063 1712.9990 92.0804 -212293.3796 18183.1994 0.0000 0.0000 34649.2905 -155290.1261 300.4966 -189939.4166 -155196.4716 299.7725 -35.0718 -1.0520 561074.9840 1.2451 1.1799 PRESSURE: 2943000 -61.0157 34.2769 241.777 34.2778 -188.022 95.2622 241.776 95.2637 209.355 GPRESSURE: 2943000 1.19344 61.4376 192.318 41.5046 -126.165 122.337 289.038 57.6285 176.77 PRESSAVG: 2943000 23.3117 -9.95308 0.88271 -9.95309 -21.0479 -13.251 0.882702 -13.2511 11.8077 GPRESSAVG: 2943000 23.1829 -9.74283 1.45915 -10.1677 -21.082 -13.06 0.557363 -13.2314 11.9257 TIMING: 2943000 CPU: 7697.01, 0.00257276/step Wall: 7697.01, 0.00257276/step, 5.04333 hours remaining, 206.363281 MB of memory in use. ENERGY: 2943000 641.1551 1759.3390 1686.5788 107.9895 -212701.7281 18399.5792 0.0000 0.0000 34351.6175 -155755.4691 297.9150 -190107.0865 -155665.3731 298.9149 -13.2278 17.2662 562053.6740 4.6905 4.6755 PRESSURE: 2944000 -28.4355 44.5982 -121.661 44.5988 -44.81 3.1825 -121.661 3.18323 -140.757 GPRESSURE: 2944000 -42.9623 61.8788 -74.2118 -22.4378 -47.066 -33.4422 -174.318 -26.3719 -21.3235 PRESSAVG: 2944000 56.1299 7.46692 -4.19032 7.46691 -34.4279 1.20554 -4.1903 1.2055 -11.0552 GPRESSAVG: 2944000 56.4714 7.51382 -4.45719 7.32728 -34.2944 1.11454 -4.41411 1.35414 -11.248 TIMING: 2944000 CPU: 7699.58, 0.00256609/step Wall: 7699.58, 0.00256609/step, 5.02953 hours remaining, 206.363281 MB of memory in use. ENERGY: 2944000 622.7361 1789.2627 1717.9894 100.8554 -212540.5525 18438.6673 0.0000 0.0000 34535.0797 -155335.9619 299.5061 -189871.0416 -155242.2316 298.7828 -71.3343 -37.1173 562867.2664 3.5489 3.6430 LDB: ============= START OF LOAD BALANCING ============== 7703.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 7703.5 LDB: =============== DONE WITH MIGRATION ================ 7703.5 LDB: ============= START OF LOAD BALANCING ============== 7703.76 LDB: Largest compute 5840 load 0.020484 is 17.1% of average load 0.119680 LDB: Average compute 0.001326 is 1.1% of average load 0.119680 LDB: TIME 7703.76 LOAD: AVG 0.11968 MAX 0.161086 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.441 MB LDB: TIME 7703.76 LOAD: AVG 0.11968 MAX 0.161086 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.684 MB LDB: TIME 7703.76 LOAD: AVG 0.11968 MAX 0.161086 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.684 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7703.76 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7703.77 PRESSURE: 2945000 -138.742 1.19009 75.7594 1.19061 -188.96 -132.354 75.7584 -132.355 82.8439 GPRESSURE: 2945000 -112.319 1.39356 47.5318 -57.13 -194.56 -65.0865 46.1969 -184.652 157.529 PRESSAVG: 2945000 1.96661 -9.25735 25.795 -9.25739 6.70269 -3.9135 25.795 -3.91346 10.2781 GPRESSAVG: 2945000 1.93821 -9.31433 25.7283 -8.7777 6.76532 -4.29743 25.9531 -3.84394 10.1026 TIMING: 2945000 CPU: 7702.15, 0.00257784/step Wall: 7702.15, 0.00257784/step, 5.05184 hours remaining, 206.671875 MB of memory in use. ENERGY: 2945000 598.5230 1789.5897 1718.2184 116.1091 -211817.3702 17948.9436 0.0000 0.0000 34379.9231 -155266.0634 298.1605 -189645.9865 -155174.1968 299.1190 -81.6194 -49.7830 563024.3257 6.3158 6.2687 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2945000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2945000 WRITING COORDINATES TO RESTART FILE AT STEP 2945000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2945000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2946000 230.777 53.2503 22.8695 53.2502 -160.422 19.8279 22.8693 19.8293 -173.272 GPRESSURE: 2946000 253.598 -17.8017 53.8757 39.3411 -170.553 98.5665 -86.5712 -83.8138 -84.946 PRESSAVG: 2946000 34.7857 -31.3823 -3.98469 -31.3822 -34.2654 -27.7934 -3.98471 -27.7934 8.49069 GPRESSAVG: 2946000 34.569 -31.6789 -4.15178 -31.5829 -34.0945 -27.4673 -3.46639 -27.7913 8.71855 TIMING: 2946000 CPU: 7704.74, 0.00258647/step Wall: 7704.74, 0.00258647/step, 5.06804 hours remaining, 206.796875 MB of memory in use. ENERGY: 2946000 608.9869 1768.5281 1730.6364 110.8134 -211754.5680 18035.5332 0.0000 0.0000 34640.0191 -154860.0509 300.4162 -189500.0700 -154776.5642 299.7591 -34.3058 -0.6336 562124.5581 3.0037 3.0643 PRESSURE: 2947000 -192.213 -93.0542 -18.3891 -93.0542 26.4112 90.1114 -18.3903 90.1125 -258.731 GPRESSURE: 2947000 -168.6 -65.3936 32.4903 -60.5977 52.5068 79.2867 6.22311 80.0106 -214.197 PRESSAVG: 2947000 -8.14849 31.7881 -15.6309 31.7881 -30.1765 -5.30211 -15.6309 -5.30211 31.467 GPRESSAVG: 2947000 -7.8296 32.2939 -14.9789 31.4961 -30.3723 -5.22879 -16.0124 -5.3433 31.2164 TIMING: 2947000 CPU: 7707.31, 0.00256841/step Wall: 7707.31, 0.00256841/step, 5.03194 hours remaining, 206.796875 MB of memory in use. ENERGY: 2947000 608.0239 1846.3546 1733.8588 104.5396 -211955.3410 18068.9282 0.0000 0.0000 34542.1583 -155051.4776 299.5675 -189593.6359 -154960.7871 299.7636 -141.5106 -110.0969 563288.3477 -2.2860 -2.3285 PRESSURE: 2948000 -21.5987 79.5344 65.9442 79.5339 -240.385 -201.291 65.9441 -201.293 -159.77 GPRESSURE: 2948000 65.6705 154.355 4.72943 61.5599 -214.044 -248.474 109.293 -128.34 -179.207 PRESSAVG: 2948000 15.3016 58.7855 -10.8163 58.7855 -19.853 -8.79204 -10.8164 -8.792 -12.7575 GPRESSAVG: 2948000 14.8573 58.5461 -10.9732 59.1946 -19.7479 -9.02209 -9.94313 -8.84713 -12.4283 TIMING: 2948000 CPU: 7709.88, 0.00256869/step Wall: 7709.88, 0.00256869/step, 5.03179 hours remaining, 206.796875 MB of memory in use. ENERGY: 2948000 626.7903 1798.6300 1739.0602 89.1753 -212493.2495 18159.1127 0.0000 0.0000 34555.6317 -155524.8493 299.6844 -190080.4810 -155426.5530 299.2337 -140.5844 -109.1934 562663.0791 -5.7697 -5.7730 LDB: ============= START OF LOAD BALANCING ============== 7713.8 LDB: ============== END OF LOAD BALANCING =============== 7713.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7713.8 LDB: ============= START OF LOAD BALANCING ============== 7714.06 LDB: Largest compute 5840 load 0.022189 is 18.5% of average load 0.119787 LDB: Average compute 0.001335 is 1.1% of average load 0.119787 LDB: TIME 7714.06 LOAD: AVG 0.119787 MAX 0.161526 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.625 MB LDB: TIME 7714.07 LOAD: AVG 0.119787 MAX 0.161526 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.828 MB LDB: TIME 7714.07 LOAD: AVG 0.119787 MAX 0.161526 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.828 MB LDB: ============== END OF LOAD BALANCING =============== 7714.07 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7714.07 PRESSURE: 2949000 69.6479 137.955 -79.4959 137.954 112.519 70.0873 -79.4957 70.0882 30.4913 GPRESSURE: 2949000 66.3493 75.03 -41.8638 244.963 159.785 27.8572 -100.358 112.753 82.662 PRESSAVG: 2949000 16.7824 29.5444 30.9583 29.5444 -31 1.20673 30.9583 1.20674 17.7153 GPRESSAVG: 2949000 16.933 29.4644 31.0569 29.5305 -30.9391 0.869742 30.0396 1.4039 17.4376 TIMING: 2949000 CPU: 7712.46, 0.00258205/step Wall: 7712.46, 0.00258205/step, 5.05723 hours remaining, 208.011719 MB of memory in use. ENERGY: 2949000 621.5532 1762.0594 1738.7066 104.9022 -212648.9508 18358.8581 0.0000 0.0000 34604.8559 -155458.0153 300.1113 -190062.8713 -155357.2906 299.1702 70.8860 102.9321 560378.9195 1.1659 1.1438 PRESSURE: 2950000 -90.0049 -211.773 -0.523086 -211.772 -318.566 -15.8367 -0.524243 -15.8372 4.60314 GPRESSURE: 2950000 -54.2513 -126.069 -45.5104 -255.324 -323.151 -118.709 -38.8682 83.1582 78.6495 PRESSAVG: 2950000 -16.1899 3.3752 -8.89731 3.37519 1.04327 30.1705 -8.89733 30.1705 4.3261 GPRESSAVG: 2950000 -16.3003 3.63457 -8.98192 3.07519 0.580174 30.6869 -8.71278 30.0228 4.71175 TIMING: 2950000 CPU: 7715.02, 0.00256293/step Wall: 7715.02, 0.00256293/step, 5.01906 hours remaining, 208.234375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2950000 632.6713 1812.9113 1725.0407 103.3275 -212387.5690 18111.4725 0.0000 0.0000 34505.4815 -155496.6641 299.2494 -190002.1456 -155408.4960 299.2082 -134.6559 -99.5841 562566.7583 -3.6069 -3.6695 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2950000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2950000 WRITING COORDINATES TO RESTART FILE AT STEP 2950000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2950000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2951000 227.546 -168.953 15.5228 -168.952 213.314 -3.03226 15.5228 -3.03165 161.731 GPRESSURE: 2951000 312.659 -131.948 30.0222 -129.477 187.254 42.1335 58.632 -32.8189 207.199 PRESSAVG: 2951000 -23.5599 -13.6023 2.3306 -13.6023 -1.23121 -33.9457 2.33055 -33.9457 14.1469 GPRESSAVG: 2951000 -23.7492 -13.8737 2.44338 -13.513 -0.978089 -34.1764 2.31555 -33.9003 13.8492 TIMING: 2951000 CPU: 7717.68, 0.00265302/step Wall: 7717.68, 0.00265302/step, 5.19476 hours remaining, 208.234375 MB of memory in use. ENERGY: 2951000 582.0957 1889.0693 1742.6441 98.6615 -213150.5523 18743.8267 0.0000 0.0000 34352.0904 -155742.1646 297.9191 -190094.2550 -155648.2037 299.0033 200.8638 235.7041 560710.8142 -3.5481 -3.6260 PRESSURE: 2952000 -243.441 -119.281 59.2508 -119.28 67.8984 -93.4228 59.2505 -93.4235 -114.936 GPRESSURE: 2952000 -247.771 -142.611 68.5326 -97.7221 128.77 -76.1828 120.904 -155.344 -73.5869 PRESSAVG: 2952000 -31.3098 6.43191 24.6253 6.43191 32.484 26.5122 24.6253 26.5122 9.83712 GPRESSAVG: 2952000 -31.3941 6.24065 24.7341 6.64244 32.6831 27.0547 24.5655 26.2629 9.78549 TIMING: 2952000 CPU: 7720.25, 0.00257076/step Wall: 7720.25, 0.00257076/step, 5.03299 hours remaining, 208.371094 MB of memory in use. ENERGY: 2952000 628.1845 1796.9837 1700.7699 103.6799 -212267.0565 17935.6135 0.0000 0.0000 34537.8385 -155563.9864 299.5300 -190101.8249 -155465.1220 298.4019 -96.8264 -64.1959 559536.2223 3.6704 3.6915 LDB: ============= START OF LOAD BALANCING ============== 7724.17 LDB: ============== END OF LOAD BALANCING =============== 7724.17 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7724.17 LDB: ============= START OF LOAD BALANCING ============== 7724.43 LDB: Largest compute 5840 load 0.022777 is 19.0% of average load 0.119787 LDB: Average compute 0.001339 is 1.1% of average load 0.119787 LDB: TIME 7724.43 LOAD: AVG 0.119787 MAX 0.161698 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.375 MB LDB: TIME 7724.43 LOAD: AVG 0.119787 MAX 0.161698 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.523 MB LDB: TIME 7724.43 LOAD: AVG 0.119787 MAX 0.161698 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.523 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7724.44 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7724.44 PRESSURE: 2953000 -383.073 -71.2161 97.5404 -71.2151 -329.33 -62.2146 97.5423 -62.2152 -130.967 GPRESSURE: 2953000 -342.257 -36.2632 31.5783 -32.8836 -265.557 -32.0805 82.3648 -110.097 -133.786 PRESSAVG: 2953000 1.25144 -12.7015 -12.5283 -12.7015 0.475652 -18.2608 -12.5283 -18.2608 -4.1366 GPRESSAVG: 2953000 1.41794 -12.3801 -13.0609 -12.4988 0.38782 -18.202 -12.3704 -18.26 -4.14461 TIMING: 2953000 CPU: 7722.83, 0.00258229/step Wall: 7722.83, 0.00258229/step, 5.05482 hours remaining, 208.710938 MB of memory in use. ENERGY: 2953000 663.2672 1746.8882 1704.7298 103.3754 -212641.7222 18044.9853 0.0000 0.0000 34552.3238 -155826.1524 299.6557 -190378.4763 -155724.8901 298.6109 -281.1231 -247.2002 560941.8075 -0.8032 -0.7796 PRESSURE: 2954000 -120.807 54.0997 -81.2342 54.1 77.905 19.9703 -81.2337 19.9692 122.809 GPRESSURE: 2954000 -46.5595 53.4819 -16.4565 2.97544 54.0038 88.761 -60.6423 14.5585 170.017 PRESSAVG: 2954000 -21.0358 -8.74132 -8.11942 -8.74135 -8.44806 8.52096 -8.11943 8.52094 24.4882 GPRESSAVG: 2954000 -20.7637 -9.21356 -7.83796 -8.32276 -8.81462 8.06222 -8.09144 9.09645 24.8918 TIMING: 2954000 CPU: 7725.4, 0.0025712/step Wall: 7725.4, 0.0025712/step, 5.0324 hours remaining, 209.000000 MB of memory in use. ENERGY: 2954000 629.7581 1809.0872 1703.8539 95.7533 -212717.0777 18404.2763 0.0000 0.0000 34326.2059 -155748.1429 297.6947 -190074.3488 -155649.2293 298.2196 26.6356 59.1538 561577.1286 -1.6652 -1.5622 PRESSURE: 2955000 -272.029 -38.6258 -39.2605 -38.6252 223.149 167.996 -39.2602 167.995 22.7393 GPRESSURE: 2955000 -289.235 -153.065 -27.6732 -52.5922 288.636 157.767 -74.4215 191.785 65.5667 PRESSAVG: 2955000 16.3949 22.2119 9.56264 22.2119 -10.962 -19.3988 9.56262 -19.3988 -5.44129 GPRESSAVG: 2955000 15.7737 22.5068 9.49183 21.2849 -10.5294 -19.1501 9.2665 -19.5683 -5.28025 TIMING: 2955000 CPU: 7727.96, 0.00255738/step Wall: 7727.96, 0.00255738/step, 5.00465 hours remaining, 209.000000 MB of memory in use. ENERGY: 2955000 589.0975 1792.6280 1725.5582 101.2878 -212751.6651 18281.5242 0.0000 0.0000 34521.3550 -155740.2143 299.3871 -190261.5693 -155644.7061 298.0002 -8.7136 21.6558 561359.9590 -0.0028 -0.0120 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2955000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2955000 WRITING COORDINATES TO RESTART FILE AT STEP 2955000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2955000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2956000 189.015 -90.9005 13.2709 -90.8993 334.062 -89.7205 13.2708 -89.7212 -184.798 GPRESSURE: 2956000 189.294 -17.9177 -19.1715 -32.5453 367.816 -62.4662 26.5351 -112.986 -112.588 PRESSAVG: 2956000 2.47953 5.00705 -16.7495 5.00703 15.8038 7.16255 -16.7495 7.16255 -7.56724 GPRESSAVG: 2956000 2.76049 5.20645 -16.6236 5.431 15.8495 6.94617 -16.7431 6.77119 -7.43136 TIMING: 2956000 CPU: 7731.56, 0.00360771/step Wall: 7731.56, 0.00360771/step, 7.05909 hours remaining, 209.125000 MB of memory in use. ENERGY: 2956000 598.5871 1784.6988 1716.4695 112.1290 -212677.0698 18392.5811 0.0000 0.0000 34532.8765 -155539.7278 299.4870 -190072.6043 -155449.7178 298.3779 112.7595 148.1739 559385.2129 3.5720 3.7262 LDB: ============= START OF LOAD BALANCING ============== 7735.49 LDB: ============== END OF LOAD BALANCING =============== 7735.49 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7735.49 LDB: ============= START OF LOAD BALANCING ============== 7735.75 LDB: Largest compute 5840 load 0.023051 is 19.2% of average load 0.119750 LDB: Average compute 0.001332 is 1.1% of average load 0.119750 LDB: TIME 7735.75 LOAD: AVG 0.11975 MAX 0.163589 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.508 MB LDB: TIME 7735.75 LOAD: AVG 0.11975 MAX 0.163589 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.508 MB LDB: TIME 7735.75 LOAD: AVG 0.11975 MAX 0.163589 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.508 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7735.76 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7735.76 PRESSURE: 2957000 -135.473 124.617 -142.362 124.618 298.806 84.0628 -142.363 84.0638 1.67644 GPRESSURE: 2957000 -142.389 79.4093 -62.0868 137.84 324.892 124.21 -243.023 -5.81033 87.4643 PRESSAVG: 2957000 -43.1976 2.35308 -2.15933 2.35307 62.7125 -6.34615 -2.15931 -6.34613 -7.04752 GPRESSAVG: 2957000 -43.1973 2.3416 -1.84738 2.1441 62.6571 -5.94528 -2.21872 -7.01528 -7.07187 TIMING: 2957000 CPU: 7734.15, 0.00258639/step Wall: 7734.15, 0.00258639/step, 5.05999 hours remaining, 208.269531 MB of memory in use. ENERGY: 2957000 609.2113 1800.5232 1692.7610 99.4586 -212978.1416 18540.6580 0.0000 0.0000 34607.0896 -155628.4398 300.1306 -190235.5294 -155539.5104 298.9003 55.0031 89.9890 562382.4502 4.1558 4.1293 PRESSURE: 2958000 -131.706 -81.6325 74.3337 -81.6319 23.2718 202.095 74.3344 202.096 170.812 GPRESSURE: 2958000 -82.387 -70.5187 93.0178 -90.4967 55.2177 88.216 57.1515 280.406 184.759 PRESSAVG: 2958000 -20.3405 26.2594 1.03908 26.2594 -0.364212 -0.512442 1.03908 -0.512426 37.8464 GPRESSAVG: 2958000 -20.3531 25.8421 0.801607 26.4787 -0.414368 -1.0204 1.16974 -0.0407726 37.7294 TIMING: 2958000 CPU: 7736.72, 0.0025735/step Wall: 7736.72, 0.0025735/step, 5.03406 hours remaining, 208.636719 MB of memory in use. ENERGY: 2958000 602.7529 1805.1004 1705.9562 120.5027 -212566.5350 18216.6906 0.0000 0.0000 34503.4960 -155612.0362 299.2322 -190115.5322 -155521.8453 298.3106 20.7924 52.5298 558962.8263 5.7139 5.6540 PRESSURE: 2959000 -43.41 154.498 -7.68501 154.499 -35.0252 18.8545 -7.68521 18.8544 56.2963 GPRESSURE: 2959000 3.59592 110.244 -19.8975 176.162 -13.699 -41.0036 70.4348 82.0654 84.9511 PRESSAVG: 2959000 21.1944 18.8527 -6.67781 18.8527 17.7488 12.7042 -6.67778 12.7042 -24.5583 GPRESSAVG: 2959000 21.1491 19.2511 -7.13452 18.7648 17.7459 12.7642 -6.77485 12.6326 -24.5857 TIMING: 2959000 CPU: 7739.3, 0.00257424/step Wall: 7739.3, 0.00257424/step, 5.03478 hours remaining, 208.757812 MB of memory in use. ENERGY: 2959000 600.8866 1830.1396 1690.5406 96.3106 -212182.4216 18235.1691 0.0000 0.0000 34476.9633 -155252.4118 299.0021 -189729.3752 -155160.9764 299.6728 -7.3796 24.9493 562915.6118 4.7950 4.7698 PRESSURE: 2960000 -56.4592 78.6445 -68.501 78.6457 154.356 -38.6111 -68.4999 -38.6117 389.969 GPRESSURE: 2960000 6.06023 77.9512 -84.5842 119.983 147.923 -116.423 -90.0806 -48.1102 439.782 PRESSAVG: 2960000 -39.6162 -0.0622012 11.1163 -0.0622359 5.22349 -0.835085 11.1163 -0.83506 18.1381 GPRESSAVG: 2960000 -39.6246 0.279218 11.5787 -0.359453 5.16003 -0.754861 10.9962 -0.579504 18.1677 TIMING: 2960000 CPU: 7741.88, 0.00257695/step Wall: 7741.88, 0.00257695/step, 5.03936 hours remaining, 208.757812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2960000 592.1267 1747.9490 1723.9484 109.7882 -212330.3347 18561.1397 0.0000 0.0000 34650.8250 -154944.5577 300.5099 -189595.3827 -154847.7091 299.7466 162.6220 197.9220 562817.8279 -5.4182 -5.4323 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2960000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2960000 WRITING COORDINATES TO RESTART FILE AT STEP 2960000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2960000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 7745.82 LDB: ============== END OF LOAD BALANCING =============== 7745.82 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7745.82 LDB: ============= START OF LOAD BALANCING ============== 7746.08 LDB: Largest compute 5840 load 0.023206 is 19.4% of average load 0.119742 LDB: Average compute 0.001341 is 1.1% of average load 0.119742 LDB: TIME 7746.08 LOAD: AVG 0.119742 MAX 0.162588 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.211 MB LDB: TIME 7746.09 LOAD: AVG 0.119742 MAX 0.162588 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.289 MB LDB: TIME 7746.09 LOAD: AVG 0.119742 MAX 0.162588 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.289 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7746.09 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7746.09 PRESSURE: 2961000 -81.2 -36.4952 -23.8489 -36.4946 -251.936 -26.906 -23.8481 -26.9067 -294.915 GPRESSURE: 2961000 -65.8317 -73.0294 -28.1008 -66.5371 -244.468 2.81632 -26.9858 -112.544 -228.205 PRESSAVG: 2961000 -39.433 -6.38225 -16.1459 -6.38224 20.4252 1.09556 -16.146 1.09553 8.40653 GPRESSAVG: 2961000 -39.3893 -6.48631 -15.9818 -5.96106 20.294 0.693126 -15.9458 1.01028 8.44605 TIMING: 2961000 CPU: 7744.48, 0.0026054/step Wall: 7744.48, 0.0026054/step, 5.09428 hours remaining, 205.648438 MB of memory in use. ENERGY: 2961000 611.7381 1825.8370 1710.3154 93.1019 -211770.6952 17818.2494 0.0000 0.0000 34471.8979 -155239.5556 298.9582 -189711.4535 -155142.4750 300.3542 -209.3502 -179.5015 561652.6754 -3.5337 -3.5497 PRESSURE: 2962000 -129.137 40.0517 29.1748 40.0511 -180.662 26.7565 29.1743 26.7566 -203.339 GPRESSURE: 2962000 -79.7956 10.1421 131.352 9.47366 -165.025 104.217 12.4696 -40.52 -172.528 PRESSAVG: 2962000 14.9795 45.4113 8.93662 45.4113 11.7753 -11.4651 8.93659 -11.4651 -14.9384 GPRESSAVG: 2962000 15.1776 45.6744 8.58882 45.4118 11.6452 -10.8702 8.91915 -11.9517 -14.9362 TIMING: 2962000 CPU: 7747.06, 0.00257449/step Wall: 7747.06, 0.00257449/step, 5.03313 hours remaining, 205.746094 MB of memory in use. ENERGY: 2962000 593.1593 1759.3413 1717.9531 107.9006 -211628.4768 18104.6655 0.0000 0.0000 34587.5027 -154757.9544 299.9608 -189345.4571 -154665.8794 300.2855 -171.0461 -139.1161 565883.0095 3.9388 3.9622 PRESSURE: 2963000 -135.307 56.7859 -134.208 56.786 20.6935 -5.39006 -134.207 -5.3901 -40.4836 GPRESSURE: 2963000 -74.8256 -40.3181 -176.113 132.824 20.5405 50.7446 -53.5726 -5.05366 1.16498 PRESSAVG: 2963000 53.5167 -8.36386 -16.6146 -8.3639 -15.1345 9.84196 -16.6146 9.84197 -20.7607 GPRESSAVG: 2963000 53.5388 -8.31428 -16.4332 -8.38777 -15.1983 9.01027 -16.1348 10.2123 -20.7151 TIMING: 2963000 CPU: 7749.63, 0.00257011/step Wall: 7749.63, 0.00257011/step, 5.02384 hours remaining, 205.746094 MB of memory in use. ENERGY: 2963000 576.9272 1766.0104 1710.1732 99.5817 -212216.0873 18204.5999 0.0000 0.0000 34815.4433 -155043.3515 301.9376 -189858.7949 -154954.4017 300.6270 -51.6989 -17.7067 562782.3229 5.8738 5.8751 PRESSURE: 2964000 -301.404 115.874 27.8456 115.875 -64.6331 83.8367 27.8453 83.8371 310.488 GPRESSURE: 2964000 -232.763 105.738 46.1477 158.909 -43.7276 108.763 -24.5351 18.9119 308.95 PRESSAVG: 2964000 -10.9949 -16.1708 -21.7233 -16.1708 17.8681 -4.07842 -21.7233 -4.07844 9.73224 GPRESSAVG: 2964000 -11.0662 -16.2119 -21.6658 -16.3546 18.253 -3.90261 -22.1296 -4.35964 9.2433 TIMING: 2964000 CPU: 7752.2, 0.00257393/step Wall: 7752.2, 0.00257393/step, 5.0306 hours remaining, 205.746094 MB of memory in use. ENERGY: 2964000 591.5670 1751.6244 1717.4859 97.9287 -212260.3524 18180.4979 0.0000 0.0000 34468.0138 -155453.2348 298.9245 -189921.2486 -155355.6528 299.9541 -18.5166 10.8199 561474.1936 5.5351 5.4767 LDB: ============= START OF LOAD BALANCING ============== 7756.12 LDB: ============== END OF LOAD BALANCING =============== 7756.12 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7756.13 LDB: ============= START OF LOAD BALANCING ============== 7756.38 LDB: Largest compute 5840 load 0.023878 is 19.9% of average load 0.119773 LDB: Average compute 0.001341 is 1.1% of average load 0.119773 LDB: TIME 7756.39 LOAD: AVG 0.119773 MAX 0.16163 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.797 MB LDB: TIME 7756.39 LOAD: AVG 0.119773 MAX 0.16163 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.82 MB LDB: TIME 7756.39 LOAD: AVG 0.119773 MAX 0.16163 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.82 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7756.39 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7756.39 PRESSURE: 2965000 -2.28916 47.6268 -15.5093 47.6269 131.086 -19.9782 -15.5089 -19.9791 6.52728 GPRESSURE: 2965000 57.5746 7.83291 44.4988 25.947 128.074 -129.295 6.7435 82.0548 59.9323 PRESSAVG: 2965000 -4.04317 6.95739 18.4345 6.95741 35.7127 0.288868 18.4345 0.2889 -9.20409 GPRESSAVG: 2965000 -3.98096 7.02076 18.7291 7.00962 35.3828 0.418148 18.1756 0.41627 -9.36807 TIMING: 2965000 CPU: 7754.79, 0.00258538/step Wall: 7754.79, 0.00258538/step, 5.05226 hours remaining, 208.226562 MB of memory in use. ENERGY: 2965000 595.0585 1741.9475 1719.3973 109.0108 -212432.3301 18391.9220 0.0000 0.0000 34265.0822 -155609.9118 297.1646 -189874.9940 -155523.7104 298.6075 45.1081 81.8604 560550.9490 7.4885 7.3446 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2965000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2965000 WRITING COORDINATES TO RESTART FILE AT STEP 2965000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2965000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2966000 -105.676 -10.8128 -94.0476 -10.8147 -324.704 102.192 -94.0484 102.191 -68.4636 GPRESSURE: 2966000 -59.2129 -20.8707 -82.3432 -27.8729 -294.625 185.481 -28.4056 77.6205 -45.6034 PRESSAVG: 2966000 29.0982 6.48115 -11.5549 6.48115 -10.9932 10.9588 -11.5549 10.9588 -23.7815 GPRESSAVG: 2966000 29.1767 6.66678 -11.6402 6.17725 -11.2866 10.9379 -11.4067 10.9875 -23.739 TIMING: 2966000 CPU: 7757.43, 0.00264954/step Wall: 7757.43, 0.00264954/step, 5.17691 hours remaining, 208.351562 MB of memory in use. ENERGY: 2966000 605.4640 1703.1553 1715.7335 101.4308 -212057.3582 18010.2018 0.0000 0.0000 34210.3060 -155711.0668 296.6895 -189921.3728 -155617.4754 298.4383 -166.2812 -133.1472 561346.2806 -1.8922 -1.9496 PRESSURE: 2967000 91.1219 -76.0252 -8.924 -76.0245 -71.5269 -14.9092 -8.92434 -14.91 -4.63036 GPRESSURE: 2967000 132.996 -11.0949 -3.39647 -122.695 -90.3355 -34.6127 -48.4846 -68.6746 64.4911 PRESSAVG: 2967000 1.08376 37.9128 1.6232 37.9129 -33.7138 -7.26932 1.62321 -7.26931 21.5061 GPRESSAVG: 2967000 0.989964 38.0979 1.54552 38.2475 -33.4077 -6.85256 1.72165 -7.73351 21.4077 TIMING: 2967000 CPU: 7760, 0.00256958/step Wall: 7760, 0.00256958/step, 5.01996 hours remaining, 208.507812 MB of memory in use. ENERGY: 2967000 582.7040 1728.3866 1736.3819 99.3932 -212634.7141 18436.2705 0.0000 0.0000 34621.3212 -155430.2566 300.2541 -190051.5778 -155327.8515 298.4699 4.9882 35.7173 563189.9423 -3.7080 -3.6700 PRESSURE: 2968000 -65.7972 90.0356 -62.9607 90.0369 -94.1095 -53.9908 -62.9611 -53.9911 -73.0503 GPRESSURE: 2968000 -92.5662 -22.4243 2.50916 121.647 -76.0449 41.1681 -122.352 -104.988 18.4724 PRESSAVG: 2968000 -16.9092 18.8186 -14.6687 18.8185 19.6233 -3.19244 -14.6687 -3.19245 4.20193 GPRESSAVG: 2968000 -17.0201 19.1187 -14.302 18.7397 19.6044 -3.58173 -14.7193 -2.72888 4.13182 TIMING: 2968000 CPU: 7762.57, 0.00256409/step Wall: 7762.57, 0.00256409/step, 5.00853 hours remaining, 208.710938 MB of memory in use. ENERGY: 2968000 610.3547 1796.8082 1709.3583 100.1374 -212197.0150 18329.9470 0.0000 0.0000 34362.1415 -155288.2679 298.0063 -189650.4094 -155195.6019 299.2672 -77.6523 -50.0462 563825.5343 2.3054 2.2387 LDB: ============= START OF LOAD BALANCING ============== 7766.49 LDB: ============== END OF LOAD BALANCING =============== 7766.49 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7766.5 LDB: ============= START OF LOAD BALANCING ============== 7766.75 LDB: Largest compute 5840 load 0.022727 is 19.0% of average load 0.119777 LDB: Average compute 0.001340 is 1.1% of average load 0.119777 LDB: TIME 7766.76 LOAD: AVG 0.119777 MAX 0.161807 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.164 MB LDB: TIME 7766.76 LOAD: AVG 0.119777 MAX 0.161807 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.238 MB LDB: TIME 7766.76 LOAD: AVG 0.119777 MAX 0.161807 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.238 MB LDB: ============== END OF LOAD BALANCING =============== 7766.76 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7766.76 PRESSURE: 2969000 -84.9377 43.3707 -39.0294 43.3706 55.4504 57.4529 -39.0301 57.4517 206.53 GPRESSURE: 2969000 -26.516 56.2571 20.2309 -17.9546 52.6186 50.1667 -85.0527 95.0932 249.585 PRESSAVG: 2969000 1.9938 -15.3708 -15.7618 -15.3708 -35.0119 4.17663 -15.7618 4.1766 44.4486 GPRESSAVG: 2969000 1.64242 -15.1634 -15.6381 -15.5668 -35.2272 4.2844 -15.9767 3.87296 44.8779 TIMING: 2969000 CPU: 7765.16, 0.00259066/step Wall: 7765.16, 0.00259066/step, 5.05971 hours remaining, 205.906250 MB of memory in use. ENERGY: 2969000 593.4852 1800.1984 1716.7660 104.8815 -212123.5287 18117.5944 0.0000 0.0000 34531.4859 -155259.1173 299.4750 -189790.6032 -155167.7025 299.7320 59.0143 91.8958 561346.8461 3.8102 3.7644 PRESSURE: 2970000 80.214 -14.8973 157.478 -14.8982 -4.75855 44.1159 157.479 44.1154 100.996 GPRESSURE: 2970000 91.8373 23.1308 38.4993 25.3128 41.474 73.7034 213.233 -18.139 153.507 PRESSAVG: 2970000 25.2133 -11.3932 12.9378 -11.3932 -20.4021 -12.3591 12.9378 -12.3591 6.73262 GPRESSAVG: 2970000 25.2992 -11.1282 12.1359 -11.5422 -20.3237 -12.1679 13.9382 -12.4782 6.35131 TIMING: 2970000 CPU: 7767.73, 0.00257589/step Wall: 7767.73, 0.00257589/step, 5.03015 hours remaining, 206.148438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2970000 589.5425 1785.1538 1731.5888 100.2711 -212263.1521 18370.0501 0.0000 0.0000 34396.1927 -155290.3532 298.3016 -189686.5458 -155192.9324 299.0796 58.8173 95.6061 562512.4057 3.8480 3.7756 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2970000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2970000 WRITING COORDINATES TO RESTART FILE AT STEP 2970000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2970000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2971000 99.5547 -48.4204 0.630654 -48.4203 -164.219 15.1965 0.629896 15.1967 67.3218 GPRESSURE: 2971000 183.432 -72.7239 -12.3359 -1.02113 -111.15 -33.6984 72.9203 41.315 24.6812 PRESSAVG: 2971000 12.7368 -8.96386 -11.4073 -8.96388 1.71685 4.38634 -11.4073 4.38638 -19.7767 GPRESSAVG: 2971000 12.6461 -9.61662 -10.9468 -8.38928 1.9634 4.35969 -11.8188 4.54871 -20.0546 TIMING: 2971000 CPU: 7770.33, 0.00259184/step Wall: 7770.33, 0.00259184/step, 5.06056 hours remaining, 206.148438 MB of memory in use. ENERGY: 2971000 634.4081 1778.0035 1691.2175 95.5124 -212448.5328 18357.8208 0.0000 0.0000 34501.8693 -155389.7012 299.2181 -189891.5706 -155301.5084 298.9177 0.8857 32.3211 562104.6748 -1.7743 -1.8150 PRESSURE: 2972000 -289.14 89.2166 -30.0819 89.2163 -208.455 21.6795 -30.0822 21.6797 -76.8346 GPRESSURE: 2972000 -255.694 179.076 22.6263 -42.4917 -173.974 42.8605 -39.1401 94.0439 -45.3957 PRESSAVG: 2972000 3.68498 17.4494 37.9309 17.4494 -2.54828 6.2306 37.9309 6.23057 3.87606 GPRESSAVG: 2972000 3.61937 17.7749 37.8949 16.7555 -2.91627 6.27884 37.7127 6.55282 4.07214 TIMING: 2972000 CPU: 7772.9, 0.00257759/step Wall: 7772.9, 0.00257759/step, 5.03203 hours remaining, 206.160156 MB of memory in use. ENERGY: 2972000 621.3727 1838.2675 1709.8766 99.8918 -211805.5984 17913.6854 0.0000 0.0000 34636.0799 -154986.4244 300.3820 -189622.5043 -154900.5820 299.3662 -191.4766 -158.3546 562033.0749 1.6709 1.5917 LDB: ============= START OF LOAD BALANCING ============== 7776.83 LDB: ============== END OF LOAD BALANCING =============== 7776.83 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7776.83 LDB: ============= START OF LOAD BALANCING ============== 7777.09 LDB: Largest compute 5840 load 0.022539 is 18.8% of average load 0.119738 LDB: Average compute 0.001342 is 1.1% of average load 0.119738 LDB: TIME 7777.1 LOAD: AVG 0.119738 MAX 0.160765 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.699 MB LDB: TIME 7777.1 LOAD: AVG 0.119738 MAX 0.160765 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.723 MB LDB: TIME 7777.1 LOAD: AVG 0.119738 MAX 0.160765 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.723 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7777.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7777.1 PRESSURE: 2973000 -113.723 66.1449 -148.568 66.1445 40.6007 11.9686 -148.569 11.9687 55.0438 GPRESSURE: 2973000 -68.8046 103.442 -134.92 85.6164 147.058 48.075 -126.391 62.7365 19.531 PRESSAVG: 2973000 15.7055 12.0078 9.17544 12.0078 -7.99866 10.2041 9.1754 10.2041 8.23502 GPRESSAVG: 2973000 15.5749 11.8128 8.93093 12.5617 -7.82489 10.5821 9.5298 9.73649 8.12774 TIMING: 2973000 CPU: 7775.49, 0.0025856/step Wall: 7775.49, 0.0025856/step, 5.04694 hours remaining, 208.785156 MB of memory in use. ENERGY: 2973000 589.6788 1773.4599 1715.1212 107.6665 -211888.5937 18060.8031 0.0000 0.0000 34766.7553 -154875.1088 301.5153 -189641.8642 -154782.0993 300.3009 -6.0262 32.5947 561964.5847 5.3140 5.2926 PRESSURE: 2974000 -169.987 -35.16 -68.5503 -35.1601 -167.638 26.4171 -68.5519 26.4183 -190.135 GPRESSURE: 2974000 -158.868 -28.9032 49.6729 17.3622 -126.071 -67.6284 -122.054 43.2053 -149.511 PRESSAVG: 2974000 -34.1922 -1.9575 2.57143 -1.9575 39.5341 0.426664 2.57142 0.426664 -6.20031 GPRESSAVG: 2974000 -34.2916 -1.72544 2.63231 -2.39573 39.5341 -0.41469 2.39361 0.891701 -6.32359 TIMING: 2974000 CPU: 7778.06, 0.0025714/step Wall: 7778.06, 0.0025714/step, 5.01851 hours remaining, 208.855469 MB of memory in use. ENERGY: 2974000 611.0730 1780.2757 1713.0565 119.5080 -211780.5029 17898.6665 0.0000 0.0000 34566.6836 -155091.2395 299.7802 -189657.9231 -154999.5062 300.2581 -175.9201 -144.8164 561822.5354 -0.2862 -0.3604 PRESSURE: 2975000 102.959 -60.6027 98.8675 -60.603 -25.0814 59.9498 98.8671 59.9491 -177.748 GPRESSURE: 2975000 140.83 -128.082 89.7001 24.3264 14.6253 71.8054 96.2718 85.9346 -157.729 PRESSAVG: 2975000 41.5543 5.10683 9.75638 5.10686 5.65721 -15.9677 9.75641 -15.9677 -10.9797 GPRESSAVG: 2975000 41.5242 4.806 9.78785 5.13234 5.53183 -15.6823 9.27681 -15.8833 -10.8292 TIMING: 2975000 CPU: 7780.64, 0.00257676/step Wall: 7780.64, 0.00257676/step, 5.02827 hours remaining, 208.921875 MB of memory in use. ENERGY: 2975000 572.1189 1843.5732 1703.5130 95.9189 -212056.4303 17991.4210 0.0000 0.0000 34560.3681 -155289.5172 299.7254 -189849.8853 -155198.0712 299.3667 -33.2900 -0.7579 559619.7942 12.0773 12.0756 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2975000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2975000 WRITING COORDINATES TO RESTART FILE AT STEP 2975000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2975000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2976000 -128.653 -13.4249 -93.5127 -13.4237 -78.7461 -77.8466 -93.5125 -77.8464 -426.125 GPRESSURE: 2976000 -88.017 -69.7439 -119.505 -66.0877 -113.114 -48.1394 -28.0324 -107.28 -348.21 PRESSAVG: 2976000 12.3099 -54.3598 -13.2471 -54.3598 -15.2619 -7.58941 -13.2471 -7.58943 -6.09391 GPRESSAVG: 2976000 12.5524 -54.0483 -12.9228 -54.5653 -15.2104 -7.85051 -13.5453 -7.47952 -6.23042 TIMING: 2976000 CPU: 7783.23, 0.00258854/step Wall: 7783.23, 0.00258854/step, 5.05054 hours remaining, 208.921875 MB of memory in use. ENERGY: 2976000 601.3271 1747.5240 1699.7394 94.9933 -212072.2670 17961.5317 0.0000 0.0000 34356.8031 -155610.3484 297.9600 -189967.1515 -155513.8584 298.5728 -211.1748 -183.1136 562124.6732 -3.0153 -2.9628 LDB: ============= START OF LOAD BALANCING ============== 7787.15 LDB: ============== END OF LOAD BALANCING =============== 7787.15 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7787.15 LDB: ============= START OF LOAD BALANCING ============== 7787.41 LDB: Largest compute 5840 load 0.022862 is 19.1% of average load 0.119708 LDB: Average compute 0.001348 is 1.1% of average load 0.119708 LDB: TIME 7787.41 LOAD: AVG 0.119708 MAX 0.162152 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.145 MB LDB: TIME 7787.41 LOAD: AVG 0.119708 MAX 0.162152 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.348 MB LDB: TIME 7787.41 LOAD: AVG 0.119708 MAX 0.162152 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.348 MB LDB: ============== END OF LOAD BALANCING =============== 7787.41 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7787.42 PRESSURE: 2977000 -134.23 -160.458 -57.1 -160.459 -239.943 16.7026 -57.1004 16.701 -81.3698 GPRESSURE: 2977000 -103.449 -105.41 -145.415 -136.682 -247.461 21.766 -32.3973 -7.88892 -14.3754 PRESSAVG: 2977000 -32.6744 -4.50951 -26.0839 -4.50953 -2.53718 18.5093 -26.0839 18.5093 40.514 GPRESSAVG: 2977000 -32.8241 -4.78623 -26.5303 -3.95338 -2.3462 19.1384 -26.0481 17.8633 40.677 TIMING: 2977000 CPU: 7785.81, 0.00258081/step Wall: 7785.81, 0.00258081/step, 5.03473 hours remaining, 209.789062 MB of memory in use. ENERGY: 2977000 604.7673 1848.7210 1708.5151 103.7943 -212317.2936 18070.8551 0.0000 0.0000 34428.2781 -155552.3628 298.5799 -189980.6409 -155459.2202 299.1061 -151.8474 -121.7619 561927.5343 1.7675 1.8356 PRESSURE: 2978000 -86.9315 53.7519 -15.6541 53.7516 -115.276 -78.2432 -15.6536 -78.2429 -118.285 GPRESSURE: 2978000 -84.6599 70.8713 -58.5925 99.9397 -50.5588 -41.9722 -3.63991 8.67368 -98.8281 PRESSAVG: 2978000 6.73445 -29.6724 -17.1219 -29.6723 1.02616 -0.24954 -17.1219 -0.249531 -3.01939 GPRESSAVG: 2978000 6.75356 -29.6441 -17.0439 -29.6956 1.18884 -0.774909 -16.7516 0.0598664 -3.19232 TIMING: 2978000 CPU: 7788.38, 0.00257196/step Wall: 7788.38, 0.00257196/step, 5.01674 hours remaining, 210.234375 MB of memory in use. ENERGY: 2978000 623.4439 1827.0992 1707.7198 102.6215 -212545.9025 18121.3067 0.0000 0.0000 34241.4722 -155922.2392 296.9598 -190163.7113 -155822.7318 297.8947 -106.8307 -78.0156 560480.0430 1.5804 1.5834 PRESSURE: 2979000 -118.781 -3.2382 27.9464 -3.2387 32.7083 -36.3914 27.9466 -36.391 83.0234 GPRESSURE: 2979000 -33.5221 15.6468 26.9022 144.241 8.19213 -27.3821 65.5012 -52.9513 133.204 PRESSAVG: 2979000 -14.8893 -19.2115 -42.3234 -19.2115 13.7535 -14.0304 -42.3234 -14.0304 11.8041 GPRESSAVG: 2979000 -15.1133 -19.5304 -42.5782 -19.1887 13.8402 -13.894 -42.7595 -14.2481 11.8322 TIMING: 2979000 CPU: 7790.95, 0.00257174/step Wall: 7790.95, 0.00257174/step, 5.0156 hours remaining, 210.234375 MB of memory in use. ENERGY: 2979000 627.3874 1790.8983 1760.4642 103.4293 -212709.7843 18297.1118 0.0000 0.0000 34752.0383 -155378.4551 301.3877 -190130.4934 -155288.4758 299.0096 -1.0164 35.9579 560272.1312 3.5561 3.5197 PRESSURE: 2980000 -76.4604 -53.5971 39.1881 -53.5976 -122.254 77.4716 39.1864 77.4718 -27.628 GPRESSURE: 2980000 -61.0758 -51.6012 110.732 -25.3003 -45.7299 89.1639 -20.0244 67.0931 -24.2087 PRESSAVG: 2980000 -60.3363 7.20635 -14.0615 7.20637 -0.927449 -27.9878 -14.0615 -27.9878 56.8377 GPRESSAVG: 2980000 -60.0087 7.52839 -13.3973 7.35457 -1.23438 -28.0169 -13.9924 -27.7545 56.776 TIMING: 2980000 CPU: 7793.53, 0.00257682/step Wall: 7793.53, 0.00257682/step, 5.02481 hours remaining, 210.222656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2980000 624.7407 1788.5652 1724.3687 91.4414 -211728.8682 17964.7153 0.0000 0.0000 34346.0317 -155189.0052 297.8666 -189535.0370 -155095.1928 299.1503 -75.4474 -43.6715 561745.5983 -1.4754 -1.4890 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2980000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2980000 WRITING COORDINATES TO RESTART FILE AT STEP 2980000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2980000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 7797.55 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 7797.55 LDB: =============== DONE WITH MIGRATION ================ 7797.55 LDB: ============= START OF LOAD BALANCING ============== 7797.8 LDB: Largest compute 5840 load 0.021040 is 17.6% of average load 0.119703 LDB: Average compute 0.001339 is 1.1% of average load 0.119703 LDB: TIME 7797.81 LOAD: AVG 0.119703 MAX 0.164546 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.516 MB LDB: TIME 7797.81 LOAD: AVG 0.119703 MAX 0.164546 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.52 MB LDB: TIME 7797.81 LOAD: AVG 0.119703 MAX 0.164546 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.52 MB LDB: ============== END OF LOAD BALANCING =============== 7797.81 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7797.82 PRESSURE: 2981000 -294.087 -11.4215 172.629 -11.4213 -113.723 -26.8491 172.629 -26.85 273.955 GPRESSURE: 2981000 -271.814 -16.102 154.88 76.0574 -125.829 -1.06556 195.442 17.7544 354.016 PRESSAVG: 2981000 -12.7866 13.932 -9.89294 13.932 5.06608 -1.76123 -9.89292 -1.76123 -1.0124 GPRESSAVG: 2981000 -12.6322 14.3212 -10.3389 13.6256 4.86541 -2.02233 -10.0746 -1.76023 -0.959139 TIMING: 2981000 CPU: 7796.2, 0.00266936/step Wall: 7796.2, 0.00266936/step, 5.20451 hours remaining, 209.277344 MB of memory in use. ENERGY: 2981000 592.0326 1813.0377 1707.0087 104.9425 -212009.3948 18150.0170 0.0000 0.0000 34553.1942 -155089.1621 299.6632 -189642.3564 -154992.6063 299.7342 -44.6185 -14.5422 562315.6020 -2.9110 -2.9087 PRESSURE: 2982000 5.18761 -48.7378 178.769 -48.7374 -120.915 -54.6655 178.769 -54.6667 -191.659 GPRESSURE: 2982000 -2.00993 -58.6867 152.517 -96.37 -84.1474 -70.3056 224.064 13.2246 -137.861 PRESSAVG: 2982000 12.2628 -9.58122 8.84809 -9.58126 21.9599 -0.965469 8.84806 -0.965488 -28.8602 GPRESSAVG: 2982000 11.9128 -10.1795 8.65056 -9.37284 22.0608 -0.895183 9.31618 -0.921465 -28.6095 TIMING: 2982000 CPU: 7798.76, 0.00256203/step Wall: 7798.76, 0.00256203/step, 4.99454 hours remaining, 209.285156 MB of memory in use. ENERGY: 2982000 639.8056 1791.3599 1717.3482 97.4063 -212150.0232 18198.0806 0.0000 0.0000 34465.1630 -155240.8596 298.8998 -189706.0226 -155157.1101 299.8723 -102.4622 -74.6729 562591.4815 1.7875 1.7880 PRESSURE: 2983000 5.21456 184.226 -5.09029 184.227 -24.4255 49.8267 -5.0914 49.8265 49.1353 GPRESSURE: 2983000 56.0225 180.224 6.88917 139.474 -9.63708 35.4032 -67.3087 98.9939 76.2086 PRESSAVG: 2983000 22.3413 -0.826883 -12.2041 -0.826911 6.83616 22.8177 -12.2041 22.8177 -18.8883 GPRESSAVG: 2983000 22.2334 -0.363959 -11.4692 -0.975948 7.07031 22.623 -12.8037 22.526 -19.0507 TIMING: 2983000 CPU: 7801.32, 0.00256175/step Wall: 7801.32, 0.00256175/step, 4.99327 hours remaining, 209.285156 MB of memory in use. ENERGY: 2983000 597.5142 1842.2331 1721.7187 108.8368 -212332.0559 18159.7119 0.0000 0.0000 34492.7658 -155409.2754 299.1392 -189902.0412 -155306.9443 300.2467 9.9748 40.8647 560654.9724 3.4297 3.4176 PRESSURE: 2984000 -43.6238 248.494 -130.647 248.494 -133.311 -107.608 -130.647 -107.609 -34.1302 GPRESSURE: 2984000 22.3561 300.766 -84.5483 150.625 -102.544 -31.4664 -142.863 -125.91 -24.9104 PRESSAVG: 2984000 8.98984 -7.93748 19.275 -7.93746 -18.1788 -2.93004 19.275 -2.93 13.8454 GPRESSAVG: 2984000 9.32428 -7.85824 19.0293 -8.41138 -18.4709 -2.8609 19.4554 -3.19654 13.7537 TIMING: 2984000 CPU: 7803.88, 0.00256267/step Wall: 7803.88, 0.00256267/step, 4.99435 hours remaining, 209.285156 MB of memory in use. ENERGY: 2984000 632.0321 1824.3202 1711.6661 101.9501 -212452.0654 18104.1282 0.0000 0.0000 34362.1298 -155715.8388 298.0062 -190077.9685 -155631.6737 299.1682 -70.3549 -35.0327 560395.7736 1.5522 1.5357 LDB: ============= START OF LOAD BALANCING ============== 7807.8 LDB: ============== END OF LOAD BALANCING =============== 7807.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7807.81 LDB: ============= START OF LOAD BALANCING ============== 7808.06 LDB: Largest compute 5840 load 0.020652 is 17.2% of average load 0.119724 LDB: Average compute 0.001342 is 1.1% of average load 0.119724 LDB: TIME 7808.07 LOAD: AVG 0.119724 MAX 0.163016 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.27 MB LDB: TIME 7808.07 LOAD: AVG 0.119724 MAX 0.163016 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.289 MB LDB: TIME 7808.07 LOAD: AVG 0.119724 MAX 0.163016 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.289 MB LDB: ============== END OF LOAD BALANCING =============== 7808.07 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7808.07 PRESSURE: 2985000 -9.22442 -66.4645 6.27368 -66.4631 -126.578 71.1689 6.27284 71.1685 -273.464 GPRESSURE: 2985000 13.4496 -91.3568 20.2839 8.65985 -58.3317 36.7345 70.5401 100.574 -257.608 PRESSAVG: 2985000 36.9612 20.0543 24.3375 20.0543 0.222462 46.4302 24.3375 46.4302 -17.5647 GPRESSAVG: 2985000 36.726 19.5185 24.1563 20.8052 0.263842 46.3309 24.5919 46.8847 -17.3879 TIMING: 2985000 CPU: 7806.46, 0.00257394/step Wall: 7806.46, 0.00257394/step, 5.01561 hours remaining, 207.335938 MB of memory in use. ENERGY: 2985000 588.2886 1831.0120 1720.8051 93.4599 -212469.0616 18042.6115 0.0000 0.0000 34401.8116 -155791.0730 298.3504 -190192.8846 -155696.0179 298.4267 -136.4221 -100.8300 560439.9906 6.5397 6.5340 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2985000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2985000 WRITING COORDINATES TO RESTART FILE AT STEP 2985000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2985000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2986000 -221.23 23.1228 -194.091 23.1226 -317.016 -109.992 -194.091 -109.992 -125.941 GPRESSURE: 2986000 -181.005 95.7571 -193.343 -25.3479 -295.364 -17.3317 -169.12 -42.3189 -95.9831 PRESSAVG: 2986000 -5.18637 31.9505 -15.0393 31.9505 -4.48676 -4.95065 -15.0393 -4.95068 0.206129 GPRESSAVG: 2986000 -5.03854 32.1258 -14.589 31.6092 -4.43425 -4.83326 -15.4965 -5.12278 -0.0938435 TIMING: 2986000 CPU: 7809.04, 0.00258573/step Wall: 7809.04, 0.00258573/step, 5.03786 hours remaining, 207.539062 MB of memory in use. ENERGY: 2986000 613.2796 1791.8240 1716.8514 110.5442 -212041.8817 17931.0483 0.0000 0.0000 34317.8608 -155560.4733 297.6223 -189878.3342 -155470.3495 298.7670 -221.3956 -190.7840 561784.9711 -3.1557 -3.1889 PRESSURE: 2987000 -164.035 -45.6132 -98.0159 -45.6127 -206.459 -165.15 -98.0164 -165.15 -91.05 GPRESSURE: 2987000 -124.552 -101.925 -117.535 -53.6201 -172.814 -98.5141 -78.8519 -208.265 -70.9813 PRESSAVG: 2987000 -17.8156 -17.9367 -27.2474 -17.9367 5.71719 0.201892 -27.2474 0.201933 10.8221 GPRESSAVG: 2987000 -18.1051 -18.3165 -27.5771 -17.8858 5.63689 -0.0357899 -27.0004 0.178149 11.0538 TIMING: 2987000 CPU: 7811.61, 0.00257053/step Wall: 7811.61, 0.00257053/step, 5.00753 hours remaining, 207.539062 MB of memory in use. ENERGY: 2987000 580.0260 1784.2408 1705.1849 100.4081 -212362.0919 17962.4192 0.0000 0.0000 34539.1338 -155690.6790 299.5413 -190229.8128 -155600.0547 298.3737 -153.8478 -122.7824 560235.0997 -0.4254 -0.4715 PRESSURE: 2988000 96.4088 -77.8101 -141.645 -77.8118 -14.2473 -12.9481 -141.645 -12.9493 43.4545 GPRESSURE: 2988000 115.201 -59.7007 -131.817 -93.8102 -5.08786 25.8294 -153.626 0.922962 115.768 PRESSAVG: 2988000 0.0184882 -33.2355 32.144 -33.2355 -11.1628 -21.265 32.144 -21.265 19.2796 GPRESSAVG: 2988000 0.441896 -33.0957 31.8952 -33.3216 -11.2821 -20.9315 32.0822 -21.3752 19.0421 TIMING: 2988000 CPU: 7814.18, 0.00256924/step Wall: 7814.18, 0.00256924/step, 5.00432 hours remaining, 207.757812 MB of memory in use. ENERGY: 2988000 586.8125 1803.7254 1728.0575 101.6470 -212310.6779 18178.4391 0.0000 0.0000 34532.5316 -155379.4648 299.4840 -189911.9964 -155285.7618 298.4684 41.8720 75.2936 560451.8505 2.7118 2.7340 LDB: ============= START OF LOAD BALANCING ============== 7818.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 7818.1 LDB: =============== DONE WITH MIGRATION ================ 7818.11 LDB: ============= START OF LOAD BALANCING ============== 7818.36 LDB: Largest compute 5840 load 0.020355 is 17.0% of average load 0.119767 LDB: Average compute 0.001348 is 1.1% of average load 0.119767 LDB: TIME 7818.37 LOAD: AVG 0.119767 MAX 0.161993 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.539 MB LDB: TIME 7818.37 LOAD: AVG 0.119767 MAX 0.161993 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.562 MB LDB: TIME 7818.37 LOAD: AVG 0.119767 MAX 0.161993 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.562 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7818.37 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7818.37 PRESSURE: 2989000 -21.9549 -16.0223 20.836 -16.0217 -319.956 29.3197 20.8363 29.3195 -59.8622 GPRESSURE: 2989000 39.7077 -4.7833 80.9523 19.1424 -246.105 83.0752 2.01463 78.04 -98.8451 PRESSAVG: 2989000 -19.2195 -14.9666 -25.8851 -14.9666 20.2959 5.26835 -25.8851 5.26834 -10.4416 GPRESSAVG: 2989000 -19.4879 -14.7454 -25.703 -14.7916 20.5546 5.23127 -26.048 5.37773 -10.592 TIMING: 2989000 CPU: 7816.76, 0.00257638/step Wall: 7816.76, 0.00257638/step, 5.01751 hours remaining, 208.382812 MB of memory in use. ENERGY: 2989000 577.0302 1806.2987 1710.2751 105.0818 -212443.9609 18204.4906 0.0000 0.0000 34472.9772 -155567.8072 298.9675 -190040.7844 -155474.4368 298.5436 -133.9245 -101.7475 563751.3293 -3.1217 -3.1751 PRESSURE: 2990000 -145.592 135.136 144.078 135.135 -166.273 53.595 144.079 53.5955 -267.71 GPRESSURE: 2990000 -118.558 95.4283 149.668 161.203 -136.724 -56.459 145.826 180.711 -228.157 PRESSAVG: 2990000 -18.816 -30.3305 -18.6876 -30.3306 20.4198 13.4275 -18.6876 13.4275 -0.861604 GPRESSAVG: 2990000 -18.6492 -30.3563 -18.7345 -30.534 20.1123 13.3036 -18.4144 13.2831 -0.700854 TIMING: 2990000 CPU: 7819.33, 0.00256625/step Wall: 7819.33, 0.00256625/step, 4.99706 hours remaining, 208.585938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2990000 622.2557 1776.9617 1712.9427 105.3055 -212471.0708 18082.4461 0.0000 0.0000 34423.6030 -155747.5561 298.5393 -190171.1591 -155656.0208 298.2413 -193.1916 -161.1465 560538.5296 0.2474 0.2541 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2990000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2990000 WRITING COORDINATES TO RESTART FILE AT STEP 2990000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2990000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2991000 19.2468 -12.5002 116.269 -12.5006 -409.261 -77.0079 116.268 -77.008 7.3319 GPRESSURE: 2991000 16.7961 -13.53 77.8221 -117.688 -309.726 -44.3484 139.407 -134.119 16.5459 PRESSAVG: 2991000 30.7647 -11.309 29.8657 -11.309 18.1373 15.5677 29.8657 15.5677 -37.7612 GPRESSAVG: 2991000 30.7893 -11.0584 29.7357 -11.4202 18.156 15.8681 29.7953 15.6054 -37.9127 TIMING: 2991000 CPU: 7821.91, 0.00258441/step Wall: 7821.91, 0.00258441/step, 5.0317 hours remaining, 208.710938 MB of memory in use. ENERGY: 2991000 593.4125 1802.2047 1730.4658 89.7633 -212336.0904 18032.6232 0.0000 0.0000 34504.3748 -155583.2462 299.2398 -190087.6210 -155491.3144 298.7821 -127.5608 -92.1280 561652.6210 3.7136 3.6775 PRESSURE: 2992000 -108.486 -116.462 27.0584 -116.463 -35.4105 -121.828 27.0584 -121.829 35.7497 GPRESSURE: 2992000 -123.829 -71.7605 -40.1172 -48.3857 9.76934 -104.44 31.93 -129.915 106.258 PRESSAVG: 2992000 16.962 -21.3513 22.8239 -21.3513 1.60256 30.6705 22.8239 30.6705 -15.9263 GPRESSAVG: 2992000 16.6807 -21.5772 22.5009 -20.9776 1.82334 30.6393 23.224 30.6666 -15.9828 TIMING: 2992000 CPU: 7824.48, 0.00256866/step Wall: 7824.48, 0.00256866/step, 5.00033 hours remaining, 208.710938 MB of memory in use. ENERGY: 2992000 635.7317 1791.2995 1728.8251 105.6140 -212448.6138 18245.3767 0.0000 0.0000 34526.8331 -155414.9336 299.4346 -189941.7667 -155325.3151 298.8008 -36.0489 -2.6003 561165.9272 0.8794 0.8404 LDB: ============= START OF LOAD BALANCING ============== 7828.4 LDB: ============== END OF LOAD BALANCING =============== 7828.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7828.41 LDB: ============= START OF LOAD BALANCING ============== 7828.66 LDB: Largest compute 5840 load 0.021208 is 17.7% of average load 0.119708 LDB: Average compute 0.001345 is 1.1% of average load 0.119708 LDB: TIME 7828.67 LOAD: AVG 0.119708 MAX 0.166864 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.41 MB LDB: TIME 7828.67 LOAD: AVG 0.119708 MAX 0.166864 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.613 MB LDB: TIME 7828.67 LOAD: AVG 0.119708 MAX 0.166864 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.613 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7828.67 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7828.68 PRESSURE: 2993000 -216.779 34.2261 68.2164 34.2277 -125.335 -89.7036 68.217 -89.7053 -134.135 GPRESSURE: 2993000 -223.468 65.841 2.59438 30.7729 -83.8118 -116.127 -41.6981 -79.0314 -72.5159 PRESSAVG: 2993000 27.7041 -12.4773 -8.03049 -12.4773 0.367315 13.4191 -8.03046 13.4191 -7.26317 GPRESSAVG: 2993000 27.9248 -12.4882 -7.88082 -12.7154 0.404178 13.2086 -8.62865 13.5851 -7.41187 TIMING: 2993000 CPU: 7827.06, 0.00258462/step Wall: 7827.06, 0.00258462/step, 5.03068 hours remaining, 208.476562 MB of memory in use. ENERGY: 2993000 604.6668 1813.4985 1715.0268 107.1606 -212274.7224 18110.0432 0.0000 0.0000 34518.3688 -155405.9576 299.3612 -189924.3265 -155310.2990 299.2351 -158.7498 -126.5986 562803.3385 6.9361 6.9724 PRESSURE: 2994000 -268.809 -104.399 202.817 -104.398 -207.822 83.5288 202.816 83.5294 -197.597 GPRESSURE: 2994000 -262.535 -86.1276 239.32 -77.7586 -118.151 180.248 136.133 83.4593 -180.887 PRESSAVG: 2994000 -3.30718 -5.34965 14.1006 -5.34968 -4.57709 -7.941 14.1007 -7.94105 9.05885 GPRESSAVG: 2994000 -3.35488 -5.60999 14.3328 -5.20891 -4.58965 -7.89351 14.0541 -8.17606 9.06296 TIMING: 2994000 CPU: 7829.63, 0.00256548/step Wall: 7829.63, 0.00256548/step, 4.9927 hours remaining, 208.476562 MB of memory in use. ENERGY: 2994000 651.3309 1784.0928 1713.0590 105.5548 -212646.2581 18190.3196 0.0000 0.0000 34632.3987 -155569.5023 300.3501 -190201.9011 -155469.8809 298.7896 -224.7426 -187.1909 562077.2646 0.3915 0.3728 PRESSURE: 2995000 -3.83144 33.9134 -36.7657 33.9124 184.932 51.1221 -36.7648 51.1205 180.662 GPRESSURE: 2995000 87.3754 19.6326 50.1357 35.5009 178.531 4.55041 -49.3181 -9.72041 199.353 PRESSAVG: 2995000 -33.303 32.4166 18.115 32.4165 28.8927 -8.64074 18.115 -8.64076 10.9561 GPRESSAVG: 2995000 -33.4891 31.9856 18.1423 32.9327 28.9392 -8.98855 18.5134 -8.4543 11.0808 TIMING: 2995000 CPU: 7832.2, 0.00256909/step Wall: 7832.2, 0.00256909/step, 4.99903 hours remaining, 208.492188 MB of memory in use. ENERGY: 2995000 610.0680 1780.1974 1737.2257 96.7975 -212720.0713 18448.9343 0.0000 0.0000 34399.7816 -155647.0668 298.3327 -190046.8484 -155556.0076 299.3265 120.5877 155.0865 558976.7892 2.1819 2.1770 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2995000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 2995000 WRITING COORDINATES TO RESTART FILE AT STEP 2995000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2995000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2996000 -20.8586 168.407 27.7494 168.407 -354.104 34.0268 27.7502 34.0275 -259.485 GPRESSURE: 2996000 -5.78405 242.946 25.1006 168.247 -314.933 83.0528 92.0327 65.1355 -218.637 PRESSAVG: 2996000 -1.43711 -6.94192 9.52365 -6.94194 3.42161 -11.2189 9.52364 -11.2189 10.7045 GPRESSAVG: 2996000 -1.25803 -6.65591 9.31722 -7.28088 3.42521 -10.6281 9.51385 -11.3164 10.4615 TIMING: 2996000 CPU: 7834.88, 0.00267951/step Wall: 7834.88, 0.00267951/step, 5.21314 hours remaining, 208.492188 MB of memory in use. ENERGY: 2996000 623.8708 1810.5765 1719.5652 85.4270 -212153.7111 17826.4718 0.0000 0.0000 34608.4661 -155479.3337 300.1426 -190087.7998 -155386.3802 298.7215 -211.4826 -179.7847 561273.0020 4.2297 4.2096 LDB: ============= START OF LOAD BALANCING ============== 7838.8 LDB: ============== END OF LOAD BALANCING =============== 7838.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7838.8 LDB: ============= START OF LOAD BALANCING ============== 7839.06 LDB: Largest compute 5840 load 0.022367 is 18.7% of average load 0.119733 LDB: Average compute 0.001345 is 1.1% of average load 0.119733 LDB: TIME 7839.07 LOAD: AVG 0.119733 MAX 0.1624 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 211.305 MB LDB: TIME 7839.07 LOAD: AVG 0.119733 MAX 0.1624 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.508 MB LDB: TIME 7839.07 LOAD: AVG 0.119733 MAX 0.1624 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.508 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7839.07 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7839.07 PRESSURE: 2997000 -20.5044 53.9116 19.774 53.9129 -252.756 38.5712 19.7738 38.5712 37.0866 GPRESSURE: 2997000 -8.3102 108.548 18.9652 -0.179891 -210.22 -45.3609 64.5897 50.2562 92.6591 PRESSAVG: 2997000 45.3172 -6.33519 20.8827 -6.33515 -17.8748 -12.7848 20.8827 -12.7848 -10.0012 GPRESSAVG: 2997000 45.209 -5.9462 20.8236 -6.97876 -17.6841 -13.2934 21.0658 -12.3542 -9.9257 TIMING: 2997000 CPU: 7837.46, 0.00258013/step Wall: 7837.46, 0.00258013/step, 5.01908 hours remaining, 207.332031 MB of memory in use. ENERGY: 2997000 628.2938 1750.0988 1719.6138 107.1285 -212532.0341 18323.5153 0.0000 0.0000 34264.5780 -155738.8059 297.1602 -190003.3838 -155645.5136 298.5286 -78.7248 -41.9569 561636.0687 5.8137 5.8664 PRESSURE: 2998000 -116.456 86.4466 13.3836 86.4473 20.78 -70.9068 13.3829 -70.9057 7.61869 GPRESSURE: 2998000 -70.4891 12.9045 29.8344 137.728 43.7967 -12.1728 -36.366 -74.4038 34.2077 PRESSAVG: 2998000 45.8222 -8.47068 8.7487 -8.47072 5.22405 -1.21405 8.7487 -1.21403 -35.8477 GPRESSAVG: 2998000 45.7204 -8.59313 8.83785 -7.76004 5.15179 -1.30317 8.61881 -1.28189 -35.8391 TIMING: 2998000 CPU: 7840.02, 0.00256606/step Wall: 7840.02, 0.00256606/step, 4.99098 hours remaining, 207.332031 MB of memory in use. ENERGY: 2998000 609.5820 1803.1311 1722.1840 103.9869 -212597.2027 18235.4086 0.0000 0.0000 34640.2027 -155482.7074 300.4178 -190122.9101 -155391.8448 298.7992 -29.3523 2.5051 560747.5511 5.0662 5.0111 PRESSURE: 2999000 114.804 132.727 -41.1251 132.727 -124.828 -29.1204 -41.1263 -29.1206 137.121 GPRESSURE: 2999000 174.574 193.551 10.2422 27.1554 -78.7524 3.27366 -40.7512 27.6313 121.297 PRESSAVG: 2999000 18.1422 -3.61962 12.3886 -3.61962 -2.79172 7.89242 12.3885 7.89246 2.82876 GPRESSAVG: 2999000 18.4557 -3.71677 12.3715 -3.91869 -3.00474 7.50607 12.5561 8.48434 2.85085 TIMING: 2999000 CPU: 7842.59, 0.0025658/step Wall: 7842.59, 0.0025658/step, 4.98978 hours remaining, 207.332031 MB of memory in use. ENERGY: 2999000 602.9499 1801.2234 1727.5027 97.5179 -212637.8238 18452.9023 0.0000 0.0000 34397.4011 -155558.3266 298.3121 -189955.7278 -155469.4220 299.0047 42.3659 72.3730 563023.3573 6.0597 6.1006 PRESSURE: 3000000 29.8574 -53.7423 -115.124 -53.7425 -164.636 -89.2445 -115.124 -89.2444 130.242 GPRESSURE: 3000000 91.321 -86.6616 -107.461 -1.9249 -120.451 -90.3749 -90.0248 -56.7169 120.059 PRESSAVG: 3000000 -10.8856 29.0761 14.4701 29.0761 -17.8007 22.4353 14.4701 22.4353 13.2468 GPRESSAVG: 3000000 -11.1303 29.2019 14.7837 29.4053 -17.8689 22.5771 14.2274 22.3836 13.4383 TIMING: 3000000 CPU: 7845.16, 0.00257026/step Wall: 7845.16, 0.00257026/step, 4.99772 hours remaining, 207.332031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3000000 639.2897 1791.5614 1725.2574 102.1287 -212421.9784 18346.0195 0.0000 0.0000 34662.6281 -155155.0934 300.6123 -189817.7215 -155060.3759 299.6541 -1.5122 30.3096 560988.1809 -5.1465 -5.1870 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3000000 WRITING COORDINATES TO RESTART FILE AT STEP 3000000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3000000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 7849.16 LDB: ============== END OF LOAD BALANCING =============== 7849.16 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7849.16 LDB: ============= START OF LOAD BALANCING ============== 7849.42 LDB: Largest compute 5840 load 0.023225 is 19.4% of average load 0.119799 LDB: Average compute 0.001341 is 1.1% of average load 0.119799 LDB: TIME 7849.42 LOAD: AVG 0.119799 MAX 0.162133 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.711 MB LDB: TIME 7849.42 LOAD: AVG 0.119799 MAX 0.162133 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.711 MB LDB: TIME 7849.42 LOAD: AVG 0.119799 MAX 0.162133 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.711 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7849.42 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7849.43 PRESSURE: 3001000 75.9072 -153.221 -115.273 -153.222 30.6284 -258.607 -115.272 -258.608 101.827 GPRESSURE: 3001000 97.5299 -138.48 -74.8648 -135.223 112.845 -202.462 -137.634 -327.631 104.89 PRESSAVG: 3001000 -6.88093 0.13411 8.32743 0.134158 -0.849801 22.0875 8.32742 22.0875 15.5722 GPRESSAVG: 3001000 -6.97042 0.112696 8.33171 0.377816 -0.861069 22.4521 8.37176 21.7967 15.4319 TIMING: 3001000 CPU: 7847.82, 0.00265996/step Wall: 7847.82, 0.00265996/step, 5.1714 hours remaining, 205.851562 MB of memory in use. ENERGY: 3001000 611.5547 1795.6474 1717.5441 104.2057 -212149.1540 18244.6622 0.0000 0.0000 34656.7136 -155018.8264 300.5610 -189675.5400 -154929.6653 300.5526 69.4543 105.0882 561268.1047 2.6138 2.5335 PRESSURE: 3002000 -112.228 31.9267 -24.6574 31.9268 -255.435 58.6938 -24.6578 58.6933 -136.977 GPRESSURE: 3002000 -141.288 60.3887 -86.3875 -26.8375 -191.843 81.7203 18.1134 -24.1198 -82.1921 PRESSAVG: 3002000 10.0875 -4.41975 -9.26075 -4.41972 -8.53986 23.3576 -9.26074 23.3576 -11.8832 GPRESSAVG: 3002000 10.3138 -4.34747 -9.86023 -4.74553 -8.51302 23.1314 -9.3007 23.6549 -12.1415 TIMING: 3002000 CPU: 7850.39, 0.00257242/step Wall: 7850.39, 0.00257242/step, 5.0005 hours remaining, 205.851562 MB of memory in use. ENERGY: 3002000 589.8726 1802.2707 1712.4959 91.5328 -211827.7354 18053.1168 0.0000 0.0000 34367.1775 -155211.2690 298.0500 -189578.4466 -155115.4878 299.9047 -168.2131 -138.4410 562242.2903 -3.4452 -3.4469 PRESSURE: 3003000 101.821 -20.424 -24.9459 -20.4237 -101.095 9.2215 -24.9459 9.22163 -120.326 GPRESSURE: 3003000 93.0087 24.3237 26.5154 -28.3308 -64.264 -62.4733 -34.9277 80.5762 -49.1935 PRESSAVG: 3003000 -4.80957 -9.4071 -14.9674 -9.40707 -4.93941 16.6008 -14.9674 16.6008 -16.8753 GPRESSAVG: 3003000 -4.62098 -9.46939 -14.8735 -9.01118 -5.199 16.1557 -15.0217 17.0557 -16.7592 TIMING: 3003000 CPU: 7852.95, 0.00256177/step Wall: 7852.95, 0.00256177/step, 4.97908 hours remaining, 205.851562 MB of memory in use. ENERGY: 3003000 605.9926 1803.9326 1711.5681 93.5521 -212018.2265 18169.2260 0.0000 0.0000 34521.1798 -155112.7752 299.3856 -189633.9550 -155021.3817 300.3513 -39.8667 -6.8163 560727.5872 -8.8748 -8.8597 PRESSURE: 3004000 120.823 -80.7171 1.37314 -80.7166 -66.8547 115.391 1.37299 115.392 -26.3305 GPRESSURE: 3004000 213.622 -98.213 -40.4645 -121.788 -26.4541 145.1 92.046 110.098 -63.0689 PRESSAVG: 3004000 28.9359 -17.5739 42.3167 -17.5739 6.89664 -0.282942 42.3167 -0.282878 -15.7895 GPRESSAVG: 3004000 28.8654 -18.0611 42.6951 -17.659 6.94031 0.198454 42.3387 -0.773066 -15.7707 TIMING: 3004000 CPU: 7855.52, 0.00257109/step Wall: 7855.52, 0.00257109/step, 4.99648 hours remaining, 205.851562 MB of memory in use. ENERGY: 3004000 608.7154 1834.5690 1714.4689 96.1566 -212383.5925 18254.4624 0.0000 0.0000 34298.8287 -155576.3914 297.4572 -189875.2201 -155480.0870 299.2624 9.2125 41.3662 562462.2272 6.6810 6.6783 LDB: ============= START OF LOAD BALANCING ============== 7859.45 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 7859.45 LDB: =============== DONE WITH MIGRATION ================ 7859.45 LDB: ============= START OF LOAD BALANCING ============== 7859.71 LDB: Largest compute 5840 load 0.020669 is 17.3% of average load 0.119711 LDB: Average compute 0.001345 is 1.1% of average load 0.119711 LDB: TIME 7859.71 LOAD: AVG 0.119711 MAX 0.162757 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.668 MB LDB: TIME 7859.71 LOAD: AVG 0.119711 MAX 0.162757 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.91 MB LDB: TIME 7859.71 LOAD: AVG 0.119711 MAX 0.162757 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.91 MB LDB: ============== END OF LOAD BALANCING =============== 7859.72 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7859.72 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3005000 WRITING COORDINATES TO RESTART FILE AT STEP 3005000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3005000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3005000 18.4753 92.4681 -58.2947 92.4682 98.1118 -41.504 -58.2944 -41.5031 -141.643 GPRESSURE: 3005000 61.2859 25.6081 -64.5341 139.096 130.711 -16.0902 -130.489 -30.5628 -100.18 PRESSAVG: 3005000 -18.5925 -4.08265 -9.37809 -4.08265 26.87 10.7333 -9.3781 10.7333 14.3336 GPRESSAVG: 3005000 -18.4913 -3.37382 -9.12163 -4.84823 27.0144 10.9455 -9.17642 10.19 14.2616 TIMING: 3005000 CPU: 7858.13, 0.00260085/step Wall: 7858.13, 0.00260085/step, 5.0536 hours remaining, 208.269531 MB of memory in use. ENERGY: 3005000 635.6651 1790.9121 1712.3330 89.9013 -212384.6768 18270.3767 0.0000 0.0000 34384.8089 -155500.6798 298.2029 -189885.4887 -155405.7131 298.6745 -8.3521 30.6058 561637.6524 7.5371 7.5949 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3005000 PRESSURE: 3006000 -1.07127 -87.1117 -170.81 -87.1112 62.7928 135.659 -170.811 135.661 126.729 GPRESSURE: 3006000 16.7267 -115.85 -95.62 -88.281 99.6229 168.71 -234.728 75.4554 175.368 PRESSAVG: 3006000 28.2096 -5.67635 5.1187 -5.67637 3.74161 15.133 5.1187 15.133 -22.8308 GPRESSAVG: 3006000 28.0937 -5.86951 5.12506 -5.33386 3.61097 15.1053 5.09866 15.5968 -22.6793 TIMING: 3006000 CPU: 7860.71, 0.00257973/step Wall: 7860.71, 0.00257973/step, 5.01185 hours remaining, 208.269531 MB of memory in use. ENERGY: 3006000 599.8738 1752.5584 1696.9422 102.7028 -212593.8040 18418.7963 0.0000 0.0000 34676.4336 -155346.4970 300.7320 -190022.9306 -155253.6864 299.2977 62.8168 97.2393 561038.7281 3.0401 3.0084 PRESSURE: 3007000 74.5168 -26.3235 7.60788 -26.3226 -143.509 79.9352 7.60841 79.9339 153.801 GPRESSURE: 3007000 75.6718 8.0585 -24.5116 -28.4632 -74.0918 98.4982 -17.2161 6.5748 181.965 PRESSAVG: 3007000 -33.0438 24.4901 -23.6568 24.49 -31.0976 -3.64969 -23.6568 -3.64968 47.4324 GPRESSAVG: 3007000 -32.7867 24.2672 -24.0666 24.4617 -30.9985 -2.90595 -23.9857 -4.09877 47.1805 TIMING: 3007000 CPU: 7863.28, 0.00257607/step Wall: 7863.28, 0.00257607/step, 5.00402 hours remaining, 208.269531 MB of memory in use. ENERGY: 3007000 585.4846 1797.0410 1704.1831 109.6697 -212134.0610 18368.2330 0.0000 0.0000 34406.2643 -155163.1853 298.3890 -189569.4496 -155068.0072 299.5759 28.2697 61.1816 563202.0320 -5.5697 -5.5349 PRESSURE: 3008000 349.736 -25.964 -57.0059 -25.9652 -223.254 -85.5929 -57.0059 -85.5919 216.129 GPRESSURE: 3008000 362.37 -7.29753 -82.3318 -14.3924 -202.69 -78.6521 -69.4365 -89.9628 280.721 PRESSAVG: 3008000 5.74434 15.795 7.35616 15.795 22.5978 2.49542 7.35618 2.49547 -8.78273 GPRESSAVG: 3008000 5.95606 16.4205 7.24978 15.5158 22.4873 1.59423 7.47115 2.95802 -8.75878 TIMING: 3008000 CPU: 7865.86, 0.00257375/step Wall: 7865.86, 0.00257375/step, 4.99879 hours remaining, 208.269531 MB of memory in use. ENERGY: 3008000 613.4846 1801.4046 1700.0479 94.1062 -212654.4658 18521.6931 0.0000 0.0000 34544.6308 -155379.0985 299.5890 -189923.7293 -155292.2259 299.2726 114.2038 146.8000 561152.5708 6.5198 6.5615 LDB: ============= START OF LOAD BALANCING ============== 7869.78 LDB: ============== END OF LOAD BALANCING =============== 7869.78 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7869.78 LDB: ============= START OF LOAD BALANCING ============== 7870.04 LDB: Largest compute 5840 load 0.021793 is 18.2% of average load 0.119692 LDB: Average compute 0.001336 is 1.1% of average load 0.119692 LDB: TIME 7870.05 LOAD: AVG 0.119692 MAX 0.163023 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.574 MB LDB: TIME 7870.05 LOAD: AVG 0.119692 MAX 0.163023 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.594 MB LDB: TIME 7870.05 LOAD: AVG 0.119692 MAX 0.163023 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.594 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7870.05 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7870.05 PRESSURE: 3009000 -74.5757 18.2467 102.529 18.2472 -84.9405 88.0499 102.53 88.0502 157.508 GPRESSURE: 3009000 -55.6783 140.987 117.385 -5.4948 -0.101138 135.536 145.548 36.7787 164.339 PRESSAVG: 3009000 20.8469 20.3378 -6.35365 20.3378 -8.2295 34.0105 -6.35363 34.0105 -27.4595 GPRESSAVG: 3009000 21.0759 20.4175 -6.4512 20.484 -8.29577 34.1322 -6.29522 33.5492 -27.5068 TIMING: 3009000 CPU: 7868.44, 0.00258573/step Wall: 7868.44, 0.00258573/step, 5.02134 hours remaining, 208.261719 MB of memory in use. ENERGY: 3009000 594.6333 1767.0288 1719.1096 101.4633 -212478.4494 18308.6208 0.0000 0.0000 34423.2763 -155564.3173 298.5365 -189987.5936 -155467.3366 298.7564 -0.6695 36.1864 562612.9194 -4.9474 -4.9089 PRESSURE: 3010000 12.697 33.5927 22.9683 33.5938 -11.4048 44.5169 22.969 44.5194 144.207 GPRESSURE: 3010000 35.7469 45.7453 42.0378 11.4086 -2.91622 42.6038 -34.6554 155.945 209.08 PRESSAVG: 3010000 -11.4079 2.56577 -2.90574 2.5658 -15.7085 43.8631 -2.90574 43.8631 22.5009 GPRESSAVG: 3010000 -11.4132 2.40682 -3.05621 3.03833 -15.7324 44.1024 -3.12526 44.1096 22.6364 TIMING: 3010000 CPU: 7871.01, 0.00256391/step Wall: 7871.01, 0.00256391/step, 4.97826 hours remaining, 208.906250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3010000 628.1808 1768.5798 1755.9579 99.9217 -212502.3834 18226.6484 0.0000 0.0000 34510.4160 -155512.6789 299.2922 -190023.0949 -155422.9229 299.1890 48.4998 80.6370 561785.3178 -1.5385 -1.5031 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3010000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3010000 WRITING COORDINATES TO RESTART FILE AT STEP 3010000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3010000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3011000 20.2943 -153.853 -70.3803 -153.852 -107.906 146.039 -70.3815 146.039 -220.425 GPRESSURE: 3011000 35.8207 -209.81 -114.549 -45.2096 -81.5774 166.034 -16.5841 160.202 -177.238 PRESSAVG: 3011000 -4.6418 -29.6123 16.2143 -29.6123 -13.2007 19.4103 16.2142 19.4103 16.8804 GPRESSAVG: 3011000 -4.76747 -29.8372 16.3508 -29.5384 -13.354 18.9593 16.3407 19.3628 16.9299 TIMING: 3011000 CPU: 7873.69, 0.002684/step Wall: 7873.69, 0.002684/step, 5.21069 hours remaining, 208.906250 MB of memory in use. ENERGY: 3011000 601.7797 1801.3112 1680.8447 102.4202 -212150.0919 18021.4170 0.0000 0.0000 34580.1480 -155362.1710 299.8970 -189942.3191 -155263.1005 299.0551 -102.6789 -74.3314 563648.0671 -0.3207 -0.3972 PRESSURE: 3012000 -367.547 -152.444 -221.291 -152.444 -63.8267 -66.1973 -221.292 -66.1987 40.1503 GPRESSURE: 3012000 -344.622 -153.124 -203.275 -119.688 -33.3312 -62.708 -169.781 -103.3 87.5172 PRESSAVG: 3012000 -6.35917 23.7105 -9.15294 23.7105 15.1216 -17.4129 -9.15294 -17.4129 8.18402 GPRESSAVG: 3012000 -6.20039 24.1421 -8.81126 23.2444 15.0802 -17.5831 -8.96338 -17.0712 8.0156 TIMING: 3012000 CPU: 7876.25, 0.00256485/step Wall: 7876.25, 0.00256485/step, 4.97866 hours remaining, 208.906250 MB of memory in use. ENERGY: 3012000 617.5428 1798.1304 1705.0354 101.4325 -212388.5048 18123.2514 0.0000 0.0000 34446.1938 -155596.9187 298.7353 -190043.1124 -155507.7315 298.4003 -130.4077 -96.8120 561279.1779 5.6488 5.6318 LDB: ============= START OF LOAD BALANCING ============== 7880.18 LDB: ============== END OF LOAD BALANCING =============== 7880.18 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7880.18 LDB: ============= START OF LOAD BALANCING ============== 7880.44 LDB: Largest compute 5840 load 0.021769 is 18.2% of average load 0.119748 LDB: Average compute 0.001343 is 1.1% of average load 0.119748 LDB: TIME 7880.44 LOAD: AVG 0.119748 MAX 0.164017 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.543 MB LDB: TIME 7880.44 LOAD: AVG 0.119748 MAX 0.164017 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.543 MB LDB: TIME 7880.44 LOAD: AVG 0.119748 MAX 0.164017 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.543 MB LDB: ============== END OF LOAD BALANCING =============== 7880.44 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7880.45 PRESSURE: 3013000 106.274 -149.788 140.396 -149.789 160.893 33.5674 140.396 33.5679 121.765 GPRESSURE: 3013000 129.069 -93.0816 103.067 -196.759 265.941 -24.4328 69.4606 68.9283 95.8733 PRESSAVG: 3013000 -4.8425 14.7082 -24.2352 14.7082 -2.80192 0.574549 -24.2352 0.574566 -1.15532 GPRESSAVG: 3013000 -4.92573 14.5019 -24.0935 14.8491 -2.71038 1.096 -24.427 0.792005 -1.04056 TIMING: 3013000 CPU: 7878.84, 0.00258346/step Wall: 7878.84, 0.00258346/step, 5.01407 hours remaining, 208.156250 MB of memory in use. ENERGY: 3013000 598.8048 1789.7905 1707.4652 116.4134 -212673.9733 18456.0100 0.0000 0.0000 34575.9915 -155429.4978 299.8609 -190005.4893 -155341.5834 298.3731 129.6440 163.6278 559508.9150 -2.9332 -2.8922 PRESSURE: 3014000 -134.827 127.798 148.079 127.797 -136.788 -145.112 148.08 -145.114 -48.3849 GPRESSURE: 3014000 -53.0081 143.3 57.9186 108.188 -118.346 -195.76 171.659 -100.803 -44.9754 PRESSAVG: 3014000 12.9175 4.53632 -12.5686 4.53632 19.8423 -18.5554 -12.5686 -18.5554 -10.3859 GPRESSAVG: 3014000 13.1444 4.635 -12.5539 4.36353 19.5555 -18.5778 -12.3618 -18.6337 -10.3869 TIMING: 3014000 CPU: 7881.4, 0.00256181/step Wall: 7881.4, 0.00256181/step, 4.97134 hours remaining, 208.359375 MB of memory in use. ENERGY: 3014000 573.6040 1769.4438 1713.0332 100.4618 -211929.6824 18005.1003 0.0000 0.0000 34663.2898 -155104.7495 300.6180 -189768.0393 -155008.6719 299.6034 -106.6665 -72.1099 562074.8604 7.4580 7.4377 PRESSURE: 3015000 -4.57839 -204.925 -42.9711 -204.925 -79.2798 94.9241 -42.9717 94.9251 -105.802 GPRESSURE: 3015000 17.6743 -90.647 -32.6127 -154.302 -56.1842 95.6705 12.9443 67.3805 -64.1091 PRESSAVG: 3015000 -22.1273 -7.88621 -6.36986 -7.88618 18.417 18.8787 -6.36986 18.8788 10.2465 GPRESSAVG: 3015000 -22.136 -8.21622 -6.68585 -7.70055 18.2182 18.6721 -6.08966 18.6475 10.4545 TIMING: 3015000 CPU: 7883.97, 0.00256885/step Wall: 7883.97, 0.00256885/step, 4.98427 hours remaining, 208.359375 MB of memory in use. ENERGY: 3015000 642.7445 1788.1792 1701.2691 107.6313 -211955.3599 18096.0228 0.0000 0.0000 34760.8866 -154858.6265 301.4644 -189619.5131 -154766.9024 300.2349 -63.2201 -34.2064 563717.6372 2.1787 2.1789 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3015000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3015000 WRITING COORDINATES TO RESTART FILE AT STEP 3015000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3015000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3016000 -25.9278 -93.2855 95.8716 -93.2856 -182.465 -79.7357 95.8722 -79.7364 -181.96 GPRESSURE: 3016000 38.5 -86.4037 73.8538 -176.465 -164.682 -141.172 20.9083 -82.9455 -161.301 PRESSAVG: 3016000 3.76642 22.8987 -1.937 22.8987 5.56682 -17.6042 -1.937 -17.6041 7.31849 GPRESSAVG: 3016000 3.70392 23.173 -1.73544 23.1105 5.84411 -17.6658 -1.78363 -17.4821 7.07857 TIMING: 3016000 CPU: 7886.56, 0.00259181/step Wall: 7886.56, 0.00259181/step, 5.02811 hours remaining, 208.359375 MB of memory in use. ENERGY: 3016000 584.1614 1731.9275 1713.8465 107.5763 -211664.0348 17878.3745 0.0000 0.0000 34748.0682 -154900.0805 301.3533 -189648.1487 -154808.3099 300.8360 -130.1177 -95.8276 563205.5493 5.5506 5.5422 LDB: ============= START OF LOAD BALANCING ============== 7890.49 LDB: ============== END OF LOAD BALANCING =============== 7890.49 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7890.49 LDB: ============= START OF LOAD BALANCING ============== 7890.75 LDB: Largest compute 5840 load 0.022372 is 18.7% of average load 0.119697 LDB: Average compute 0.001335 is 1.1% of average load 0.119697 LDB: TIME 7890.75 LOAD: AVG 0.119697 MAX 0.165017 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.926 MB LDB: TIME 7890.75 LOAD: AVG 0.119697 MAX 0.165017 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.066 MB LDB: TIME 7890.75 LOAD: AVG 0.119697 MAX 0.165017 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.066 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7890.75 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7890.76 PRESSURE: 3017000 47.5166 -4.76809 -76.2205 -4.76796 223.704 157.793 -76.2206 157.793 177.125 GPRESSURE: 3017000 111.268 -21.6451 -76.193 -17.096 248.784 171.894 -59.6621 115.199 173.922 PRESSAVG: 3017000 -34.4525 18.1338 -29.8594 18.1338 3.5351 -2.58033 -29.8594 -2.58033 26.2633 GPRESSAVG: 3017000 -34.6499 17.8587 -30.0117 18.0235 3.58966 -2.48097 -30.0631 -3.04639 26.2192 TIMING: 3017000 CPU: 7889.15, 0.00258528/step Wall: 7889.15, 0.00258528/step, 5.01473 hours remaining, 208.269531 MB of memory in use. ENERGY: 3017000 594.6701 1739.4775 1731.5380 114.7088 -212206.5460 18387.6791 0.0000 0.0000 34460.4413 -155178.0313 298.8588 -189638.4726 -155087.1740 299.8819 149.4485 177.9914 562518.8936 -1.5514 -1.6137 PRESSURE: 3018000 -150.165 90.9392 -79.8031 90.9391 -92.6304 125.056 -79.8045 125.057 -16.7685 GPRESSURE: 3018000 -104.703 103.933 -36.6734 62.8176 -91.7461 163.561 -109.258 132.142 24.7673 PRESSAVG: 3018000 -35.0321 -5.77551 -13.1352 -5.77551 18.0199 -14.912 -13.1351 -14.912 7.32658 GPRESSAVG: 3018000 -34.9296 -5.64997 -12.8925 -5.94414 18.0854 -15.2155 -13.1497 -14.3713 7.27783 TIMING: 3018000 CPU: 7891.71, 0.00256833/step Wall: 7891.71, 0.00256833/step, 4.98114 hours remaining, 208.410156 MB of memory in use. ENERGY: 3018000 600.8617 1796.7386 1726.2764 91.5608 -212027.6422 18034.9730 0.0000 0.0000 34798.0866 -154979.1451 301.7871 -189777.2317 -154885.4072 300.1028 -86.5212 -57.2271 562640.1703 -3.2285 -3.1888 PRESSURE: 3019000 -82.588 -115.001 -47.561 -115.001 1.97912 64.6806 -47.5628 64.6797 10.8058 GPRESSURE: 3019000 -15.7553 -95.4071 -92.5355 -128.305 34.8958 104.701 36.1455 -79.1579 0.987167 PRESSAVG: 3019000 4.02146 14.5872 18.2962 14.5872 -16.7641 -28.2192 18.2963 -28.2192 10.1376 GPRESSAVG: 3019000 4.44238 14.1757 18.3081 14.4119 -17.0117 -27.8502 18.1623 -28.4571 10.1913 TIMING: 3019000 CPU: 7894.29, 0.00257441/step Wall: 7894.29, 0.00257441/step, 4.99222 hours remaining, 208.410156 MB of memory in use. ENERGY: 3019000 562.6250 1740.5655 1739.5489 130.3928 -211927.0268 18126.1430 0.0000 0.0000 34618.2099 -155009.5417 300.2271 -189627.7516 -154920.8655 300.4158 -23.2677 6.7092 563247.1436 -0.8684 -0.7927 PRESSURE: 3020000 -469.819 1.27948 -25.4221 1.27801 -40.5227 -58.611 -25.4219 -58.6109 -81.2934 GPRESSURE: 3020000 -461.708 24.4476 -60.7922 -55.6235 -66.7893 -77.9141 0.404047 -25.9193 35.2321 PRESSAVG: 3020000 1.8657 17.3743 -6.03811 17.3743 32.4818 -27.396 -6.0381 -27.396 -31.3493 GPRESSAVG: 3020000 1.64701 17.2492 -6.48379 18.0448 32.4664 -27.399 -5.76693 -27.5029 -31.3974 TIMING: 3020000 CPU: 7896.86, 0.00257198/step Wall: 7896.86, 0.00257198/step, 4.98679 hours remaining, 208.410156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3020000 626.2309 1841.5052 1703.7049 91.6277 -212129.1407 18006.7693 0.0000 0.0000 34725.8538 -155133.4489 301.1606 -189859.3027 -155041.5695 299.7571 -197.2116 -164.4219 562571.8847 0.9994 0.9053 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3020000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3020000 WRITING COORDINATES TO RESTART FILE AT STEP 3020000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3020000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 7900.81 LDB: ============== END OF LOAD BALANCING =============== 7900.81 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7900.81 LDB: ============= START OF LOAD BALANCING ============== 7901.07 LDB: Largest compute 5840 load 0.023393 is 19.5% of average load 0.119722 LDB: Average compute 0.001344 is 1.1% of average load 0.119722 LDB: TIME 7901.07 LOAD: AVG 0.119722 MAX 0.165628 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.297 MB LDB: TIME 7901.07 LOAD: AVG 0.119722 MAX 0.165628 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.375 MB LDB: TIME 7901.07 LOAD: AVG 0.119722 MAX 0.165628 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.375 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7901.07 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7901.08 PRESSURE: 3021000 262.22 -80.7981 -120.411 -80.7987 219.847 15.9741 -120.411 15.9727 173.187 GPRESSURE: 3021000 268.177 -49.1312 -168.197 -69.3107 262.515 35.6037 -70.3168 1.98396 211.557 PRESSAVG: 3021000 3.28558 -19.3115 -15.7478 -19.3115 32.6265 26.0113 -15.7478 26.0113 -31.422 GPRESSAVG: 3021000 2.83644 -18.7911 -15.862 -20.066 32.9991 25.1936 -15.5355 26.4564 -31.2622 TIMING: 3021000 CPU: 7899.47, 0.00260812/step Wall: 7899.47, 0.00260812/step, 5.05612 hours remaining, 207.039062 MB of memory in use. ENERGY: 3021000 611.7078 1819.2147 1723.1901 113.9843 -212889.6913 18651.1800 0.0000 0.0000 34775.4211 -155194.9932 301.5905 -189970.4144 -155103.3070 300.1795 218.4181 247.4166 561250.6815 1.4967 1.5244 PRESSURE: 3022000 75.7378 123.101 140.491 123.1 15.5815 48.3395 140.492 48.3391 -3.48017 GPRESSURE: 3022000 67.5735 81.2427 95.6773 84.6936 67.8748 74.2766 193.741 71.945 40.9186 PRESSAVG: 3022000 28.5583 -13.0443 -6.27557 -13.0443 1.15419 -28.2926 -6.27555 -28.2926 -19.6452 GPRESSAVG: 3022000 28.6538 -13.1879 -6.23111 -12.7718 1.07837 -28.3915 -6.44066 -27.7983 -19.6072 TIMING: 3022000 CPU: 7902.04, 0.00257/step Wall: 7902.04, 0.00257/step, 4.98152 hours remaining, 207.242188 MB of memory in use. ENERGY: 3022000 571.0171 1843.5843 1701.7733 97.6414 -212078.6793 18091.6042 0.0000 0.0000 34405.7286 -155367.3304 298.3843 -189773.0590 -155278.1530 299.4864 29.2797 58.7890 560401.6059 3.3558 3.3750 PRESSURE: 3023000 107.113 64.2981 139.617 64.2977 -303.325 18.5251 139.616 18.5261 68.8377 GPRESSURE: 3023000 163.814 35.7132 91.8864 79.1358 -279.423 79.0001 117.969 47.4706 101.816 PRESSAVG: 3023000 9.56717 16.9299 -28.392 16.9299 10.5336 7.40534 -28.392 7.40535 -21.4512 GPRESSAVG: 3023000 9.41947 17.123 -28.4904 16.2657 10.1671 7.96825 -28.3675 6.98881 -21.356 TIMING: 3023000 CPU: 7904.6, 0.00256478/step Wall: 7904.6, 0.00256478/step, 4.97068 hours remaining, 207.242188 MB of memory in use. ENERGY: 3023000 597.3023 1813.0978 1707.1013 97.2808 -212376.2461 18310.1022 0.0000 0.0000 34594.0546 -155257.3072 300.0176 -189851.3618 -155159.3009 299.2991 -42.4582 -4.5976 562489.8058 -0.4501 -0.5898 PRESSURE: 3024000 20.3997 106.663 -68.026 106.663 -37.947 -18.8435 -68.0256 -18.8418 -322.74 GPRESSURE: 3024000 58.1213 113.382 -144.332 76.3493 -20.0915 -44.0886 -66.7923 -53.9167 -278.275 PRESSAVG: 3024000 1.18146 -21.3686 -5.63922 -21.3685 22.2581 -10.6046 -5.63921 -10.6046 -10.8068 GPRESSAVG: 3024000 1.25612 -21.7801 -5.80915 -20.5294 22.2675 -10.8281 -5.10241 -10.8374 -11.099 TIMING: 3024000 CPU: 7907.18, 0.00257348/step Wall: 7907.18, 0.00257348/step, 4.98684 hours remaining, 207.242188 MB of memory in use. ENERGY: 3024000 607.9067 1825.6179 1718.2904 98.1812 -212353.3747 18017.0243 0.0000 0.0000 34579.6702 -155506.6840 299.8928 -190086.3542 -155404.5275 299.4495 -113.4290 -80.0817 560715.2245 4.2109 4.1415 LDB: ============= START OF LOAD BALANCING ============== 7911.1 LDB: ============== END OF LOAD BALANCING =============== 7911.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7911.1 LDB: ============= START OF LOAD BALANCING ============== 7911.36 LDB: Largest compute 5840 load 0.019855 is 16.6% of average load 0.119720 LDB: Average compute 0.001345 is 1.1% of average load 0.119720 LDB: TIME 7911.37 LOAD: AVG 0.11972 MAX 0.162816 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.789 MB LDB: TIME 7911.37 LOAD: AVG 0.11972 MAX 0.162816 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.996 MB LDB: TIME 7911.37 LOAD: AVG 0.11972 MAX 0.162816 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.996 MB LDB: ============== END OF LOAD BALANCING =============== 7911.37 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7911.37 PRESSURE: 3025000 42.6493 38.2411 -38.8631 38.2403 -31.7289 -9.64563 -38.863 -9.64587 -26.2323 GPRESSURE: 3025000 33.7261 57.5882 -104.721 -68.6469 -42.3833 23.1198 -36.036 -141.666 96.7109 PRESSAVG: 3025000 1.71996 -18.6778 -24.6913 -18.6778 1.97878 19.1652 -24.6914 19.1651 -7.725 GPRESSAVG: 3025000 1.67639 -18.2709 -24.5199 -19.1433 1.70544 19.1185 -24.8867 18.979 -7.55398 TIMING: 3025000 CPU: 7909.77, 0.00258922/step Wall: 7909.77, 0.00258922/step, 5.01661 hours remaining, 206.671875 MB of memory in use. ENERGY: 3025000 600.2527 1789.6586 1736.0300 106.1528 -212521.6037 18266.5871 0.0000 0.0000 34449.8059 -155573.1166 298.7666 -190022.9225 -155474.5491 298.4997 -5.1040 29.3512 561934.4832 -1.3421 -1.3907 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3025000 WRITING VELOCITIES TO RESTART FILE AT STEP 3025000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3025000 WRITING COORDINATES TO RESTART FILE AT STEP 3025000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3026000 -279.869 49.2895 25.9524 49.29 -180.542 -77.5342 25.9521 -77.5345 -205.77 GPRESSURE: 3026000 -238.358 119.534 -50.9082 46.9646 -176.794 18.2459 79.0672 -80.7039 -154.005 PRESSAVG: 3026000 -19.5668 -13.6501 -10.2503 -13.6501 26.7519 -0.106803 -10.2503 -0.106805 1.43908 GPRESSAVG: 3026000 -19.6311 -13.7164 -10.2172 -13.4428 26.7698 0.152545 -10.4151 -0.274994 1.2953 TIMING: 3026000 CPU: 7916.39, 0.00662707/step Wall: 7916.39, 0.00662707/step, 12.8381 hours remaining, 206.671875 MB of memory in use. ENERGY: 3026000 599.2840 1807.4530 1718.3676 99.9396 -211620.7756 17698.5530 0.0000 0.0000 34715.3885 -154981.7898 301.0699 -189697.1783 -154895.2951 299.2323 -222.0602 -189.7190 563331.0860 2.8747 2.8113 PRESSURE: 3027000 -35.5214 175.499 105.001 175.499 79.6817 -86.1805 105.001 -86.1793 226.724 GPRESSURE: 3027000 -50.8943 160.211 132.026 134.21 77.8907 -81.6155 71.5752 -88.8144 339.975 PRESSAVG: 3027000 8.86207 1.26766 26.9505 1.26766 1.42904 -9.44536 26.9505 -9.44533 -1.57287 GPRESSAVG: 3027000 8.68236 1.33217 27.4045 0.966003 1.43721 -9.36433 26.7331 -9.46391 -1.3963 TIMING: 3027000 CPU: 7918.96, 0.00256987/step Wall: 7918.96, 0.00256987/step, 4.97769 hours remaining, 206.898438 MB of memory in use. ENERGY: 3027000 606.3452 1789.4655 1712.8164 100.6010 -212619.5226 18434.1175 0.0000 0.0000 34626.7126 -155349.4644 300.3008 -189976.1770 -155258.9172 300.1882 90.2949 122.3237 561009.1676 2.9061 2.9078 PRESSURE: 3028000 -39.5929 25.8219 -92.359 25.822 -252.618 141.807 -92.3579 141.806 24.0614 GPRESSURE: 3028000 -7.06044 95.8293 -108.043 8.38854 -166.545 150.192 -125.797 91.5517 -3.06283 PRESSAVG: 3028000 -35.8586 10.1873 8.25093 10.1874 -2.03291 7.29775 8.25092 7.29772 34.0548 GPRESSAVG: 3028000 -35.8555 10.3682 8.55043 10.3921 -2.08166 6.96634 7.68462 7.72622 34.2941 TIMING: 3028000 CPU: 7921.53, 0.00256869/step Wall: 7921.53, 0.00256869/step, 4.97469 hours remaining, 206.898438 MB of memory in use. ENERGY: 3028000 555.0125 1798.1522 1716.2279 108.5851 -212630.1690 18099.4717 0.0000 0.0000 34401.5175 -155951.2021 298.3478 -190352.7196 -155859.2888 298.2449 -89.3833 -58.8893 561807.9053 -1.2789 -1.2143 LDB: ============= START OF LOAD BALANCING ============== 7925.46 LDB: ============== END OF LOAD BALANCING =============== 7925.46 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7925.46 LDB: ============= START OF LOAD BALANCING ============== 7925.71 LDB: Largest compute 5840 load 0.020552 is 17.2% of average load 0.119666 LDB: Average compute 0.001344 is 1.1% of average load 0.119666 LDB: TIME 7925.72 LOAD: AVG 0.119666 MAX 0.16739 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.879 MB LDB: TIME 7925.72 LOAD: AVG 0.119666 MAX 0.16739 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.879 MB LDB: TIME 7925.72 LOAD: AVG 0.119666 MAX 0.16739 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.879 MB LDB: ============== END OF LOAD BALANCING =============== 7925.72 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7925.72 PRESSURE: 3029000 149.149 42.4341 -113.52 42.4345 -41.7134 -2.15744 -113.521 -2.15801 -283.293 GPRESSURE: 3029000 141.129 54.2162 3.02159 42.4257 -23.06 42.7493 -210.412 -59.5683 -180.847 PRESSAVG: 3029000 0.451473 -26.2528 13.0267 -26.2527 16.8675 21.5344 13.0267 21.5344 0.99216 GPRESSAVG: 3029000 0.146437 -26.7274 12.649 -26.114 17.2906 21.6745 13.146 21.0675 0.612979 TIMING: 3029000 CPU: 7924.11, 0.0025809/step Wall: 7924.11, 0.0025809/step, 4.99763 hours remaining, 207.511719 MB of memory in use. ENERGY: 3029000 585.2506 1774.9950 1724.8111 100.1775 -212746.5052 18351.4748 0.0000 0.0000 34487.9254 -155721.8710 299.0972 -190209.7963 -155630.4366 298.0452 -58.6193 -20.9262 561330.7115 6.1037 6.0167 PRESSURE: 3030000 -10.1488 -121.455 -157.412 -121.454 -152.191 -112.805 -157.412 -112.804 -8.49945 GPRESSURE: 3030000 21.0592 -112.971 -136.11 -156.504 -128.757 -35.5833 -202.145 -167.326 31.4204 PRESSAVG: 3030000 2.80502 -16.2286 -5.26441 -16.2286 8.77142 -4.4826 -5.26441 -4.48261 -5.18832 GPRESSAVG: 3030000 3.24701 -16.2393 -5.4148 -16.4812 8.47893 -4.25688 -5.08992 -4.63002 -5.37206 TIMING: 3030000 CPU: 7926.69, 0.00257555/step Wall: 7926.69, 0.00257555/step, 4.98654 hours remaining, 207.753906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3030000 583.2212 1779.0254 1708.5391 99.4697 -212806.3181 18316.6478 0.0000 0.0000 34263.2320 -156056.1829 297.1485 -190319.4149 -155962.6410 297.9004 -56.9465 -25.4257 560333.7197 2.1294 2.1180 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3030000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3030000 WRITING COORDINATES TO RESTART FILE AT STEP 3030000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3030000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3031000 -226.101 -192.942 -156.109 -192.94 -303.914 -15.1658 -156.107 -15.1669 34.9039 GPRESSURE: 3031000 -184.874 -219.917 -175.349 -131.222 -279.813 -13.2803 -186.523 0.264086 57.3659 PRESSAVG: 3031000 12.5655 -0.253264 -19.2077 -0.253248 -11.5722 -20.4747 -19.2077 -20.4746 3.36077 GPRESSAVG: 3031000 12.3895 -0.0206717 -19.2975 0.297812 -11.4961 -20.6784 -19.2661 -20.1904 3.41135 TIMING: 3031000 CPU: 7929.27, 0.00257838/step Wall: 7929.27, 0.00257838/step, 4.99131 hours remaining, 207.753906 MB of memory in use. ENERGY: 3031000 613.7502 1758.0534 1706.7371 98.2865 -212242.9132 18029.5196 0.0000 0.0000 34231.8114 -155804.7549 296.8760 -190036.5664 -155709.4602 298.3294 -165.0370 -135.7736 561666.4087 1.4514 1.4349 PRESSURE: 3032000 -179.178 -15.7585 4.69961 -15.7585 -111.46 59.3065 4.69889 59.3069 -184.61 GPRESSURE: 3032000 -121.188 50.5687 20.2304 5.42965 -97.6838 77.2951 -5.54487 67.6192 -177.519 PRESSAVG: 3032000 -5.32475 8.05555 -1.95101 8.05556 -1.10685 -0.635162 -1.951 -0.635174 12.8304 GPRESSAVG: 3032000 -5.36126 8.11066 -1.61642 7.78969 -1.12114 -0.879797 -1.96793 -0.426592 12.9651 TIMING: 3032000 CPU: 7931.82, 0.00255874/step Wall: 7931.82, 0.00255874/step, 4.95258 hours remaining, 207.753906 MB of memory in use. ENERGY: 3032000 588.4344 1783.8727 1714.1714 103.7417 -212051.7851 17948.5397 0.0000 0.0000 34561.1577 -155351.8673 299.7323 -189913.0251 -155262.0120 298.3744 -158.4160 -132.1304 561693.5727 2.1329 2.1609 LDB: ============= START OF LOAD BALANCING ============== 7935.75 LDB: ============== END OF LOAD BALANCING =============== 7935.75 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7935.75 LDB: ============= START OF LOAD BALANCING ============== 7936.01 LDB: Largest compute 5840 load 0.019224 is 16.1% of average load 0.119687 LDB: Average compute 0.001342 is 1.1% of average load 0.119687 LDB: TIME 7936.01 LOAD: AVG 0.119687 MAX 0.164477 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.211 MB LDB: TIME 7936.01 LOAD: AVG 0.119687 MAX 0.164477 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.344 MB LDB: TIME 7936.01 LOAD: AVG 0.119687 MAX 0.164477 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.344 MB LDB: ============== END OF LOAD BALANCING =============== 7936.01 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7936.02 PRESSURE: 3033000 17.6504 -142.124 -38.149 -142.122 -80.4193 -59.9654 -38.1489 -59.9672 14.41 GPRESSURE: 3033000 8.62926 -161.106 -15.3736 -144.435 29.5801 -61.9582 -125.341 -145.902 -0.998427 PRESSAVG: 3033000 36.6687 -2.87967 19.9349 -2.87968 -4.28659 -9.98771 19.935 -9.98776 -24.4225 GPRESSAVG: 3033000 36.7169 -2.55675 19.8368 -2.90252 -4.45721 -9.77565 20.0738 -10.053 -24.402 TIMING: 3033000 CPU: 7934.4, 0.00257573/step Wall: 7934.4, 0.00257573/step, 4.98475 hours remaining, 208.273438 MB of memory in use. ENERGY: 3033000 590.3934 1847.2484 1688.0971 101.1323 -212240.8386 18047.6951 0.0000 0.0000 34391.3638 -155574.9085 298.2597 -189966.2723 -155481.1107 298.6475 -16.1196 12.4036 561492.0903 2.6532 2.6192 PRESSURE: 3034000 -61.5863 -133.887 -12.4283 -133.888 23.9735 11.1583 -12.4284 11.158 34.584 GPRESSURE: 3034000 -22.9091 -177.904 33.1283 -116.278 80.4411 11.5766 0.896896 63.9286 32.9868 PRESSAVG: 3034000 -8.09487 15.1127 23.7998 15.1127 11.1934 4.90075 23.7998 4.90073 -9.83682 GPRESSAVG: 3034000 -8.04855 14.8998 23.623 15.0144 11.4228 4.45334 24.0893 5.43292 -10.0068 TIMING: 3034000 CPU: 7936.96, 0.00255741/step Wall: 7936.96, 0.00255741/step, 4.94859 hours remaining, 208.273438 MB of memory in use. ENERGY: 3034000 589.1600 1789.7971 1697.3048 116.4721 -212078.9754 18076.7420 0.0000 0.0000 34640.3602 -155169.1392 300.4192 -189809.4994 -155075.3731 298.7022 -1.0096 30.1729 560287.6690 -2.2461 -2.2109 PRESSURE: 3035000 93.8292 -61.763 66.3001 -61.7638 -68.9626 -52.7488 66.3001 -52.7502 83.5813 GPRESSURE: 3035000 132.154 -22.6044 48.512 -33.7719 -23.6189 -145.804 112.625 -3.85107 109.049 PRESSAVG: 3035000 -7.19749 5.08877 11.7638 5.08875 1.08047 -15.878 11.7638 -15.8779 14.9144 GPRESSAVG: 3035000 -7.11295 5.06973 11.2174 4.60177 1.05612 -15.6005 11.5164 -16.1725 14.7349 TIMING: 3035000 CPU: 7939.52, 0.0025598/step Wall: 7939.52, 0.00255981/step, 4.95251 hours remaining, 208.285156 MB of memory in use. ENERGY: 3035000 587.0738 1772.2422 1718.3639 100.2944 -211922.4607 18112.8072 0.0000 0.0000 34431.2335 -155200.4458 298.6055 -189631.6792 -155106.1166 299.4595 36.1493 72.5280 561277.1655 2.9325 2.8927 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3035000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3035000 WRITING COORDINATES TO RESTART FILE AT STEP 3035000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3035000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3036000 -145.991 -26.7719 -60.0174 -26.7719 80.3635 58.6125 -60.0177 58.6119 -23.3044 GPRESSURE: 3036000 -132.56 -98.0004 -109.243 20.9033 126.092 68.6391 -25.1687 94.4177 10.294 PRESSAVG: 3036000 29.2328 19.7124 9.87413 19.7124 -6.91695 8.50889 9.87418 8.50887 -27.0325 GPRESSAVG: 3036000 29.099 19.7857 10.8587 20.0596 -7.00728 8.89941 9.76003 8.36176 -26.8812 TIMING: 3036000 CPU: 7942.1, 0.00258038/step Wall: 7942.1, 0.00258038/step, 4.99161 hours remaining, 208.285156 MB of memory in use. ENERGY: 3036000 627.9918 1835.8448 1684.4414 94.7479 -212306.0116 18080.6374 0.0000 0.0000 34644.6710 -155337.6773 300.4566 -189982.3483 -155247.7729 299.2006 -29.6441 1.2753 560424.0496 -1.5722 -1.5965 LDB: ============= START OF LOAD BALANCING ============== 7946.02 LDB: ============== END OF LOAD BALANCING =============== 7946.02 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7946.03 LDB: ============= START OF LOAD BALANCING ============== 7946.28 LDB: Largest compute 5840 load 0.021382 is 17.9% of average load 0.119648 LDB: Average compute 0.001347 is 1.1% of average load 0.119648 LDB: TIME 7946.29 LOAD: AVG 0.119648 MAX 0.164511 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.43 MB LDB: TIME 7946.29 LOAD: AVG 0.119648 MAX 0.164511 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.633 MB LDB: TIME 7946.29 LOAD: AVG 0.119648 MAX 0.164511 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.633 MB LDB: ============== END OF LOAD BALANCING =============== 7946.29 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7946.29 PRESSURE: 3037000 116.705 -69.5568 -115.401 -69.5565 204.805 112.263 -115.4 112.263 213.983 GPRESSURE: 3037000 144.743 3.04712 -141.886 -143.495 232.683 124.063 -110.968 246.166 254.018 PRESSAVG: 3037000 33.2807 0.484384 -15.0138 0.484358 9.28099 23.7603 -15.0138 23.7603 -33.1803 GPRESSAVG: 3037000 33.5211 0.612926 -15.3387 0.32139 9.33553 23.5488 -15.1549 24.0325 -33.2166 TIMING: 3037000 CPU: 7944.69, 0.00258713/step Wall: 7944.69, 0.00258713/step, 5.00394 hours remaining, 206.730469 MB of memory in use. ENERGY: 3037000 612.1206 1753.0782 1694.9900 98.4449 -213095.9400 18732.8375 0.0000 0.0000 34646.7958 -155557.6731 300.4750 -190204.4689 -155466.7036 298.6344 178.4978 210.4814 562508.9955 3.1271 3.2133 PRESSURE: 3038000 19.6855 -48.5101 4.34752 -48.5098 12.7096 152.605 4.34745 152.603 112.183 GPRESSURE: 3038000 33.5865 53.5931 -11.8603 -75.9449 68.9805 132.879 17.758 154.954 145.819 PRESSAVG: 3038000 -3.5328 -45.1401 -4.42682 -45.1401 1.02813 28.2638 -4.42682 28.2637 11.1553 GPRESSAVG: 3038000 -3.43591 -45.2955 -4.45265 -45.2573 1.16528 28.4794 -4.39744 28.1405 11.0728 TIMING: 3038000 CPU: 7947.25, 0.00256887/step Wall: 7947.25, 0.00256887/step, 4.96791 hours remaining, 206.933594 MB of memory in use. ENERGY: 3038000 603.0942 1719.6663 1718.9778 101.6432 -212218.8480 18095.6860 0.0000 0.0000 34745.0525 -155234.7281 301.3271 -189979.7806 -155148.7682 298.6656 48.1926 82.7953 561560.1348 2.8835 2.9341 PRESSURE: 3039000 64.2622 -80.746 -55.7362 -80.7468 -516.541 90.0704 -55.7356 90.0714 -50.8405 GPRESSURE: 3039000 88.4243 -107.564 -85.2227 -60.007 -472.114 -45.6042 -34.0492 140.501 -28.8165 PRESSAVG: 3039000 -0.457432 -13.4696 16.2359 -13.4697 -20.6464 14.4299 16.236 14.4299 17.0327 GPRESSAVG: 3039000 -0.522005 -13.3743 16.3593 -13.3857 -20.6065 14.3851 16.4398 14.7607 17.0903 TIMING: 3039000 CPU: 7949.82, 0.00256883/step Wall: 7949.82, 0.00256883/step, 4.96712 hours remaining, 206.933594 MB of memory in use. ENERGY: 3039000 576.3096 1784.2453 1743.9848 119.5653 -212023.2430 17829.9938 0.0000 0.0000 34264.3259 -155704.8183 297.1580 -189969.1442 -155604.1930 299.0601 -167.7064 -137.5021 559889.3331 -1.3570 -1.3461 PRESSURE: 3040000 -63.5219 115.502 -133.044 115.503 121.833 -3.80678 -133.044 -3.80711 -97.538 GPRESSURE: 3040000 -21.9597 74.088 -26.1432 79.751 128.733 -15.4317 -189.023 5.71558 -55.6544 PRESSAVG: 3040000 -10.6805 21.0068 8.87234 21.0068 1.58557 -31.0304 8.87229 -31.0304 19.9221 GPRESSAVG: 3040000 -10.3465 21.2881 8.84372 20.6875 1.14787 -31.3609 8.95436 -31.0604 19.9651 TIMING: 3040000 CPU: 7952.4, 0.00257574/step Wall: 7952.4, 0.00257574/step, 4.97976 hours remaining, 207.136719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3040000 608.3230 1798.0189 1721.0782 100.6469 -212623.1426 18336.3543 0.0000 0.0000 34668.8199 -155389.9014 300.6660 -190058.7213 -155286.5624 298.9244 -13.0756 17.0395 562311.4615 3.6091 3.5888 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3040000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3040000 WRITING COORDINATES TO RESTART FILE AT STEP 3040000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3040000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 7956.42 LDB: ============== END OF LOAD BALANCING =============== 7956.42 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7956.42 LDB: ============= START OF LOAD BALANCING ============== 7956.68 LDB: Largest compute 5840 load 0.022374 is 18.7% of average load 0.119893 LDB: Average compute 0.001337 is 1.1% of average load 0.119893 LDB: TIME 7956.69 LOAD: AVG 0.119893 MAX 0.169441 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.129 MB LDB: TIME 7956.69 LOAD: AVG 0.119893 MAX 0.169441 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.129 MB LDB: TIME 7956.69 LOAD: AVG 0.119893 MAX 0.169441 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.129 MB LDB: ============== END OF LOAD BALANCING =============== 7956.69 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7956.69 PRESSURE: 3041000 -78.892 -41.1902 14.2473 -41.1906 162.998 56.8624 14.247 56.8614 326.387 GPRESSURE: 3041000 -2.90921 23.292 81.6894 -33.1548 166.134 111.707 34.5539 64.569 348.376 PRESSAVG: 3041000 10.4608 18.3328 21.6548 18.3327 12.2018 -3.65448 21.6548 -3.65444 -16.0244 GPRESSAVG: 3041000 10.6471 17.985 21.6041 18.5031 12.218 -3.83963 21.4687 -3.62421 -16.0389 TIMING: 3041000 CPU: 7955.09, 0.00268817/step Wall: 7955.09, 0.00268817/step, 5.19637 hours remaining, 207.339844 MB of memory in use. ENERGY: 3041000 614.5139 1780.7852 1710.0482 111.6295 -212170.1447 18346.6163 0.0000 0.0000 34435.8207 -155170.7309 298.6453 -189606.5516 -155083.2020 299.8011 136.8308 170.5339 561792.2849 2.2127 2.2754 PRESSURE: 3042000 143.929 33.7758 79.203 33.7762 200.214 227.148 79.2033 227.148 -138.906 GPRESSURE: 3042000 141.086 21.5038 73.9277 56.928 209.987 182.272 37.5533 177.545 -66.7577 PRESSAVG: 3042000 -42.4515 21.2778 2.63821 21.2778 -13.2268 2.80106 2.6382 2.80105 53.5581 GPRESSAVG: 3042000 -42.4432 21.487 2.63915 21.4326 -13.2207 3.01143 2.80611 2.24321 53.5974 TIMING: 3042000 CPU: 7957.65, 0.00256144/step Wall: 7957.65, 0.00256144/step, 4.95069 hours remaining, 207.679688 MB of memory in use. ENERGY: 3042000 599.4034 1845.9872 1702.8914 99.9645 -211779.9146 18149.8781 0.0000 0.0000 34699.1968 -154682.5932 300.9294 -189381.7900 -154588.4831 300.2115 68.4123 94.7720 562559.6375 -0.7068 -0.6888 PRESSURE: 3043000 -360.967 -155.17 49.4376 -155.169 80.1402 49.0358 49.437 49.036 -210.449 GPRESSURE: 3043000 -296.001 -91.3164 69.7812 -129.476 128.699 76.0451 16.0534 58.6935 -231.506 PRESSAVG: 3043000 -21.2102 26.1886 32.3264 26.1886 19.1369 23.4953 32.3264 23.4952 16.4151 GPRESSAVG: 3043000 -21.0448 26.2492 32.1751 26.1242 19.0962 23.7648 31.809 23.5632 16.4427 TIMING: 3043000 CPU: 7960.22, 0.00257107/step Wall: 7960.22, 0.00257107/step, 4.96859 hours remaining, 207.679688 MB of memory in use. ENERGY: 3043000 625.1562 1786.5140 1694.5001 100.3407 -212162.1590 18074.0894 0.0000 0.0000 34654.8099 -155226.7487 300.5445 -189881.5586 -155135.7610 300.2213 -163.7584 -132.9361 562838.8252 4.7806 4.8314 PRESSURE: 3044000 -256.902 -180.309 -180.1 -180.309 -26.0452 68.133 -180.1 68.1325 138.517 GPRESSURE: 3044000 -196.112 -152.158 -199.406 -117.332 11.4302 110.33 -139.643 -10.6628 124.645 PRESSAVG: 3044000 -29.3837 34.0158 29.2699 34.0158 34.2387 -4.86687 29.2699 -4.86686 -2.03224 GPRESSAVG: 3044000 -29.6494 33.8192 29.6239 33.7034 34.5314 -5.26797 29.3652 -4.74405 -1.88411 TIMING: 3044000 CPU: 7962.79, 0.00257105/step Wall: 7962.79, 0.00257105/step, 4.96784 hours remaining, 207.679688 MB of memory in use. ENERGY: 3044000 606.7493 1818.3231 1709.4917 97.2190 -212189.0532 18210.8292 0.0000 0.0000 34250.1647 -155496.2762 297.0352 -189746.4409 -155409.9831 299.2241 -48.1434 -20.0123 561882.5645 0.9409 0.9993 LDB: ============= START OF LOAD BALANCING ============== 7966.72 LDB: ============== END OF LOAD BALANCING =============== 7966.72 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7966.72 LDB: ============= START OF LOAD BALANCING ============== 7966.98 LDB: Largest compute 5840 load 0.022330 is 18.7% of average load 0.119734 LDB: Average compute 0.001343 is 1.1% of average load 0.119734 LDB: TIME 7966.98 LOAD: AVG 0.119734 MAX 0.167341 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.469 MB LDB: TIME 7966.98 LOAD: AVG 0.119734 MAX 0.167341 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.543 MB LDB: TIME 7966.98 LOAD: AVG 0.119734 MAX 0.167341 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.543 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7966.98 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7966.99 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3045000 WRITING COORDINATES TO RESTART FILE AT STEP 3045000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3045000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3045000 35.2773 -69.905 53.0667 -69.9049 -33.498 69.2028 53.0664 69.2035 191.749 GPRESSURE: 3045000 26.2404 -75.0506 -40.8222 -94.4695 41.0085 143.168 54.3018 -2.46498 219.425 PRESSAVG: 3045000 -15.2576 -3.70412 -17.6833 -3.70411 21.7952 -7.00688 -17.6833 -7.00678 23.4037 GPRESSAVG: 3045000 -15.2374 -3.50518 -18.0257 -3.48604 21.5658 -6.55618 -17.5522 -7.33166 23.6174 TIMING: 3045000 CPU: 7965.4, 0.00260478/step Wall: 7965.4, 0.00260478/step, 5.03228 hours remaining, 207.898438 MB of memory in use. ENERGY: 3045000 591.6085 1755.4632 1719.2447 91.5842 -212605.2567 18256.4229 0.0000 0.0000 34626.4113 -155564.5219 300.2982 -190190.9333 -155471.2596 298.9028 64.5095 95.5581 560419.3257 9.9804 9.9820 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3045000 PRESSURE: 3046000 -75.3094 8.0253 -69.1974 8.02527 33.3644 200.45 -69.1987 200.449 84.0528 GPRESSURE: 3046000 -57.3339 -38.0273 -69.1729 51.8611 122.505 140.888 -73.14 211.215 77.436 PRESSAVG: 3046000 -5.31993 -2.96825 2.92357 -2.96825 -16.1738 6.0933 2.92359 6.09328 20.3673 GPRESSAVG: 3046000 -5.38589 -2.82168 3.09575 -3.18877 -16.0882 5.60413 2.71031 6.3282 20.35 TIMING: 3046000 CPU: 7967.96, 0.00256914/step Wall: 7967.96, 0.00256914/step, 4.96273 hours remaining, 207.898438 MB of memory in use. ENERGY: 3046000 629.1962 1763.7348 1702.3300 98.3987 -212621.2359 18499.0099 0.0000 0.0000 34545.4585 -155383.1078 299.5961 -189928.5663 -155290.8207 299.0807 14.0359 47.5357 561807.7565 -0.3755 -0.3747 PRESSURE: 3047000 -101.677 -164.057 -48.2964 -164.056 93.6825 136.679 -48.2966 136.678 169.619 GPRESSURE: 3047000 -30.2242 -112.087 -44.7208 -245.449 100.351 30.82 12.1578 178.478 184.013 PRESSAVG: 3047000 6.63388 24.1935 -33.4029 24.1935 13.0453 -13.1317 -33.4029 -13.1317 -22.127 GPRESSAVG: 3047000 6.77604 23.4301 -32.7999 24.7851 13.3683 -12.8219 -33.4131 -12.8652 -22.5008 TIMING: 3047000 CPU: 7970.54, 0.00257199/step Wall: 7970.54, 0.00257199/step, 4.96752 hours remaining, 207.898438 MB of memory in use. ENERGY: 3047000 587.9157 1861.9584 1695.5766 99.4846 -212313.3778 18421.3816 0.0000 0.0000 34599.5066 -155047.5543 300.0649 -189647.0609 -154952.6963 299.1653 53.8748 84.7132 562382.3620 -0.8159 -0.7855 PRESSURE: 3048000 -271.099 -192.61 -94.4793 -192.61 -148.749 128.579 -94.48 128.58 -277.168 GPRESSURE: 3048000 -187.236 -138.318 -122.263 -195.305 -159.89 138.72 -101.467 97.6444 -241.838 PRESSAVG: 3048000 -13.1372 -0.217244 -14.628 -0.21726 52.698 4.02151 -14.628 4.02148 -35.9738 GPRESSAVG: 3048000 -12.931 0.140717 -15.1679 -0.42019 52.5262 3.64897 -14.628 3.98891 -35.6888 TIMING: 3048000 CPU: 7973.11, 0.00257181/step Wall: 7973.11, 0.00257181/step, 4.96645 hours remaining, 207.898438 MB of memory in use. ENERGY: 3048000 588.8442 1777.3312 1747.9885 108.0584 -212197.5317 18041.0134 0.0000 0.0000 34304.9296 -155629.3664 297.5101 -189934.2960 -155531.8319 299.1484 -232.3383 -196.3214 562602.8097 1.1957 1.3021 LDB: ============= START OF LOAD BALANCING ============== 7977.03 LDB: ============== END OF LOAD BALANCING =============== 7977.03 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7977.04 LDB: ============= START OF LOAD BALANCING ============== 7977.3 LDB: Largest compute 5840 load 0.022353 is 18.7% of average load 0.119730 LDB: Average compute 0.001344 is 1.1% of average load 0.119730 LDB: TIME 7977.3 LOAD: AVG 0.11973 MAX 0.163329 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.441 MB LDB: TIME 7977.3 LOAD: AVG 0.11973 MAX 0.163329 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.555 MB LDB: TIME 7977.3 LOAD: AVG 0.11973 MAX 0.163329 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.555 MB LDB: ============== END OF LOAD BALANCING =============== 7977.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7977.31 PRESSURE: 3049000 -103.928 90.9356 -70.3487 90.9362 -344.166 40.4854 -70.3487 40.4853 -51.4051 GPRESSURE: 3049000 -51.8221 136.195 -6.3729 10.8732 -329.345 70.56 -200.393 88.1286 -29.7639 PRESSAVG: 3049000 -18.4261 3.28596 2.37655 3.28595 -2.6538 7.97549 2.37654 7.97544 19.0535 GPRESSAVG: 3049000 -18.3844 3.31424 2.50512 2.88048 -2.51412 8.3008 2.65164 8.05977 19.0633 TIMING: 3049000 CPU: 7975.7, 0.00258815/step Wall: 7975.7, 0.00258815/step, 4.99729 hours remaining, 206.992188 MB of memory in use. ENERGY: 3049000 584.5119 1750.6120 1733.0199 92.4565 -212232.3845 18133.1034 0.0000 0.0000 34254.2031 -155684.4776 297.0702 -189938.6807 -155585.3749 298.1757 -166.4997 -136.9771 562180.2711 -0.6755 -0.6117 PRESSURE: 3050000 187.029 7.36068 93.588 7.36233 -50.0185 139.625 93.5888 139.627 -73.3711 GPRESSURE: 3050000 138.715 9.21 83.6356 -0.629558 2.47654 59.0367 97.9079 92.8597 5.06656 PRESSAVG: 3050000 47.6042 -19.8893 12.1167 -19.8893 5.95797 -4.17223 12.1167 -4.17222 -53.378 GPRESSAVG: 3050000 47.5139 -19.8404 12.3435 -19.4621 5.58555 -4.31689 11.8738 -4.1979 -52.9789 TIMING: 3050000 CPU: 7978.27, 0.00257819/step Wall: 7978.27, 0.00257819/step, 4.97735 hours remaining, 206.992188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3050000 638.6413 1819.5104 1712.0499 103.4527 -212500.0049 18447.6306 0.0000 0.0000 34235.9092 -155542.8108 296.9116 -189778.7200 -155449.4686 298.6040 21.2131 48.7525 561935.3078 0.0614 0.0402 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3050000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3050000 WRITING COORDINATES TO RESTART FILE AT STEP 3050000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3050000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3051000 -186.322 -21.0857 1.12425 -21.0854 -285.724 183.062 1.1239 183.062 29.5427 GPRESSURE: 3051000 -176.882 -39.2437 22.8976 67.5866 -201.639 91.2848 -86.919 148.503 51.84 PRESSAVG: 3051000 5.64408 1.77038 -27.1245 1.77039 -9.17771 13.2904 -27.1245 13.2903 -6.82701 GPRESSAVG: 3051000 5.5109 1.463 -27.486 1.64418 -8.6729 13.1223 -26.5672 13.1089 -7.16564 TIMING: 3051000 CPU: 7980.86, 0.00258845/step Wall: 7980.86, 0.00258845/step, 4.99643 hours remaining, 206.992188 MB of memory in use. ENERGY: 3051000 580.7869 1823.7950 1694.2915 102.0844 -212637.6143 18246.0686 0.0000 0.0000 34753.2126 -155437.3752 301.3979 -190190.5879 -155347.7152 298.7794 -147.5012 -108.8938 562284.5591 -3.4535 -3.4425 PRESSURE: 3052000 -150.747 139.864 -52.5817 139.864 -119.937 -5.08849 -52.5821 -5.08869 17.7656 GPRESSURE: 3052000 -53.1044 91.2928 -38.3786 178.911 -46.6859 -11.4863 -39.2974 71.8841 -51.1597 PRESSAVG: 3052000 10.4852 13.5914 14.3158 13.5913 -30.3988 19.7502 14.3158 19.7502 24.1348 GPRESSAVG: 3052000 10.9295 13.6359 14.751 13.825 -30.7333 19.8912 13.8511 19.9647 23.9957 TIMING: 3052000 CPU: 7983.43, 0.00257012/step Wall: 7983.43, 0.00257012/step, 4.96033 hours remaining, 206.992188 MB of memory in use. ENERGY: 3052000 608.8115 1780.7556 1714.6306 101.3539 -212152.5796 18023.4301 0.0000 0.0000 34691.8105 -155231.7874 300.8654 -189923.5979 -155139.1349 299.3385 -84.3063 -50.3167 560012.7462 1.4070 1.3973 LDB: ============= START OF LOAD BALANCING ============== 7987.36 LDB: ============== END OF LOAD BALANCING =============== 7987.36 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7987.36 LDB: ============= START OF LOAD BALANCING ============== 7987.62 LDB: Largest compute 5840 load 0.023814 is 19.9% of average load 0.119680 LDB: Average compute 0.001341 is 1.1% of average load 0.119680 LDB: TIME 7987.62 LOAD: AVG 0.11968 MAX 0.16412 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.621 MB LDB: TIME 7987.62 LOAD: AVG 0.11968 MAX 0.16412 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.797 MB LDB: TIME 7987.62 LOAD: AVG 0.11968 MAX 0.16412 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.797 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7987.62 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7987.63 PRESSURE: 3053000 -190.245 95.3641 -121.551 95.3638 -242.792 -6.31676 -121.551 -6.3163 -138.7 GPRESSURE: 3053000 -90.3856 76.2763 -54.2343 115.816 -211.641 -12.1699 -58.6667 -98.8589 -165.775 PRESSAVG: 3053000 15.9522 18.3612 5.55899 18.3612 -20.1523 20.2135 5.55895 20.2136 15.3105 GPRESSAVG: 3053000 15.8489 18.5272 4.87288 18.1773 -20.012 20.4375 5.86921 20.0394 15.1791 TIMING: 3053000 CPU: 7986.02, 0.00258571/step Wall: 7986.02, 0.00258571/step, 4.9897 hours remaining, 206.671875 MB of memory in use. ENERGY: 3053000 591.5006 1804.9315 1716.4582 110.4015 -211862.6880 17965.8974 0.0000 0.0000 34458.6814 -155214.8175 298.8436 -189673.4989 -155119.5426 299.7555 -190.5788 -155.9338 562425.9828 3.7035 3.6720 PRESSURE: 3054000 252.615 42.9052 -66.5443 42.9064 74.2254 -139.618 -66.5445 -139.618 -20.5683 GPRESSURE: 3054000 250.969 19.089 -21.1298 39.0498 125.112 -117.131 -56.7508 -138.942 9.56709 PRESSAVG: 3054000 -4.15714 9.50074 -4.92086 9.50069 -31.0022 -11.2111 -4.92086 -11.2111 31.3646 GPRESSAVG: 3054000 -3.98902 9.29787 -4.92508 9.87624 -30.9776 -10.9784 -4.66257 -10.9678 31.6376 TIMING: 3054000 CPU: 7988.59, 0.00257453/step Wall: 7988.59, 0.00257453/step, 4.96741 hours remaining, 206.875000 MB of memory in use. ENERGY: 3054000 562.0998 1793.6147 1730.8595 95.0442 -212159.8217 18261.6814 0.0000 0.0000 34406.7226 -155309.7995 298.3929 -189716.5220 -155224.8364 299.6338 102.0906 128.5494 561515.6326 -1.2649 -1.1097 PRESSURE: 3055000 -204.437 -71.536 27.0454 -71.5359 -121.496 -129.49 27.0452 -129.491 -129.783 GPRESSURE: 3055000 -200.197 -19.597 -46.9654 -52.0106 -63.2777 -47.6665 22.2507 -180.644 -95.191 PRESSAVG: 3055000 -0.652265 -31.3353 -29.6931 -31.3353 22.3393 20.0887 -29.6931 20.0887 -18.7566 GPRESSAVG: 3055000 -0.482855 -31.0172 -29.6079 -31.9686 22.4894 19.3765 -29.7117 19.9897 -18.6596 TIMING: 3055000 CPU: 7991.16, 0.00257095/step Wall: 7991.16, 0.00257095/step, 4.9598 hours remaining, 207.152344 MB of memory in use. ENERGY: 3055000 620.5307 1879.0845 1714.9249 96.4760 -212419.5614 18073.8049 0.0000 0.0000 34683.2001 -155351.5402 300.7907 -190034.7403 -155260.7611 299.3105 -151.9054 -119.5552 562845.8344 0.9768 1.1157 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3055000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3055000 WRITING COORDINATES TO RESTART FILE AT STEP 3055000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3055000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3056000 -61.0831 -46.6955 -42.8236 -46.6957 -35.7786 4.58959 -42.8246 4.5893 15.5935 GPRESSURE: 3056000 -52.4061 -90.6814 -62.2889 -22.0894 -10.44 -31.311 -6.43393 13.5011 78.6153 PRESSAVG: 3056000 39 14.7582 5.52571 14.7582 -19.6618 -36.5698 5.52566 -36.5698 -15.2288 GPRESSAVG: 3056000 38.7416 14.4682 5.62429 14.9963 -19.3504 -36.1913 5.35101 -36.4274 -15.0764 TIMING: 3056000 CPU: 7993.82, 0.0026573/step Wall: 7993.82, 0.0026573/step, 5.12564 hours remaining, 207.277344 MB of memory in use. ENERGY: 3056000 625.6184 1857.9564 1733.9497 111.7220 -212297.9365 18228.9155 0.0000 0.0000 34600.2407 -155139.5337 300.0712 -189739.7744 -155047.5857 299.9212 -27.0894 5.2564 561611.8976 1.3698 1.4383 LDB: ============= START OF LOAD BALANCING ============== 7997.75 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 7997.75 LDB: =============== DONE WITH MIGRATION ================ 7997.75 LDB: ============= START OF LOAD BALANCING ============== 7998.01 LDB: Largest compute 5840 load 0.023540 is 19.7% of average load 0.119734 LDB: Average compute 0.001345 is 1.1% of average load 0.119734 LDB: TIME 7998.01 LOAD: AVG 0.119734 MAX 0.1662 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.762 MB LDB: TIME 7998.01 LOAD: AVG 0.119734 MAX 0.1662 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.965 MB LDB: TIME 7998.01 LOAD: AVG 0.119734 MAX 0.1662 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.965 MB LDB: ============== END OF LOAD BALANCING =============== 7998.01 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7998.02 PRESSURE: 3057000 -300.476 152.486 -152.261 152.486 55.0875 91.4523 -152.261 91.4539 -199.245 GPRESSURE: 3057000 -226.124 150.903 -138.04 110.989 91.623 112.676 -135.348 80.8784 -211.102 PRESSAVG: 3057000 -18.1417 24.7135 9.66542 24.7135 28.7939 0.802251 9.66546 0.802222 -0.0307508 GPRESSAVG: 3057000 -18.1272 24.7771 9.87272 24.4783 28.5871 0.753978 9.62303 0.298052 0.0608197 TIMING: 3057000 CPU: 7996.4, 0.00258334/step Wall: 7996.4, 0.00258334/step, 4.98225 hours remaining, 209.207031 MB of memory in use. ENERGY: 3057000 605.4434 1885.3846 1716.4818 111.9809 -212122.1067 17958.5401 0.0000 0.0000 34680.3266 -155163.9493 300.7658 -189844.2759 -155066.2151 300.1138 -148.2111 -115.2009 561033.6859 3.5405 3.5069 PRESSURE: 3058000 201.661 -36.8416 0.996324 -36.8415 -0.0206539 -46.9498 0.996638 -46.9502 78.7548 GPRESSURE: 3058000 225.481 11.553 -44.2481 -2.65036 45.9409 -110.562 -18.6415 -7.44918 112.251 PRESSAVG: 3058000 -32.5609 12.6047 -2.27097 12.6047 26.483 -3.20307 -2.27098 -3.20306 5.54048 GPRESSAVG: 3058000 -32.757 12.8097 -2.43335 13.0261 26.2795 -3.21299 -2.59369 -2.99558 5.69297 TIMING: 3058000 CPU: 7998.97, 0.0025686/step Wall: 7998.97, 0.0025686/step, 4.95311 hours remaining, 209.613281 MB of memory in use. ENERGY: 3058000 622.3174 1843.9600 1715.3607 103.4206 -212124.8616 18308.3380 0.0000 0.0000 34564.2551 -154967.2098 299.7591 -189531.4648 -154877.8690 299.7480 93.4652 127.8909 561795.5062 -0.1792 -0.2615 PRESSURE: 3059000 -104.586 -190.405 -102.492 -190.405 -124.72 37.7633 -102.492 37.7641 -153.06 GPRESSURE: 3059000 -21.4406 -132.893 -84.35 -147.558 -122.69 155.431 -91.387 38.638 -146.858 PRESSAVG: 3059000 -31.1318 8.18513 29.2823 8.18512 -4.43305 22.814 29.2823 22.814 30.4669 GPRESSAVG: 3059000 -31.0831 7.86139 29.3128 8.06166 -4.26595 22.8224 29.0582 22.7247 30.3092 TIMING: 3059000 CPU: 8001.55, 0.00257241/step Wall: 8001.55, 0.00257241/step, 4.95975 hours remaining, 209.601562 MB of memory in use. ENERGY: 3059000 601.3844 1776.0039 1718.4515 111.6009 -211572.8814 17965.4674 0.0000 0.0000 34128.1610 -155271.8123 295.9771 -189399.9733 -155175.9553 299.4230 -127.4550 -96.9963 563334.9584 -1.6993 -1.6799 PRESSURE: 3060000 60.6549 12.1678 -186.763 12.1675 215.083 -114.82 -186.763 -114.819 113.149 GPRESSURE: 3060000 172.133 -48.4346 -123.217 -44.2791 215.583 -69.0796 -178.157 -142.147 107.99 PRESSAVG: 3060000 -13.6418 4.37733 -37.1897 4.37733 40.4388 26.0905 -37.1897 26.0905 -10.9698 GPRESSAVG: 3060000 -13.9539 4.52203 -37.1136 4.3511 40.3374 26.3593 -37.2004 25.9885 -10.5541 TIMING: 3060000 CPU: 8004.11, 0.00256748/step Wall: 8004.11, 0.00256748/step, 4.94953 hours remaining, 209.601562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3060000 613.9029 1784.0931 1720.9735 105.6740 -212411.9617 18453.3579 0.0000 0.0000 34345.2148 -155388.7454 297.8595 -189733.9602 -155301.1349 298.7949 129.6291 165.2355 560271.6751 5.2757 5.2765 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3060000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3060000 WRITING COORDINATES TO RESTART FILE AT STEP 3060000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3060000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 8008.06 LDB: ============== END OF LOAD BALANCING =============== 8008.06 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8008.06 LDB: ============= START OF LOAD BALANCING ============== 8008.32 LDB: Largest compute 5840 load 0.022966 is 19.2% of average load 0.119702 LDB: Average compute 0.001342 is 1.1% of average load 0.119702 LDB: TIME 8008.32 LOAD: AVG 0.119702 MAX 0.165038 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.672 MB LDB: TIME 8008.32 LOAD: AVG 0.119702 MAX 0.165038 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.785 MB LDB: TIME 8008.32 LOAD: AVG 0.119702 MAX 0.165038 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.785 MB LDB: ============== END OF LOAD BALANCING =============== 8008.32 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8008.33 PRESSURE: 3061000 -101.033 63.5231 86.5065 63.5229 42.9978 171.245 86.5055 171.246 160.32 GPRESSURE: 3061000 -15.5605 -1.02764 58.7961 117.593 86.7502 166.591 88.4655 170.735 124.795 PRESSAVG: 3061000 22.7462 21.8978 37.9253 21.8978 -6.70728 8.3876 37.9253 8.38754 -3.65726 GPRESSAVG: 3061000 22.9192 21.8529 37.1257 21.7634 -6.70647 7.94044 38.6134 8.86621 -4.00092 TIMING: 3061000 CPU: 8006.72, 0.00260228/step Wall: 8006.72, 0.00260228/step, 5.0159 hours remaining, 208.042969 MB of memory in use. ENERGY: 3061000 594.6981 1834.3656 1711.9072 100.2014 -212386.7624 18195.3717 0.0000 0.0000 34677.0183 -155273.2001 300.7371 -189950.2184 -155186.0193 299.3058 34.0949 65.3284 562551.6667 4.1272 4.0706 PRESSURE: 3062000 39.8437 74.4093 -117.627 74.4084 228.226 22.6725 -117.628 22.6742 30.0739 GPRESSURE: 3062000 84.5208 69.7379 -35.6692 58.4109 231.358 56.2821 -55.6093 37.9997 83.0113 PRESSAVG: 3062000 21.506 11.9153 -0.464337 11.9153 12.4941 19.1004 -0.46437 19.1004 -39.4774 GPRESSAVG: 3062000 21.537 12.1546 -0.00518634 11.9892 12.5285 19.4485 -0.937142 18.7048 -39.2498 TIMING: 3062000 CPU: 8009.29, 0.00257416/step Wall: 8009.29, 0.00257416/step, 4.96098 hours remaining, 208.226562 MB of memory in use. ENERGY: 3062000 595.9001 1824.6201 1699.3601 100.3334 -212831.0397 18592.3184 0.0000 0.0000 34758.9785 -155259.5291 301.4479 -190018.5076 -155166.7098 299.3982 99.3813 132.9634 562260.3066 -1.8257 -1.7281 PRESSURE: 3063000 -433.074 9.82554 -68.6981 9.82502 -179.854 -164.485 -68.6973 -164.485 -257.819 GPRESSURE: 3063000 -354.191 10.3896 -45.3134 13.9892 -162.62 -154.547 -59.8519 -95.5923 -250.931 PRESSAVG: 3063000 -23.6977 -0.308749 -13.7927 -0.308781 15.0287 -2.45748 -13.7927 -2.45747 13.1383 GPRESSAVG: 3063000 -23.6718 -0.276147 -13.746 -0.404238 15.1751 -2.26728 -13.6283 -2.8721 13.1703 TIMING: 3063000 CPU: 8011.86, 0.0025712/step Wall: 8011.86, 0.0025712/step, 4.95457 hours remaining, 208.226562 MB of memory in use. ENERGY: 3063000 584.0223 1781.2013 1708.0097 101.4338 -211746.8420 17711.0114 0.0000 0.0000 34718.6325 -155142.5310 301.0980 -189861.1635 -155049.4166 299.5845 -290.2490 -255.9140 562512.6914 1.4898 1.5579 PRESSURE: 3064000 22.7231 68.9879 49.2004 68.9876 -190.601 46.5773 49.2005 46.5779 -253.816 GPRESSURE: 3064000 18.0091 58.2932 -2.58852 16.2073 -124.696 39.3783 177.283 -8.86571 -214.657 PRESSAVG: 3064000 -10.8562 -35.7292 7.26164 -35.7292 10.0022 16.1496 7.26164 16.1496 -2.99376 GPRESSAVG: 3064000 -10.6247 -35.7524 7.28404 -35.8323 9.68669 15.5729 7.2277 16.58 -2.97239 TIMING: 3064000 CPU: 8014.43, 0.0025677/step Wall: 8014.43, 0.0025677/step, 4.94709 hours remaining, 208.226562 MB of memory in use. ENERGY: 3064000 614.8398 1826.5155 1708.5112 96.3780 -212259.7827 18006.6647 0.0000 0.0000 34705.9959 -155300.8775 300.9884 -190006.8734 -155198.1231 299.6403 -140.5645 -107.1146 559975.0091 -1.2826 -1.3035 LDB: ============= START OF LOAD BALANCING ============== 8018.35 LDB: ============== END OF LOAD BALANCING =============== 8018.35 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8018.36 LDB: ============= START OF LOAD BALANCING ============== 8018.61 LDB: Largest compute 5840 load 0.023655 is 19.8% of average load 0.119726 LDB: Average compute 0.001339 is 1.1% of average load 0.119726 LDB: TIME 8018.62 LOAD: AVG 0.119726 MAX 0.1689 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.469 MB LDB: TIME 8018.62 LOAD: AVG 0.119726 MAX 0.1689 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.469 MB LDB: TIME 8018.62 LOAD: AVG 0.119726 MAX 0.1689 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.469 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8018.62 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8018.62 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3065000 WRITING COORDINATES TO RESTART FILE AT STEP 3065000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3065000 -435.105 -47.6149 -23.2474 -47.6136 -236.168 -30.4867 -23.2474 -30.485 -313.127 GPRESSURE: 3065000 -408.545 -20.5459 19.8603 -69.3898 -198.574 -8.6993 -56.2599 -62.0446 -280.006 PRESSAVG: 3065000 -7.75028 13.9981 -23.5037 13.9981 24.2243 -0.194531 -23.5037 -0.194509 -0.0354707 GPRESSAVG: 3065000 -7.75951 13.7802 -23.0976 14.3174 24.4013 -0.0598932 -24.074 0.145861 -0.110967 TIMING: 3065000 CPU: 8018.92, 0.00449618/step Wall: 8018.92, 0.00449618/step, 8.66138 hours remaining, 209.167969 MB of memory in use. ENERGY: 3065000 610.5388 1780.4146 1685.5504 105.4757 -211955.9305 17883.4294 0.0000 0.0000 34574.5908 -155315.9307 299.8488 -189890.5215 -155221.0647 299.4860 -328.1334 -295.7082 563897.3697 5.4795 5.5103 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3065000 WRITING VELOCITIES TO RESTART FILE AT STEP 3065000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3066000 -122.959 37.2366 168.487 37.2352 -40.3222 -28.8751 168.488 -28.8743 -57.6747 GPRESSURE: 3066000 -128.723 -23.3618 166.795 44.4706 0.0332527 -40.335 188.025 -48.6286 -4.92916 PRESSAVG: 3066000 4.57183 -24.5096 7.96873 -24.5096 -8.80864 -2.81859 7.96873 -2.81855 6.19129 GPRESSAVG: 3066000 4.63209 -24.167 7.95497 -24.7647 -8.92967 -2.6242 8.24649 -3.09534 6.35843 TIMING: 3066000 CPU: 8021.51, 0.00258664/step Wall: 8021.51, 0.00258664/step, 4.98215 hours remaining, 209.167969 MB of memory in use. ENERGY: 3066000 588.3506 1728.1163 1729.4067 120.7832 -212433.7181 18089.4142 0.0000 0.0000 34538.1116 -155639.5356 299.5324 -190177.6471 -155544.2769 298.9142 -73.6520 -44.5396 560505.7225 0.6515 0.6870 PRESSURE: 3067000 -134.274 -149.088 -47.1214 -149.089 77.8622 -80.037 -47.1212 -80.0356 -252.374 GPRESSURE: 3067000 -59.5546 -202.323 -88.3071 -65.2173 64.3438 -16.7593 -42.8763 -74.8847 -217.133 PRESSAVG: 3067000 -56.7142 11.9008 26.9101 11.9009 32.6006 -4.8155 26.9101 -4.8155 36.9344 GPRESSAVG: 3067000 -56.8176 11.988 26.5777 11.8942 32.7446 -5.09118 26.9255 -4.72519 36.846 TIMING: 3067000 CPU: 8024.07, 0.00256348/step Wall: 8024.07, 0.00256348/step, 4.93683 hours remaining, 209.167969 MB of memory in use. ENERGY: 3067000 603.5686 1803.7464 1702.0742 107.3096 -212111.6969 18089.2230 0.0000 0.0000 34450.9769 -155354.7983 298.7767 -189805.7751 -155258.1215 299.2726 -102.9286 -70.7812 561708.7010 4.2736 4.2576 PRESSURE: 3068000 56.5791 -21.8372 -47.5384 -21.8369 21.3108 231.795 -47.54 231.795 -52.909 GPRESSURE: 3068000 79.5467 -74.5682 -49.1324 8.50141 16.5433 192.479 -73.4508 270.491 10.7663 PRESSAVG: 3068000 -1.28883 4.85725 21.599 4.85724 3.58466 -11.5954 21.599 -11.5954 16.2854 GPRESSAVG: 3068000 -0.841556 4.53658 21.6567 4.87892 3.40495 -11.2584 21.35 -12.041 16.2457 TIMING: 3068000 CPU: 8026.64, 0.00256517/step Wall: 8026.64, 0.00256517/step, 4.93938 hours remaining, 209.371094 MB of memory in use. ENERGY: 3068000 587.8533 1818.8375 1705.9103 100.5713 -211909.3408 18091.5940 0.0000 0.0000 34610.7405 -154993.8339 300.1623 -189604.5744 -154902.6561 299.8540 8.3270 35.6188 562785.6504 6.1937 6.2697 LDB: ============= START OF LOAD BALANCING ============== 8030.56 LDB: ============== END OF LOAD BALANCING =============== 8030.56 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8030.56 LDB: ============= START OF LOAD BALANCING ============== 8030.82 LDB: Largest compute 5840 load 0.022421 is 18.7% of average load 0.119675 LDB: Average compute 0.001335 is 1.1% of average load 0.119675 LDB: TIME 8030.83 LOAD: AVG 0.119675 MAX 0.165398 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.309 MB LDB: TIME 8030.83 LOAD: AVG 0.119675 MAX 0.165398 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.512 MB LDB: TIME 8030.83 LOAD: AVG 0.119675 MAX 0.165398 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.512 MB LDB: ============== END OF LOAD BALANCING =============== 8030.83 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8030.83 PRESSURE: 3069000 -164.825 -65.5312 -126.783 -65.5308 37.5761 -140.234 -126.782 -140.234 -18.3864 GPRESSURE: 3069000 -140.151 -55.9369 -72.1729 -60.144 96.519 -166.811 -148.193 -121.033 -5.85534 PRESSAVG: 3069000 -3.95534 2.88063 29.3269 2.88068 25.97 -8.13198 29.3269 -8.13197 -8.27756 GPRESSAVG: 3069000 -4.13435 2.89051 29.6189 3.09256 25.902 -8.4628 29.0817 -7.75488 -8.19987 TIMING: 3069000 CPU: 8029.22, 0.00257556/step Wall: 8029.22, 0.00257556/step, 4.95866 hours remaining, 207.886719 MB of memory in use. ENERGY: 3069000 582.9754 1766.9375 1715.1819 90.4070 -211794.5359 18082.2289 0.0000 0.0000 34411.8940 -155144.9112 298.4378 -189556.8052 -155064.6498 299.6966 -48.5450 -16.4959 563093.2172 4.5790 4.5226 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3070000 WRITING COORDINATES TO RESTART FILE AT STEP 3070000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3070000 -110.583 -30.8684 -7.55962 -30.868 17.6228 221.235 -7.55839 221.235 -104.609 GPRESSURE: 3070000 1.39776 -44.9773 9.44095 35.2826 -10.5015 208.052 74.6405 150.999 -89.3588 PRESSAVG: 3070000 1.68576 -6.27076 -28.6776 -6.27073 -24.9408 -14.3616 -28.6777 -14.3616 13.4404 GPRESSAVG: 3070000 1.83494 -6.28852 -28.7063 -6.2801 -25.0083 -14.2641 -28.7486 -14.4218 13.4183 TIMING: 3070000 CPU: 8031.85, 0.00263866/step Wall: 8031.85, 0.00263866/step, 5.07942 hours remaining, 208.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3070000 587.0032 1802.3784 1716.3722 84.3421 -212145.5197 18101.8482 0.0000 0.0000 34687.5675 -155166.0081 300.8286 -189853.5756 -155073.7912 299.6442 -65.8562 -32.8209 561594.5708 -3.2715 -3.2517 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3070000 WRITING VELOCITIES TO RESTART FILE AT STEP 3070000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3071000 89.2946 80.4554 111.544 80.4564 240.077 -119.611 111.542 -119.612 84.6508 GPRESSURE: 3071000 99.7233 112.802 141.314 54.0464 261.876 -82.4516 85.9274 -103.854 151.318 PRESSAVG: 3071000 15.6591 2.46723 21.6314 2.46722 6.22866 31.0267 21.6314 31.0267 -6.90109 GPRESSAVG: 3071000 15.9418 2.73611 21.297 2.34288 6.20677 30.9337 21.8194 31.2523 -6.86672 TIMING: 3071000 CPU: 8034.43, 0.00257794/step Wall: 8034.43, 0.00257794/step, 4.96182 hours remaining, 208.203125 MB of memory in use. ENERGY: 3071000 593.9255 1795.9481 1713.0386 109.9998 -212311.1171 18469.7150 0.0000 0.0000 34584.9526 -155043.5375 299.9386 -189628.4901 -154946.6965 299.3284 138.0074 170.9723 563103.8838 4.9956 5.0940 PRESSURE: 3072000 -310.764 21.8873 -39.7753 21.8876 -331.077 103.022 -39.7757 103.022 -7.59133 GPRESSURE: 3072000 -326.552 19.5227 -51.1904 8.98914 -247.857 134.828 -67.9885 107.419 23.8025 PRESSAVG: 3072000 -25.1173 -21.9909 -31.5074 -21.9909 30.1646 -7.12671 -31.5074 -7.12671 -11.7871 GPRESSAVG: 3072000 -25.193 -21.9772 -31.4579 -21.7875 30.4802 -7.00317 -31.6978 -7.67327 -12.1256 TIMING: 3072000 CPU: 8036.99, 0.00255846/step Wall: 8036.99, 0.00255846/step, 4.92362 hours remaining, 208.203125 MB of memory in use. ENERGY: 3072000 616.3843 1759.5729 1709.1574 108.2834 -212061.6392 18005.2552 0.0000 0.0000 34612.4042 -155250.5818 300.1767 -189862.9860 -155155.6049 299.7006 -216.4772 -183.5356 563914.6288 -2.2466 -2.2795 LDB: ============= START OF LOAD BALANCING ============== 8040.91 LDB: ============== END OF LOAD BALANCING =============== 8040.91 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8040.91 LDB: ============= START OF LOAD BALANCING ============== 8041.17 LDB: Largest compute 5840 load 0.021996 is 18.4% of average load 0.119688 LDB: Average compute 0.001333 is 1.1% of average load 0.119688 LDB: TIME 8041.18 LOAD: AVG 0.119688 MAX 0.165355 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.352 MB LDB: TIME 8041.18 LOAD: AVG 0.119688 MAX 0.165355 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.352 MB LDB: TIME 8041.18 LOAD: AVG 0.119688 MAX 0.165355 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.352 MB LDB: ============== END OF LOAD BALANCING =============== 8041.18 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8041.18 PRESSURE: 3073000 -2.61066 -82.3551 -126.028 -82.3555 92.2494 -30.9338 -126.028 -30.9334 18.1029 GPRESSURE: 3073000 11.0878 -65.3991 -202.046 -19.6622 109.197 -108.644 -122.761 28.3006 86.662 PRESSAVG: 3073000 -9.19791 21.0271 -10.4727 21.027 9.13393 32.1753 -10.4727 32.1753 0.0449346 GPRESSAVG: 3073000 -9.23699 21.4798 -10.8505 20.831 8.94382 32.0309 -10.3017 32.6502 0.0806755 TIMING: 3073000 CPU: 8039.57, 0.00258104/step Wall: 8039.57, 0.00258104/step, 4.96635 hours remaining, 209.324219 MB of memory in use. ENERGY: 3073000 591.3250 1760.5226 1709.1099 102.9954 -212348.6188 18448.6668 0.0000 0.0000 34495.3050 -155240.6941 299.1612 -189735.9991 -155150.8187 298.8080 35.9139 68.9822 562584.0853 -0.0063 -0.0708 PRESSURE: 3074000 65.1463 -57.7977 -12.6958 -57.7976 38.081 -44.1793 -12.6962 -44.18 413.093 GPRESSURE: 3074000 111.861 -65.704 -1.81635 -1.73584 57.773 -63.4516 5.82298 -115.647 453.599 PRESSAVG: 3074000 41.2011 13.3781 -17.7614 13.3781 -2.54633 -22.8344 -17.7614 -22.8343 -39.6189 GPRESSAVG: 3074000 41.2217 13.0383 -17.7033 13.1105 -2.36718 -22.5111 -17.6177 -23.0827 -39.7558 TIMING: 3074000 CPU: 8042.14, 0.0025656/step Wall: 8042.14, 0.0025656/step, 4.93593 hours remaining, 209.648438 MB of memory in use. ENERGY: 3074000 573.5122 1826.2769 1700.1394 112.3737 -212694.2651 18524.9441 0.0000 0.0000 34720.1226 -155236.8962 301.1109 -189957.0188 -155144.6063 299.3247 172.1069 207.7442 562270.9748 -0.3214 -0.3004 PRESSURE: 3075000 -181.132 -121.201 -91.1105 -121.2 -235.017 13.673 -91.1111 13.6741 -225.528 GPRESSURE: 3075000 -180.44 -157.292 -92.9081 -23.8676 -184.788 49.7971 12.6592 58.6447 -180.258 PRESSAVG: 3075000 18.7751 23.7952 7.35779 23.7952 -35.3245 9.26633 7.35782 9.26631 21.0432 GPRESSAVG: 3075000 18.7987 23.9127 7.74537 23.4194 -35.6073 9.04089 7.05987 9.56021 21.138 TIMING: 3075000 CPU: 8044.7, 0.00256584/step Wall: 8044.7, 0.00256584/step, 4.93567 hours remaining, 209.648438 MB of memory in use. ENERGY: 3075000 599.2097 1827.1489 1753.7944 102.9922 -211989.1482 17799.1369 0.0000 0.0000 34555.4842 -155351.3819 299.6831 -189906.8661 -155262.6600 299.4295 -213.8926 -181.8286 562067.0156 1.4979 1.4431 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3075000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3075000 WRITING COORDINATES TO RESTART FILE AT STEP 3075000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3075000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3076000 -153.367 -48.2574 -22.3032 -48.257 137.888 20.2891 -22.3032 20.2881 -153.153 GPRESSURE: 3076000 -98.3984 79.85 -41.7611 -41.1337 110.779 10.1419 -89.7926 61.1175 -83.4691 PRESSAVG: 3076000 -32.2768 21.1383 -18.5666 21.1384 10.6285 11.1119 -18.5666 11.1119 30.0861 GPRESSAVG: 3076000 -32.2261 20.7558 -18.4753 21.1068 10.6246 10.9288 -18.5281 11.1862 30.0548 TIMING: 3076000 CPU: 8047.28, 0.00258013/step Wall: 8047.28, 0.00258013/step, 4.96245 hours remaining, 209.648438 MB of memory in use. ENERGY: 3076000 589.3327 1789.0162 1755.1458 108.6568 -212260.5252 18184.6101 0.0000 0.0000 34632.1337 -155201.6299 300.3478 -189833.7636 -155111.3370 299.3402 -56.2104 -23.6962 561869.7539 2.8126 2.8178 LDB: ============= START OF LOAD BALANCING ============== 8051.21 LDB: ============== END OF LOAD BALANCING =============== 8051.21 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8051.21 LDB: ============= START OF LOAD BALANCING ============== 8051.47 LDB: Largest compute 5840 load 0.021822 is 18.2% of average load 0.119609 LDB: Average compute 0.001342 is 1.1% of average load 0.119609 LDB: TIME 8051.47 LOAD: AVG 0.119609 MAX 0.165627 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.133 MB LDB: TIME 8051.47 LOAD: AVG 0.119609 MAX 0.165627 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.336 MB LDB: TIME 8051.47 LOAD: AVG 0.119609 MAX 0.165627 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.336 MB LDB: ============== END OF LOAD BALANCING =============== 8051.47 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8051.48 PRESSURE: 3077000 -62.4769 -185.2 -124.609 -185.2 -115.359 -48.8927 -124.609 -48.8926 -79.6263 GPRESSURE: 3077000 -4.42423 -185.763 -143.343 -213.371 -124.038 -40.5066 -91.0877 -48.9792 -37.7757 PRESSAVG: 3077000 -30.7259 -16.8845 -23.9263 -16.8846 -4.68778 6.19633 -23.9263 6.19634 39.7589 GPRESSAVG: 3077000 -30.6321 -17.314 -24.1065 -16.6755 -4.6988 6.23469 -23.8695 5.75706 39.6 TIMING: 3077000 CPU: 8049.86, 0.00257725/step Wall: 8049.86, 0.00257725/step, 4.95619 hours remaining, 207.566406 MB of memory in use. ENERGY: 3077000 580.5686 1787.0214 1701.3701 110.6609 -211947.0293 17953.8894 0.0000 0.0000 34548.9046 -155264.6143 299.6260 -189813.5189 -155173.2993 299.3753 -85.8208 -55.4125 560137.5511 1.4484 1.4231 PRESSURE: 3078000 -162.212 3.91376 6.2372 3.91282 -431.774 54.5035 6.2384 54.5039 -286.199 GPRESSURE: 3078000 -164.66 -11.0281 72.4146 7.22223 -422.348 124.171 3.56486 53.1936 -179.651 PRESSAVG: 3078000 -35.6976 -16.4251 14.0598 -16.4251 -10.9444 -0.77005 14.0598 -0.770044 45.2782 GPRESSAVG: 3078000 -35.9069 -16.3696 13.9728 -16.5242 -10.9689 -1.02049 13.6452 -0.414511 45.2097 TIMING: 3078000 CPU: 8052.43, 0.00257017/step Wall: 8052.43, 0.00257017/step, 4.94187 hours remaining, 207.769531 MB of memory in use. ENERGY: 3078000 559.0717 1794.3464 1723.3713 95.0905 -211576.7203 17819.7177 0.0000 0.0000 34221.3398 -155363.7830 296.7852 -189585.1228 -155272.0044 299.3546 -293.3949 -255.5532 563305.0851 -0.4546 -0.5553 PRESSURE: 3079000 -157.594 296.199 59.2941 296.2 -28.4688 56.7822 59.2945 56.7815 -293.394 GPRESSURE: 3079000 -105.619 313.005 -19.738 288.434 -15.68 24.2826 3.33162 103.987 -268.401 PRESSAVG: 3079000 2.54227 4.08697 -21.4556 4.08695 -11.4059 25.6952 -21.4556 25.6952 -5.05788 GPRESSAVG: 3079000 2.58854 4.29167 -21.4232 4.23054 -11.635 25.4577 -21.1731 25.7407 -4.99796 TIMING: 3079000 CPU: 8055, 0.00257366/step Wall: 8055, 0.00257366/step, 4.94786 hours remaining, 207.769531 MB of memory in use. ENERGY: 3079000 583.5660 1781.7281 1689.6153 105.8035 -212036.4476 18097.0223 0.0000 0.0000 34473.0716 -155305.6408 298.9684 -189778.7124 -155214.4025 298.6775 -159.8188 -129.9000 561657.3428 -4.6405 -4.6815 PRESSURE: 3080000 -69.0337 58.5131 -137.811 58.5126 87.9896 171.727 -137.811 171.726 172.487 GPRESSURE: 3080000 12.7464 8.8043 -200.492 161.896 109.77 140.98 -47.0995 172.987 165.209 PRESSAVG: 3080000 14.0379 -22.012 -3.08737 -22.0119 -18.8793 -14.5767 -3.08735 -14.5767 -0.243649 GPRESSAVG: 3080000 13.9956 -21.901 -2.98814 -21.9538 -18.6303 -14.385 -3.43118 -14.9707 -0.313381 TIMING: 3080000 CPU: 8057.58, 0.00257428/step Wall: 8057.58, 0.00257428/step, 4.94834 hours remaining, 208.054688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3080000 633.5391 1756.5073 1721.9793 95.2921 -212305.7724 18335.8974 0.0000 0.0000 34675.2963 -155087.2608 300.7222 -189762.5572 -154996.1350 299.7123 63.8144 95.9082 559770.4143 -1.6950 -1.6493 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3080000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3080000 WRITING COORDINATES TO RESTART FILE AT STEP 3080000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3080000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 8061.52 LDB: ============== END OF LOAD BALANCING =============== 8061.52 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8061.52 LDB: ============= START OF LOAD BALANCING ============== 8061.78 LDB: Largest compute 5840 load 0.022939 is 19.2% of average load 0.119713 LDB: Average compute 0.001333 is 1.1% of average load 0.119713 LDB: TIME 8061.79 LOAD: AVG 0.119713 MAX 0.166813 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.578 MB LDB: TIME 8061.79 LOAD: AVG 0.119713 MAX 0.166813 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.781 MB LDB: TIME 8061.79 LOAD: AVG 0.119713 MAX 0.166813 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.781 MB LDB: ============== END OF LOAD BALANCING =============== 8061.79 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8061.79 PRESSURE: 3081000 161.266 48.9282 44.0878 48.9279 -92.0359 -77.9779 44.0884 -77.9777 -116.154 GPRESSURE: 3081000 210.705 32.094 39.0056 53.5066 -38.2874 -85.9906 80.701 -19.6625 -122.391 PRESSAVG: 3081000 44.6029 2.07213 4.88896 2.07211 -20.7669 2.23164 4.88893 2.23157 -18.0842 GPRESSAVG: 3081000 44.926 2.1861 4.28782 1.88435 -20.9162 2.52091 5.1381 1.72509 -18.2359 TIMING: 3081000 CPU: 8060.18, 0.00260508/step Wall: 8060.18, 0.00260508/step, 5.00681 hours remaining, 207.562500 MB of memory in use. ENERGY: 3081000 591.4001 1860.4110 1701.7858 103.7814 -212171.0277 18284.8417 0.0000 0.0000 34279.1584 -155349.6493 297.2866 -189628.8077 -155258.5992 299.4714 -15.6413 16.6756 562661.9156 1.9172 1.9246 PRESSURE: 3082000 276.763 -114.124 117.836 -114.124 104.731 -140.729 117.835 -140.727 -123.685 GPRESSURE: 3082000 357.829 -46.0075 104.336 -91.989 89.351 -43.6823 106.699 -151.584 -86.518 PRESSAVG: 3082000 52.9007 -10.1686 20.0345 -10.1686 -14.8136 4.45911 20.0345 4.45906 -57.556 GPRESSAVG: 3082000 52.6872 -10.2683 20.3675 -10.0462 -14.7523 4.14309 20.1104 4.97504 -57.5134 TIMING: 3082000 CPU: 8062.76, 0.00257424/step Wall: 8062.76, 0.00257424/step, 4.94683 hours remaining, 207.773438 MB of memory in use. ENERGY: 3082000 594.8595 1753.8473 1719.5207 86.9764 -212530.9047 18392.2051 0.0000 0.0000 34286.1727 -155697.3232 297.3475 -189983.4959 -155601.4566 298.5367 85.9363 120.2207 562123.6139 -6.4896 -6.5262 PRESSURE: 3083000 114.293 -195.53 -133.647 -195.53 -86.6375 247.053 -133.646 247.053 90.4507 GPRESSURE: 3083000 166.952 -163.753 -117.788 -260.769 -26.3138 244.558 -139.909 272.409 74.9903 PRESSAVG: 3083000 7.56786 6.00487 -5.08713 6.00484 -7.84244 14.5389 -5.08711 14.5389 -4.59101 GPRESSAVG: 3083000 7.32881 5.708 -5.53157 5.66856 -7.92744 14.6188 -4.92839 14.5134 -4.36801 TIMING: 3083000 CPU: 8065.33, 0.00257276/step Wall: 8065.33, 0.00257276/step, 4.94327 hours remaining, 207.773438 MB of memory in use. ENERGY: 3083000 574.1842 1804.1562 1720.2156 97.0006 -212291.3150 18356.9363 0.0000 0.0000 34366.1796 -155372.6426 298.0413 -189738.8221 -155277.9969 298.0263 39.3689 71.8761 562153.0358 -1.6219 -1.6555 PRESSURE: 3084000 79.4255 28.0636 -24.3856 28.0637 -199.288 14.4714 -24.3858 14.4724 174.607 GPRESSURE: 3084000 120.262 -45.5358 30.994 111.429 -182.182 -13.1253 -38.1605 -2.34915 210.149 PRESSAVG: 3084000 20.1136 -13.138 12.1092 -13.138 -7.52375 18.3943 12.1092 18.3944 -28.5795 GPRESSAVG: 3084000 20.2015 -13.0638 13.014 -12.9078 -7.39233 18.6755 11.7364 18.1361 -28.6466 TIMING: 3084000 CPU: 8067.89, 0.00256409/step Wall: 8067.89, 0.00256409/step, 4.9259 hours remaining, 207.773438 MB of memory in use. ENERGY: 3084000 580.1382 1827.6072 1724.8818 97.1163 -212889.0033 18452.1507 0.0000 0.0000 34533.9221 -155673.1870 299.4961 -190207.1091 -155578.2115 299.0862 18.2482 49.4098 560896.6547 -5.3299 -5.2791 LDB: ============= START OF LOAD BALANCING ============== 8071.82 LDB: ============== END OF LOAD BALANCING =============== 8071.82 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8071.82 LDB: ============= START OF LOAD BALANCING ============== 8072.08 LDB: Largest compute 5840 load 0.023033 is 19.2% of average load 0.119690 LDB: Average compute 0.001339 is 1.1% of average load 0.119690 LDB: TIME 8072.08 LOAD: AVG 0.11969 MAX 0.166843 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.703 MB LDB: TIME 8072.08 LOAD: AVG 0.11969 MAX 0.166843 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.906 MB LDB: TIME 8072.08 LOAD: AVG 0.11969 MAX 0.166843 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.906 MB LDB: ============== END OF LOAD BALANCING =============== 8072.08 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8072.09 PRESSURE: 3085000 -182.354 -213.847 -16.6986 -213.847 -172.975 -224.937 -16.6993 -224.937 116.584 GPRESSURE: 3085000 -120.677 -168.689 0.320583 -289.948 -152.451 -321.018 33.8364 -160.2 126.354 PRESSAVG: 3085000 -6.24597 -4.35289 11.9099 -4.35288 -5.42519 20.2532 11.9099 20.2531 9.3729 GPRESSAVG: 3085000 -6.15412 -4.46952 11.2249 -4.09444 -5.32617 20.5539 12.489 20.7332 9.18894 TIMING: 3085000 CPU: 8070.48, 0.00258071/step Wall: 8070.48, 0.00258071/step, 4.95711 hours remaining, 208.523438 MB of memory in use. ENERGY: 3085000 584.3406 1802.3625 1704.8926 109.6714 -211933.9207 17988.2054 0.0000 0.0000 34633.0148 -155111.4334 300.3555 -189744.4482 -155023.0838 299.1350 -79.5817 -48.9250 563360.9786 -0.7661 -0.7638 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3085000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3085000 WRITING COORDINATES TO RESTART FILE AT STEP 3085000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3085000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3086000 -7.94951 223.197 -41.4253 223.198 57.8116 23.8808 -41.4261 23.8799 -10.4511 GPRESSURE: 3086000 -4.30869 223.392 -1.0659 208.356 75.3345 69.7153 -118.734 28.825 64.6059 PRESSAVG: 3086000 -34.8722 -22.6572 6.52194 -22.6572 36.7776 -22.4702 6.52195 -22.4702 4.4527 GPRESSAVG: 3086000 -34.9547 -22.2322 6.71377 -22.983 36.93 -22.3222 6.16498 -22.8871 4.66661 TIMING: 3086000 CPU: 8073.15, 0.0026743/step Wall: 8073.15, 0.0026743/step, 5.13614 hours remaining, 208.867188 MB of memory in use. ENERGY: 3086000 569.8379 1794.1623 1709.8349 107.0508 -211850.0128 18094.3746 0.0000 0.0000 34585.7669 -154988.9855 299.9457 -189574.7524 -154889.2063 300.2769 13.1370 45.2106 562582.4305 2.1193 2.2140 PRESSURE: 3087000 311.128 54.8295 -15.5565 54.8294 181.858 32.3157 -15.5563 32.3179 245.898 GPRESSURE: 3087000 306.681 24.6164 -30.4235 35.5609 223.98 79.6416 25.7279 20.9934 297.143 PRESSAVG: 3087000 3.35225 2.2654 -0.455502 2.26542 -3.60094 8.94668 -0.455499 8.94665 15.3323 GPRESSAVG: 3087000 3.6561 1.66456 -0.736764 2.32656 -3.7708 8.84815 -0.487298 9.02205 15.2797 TIMING: 3087000 CPU: 8075.71, 0.00256235/step Wall: 8075.71, 0.00256235/step, 4.92043 hours remaining, 209.070312 MB of memory in use. ENERGY: 3087000 540.3140 1799.7636 1719.7653 108.4311 -212391.2187 18543.1814 0.0000 0.0000 34542.3014 -155137.4619 299.5688 -189679.7633 -155048.4147 299.8138 246.2947 275.9346 561570.6641 5.0279 5.0550 PRESSURE: 3088000 -88.5699 140.984 -269.715 140.983 54.8941 -72.9185 -269.714 -72.9172 -168.556 GPRESSURE: 3088000 -50.6357 128.331 -344.42 132.436 22.4513 -107.93 -241.546 -115.058 -74.5828 PRESSAVG: 3088000 -0.0245284 -3.34992 -34.7463 -3.34989 -2.86237 30.8104 -34.7463 30.8105 -11.6993 GPRESSAVG: 3088000 -0.0715283 -2.98895 -34.9088 -3.51698 -2.6728 30.4566 -34.6693 31.1219 -11.5264 TIMING: 3088000 CPU: 8078.29, 0.00257759/step Wall: 8078.29, 0.00257759/step, 4.94898 hours remaining, 209.070312 MB of memory in use. ENERGY: 3088000 573.8164 1766.5035 1702.9064 105.0406 -211728.6400 18040.5592 0.0000 0.0000 34597.1983 -154942.6155 300.0448 -189539.8138 -154849.9671 299.8246 -67.4107 -34.2557 563049.5211 -4.8621 -4.7569 LDB: ============= START OF LOAD BALANCING ============== 8082.22 LDB: ============== END OF LOAD BALANCING =============== 8082.22 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8082.22 LDB: ============= START OF LOAD BALANCING ============== 8082.48 LDB: Largest compute 5840 load 0.022560 is 18.8% of average load 0.119695 LDB: Average compute 0.001344 is 1.1% of average load 0.119695 LDB: TIME 8082.48 LOAD: AVG 0.119695 MAX 0.167188 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.438 MB LDB: TIME 8082.48 LOAD: AVG 0.119695 MAX 0.167188 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.641 MB LDB: TIME 8082.48 LOAD: AVG 0.119695 MAX 0.167188 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.641 MB LDB: ============== END OF LOAD BALANCING =============== 8082.48 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8082.49 PRESSURE: 3089000 -101.343 -122.754 -13.078 -122.753 133.294 43.0576 -13.0772 43.0576 57.678 GPRESSURE: 3089000 -87.6818 -181.787 71.0142 -73.396 153.871 131.261 -97.9091 2.30786 115.725 PRESSAVG: 3089000 -15.8269 -18.7924 18.9327 -18.7923 27.5872 24.7566 18.9327 24.7566 -11.1608 GPRESSAVG: 3089000 -16.1186 -18.8019 18.8841 -18.7201 27.4109 24.5043 18.9197 24.7561 -11.0702 TIMING: 3089000 CPU: 8080.87, 0.00258148/step Wall: 8080.87, 0.00258148/step, 4.95573 hours remaining, 208.269531 MB of memory in use. ENERGY: 3089000 598.2316 1804.2640 1698.6463 99.2995 -211678.3811 18084.7510 0.0000 0.0000 34774.4357 -154618.7530 301.5819 -189393.1887 -154529.4783 300.9188 29.8762 60.6381 562477.1141 0.1999 0.0741 PRESSURE: 3090000 -263.83 73.5684 -31.6181 73.5702 -518.566 -73.8869 -31.6183 -73.8869 -82.5931 GPRESSURE: 3090000 -293.386 10.5508 -35.3147 91.2222 -417.976 -13.0578 -48.5234 -78.2861 -52.7389 PRESSAVG: 3090000 1.29692 -22.826 2.36565 -22.826 6.87811 4.60189 2.36562 4.60187 -0.501898 GPRESSAVG: 3090000 1.22515 -22.8084 2.64311 -22.5912 7.20572 4.55824 2.457 4.3841 -0.854937 TIMING: 3090000 CPU: 8083.44, 0.002568/step Wall: 8083.44, 0.002568/step, 4.92914 hours remaining, 208.472656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3090000 625.0019 1780.2540 1718.4873 88.9077 -211245.5262 17780.0811 0.0000 0.0000 34395.5294 -154857.2648 298.2959 -189252.7942 -154762.1272 300.9573 -288.3296 -254.7004 562643.2088 2.5577 2.5253 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3090000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3090000 WRITING COORDINATES TO RESTART FILE AT STEP 3090000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3090000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3091000 -227.326 -2.6789 -101.556 -2.67839 -275.301 -58.7298 -101.556 -58.7289 -98.6897 GPRESSURE: 3091000 -185.146 -9.35193 -48.7487 2.92895 -260.561 -112.095 -100.856 45.0822 -54.643 PRESSAVG: 3091000 -14.5316 -1.90765 -19.0711 -1.90767 -12.4962 25.1954 -19.0711 25.1953 22.7246 GPRESSAVG: 3091000 -14.4115 -2.22424 -19.0282 -1.3112 -12.9147 24.9369 -19.2863 25.2952 22.9164 TIMING: 3091000 CPU: 8086.05, 0.00261151/step Wall: 8086.05, 0.00261151/step, 5.01192 hours remaining, 208.488281 MB of memory in use. ENERGY: 3091000 644.8419 1779.6663 1719.4340 105.2066 -212058.8961 18019.7169 0.0000 0.0000 34608.6349 -155181.3956 300.1440 -189790.0304 -155086.7181 299.9377 -200.4389 -166.7833 562576.0423 -1.4344 -1.4699 PRESSURE: 3092000 -40.7863 -208.173 -41.9826 -208.173 -67.0638 11.5072 -41.9818 11.5061 205.91 GPRESSURE: 3092000 -43.8217 -196.586 -113.461 -202.473 1.65354 66.51 -52.6779 -99.4174 236.548 PRESSAVG: 3092000 -1.14038 8.33547 -1.63794 8.33542 -13.3972 -0.30115 -1.638 -0.301162 -0.657444 GPRESSAVG: 3092000 -1.12789 8.74668 -1.60037 7.62893 -13.2049 0.114947 -1.56516 -0.465435 -0.697596 TIMING: 3092000 CPU: 8088.62, 0.0025679/step Wall: 8088.62, 0.0025679/step, 4.92752 hours remaining, 208.488281 MB of memory in use. ENERGY: 3092000 601.3085 1831.2895 1716.4152 102.6824 -212209.5879 18225.7417 0.0000 0.0000 34551.9472 -155180.2034 299.6524 -189732.1506 -155085.9276 300.4139 32.6867 64.7931 561435.9741 -5.0650 -5.0101 LDB: ============= START OF LOAD BALANCING ============== 8092.54 LDB: ============== END OF LOAD BALANCING =============== 8092.54 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8092.54 LDB: ============= START OF LOAD BALANCING ============== 8092.8 LDB: Largest compute 5840 load 0.021084 is 17.6% of average load 0.119725 LDB: Average compute 0.001331 is 1.1% of average load 0.119725 LDB: TIME 8092.81 LOAD: AVG 0.119725 MAX 0.167862 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.605 MB LDB: TIME 8092.81 LOAD: AVG 0.119725 MAX 0.167862 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.809 MB LDB: TIME 8092.81 LOAD: AVG 0.119725 MAX 0.167862 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.809 MB LDB: ============== END OF LOAD BALANCING =============== 8092.81 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8092.81 PRESSURE: 3093000 -192.849 108.963 12.0929 108.962 88.3942 -2.41443 12.092 -2.41252 64.8319 GPRESSURE: 3093000 -87.0007 57.4684 -12.9296 92.7905 77.4504 2.76599 4.22963 -7.16976 61.6308 PRESSAVG: 3093000 1.55905 -1.66964 -3.02893 -1.66963 -0.995654 -9.34054 -3.02897 -9.34061 13.0764 GPRESSAVG: 3093000 1.60415 -2.30106 -3.419 -1.17544 -1.10359 -9.68264 -2.74004 -8.82742 13.2632 TIMING: 3093000 CPU: 8091.2, 0.00258128/step Wall: 8091.2, 0.00258128/step, 4.95246 hours remaining, 208.210938 MB of memory in use. ENERGY: 3093000 573.4546 1863.7745 1684.3217 103.9273 -212034.8006 18183.4504 0.0000 0.0000 34674.5517 -154951.3205 300.7157 -189625.8722 -154854.1135 300.4869 -13.2076 17.3602 562450.8430 4.5466 4.5879 PRESSURE: 3094000 -162.97 61.1092 -33.1726 61.1095 33.0286 -93.7362 -33.1731 -93.7362 -142.324 GPRESSURE: 3094000 -161.745 10.7466 -47.9329 81.2794 48.4005 -26.2975 62.0279 -73.3346 -48.4184 PRESSAVG: 3094000 22.2075 10.3578 31.3829 10.3578 -29.0334 17.0789 31.3829 17.079 16.491 GPRESSAVG: 3094000 22.1041 10.5639 31.4585 10.6116 -28.9579 17.5226 31.8114 17.115 16.3877 TIMING: 3094000 CPU: 8093.76, 0.0025633/step Wall: 8093.76, 0.0025633/step, 4.91727 hours remaining, 208.210938 MB of memory in use. ENERGY: 3094000 544.2958 1823.1991 1724.4691 100.7324 -212005.6622 17945.2602 0.0000 0.0000 34621.5508 -155246.1548 300.2560 -189867.7056 -155155.6030 299.9868 -90.7553 -53.9211 562209.1920 3.2217 3.1780 PRESSURE: 3095000 161.531 -50.1037 88.4953 -50.1048 251.305 -122.235 88.4952 -122.235 768.533 GPRESSURE: 3095000 209.37 -99.677 112.497 -112.26 314.903 -110.998 77.1149 -124.164 750.542 PRESSAVG: 3095000 13.9676 -24.9344 41.0054 -24.9344 -9.76197 3.95822 41.0054 3.95818 5.18881 GPRESSAVG: 3095000 13.9227 -24.9605 41.108 -24.7944 -9.7803 3.87806 40.3775 3.92885 5.18144 TIMING: 3095000 CPU: 8096.33, 0.00256749/step Wall: 8096.33, 0.00256749/step, 4.92459 hours remaining, 208.210938 MB of memory in use. ENERGY: 3095000 583.6579 1743.8238 1699.8038 109.2420 -213052.6076 18929.9943 0.0000 0.0000 34796.7935 -155189.2922 301.7758 -189986.0857 -155091.1569 298.9621 393.7900 424.9385 560667.5302 3.1315 3.1079 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3095000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3095000 WRITING COORDINATES TO RESTART FILE AT STEP 3095000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3095000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3096000 -86.303 67.0148 100.24 67.0165 191.507 9.54944 100.239 9.54995 -406.861 GPRESSURE: 3096000 -59.5072 56.2663 56.0706 18.624 210.607 -8.71837 72.5728 -40.873 -352.572 PRESSAVG: 3096000 4.74807 8.89492 -22.5708 8.89493 -1.20657 -14.347 -22.5708 -14.347 -14.1813 GPRESSAVG: 3096000 4.96336 8.91831 -22.7206 8.31891 -1.2546 -14.1674 -22.1121 -14.3408 -14.4494 TIMING: 3096000 CPU: 8098.91, 0.00258322/step Wall: 8098.91, 0.00258322/step, 4.95403 hours remaining, 208.335938 MB of memory in use. ENERGY: 3096000 616.7004 1852.6231 1689.6416 106.0847 -212404.5625 18100.9297 0.0000 0.0000 34476.3311 -155562.2520 298.9966 -190038.5831 -155470.9670 299.4409 -100.5525 -67.1574 560502.1070 -3.5466 -3.5802 LDB: ============= START OF LOAD BALANCING ============== 8102.84 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 8102.84 LDB: =============== DONE WITH MIGRATION ================ 8102.84 LDB: ============= START OF LOAD BALANCING ============== 8103.09 LDB: Largest compute 5840 load 0.021829 is 18.2% of average load 0.119711 LDB: Average compute 0.001337 is 1.1% of average load 0.119711 LDB: TIME 8103.1 LOAD: AVG 0.119711 MAX 0.168307 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.688 MB LDB: TIME 8103.1 LOAD: AVG 0.119711 MAX 0.168307 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.758 MB LDB: TIME 8103.1 LOAD: AVG 0.119711 MAX 0.168307 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.758 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8103.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8103.1 PRESSURE: 3097000 -251.678 145.15 -59.9501 145.15 -164.69 24.309 -59.9509 24.3096 -227.571 GPRESSURE: 3097000 -203.317 79.3888 -55.8923 159.6 -198.994 24.3877 85.4108 71.1274 -149.546 PRESSAVG: 3097000 -19.104 -19.8749 -13.6369 -19.8749 -0.186535 -26.349 -13.6369 -26.3489 8.15053 GPRESSAVG: 3097000 -19.1689 -20.0342 -13.8622 -19.17 -0.0425674 -25.8808 -13.6016 -26.613 8.23984 TIMING: 3097000 CPU: 8101.49, 0.00257284/step Wall: 8101.49, 0.00257284/step, 4.93342 hours remaining, 207.460938 MB of memory in use. ENERGY: 3097000 603.0805 1813.8136 1709.6245 95.9769 -212337.4548 18121.6791 0.0000 0.0000 34387.4857 -155605.7944 298.2261 -189993.2801 -155506.9897 298.6249 -214.6461 -183.9524 563216.7270 -3.7133 -3.6572 PRESSURE: 3098000 -317.273 -1.52098 -23.9704 -1.52138 -10.354 -167.857 -23.9716 -167.857 -334.329 GPRESSURE: 3098000 -253.767 -50.813 -14.0171 39.9141 4.69611 -132.129 20.5969 -233.638 -313.302 PRESSAVG: 3098000 -9.16619 -15.7881 -9.90981 -15.7881 -1.09606 -21.3525 -9.9098 -21.3524 19.9139 GPRESSAVG: 3098000 -9.33499 -15.2907 -9.8024 -16.2745 -1.04172 -21.611 -10.1149 -21.2066 20.2209 TIMING: 3098000 CPU: 8104.06, 0.00257166/step Wall: 8104.06, 0.00257166/step, 4.93044 hours remaining, 207.734375 MB of memory in use. ENERGY: 3098000 566.6735 1799.1989 1699.1360 110.0148 -212256.8779 17860.8011 0.0000 0.0000 34387.3453 -155833.7084 298.2249 -190221.0536 -155740.4005 298.4569 -220.6522 -187.4576 561622.2521 3.2172 3.2814 PRESSURE: 3099000 69.29 -49.1746 173.572 -49.1734 144.943 165.19 173.572 165.189 14.2424 GPRESSURE: 3099000 93.7741 -85.9703 114.77 -129.06 162.937 82.4341 173.665 163.49 63.0316 PRESSAVG: 3099000 -36.1648 9.31527 21.9782 9.31531 34.7745 -19.0359 21.9782 -19.0359 -2.59433 GPRESSAVG: 3099000 -35.8577 9.2792 21.9914 9.68155 34.9988 -19.0696 21.8653 -19.1396 -2.86886 TIMING: 3099000 CPU: 8106.63, 0.00257056/step Wall: 8106.63, 0.00257056/step, 4.92763 hours remaining, 207.734375 MB of memory in use. ENERGY: 3099000 596.7759 1786.2957 1727.7302 101.9253 -212903.2975 18556.4141 0.0000 0.0000 34385.0048 -155749.1515 298.2046 -190134.1564 -155649.7492 298.2910 76.1583 106.5809 560410.7571 -1.3282 -1.2426 PRESSURE: 3100000 38.2467 -78.4826 -9.16316 -78.4821 -186.044 -222.291 -9.16331 -222.29 -103.042 GPRESSURE: 3100000 40.7652 -36.469 -6.03237 -205.038 -171.018 -117.148 3.32747 -355.861 -16.5072 PRESSAVG: 3100000 8.82874 10.5568 14.4943 10.5569 -5.28339 -21.1377 14.4943 -21.1377 -2.27948 GPRESSAVG: 3100000 9.06342 10.1472 14.4151 10.4287 -5.57135 -20.9095 15.0417 -21.098 -2.26804 TIMING: 3100000 CPU: 8109.2, 0.00257163/step Wall: 8109.2, 0.00257163/step, 4.92895 hours remaining, 207.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3100000 625.0784 1776.9346 1684.0673 97.6801 -212465.9831 18271.9092 0.0000 0.0000 34227.2520 -155783.0616 296.8365 -190010.3136 -155692.2076 298.3473 -83.6132 -48.9202 561144.9418 0.4220 0.4080 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3100000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3100000 WRITING COORDINATES TO RESTART FILE AT STEP 3100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3100000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 8113.18 LDB: ============== END OF LOAD BALANCING =============== 8113.18 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8113.18 LDB: ============= START OF LOAD BALANCING ============== 8113.44 LDB: Largest compute 5840 load 0.022913 is 19.1% of average load 0.119821 LDB: Average compute 0.001339 is 1.1% of average load 0.119821 LDB: TIME 8113.45 LOAD: AVG 0.119821 MAX 0.16716 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.77 MB LDB: TIME 8113.45 LOAD: AVG 0.119821 MAX 0.16716 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.973 MB LDB: TIME 8113.45 LOAD: AVG 0.119821 MAX 0.16716 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.973 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8113.45 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8113.45 PRESSURE: 3101000 -53.8429 -60.6844 167.931 -60.684 -52.5897 -32.6727 167.931 -32.6718 -137.338 GPRESSURE: 3101000 -39.8075 -35.062 167.859 -70.9411 16.0844 10.5865 96.3575 -0.428316 -134.439 PRESSAVG: 3101000 1.19662 0.0524313 31.011 0.0524331 -32.2316 -14.3214 31.011 -14.3215 21.9441 GPRESSAVG: 3101000 1.09314 -0.390436 31.4045 0.210322 -31.9122 -14.1803 30.8583 -14.0527 21.7375 TIMING: 3101000 CPU: 8111.84, 0.00264158/step Wall: 8111.84, 0.00264158/step, 5.0623 hours remaining, 208.414062 MB of memory in use. ENERGY: 3101000 629.2607 1735.4389 1742.3990 109.3790 -212639.9523 18211.4656 0.0000 0.0000 34479.9021 -155732.1070 299.0276 -190212.0090 -155640.0358 297.5165 -81.2569 -52.7208 561130.1474 -3.0303 -3.0272 PRESSURE: 3102000 133.957 -57.2208 -105.112 -57.2209 -80.4349 -121.103 -105.113 -121.102 -137.702 GPRESSURE: 3102000 124.777 -144.636 -51.9195 -34.7793 -65.0246 -179.067 -113.705 -122.669 -38.7446 PRESSAVG: 3102000 -40.828 -6.81528 23.0237 -6.81524 12.9012 -25.2745 23.0238 -25.2745 13.2862 GPRESSAVG: 3102000 -40.9405 -6.13228 22.8689 -7.00256 12.9485 -25.4853 23.0029 -25.526 13.063 TIMING: 3102000 CPU: 8114.41, 0.00256926/step Wall: 8114.41, 0.00256926/step, 4.92299 hours remaining, 208.484375 MB of memory in use. ENERGY: 3102000 614.9787 1775.4350 1694.5439 108.1023 -212646.0447 18297.2705 0.0000 0.0000 34447.9068 -155707.8075 298.7501 -190155.7143 -155615.8947 298.0919 -28.0601 7.0026 561613.0828 -4.8802 -4.9764 PRESSURE: 3103000 265.684 -33.8205 -32.8885 -33.8203 -69.1131 149.656 -32.8872 149.655 -120.191 GPRESSURE: 3103000 260.844 -30.0135 -72.4861 -61.6475 -52.3753 104.713 11.8106 180.866 -40.0323 PRESSAVG: 3103000 -25.2945 -6.29536 -20.1659 -6.2954 27.0297 -29.3951 -20.1659 -29.3952 7.00142 GPRESSAVG: 3103000 -25.0961 -6.07383 -20.0746 -6.36303 26.5399 -29.0902 -20.1175 -29.6706 7.20467 TIMING: 3103000 CPU: 8116.98, 0.00257067/step Wall: 8116.98, 0.00257067/step, 4.92497 hours remaining, 208.484375 MB of memory in use. ENERGY: 3103000 609.2877 1774.5629 1715.8689 108.0392 -212376.6503 18240.7992 0.0000 0.0000 34454.9619 -155473.1304 298.8113 -189928.0924 -155378.3860 298.5908 25.4601 56.1455 560678.1718 2.9122 2.8828 PRESSURE: 3104000 58.6772 -18.8865 -130.872 -18.8872 13.0959 -160.167 -130.872 -160.168 108.168 GPRESSURE: 3104000 100.192 18.5429 -151.113 -28.7171 19.5321 -196.174 -42.2506 -209.98 174.721 PRESSAVG: 3104000 -9.47639 11.6222 -17.4687 11.6222 9.86715 9.55555 -17.4688 9.55552 19.4732 GPRESSAVG: 3104000 -9.45059 11.579 -17.6458 11.7319 9.77206 9.11911 -17.2062 9.4647 19.6589 TIMING: 3104000 CPU: 8119.55, 0.0025722/step Wall: 8119.55, 0.0025722/step, 4.9272 hours remaining, 208.484375 MB of memory in use. ENERGY: 3104000 603.5425 1760.1500 1714.5308 103.4819 -212457.8314 18281.0832 0.0000 0.0000 34228.3494 -155766.6936 296.8460 -189995.0430 -155672.3197 298.4634 59.9805 98.1484 560561.5558 6.6213 6.6601 LDB: ============= START OF LOAD BALANCING ============== 8123.48 LDB: ============== END OF LOAD BALANCING =============== 8123.48 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8123.48 LDB: ============= START OF LOAD BALANCING ============== 8123.74 LDB: Largest compute 5840 load 0.023973 is 20.0% of average load 0.119722 LDB: Average compute 0.001343 is 1.1% of average load 0.119722 LDB: TIME 8123.74 LOAD: AVG 0.119722 MAX 0.165938 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.695 MB LDB: TIME 8123.74 LOAD: AVG 0.119722 MAX 0.165938 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.719 MB LDB: TIME 8123.74 LOAD: AVG 0.119722 MAX 0.165938 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.719 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8123.74 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8123.75 PRESSURE: 3105000 -139.285 -73.0206 -180.799 -73.0201 -145.234 -8.28298 -180.8 -8.28351 -30.0345 GPRESSURE: 3105000 -107.259 -27.7366 -178.189 -92.5075 -103.983 21.0481 -137.769 19.3289 10.9595 PRESSAVG: 3105000 -34.8274 16.8236 3.0581 16.8236 26.9136 39.175 3.05806 39.175 17.583 GPRESSAVG: 3105000 -34.8254 16.6028 3.18344 16.5376 27.1252 39.138 2.96473 39.3677 17.4747 TIMING: 3105000 CPU: 8122.13, 0.00257966/step Wall: 8122.13, 0.00257966/step, 4.94077 hours remaining, 208.210938 MB of memory in use. ENERGY: 3105000 605.9208 1712.6702 1740.3684 104.6069 -212325.2228 18157.0554 0.0000 0.0000 34513.7802 -155490.8210 299.3214 -190004.6012 -155392.2115 298.9274 -104.8512 -66.7608 562173.9094 3.2231 3.2582 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3105000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3105000 WRITING COORDINATES TO RESTART FILE AT STEP 3105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3106000 -212.025 263.106 33.9079 263.105 -141.409 81.8969 33.9074 81.8968 -184.275 GPRESSURE: 3106000 -208.579 261.532 29.0098 163.759 -91.0904 97.9322 40.6817 64.2442 -137.558 PRESSAVG: 3106000 -5.52586 -29.1005 12.6805 -29.1005 -44.6177 -2.27389 12.6805 -2.27388 40.1896 GPRESSAVG: 3106000 -5.4533 -28.7772 12.7169 -28.9702 -44.4328 -2.01781 12.6407 -2.17532 40.0314 TIMING: 3106000 CPU: 8126.85, 0.00471795/step Wall: 8126.85, 0.00471795/step, 9.03487 hours remaining, 208.281250 MB of memory in use. ENERGY: 3106000 609.2996 1828.5330 1715.4891 100.5238 -211875.4163 17801.9615 0.0000 0.0000 34417.3044 -155402.3050 298.4847 -189819.6093 -155306.9775 299.1618 -179.2361 -145.7426 562830.3329 -3.3180 -3.2849 PRESSURE: 3107000 64.8615 137.269 201.642 137.269 149.531 42.0256 201.641 42.0255 30.3228 GPRESSURE: 3107000 125.573 99.8417 103.841 126.524 159.599 9.29889 107.038 63.873 58.8092 PRESSAVG: 3107000 6.37802 2.64266 38.6913 2.6427 -12.7106 -13.9362 38.6913 -13.9362 13.1451 GPRESSAVG: 3107000 6.30841 2.52117 38.472 3.18155 -12.9028 -13.6736 39.0955 -14.142 13.0751 TIMING: 3107000 CPU: 8129.42, 0.0025632/step Wall: 8129.42, 0.0025632/step, 4.90781 hours remaining, 208.281250 MB of memory in use. ENERGY: 3107000 605.7128 1780.5252 1720.1006 97.3352 -212437.6253 18477.0035 0.0000 0.0000 34521.4875 -155235.4605 299.3882 -189756.9481 -155146.7484 299.2230 81.5717 114.6604 562024.1192 2.2708 2.1602 PRESSURE: 3108000 -51.8678 5.70008 -2.97699 5.70091 -197.3 -132.09 -2.97592 -132.09 -241.845 GPRESSURE: 3108000 -12.723 2.56091 -99.0867 -25.1464 -139.082 -74.0596 24.8599 -107.809 -233.773 PRESSAVG: 3108000 25.7547 0.12172 3.97434 0.121754 -0.21283 27.8388 3.97431 27.8388 -18.737 GPRESSAVG: 3108000 25.6107 0.256044 4.10749 0.358009 -0.180696 27.6312 3.62748 28.206 -18.5604 TIMING: 3108000 CPU: 8131.99, 0.00257147/step Wall: 8131.99, 0.00257147/step, 4.92293 hours remaining, 208.281250 MB of memory in use. ENERGY: 3108000 633.1974 1816.1873 1718.5461 98.6566 -211951.0397 17979.2876 0.0000 0.0000 34500.7654 -155204.3993 299.2085 -189705.1648 -155106.6767 299.6949 -163.6706 -128.5259 562432.8804 2.2683 2.2898 LDB: ============= START OF LOAD BALANCING ============== 8135.91 LDB: ============== END OF LOAD BALANCING =============== 8135.91 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8135.91 LDB: ============= START OF LOAD BALANCING ============== 8136.17 LDB: Largest compute 5840 load 0.023967 is 20.0% of average load 0.119689 LDB: Average compute 0.001347 is 1.1% of average load 0.119689 LDB: TIME 8136.18 LOAD: AVG 0.119689 MAX 0.168652 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.812 MB LDB: TIME 8136.18 LOAD: AVG 0.119689 MAX 0.168652 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.871 MB LDB: TIME 8136.18 LOAD: AVG 0.119689 MAX 0.168652 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.871 MB LDB: ============== END OF LOAD BALANCING =============== 8136.18 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8136.18 PRESSURE: 3109000 -155.339 50.6203 50.9934 50.6202 -278.758 153.005 50.9933 153.006 -116.825 GPRESSURE: 3109000 -117.988 40.358 -37.1373 113.808 -261.241 79.4823 104.511 210.616 -89.727 PRESSAVG: 3109000 -24.0569 23.4776 9.98201 23.4776 -3.69166 9.0511 9.98201 9.05109 18.538 GPRESSAVG: 3109000 -23.881 22.9543 9.99708 23.2983 -3.86673 8.70668 10.2598 9.05995 18.5479 TIMING: 3109000 CPU: 8134.57, 0.00258474/step Wall: 8134.57, 0.00258474/step, 4.94763 hours remaining, 208.429688 MB of memory in use. ENERGY: 3109000 614.2961 1803.6640 1709.0500 100.6072 -211844.2201 17955.5437 0.0000 0.0000 34388.9378 -155272.1213 298.2387 -189661.0591 -155167.7658 299.4037 -183.6405 -156.3188 562583.7672 -3.0702 -3.0666 PRESSURE: 3110000 30.4338 112.53 49.6609 112.53 -82.8326 -20.7169 49.6604 -20.7179 -43.4485 GPRESSURE: 3110000 44.2062 -12.7973 21.3756 191.436 -15.0406 -34.8865 56.6969 -3.28428 -36.6297 PRESSAVG: 3110000 5.45759 26.4943 4.46116 26.4942 5.21467 10.4164 4.46119 10.4164 6.48699 GPRESSAVG: 3110000 5.59261 27.0812 4.15267 26.4349 5.19773 10.1193 4.80834 10.4309 6.51151 TIMING: 3110000 CPU: 8137.15, 0.00257801/step Wall: 8137.15, 0.00257801/step, 4.93402 hours remaining, 208.691406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3110000 566.9943 1805.7674 1718.0369 95.2796 -212297.0793 18360.8736 0.0000 0.0000 34350.9911 -155399.1363 297.9096 -189750.1274 -155304.0866 298.8105 -31.9491 -2.4880 562389.0439 5.7198 5.7673 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3110000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3110000 WRITING COORDINATES TO RESTART FILE AT STEP 3110000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3110000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3111000 -45.1823 -133.619 26.7042 -133.619 279.989 25.8901 26.702 25.8906 -77.4481 GPRESSURE: 3111000 13.2062 -48.8089 49.4652 -157.174 228.724 -77.6134 5.6826 73.3061 21.6863 PRESSAVG: 3111000 -13.5792 -12.8745 -10.0551 -12.8745 -14.0777 -23.3884 -10.0551 -23.3885 3.25141 GPRESSAVG: 3111000 -13.7485 -13.2292 -10.2516 -12.7957 -14.0349 -23.092 -10.0838 -23.4765 3.29938 TIMING: 3111000 CPU: 8139.74, 0.00258602/step Wall: 8139.74, 0.00258602/step, 4.94863 hours remaining, 208.703125 MB of memory in use. ENERGY: 3111000 574.6768 1791.5912 1720.4805 100.3689 -212832.3003 18559.8254 0.0000 0.0000 34688.6290 -155396.7286 300.8378 -190085.3577 -155302.8560 299.1899 52.4527 87.8723 562031.7100 -8.1352 -8.1613 PRESSURE: 3112000 54.3836 -115.083 -47.621 -115.083 380.401 -220.744 -47.6215 -220.744 215.939 GPRESSURE: 3112000 133.806 -98.2676 -75.0821 -29.4435 420.113 -256.86 -8.57432 -81.2449 203.006 PRESSAVG: 3112000 3.75804 19.8341 -7.45786 19.8341 -26.834 8.07388 -7.45783 8.07387 26.207 GPRESSAVG: 3112000 3.75648 19.6784 -7.12033 20.0938 -27.0313 8.07626 -7.79367 8.14882 26.0552 TIMING: 3112000 CPU: 8142.31, 0.00257321/step Wall: 8142.31, 0.00257321/step, 4.9234 hours remaining, 208.703125 MB of memory in use. ENERGY: 3112000 606.1386 1814.7273 1701.2635 108.9415 -213358.3886 18829.1853 0.0000 0.0000 34378.6352 -155919.4971 298.1494 -190298.1324 -155830.7416 298.6465 216.9080 252.3082 561499.0243 1.0437 0.9268 LDB: ============= START OF LOAD BALANCING ============== 8146.24 LDB: ============== END OF LOAD BALANCING =============== 8146.24 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8146.24 LDB: ============= START OF LOAD BALANCING ============== 8146.5 LDB: Largest compute 5840 load 0.024688 is 20.6% of average load 0.119724 LDB: Average compute 0.001350 is 1.1% of average load 0.119724 LDB: TIME 8146.5 LOAD: AVG 0.119724 MAX 0.168315 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.441 MB LDB: TIME 8146.5 LOAD: AVG 0.119724 MAX 0.168315 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.645 MB LDB: TIME 8146.5 LOAD: AVG 0.119724 MAX 0.168315 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.645 MB LDB: ============== END OF LOAD BALANCING =============== 8146.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8146.51 PRESSURE: 3113000 22.0702 -113.821 183.93 -113.821 13.6846 22.1948 183.929 22.1956 -272.3 GPRESSURE: 3113000 41.765 -34.0325 127.966 -204.398 45.5846 5.6624 232.435 158.999 -225.808 PRESSAVG: 3113000 -51.0007 2.23004 7.84883 2.23003 65.6197 -4.22334 7.8488 -4.22334 -23.9368 GPRESSAVG: 3113000 -51.0469 2.3421 7.80001 2.13007 65.7867 -4.25107 7.85238 -4.13859 -24.0628 TIMING: 3113000 CPU: 8144.9, 0.0025905/step Wall: 8144.9, 0.0025905/step, 4.95577 hours remaining, 207.511719 MB of memory in use. ENERGY: 3113000 629.8200 1749.1828 1720.9854 99.1848 -212695.6814 18416.8638 0.0000 0.0000 34441.8346 -155637.8101 298.6975 -190079.6446 -155555.4971 297.7584 -78.8485 -46.1529 561372.4120 -3.1059 -3.1077 PRESSURE: 3114000 -174.792 -115.732 -52.8964 -115.732 -31.9804 5.66834 -52.8955 5.66975 270.857 GPRESSURE: 3114000 -138.14 -85.4881 -4.38346 -92.5978 8.11214 53.1304 -83.3053 -127.536 289.071 PRESSAVG: 3114000 9.54235 -12.8058 -2.52303 -12.8058 0.131544 -0.2355 -2.52302 -0.235561 -37.4174 GPRESSAVG: 3114000 9.5517 -12.4995 -3.06897 -12.7789 -0.120053 -0.684983 -2.67808 -0.00790306 -37.2513 TIMING: 3114000 CPU: 8147.47, 0.00257303/step Wall: 8147.47, 0.00257303/step, 4.92163 hours remaining, 207.714844 MB of memory in use. ENERGY: 3114000 605.5502 1731.9008 1708.1461 93.1241 -212354.4785 18232.1998 0.0000 0.0000 34645.8759 -155337.6816 300.4670 -189983.5575 -155243.7413 298.7659 21.3616 53.0145 560838.0649 -9.2478 -9.2732 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3115000 WRITING COORDINATES TO RESTART FILE AT STEP 3115000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3115000 -160.363 -101.55 150.265 -101.55 -181.358 124.277 150.265 124.275 11.955 GPRESSURE: 3115000 -115.274 -135.622 162.21 -70.2406 -116.229 85.319 70.9202 144.976 8.22201 PRESSAVG: 3115000 -46.558 -12.0194 -20.843 -12.0194 -6.16943 14.9741 -20.8431 14.9741 45.7834 GPRESSAVG: 3115000 -46.8346 -12.5182 -20.4442 -11.9078 -6.14762 15.0134 -20.6451 14.8053 45.6629 TIMING: 3115000 CPU: 8150.1, 0.00263239/step Wall: 8150.1, 0.00263239/step, 5.03444 hours remaining, 207.714844 MB of memory in use. ENERGY: 3115000 628.5651 1774.4052 1705.4786 99.3511 -212081.2830 18026.2168 0.0000 0.0000 34531.6695 -155315.5966 299.4765 -189847.2662 -155220.3993 299.9279 -109.9217 -74.4267 561115.6952 -2.3147 -2.4398 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3115000 WRITING VELOCITIES TO RESTART FILE AT STEP 3115000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3116000 93.1654 -40.3192 -93.2303 -40.3186 21.794 -201.12 -93.2299 -201.122 -133.379 GPRESSURE: 3116000 149.184 -18.799 -73.3539 -171.458 37.0766 -217.884 -77.0401 -90.2208 -98.4099 PRESSAVG: 3116000 -23.3764 25.0347 -26.1226 25.0347 -13.7075 -21.4677 -26.1226 -21.4677 30.0382 GPRESSAVG: 3116000 -23.353 25.2046 -26.31 25.1993 -13.5669 -21.7522 -26.1473 -21.2399 29.7155 TIMING: 3116000 CPU: 8152.68, 0.00257608/step Wall: 8152.68, 0.00257608/step, 4.92603 hours remaining, 207.714844 MB of memory in use. ENERGY: 3116000 613.1540 1739.8476 1723.0372 97.2827 -211997.6963 18180.1231 0.0000 0.0000 34470.4802 -155173.7715 298.9459 -189644.2517 -155085.3194 299.3897 -6.1399 29.2836 562125.7961 -2.3486 -2.4015 LDB: ============= START OF LOAD BALANCING ============== 8156.61 LDB: ============== END OF LOAD BALANCING =============== 8156.61 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8156.61 LDB: ============= START OF LOAD BALANCING ============== 8156.87 LDB: Largest compute 5840 load 0.024672 is 20.6% of average load 0.119674 LDB: Average compute 0.001345 is 1.1% of average load 0.119674 LDB: TIME 8156.87 LOAD: AVG 0.119674 MAX 0.165121 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 210.27 MB LDB: TIME 8156.87 LOAD: AVG 0.119674 MAX 0.165121 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.473 MB LDB: TIME 8156.87 LOAD: AVG 0.119674 MAX 0.165121 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.473 MB LDB: ============== END OF LOAD BALANCING =============== 8156.87 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8156.88 PRESSURE: 3117000 190.121 -98.8892 -57.061 -98.8892 29.3418 -6.718 -57.0606 -6.71695 172.524 GPRESSURE: 3117000 255.92 -111.375 -92.858 -49.2302 40.6383 48.4334 11.6763 22.2793 207.662 PRESSAVG: 3117000 -1.70292 9.56873 -10.9747 9.56878 -26.804 22.4944 -10.9747 22.4945 32.7461 GPRESSAVG: 3117000 -1.31517 9.74535 -11.1836 9.20657 -27.121 23.0036 -10.7462 22.8648 32.6706 TIMING: 3117000 CPU: 8155.27, 0.00259072/step Wall: 8155.27, 0.00259072/step, 4.95332 hours remaining, 208.054688 MB of memory in use. ENERGY: 3117000 569.2868 1767.9855 1715.1465 101.4662 -212562.1603 18385.4596 0.0000 0.0000 34725.7125 -155297.1033 301.1594 -190022.8158 -155196.6225 299.3615 130.6625 168.0734 561367.7601 1.4131 1.4115 PRESSURE: 3118000 -62.2816 30.859 158.552 30.8592 -142.974 -30.4092 158.552 -30.4092 101.768 GPRESSURE: 3118000 -27.5032 19.9657 164.51 68.8121 -95.4281 -88.084 63.4155 47.3223 113.671 PRESSAVG: 3118000 34.7842 33.889 -25.8811 33.889 -2.69687 9.98222 -25.8811 9.98222 -25.6391 GPRESSAVG: 3118000 34.4425 33.5552 -25.6294 34.185 -2.41594 9.60275 -26.0207 9.6009 -25.6619 TIMING: 3118000 CPU: 8157.85, 0.00257745/step Wall: 8157.85, 0.00257745/step, 4.92722 hours remaining, 208.257812 MB of memory in use. ENERGY: 3118000 595.3591 1810.5524 1688.8361 101.3128 -212310.7076 18208.6711 0.0000 0.0000 34603.9649 -155302.0113 300.1035 -189905.9762 -155207.9958 299.4752 -34.4957 -3.0869 563041.9396 2.1494 2.1216 PRESSURE: 3119000 -9.51351 -19.345 66.1399 -19.3463 71.281 21.7228 66.1397 21.7223 111.056 GPRESSURE: 3119000 32.696 -82.9903 89.8862 40.7383 124.634 46.3285 119.454 16.7084 107.624 PRESSAVG: 3119000 -10.4307 26.7292 23.827 26.7292 -4.3565 1.40504 23.827 1.40507 18.4676 GPRESSAVG: 3119000 -10.542 26.4636 23.5249 26.225 -4.24165 1.62421 23.9627 1.10235 18.1673 TIMING: 3119000 CPU: 8160.42, 0.00257105/step Wall: 8160.42, 0.00257105/step, 4.91428 hours remaining, 208.257812 MB of memory in use. ENERGY: 3119000 595.0592 1834.7004 1715.2654 100.2650 -212536.9075 18360.2567 0.0000 0.0000 34551.4500 -155379.9108 299.6481 -189931.3608 -155289.5712 299.7878 57.6078 88.3178 562098.9451 1.2268 1.1279 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3120000 WRITING COORDINATES TO RESTART FILE AT STEP 3120000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3120000 -60.7775 258.761 -168.343 258.762 43.0807 -85.3696 -168.341 -85.3715 -90.0351 GPRESSURE: 3120000 15.5773 205.03 -182.161 285.118 80.7292 -13.2135 -148.792 -57.0796 -109.262 PRESSAVG: 3120000 13.4029 17.659 -12.4186 17.659 20.7389 -17.3973 -12.4186 -17.3973 -16.6472 GPRESSAVG: 3120000 13.3858 18.1513 -12.3332 17.9071 20.7715 -17.2433 -12.7462 -16.6793 -16.9019 TIMING: 3120000 CPU: 8163.02, 0.00260217/step Wall: 8163.02, 0.00260217/step, 4.97304 hours remaining, 208.257812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3120000 583.5598 1839.6147 1718.3578 111.1657 -212691.4483 18325.4989 0.0000 0.0000 34613.9716 -155499.2798 300.1903 -190113.2514 -155412.0873 299.7151 -35.9106 -4.3186 561862.0330 5.8315 5.7518 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3120000 WRITING VELOCITIES TO RESTART FILE AT STEP 3120000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 8166.95 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 8166.95 LDB: =============== DONE WITH MIGRATION ================ 8166.96 LDB: ============= START OF LOAD BALANCING ============== 8167.21 LDB: Largest compute 5840 load 0.026023 is 21.8% of average load 0.119639 LDB: Average compute 0.001345 is 1.1% of average load 0.119639 LDB: TIME 8167.22 LOAD: AVG 0.119639 MAX 0.16729 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.781 MB LDB: TIME 8167.22 LOAD: AVG 0.119639 MAX 0.16729 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.988 MB LDB: TIME 8167.22 LOAD: AVG 0.119639 MAX 0.16729 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.988 MB LDB: ============== END OF LOAD BALANCING =============== 8167.22 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8167.22 PRESSURE: 3121000 -222.443 86.8298 129.448 86.8293 -4.39455 -35.7506 129.447 -35.7495 123.321 GPRESSURE: 3121000 -180.587 71.1134 103.135 25.0278 22.2599 -51.241 122.82 51.048 155.085 PRESSAVG: 3121000 54.1079 15.6251 5.89519 15.6251 -8.30078 -7.29615 5.89522 -7.29613 -28.9148 GPRESSAVG: 3121000 54.1074 15.2965 5.63501 15.4743 -8.11245 -7.63772 6.53683 -7.36104 -28.904 TIMING: 3121000 CPU: 8165.61, 0.00259053/step Wall: 8165.61, 0.00259053/step, 4.95007 hours remaining, 209.898438 MB of memory in use. ENERGY: 3121000 650.5398 1812.0480 1719.6387 85.5882 -212349.6644 18251.5336 0.0000 0.0000 34361.0814 -155469.2346 297.9971 -189830.3160 -155376.0427 298.6265 -34.5057 -1.0808 562058.2545 5.6308 5.6970 PRESSURE: 3122000 83.9166 100.465 10.6114 100.464 299.182 -261.357 10.6108 -261.356 -199.026 GPRESSURE: 3122000 157.214 152.713 -1.76032 25.734 278.471 -218.299 10.4543 -277.778 -147.18 PRESSAVG: 3122000 -15.361 13.9418 -1.97476 13.9418 7.27233 0.852125 -1.97474 0.85212 0.38662 GPRESSAVG: 3122000 -15.2702 13.6264 -2.01296 14.0613 6.9544 0.825463 -2.3324 1.2519 0.79434 TIMING: 3122000 CPU: 8168.18, 0.00257244/step Wall: 8168.18, 0.00257244/step, 4.91478 hours remaining, 210.140625 MB of memory in use. ENERGY: 3122000 585.5655 1772.9047 1698.8224 104.0416 -212610.0333 18251.1298 0.0000 0.0000 34668.1843 -155529.3851 300.6605 -190197.5694 -155433.1112 298.9224 61.3574 96.1683 561538.5409 -2.5674 -2.5071 PRESSURE: 3123000 -179.968 5.78331 -154.571 5.78319 -37.1801 32.5769 -154.572 32.5779 176.381 GPRESSURE: 3123000 -102.689 -19.4006 -92.3196 6.7204 -11.1231 -42.7789 -204.926 99.592 168.926 PRESSAVG: 3123000 -7.01702 -9.14895 -7.06307 -9.14893 36.9718 -17.0557 -7.06306 -17.0557 -18.9177 GPRESSAVG: 3123000 -7.0083 -8.96021 -6.83612 -9.35075 37.2877 -16.5713 -7.35826 -17.7743 -19.2525 TIMING: 3123000 CPU: 8170.76, 0.00257371/step Wall: 8170.76, 0.00257371/step, 4.91651 hours remaining, 210.140625 MB of memory in use. ENERGY: 3123000 586.4176 1813.5742 1704.9829 106.8899 -212752.0236 18207.9734 0.0000 0.0000 34625.6824 -155706.5032 300.2919 -190332.1856 -155612.3644 298.7837 -13.5889 18.3712 560613.4995 3.6790 3.6756 PRESSURE: 3124000 -252.443 85.6469 -14.5297 85.6481 -437.888 200.996 -14.5287 200.995 -134.583 GPRESSURE: 3124000 -223.692 103.666 -72.0039 56.7075 -391.877 137.373 104.59 212.278 -105.397 PRESSAVG: 3124000 5.72622 17.2762 -5.3666 17.2762 17.0302 22.5969 -5.36661 22.5969 -7.25462 GPRESSAVG: 3124000 6.02219 17.4289 -5.27053 17.14 17.0536 22.7455 -4.62202 22.8946 -7.4459 TIMING: 3124000 CPU: 8173.33, 0.00257478/step Wall: 8173.33, 0.00257478/step, 4.91784 hours remaining, 210.140625 MB of memory in use. ENERGY: 3124000 599.8067 1728.2624 1736.2418 108.9103 -212033.1142 17881.6698 0.0000 0.0000 34475.6892 -155502.5340 298.9911 -189978.2233 -155402.0335 298.7911 -274.9712 -240.3222 562268.5139 5.1673 5.2100 LDB: ============= START OF LOAD BALANCING ============== 8177.26 LDB: ============== END OF LOAD BALANCING =============== 8177.26 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8177.26 LDB: ============= START OF LOAD BALANCING ============== 8177.52 LDB: Largest compute 5840 load 0.024311 is 20.3% of average load 0.119696 LDB: Average compute 0.001347 is 1.1% of average load 0.119696 LDB: TIME 8177.52 LOAD: AVG 0.119696 MAX 0.166712 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.824 MB LDB: TIME 8177.52 LOAD: AVG 0.119696 MAX 0.166712 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.891 MB LDB: TIME 8177.52 LOAD: AVG 0.119696 MAX 0.166712 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.891 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8177.52 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8177.53 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3125000 WRITING COORDINATES TO RESTART FILE AT STEP 3125000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3125000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3125000 -54.4568 175.094 131.135 175.095 -2.30282 21.2586 131.134 21.2579 -92.0873 GPRESSURE: 3125000 -54.1675 42.6298 99.277 229.371 -1.25905 33.6068 65.4559 -20.5775 -7.57609 PRESSAVG: 3125000 13.9858 4.34755 -3.58074 4.34757 -18.1524 -29.9174 -3.58074 -29.9175 -0.34424 GPRESSAVG: 3125000 13.8981 4.55308 -3.32084 4.5379 -18.2709 -30.2776 -4.33002 -30.0928 -0.133509 TIMING: 3125000 CPU: 8175.94, 0.00260204/step Wall: 8175.94, 0.00260204/step, 4.96918 hours remaining, 206.730469 MB of memory in use. ENERGY: 3125000 630.2830 1843.8572 1705.8330 114.7432 -212458.0339 18258.5624 0.0000 0.0000 34563.5960 -155341.1591 299.7534 -189904.7551 -155249.2086 299.2169 -49.6157 -21.0009 561926.1488 -1.5036 -1.5021 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3125000 PRESSURE: 3126000 -3.30357 69.9337 -43.7681 69.934 2.95671 90.9256 -43.7692 90.9248 -124.436 GPRESSURE: 3126000 -36.5545 116.624 -60.1272 87.404 43.7575 61.5257 -40.9788 176.08 -30.4288 PRESSAVG: 3126000 -34.342 39.7922 -19.0142 39.7922 23.5822 6.2385 -19.0141 6.2385 25.9521 GPRESSAVG: 3126000 -34.5366 39.4184 -19.6246 40.1438 23.5614 6.33641 -18.3627 6.53329 26.1233 TIMING: 3126000 CPU: 8178.51, 0.00257497/step Wall: 8178.51, 0.00257497/step, 4.91676 hours remaining, 206.730469 MB of memory in use. ENERGY: 3126000 617.7662 1808.4387 1735.1971 108.7069 -212594.7238 18369.0978 0.0000 0.0000 34704.2739 -155251.2431 300.9735 -189955.5170 -155165.4721 299.8680 -41.5944 -7.7419 561736.8045 5.0641 5.0494 PRESSURE: 3127000 91.4182 -18.9807 103.838 -18.9819 -18.6189 21.6215 103.837 21.6204 65.2019 GPRESSURE: 3127000 102.99 -12.0604 44.7232 5.8324 68.585 84.7321 182.013 -35.8944 56.6675 PRESSAVG: 3127000 -26.4955 41.9391 18.3546 41.9391 33.2749 37.0831 18.3546 37.0831 -14.8809 GPRESSAVG: 3127000 -26.2686 41.8814 18.6319 41.8931 33.4667 37.462 18.3835 36.6379 -15.3208 TIMING: 3127000 CPU: 8181.08, 0.00257264/step Wall: 8181.08, 0.00257264/step, 4.9116 hours remaining, 206.730469 MB of memory in use. ENERGY: 3127000 600.9601 1807.6012 1750.0978 103.8979 -212183.8736 18180.0230 0.0000 0.0000 34540.6909 -155200.6028 299.5548 -189741.2937 -155103.6437 299.7520 46.0004 76.0808 560806.5409 -2.7005 -2.7076 PRESSURE: 3128000 187.83 -116.094 27.7945 -116.094 72.5584 -70.6493 27.795 -70.6504 -2.54053 GPRESSURE: 3128000 226.936 -90.4913 83.8209 -177.517 92.6513 1.51999 16.5713 -49.9002 26.6002 PRESSAVG: 3128000 21.052 6.888 10.6583 6.888 -29.9159 9.73159 10.6583 9.73155 -6.91813 GPRESSAVG: 3128000 21.0138 6.9554 10.5357 6.44868 -29.7809 9.29534 10.7548 9.81165 -7.09643 TIMING: 3128000 CPU: 8183.65, 0.00256797/step Wall: 8183.65, 0.00256797/step, 4.90196 hours remaining, 206.800781 MB of memory in use. ENERGY: 3128000 604.5240 1846.4888 1756.5555 101.7010 -212614.3162 18502.4581 0.0000 0.0000 34747.8184 -155054.7703 301.3511 -189802.5887 -154959.9130 299.6743 85.9493 115.3959 560991.9754 -5.2607 -5.2879 LDB: ============= START OF LOAD BALANCING ============== 8187.57 LDB: ============== END OF LOAD BALANCING =============== 8187.57 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8187.58 LDB: ============= START OF LOAD BALANCING ============== 8187.83 LDB: Largest compute 5840 load 0.022511 is 18.8% of average load 0.119716 LDB: Average compute 0.001341 is 1.1% of average load 0.119716 LDB: TIME 8187.84 LOAD: AVG 0.119716 MAX 0.167891 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.277 MB LDB: TIME 8187.84 LOAD: AVG 0.119716 MAX 0.167891 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.48 MB LDB: TIME 8187.84 LOAD: AVG 0.119716 MAX 0.167891 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.48 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8187.84 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8187.84 PRESSURE: 3129000 -117.797 -126.82 -24.9785 -126.821 58.4041 -73.2534 -24.9799 -73.2547 -214.57 GPRESSURE: 3129000 -97.2967 -142.779 -7.82921 -116.128 92.2314 -85.5721 -62.2743 -43.8957 -164.904 PRESSAVG: 3129000 72.3004 -21.2175 -13.9747 -21.2175 -40.6644 -26.9726 -13.9747 -26.9726 -13.4587 GPRESSAVG: 3129000 72.6323 -21.2758 -13.7564 -21.0308 -40.7336 -26.8293 -14.2218 -26.7314 -13.6381 TIMING: 3129000 CPU: 8186.23, 0.00257896/step Wall: 8186.23, 0.00257896/step, 4.92224 hours remaining, 207.687500 MB of memory in use. ENERGY: 3129000 639.8651 1773.5902 1722.8305 97.8988 -212478.2411 18252.3177 0.0000 0.0000 34548.0406 -155443.6982 299.6185 -189991.7388 -155359.7846 299.9205 -91.3209 -56.6564 562685.8134 6.0591 6.0869 PRESSURE: 3130000 -147.058 39.5117 58.6642 39.512 -260.809 45.9429 58.6637 45.9428 -250.19 GPRESSURE: 3130000 -84.321 60.162 4.12192 33.0816 -235.012 27.0765 76.5044 50.7741 -244.682 PRESSAVG: 3130000 -58.31 -48.1317 -20.4053 -48.1317 14.0668 -6.26075 -20.4054 -6.26079 20.7927 GPRESSAVG: 3130000 -58.7126 -48.1295 -20.5336 -48.1691 14.0276 -6.42418 -20.2681 -6.156 20.9326 TIMING: 3130000 CPU: 8188.8, 0.00256972/step Wall: 8188.8, 0.00256972/step, 4.90389 hours remaining, 207.792969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3130000 602.8377 1778.9284 1681.9436 101.4777 -212407.8925 17971.2003 0.0000 0.0000 34644.1587 -155627.3463 300.4521 -190271.5050 -155528.5847 298.7686 -219.3525 -188.0049 562080.0128 -7.8168 -7.9175 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3130000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3130000 WRITING COORDINATES TO RESTART FILE AT STEP 3130000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3130000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3131000 22.7855 148.642 -100.887 148.642 161.392 -66.2472 -100.886 -66.2465 -14.1193 GPRESSURE: 3131000 76.0784 100.163 -96.5919 145.586 178.907 -36.6689 -51.4369 -98.5483 10.891 PRESSAVG: 3131000 -15.9894 21.2488 -22.385 21.2488 7.01266 3.11771 -22.385 3.11771 9.9516 GPRESSAVG: 3131000 -16.0475 20.6082 -21.9613 21.3152 7.0584 3.12004 -22.509 3.39863 10.0669 TIMING: 3131000 CPU: 8191.46, 0.00265828/step Wall: 8191.46, 0.00265828/step, 5.07215 hours remaining, 207.917969 MB of memory in use. ENERGY: 3131000 605.8825 1809.5679 1715.6910 100.3048 -212728.3272 18440.3740 0.0000 0.0000 34633.1053 -155423.4016 300.3562 -190056.5069 -155330.5299 298.8516 56.6859 88.6254 561177.0964 0.3250 0.3593 PRESSURE: 3132000 -1.78787 100.581 32.4863 100.581 77.3282 120.351 32.4859 120.35 70.9023 GPRESSURE: 3132000 36.0577 67.897 30.9939 31.0365 120.125 149.828 83.0912 86.762 94.0608 PRESSAVG: 3132000 -8.08789 12.7957 0.9773 12.7957 -7.90897 -1.1144 0.977335 -1.11444 11.6959 GPRESSAVG: 3132000 -7.70134 12.9005 0.942628 12.6022 -7.94154 -1.19584 0.921086 -1.33471 11.5787 TIMING: 3132000 CPU: 8194.03, 0.00257221/step Wall: 8194.03, 0.00257221/step, 4.90721 hours remaining, 207.917969 MB of memory in use. ENERGY: 3132000 640.6213 1802.2263 1725.6749 113.0700 -212123.4985 18322.1449 0.0000 0.0000 34282.3834 -155237.3778 297.3146 -189519.7612 -155145.2762 299.5185 48.8142 83.4146 561945.1968 -1.4336 -1.3547 LDB: ============= START OF LOAD BALANCING ============== 8197.95 LDB: ============== END OF LOAD BALANCING =============== 8197.95 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8197.96 LDB: ============= START OF LOAD BALANCING ============== 8198.21 LDB: Largest compute 5840 load 0.026083 is 21.8% of average load 0.119685 LDB: Average compute 0.001342 is 1.1% of average load 0.119685 LDB: TIME 8198.22 LOAD: AVG 0.119685 MAX 0.165871 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.621 MB LDB: TIME 8198.22 LOAD: AVG 0.119685 MAX 0.165871 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.824 MB LDB: TIME 8198.22 LOAD: AVG 0.119685 MAX 0.165871 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.824 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8198.22 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8198.23 PRESSURE: 3133000 192.304 -17.6031 74.2702 -17.6034 -86.3405 -17.0014 74.271 -17.002 -101.469 GPRESSURE: 3133000 215.026 33.7768 73.5556 -34.092 -61.1883 -61.8811 -8.0611 24.7321 -58.9528 PRESSAVG: 3133000 25.0526 -28.8388 -31.9325 -28.8388 6.3633 6.77532 -31.9325 6.77531 -34.7524 GPRESSAVG: 3133000 24.5955 -28.5207 -31.9886 -28.7501 6.88678 7.13816 -32.2279 6.69188 -34.8524 TIMING: 3133000 CPU: 8196.62, 0.00259019/step Wall: 8196.62, 0.00259019/step, 4.9408 hours remaining, 209.226562 MB of memory in use. ENERGY: 3133000 601.0043 1796.9194 1690.8420 93.8174 -212352.7714 18277.6418 0.0000 0.0000 34539.3491 -155353.1974 299.5431 -189892.5465 -155261.1797 299.4760 1.4981 31.6284 562440.3151 -1.1121 -1.1234 PRESSURE: 3134000 -188.85 116.684 -36.8889 116.684 -321.377 -29.99 -36.8877 -29.9898 -169.065 GPRESSURE: 3134000 -114.926 96.4583 -90.3429 107.042 -305.114 -24.2576 -35.0757 -53.3835 -168.315 PRESSAVG: 3134000 -17.0402 18.649 -6.14186 18.649 -2.82478 -6.40857 -6.14187 -6.40861 20.2668 GPRESSAVG: 3134000 -16.9146 18.7787 -5.8666 18.7617 -2.91724 -6.48082 -6.04308 -6.44961 20.3609 TIMING: 3134000 CPU: 8199.19, 0.00257202/step Wall: 8199.19, 0.00257202/step, 4.90542 hours remaining, 209.359375 MB of memory in use. ENERGY: 3134000 580.5970 1769.6343 1717.1337 107.8579 -211746.1942 17902.2549 0.0000 0.0000 34357.7167 -155310.9998 297.9679 -189668.7165 -155219.8684 299.0881 -226.4309 -196.1182 563620.8214 0.1339 0.1764 PRESSURE: 3135000 -51.9632 91.2725 -109.201 91.2726 -168.345 91.4439 -109.2 91.4438 46.8186 GPRESSURE: 3135000 11.6184 214.76 -101.403 -64.685 -146.123 101.087 -32.3099 7.12314 60.4202 PRESSAVG: 3135000 41.7301 -8.87199 -17.8938 -8.87198 -8.01622 5.72365 -17.8938 5.72365 -22.1349 GPRESSAVG: 3135000 41.7554 -8.77746 -18.0379 -8.97643 -8.12401 5.41746 -17.6329 5.6506 -21.9438 TIMING: 3135000 CPU: 8201.77, 0.002574/step Wall: 8201.77, 0.002574/step, 4.90848 hours remaining, 209.343750 MB of memory in use. ENERGY: 3135000 589.2593 1823.9680 1680.7122 88.4007 -212120.0403 18249.1534 0.0000 0.0000 34407.2234 -155281.3232 298.3973 -189688.5466 -155187.6169 299.3705 -57.8298 -24.6949 564184.2327 3.8597 3.8958 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3135000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3135000 WRITING COORDINATES TO RESTART FILE AT STEP 3135000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3135000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3136000 301.864 137.763 -84.4702 137.763 -239.245 -41.2304 -84.4701 -41.2286 6.14838 GPRESSURE: 3136000 359.125 46.5821 4.94368 169.725 -217.513 -3.21842 -142.961 -112.669 29.7448 PRESSAVG: 3136000 -21.1599 0.0177422 9.51574 0.017763 23.3373 8.68781 9.51571 8.68781 -5.34927 GPRESSAVG: 3136000 -21.332 0.0571229 9.51086 0.116828 23.757 9.02746 9.47237 8.35762 -5.49227 TIMING: 3136000 CPU: 8204.41, 0.00264212/step Wall: 8204.41, 0.00264212/step, 5.03765 hours remaining, 209.359375 MB of memory in use. ENERGY: 3136000 593.2165 1774.6675 1703.3695 103.2158 -212685.0169 18339.7138 0.0000 0.0000 34649.1139 -155521.7199 300.4951 -190170.8338 -155432.4160 299.8776 22.9224 57.1188 559000.1213 -1.0573 -1.0224 LDB: ============= START OF LOAD BALANCING ============== 8208.34 LDB: ============== END OF LOAD BALANCING =============== 8208.34 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8208.34 LDB: ============= START OF LOAD BALANCING ============== 8208.6 LDB: Largest compute 5840 load 0.024748 is 20.7% of average load 0.119712 LDB: Average compute 0.001346 is 1.1% of average load 0.119712 LDB: TIME 8208.6 LOAD: AVG 0.119712 MAX 0.16752 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.184 MB LDB: TIME 8208.6 LOAD: AVG 0.119712 MAX 0.16752 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.438 MB LDB: TIME 8208.6 LOAD: AVG 0.119712 MAX 0.16752 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.438 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8208.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8208.61 PRESSURE: 3137000 89.1769 18.0112 193.639 18.0117 45.9237 -85.0207 193.639 -85.0215 47.0983 GPRESSURE: 3137000 118.662 -50.0036 142.339 76.8491 96.4903 -55.0402 240.538 -120.862 65.4601 PRESSAVG: 3137000 15.8663 -14.4901 12.5858 -14.4901 -4.01247 -3.48417 12.5858 -3.48416 -13.0484 GPRESSAVG: 3137000 16.3051 -15.026 12.53 -14.1104 -4.35411 -3.32597 12.8517 -2.84936 -13.0409 TIMING: 3137000 CPU: 8207, 0.00259162/step Wall: 8207, 0.00259162/step, 4.94063 hours remaining, 208.945312 MB of memory in use. ENERGY: 3137000 648.8725 1765.6761 1708.9005 96.5351 -212666.7155 18580.5787 0.0000 0.0000 34467.6175 -155398.5352 298.9211 -189866.1526 -155299.6869 299.2461 60.7329 93.5375 561937.7587 -0.3982 -0.3633 PRESSURE: 3138000 -167.089 45.1182 60.845 45.1178 -157.53 182.911 60.8463 182.91 -54.0429 GPRESSURE: 3138000 -98.1733 58.6454 102.228 -66.7721 -128.031 202.86 60.734 174.528 -56.8368 PRESSAVG: 3138000 13.6335 4.34126 40.8855 4.34126 -51.1581 -11.0034 40.8855 -11.0033 30.2737 GPRESSAVG: 3138000 13.6603 4.82086 41.502 4.11752 -50.9621 -10.9765 40.2639 -11.2422 30.4261 TIMING: 3138000 CPU: 8209.57, 0.00257253/step Wall: 8209.57, 0.00257253/step, 4.90353 hours remaining, 208.945312 MB of memory in use. ENERGY: 3138000 593.3383 1731.7234 1722.8366 90.6188 -212511.4679 18229.0099 0.0000 0.0000 34616.8331 -155527.1079 300.2151 -190143.9410 -155423.0246 298.7015 -126.2205 -94.3470 561349.1984 -2.4170 -2.2919 PRESSURE: 3139000 138.862 19.349 8.01958 19.3504 -5.5599 84.6776 8.01876 84.6767 -11.739 GPRESSURE: 3139000 153.514 93.5162 2.50821 -40.7792 5.88028 94.4317 -62.7121 146.419 61.07 PRESSAVG: 3139000 -11.2727 31.501 17.944 31.5009 -30.2185 10.1403 17.944 10.1403 39.5209 GPRESSAVG: 3139000 -11.4727 31.8231 17.7193 31.5646 -30.0761 10.2909 18.4279 9.61954 39.7725 TIMING: 3139000 CPU: 8212.15, 0.00257376/step Wall: 8212.15, 0.00257376/step, 4.90516 hours remaining, 208.933594 MB of memory in use. ENERGY: 3139000 614.1097 1800.9502 1722.7659 106.8259 -212153.7796 18151.7703 0.0000 0.0000 34566.5234 -155190.8342 299.7788 -189757.3577 -155095.7892 299.5705 40.5210 73.4881 562315.8276 -0.6568 -0.5921 PRESSURE: 3140000 -13.9315 23.7737 320.391 23.774 81.5389 -41.2632 320.391 -41.2631 -103.844 GPRESSURE: 3140000 -15.4445 -18.0726 367.022 66.3079 95.6844 -38.8509 284.094 -64.9973 -31.2552 PRESSAVG: 3140000 5.79814 23.9106 26.7869 23.9106 39.691 26.7212 26.7869 26.7212 -19.2534 GPRESSAVG: 3140000 6.11369 23.5592 26.7623 23.6696 39.7858 26.5776 26.3522 26.641 -19.3493 TIMING: 3140000 CPU: 8214.72, 0.00257627/step Wall: 8214.72, 0.00257626/step, 4.90922 hours remaining, 208.945312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3140000 602.8509 1760.5555 1719.1674 98.8342 -212132.6239 18363.9637 0.0000 0.0000 34201.4808 -155385.7714 296.6130 -189587.2522 -155287.3126 299.3754 -12.0788 16.3282 563736.3625 8.7453 8.8501 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3140000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3140000 WRITING COORDINATES TO RESTART FILE AT STEP 3140000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3140000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 8218.67 LDB: ============== END OF LOAD BALANCING =============== 8218.67 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8218.67 LDB: ============= START OF LOAD BALANCING ============== 8218.92 LDB: Largest compute 5840 load 0.023197 is 19.4% of average load 0.119800 LDB: Average compute 0.001348 is 1.1% of average load 0.119800 LDB: TIME 8218.93 LOAD: AVG 0.1198 MAX 0.164357 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.797 MB LDB: TIME 8218.93 LOAD: AVG 0.1198 MAX 0.164357 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.801 MB LDB: TIME 8218.93 LOAD: AVG 0.1198 MAX 0.164357 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.801 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8218.93 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8218.93 PRESSURE: 3141000 -103.027 -31.9182 38.7225 -31.9197 117.834 -165.036 38.7233 -165.034 -85.1811 GPRESSURE: 3141000 -53.4332 -32.5288 75.1746 -65.3381 113.412 -229.637 -67.8748 -142.6 -37.4156 PRESSAVG: 3141000 18.8529 2.14496 -0.761536 2.14499 0.663563 -24.516 -0.761536 -24.516 -25.1741 GPRESSAVG: 3141000 18.7627 1.72579 -0.796606 1.97891 1.029 -24.3956 -0.844063 -24.3914 -25.3238 TIMING: 3141000 CPU: 8217.33, 0.00260384/step Wall: 8217.33, 0.00260384/step, 4.96103 hours remaining, 208.496094 MB of memory in use. ENERGY: 3141000 613.1364 1819.2406 1708.1137 111.0853 -212374.9891 18285.4272 0.0000 0.0000 34560.2996 -155277.6862 299.7248 -189837.9858 -155185.3804 298.7726 -23.4581 7.5212 562919.0406 -1.8859 -1.8440 PRESSURE: 3142000 164.89 -52.061 -62.8296 -52.0607 159.938 -105.307 -62.8299 -105.308 -17.3875 GPRESSURE: 3142000 226.372 -146.713 -6.2874 52.0406 181.747 -107.142 -60.0444 -88.0288 4.67519 PRESSAVG: 3142000 33.0434 -8.83736 -1.33115 -8.83736 -11.3403 -6.88284 -1.33115 -6.88286 -19.3918 GPRESSAVG: 3142000 32.951 -8.20581 -1.77787 -8.77018 -11.676 -7.05145 -0.951396 -6.95172 -19.0411 TIMING: 3142000 CPU: 8219.9, 0.0025708/step Wall: 8219.9, 0.0025708/step, 4.89737 hours remaining, 208.554688 MB of memory in use. ENERGY: 3142000 627.3393 1817.2521 1722.1781 105.2360 -212581.4435 18385.2643 0.0000 0.0000 34463.7291 -155460.4445 298.8873 -189924.1736 -155374.1337 299.6988 102.4799 137.5979 560346.4346 0.7704 0.7446 PRESSURE: 3143000 -117.897 -73.5084 85.7093 -73.508 -339.094 56.7405 85.7099 56.7401 -135.95 GPRESSURE: 3143000 -78.683 -185.103 13.4188 -64.8193 -336.826 -1.25572 87.8243 143.254 -80.3093 PRESSAVG: 3143000 26.7826 -7.01368 4.15301 -7.01365 -8.35374 -25.2304 4.15302 -25.2304 -12.2435 GPRESSAVG: 3143000 26.9451 -7.14946 4.09546 -7.39507 -7.89309 -25.1301 4.08284 -24.922 -12.4428 TIMING: 3143000 CPU: 8222.46, 0.00256714/step Wall: 8222.46, 0.00256714/step, 4.88969 hours remaining, 208.566406 MB of memory in use. ENERGY: 3143000 595.4933 1814.5096 1727.5643 110.9651 -212134.7158 17949.3146 0.0000 0.0000 34432.7237 -155504.1451 298.6184 -189936.8688 -155417.6981 299.0079 -197.6469 -165.2728 562553.1724 2.0618 2.2031 PRESSURE: 3144000 -80.8229 5.42762 -54.828 5.42776 82.7521 2.5222 -54.8278 2.52208 195.237 GPRESSURE: 3144000 -5.67161 20.0695 -166.783 7.72081 163.67 13.2877 23.0255 24.8512 157.618 PRESSAVG: 3144000 -8.19674 24.3727 -2.94036 24.3727 26.2189 0.94085 -2.94036 0.940842 -8.78076 GPRESSAVG: 3144000 -7.86664 24.165 -2.44763 24.8375 26.1005 1.27493 -3.41544 0.912395 -8.95596 TIMING: 3144000 CPU: 8225.04, 0.00257472/step Wall: 8225.04, 0.00257472/step, 4.90342 hours remaining, 208.566406 MB of memory in use. ENERGY: 3144000 589.2907 1797.8322 1727.4377 97.5477 -212426.2643 18395.1350 0.0000 0.0000 34601.3224 -155217.6986 300.0806 -189819.0210 -155124.8594 299.4232 65.7222 105.2055 561409.2301 3.0805 3.0926 LDB: ============= START OF LOAD BALANCING ============== 8228.96 LDB: ============== END OF LOAD BALANCING =============== 8228.96 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8228.97 LDB: ============= START OF LOAD BALANCING ============== 8229.22 LDB: Largest compute 5840 load 0.022203 is 18.5% of average load 0.119721 LDB: Average compute 0.001348 is 1.1% of average load 0.119721 LDB: TIME 8229.23 LOAD: AVG 0.119721 MAX 0.165392 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.227 MB LDB: TIME 8229.23 LOAD: AVG 0.119721 MAX 0.165392 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.305 MB LDB: TIME 8229.23 LOAD: AVG 0.119721 MAX 0.165392 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.305 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8229.23 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8229.23 PRESSURE: 3145000 -335.662 -49.5604 291.586 -49.5601 -120.856 80.8594 291.586 80.8593 -265.931 GPRESSURE: 3145000 -280.51 -11.3831 274.661 -66.0901 -69.0535 83.8371 239.084 91.1793 -261.133 PRESSAVG: 3145000 35.8418 -16.0493 -1.21338 -16.0493 -22.2205 -3.04 -1.21339 -3.04001 -19.3006 GPRESSAVG: 3145000 35.8424 -15.9882 -1.91133 -16.2191 -22.1621 -3.26863 -0.938438 -2.93599 -19.2795 TIMING: 3145000 CPU: 8227.63, 0.0025892/step Wall: 8227.63, 0.0025892/step, 4.93027 hours remaining, 207.445312 MB of memory in use. ENERGY: 3145000 609.0009 1790.1526 1711.8594 99.8302 -212152.1664 17852.1172 0.0000 0.0000 34448.7554 -155640.4506 298.7575 -190089.2060 -155551.7063 299.3020 -240.8163 -203.5655 562478.2867 -1.8931 -1.8664 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3145000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3145000 WRITING COORDINATES TO RESTART FILE AT STEP 3145000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3145000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3146000 -270.566 73.261 62.9184 73.2597 -12.9603 35.244 62.9188 35.2423 -197.726 GPRESSURE: 3146000 -248.711 95.0666 41.42 82.559 40.8488 90.492 67.3963 -17.1717 -174.668 PRESSAVG: 3146000 -34.7829 -12.9175 -9.8819 -12.9175 0.155077 38.3659 -9.88191 38.3659 31.6418 GPRESSAVG: 3146000 -35.0917 -13.1158 -9.73662 -13.1834 0.0770161 38.2635 -10.2267 38.2255 31.5761 TIMING: 3146000 CPU: 8232.05, 0.00442266/step Wall: 8232.05, 0.00442266/step, 8.42026 hours remaining, 207.445312 MB of memory in use. ENERGY: 3146000 615.6839 1777.0917 1706.0537 96.8258 -212201.4816 18126.7701 0.0000 0.0000 34265.4680 -155613.5884 297.1679 -189879.0564 -155517.8242 298.2267 -160.4175 -127.5099 562339.5815 -0.9953 -1.1462 PRESSURE: 3147000 -416.916 -63.697 -66.3621 -63.6978 79.3779 -44.5812 -66.3618 -44.5809 -158.553 GPRESSURE: 3147000 -374.173 -143.35 -38.998 -7.74004 157.384 -28.4527 -94.5234 -51.8722 -183.3 PRESSAVG: 3147000 -20.6117 4.81157 15.8963 4.81156 10.7919 8.3973 15.8963 8.39726 12.1028 GPRESSAVG: 3147000 -20.5034 4.85581 15.824 4.75132 10.8995 8.26841 16.0192 8.41325 12.2145 TIMING: 3147000 CPU: 8234.62, 0.00256967/step Wall: 8234.62, 0.00256967/step, 4.89166 hours remaining, 207.445312 MB of memory in use. ENERGY: 3147000 599.3893 1826.5215 1705.1585 104.4042 -212252.6999 18093.0966 0.0000 0.0000 34523.0207 -155401.1092 299.4015 -189924.1298 -155303.6297 299.2985 -165.3637 -133.3631 562682.0520 0.7610 0.8702 PRESSURE: 3148000 -81.6473 -7.15565 34.6169 -7.15633 -238.234 160.817 34.6156 160.818 -158.062 GPRESSURE: 3148000 -59.9379 63.3184 104.208 -29.7359 -170.866 139.771 52.8146 216.831 -141.992 PRESSAVG: 3148000 -0.410854 -38.556 0.963832 -38.556 27.7742 16.9752 0.963804 16.9752 -15.1939 GPRESSAVG: 3148000 -0.215975 -38.6327 0.914233 -38.2593 27.7359 17.0978 1.14008 16.6717 -15.2058 TIMING: 3148000 CPU: 8237.18, 0.00256382/step Wall: 8237.18, 0.00256382/step, 4.8798 hours remaining, 207.445312 MB of memory in use. ENERGY: 3148000 599.6205 1824.7138 1691.9207 108.4329 -212054.9365 17990.8067 0.0000 0.0000 34665.3675 -155174.0745 300.6360 -189839.4419 -155079.5229 299.1955 -159.3144 -124.2652 561018.1850 4.0565 4.1047 LDB: ============= START OF LOAD BALANCING ============== 8241.11 LDB: ============== END OF LOAD BALANCING =============== 8241.11 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8241.11 LDB: ============= START OF LOAD BALANCING ============== 8241.37 LDB: Largest compute 5840 load 0.022390 is 18.7% of average load 0.119700 LDB: Average compute 0.001348 is 1.1% of average load 0.119700 LDB: TIME 8241.37 LOAD: AVG 0.1197 MAX 0.163036 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.73 MB LDB: TIME 8241.37 LOAD: AVG 0.1197 MAX 0.163036 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.809 MB LDB: TIME 8241.37 LOAD: AVG 0.1197 MAX 0.163036 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.809 MB LDB: ============== END OF LOAD BALANCING =============== 8241.37 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8241.38 PRESSURE: 3149000 369.819 5.70183 -93.8765 5.70079 44.6068 74.8578 -93.8764 74.8576 118.403 GPRESSURE: 3149000 425.532 -30.8084 -115.146 87.2857 92.1314 61.7565 -86.724 56.3121 118.689 PRESSAVG: 3149000 -16.1504 23.1022 -45.667 23.1022 -8.76075 -11.9275 -45.6671 -11.9275 21.6141 GPRESSAVG: 3149000 -16.1846 23.2505 -45.6728 23.1123 -8.73388 -11.9636 -45.5957 -11.6751 21.6819 TIMING: 3149000 CPU: 8239.77, 0.00258485/step Wall: 8239.77, 0.00258485/step, 4.91912 hours remaining, 207.183594 MB of memory in use. ENERGY: 3149000 611.3692 1773.6262 1740.6157 103.5191 -212861.1072 18607.4813 0.0000 0.0000 34486.2028 -155538.2929 299.0822 -190024.4957 -155435.6719 299.8070 177.6096 212.1176 561008.2258 -1.0990 -1.0788 PRESSURE: 3150000 -227.326 3.99978 -40.4881 4.00018 228.076 43.3781 -40.4885 43.3784 -93.8379 GPRESSURE: 3150000 -161.828 43.9432 -90.3323 -113.929 183.377 -35.5828 36.1917 107.025 -17.839 PRESSAVG: 3150000 26.4801 -15.0666 -9.67087 -15.0667 -9.25596 -4.26199 -9.67089 -4.26198 -15.8933 GPRESSAVG: 3150000 26.3913 -14.8174 -9.54431 -15.2902 -9.35349 -4.42182 -10.1161 -4.21846 -16.0113 TIMING: 3150000 CPU: 8242.33, 0.00256225/step Wall: 8242.33, 0.00256225/step, 4.8754 hours remaining, 207.500000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3150000 621.7226 1792.2516 1724.2391 118.4839 -212018.6808 17989.3074 0.0000 0.0000 34302.0934 -155470.5826 297.4855 -189772.6761 -155375.2417 298.4595 -31.0292 1.2364 560789.7430 0.4436 0.3422 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3150000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3150000 WRITING COORDINATES TO RESTART FILE AT STEP 3150000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3150000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3151000 -287.346 -6.5293 43.8981 -6.52847 -199.086 -18.3484 43.8976 -18.3487 5.46027 GPRESSURE: 3151000 -247.772 -32.2571 -4.06137 69.7615 -139.116 -33.8492 -9.27147 20.0059 -4.98838 PRESSAVG: 3151000 -24.5804 2.1334 -2.4961 2.13337 7.83059 7.89747 -2.49608 7.89745 24.2541 GPRESSAVG: 3151000 -24.7051 1.9283 -2.21914 2.32855 8.01399 8.00146 -2.44815 7.58703 24.3317 TIMING: 3151000 CPU: 8244.95, 0.00261863/step Wall: 8244.95, 0.00261863/step, 4.98193 hours remaining, 207.500000 MB of memory in use. ENERGY: 3151000 601.8775 1835.5498 1709.5128 98.7388 -212432.6465 18201.0080 0.0000 0.0000 34609.5477 -155376.4119 300.1519 -189985.9596 -155276.7761 299.5070 -160.3240 -130.6252 561889.1047 2.5014 2.5469 PRESSURE: 3152000 64.9972 29.9259 124.213 29.9263 -230.291 19.6909 124.213 19.6918 50.7636 GPRESSURE: 3152000 92.122 90.8571 106.675 32.6434 -134.821 75.1409 122.786 32.0077 24.9274 PRESSAVG: 3152000 -21.378 -4.62992 -18.0507 -4.62992 -19.0872 27.2612 -18.0507 27.2612 23.1733 GPRESSAVG: 3152000 -21.247 -4.52729 -18.4662 -4.73179 -19.1823 27.2007 -17.7607 27.1371 23.1616 TIMING: 3152000 CPU: 8247.52, 0.00257191/step Wall: 8247.52, 0.00257191/step, 4.89234 hours remaining, 207.500000 MB of memory in use. ENERGY: 3152000 614.8069 1817.9292 1707.6687 102.7807 -212082.2524 18158.7755 0.0000 0.0000 34402.1757 -155278.1156 298.3535 -189680.2913 -155187.7761 299.4684 -38.1768 -5.9238 562957.4514 -5.7640 -5.7559 LDB: ============= START OF LOAD BALANCING ============== 8251.45 LDB: ============== END OF LOAD BALANCING =============== 8251.45 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8251.45 LDB: ============= START OF LOAD BALANCING ============== 8251.71 LDB: Largest compute 5840 load 0.023409 is 19.6% of average load 0.119676 LDB: Average compute 0.001352 is 1.1% of average load 0.119676 LDB: TIME 8251.71 LOAD: AVG 0.119676 MAX 0.164234 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.953 MB LDB: TIME 8251.71 LOAD: AVG 0.119676 MAX 0.164234 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.031 MB LDB: TIME 8251.71 LOAD: AVG 0.119676 MAX 0.164234 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.031 MB LDB: ============== END OF LOAD BALANCING =============== 8251.71 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8251.72 PRESSURE: 3153000 -57.7862 143.059 -1.7154 143.06 -119.412 -116.61 -1.71575 -116.612 -41.4809 GPRESSURE: 3153000 -32.1416 145.273 -0.646441 164.364 -63.3175 -63.2909 30.5054 -194.25 -9.70332 PRESSAVG: 3153000 28.4791 -5.57666 -2.82662 -5.57666 -28.9066 35.6009 -2.82664 35.601 -7.98767 GPRESSAVG: 3153000 28.4374 -6.23908 -2.74876 -5.20998 -28.6646 35.8267 -3.02075 36.0057 -8.02846 TIMING: 3153000 CPU: 8250.1, 0.00257969/step Wall: 8250.1, 0.00257969/step, 4.90643 hours remaining, 209.187500 MB of memory in use. ENERGY: 3153000 565.8908 1796.3234 1678.6035 103.0016 -212177.9002 17982.1297 0.0000 0.0000 34658.4763 -155393.4750 300.5763 -190051.9513 -155297.4564 298.8408 -72.8931 -35.0542 560980.3096 -2.8051 -2.7519 PRESSURE: 3154000 -282.06 -52.8517 128.968 -52.8522 24.8641 31.7798 128.968 31.7788 -79.1804 GPRESSURE: 3154000 -226.415 -130.488 139.562 -71.5902 43.4409 35.6835 106.395 13.2548 -46.9125 PRESSAVG: 3154000 15.1579 0.660993 -13.3412 0.661021 -7.90368 5.93688 -13.3412 5.93685 -22.0117 GPRESSAVG: 3154000 15.1488 1.29389 -12.8533 0.00262398 -7.90207 5.81168 -13.6734 5.72377 -22.3203 TIMING: 3154000 CPU: 8252.67, 0.00256648/step Wall: 8252.67, 0.00256648/step, 4.88059 hours remaining, 209.390625 MB of memory in use. ENERGY: 3154000 597.9879 1795.5636 1730.1571 111.8746 -212147.4744 18056.8424 0.0000 0.0000 34589.9081 -155265.1408 299.9816 -189855.0488 -155170.6903 299.2322 -112.1253 -76.6287 561773.9821 -4.9192 -5.0245 PRESSURE: 3155000 141.279 -2.7855 91.3771 -2.78571 -103.797 158.157 91.3792 158.157 -58.6685 GPRESSURE: 3155000 173.685 37.9846 78.9051 71.6898 -82.8385 177.457 156.546 204.624 -22.4714 PRESSAVG: 3155000 3.94183 -17.0587 -2.26969 -17.0587 -4.91737 -0.48976 -2.26969 -0.489668 -2.05015 GPRESSAVG: 3155000 3.78763 -17.6567 -2.86873 -16.9113 -5.5055 -0.521477 -2.19708 -0.43417 -1.66665 TIMING: 3155000 CPU: 8255.24, 0.00257466/step Wall: 8255.24, 0.00257466/step, 4.89542 hours remaining, 209.390625 MB of memory in use. ENERGY: 3155000 594.8515 1829.2671 1726.2145 103.3015 -212086.2378 18053.5213 0.0000 0.0000 34599.2710 -155179.8109 300.0628 -189779.0818 -155098.7328 299.5941 -7.0622 22.7919 559777.3582 -1.0086 -1.1282 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3155000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3155000 WRITING COORDINATES TO RESTART FILE AT STEP 3155000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3155000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3156000 189.176 50.1024 40.8177 50.1038 115.204 99.2488 40.817 99.2486 26.3513 GPRESSURE: 3156000 197.655 27.497 71.6197 -5.27662 142.419 21.5496 2.83204 124.505 82.6537 PRESSAVG: 3156000 1.87162 -11.7356 19.8324 -11.7356 -8.61641 32.5173 19.8324 32.5173 14.9025 GPRESSAVG: 3156000 1.87809 -11.8246 20.0225 -11.6096 -8.59644 32.4844 20.0933 32.4177 14.6277 TIMING: 3156000 CPU: 8257.83, 0.00258306/step Wall: 8257.83, 0.00258305/step, 4.91067 hours remaining, 209.515625 MB of memory in use. ENERGY: 3156000 587.6160 1809.3984 1764.6412 110.9906 -212370.9776 18343.5775 0.0000 0.0000 34559.1158 -155195.6380 299.7146 -189754.7538 -155091.9004 299.8252 110.2440 140.9091 560807.1295 2.7192 2.6364 LDB: ============= START OF LOAD BALANCING ============== 8261.75 LDB: ============== END OF LOAD BALANCING =============== 8261.75 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8261.75 LDB: ============= START OF LOAD BALANCING ============== 8262.01 LDB: Largest compute 5840 load 0.023374 is 19.5% of average load 0.119744 LDB: Average compute 0.001346 is 1.1% of average load 0.119744 LDB: TIME 8262.01 LOAD: AVG 0.119744 MAX 0.163778 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.16 MB LDB: TIME 8262.01 LOAD: AVG 0.119744 MAX 0.163778 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.238 MB LDB: TIME 8262.01 LOAD: AVG 0.119744 MAX 0.163778 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.238 MB LDB: ============== END OF LOAD BALANCING =============== 8262.02 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8262.02 PRESSURE: 3157000 19.0161 -33.4365 -150.905 -33.4372 -92.5309 -112.837 -150.906 -112.837 -135.257 GPRESSURE: 3157000 64.7214 9.30882 -222.552 23.0972 -63.4505 -72.1995 -87.8068 -119.889 -115.489 PRESSAVG: 3157000 27.9287 -6.61677 -7.32004 -6.61677 -14.4112 9.69662 -7.32007 9.69666 -13.8438 GPRESSAVG: 3157000 27.8121 -6.13026 -7.14703 -6.96669 -14.3988 9.74067 -7.25824 9.64787 -13.7809 TIMING: 3157000 CPU: 8260.41, 0.00258022/step Wall: 8260.41, 0.00258022/step, 4.90456 hours remaining, 206.621094 MB of memory in use. ENERGY: 3157000 588.3290 1840.2782 1743.0015 101.3546 -212361.9397 18237.1254 0.0000 0.0000 34257.7517 -155594.0995 297.1010 -189851.8511 -155506.9816 299.3200 -69.5906 -38.0726 561787.1650 -0.1088 -0.1225 PRESSURE: 3158000 -160.739 24.7734 144.45 24.7726 29.2993 -55.181 144.45 -55.1805 -70.4481 GPRESSURE: 3158000 -137.636 -20.6126 126.51 -10.5423 90.6875 -45.205 112.553 -55.3011 -51.0989 PRESSAVG: 3158000 -20.9178 -13.3002 -29.3791 -13.3002 16.2043 19.4129 -29.3791 19.413 -2.77941 GPRESSAVG: 3158000 -20.963 -13.6972 -29.9149 -12.7956 16.0409 19.2116 -29.536 19.6231 -2.70133 TIMING: 3158000 CPU: 8262.97, 0.00256647/step Wall: 8262.97, 0.00256647/step, 4.87773 hours remaining, 206.621094 MB of memory in use. ENERGY: 3158000 615.6414 1795.4449 1714.2609 100.4378 -212623.3709 18233.2628 0.0000 0.0000 34450.3444 -155713.9786 298.7713 -190164.3230 -155630.0092 298.5961 -67.2959 -32.6823 560857.7932 -2.4976 -2.5412 PRESSURE: 3159000 -156.461 8.18984 -152.319 8.19041 41.8582 18.6377 -152.32 18.6378 -81.8715 GPRESSURE: 3159000 -108.289 -20.6453 -134.481 -22.4512 35.5269 -3.00693 -143.917 58.5504 -31.5361 PRESSAVG: 3159000 -24.5596 4.97376 13.109 4.97381 7.71729 -9.3233 13.109 -9.32333 19.573 GPRESSAVG: 3159000 -24.6575 5.22526 13.1594 4.58192 7.77337 -8.98368 13.0856 -9.42773 19.6427 TIMING: 3159000 CPU: 8265.54, 0.00256819/step Wall: 8265.54, 0.00256819/step, 4.88027 hours remaining, 206.621094 MB of memory in use. ENERGY: 3159000 590.5624 1805.7713 1729.5820 103.0630 -212602.8653 18296.5991 0.0000 0.0000 34459.0890 -155618.1984 298.8471 -190077.2875 -155518.8997 298.5560 -65.4916 -34.7660 561725.4320 0.9102 0.9195 PRESSURE: 3160000 -49.1336 -31.3095 -48.905 -31.3102 69.0869 61.7916 -48.9047 61.791 -223.995 GPRESSURE: 3160000 -29.9104 -50.5187 -81.6341 26.5322 133.205 78.9988 -62.1474 14.2813 -194.135 PRESSAVG: 3160000 -36.083 8.11183 -18.2895 8.1118 51.9942 22.0242 -18.2895 22.0242 6.58888 GPRESSAVG: 3160000 -35.8626 8.2718 -18.4983 8.33865 51.9558 21.8831 -18.3734 21.8036 6.43336 TIMING: 3160000 CPU: 8268.11, 0.00257356/step Wall: 8268.11, 0.00257356/step, 4.88977 hours remaining, 206.621094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3160000 620.5227 1815.4022 1709.5009 98.6157 -212865.2245 18379.6455 0.0000 0.0000 34607.5769 -155633.9605 300.1349 -190241.5374 -155543.3835 298.7829 -68.0138 -30.2804 562143.7634 7.5000 7.5089 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3160000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3160000 WRITING COORDINATES TO RESTART FILE AT STEP 3160000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3160000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 8272.46 LDB: ============== END OF LOAD BALANCING =============== 8272.46 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8272.46 LDB: ============= START OF LOAD BALANCING ============== 8272.72 LDB: Largest compute 5840 load 0.023126 is 19.3% of average load 0.119588 LDB: Average compute 0.001350 is 1.1% of average load 0.119588 LDB: TIME 8272.72 LOAD: AVG 0.119588 MAX 0.163523 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.723 MB LDB: TIME 8272.72 LOAD: AVG 0.119588 MAX 0.163523 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.781 MB LDB: TIME 8272.72 LOAD: AVG 0.119588 MAX 0.163523 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.781 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8272.72 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8272.73 PRESSURE: 3161000 -241.382 21.4034 77.0408 21.4035 -64.3635 41.7825 77.0417 41.7823 -223.797 GPRESSURE: 3161000 -231.361 28.8667 111.122 62.7861 -31.3521 54.2098 101.043 2.80656 -167.82 PRESSAVG: 3161000 11.6055 -33.9627 0.970669 -33.9627 1.16333 -0.226313 0.970708 -0.226363 -0.338818 GPRESSAVG: 3161000 11.4869 -34.0297 0.873078 -34.0079 1.24311 -0.431153 1.21322 0.231226 -0.238067 TIMING: 3161000 CPU: 8271.11, 0.00299829/step Wall: 8271.11, 0.00299829/step, 5.69591 hours remaining, 208.542969 MB of memory in use. ENERGY: 3161000 581.1520 1819.3888 1691.7169 97.2583 -212486.8847 18061.6548 0.0000 0.0000 34423.7077 -155812.0062 298.5402 -190235.7139 -155718.9318 298.1824 -176.5143 -143.5111 561195.2524 4.1433 4.1640 PRESSURE: 3162000 1.58396 79.2953 250.008 79.2958 -130.19 -46.0487 250.007 -46.05 -186.038 GPRESSURE: 3162000 61.8188 -30.8818 375.76 124.387 -84.604 25.9702 151.28 -102.802 -204.309 PRESSAVG: 3162000 7.61781 1.61621 -23.2941 1.61621 -0.302596 -13.6537 -23.2941 -13.6537 -9.00386 GPRESSAVG: 3162000 7.53414 1.4922 -23.2329 1.9611 -0.484957 -14.0367 -23.4128 -13.5673 -8.908 TIMING: 3162000 CPU: 8273.68, 0.00256408/step Wall: 8273.68, 0.00256408/step, 4.87033 hours remaining, 208.785156 MB of memory in use. ENERGY: 3162000 571.1389 1801.5419 1712.9547 111.3374 -211998.1387 17898.0621 0.0000 0.0000 34240.1223 -155662.9814 296.9481 -189903.1037 -155570.9299 298.2990 -104.8812 -75.6980 561002.9792 -0.5629 -0.6196 PRESSURE: 3163000 -3.12856 -175.96 -47.2172 -175.96 -4.60489 114.056 -47.2177 114.055 -206.597 GPRESSURE: 3163000 8.19301 -165.457 -57.7642 -189.118 -3.73188 63.6476 -19.6753 6.338 -115.77 PRESSAVG: 3163000 -22.7113 12.974 0.443929 12.974 12.116 3.82091 0.443912 3.82095 17.2314 GPRESSAVG: 3163000 -22.6468 12.6747 0.211613 12.7949 12.13 4.32051 0.515239 3.55065 17.1232 TIMING: 3163000 CPU: 8276.24, 0.00256449/step Wall: 8276.24, 0.00256449/step, 4.8704 hours remaining, 208.988281 MB of memory in use. ENERGY: 3163000 603.6267 1855.9304 1724.7231 101.0012 -212739.8088 18409.9122 0.0000 0.0000 34370.1333 -155674.4818 298.0756 -190044.6151 -155579.9657 298.9413 -71.4436 -37.1030 563046.5865 2.2121 2.2021 PRESSURE: 3164000 145.11 -55.9809 -67.298 -55.981 65.7981 -49.3403 -67.2989 -49.3403 69.6414 GPRESSURE: 3164000 182.74 -79.0373 -66.1864 -7.30923 119.396 -40.6243 -74.2531 -91.5354 79.7705 PRESSAVG: 3164000 14.1541 -9.56824 -4.55233 -9.56824 22.2228 -20.1648 -4.5523 -20.1648 -10.771 GPRESSAVG: 3164000 14.0277 -8.86181 -4.0536 -10.0009 22.3304 -20.3851 -4.81615 -20.0805 -10.554 TIMING: 3164000 CPU: 8278.81, 0.00256684/step Wall: 8278.81, 0.00256684/step, 4.87414 hours remaining, 208.988281 MB of memory in use. ENERGY: 3164000 611.0312 1757.9979 1728.7296 109.1321 -212258.2565 18287.1709 0.0000 0.0000 34483.1618 -155281.0330 299.0559 -189764.1947 -155188.2881 299.4698 93.5165 127.3022 561690.6423 8.5353 8.6014 LDB: ============= START OF LOAD BALANCING ============== 8282.73 LDB: ============== END OF LOAD BALANCING =============== 8282.73 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8282.74 LDB: ============= START OF LOAD BALANCING ============== 8282.99 LDB: Largest compute 5840 load 0.024004 is 20.1% of average load 0.119642 LDB: Average compute 0.001354 is 1.1% of average load 0.119642 LDB: TIME 8283 LOAD: AVG 0.119642 MAX 0.16358 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.828 MB LDB: TIME 8283 LOAD: AVG 0.119642 MAX 0.16358 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.898 MB LDB: TIME 8283 LOAD: AVG 0.119642 MAX 0.16358 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.898 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8283 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8283 PRESSURE: 3165000 -389.862 -82.8344 -139.455 -82.8349 -242.039 18.3449 -139.454 18.3449 63.2145 GPRESSURE: 3165000 -299.159 -115.187 -172.628 -68.6477 -221.261 -10.3098 -89.7117 -26.0693 55.387 PRESSAVG: 3165000 20.6066 -45.3711 1.93706 -45.3711 22.7478 7.76519 1.93703 7.7652 -36.0176 GPRESSAVG: 3165000 20.6078 -45.5278 1.83142 -44.8708 22.899 7.49138 1.90901 8.14484 -36.3649 TIMING: 3165000 CPU: 8281.39, 0.00258547/step Wall: 8281.39, 0.00258547/step, 4.9088 hours remaining, 208.722656 MB of memory in use. ENERGY: 3165000 638.5576 1740.6096 1721.4918 110.1982 -212336.8437 18176.7676 0.0000 0.0000 34403.1416 -155546.0774 298.3619 -189949.2190 -155454.5712 299.2475 -189.5622 -155.0110 563335.7139 2.4456 2.3806 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3165000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3165000 WRITING COORDINATES TO RESTART FILE AT STEP 3165000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3165000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3166000 -12.5296 -4.16122 165.454 -4.15971 -173.636 -6.08416 165.454 -6.08327 3.87076 GPRESSURE: 3166000 -85.8381 12.1467 259.622 -13.8249 -40.8239 6.82731 153.954 -47.0193 43.0348 PRESSAVG: 3166000 16.8421 6.3529 -14.9208 6.35286 20.464 7.62421 -14.9208 7.62423 -31.2786 GPRESSAVG: 3166000 16.5237 6.33247 -14.05 6.64013 20.2721 7.61692 -14.8665 7.51287 -30.7633 TIMING: 3166000 CPU: 8284.01, 0.0026164/step Wall: 8284.01, 0.0026164/step, 4.9668 hours remaining, 208.847656 MB of memory in use. ENERGY: 3166000 604.0252 1765.1216 1723.0042 93.7378 -212725.0211 18599.7441 0.0000 0.0000 34465.3137 -155474.0744 298.9011 -189939.3881 -155379.0729 298.8536 -60.7648 -27.8757 563527.1027 2.0092 2.0109 PRESSURE: 3167000 74.9018 130.345 112.025 130.345 -182.054 -4.93914 112.025 -4.93869 15.5367 GPRESSURE: 3167000 88.7462 158.696 139.037 182.514 -141.097 -71.7815 127.031 -13.4318 43.1753 PRESSAVG: 3167000 -12.9914 27.2829 33.1191 27.2829 6.09266 -10.6535 33.119 -10.6535 -14.0134 GPRESSAVG: 3167000 -12.6697 27.1809 32.5624 26.9567 5.87287 -10.757 33.1262 -10.6895 -14.2237 TIMING: 3167000 CPU: 8286.59, 0.00257517/step Wall: 8286.59, 0.00257517/step, 4.88782 hours remaining, 208.847656 MB of memory in use. ENERGY: 3167000 584.0297 1859.8317 1704.4368 100.2176 -211991.8186 18142.8404 0.0000 0.0000 34267.5765 -155332.8858 297.1862 -189600.4623 -155246.9665 299.1987 -30.5386 -3.0584 561561.9952 -6.9707 -7.0068 PRESSURE: 3168000 -306.113 -4.7541 -53.0855 -4.75479 -230.494 17.5546 -53.0857 17.5551 -325.083 GPRESSURE: 3168000 -274.516 -18.3448 -120.425 12.034 -146.63 -4.48272 -79.1687 77.447 -333.534 PRESSAVG: 3168000 31.5199 -9.11096 5.01942 -9.11095 -26.1481 -0.0302565 5.01943 -0.0302623 16.1123 GPRESSAVG: 3168000 31.4688 -8.57175 4.79705 -9.16458 -26.1667 0.0444828 4.96968 -0.0378976 15.9318 TIMING: 3168000 CPU: 8289.15, 0.0025615/step Wall: 8289.15, 0.0025615/step, 4.86116 hours remaining, 209.050781 MB of memory in use. ENERGY: 3168000 617.8020 1784.9613 1718.4112 105.3515 -211844.9113 17916.7653 0.0000 0.0000 34375.7744 -155325.8456 298.1245 -189701.6201 -155228.6498 299.1623 -287.2300 -251.5598 562377.5828 7.1614 7.0780 LDB: ============= START OF LOAD BALANCING ============== 8293.07 LDB: ============== END OF LOAD BALANCING =============== 8293.07 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8293.07 LDB: ============= START OF LOAD BALANCING ============== 8293.33 LDB: Largest compute 5840 load 0.023149 is 19.3% of average load 0.119681 LDB: Average compute 0.001345 is 1.1% of average load 0.119681 LDB: TIME 8293.33 LOAD: AVG 0.119681 MAX 0.166499 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.367 MB LDB: TIME 8293.33 LOAD: AVG 0.119681 MAX 0.166499 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.574 MB LDB: TIME 8293.33 LOAD: AVG 0.119681 MAX 0.166499 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.574 MB LDB: ============== END OF LOAD BALANCING =============== 8293.34 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8293.34 PRESSURE: 3169000 61.4004 -93.814 18.1759 -93.815 -32.7451 -23.719 18.1758 -23.7198 -54.9125 GPRESSURE: 3169000 75.9696 -45.8559 18.6839 -132.695 6.05739 -53.6545 53.7781 -44.3651 -16.1578 PRESSAVG: 3169000 28.0096 10.814 -23.0061 10.814 -21.8935 -0.382876 -23.0061 -0.382875 -9.6514 GPRESSAVG: 3169000 27.7631 10.4092 -23.2563 10.7329 -21.3662 -0.534728 -22.4273 -0.261481 -9.93635 TIMING: 3169000 CPU: 8291.72, 0.00257764/step Wall: 8291.72, 0.00257764/step, 4.89106 hours remaining, 207.808594 MB of memory in use. ENERGY: 3169000 593.9320 1872.3930 1686.8313 101.0277 -212322.3931 18363.8594 0.0000 0.0000 34503.4815 -155200.8682 299.2321 -189704.3496 -155110.9686 299.2632 -8.7524 21.9564 563370.9280 -1.1784 -1.1798 PRESSURE: 3170000 223.884 -154.998 29.24 -154.997 -264.171 103.713 29.2405 103.715 62.0754 GPRESSURE: 3170000 250.161 -171.279 43.5644 -191.118 -197.552 79.7204 15.8789 114.813 75.1208 PRESSAVG: 3170000 -26.1102 -19.953 6.48469 -19.953 12.3421 -12.7439 6.48468 -12.7439 1.22774 GPRESSAVG: 3170000 -26.0962 -20.0671 6.38948 -19.705 12.0528 -13.2568 6.57105 -12.7072 1.3852 TIMING: 3170000 CPU: 8294.29, 0.00256566/step Wall: 8294.29, 0.00256566/step, 4.86763 hours remaining, 208.355469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3170000 591.1041 1821.3676 1723.9717 93.0743 -212527.2229 18254.3094 0.0000 0.0000 34737.9105 -155305.4851 301.2652 -190043.3957 -155218.6634 299.2143 7.2627 42.5765 559875.1634 -4.1801 -4.2194 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3170000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3170000 WRITING COORDINATES TO RESTART FILE AT STEP 3170000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3170000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3171000 86.4945 62.5689 -7.76847 62.5681 45.3969 84.9234 -7.76927 84.9249 -256.669 GPRESSURE: 3171000 118.923 29.3301 26.1131 143.092 62.1356 61.8923 -31.2744 -15.058 -215.506 PRESSAVG: 3171000 -34.9872 5.46091 0.527498 5.46088 14.0351 1.23014 0.527496 1.23014 38.1797 GPRESSAVG: 3171000 -34.7046 5.94762 0.665829 5.43704 14.0093 1.97113 0.0452843 0.608825 38.1597 TIMING: 3171000 CPU: 8296.88, 0.00258606/step Wall: 8296.88, 0.00258606/step, 4.90561 hours remaining, 208.355469 MB of memory in use. ENERGY: 3171000 617.5047 1832.3303 1721.6946 98.1141 -212541.4684 18217.6182 0.0000 0.0000 34633.2380 -155420.9685 300.3574 -190054.2065 -155330.7295 299.4593 -41.5926 -11.4824 561595.6283 5.7425 5.8215 PRESSURE: 3172000 54.5981 26.8426 -17.1171 26.843 48.7296 65.1543 -17.1169 65.1544 -10.2271 GPRESSURE: 3172000 61.0336 42.0829 -32.1455 -18.937 126.468 135.151 78.8047 65.5141 -1.94043 PRESSAVG: 3172000 22.1744 22.3339 -20.9805 22.3339 31.285 -9.61568 -20.9805 -9.61565 -44.057 GPRESSAVG: 3172000 21.87 21.939 -20.959 22.6201 31.5469 -9.72934 -21.2253 -9.23211 -44.1417 TIMING: 3172000 CPU: 8299.45, 0.00257346/step Wall: 8299.45, 0.00257346/step, 4.88099 hours remaining, 208.355469 MB of memory in use. ENERGY: 3172000 591.3375 1787.6080 1700.1057 97.2217 -212411.0971 18253.1011 0.0000 0.0000 34624.2571 -155357.4662 300.2795 -189981.7232 -155259.8906 299.2847 31.0336 61.8538 559837.7930 3.1341 3.0917 LDB: ============= START OF LOAD BALANCING ============== 8303.37 LDB: ============== END OF LOAD BALANCING =============== 8303.38 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8303.38 LDB: ============= START OF LOAD BALANCING ============== 8303.64 LDB: Largest compute 5840 load 0.022967 is 19.2% of average load 0.119721 LDB: Average compute 0.001346 is 1.1% of average load 0.119721 LDB: TIME 8303.64 LOAD: AVG 0.119721 MAX 0.161421 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.785 MB LDB: TIME 8303.64 LOAD: AVG 0.119721 MAX 0.161421 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.859 MB LDB: TIME 8303.64 LOAD: AVG 0.119721 MAX 0.161421 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.859 MB LDB: ============== END OF LOAD BALANCING =============== 8303.64 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8303.65 PRESSURE: 3173000 -187.343 79.1611 40.1643 79.1607 -268.57 -169.18 40.1657 -169.178 -45.7596 GPRESSURE: 3173000 -186.144 141.264 54.4425 84.4602 -230.868 -147.749 77.2492 -127.477 7.8501 PRESSAVG: 3173000 -0.745386 20.5307 -10.1231 20.5307 0.164315 -13.5538 -10.1231 -13.5538 11.8296 GPRESSAVG: 3173000 -0.562297 20.4236 -10.1084 20.4242 -0.217435 -14.0642 -9.71948 -13.162 11.7973 TIMING: 3173000 CPU: 8302.03, 0.00258519/step Wall: 8302.03, 0.00258519/step, 4.90252 hours remaining, 209.312500 MB of memory in use. ENERGY: 3173000 612.4019 1776.7646 1702.1387 109.1262 -212334.8454 18055.0711 0.0000 0.0000 34406.3460 -155672.9968 298.3897 -190079.3428 -155578.3622 299.1501 -167.2243 -136.3873 562136.8733 3.7495 3.6725 PRESSURE: 3174000 -137.599 64.7287 14.4766 64.7288 95.7291 31.8583 14.476 31.8597 -239.697 GPRESSURE: 3174000 -89.7607 -35.0956 5.53729 87.133 150.97 33.9369 55.7699 128.764 -241.298 PRESSAVG: 3174000 29.2034 10.8245 -2.1275 10.8245 8.54932 7.65747 -2.12753 7.65744 -48.0116 GPRESSAVG: 3174000 29.2558 10.8159 -2.19149 10.5299 8.41669 7.94169 -1.98279 7.53877 -47.8807 TIMING: 3174000 CPU: 8304.6, 0.00256827/step Wall: 8304.6, 0.00256827/step, 4.86973 hours remaining, 209.515625 MB of memory in use. ENERGY: 3174000 619.2260 1765.1830 1699.7979 88.2885 -212568.9805 18295.2099 0.0000 0.0000 34417.8663 -155683.4088 298.4896 -190101.2751 -155582.5242 297.9847 -93.8556 -60.0293 562420.9102 -3.4196 -3.4027 PRESSURE: 3175000 107.167 -3.1942 -18.3425 -3.19302 242.213 216.194 -18.3426 216.195 112.145 GPRESSURE: 3175000 66.1504 -96.4923 -74.4494 104.18 312.217 203.322 -3.2362 179.32 175.013 PRESSAVG: 3175000 -18.359 13.2019 13.6419 13.2019 9.98628 22.9044 13.6419 22.9044 8.79337 GPRESSAVG: 3175000 -18.4938 13.364 13.8198 12.9219 10.0539 22.6459 13.6276 22.8866 8.70155 TIMING: 3175000 CPU: 8307.17, 0.00256199/step Wall: 8307.17, 0.00256199/step, 4.85711 hours remaining, 209.515625 MB of memory in use. ENERGY: 3175000 591.3222 1782.3495 1715.3844 111.4405 -213010.4579 18554.8358 0.0000 0.0000 34601.7831 -155653.3425 300.0846 -190255.1256 -155558.1112 298.5119 153.8419 184.4600 561398.7490 0.1402 0.0872 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3175000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3175000 WRITING COORDINATES TO RESTART FILE AT STEP 3175000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3175000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3176000 -249.882 111.365 61.9193 111.365 -43.3157 41.0032 61.9191 41.0036 114.172 GPRESSURE: 3176000 -182.912 174.724 70.5294 71.3581 5.56684 30.7043 -38.211 110.268 107.064 PRESSAVG: 3176000 -15.646 29.9985 3.36298 29.9985 -15.8798 -30.2102 3.36297 -30.2101 20.5866 GPRESSAVG: 3176000 -15.8408 30.0115 3.27627 30.4105 -15.9001 -29.7324 3.00829 -30.6096 20.4891 TIMING: 3176000 CPU: 8309.83, 0.00266667/step Wall: 8309.83, 0.00266667/step, 5.05482 hours remaining, 209.515625 MB of memory in use. ENERGY: 3176000 604.7157 1827.8132 1715.9605 92.7710 -212850.3495 18473.4644 0.0000 0.0000 34451.7068 -155683.9178 298.7831 -190135.6246 -155592.3249 298.4822 -59.6749 -23.4270 562691.0888 -3.6464 -3.7506 LDB: ============= START OF LOAD BALANCING ============== 8313.75 LDB: ============== END OF LOAD BALANCING =============== 8313.75 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8313.75 LDB: ============= START OF LOAD BALANCING ============== 8314.01 LDB: Largest compute 5840 load 0.021818 is 18.2% of average load 0.119676 LDB: Average compute 0.001347 is 1.1% of average load 0.119676 LDB: TIME 8314.01 LOAD: AVG 0.119676 MAX 0.164876 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.066 MB LDB: TIME 8314.01 LOAD: AVG 0.119676 MAX 0.164876 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.145 MB LDB: TIME 8314.02 LOAD: AVG 0.119676 MAX 0.164876 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.145 MB LDB: ============== END OF LOAD BALANCING =============== 8314.02 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8314.02 PRESSURE: 3177000 -16.9409 -41.5425 85.2308 -41.5422 88.5257 -47.5352 85.2315 -47.5361 77.8012 GPRESSURE: 3177000 -7.54244 -9.92307 62.4398 -113.064 81.745 -38.6257 36.5357 7.80255 164.91 PRESSAVG: 3177000 -9.72464 16.1942 3.75653 16.1942 -19.4389 -19.8997 3.75649 -19.8997 37.4375 GPRESSAVG: 3177000 -9.78883 16.2357 3.55992 16.008 -19.5403 -19.4569 3.38155 -19.8433 37.4949 TIMING: 3177000 CPU: 8312.4, 0.00257006/step Wall: 8312.4, 0.00257006/step, 4.87098 hours remaining, 206.804688 MB of memory in use. ENERGY: 3177000 639.6264 1826.7553 1719.5896 98.1857 -212427.8040 18320.9582 0.0000 0.0000 34472.2289 -155350.4599 298.9610 -189822.6888 -155263.4432 298.9484 49.7953 79.7040 560715.1438 2.7580 2.7219 PRESSURE: 3178000 174.21 38.043 -190.263 38.0432 9.09439 174.247 -190.265 174.246 67.6976 GPRESSURE: 3178000 190.233 88.35 -192.013 24.0729 68.5221 170.04 -143.249 163.719 85.4394 PRESSAVG: 3178000 -18.5262 -13.8986 -6.71362 -13.8986 -23.8039 -23.1291 -6.71363 -23.129 29.7815 GPRESSAVG: 3178000 -18.3538 -13.8822 -6.88712 -13.803 -24.053 -23.9004 -6.38919 -22.6819 29.8045 TIMING: 3178000 CPU: 8314.97, 0.00256414/step Wall: 8314.97, 0.00256414/step, 4.85905 hours remaining, 206.804688 MB of memory in use. ENERGY: 3178000 600.3882 1812.3195 1714.0296 104.4850 -212430.2276 18359.8465 0.0000 0.0000 34776.6541 -155062.5048 301.6012 -189839.1589 -154972.1227 299.4444 83.6673 114.7314 563590.1200 -4.1828 -4.2008 PRESSURE: 3179000 43.1243 -73.7878 29.544 -73.7887 32.1606 161.188 29.5422 161.189 31.198 GPRESSURE: 3179000 96.1289 -24.5518 24.2367 -7.48379 78.1152 214.115 60.5803 50.8412 21.6849 PRESSAVG: 3179000 -19.3392 2.46087 -23.677 2.46089 23.8576 29.0924 -23.677 29.0924 -8.75109 GPRESSAVG: 3179000 -19.3951 2.47111 -23.6103 2.18483 24.4839 29.2528 -23.6177 29.1078 -8.91864 TIMING: 3179000 CPU: 8317.54, 0.00257025/step Wall: 8317.54, 0.00257025/step, 4.86992 hours remaining, 206.804688 MB of memory in use. ENERGY: 3179000 580.7154 1815.7825 1708.7146 83.2740 -212538.3054 18527.1227 0.0000 0.0000 34593.7493 -155228.9467 300.0149 -189822.6961 -155136.1995 300.0366 35.4943 65.3097 562743.4996 -1.4109 -1.2766 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3180000 WRITING COORDINATES TO RESTART FILE AT STEP 3180000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3180000 -184.36 65.6791 11.9869 65.6784 -192.022 -29.9566 11.986 -29.9578 -206.574 GPRESSURE: 3180000 -216.478 94.2039 2.12469 100.388 -158.469 1.07108 -8.11209 -15.4994 -107.5 PRESSAVG: 3180000 24.4871 -3.77113 -15.056 -3.77113 19.6077 3.72243 -15.056 3.72241 -40.9056 GPRESSAVG: 3180000 24.5228 -3.78332 -14.9064 -3.77163 19.2614 3.61303 -15.0971 3.56965 -40.7181 TIMING: 3180000 CPU: 8320.16, 0.00262682/step Wall: 8320.16, 0.00262682/step, 4.97636 hours remaining, 206.804688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3180000 600.8851 1811.1682 1759.2787 93.0731 -212188.2584 18057.4258 0.0000 0.0000 34396.6724 -155469.7551 298.3058 -189866.4276 -155375.0663 298.7146 -194.3187 -160.8158 563913.5085 1.0631 1.0221 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3180000 WRITING VELOCITIES TO RESTART FILE AT STEP 3180000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 8324.09 LDB: ============== END OF LOAD BALANCING =============== 8324.09 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8324.1 LDB: ============= START OF LOAD BALANCING ============== 8324.35 LDB: Largest compute 5840 load 0.022344 is 18.7% of average load 0.119728 LDB: Average compute 0.001348 is 1.1% of average load 0.119728 LDB: TIME 8324.36 LOAD: AVG 0.119728 MAX 0.165193 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.652 MB LDB: TIME 8324.36 LOAD: AVG 0.119728 MAX 0.165193 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.723 MB LDB: TIME 8324.36 LOAD: AVG 0.119728 MAX 0.165193 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.723 MB LDB: ============== END OF LOAD BALANCING =============== 8324.36 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8324.36 PRESSURE: 3181000 22.4042 112.181 -262.624 112.181 -189.958 -69.9539 -262.625 -69.9551 -184.775 GPRESSURE: 3181000 21.9471 168.385 -289.88 78.8082 -142.907 -7.20014 -236.483 -54.0014 -139.336 PRESSAVG: 3181000 -10.1544 3.77769 -0.755414 3.77769 13.8166 -28.3798 -0.755415 -28.3798 3.81446 GPRESSAVG: 3181000 -10.3468 3.66187 -0.870206 3.91744 14.097 -28.4365 -1.07966 -28.3182 3.55891 TIMING: 3181000 CPU: 8322.75, 0.00259194/step Wall: 8322.75, 0.00259194/step, 4.90956 hours remaining, 206.222656 MB of memory in use. ENERGY: 3181000 590.2363 1817.6671 1719.3189 104.6576 -211960.8792 18062.7713 0.0000 0.0000 34613.5003 -155052.7276 300.1862 -189666.2279 -154953.9339 299.5155 -117.4429 -86.7654 562664.8738 2.4922 2.4364 PRESSURE: 3182000 -261.099 21.4021 84.6443 21.4017 -72.9922 -197.399 84.646 -197.401 -154.596 GPRESSURE: 3182000 -237.587 -26.0502 126.024 40.376 -55.5854 -187.718 58.0641 -244.027 -106.253 PRESSAVG: 3182000 -21.1962 14.0782 34.9032 14.0782 -4.9907 -15.752 34.9032 -15.7519 35.0545 GPRESSAVG: 3182000 -21.0304 13.857 34.9942 14.0943 -5.08126 -15.9221 35.106 -15.5572 34.9332 TIMING: 3182000 CPU: 8325.33, 0.00257639/step Wall: 8325.33, 0.00257639/step, 4.87939 hours remaining, 206.222656 MB of memory in use. ENERGY: 3182000 604.2150 1789.9977 1710.9580 101.6024 -211476.2677 17943.5559 0.0000 0.0000 34272.3517 -155053.5869 297.2276 -189325.9386 -154952.4422 299.8255 -162.8956 -133.1420 563480.1376 2.9559 2.9405 PRESSURE: 3183000 -103.384 -39.9452 -56.1259 -39.9454 -377.08 69.9236 -56.1259 69.9229 135.605 GPRESSURE: 3183000 -76.6521 12.3954 -21.2323 -75.9471 -394.028 29.6974 -44.2016 53.1379 210.019 PRESSAVG: 3183000 -4.94518 0.801712 11.5734 0.801697 0.747451 11.3355 11.5734 11.3354 -2.26024 GPRESSAVG: 3183000 -4.86349 1.10491 11.2795 0.827823 0.853442 11.5932 11.6487 11.4719 -2.15455 TIMING: 3183000 CPU: 8327.9, 0.00257119/step Wall: 8327.9, 0.00257119/step, 4.86883 hours remaining, 206.222656 MB of memory in use. ENERGY: 3183000 609.1873 1750.7768 1702.9329 102.8685 -212370.8513 18351.3045 0.0000 0.0000 34322.8348 -155530.9465 297.6654 -189853.7813 -155436.2841 299.4407 -114.9532 -86.8871 562106.6441 -2.1527 -2.0549 PRESSURE: 3184000 -79.599 33.3861 118.524 33.3855 -88.2699 69.5241 118.525 69.524 -277.12 GPRESSURE: 3184000 -85.9199 18.3008 145.371 18.3165 3.52694 -90.3277 137.108 138.991 -262.049 PRESSAVG: 3184000 -6.82925 -18.1456 15.0083 -18.1456 -27.4826 13.5456 15.0082 13.5456 18.0444 GPRESSAVG: 3184000 -6.47247 -18.9086 15.6703 -17.9641 -27.7213 13.8831 14.7778 13.141 17.692 TIMING: 3184000 CPU: 8330.48, 0.00257323/step Wall: 8330.48, 0.00257323/step, 4.87199 hours remaining, 206.222656 MB of memory in use. ENERGY: 3184000 630.3692 1797.7884 1724.1733 103.6565 -212359.3632 18156.5559 0.0000 0.0000 34384.1853 -155562.6347 298.1975 -189946.8199 -155475.4834 298.1289 -148.3296 -114.8140 563083.4335 -5.4225 -5.5006 LDB: ============= START OF LOAD BALANCING ============== 8334.4 LDB: ============== END OF LOAD BALANCING =============== 8334.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8334.4 LDB: ============= START OF LOAD BALANCING ============== 8334.66 LDB: Largest compute 5840 load 0.026123 is 21.8% of average load 0.119766 LDB: Average compute 0.001353 is 1.1% of average load 0.119766 LDB: TIME 8334.67 LOAD: AVG 0.119766 MAX 0.159764 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.02 MB LDB: TIME 8334.67 LOAD: AVG 0.119766 MAX 0.159764 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.188 MB LDB: TIME 8334.67 LOAD: AVG 0.119766 MAX 0.159764 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.188 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8334.67 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8334.67 PRESSURE: 3185000 -115.526 -139.582 -65.8098 -139.583 130.731 92.2938 -65.8099 92.2926 -125.431 GPRESSURE: 3185000 -36.2898 -9.83696 -63.1978 -160.559 92.0759 163.908 -1.99001 64.3882 -58.8338 PRESSAVG: 3185000 -1.86843 30.3998 17.5522 30.3998 15.6742 2.60254 17.5522 2.60251 -2.15481 GPRESSAVG: 3185000 -2.01381 30.7888 16.8502 30.4646 15.7888 2.73314 18.0497 2.66617 -1.83959 TIMING: 3185000 CPU: 8333.06, 0.00258591/step Wall: 8333.06, 0.00258591/step, 4.89527 hours remaining, 206.730469 MB of memory in use. ENERGY: 3185000 631.3076 1758.4092 1720.7820 112.1742 -213002.8744 18423.9576 0.0000 0.0000 34489.0368 -155867.2070 299.1068 -190356.2439 -155770.4453 298.4099 -36.7421 -1.0159 560810.0643 3.8836 3.9785 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3185000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3185000 WRITING COORDINATES TO RESTART FILE AT STEP 3185000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3185000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3186000 -199.151 65.2937 75.72 65.2935 -207.569 -50.9991 75.7203 -50.999 67.3618 GPRESSURE: 3186000 -125.92 34.568 86.3092 107.678 -164.772 -118.969 78.748 -36.1805 56.1547 PRESSAVG: 3186000 27.6136 -39.748 30.4772 -39.748 11.6535 5.53101 30.4772 5.53097 -29.0558 GPRESSAVG: 3186000 27.797 -39.724 30.7571 -39.9813 11.7031 5.0447 30.5908 5.90501 -29.1412 TIMING: 3186000 CPU: 8338.08, 0.0050218/step Wall: 8338.08, 0.0050218/step, 9.50516 hours remaining, 206.972656 MB of memory in use. ENERGY: 3186000 587.3840 1864.8995 1715.0279 110.0844 -212297.7800 18172.8667 0.0000 0.0000 34494.8163 -155352.7013 299.1569 -189847.5176 -155251.8241 298.9013 -113.1196 -78.1792 561969.3154 3.4037 3.4530 PRESSURE: 3187000 15.2583 -14.7475 -124.113 -14.7484 -164.845 16.9453 -124.114 16.9446 103.992 GPRESSURE: 3187000 2.22184 -1.22751 -132.063 -22.7529 -86.8058 68.749 -144.256 -23.6746 151.596 PRESSAVG: 3187000 -17.4106 36.2495 26.5188 36.2495 23.5648 -19.1043 26.5188 -19.1043 -5.07424 GPRESSAVG: 3187000 -17.6308 36.2884 26.6393 36.2113 23.6745 -18.7801 26.2952 -19.1136 -4.90582 TIMING: 3187000 CPU: 8340.66, 0.00257389/step Wall: 8340.66, 0.00257389/step, 4.87109 hours remaining, 207.152344 MB of memory in use. ENERGY: 3187000 607.8202 1831.3842 1708.7656 109.9254 -212151.6772 18052.7747 0.0000 0.0000 34544.7934 -155296.2136 299.5904 -189841.0070 -155200.7189 298.5472 -15.1981 22.3372 559990.2826 0.3600 0.3793 PRESSURE: 3188000 235.671 -32.3452 -48.8892 -32.3456 -54.8593 -103.994 -48.8906 -103.993 455.664 GPRESSURE: 3188000 295.267 -25.1145 -15.4857 17.8974 -52.9053 -167.065 -96.4596 -103.609 494.825 PRESSAVG: 3188000 4.67814 25.2427 26.6004 25.2427 5.57575 16.9072 26.6004 16.9072 14.8355 GPRESSAVG: 3188000 5.00848 25.0475 26.6067 24.5898 5.3128 16.7348 26.5467 17.1561 14.9132 TIMING: 3188000 CPU: 8343.23, 0.00257421/step Wall: 8343.23, 0.00257421/step, 4.87098 hours remaining, 207.152344 MB of memory in use. ENERGY: 3188000 595.4931 1845.3098 1714.0324 101.9814 -212520.9769 18572.4685 0.0000 0.0000 34351.2309 -155340.4608 297.9117 -189691.6917 -155247.8354 298.8447 212.1586 245.7291 561003.0372 8.3631 8.4115 LDB: ============= START OF LOAD BALANCING ============== 8347.16 LDB: ============== END OF LOAD BALANCING =============== 8347.16 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8347.16 LDB: ============= START OF LOAD BALANCING ============== 8347.42 LDB: Largest compute 5840 load 0.026178 is 21.9% of average load 0.119623 LDB: Average compute 0.001354 is 1.1% of average load 0.119623 LDB: TIME 8347.42 LOAD: AVG 0.119623 MAX 0.162197 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.098 MB LDB: TIME 8347.42 LOAD: AVG 0.119623 MAX 0.162197 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.172 MB LDB: TIME 8347.42 LOAD: AVG 0.119623 MAX 0.162197 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.172 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8347.42 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8347.43 PRESSURE: 3189000 39.9496 -49.2717 -9.56188 -49.2721 -341.498 -68.3621 -9.56206 -68.3625 -40.5777 GPRESSURE: 3189000 81.1191 -117.373 26.26 -2.64129 -281.335 -37.8189 23.2313 11.7605 -52.3989 PRESSAVG: 3189000 13.8591 21.3424 -2.09385 21.3424 -0.668504 -1.11093 -2.09383 -1.11094 -20.4642 GPRESSAVG: 3189000 13.7053 21.7271 -1.6992 21.6634 -0.594488 -0.79483 -2.01623 -1.62392 -20.3451 TIMING: 3189000 CPU: 8345.82, 0.00258911/step Wall: 8345.82, 0.00258911/step, 4.89846 hours remaining, 208.542969 MB of memory in use. ENERGY: 3189000 611.4910 1804.2385 1706.4673 90.5851 -211801.9523 17753.1339 0.0000 0.0000 34494.6833 -155341.3533 299.1558 -189836.0366 -155241.8176 299.1815 -114.0421 -84.2051 560962.1610 -2.4245 -2.4114 PRESSURE: 3190000 -241.331 -70.5488 -118.58 -70.5488 22.4509 8.24644 -118.58 8.24715 -22.9332 GPRESSURE: 3190000 -206.994 -94.5083 -153.958 -85.232 72.8981 24.1015 -65.5089 25.1423 -7.73615 PRESSAVG: 3190000 2.8256 -0.476832 -10.8352 -0.476806 1.9849 -2.89517 -10.8352 -2.89515 0.936033 GPRESSAVG: 3190000 2.8353 -1.1149 -11.1429 -0.608639 2.12006 -3.46963 -10.9683 -2.60553 0.963042 TIMING: 3190000 CPU: 8348.39, 0.00256837/step Wall: 8348.39, 0.00256837/step, 4.8585 hours remaining, 208.746094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3190000 579.1858 1806.6306 1698.3454 90.4191 -212094.3431 18116.1684 0.0000 0.0000 34542.5739 -155261.0199 299.5711 -189803.5938 -155171.5690 299.5326 -80.6045 -47.2774 563133.0194 1.9155 1.9728 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3190000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3190000 WRITING COORDINATES TO RESTART FILE AT STEP 3190000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3190000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3191000 90.9388 0.999015 94.1012 1.00031 -144.814 43.322 94.1007 43.3204 46.2448 GPRESSURE: 3191000 130.481 135.847 103.619 -86.0511 -101.803 10.9017 6.67248 22.3669 58.7538 PRESSAVG: 3191000 22.2879 -35.6083 -25.8254 -35.6083 -20.7775 19.7944 -25.8254 19.7944 11.5687 GPRESSAVG: 3191000 22.7248 -35.4927 -25.4432 -35.2872 -21.0439 19.9048 -25.8707 20.1294 11.627 TIMING: 3191000 CPU: 8351.05, 0.00266127/step Wall: 8351.05, 0.00266127/step, 5.03349 hours remaining, 208.746094 MB of memory in use. ENERGY: 3191000 578.8878 1814.1174 1725.0397 98.3774 -212038.5759 18106.7795 0.0000 0.0000 34286.0904 -155429.2836 297.3468 -189715.3740 -155341.8392 299.6797 -2.5433 29.1440 562524.3648 4.3597 4.4360 PRESSURE: 3192000 32.4329 -23.6739 20.5739 -23.675 155.313 95.0109 20.5737 95.0109 -5.44136 GPRESSURE: 3192000 106.739 -17.286 -54.1139 -53.4603 169.499 114.118 72.7181 75.0497 0.734725 PRESSAVG: 3192000 78.9002 22.3681 25.9343 22.3681 -27.9724 16.97 25.9343 16.97 -40.1639 GPRESSAVG: 3192000 78.9011 22.0674 25.4664 21.9401 -27.935 17.3719 26.4254 16.2367 -40.1303 TIMING: 3192000 CPU: 8353.62, 0.00256907/step Wall: 8353.62, 0.00256907/step, 4.8584 hours remaining, 208.746094 MB of memory in use. ENERGY: 3192000 612.0247 1746.1857 1713.2441 89.5405 -212431.3041 18253.2848 0.0000 0.0000 34700.7411 -155316.2831 300.9428 -190017.0242 -155216.8650 299.0534 60.7683 92.3243 561263.7228 3.5880 3.6120 LDB: ============= START OF LOAD BALANCING ============== 8357.54 LDB: ============== END OF LOAD BALANCING =============== 8357.54 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8357.55 LDB: ============= START OF LOAD BALANCING ============== 8357.8 LDB: Largest compute 5840 load 0.025334 is 21.2% of average load 0.119701 LDB: Average compute 0.001348 is 1.1% of average load 0.119701 LDB: TIME 8357.81 LOAD: AVG 0.119701 MAX 0.160309 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.672 MB LDB: TIME 8357.81 LOAD: AVG 0.119701 MAX 0.160309 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.875 MB LDB: TIME 8357.81 LOAD: AVG 0.119701 MAX 0.160309 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.875 MB LDB: ============== END OF LOAD BALANCING =============== 8357.81 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8357.81 PRESSURE: 3193000 -182.273 82.0862 -113.968 82.0853 126.458 -141.376 -113.967 -141.376 34.5203 GPRESSURE: 3193000 -162.266 44.136 -66.229 77.3286 153.766 -139.483 -93.0736 -89.2988 84.8164 PRESSAVG: 3193000 58.9595 0.774868 5.00787 0.77485 -23.6954 -20.0039 5.00787 -20.004 -7.57481 GPRESSAVG: 3193000 58.8329 1.16073 5.49705 0.60838 -23.4996 -19.9233 4.99199 -20.4377 -7.44848 TIMING: 3193000 CPU: 8356.2, 0.00258255/step Wall: 8356.2, 0.00258255/step, 4.88317 hours remaining, 208.003906 MB of memory in use. ENERGY: 3193000 610.7661 1747.9086 1745.1596 112.6347 -212156.5444 18169.1721 0.0000 0.0000 34601.3340 -155169.5692 300.0807 -189770.9032 -155079.2028 299.2948 -7.0982 25.4388 560844.7445 9.2298 9.2949 PRESSURE: 3194000 -64.5416 213.482 -115.942 213.483 -155.397 133.264 -115.942 133.263 -286.471 GPRESSURE: 3194000 -39.8099 184.26 -156.219 212.303 -157.924 127.49 -66.3335 118.711 -215.786 PRESSAVG: 3194000 20.6645 18.6374 -43.5818 18.6374 -33.0768 0.0172268 -43.5818 0.0172106 -15.2609 GPRESSAVG: 3194000 20.7124 18.264 -44.181 19.1602 -33.12 0.0599752 -43.5535 0.293249 -15.3416 TIMING: 3194000 CPU: 8358.77, 0.00257161/step Wall: 8358.77, 0.00257161/step, 4.86177 hours remaining, 208.074219 MB of memory in use. ENERGY: 3194000 624.8268 1767.9737 1716.6476 109.6355 -212296.9716 18028.2051 0.0000 0.0000 34389.8477 -155659.8351 298.2466 -190049.6828 -155567.9924 299.0539 -168.8032 -137.8400 561492.6364 -9.2244 -9.2497 PRESSURE: 3195000 -307.28 33.9143 82.0162 33.9136 126.619 -10.9752 82.017 -10.9731 -9.96346 GPRESSURE: 3195000 -300.667 68.1927 126.092 -0.171825 178.904 39.6248 48.611 -1.49566 37.3777 PRESSAVG: 3195000 -4.73193 -0.465729 -23.3278 -0.465722 -21.4826 22.6567 -23.3278 22.6566 21.3203 GPRESSAVG: 3195000 -4.65126 -0.193945 -22.8521 -0.629744 -21.5594 22.5483 -23.7451 22.2721 21.2954 TIMING: 3195000 CPU: 8361.35, 0.00257632/step Wall: 8361.35, 0.00257632/step, 4.86997 hours remaining, 208.074219 MB of memory in use. ENERGY: 3195000 609.4870 1798.9810 1722.7701 100.8098 -212349.9894 18133.1457 0.0000 0.0000 34340.2529 -155644.5428 297.8165 -189984.7958 -155552.8286 298.3262 -63.5416 -28.1284 561930.6855 -1.6314 -1.6384 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3195000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3195000 WRITING COORDINATES TO RESTART FILE AT STEP 3195000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3195000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3196000 -5.28136 110.819 -104.55 110.82 -205.654 7.15923 -104.549 7.15943 79.9023 GPRESSURE: 3196000 21.196 109.608 -65.6372 109.766 -166.135 54.6888 -94.1222 -24.7863 107.827 PRESSAVG: 3196000 11.2532 8.49411 -47.6807 8.49409 12.2269 -2.13615 -47.6808 -2.13617 -22.659 GPRESSAVG: 3196000 11.2797 8.95538 -47.8106 8.32023 12.1027 -2.55808 -47.6164 -1.647 -22.8818 TIMING: 3196000 CPU: 8364.09, 0.0027433/step Wall: 8364.09, 0.0027433/step, 5.18485 hours remaining, 208.074219 MB of memory in use. ENERGY: 3196000 614.8882 1829.2333 1694.7957 106.3440 -212339.8522 18159.3751 0.0000 0.0000 34621.4767 -155313.7392 300.2554 -189935.2159 -155221.5170 299.0452 -43.6776 -12.3706 560435.2696 0.2737 0.1669 LDB: ============= START OF LOAD BALANCING ============== 8368.02 LDB: ============== END OF LOAD BALANCING =============== 8368.02 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8368.02 LDB: ============= START OF LOAD BALANCING ============== 8368.28 LDB: Largest compute 5840 load 0.024840 is 20.8% of average load 0.119668 LDB: Average compute 0.001351 is 1.1% of average load 0.119668 LDB: TIME 8368.28 LOAD: AVG 0.119668 MAX 0.161931 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.312 MB LDB: TIME 8368.28 LOAD: AVG 0.119668 MAX 0.161931 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.332 MB LDB: TIME 8368.28 LOAD: AVG 0.119668 MAX 0.161931 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.332 MB LDB: ============== END OF LOAD BALANCING =============== 8368.28 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8368.29 PRESSURE: 3197000 -23.5582 -157.045 -129.064 -157.045 30.0746 83.7493 -129.063 83.7482 -151.077 GPRESSURE: 3197000 18.6125 -140.746 -122.467 -67.7922 24.8849 93.1058 -125.747 -28.4402 -97.102 PRESSAVG: 3197000 -40.1504 1.9622 33.0953 1.96216 21.8283 -15.9311 33.0954 -15.9311 17.0001 GPRESSAVG: 3197000 -40.2333 1.5033 32.985 2.54027 22.054 -15.783 32.9498 -16.257 16.9587 TIMING: 3197000 CPU: 8366.67, 0.00258131/step Wall: 8366.67, 0.00258131/step, 4.87797 hours remaining, 206.671875 MB of memory in use. ENERGY: 3197000 630.1470 1790.0507 1717.1961 110.3196 -212493.1128 18352.4131 0.0000 0.0000 34692.9237 -155200.0625 300.8750 -189892.9862 -155107.9974 299.5938 -48.1870 -17.8682 561660.1643 -0.4406 -0.4069 PRESSURE: 3198000 1.70844 -2.5308 -71.0525 -2.53116 -42.3334 -9.16465 -71.0525 -9.16407 48.3534 GPRESSURE: 3198000 37.3102 -11.6552 -85.7992 -74.8297 5.60633 -60.0429 -90.5354 15.9547 62.1578 PRESSAVG: 3198000 -1.88213 -13.5804 12.2585 -13.5804 3.67414 8.50656 12.2585 8.50652 -2.40102 GPRESSAVG: 3198000 -1.99414 -13.1282 12.5842 -13.8797 3.97901 8.3487 11.791 8.71299 -2.42145 TIMING: 3198000 CPU: 8369.24, 0.00257018/step Wall: 8369.24, 0.00257018/step, 4.85621 hours remaining, 206.671875 MB of memory in use. ENERGY: 3198000 554.0174 1792.6758 1703.6380 110.8516 -212026.5747 18290.7714 0.0000 0.0000 34583.8719 -154990.7487 299.9293 -189574.6206 -154900.3775 300.0948 2.5762 35.0248 562425.7395 -0.2030 -0.1455 PRESSURE: 3199000 41.9063 63.1105 -53.2262 63.1099 -130.02 35.9361 -53.2264 35.9368 -43.9268 GPRESSURE: 3199000 136.174 -2.85731 -52.6666 95.6216 -106.908 50.2299 -125.249 27.265 -62.8236 PRESSAVG: 3199000 23.3011 35.9327 31.4111 35.9327 -7.88561 7.40762 31.411 7.40759 -7.26295 GPRESSAVG: 3199000 23.1996 35.5675 31.2503 35.69 -8.11777 7.68982 31.6502 7.38498 -7.31788 TIMING: 3199000 CPU: 8371.82, 0.00257323/step Wall: 8371.82, 0.00257323/step, 4.86125 hours remaining, 206.687500 MB of memory in use. ENERGY: 3199000 606.9680 1785.3110 1732.6171 95.1911 -212076.0465 18120.9786 0.0000 0.0000 34615.8605 -155119.1202 300.2067 -189734.9807 -155016.2324 300.4439 -44.0134 -11.1858 560013.4046 2.7175 2.5880 PRESSURE: 3200000 -129.845 164.529 43.4492 164.53 57.7313 -40.7543 43.4485 -40.7536 -187.426 GPRESSURE: 3200000 -120.533 106.429 8.23147 149.956 103.504 -42.4644 34.6277 -50.3456 -142.472 PRESSAVG: 3200000 18.0049 -6.37911 35.7247 -6.37911 -7.40914 15.9956 35.7247 15.9955 0.579298 GPRESSAVG: 3200000 17.6784 -6.60514 36.0851 -6.32821 -7.27799 15.9252 35.9491 15.8261 0.636244 TIMING: 3200000 CPU: 8374.39, 0.00257555/step Wall: 8374.39, 0.00257555/step, 4.86492 hours remaining, 206.687500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3200000 611.2885 1739.6664 1722.6008 111.2038 -212106.4834 17978.5511 0.0000 0.0000 34691.8419 -155251.3308 300.8656 -189943.1727 -155160.5531 299.6849 -86.5131 -53.1668 560860.3921 3.7250 3.6789 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3200000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3200000 WRITING COORDINATES TO RESTART FILE AT STEP 3200000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3200000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 8378.35 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 8378.35 LDB: =============== DONE WITH MIGRATION ================ 8378.35 LDB: ============= START OF LOAD BALANCING ============== 8378.61 LDB: Largest compute 5840 load 0.026720 is 22.3% of average load 0.119687 LDB: Average compute 0.001350 is 1.1% of average load 0.119687 LDB: TIME 8378.62 LOAD: AVG 0.119687 MAX 0.162339 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.699 MB LDB: TIME 8378.62 LOAD: AVG 0.119687 MAX 0.162339 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.723 MB LDB: TIME 8378.62 LOAD: AVG 0.119687 MAX 0.162339 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.723 MB LDB: ============== END OF LOAD BALANCING =============== 8378.62 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8378.62 PRESSURE: 3201000 -100.754 188.752 89.9581 188.753 75.6008 -127.238 89.9575 -127.236 -194.222 GPRESSURE: 3201000 -70.8528 151.086 68.9761 173.821 72.6148 -105.16 115.441 -148.933 -135.363 PRESSAVG: 3201000 2.85321 -1.89728 16.5317 -1.89722 54.5165 26.252 16.5317 26.252 -36.8392 GPRESSAVG: 3201000 3.08781 -1.27854 16.2891 -2.29223 54.3255 26.4043 16.374 26.4095 -36.813 TIMING: 3201000 CPU: 8377.02, 0.00262332/step Wall: 8377.02, 0.00262332/step, 4.95442 hours remaining, 208.109375 MB of memory in use. ENERGY: 3201000 615.3357 1764.2343 1715.6143 97.2796 -212691.2928 18363.5270 0.0000 0.0000 34363.5788 -155771.7231 298.0188 -190135.3019 -155675.8400 298.9745 -73.1250 -44.5336 561373.0309 6.8435 6.8668 PRESSURE: 3202000 -205.676 46.0593 25.3506 46.0617 -485.085 -23.5691 25.3504 -23.5686 -139.708 GPRESSURE: 3202000 -189.251 143.838 1.62787 65.4225 -458.575 -68.6659 23.1289 -38.1351 -85.0812 PRESSAVG: 3202000 27.1575 13.5324 -15.9379 13.5323 0.829038 -4.63045 -15.9379 -4.63041 -18.0468 GPRESSAVG: 3202000 26.8876 13.6761 -16.0188 13.8507 0.82718 -4.46326 -15.8733 -4.76525 -17.6571 TIMING: 3202000 CPU: 8379.59, 0.00256967/step Wall: 8379.59, 0.00256967/step, 4.85239 hours remaining, 208.312500 MB of memory in use. ENERGY: 3202000 609.6368 1796.0645 1714.1895 87.8271 -212150.0314 17871.5485 0.0000 0.0000 34248.0427 -155822.7223 297.0168 -190070.7650 -155731.5114 298.3818 -276.8227 -244.3024 562702.8382 3.3132 3.3526 PRESSURE: 3203000 102.768 29.9076 116.844 29.9071 105.221 37.5287 116.845 37.5294 161.289 GPRESSURE: 3203000 157.317 58.0848 74.4291 61.1996 122.759 75.8496 155.145 -0.826264 186.065 PRESSAVG: 3203000 -28.4648 -31.7975 -4.64675 -31.7975 -13.0669 -16.525 -4.64675 -16.5249 33.8178 GPRESSAVG: 3203000 -28.2877 -31.9047 -4.91455 -31.9082 -13.0529 -16.6508 -4.42897 -16.3139 33.6147 TIMING: 3203000 CPU: 8382.16, 0.00257447/step Wall: 8382.16, 0.00257447/step, 4.86075 hours remaining, 208.359375 MB of memory in use. ENERGY: 3203000 584.6725 1766.7719 1720.2642 92.4733 -212920.6598 18632.6371 0.0000 0.0000 34343.9403 -155779.9005 297.8485 -190123.8408 -155685.0831 297.5966 123.0929 155.3806 561614.0349 -2.5713 -2.5753 PRESSURE: 3204000 24.1911 54.6453 -2.46173 54.6464 160.683 -134.008 -2.46108 -134.008 115.984 GPRESSURE: 3204000 105.304 105.242 -11.643 49.9648 156.004 -73.5117 -6.77813 -127.557 145.192 PRESSAVG: 3204000 -5.19483 32.2771 -12.9251 32.2771 -12.41 19.6614 -12.9251 19.6614 18.3728 GPRESSAVG: 3204000 -4.98706 32.4839 -12.3958 31.9249 -12.5912 20.0095 -12.7612 19.8002 18.5208 TIMING: 3204000 CPU: 8384.73, 0.00256896/step Wall: 8384.73, 0.00256896/step, 4.84963 hours remaining, 208.359375 MB of memory in use. ENERGY: 3204000 602.6862 1789.5659 1708.5422 90.7217 -212485.7611 18333.1396 0.0000 0.0000 34357.5956 -155603.5098 297.9669 -189961.1054 -155520.3313 298.3061 100.2861 135.4998 561904.6473 0.2560 0.3142 LDB: ============= START OF LOAD BALANCING ============== 8388.65 LDB: ============== END OF LOAD BALANCING =============== 8388.65 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8388.65 LDB: ============= START OF LOAD BALANCING ============== 8388.91 LDB: Largest compute 5840 load 0.024977 is 20.9% of average load 0.119578 LDB: Average compute 0.001361 is 1.1% of average load 0.119578 LDB: TIME 8388.92 LOAD: AVG 0.119578 MAX 0.161344 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.988 MB LDB: TIME 8388.92 LOAD: AVG 0.119578 MAX 0.161344 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.988 MB LDB: TIME 8388.92 LOAD: AVG 0.119578 MAX 0.161344 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.988 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8388.92 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8388.92 PRESSURE: 3205000 -186.837 -18.6986 68.8655 -18.6984 -104.803 51.0976 68.8644 51.0976 78.7292 GPRESSURE: 3205000 -122.05 51.3169 72.1194 -44.7869 -29.706 44.0965 23.7535 80.9178 30.4298 PRESSAVG: 3205000 14.8685 -26.8617 -32.3357 -26.8617 -14.7319 -31.6991 -32.3357 -31.6991 -16.6507 GPRESSAVG: 3205000 14.9762 -27.2652 -32.4858 -26.5769 -14.6132 -31.768 -32.9178 -31.6103 -16.9107 TIMING: 3205000 CPU: 8387.31, 0.00258449/step Wall: 8387.31, 0.00258449/step, 4.87823 hours remaining, 208.027344 MB of memory in use. ENERGY: 3205000 598.2233 1801.5747 1723.4879 102.9101 -212184.9338 18182.9400 0.0000 0.0000 34494.6218 -155281.1760 299.1552 -189775.7978 -155190.8606 298.9086 -70.9701 -40.4421 562977.7139 -5.5047 -5.5159 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3205000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3205000 WRITING COORDINATES TO RESTART FILE AT STEP 3205000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3205000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3206000 -61.0612 77.2612 -8.06138 77.2609 -143.171 -62.4137 -8.06069 -62.4137 -305.767 GPRESSURE: 3206000 -33.6963 -19.5406 -36.3065 154.752 -137.073 -67.4092 -46.9917 -107.639 -233.54 PRESSAVG: 3206000 35.376 40.2627 5.17558 40.2627 4.27739 -3.64229 5.17556 -3.64234 -39.8401 GPRESSAVG: 3206000 35.3674 40.5684 5.02293 40.4022 4.38188 -4.00059 5.42516 -3.33767 -39.8236 TIMING: 3206000 CPU: 8389.95, 0.00264068/step Wall: 8389.95, 0.00264068/step, 4.98355 hours remaining, 208.394531 MB of memory in use. ENERGY: 3206000 601.7564 1853.9128 1709.1587 105.3793 -212044.6589 17848.4583 0.0000 0.0000 34429.4592 -155496.5342 298.5901 -189925.9934 -155407.7162 299.0867 -169.9995 -134.7698 561639.5658 -0.0623 -0.0248 PRESSURE: 3207000 -101.626 191.604 -96.3264 191.606 12.5655 268.411 -96.3275 268.411 304.122 GPRESSURE: 3207000 -40.7385 121.023 -104.789 232.43 35.8538 315.844 -42.5396 192.389 326.816 PRESSAVG: 3207000 -1.89922 22.1837 9.71543 22.1837 7.32936 22.0897 9.71542 22.0897 1.48271 GPRESSAVG: 3207000 -2.20759 21.8729 9.99126 22.1599 7.56283 22.2151 9.85312 21.739 1.6511 TIMING: 3207000 CPU: 8392.53, 0.0025748/step Wall: 8392.53, 0.0025748/step, 4.8585 hours remaining, 208.394531 MB of memory in use. ENERGY: 3207000 625.1033 1823.6615 1719.4103 121.4427 -212580.9888 18267.1873 0.0000 0.0000 34550.4025 -155473.7812 299.6390 -190024.1837 -155379.9886 299.2843 71.6873 107.3105 560460.1380 2.3043 2.3354 PRESSURE: 3208000 170.005 135.022 -137.599 135.022 166.581 -93.1366 -137.598 -93.138 -13.82 GPRESSURE: 3208000 203.674 114.187 -80.8819 119.266 232.015 -73.9235 -183.004 -100.249 -20.5502 PRESSAVG: 3208000 19.4899 22.4702 7.56005 22.4702 -18.5185 16.8323 7.56004 16.8323 6.68583 GPRESSAVG: 3208000 19.5103 22.4359 7.45696 22.3761 -18.6304 16.7192 7.53656 16.7202 6.80282 TIMING: 3208000 CPU: 8395.1, 0.00257473/step Wall: 8395.1, 0.00257473/step, 4.85766 hours remaining, 208.464844 MB of memory in use. ENERGY: 3208000 600.0670 1805.7296 1716.4245 107.9852 -212584.2587 18519.1024 0.0000 0.0000 34557.9636 -155276.9863 299.7046 -189834.9500 -155194.7927 299.7694 107.5888 138.3796 563242.8569 2.5524 2.5609 LDB: ============= START OF LOAD BALANCING ============== 8399.03 LDB: ============== END OF LOAD BALANCING =============== 8399.03 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8399.03 LDB: ============= START OF LOAD BALANCING ============== 8399.29 LDB: Largest compute 5840 load 0.025154 is 21.0% of average load 0.119615 LDB: Average compute 0.001355 is 1.1% of average load 0.119615 LDB: TIME 8399.3 LOAD: AVG 0.119615 MAX 0.161272 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.016 MB LDB: TIME 8399.3 LOAD: AVG 0.119615 MAX 0.161272 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.258 MB LDB: TIME 8399.3 LOAD: AVG 0.119615 MAX 0.161272 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.258 MB LDB: ============== END OF LOAD BALANCING =============== 8399.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8399.3 PRESSURE: 3209000 43.3475 140.909 -89.6399 140.909 198.286 137.967 -89.6402 137.966 263.368 GPRESSURE: 3209000 56.2564 185.085 -41.0187 138.317 219.496 54.7656 -109.048 224.032 318.482 PRESSAVG: 3209000 -3.3285 -32.4546 9.15625 -32.4546 10.7075 2.12116 9.15622 2.12116 -24.2168 GPRESSAVG: 3209000 -3.29831 -32.5719 9.53414 -32.4995 10.6535 2.17887 9.1294 2.0754 -24.1479 TIMING: 3209000 CPU: 8397.7, 0.00259192/step Wall: 8397.7, 0.00259192/step, 4.88937 hours remaining, 206.527344 MB of memory in use. ENERGY: 3209000 593.8625 1826.7190 1702.3612 99.3436 -212611.2595 18560.2494 0.0000 0.0000 34483.8832 -155344.8407 299.0621 -189828.7239 -155254.2814 299.1151 168.3340 198.0781 560363.7734 -5.6126 -5.5976 PRESSURE: 3210000 188.478 -37.4261 -17.7006 -37.4242 196.484 -9.17143 -17.7 -9.17266 -66.7701 GPRESSURE: 3210000 199.698 -25.8415 0.632718 3.20549 191.59 -35.2362 -17.7819 51.24 11.074 PRESSAVG: 3210000 -12.0604 24.0096 26.9243 24.0095 17.3772 -0.751234 26.9243 -0.751183 2.86976 GPRESSAVG: 3210000 -12.0782 24.2582 26.9572 24.4505 17.7574 -0.851425 27.0708 -0.589084 2.56635 TIMING: 3210000 CPU: 8400.27, 0.00257251/step Wall: 8400.27, 0.00257251/step, 4.85203 hours remaining, 206.730469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3210000 643.5381 1809.5719 1721.0966 98.5117 -212720.0889 18462.2826 0.0000 0.0000 34360.4752 -155624.6128 297.9919 -189985.0879 -155528.9654 298.8352 106.0641 134.1209 561907.4606 2.7288 2.7485 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3210000 WRITING VELOCITIES TO RESTART FILE AT STEP 3210000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3210000 WRITING COORDINATES TO RESTART FILE AT STEP 3210000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3211000 86.2616 16.6641 -112.348 16.6641 -125.281 -50.6619 -112.348 -50.6624 -19.2199 GPRESSURE: 3211000 154.294 -42.6692 -97.0752 -2.715 -93.0273 3.86148 -135.215 -44.6401 -20.7264 PRESSAVG: 3211000 1.15051 -39.2752 -4.28196 -39.2752 10.4187 -58.7448 -4.28195 -58.7448 -1.44864 GPRESSAVG: 3211000 1.18167 -39.7154 -4.46924 -39.3718 9.97289 -58.3909 -4.28081 -58.8353 -1.18743 TIMING: 3211000 CPU: 8402.87, 0.00260452/step Wall: 8402.87, 0.00260452/step, 4.91168 hours remaining, 206.730469 MB of memory in use. ENERGY: 3211000 604.4679 1777.8320 1694.5811 98.8073 -212167.8097 18036.7037 0.0000 0.0000 34586.3620 -155369.0556 299.9509 -189955.4176 -155267.7190 298.7386 -19.4132 13.5134 560980.3898 3.3735 3.3224 PRESSURE: 3212000 -167.513 112.01 -65.7262 112.011 45.4305 -153.822 -65.7259 -153.822 -135.566 GPRESSURE: 3212000 -134.121 106.658 22.0534 104.947 99.9265 -125.853 -106.73 -261.148 -139.142 PRESSAVG: 3212000 6.19188 2.48419 -39.4771 2.48424 -13.7952 6.12735 -39.4771 6.12733 -1.33059 GPRESSAVG: 3212000 6.36805 2.50592 -39.2908 2.56742 -13.9655 5.78823 -40.0009 6.17861 -1.49908 TIMING: 3212000 CPU: 8405.45, 0.0025744/step Wall: 8405.45, 0.0025744/step, 4.85416 hours remaining, 206.730469 MB of memory in use. ENERGY: 3212000 632.0547 1797.1267 1734.4742 104.1347 -212011.2879 18019.4239 0.0000 0.0000 34480.2448 -155243.8289 299.0306 -189724.0737 -155156.1091 300.0546 -85.8828 -57.7790 562125.3544 -2.9780 -3.0322 LDB: ============= START OF LOAD BALANCING ============== 8409.37 LDB: ============== END OF LOAD BALANCING =============== 8409.37 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8409.38 LDB: ============= START OF LOAD BALANCING ============== 8409.63 LDB: Largest compute 5840 load 0.024915 is 20.8% of average load 0.119681 LDB: Average compute 0.001353 is 1.1% of average load 0.119681 LDB: TIME 8409.64 LOAD: AVG 0.119681 MAX 0.161446 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.812 MB LDB: TIME 8409.64 LOAD: AVG 0.119681 MAX 0.161446 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.891 MB LDB: TIME 8409.64 LOAD: AVG 0.119681 MAX 0.161446 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.891 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8409.64 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8409.64 PRESSURE: 3213000 -191.238 -47.8719 -88.6599 -47.873 -253.714 -53.3538 -88.6587 -53.3525 -135.866 GPRESSURE: 3213000 -202.148 -34.4374 -68.7972 -42.8716 -148.653 -65.3477 -18.5456 -34.0526 -135.949 PRESSAVG: 3213000 1.80723 1.61402 5.36791 1.61399 3.05668 -13.386 5.36789 -13.386 -11.4567 GPRESSAVG: 3213000 1.23999 1.70477 5.02189 1.49733 3.35409 -13.6312 5.45559 -13.5207 -11.2751 TIMING: 3213000 CPU: 8408.04, 0.00258953/step Wall: 8408.04, 0.00258953/step, 4.88198 hours remaining, 208.273438 MB of memory in use. ENERGY: 3213000 635.1178 1785.0988 1700.6198 104.3258 -212035.0575 17937.2730 0.0000 0.0000 34381.6234 -155490.9988 298.1753 -189872.6222 -155389.4045 299.3500 -193.6058 -162.2502 562013.8480 -2.1976 -2.2270 PRESSURE: 3214000 -205.889 -22.2405 -25.5973 -22.2394 -29.141 -89.7108 -25.5977 -89.7116 -118.583 GPRESSURE: 3214000 -211.338 27.7095 -21.1737 -89.9279 17.5874 36.3923 -86.0947 -102.479 -68.7707 PRESSAVG: 3214000 14.7497 -15.1199 -6.08583 -15.1198 0.518604 -5.31899 -6.08586 -5.31902 -24.0247 GPRESSAVG: 3214000 14.9493 -14.8819 -5.75689 -15.1855 0.376101 -5.24219 -6.2543 -5.30906 -23.9419 TIMING: 3214000 CPU: 8410.61, 0.00257491/step Wall: 8410.61, 0.00257491/step, 4.8537 hours remaining, 208.476562 MB of memory in use. ENERGY: 3214000 613.1671 1763.7452 1732.1900 101.5714 -212328.4297 18183.5527 0.0000 0.0000 34520.8620 -155413.3413 299.3828 -189934.2033 -155317.9896 299.0638 -117.8712 -87.5069 562845.1716 -2.9188 -2.8722 PRESSURE: 3215000 0.763504 -52.1681 -61.8749 -52.1689 -32.0504 64.7822 -61.8745 64.7827 59.1907 GPRESSURE: 3215000 46.6349 -36.7823 -50.5864 -61.7482 -28.5839 100.532 -114.228 19.1462 112.924 PRESSAVG: 3215000 -2.14999 -26.4989 -8.20983 -26.4989 -5.48294 -20.8402 -8.2098 -20.8402 -0.184008 GPRESSAVG: 3215000 -2.20917 -26.4442 -7.75734 -26.433 -5.57795 -20.9021 -8.21977 -20.6266 0.0082233 TIMING: 3215000 CPU: 8413.18, 0.00257219/step Wall: 8413.18, 0.00257219/step, 4.84787 hours remaining, 208.476562 MB of memory in use. ENERGY: 3215000 577.4890 1727.1518 1717.9662 107.9902 -212146.5791 18259.8822 0.0000 0.0000 34394.2868 -155361.8129 298.2851 -189756.0997 -155268.1869 298.8041 9.3013 43.6585 561585.2391 -2.6056 -2.5930 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3215000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3215000 WRITING COORDINATES TO RESTART FILE AT STEP 3215000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3215000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3216000 -65.1618 7.4294 -78.5581 7.42898 -224.026 20.9315 -78.5582 20.9311 -47.852 GPRESSURE: 3216000 -3.19926 -2.22243 -105.613 38.6526 -190.532 -19.6238 -82.8802 33.7799 -37.0152 PRESSAVG: 3216000 -15.9909 -9.63635 -18.0843 -9.63634 19.9779 38.201 -18.0843 38.201 -27.8475 GPRESSAVG: 3216000 -15.5507 -10.086 -18.3516 -9.28569 20.1921 38.459 -17.6424 38.1256 -28.1113 TIMING: 3216000 CPU: 8415.77, 0.00258868/step Wall: 8415.77, 0.00258868/step, 4.87822 hours remaining, 208.476562 MB of memory in use. ENERGY: 3216000 604.4877 1749.1629 1725.3635 102.5267 -212175.0439 18128.4868 0.0000 0.0000 34396.7074 -155468.3090 298.3061 -189865.0164 -155378.9705 298.9065 -112.3467 -76.9155 564038.9840 -7.9535 -7.8233 LDB: ============= START OF LOAD BALANCING ============== 8419.7 LDB: ============== END OF LOAD BALANCING =============== 8419.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8419.7 LDB: ============= START OF LOAD BALANCING ============== 8419.96 LDB: Largest compute 5840 load 0.024895 is 20.8% of average load 0.119673 LDB: Average compute 0.001357 is 1.1% of average load 0.119673 LDB: TIME 8419.96 LOAD: AVG 0.119673 MAX 0.161503 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.52 MB LDB: TIME 8419.96 LOAD: AVG 0.119673 MAX 0.161503 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.594 MB LDB: TIME 8419.96 LOAD: AVG 0.119673 MAX 0.161503 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.594 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8419.96 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8419.97 PRESSURE: 3217000 -191.765 -102.906 -92.7949 -102.906 -121.661 -142.008 -92.7935 -142.008 135.166 GPRESSURE: 3217000 -138.99 -117.49 -72.9694 -98.1038 -62.5829 -104.391 -110.372 -152.197 110.772 PRESSAVG: 3217000 24.7029 -22.7698 27.0003 -22.7698 -20.3261 0.822606 27.0003 0.822635 2.09839 GPRESSAVG: 3217000 24.4771 -22.6026 27.0125 -23.319 -20.4643 0.517681 26.8044 0.633103 2.29445 TIMING: 3217000 CPU: 8418.36, 0.0025878/step Wall: 8418.36, 0.0025878/step, 4.87584 hours remaining, 208.156250 MB of memory in use. ENERGY: 3217000 618.4156 1775.7494 1724.9557 107.7729 -212265.5973 18210.0467 0.0000 0.0000 34431.6847 -155396.9721 298.6094 -189828.6569 -155307.6586 299.1425 -59.4203 -30.2671 563843.6932 2.1584 2.1024 PRESSURE: 3218000 -222.42 -248.223 114.115 -248.223 -135.891 45.4982 114.115 45.4993 60.3139 GPRESSURE: 3218000 -180.36 -85.5718 118.295 -240.55 -107.758 39.1113 50.7639 34.3789 91.5353 PRESSAVG: 3218000 21.9121 -12.4707 30.3474 -12.4707 -27.7045 -28.0346 30.3474 -28.0346 5.35663 GPRESSAVG: 3218000 22.3079 -12.4799 29.8963 -11.8457 -27.7839 -28.2545 30.7674 -27.6547 5.33622 TIMING: 3218000 CPU: 8420.93, 0.00257326/step Wall: 8420.93, 0.00257326/step, 4.84773 hours remaining, 208.156250 MB of memory in use. ENERGY: 3218000 584.1273 1765.2420 1736.7904 110.9437 -212318.3896 18206.9064 0.0000 0.0000 34659.6339 -155254.7459 300.5863 -189914.3798 -155161.2458 299.4059 -99.3325 -65.5275 562299.0404 -0.1453 -0.0466 PRESSURE: 3219000 -153.227 34.2242 -108.856 34.2237 -192.379 -26.4825 -108.856 -26.4825 -29.8318 GPRESSURE: 3219000 -164.705 31.2376 -93.6655 63.4883 -145.14 -84.8306 -91.9506 39.1667 29.3659 PRESSAVG: 3219000 -5.88456 10.165 2.43998 10.165 -6.70559 -17.7938 2.44 -17.7938 7.99104 GPRESSAVG: 3219000 -6.32937 9.95569 2.98105 10.4303 -6.50431 -17.8715 2.29715 -18.095 8.19971 TIMING: 3219000 CPU: 8423.51, 0.00257392/step Wall: 8423.51, 0.00257392/step, 4.84827 hours remaining, 208.156250 MB of memory in use. ENERGY: 3219000 641.4721 1766.2627 1722.2177 99.3816 -212466.7599 18216.4202 0.0000 0.0000 34636.0142 -155384.9913 300.3815 -190021.0055 -155296.5270 299.2902 -125.1459 -93.4929 562784.8804 -1.5330 -1.5447 PRESSURE: 3220000 89.5378 -48.4298 -145.385 -48.4288 -167.324 -14.0312 -145.385 -14.0346 -249.503 GPRESSURE: 3220000 144.478 -107.149 -107.703 21.2467 -122.72 -98.1156 -148.791 42.754 -254.802 PRESSAVG: 3220000 6.08629 -2.76148 -17.0939 -2.76149 -14.1278 -16.5026 -17.0939 -16.5026 4.22066 GPRESSAVG: 3220000 6.3458 -2.93976 -17.4572 -2.87286 -14.1306 -16.4235 -17.1193 -16.5607 3.93136 TIMING: 3220000 CPU: 8426.09, 0.00257767/step Wall: 8426.09, 0.00257767/step, 4.85461 hours remaining, 208.156250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3220000 619.5148 1792.5988 1709.3500 120.0026 -212515.3413 18062.7191 0.0000 0.0000 34427.2312 -155783.9248 298.5708 -190211.1559 -155694.2121 298.5491 -109.0965 -77.6812 561155.8515 -1.2736 -1.2845 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3220000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3220000 WRITING COORDINATES TO RESTART FILE AT STEP 3220000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3220000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 8430.08 LDB: ============== END OF LOAD BALANCING =============== 8430.08 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8430.08 LDB: ============= START OF LOAD BALANCING ============== 8430.34 LDB: Largest compute 5840 load 0.024144 is 20.2% of average load 0.119588 LDB: Average compute 0.001350 is 1.1% of average load 0.119588 LDB: TIME 8430.34 LOAD: AVG 0.119588 MAX 0.161441 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.703 MB LDB: TIME 8430.34 LOAD: AVG 0.119588 MAX 0.161441 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.848 MB LDB: TIME 8430.34 LOAD: AVG 0.119588 MAX 0.161441 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.848 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8430.34 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8430.35 PRESSURE: 3221000 -164.237 -15.6039 -29.3125 -15.6035 7.46611 200.728 -29.3125 200.728 97.0031 GPRESSURE: 3221000 -128.193 -5.29556 -24.4131 -57.1141 4.2616 203.997 -55.9477 171.134 168.525 PRESSAVG: 3221000 12.6781 -5.76651 18.166 -5.76651 15.3844 -3.75677 18.166 -3.75679 -26.9567 GPRESSAVG: 3221000 12.3747 -5.4767 18.2861 -5.83304 15.3687 -3.4692 17.6968 -3.64508 -26.6764 TIMING: 3221000 CPU: 8428.74, 0.00265572/step Wall: 8428.74, 0.00265572/step, 5.00087 hours remaining, 207.191406 MB of memory in use. ENERGY: 3221000 618.9998 1737.4335 1699.2645 104.8684 -212168.3217 18173.8870 0.0000 0.0000 34444.3214 -155389.5472 298.7190 -189833.8686 -155292.0710 298.8007 -19.9226 14.8646 562340.5513 0.3686 0.3557 PRESSURE: 3222000 146.112 17.7502 76.3223 17.7503 -111.877 28.8722 76.3216 28.8742 -167.066 GPRESSURE: 3222000 130.067 -50.9991 114.863 54.5735 -11.6693 33.1274 111.425 -9.21185 -153.205 PRESSAVG: 3222000 44.3746 -44.711 -26.6691 -44.711 -0.372841 -16.712 -26.6692 -16.712 -26.9067 GPRESSAVG: 3222000 44.5137 -44.6533 -26.3454 -44.6673 -0.350926 -16.8744 -26.6794 -17.1426 -27.2073 TIMING: 3222000 CPU: 8431.31, 0.00257259/step Wall: 8431.31, 0.00257259/step, 4.84362 hours remaining, 207.191406 MB of memory in use. ENERGY: 3222000 595.5757 1748.9553 1707.2189 107.7090 -212121.5173 17954.7592 0.0000 0.0000 34481.9482 -155525.3511 299.0453 -190007.2993 -155423.7985 299.0363 -44.2771 -11.6026 560396.8896 5.6984 5.6519 PRESSURE: 3223000 50.6841 122.584 45.5995 122.584 -155.263 52.9309 45.6016 52.9302 -74.8101 GPRESSURE: 3223000 29.4086 125.346 105.936 58.5088 -125.779 6.38399 76.8805 103.872 14.9227 PRESSAVG: 3223000 -6.21435 16.8355 -48.2138 16.8355 -24.5602 1.31837 -48.2138 1.31837 12.8891 GPRESSAVG: 3223000 -6.14688 16.7736 -48.7249 16.7666 -24.7857 1.46735 -48.0598 1.69696 13.142 TIMING: 3223000 CPU: 8433.89, 0.0025776/step Wall: 8433.89, 0.0025776/step, 4.85234 hours remaining, 207.410156 MB of memory in use. ENERGY: 3223000 631.0218 1786.1385 1705.2050 98.5413 -212499.2791 18320.6463 0.0000 0.0000 34609.9211 -155347.8050 300.1552 -189957.7261 -155259.9135 299.0649 -59.7962 -27.1493 562426.3800 -5.9618 -5.9302 PRESSURE: 3224000 80.7838 54.1276 -20.8049 54.1275 -153.684 56.6691 -20.8039 56.6689 -12.2978 GPRESSURE: 3224000 74.6137 19.1835 -38.2307 18.5782 -84.1861 45.6255 2.73543 52.6654 14.7453 PRESSAVG: 3224000 11.276 -6.53672 -5.47009 -6.53675 -22.9606 2.59664 -5.47008 2.59664 22.4134 GPRESSAVG: 3224000 11.4348 -6.65015 -5.11769 -6.75487 -22.7679 2.84796 -5.49476 2.26638 22.0485 TIMING: 3224000 CPU: 8436.47, 0.00257426/step Wall: 8436.47, 0.00257426/step, 4.84533 hours remaining, 207.410156 MB of memory in use. ENERGY: 3224000 565.5408 1750.5104 1706.1086 97.9457 -212180.3417 18021.3086 0.0000 0.0000 34571.5471 -155467.3804 299.8224 -190038.9275 -155373.5887 298.7243 -28.3993 1.7243 561151.5185 3.5763 3.5718 LDB: ============= START OF LOAD BALANCING ============== 8440.39 LDB: ============== END OF LOAD BALANCING =============== 8440.39 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8440.39 LDB: ============= START OF LOAD BALANCING ============== 8440.65 LDB: Largest compute 5840 load 0.025070 is 20.9% of average load 0.119692 LDB: Average compute 0.001356 is 1.1% of average load 0.119692 LDB: TIME 8440.66 LOAD: AVG 0.119692 MAX 0.160033 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.184 MB LDB: TIME 8440.66 LOAD: AVG 0.119692 MAX 0.160033 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.184 MB LDB: TIME 8440.66 LOAD: AVG 0.119692 MAX 0.160033 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.184 MB LDB: ============== END OF LOAD BALANCING =============== 8440.66 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8440.66 PRESSURE: 3225000 106.993 184.528 -80.1174 184.528 -161.254 93.7971 -80.1174 93.7965 -121.425 GPRESSURE: 3225000 192.292 96.6206 -89.5777 270.876 -159.213 173.984 -89.4871 59.9402 -109.685 PRESSAVG: 3225000 28.415 -8.10646 -4.44874 -8.10643 -15.5553 -8.1191 -4.44874 -8.11913 2.36541 GPRESSAVG: 3225000 28.2902 -8.05407 -4.2986 -7.59032 -15.7111 -8.29304 -4.3647 -7.81745 2.37601 TIMING: 3225000 CPU: 8439.05, 0.00258566/step Wall: 8439.05, 0.00258566/step, 4.86606 hours remaining, 207.441406 MB of memory in use. ENERGY: 3225000 649.0173 1770.8392 1694.3076 102.0362 -212880.4078 18370.9430 0.0000 0.0000 34867.6137 -155425.6508 302.3900 -190293.2645 -155330.0523 298.9044 -58.5621 -25.5355 561626.7740 5.0751 4.9850 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3225000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3225000 WRITING COORDINATES TO RESTART FILE AT STEP 3225000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3225000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3226000 -161.94 -18.9554 -117.069 -18.955 -30.0866 166.241 -117.069 166.24 129.871 GPRESSURE: 3226000 -173.5 48.4475 -39.0142 -59.928 -34.7498 101.334 -153.535 231.578 243.221 PRESSAVG: 3226000 8.56685 1.21982 -12.0877 1.21981 -30.6533 -2.82704 -12.0877 -2.82704 46.8335 GPRESSAVG: 3226000 8.32484 1.47909 -11.5771 0.373092 -30.9077 -3.49932 -12.5992 -2.86634 46.9689 TIMING: 3226000 CPU: 8441.83, 0.0027769/step Wall: 8441.83, 0.0027769/step, 5.22519 hours remaining, 207.714844 MB of memory in use. ENERGY: 3226000 631.4728 1811.2780 1714.7671 110.5385 -212394.9610 18451.6947 0.0000 0.0000 34384.0676 -155291.1423 298.1965 -189675.2099 -155195.8167 299.5514 -20.7187 11.6571 562551.3990 8.2490 8.1287 PRESSURE: 3227000 76.1019 -118.608 -30.3991 -118.607 96.6639 60.0283 -30.3986 60.0296 237.677 GPRESSURE: 3227000 118.956 -184.176 -33.6168 -108.338 133.55 42.765 -20.0252 32.3647 264.947 PRESSAVG: 3227000 28.9697 -11.8326 10.4657 -11.8326 -27.9519 28.0946 10.4657 28.0946 -0.110558 GPRESSAVG: 3227000 28.9214 -12.0808 9.82138 -11.5645 -27.8597 28.9348 10.7013 28.1462 -0.134256 TIMING: 3227000 CPU: 8444.41, 0.00257723/step Wall: 8444.41, 0.00257723/step, 4.84877 hours remaining, 207.714844 MB of memory in use. ENERGY: 3227000 589.7137 1794.3894 1708.0145 101.8534 -212826.3515 18472.6356 0.0000 0.0000 34691.3937 -155468.3512 300.8618 -190159.7449 -155379.7947 299.4737 136.8144 172.4844 559865.7395 0.3024 0.3091 PRESSURE: 3228000 -322.415 14.3578 -35.8819 14.358 -28.5977 8.40923 -35.8812 8.40919 -92.008 GPRESSURE: 3228000 -259.972 40.0383 -67.9946 -24.3091 -21.239 31.5524 -53.518 -35.9476 -49.4219 PRESSAVG: 3228000 -10.5563 6.34535 -16.8882 6.34533 9.49689 3.38592 -16.8882 3.3859 -2.80837 GPRESSAVG: 3228000 -10.4821 6.41013 -16.5554 6.43062 9.41342 3.60201 -17.3679 2.97046 -2.66543 TIMING: 3228000 CPU: 8446.98, 0.0025742/step Wall: 8446.98, 0.0025742/step, 4.84236 hours remaining, 207.714844 MB of memory in use. ENERGY: 3228000 608.6539 1775.3764 1679.0600 104.0373 -212183.8868 17996.1995 0.0000 0.0000 34412.8723 -155607.6874 298.4463 -190020.5598 -155514.3134 298.3757 -147.6735 -110.2110 560432.8987 -1.2893 -1.2447 LDB: ============= START OF LOAD BALANCING ============== 8450.91 LDB: ============== END OF LOAD BALANCING =============== 8450.91 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8450.91 LDB: ============= START OF LOAD BALANCING ============== 8451.17 LDB: Largest compute 5840 load 0.024271 is 20.3% of average load 0.119572 LDB: Average compute 0.001348 is 1.1% of average load 0.119572 LDB: TIME 8451.17 LOAD: AVG 0.119572 MAX 0.16081 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.27 MB LDB: TIME 8451.17 LOAD: AVG 0.119572 MAX 0.16081 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.289 MB LDB: TIME 8451.17 LOAD: AVG 0.119572 MAX 0.16081 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.289 MB LDB: ============== END OF LOAD BALANCING =============== 8451.17 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8451.18 PRESSURE: 3229000 -209.01 -14.3101 -135.226 -14.3112 -76.0844 -127.539 -135.226 -127.539 -46.8621 GPRESSURE: 3229000 -222.487 49.4189 -129.833 -35.5135 -8.53549 -47.1494 -65.0704 -150.97 -10.1702 PRESSAVG: 3229000 4.54388 5.92139 -34.4741 5.92139 1.37945 13.5626 -34.4741 13.5626 8.72223 GPRESSAVG: 3229000 4.27913 6.35123 -34.2373 5.64314 1.80177 13.1464 -34.0251 13.8488 8.80826 TIMING: 3229000 CPU: 8449.57, 0.0025914/step Wall: 8449.57, 0.0025914/step, 4.87399 hours remaining, 208.769531 MB of memory in use. ENERGY: 3229000 599.4652 1798.9339 1700.6242 100.5848 -212137.9433 18108.1814 0.0000 0.0000 34420.9992 -155409.1545 298.5168 -189830.1538 -155314.0640 298.9287 -110.6523 -80.3977 562084.0954 4.8819 4.9631 PRESSURE: 3230000 1.53702 -94.2791 -106.604 -94.2786 -313.358 36.229 -106.603 36.2288 -168.298 GPRESSURE: 3230000 23.6643 -86.5612 -135.987 -129.99 -300.675 -9.88578 -41.4423 10.7982 -125.173 PRESSAVG: 3230000 11.2822 43.5541 9.50543 43.5541 -5.60277 -19.5981 9.50541 -19.5981 -2.09959 GPRESSAVG: 3230000 11.4797 43.1931 9.69998 43.8817 -5.78346 -19.5597 9.36737 -19.9838 -2.09105 TIMING: 3230000 CPU: 8452.15, 0.00257971/step Wall: 8452.15, 0.00257971/step, 4.85129 hours remaining, 208.972656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3230000 636.8247 1835.5062 1714.6456 108.2637 -212132.0704 18005.1158 0.0000 0.0000 34567.4556 -155264.2586 299.7869 -189831.7143 -155171.1513 299.3799 -160.0397 -134.0613 561391.6381 1.1933 1.2017 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3230000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3230000 WRITING COORDINATES TO RESTART FILE AT STEP 3230000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3230000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3231000 284.106 -10.7993 34.9171 -10.7996 92.1033 19.3358 34.9165 19.3356 -70.81 GPRESSURE: 3231000 219.547 62.5309 49.0877 38.6406 158.782 -39.2983 112.742 129.507 11.4226 PRESSAVG: 3231000 2.16227 -20.0779 1.36798 -20.0779 4.19119 4.88599 1.36801 4.88597 7.99809 GPRESSAVG: 3231000 1.96657 -19.8556 1.23749 -20.3642 4.33313 4.70055 1.71014 5.40447 8.07921 TIMING: 3231000 CPU: 8454.75, 0.00260042/step Wall: 8454.75, 0.00260042/step, 4.88952 hours remaining, 209.113281 MB of memory in use. ENERGY: 3231000 592.3852 1805.1913 1722.9579 103.5690 -212252.8860 18367.4053 0.0000 0.0000 34568.4707 -155092.9067 299.7957 -189661.3774 -154992.6000 300.0851 101.7999 129.9173 561700.9342 4.7838 4.7930 PRESSURE: 3232000 48.7225 -77.5361 -31.0948 -77.5359 18.0163 -25.7842 -31.0936 -25.7839 -62.1509 GPRESSURE: 3232000 85.1585 -41.1973 22.2936 -98.5519 32.0318 -12.5279 -43.0233 -74.74 -13.3488 PRESSAVG: 3232000 24.0454 -7.93536 11.6666 -7.93539 14.845 33.9013 11.6667 33.9013 -21.1435 GPRESSAVG: 3232000 24.2946 -7.92078 11.543 -7.71814 14.6001 33.8965 11.9525 33.8653 -20.9659 TIMING: 3232000 CPU: 8457.33, 0.00257601/step Wall: 8457.33, 0.00257601/step, 4.8429 hours remaining, 209.113281 MB of memory in use. ENERGY: 3232000 624.5627 1704.4837 1725.4738 101.7678 -213159.0354 18555.6157 0.0000 0.0000 34599.5490 -155847.5827 300.0652 -190447.1318 -155753.3734 299.3110 1.5293 34.6138 560822.5306 5.9156 5.9763 LDB: ============= START OF LOAD BALANCING ============== 8461.25 LDB: ============== END OF LOAD BALANCING =============== 8461.25 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8461.26 LDB: ============= START OF LOAD BALANCING ============== 8461.51 LDB: Largest compute 5840 load 0.024966 is 20.9% of average load 0.119727 LDB: Average compute 0.001352 is 1.1% of average load 0.119727 LDB: TIME 8461.52 LOAD: AVG 0.119727 MAX 0.160947 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.672 MB LDB: TIME 8461.52 LOAD: AVG 0.119727 MAX 0.160947 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.672 MB LDB: TIME 8461.52 LOAD: AVG 0.119727 MAX 0.160947 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.672 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8461.52 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8461.52 PRESSURE: 3233000 91.0544 -126.415 78.363 -126.415 133.367 150.454 78.3629 150.455 -81.6168 GPRESSURE: 3233000 156.95 -124.704 54.1087 -132.468 126.635 168.091 101.823 158.487 -44.2771 PRESSAVG: 3233000 -22.696 -18.6568 31.6067 -18.6569 33.1809 -1.15564 31.6067 -1.15561 -13.1239 GPRESSAVG: 3233000 -22.5118 -18.2649 31.8798 -18.4081 33.2316 -0.982678 31.2213 -1.28849 -13.4652 TIMING: 3233000 CPU: 8459.92, 0.00258964/step Wall: 8459.92, 0.00258964/step, 4.8678 hours remaining, 206.929688 MB of memory in use. ENERGY: 3233000 572.0483 1761.9141 1711.1326 88.7681 -212908.0099 18470.8750 0.0000 0.0000 34147.2046 -156156.0671 296.1423 -190303.2717 -156056.5213 297.2523 47.6014 79.7692 561153.0651 -0.8797 -0.9152 PRESSURE: 3234000 124.67 -85.4019 159.416 -85.401 27.6739 11.077 159.417 11.0772 29.9917 GPRESSURE: 3234000 143.538 -148.324 209.496 -3.07963 70.9131 54.4565 116.524 -27.7528 68.4832 PRESSAVG: 3234000 18.4717 -14.6468 4.59421 -14.6468 30.5418 -32.8854 4.59422 -32.8855 -19.1594 GPRESSAVG: 3234000 18.3782 -14.9193 4.68519 -14.3819 30.5276 -32.7289 4.38825 -32.8973 -18.941 TIMING: 3234000 CPU: 8462.49, 0.00257677/step Wall: 8462.49, 0.00257677/step, 4.84289 hours remaining, 206.972656 MB of memory in use. ENERGY: 3234000 608.5465 1801.5402 1725.6064 90.5585 -212721.4743 18478.3738 0.0000 0.0000 34450.7662 -155566.0827 298.7749 -190016.8489 -155474.3726 298.4676 60.7785 94.3115 561997.7607 9.9514 9.9883 PRESSURE: 3235000 47.223 18.7329 21.7717 18.732 73.4944 16.3231 21.7715 16.3214 47.6455 GPRESSURE: 3235000 78.985 105.556 3.51995 44.1778 129.311 7.86176 -42.5614 -8.87764 65.9321 PRESSAVG: 3235000 0.539564 -0.860957 20.3655 -0.860974 26.8286 8.9343 20.3655 8.93433 -39.209 GPRESSAVG: 3235000 0.68998 -0.519913 20.0856 -1.48041 26.8946 8.88831 20.5431 8.95737 -39.2755 TIMING: 3235000 CPU: 8465.07, 0.00257285/step Wall: 8465.07, 0.00257285/step, 4.83481 hours remaining, 206.988281 MB of memory in use. ENERGY: 3235000 593.3984 1833.7682 1688.0085 103.5500 -212344.9324 18271.1701 0.0000 0.0000 34448.7320 -155406.3053 298.7573 -189855.0373 -155311.4237 299.1262 56.1210 91.4093 562755.4776 -3.9469 -3.8970 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3235000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3235000 WRITING COORDINATES TO RESTART FILE AT STEP 3235000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3235000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3236000 -65.9965 -65.6884 15.8535 -65.6883 -317.822 -167.22 15.8532 -167.22 62.0817 GPRESSURE: 3236000 -13.517 -16.4827 -17.6988 -27.9755 -318.892 -155.558 -8.02105 -194.129 107.593 PRESSAVG: 3236000 16.4082 2.02425 -21.8733 2.02427 -31.5901 -11.5324 -21.8734 -11.5324 -3.34372 GPRESSAVG: 3236000 16.2842 2.00939 -22.2814 2.33803 -31.9327 -11.7583 -21.7374 -11.1109 -2.90276 TIMING: 3236000 CPU: 8468.03, 0.00296606/step Wall: 8468.03, 0.00296606/step, 5.57291 hours remaining, 206.988281 MB of memory in use. ENERGY: 3236000 600.9584 1778.7296 1720.0801 112.4665 -212226.3633 18006.2230 0.0000 0.0000 34536.3908 -155471.5148 299.5175 -190007.9057 -155385.4596 299.1055 -107.2456 -74.9387 561334.2875 -6.1752 -6.1838 LDB: ============= START OF LOAD BALANCING ============== 8471.96 LDB: ============== END OF LOAD BALANCING =============== 8471.96 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8471.96 LDB: ============= START OF LOAD BALANCING ============== 8472.22 LDB: Largest compute 5840 load 0.026245 is 21.9% of average load 0.119609 LDB: Average compute 0.001352 is 1.1% of average load 0.119609 LDB: TIME 8472.23 LOAD: AVG 0.119609 MAX 0.159752 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.695 MB LDB: TIME 8472.23 LOAD: AVG 0.119609 MAX 0.159752 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.695 MB LDB: TIME 8472.23 LOAD: AVG 0.119609 MAX 0.159752 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.695 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8472.23 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8472.23 PRESSURE: 3237000 -11.932 -101.472 -7.29545 -101.471 -414.826 157.796 -7.29545 157.796 -21.3748 GPRESSURE: 3237000 27.1449 -89.6969 -18.5031 -87.497 -369.187 124.496 -35.7905 142.525 -7.2787 PRESSAVG: 3237000 31.9393 7.44979 7.39639 7.44984 -23.7508 0.155538 7.39634 0.155539 7.83158 GPRESSAVG: 3237000 31.9207 7.25357 7.49267 7.18934 -23.6263 0.123541 7.12657 -0.127697 7.35145 TIMING: 3237000 CPU: 8470.63, 0.00259819/step Wall: 8470.63, 0.00259819/step, 4.881 hours remaining, 208.027344 MB of memory in use. ENERGY: 3237000 619.3129 1794.2996 1704.6603 103.5222 -212178.6448 18154.8986 0.0000 0.0000 34631.3497 -155170.6015 300.3410 -189801.9512 -155079.0990 299.1582 -149.3777 -116.4403 562634.2870 5.3400 5.2153 PRESSURE: 3238000 227.448 133.814 -71.1233 133.813 -138.154 70.7269 -71.1242 70.7265 -9.7499 GPRESSURE: 3238000 257.046 52.3898 -132.694 101.589 -66.1819 72.1441 2.35101 12.1032 -26.1905 PRESSAVG: 3238000 -17.3348 6.13837 -6.27411 6.13838 -19.3034 -19.2456 -6.27411 -19.2456 44.3595 GPRESSAVG: 3238000 -17.7585 6.38281 -6.63094 6.15211 -18.6949 -19.1786 -5.90609 -19.1592 44.3402 TIMING: 3238000 CPU: 8473.21, 0.00258106/step Wall: 8473.21, 0.00258106/step, 4.8481 hours remaining, 208.339844 MB of memory in use. ENERGY: 3238000 631.9510 1729.7753 1702.4478 89.1276 -212666.5214 18390.9067 0.0000 0.0000 34578.0204 -155544.2925 299.8785 -190122.3129 -155444.3550 299.4154 26.5150 54.8913 560766.9773 2.5738 2.6289 PRESSURE: 3239000 167.721 22.8243 125.622 22.8257 -102.101 -0.921778 125.622 -0.922491 -232.671 GPRESSURE: 3239000 166.811 25.4488 177.253 -46.9024 -63.2352 -48.533 96.374 45.7929 -173.517 PRESSAVG: 3239000 17.5554 4.34323 10.9528 4.34321 -7.73496 -1.71566 10.9528 -1.71566 3.94835 GPRESSAVG: 3239000 18.0873 4.12107 11.1468 4.29236 -8.28731 -1.38821 10.7101 -1.69732 3.95276 TIMING: 3239000 CPU: 8475.78, 0.00256774/step Wall: 8475.78, 0.00256774/step, 4.82235 hours remaining, 208.339844 MB of memory in use. ENERGY: 3239000 609.0252 1768.7052 1731.6830 107.9245 -212209.2150 18131.1773 0.0000 0.0000 34519.6775 -155341.0224 299.3725 -189860.6999 -155249.6103 299.1980 -55.6836 -23.3138 559502.7641 4.5896 4.5842 PRESSURE: 3240000 -197.234 90.9432 74.3146 90.9444 -325.86 241.168 74.3133 241.167 -344.643 GPRESSURE: 3240000 -204.888 76.3957 -11.3759 167.449 -287.72 356.645 138.944 263.144 -274.536 PRESSAVG: 3240000 20.2329 24.892 7.64193 24.892 26.5894 9.36559 7.64196 9.36561 -30.5023 GPRESSAVG: 3240000 20.1172 25.2724 7.82596 24.8773 26.9269 9.03126 7.93879 9.59097 -30.5501 TIMING: 3240000 CPU: 8478.35, 0.00257352/step Wall: 8478.35, 0.00257352/step, 4.83251 hours remaining, 208.339844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3240000 621.0871 1779.0580 1710.7442 90.5019 -212271.4420 18079.2109 0.0000 0.0000 34646.1713 -155344.6686 300.4696 -189990.8399 -155254.0998 299.2944 -289.2460 -255.7146 563315.3574 5.4400 5.4980 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3240000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3240000 WRITING COORDINATES TO RESTART FILE AT STEP 3240000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3240000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 8484.98 LDB: ============== END OF LOAD BALANCING =============== 8484.98 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8484.98 LDB: ============= START OF LOAD BALANCING ============== 8485.23 LDB: Largest compute 5840 load 0.023312 is 19.5% of average load 0.119623 LDB: Average compute 0.001357 is 1.1% of average load 0.119623 LDB: TIME 8485.24 LOAD: AVG 0.119623 MAX 0.16116 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.012 MB LDB: TIME 8485.24 LOAD: AVG 0.119623 MAX 0.16116 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.266 MB LDB: TIME 8485.24 LOAD: AVG 0.119623 MAX 0.16116 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.266 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8485.24 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8485.25 PRESSURE: 3241000 201.944 5.61069 -10.3153 5.61132 -23.6696 -94.1969 -10.3162 -94.1982 23.3268 GPRESSURE: 3241000 216.155 51.7155 30.0418 -1.55183 26.7111 -130.75 -14.098 -76.1959 54.167 PRESSAVG: 3241000 19.2996 10.2542 -14.8265 10.2542 -8.84703 4.2095 -14.8265 4.20953 -18.0074 GPRESSAVG: 3241000 19.2495 10.1289 -14.9254 10.4357 -8.56641 4.40673 -15.2226 4.17044 -18.2809 TIMING: 3241000 CPU: 8483.64, 0.00528499/step Wall: 8483.64, 0.00528499/step, 9.92258 hours remaining, 207.441406 MB of memory in use. ENERGY: 3241000 584.0317 1765.5681 1731.1517 103.9171 -212710.3103 18483.4905 0.0000 0.0000 34433.3599 -155608.7914 298.6240 -190042.1512 -155517.5919 298.6418 67.2004 99.0110 561690.6277 -2.5183 -2.5326 PRESSURE: 3242000 -65.1643 -29.1124 -100.459 -29.1129 -18.196 -160.214 -100.459 -160.213 50.7709 GPRESSURE: 3242000 10.0006 101.726 -68.3265 21.5036 0.843917 -136.052 -127.78 -182.076 53.0487 PRESSAVG: 3242000 -33.1341 -37.8079 -7.28148 -37.8079 -11.1688 26.1666 -7.28148 26.1666 27.4101 GPRESSAVG: 3242000 -33.0931 -37.6469 -7.20435 -38.2466 -11.1065 26.0098 -7.07128 26.1625 27.2224 TIMING: 3242000 CPU: 8486.22, 0.00257807/step Wall: 8486.22, 0.00257807/step, 4.83961 hours remaining, 207.847656 MB of memory in use. ENERGY: 3242000 578.0410 1826.8868 1722.6082 103.5135 -212433.0189 18148.7736 0.0000 0.0000 34641.2915 -155411.9041 300.4272 -190053.1956 -155319.5324 298.4364 -10.8631 21.2977 559931.4411 -5.6309 -5.6590 PRESSURE: 3243000 48.2361 -125.569 63.1058 -125.568 85.1775 -24.6459 63.1075 -24.6465 -34.2471 GPRESSURE: 3243000 91.5238 -54.9028 51.9061 -127.795 111.861 4.07099 -7.14327 -26.7112 -1.51258 PRESSAVG: 3243000 -32.5389 5.13862 -20.0063 5.13859 6.95395 31.5224 -20.0063 31.5224 12.6859 GPRESSAVG: 3243000 -32.8566 5.06605 -20.2242 5.4002 6.83514 32.2511 -19.7689 31.2181 13.0523 TIMING: 3243000 CPU: 8488.79, 0.00256899/step Wall: 8488.79, 0.00256899/step, 4.82186 hours remaining, 207.847656 MB of memory in use. ENERGY: 3243000 631.0386 1772.7059 1732.4548 102.1417 -212168.8078 18258.0000 0.0000 0.0000 34469.5034 -155202.9634 298.9374 -189672.4668 -155103.3585 299.3580 33.0555 67.2907 561620.7124 -4.2997 -4.3230 PRESSURE: 3244000 -166.348 -58.7081 -31.4829 -58.7082 -118.733 -100.636 -31.4817 -100.636 29.4522 GPRESSURE: 3244000 -125.742 -85.1185 -76.7941 2.52122 -107.508 5.59629 -42.1454 -231.653 84.9011 PRESSAVG: 3244000 -7.43863 19.3688 -1.30694 19.3688 24.4325 14.0056 -1.30694 14.0055 -4.51777 GPRESSAVG: 3244000 -7.43264 19.1128 -0.797442 19.2922 24.1938 14.137 -1.71731 14.1355 -4.17932 TIMING: 3244000 CPU: 8491.35, 0.00256634/step Wall: 8491.35, 0.00256634/step, 4.81617 hours remaining, 207.847656 MB of memory in use. ENERGY: 3244000 606.8796 1777.6604 1731.0763 104.5158 -212103.3371 18040.0773 0.0000 0.0000 34531.1277 -155312.0000 299.4718 -189843.1277 -155225.7667 299.9831 -85.2097 -49.4495 560812.8589 4.1587 4.1939 LDB: ============= START OF LOAD BALANCING ============== 8495.27 LDB: ============== END OF LOAD BALANCING =============== 8495.28 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8495.28 LDB: ============= START OF LOAD BALANCING ============== 8495.54 LDB: Largest compute 5840 load 0.024737 is 20.7% of average load 0.119708 LDB: Average compute 0.001349 is 1.1% of average load 0.119708 LDB: TIME 8495.54 LOAD: AVG 0.119708 MAX 0.160964 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.957 MB LDB: TIME 8495.54 LOAD: AVG 0.119708 MAX 0.160964 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.125 MB LDB: TIME 8495.54 LOAD: AVG 0.119708 MAX 0.160964 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.125 MB LDB: ============== END OF LOAD BALANCING =============== 8495.54 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8495.55 PRESSURE: 3245000 -176.133 161.756 5.10304 161.756 -97.2208 275.44 5.1015 275.44 119.218 GPRESSURE: 3245000 -142.487 76.8026 -28.61 211.51 -40.699 256.006 9.43085 283.534 118.387 PRESSAVG: 3245000 -36.7052 3.77052 10.8701 3.77053 -4.88884 2.6386 10.8701 2.63858 27.2062 GPRESSAVG: 3245000 -36.9104 4.46788 10.6798 3.94223 -4.6675 2.35528 10.749 2.70277 27.088 TIMING: 3245000 CPU: 8493.94, 0.00258376/step Wall: 8493.94, 0.00258376/step, 4.84813 hours remaining, 207.980469 MB of memory in use. ENERGY: 3245000 582.3162 1781.2201 1723.4739 103.5055 -212440.6266 18208.5377 0.0000 0.0000 34403.4824 -155638.0907 298.3648 -190041.5732 -155545.7941 298.4603 -51.3784 -21.5999 561611.8697 -4.7959 -4.8300 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3245000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3245000 WRITING COORDINATES TO RESTART FILE AT STEP 3245000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3245000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3246000 -229.077 -252.184 80.9747 -252.184 -126.767 -125.212 80.9749 -125.212 55.1908 GPRESSURE: 3246000 -193.579 -291.942 36.2506 -272.112 -76.8162 -119.906 62.2359 -54.6119 53.7532 PRESSAVG: 3246000 -17.9309 20.0352 -10.2696 20.0352 16.2412 3.64902 -10.2696 3.64908 1.978 GPRESSAVG: 3246000 -17.633 19.2628 -10.4831 20.4854 15.9592 3.65756 -10.0939 3.66957 1.69209 TIMING: 3246000 CPU: 8496.53, 0.00259263/step Wall: 8496.53, 0.00259263/step, 4.86407 hours remaining, 208.175781 MB of memory in use. ENERGY: 3246000 628.3116 1778.9511 1724.3566 103.7534 -212023.0223 17999.6885 0.0000 0.0000 34402.2903 -155385.6708 298.3545 -189787.9611 -155296.8345 298.9012 -100.2178 -72.2141 561491.7541 0.0961 0.0061 PRESSURE: 3247000 -77.0557 20.5479 44.0431 20.549 -128.986 56.6132 44.0429 56.6117 206.504 GPRESSURE: 3247000 -70.3841 -33.2483 70.1072 65.6482 -117.077 79.8651 68.1094 53.3488 277.283 PRESSAVG: 3247000 31.0487 -25.8674 26.3512 -25.8674 0.697886 -1.13283 26.3512 -1.13281 -18.0421 GPRESSAVG: 3247000 30.687 -25.2141 26.2762 -26.015 0.758916 -1.42597 26.4116 -1.00276 -17.7643 TIMING: 3247000 CPU: 8499.1, 0.00257496/step Wall: 8499.1, 0.00257496/step, 4.83019 hours remaining, 208.246094 MB of memory in use. ENERGY: 3247000 590.4034 1745.7671 1739.9724 106.2389 -212316.8874 18155.2189 0.0000 0.0000 34481.4084 -155497.8783 299.0407 -189979.2867 -155403.0297 299.2904 0.1541 29.9408 560853.4301 4.5681 4.5605 PRESSURE: 3248000 41.1649 -87.5829 138.954 -87.5831 88.7436 22.5122 138.954 22.5126 103.916 GPRESSURE: 3248000 103.903 -103.432 202.684 8.40567 88.4435 0.165141 95.3963 28.8131 137.931 PRESSAVG: 3248000 13.0922 -5.03368 -26.8206 -5.03367 -3.29032 -7.98305 -26.8206 -7.98308 6.3892 GPRESSAVG: 3248000 13.1375 -4.94774 -26.2102 -4.99951 -3.32167 -7.68918 -26.8372 -8.58172 6.16874 TIMING: 3248000 CPU: 8501.68, 0.0025763/step Wall: 8501.68, 0.0025763/step, 4.83199 hours remaining, 208.246094 MB of memory in use. ENERGY: 3248000 599.1373 1824.0043 1713.6211 105.4169 -212602.3753 18314.6083 0.0000 0.0000 34566.5700 -155479.0173 299.7792 -190045.5873 -155380.9608 299.0295 77.9414 110.0927 561376.0666 5.3970 5.3282 LDB: ============= START OF LOAD BALANCING ============== 8505.61 LDB: ============== END OF LOAD BALANCING =============== 8505.61 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8505.61 LDB: ============= START OF LOAD BALANCING ============== 8505.87 LDB: Largest compute 5840 load 0.024475 is 20.5% of average load 0.119634 LDB: Average compute 0.001343 is 1.1% of average load 0.119634 LDB: TIME 8505.87 LOAD: AVG 0.119634 MAX 0.161629 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.238 MB LDB: TIME 8505.87 LOAD: AVG 0.119634 MAX 0.161629 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.445 MB LDB: TIME 8505.87 LOAD: AVG 0.119634 MAX 0.161629 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.445 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8505.88 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8505.88 PRESSURE: 3249000 -37.5135 -169.791 140.51 -169.791 -8.14369 -100.885 140.512 -100.886 -64.7387 GPRESSURE: 3249000 16.4416 -243.608 102.458 -73.4425 17.5804 -113.823 128.519 -143.862 -49.4353 PRESSAVG: 3249000 32.3933 21.8944 -7.38195 21.8945 5.27671 18.2113 -7.38195 18.2113 -29.5059 GPRESSAVG: 3249000 32.2586 21.4143 -7.58557 21.7758 5.23302 17.984 -7.29299 18.3894 -29.549 TIMING: 3249000 CPU: 8504.28, 0.0025957/step Wall: 8504.28, 0.0025957/step, 4.86766 hours remaining, 207.214844 MB of memory in use. ENERGY: 3249000 617.0275 1844.3906 1730.7693 95.7532 -212193.6739 18066.4356 0.0000 0.0000 34573.3089 -155265.9888 299.8377 -189839.2977 -155178.7894 299.3767 -36.7986 -5.1378 561665.2363 2.7214 2.6475 PRESSURE: 3250000 -4.39482 -53.9446 -142.898 -53.946 15.4432 77.8837 -142.899 77.8833 -183.052 GPRESSURE: 3250000 13.443 21.9837 -140.278 -81.457 58.6171 81.6805 -118.17 104.192 -148.629 PRESSAVG: 3250000 25.7017 -25.9207 -7.97643 -25.9207 -19.5742 -10.8192 -7.97647 -10.8191 -18.0821 GPRESSAVG: 3250000 26.0451 -25.6349 -8.22887 -26.0704 -19.8147 -10.7565 -7.81541 -10.397 -18.1392 TIMING: 3250000 CPU: 8506.86, 0.00257999/step Wall: 8506.86, 0.00257999/step, 4.83749 hours remaining, 207.300781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3250000 616.1862 1861.5167 1703.7304 82.2242 -212237.8396 18222.8280 0.0000 0.0000 34605.7042 -155145.6499 300.1186 -189751.3541 -155050.8784 300.1137 -57.3346 -25.5229 563613.7019 -3.9849 -3.9696 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3250000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3250000 WRITING COORDINATES TO RESTART FILE AT STEP 3250000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3250000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3251000 211.57 73.7399 127.634 73.7398 -84.7623 35.397 127.634 35.3966 -97.2384 GPRESSURE: 3251000 253.627 7.88351 172.867 131.374 -81.8665 -13.9634 141.257 110.494 -41.8099 PRESSAVG: 3251000 -8.74831 -16.9855 -7.79035 -16.9855 -2.75842 18.8573 -7.79037 18.8572 0.803605 GPRESSAVG: 3251000 -8.77749 -17.0864 -7.90709 -16.996 -2.6951 18.3207 -7.76819 18.8738 0.851849 TIMING: 3251000 CPU: 8509.5, 0.00264882/step Wall: 8509.5, 0.00264882/step, 4.9658 hours remaining, 207.300781 MB of memory in use. ENERGY: 3251000 638.7950 1810.8842 1715.6584 109.6199 -212395.2974 18288.4835 0.0000 0.0000 34389.8629 -155441.9935 298.2467 -189831.8564 -155353.3545 299.7012 9.8564 43.3167 561397.5578 -3.5677 -3.5402 PRESSURE: 3252000 -93.6665 -238.909 84.909 -238.909 132.56 53.5373 84.9081 53.5382 -201.796 GPRESSURE: 3252000 -43.0397 -250.555 112.152 -207.578 199.014 -61.259 -26.9433 22.8987 -221.191 PRESSAVG: 3252000 26.6582 -7.90411 4.41972 -7.9042 -21.2129 2.85075 4.4197 2.8508 -8.93156 GPRESSAVG: 3252000 26.8618 -8.39401 4.37653 -8.37277 -21.3785 3.05917 4.37463 2.74906 -8.97253 TIMING: 3252000 CPU: 8512.09, 0.00258281/step Wall: 8512.09, 0.00258281/step, 4.84134 hours remaining, 207.300781 MB of memory in use. ENERGY: 3252000 627.9310 1770.2791 1720.4343 102.7932 -212054.0969 18295.9707 0.0000 0.0000 34449.4519 -155087.2367 298.7635 -189536.6886 -154997.8084 298.7842 -54.3007 -21.7392 561512.7674 -1.1621 -1.1631 LDB: ============= START OF LOAD BALANCING ============== 8516.01 LDB: ============== END OF LOAD BALANCING =============== 8516.01 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8516.02 LDB: ============= START OF LOAD BALANCING ============== 8516.28 LDB: Largest compute 5840 load 0.024119 is 20.1% of average load 0.119724 LDB: Average compute 0.001349 is 1.1% of average load 0.119724 LDB: TIME 8516.28 LOAD: AVG 0.119724 MAX 0.162752 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.703 MB LDB: TIME 8516.28 LOAD: AVG 0.119724 MAX 0.162752 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.836 MB LDB: TIME 8516.28 LOAD: AVG 0.119724 MAX 0.162752 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.836 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8516.28 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8516.29 PRESSURE: 3253000 94.0889 -106.324 9.93663 -106.325 126.234 -163.934 9.93696 -163.933 -140.017 GPRESSURE: 3253000 151.854 -60.5347 -2.49763 -79.9455 121.533 -141.139 71.3518 -112.797 -98.761 PRESSAVG: 3253000 -8.7386 -7.33197 4.97549 -7.33199 33.1272 -20.276 4.97551 -20.276 -6.28267 GPRESSAVG: 3253000 -8.85722 -7.50579 4.98522 -6.96243 33.2397 -20.4976 5.21146 -20.1926 -6.43533 TIMING: 3253000 CPU: 8514.68, 0.00259484/step Wall: 8514.68, 0.00259484/step, 4.86317 hours remaining, 207.500000 MB of memory in use. ENERGY: 3253000 603.8268 1780.6599 1724.4823 113.4664 -212808.8351 18431.2092 0.0000 0.0000 34761.8105 -155393.3801 301.4724 -190155.1906 -155300.6911 299.3776 26.7686 58.2086 561560.4264 6.0353 5.9824 PRESSURE: 3254000 -184.229 184.733 102.614 184.732 -258.06 -74.9637 102.614 -74.9636 -172.645 GPRESSURE: 3254000 -168.8 201.443 86.3343 120.999 -239.162 -61.3518 136.552 -82.8437 -106.455 PRESSAVG: 3254000 -4.80861 19.7245 -37.9764 19.7245 -5.09597 -5.47997 -37.9764 -5.47996 13.23 GPRESSAVG: 3254000 -4.79317 20.0553 -37.8216 19.2295 -5.25014 -5.15867 -37.9473 -5.3665 13.2223 TIMING: 3254000 CPU: 8517.25, 0.00256866/step Wall: 8517.25, 0.00256866/step, 4.81339 hours remaining, 207.500000 MB of memory in use. ENERGY: 3254000 616.3394 1790.4450 1721.4858 103.7560 -212399.2270 18077.5479 0.0000 0.0000 34378.2468 -155711.4060 298.1460 -190089.6528 -155613.5788 298.8756 -204.9781 -171.4723 561554.6574 1.1085 1.0597 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3255000 WRITING COORDINATES TO RESTART FILE AT STEP 3255000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3255000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3255000 107.379 65.2531 77.6608 65.2537 284.79 -22.4526 77.6611 -22.4515 38.8321 GPRESSURE: 3255000 154.588 -4.33016 -11.6669 65.8204 308.203 -78.6562 136.63 19.72 58.3761 PRESSAVG: 3255000 -24.9875 29.5359 27.4875 29.5359 17.3729 -3.0346 27.4875 -3.03465 17.7185 GPRESSAVG: 3255000 -24.9683 29.754 27.3181 29.7478 17.1847 -3.1553 27.0378 -3.28158 17.7867 TIMING: 3255000 CPU: 8519.88, 0.00263293/step Wall: 8519.88, 0.00263293/step, 4.93309 hours remaining, 207.632812 MB of memory in use. ENERGY: 3255000 603.5581 1789.3897 1691.9103 96.7240 -212778.8966 18515.1988 0.0000 0.0000 34143.3652 -155938.7504 296.1090 -190082.1156 -155849.6601 298.1546 143.6673 173.7223 559414.6065 3.3680 3.3344 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3255000 PRESSURE: 3256000 -159.723 -13.6931 -115.644 -13.693 -128.911 -188.364 -115.643 -188.364 -29.9418 GPRESSURE: 3256000 -80.2969 -7.59905 -105.488 -18.0922 -124.13 -274.379 -52.1301 -151.277 -20.9164 PRESSAVG: 3256000 -27.1024 -0.798485 -4.14309 -0.798496 7.6208 -20.4365 -4.14307 -20.4364 3.48879 GPRESSAVG: 3256000 -27.2202 -0.541392 -3.84226 -1.07782 7.89763 -20.1401 -3.92162 -20.462 3.46539 TIMING: 3256000 CPU: 8522.46, 0.00257892/step Wall: 8522.46, 0.00257892/step, 4.83119 hours remaining, 207.644531 MB of memory in use. ENERGY: 3256000 632.6676 1783.5555 1696.5625 97.5408 -212801.4532 18213.2347 0.0000 0.0000 34185.8759 -156192.0162 296.4776 -190377.8921 -156099.3773 296.8548 -106.1920 -75.1143 561638.5083 -5.3309 -5.2857 LDB: ============= START OF LOAD BALANCING ============== 8526.39 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 8526.39 LDB: =============== DONE WITH MIGRATION ================ 8526.39 LDB: ============= START OF LOAD BALANCING ============== 8526.65 LDB: Largest compute 5840 load 0.025196 is 21.1% of average load 0.119652 LDB: Average compute 0.001351 is 1.1% of average load 0.119652 LDB: TIME 8526.65 LOAD: AVG 0.119652 MAX 0.160938 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.242 MB LDB: TIME 8526.65 LOAD: AVG 0.119652 MAX 0.160938 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.484 MB LDB: TIME 8526.65 LOAD: AVG 0.119652 MAX 0.160938 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.484 MB LDB: ============== END OF LOAD BALANCING =============== 8526.66 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8526.66 PRESSURE: 3257000 -57.7172 200.204 110.923 200.204 -69.3164 78.1788 110.923 78.18 -42.3429 GPRESSURE: 3257000 -66.0998 203.229 7.18656 212.402 -27.1459 66.6934 55.5978 117.949 10.0695 PRESSAVG: 3257000 -28.1373 33.8652 6.31866 33.8652 18.5235 0.261154 6.31865 0.261143 4.69782 GPRESSAVG: 3257000 -28.208 33.8391 6.24254 34.0287 18.2843 -0.14593 6.43895 0.150969 4.63246 TIMING: 3257000 CPU: 8525.05, 0.00258747/step Wall: 8525.05, 0.00258747/step, 4.84648 hours remaining, 208.656250 MB of memory in use. ENERGY: 3257000 609.7018 1804.9109 1725.7366 106.9959 -212708.0802 18238.5750 0.0000 0.0000 34364.8986 -155857.2614 298.0302 -190222.1600 -155757.1626 297.3223 -56.4588 -27.7254 560298.9605 -1.6387 -1.7638 PRESSURE: 3258000 92.0349 -84.6326 -27.945 -84.6322 19.9876 29.5559 -27.9459 29.5539 -10.4585 GPRESSURE: 3258000 105.198 -70.6896 -1.35807 -74.8951 19.046 29.6356 -98.7952 66.5106 63.2056 PRESSAVG: 3258000 14.6511 18.0893 3.77199 18.0893 -6.82393 10.784 3.77198 10.7841 -14.822 GPRESSAVG: 3258000 14.6507 17.426 3.87454 18.54 -7.11951 11.2982 3.63851 10.6536 -14.5909 TIMING: 3258000 CPU: 8527.63, 0.00257707/step Wall: 8527.63, 0.00257707/step, 4.82628 hours remaining, 209.160156 MB of memory in use. ENERGY: 3258000 625.5436 1817.5475 1708.3693 107.3711 -212502.5274 18428.0315 0.0000 0.0000 34051.4446 -155764.2198 295.3118 -189815.6644 -155674.0065 298.1680 33.8547 62.4831 561175.8398 -2.3316 -2.3532 PRESSURE: 3259000 -24.6514 8.18158 -13.4315 8.18196 -282.826 42.5728 -13.4311 42.5709 42.6246 GPRESSURE: 3259000 2.88757 -84.8702 -20.4291 4.36372 -219.149 77.8413 25.7942 28.0831 59.9871 PRESSAVG: 3259000 7.08518 4.40793 -13.8334 4.40792 -15.4089 12.3907 -13.8333 12.3907 9.96915 GPRESSAVG: 3259000 6.70683 4.62574 -13.7697 4.34366 -15.1842 12.0337 -13.9608 12.7278 9.97236 TIMING: 3259000 CPU: 8530.2, 0.00257236/step Wall: 8530.2, 0.00257236/step, 4.81674 hours remaining, 209.160156 MB of memory in use. ENERGY: 3259000 589.2375 1737.0464 1711.7474 86.2280 -212570.5672 18247.5955 0.0000 0.0000 34405.5301 -155793.1823 298.3826 -190198.7124 -155703.2827 298.6082 -88.2841 -52.0913 560294.7629 0.5485 0.4983 PRESSURE: 3260000 68.8412 29.4295 120.291 29.4304 247.291 -165.723 120.29 -165.722 119.117 GPRESSURE: 3260000 125.254 10.4745 106.442 32.5133 257.021 -227.253 128.047 -80.3265 155.397 PRESSAVG: 3260000 -25.6007 3.14604 24.3669 3.14605 26.8638 29.6738 24.3669 29.6738 6.14513 GPRESSAVG: 3260000 -25.3846 2.80528 24.3931 3.18667 26.6745 29.8036 24.4465 29.2969 6.23623 TIMING: 3260000 CPU: 8532.78, 0.00258295/step Wall: 8532.78, 0.00258295/step, 4.83586 hours remaining, 209.160156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3260000 630.2165 1847.0415 1721.9614 105.1963 -212834.2224 18453.9938 0.0000 0.0000 34624.0130 -155451.7998 300.2774 -190075.8128 -155360.9128 299.4288 145.0830 179.2239 560432.2695 2.4694 2.5087 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3260000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3260000 WRITING COORDINATES TO RESTART FILE AT STEP 3260000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3260000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 8536.73 LDB: ============== END OF LOAD BALANCING =============== 8536.73 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8536.73 LDB: ============= START OF LOAD BALANCING ============== 8536.99 LDB: Largest compute 5840 load 0.023613 is 19.7% of average load 0.119682 LDB: Average compute 0.001345 is 1.1% of average load 0.119682 LDB: TIME 8537 LOAD: AVG 0.119682 MAX 0.161872 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.746 MB LDB: TIME 8537 LOAD: AVG 0.119682 MAX 0.161872 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.746 MB LDB: TIME 8537 LOAD: AVG 0.119682 MAX 0.161872 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.746 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8537 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8537 PRESSURE: 3261000 145.669 -25.5647 97.7652 -25.565 33.36 -6.8568 97.7654 -6.85567 -25.5115 GPRESSURE: 3261000 180.454 20.7589 68.9717 -24.5068 61.4624 -4.10445 82.4606 -79.4362 25.8772 PRESSAVG: 3261000 -5.78866 -7.60352 1.30712 -7.60354 12.6445 -19.6985 1.3071 -19.6985 -6.62077 GPRESSAVG: 3261000 -6.10915 -6.93684 1.02122 -8.29778 12.7382 -19.7838 1.48153 -19.9094 -6.54246 TIMING: 3261000 CPU: 8535.39, 0.00261134/step Wall: 8535.39, 0.00261134/step, 4.88828 hours remaining, 207.441406 MB of memory in use. ENERGY: 3261000 578.0217 1784.4544 1748.9674 96.1108 -212495.6540 18329.3202 0.0000 0.0000 34472.9361 -155485.8434 298.9672 -189958.7795 -155391.0399 299.2575 51.1725 89.2646 561888.4420 0.0783 0.0289 PRESSURE: 3262000 -333.833 28.9541 69.2429 28.9544 -432.278 53.7274 69.2421 53.7272 -169.657 GPRESSURE: 3262000 -254.481 -23.9318 52.6416 -4.89966 -382.364 87.5314 76.2238 34.4143 -191.361 PRESSAVG: 3262000 -26.5268 47.2062 2.91511 47.2062 3.7503 11.2804 2.91512 11.2804 14.775 GPRESSAVG: 3262000 -26.2542 47.4217 3.21838 47.5555 3.51327 11.1334 2.70587 11.7026 14.8119 TIMING: 3262000 CPU: 8537.97, 0.0025732/step Wall: 8537.97, 0.0025732/step, 4.81616 hours remaining, 207.441406 MB of memory in use. ENERGY: 3262000 635.1945 1792.2660 1731.1093 109.0483 -212164.3366 18113.6791 0.0000 0.0000 34470.7398 -155312.2995 298.9481 -189783.0393 -155216.4735 298.8392 -311.9227 -276.0685 564054.5460 -2.6671 -2.6430 PRESSURE: 3263000 -4.75502 -132.537 118.892 -132.538 -310.727 111.557 118.891 111.558 37.3537 GPRESSURE: 3263000 29.1852 -137.787 67.4262 -186.399 -308.616 66.8656 39.3404 92.9937 92.1762 PRESSAVG: 3263000 11.385 9.70648 11.4779 9.70646 -11.2597 40.4267 11.478 40.4267 -12.9357 GPRESSAVG: 3263000 11.3321 8.70505 11.6355 9.95993 -11.2492 40.5864 11.133 39.8459 -12.9268 TIMING: 3263000 CPU: 8540.54, 0.00257063/step Wall: 8540.54, 0.00257063/step, 4.81065 hours remaining, 207.441406 MB of memory in use. ENERGY: 3263000 595.4096 1842.2993 1695.0523 101.7037 -212037.4178 17945.7871 0.0000 0.0000 34722.9815 -155134.1842 301.1357 -189857.1657 -155042.1931 299.6231 -92.7095 -62.4180 561631.0966 -4.2701 -4.2813 PRESSURE: 3264000 -205.564 -33.8384 91.9027 -33.8383 -138.722 -173.022 91.9028 -173.021 -189.219 GPRESSURE: 3264000 -145.217 -10.0746 118.435 9.05173 -95.1035 -102.335 113.099 -162.74 -199.811 PRESSAVG: 3264000 -10.8274 13.7213 -4.93021 13.7213 9.60128 13.2271 -4.9302 13.2271 19.6696 GPRESSAVG: 3264000 -10.8119 14.2977 -5.2065 13.662 9.6179 12.8364 -4.66472 13.6587 19.4175 TIMING: 3264000 CPU: 8543.11, 0.00256809/step Wall: 8543.11, 0.00256809/step, 4.80519 hours remaining, 207.441406 MB of memory in use. ENERGY: 3264000 596.0629 1763.3401 1716.3410 108.0193 -211954.6846 17912.7461 0.0000 0.0000 34368.7183 -155489.4568 298.0633 -189858.1752 -155392.1728 298.9831 -177.8352 -146.7104 562553.6183 6.1478 6.0745 LDB: ============= START OF LOAD BALANCING ============== 8547.03 LDB: ============== END OF LOAD BALANCING =============== 8547.03 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8547.04 LDB: ============= START OF LOAD BALANCING ============== 8547.3 LDB: Largest compute 5840 load 0.025128 is 21.0% of average load 0.119662 LDB: Average compute 0.001351 is 1.1% of average load 0.119662 LDB: TIME 8547.3 LOAD: AVG 0.119662 MAX 0.163499 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.688 MB LDB: TIME 8547.3 LOAD: AVG 0.119662 MAX 0.163499 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.688 MB LDB: TIME 8547.3 LOAD: AVG 0.119662 MAX 0.163499 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.688 MB LDB: ============== END OF LOAD BALANCING =============== 8547.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8547.31 PRESSURE: 3265000 -86.3444 4.6796 -133.506 4.68036 -216.783 117.654 -133.506 117.655 -19.3734 GPRESSURE: 3265000 -39.5778 65.9784 -135.139 -52.7759 -218.464 45.4202 -188.772 61.4989 42.0944 PRESSAVG: 3265000 -43.7211 4.64819 4.97819 4.64817 38.3019 -0.768843 4.97816 -0.768806 -0.149553 GPRESSAVG: 3265000 -43.8497 4.40745 4.84651 4.524 38.5959 -0.818026 4.8102 -1.11637 -0.0698273 TIMING: 3265000 CPU: 8545.7, 0.00259201/step Wall: 8545.7, 0.00259201/step, 4.84921 hours remaining, 208.019531 MB of memory in use. ENERGY: 3265000 599.5862 1803.3463 1692.0548 107.4024 -212443.5078 18209.0161 0.0000 0.0000 34442.6077 -155589.4942 298.7042 -190032.1020 -155495.4789 298.3524 -107.5001 -71.9823 561988.6748 -1.8562 -1.7745 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3265000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3265000 WRITING COORDINATES TO RESTART FILE AT STEP 3265000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3265000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3266000 -13.4659 -93.0392 -21.8309 -93.0394 -66.7625 -137.576 -21.8316 -137.577 272.324 GPRESSURE: 3266000 77.3056 -104.6 -59.2685 -97.4733 -79.1108 -74.1629 64.6024 -68.1926 293.753 PRESSAVG: 3266000 3.61718 -35.1526 15.3876 -35.1526 -11.135 17.3284 15.3876 17.3284 -3.03434 GPRESSAVG: 3266000 3.79813 -35.4423 15.1641 -34.7188 -11.2054 17.3056 15.9161 17.9869 -3.16034 TIMING: 3266000 CPU: 8548.33, 0.00263341/step Wall: 8548.33, 0.00263341/step, 4.92594 hours remaining, 208.101562 MB of memory in use. ENERGY: 3266000 581.2312 1790.9833 1711.7982 102.2074 -212439.1560 18327.3450 0.0000 0.0000 34508.8046 -155416.7864 299.2782 -189925.5910 -155323.8337 298.7711 64.0320 97.3160 561676.7537 -3.5174 -3.5225 PRESSURE: 3267000 -47.1131 48.5383 5.93167 48.537 -103.444 53.4558 5.93129 53.4563 -109.996 GPRESSURE: 3267000 -13.8884 82.416 40.799 35.2202 -75.7926 68.3249 -34.9002 -16.1961 -90.6602 PRESSAVG: 3267000 -6.06544 -21.0037 -4.42203 -21.0037 6.68061 7.16695 -4.422 7.16694 8.681 GPRESSAVG: 3267000 -6.31422 -20.4747 -4.20427 -21.1881 6.85364 7.47638 -4.7015 6.89417 8.78939 TIMING: 3267000 CPU: 8550.91, 0.00257734/step Wall: 8550.91, 0.00257734/step, 4.82034 hours remaining, 208.101562 MB of memory in use. ENERGY: 3267000 566.5364 1754.6500 1681.5060 103.2827 -212665.0469 18404.6596 0.0000 0.0000 34801.0098 -155353.4024 301.8124 -190154.4122 -155257.9688 299.2124 -86.8510 -60.1138 563060.5531 3.0987 3.1096 PRESSURE: 3268000 -26.1086 -145.696 -1.73298 -145.695 46.8934 12.1454 -1.73293 12.1469 -41.4052 GPRESSURE: 3268000 0.943606 -111.484 39.8352 -135.178 82.9066 45.178 18.2211 -44.1146 -4.0921 PRESSAVG: 3268000 -3.56355 11.6317 -1.06883 11.6317 12.706 4.62867 -1.06886 4.62872 -4.55613 GPRESSAVG: 3268000 -3.32782 11.7194 -1.07429 11.2763 12.7123 3.92638 -0.637672 4.72287 -4.6848 TIMING: 3268000 CPU: 8553.48, 0.00257153/step Wall: 8553.48, 0.00257153/step, 4.80876 hours remaining, 208.101562 MB of memory in use. ENERGY: 3268000 592.2628 1817.4856 1688.6450 104.3056 -211981.5594 18163.5712 0.0000 0.0000 34401.1011 -155214.1882 298.3442 -189615.2893 -155120.7790 299.3849 -6.8735 26.5860 562946.8132 1.5288 1.5666 LDB: ============= START OF LOAD BALANCING ============== 8557.4 LDB: ============== END OF LOAD BALANCING =============== 8557.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8557.41 LDB: ============= START OF LOAD BALANCING ============== 8557.66 LDB: Largest compute 5840 load 0.023967 is 20.0% of average load 0.119664 LDB: Average compute 0.001348 is 1.1% of average load 0.119664 LDB: TIME 8557.67 LOAD: AVG 0.119664 MAX 0.159504 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.812 MB LDB: TIME 8557.67 LOAD: AVG 0.119664 MAX 0.159504 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.812 MB LDB: TIME 8557.67 LOAD: AVG 0.119664 MAX 0.159504 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.812 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8557.67 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8557.67 PRESSURE: 3269000 -292.034 -8.98817 44.4369 -8.98745 -22.8663 -23.7626 44.4367 -23.7622 71.0136 GPRESSURE: 3269000 -195.756 13.7191 47.9832 47.8493 -39.8391 52.7578 39.471 21.1772 86.6828 PRESSAVG: 3269000 -28.2698 -29.8534 -23.3176 -29.8535 23.1152 25.5445 -23.3176 25.5445 1.68311 GPRESSAVG: 3269000 -28.2922 -29.9768 -23.3149 -29.4828 22.9836 25.837 -23.716 25.8399 1.66183 TIMING: 3269000 CPU: 8556.06, 0.00258253/step Wall: 8556.06, 0.00258253/step, 4.82861 hours remaining, 206.988281 MB of memory in use. ENERGY: 3269000 613.5571 1815.0195 1698.6502 110.8731 -212542.1066 18443.3966 0.0000 0.0000 34555.1215 -155305.4887 299.6799 -189860.6102 -155209.5999 300.0223 -81.2957 -49.6375 560853.9324 -1.1572 -1.2156 PRESSURE: 3270000 -191.632 104.896 -107.132 104.897 -49.7462 66.4676 -107.131 66.4674 116.792 GPRESSURE: 3270000 -207.803 117.091 -126.459 114.283 1.18738 144.34 -85.0493 9.38134 165.1 PRESSAVG: 3270000 -26.0401 -11.3884 -9.13173 -11.3884 -14.8324 2.17422 -9.13175 2.17424 23.868 GPRESSAVG: 3270000 -26.1708 -11.0451 -9.4926 -11.7521 -14.7837 1.35219 -8.83812 2.06989 23.9139 TIMING: 3270000 CPU: 8558.64, 0.00257957/step Wall: 8558.64, 0.00257957/step, 4.82236 hours remaining, 206.988281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3270000 616.3601 1761.0984 1714.6303 111.4161 -212425.4354 18406.5004 0.0000 0.0000 34406.6680 -155408.7621 298.3925 -189815.4301 -155318.2251 299.2954 -41.5287 -13.8385 563582.6189 -5.6682 -5.6802 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3270000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3270000 WRITING COORDINATES TO RESTART FILE AT STEP 3270000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3270000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3271000 -100.556 48.7836 -17.4253 48.7839 -113.998 66.8999 -17.4257 66.8993 -8.54856 GPRESSURE: 3271000 -132.901 37.4969 -20.482 7.10792 -49.5937 66.596 21.4023 23.5366 42.0302 PRESSAVG: 3271000 -65.9794 -41.3245 2.96589 -41.3245 33.9302 -28.7902 2.96593 -28.7901 28.6237 GPRESSAVG: 3271000 -66.2076 -41.6508 3.36689 -41.1928 33.9038 -28.0048 2.55005 -29.4085 28.7062 TIMING: 3271000 CPU: 8561.25, 0.0026126/step Wall: 8561.25, 0.0026126/step, 4.88339 hours remaining, 206.988281 MB of memory in use. ENERGY: 3271000 620.9117 1847.8508 1703.3027 96.1057 -212245.7720 18291.5688 0.0000 0.0000 34636.1416 -155049.8907 300.3826 -189686.0324 -154949.8185 299.9934 -74.3677 -46.8216 563395.1893 -1.1419 -1.1992 PRESSURE: 3272000 -108.65 82.008 54.7036 82.0081 106.286 103.703 54.7029 103.702 -45.9352 GPRESSURE: 3272000 -73.1517 43.1352 62.0524 140.417 85.3123 114.024 64.2881 72.7297 33.6304 PRESSAVG: 3272000 -45.3046 -12.2301 9.14017 -12.23 54.6558 3.42695 9.14013 3.42693 -19.3003 GPRESSAVG: 3272000 -45.0563 -12.2704 9.13439 -12.2744 54.6886 3.3108 9.21136 3.75186 -19.4427 TIMING: 3272000 CPU: 8563.83, 0.00257178/step Wall: 8563.83, 0.00257178/step, 4.80637 hours remaining, 206.988281 MB of memory in use. ENERGY: 3272000 622.9462 1792.5512 1699.4952 88.6529 -212084.3757 18277.2989 0.0000 0.0000 34394.9080 -155208.5232 298.2905 -189603.4311 -155113.6052 300.0925 -16.0997 15.2637 562343.8924 -3.3164 -3.2701 LDB: ============= START OF LOAD BALANCING ============== 8567.75 LDB: ============== END OF LOAD BALANCING =============== 8567.75 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8567.75 LDB: ============= START OF LOAD BALANCING ============== 8568.01 LDB: Largest compute 5840 load 0.023873 is 19.9% of average load 0.119682 LDB: Average compute 0.001350 is 1.1% of average load 0.119682 LDB: TIME 8568.01 LOAD: AVG 0.119682 MAX 0.159666 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.879 MB LDB: TIME 8568.01 LOAD: AVG 0.119682 MAX 0.159666 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.934 MB LDB: TIME 8568.01 LOAD: AVG 0.119682 MAX 0.159666 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.934 MB LDB: ============== END OF LOAD BALANCING =============== 8568.02 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8568.02 PRESSURE: 3273000 -234.598 99.394 -129.979 99.3937 -156.523 231.867 -129.98 231.868 170.609 GPRESSURE: 3273000 -232.357 102.5 -215.852 76.0375 -63.5931 296.823 -144.478 145.066 173.327 PRESSAVG: 3273000 -13.1218 5.87199 -12.6127 5.87197 55.7987 11.7468 -12.6126 11.7469 -40.8086 GPRESSAVG: 3273000 -13.3864 5.97043 -12.513 6.00909 55.897 11.2223 -12.3723 11.5878 -40.7282 TIMING: 3273000 CPU: 8566.41, 0.00258685/step Wall: 8566.41, 0.00258685/step, 4.83381 hours remaining, 206.984375 MB of memory in use. ENERGY: 3273000 603.9491 1791.6698 1711.4942 101.0059 -211772.6266 17960.5410 0.0000 0.0000 34209.8882 -155394.0784 296.6859 -189603.9666 -155305.8605 299.2094 -73.5038 -40.8744 560672.7230 0.6228 0.5941 PRESSURE: 3274000 113.522 -18.8235 230.845 -18.8234 203.818 235.582 230.844 235.582 45.7429 GPRESSURE: 3274000 196.118 -10.0085 266.942 -110.035 183.274 194.658 262.98 274.85 71.5993 PRESSAVG: 3274000 30.3549 29.5284 12.3198 29.5284 2.3646 26.2125 12.3198 26.2124 -8.98933 GPRESSAVG: 3274000 30.8465 29.1656 12.7572 29.9698 2.17756 26.569 12.3055 26.5402 -9.44554 TIMING: 3274000 CPU: 8568.99, 0.00257696/step Wall: 8568.99, 0.00257696/step, 4.81462 hours remaining, 207.402344 MB of memory in use. ENERGY: 3274000 579.0182 1732.3991 1710.6806 95.6656 -212814.6004 18596.3510 0.0000 0.0000 34583.3838 -155517.1021 299.9250 -190100.4858 -155414.2091 298.9589 121.0276 150.3305 562472.7119 7.9101 7.8595 PRESSURE: 3275000 156.191 161.588 -71.6264 161.586 118.496 -86.5732 -71.6268 -86.5739 -78.6471 GPRESSURE: 3275000 116.235 207.027 -83.9798 83.2927 200.897 -113.571 -62.0198 -104.597 -31.5626 PRESSAVG: 3275000 9.43952 -21.7795 30.0297 -21.7795 -6.80526 38.9882 30.0297 38.9883 -8.13081 GPRESSAVG: 3275000 9.4036 -21.4557 29.2901 -22.115 -6.82654 38.8695 30.1999 38.465 -7.94483 TIMING: 3275000 CPU: 8571.57, 0.00258202/step Wall: 8571.57, 0.00258202/step, 4.82335 hours remaining, 207.402344 MB of memory in use. ENERGY: 3275000 595.9013 1748.6021 1712.7773 105.7284 -212255.4620 18333.7397 0.0000 0.0000 34416.5902 -155342.1231 298.4785 -189758.7133 -155250.4222 298.2254 65.3466 95.1900 561992.2867 -1.8322 -1.7893 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3275000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3275000 WRITING COORDINATES TO RESTART FILE AT STEP 3275000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3275000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3276000 178.285 -22.4804 -57.2641 -22.4795 256.391 -21.0505 -57.2647 -21.0498 87.5214 GPRESSURE: 3276000 251.224 37.8021 -53.408 -1.87299 249.767 0.656586 -3.05846 7.03539 121.69 PRESSAVG: 3276000 27.1963 6.49229 17.6732 6.49234 10.4054 -16.8779 17.6733 -16.8779 -30.2242 GPRESSAVG: 3276000 27.0521 6.63585 18.0147 6.37721 10.4174 -16.9073 17.336 -16.734 -30.2786 TIMING: 3276000 CPU: 8574.16, 0.00258759/step Wall: 8574.16, 0.00258759/step, 4.83303 hours remaining, 207.402344 MB of memory in use. ENERGY: 3276000 588.1723 1769.2892 1736.0463 107.5891 -212598.2658 18526.0518 0.0000 0.0000 34510.0507 -155361.0662 299.2891 -189871.1170 -155275.2918 299.1007 174.0659 207.5605 560753.0959 2.4592 2.3970 LDB: ============= START OF LOAD BALANCING ============== 8578.08 LDB: ============== END OF LOAD BALANCING =============== 8578.08 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8578.08 LDB: ============= START OF LOAD BALANCING ============== 8578.34 LDB: Largest compute 5839 load 0.023710 is 19.8% of average load 0.119671 LDB: Average compute 0.001348 is 1.1% of average load 0.119671 LDB: TIME 8578.35 LOAD: AVG 0.119671 MAX 0.161871 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.492 MB LDB: TIME 8578.35 LOAD: AVG 0.119671 MAX 0.161871 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.734 MB LDB: TIME 8578.35 LOAD: AVG 0.119671 MAX 0.161871 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.734 MB LDB: ============== END OF LOAD BALANCING =============== 8578.35 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8578.35 PRESSURE: 3277000 -179.976 -89.1266 -47.4324 -89.1261 -154.235 73.7261 -47.4324 73.7266 -81.4863 GPRESSURE: 3277000 -186.48 16.9548 -105.608 -159.326 -80.7878 68.3527 -10.8133 48.8958 -48.6204 PRESSAVG: 3277000 -20.7233 -11.3107 -22.7847 -11.3107 58.9577 -4.42276 -22.7847 -4.42282 -18.5309 GPRESSAVG: 3277000 -20.7916 -11.3851 -22.7539 -11.3822 58.8553 -4.11518 -22.851 -4.38054 -18.568 TIMING: 3277000 CPU: 8576.74, 0.00258373/step Wall: 8576.74, 0.00258373/step, 4.82512 hours remaining, 206.160156 MB of memory in use. ENERGY: 3277000 604.5484 1761.5450 1689.3206 103.8229 -211717.0933 17981.2964 0.0000 0.0000 34515.9068 -155060.6532 299.3398 -189576.5600 -154965.1521 299.4486 -138.5655 -105.2961 562268.2241 6.5678 6.4985 PRESSURE: 3278000 -122.293 166.292 113.12 166.293 -212.989 71.1873 113.121 71.1875 -219.642 GPRESSURE: 3278000 -25.7471 174.999 157.34 148.902 -205.99 65.3693 -11.8795 97.2825 -220.802 PRESSAVG: 3278000 18.7075 15.7246 -2.94424 15.7247 1.20566 -8.0478 -2.94421 -8.04783 -23.7945 GPRESSAVG: 3278000 18.7565 15.6725 -3.15276 15.6241 1.18113 -8.04143 -2.33566 -8.11968 -23.7919 TIMING: 3278000 CPU: 8579.32, 0.00257662/step Wall: 8579.32, 0.00257662/step, 4.81111 hours remaining, 206.160156 MB of memory in use. ENERGY: 3278000 616.1655 1860.8660 1697.9273 109.8572 -211935.1185 18051.4647 0.0000 0.0000 34546.9740 -155051.8639 299.6093 -189598.8378 -154955.0267 300.1967 -184.9748 -150.8465 562418.8106 -1.2938 -1.2847 PRESSURE: 3279000 151.028 -241.057 90.4883 -241.054 -111.094 81.792 90.4892 81.7928 45.4614 GPRESSURE: 3279000 192.927 -207.006 101.742 -214.692 -78.1016 82.0932 86.8521 107.543 62.4867 PRESSAVG: 3279000 27.7552 11.692 36.2088 11.692 -9.53357 12.4953 36.2089 12.4953 7.4006 GPRESSAVG: 3279000 27.7037 11.4136 36.8504 12.1357 -9.81017 12.4664 35.5839 12.6154 7.53015 TIMING: 3279000 CPU: 8581.89, 0.00257358/step Wall: 8581.89, 0.00257358/step, 4.80472 hours remaining, 206.160156 MB of memory in use. ENERGY: 3279000 597.9196 1884.4863 1721.6174 113.4941 -212536.9313 18236.9978 0.0000 0.0000 34547.2942 -155435.1218 299.6121 -189982.4160 -155343.3222 300.0009 28.4653 59.1039 560416.6884 8.5408 8.4746 PRESSURE: 3280000 -142.308 -21.8399 -11.0196 -21.8404 -105.142 -42.1994 -11.0195 -42.2009 94.3633 GPRESSURE: 3280000 -170.605 -14.4418 -31.389 1.69799 10.4847 -47.5878 -25.2769 -82.8145 115.248 PRESSAVG: 3280000 -30.534 -28.289 6.02797 -28.289 18.9851 -15.3902 6.02794 -15.3902 -4.52631 GPRESSAVG: 3280000 -30.8965 -28.2173 5.39358 -28.4865 19.6362 -15.4772 6.68356 -15.2626 -4.82197 TIMING: 3280000 CPU: 8584.47, 0.0025799/step Wall: 8584.47, 0.0025799/step, 4.81581 hours remaining, 206.160156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3280000 586.3925 1798.7113 1717.4736 97.0390 -212406.2328 18196.9820 0.0000 0.0000 34704.6113 -155305.0230 300.9764 -190009.6343 -155208.7444 299.5899 -51.0289 -14.9576 562052.6799 -5.3584 -5.3608 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3280000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3280000 WRITING COORDINATES TO RESTART FILE AT STEP 3280000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3280000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 8589.46 LDB: ============== END OF LOAD BALANCING =============== 8589.46 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8589.46 LDB: ============= START OF LOAD BALANCING ============== 8589.72 LDB: Largest compute 5839 load 0.024009 is 20.1% of average load 0.119577 LDB: Average compute 0.001350 is 1.1% of average load 0.119577 LDB: TIME 8589.72 LOAD: AVG 0.119577 MAX 0.161282 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.184 MB LDB: TIME 8589.72 LOAD: AVG 0.119577 MAX 0.161282 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.387 MB LDB: TIME 8589.72 LOAD: AVG 0.119577 MAX 0.161282 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.387 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8589.73 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8589.73 PRESSURE: 3281000 -140.476 -134.565 60.1173 -134.565 -50.5617 24.6151 60.1166 24.6152 -297.8 GPRESSURE: 3281000 -80.7102 -198.009 -18.093 -101.384 -46.9277 62.1131 90.1854 -46.3216 -253.26 PRESSAVG: 3281000 -38.1708 -17.8659 13.8784 -17.866 5.62023 15.7259 13.8785 15.7259 21.3211 GPRESSAVG: 3281000 -37.9721 -17.8749 14.1539 -18.2173 5.04446 16.0908 13.8672 15.2745 21.6964 TIMING: 3281000 CPU: 8588.12, 0.00364953/step Wall: 8588.12, 0.00364953/step, 6.81143 hours remaining, 209.753906 MB of memory in use. ENERGY: 3281000 602.4367 1813.6477 1709.1216 102.7285 -212170.3473 18220.9974 0.0000 0.0000 34303.9551 -155417.4602 297.5017 -189721.4154 -155323.8120 299.0276 -162.9458 -126.9659 562879.9314 -3.7432 -3.7438 PRESSURE: 3282000 -235.819 -119.75 -30.5682 -119.749 84.2625 -105.503 -30.5674 -105.504 -16.4444 GPRESSURE: 3282000 -159.937 -81.5299 -23.1696 -75.8826 62.3514 -89.0304 -15.4569 -149.648 31.3873 PRESSAVG: 3282000 -25.3244 7.28182 -25.169 7.28179 14.3285 -34.1657 -25.169 -34.1657 20.1616 GPRESSAVG: 3282000 -25.3836 6.84589 -25.1248 7.7571 14.7279 -34.3539 -25.4786 -33.7779 19.8238 TIMING: 3282000 CPU: 8590.7, 0.00257877/step Wall: 8590.7, 0.00257877/step, 4.81227 hours remaining, 209.800781 MB of memory in use. ENERGY: 3282000 623.5479 1827.7978 1717.6933 84.4608 -212415.4402 18237.2793 0.0000 0.0000 34567.4577 -155357.2035 299.7869 -189924.6612 -155262.4435 299.6347 -56.0004 -22.0661 560928.5983 3.0552 3.0560 PRESSURE: 3283000 55.2323 11.0988 -29.4816 11.0981 -58.3459 35.1734 -29.4814 35.1746 102.766 GPRESSURE: 3283000 150.342 26.7832 -45.8589 39.8133 -90.6554 -46.6677 -16.7053 -74.1097 145.918 PRESSAVG: 3283000 -6.65616 0.368092 4.56941 0.368086 -2.65431 -15.0423 4.56944 -15.0423 19.8086 GPRESSAVG: 3283000 -6.60886 0.656264 4.34307 0.00922517 -3.08647 -14.9253 4.61889 -15.0467 19.974 TIMING: 3283000 CPU: 8593.28, 0.00258045/step Wall: 8593.28, 0.00258045/step, 4.81469 hours remaining, 209.800781 MB of memory in use. ENERGY: 3283000 601.3391 1819.2381 1696.2944 106.2622 -212850.6969 18450.3544 0.0000 0.0000 34518.3154 -155658.8934 299.3607 -190177.2087 -155565.1553 299.0278 33.2174 68.5349 560869.5438 3.4994 3.4262 PRESSURE: 3284000 -322.221 59.5145 -48.2083 59.5149 -135.327 -5.41777 -48.2088 -5.41832 -197.852 GPRESSURE: 3284000 -294.173 145.261 -78.4431 -9.20164 -70.2797 -95.2407 -17.5696 12.0423 -186.659 PRESSAVG: 3284000 -0.745788 14.3577 -30.792 14.3577 -6.67135 -5.5177 -30.792 -5.51773 8.77159 GPRESSAVG: 3284000 -1.01539 14.3097 -31.0586 14.4737 -6.44543 -5.60899 -30.3927 -5.58306 8.82857 TIMING: 3284000 CPU: 8595.85, 0.00256746/step Wall: 8595.85, 0.00256746/step, 4.78974 hours remaining, 210.062500 MB of memory in use. ENERGY: 3284000 587.8327 1831.0149 1692.7730 110.1647 -212412.1054 17988.4660 0.0000 0.0000 34509.5383 -155692.3159 299.2846 -190201.8541 -155605.4003 298.7808 -218.4670 -183.7037 561947.1602 0.4515 0.4559 LDB: ============= START OF LOAD BALANCING ============== 8599.78 LDB: ============== END OF LOAD BALANCING =============== 8599.78 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8599.78 LDB: ============= START OF LOAD BALANCING ============== 8600.03 LDB: Largest compute 5839 load 0.024710 is 20.6% of average load 0.119735 LDB: Average compute 0.001357 is 1.1% of average load 0.119735 LDB: TIME 8600.04 LOAD: AVG 0.119735 MAX 0.160555 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.195 MB LDB: TIME 8600.04 LOAD: AVG 0.119735 MAX 0.160555 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.398 MB LDB: TIME 8600.04 LOAD: AVG 0.119735 MAX 0.160555 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.398 MB LDB: ============== END OF LOAD BALANCING =============== 8600.04 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8600.04 PRESSURE: 3285000 195.585 -118.408 -118.36 -118.409 -48.1364 -215.074 -118.361 -215.074 63.0014 GPRESSURE: 3285000 212.493 -98.9048 -90.2324 -82.2125 -3.74917 -105.924 -111.333 -259.263 101.581 PRESSAVG: 3285000 -26.6429 18.181 -0.35866 18.181 39.0889 -23.1115 -0.358645 -23.1115 -1.54475 GPRESSAVG: 3285000 -26.3584 18.4852 0.115556 18.1792 38.9936 -22.8848 -0.333278 -23.0566 -1.76402 TIMING: 3285000 CPU: 8598.44, 0.002589/step Wall: 8598.44, 0.002589/step, 4.8292 hours remaining, 207.511719 MB of memory in use. ENERGY: 3285000 585.5038 1874.2042 1700.6243 118.2159 -212496.9866 18426.0257 0.0000 0.0000 34475.6788 -155316.7339 298.9910 -189792.4127 -155230.5611 298.9084 70.1502 103.4416 559691.2855 3.6337 3.6237 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3285000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3285000 WRITING COORDINATES TO RESTART FILE AT STEP 3285000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3285000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3286000 -130.33 -150.006 -166.745 -150.004 -137.474 -30.2912 -166.745 -30.2913 139.136 GPRESSURE: 3286000 -63.9544 -155.925 -145.28 -130.344 -179.429 -43.6071 -154.402 40.8882 200.026 PRESSAVG: 3286000 17.4169 15.9064 -22.8247 15.9064 -8.11131 -11.5928 -22.8247 -11.5928 2.10661 GPRESSAVG: 3286000 17.3234 15.9623 -23.1667 15.9529 -8.06925 -11.6933 -23.0548 -11.7114 1.99495 TIMING: 3286000 CPU: 8601.04, 0.00260504/step Wall: 8601.04, 0.00260504/step, 4.85839 hours remaining, 207.511719 MB of memory in use. ENERGY: 3286000 592.5906 1820.7932 1689.0012 107.6438 -212438.0489 18226.5295 0.0000 0.0000 34388.3299 -155613.1607 298.2334 -190001.4906 -155517.4691 299.4178 -42.8892 -14.4527 562725.9751 3.8041 3.7497 PRESSURE: 3287000 380.299 -47.4817 123.172 -47.4827 -230.754 194.808 123.172 194.807 119.247 GPRESSURE: 3287000 388.74 -56.4004 117.673 28.0265 -197.526 257.046 106.231 82.2022 153.31 PRESSAVG: 3287000 42.6501 13.8376 -10.2256 13.8376 -20.7969 17.527 -10.2257 17.5271 -6.18139 GPRESSAVG: 3287000 42.7607 13.6692 -9.86859 14.0759 -20.4624 17.4105 -10.2659 17.445 -6.2861 TIMING: 3287000 CPU: 8603.62, 0.00257804/step Wall: 8603.62, 0.00257804/step, 4.80733 hours remaining, 207.511719 MB of memory in use. ENERGY: 3287000 543.8442 1826.7056 1707.7883 107.9600 -212618.6994 18474.6838 0.0000 0.0000 34543.7384 -155413.9791 299.5812 -189957.7174 -155320.8074 298.7357 89.5973 114.8413 562809.0685 5.2239 5.3374 PRESSURE: 3288000 -94.1317 97.02 12.2149 97.0201 -32.0394 27.4231 12.216 27.4239 -158.043 GPRESSURE: 3288000 -134.15 53.2683 -12.6953 136.638 -15.4513 76.1796 37.8594 -63.3199 -62.0195 PRESSAVG: 3288000 13.899 -21.8057 13.6485 -21.8057 14.1407 3.32303 13.6485 3.32305 -16.5701 GPRESSAVG: 3288000 13.7144 -21.4054 13.4902 -22.1328 13.9668 3.54411 13.4304 3.34226 -16.1811 TIMING: 3288000 CPU: 8606.2, 0.00258314/step Wall: 8606.2, 0.00258314/step, 4.81613 hours remaining, 207.511719 MB of memory in use. ENERGY: 3288000 610.8934 1816.9561 1709.6822 95.4262 -212332.6386 18168.8661 0.0000 0.0000 34453.6744 -155477.1403 298.8001 -189930.8147 -155382.2401 299.0040 -94.7381 -70.5402 563409.4888 3.8232 3.8334 LDB: ============= START OF LOAD BALANCING ============== 8610.13 LDB: ============== END OF LOAD BALANCING =============== 8610.13 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8610.13 LDB: ============= START OF LOAD BALANCING ============== 8610.39 LDB: Largest compute 5839 load 0.023541 is 19.7% of average load 0.119660 LDB: Average compute 0.001352 is 1.1% of average load 0.119660 LDB: TIME 8610.4 LOAD: AVG 0.11966 MAX 0.16211 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.93 MB LDB: TIME 8610.4 LOAD: AVG 0.11966 MAX 0.16211 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.93 MB LDB: TIME 8610.4 LOAD: AVG 0.11966 MAX 0.16211 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.93 MB LDB: ============== END OF LOAD BALANCING =============== 8610.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8610.4 PRESSURE: 3289000 -339.593 -58.8145 -30.8492 -58.8147 -56.2637 132.949 -30.8496 132.949 -265.193 GPRESSURE: 3289000 -300.972 -95.1808 -104.871 0.492113 -97.721 180.602 -10.7288 192.261 -162.563 PRESSAVG: 3289000 -26.665 -8.67019 28.4339 -8.67016 8.49718 4.41156 28.4339 4.41153 25.3293 GPRESSAVG: 3289000 -26.6963 -9.18735 28.5944 -8.11029 8.77253 4.31919 28.5056 4.90198 25.223 TIMING: 3289000 CPU: 8608.8, 0.00259387/step Wall: 8608.8, 0.00259387/step, 4.8354 hours remaining, 207.183594 MB of memory in use. ENERGY: 3289000 614.6203 1765.3880 1685.8303 100.3723 -211978.5405 17954.0904 0.0000 0.0000 34552.9742 -155305.2651 299.6613 -189858.2392 -155211.6552 299.2386 -220.3499 -187.0853 563119.5534 2.3872 2.4331 PRESSURE: 3290000 -126.811 124.254 87.9967 124.254 -91.3365 -30.3795 87.9956 -30.3795 105.295 GPRESSURE: 3290000 -108.158 8.51383 103.627 142.555 -20.6921 -67.7229 128.987 -21.7346 106.596 PRESSAVG: 3290000 -9.91256 11.1796 -4.02077 11.1796 5.89853 -13.9428 -4.02077 -13.9428 29.0118 GPRESSAVG: 3290000 -9.95314 11.1682 -4.32309 11.0016 5.8669 -14.0666 -3.65164 -14.0608 29.1162 TIMING: 3290000 CPU: 8611.37, 0.00257487/step Wall: 8611.37, 0.00257487/step, 4.79926 hours remaining, 207.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3290000 584.4357 1812.8097 1716.2259 96.9836 -212358.5096 18098.3359 0.0000 0.0000 34537.8795 -155511.8393 299.5304 -190049.7188 -155411.2615 298.7858 -37.6175 -7.4179 560220.0468 8.3326 8.3433 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3290000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3290000 WRITING COORDINATES TO RESTART FILE AT STEP 3290000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3290000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3291000 21.6363 -16.6839 -22.0055 -16.6845 -19.4947 -152.904 -22.0047 -152.904 -198.136 GPRESSURE: 3291000 96.416 38.1756 -18.4575 -40.3437 -37.0819 -120.49 -13.9794 -111.758 -160.966 PRESSAVG: 3291000 3.03668 7.62076 22.1194 7.62071 -40.5758 18.7087 22.1193 18.7087 23.8841 GPRESSAVG: 3291000 3.15779 7.92374 22.0085 7.51068 -40.6019 18.7582 21.8687 18.669 23.7548 TIMING: 3291000 CPU: 8613.97, 0.002596/step Wall: 8613.97, 0.002596/step, 4.83794 hours remaining, 207.714844 MB of memory in use. ENERGY: 3291000 611.2282 1771.6107 1751.2099 101.3938 -212029.3528 18029.4222 0.0000 0.0000 34481.2335 -155283.2546 299.0391 -189764.4880 -155189.2514 299.0117 -65.3316 -33.8772 561888.0638 -4.5517 -4.5631 PRESSURE: 3292000 -76.5988 -74.8977 50.9273 -74.8965 -80.688 64.5267 50.9276 64.5265 -183.552 GPRESSURE: 3292000 -61.8273 -78.7311 43.1385 -110.601 -28.3627 56.7571 41.0231 89.5485 -152.01 PRESSAVG: 3292000 9.84348 -6.21715 -2.94026 -6.21712 15.4357 -0.750091 -2.94025 -0.75011 -19.9701 GPRESSAVG: 3292000 9.61746 -6.38649 -2.86678 -6.52396 15.8125 -0.329661 -3.48291 -0.75003 -20.064 TIMING: 3292000 CPU: 8616.55, 0.00257799/step Wall: 8616.55, 0.00257799/step, 4.80365 hours remaining, 207.714844 MB of memory in use. ENERGY: 3292000 588.9243 1796.8325 1719.9065 102.3352 -211950.1276 17977.6771 0.0000 0.0000 34405.8297 -155358.6223 298.3852 -189764.4521 -155258.9201 299.0364 -113.6128 -80.7334 562274.4203 1.7697 1.7887 LDB: ============= START OF LOAD BALANCING ============== 8620.47 LDB: ============== END OF LOAD BALANCING =============== 8620.47 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8620.47 LDB: ============= START OF LOAD BALANCING ============== 8620.73 LDB: Largest compute 5838 load 0.022456 is 18.8% of average load 0.119573 LDB: Average compute 0.001350 is 1.1% of average load 0.119573 LDB: TIME 8620.74 LOAD: AVG 0.119573 MAX 0.16129 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.184 MB LDB: TIME 8620.74 LOAD: AVG 0.119573 MAX 0.16129 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.188 MB LDB: TIME 8620.74 LOAD: AVG 0.119573 MAX 0.16129 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.188 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8620.74 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8620.74 PRESSURE: 3293000 -0.538058 33.7996 35.2988 33.7994 184.193 -5.82304 35.2984 -5.82409 27.5916 GPRESSURE: 3293000 53.3995 64.8811 10.0058 -31.8429 200.628 25.5558 -22.5329 100.722 57.6518 PRESSAVG: 3293000 13.9633 7.87607 8.53532 7.87602 -24.0377 -16.7938 8.53533 -16.7937 7.81649 GPRESSAVG: 3293000 14.1915 7.7394 8.41284 7.96208 -24.1885 -17.2022 9.15272 -16.6274 7.83838 TIMING: 3293000 CPU: 8619.13, 0.00258615/step Wall: 8619.13, 0.00258615/step, 4.81814 hours remaining, 208.210938 MB of memory in use. ENERGY: 3293000 586.3419 1776.0326 1727.5402 95.1233 -212657.1513 18543.9986 0.0000 0.0000 34470.5210 -155457.5936 298.9462 -189928.1145 -155360.2029 299.1117 70.4156 103.8930 563141.8742 -0.7527 -0.7195 PRESSURE: 3294000 185.49 -16.2243 186.109 -16.2247 -97.0341 34.4893 186.109 34.4907 313.995 GPRESSURE: 3294000 207.559 98.2463 129.557 -36.4413 -62.2529 62.9001 245.225 -34.9604 358.174 PRESSAVG: 3294000 13.0872 23.273 8.5943 23.2731 -42.4936 15.0299 8.59426 15.0299 20.8308 GPRESSAVG: 3294000 12.9235 23.4798 8.55103 23.2201 -42.4068 15.2608 8.282 14.8239 21.11 TIMING: 3294000 CPU: 8621.71, 0.00257496/step Wall: 8621.71, 0.00257496/step, 4.79658 hours remaining, 208.429688 MB of memory in use. ENERGY: 3294000 616.2752 1791.6535 1694.8711 99.3125 -212197.0721 18396.4091 0.0000 0.0000 34329.6598 -155268.8908 297.7246 -189598.5507 -155174.8510 299.1129 134.1505 167.8267 561313.5880 -2.8585 -2.7911 PRESSURE: 3295000 -386.621 -0.305449 -53.3378 -0.306381 -115.912 -3.63657 -53.3381 -3.63723 -251.658 GPRESSURE: 3295000 -323.476 24.0331 -32.4758 -7.62388 -124.581 5.15089 -132.98 -59.3499 -205.504 PRESSAVG: 3295000 14.7187 -15.5735 -4.49053 -15.5735 -8.77462 13.8656 -4.49056 13.8656 21.1801 GPRESSAVG: 3295000 14.8815 -16.1083 -4.63724 -15.2374 -8.80559 13.4247 -4.02093 13.7511 20.9257 TIMING: 3295000 CPU: 8624.28, 0.00257527/step Wall: 8624.28, 0.00257527/step, 4.79645 hours remaining, 208.429688 MB of memory in use. ENERGY: 3295000 618.5634 1796.0697 1722.0268 112.6280 -211816.1926 17891.1606 0.0000 0.0000 34299.5875 -155376.1565 297.4638 -189675.7440 -155279.8993 299.0066 -251.3972 -217.8538 562342.8764 9.0414 9.0006 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3295000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3295000 WRITING COORDINATES TO RESTART FILE AT STEP 3295000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3295000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3296000 -333.987 149.053 7.5138 149.053 91.248 149.966 7.51318 149.965 -313.898 GPRESSURE: 3296000 -220.046 146.987 77.0312 65.5812 67.8439 205.115 -64.5872 132.679 -317.771 PRESSAVG: 3296000 4.29377 15.6527 -18.8394 15.6527 9.79328 8.83536 -18.8394 8.83533 -6.12921 GPRESSAVG: 3296000 4.00482 15.4308 -18.7554 15.8314 10.0284 9.07027 -19.3436 9.08179 -5.9817 TIMING: 3296000 CPU: 8626.93, 0.00264931/step Wall: 8626.93, 0.00264931/step, 4.9336 hours remaining, 208.554688 MB of memory in use. ENERGY: 3296000 604.5454 1888.1605 1676.7886 89.5586 -211908.3827 17784.3477 0.0000 0.0000 34600.8727 -155264.1091 300.0767 -189864.9818 -155167.8604 299.0914 -185.5457 -156.6576 562812.0028 2.6526 2.6838 LDB: ============= START OF LOAD BALANCING ============== 8630.85 LDB: ============== END OF LOAD BALANCING =============== 8630.85 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8630.86 LDB: ============= START OF LOAD BALANCING ============== 8631.11 LDB: Largest compute 5840 load 0.022376 is 18.7% of average load 0.119620 LDB: Average compute 0.001350 is 1.1% of average load 0.119620 LDB: TIME 8631.12 LOAD: AVG 0.11962 MAX 0.161342 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.672 MB LDB: TIME 8631.12 LOAD: AVG 0.11962 MAX 0.161342 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.926 MB LDB: TIME 8631.12 LOAD: AVG 0.11962 MAX 0.161342 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.926 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8631.12 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8631.12 PRESSURE: 3297000 51.2286 124.104 -117.055 124.103 -88.7047 58.7849 -117.056 58.7852 -70.34 GPRESSURE: 3297000 64.6953 116.89 -95.6624 99.149 -21.342 36.351 -44.2385 -7.05988 -45.552 PRESSAVG: 3297000 26.3634 29.0092 -3.96433 29.0091 6.39828 8.03094 -3.9643 8.03098 -25.7654 GPRESSAVG: 3297000 26.2581 29.4641 -3.9995 29.0585 6.24214 7.98952 -3.63941 7.44637 -25.5468 TIMING: 3297000 CPU: 8629.51, 0.0025798/step Wall: 8629.51, 0.0025798/step, 4.80344 hours remaining, 208.378906 MB of memory in use. ENERGY: 3297000 629.4699 1855.9210 1737.3433 98.3485 -212148.1138 18113.1859 0.0000 0.0000 34380.6697 -155333.1755 298.1670 -189713.8453 -155237.9307 299.1765 -35.9387 -0.7329 562256.6574 2.3321 2.3178 PRESSURE: 3298000 -99.2808 -153.859 -17.6798 -153.86 67.0397 3.79135 -17.6788 3.79007 -324.701 GPRESSURE: 3298000 -67.1306 -196.765 -81.8258 -137.865 94.7434 -72.8674 -8.58807 17.7689 -278.659 PRESSAVG: 3298000 26.3909 -9.13584 -32.5152 -9.13585 -23.9521 -18.9644 -32.5152 -18.9644 5.4681 GPRESSAVG: 3298000 26.4946 -9.24876 -32.4145 -9.57231 -23.7513 -19.4321 -32.66 -18.5863 5.37933 TIMING: 3298000 CPU: 8632.09, 0.00257955/step Wall: 8632.09, 0.00257955/step, 4.80226 hours remaining, 208.378906 MB of memory in use. ENERGY: 3298000 608.6695 1782.2112 1699.3250 107.4617 -212289.2258 18177.8560 0.0000 0.0000 34453.8999 -155459.8026 298.8021 -189913.7025 -155364.4965 298.5786 -118.9808 -83.6820 564132.2497 2.6356 2.7076 PRESSURE: 3299000 -79.4461 -171.409 -177.474 -171.408 -279.542 137.784 -177.475 137.784 37.7992 GPRESSURE: 3299000 -28.7206 -227.825 -174.381 -98.1652 -259.11 132.187 -214.473 182.803 58.9636 PRESSAVG: 3299000 -32.2796 -18.2918 -12.3694 -18.2918 25.6913 -13.8533 -12.3694 -13.8533 15.1113 GPRESSAVG: 3299000 -31.9909 -18.1764 -12.4481 -18.0815 25.5691 -13.2969 -12.323 -14.1955 15.1365 TIMING: 3299000 CPU: 8634.67, 0.00257873/step Wall: 8634.67, 0.00257873/step, 4.80002 hours remaining, 208.367188 MB of memory in use. ENERGY: 3299000 611.3348 1808.7495 1693.1299 93.2756 -212681.9122 18252.2673 0.0000 0.0000 34381.7487 -155841.4065 298.1764 -190223.1552 -155747.1781 298.4622 -107.0630 -76.2891 561546.4727 2.8410 2.9049 PRESSURE: 3300000 100.429 119.467 133.669 119.468 -144.259 -85.0086 133.669 -85.0086 -213.906 GPRESSURE: 3300000 68.454 85.4084 153.718 46.024 -84.0915 -16.4973 40.3355 5.27835 -141.539 PRESSAVG: 3300000 13.6484 -6.18143 7.47986 -6.18144 4.07319 -3.19207 7.47984 -3.19207 5.00247 GPRESSAVG: 3300000 13.8853 -6.08147 7.56411 -6.78976 4.16959 -3.31513 7.90482 -2.71712 4.90454 TIMING: 3300000 CPU: 8637.25, 0.00257831/step Wall: 8637.25, 0.00257831/step, 4.79852 hours remaining, 208.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3300000 616.0830 1788.3516 1709.3599 97.1486 -212156.9559 18121.4770 0.0000 0.0000 34249.9341 -155574.6018 297.0332 -189824.5359 -155479.4300 298.8929 -85.9116 -52.3920 561581.6448 7.5747 7.6531 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3300000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3300000 WRITING COORDINATES TO RESTART FILE AT STEP 3300000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3300000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 8641.21 LDB: ============== END OF LOAD BALANCING =============== 8641.22 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8641.22 LDB: ============= START OF LOAD BALANCING ============== 8641.47 LDB: Largest compute 5840 load 0.022460 is 18.8% of average load 0.119693 LDB: Average compute 0.001348 is 1.1% of average load 0.119693 LDB: TIME 8641.48 LOAD: AVG 0.119693 MAX 0.161392 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.418 MB LDB: TIME 8641.48 LOAD: AVG 0.119693 MAX 0.161392 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.66 MB LDB: TIME 8641.48 LOAD: AVG 0.119693 MAX 0.161392 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.66 MB LDB: ============== END OF LOAD BALANCING =============== 8641.48 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8641.49 PRESSURE: 3301000 301.113 -193.528 -210.226 -193.53 13.9642 98.65 -210.225 98.6496 8.55939 GPRESSURE: 3301000 337.075 -168.574 -175.466 -168.655 35.6661 161.025 -147.302 86.9703 61.2893 PRESSAVG: 3301000 -37.225 0.566852 -4.75405 0.566863 -1.07793 1.18883 -4.75406 1.18884 27.3988 GPRESSAVG: 3301000 -37.5064 0.188854 -4.81345 0.703406 -1.37221 0.957233 -5.01986 1.27651 27.838 TIMING: 3301000 CPU: 8639.88, 0.00262816/step Wall: 8639.88, 0.00262816/step, 4.89058 hours remaining, 206.992188 MB of memory in use. ENERGY: 3301000 610.0567 1769.5595 1736.8539 97.3416 -212673.4892 18389.9958 0.0000 0.0000 34674.0257 -155395.6561 300.7111 -190069.6818 -155304.6360 299.2022 107.8789 144.6767 560975.8447 -3.6347 -3.6802 PRESSURE: 3302000 -199.426 -136.827 150.231 -136.827 -324.182 121.558 150.231 121.557 -9.44943 GPRESSURE: 3302000 -178.641 -159.214 70.7868 -43.3596 -277.958 36.9753 228.548 153.746 16.1069 PRESSAVG: 3302000 -3.98925 -4.51245 -0.842005 -4.51247 21.9897 -14.2642 -0.842 -14.2642 -1.47926 GPRESSAVG: 3302000 -3.86523 -4.36149 -0.647044 -4.137 22.1839 -14.0128 -0.947633 -14.5059 -1.84147 TIMING: 3302000 CPU: 8642.45, 0.00257403/step Wall: 8642.45, 0.00257403/step, 4.78913 hours remaining, 207.195312 MB of memory in use. ENERGY: 3302000 621.6144 1848.4375 1714.6063 91.6731 -212022.9402 18057.1142 0.0000 0.0000 34584.8433 -155104.6514 299.9377 -189689.4946 -155010.3722 299.6359 -177.6860 -146.8307 563234.9902 5.5071 5.4924 PRESSURE: 3303000 -1.93282 122.002 141.18 122.003 -205.44 -113.802 141.181 -113.804 -23.4353 GPRESSURE: 3303000 -3.66277 95.9339 173.668 175.723 -179.1 -35.3328 195.932 -121.358 50.8546 PRESSAVG: 3303000 -17.0016 4.43646 -5.62168 4.43644 10.5864 -11.1849 -5.62165 -11.1848 1.93704 GPRESSAVG: 3303000 -17.2585 4.08127 -5.8305 4.37146 10.6628 -11.1626 -5.33964 -10.653 2.12419 TIMING: 3303000 CPU: 8645.03, 0.0025738/step Wall: 8645.03, 0.0025738/step, 4.78799 hours remaining, 207.195312 MB of memory in use. ENERGY: 3303000 612.5183 1858.0666 1732.7247 110.6982 -211684.0571 17970.0507 0.0000 0.0000 34647.1430 -154752.8557 300.4780 -189399.9987 -154654.9855 300.3844 -76.9361 -43.9693 562538.6771 -1.4927 -1.4905 PRESSURE: 3304000 -103.95 16.4173 59.5274 16.4186 199.549 -199.912 59.5279 -199.913 -42.1192 GPRESSURE: 3304000 -112.229 -51.5023 -58.1761 -50.2048 299.458 -164.229 167.873 -181.794 -31.3587 PRESSAVG: 3304000 -1.42655 -8.90134 15.854 -8.90135 11.7774 21.6361 15.854 21.6361 12.3867 GPRESSAVG: 3304000 -1.44803 -8.52998 15.587 -9.16672 11.6838 21.8603 16.195 21.0503 12.5406 TIMING: 3304000 CPU: 8647.6, 0.00257749/step Wall: 8647.6, 0.00257749/step, 4.79412 hours remaining, 207.195312 MB of memory in use. ENERGY: 3304000 610.6364 1775.5332 1722.1863 97.7273 -212286.8717 18128.9528 0.0000 0.0000 34581.5675 -155370.2681 299.9093 -189951.8356 -155265.3048 299.9855 17.8266 51.9566 560646.4894 7.5792 7.5921 LDB: ============= START OF LOAD BALANCING ============== 8651.53 LDB: ============== END OF LOAD BALANCING =============== 8651.53 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8651.53 LDB: ============= START OF LOAD BALANCING ============== 8651.79 LDB: Largest compute 5839 load 0.022448 is 18.8% of average load 0.119639 LDB: Average compute 0.001351 is 1.1% of average load 0.119639 LDB: TIME 8651.79 LOAD: AVG 0.119639 MAX 0.160303 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.469 MB LDB: TIME 8651.79 LOAD: AVG 0.119639 MAX 0.160303 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.469 MB LDB: TIME 8651.79 LOAD: AVG 0.119639 MAX 0.160303 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.469 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8651.79 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8651.8 PRESSURE: 3305000 -207.23 -117.013 0.372235 -117.011 121.166 96.8113 0.371869 96.8113 -77.4389 GPRESSURE: 3305000 -201.764 -76.3638 69.5243 -88.9808 131.873 126.085 -45.9612 44.755 -3.37234 PRESSAVG: 3305000 15.7257 -19.4816 -3.86951 -19.4816 -3.10336 -1.55844 -3.86949 -1.55849 -3.24659 GPRESSAVG: 3305000 15.8711 -19.8221 -3.74361 -19.4571 -3.1748 -1.94222 -4.05547 -1.39091 -3.20671 TIMING: 3305000 CPU: 8650.19, 0.00258786/step Wall: 8650.19, 0.00258786/step, 4.8127 hours remaining, 209.757812 MB of memory in use. ENERGY: 3305000 583.9170 1800.0540 1711.6735 103.8448 -212428.7410 18321.2229 0.0000 0.0000 34655.0101 -155253.0187 300.5462 -189908.0289 -155153.0219 299.9488 -54.5009 -24.4209 561928.6521 3.1252 3.1632 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3305000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3305000 WRITING COORDINATES TO RESTART FILE AT STEP 3305000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3305000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3306000 -132.904 159.781 104.579 159.78 -27.9225 181.094 104.58 181.094 150.179 GPRESSURE: 3306000 -101.468 173.97 71.9391 66.9901 40.0644 162.697 145.239 236.985 147.672 PRESSAVG: 3306000 -2.37513 -15.5773 -0.0116846 -15.5773 0.551897 2.78527 -0.0116549 2.78529 -2.2112 GPRESSAVG: 3306000 -2.34781 -15.5094 0.316034 -15.6714 0.711536 3.00019 -0.34788 2.45031 -2.21565 TIMING: 3306000 CPU: 8652.78, 0.00258501/step Wall: 8652.78, 0.00258501/step, 4.80667 hours remaining, 209.828125 MB of memory in use. ENERGY: 3306000 577.1446 1775.2140 1689.9516 97.9096 -212179.2208 18154.4503 0.0000 0.0000 34353.6854 -155530.8653 297.9330 -189884.5507 -155427.8453 299.7377 -3.5491 28.7559 562345.9929 -1.3448 -1.2840 PRESSURE: 3307000 -142.429 142.578 58.3431 142.577 -73.2259 -155.102 58.3441 -155.1 -122.795 GPRESSURE: 3307000 -87.4694 154.913 106.171 158.652 -46.9986 -211.515 41.7409 -108.794 -111.582 PRESSAVG: 3307000 -0.890329 -3.53274 -6.10043 -3.53277 16.1084 10.1297 -6.10041 10.1298 0.897383 GPRESSAVG: 3307000 -1.08769 -3.17037 -6.57752 -3.60256 16.398 9.95173 -5.809 10.2509 0.814184 TIMING: 3307000 CPU: 8655.36, 0.00258188/step Wall: 8655.36, 0.00258188/step, 4.80014 hours remaining, 209.828125 MB of memory in use. ENERGY: 3307000 576.6865 1716.4468 1717.3782 110.8542 -212336.9272 18186.1411 0.0000 0.0000 34534.1482 -155495.2722 299.4980 -190029.4205 -155400.0069 298.9688 -112.8167 -82.0167 561802.3460 5.3718 5.3748 PRESSURE: 3308000 -195.275 61.6239 -32.0978 61.6246 -234.407 53.1939 -32.0971 53.1929 -242.704 GPRESSURE: 3308000 -144.103 82.0553 -5.93004 106.797 -228.479 93.1862 -4.65698 43.7274 -216.155 PRESSAVG: 3308000 27.5785 33.4672 1.45035 33.4672 -8.89929 -5.89755 1.4504 -5.89755 8.92119 GPRESSAVG: 3308000 27.9093 33.0367 1.68844 33.8603 -9.42735 -5.60132 1.40486 -6.04737 8.92163 TIMING: 3308000 CPU: 8657.93, 0.00257567/step Wall: 8657.93, 0.00257567/step, 4.78789 hours remaining, 209.828125 MB of memory in use. ENERGY: 3308000 629.0716 1776.9855 1718.6186 103.4035 -211935.8429 17999.2582 0.0000 0.0000 34456.4753 -155252.0301 298.8244 -189708.5054 -155155.7125 298.3686 -224.1285 -196.2455 564238.7149 9.2001 9.1345 LDB: ============= START OF LOAD BALANCING ============== 8661.86 LDB: ============== END OF LOAD BALANCING =============== 8661.86 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8661.86 LDB: ============= START OF LOAD BALANCING ============== 8662.12 LDB: Largest compute 5839 load 0.023229 is 19.4% of average load 0.119699 LDB: Average compute 0.001354 is 1.1% of average load 0.119699 LDB: TIME 8662.12 LOAD: AVG 0.119699 MAX 0.160573 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.441 MB LDB: TIME 8662.12 LOAD: AVG 0.119699 MAX 0.160573 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.645 MB LDB: TIME 8662.12 LOAD: AVG 0.119699 MAX 0.160573 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.645 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8662.13 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8662.13 PRESSURE: 3309000 276.333 -46.1695 -22.5033 -46.1698 71.4351 1.75564 -22.5041 1.75417 100.535 GPRESSURE: 3309000 211.965 -13.7704 -5.43848 -62.8689 174.73 11.0962 14.2809 -37.1385 155.022 PRESSAVG: 3309000 -8.17281 -3.09124 -17.4422 -3.09127 -35.8724 16.2065 -17.4422 16.2065 30.8378 GPRESSAVG: 3309000 -8.59894 -2.73075 -17.455 -3.66581 -35.5926 15.6271 -17.4968 16.6923 30.9602 TIMING: 3309000 CPU: 8660.53, 0.00259246/step Wall: 8660.53, 0.00259246/step, 4.81838 hours remaining, 207.500000 MB of memory in use. ENERGY: 3309000 616.2556 1791.5355 1730.3355 109.6440 -212739.6757 18611.0504 0.0000 0.0000 34642.0417 -155238.8131 300.4338 -189880.8548 -155147.0089 300.1414 149.4343 180.5723 560750.0814 -4.4025 -4.4104 PRESSURE: 3310000 -36.6592 -85.4407 76.3713 -85.4409 17.8104 -124.999 76.3714 -124.999 -23.8288 GPRESSURE: 3310000 10.3324 -58.0665 121.505 -20.1205 44.7872 -191.285 -32.8275 -177.63 -10.5445 PRESSAVG: 3310000 6.19962 33.6015 20.8704 33.6015 -10.4658 -32.7315 20.8704 -32.7316 5.32088 GPRESSAVG: 3310000 6.14848 33.8526 20.972 33.8567 -10.6515 -32.0138 21.1086 -33.6978 5.46987 TIMING: 3310000 CPU: 8663.1, 0.00257364/step Wall: 8663.1, 0.00257364/step, 4.78269 hours remaining, 207.738281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3310000 616.2221 1802.9335 1708.5676 93.9305 -212280.2586 18111.5186 0.0000 0.0000 34555.8441 -155391.2422 299.6862 -189947.0863 -155296.6042 299.8803 -14.2259 14.8584 561444.6718 0.3516 0.3223 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3310000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3310000 WRITING COORDINATES TO RESTART FILE AT STEP 3310000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3310000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3311000 -402.056 -89.5417 -183.444 -89.542 -286.266 -104.082 -183.444 -104.082 -359.317 GPRESSURE: 3311000 -396.477 -68.3692 -167.716 -41.5955 -251.019 -73.251 -170.52 -91.1031 -311.961 PRESSAVG: 3311000 -9.95041 -20.915 -12.415 -20.9149 -13.8919 1.61311 -12.415 1.6131 26.2715 GPRESSAVG: 3311000 -9.88714 -20.7069 -12.3468 -20.9136 -13.9379 1.42164 -12.6642 1.75349 26.2914 TIMING: 3311000 CPU: 8665.76, 0.00265749/step Wall: 8665.76, 0.00265749/step, 4.93776 hours remaining, 207.738281 MB of memory in use. ENERGY: 3311000 638.9581 1776.4387 1736.2475 107.6717 -212333.0987 17938.9741 0.0000 0.0000 34831.2867 -155303.5220 302.0750 -190134.8086 -155209.1294 299.3006 -349.2132 -319.8187 562947.1178 0.8097 0.8221 PRESSURE: 3312000 -186.275 -68.069 -144.674 -68.0702 -112.241 -16.8191 -144.674 -16.8189 154.556 GPRESSURE: 3312000 -159.932 -70.1924 -51.006 3.87947 -124.041 18.4588 -133.501 -39.8737 247.518 PRESSAVG: 3312000 1.90967 2.80339 21.3776 2.8034 -26.0002 -16.06 21.3776 -16.0599 25.0851 GPRESSAVG: 3312000 1.98137 2.54512 21.0759 2.68123 -25.8084 -16.4924 21.8101 -15.7863 24.9072 TIMING: 3312000 CPU: 8668.33, 0.00257472/step Wall: 8668.33, 0.00257472/step, 4.78326 hours remaining, 207.738281 MB of memory in use. ENERGY: 3312000 615.1758 1776.0279 1719.1794 106.2292 -211929.7414 17986.9786 0.0000 0.0000 34656.4041 -155069.7464 300.5583 -189726.1506 -154976.6605 299.7187 -47.9866 -12.1516 560257.6439 0.3315 0.3601 LDB: ============= START OF LOAD BALANCING ============== 8672.26 LDB: ============== END OF LOAD BALANCING =============== 8672.26 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8672.26 LDB: ============= START OF LOAD BALANCING ============== 8672.52 LDB: Largest compute 5839 load 0.023534 is 19.7% of average load 0.119628 LDB: Average compute 0.001352 is 1.1% of average load 0.119628 LDB: TIME 8672.52 LOAD: AVG 0.119628 MAX 0.160835 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.184 MB LDB: TIME 8672.52 LOAD: AVG 0.119628 MAX 0.160835 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.184 MB LDB: TIME 8672.52 LOAD: AVG 0.119628 MAX 0.160835 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.184 MB LDB: ============== END OF LOAD BALANCING =============== 8672.52 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8672.53 PRESSURE: 3313000 290.332 33.5801 -100.863 33.5796 36.6475 42.4619 -100.862 42.4614 -190.124 GPRESSURE: 3313000 274.381 41.9989 -41.4982 -47.27 26.4804 21.9025 -145.158 125.99 -78.6895 PRESSAVG: 3313000 29.9807 -26.8618 -25.7727 -26.8618 -14.9825 -5.79459 -25.7727 -5.79456 1.91091 GPRESSAVG: 3313000 29.872 -26.5369 -25.3853 -26.5795 -15.1807 -6.0388 -26.1617 -5.81099 2.34841 TIMING: 3313000 CPU: 8670.92, 0.00258618/step Wall: 8670.92, 0.00258618/step, 4.80382 hours remaining, 207.242188 MB of memory in use. ENERGY: 3313000 546.5548 1822.0583 1706.1267 95.7131 -211780.6786 17967.6848 0.0000 0.0000 34393.0105 -155249.5304 298.2740 -189642.5409 -155159.5273 299.8454 45.6185 74.0572 561864.5166 5.6364 5.6799 PRESSURE: 3314000 -119.846 70.1705 10.4002 70.1689 -229.711 -29.9349 10.4001 -29.9348 -27.6431 GPRESSURE: 3314000 -82.7017 105.316 -36.8797 87.7589 -186.438 -32.1858 -1.20014 -129.663 -14.7458 PRESSAVG: 3314000 -13.3188 14.9689 -8.0728 14.969 -14.0592 4.12963 -8.07283 4.12965 30.56 GPRESSAVG: 3314000 -13.1052 14.7874 -8.20847 14.7139 -14.1695 4.37407 -7.70907 3.81558 30.3071 TIMING: 3314000 CPU: 8673.5, 0.00257774/step Wall: 8673.5, 0.00257774/step, 4.78743 hours remaining, 207.242188 MB of memory in use. ENERGY: 3314000 576.7102 1768.5030 1698.7440 96.3618 -212104.6007 17998.1253 0.0000 0.0000 34355.5462 -155610.6103 297.9491 -189966.1565 -155519.9799 299.1984 -125.7335 -94.6287 562216.3741 1.0607 1.0108 PRESSURE: 3315000 -267.376 -87.3411 38.8245 -87.3409 -50.7181 170.31 38.8233 170.308 -201.865 GPRESSURE: 3315000 -255.908 -121.015 -2.24415 -119.123 -47.2703 140.086 46.6097 173.506 -135.172 PRESSAVG: 3315000 32.3277 1.67774 12.486 1.67773 10.7822 38.5975 12.486 38.5975 -28.2923 GPRESSAVG: 3315000 32.0497 1.6483 12.2182 2.08972 10.8893 38.3818 11.7609 38.602 -28.2192 TIMING: 3315000 CPU: 8676.07, 0.00257274/step Wall: 8676.07, 0.00257274/step, 4.77744 hours remaining, 207.460938 MB of memory in use. ENERGY: 3315000 599.9301 1788.6282 1766.5980 104.2308 -212397.8911 17997.5321 0.0000 0.0000 34449.2949 -155691.6771 298.7622 -190140.9720 -155604.8253 298.9292 -173.3197 -146.1168 561136.0678 4.9392 4.9066 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3315000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3315000 WRITING COORDINATES TO RESTART FILE AT STEP 3315000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3315000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3316000 25.1058 113.562 24.0826 113.562 -82.2426 49.833 24.083 49.8345 -125.964 GPRESSURE: 3316000 94.6297 62.179 -6.34956 232.037 -118.882 15.9913 45.7953 68.154 -64.952 PRESSAVG: 3316000 -15.9074 -4.2345 -11.215 -4.23447 -8.35657 26.7627 -11.215 26.7627 31.7789 GPRESSAVG: 3316000 -16.1704 -3.98954 -11.4393 -4.24479 -8.55472 27.6693 -10.9657 26.5127 32.1439 TIMING: 3316000 CPU: 8678.68, 0.00260827/step Wall: 8678.68, 0.00260827/step, 4.84269 hours remaining, 207.574219 MB of memory in use. ENERGY: 3316000 594.4494 1795.5786 1702.8729 106.7138 -212926.7781 18453.8390 0.0000 0.0000 34570.1092 -155703.2154 299.8099 -190273.3246 -155602.1779 298.3684 -61.0335 -29.7347 561378.3813 2.5050 2.4729 LDB: ============= START OF LOAD BALANCING ============== 8682.6 LDB: ============== END OF LOAD BALANCING =============== 8682.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8682.6 LDB: ============= START OF LOAD BALANCING ============== 8682.86 LDB: Largest compute 5839 load 0.023504 is 19.6% of average load 0.119633 LDB: Average compute 0.001353 is 1.1% of average load 0.119633 LDB: TIME 8682.86 LOAD: AVG 0.119633 MAX 0.162404 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.863 MB LDB: TIME 8682.86 LOAD: AVG 0.119633 MAX 0.162404 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.938 MB LDB: TIME 8682.86 LOAD: AVG 0.119633 MAX 0.162404 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.938 MB LDB: ============== END OF LOAD BALANCING =============== 8682.87 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8682.87 PRESSURE: 3317000 138.74 -107.614 173.021 -107.614 84.5488 89.9181 173.021 89.919 120.235 GPRESSURE: 3317000 142.719 -153.069 100.794 -105.902 150.653 126.004 183.902 -45.3698 162.478 PRESSAVG: 3317000 27.0549 18.3782 21.0877 18.3782 -30.9017 52.6146 21.0877 52.6147 5.6112 GPRESSAVG: 3317000 27.0782 18.5624 20.8188 18.3665 -30.8486 52.0636 21.0971 52.916 5.65173 TIMING: 3317000 CPU: 8681.26, 0.00258484/step Wall: 8681.26, 0.00258484/step, 4.79848 hours remaining, 207.503906 MB of memory in use. ENERGY: 3317000 600.7532 1735.7512 1747.2688 114.3252 -212582.8259 18605.7345 0.0000 0.0000 34416.1837 -155362.8093 298.4750 -189778.9929 -155270.7842 299.0775 114.5080 151.9501 560900.1397 0.5882 0.6271 PRESSURE: 3318000 351.273 21.4307 206.609 21.4306 81.2667 152.457 206.609 152.457 -74.0549 GPRESSURE: 3318000 369.405 60.1517 169.022 -63.5232 107.525 58.2082 169.91 213.321 -30.3897 PRESSAVG: 3318000 -7.19042 7.13505 -19.1331 7.13504 -3.50062 24.5074 -19.1331 24.5074 17.1491 GPRESSAVG: 3318000 -6.94329 6.90631 -18.9934 6.90096 -3.40938 23.9614 -19.0614 24.5194 17.0592 TIMING: 3318000 CPU: 8683.84, 0.00257928/step Wall: 8683.84, 0.00257928/step, 4.78743 hours remaining, 207.707031 MB of memory in use. ENERGY: 3318000 615.0570 1786.7332 1708.4045 105.1979 -212374.6114 18393.5824 0.0000 0.0000 34438.9884 -155326.6480 298.6728 -189765.6365 -155232.7564 299.4175 119.4949 148.8468 559883.4434 2.1527 2.2355 PRESSURE: 3319000 329.661 -88.8136 72.256 -88.8124 218.717 109.316 72.2582 109.316 481.949 GPRESSURE: 3319000 369.917 -143.751 99.9579 -131.654 257.496 118.86 14.262 101.858 506.827 PRESSAVG: 3319000 15.526 25.7093 -19.656 25.7093 2.85458 -42.1112 -19.6561 -42.1112 -5.89569 GPRESSAVG: 3319000 15.6385 25.3593 -19.2659 25.9046 3.07841 -41.7236 -20.013 -42.2723 -6.09615 TIMING: 3319000 CPU: 8686.42, 0.00258098/step Wall: 8686.42, 0.00258098/step, 4.78986 hours remaining, 207.707031 MB of memory in use. ENERGY: 3319000 573.4424 1764.7806 1741.8076 109.9397 -212769.4280 18690.4915 0.0000 0.0000 34761.2299 -155127.7363 301.4674 -189888.9662 -155026.6768 299.4051 343.4423 378.0799 560448.9712 4.1616 4.2069 PRESSURE: 3320000 -133.934 -20.5769 217.793 -20.5781 -146.65 -136.71 217.792 -136.711 -20.5015 GPRESSURE: 3320000 -90.2453 -4.19252 138.073 -16.8548 -99.4006 -111.789 251.095 -67.5189 -3.32267 PRESSAVG: 3320000 5.25291 -18.2605 14.0072 -18.2605 22.3746 26.1157 14.0072 26.1158 -4.17457 GPRESSAVG: 3320000 5.12799 -17.8998 13.9529 -18.1339 22.5352 26.4819 14.0461 26.4388 -4.15593 TIMING: 3320000 CPU: 8689, 0.00257744/step Wall: 8689, 0.00257744/step, 4.78259 hours remaining, 207.691406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3320000 588.9054 1789.1186 1712.9921 113.3248 -211936.4965 18053.2999 0.0000 0.0000 34511.7220 -155167.1337 299.3036 -189678.8557 -155071.3292 300.0538 -100.3617 -64.3229 563185.9074 7.8176 7.8358 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3320000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3320000 WRITING COORDINATES TO RESTART FILE AT STEP 3320000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3320000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 8694.46 LDB: ============== END OF LOAD BALANCING =============== 8694.46 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8694.47 LDB: ============= START OF LOAD BALANCING ============== 8694.72 LDB: Largest compute 5839 load 0.023291 is 19.5% of average load 0.119621 LDB: Average compute 0.001355 is 1.1% of average load 0.119621 LDB: TIME 8694.73 LOAD: AVG 0.119621 MAX 0.161658 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.625 MB LDB: TIME 8694.73 LOAD: AVG 0.119621 MAX 0.161658 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.699 MB LDB: TIME 8694.73 LOAD: AVG 0.119621 MAX 0.161658 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.699 MB LDB: ============== END OF LOAD BALANCING =============== 8694.73 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8694.73 PRESSURE: 3321000 40.5665 75.9561 -118.638 75.955 25.5769 -49.2571 -118.636 -49.2566 100.98 GPRESSURE: 3321000 37.8811 141.06 -141.379 45.9805 97.8117 -112.021 -114.951 54.3105 135.797 PRESSAVG: 3321000 0.108138 5.0911 14.8803 5.09111 8.00574 12.9614 14.8803 12.9614 11.357 GPRESSAVG: 3321000 0.156849 4.85965 14.7566 5.262 7.86766 12.3351 14.9678 12.4806 11.3522 TIMING: 3321000 CPU: 8693.12, 0.00412377/step Wall: 8693.12, 0.00412377/step, 7.65074 hours remaining, 208.019531 MB of memory in use. ENERGY: 3321000 602.5918 1840.5107 1698.2429 105.4576 -212355.3483 18362.4293 0.0000 0.0000 34578.5692 -155167.5469 299.8833 -189746.1160 -155073.8180 300.3135 55.7080 90.4965 561060.3035 6.4903 6.4589 PRESSURE: 3322000 35.4046 10.192 -110.217 10.1914 83.5467 37.0774 -110.216 37.0777 347.378 GPRESSURE: 3322000 83.4277 7.64729 -165.39 61.3515 74.4743 27.4712 -93.7461 -17.6774 402.387 PRESSAVG: 3322000 16.2377 -20.374 -17.4489 -20.374 15.3535 5.60674 -17.449 5.60674 -28.5658 GPRESSAVG: 3322000 16.0654 -20.5403 -17.5047 -20.3437 15.3899 5.47785 -17.4291 5.65505 -28.4934 TIMING: 3322000 CPU: 8695.69, 0.00256634/step Wall: 8695.69, 0.00256634/step, 4.76056 hours remaining, 208.222656 MB of memory in use. ENERGY: 3322000 586.4847 1717.1197 1727.1160 93.8273 -212305.1378 18430.8364 0.0000 0.0000 34328.6830 -155421.0707 297.7161 -189749.7537 -155327.0691 299.4202 155.4429 186.7631 561237.3787 1.0084 0.9873 PRESSURE: 3323000 109.713 22.3195 60.5511 22.3187 58.4307 -147.861 60.5504 -147.863 124.306 GPRESSURE: 3323000 129.436 -2.81786 23.1892 26.6741 104.233 -233.918 52.5149 -98.0873 161.493 PRESSAVG: 3323000 -7.58963 -5.56875 -1.04986 -5.56876 31.4697 -4.70656 -1.04987 -4.70653 0.596087 GPRESSAVG: 3323000 -7.70326 -5.25209 -1.0736 -6.04834 31.4535 -4.51741 -1.01221 -4.7023 0.768368 TIMING: 3323000 CPU: 8698.26, 0.00256731/step Wall: 8698.26, 0.00256731/step, 4.76164 hours remaining, 208.425781 MB of memory in use. ENERGY: 3323000 563.1136 1757.9680 1732.0908 100.1413 -212518.9449 18369.7836 0.0000 0.0000 34663.5609 -155332.2867 300.6204 -189995.8476 -155228.7479 298.8224 97.4833 131.7204 561999.5041 8.1587 8.1729 PRESSURE: 3324000 -58.8518 -171.639 117.809 -171.638 -218.366 56.7972 117.81 56.7989 110.195 GPRESSURE: 3324000 -72.0052 -133.737 82.163 -232.727 -155.677 111.999 43.0965 -14.6565 165.875 PRESSAVG: 3324000 15.386 -13.4792 1.24776 -13.4792 -27.6943 8.30332 1.24776 8.30329 13.5257 GPRESSAVG: 3324000 15.6984 -13.5058 1.36158 -13.4508 -27.545 8.43393 1.06136 7.99649 13.2963 TIMING: 3324000 CPU: 8700.83, 0.00257761/step Wall: 8700.83, 0.00257761/step, 4.78003 hours remaining, 208.425781 MB of memory in use. ENERGY: 3324000 598.0718 1753.8903 1712.9128 107.0539 -212126.4754 18214.2146 0.0000 0.0000 34293.1166 -155447.2154 297.4077 -189740.3319 -155354.0095 299.1014 -55.6743 -20.6024 563913.9399 0.4058 0.4833 LDB: ============= START OF LOAD BALANCING ============== 8704.76 LDB: ============== END OF LOAD BALANCING =============== 8704.76 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8704.76 LDB: ============= START OF LOAD BALANCING ============== 8705.02 LDB: Largest compute 5839 load 0.023000 is 19.2% of average load 0.119614 LDB: Average compute 0.001348 is 1.1% of average load 0.119614 LDB: TIME 8705.03 LOAD: AVG 0.119614 MAX 0.161717 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.312 MB LDB: TIME 8705.03 LOAD: AVG 0.119614 MAX 0.161717 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.551 MB LDB: TIME 8705.03 LOAD: AVG 0.119614 MAX 0.161717 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.551 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8705.03 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8705.03 PRESSURE: 3325000 -161.496 -49.0056 -85.3411 -49.005 87.4018 -45.1468 -85.3412 -45.1466 38.0275 GPRESSURE: 3325000 -97.9308 -118.021 -157.307 -38.749 119.202 -108.844 -1.59931 29.1369 42.9437 PRESSAVG: 3325000 -11.2038 2.54599 -16.0843 2.54599 3.62548 -27.1031 -16.0843 -27.1032 -2.72427 GPRESSAVG: 3325000 -11.2707 2.82175 -15.9426 2.52675 3.55345 -27.2006 -16.1025 -26.8517 -2.84709 TIMING: 3325000 CPU: 8703.42, 0.00258963/step Wall: 8703.42, 0.00258963/step, 4.80161 hours remaining, 207.953125 MB of memory in use. ENERGY: 3325000 634.4008 1786.8394 1736.5852 109.0412 -212893.3894 18278.5169 0.0000 0.0000 34490.1649 -155857.8412 299.1166 -190348.0060 -155763.8732 298.2976 -12.0221 21.4051 560787.8510 -3.4342 -3.5214 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3325000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3325000 WRITING COORDINATES TO RESTART FILE AT STEP 3325000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3325000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3326000 150.171 -140.711 38.6791 -140.712 -195.815 -28.5149 38.6793 -28.5154 -21.4629 GPRESSURE: 3326000 212.222 -25.0136 16.1065 -229.198 -190.917 -18.2277 81.729 -59.8515 8.65127 PRESSAVG: 3326000 -14.816 -23.4792 -0.232721 -23.4791 0.291049 20.7334 -0.232702 20.7334 -8.83997 GPRESSAVG: 3326000 -14.5948 -23.3013 -0.333959 -23.6232 0.133914 20.3877 -0.442186 20.1301 -8.83501 TIMING: 3326000 CPU: 8706.07, 0.0026511/step Wall: 8706.07, 0.0026511/step, 4.91485 hours remaining, 208.558594 MB of memory in use. ENERGY: 3326000 606.2932 1784.1828 1720.2436 96.5550 -212719.2941 18363.1834 0.0000 0.0000 34603.1765 -155545.6596 300.0967 -190148.8361 -155449.4984 298.4809 -22.3689 9.9853 560691.4337 -7.7883 -7.7653 PRESSURE: 3327000 -193.982 17.2413 158.396 17.2424 32.5555 -3.75971 158.395 -3.75855 -342.202 GPRESSURE: 3327000 -155.569 78.7696 94.3698 52.4777 60.8837 -30.1162 187.821 76.6844 -320.74 PRESSAVG: 3327000 22.3489 -23.1835 -23.6596 -23.1835 7.95608 13.987 -23.6596 13.987 3.29363 GPRESSAVG: 3327000 22.0861 -23.5182 -24.0742 -22.9611 8.01579 14.5031 -22.819 13.9819 3.38049 TIMING: 3327000 CPU: 8708.64, 0.00256557/step Wall: 8708.64, 0.00256557/step, 4.75557 hours remaining, 208.625000 MB of memory in use. ENERGY: 3327000 615.8319 1803.7633 1731.3364 100.8368 -212086.2515 18077.9051 0.0000 0.0000 34590.7204 -155165.8576 299.9887 -189756.5780 -155071.9217 299.6074 -167.8765 -138.4749 562484.1675 11.1995 11.1608 PRESSURE: 3328000 32.288 -67.874 -75.7987 -67.8737 7.0148 30.1165 -75.7978 30.1154 -57.7166 GPRESSURE: 3328000 37.9232 -71.9985 -51.2063 -6.79059 45.3657 -32.1115 -16.5219 30.1283 -1.15705 PRESSAVG: 3328000 -8.70704 8.22 1.0959 8.22002 -5.18839 -3.12629 1.09587 -3.12633 -2.79671 GPRESSAVG: 3328000 -8.70626 8.07842 1.80688 8.27508 -5.40165 -3.42871 0.568954 -2.73321 -2.95024 TIMING: 3328000 CPU: 8711.21, 0.00256503/step Wall: 8711.21, 0.00256503/step, 4.75385 hours remaining, 208.625000 MB of memory in use. ENERGY: 3328000 614.5144 1779.2162 1724.8731 98.9145 -212053.9815 18140.7137 0.0000 0.0000 34651.6632 -155044.0865 300.5172 -189695.7497 -154942.0753 299.8051 -6.1379 27.3773 562151.2681 -5.5640 -5.6861 LDB: ============= START OF LOAD BALANCING ============== 8715.13 LDB: ============== END OF LOAD BALANCING =============== 8715.13 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8715.13 LDB: ============= START OF LOAD BALANCING ============== 8715.39 LDB: Largest compute 5840 load 0.023246 is 19.4% of average load 0.119690 LDB: Average compute 0.001354 is 1.1% of average load 0.119690 LDB: TIME 8715.39 LOAD: AVG 0.11969 MAX 0.162079 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.441 MB LDB: TIME 8715.39 LOAD: AVG 0.11969 MAX 0.162079 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.441 MB LDB: TIME 8715.39 LOAD: AVG 0.11969 MAX 0.162079 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.441 MB LDB: ============== END OF LOAD BALANCING =============== 8715.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8715.4 PRESSURE: 3329000 -60.3191 -25.6254 -11.1175 -25.6249 -158.64 -114.402 -11.1181 -114.404 19.2674 GPRESSURE: 3329000 -84.2349 -82.9625 -43.2825 -39.495 -83.5502 -76.1063 10.8152 -99.6562 75.7884 PRESSAVG: 3329000 -2.92704 -11.7181 -23.1008 -11.7181 18.2961 -11.0023 -23.1008 -11.0024 -20.4166 GPRESSAVG: 3329000 -2.90651 -11.6959 -23.2234 -11.671 18.2192 -10.9972 -22.8722 -10.6452 -20.496 TIMING: 3329000 CPU: 8713.79, 0.00258384/step Wall: 8713.79, 0.00258384/step, 4.78801 hours remaining, 209.042969 MB of memory in use. ENERGY: 3329000 621.4985 1798.2000 1702.2940 112.1581 -211819.0215 18121.3991 0.0000 0.0000 34835.0782 -154628.3937 302.1079 -189463.4719 -154532.1956 300.4797 -66.5640 -30.6656 562894.6587 -1.6825 -1.7278 PRESSURE: 3330000 -110.662 16.8152 -47.9681 16.8157 17.5097 -40.8585 -47.9676 -40.8579 37.9811 GPRESSURE: 3330000 -88.5359 -29.7731 -76.4596 -12.2781 70.6651 31.3761 -49.0617 -110.172 71.867 PRESSAVG: 3330000 4.34186 6.41058 12.7852 6.41056 -23.19 1.06816 12.7852 1.06811 31.4251 GPRESSAVG: 3330000 4.55091 6.12377 12.2932 6.51772 -23.1226 1.70662 12.8841 0.679784 31.2634 TIMING: 3330000 CPU: 8716.35, 0.0025653/step Wall: 8716.35, 0.0025653/step, 4.75293 hours remaining, 209.113281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3330000 621.5052 1768.8806 1726.1032 97.6084 -211912.1339 18176.6221 0.0000 0.0000 34684.4754 -154836.9391 300.8018 -189521.4144 -154740.4667 301.1309 -18.3904 17.9987 561001.5029 4.1923 4.2306 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3330000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3330000 WRITING COORDINATES TO RESTART FILE AT STEP 3330000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3330000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3331000 167.747 -230.742 114.866 -230.742 -197.565 32.1905 114.867 32.1903 -3.44135 GPRESSURE: 3331000 204.938 -190.075 158.036 -210.215 -114.237 -154.352 92.7219 94.004 -26.0479 PRESSAVG: 3331000 10.2739 11.5275 29.882 11.5274 -3.34601 -22.7285 29.882 -22.7285 -0.00555528 GPRESSAVG: 3331000 10.3003 12.0296 30.097 11.5359 -3.34446 -23.4974 29.439 -22.3485 0.0141413 TIMING: 3331000 CPU: 8718.97, 0.00261701/step Wall: 8718.97, 0.00261701/step, 4.84801 hours remaining, 209.113281 MB of memory in use. ENERGY: 3331000 582.5168 1748.0664 1719.0141 104.1434 -212136.4454 18207.3434 0.0000 0.0000 34766.0892 -155009.2721 301.5096 -189775.3613 -154913.9230 300.4899 -11.0866 21.5511 564297.5541 2.3075 2.3233 PRESSURE: 3332000 -33.2281 -19.6544 38.7748 -19.6557 412.578 -17.9319 38.7748 -17.9332 93.3961 GPRESSURE: 3332000 22.5384 -13.9965 9.77489 -119.364 415.381 72.5269 0.893015 -0.472883 136.045 PRESSAVG: 3332000 1.69836 3.54843 -18.5359 3.54839 -4.11019 -5.12167 -18.5359 -5.12163 -5.67157 GPRESSAVG: 3332000 1.68897 3.39065 -19.1042 3.46682 -4.04302 -4.58615 -17.8591 -5.55018 -5.61208 TIMING: 3332000 CPU: 8721.54, 0.00257322/step Wall: 8721.54, 0.00257322/step, 4.76618 hours remaining, 209.113281 MB of memory in use. ENERGY: 3332000 575.6318 1823.6428 1703.4675 107.5416 -212123.7393 18330.1717 0.0000 0.0000 34587.7650 -154995.5188 299.9630 -189583.2838 -154895.9622 300.5084 157.5822 191.3215 562074.6766 -2.6945 -2.6554 LDB: ============= START OF LOAD BALANCING ============== 8725.47 LDB: ============== END OF LOAD BALANCING =============== 8725.47 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8725.47 LDB: ============= START OF LOAD BALANCING ============== 8725.73 LDB: Largest compute 5839 load 0.023738 is 19.9% of average load 0.119548 LDB: Average compute 0.001359 is 1.1% of average load 0.119548 LDB: TIME 8725.73 LOAD: AVG 0.119548 MAX 0.162188 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.16 MB LDB: TIME 8725.73 LOAD: AVG 0.119548 MAX 0.162188 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.164 MB LDB: TIME 8725.73 LOAD: AVG 0.119548 MAX 0.162188 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.164 MB LDB: ============== END OF LOAD BALANCING =============== 8725.74 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8725.74 PRESSURE: 3333000 202.578 -166.376 -7.66438 -166.376 -104.076 0.459109 -7.66404 0.459101 -176.313 GPRESSURE: 3333000 250.597 -249.316 -5.71426 -124.854 -94.289 -2.76233 -56.9215 -23.5106 -134.176 PRESSAVG: 3333000 -10.924 -17.1437 -8.4075 -17.1437 16.6349 -1.87756 -8.40752 -1.87754 8.3919 GPRESSAVG: 3333000 -10.979 -17.2383 -7.53833 -17.2142 16.7807 -2.21298 -9.22642 -1.3364 8.36407 TIMING: 3333000 CPU: 8724.13, 0.00258902/step Wall: 8724.13, 0.00258902/step, 4.79473 hours remaining, 207.953125 MB of memory in use. ENERGY: 3333000 636.9667 1819.0019 1715.3328 103.9264 -212630.7175 18216.8894 0.0000 0.0000 34766.6288 -155371.9714 301.5142 -190138.6002 -155279.3784 299.7195 -25.9367 7.3774 560803.9341 4.7009 4.7219 PRESSURE: 3334000 50.4586 22.2349 -12.8695 22.2347 -286.692 279.648 -12.8696 279.648 -6.70914 GPRESSURE: 3334000 54.7113 -56.0114 -17.0003 13.4394 -239.05 240.993 19.2189 275.865 35.325 PRESSAVG: 3334000 -9.94659 -25.8685 29.885 -25.8685 13.65 3.33596 29.8851 3.33592 7.82647 GPRESSAVG: 3334000 -9.92942 -25.9255 29.1471 -26.1053 13.572 3.81932 30.5276 2.97253 7.94975 TIMING: 3334000 CPU: 8726.71, 0.00258094/step Wall: 8726.71, 0.00258094/step, 4.77904 hours remaining, 207.972656 MB of memory in use. ENERGY: 3334000 582.6800 1785.8337 1735.8549 106.8666 -212477.1521 18182.7964 0.0000 0.0000 34312.6549 -155770.4656 297.5771 -190083.1205 -155677.9669 299.2092 -80.9809 -49.6711 562540.8240 3.8433 3.8641 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3335000 WRITING COORDINATES TO RESTART FILE AT STEP 3335000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3335000 -13.0477 67.2698 145.464 67.2703 179.655 -17.5196 145.465 -17.5195 164.346 GPRESSURE: 3335000 52.6912 71.3889 104.361 80.2474 209.515 -63.3936 157.684 -20.2457 171.007 PRESSAVG: 3335000 -0.476712 12.6306 -11.6569 12.6306 -31.3823 35.3396 -11.6569 35.3396 24.1738 GPRESSAVG: 3335000 -0.585681 12.6272 -11.344 12.4104 -31.1583 35.1472 -11.7171 35.3845 23.9458 TIMING: 3335000 CPU: 8729.3, 0.00258921/step Wall: 8729.3, 0.00258921/step, 4.79363 hours remaining, 208.214844 MB of memory in use. ENERGY: 3335000 596.7006 1823.1070 1715.2198 115.6225 -212294.0123 18266.1007 0.0000 0.0000 34380.8524 -155396.4093 298.1686 -189777.2617 -155303.2670 298.8107 110.3176 144.4045 561172.8671 -2.5617 -2.5994 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3335000 WRITING VELOCITIES TO RESTART FILE AT STEP 3335000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3336000 40.2483 233.927 161.367 233.927 -37.9878 -195.936 161.368 -195.935 -105.601 GPRESSURE: 3336000 62.9428 276.625 120.608 206.131 -35.0196 -206.811 190.421 -143.714 -26.6233 PRESSAVG: 3336000 -36.7975 2.59008 -34.5926 2.59009 16.3234 -19.547 -34.5926 -19.547 17.2086 GPRESSAVG: 3336000 -36.9241 2.74525 -34.6724 2.58581 16.1825 -19.4725 -34.6775 -19.3951 17.5172 TIMING: 3336000 CPU: 8731.89, 0.00258516/step Wall: 8731.89, 0.00258516/step, 4.78542 hours remaining, 208.214844 MB of memory in use. ENERGY: 3336000 601.9277 1798.0062 1714.6199 92.6902 -212165.7660 18114.0402 0.0000 0.0000 34488.7496 -155355.7321 299.1043 -189844.4817 -155259.1157 299.0473 -34.4470 0.4333 561244.4758 -1.0885 -1.0748 LDB: ============= START OF LOAD BALANCING ============== 8735.81 LDB: ============== END OF LOAD BALANCING =============== 8735.81 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8735.81 LDB: ============= START OF LOAD BALANCING ============== 8736.07 LDB: Largest compute 5839 load 0.024098 is 20.1% of average load 0.119643 LDB: Average compute 0.001352 is 1.1% of average load 0.119643 LDB: TIME 8736.08 LOAD: AVG 0.119643 MAX 0.16122 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.008 MB LDB: TIME 8736.08 LOAD: AVG 0.119643 MAX 0.16122 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.246 MB LDB: TIME 8736.08 LOAD: AVG 0.119643 MAX 0.16122 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.246 MB LDB: ============== END OF LOAD BALANCING =============== 8736.08 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8736.08 PRESSURE: 3337000 17.3552 52.3773 -41.165 52.3774 -207.04 -92.3498 -41.165 -92.3489 96.0391 GPRESSURE: 3337000 45.3434 60.587 -30.7822 85.9096 -184.743 -56.2803 -42.9667 -121.1 131.913 PRESSAVG: 3337000 -45.3155 -8.81709 26.4321 -8.81706 -2.77144 -8.73273 26.4321 -8.73275 33.8052 GPRESSAVG: 3337000 -45.4677 -8.91276 26.3728 -9.05905 -2.72485 -8.67848 26.3928 -8.83286 33.7058 TIMING: 3337000 CPU: 8734.47, 0.00258404/step Wall: 8734.47, 0.00258404/step, 4.78263 hours remaining, 207.718750 MB of memory in use. ENERGY: 3337000 576.3905 1789.9185 1698.3295 93.5487 -212434.7537 18239.5736 0.0000 0.0000 34451.4533 -155585.5397 298.7809 -190036.9930 -155491.0016 298.9119 -31.2153 -2.4955 562044.2441 -4.7606 -4.8289 PRESSURE: 3338000 -292.251 40.8253 -50.5313 40.8251 -239.637 -38.3632 -50.5317 -38.3635 81.231 GPRESSURE: 3338000 -247.339 30.7894 -113.869 74.6565 -249.455 -35.4074 -27.4198 -9.60819 135.208 PRESSAVG: 3338000 0.953857 -12.0356 5.68076 -12.0356 5.19677 -1.22217 5.68073 -1.22211 -15.0431 GPRESSAVG: 3338000 1.13866 -11.7164 5.65436 -12.2693 5.19991 -1.33655 6.05228 -1.34777 -15.0053 TIMING: 3338000 CPU: 8737.05, 0.00257454/step Wall: 8737.05, 0.00257454/step, 4.76433 hours remaining, 207.847656 MB of memory in use. ENERGY: 3338000 616.1197 1745.0557 1742.9701 109.4913 -212448.7098 18020.5599 0.0000 0.0000 34283.3010 -155931.2120 297.3226 -190214.5131 -155841.7015 297.9356 -150.2192 -120.5289 560370.2044 -2.9641 -2.8889 PRESSURE: 3339000 8.7756 42.0704 -171.271 42.0702 -10.4084 -1.88427 -171.271 -1.88377 -42.144 GPRESSURE: 3339000 46.1352 18.0122 -152.668 37.1228 -21.7726 -86.4309 -201.417 36.9678 32.9264 PRESSAVG: 3339000 -52.0667 -1.9354 17.641 -1.93538 20.8121 -9.42568 17.641 -9.42572 28.2731 GPRESSAVG: 3339000 -51.9964 -2.28936 17.7011 -1.36072 20.9742 -9.07384 17.947 -9.28772 28.2645 TIMING: 3339000 CPU: 8739.63, 0.00257837/step Wall: 8739.63, 0.00257837/step, 4.77071 hours remaining, 207.847656 MB of memory in use. ENERGY: 3339000 601.5620 1723.6886 1725.6292 112.7948 -212222.5862 18420.8624 0.0000 0.0000 34220.1406 -155417.9086 296.7748 -189638.0491 -155332.0985 298.5310 -14.5923 19.0963 563547.0310 -0.9938 -0.9192 PRESSURE: 3340000 -174.408 -140.791 -43.0704 -140.791 -66.8187 67.9259 -43.0701 67.9256 88.5845 GPRESSURE: 3340000 -92.1589 -97.9331 -1.2199 -98.9448 -57.0712 42.1091 -77.5775 92.9211 94.2838 PRESSAVG: 3340000 -10.0529 3.38214 7.16746 3.38212 -23.3883 22.629 7.16743 22.6289 57.0885 GPRESSAVG: 3340000 -10.087 3.56229 7.54073 3.25255 -23.4688 22.331 6.89221 22.8775 57.224 TIMING: 3340000 CPU: 8742.2, 0.00257446/step Wall: 8742.2, 0.00257446/step, 4.76275 hours remaining, 207.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3340000 626.0831 1774.0481 1713.0387 113.0070 -212683.3070 18392.6659 0.0000 0.0000 34544.6311 -155519.8331 299.5890 -190064.4643 -155426.0378 298.9562 -50.8806 -18.3154 562640.3199 7.8824 7.8894 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3340000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3340000 WRITING COORDINATES TO RESTART FILE AT STEP 3340000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3340000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 8746.19 LDB: ============== END OF LOAD BALANCING =============== 8746.19 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8746.19 LDB: ============= START OF LOAD BALANCING ============== 8746.45 LDB: Largest compute 5839 load 0.023128 is 19.3% of average load 0.119752 LDB: Average compute 0.001350 is 1.1% of average load 0.119752 LDB: TIME 8746.45 LOAD: AVG 0.119752 MAX 0.158146 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.277 MB LDB: TIME 8746.45 LOAD: AVG 0.119752 MAX 0.158146 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.48 MB LDB: TIME 8746.45 LOAD: AVG 0.119752 MAX 0.158146 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.48 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8746.46 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8746.46 PRESSURE: 3341000 80.9052 139.623 -111.495 139.623 530.889 -56.6466 -111.495 -56.6461 172.978 GPRESSURE: 3341000 119.556 270.588 -96.4548 122.703 501.778 -78.4154 -90.5425 -56.1401 268.44 PRESSAVG: 3341000 16.3226 5.34339 41.0005 5.34339 -6.5289 4.81036 41.0005 4.81037 7.34453 GPRESSAVG: 3341000 16.641 4.71243 40.8094 5.44602 -6.59428 5.22548 41.0162 4.56271 7.04982 TIMING: 3341000 CPU: 8744.85, 0.00264813/step Wall: 8744.85, 0.00264813/step, 4.89831 hours remaining, 207.644531 MB of memory in use. ENERGY: 3341000 629.2211 1757.0545 1720.1578 110.6877 -212978.5327 18729.5080 0.0000 0.0000 34645.6210 -155386.2826 300.4648 -190031.9036 -155293.9199 298.9601 261.5905 296.5914 560465.4135 5.7127 5.6989 PRESSURE: 3342000 56.9935 105.852 -13.6153 105.852 273.636 -13.7883 -13.6143 -13.7888 281.692 GPRESSURE: 3342000 89.3105 30.4389 17.1154 133.076 301.47 46.605 -2.83225 -5.2919 319.463 PRESSAVG: 3342000 5.78084 -4.3219 -2.22811 -4.32189 -4.97163 -10.4105 -2.22812 -10.4105 4.16291 GPRESSAVG: 3342000 5.64055 -4.12967 -2.3555 -4.36613 -4.80848 -10.6666 -2.05516 -10.2707 4.12991 TIMING: 3342000 CPU: 8747.42, 0.00256921/step Wall: 8747.42, 0.00256921/step, 4.75161 hours remaining, 207.644531 MB of memory in use. ENERGY: 3342000 571.9319 1783.6983 1713.6765 109.7275 -212436.2341 18543.0342 0.0000 0.0000 34295.0786 -155419.0870 297.4247 -189714.1656 -155334.7591 298.9306 204.1072 236.7479 561200.7426 1.6574 1.6540 PRESSURE: 3343000 -6.28567 40.7656 59.8479 40.7655 -140.688 -2.21239 59.8473 -2.21131 -111.053 GPRESSURE: 3343000 27.2594 -2.42879 131.382 106.49 -68.8252 -139.87 -51.2142 40.5427 -127.881 PRESSAVG: 3343000 4.54018 5.89152 -2.2269 5.89151 -12.9794 24.7973 -2.22689 24.7973 23.5031 GPRESSAVG: 3343000 4.46026 5.24819 -2.05262 5.82777 -12.7939 25.0076 -2.84427 25.0393 23.3181 TIMING: 3343000 CPU: 8750, 0.002582/step Wall: 8750, 0.002582/step, 4.77455 hours remaining, 207.644531 MB of memory in use. ENERGY: 3343000 580.9764 1793.3042 1737.6240 108.0324 -212193.3350 18152.5378 0.0000 0.0000 34514.1995 -155306.6606 299.3250 -189820.8601 -155211.6602 299.4054 -86.0087 -56.4823 562235.3028 5.0213 4.9948 PRESSURE: 3344000 183.172 -76.422 -101.397 -76.4233 137.272 -33.808 -101.397 -33.8072 -63.9379 GPRESSURE: 3344000 216.935 -40.6635 -43.894 -72.0277 144.539 -181.543 -101.862 21.7584 -0.599622 PRESSAVG: 3344000 13.8342 7.55621 -13.0472 7.55621 6.73537 -9.4075 -13.0472 -9.4075 2.28298 GPRESSAVG: 3344000 13.7545 7.97378 -13.3585 7.29051 6.7054 -9.39651 -12.9703 -9.5348 2.37789 TIMING: 3344000 CPU: 8752.58, 0.00258012/step Wall: 8752.58, 0.00258012/step, 4.77036 hours remaining, 207.644531 MB of memory in use. ENERGY: 3344000 601.9776 1794.2851 1718.9730 96.9464 -212082.0137 18282.8631 0.0000 0.0000 34503.2320 -155083.7365 299.2299 -189586.9685 -154992.6306 299.6027 85.5020 120.2913 561101.0843 7.6175 7.6126 LDB: ============= START OF LOAD BALANCING ============== 8756.51 LDB: ============== END OF LOAD BALANCING =============== 8756.51 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8756.51 LDB: ============= START OF LOAD BALANCING ============== 8756.77 LDB: Largest compute 5840 load 0.022548 is 18.8% of average load 0.119645 LDB: Average compute 0.001349 is 1.1% of average load 0.119645 LDB: TIME 8756.77 LOAD: AVG 0.119645 MAX 0.161596 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.801 MB LDB: TIME 8756.77 LOAD: AVG 0.119645 MAX 0.161596 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.82 MB LDB: TIME 8756.77 LOAD: AVG 0.119645 MAX 0.161596 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.82 MB LDB: ============== END OF LOAD BALANCING =============== 8756.77 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8756.78 PRESSURE: 3345000 29.2682 -127.376 111.13 -127.377 12.8157 -123.133 111.131 -123.135 61.5425 GPRESSURE: 3345000 16.6323 -122.88 156.213 -67.8559 91.5972 -105.185 90.5914 -146.78 95.6859 PRESSAVG: 3345000 -16.803 -2.34003 -6.00081 -2.34003 0.578883 -12.9129 -6.00082 -12.9129 17.8198 GPRESSAVG: 3345000 -16.8358 -2.20481 -5.78401 -2.25501 0.313007 -13.3363 -5.57732 -12.7861 17.9506 TIMING: 3345000 CPU: 8755.17, 0.00259362/step Wall: 8755.17, 0.00259362/step, 4.7946 hours remaining, 207.703125 MB of memory in use. ENERGY: 3345000 602.2583 1766.6070 1758.9054 109.2830 -212797.9774 18490.3321 0.0000 0.0000 34508.0487 -155562.5429 299.2717 -190070.5916 -155462.4167 299.5747 34.5421 67.9718 560487.5879 0.5319 0.4759 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3345000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3345000 WRITING COORDINATES TO RESTART FILE AT STEP 3345000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3345000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3346000 134.857 132.414 76.1261 132.416 -113.83 198.881 76.1259 198.88 76.5696 GPRESSURE: 3346000 165.068 79.7492 76.7015 132.115 -108.268 181.781 62.4092 224.037 130.452 PRESSAVG: 3346000 0.429863 -1.54733 9.17577 -1.54733 4.10102 32.9978 9.17576 32.9978 -0.258352 GPRESSAVG: 3346000 0.211285 -1.9895 9.20831 -1.53703 4.22183 33.1739 9.44855 32.9341 -0.27681 TIMING: 3346000 CPU: 8757.79, 0.00261335/step Wall: 8757.79, 0.00261335/step, 4.83035 hours remaining, 207.746094 MB of memory in use. ENERGY: 3346000 584.5510 1805.1253 1699.4876 99.3683 -212610.1796 18231.5296 0.0000 0.0000 34358.5238 -155831.5940 297.9749 -190190.1178 -155731.6327 298.2058 32.5322 62.4175 560747.0144 1.4242 1.3854 PRESSURE: 3347000 112.632 7.19479 -80.5225 7.19523 6.99355 103.274 -80.5222 103.274 15.8794 GPRESSURE: 3347000 151.218 82.9345 -40.5092 -133.932 55.7155 -6.69788 -32.0785 194.533 31.8848 PRESSAVG: 3347000 -20.7856 19.6737 -15.1594 19.6738 -1.17479 21.5296 -15.1594 21.5296 12.3879 GPRESSAVG: 3347000 -20.8267 19.5474 -15.3391 19.6642 -1.38836 21.1039 -15.2021 21.6453 12.8329 TIMING: 3347000 CPU: 8760.37, 0.00257855/step Wall: 8760.37, 0.00257855/step, 4.7653 hours remaining, 207.765625 MB of memory in use. ENERGY: 3347000 588.7348 1832.3217 1708.2875 93.5731 -212675.2768 18241.6469 0.0000 0.0000 34725.4939 -155485.2189 301.1575 -190210.7128 -155383.6030 298.3787 45.1684 79.6060 560058.2567 -3.1908 -3.1274 PRESSURE: 3348000 -87.8287 -125.289 -178.389 -125.288 -205.659 -151.923 -178.389 -151.922 34.6649 GPRESSURE: 3348000 -19.7818 -61.8064 -170.659 -122.676 -189.112 -159.175 -136.391 -122.02 39.3404 PRESSAVG: 3348000 -34.4516 -5.6218 9.69961 -5.6218 50.265 0.622726 9.69963 0.622721 -4.3807 GPRESSAVG: 3348000 -34.4491 -5.39498 9.39182 -5.78616 50.1901 0.501721 9.69202 0.873333 -4.37082 TIMING: 3348000 CPU: 8762.95, 0.00258352/step Wall: 8762.95, 0.00258352/step, 4.77377 hours remaining, 207.765625 MB of memory in use. ENERGY: 3348000 597.5182 1807.2658 1736.4569 105.9493 -212049.6730 18130.3034 0.0000 0.0000 34351.5040 -155320.6755 297.9141 -189672.1795 -155229.3836 299.3018 -86.2744 -56.5178 563002.4075 3.8109 3.7900 LDB: ============= START OF LOAD BALANCING ============== 8766.88 LDB: ============== END OF LOAD BALANCING =============== 8766.88 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8766.88 LDB: ============= START OF LOAD BALANCING ============== 8767.14 LDB: Largest compute 5839 load 0.025584 is 21.4% of average load 0.119626 LDB: Average compute 0.001354 is 1.1% of average load 0.119626 LDB: TIME 8767.14 LOAD: AVG 0.119626 MAX 0.162139 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.469 MB LDB: TIME 8767.14 LOAD: AVG 0.119626 MAX 0.162139 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.672 MB LDB: TIME 8767.14 LOAD: AVG 0.119626 MAX 0.162139 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.672 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8767.14 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8767.15 PRESSURE: 3349000 -154.928 -34.7697 194.436 -34.7683 -248.31 255.357 194.435 255.358 -83.1308 GPRESSURE: 3349000 -155.709 -50.8704 95.0063 -48.7455 -169.032 362.773 214.817 243.707 -55.8035 PRESSAVG: 3349000 -4.16228 12.6445 -4.09369 12.6445 8.83683 13.04 -4.0937 13.04 10.1803 GPRESSAVG: 3349000 -4.11534 12.8679 -3.90791 12.2651 9.03723 13.562 -4.66383 12.4217 9.99838 TIMING: 3349000 CPU: 8765.54, 0.00259519/step Wall: 8765.54, 0.00259519/step, 4.79462 hours remaining, 208.710938 MB of memory in use. ENERGY: 3349000 625.4706 1787.3444 1716.6000 100.8839 -211933.5035 18060.3278 0.0000 0.0000 34542.0104 -155100.8664 299.5662 -189642.8768 -155002.3619 299.4646 -162.1229 -126.8485 561563.5235 4.9516 4.9734 PRESSURE: 3350000 -73.2343 -42.2085 -91.004 -42.2067 12.4009 22.469 -91.0041 22.4692 101.543 GPRESSURE: 3350000 -54.6487 58.4518 -85.6731 -157.564 63.8495 58.6839 -103.434 8.16274 125.903 PRESSAVG: 3350000 -15.4378 -12.1376 -0.70171 -12.1376 -14.098 17.7947 -0.701711 17.7947 14.3627 GPRESSAVG: 3350000 -14.9687 -12.0162 -0.307028 -11.8826 -13.9765 17.5739 -0.481061 18.2455 13.8949 TIMING: 3350000 CPU: 8768.12, 0.00257628/step Wall: 8768.12, 0.00257628/step, 4.75896 hours remaining, 209.062500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3350000 612.6644 1805.0092 1702.2175 100.5358 -212305.1865 18313.8569 0.0000 0.0000 34525.0766 -155245.8261 299.4194 -189770.9028 -155149.7341 299.8397 13.5699 45.0345 562497.0321 -5.0577 -5.0168 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3350000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3350000 WRITING COORDINATES TO RESTART FILE AT STEP 3350000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3350000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3351000 -277.319 88.8216 -0.228462 88.8225 -22.3352 -4.48336 -0.228957 -4.48328 -234.335 GPRESSURE: 3351000 -214.731 83.2363 20.895 55.6162 20.5782 10.3259 -1.86869 -63.7816 -240.211 PRESSAVG: 3351000 -53.2645 12.236 26.6726 12.236 1.75515 23.3289 26.6726 23.3288 55.6084 GPRESSAVG: 3351000 -53.5552 11.8438 26.5404 12.5885 1.77016 23.5348 26.631 23.1456 55.9792 TIMING: 3351000 CPU: 8770.71, 0.00258857/step Wall: 8770.71, 0.00258857/step, 4.78095 hours remaining, 209.062500 MB of memory in use. ENERGY: 3351000 589.8635 1698.4997 1707.0573 101.9108 -212078.0124 17926.7644 0.0000 0.0000 34369.8659 -155684.0507 298.0733 -190053.9166 -155587.2223 299.2334 -177.9965 -144.7881 561528.2675 1.3664 1.3980 PRESSURE: 3352000 -52.8252 135.076 -61.9438 135.075 -169.899 68.9562 -61.9445 68.9558 -40.3566 GPRESSURE: 3352000 1.51269 124.646 -7.71655 127.295 -132.512 58.4625 -140.325 97.8195 -46.8872 PRESSAVG: 3352000 -24.9695 15.7594 7.68746 15.7594 32.4833 30.0425 7.68742 30.0425 5.24965 GPRESSAVG: 3352000 -25.1366 15.5048 7.62512 15.5113 32.3942 30.0068 7.60189 29.6678 5.58885 TIMING: 3352000 CPU: 8773.29, 0.00257893/step Wall: 8773.29, 0.00257893/step, 4.76242 hours remaining, 209.062500 MB of memory in use. ENERGY: 3352000 598.5713 1729.0323 1717.9083 92.8257 -212324.0771 18102.4730 0.0000 0.0000 34137.9947 -155945.2718 296.0624 -190083.2665 -155853.5707 297.4290 -87.6937 -59.2955 560455.1791 4.2545 4.2822 LDB: ============= START OF LOAD BALANCING ============== 8777.21 LDB: ============== END OF LOAD BALANCING =============== 8777.21 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8777.21 LDB: ============= START OF LOAD BALANCING ============== 8777.47 LDB: Largest compute 5840 load 0.023742 is 19.8% of average load 0.119752 LDB: Average compute 0.001352 is 1.1% of average load 0.119752 LDB: TIME 8777.48 LOAD: AVG 0.119752 MAX 0.160783 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.145 MB LDB: TIME 8777.48 LOAD: AVG 0.119752 MAX 0.160783 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.145 MB LDB: TIME 8777.48 LOAD: AVG 0.119752 MAX 0.160783 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.145 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8777.48 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8777.48 PRESSURE: 3353000 -164.204 38.9321 137.498 38.9317 -140.185 152.388 137.497 152.389 -187.86 GPRESSURE: 3353000 -143.365 93.6453 88.955 -68.4627 -120.211 222.818 156.785 144.545 -144.611 PRESSAVG: 3353000 -17.5937 30.9529 -23.4648 30.953 -16.9312 0.480428 -23.4648 0.480375 36.4305 GPRESSAVG: 3353000 -17.5815 31.616 -23.8013 30.978 -16.9032 0.547683 -23.4658 0.785911 36.2967 TIMING: 3353000 CPU: 8775.87, 0.00258606/step Wall: 8775.87, 0.00258606/step, 4.77487 hours remaining, 207.644531 MB of memory in use. ENERGY: 3353000 595.5363 1808.1256 1709.3714 97.9366 -212494.8642 18029.5044 0.0000 0.0000 34129.1184 -156125.2715 295.9854 -190254.3899 -156029.2867 297.3202 -164.0832 -136.0621 561206.5361 0.6352 0.6040 PRESSURE: 3354000 81.7984 88.3365 -5.97783 88.336 -55.994 -27.0097 -5.9778 -27.0094 -208.1 GPRESSURE: 3354000 85.7368 17.3768 -0.407574 152.892 -19.9176 -57.2867 -30.9103 77.5309 -146.328 PRESSAVG: 3354000 9.08863 6.50185 21.8005 6.50184 -6.32825 10.2404 21.8005 10.2404 2.2918 GPRESSAVG: 3354000 9.28326 6.11241 21.6171 6.81812 -6.36075 10.232 21.8185 10.4796 2.23903 TIMING: 3354000 CPU: 8778.45, 0.00257566/step Wall: 8778.45, 0.00257566/step, 4.75496 hours remaining, 207.847656 MB of memory in use. ENERGY: 3354000 601.5054 1699.6421 1729.2850 91.2257 -212603.9091 18241.6653 0.0000 0.0000 34441.1876 -155799.3979 298.6918 -190240.5855 -155711.5870 297.4064 -60.7653 -26.8361 561923.4862 1.6841 1.7205 PRESSURE: 3355000 -46.8301 -8.06469 117.101 -8.06346 -199.143 -19.6776 117.102 -19.6779 -54.9202 GPRESSURE: 3355000 -54.6013 -77.4149 92.4589 112.201 -154.733 16.4546 133.482 -29.2635 16.7068 PRESSAVG: 3355000 -18.1351 -19.5445 -6.02206 -19.5445 28.634 -0.118437 -6.02206 -0.118474 -13.8831 GPRESSAVG: 3355000 -18.279 -19.3655 -5.96264 -19.7737 28.9459 -0.284857 -6.13299 -0.0130732 -13.8042 TIMING: 3355000 CPU: 8781.03, 0.00257624/step Wall: 8781.03, 0.00257624/step, 4.7553 hours remaining, 207.847656 MB of memory in use. ENERGY: 3355000 614.2963 1719.8670 1714.8576 97.7587 -212239.3853 18189.2403 0.0000 0.0000 34532.2737 -155371.0917 299.4818 -189903.3654 -155283.1912 298.4619 -100.2979 -64.2090 561864.9905 -1.1281 -1.0458 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3355000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3355000 WRITING COORDINATES TO RESTART FILE AT STEP 3355000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3355000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3356000 -212.719 -112.456 -25.9865 -112.457 -44.3226 68.6165 -25.9864 68.6163 -206.246 GPRESSURE: 3356000 -208.896 -100.05 45.9842 -131.613 -49.6594 30.1559 -114.804 -1.47753 -128.942 PRESSAVG: 3356000 -9.321 -12.4134 0.712783 -12.4134 -3.83898 9.67627 0.712813 9.67626 12.2134 GPRESSAVG: 3356000 -9.38243 -12.2302 1.36514 -12.2236 -3.88535 9.69354 0.615476 9.41853 12.4896 TIMING: 3356000 CPU: 8783.66, 0.00263062/step Wall: 8783.66, 0.00263062/step, 4.85495 hours remaining, 207.847656 MB of memory in use. ENERGY: 3356000 641.9860 1817.9068 1702.2951 105.0356 -212223.1626 18160.1128 0.0000 0.0000 34318.9874 -155476.8389 297.6321 -189795.8263 -155386.2237 298.8815 -154.4292 -129.1659 563171.9213 -0.3155 -0.2594 LDB: ============= START OF LOAD BALANCING ============== 8787.58 LDB: ============== END OF LOAD BALANCING =============== 8787.58 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8787.58 LDB: ============= START OF LOAD BALANCING ============== 8787.84 LDB: Largest compute 5839 load 0.023432 is 19.6% of average load 0.119597 LDB: Average compute 0.001354 is 1.1% of average load 0.119597 LDB: TIME 8787.85 LOAD: AVG 0.119597 MAX 0.16361 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.211 MB LDB: TIME 8787.85 LOAD: AVG 0.119597 MAX 0.16361 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.414 MB LDB: TIME 8787.85 LOAD: AVG 0.119597 MAX 0.16361 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.414 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8787.85 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8787.85 PRESSURE: 3357000 169.526 -99.4332 -22.8404 -99.4324 176.806 -30.3379 -22.8405 -30.3373 17.6262 GPRESSURE: 3357000 171.26 -84.556 -89.7112 -99.2404 202.133 -36.5443 13.1069 -13.9647 82.9616 PRESSAVG: 3357000 24.0095 -7.00856 -16.0931 -7.00851 4.61346 1.66402 -16.093 1.66402 -25.402 GPRESSAVG: 3357000 23.9591 -7.05778 -16.3841 -7.0187 4.74762 2.02967 -15.7928 1.43992 -25.1797 TIMING: 3357000 CPU: 8786.25, 0.00258977/step Wall: 8786.25, 0.00258977/step, 4.77884 hours remaining, 208.144531 MB of memory in use. ENERGY: 3357000 612.0960 1779.9614 1702.8332 104.9354 -213195.7002 18414.6758 0.0000 0.0000 34620.8998 -155960.2986 300.2504 -190581.1984 -155863.4331 297.8610 121.3195 152.1182 560714.8151 1.0737 1.1757 PRESSURE: 3358000 -236.961 -100.259 -113.063 -100.259 -76.2225 91.5826 -113.063 91.5843 26.3887 GPRESSURE: 3358000 -175.91 -83.06 17.0351 -114.582 -78.5741 57.6462 -103.635 90.237 75.0226 PRESSAVG: 3358000 20.6932 0.376664 -16.2522 0.376655 25.4943 -9.15542 -16.2522 -9.15539 -29.5178 GPRESSAVG: 3358000 21.2073 0.414403 -16.0237 0.33257 25.3684 -9.70011 -16.6294 -8.65016 -29.7833 TIMING: 3358000 CPU: 8788.82, 0.00257367/step Wall: 8788.82, 0.00257367/step, 4.74842 hours remaining, 208.289062 MB of memory in use. ENERGY: 3358000 594.0960 1741.2234 1730.9416 104.6545 -212664.6534 18311.1070 0.0000 0.0000 34299.7253 -155882.9055 297.4650 -190182.6308 -155800.1179 297.9494 -95.5984 -59.8206 563081.9554 5.5566 5.5975 PRESSURE: 3359000 -46.2209 -101.102 170.377 -101.101 -69.112 -0.291853 170.378 -0.293612 -99.3232 GPRESSURE: 3359000 8.47778 -117.024 266.063 -56.9977 -15.5858 -32.8873 48.9971 49.5717 -100.231 PRESSAVG: 3359000 -16.2833 -8.07864 -10.1279 -8.07866 -16.5539 10.1396 -10.1279 10.1396 33.9899 GPRESSAVG: 3359000 -16.4565 -8.5236 -10.3114 -7.56814 -16.5799 10.4874 -10.2528 9.73287 34.1585 TIMING: 3359000 CPU: 8791.39, 0.00257069/step Wall: 8791.39, 0.00257069/step, 4.7422 hours remaining, 208.289062 MB of memory in use. ENERGY: 3359000 610.5536 1788.9771 1736.1175 98.6117 -212696.2535 18250.8401 0.0000 0.0000 34647.2823 -155563.8713 300.4792 -190211.1536 -155464.7762 298.6955 -71.5520 -35.7798 561772.1893 0.3842 0.3740 PRESSURE: 3360000 169.748 -212.627 59.4923 -212.628 94.0089 -33.3028 59.4923 -33.3027 -182.538 GPRESSURE: 3360000 239.907 -258.398 -18.8602 -287.672 118.516 -46.9222 184.243 -51.541 -196.342 PRESSAVG: 3360000 -20.3031 -10.3791 -10.4048 -10.3792 30.2795 11.5227 -10.4048 11.5227 -7.90906 GPRESSAVG: 3360000 -20.1313 -10.0677 -10.7393 -10.1916 30.1481 11.3167 -9.92986 11.6343 -7.99033 TIMING: 3360000 CPU: 8793.97, 0.00258153/step Wall: 8793.97, 0.00258153/step, 4.76148 hours remaining, 208.289062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3360000 606.7731 1801.5513 1726.6687 100.2349 -212614.0339 18315.8891 0.0000 0.0000 34665.4823 -155397.4344 300.6370 -190062.9167 -155304.2431 299.4145 27.0731 54.0270 561225.5276 0.6891 0.6755 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3360000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3360000 WRITING COORDINATES TO RESTART FILE AT STEP 3360000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3360000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 8797.92 LDB: ============== END OF LOAD BALANCING =============== 8797.92 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8797.92 LDB: ============= START OF LOAD BALANCING ============== 8798.18 LDB: Largest compute 5839 load 0.024288 is 20.3% of average load 0.119637 LDB: Average compute 0.001355 is 1.1% of average load 0.119637 LDB: TIME 8798.18 LOAD: AVG 0.119637 MAX 0.161483 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.449 MB LDB: TIME 8798.18 LOAD: AVG 0.119637 MAX 0.161483 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.449 MB LDB: TIME 8798.18 LOAD: AVG 0.119637 MAX 0.161483 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.449 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8798.18 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8798.19 PRESSURE: 3361000 85.2403 2.2527 124.609 2.25311 285.96 -130.482 124.61 -130.482 -92.895 GPRESSURE: 3361000 89.8404 35.9582 167.995 11.7006 333.365 -133.633 124.038 -77.0571 -46.8873 PRESSAVG: 3361000 12.0185 8.59987 1.96187 8.59984 -7.60312 -15.868 1.96186 -15.868 -5.43724 GPRESSAVG: 3361000 11.969 8.97023 2.21204 8.05547 -7.39026 -16.3563 1.74694 -15.2944 -5.64832 TIMING: 3361000 CPU: 8796.59, 0.00261284/step Wall: 8796.59, 0.00261284/step, 4.81852 hours remaining, 210.289062 MB of memory in use. ENERGY: 3361000 595.1065 1735.6531 1717.3064 99.8133 -212749.5981 18418.2764 0.0000 0.0000 34726.8478 -155456.5946 301.1692 -190183.4424 -155351.9886 299.0663 92.7684 125.4394 560765.8267 -0.3406 -0.3565 PRESSURE: 3362000 51.7907 -74.22 -154.759 -74.2191 -48.501 -139.664 -154.76 -139.666 70.6368 GPRESSURE: 3362000 85.549 -94.3133 -194.238 -115.524 -13.6888 -90.2275 -103.855 -150.229 103.341 PRESSAVG: 3362000 17.0433 20.9069 12.3117 20.9069 4.51884 10.369 12.3117 10.369 -10.2662 GPRESSAVG: 3362000 16.9524 20.8432 12.5773 21.1298 4.46117 10.8185 12.2021 10.3185 -10.2995 TIMING: 3362000 CPU: 8799.17, 0.00258119/step Wall: 8799.17, 0.00258119/step, 4.75943 hours remaining, 210.355469 MB of memory in use. ENERGY: 3362000 574.6657 1766.4557 1728.0282 101.6684 -212343.3376 18061.0830 0.0000 0.0000 34622.1898 -155489.2469 300.2616 -190111.4367 -155396.2186 298.9598 24.6422 58.4003 559774.7660 3.7653 3.7047 PRESSURE: 3363000 -3.92232 55.6024 28.3302 55.6019 -19.2954 154.164 28.3303 154.165 137.617 GPRESSURE: 3363000 28.5265 91.9292 -27.1797 54.7543 -11.1081 180.646 52.5838 147.656 193.454 PRESSAVG: 3363000 29.5667 -9.63953 6.513 -9.63952 -35.9418 -1.08053 6.513 -1.08053 0.356158 GPRESSAVG: 3363000 29.8745 -9.59244 6.01568 -9.40385 -36.2497 -0.783718 6.53949 -1.50646 0.394533 TIMING: 3363000 CPU: 8801.74, 0.00256921/step Wall: 8801.74, 0.00256921/step, 4.73662 hours remaining, 210.425781 MB of memory in use. ENERGY: 3363000 591.0637 1771.4357 1711.6678 100.5974 -212561.1569 18306.6486 0.0000 0.0000 34436.2282 -155643.5155 298.6488 -190079.7437 -155547.9736 298.8406 38.1331 70.2908 561865.4381 -2.0063 -1.9935 PRESSURE: 3364000 -57.1613 -184.086 -59.6691 -184.085 -148.073 -59.6342 -59.6692 -59.6344 96.9232 GPRESSURE: 3364000 34.3889 -178.417 -34.8393 -113.959 -86.0383 -13.5899 -83.8141 -88.5013 46.5847 PRESSAVG: 3364000 -23.4888 18.0702 -28.6626 18.0702 -9.20869 -4.80004 -28.6626 -4.80008 23.9649 GPRESSAVG: 3364000 -23.7615 18.0129 -28.4817 17.8435 -8.99839 -4.90473 -28.544 -4.62489 24.0111 TIMING: 3364000 CPU: 8804.31, 0.00257266/step Wall: 8804.31, 0.00257266/step, 4.74226 hours remaining, 210.425781 MB of memory in use. ENERGY: 3364000 617.5608 1762.6691 1729.2022 83.0645 -212522.3390 18332.7199 0.0000 0.0000 34363.4153 -155633.7071 298.0174 -189997.1224 -155546.2594 298.8314 -36.1037 -1.6882 561685.2114 -2.9109 -2.9163 LDB: ============= START OF LOAD BALANCING ============== 8808.24 LDB: ============== END OF LOAD BALANCING =============== 8808.24 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8808.24 LDB: ============= START OF LOAD BALANCING ============== 8808.49 LDB: Largest compute 5839 load 0.024942 is 20.8% of average load 0.119712 LDB: Average compute 0.001352 is 1.1% of average load 0.119712 LDB: TIME 8808.5 LOAD: AVG 0.119712 MAX 0.162137 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.031 MB LDB: TIME 8808.5 LOAD: AVG 0.119712 MAX 0.162137 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.105 MB LDB: TIME 8808.5 LOAD: AVG 0.119712 MAX 0.162137 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.105 MB LDB: ============== END OF LOAD BALANCING =============== 8808.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8808.5 PRESSURE: 3365000 -21.8653 51.284 83.6556 51.2833 -158.735 11.2866 83.6539 11.2882 -9.98598 GPRESSURE: 3365000 -4.5651 17.5343 54.3511 39.3021 -135.743 -12.8213 112.114 8.49038 54.5334 PRESSAVG: 3365000 -28.8672 30.5923 -1.60572 30.5923 8.15423 -26.2222 -1.60574 -26.2222 12.6914 GPRESSAVG: 3365000 -29.0032 30.1755 -1.70918 30.7713 8.35408 -26.3746 -2.00309 -26.1686 12.8363 TIMING: 3365000 CPU: 8806.9, 0.00259061/step Wall: 8806.9, 0.00259061/step, 4.77464 hours remaining, 206.164062 MB of memory in use. ENERGY: 3365000 610.2747 1772.7453 1727.2233 94.1065 -212182.3516 18315.3818 0.0000 0.0000 34085.3229 -155577.2972 295.6056 -189662.6201 -155487.3894 298.6604 -63.5287 -28.5915 563521.9980 -2.6739 -2.6043 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3365000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3365000 WRITING COORDINATES TO RESTART FILE AT STEP 3365000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3365000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3366000 -114.873 23.253 40.1669 23.2534 -37.479 -60.616 40.1668 -60.6155 197.185 GPRESSURE: 3366000 -64.8646 88.1739 100.702 -53.8871 -24.9329 -79.9244 -94.0847 -36.1811 234.837 PRESSAVG: 3366000 11.2131 18.9 8.92385 18.9 -38.4428 -20.568 8.92388 -20.5681 1.65133 GPRESSAVG: 3366000 11.4442 18.9274 8.69035 18.5156 -38.4175 -20.6928 9.13654 -20.5208 1.67078 TIMING: 3366000 CPU: 8809.48, 0.00258483/step Wall: 8809.48, 0.00258483/step, 4.76326 hours remaining, 206.308594 MB of memory in use. ENERGY: 3366000 596.4861 1796.1556 1720.4809 103.6321 -212158.7133 18179.0088 0.0000 0.0000 34519.6602 -155243.2894 299.3724 -189762.9497 -155144.4592 299.3424 14.9444 48.3465 560530.4675 -8.5261 -8.4342 PRESSURE: 3367000 -39.849 112.925 -11.7608 112.925 -35.3754 -65.3185 -11.761 -65.318 -214.563 GPRESSURE: 3367000 -29.7141 87.1923 23.1068 136.446 21.6209 -103.976 -36.2268 -0.872841 -174.17 PRESSAVG: 3367000 -9.984 36.6842 -39.7604 36.6842 -15.5732 13.5974 -39.7605 13.5974 31.2697 GPRESSAVG: 3367000 -9.91574 36.151 -39.637 37.1798 -15.717 13.5486 -39.6732 13.3001 31.193 TIMING: 3367000 CPU: 8812.05, 0.00256483/step Wall: 8812.05, 0.00256483/step, 4.72569 hours remaining, 206.308594 MB of memory in use. ENERGY: 3367000 583.1846 1790.4561 1720.5997 95.1612 -212157.0580 18094.9661 0.0000 0.0000 34782.1472 -155090.5432 301.6488 -189872.6904 -154996.0186 299.2172 -96.5956 -60.7544 563837.9702 1.9041 1.8534 PRESSURE: 3368000 -186.833 -10.1963 -67.9528 -10.1965 54.1328 30.0938 -67.953 30.0929 -68.7816 GPRESSURE: 3368000 -176.651 33.7604 -129.258 -42.3257 87.8386 -7.22735 -84.3408 22.3481 -14.167 PRESSAVG: 3368000 31.7417 36.062 27.3311 36.062 -15.8957 21.0236 27.3311 21.0236 -21.5683 GPRESSAVG: 3368000 31.3034 36.6904 27.2903 36.0271 -15.9239 21.0285 26.9129 21.3962 -21.1782 TIMING: 3368000 CPU: 8814.62, 0.00257588/step Wall: 8814.62, 0.00257588/step, 4.74535 hours remaining, 206.308594 MB of memory in use. ENERGY: 3368000 617.6477 1810.1338 1724.0002 100.7041 -212362.1108 18200.9350 0.0000 0.0000 34492.0992 -155416.5908 299.1334 -189908.6900 -155319.2295 299.5579 -67.1606 -34.3265 560462.0221 -1.9074 -1.9329 LDB: ============= START OF LOAD BALANCING ============== 8818.55 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 8818.55 LDB: =============== DONE WITH MIGRATION ================ 8818.55 LDB: ============= START OF LOAD BALANCING ============== 8818.81 LDB: Largest compute 5839 load 0.023988 is 20.1% of average load 0.119608 LDB: Average compute 0.001351 is 1.1% of average load 0.119608 LDB: TIME 8818.81 LOAD: AVG 0.119608 MAX 0.162254 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.172 MB LDB: TIME 8818.81 LOAD: AVG 0.119608 MAX 0.162254 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.195 MB LDB: TIME 8818.81 LOAD: AVG 0.119608 MAX 0.162254 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.195 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8818.81 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8818.82 PRESSURE: 3369000 151.168 -53.7705 87.2074 -53.771 -208.657 -24.8442 87.2077 -24.845 98.5526 GPRESSURE: 3369000 102.419 -77.3981 45.4248 -11.084 -176.493 -36.849 58.6958 -1.73848 212.559 PRESSAVG: 3369000 -6.14479 4.13572 -26.8745 4.13569 -33.0052 -17.4281 -26.8745 -17.428 36.5074 GPRESSAVG: 3369000 -5.9152 4.232 -27.0734 3.81229 -33.0661 -17.2315 -26.7484 -17.475 36.4024 TIMING: 3369000 CPU: 8817.21, 0.00258171/step Wall: 8817.21, 0.00258171/step, 4.75537 hours remaining, 208.457031 MB of memory in use. ENERGY: 3369000 645.0945 1786.6181 1719.4694 110.5364 -212681.4417 18420.3310 0.0000 0.0000 34361.1361 -155638.2562 297.9976 -189999.3923 -155550.6620 298.6520 13.6879 46.1618 562653.4360 -0.8808 -0.8596 PRESSURE: 3370000 174.16 -54.6182 -26.1507 -54.6166 -282.593 47.7367 -26.1498 47.7366 -171.539 GPRESSURE: 3370000 176.45 -75.3061 7.18855 -44.8154 -240.811 30.1599 -15.6153 52.4229 -125.092 PRESSAVG: 3370000 -6.69656 23.9198 15.7504 23.9198 -22.4742 -9.98643 15.7503 -9.98645 21.9335 GPRESSAVG: 3370000 -6.51727 23.2533 15.911 24.2455 -22.3644 -9.76665 16.194 -9.5853 21.7037 TIMING: 3370000 CPU: 8819.78, 0.00257252/step Wall: 8819.78, 0.00257252/step, 4.73772 hours remaining, 208.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3370000 572.9879 1742.7432 1732.5395 99.4223 -212407.5682 18229.2943 0.0000 0.0000 34510.6143 -155519.9668 299.2939 -190030.5811 -155421.7280 298.3664 -93.3240 -63.1509 561856.5371 -2.4124 -2.3927 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3370000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3370000 WRITING COORDINATES TO RESTART FILE AT STEP 3370000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3370000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3371000 -319.409 57.9333 126.972 57.9335 -305.195 39.7727 126.973 39.7722 -261.655 GPRESSURE: 3371000 -249.517 82.9908 128.87 -0.352952 -275.353 37.3652 56.8972 30.8399 -254.324 PRESSAVG: 3371000 11.0792 2.96236 26.561 2.96238 2.67093 -17.1893 26.5611 -17.1893 10.0129 GPRESSAVG: 3371000 11.0278 3.67094 25.7848 1.98178 2.67542 -17.0625 26.8983 -17.3914 10.0588 TIMING: 3371000 CPU: 8822.42, 0.00264286/step Wall: 8822.42, 0.00264286/step, 4.86653 hours remaining, 208.730469 MB of memory in use. ENERGY: 3371000 624.2962 1744.2130 1732.6019 116.5225 -212208.8027 18036.5812 0.0000 0.0000 34338.1691 -155616.4188 297.7984 -189954.5878 -155521.8709 298.7181 -295.4198 -259.7310 562780.3816 7.9210 7.9207 PRESSURE: 3372000 -96.632 -76.8159 -49.9301 -76.8169 -50.6558 -46.6726 -49.9314 -46.6737 38.9146 GPRESSURE: 3372000 -40.2762 -91.9211 -72.8742 -116.54 0.526797 -98.5818 -96.2493 3.57148 39.9385 PRESSAVG: 3372000 -1.40813 -19.2434 -9.67859 -19.2435 4.17295 2.07008 -9.67863 2.07008 -15.2102 GPRESSAVG: 3372000 -1.34519 -19.9839 -9.07287 -18.6815 4.16961 2.2464 -10.1347 1.96143 -15.3639 TIMING: 3372000 CPU: 8824.99, 0.00257354/step Wall: 8824.99, 0.00257354/step, 4.73817 hours remaining, 208.730469 MB of memory in use. ENERGY: 3372000 607.2397 1774.9841 1718.5948 90.5397 -211951.9759 17982.6433 0.0000 0.0000 34354.8255 -155423.1488 297.9429 -189777.9743 -155333.2019 298.8227 -36.1244 0.0630 561080.4968 -4.1485 -4.1798 LDB: ============= START OF LOAD BALANCING ============== 8828.92 LDB: ============== END OF LOAD BALANCING =============== 8828.92 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8828.92 LDB: ============= START OF LOAD BALANCING ============== 8829.18 LDB: Largest compute 5839 load 0.024468 is 20.4% of average load 0.119669 LDB: Average compute 0.001352 is 1.1% of average load 0.119669 LDB: TIME 8829.18 LOAD: AVG 0.119669 MAX 0.161088 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.336 MB LDB: TIME 8829.18 LOAD: AVG 0.119669 MAX 0.161088 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.336 MB LDB: TIME 8829.19 LOAD: AVG 0.119669 MAX 0.161088 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.336 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8829.19 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8829.19 PRESSURE: 3373000 204.859 -90.1985 -91.3066 -90.1974 34.7964 70.6069 -91.3059 70.6056 92.2907 GPRESSURE: 3373000 222.566 -21.4937 -48.1582 -81.2785 94.8793 87.0333 -81.1487 39.3713 108.041 PRESSAVG: 3373000 -7.79603 -6.62029 4.22834 -6.6203 25.6321 0.250606 4.22834 0.25058 -29.6643 GPRESSAVG: 3373000 -8.10271 -6.49916 4.30524 -6.57828 25.7351 0.156627 4.23009 0.632896 -29.6643 TIMING: 3373000 CPU: 8827.58, 0.00258574/step Wall: 8827.58, 0.00258574/step, 4.75991 hours remaining, 207.187500 MB of memory in use. ENERGY: 3373000 637.7917 1787.3610 1747.0228 98.6408 -213090.6666 18588.1676 0.0000 0.0000 34264.9488 -155966.7338 297.1634 -190231.6826 -155867.3960 298.3590 110.6489 141.8288 562223.0596 -3.9427 -4.0107 PRESSURE: 3374000 207.733 52.6484 15.4539 52.6464 -171.537 187.375 15.4541 187.375 -120.091 GPRESSURE: 3374000 216.514 37.986 25.9377 -6.29831 -103.011 262.826 50.0939 157.557 -103.709 PRESSAVG: 3374000 -5.88698 -16.7101 23.659 -16.7102 7.44958 7.00118 23.6591 7.0012 -18.429 GPRESSAVG: 3374000 -5.84853 -16.8388 23.899 -16.9021 7.34371 6.47744 23.4968 6.88192 -18.3309 TIMING: 3374000 CPU: 8830.15, 0.00257226/step Wall: 8830.15, 0.00257226/step, 4.73439 hours remaining, 207.390625 MB of memory in use. ENERGY: 3374000 585.7144 1770.1760 1708.1335 92.0151 -212720.5424 18417.9886 0.0000 0.0000 34338.5034 -155808.0114 297.8013 -190146.5148 -155724.3176 297.8750 -27.9647 3.2645 561986.4583 -5.6221 -5.6119 PRESSURE: 3375000 145.307 32.4802 162.896 32.4803 34.9606 -160.685 162.896 -160.687 -28.9168 GPRESSURE: 3375000 228.901 71.1553 74.1497 -8.06794 38.2034 -137.153 172.492 -200.65 -15.2809 PRESSAVG: 3375000 -20.0825 9.2172 30.7268 9.21716 31.1308 -15.2683 30.7268 -15.2683 -13.8468 GPRESSAVG: 3375000 -20.0628 9.24156 30.1046 9.3467 30.9422 -14.8801 30.9272 -15.2237 -13.7688 TIMING: 3375000 CPU: 8832.72, 0.00257189/step Wall: 8832.72, 0.00257189/step, 4.733 hours remaining, 207.390625 MB of memory in use. ENERGY: 3375000 605.5542 1698.5510 1724.4698 86.3296 -212557.1738 18421.2785 0.0000 0.0000 34391.9983 -155628.9925 298.2652 -190020.9907 -155534.4306 298.3794 50.4504 83.9412 562083.3667 -0.9328 -0.9632 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3375000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3375000 WRITING COORDINATES TO RESTART FILE AT STEP 3375000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3375000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3376000 -120.78 -143.091 124.701 -143.091 0.390164 -76.7682 124.702 -76.7694 -252.46 GPRESSURE: 3376000 -63.1969 -143.298 108.908 -47.7649 -10.2613 -102.723 163.206 -51.0611 -197.132 PRESSAVG: 3376000 -26.0658 -8.1399 24.7142 -8.13989 10.1096 -12.8996 24.7142 -12.8996 19.1223 GPRESSAVG: 3376000 -26.3309 -8.4451 25.4504 -8.119 10.3485 -13.1163 24.4136 -12.7687 19.1654 TIMING: 3376000 CPU: 8835.31, 0.00258372/step Wall: 8835.31, 0.00258372/step, 4.75404 hours remaining, 207.390625 MB of memory in use. ENERGY: 3376000 585.0457 1746.3620 1735.2345 103.8247 -212479.2274 18317.6058 0.0000 0.0000 34377.6078 -155613.5469 298.1404 -189991.1547 -155517.1271 298.7950 -124.2835 -90.1967 563492.5495 1.0554 1.0610 LDB: ============= START OF LOAD BALANCING ============== 8839.23 LDB: ============== END OF LOAD BALANCING =============== 8839.23 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8839.23 LDB: ============= START OF LOAD BALANCING ============== 8839.49 LDB: Largest compute 5839 load 0.024158 is 20.2% of average load 0.119639 LDB: Average compute 0.001356 is 1.1% of average load 0.119639 LDB: TIME 8839.5 LOAD: AVG 0.119639 MAX 0.161587 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.5 MB LDB: TIME 8839.5 LOAD: AVG 0.119639 MAX 0.161587 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.703 MB LDB: TIME 8839.5 LOAD: AVG 0.119639 MAX 0.161587 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.703 MB LDB: ============== END OF LOAD BALANCING =============== 8839.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8839.5 PRESSURE: 3377000 -115.274 -3.84445 -106.42 -3.8465 -44.6684 168.174 -106.42 168.175 16.2986 GPRESSURE: 3377000 -79.5453 -67.2245 11.7965 0.917489 14.0024 183.417 -178.192 148.368 13.0892 PRESSAVG: 3377000 -6.94859 4.12072 -27.3072 4.12071 26.3405 -1.60266 -27.3072 -1.60262 -8.11848 GPRESSAVG: 3377000 -6.78379 4.47592 -27.0507 3.74216 26.1705 -1.67336 -27.4262 -1.42661 -8.37951 TIMING: 3377000 CPU: 8837.89, 0.00258534/step Wall: 8837.89, 0.00258534/step, 4.75631 hours remaining, 208.781250 MB of memory in use. ENERGY: 3377000 573.6255 1757.1753 1697.8025 102.1258 -212046.8099 18101.8155 0.0000 0.0000 34556.0982 -155258.1670 299.6884 -189814.2653 -155163.7097 299.3145 -47.8814 -17.4845 560767.3322 3.7578 3.6691 PRESSURE: 3378000 -187.087 -53.1187 10.2949 -53.1186 87.9861 106.919 10.2957 106.92 -86.0741 GPRESSURE: 3378000 -160.729 -59.4429 -49.8198 -59.8964 115.163 96.9071 62.1499 172.098 -36.1704 PRESSAVG: 3378000 21.0365 -1.04881 -18.6964 -1.04882 4.36011 19.1528 -18.6964 19.1527 -7.06162 GPRESSAVG: 3378000 21.0184 -1.47021 -19.5548 -0.733954 4.53186 19.0773 -18.2746 18.8971 -7.20781 TIMING: 3378000 CPU: 8840.47, 0.00257719/step Wall: 8840.47, 0.00257719/step, 4.74059 hours remaining, 209.390625 MB of memory in use. ENERGY: 3378000 614.2884 1747.9258 1696.7241 105.2220 -212553.6194 18198.8874 0.0000 0.0000 34673.6577 -155516.9140 300.7079 -190190.5717 -155430.6404 299.5419 -61.7250 -27.2455 560845.5632 6.1116 6.1141 PRESSURE: 3379000 -45.3965 -251.06 213.466 -251.059 -165.651 -83.7597 213.465 -83.7598 59.9836 GPRESSURE: 3379000 32.509 -252.24 194.948 -267.388 -167.11 -128.232 180.197 -50.4175 97.2947 PRESSAVG: 3379000 21.3319 -10.19 7.76031 -10.19 1.93975 -5.02369 7.76028 -5.02364 -20.3638 GPRESSAVG: 3379000 21.4981 -10.2576 8.21915 -9.55344 1.91108 -4.85372 7.1416 -5.06263 -20.5243 TIMING: 3379000 CPU: 8843.04, 0.0025723/step Wall: 8843.04, 0.0025723/step, 4.73089 hours remaining, 209.390625 MB of memory in use. ENERGY: 3379000 584.2058 1801.4596 1718.2025 107.4912 -212127.4791 18018.1915 0.0000 0.0000 34569.9154 -155328.0130 299.8082 -189897.9285 -155225.0099 299.6983 -50.3545 -12.4355 560306.1206 0.9693 0.9617 PRESSURE: 3380000 94.6914 8.57804 43.3744 8.57693 103.441 -53.7522 43.3737 -53.7508 -54.6628 GPRESSURE: 3380000 166.77 -27.7406 10.3092 44.9301 114.176 -105.186 61.4896 20.3709 -37.0083 PRESSAVG: 3380000 -3.67055 16.3437 19.3345 16.3437 7.44752 2.97273 19.3345 2.97277 -8.43631 GPRESSAVG: 3380000 -3.89244 16.8959 19.1785 15.6656 7.35988 3.06187 19.7911 3.09626 -8.10052 TIMING: 3380000 CPU: 8845.62, 0.00257223/step Wall: 8845.62, 0.00257223/step, 4.73005 hours remaining, 209.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3380000 572.9322 1810.6605 1743.7809 114.7911 -212675.5291 18571.1833 0.0000 0.0000 34523.9320 -155338.2489 299.4094 -189862.1809 -155251.1430 299.2110 47.8232 81.3125 562785.7792 -1.5531 -1.5444 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3380000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3380000 WRITING COORDINATES TO RESTART FILE AT STEP 3380000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3380000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 8849.56 LDB: ============== END OF LOAD BALANCING =============== 8849.56 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8849.56 LDB: ============= START OF LOAD BALANCING ============== 8849.82 LDB: Largest compute 5840 load 0.023656 is 19.8% of average load 0.119643 LDB: Average compute 0.001351 is 1.1% of average load 0.119643 LDB: TIME 8849.82 LOAD: AVG 0.119643 MAX 0.161711 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.559 MB LDB: TIME 8849.82 LOAD: AVG 0.119643 MAX 0.161711 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.801 MB LDB: TIME 8849.82 LOAD: AVG 0.119643 MAX 0.161711 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.801 MB LDB: ============== END OF LOAD BALANCING =============== 8849.83 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 8849.83 Info: useSync: 0 useProxySync: 0 PRESSURE: 3381000 -64.8066 -82.6152 -115.504 -82.6147 209.005 201.269 -115.503 201.269 89.5341 GPRESSURE: 3381000 -41.2672 -127.241 -129.212 -49.564 217.531 118.466 -119.389 199.19 152.879 PRESSAVG: 3381000 -29.6016 35.5837 -4.00082 35.5837 51.9795 -20.8642 -4.0008 -20.8642 -15.2925 GPRESSAVG: 3381000 -29.5038 35.4048 -3.79236 35.7938 51.7668 -21.0597 -4.58568 -20.8168 -15.2734 TIMING: 3381000 CPU: 8848.23, 0.00261213/step Wall: 8848.23, 0.00261213/step, 4.80269 hours remaining, 208.457031 MB of memory in use. ENERGY: 3381000 607.9309 1775.1069 1709.7235 110.6992 -212594.9959 18334.6935 0.0000 0.0000 34604.8853 -155451.9566 300.1115 -190056.8420 -155357.9746 299.2185 77.9107 109.7144 562130.9944 2.3618 2.3299 PRESSURE: 3382000 -149.207 -10.8273 -44.591 -10.8272 -55.202 -32.1715 -44.5902 -32.1721 -132.028 GPRESSURE: 3382000 -140.434 -78.9988 40.2846 29.4567 -33.5542 -22.5214 -90.6519 -54.6239 -61.0537 PRESSAVG: 3382000 -23.1358 -26.7805 -5.54352 -26.7805 1.97934 -15.7743 -5.54353 -15.7743 36.2841 GPRESSAVG: 3382000 -23.1091 -27.0576 -5.54557 -26.5368 1.73844 -15.1494 -5.2987 -15.9436 36.4086 TIMING: 3382000 CPU: 8850.8, 0.00257078/step Wall: 8850.8, 0.00257078/step, 4.72595 hours remaining, 208.707031 MB of memory in use. ENERGY: 3382000 611.0621 1839.0506 1721.6654 112.0788 -212227.2548 18090.3881 0.0000 0.0000 34348.6730 -155504.3369 297.8895 -189853.0099 -155414.9317 299.1210 -112.1459 -78.3472 563532.1571 5.0426 5.0126 PRESSURE: 3383000 137.001 -1.23227 41.5713 -1.23154 -235.918 49.3937 41.5717 49.393 30.3797 GPRESSURE: 3383000 181.145 -49.7606 -2.6367 83.6999 -162.45 6.31334 69.6352 41.9949 16.0509 PRESSAVG: 3383000 -8.56334 -17.7614 -12.7408 -17.7614 -9.03891 -0.746104 -12.7408 -0.746132 22.1329 GPRESSAVG: 3383000 -8.93763 -18.0742 -13.047 -17.9064 -8.8584 -1.32248 -12.4434 -0.759713 22.2924 TIMING: 3383000 CPU: 8853.37, 0.00257531/step Wall: 8853.37, 0.00257531/step, 4.73356 hours remaining, 208.726562 MB of memory in use. ENERGY: 3383000 612.4902 1833.8614 1720.1739 104.9435 -212241.7491 18290.4570 0.0000 0.0000 34513.0897 -155166.7335 299.3154 -189679.8231 -155070.8776 299.2961 -22.8457 11.5820 562927.2865 1.5102 1.4988 PRESSURE: 3384000 -11.479 86.2931 0.735489 86.293 3.35105 -7.24385 0.735213 -7.24394 171.549 GPRESSURE: 3384000 17.7827 78.1848 0.821883 111.312 39.3576 82.8566 40.6026 -74.7388 213.637 PRESSAVG: 3384000 -22.9425 15.8054 -11.6441 15.8054 33.8807 23.5326 -11.6441 23.5326 0.64482 GPRESSAVG: 3384000 -22.9601 16.4546 -11.7591 15.5269 33.9246 23.8891 -12.0495 23.2479 0.664453 TIMING: 3384000 CPU: 8855.94, 0.00256936/step Wall: 8855.94, 0.00256936/step, 4.72191 hours remaining, 208.726562 MB of memory in use. ENERGY: 3384000 609.0346 1802.9722 1732.2094 100.8297 -212205.5290 18311.4241 0.0000 0.0000 34461.6285 -155187.4305 298.8691 -189649.0590 -155094.5240 300.0060 54.4737 90.2590 562277.4588 3.8610 3.8763 LDB: ============= START OF LOAD BALANCING ============== 8859.87 LDB: ============== END OF LOAD BALANCING =============== 8859.87 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8859.87 LDB: ============= START OF LOAD BALANCING ============== 8860.13 LDB: Largest compute 5840 load 0.023195 is 19.4% of average load 0.119592 LDB: Average compute 0.001342 is 1.1% of average load 0.119592 LDB: TIME 8860.13 LOAD: AVG 0.119592 MAX 0.161507 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.473 MB LDB: TIME 8860.13 LOAD: AVG 0.119592 MAX 0.161507 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.473 MB LDB: TIME 8860.13 LOAD: AVG 0.119592 MAX 0.161507 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.473 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8860.13 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8860.14 PRESSURE: 3385000 -205.1 -21.5346 -89.9762 -21.5346 -99.2657 99.8334 -89.9758 99.8352 32.5 GPRESSURE: 3385000 -204.837 -40.0192 -90.7144 -34.2118 -48.4414 133.263 -151.498 46.4694 76.3436 PRESSAVG: 3385000 -12.6869 -23.1653 10.7709 -23.1653 -9.99234 1.01227 10.7709 1.01226 38.6809 GPRESSAVG: 3385000 -12.3512 -23.0577 10.8586 -22.802 -10.1034 0.808097 11.0781 0.718306 38.5528 TIMING: 3385000 CPU: 8858.52, 0.00257895/step Wall: 8858.52, 0.00257895/step, 4.73883 hours remaining, 206.121094 MB of memory in use. ENERGY: 3385000 607.6122 1845.5531 1732.2031 95.1994 -212531.8309 18193.9308 0.0000 0.0000 34592.5544 -155464.7779 300.0046 -190057.3322 -155368.1548 299.6300 -90.6220 -58.9784 560130.5391 5.3339 5.3661 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3385000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3385000 WRITING COORDINATES TO RESTART FILE AT STEP 3385000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3385000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3386000 14.5219 4.57478 -96.7333 4.5749 -90.8528 -41.2725 -96.7337 -41.2717 53.1155 GPRESSURE: 3386000 16.4898 43.0523 -151.487 -6.5623 -38.9628 -69.9677 -14.2941 -83.833 103.686 PRESSAVG: 3386000 19.7681 2.33289 -36.8123 2.33289 26.5942 1.82767 -36.8123 1.82764 -30.7381 GPRESSAVG: 3386000 19.4542 2.34213 -36.7262 2.10167 26.8135 1.52232 -37.3407 2.21058 -30.7257 TIMING: 3386000 CPU: 8861.16, 0.00264055/step Wall: 8861.16, 0.00264055/step, 4.85127 hours remaining, 206.121094 MB of memory in use. ENERGY: 3386000 618.2923 1785.6156 1711.1027 99.8719 -212591.1268 18330.1361 0.0000 0.0000 34527.3857 -155518.7225 299.4394 -190046.1081 -155426.0720 298.9728 -7.7385 27.0711 561918.8837 5.2081 5.1807 PRESSURE: 3387000 -82.395 211.697 -80.8215 211.697 -158.064 -50.9509 -80.8228 -50.9522 -3.96704 GPRESSURE: 3387000 -38.3111 219.169 -67.9486 159.194 -170.279 -34.979 12.0418 -87.1401 52.7653 PRESSAVG: 3387000 16.0567 -2.5582 -14.951 -2.55821 -0.857817 31.241 -14.951 31.241 -22.6446 GPRESSAVG: 3387000 15.8687 -3.349 -15.267 -2.24897 -0.619508 31.8184 -14.3909 30.9538 -22.6437 TIMING: 3387000 CPU: 8863.74, 0.00257258/step Wall: 8863.74, 0.00257258/step, 4.72568 hours remaining, 206.121094 MB of memory in use. ENERGY: 3387000 594.1305 1761.5844 1753.1530 95.6739 -212342.8014 18082.0835 0.0000 0.0000 34232.3725 -155823.8035 296.8809 -190056.1759 -155732.7758 298.6744 -81.4755 -51.9416 559281.6143 -2.4819 -2.4648 PRESSURE: 3388000 51.5103 -146.804 110.166 -146.804 6.36758 -78.5137 110.167 -78.5146 -17.7507 GPRESSURE: 3388000 59.4499 -198.545 126.808 -154.539 109.561 -97.2848 87.2922 -76.8797 -29.506 PRESSAVG: 3388000 -39.617 -14.0403 10.8092 -14.0403 23.3951 -22.3493 10.8092 -22.3494 42.5902 GPRESSAVG: 3388000 -39.2872 -13.7419 10.9582 -13.9016 23.2533 -22.7599 10.4991 -21.5588 42.5212 TIMING: 3388000 CPU: 8866.31, 0.00257405/step Wall: 8866.31, 0.00257405/step, 4.72767 hours remaining, 206.121094 MB of memory in use. ENERGY: 3388000 668.0993 1715.3580 1728.7655 99.5984 -213196.9605 18580.5427 0.0000 0.0000 34495.5859 -155909.0106 299.1636 -190404.5965 -155812.0349 297.9499 13.3757 46.5017 560956.7567 8.7895 8.8291 LDB: ============= START OF LOAD BALANCING ============== 8870.23 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 8870.23 LDB: =============== DONE WITH MIGRATION ================ 8870.24 LDB: ============= START OF LOAD BALANCING ============== 8870.49 LDB: Largest compute 5839 load 0.023149 is 19.4% of average load 0.119583 LDB: Average compute 0.001345 is 1.1% of average load 0.119583 LDB: TIME 8870.5 LOAD: AVG 0.119583 MAX 0.161217 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.211 MB LDB: TIME 8870.5 LOAD: AVG 0.119583 MAX 0.161217 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.414 MB LDB: TIME 8870.5 LOAD: AVG 0.119583 MAX 0.161217 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.414 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8870.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8870.5 PRESSURE: 3389000 -135.357 42.3115 -203.773 42.3126 -246.624 83.2903 -203.772 83.2914 -328.986 GPRESSURE: 3389000 -120.279 122.515 -173.864 66.2027 -216.677 80.8883 -152.739 83.3299 -281.655 PRESSAVG: 3389000 -9.32434 -7.68546 6.75637 -7.68545 12.6139 -22.9473 6.75636 -22.9472 1.81345 GPRESSAVG: 3389000 -9.59495 -7.74423 7.29754 -7.80196 12.7436 -22.6909 6.80401 -23.0344 1.96095 TIMING: 3389000 CPU: 8868.89, 0.00258248/step Wall: 8868.89, 0.00258248/step, 4.74244 hours remaining, 208.210938 MB of memory in use. ENERGY: 3389000 615.8630 1776.2065 1726.2064 102.6382 -212304.8912 17962.2136 0.0000 0.0000 34748.4329 -155373.3306 301.3564 -190121.7635 -155281.9310 298.4640 -236.9891 -206.2035 561008.9740 1.7010 1.7032 PRESSURE: 3390000 -101.791 -15.9256 -157.147 -15.9256 -28.1051 36.9097 -157.148 36.9099 -0.147992 GPRESSURE: 3390000 -52.6013 -15.3763 -166.875 -45.823 -9.00127 44.3086 -62.752 44.941 20.7971 PRESSAVG: 3390000 -29.8389 13.7624 10.0531 13.7624 -13.7128 -16.5478 10.0531 -16.5478 45.4657 GPRESSAVG: 3390000 -29.9111 13.7627 9.75478 13.5681 -13.8244 -16.0511 10.188 -17.0386 45.6317 TIMING: 3390000 CPU: 8871.47, 0.00257429/step Wall: 8871.47, 0.00257429/step, 4.72669 hours remaining, 208.488281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3390000 583.0685 1743.8676 1723.3164 104.8812 -212543.3401 18279.0615 0.0000 0.0000 34719.6152 -155389.5297 301.1065 -190109.1449 -155296.9102 299.0386 -43.3479 -13.6018 561743.0792 0.6380 0.6321 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3390000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3390000 WRITING COORDINATES TO RESTART FILE AT STEP 3390000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3390000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3391000 -112.486 133.955 51.9856 133.957 35.5751 231.868 51.9855 231.868 83.5654 GPRESSURE: 3391000 -50.4377 121.646 91.3706 109.932 60.2965 201.319 38.8052 247.728 77.0277 PRESSAVG: 3391000 -28.3132 -4.98117 -8.65333 -4.98115 41.9615 3.41614 -8.65339 3.41615 -3.00396 GPRESSAVG: 3391000 -28.1858 -4.62933 -8.5884 -5.16235 41.738 2.82437 -8.76236 3.51403 -3.10507 TIMING: 3391000 CPU: 8874.06, 0.00259045/step Wall: 8874.06, 0.00259045/step, 4.75564 hours remaining, 208.613281 MB of memory in use. ENERGY: 3391000 582.3233 1789.9404 1742.3441 91.6645 -212566.3030 18369.4518 0.0000 0.0000 34395.3237 -155595.2553 298.2941 -189990.5789 -155503.9922 298.7431 2.2181 28.9622 561025.0505 3.5481 3.4824 PRESSURE: 3392000 223.337 -66.4009 111.589 -66.3997 186.481 -180.401 111.588 -180.401 298.69 GPRESSURE: 3392000 255.507 -45.8903 180.757 -8.20769 206.285 -231.419 61.3552 -160.541 341.577 PRESSAVG: 3392000 -19.5607 -7.09201 -16.7275 -7.092 -18.5779 -19.563 -16.7274 -19.563 22.9384 GPRESSAVG: 3392000 -19.6067 -7.48187 -17.1661 -6.81068 -18.4718 -19.5539 -16.7932 -19.164 22.8302 TIMING: 3392000 CPU: 8876.62, 0.00256788/step Wall: 8876.62, 0.00256788/step, 4.71348 hours remaining, 208.832031 MB of memory in use. ENERGY: 3392000 590.2095 1803.6678 1725.3447 94.6524 -212620.8831 18618.9213 0.0000 0.0000 34438.5588 -155349.5286 298.6690 -189788.0874 -155249.8206 299.0615 236.1694 267.7897 560052.3687 -5.0667 -5.0828 LDB: ============= START OF LOAD BALANCING ============== 8880.55 LDB: ============== END OF LOAD BALANCING =============== 8880.55 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8880.55 LDB: ============= START OF LOAD BALANCING ============== 8880.81 LDB: Largest compute 5840 load 0.022616 is 18.9% of average load 0.119715 LDB: Average compute 0.001343 is 1.1% of average load 0.119715 LDB: TIME 8880.81 LOAD: AVG 0.119715 MAX 0.159156 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 210.672 MB LDB: TIME 8880.81 LOAD: AVG 0.119715 MAX 0.159156 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.875 MB LDB: TIME 8880.81 LOAD: AVG 0.119715 MAX 0.159156 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.875 MB LDB: ============== END OF LOAD BALANCING =============== 8880.81 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8880.82 PRESSURE: 3393000 -64.6478 -7.97141 -9.17799 -7.97153 -50.1224 -42.0701 -9.17873 -42.0697 350.057 GPRESSURE: 3393000 -33.0571 16.2355 -17.4389 -75.2353 4.06767 -93.0365 -55.4491 -25.6891 363.287 PRESSAVG: 3393000 11.2694 7.98907 6.84123 7.98903 2.57566 9.40635 6.84124 9.40633 -3.81866 GPRESSAVG: 3393000 11.2356 7.96437 6.83019 7.72636 2.80242 9.86588 7.04733 9.16404 -3.89233 TIMING: 3393000 CPU: 8879.21, 0.00258478/step Wall: 8879.21, 0.00258478/step, 4.74378 hours remaining, 207.953125 MB of memory in use. ENERGY: 3393000 607.8615 1834.4009 1726.1820 97.7784 -212237.5476 18174.5611 0.0000 0.0000 34534.5570 -155262.2068 299.5016 -189796.7638 -155174.4944 299.6289 78.4288 111.4326 561425.0264 3.3421 3.3819 PRESSURE: 3394000 -365.515 -9.25644 10.7177 -9.25595 -97.5797 50.9527 10.7177 50.9533 97.4194 GPRESSURE: 3394000 -325.594 -69.3335 124.995 -53.8861 -83.0536 38.1001 -82.4949 95.2483 140.874 PRESSAVG: 3394000 -3.82334 9.13722 32.3724 9.13721 -11.4289 2.47399 32.3724 2.47395 18.3297 GPRESSAVG: 3394000 -3.68909 9.27212 32.3529 9.14361 -11.6185 2.01058 32.3371 2.43705 18.3531 TIMING: 3394000 CPU: 8881.78, 0.00256607/step Wall: 8881.78, 0.00256607/step, 4.70873 hours remaining, 208.156250 MB of memory in use. ENERGY: 3394000 600.6363 1825.6392 1705.4148 110.5166 -212051.3339 17922.6803 0.0000 0.0000 34667.6159 -155218.8308 300.6555 -189886.4466 -155124.1504 299.4144 -121.8916 -89.2581 560052.5874 1.0258 1.0152 PRESSURE: 3395000 -73.1947 -50.3462 -66.5716 -50.3467 -33.44 39.9638 -66.5714 39.964 112.892 GPRESSURE: 3395000 -18.7266 -0.318946 -17.5803 -94.214 -15.8936 -2.03814 30.7915 37.4984 126.802 PRESSAVG: 3395000 -36.1135 34.7946 13.6088 34.7946 29.1534 55.1511 13.6088 55.1511 20.7331 GPRESSAVG: 3395000 -36.3831 34.8905 13.6357 34.776 29.3499 55.2745 13.8459 55.3524 20.7108 TIMING: 3395000 CPU: 8884.35, 0.00257206/step Wall: 8884.35, 0.00257206/step, 4.71902 hours remaining, 208.359375 MB of memory in use. ENERGY: 3395000 620.1367 1766.7649 1749.9704 104.7163 -212794.5219 18361.8917 0.0000 0.0000 34350.3623 -155840.6796 297.9042 -190191.0419 -155753.1852 298.4725 2.0858 30.7272 561238.8433 4.5910 4.5592 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3395000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3395000 WRITING COORDINATES TO RESTART FILE AT STEP 3395000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3395000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3396000 -98.9367 159.123 -36.0692 159.122 -79.5045 -38.6749 -36.068 -38.6742 -58.6768 GPRESSURE: 3396000 -90.751 181.463 -56.0133 167.661 -60.2868 22.7371 -16.2393 -58.0992 19.4805 PRESSAVG: 3396000 -20.14 10.3718 0.312848 10.3718 19.394 -23.4659 0.312853 -23.4659 15.8121 GPRESSAVG: 3396000 -20.2163 10.6675 0.406006 10.1412 19.4162 -23.2985 0.577136 -23.6282 15.8803 TIMING: 3396000 CPU: 8886.94, 0.0025901/step Wall: 8886.94, 0.0025901/step, 4.7514 hours remaining, 208.359375 MB of memory in use. ENERGY: 3396000 587.6506 1767.0242 1722.2652 93.8753 -212739.9795 18296.3784 0.0000 0.0000 34553.4567 -155719.3292 299.6655 -190272.7859 -155627.3252 298.3998 -79.0393 -43.8524 560728.9450 5.0220 5.0267 LDB: ============= START OF LOAD BALANCING ============== 8890.86 LDB: ============== END OF LOAD BALANCING =============== 8890.86 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8890.86 LDB: ============= START OF LOAD BALANCING ============== 8891.12 LDB: Largest compute 5840 load 0.022286 is 18.6% of average load 0.119610 LDB: Average compute 0.001343 is 1.1% of average load 0.119610 LDB: TIME 8891.13 LOAD: AVG 0.11961 MAX 0.161903 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.918 MB LDB: TIME 8891.13 LOAD: AVG 0.11961 MAX 0.161903 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.922 MB LDB: TIME 8891.13 LOAD: AVG 0.11961 MAX 0.161903 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.922 MB LDB: ============== END OF LOAD BALANCING =============== 8891.13 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8891.13 PRESSURE: 3397000 -335.268 182.807 90.0599 182.807 39.582 12.1838 90.0607 12.1836 -120.903 GPRESSURE: 3397000 -243.374 216.563 135.776 146.141 63.4588 18.8385 59.1786 28.8356 -133.657 PRESSAVG: 3397000 -18.8666 14.2402 -3.0856 14.2402 11.5284 1.30836 -3.08557 1.30834 10.2406 GPRESSAVG: 3397000 -18.9196 14.0585 -2.7432 14.5026 11.3124 1.21172 -3.00417 1.20796 10.3681 TIMING: 3397000 CPU: 8889.53, 0.0025896/step Wall: 8889.53, 0.0025896/step, 4.74975 hours remaining, 208.511719 MB of memory in use. ENERGY: 3397000 582.1255 1787.2273 1727.7463 101.9939 -212128.5709 18063.8812 0.0000 0.0000 34152.8640 -155712.7328 296.1913 -189865.5967 -155619.7069 298.2490 -138.8630 -104.5239 561197.8193 0.9675 0.9203 PRESSURE: 3398000 -0.291982 -70.3844 -99.7331 -70.3845 55.7728 -51.7482 -99.7341 -51.7471 -62.5223 GPRESSURE: 3398000 -4.78656 -16.2139 -27.3222 -118.445 126.816 15.3013 -147.007 -96.9386 -26.3104 PRESSAVG: 3398000 -51.5813 -15.0891 -10.2461 -15.0891 31.0273 9.93792 -10.2461 9.93793 41.266 GPRESSAVG: 3398000 -51.466 -15.1401 -10.4701 -15.2448 31.2554 10.1579 -10.692 9.97561 41.2682 TIMING: 3398000 CPU: 8892.1, 0.00256961/step Wall: 8892.1, 0.00256961/step, 4.71239 hours remaining, 208.582031 MB of memory in use. ENERGY: 3398000 607.3645 1698.1720 1748.6345 106.6991 -212092.4037 18033.9175 0.0000 0.0000 34361.5025 -155536.1138 298.0008 -189897.6163 -155433.6483 298.1195 -2.3472 31.9063 560850.2995 6.9040 7.0192 PRESSURE: 3399000 -44.0513 -94.5739 -13.7878 -94.5732 -53.8668 -2.16381 -13.7879 -2.16471 -100.291 GPRESSURE: 3399000 -19.7645 -180.653 87.3819 -166.168 6.51392 -78.2285 -29.228 26.1425 -79.8601 PRESSAVG: 3399000 -34.9983 -2.96396 2.49913 -2.96397 8.33144 -11.9571 2.49912 -11.9571 41.8969 GPRESSAVG: 3399000 -35.111 -2.76789 3.07117 -2.58866 8.0709 -12.3044 2.3082 -11.7696 42.0672 TIMING: 3399000 CPU: 8894.68, 0.00258068/step Wall: 8894.68, 0.00258068/step, 4.73195 hours remaining, 208.582031 MB of memory in use. ENERGY: 3399000 568.4559 1833.4246 1718.2632 87.4379 -212271.8397 18102.7100 0.0000 0.0000 34284.6740 -155676.8742 297.3345 -189961.5482 -155586.9320 298.9451 -66.0698 -31.0369 560933.4302 5.0767 5.0091 PRESSURE: 3400000 -152.457 3.47809 36.2799 3.47948 -137.568 -9.48944 36.2794 -9.48913 -119.286 GPRESSURE: 3400000 -137.633 8.35242 55.1255 100.898 -135.995 -56.3084 11.4533 57.9774 -34.1831 PRESSAVG: 3400000 42.1348 -15.5271 -20.1334 -15.5271 -35.6568 -5.6795 -20.1334 -5.6795 -0.130553 GPRESSAVG: 3400000 42.1572 -15.247 -20.6483 -15.7778 -35.6463 -5.57742 -19.4144 -5.76877 -0.125064 TIMING: 3400000 CPU: 8897.26, 0.00257865/step Wall: 8897.26, 0.00257865/step, 4.72753 hours remaining, 208.582031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3400000 584.8357 1761.0314 1742.3007 106.0612 -212091.3533 17758.2395 0.0000 0.0000 34634.6718 -155504.2129 300.3698 -190138.8847 -155409.3365 298.8452 -136.4369 -102.6036 560548.8135 2.1158 2.1286 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3400000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3400000 WRITING COORDINATES TO RESTART FILE AT STEP 3400000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3400000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 8901.31 LDB: ============== END OF LOAD BALANCING =============== 8901.31 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8901.31 LDB: ============= START OF LOAD BALANCING ============== 8901.57 LDB: Largest compute 5840 load 0.022796 is 19.1% of average load 0.119618 LDB: Average compute 0.001338 is 1.1% of average load 0.119618 LDB: TIME 8901.57 LOAD: AVG 0.119618 MAX 0.159836 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.055 MB LDB: TIME 8901.57 LOAD: AVG 0.119618 MAX 0.159836 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.258 MB LDB: TIME 8901.57 LOAD: AVG 0.119618 MAX 0.159836 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.258 MB LDB: ============== END OF LOAD BALANCING =============== 8901.58 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8901.58 PRESSURE: 3401000 71.9955 -31.1869 43.3663 -31.1868 -258.865 -2.17401 43.3672 -2.17407 -33.3913 GPRESSURE: 3401000 163.856 -81.4899 52.5206 -81.3269 -223.407 28.8725 111.314 38.7595 -52.1934 PRESSAVG: 3401000 -4.35592 -8.31515 -0.485281 -8.31514 19.4938 18.3887 -0.4853 18.3887 -11.9014 GPRESSAVG: 3401000 -4.40692 -8.67777 0.133584 -8.24574 19.2198 18.2775 -1.03167 18.2121 -11.7521 TIMING: 3401000 CPU: 8899.97, 0.00271798/step Wall: 8899.97, 0.00271798/step, 4.98222 hours remaining, 208.156250 MB of memory in use. ENERGY: 3401000 618.1085 1766.8678 1724.5817 110.7310 -212248.7944 18132.6761 0.0000 0.0000 34563.9667 -155331.8626 299.7566 -189895.8294 -155230.1407 299.2454 -73.4202 -37.2484 560940.0377 1.0788 1.0203 PRESSURE: 3402000 -1.70003 -73.8332 -66.3681 -73.8338 233.068 -61.9343 -66.3681 -61.9338 154.961 GPRESSURE: 3402000 -36.0217 -67.444 -72.7685 -28.1774 316.564 -79.8379 -59.3271 -30.8111 196.408 PRESSAVG: 3402000 31.6826 7.54511 -10.0858 7.54508 -25.1105 7.19801 -10.0858 7.19807 9.48514 GPRESSAVG: 3402000 31.8005 7.79047 -10.7801 7.45612 -24.8576 7.61595 -9.62334 7.14834 9.34453 TIMING: 3402000 CPU: 8902.56, 0.00258715/step Wall: 8902.56, 0.00258715/step, 4.74167 hours remaining, 208.359375 MB of memory in use. ENERGY: 3402000 594.5158 1796.9128 1720.1898 102.3783 -212712.2288 18494.3810 0.0000 0.0000 34569.4363 -155434.4148 299.8041 -190003.8511 -155336.6687 299.4339 128.7764 158.9832 560563.5811 5.3524 5.4291 PRESSURE: 3403000 111.768 41.5362 -84.9224 41.5353 180.262 127.704 -84.9227 127.705 116.226 GPRESSURE: 3403000 132.778 51.6582 -70.2275 -22.5108 222.756 157.326 -99.7626 16.4036 152.303 PRESSAVG: 3403000 -1.5996 1.12706 -2.20591 1.12707 36.9409 -12.4199 -2.20595 -12.42 -4.93518 GPRESSAVG: 3403000 -1.68219 1.37721 -2.15458 1.24777 37.0092 -12.787 -2.55578 -12.1018 -4.77277 TIMING: 3403000 CPU: 8905.13, 0.00257141/step Wall: 8905.13, 0.00257141/step, 4.71211 hours remaining, 208.359375 MB of memory in use. ENERGY: 3403000 607.4190 1770.5326 1725.9682 102.6741 -212920.0659 18596.3563 0.0000 0.0000 34590.8097 -155526.3061 299.9894 -190117.1158 -155434.3250 298.4128 136.0855 169.2792 560338.2480 10.1354 10.1847 PRESSURE: 3404000 -135.991 -42.9701 88.4155 -42.97 22.1179 19.5195 88.4141 19.5197 -249.324 GPRESSURE: 3404000 -103.853 8.22944 178.122 -121.572 -10.6328 51.1071 50.5897 2.72639 -146.308 PRESSAVG: 3404000 -3.46787 18.4258 -11.927 18.4258 -8.75683 39.3855 -11.927 39.3855 12.3101 GPRESSAVG: 3404000 -3.49809 18.1911 -11.9319 18.2488 -8.42931 39.6183 -11.7405 38.7731 12.0595 TIMING: 3404000 CPU: 8907.71, 0.00257249/step Wall: 8907.71, 0.00257249/step, 4.71336 hours remaining, 208.359375 MB of memory in use. ENERGY: 3404000 638.4192 1761.7951 1703.4379 106.9016 -212093.7536 18144.9690 0.0000 0.0000 34219.5888 -155518.6420 296.7700 -189738.2308 -155420.7945 297.9614 -121.0656 -86.9313 562388.6905 0.0285 0.0440 LDB: ============= START OF LOAD BALANCING ============== 8911.63 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 8911.63 LDB: =============== DONE WITH MIGRATION ================ 8911.63 LDB: ============= START OF LOAD BALANCING ============== 8911.89 LDB: Largest compute 5839 load 0.022745 is 19.0% of average load 0.119614 LDB: Average compute 0.001342 is 1.1% of average load 0.119614 LDB: TIME 8911.89 LOAD: AVG 0.119614 MAX 0.160402 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.988 MB LDB: TIME 8911.89 LOAD: AVG 0.119614 MAX 0.160402 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.008 MB LDB: TIME 8911.89 LOAD: AVG 0.119614 MAX 0.160402 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.008 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8911.89 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8911.9 PRESSURE: 3405000 42.8222 110.573 108.126 110.573 197.233 83.5998 108.126 83.5988 -85.6585 GPRESSURE: 3405000 86.9714 110.42 49.091 106.546 201.811 87.1508 77.7376 41.1065 -38.1427 PRESSAVG: 3405000 39.9059 13.5836 5.84222 13.5836 -8.09884 26.8164 5.84224 26.8164 -52.3891 GPRESSAVG: 3405000 40.0018 12.7996 6.41906 13.9833 -8.48501 26.6528 5.54787 27.0176 -52.0398 TIMING: 3405000 CPU: 8910.29, 0.00258602/step Wall: 8910.29, 0.00258602/step, 4.73744 hours remaining, 205.890625 MB of memory in use. ENERGY: 3405000 616.9852 1843.7304 1701.8253 95.7271 -212748.0257 18369.9801 0.0000 0.0000 34807.8182 -155311.9594 301.8715 -190119.7776 -155220.9663 298.8087 51.4655 83.5467 561106.5800 -6.8607 -6.8410 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3405000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3405000 WRITING COORDINATES TO RESTART FILE AT STEP 3405000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3405000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3406000 74.7861 54.5455 -73.6799 54.5461 39.878 98.2343 -73.6792 98.2338 26.9775 GPRESSURE: 3406000 97.4096 39.2664 8.31111 94.6244 63.2901 114.083 -9.74333 48.0218 73.6403 PRESSAVG: 3406000 -9.72208 -12.3522 -19.7714 -12.3522 -15.6789 9.7427 -19.7714 9.74269 7.74856 GPRESSAVG: 3406000 -9.77214 -11.7874 -20.3243 -12.5829 -15.5519 9.69608 -18.9812 9.52186 7.71675 TIMING: 3406000 CPU: 8915.29, 0.00499587/step Wall: 8915.29, 0.00499587/step, 9.15078 hours remaining, 205.890625 MB of memory in use. ENERGY: 3406000 586.1457 1762.1733 1718.0238 92.6060 -212369.8900 18269.6752 0.0000 0.0000 34560.6534 -155380.6126 299.7279 -189941.2661 -155286.7858 299.0746 47.2139 78.1133 560713.6539 -5.8841 -5.8691 PRESSURE: 3407000 -60.8372 -131.476 130.348 -131.477 -237.806 7.91736 130.348 7.91829 -136.379 GPRESSURE: 3407000 -18.3594 -67.0445 104.782 -90.6821 -180.234 -49.386 130.232 21.2125 -133.174 PRESSAVG: 3407000 24.4594 28.1521 -5.38025 28.1521 10.9625 -17.7247 -5.38024 -17.7247 -14.8208 GPRESSAVG: 3407000 24.6373 28.2517 -5.61299 27.914 11.2164 -17.6528 -5.3094 -17.7434 -15.1609 TIMING: 3407000 CPU: 8917.86, 0.00257724/step Wall: 8917.86, 0.00257724/step, 4.71994 hours remaining, 205.976562 MB of memory in use. ENERGY: 3407000 569.2984 1753.8139 1728.2618 90.1233 -212328.8399 18181.2131 0.0000 0.0000 34433.6666 -155572.4628 298.6266 -190006.1294 -155474.9946 298.6547 -145.0074 -110.5891 562260.5957 6.8670 6.8976 PRESSURE: 3408000 169.746 -134.719 -32.5203 -134.718 78.714 -23.4739 -32.5216 -23.4745 70.3166 GPRESSURE: 3408000 247.724 -160.227 -1.34524 13.9711 70.3953 -54.2859 -58.3425 -54.7616 87.0977 PRESSAVG: 3408000 12.5693 -7.18567 12.201 -7.1857 -8.96363 4.57043 12.201 4.57043 -4.4057 GPRESSAVG: 3408000 12.612 -7.33191 12.484 -6.98805 -9.12284 4.80251 11.6793 4.42841 -4.32089 TIMING: 3408000 CPU: 8920.44, 0.0025779/step Wall: 8920.44, 0.0025779/step, 4.72041 hours remaining, 205.976562 MB of memory in use. ENERGY: 3408000 620.5003 1758.1828 1712.0897 95.9585 -212136.6539 18354.0680 0.0000 0.0000 34361.3222 -155234.5323 297.9992 -189595.8546 -155145.5412 299.0586 106.2590 135.0725 561416.7827 -0.2667 -0.2772 LDB: ============= START OF LOAD BALANCING ============== 8924.36 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 8924.36 LDB: =============== DONE WITH MIGRATION ================ 8924.37 LDB: ============= START OF LOAD BALANCING ============== 8924.62 LDB: Largest compute 5840 load 0.023841 is 19.9% of average load 0.119614 LDB: Average compute 0.001347 is 1.1% of average load 0.119614 LDB: TIME 8924.63 LOAD: AVG 0.119614 MAX 0.160848 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.531 MB LDB: TIME 8924.63 LOAD: AVG 0.119614 MAX 0.160848 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.531 MB LDB: TIME 8924.63 LOAD: AVG 0.119614 MAX 0.160848 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.531 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8924.63 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8924.63 PRESSURE: 3409000 -49.5301 67.7949 71.4022 67.7945 -365.247 -25.6185 71.4019 -25.6174 -76.1719 GPRESSURE: 3409000 -19.2701 1.79343 97.595 146.309 -332.447 65.6518 34.4342 -0.664272 -44.6334 PRESSAVG: 3409000 2.65222 -14.517 -7.56975 -14.517 1.04323 -12.0824 -7.56973 -12.0823 -11.0977 GPRESSAVG: 3409000 2.68461 -14.2527 -7.33527 -14.8115 0.901608 -12.4803 -7.20173 -11.8108 -11.0236 TIMING: 3409000 CPU: 8923.03, 0.00258813/step Wall: 8923.03, 0.00258813/step, 4.73843 hours remaining, 209.292969 MB of memory in use. ENERGY: 3409000 610.8061 1792.1148 1718.6873 98.5164 -211705.6001 17770.9068 0.0000 0.0000 34803.0560 -154911.5128 301.8302 -189714.5688 -154822.4787 299.7742 -163.6496 -132.1169 561829.7268 -2.4674 -2.4791 PRESSURE: 3410000 -160.018 -74.7798 -77.9951 -74.78 -33.1846 74.7506 -77.9954 74.7519 83.7487 GPRESSURE: 3410000 -121.896 -120.441 -39.3663 9.32238 24.2248 95.9185 -91.6657 88.9473 81.9947 PRESSAVG: 3410000 31.6259 9.47879 -30.9674 9.47876 -35.1018 0.787885 -30.9675 0.787903 -4.15782 GPRESSAVG: 3410000 31.7032 9.61738 -31.424 9.03197 -34.8011 0.618147 -31.2899 0.667788 -4.25214 TIMING: 3410000 CPU: 8925.61, 0.00257796/step Wall: 8925.61, 0.00257796/step, 4.71911 hours remaining, 209.363281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3410000 587.9422 1734.5597 1742.1476 103.5495 -212182.5557 18245.7758 0.0000 0.0000 34725.0396 -155043.5413 301.1536 -189768.5809 -154954.3952 300.2405 -36.4846 -5.2256 561572.8860 -2.5445 -2.4500 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3410000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3410000 WRITING COORDINATES TO RESTART FILE AT STEP 3410000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3410000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3411000 -196.607 -114.8 -22.531 -114.801 78.2354 -151.725 -22.5302 -151.725 7.21778 GPRESSURE: 3411000 -162.875 -82.0469 -45.1364 -61.6927 94.0866 -201.771 -87.2202 -90.0932 47.3922 PRESSAVG: 3411000 23.5258 13.3215 -24.0353 13.3214 -16.9282 -20.9061 -24.0353 -20.9062 8.76691 GPRESSAVG: 3411000 23.3569 13.279 -24.1883 14.0176 -17.0454 -20.7525 -23.5892 -20.8285 8.96465 TIMING: 3411000 CPU: 8928.2, 0.00259227/step Wall: 8928.2, 0.00259227/step, 4.74457 hours remaining, 209.378906 MB of memory in use. ENERGY: 3411000 616.9382 1790.0723 1712.2658 96.1947 -212386.4010 18296.5614 0.0000 0.0000 34480.5307 -155393.8379 299.0330 -189874.3686 -155298.9697 300.1494 -37.0512 -7.1319 561832.2664 5.1215 5.0921 PRESSURE: 3412000 81.4073 85.8549 59.0888 85.8556 96.1725 76.877 59.088 76.8779 33.8599 GPRESSURE: 3412000 112.956 106.294 -40.9597 46.0124 137.701 93.2556 61.9141 122.786 53.5833 PRESSAVG: 3412000 -15.3232 7.14313 -13.3674 7.14312 -3.59587 -3.3992 -13.3674 -3.39916 23.055 GPRESSAVG: 3412000 -15.4735 7.0492 -13.4329 7.23234 -3.26238 -3.55023 -13.6292 -3.64474 22.937 TIMING: 3412000 CPU: 8930.77, 0.00257311/step Wall: 8930.77, 0.00257311/step, 4.70879 hours remaining, 209.378906 MB of memory in use. ENERGY: 3412000 566.8842 1789.6068 1743.7521 104.3081 -212304.6542 18372.0083 0.0000 0.0000 34526.2620 -155201.8328 299.4296 -189728.0948 -155099.8745 299.7135 70.4799 101.4133 562139.9940 1.3787 1.4004 LDB: ============= START OF LOAD BALANCING ============== 8934.7 LDB: ============== END OF LOAD BALANCING =============== 8934.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8934.7 LDB: ============= START OF LOAD BALANCING ============== 8934.96 LDB: Largest compute 5840 load 0.022804 is 19.1% of average load 0.119703 LDB: Average compute 0.001350 is 1.1% of average load 0.119703 LDB: TIME 8934.96 LOAD: AVG 0.119703 MAX 0.162008 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.297 MB LDB: TIME 8934.96 LOAD: AVG 0.119703 MAX 0.162008 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.371 MB LDB: TIME 8934.96 LOAD: AVG 0.119703 MAX 0.162008 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.371 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8934.97 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8934.97 PRESSURE: 3413000 124.396 -11.464 -193.501 -11.4634 -129.608 -27.1351 -193.5 -27.1351 -75.5115 GPRESSURE: 3413000 112.66 9.15469 -231.29 8.69384 -104.877 -32.1701 -169.792 -35.9065 2.05201 PRESSAVG: 3413000 -27.8402 -18.1847 -27.0136 -18.1847 -8.38953 21.3295 -27.0136 21.3294 35.3736 GPRESSAVG: 3413000 -27.543 -18.1415 -26.7988 -18.8248 -8.53885 21.4986 -27.3636 20.8807 35.2079 TIMING: 3413000 CPU: 8933.36, 0.0025874/step Wall: 8933.36, 0.0025874/step, 4.73422 hours remaining, 209.058594 MB of memory in use. ENERGY: 3413000 627.2508 1777.7237 1730.7004 107.8858 -212112.1126 18162.0050 0.0000 0.0000 34513.8133 -155192.7337 299.3217 -189706.5470 -155098.9256 300.5205 -26.9080 3.2784 562039.4011 -0.2854 -0.2913 PRESSURE: 3414000 -105.55 -20.4891 -68.5276 -20.49 -45.6392 -48.1529 -68.5274 -48.1525 -113.439 GPRESSURE: 3414000 -80.1269 8.59478 -42.9645 -59.9818 12.014 -4.81554 7.79764 -38.6184 -102.982 PRESSAVG: 3414000 -4.56096 -4.03214 4.9539 -4.03213 13.5405 24.8664 4.95389 24.8664 1.53238 GPRESSAVG: 3414000 -4.5182 -4.48666 5.00496 -3.43375 13.5969 25.0296 5.18638 24.9738 1.41271 TIMING: 3414000 CPU: 8935.94, 0.00257838/step Wall: 8935.94, 0.00257838/step, 4.717 hours remaining, 209.230469 MB of memory in use. ENERGY: 3414000 613.3432 1788.6513 1708.8386 99.1150 -212321.7112 18233.5564 0.0000 0.0000 34800.7166 -155077.4901 301.8099 -189878.2068 -154989.5526 299.8227 -88.2092 -57.0318 562123.1647 3.5040 3.4972 PRESSURE: 3415000 -196.952 -233.672 -72.336 -233.671 72.8552 32.7123 -72.3349 32.7127 187.816 GPRESSURE: 3415000 -126.435 -165.5 -142.435 -252.965 78.0103 10.9766 -34.9725 11.2147 214.925 PRESSAVG: 3415000 -5.59102 -21.4252 -1.80054 -21.4252 5.58519 5.55306 -1.80056 5.55305 10.0538 GPRESSAVG: 3415000 -5.926 -21.2802 -1.59796 -21.7347 5.68872 5.41304 -1.84091 5.53644 10.3719 TIMING: 3415000 CPU: 8938.51, 0.00257115/step Wall: 8938.51, 0.00257115/step, 4.70305 hours remaining, 209.230469 MB of memory in use. ENERGY: 3415000 603.9275 1788.5992 1717.1163 104.6410 -211848.7968 18024.9425 0.0000 0.0000 34742.6432 -154866.9270 301.3062 -189609.5703 -154769.7798 300.1825 21.2397 55.5000 559946.4519 3.3493 3.3782 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3415000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3415000 WRITING COORDINATES TO RESTART FILE AT STEP 3415000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3415000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3416000 107.8 -109.197 -22.1816 -109.197 6.3145 66.551 -22.181 66.5501 -58.4412 GPRESSURE: 3416000 165.908 -121.462 37.9407 -62.0781 8.34501 68.8521 -68.9091 59.698 -18.6388 PRESSAVG: 3416000 31.7317 13.9367 26.256 13.9367 -24.8386 18.5195 26.256 18.5195 2.48544 GPRESSAVG: 3416000 31.928 14.5028 25.901 13.7034 -24.8735 18.2867 26.6367 18.3361 2.47672 TIMING: 3416000 CPU: 8941.21, 0.00270259/step Wall: 8941.21, 0.00270259/step, 4.94273 hours remaining, 209.230469 MB of memory in use. ENERGY: 3416000 588.7812 1785.6371 1767.9164 108.0355 -212157.6217 18253.7031 0.0000 0.0000 34705.1781 -154948.3703 300.9813 -189653.5484 -154850.8507 301.0264 18.5577 51.8714 560429.7161 3.1262 3.1771 LDB: ============= START OF LOAD BALANCING ============== 8945.14 LDB: ============== END OF LOAD BALANCING =============== 8945.14 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8945.14 LDB: ============= START OF LOAD BALANCING ============== 8945.4 LDB: Largest compute 5840 load 0.023943 is 20.0% of average load 0.119714 LDB: Average compute 0.001342 is 1.1% of average load 0.119714 LDB: TIME 8945.4 LOAD: AVG 0.119714 MAX 0.160725 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.762 MB LDB: TIME 8945.4 LOAD: AVG 0.119714 MAX 0.160725 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.836 MB LDB: TIME 8945.4 LOAD: AVG 0.119714 MAX 0.160725 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.836 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8945.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8945.41 PRESSURE: 3417000 -63.0153 81.5779 -65.2869 81.5785 -60.5229 224.27 -65.2871 224.27 -165.631 GPRESSURE: 3417000 -1.71888 62.9336 -68.6726 71.2196 -24.0803 241.758 -36.2186 189.731 -165.677 PRESSAVG: 3417000 16.6175 -8.95113 32.2233 -8.95112 11.76 -8.76841 32.2233 -8.76843 -16.0523 GPRESSAVG: 3417000 16.6166 -9.00708 32.3543 -8.84269 12.1875 -8.46034 31.7272 -8.44326 -16.2966 TIMING: 3417000 CPU: 8943.8, 0.00258736/step Wall: 8943.8, 0.00258736/step, 4.73127 hours remaining, 207.750000 MB of memory in use. ENERGY: 3417000 587.8109 1812.2550 1720.7931 100.1577 -212057.3403 18054.0942 0.0000 0.0000 34584.3597 -155197.8696 299.9335 -189782.2294 -155096.1742 300.6456 -96.3898 -63.8254 560537.2307 4.1084 4.1692 PRESSURE: 3418000 -195.794 -21.2826 47.4202 -21.2827 -131.751 207.603 47.4186 207.603 -312.349 GPRESSURE: 3418000 -201.235 -37.1798 169.083 21.1727 -83.7953 157.93 -11.2396 198.853 -252.505 PRESSAVG: 3418000 15.0709 11.1007 -27.6452 11.1007 9.96777 23.6606 -27.6452 23.6607 -13.4484 GPRESSAVG: 3418000 14.8585 10.848 -27.6745 10.9115 9.80378 23.4826 -27.5298 23.4429 -13.3836 TIMING: 3418000 CPU: 8946.38, 0.0025834/step Wall: 8946.38, 0.0025834/step, 4.72331 hours remaining, 208.171875 MB of memory in use. ENERGY: 3418000 590.3424 1786.5710 1744.6519 106.7843 -211300.7842 17749.5371 0.0000 0.0000 34510.8363 -154812.0612 299.2959 -189322.8975 -154711.1097 300.3449 -213.2980 -179.1785 562760.7950 3.8634 3.7596 PRESSURE: 3419000 56.3103 -115.708 29.4365 -115.707 -147.279 3.3526 29.4359 3.352 -57.8252 GPRESSURE: 3419000 21.3358 -51.0871 10.8138 -138.323 -106.116 -6.6613 8.66204 14.4476 22.3257 PRESSAVG: 3419000 3.66499 0.398654 -20.6499 0.398682 -7.0378 -35.9563 -20.6499 -35.9564 -16.4118 GPRESSAVG: 3419000 3.74566 0.507022 -21.0204 0.245154 -6.99058 -36.2261 -20.3462 -36.1731 -16.6526 TIMING: 3419000 CPU: 8948.97, 0.00258229/step Wall: 8948.97, 0.00258229/step, 4.72057 hours remaining, 208.171875 MB of memory in use. ENERGY: 3419000 636.1142 1778.2632 1720.5964 98.0275 -212189.1450 18164.9891 0.0000 0.0000 34555.8830 -155235.2715 299.6865 -189791.1545 -155139.1013 299.7114 -49.5979 -20.8181 562358.6079 -6.5949 -6.6325 PRESSURE: 3420000 -150.608 182.054 62.6105 182.054 -266.399 39.3248 62.6111 39.3247 -324.058 GPRESSURE: 3420000 -113.918 165.719 117.891 112.616 -240.252 7.64875 -15.6794 43.6507 -284.857 PRESSAVG: 3420000 13.9891 8.17136 -27.6698 8.17134 -40.7035 8.19371 -27.6698 8.19375 32.121 GPRESSAVG: 3420000 14.1404 7.81468 -27.3585 8.81058 -40.8327 8.57055 -27.9996 8.45584 31.9543 TIMING: 3420000 CPU: 8951.56, 0.00259167/step Wall: 8951.56, 0.00259167/step, 4.737 hours remaining, 208.171875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3420000 629.1731 1851.5034 1694.9381 110.6910 -212026.4627 17956.2866 0.0000 0.0000 34515.8377 -155268.0328 299.3392 -189783.8705 -155168.9603 299.4732 -247.0215 -213.0092 562822.5997 1.8022 1.7540 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3420000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3420000 WRITING COORDINATES TO RESTART FILE AT STEP 3420000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3420000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 8955.51 LDB: ============== END OF LOAD BALANCING =============== 8955.51 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8955.51 LDB: ============= START OF LOAD BALANCING ============== 8955.77 LDB: Largest compute 5840 load 0.023832 is 19.9% of average load 0.119789 LDB: Average compute 0.001341 is 1.1% of average load 0.119789 LDB: TIME 8955.77 LOAD: AVG 0.119789 MAX 0.159545 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.809 MB LDB: TIME 8955.77 LOAD: AVG 0.119789 MAX 0.159545 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.879 MB LDB: TIME 8955.77 LOAD: AVG 0.119789 MAX 0.159545 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.879 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8955.77 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8955.78 PRESSURE: 3421000 -148.624 -134.256 -60.1037 -134.256 -42.6699 -16.6202 -60.1039 -16.621 -70.9566 GPRESSURE: 3421000 -94.7981 -47.7461 -131.501 -257.807 15.3024 -47.2299 1.30902 -55.2379 -86.2444 PRESSAVG: 3421000 -4.72439 -4.28916 -10.5965 -4.28913 4.51596 15.1319 -10.5965 15.1319 10.4724 GPRESSAVG: 3421000 -4.86374 -3.70135 -10.6013 -4.59564 4.86986 14.9623 -10.2023 15.2202 10.2555 TIMING: 3421000 CPU: 8954.18, 0.00261797/step Wall: 8954.18, 0.00261797/step, 4.78434 hours remaining, 209.445312 MB of memory in use. ENERGY: 3421000 593.4608 1787.1590 1761.8081 109.6790 -212486.9724 18160.1849 0.0000 0.0000 34539.1865 -155535.4940 299.5417 -190074.6805 -155439.8634 299.1318 -87.4168 -55.2467 561207.5094 3.4213 3.4206 PRESSURE: 3422000 99.133 17.2189 -73.9415 17.2181 131.751 99.3755 -73.9424 99.3745 218.596 GPRESSURE: 3422000 76.3345 123.516 -64.7227 -74.4892 179.108 15.2038 -57.3631 88.9027 281.088 PRESSAVG: 3422000 -21.891 0.750768 13.0427 0.750782 23.5979 -29.3165 13.0427 -29.3165 5.17046 GPRESSAVG: 3422000 -21.7347 0.66238 12.6622 0.67037 23.3637 -29.5901 13.0679 -29.2011 5.03056 TIMING: 3422000 CPU: 8956.76, 0.00258382/step Wall: 8956.76, 0.00258382/step, 4.7212 hours remaining, 209.648438 MB of memory in use. ENERGY: 3422000 590.6571 1816.6811 1750.1324 96.9508 -212660.4968 18472.5057 0.0000 0.0000 34650.2965 -155283.2731 300.5053 -189933.5696 -155190.4315 298.9747 149.8267 178.8435 561657.3362 2.2925 2.2198 PRESSURE: 3423000 61.1162 71.6652 -55.0582 71.6638 84.9956 37.2397 -55.0587 37.239 182.991 GPRESSURE: 3423000 55.2449 107.577 -70.5071 24.9185 158.923 21.6015 -20.3664 -87.2666 213.939 PRESSAVG: 3423000 -33.8195 -1.3932 46.1923 -1.39324 35.2088 -11.2362 46.1923 -11.2362 1.18783 GPRESSAVG: 3423000 -34.1591 -1.53974 46.2506 -1.16061 35.3059 -11.0115 45.8857 -11.5393 1.36534 TIMING: 3423000 CPU: 8959.33, 0.00257225/step Wall: 8959.33, 0.00257225/step, 4.69936 hours remaining, 209.648438 MB of memory in use. ENERGY: 3423000 595.2525 1770.4596 1717.6535 86.3999 -212504.3933 18543.9918 0.0000 0.0000 34621.2694 -155169.3667 300.2536 -189790.6361 -155081.3403 299.4678 109.7008 142.7023 561802.3867 0.8590 0.8374 PRESSURE: 3424000 -77.0201 14.2776 71.8799 14.2783 89.7934 60.4244 71.881 60.4247 148.141 GPRESSURE: 3424000 -46.9982 -46.9333 3.29701 20.9018 88.2524 28.4144 99.3355 35.2223 216.381 PRESSAVG: 3424000 38.6129 31.865 31.0642 31.865 -26.8004 -1.55272 31.0642 -1.55277 7.8148 GPRESSAVG: 3424000 38.8574 31.8853 30.8487 31.3215 -27.0493 -1.26641 31.3145 -1.54823 7.877 TIMING: 3424000 CPU: 8961.9, 0.00256945/step Wall: 8961.9, 0.00256945/step, 4.69354 hours remaining, 209.648438 MB of memory in use. ENERGY: 3424000 563.4894 1763.7802 1740.4791 100.3711 -212248.9561 18359.8376 0.0000 0.0000 34485.5217 -155235.4770 299.0763 -189720.9987 -155132.0775 299.6977 53.6382 85.8785 562555.3578 6.5424 6.5617 LDB: ============= START OF LOAD BALANCING ============== 8965.83 LDB: ============== END OF LOAD BALANCING =============== 8965.83 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8965.83 LDB: ============= START OF LOAD BALANCING ============== 8966.09 LDB: Largest compute 5839 load 0.024128 is 20.2% of average load 0.119697 LDB: Average compute 0.001345 is 1.1% of average load 0.119697 LDB: TIME 8966.09 LOAD: AVG 0.119697 MAX 0.160275 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.086 MB LDB: TIME 8966.1 LOAD: AVG 0.119697 MAX 0.160275 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.219 MB LDB: TIME 8966.1 LOAD: AVG 0.119697 MAX 0.160275 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.219 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8966.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8966.1 PRESSURE: 3425000 153.755 40.154 71.8412 40.1551 -26.4261 -88.9228 71.8424 -88.9241 -225.245 GPRESSURE: 3425000 215.038 69.9254 77.3715 57.4094 0.296116 -96.2998 94.2134 -51.8512 -218.549 PRESSAVG: 3425000 -9.50472 -24.0483 10.2102 -24.0483 -7.5131 9.52089 10.2102 9.52088 12.139 GPRESSAVG: 3425000 -9.4384 -24.2108 10.1141 -23.6924 -7.49609 9.08383 9.76245 9.70341 12.0516 TIMING: 3425000 CPU: 8964.49, 0.00258909/step Wall: 8964.49, 0.00258909/step, 4.72869 hours remaining, 207.585938 MB of memory in use. ENERGY: 3425000 591.6467 1839.2326 1736.8231 103.2762 -212135.8944 17996.2672 0.0000 0.0000 34443.9186 -155424.7299 298.7155 -189868.6485 -155330.6841 299.6527 -32.6387 -1.0714 563113.4141 -1.6263 -1.6276 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3425000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3425000 WRITING COORDINATES TO RESTART FILE AT STEP 3425000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3425000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3426000 -219.103 201.713 -46.3713 201.715 -29.1858 91.5945 -46.3713 91.5952 43.8009 GPRESSURE: 3426000 -188.059 206.711 -30.4807 216.393 13.5493 164.824 -47.4962 96.5625 67.9635 PRESSAVG: 3426000 5.04861 -11.5765 4.60216 -11.5765 5.43167 -8.40229 4.60215 -8.40231 -6.15813 GPRESSAVG: 3426000 5.02829 -11.1764 5.1934 -11.7537 5.55711 -8.65845 4.71927 -8.47327 -6.30084 TIMING: 3426000 CPU: 8967.07, 0.00258302/step Wall: 8967.07, 0.00258302/step, 4.71689 hours remaining, 207.828125 MB of memory in use. ENERGY: 3426000 596.7737 1804.1292 1747.9823 93.1105 -212012.8836 18137.3669 0.0000 0.0000 34607.0928 -155026.4281 300.1307 -189633.5209 -154930.7977 299.6876 -68.1626 -35.5154 562567.2184 1.4407 1.4282 PRESSURE: 3427000 572.255 -28.8329 -56.2486 -28.8329 -181.053 -25.7474 -56.2478 -25.7462 59.0665 GPRESSURE: 3427000 504.179 85.2476 -51.2062 -60.2284 -113.875 -6.12824 37.0519 40.1181 148.509 PRESSAVG: 3427000 -6.08547 -14.8708 4.49829 -14.8708 6.74045 -21.9339 4.49832 -21.9339 6.23667 GPRESSAVG: 3427000 -6.25936 -15.323 4.24578 -14.5301 7.07903 -21.4917 5.14761 -22.4422 6.03243 TIMING: 3427000 CPU: 8969.63, 0.00255769/step Wall: 8969.63, 0.00255769/step, 4.66992 hours remaining, 207.828125 MB of memory in use. ENERGY: 3427000 608.4955 1798.2648 1706.6868 113.4752 -212236.7130 18402.6551 0.0000 0.0000 34502.2665 -155104.8691 299.2215 -189607.1356 -155014.2834 299.9696 150.0894 179.6041 561370.9097 2.2972 2.2840 PRESSURE: 3428000 33.8952 88.8166 136.952 88.815 396.201 -57.6455 136.953 -57.6451 23.532 GPRESSURE: 3428000 113.747 132.888 185.9 57.3727 363.836 39.6985 80.9422 -119.1 71.6657 PRESSAVG: 3428000 -23.9525 9.83403 -3.91584 9.83404 28.4285 -3.10375 -3.91588 -3.10375 -1.3708 GPRESSAVG: 3428000 -24.1035 9.75552 -4.09587 9.75323 28.3395 -2.90806 -4.30233 -2.76488 -0.960302 TIMING: 3428000 CPU: 8972.2, 0.00256809/step Wall: 8972.2, 0.00256809/step, 4.68819 hours remaining, 207.828125 MB of memory in use. ENERGY: 3428000 585.9580 1746.9967 1747.1897 106.1963 -212484.8465 18527.2314 0.0000 0.0000 34615.4875 -155155.7870 300.2035 -189771.2745 -155067.9503 299.6019 151.2094 183.0829 562112.9270 1.0350 1.0919 LDB: ============= START OF LOAD BALANCING ============== 8976.13 LDB: ============== END OF LOAD BALANCING =============== 8976.13 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8976.13 LDB: ============= START OF LOAD BALANCING ============== 8976.39 LDB: Largest compute 5839 load 0.023424 is 19.6% of average load 0.119738 LDB: Average compute 0.001347 is 1.1% of average load 0.119738 LDB: TIME 8976.39 LOAD: AVG 0.119738 MAX 0.161808 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.469 MB LDB: TIME 8976.39 LOAD: AVG 0.119738 MAX 0.161808 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.676 MB LDB: TIME 8976.39 LOAD: AVG 0.119738 MAX 0.161808 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.676 MB LDB: ============== END OF LOAD BALANCING =============== 8976.39 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8976.4 PRESSURE: 3429000 -33.2498 76.4557 -81.202 76.456 -328.082 71.0282 -81.2022 71.0283 -434.635 GPRESSURE: 3429000 -11.7408 96.639 -106.513 138.768 -294.601 128.36 -56.9392 115.977 -387.036 PRESSAVG: 3429000 10.5253 13.8473 19.7727 13.8473 17.0144 -28.4447 19.7727 -28.4447 -20.4449 GPRESSAVG: 3429000 10.4222 13.8144 20.5357 14.1581 16.8186 -28.7392 19.4928 -28.4964 -20.3801 TIMING: 3429000 CPU: 8974.79, 0.00258641/step Wall: 8974.79, 0.00258641/step, 4.72092 hours remaining, 208.726562 MB of memory in use. ENERGY: 3429000 579.5047 1787.2463 1731.8190 111.2821 -211382.6323 17658.0161 0.0000 0.0000 34426.0296 -155088.7344 298.5604 -189514.7640 -155000.6900 300.2283 -265.3223 -231.1258 561620.2807 2.3650 2.2869 PRESSURE: 3430000 -223.198 252.248 57.6941 252.248 -92.9229 -28.9592 57.6933 -28.9584 -43.2373 GPRESSURE: 3430000 -199.222 258.23 52.8877 218.527 -50.2157 51.9219 66.5384 -50.8704 -8.70418 PRESSAVG: 3430000 23.2267 17.1071 -22.9107 17.1071 -44.2547 21.1041 -22.9108 21.1041 19.3083 GPRESSAVG: 3430000 23.3711 17.153 -23.1273 17.2268 -44.1245 21.7715 -23.0447 20.8029 18.7523 TIMING: 3430000 CPU: 8977.36, 0.00257076/step Wall: 8977.36, 0.00257076/step, 4.69165 hours remaining, 209.000000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3430000 601.2906 1761.6828 1723.5825 101.2536 -211902.3701 18012.7948 0.0000 0.0000 34840.8075 -154860.9583 302.1576 -189701.7658 -154765.8655 300.2071 -119.7861 -86.0474 563071.7266 -0.5732 -0.6670 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3430000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3430000 WRITING COORDINATES TO RESTART FILE AT STEP 3430000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3430000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3431000 98.3898 143.232 -151.098 143.231 -157.441 232.658 -151.098 232.658 -147.344 GPRESSURE: 3431000 78.8255 191.523 -201.745 50.6898 -124.06 179.525 -71.788 163.949 -69.6098 PRESSAVG: 3431000 10.4892 7.57552 4.15799 7.57555 -0.216443 -16.7701 4.158 -16.7701 -3.43219 GPRESSAVG: 3431000 10.6553 8.09908 4.24324 7.34937 -0.450202 -17.4405 4.73728 -16.5217 -3.19565 TIMING: 3431000 CPU: 8980.05, 0.00269815/step Wall: 8980.05, 0.00269815/step, 4.92337 hours remaining, 209.125000 MB of memory in use. ENERGY: 3431000 595.0773 1782.3872 1718.5104 114.4821 -211669.8284 18066.5300 0.0000 0.0000 34800.4106 -154592.4309 301.8072 -189392.8415 -154493.5835 301.1335 -68.7986 -38.2814 563073.5762 2.2802 2.3365 PRESSURE: 3432000 -245.202 -82.6876 33.8261 -82.6868 -88.6927 -222.083 33.8253 -222.085 -250.208 GPRESSURE: 3432000 -198.918 2.899 -37.7086 -5.6549 -45.4849 -228.369 -13.1123 -218.212 -238.069 PRESSAVG: 3432000 -6.11603 -21.6264 -27.1725 -21.6264 -21.5528 27.4451 -27.1725 27.4451 -2.75755 GPRESSAVG: 3432000 -6.15127 -21.6519 -26.7976 -21.6426 -21.3503 27.5696 -27.745 27.6344 -3.09565 TIMING: 3432000 CPU: 8982.63, 0.00257606/step Wall: 8982.63, 0.00257606/step, 4.69987 hours remaining, 209.125000 MB of memory in use. ENERGY: 3432000 605.9321 1838.8198 1731.4270 102.8678 -211606.8083 17967.4277 0.0000 0.0000 34629.7098 -154730.6240 300.3268 -189360.3338 -154639.3654 301.5311 -194.7009 -160.8240 563832.6156 -10.1421 -10.1991 LDB: ============= START OF LOAD BALANCING ============== 8986.56 LDB: ============== END OF LOAD BALANCING =============== 8986.56 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8986.56 LDB: ============= START OF LOAD BALANCING ============== 8986.82 LDB: Largest compute 5839 load 0.022338 is 18.7% of average load 0.119633 LDB: Average compute 0.001341 is 1.1% of average load 0.119633 LDB: TIME 8986.82 LOAD: AVG 0.119633 MAX 0.160339 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.18 MB LDB: TIME 8986.82 LOAD: AVG 0.119633 MAX 0.160339 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.383 MB LDB: TIME 8986.82 LOAD: AVG 0.119633 MAX 0.160339 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.383 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8986.82 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8986.83 PRESSURE: 3433000 -151.536 72.3287 -73.4203 72.331 -237.401 -67.9299 -73.4213 -67.9307 -69.9199 GPRESSURE: 3433000 -122.113 34.4072 2.67805 78.2213 -215.901 -41.4273 -91.2541 1.69628 -21.2596 PRESSAVG: 3433000 -0.548077 25.0356 -21.0605 25.0357 -32.3193 15.48 -21.0605 15.48 43.631 GPRESSAVG: 3433000 -0.479545 24.6536 -20.8984 25.1711 -32.4151 15.3673 -21.1688 15.8179 43.8514 TIMING: 3433000 CPU: 8985.22, 0.00259314/step Wall: 8985.22, 0.00259314/step, 4.73032 hours remaining, 206.671875 MB of memory in use. ENERGY: 3433000 607.6729 1830.9186 1701.4966 95.8613 -212055.7791 17979.8073 0.0000 0.0000 34728.1822 -155111.8403 301.1808 -189840.0225 -155026.0238 300.5134 -152.9521 -119.7579 561761.6837 3.5879 3.6522 PRESSURE: 3434000 12.6379 -40.8566 -83.6798 -40.8564 -40.7407 -20.7458 -83.6807 -20.7462 36.0406 GPRESSURE: 3434000 54.8984 -15.2504 -40.5139 -52.778 -39.7166 18.8958 -141.085 -17.1483 84.5379 PRESSAVG: 3434000 7.27676 2.59169 -10.5501 2.59172 -24.4735 26.9003 -10.5501 26.9002 2.00341 GPRESSAVG: 3434000 7.25908 2.91164 -11.0674 2.36899 -24.4104 27.0187 -9.83409 26.6886 1.67452 TIMING: 3434000 CPU: 8987.8, 0.0025792/step Wall: 8987.8, 0.0025792/step, 4.70417 hours remaining, 206.984375 MB of memory in use. ENERGY: 3434000 636.7641 1822.0029 1705.9840 97.3934 -212193.9682 18052.1240 0.0000 0.0000 34686.3692 -155193.3307 300.8182 -189879.6999 -155105.5114 299.5261 2.6459 33.2399 560826.9495 -5.0644 -5.1589 PRESSURE: 3435000 113.905 128.526 -3.1904 128.525 -219.871 -5.55802 -3.1906 -5.55743 456.25 GPRESSURE: 3435000 157.466 206.622 -19.8377 50.9352 -198.919 23.5272 -50.2538 -46.6715 478.74 PRESSAVG: 3435000 37.0943 -19.9545 14.7154 -19.9545 -27.3833 -20.0093 14.7154 -20.0094 -8.3392 GPRESSAVG: 3435000 37.1155 -20.2977 14.8045 -20.0372 -27.4258 -20.0325 14.2479 -20.3732 -8.23751 TIMING: 3435000 CPU: 8990.38, 0.00257478/step Wall: 8990.38, 0.00257478/step, 4.6954 hours remaining, 206.984375 MB of memory in use. ENERGY: 3435000 623.4307 1776.2155 1728.7836 101.4021 -212405.0068 18445.0249 0.0000 0.0000 34612.1134 -155118.0366 300.1742 -189730.1500 -155017.7599 299.8282 116.7609 145.7622 559965.6281 0.4573 0.4841 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3435000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3435000 WRITING COORDINATES TO RESTART FILE AT STEP 3435000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3435000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3436000 -75.8812 -105.541 -201.24 -105.542 80.9088 -81.4985 -201.24 -81.497 268.838 GPRESSURE: 3436000 -21.8961 -75.356 -200.898 -116.269 204.243 -16.077 -160.468 -132.71 197.337 PRESSAVG: 3436000 -20.6461 16.786 -13.3846 16.786 -24.2917 -11.0308 -13.3846 -11.0307 43.8365 GPRESSAVG: 3436000 -20.1738 16.8437 -13.4251 17.4627 -24.2497 -11.4463 -12.9617 -10.448 43.6614 TIMING: 3436000 CPU: 8992.98, 0.00259841/step Wall: 8992.98, 0.00259841/step, 4.73778 hours remaining, 206.984375 MB of memory in use. ENERGY: 3436000 611.1487 1787.2664 1741.8253 93.4853 -212237.3323 18183.9392 0.0000 0.0000 34450.1860 -155369.4815 298.7699 -189819.6676 -155276.6799 298.7666 91.2886 126.5614 560001.0503 -0.3671 -0.2540 LDB: ============= START OF LOAD BALANCING ============== 8996.9 LDB: ============== END OF LOAD BALANCING =============== 8996.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8996.9 LDB: ============= START OF LOAD BALANCING ============== 8997.16 LDB: Largest compute 5839 load 0.021807 is 18.2% of average load 0.119581 LDB: Average compute 0.001341 is 1.1% of average load 0.119581 LDB: TIME 8997.17 LOAD: AVG 0.119581 MAX 0.160336 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.441 MB LDB: TIME 8997.17 LOAD: AVG 0.119581 MAX 0.160336 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.645 MB LDB: TIME 8997.17 LOAD: AVG 0.119581 MAX 0.160336 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.645 MB LDB: ============== END OF LOAD BALANCING =============== 8997.17 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8997.17 PRESSURE: 3437000 -188.173 54.1995 43.9212 54.2004 14.0339 -106.774 43.9214 -106.774 178.703 GPRESSURE: 3437000 -177.221 56.4027 75.8832 68.94 62.4137 -37.2788 -27.6437 -144.99 222.044 PRESSAVG: 3437000 -11.9335 16.3877 -20.0749 16.3877 -19.129 4.63577 -20.0749 4.6358 37.95 GPRESSAVG: 3437000 -11.8882 17.3696 -20.0775 15.8624 -19.2092 4.76462 -20.0462 4.62913 37.9769 TIMING: 3437000 CPU: 8995.56, 0.00258668/step Wall: 8995.56, 0.00258668/step, 4.71566 hours remaining, 207.199219 MB of memory in use. ENERGY: 3437000 621.7855 1805.4494 1708.2476 100.2913 -212618.5516 18384.2076 0.0000 0.0000 34510.4645 -155488.1058 299.2926 -189998.5702 -155398.7709 298.5358 1.5213 35.7454 561540.2000 2.2958 2.2932 PRESSURE: 3438000 -317.003 -78.0864 -301.027 -78.087 262.851 -34.1761 -301.027 -34.1756 209.321 GPRESSURE: 3438000 -202.221 -66.5974 -303.801 -80.1431 308.586 -30.6488 -322.837 -22.0761 148.228 PRESSAVG: 3438000 3.42245 -72.3283 -11.374 -72.3283 25.9102 -15.8667 -11.374 -15.8667 -29.0442 GPRESSAVG: 3438000 3.26641 -72.4795 -10.9963 -72.7024 25.8749 -15.6731 -11.9399 -16.1596 -28.814 TIMING: 3438000 CPU: 8998.13, 0.00256787/step Wall: 8998.13, 0.00256787/step, 4.68065 hours remaining, 207.402344 MB of memory in use. ENERGY: 3438000 588.6270 1783.2186 1737.1441 99.5541 -212369.2877 18394.4947 0.0000 0.0000 34516.2093 -155250.0400 299.3425 -189766.2493 -155155.2368 298.8747 51.7231 84.8643 562179.7383 0.0961 0.1091 PRESSURE: 3439000 -56.4195 -14.6445 -4.93148 -14.6457 60.2726 85.9918 -4.93115 85.9908 267.11 GPRESSURE: 3439000 -55.3264 -4.34226 17.9936 39.4118 129.08 76.3266 -0.190236 125.478 311.831 PRESSAVG: 3439000 10.8552 -15.9365 -40.3206 -15.9365 18.24 5.2531 -40.3206 5.25313 -6.6252 GPRESSAVG: 3439000 10.8985 -16.1493 -40.526 -15.4397 18.2697 5.08326 -40.0357 5.4629 -6.69467 TIMING: 3439000 CPU: 9000.72, 0.00258569/step Wall: 9000.72, 0.00258569/step, 4.71241 hours remaining, 207.402344 MB of memory in use. ENERGY: 3439000 599.8466 1795.5278 1724.7495 93.5556 -212405.8086 18416.9022 0.0000 0.0000 34717.0740 -155058.1528 301.0845 -189775.2269 -154963.0272 299.7474 90.3211 128.5282 562296.8034 7.4900 7.4912 PRESSURE: 3440000 -238.234 23.2336 -46.0055 23.2345 -97.1062 36.3311 -46.0063 36.33 -183.512 GPRESSURE: 3440000 -238.941 -8.85094 -103.891 -26.0633 -54.0853 69.9033 16.6229 3.21349 -116.747 PRESSAVG: 3440000 -37.2537 -25.6626 -19.3791 -25.6626 2.42709 10.5343 -19.3791 10.5342 33.0864 GPRESSAVG: 3440000 -37.2605 -25.7199 -19.5618 -25.4251 2.241 10.4935 -19.4903 10.3734 33.2404 TIMING: 3440000 CPU: 9003.28, 0.00256468/step Wall: 9003.28, 0.00256468/step, 4.67341 hours remaining, 207.402344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3440000 630.4624 1771.1221 1756.2384 110.0355 -211785.6482 17930.5543 0.0000 0.0000 34506.0532 -155081.1823 299.2544 -189587.2354 -154992.5737 300.0735 -172.9506 -136.5911 562767.6816 -0.5801 -0.5930 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3440000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3440000 WRITING COORDINATES TO RESTART FILE AT STEP 3440000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3440000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 9007.23 LDB: ============== END OF LOAD BALANCING =============== 9007.23 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9007.23 LDB: ============= START OF LOAD BALANCING ============== 9007.49 LDB: Largest compute 5839 load 0.023245 is 19.4% of average load 0.119659 LDB: Average compute 0.001345 is 1.1% of average load 0.119659 LDB: TIME 9007.49 LOAD: AVG 0.119659 MAX 0.161363 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.328 MB LDB: TIME 9007.49 LOAD: AVG 0.119659 MAX 0.161363 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.449 MB LDB: TIME 9007.49 LOAD: AVG 0.119659 MAX 0.161363 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.449 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9007.49 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9007.5 PRESSURE: 3441000 126.118 -30.9934 103.803 -30.9937 28.47 62.1105 103.803 62.1107 -216.435 GPRESSURE: 3441000 161.145 1.39814 43.6605 -16.4314 79.9399 177.823 172.425 -63.5013 -201.237 PRESSAVG: 3441000 7.83151 17.4042 4.03581 17.4042 16.4087 -2.88885 4.03581 -2.88887 -17.22 GPRESSAVG: 3441000 7.59325 17.2266 4.17733 17.6177 16.808 -2.52573 3.66225 -3.1227 -17.4361 TIMING: 3441000 CPU: 9005.89, 0.00260545/step Wall: 9005.89, 0.00260545/step, 4.74698 hours remaining, 206.988281 MB of memory in use. ENERGY: 3441000 630.3210 1852.0363 1726.8443 94.9442 -212273.5737 18432.6186 0.0000 0.0000 34397.8143 -155138.9950 298.3157 -189536.8093 -155043.6097 299.9553 -20.6158 13.2828 562610.4890 2.3401 2.3217 PRESSURE: 3442000 24.201 -26.4123 13.5278 -26.4135 -133.636 -9.64142 13.5281 -9.64252 -140.983 GPRESSURE: 3442000 76.489 -11.3398 12.006 10.8808 -101.504 -33.7535 -6.67545 35.7586 -127.86 PRESSAVG: 3442000 7.25586 20.7556 -6.90539 20.7556 -13.0332 4.18275 -6.9054 4.18275 -7.32633 GPRESSAVG: 3442000 7.04394 21.2699 -6.71298 20.2757 -13.2299 3.60284 -6.80358 4.4337 -7.17985 TIMING: 3442000 CPU: 9008.45, 0.00256472/step Wall: 9008.45, 0.00256472/step, 4.67207 hours remaining, 207.191406 MB of memory in use. ENERGY: 3442000 598.1797 1808.4035 1719.4971 98.3617 -212645.7139 18178.7303 0.0000 0.0000 34691.8450 -155550.6966 300.8657 -190242.5416 -155454.4288 299.4194 -83.4726 -50.9583 561025.9098 -4.3679 -4.4553 PRESSURE: 3443000 1.77223 88.52 59.4559 88.5205 0.535693 26.3058 59.4577 26.3067 159.042 GPRESSURE: 3443000 61.9698 67.5122 -31.4718 173.519 65.2951 74.8529 134.891 -38.8025 129.551 PRESSAVG: 3443000 7.37105 14.9827 -4.62677 14.9827 -20.0578 -20.631 -4.62675 -20.6311 8.08538 GPRESSAVG: 3443000 7.52437 14.5085 -5.00809 15.5255 -20.1737 -20.2452 -4.34434 -20.9329 7.99205 TIMING: 3443000 CPU: 9011.02, 0.0025682/step Wall: 9011.02, 0.0025682/step, 4.6777 hours remaining, 207.191406 MB of memory in use. ENERGY: 3443000 606.7889 1769.7308 1692.0834 106.1674 -212370.8828 18323.6406 0.0000 0.0000 34269.4656 -155603.0062 297.2026 -189872.4718 -155510.2717 299.2988 53.7834 85.6052 561674.9634 -1.5338 -1.5524 PRESSURE: 3444000 -340.77 124.489 125.362 124.489 23.0627 -14.808 125.363 -14.8052 110.883 GPRESSURE: 3444000 -263.008 26.8134 88.7161 159.154 31.8969 -33.6567 147.436 15.5563 132.155 PRESSAVG: 3444000 -1.64015 9.78591 -7.26236 9.78593 -14.8496 4.10291 -7.26233 4.10294 26.2021 GPRESSAVG: 3444000 -2.17331 10.3398 -7.11873 9.48297 -14.3809 4.40935 -7.04079 4.06837 26.0525 TIMING: 3444000 CPU: 9013.59, 0.00256899/step Wall: 9013.59, 0.00256899/step, 4.67842 hours remaining, 207.191406 MB of memory in use. ENERGY: 3444000 614.3887 1768.1543 1704.1623 105.9148 -212070.4237 18127.4617 0.0000 0.0000 34077.3787 -155672.9633 295.5367 -189750.3420 -155576.4562 298.8701 -68.9415 -32.9853 562671.7192 3.2374 3.1661 LDB: ============= START OF LOAD BALANCING ============== 9017.52 LDB: ============== END OF LOAD BALANCING =============== 9017.52 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9017.52 LDB: ============= START OF LOAD BALANCING ============== 9017.78 LDB: Largest compute 5839 load 0.024946 is 20.8% of average load 0.119664 LDB: Average compute 0.001344 is 1.1% of average load 0.119664 LDB: TIME 9017.78 LOAD: AVG 0.119664 MAX 0.159966 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.559 MB LDB: TIME 9017.78 LOAD: AVG 0.119664 MAX 0.159966 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.762 MB LDB: TIME 9017.78 LOAD: AVG 0.119664 MAX 0.159966 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.762 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9017.78 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9017.79 PRESSURE: 3445000 -297.65 55.0055 -140.107 55.0062 -379.724 -9.71387 -140.109 -9.71433 -187.149 GPRESSURE: 3445000 -210.246 40.4939 -131.211 29.9851 -326.538 88.7058 -161.434 -34.637 -227.183 PRESSAVG: 3445000 -0.159888 6.48496 12.0182 6.485 -23.0936 3.01943 12.0182 3.01948 28.4087 GPRESSAVG: 3445000 -0.0765514 6.16862 12.1432 6.04105 -23.4685 2.88011 11.5125 3.37161 28.691 TIMING: 3445000 CPU: 9016.18, 0.00259183/step Wall: 9016.18, 0.00259183/step, 4.71928 hours remaining, 208.144531 MB of memory in use. ENERGY: 3445000 613.5164 1796.3299 1705.8553 92.3002 -212171.4504 18021.5081 0.0000 0.0000 34477.3173 -155464.6232 299.0052 -189941.9405 -155371.8005 298.4134 -288.1742 -254.6558 563356.0540 1.7184 1.7153 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3445000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3445000 WRITING COORDINATES TO RESTART FILE AT STEP 3445000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3445000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3446000 -114.238 11.4439 26.2214 11.443 -18.9275 -59.8089 26.2215 -59.8078 -53.4532 GPRESSURE: 3446000 -37.7808 9.66123 85.3045 9.22184 29.2544 -49.2542 -23.8729 -36.2119 -82.0104 PRESSAVG: 3446000 1.24163 13.5885 -36.636 13.5885 -46.6611 -23.9645 -36.636 -23.9646 48.9965 GPRESSAVG: 3446000 0.966246 14.2416 -37.063 13.234 -46.4113 -23.5752 -35.9429 -23.9005 49.027 TIMING: 3446000 CPU: 9019.51, 0.0033269/step Wall: 9019.51, 0.0033269/step, 6.0568 hours remaining, 208.347656 MB of memory in use. ENERGY: 3446000 586.7286 1813.0740 1704.8868 108.6173 -212136.8874 18024.5514 0.0000 0.0000 34436.9802 -155462.0490 298.6554 -189899.0292 -155373.9168 298.7707 -62.2063 -30.1789 561698.3938 1.1923 1.1940 PRESSURE: 3447000 -144.45 122.19 -13.1714 122.19 -233.256 115.868 -13.1718 115.866 -380.264 GPRESSURE: 3447000 -135.873 45.6504 -5.02686 100.037 -209.35 138.196 -39.8434 105.074 -303.132 PRESSAVG: 3447000 36.8733 9.77483 -11.5956 9.77485 -34.2234 -20.3235 -11.5956 -20.3235 -11.2347 GPRESSAVG: 3447000 36.8596 9.61723 -11.4466 10.0246 -34.4295 -20.3326 -12.2079 -20.4713 -11.061 TIMING: 3447000 CPU: 9022.09, 0.00257823/step Wall: 9022.09, 0.00257823/step, 4.6931 hours remaining, 208.347656 MB of memory in use. ENERGY: 3447000 608.4275 1794.0454 1720.8340 99.4039 -211379.8772 17575.9825 0.0000 0.0000 34377.1290 -155204.0549 298.1363 -189581.1839 -155116.6039 299.0186 -252.6568 -216.1184 563281.3143 -2.8616 -2.8770 PRESSURE: 3448000 -113.358 36.6101 84.7015 36.6113 63.6669 -46.0678 84.7028 -46.0677 15.4149 GPRESSURE: 3448000 -79.0847 57.8232 33.4335 -77.9736 71.6014 15.6828 93.0047 -12.7634 65.5903 PRESSAVG: 3448000 23.4682 -0.688015 -9.41939 -0.687989 3.16223 11.318 -9.41941 11.3179 -15.3776 GPRESSAVG: 3448000 23.7838 -1.08826 -9.64957 -1.11248 3.15602 11.3608 -8.95792 11.3334 -15.7686 TIMING: 3448000 CPU: 9024.67, 0.0025808/step Wall: 9024.67, 0.0025808/step, 4.69705 hours remaining, 208.347656 MB of memory in use. ENERGY: 3448000 607.3657 1813.4052 1723.0694 108.0605 -211760.0948 18068.1192 0.0000 0.0000 34558.9557 -154881.1191 299.7132 -189440.0748 -154788.0559 300.2773 -11.4254 19.3690 561650.4338 3.7510 3.7237 LDB: ============= START OF LOAD BALANCING ============== 9028.59 LDB: ============== END OF LOAD BALANCING =============== 9028.59 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9028.59 LDB: ============= START OF LOAD BALANCING ============== 9028.85 LDB: Largest compute 5839 load 0.023586 is 19.7% of average load 0.119691 LDB: Average compute 0.001344 is 1.1% of average load 0.119691 LDB: TIME 9028.86 LOAD: AVG 0.119691 MAX 0.160735 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.473 MB LDB: TIME 9028.86 LOAD: AVG 0.119691 MAX 0.160735 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.473 MB LDB: TIME 9028.86 LOAD: AVG 0.119691 MAX 0.160735 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.473 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9028.86 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9028.86 PRESSURE: 3449000 -191.33 -69.2005 108.9 -69.2008 -172.57 -40.7788 108.901 -40.7779 -175.9 GPRESSURE: 3449000 -185.045 -42.8634 154.783 -74.6315 -69.0141 -38.6825 139.229 -14.7858 -169.84 PRESSAVG: 3449000 45.3854 -29.1182 -4.88681 -29.1182 -19.8375 -4.67486 -4.88681 -4.67481 -24.7946 GPRESSAVG: 3449000 45.2275 -28.8717 -4.71413 -28.6628 -19.7483 -4.603 -5.03331 -4.68135 -24.6734 TIMING: 3449000 CPU: 9027.25, 0.00258349/step Wall: 9027.25, 0.00258349/step, 4.70123 hours remaining, 205.753906 MB of memory in use. ENERGY: 3449000 588.0109 1819.1251 1728.2545 102.7681 -211647.2220 18028.6731 0.0000 0.0000 34469.2489 -154911.1415 298.9352 -189380.3904 -154822.9352 300.2542 -179.9333 -141.2996 562444.6127 0.2511 0.2686 PRESSURE: 3450000 267.037 9.28669 -83.1697 9.286 -131.565 -1.58939 -83.1706 -1.58978 -273.159 GPRESSURE: 3450000 277.365 -113.346 -99.6746 68.3637 -108.568 -3.20914 -95.9479 -19.978 -196.211 PRESSAVG: 3450000 15.3616 -30.5982 -1.44614 -30.5981 4.59472 -5.96712 -1.44614 -5.96717 -5.31868 GPRESSAVG: 3450000 15.467 -30.6617 -1.38438 -30.3615 4.28631 -6.19845 -1.87069 -5.98108 -5.0297 TIMING: 3450000 CPU: 9029.82, 0.00257042/step Wall: 9029.82, 0.00257042/step, 4.67674 hours remaining, 206.160156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3450000 593.2147 1806.1488 1704.3792 104.2705 -212242.0568 18345.1007 0.0000 0.0000 34517.1956 -155171.7472 299.3510 -189688.9428 -155075.0616 299.8055 -45.8956 -9.1378 562683.3112 4.8792 4.9079 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3450000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3450000 WRITING COORDINATES TO RESTART FILE AT STEP 3450000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3450000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3451000 15.949 -80.0114 137.644 -80.0117 -227.149 -10.1247 137.644 -10.1251 -85.2618 GPRESSURE: 3451000 48.8763 -22.2168 165.22 -122.741 -171.63 -26.2867 117.83 -16.2073 -69.9585 PRESSAVG: 3451000 -0.339996 -9.41571 -2.86704 -9.41572 -6.50727 1.06995 -2.86702 1.07005 0.851009 GPRESSAVG: 3451000 -0.564229 -9.50819 -2.91775 -9.40427 -6.40899 1.50007 -2.16483 0.844339 1.02318 TIMING: 3451000 CPU: 9032.41, 0.00259318/step Wall: 9032.41, 0.00259318/step, 4.71743 hours remaining, 206.160156 MB of memory in use. ENERGY: 3451000 635.8658 1839.7768 1729.0436 101.1878 -212298.0670 18085.1098 0.0000 0.0000 34409.2445 -155497.8386 298.4148 -189907.0830 -155402.6422 299.5294 -98.8205 -64.2374 563033.8690 -1.9988 -1.9833 PRESSURE: 3452000 27.6023 -33.5283 -54.1904 -33.5279 -54.7753 -126.645 -54.1894 -126.646 -16.7178 GPRESSURE: 3452000 81.4351 -73.0658 16.5833 57.0104 -33.0301 -173.8 -53.2727 -167.457 12.2258 PRESSAVG: 3452000 10.4757 -6.83917 16.5263 -6.83914 7.5415 -25.6408 16.5263 -25.6408 -17.5189 GPRESSAVG: 3452000 10.3525 -6.99202 16.8066 -7.38403 7.57717 -25.7287 16.07 -25.2089 -17.6466 TIMING: 3452000 CPU: 9034.99, 0.00257708/step Wall: 9034.99, 0.00257708/step, 4.68742 hours remaining, 206.160156 MB of memory in use. ENERGY: 3452000 645.7606 1814.6044 1720.2058 96.2404 -212838.8656 18321.9893 0.0000 0.0000 34780.4403 -155459.6249 301.6340 -190240.0652 -155363.3617 299.1507 -14.6302 20.2102 561960.1269 0.1661 0.0944 LDB: ============= START OF LOAD BALANCING ============== 9038.92 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 9038.92 LDB: =============== DONE WITH MIGRATION ================ 9038.92 LDB: ============= START OF LOAD BALANCING ============== 9039.18 LDB: Largest compute 5839 load 0.024894 is 20.8% of average load 0.119640 LDB: Average compute 0.001346 is 1.1% of average load 0.119640 LDB: TIME 9039.18 LOAD: AVG 0.11964 MAX 0.16091 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.98 MB LDB: TIME 9039.18 LOAD: AVG 0.11964 MAX 0.16091 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.105 MB LDB: TIME 9039.18 LOAD: AVG 0.11964 MAX 0.16091 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.105 MB LDB: ============== END OF LOAD BALANCING =============== 9039.18 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9039.19 PRESSURE: 3453000 -161.907 -49.6955 109.1 -49.6948 -79.719 -114.308 109.099 -114.307 277.309 GPRESSURE: 3453000 -93.844 -27.9416 183.34 -86.4049 -28.2079 -104.02 75.3556 -79.0716 263.162 PRESSAVG: 3453000 -3.69104 8.27782 25.9564 8.2778 22.3344 -4.54262 25.9564 -4.5426 -9.58539 GPRESSAVG: 3453000 -3.15944 8.11131 25.8405 8.48706 22.1406 -4.74116 25.99 -4.29983 -9.92742 TIMING: 3453000 CPU: 9037.58, 0.00259115/step Wall: 9037.58, 0.00259115/step, 4.71229 hours remaining, 207.953125 MB of memory in use. ENERGY: 3453000 616.0368 1814.1662 1758.9473 96.2184 -212454.3978 18365.9534 0.0000 0.0000 34443.4025 -155359.6731 298.7110 -189803.0756 -155266.2584 299.5093 11.8944 47.0367 563077.5016 3.0193 3.0179 PRESSURE: 3454000 -55.694 -6.82236 -58.9801 -6.82257 173.482 37.2106 -58.9815 37.2119 59.4917 GPRESSURE: 3454000 -18.7975 11.3871 -28.7019 33.8676 215.03 102.829 -190.765 60.4003 80.9593 PRESSAVG: 3454000 -8.74848 29.7928 -28.7223 29.7928 4.28073 10.0664 -28.7222 10.0664 17.1006 GPRESSAVG: 3454000 -8.95943 29.7956 -28.9136 29.6271 4.43082 10.4509 -28.6474 9.88552 17.108 TIMING: 3454000 CPU: 9040.15, 0.00256621/step Wall: 9040.15, 0.00256621/step, 4.66623 hours remaining, 208.359375 MB of memory in use. ENERGY: 3454000 585.6764 1745.4353 1705.8922 97.8972 -212469.1191 18264.4417 0.0000 0.0000 34394.0309 -155675.7454 298.2829 -190069.7763 -155584.7300 298.8227 59.0934 92.3973 559999.3642 4.2109 4.1931 PRESSURE: 3455000 -66.5037 49.7071 104.666 49.7073 198.007 -20.2196 104.665 -20.2213 -97.607 GPRESSURE: 3455000 -52.5469 122.359 88.8513 51.8057 264.301 -23.0236 172.225 9.01226 -83.8879 PRESSAVG: 3455000 -12.1823 10.2319 -8.22301 10.2319 10.0861 36.7919 -8.22301 36.7919 11.6701 GPRESSAVG: 3455000 -12.2328 10.1414 -8.36012 10.1681 10.1335 36.5836 -8.10533 36.6676 11.6302 TIMING: 3455000 CPU: 9042.72, 0.0025734/step Wall: 9042.72, 0.0025734/step, 4.67859 hours remaining, 208.359375 MB of memory in use. ENERGY: 3455000 635.5860 1823.8568 1720.2354 103.1814 -212377.1004 18190.8321 0.0000 0.0000 34347.1885 -155556.2201 297.8766 -189903.4086 -155466.8501 298.6737 11.2989 42.6221 561794.6208 3.1913 3.1770 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3455000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3455000 WRITING COORDINATES TO RESTART FILE AT STEP 3455000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3455000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3456000 13.2208 132.189 -67.5388 132.189 -155.509 169.242 -67.5386 169.243 266.169 GPRESSURE: 3456000 60.1989 126.367 -67.3618 258.254 -141.003 111.373 -43.0812 176.737 305.426 PRESSAVG: 3456000 45.2521 27.042 5.65125 27.0421 -18.7802 27.3851 5.65126 27.3851 -13.5721 GPRESSAVG: 3456000 45.2497 27.2157 5.61019 26.6771 -19.2338 27.5408 5.85647 27.4185 -13.3881 TIMING: 3456000 CPU: 9045.31, 0.00258606/step Wall: 9045.31, 0.00258606/step, 4.70089 hours remaining, 208.359375 MB of memory in use. ENERGY: 3456000 613.2279 1790.5537 1710.0680 105.4437 -212405.1867 18363.7655 0.0000 0.0000 34473.0835 -155349.0444 298.9685 -189822.1279 -155249.6441 298.5458 41.2938 74.8741 561859.7907 4.2999 4.2093 LDB: ============= START OF LOAD BALANCING ============== 9049.23 LDB: ============== END OF LOAD BALANCING =============== 9049.23 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9049.23 LDB: ============= START OF LOAD BALANCING ============== 9049.49 LDB: Largest compute 5839 load 0.024769 is 20.7% of average load 0.119655 LDB: Average compute 0.001346 is 1.1% of average load 0.119655 LDB: TIME 9049.49 LOAD: AVG 0.119655 MAX 0.161743 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.953 MB LDB: TIME 9049.49 LOAD: AVG 0.119655 MAX 0.161743 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.156 MB LDB: TIME 9049.49 LOAD: AVG 0.119655 MAX 0.161743 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.156 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9049.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9049.5 PRESSURE: 3457000 236.38 17.0946 -19.8359 17.0947 273.931 134.663 -19.8357 134.663 -134.395 GPRESSURE: 3457000 234.615 -11.4286 -72.4155 4.04272 292.18 36.3735 -84.7203 232.552 -54.2559 PRESSAVG: 3457000 27.2178 13.1495 9.96759 13.1495 -7.14296 -21.6553 9.96756 -21.6554 -29.4457 GPRESSAVG: 3457000 27.1364 12.6181 10.036 13.7908 -6.95201 -21.4375 9.52092 -21.3635 -29.6316 TIMING: 3457000 CPU: 9047.89, 0.00258282/step Wall: 9047.89, 0.00258282/step, 4.69428 hours remaining, 205.527344 MB of memory in use. ENERGY: 3457000 597.4217 1800.1648 1692.8936 103.4546 -212639.4644 18524.8301 0.0000 0.0000 34342.1068 -155578.5929 297.8326 -189920.6997 -155475.1927 298.6002 125.3054 157.5129 560836.8036 -3.1236 -3.1491 PRESSURE: 3458000 -66.6164 4.53777 -73.3449 4.53842 36.5241 57.5315 -73.3436 57.5303 -275.809 GPRESSURE: 3458000 -48.3331 -12.641 -80.1799 50.3685 51.7444 71.4278 -48.671 46.0531 -202.383 PRESSAVG: 3458000 -16.4317 8.7419 1.3619 8.74191 -6.76079 -31.6856 1.36189 -31.6856 20.5138 GPRESSAVG: 3458000 -16.4407 8.68424 1.40452 8.46694 -6.54596 -31.3856 1.36039 -31.9498 20.5352 TIMING: 3458000 CPU: 9050.46, 0.00256514/step Wall: 9050.46, 0.00256514/step, 4.66144 hours remaining, 205.527344 MB of memory in use. ENERGY: 3458000 597.0370 1752.3916 1711.6125 103.8947 -212213.5022 18103.7954 0.0000 0.0000 34418.0479 -155526.7229 298.4912 -189944.7709 -155426.6718 298.7080 -101.9669 -66.3240 562601.1612 -0.8929 -0.8172 PRESSURE: 3459000 -77.715 -32.1037 44.4953 -32.1053 -375.59 -24.919 44.4966 -24.9187 34.5977 GPRESSURE: 3459000 11.7866 -100.496 -0.902863 14.0637 -288.514 4.8968 126.053 -16.4839 -21.262 PRESSAVG: 3459000 7.02033 -17.6185 -29.2378 -17.6185 -0.855753 -8.84653 -29.2378 -8.84655 17.1576 GPRESSAVG: 3459000 7.02598 -18.2476 -29.018 -17.1057 -0.935678 -9.20598 -29.3135 -8.54708 17.2721 TIMING: 3459000 CPU: 9053.02, 0.00256104/step Wall: 9053.02, 0.00256104/step, 4.65327 hours remaining, 205.527344 MB of memory in use. ENERGY: 3459000 601.2716 1768.5961 1728.1885 104.7847 -212730.8881 18245.9433 0.0000 0.0000 34459.1398 -155822.9642 298.8475 -190282.1040 -155730.9648 298.1844 -139.5690 -99.3299 562180.6110 7.7741 7.7875 PRESSURE: 3460000 63.9377 -57.714 -131.079 -57.7149 -202.86 17.502 -131.08 17.502 -52.5192 GPRESSURE: 3460000 119.593 -71.406 -65.9193 -62.8171 -166.837 2.42002 -185.721 52.5312 -45.6185 PRESSAVG: 3460000 43.5832 10.2404 -8.23374 10.2403 -8.54235 -13.9578 -8.23374 -13.9578 -5.10869 GPRESSAVG: 3460000 43.9044 10.6513 -8.47339 9.95051 -8.62607 -13.5425 -8.1793 -14.0198 -5.355 TIMING: 3460000 CPU: 9055.59, 0.00256951/step Wall: 9055.59, 0.00256951/step, 4.66793 hours remaining, 205.527344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3460000 594.6295 1818.7324 1729.2658 115.0836 -212806.6418 18276.4294 0.0000 0.0000 34592.0498 -155680.4512 300.0002 -190272.5011 -155577.1029 298.2253 -63.8137 -30.9542 561942.5152 9.9774 9.9744 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3460000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3460000 WRITING COORDINATES TO RESTART FILE AT STEP 3460000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3460000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 9059.61 LDB: ============== END OF LOAD BALANCING =============== 9059.61 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9059.61 LDB: ============= START OF LOAD BALANCING ============== 9059.87 LDB: Largest compute 5839 load 0.024978 is 20.9% of average load 0.119687 LDB: Average compute 0.001344 is 1.1% of average load 0.119687 LDB: TIME 9059.87 LOAD: AVG 0.119687 MAX 0.160906 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.574 MB LDB: TIME 9059.87 LOAD: AVG 0.119687 MAX 0.160906 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.777 MB LDB: TIME 9059.87 LOAD: AVG 0.119687 MAX 0.160906 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.777 MB LDB: ============== END OF LOAD BALANCING =============== 9059.87 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9059.88 PRESSURE: 3461000 239.105 198.912 124.132 198.912 65.6651 -63.4469 124.132 -63.4472 101.618 GPRESSURE: 3461000 265.079 156.286 117.811 131.984 105.634 -66.835 78.2746 -128.648 146.688 PRESSAVG: 3461000 30.1777 9.56186 -6.12364 9.56187 -11.8689 -2.83521 -6.12365 -2.83522 -1.89294 GPRESSAVG: 3461000 30.1216 9.36229 -6.27316 9.53356 -11.901 -2.97042 -5.54603 -2.98703 -1.80937 TIMING: 3461000 CPU: 9058.26, 0.0026785/step Wall: 9058.26, 0.0026785/step, 4.8652 hours remaining, 208.347656 MB of memory in use. ENERGY: 3461000 633.7420 1834.8507 1741.2087 115.0652 -212615.8455 18445.2968 0.0000 0.0000 34623.3171 -155222.3650 300.2714 -189845.6821 -155133.2456 299.2466 135.4627 172.4668 562711.2240 5.4720 5.4704 PRESSURE: 3462000 -24.5922 137.644 72.2593 137.644 86.092 27.3755 72.2586 27.3759 13.054 GPRESSURE: 3462000 83.0856 185.658 -16.4065 104.843 44.9925 110.808 204.779 -15.0035 37.8794 PRESSAVG: 3462000 6.84329 -14.6788 -5.60033 -14.6788 -29.0697 0.414011 -5.60035 0.413996 19.6775 GPRESSAVG: 3462000 6.82108 -14.5591 -5.09732 -14.7408 -29.1331 0.22093 -6.10275 0.526438 19.6749 TIMING: 3462000 CPU: 9060.84, 0.00257149/step Wall: 9060.84, 0.00257149/step, 4.6701 hours remaining, 208.769531 MB of memory in use. ENERGY: 3462000 612.2527 1825.1440 1708.3400 99.1031 -212634.9888 18266.6773 0.0000 0.0000 34544.8984 -155578.5733 299.5913 -190123.4717 -155478.5829 299.3983 24.8513 55.3192 561153.2069 -0.8497 -0.8790 PRESSURE: 3463000 -113.412 55.8157 -98.8485 55.8152 -37.8301 -42.5884 -98.8483 -42.5887 -467.115 GPRESSURE: 3463000 -86.8544 45.801 -54.2724 62.134 12.3269 33.105 -162.759 -95.5749 -450.095 PRESSAVG: 3463000 29.0014 18.7959 -49.9566 18.7959 -12.4437 -20.655 -49.9566 -20.655 -11.8259 GPRESSAVG: 3463000 28.9019 18.9086 -49.993 18.7875 -12.2775 -20.3555 -49.8052 -20.8657 -11.8419 TIMING: 3463000 CPU: 9063.4, 0.0025663/step Wall: 9063.4, 0.0025663/step, 4.65997 hours remaining, 208.859375 MB of memory in use. ENERGY: 3463000 621.2537 1840.7406 1692.4883 101.2908 -212703.7026 18160.7714 0.0000 0.0000 34628.1064 -155659.0513 300.3129 -190287.1577 -155577.1618 298.7845 -206.1191 -174.8740 561698.6082 1.5772 1.5942 PRESSURE: 3464000 -7.55646 87.7869 145.706 87.7871 -254.888 -55.5067 145.704 -55.5069 -98.7044 GPRESSURE: 3464000 32.5109 46.3097 154.599 61.5995 -241.086 -2.78062 137.379 -117.595 -44.1807 PRESSAVG: 3464000 7.50724 -1.60449 -18.9532 -1.60451 7.90343 -23.8276 -18.9532 -23.8276 -8.17529 GPRESSAVG: 3464000 7.69313 -1.28385 -18.7168 -1.71424 7.82094 -24.3406 -18.6029 -23.5385 -8.1962 TIMING: 3464000 CPU: 9065.97, 0.0025633/step Wall: 9065.97, 0.0025633/step, 4.65381 hours remaining, 208.859375 MB of memory in use. ENERGY: 3464000 603.9645 1813.6546 1720.3320 94.3011 -212029.3354 17873.9827 0.0000 0.0000 34555.6839 -155367.4166 299.6848 -189923.1005 -155273.2067 298.7170 -120.3830 -84.2518 560666.4160 2.4118 2.4393 LDB: ============= START OF LOAD BALANCING ============== 9069.89 LDB: ============== END OF LOAD BALANCING =============== 9069.89 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9069.89 LDB: ============= START OF LOAD BALANCING ============== 9070.15 LDB: Largest compute 5839 load 0.025369 is 21.2% of average load 0.119688 LDB: Average compute 0.001339 is 1.1% of average load 0.119688 LDB: TIME 9070.15 LOAD: AVG 0.119688 MAX 0.162133 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.785 MB LDB: TIME 9070.15 LOAD: AVG 0.119688 MAX 0.162133 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.836 MB LDB: TIME 9070.15 LOAD: AVG 0.119688 MAX 0.162133 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.836 MB LDB: ============== END OF LOAD BALANCING =============== 9070.15 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9070.16 PRESSURE: 3465000 -27.6608 56.3748 -116.813 56.3751 -16.83 -175.684 -116.813 -175.685 167.376 GPRESSURE: 3465000 -3.89299 76.4909 -89.6826 10.5422 24.9174 -190.956 -77.4562 -65.4379 206.179 PRESSAVG: 3465000 23.0805 12.7748 1.09252 12.7748 10.8909 -5.83141 1.09251 -5.83143 -32.2305 GPRESSAVG: 3465000 23.2921 12.5464 1.3716 13.1257 10.8165 -5.79318 0.959147 -5.20684 -32.0683 TIMING: 3465000 CPU: 9068.55, 0.00258439/step Wall: 9068.55, 0.00258439/step, 4.69138 hours remaining, 210.789062 MB of memory in use. ENERGY: 3465000 627.4164 1809.3010 1722.7409 96.4133 -212661.5376 18265.5645 0.0000 0.0000 34481.3601 -155658.7414 299.0402 -190140.1015 -155563.3672 298.8971 40.9618 75.7344 559439.7546 0.5803 0.6801 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3465000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3465000 WRITING COORDINATES TO RESTART FILE AT STEP 3465000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3465000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3466000 222.817 9.73886 -61.1708 9.7396 378.327 188.26 -61.1706 188.261 347.412 GPRESSURE: 3466000 263.725 60.1831 -74.1202 -58.668 447.051 225.341 -45.5509 107.857 335.277 PRESSAVG: 3466000 11.6847 10.4809 -6.00906 10.4809 -4.98856 1.93271 -6.00908 1.93272 -4.89507 GPRESSAVG: 3466000 11.2409 10.446 -5.9998 10.2534 -4.87764 2.15601 -5.93595 1.36784 -4.63551 TIMING: 3466000 CPU: 9071.15, 0.00260051/step Wall: 9071.15, 0.00260051/step, 4.71992 hours remaining, 210.925781 MB of memory in use. ENERGY: 3466000 556.9913 1768.3895 1734.0728 104.7436 -212837.1932 18649.3612 0.0000 0.0000 34273.0976 -155750.5373 297.2341 -190023.6348 -155652.8682 298.5135 316.1853 348.6842 559673.6739 0.6003 0.5759 PRESSURE: 3467000 80.6349 220.554 -85.3438 220.554 -126.885 33.852 -85.3427 33.8527 -53.4154 GPRESSURE: 3467000 92.6218 269.992 2.62484 172.802 -83.7543 2.96929 -205.367 41.7408 -11.0476 PRESSAVG: 3467000 67.6686 5.52332 0.0899885 5.52333 -46.7972 -2.80614 0.0900149 -2.80611 -2.33479 GPRESSAVG: 3467000 67.9072 5.29117 -0.294324 5.62557 -46.9498 -2.51318 0.344204 -3.03312 -2.30754 TIMING: 3467000 CPU: 9073.72, 0.00257305/step Wall: 9073.72, 0.00257305/step, 4.66938 hours remaining, 211.148438 MB of memory in use. ENERGY: 3467000 589.4887 1724.2102 1702.1600 108.4045 -212925.1507 18374.1484 0.0000 0.0000 34630.2811 -155796.4578 300.3318 -190426.7389 -155699.4041 298.4248 -33.2219 -0.7267 560981.2442 6.1789 6.2166 PRESSURE: 3468000 326.146 -72.4971 58.7697 -72.4973 41.995 -53.0741 58.77 -53.0723 26.5182 GPRESSURE: 3468000 366.317 -24.4194 50.6138 37.0248 42.197 -48.7069 19.3508 -99.3429 81.6878 PRESSAVG: 3468000 20.7488 12.0613 -9.86525 12.0614 -7.29301 10.1232 -9.86523 10.1232 -15.1637 GPRESSAVG: 3468000 20.5983 12.1741 -9.58501 11.8438 -7.2668 10.1687 -10.282 9.64014 -15.1133 TIMING: 3468000 CPU: 9076.31, 0.00258688/step Wall: 9076.31, 0.00258688/step, 4.69374 hours remaining, 211.148438 MB of memory in use. ENERGY: 3468000 597.1061 1787.3703 1694.1288 98.8272 -212984.1209 18576.4493 0.0000 0.0000 34248.8174 -155981.4217 297.0235 -190230.2391 -155889.4242 298.2956 131.5530 163.4007 562903.3952 -0.5693 -0.5939 LDB: ============= START OF LOAD BALANCING ============== 9080.24 LDB: ============== END OF LOAD BALANCING =============== 9080.24 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9080.24 LDB: ============= START OF LOAD BALANCING ============== 9080.5 LDB: Largest compute 5839 load 0.024691 is 20.6% of average load 0.119739 LDB: Average compute 0.001339 is 1.1% of average load 0.119739 LDB: TIME 9080.5 LOAD: AVG 0.119739 MAX 0.160981 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.742 MB LDB: TIME 9080.5 LOAD: AVG 0.119739 MAX 0.160981 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.809 MB LDB: TIME 9080.5 LOAD: AVG 0.119739 MAX 0.160981 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.809 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9080.51 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9080.51 PRESSURE: 3469000 -49.9522 49.1203 -34.4461 49.1196 -82.3268 15.0535 -34.4465 15.0543 -256.346 GPRESSURE: 3469000 -29.4775 56.9305 -13.7384 70.8968 -71.2396 21.3418 -16.0684 13.5901 -191.516 PRESSAVG: 3469000 -40.8174 13.1392 11.4084 13.1392 9.3273 -2.76859 11.4084 -2.76861 18.0907 GPRESSAVG: 3469000 -40.4642 12.7044 11.0347 13.4326 9.24809 -3.12566 11.5681 -2.24308 18.0735 TIMING: 3469000 CPU: 9078.9, 0.00259075/step Wall: 9078.9, 0.00259075/step, 4.70005 hours remaining, 206.828125 MB of memory in use. ENERGY: 3469000 589.7413 1836.2617 1712.4118 103.3217 -212148.9949 17996.2667 0.0000 0.0000 34280.4813 -155630.5104 297.2981 -189910.9917 -155538.0181 298.2233 -129.5418 -97.4111 562729.8158 -4.4664 -4.3809 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3470000 WRITING COORDINATES TO RESTART FILE AT STEP 3470000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3470000 173.176 -6.87043 -19.8569 -6.86975 -195.417 -43.1446 -19.8577 -43.1447 133.407 GPRESSURE: 3470000 170.896 44.6127 -83.5007 -0.878452 -87.1956 -24.8234 33.483 -124.693 131.868 PRESSAVG: 3470000 34.7434 -8.49766 -33.2858 -8.49771 -3.65139 7.03925 -33.2858 7.03921 -31.2721 GPRESSAVG: 3470000 34.5558 -8.14436 -32.9445 -9.27744 -3.68893 7.24257 -33.2279 7.11801 -31.1562 TIMING: 3470000 CPU: 9081.49, 0.00258975/step Wall: 9081.49, 0.00258975/step, 4.69752 hours remaining, 206.953125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3470000 572.0331 1827.9050 1732.0218 110.0730 -212338.0604 18343.3372 0.0000 0.0000 34312.0838 -155440.6065 297.5722 -189752.6903 -155343.3830 298.1122 37.0552 71.8562 562486.5702 -0.0600 -0.0965 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3470000 WRITING VELOCITIES TO RESTART FILE AT STEP 3470000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3471000 -101.125 202.643 77.7784 202.642 -171.591 208.651 77.7785 208.651 91.7075 GPRESSURE: 3471000 -65.506 178.191 -7.45435 189.842 -136.426 169.209 80.1186 165.723 128.264 PRESSAVG: 3471000 51.955 -4.30802 -23.3461 -4.30801 -53.8687 17.5269 -23.3461 17.5268 -20.5442 GPRESSAVG: 3471000 51.9551 -4.35817 -23.4462 -3.9552 -53.9656 17.1031 -23.6908 17.6875 -20.5871 TIMING: 3471000 CPU: 9084.06, 0.00256962/step Wall: 9084.06, 0.00256962/step, 4.66029 hours remaining, 206.953125 MB of memory in use. ENERGY: 3471000 588.3593 1774.9477 1724.1163 102.6217 -212551.4184 18325.3310 0.0000 0.0000 34558.5666 -155477.4757 299.7098 -190036.0423 -155379.6991 298.6138 -60.3364 -24.5559 560977.7932 -7.4859 -7.5325 PRESSURE: 3472000 216.364 -108.56 -32.2666 -108.56 9.65941 52.4427 -32.2657 52.4409 86.5417 GPRESSURE: 3472000 233.733 -76.5133 -37.7971 -120.208 29.0336 23.4077 -60.995 83.8868 143.131 PRESSAVG: 3472000 -0.895724 -22.4376 -32.5007 -22.4376 -17.5603 -0.376933 -32.5007 -0.376942 5.39665 GPRESSAVG: 3472000 -1.07654 -22.2201 -32.4633 -22.2621 -17.2345 -0.494843 -32.645 -0.532075 5.32141 TIMING: 3472000 CPU: 9086.63, 0.0025676/step Wall: 9086.63, 0.0025676/step, 4.65591 hours remaining, 206.953125 MB of memory in use. ENERGY: 3472000 607.9155 1810.6449 1741.5006 90.5024 -212593.2204 18296.7096 0.0000 0.0000 34884.3037 -155161.6437 302.5348 -190045.9474 -155063.7829 299.6564 104.1885 135.2991 560037.2128 -4.3531 -4.3299 LDB: ============= START OF LOAD BALANCING ============== 9090.55 LDB: ============== END OF LOAD BALANCING =============== 9090.55 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9090.55 LDB: ============= START OF LOAD BALANCING ============== 9090.81 LDB: Largest compute 5839 load 0.023653 is 19.8% of average load 0.119655 LDB: Average compute 0.001336 is 1.1% of average load 0.119655 LDB: TIME 9090.81 LOAD: AVG 0.119655 MAX 0.159313 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.188 MB LDB: TIME 9090.81 LOAD: AVG 0.119655 MAX 0.159313 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.191 MB LDB: TIME 9090.81 LOAD: AVG 0.119655 MAX 0.159313 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.191 MB LDB: ============== END OF LOAD BALANCING =============== 9090.81 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9090.82 PRESSURE: 3473000 338.764 32.8542 -83.3772 32.8546 117.802 -7.10462 -83.3773 -7.10434 -2.15062 GPRESSURE: 3473000 330.72 17.7286 -47.8779 23.1117 166.736 -53.6468 -143.95 -19.2153 57.7086 PRESSAVG: 3473000 -5.68351 -1.25062 25.3669 -1.25064 27.3979 -33.3014 25.3669 -33.3014 -3.40271 GPRESSAVG: 3473000 -5.32362 -1.85636 25.1458 -0.752694 27.3376 -33.04 25.5623 -33.1775 -3.53229 TIMING: 3473000 CPU: 9089.21, 0.00258033/step Wall: 9089.21, 0.00258033/step, 4.67829 hours remaining, 207.187500 MB of memory in use. ENERGY: 3473000 597.4594 1853.6601 1728.5368 92.9190 -212474.6565 18437.2219 0.0000 0.0000 34789.8038 -154975.0554 301.7152 -189764.8593 -154880.2511 300.1775 151.4718 185.0547 561163.2872 6.1039 6.1606 PRESSURE: 3474000 101.25 -22.0879 -14.3083 -22.0885 -185.492 141.918 -14.3057 141.918 19.2175 GPRESSURE: 3474000 159.85 4.32053 -104.533 -88.681 -173.964 98.6591 61.5646 92.3941 46.0195 PRESSAVG: 3474000 6.7968 -9.35176 -12.6844 -9.35175 -7.11265 -15.4668 -12.6844 -15.4669 1.96068 GPRESSAVG: 3474000 6.50889 -9.02206 -12.8279 -9.47702 -6.939 -15.7644 -12.4244 -14.9766 2.14499 TIMING: 3474000 CPU: 9091.77, 0.00256655/step Wall: 9091.77, 0.00256655/step, 4.65258 hours remaining, 207.593750 MB of memory in use. ENERGY: 3474000 631.1718 1805.2227 1711.5325 108.6979 -212595.3653 18441.0399 0.0000 0.0000 34528.8592 -155368.8413 299.4522 -189897.7005 -155275.0447 299.7991 -21.6745 10.6351 560643.4113 0.5483 0.5716 PRESSURE: 3475000 -106.837 98.596 44.3061 98.5957 -82.8497 -157.396 44.3066 -157.395 -95.2868 GPRESSURE: 3475000 -37.3029 50.9856 45.4716 116.687 -56.352 -143.735 61.4169 -158.909 -93.4445 PRESSAVG: 3475000 -20.1206 3.55278 17.3456 3.5528 34.7811 0.251383 17.3456 0.251372 -4.95362 GPRESSAVG: 3475000 -19.8375 3.40585 17.1709 3.35919 34.6055 0.605178 17.2666 -0.503861 -4.78652 TIMING: 3475000 CPU: 9094.34, 0.00256512/step Wall: 9094.34, 0.00256512/step, 4.64929 hours remaining, 207.593750 MB of memory in use. ENERGY: 3475000 604.7076 1840.1793 1705.8163 104.2476 -212439.5132 18081.5311 0.0000 0.0000 34459.5703 -155643.4611 298.8513 -190103.0314 -155555.7427 298.4763 -94.9912 -62.3664 561259.4967 3.2356 3.3272 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3475000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3475000 WRITING COORDINATES TO RESTART FILE AT STEP 3475000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3475000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3476000 -271.726 76.5004 -42.9836 76.5016 -246.116 -19.2321 -42.9837 -19.2338 -299.485 GPRESSURE: 3476000 -180.759 71.1921 -8.20091 30.7921 -232.596 -93.764 -33.6905 82.7134 -305.965 PRESSAVG: 3476000 -19.9572 10.4095 14.0274 10.4095 30.4974 -4.69757 14.0274 -4.6976 13.5949 GPRESSAVG: 3476000 -20.1629 10.6958 14.01 10.2362 30.5258 -5.31015 14.0501 -4.26376 13.6739 TIMING: 3476000 CPU: 9097, 0.00266398/step Wall: 9097, 0.00266398/step, 4.82772 hours remaining, 207.593750 MB of memory in use. ENERGY: 3476000 614.6902 1776.1066 1735.6707 118.2651 -212571.1581 18027.3969 0.0000 0.0000 34428.5895 -155870.4390 298.5826 -190299.0286 -155778.9584 298.4461 -272.4424 -239.7732 563319.4142 8.0451 8.0123 LDB: ============= START OF LOAD BALANCING ============== 9100.93 LDB: ============== END OF LOAD BALANCING =============== 9100.93 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9100.93 LDB: ============= START OF LOAD BALANCING ============== 9101.19 LDB: Largest compute 5839 load 0.025761 is 21.5% of average load 0.119690 LDB: Average compute 0.001337 is 1.1% of average load 0.119690 LDB: TIME 9101.19 LOAD: AVG 0.11969 MAX 0.16057 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.676 MB LDB: TIME 9101.19 LOAD: AVG 0.11969 MAX 0.16057 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.676 MB LDB: TIME 9101.19 LOAD: AVG 0.11969 MAX 0.16057 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.676 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9101.19 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9101.2 PRESSURE: 3477000 164.834 -38.5469 105.651 -38.5462 299.206 -45.9972 105.651 -45.9973 -73.0781 GPRESSURE: 3477000 195.658 5.63534 105.36 -27.0066 318.737 -94.2596 11.8473 -34.2123 -19.5834 PRESSAVG: 3477000 21.6182 40.2558 -13.115 40.2558 -11.5084 0.792549 -13.115 0.792546 -34.844 GPRESSAVG: 3477000 21.6225 40.1122 -12.78 40.4335 -11.425 1.01283 -13.1362 0.434174 -34.8326 TIMING: 3477000 CPU: 9099.59, 0.00258735/step Wall: 9099.59, 0.00258735/step, 4.68813 hours remaining, 207.031250 MB of memory in use. ENERGY: 3477000 592.9866 1766.6575 1702.9178 103.2635 -213098.7727 18615.5627 0.0000 0.0000 34620.6266 -155696.7580 300.2480 -190317.3846 -155596.9028 298.3594 130.3207 164.9373 559739.0585 -8.2447 -8.2117 PRESSURE: 3478000 218.27 75.4584 15.6889 75.4578 145.518 -30.6147 15.6898 -30.6158 16.0931 GPRESSURE: 3478000 281.637 62.7411 -7.19584 125.176 223.579 -97.5756 22.1145 -55.037 -18.6126 PRESSAVG: 3478000 -27.6653 1.76711 13.615 1.76711 38.3859 -6.45225 13.6149 -6.45222 -0.0958533 GPRESSAVG: 3478000 -27.7681 1.08637 13.0909 2.18618 38.7175 -6.43778 13.3207 -6.68576 -0.26279 TIMING: 3478000 CPU: 9102.16, 0.00257313/step Wall: 9102.16, 0.00257313/step, 4.66166 hours remaining, 207.046875 MB of memory in use. ENERGY: 3478000 584.5793 1789.2554 1712.0433 106.5083 -212396.2410 18211.0892 0.0000 0.0000 34455.3210 -155537.4444 298.8144 -189992.7654 -155445.1902 298.2192 126.6271 162.2013 558866.8381 3.5416 3.5622 PRESSURE: 3479000 79.2055 -3.11812 -152.854 -3.11804 33.2043 -76.5213 -152.854 -76.5226 -101.773 GPRESSURE: 3479000 97.8803 69.3391 -138.289 -80.0994 52.1851 -66.3065 -248.9 -109.227 -50.0209 PRESSAVG: 3479000 -5.87693 -2.0104 8.73222 -2.01037 20.8664 -9.87794 8.73226 -9.87796 4.27174 GPRESSAVG: 3479000 -5.64286 -1.89692 9.34309 -1.98555 20.8864 -10.0509 8.29452 -9.95508 4.18476 TIMING: 3479000 CPU: 9104.74, 0.00257657/step Wall: 9104.74, 0.00257657/step, 4.66717 hours remaining, 207.046875 MB of memory in use. ENERGY: 3479000 616.4308 1865.5040 1706.9837 105.5349 -212584.5907 18191.3415 0.0000 0.0000 34618.1820 -155480.6139 300.2268 -190098.7959 -155386.7291 299.3831 3.5455 33.3482 559428.8167 6.4204 6.4761 PRESSURE: 3480000 73.5653 151.177 134.199 151.176 105.566 109.497 134.2 109.497 101.375 GPRESSURE: 3480000 98.9421 154.875 80.6482 198.267 137.377 169.079 128.606 132.24 162.943 PRESSAVG: 3480000 1.9031 -13.7641 -26.9891 -13.764 1.94243 41.822 -26.9891 41.822 -10.2889 GPRESSAVG: 3480000 1.77827 -13.5098 -27.0761 -13.9989 1.60801 41.9201 -26.7608 42.2236 -9.99562 TIMING: 3480000 CPU: 9107.33, 0.00259036/step Wall: 9107.33, 0.00259036/step, 4.69143 hours remaining, 207.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3480000 592.2868 1758.4661 1720.3577 102.6286 -212423.2531 18431.2287 0.0000 0.0000 34424.9065 -155393.3787 298.5506 -189818.2853 -155302.5278 298.9756 93.5023 133.0873 561416.3085 -2.1478 -2.2031 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3480000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3480000 WRITING COORDINATES TO RESTART FILE AT STEP 3480000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3480000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 9111.28 LDB: ============== END OF LOAD BALANCING =============== 9111.28 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9111.28 LDB: ============= START OF LOAD BALANCING ============== 9111.54 LDB: Largest compute 5839 load 0.023530 is 19.7% of average load 0.119626 LDB: Average compute 0.001337 is 1.1% of average load 0.119626 LDB: TIME 9111.54 LOAD: AVG 0.119626 MAX 0.161599 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.621 MB LDB: TIME 9111.54 LOAD: AVG 0.119626 MAX 0.161599 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.684 MB LDB: TIME 9111.54 LOAD: AVG 0.119626 MAX 0.161599 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.684 MB LDB: ============== END OF LOAD BALANCING =============== 9111.54 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9111.55 PRESSURE: 3481000 -116.042 93.4536 -90.4417 93.4542 -252.728 1.75654 -90.4422 1.757 -311.648 GPRESSURE: 3481000 -91.9062 84.7249 -122.184 53.1446 -231.236 123.661 -30.7352 -12.8309 -259.632 PRESSAVG: 3481000 -45.0883 0.922197 -13.434 0.922188 -23.7809 12.5212 -13.434 12.5212 54.1984 GPRESSAVG: 3481000 -45.0658 0.62888 -13.4506 0.671607 -23.8374 12.121 -12.9419 12.9259 54.1778 TIMING: 3481000 CPU: 9109.93, 0.00260375/step Wall: 9109.93, 0.00260375/step, 4.71496 hours remaining, 207.187500 MB of memory in use. ENERGY: 3481000 625.5470 1760.9830 1718.7789 99.5272 -211907.1243 17899.3652 0.0000 0.0000 34439.4295 -155363.4935 298.6766 -189802.9230 -155272.0218 299.2573 -226.8060 -194.2581 562240.2839 -4.8903 -4.9085 PRESSURE: 3482000 -26.4283 -76.9864 -60.6425 -76.9875 50.16 120.054 -60.642 120.056 202.408 GPRESSURE: 3482000 0.114017 -57.3951 42.9502 -22.0646 67.2745 114.44 -117.094 103.851 262.391 PRESSAVG: 3482000 26.8435 -14.2029 -12.4608 -14.2029 -10.1533 2.29314 -12.4608 2.29312 -18.7157 GPRESSAVG: 3482000 27.085 -13.9214 -12.2163 -14.0787 -10.2933 2.96463 -12.6912 1.36893 -18.7409 TIMING: 3482000 CPU: 9112.5, 0.00256603/step Wall: 9112.5, 0.00256603/step, 4.64594 hours remaining, 207.515625 MB of memory in use. ENERGY: 3482000 589.4414 1760.0675 1690.0738 108.3562 -212107.4808 18331.5722 0.0000 0.0000 34439.3475 -155188.6221 298.6759 -189627.9696 -155085.9757 299.5470 75.3801 109.9265 563653.9272 -0.6752 -0.6497 PRESSURE: 3483000 106.995 -140.113 -108.457 -140.114 -442.005 57.0079 -108.456 57.0082 -348.905 GPRESSURE: 3483000 112.564 -146.547 -125.66 -117.107 -383.958 45.5295 -31.3623 139.478 -316.755 PRESSAVG: 3483000 7.04842 -33.6657 -15.1441 -33.6657 9.64749 15.4596 -15.144 15.4596 -4.34319 GPRESSAVG: 3483000 6.76642 -33.8205 -15.4404 -33.5149 9.88455 14.8844 -15.4267 15.691 -4.46714 TIMING: 3483000 CPU: 9115.07, 0.00257019/step Wall: 9115.07, 0.00257019/step, 4.65276 hours remaining, 207.515625 MB of memory in use. ENERGY: 3483000 603.4817 1774.5553 1736.1676 106.0157 -211657.0262 17712.3549 0.0000 0.0000 34480.4678 -155243.9830 299.0325 -189724.4508 -155151.3761 299.7741 -227.9719 -196.0497 561705.2280 4.1176 4.0613 PRESSURE: 3484000 -233.951 -25.5055 -38.9483 -25.5048 -270.612 -159.439 -38.9478 -159.44 -215.824 GPRESSURE: 3484000 -230.549 40.5225 -69.9005 -82.0113 -196.15 -233.067 -34.1537 -118.578 -200.441 PRESSAVG: 3484000 -37.9732 -10.919 -13.7664 -10.919 23.0068 -18.8713 -13.7664 -18.8713 24.8976 GPRESSAVG: 3484000 -38.0151 -10.3087 -13.5286 -11.1009 23.018 -19.0528 -13.7099 -18.6289 24.9138 TIMING: 3484000 CPU: 9117.65, 0.00257501/step Wall: 9117.65, 0.00257501/step, 4.66077 hours remaining, 207.515625 MB of memory in use. ENERGY: 3484000 603.7158 1855.4056 1724.4133 93.6118 -212199.7789 18000.1831 0.0000 0.0000 34645.9115 -155276.5378 300.4673 -189922.4493 -155182.5106 299.9716 -240.1287 -209.0469 562962.5190 3.3104 3.3056 LDB: ============= START OF LOAD BALANCING ============== 9121.57 LDB: ============== END OF LOAD BALANCING =============== 9121.57 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9121.57 LDB: ============= START OF LOAD BALANCING ============== 9121.83 LDB: Largest compute 5839 load 0.023112 is 19.3% of average load 0.119640 LDB: Average compute 0.001335 is 1.1% of average load 0.119640 LDB: TIME 9121.84 LOAD: AVG 0.11964 MAX 0.159913 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.164 MB LDB: TIME 9121.84 LOAD: AVG 0.11964 MAX 0.159913 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.238 MB LDB: TIME 9121.84 LOAD: AVG 0.11964 MAX 0.159913 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.238 MB LDB: ============== END OF LOAD BALANCING =============== 9121.84 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9121.84 PRESSURE: 3485000 80.6293 -53.603 -275.959 -53.604 -83.8279 -17.0106 -275.959 -17.0093 -15.9146 GPRESSURE: 3485000 41.3274 93.6235 -271.396 -80.8808 -59.9998 -53.961 -143.785 -35.0071 74.7702 PRESSAVG: 3485000 -7.23336 -1.26143 -1.84803 -1.26142 25.3256 -4.86815 -1.84803 -4.86816 -1.7385 GPRESSAVG: 3485000 -7.37339 -1.49232 -1.7629 -0.78113 24.9351 -4.56649 -1.77592 -5.17629 -1.36745 TIMING: 3485000 CPU: 9120.24, 0.00259321/step Wall: 9120.24, 0.00259321/step, 4.69299 hours remaining, 208.304688 MB of memory in use. ENERGY: 3485000 585.6292 1817.1448 1696.3135 105.0938 -212615.5805 18330.6828 0.0000 0.0000 34589.1359 -155491.5805 299.9749 -190080.7164 -155400.6815 298.9268 -6.3710 18.6993 560159.9799 5.4513 5.3981 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3485000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3485000 WRITING COORDINATES TO RESTART FILE AT STEP 3485000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3485000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3486000 88.6994 -19.9078 -38.2576 -19.9079 -32.4821 -31.4894 -38.2573 -31.4898 -234.854 GPRESSURE: 3486000 105.808 -10.2031 -63.2248 -89.6827 13.4246 -27.6128 -5.37049 -24.6352 -198.796 PRESSAVG: 3486000 -22.1487 -2.74712 -25.9628 -2.74711 -11.6796 24.5649 -25.9628 24.5649 15.6461 GPRESSAVG: 3486000 -21.9011 -3.12846 -26.1174 -2.98846 -11.6721 24.6277 -26.2546 24.5478 15.303 TIMING: 3486000 CPU: 9122.84, 0.00260464/step Wall: 9122.84, 0.00260464/step, 4.71295 hours remaining, 208.507812 MB of memory in use. ENERGY: 3486000 575.4926 1770.0819 1694.9557 89.2973 -212112.7810 18062.6190 0.0000 0.0000 34621.4118 -155298.9227 300.2548 -189920.3345 -155202.9240 298.9295 -59.5456 -26.5214 561529.0052 -6.0607 -6.0901 PRESSURE: 3487000 -83.843 103.787 -41.8065 103.788 -333.817 54.1926 -41.8053 54.192 3.21795 GPRESSURE: 3487000 -17.4684 175.721 7.43772 103.121 -308.894 -9.69497 -17.9931 82.2347 12.9566 PRESSAVG: 3487000 25.3693 -2.73804 -1.8839 -2.73798 -16.1534 12.6988 -1.88391 12.6988 6.641 GPRESSAVG: 3487000 25.2151 -2.3401 -1.64943 -2.9021 -16.2982 12.5931 -1.62499 12.5283 6.877 TIMING: 3487000 CPU: 9125.42, 0.0025722/step Wall: 9125.42, 0.0025722/step, 4.65354 hours remaining, 208.507812 MB of memory in use. ENERGY: 3487000 624.8713 1788.9073 1744.7145 108.1439 -212257.7355 18177.6322 0.0000 0.0000 34652.8009 -155160.6654 300.5271 -189813.4663 -155071.5286 299.6538 -138.1472 -104.4685 563008.7983 5.2856 5.2646 PRESSURE: 3488000 -7.42815 -2.31482 130.712 -2.31367 -99.8471 -127.738 130.71 -127.737 1.69812 GPRESSURE: 3488000 -17.3631 2.06539 198.868 -105.172 -74.8243 -103.384 52.0494 -101.146 87.1076 PRESSAVG: 3488000 -24.1748 8.75965 -8.90969 8.7597 -14.3795 -5.99031 -8.90969 -5.99033 38.1656 GPRESSAVG: 3488000 -24.2841 8.94366 -9.0249 8.50137 -14.5714 -6.35874 -8.78941 -5.58689 38.0963 TIMING: 3488000 CPU: 9127.98, 0.00256708/step Wall: 9127.98, 0.00256708/step, 4.64357 hours remaining, 208.507812 MB of memory in use. ENERGY: 3488000 580.9800 1702.1317 1729.0557 108.6398 -212271.5999 18184.5987 0.0000 0.0000 34472.0106 -155494.1834 298.9592 -189966.1940 -155400.4368 299.2386 -35.1924 -1.6933 563700.6274 -0.1296 -0.2531 LDB: ============= START OF LOAD BALANCING ============== 9131.91 LDB: ============== END OF LOAD BALANCING =============== 9131.91 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9131.91 LDB: ============= START OF LOAD BALANCING ============== 9132.17 LDB: Largest compute 5839 load 0.023955 is 20.0% of average load 0.119670 LDB: Average compute 0.001337 is 1.1% of average load 0.119670 LDB: TIME 9132.17 LOAD: AVG 0.11967 MAX 0.160067 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.289 MB LDB: TIME 9132.17 LOAD: AVG 0.11967 MAX 0.160067 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.5 MB LDB: TIME 9132.17 LOAD: AVG 0.11967 MAX 0.160067 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.5 MB LDB: ============== END OF LOAD BALANCING =============== 9132.17 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9132.18 PRESSURE: 3489000 -149.252 39.5911 -162.905 39.5909 53.3688 31.9856 -162.906 31.9845 31.4955 GPRESSURE: 3489000 -128.404 -46.169 -107.188 9.45016 89.8267 6.56739 -158.645 64.988 57.3386 PRESSAVG: 3489000 -21.8771 5.53381 1.4938 5.53379 -10.2147 28.6876 1.49379 28.6876 27.9626 GPRESSAVG: 3489000 -22.0166 5.26748 1.38606 5.47167 -10.2791 29.0806 1.77366 28.2685 28.0234 TIMING: 3489000 CPU: 9130.57, 0.00258306/step Wall: 9130.57, 0.00258306/step, 4.67176 hours remaining, 207.156250 MB of memory in use. ENERGY: 3489000 581.0770 1777.2536 1717.9843 101.3972 -211677.3038 17917.1326 0.0000 0.0000 34177.1536 -155405.3055 296.4020 -189582.4591 -155311.8557 298.8363 -21.4624 6.2537 561176.2471 -1.3764 -1.4241 PRESSURE: 3490000 -284.301 103.973 -103.157 103.973 -46.5723 22.6489 -103.156 22.65 -427.691 GPRESSURE: 3490000 -305.689 150.801 -93.0499 78.8951 -26.5329 -22.6088 -144.22 45.8007 -322.502 PRESSAVG: 3490000 -14.2945 0.918392 -8.29196 0.918396 39.3446 7.67789 -8.29195 7.6779 -23.8595 GPRESSAVG: 3490000 -14.0443 1.27842 -8.30329 1.36115 39.2377 7.53806 -8.44611 7.60697 -23.9843 TIMING: 3490000 CPU: 9133.15, 0.00258593/step Wall: 9133.15, 0.00258593/step, 4.67622 hours remaining, 207.621094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3490000 604.4914 1810.5613 1709.7124 104.8247 -212000.2943 17885.3670 0.0000 0.0000 34397.8124 -155487.5251 298.3157 -189885.3375 -155398.6420 298.8896 -252.8547 -218.2411 563871.8220 0.3969 0.4030 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3490000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3490000 WRITING COORDINATES TO RESTART FILE AT STEP 3490000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3490000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3491000 50.106 106.614 19.8808 106.615 -141.497 113.888 19.8823 113.889 -22.556 GPRESSURE: 3491000 39.0455 116.966 79.9976 25.0985 -114.581 70.398 42.6923 163.239 53.3086 PRESSAVG: 3491000 6.62325 -0.959958 -31.1169 -0.959978 -13.5076 24.2331 -31.1168 24.2331 13.7359 GPRESSAVG: 3491000 6.38436 -0.905662 -30.5521 -0.922953 -13.3085 24.0196 -31.2537 24.6654 13.8115 TIMING: 3491000 CPU: 9135.88, 0.00272373/step Wall: 9135.88, 0.00272373/step, 4.92465 hours remaining, 207.636719 MB of memory in use. ENERGY: 3491000 592.4311 1799.8963 1701.5351 105.3944 -212699.5147 18268.7010 0.0000 0.0000 34412.5186 -155819.0382 298.4432 -190231.5568 -155725.0688 298.2174 -37.9822 -7.4089 561823.1290 2.2838 2.2958 PRESSURE: 3492000 77.711 154.573 -3.43232 154.573 -6.79462 56.0234 -3.43173 56.0224 -276.682 GPRESSURE: 3492000 166.022 74.6612 -46.9646 141.785 32.1697 43.6097 -33.0099 67.2227 -312.062 PRESSAVG: 3492000 21.4961 -3.01694 -14.8707 -3.01694 7.35444 -11.7927 -14.8707 -11.7927 -20.6008 GPRESSAVG: 3492000 21.8351 -3.43565 -15.3069 -3.18407 7.27391 -11.3739 -14.6811 -12.4156 -20.6908 TIMING: 3492000 CPU: 9138.45, 0.00257416/step Wall: 9138.45, 0.00257416/step, 4.65352 hours remaining, 207.636719 MB of memory in use. ENERGY: 3492000 567.3561 1750.3117 1698.9748 92.7852 -212308.3595 18152.2049 0.0000 0.0000 34202.8227 -155843.9042 296.6246 -190046.7269 -155755.0541 298.0562 -68.5887 -37.9569 562639.4687 2.7499 2.8060 LDB: ============= START OF LOAD BALANCING ============== 9142.38 LDB: ============== END OF LOAD BALANCING =============== 9142.38 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9142.38 LDB: ============= START OF LOAD BALANCING ============== 9142.64 LDB: Largest compute 5839 load 0.026382 is 22.0% of average load 0.119671 LDB: Average compute 0.001344 is 1.1% of average load 0.119671 LDB: TIME 9142.64 LOAD: AVG 0.119671 MAX 0.160072 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.562 MB LDB: TIME 9142.64 LOAD: AVG 0.119671 MAX 0.160072 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.582 MB LDB: TIME 9142.64 LOAD: AVG 0.119671 MAX 0.160072 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.582 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9142.65 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9142.65 PRESSURE: 3493000 53.1757 -9.13927 -53.8106 -9.13972 -420.8 54.5606 -53.8097 54.5604 -164.546 GPRESSURE: 3493000 98.3575 45.257 2.76436 -44.0524 -403.743 98.7263 -49.7862 103.064 -122.568 PRESSAVG: 3493000 17.6761 17.6481 -12.8308 17.6481 -4.11277 6.55938 -12.8308 6.55936 -9.76637 GPRESSAVG: 3493000 17.7067 17.3848 -12.8449 17.7256 -3.95342 6.55377 -12.831 6.10833 -9.90456 TIMING: 3493000 CPU: 9141.04, 0.00258755/step Wall: 9141.04, 0.00258755/step, 4.677 hours remaining, 207.359375 MB of memory in use. ENERGY: 3493000 615.2374 1792.5667 1736.8349 100.0473 -213030.1835 18235.4961 0.0000 0.0000 34514.4910 -156035.5102 299.3276 -190550.0011 -155948.7511 298.0357 -177.3903 -142.6512 560877.1760 1.2657 1.2829 PRESSURE: 3494000 -226.612 -118.246 173.921 -118.246 -13.3434 -142.859 173.92 -142.859 -173.215 GPRESSURE: 3494000 -127.935 -12.2593 216.629 -126.759 -34.4627 -51.09 139.507 -106.681 -149.057 PRESSAVG: 3494000 17.6197 -21.1286 -15.627 -21.1286 -15.766 28.0337 -15.6269 28.0337 6.01182 GPRESSAVG: 3494000 17.4996 -20.3112 -15.6918 -21.6533 -15.7029 27.4536 -15.7639 28.472 5.97529 TIMING: 3494000 CPU: 9143.62, 0.00258649/step Wall: 9143.62, 0.00258649/step, 4.67435 hours remaining, 207.562500 MB of memory in use. ENERGY: 3494000 585.9996 1787.2299 1718.9335 100.4996 -212055.1621 17996.4125 0.0000 0.0000 34225.5787 -155640.5082 296.8220 -189866.0870 -155548.6803 298.0705 -137.7236 -103.8182 561991.1014 2.6219 2.5907 PRESSURE: 3495000 228.365 -4.62639 102.947 -4.62558 101.408 47.8132 102.946 47.8122 267.307 GPRESSURE: 3495000 275.235 -43.5028 155.154 -44.2504 144.138 106.795 127.657 33.4714 273.321 PRESSAVG: 3495000 32.2079 22.4253 -16.2157 22.4253 -21.1176 7.30875 -16.2157 7.30874 4.51488 GPRESSAVG: 3495000 32.5236 22.0748 -15.727 22.7653 -21.4488 7.56915 -16.487 7.12017 4.48779 TIMING: 3495000 CPU: 9146.21, 0.00259011/step Wall: 9146.21, 0.00259011/step, 4.68019 hours remaining, 207.562500 MB of memory in use. ENERGY: 3495000 551.5881 1719.0085 1729.2794 94.8733 -212180.7797 18399.9146 0.0000 0.0000 34331.9979 -155354.1178 297.7449 -189686.1157 -155252.5767 298.6722 199.0268 230.8978 560607.6909 5.2017 5.1875 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3495000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3495000 WRITING COORDINATES TO RESTART FILE AT STEP 3495000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3495000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3496000 -70.7717 22.6268 -27.4081 22.6261 -289.118 14.7006 -27.4076 14.6982 -427.309 GPRESSURE: 3496000 -38.6328 14.3482 10.7228 69.0453 -285.594 99.1997 -31.1614 -11.2142 -375.339 PRESSAVG: 3496000 -5.91514 -22.4542 -2.56185 -22.4543 -5.22901 -24.0484 -2.56185 -24.0484 18.6806 GPRESSAVG: 3496000 -6.16195 -22.0718 -2.8745 -22.4957 -5.28821 -24.4204 -2.6369 -24.4759 18.7519 TIMING: 3496000 CPU: 9148.81, 0.00259547/step Wall: 9148.81, 0.00259547/step, 4.68915 hours remaining, 207.765625 MB of memory in use. ENERGY: 3496000 628.3717 1828.5279 1743.0944 90.7047 -211929.6961 17979.5790 0.0000 0.0000 34518.5805 -155140.8380 299.3630 -189659.4184 -155046.6211 299.1673 -262.3998 -233.1884 562632.9164 2.5122 2.4339 LDB: ============= START OF LOAD BALANCING ============== 9152.73 LDB: ============== END OF LOAD BALANCING =============== 9152.73 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9152.73 LDB: ============= START OF LOAD BALANCING ============== 9152.99 LDB: Largest compute 5839 load 0.024467 is 20.4% of average load 0.119674 LDB: Average compute 0.001339 is 1.1% of average load 0.119674 LDB: TIME 9153 LOAD: AVG 0.119674 MAX 0.161576 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.875 MB LDB: TIME 9153 LOAD: AVG 0.119674 MAX 0.161576 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.117 MB LDB: TIME 9153 LOAD: AVG 0.119674 MAX 0.161576 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.117 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9153 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9153 PRESSURE: 3497000 143.435 34.442 -32.7666 34.4416 -48.4695 -13.3955 -32.766 -13.3954 195.928 GPRESSURE: 3497000 221 32.6024 -105.034 29.4645 -10.0014 -17.0577 -34.6308 -79.8117 188.978 PRESSAVG: 3497000 -15.8354 -5.96781 22.6319 -5.96779 0.675793 -8.47104 22.6319 -8.47102 29.8421 GPRESSAVG: 3497000 -15.5696 -6.32103 22.7556 -5.6483 0.687511 -7.7584 22.6569 -8.2386 29.582 TIMING: 3497000 CPU: 9151.4, 0.00258765/step Wall: 9151.4, 0.00258765/step, 4.67431 hours remaining, 207.851562 MB of memory in use. ENERGY: 3497000 624.7733 1777.6540 1724.2826 104.0945 -212767.1610 18619.9267 0.0000 0.0000 34691.1872 -155225.2427 300.8600 -189916.4300 -155128.4970 299.9045 96.9646 133.3254 561914.0803 4.8942 4.9000 PRESSURE: 3498000 -25.4491 60.7006 -34.9587 60.7014 216.214 -125.932 -34.9591 -125.931 173.995 GPRESSURE: 3498000 8.29159 40.6641 -139.986 114.603 256.737 -148.04 -11.0769 -105.315 195.943 PRESSAVG: 3498000 11.0783 2.89275 -5.7657 2.89277 1.83699 3.47971 -5.76568 3.47972 -5.16895 GPRESSAVG: 3498000 11.0567 3.42853 -6.08056 2.94692 2.02884 3.01034 -5.40046 3.8092 -5.05529 TIMING: 3498000 CPU: 9153.98, 0.0025796/step Wall: 9153.98, 0.0025796/step, 4.65904 hours remaining, 207.851562 MB of memory in use. ENERGY: 3498000 580.5912 1803.3730 1703.2748 101.7450 -212496.2064 18496.4580 0.0000 0.0000 34471.4351 -155339.3293 298.9542 -189810.7645 -155246.8938 299.6609 121.5867 153.6570 561646.2713 2.5821 2.6768 PRESSURE: 3499000 -24.378 -235.83 1.66352 -235.831 75.0575 -258.338 1.66435 -258.337 -222.343 GPRESSURE: 3499000 -5.11922 -220.065 81.3456 -223.778 109.184 -242.754 -31.7909 -286.136 -179.134 PRESSAVG: 3499000 6.38946 -8.92452 31.8872 -8.92448 9.33644 13.5843 31.8872 13.5843 -26.9254 GPRESSAVG: 3499000 6.30754 -8.97329 32.0036 -9.4512 9.22761 13.613 32.0927 13.3543 -26.5566 TIMING: 3499000 CPU: 9156.55, 0.00257507/step Wall: 9156.55, 0.00257507/step, 4.65015 hours remaining, 207.851562 MB of memory in use. ENERGY: 3499000 599.7631 1804.0137 1731.5823 101.9350 -212390.4524 18326.2022 0.0000 0.0000 34406.6387 -155420.3174 298.3922 -189826.9561 -155321.5767 298.8805 -57.2211 -25.0229 563381.6297 -3.7332 -3.6738 PRESSURE: 3500000 -167.12 76.469 51.1369 76.4687 15.0197 -0.840109 51.137 -0.839546 -66.4253 GPRESSURE: 3500000 -133.806 -1.5355 34.3978 169.947 38.6808 71.056 38.3209 -76.3377 -22.5136 PRESSAVG: 3500000 9.97897 20.6592 -2.64243 20.6592 -44.1878 7.06706 -2.64242 7.06706 29.0329 GPRESSAVG: 3500000 10.1052 20.6676 -3.09307 20.7971 -44.2197 7.15369 -2.71093 7.15792 28.701 TIMING: 3500000 CPU: 9159.13, 0.00258234/step Wall: 9159.13, 0.00258234/step, 4.66257 hours remaining, 207.851562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3500000 612.0550 1830.8399 1710.1071 118.4456 -212380.4831 18202.8373 0.0000 0.0000 34419.3559 -155486.8423 298.5025 -189906.1983 -155392.0997 298.6104 -72.8418 -39.2129 560452.3633 -1.7253 -1.8045 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3500000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3500000 WRITING COORDINATES TO RESTART FILE AT STEP 3500000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3500000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 9167.74 LDB: ============== END OF LOAD BALANCING =============== 9167.74 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9167.74 LDB: ============= START OF LOAD BALANCING ============== 9168 LDB: Largest compute 5839 load 0.023092 is 19.3% of average load 0.119635 LDB: Average compute 0.001343 is 1.1% of average load 0.119635 LDB: TIME 9168 LOAD: AVG 0.119635 MAX 0.161649 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.574 MB LDB: TIME 9168 LOAD: AVG 0.119635 MAX 0.161649 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.691 MB LDB: TIME 9168 LOAD: AVG 0.119635 MAX 0.161649 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.691 MB LDB: ============== END OF LOAD BALANCING =============== 9168.01 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9168.01 PRESSURE: 3501000 -129.725 -8.73497 57.9839 -8.73484 58.8896 -102.015 57.9853 -102.015 86.4962 GPRESSURE: 3501000 -35.2147 -6.98243 -71.597 -11.0297 60.7187 -93.6651 86.8065 -124.427 97.087 PRESSAVG: 3501000 10.8654 19.4226 -30.9393 19.4226 -14.9738 -23.0373 -30.9393 -23.0374 9.49524 GPRESSAVG: 3501000 11.0538 19.4947 -30.6266 19.6026 -15.0168 -23.2477 -31.0179 -22.8211 9.34749 TIMING: 3501000 CPU: 9166.4, 0.00726828/step Wall: 9166.4, 0.00726828/step, 13.1213 hours remaining, 207.179688 MB of memory in use. ENERGY: 3501000 580.0370 1787.1727 1721.0285 114.4460 -212522.9971 18334.9359 0.0000 0.0000 34538.4885 -155446.8885 299.5357 -189985.3770 -155346.9741 299.0930 5.2202 40.8637 562210.0258 1.7956 1.7948 PRESSURE: 3502000 -64.1132 77.619 48.7173 77.619 -90.8058 75.4559 48.718 75.4569 -5.3682 GPRESSURE: 3502000 28.9988 72.7867 65.7479 69.216 -53.6117 81.9412 6.06204 79.5507 -35.8547 PRESSAVG: 3502000 -5.75026 30.5035 1.8049 30.5035 2.53064 -17.1445 1.80494 -17.1445 12.9633 GPRESSAVG: 3502000 -5.78623 30.3432 1.24778 30.6423 2.96327 -17.3707 1.8502 -17.3234 12.8584 TIMING: 3502000 CPU: 9168.98, 0.00257993/step Wall: 9168.98, 0.00257993/step, 4.65677 hours remaining, 207.601562 MB of memory in use. ENERGY: 3502000 615.1564 1778.1192 1721.5704 109.7495 -212361.3281 18246.8459 0.0000 0.0000 34472.7381 -155417.1485 298.9655 -189889.8866 -155326.0829 299.8378 -53.4291 -20.1559 561764.9730 3.2479 3.3451 PRESSURE: 3503000 -103.845 -81.9554 56.8289 -81.9551 6.56209 -6.66142 56.8287 -6.66108 -169.086 GPRESSURE: 3503000 -75.2746 -25.923 31.4769 -62.4442 14.9178 12.5632 151.248 53.2097 -106.384 PRESSAVG: 3503000 -20.5359 -13.4591 20.8136 -13.4591 10.8071 8.7476 20.8136 8.74759 15.9801 GPRESSAVG: 3503000 -20.4557 -13.6437 20.857 -13.6441 10.8933 8.75444 20.9356 8.91298 15.9788 TIMING: 3503000 CPU: 9171.56, 0.00257319/step Wall: 9171.56, 0.00257319/step, 4.6439 hours remaining, 207.832031 MB of memory in use. ENERGY: 3503000 611.3556 1805.9451 1706.8737 94.5897 -211914.5106 18135.2542 0.0000 0.0000 34394.9026 -155165.5897 298.2904 -189560.4924 -155067.5262 298.8980 -88.7896 -55.5803 563009.3680 2.0837 2.1388 PRESSURE: 3504000 -14.6904 -176.455 54.3611 -176.455 92.0512 20.7168 54.3615 20.7154 212.462 GPRESSURE: 3504000 31.5806 -192.162 23.3215 -215.28 105.426 -17.4558 56.4303 102.761 250.887 PRESSAVG: 3504000 -13.0415 -29.0438 21.0034 -29.0437 -4.92526 21.1886 21.0034 21.1886 -3.53488 GPRESSAVG: 3504000 -13.3156 -28.991 20.9388 -28.9822 -4.96691 20.9723 20.5251 21.4332 -3.13968 TIMING: 3504000 CPU: 9174.13, 0.00257086/step Wall: 9174.13, 0.00257086/step, 4.63898 hours remaining, 207.832031 MB of memory in use. ENERGY: 3504000 598.4594 1864.7473 1711.4560 120.4980 -212324.2373 18371.5785 0.0000 0.0000 34618.7948 -155038.7033 300.2321 -189657.4981 -154939.7812 299.4838 96.6074 129.2981 561930.8383 -7.1672 -7.1407 LDB: ============= START OF LOAD BALANCING ============== 9178.05 LDB: ============== END OF LOAD BALANCING =============== 9178.05 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9178.05 LDB: ============= START OF LOAD BALANCING ============== 9178.31 LDB: Largest compute 5839 load 0.022841 is 19.1% of average load 0.119666 LDB: Average compute 0.001344 is 1.1% of average load 0.119666 LDB: TIME 9178.31 LOAD: AVG 0.119666 MAX 0.16153 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.922 MB LDB: TIME 9178.31 LOAD: AVG 0.119666 MAX 0.16153 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.922 MB LDB: TIME 9178.31 LOAD: AVG 0.119666 MAX 0.16153 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.922 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9178.32 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9178.32 PRESSURE: 3505000 -118.247 -1.81959 41.9861 -1.81854 -64.4133 103.191 41.9874 103.191 -67.5849 GPRESSURE: 3505000 -33.3906 -11.624 -21.4482 -35.2044 -33.7598 137.629 62.1717 86.9728 -79.5646 PRESSAVG: 3505000 -13.0048 -24.1034 -15.2072 -24.1034 4.48169 33.7025 -15.2072 33.7025 18.5471 GPRESSAVG: 3505000 -12.8969 -23.9512 -15.0568 -24.007 4.5194 33.9961 -15.3816 33.0874 18.5095 TIMING: 3505000 CPU: 9176.71, 0.00258413/step Wall: 9176.71, 0.00258413/step, 4.6622 hours remaining, 207.882812 MB of memory in use. ENERGY: 3505000 601.8725 1777.6346 1728.0277 102.5559 -211994.5445 18088.2686 0.0000 0.0000 34593.3361 -155102.8491 300.0114 -189696.1852 -155005.1953 299.7835 -83.4152 -48.9050 562036.3563 3.3414 3.3773 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3505000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3505000 WRITING COORDINATES TO RESTART FILE AT STEP 3505000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3505000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3506000 11.6895 -181.763 -15.7409 -181.763 10.58 106.696 -15.7404 106.694 87.3235 GPRESSURE: 3506000 30.442 -228.612 -26.5 -64.3056 83.3002 49.1617 34.3882 108.408 91.424 PRESSAVG: 3506000 15.7862 23.5442 -1.828 23.5441 -3.2505 12.9807 -1.82797 12.9806 -26.3221 GPRESSAVG: 3506000 15.6914 23.3454 -1.95895 23.6272 -3.26723 12.7794 -1.17636 13.457 -26.4381 TIMING: 3506000 CPU: 9179.35, 0.00263723/step Wall: 9179.35, 0.00263723/step, 4.75728 hours remaining, 208.230469 MB of memory in use. ENERGY: 3506000 605.5379 1775.2906 1736.7878 117.4160 -212354.2532 18317.3025 0.0000 0.0000 34607.0426 -155194.8759 300.1302 -189801.9184 -155105.9202 299.7474 36.5310 68.3887 561919.6377 -4.5955 -4.6713 PRESSURE: 3507000 -274.022 -85.3397 -45.6225 -85.3399 -151.649 -55.7983 -45.6223 -55.7994 -100.244 GPRESSURE: 3507000 -233.796 -19.97 4.5404 -137.973 -76.6254 11.282 -25.2563 -110.337 -100.72 PRESSAVG: 3507000 -5.85966 14.9297 -8.80085 14.9297 7.22606 -2.60541 -8.80083 -2.60541 -1.35938 GPRESSAVG: 3507000 -5.62028 15.3182 -8.44422 14.4776 7.21214 -2.52942 -8.82844 -2.87681 -1.7871 TIMING: 3507000 CPU: 9181.91, 0.00256433/step Wall: 9181.91, 0.00256433/step, 4.62505 hours remaining, 208.230469 MB of memory in use. ENERGY: 3507000 604.4501 1838.5373 1724.4850 109.0003 -211982.5824 17815.6718 0.0000 0.0000 34413.2238 -155477.2140 298.4493 -189890.4378 -155386.6409 299.1906 -175.3049 -137.0473 560489.0049 0.0023 -0.0651 PRESSURE: 3508000 33.0069 -51.7102 -170.911 -51.7096 116.633 99.4129 -170.911 99.4137 6.48434 GPRESSURE: 3508000 110.427 -46.8069 -218.096 -54.1753 128.695 14.0018 -134.254 208.88 24.2893 PRESSAVG: 3508000 -7.01817 17.7077 -12.465 17.7077 50.7081 -18.2143 -12.465 -18.2143 -43.4855 GPRESSAVG: 3508000 -7.23491 17.3814 -12.2704 17.6725 50.7177 -18.1129 -12.8566 -18.214 -43.5055 TIMING: 3508000 CPU: 9184.48, 0.00256833/step Wall: 9184.48, 0.00256833/step, 4.63155 hours remaining, 208.230469 MB of memory in use. ENERGY: 3508000 580.5383 1762.4885 1719.9026 96.3657 -212200.3938 18182.8298 0.0000 0.0000 34394.1114 -155464.1575 298.2836 -189858.2689 -155366.3471 299.0223 52.0414 87.8038 560203.5804 0.0681 -0.0076 LDB: ============= START OF LOAD BALANCING ============== 9188.41 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 9188.41 LDB: =============== DONE WITH MIGRATION ================ 9188.41 LDB: ============= START OF LOAD BALANCING ============== 9188.67 LDB: Largest compute 5839 load 0.024171 is 20.2% of average load 0.119679 LDB: Average compute 0.001338 is 1.1% of average load 0.119679 LDB: TIME 9188.67 LOAD: AVG 0.119679 MAX 0.161668 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.703 MB LDB: TIME 9188.67 LOAD: AVG 0.119679 MAX 0.161668 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.723 MB LDB: TIME 9188.67 LOAD: AVG 0.119679 MAX 0.161668 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.723 MB LDB: ============== END OF LOAD BALANCING =============== 9188.67 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9188.68 PRESSURE: 3509000 -218.051 62.9813 -55.7257 62.9812 -355.09 185.905 -55.7258 185.906 -321.594 GPRESSURE: 3509000 -200.282 43.9655 -36.7928 29.0304 -272.572 68.4117 -43.3758 170.375 -329.452 PRESSAVG: 3509000 -6.84532 12.823 18.2019 12.823 -2.87488 -8.64162 18.2019 -8.64161 9.94865 GPRESSAVG: 3509000 -6.69116 13.3191 17.5958 12.6592 -3.08986 -8.81889 17.8643 -8.41339 9.91425 TIMING: 3509000 CPU: 9187.07, 0.00258911/step Wall: 9187.07, 0.00258911/step, 4.66831 hours remaining, 206.976562 MB of memory in use. ENERGY: 3509000 609.9906 1851.1729 1712.7200 106.8881 -212043.8398 17939.9891 0.0000 0.0000 34311.6805 -155511.3987 297.5687 -189823.0792 -155419.4969 299.1299 -298.2450 -267.4353 562382.3657 0.0762 0.0444 PRESSURE: 3510000 174.796 -2.80936 45.4104 -2.8086 -124.843 -76.7934 45.4101 -76.7934 94.3066 GPRESSURE: 3510000 178.565 26.729 41.6404 -79.6857 -92.5385 -60.8108 19.5264 -5.85992 173.774 PRESSAVG: 3510000 44.0395 -30.534 7.45185 -30.534 -21.1257 -8.462 7.45185 -8.46194 -16.92 GPRESSAVG: 3510000 43.935 -29.9005 7.99112 -31.0298 -20.8277 -8.37928 7.13158 -8.62807 -16.8867 TIMING: 3510000 CPU: 9189.64, 0.00257328/step Wall: 9189.64, 0.00257328/step, 4.63905 hours remaining, 207.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3510000 603.3185 1767.1772 1734.1685 107.0995 -212189.6999 18212.3821 0.0000 0.0000 34334.2051 -155431.3491 297.7640 -189765.5541 -155338.7480 298.4914 48.0867 86.6002 561067.7444 1.9980 2.0735 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3510000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3510000 WRITING COORDINATES TO RESTART FILE AT STEP 3510000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3510000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3511000 -62.5959 -138.394 4.60159 -138.394 90.2773 83.9205 4.60182 83.9216 -73.1579 GPRESSURE: 3511000 -11.2221 -113.998 36.855 -174.69 102.563 55.0074 -62.7079 75.1987 -27.5219 PRESSAVG: 3511000 -7.34229 -12.3701 2.65907 -12.3701 17.15 -12.7293 2.65907 -12.7293 4.56416 GPRESSAVG: 3511000 -7.39633 -13.523 2.50718 -11.535 16.9737 -12.6682 2.36594 -12.8389 4.68639 TIMING: 3511000 CPU: 9192.25, 0.0026028/step Wall: 9192.25, 0.0026028/step, 4.69155 hours remaining, 207.179688 MB of memory in use. ENERGY: 3511000 637.6179 1809.1638 1701.3296 96.8794 -212309.2713 18274.0127 0.0000 0.0000 34334.8523 -155455.4156 297.7696 -189790.2679 -155367.5480 299.1705 -15.1588 21.2731 562057.5887 4.7906 4.7546 PRESSURE: 3512000 114.259 121.767 93.4751 121.767 -175.011 -5.9403 93.4753 -5.94094 206.228 GPRESSURE: 3512000 150.281 131.244 99.6596 107.853 -129.02 -17.342 84.603 58.3153 221.587 PRESSAVG: 3512000 -9.15081 -4.45864 11.5262 -4.45868 37.5929 -4.91226 11.5261 -4.91231 -12.1236 GPRESSAVG: 3512000 -9.17805 -4.02191 11.1918 -4.66354 37.6977 -5.44818 11.5512 -4.58473 -12.4142 TIMING: 3512000 CPU: 9194.82, 0.00257737/step Wall: 9194.82, 0.00257737/step, 4.64499 hours remaining, 207.179688 MB of memory in use. ENERGY: 3512000 593.9469 1814.1908 1727.9489 97.9194 -212440.2369 18162.2425 0.0000 0.0000 34452.9520 -155591.0364 298.7939 -190043.9884 -155499.5587 298.2429 48.4921 80.9494 558995.4284 5.4395 5.3685 LDB: ============= START OF LOAD BALANCING ============== 9198.75 LDB: ============== END OF LOAD BALANCING =============== 9198.75 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9198.75 LDB: ============= START OF LOAD BALANCING ============== 9199.01 LDB: Largest compute 5839 load 0.023026 is 19.2% of average load 0.119685 LDB: Average compute 0.001338 is 1.1% of average load 0.119685 LDB: TIME 9199.02 LOAD: AVG 0.119685 MAX 0.1617 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.98 MB LDB: TIME 9199.02 LOAD: AVG 0.119685 MAX 0.1617 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.184 MB LDB: TIME 9199.02 LOAD: AVG 0.119685 MAX 0.1617 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.184 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9199.02 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9199.02 PRESSURE: 3513000 -100.721 -131.312 -38.7405 -131.311 -191.089 -80.4873 -38.7397 -80.4869 94.8226 GPRESSURE: 3513000 -96.2977 -134.257 -64.271 -132.554 -146.309 -16.7333 -47.5054 -50.4299 138.451 PRESSAVG: 3513000 42.0499 5.69263 -13.1591 5.69264 -10.805 3.85616 -13.1591 3.85611 -13.0692 GPRESSAVG: 3513000 42.1799 5.92126 -13.2585 5.39243 -10.7754 3.834 -12.8375 3.85956 -13.095 TIMING: 3513000 CPU: 9197.43, 0.002602/step Wall: 9197.43, 0.002602/step, 4.68866 hours remaining, 208.066406 MB of memory in use. ENERGY: 3513000 644.1982 1790.0457 1719.0649 99.0743 -212351.3838 18259.9254 0.0000 0.0000 34402.7605 -155436.3149 298.3586 -189839.0754 -155347.2232 299.1465 -65.6623 -34.7183 562647.9774 6.0585 6.1032 PRESSURE: 3514000 -159.995 112.754 -135.648 112.754 -216.601 -80.4245 -135.648 -80.4252 -115.073 GPRESSURE: 3514000 -76.2223 182.181 -67.9081 109.683 -203.416 -122.849 -84.3392 -88.3098 -114.049 PRESSAVG: 3514000 29.9208 10.7288 -2.49748 10.7287 -2.15844 21.8662 -2.49745 21.8662 -7.5654 GPRESSAVG: 3514000 30.0909 10.5148 -2.70941 10.9512 -2.20624 22.0894 -2.62207 21.9155 -7.74763 TIMING: 3514000 CPU: 9200, 0.00257721/step Wall: 9200, 0.00257721/step, 4.64327 hours remaining, 208.269531 MB of memory in use. ENERGY: 3514000 613.4950 1801.0286 1692.9658 99.3624 -212406.7257 18110.7348 0.0000 0.0000 34516.4085 -155572.7306 299.3442 -190089.1392 -155473.7563 298.6029 -163.8898 -131.2293 563260.2746 6.7323 6.7123 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3515000 WRITING COORDINATES TO RESTART FILE AT STEP 3515000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3515000 -259.09 41.6805 93.086 41.6803 -29.6733 45.6507 93.0863 45.6502 -185.686 GPRESSURE: 3515000 -204.403 25.3142 107.68 91.9848 0.860513 35.8553 207.793 69.9634 -169.556 PRESSAVG: 3515000 3.87932 4.4985 16.1969 4.4985 1.69095 -8.7279 16.1969 -8.72791 -0.69959 GPRESSAVG: 3515000 3.67091 4.5598 16.1466 4.36183 1.76639 -8.94121 16.0189 -8.67904 -0.831587 TIMING: 3515000 CPU: 9203.15, 0.00314857/step Wall: 9203.15, 0.00314857/step, 5.6718 hours remaining, 208.472656 MB of memory in use. ENERGY: 3515000 590.6170 1735.5323 1705.7986 97.1568 -212373.2121 18077.8021 0.0000 0.0000 34621.9025 -155544.4028 300.2591 -190166.3053 -155447.3323 298.6755 -158.1497 -124.3662 561400.9066 1.6236 1.5352 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3515000 WRITING VELOCITIES TO RESTART FILE AT STEP 3515000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3516000 -11.7016 18.3364 -56.4348 18.3361 -144.931 -276.677 -56.4341 -276.677 -377.834 GPRESSURE: 3516000 11.1317 37.7967 36.1242 -16.8227 -78.2709 -298.588 -136.313 -288.518 -368.941 PRESSAVG: 3516000 -10.8672 -2.96433 10.6194 -2.96435 -0.545084 11.7457 10.6194 11.7457 18.9517 GPRESSAVG: 3516000 -10.8684 -2.7699 10.9178 -2.84998 -0.546178 11.6793 10.6634 11.7257 18.8942 TIMING: 3516000 CPU: 9205.73, 0.00258141/step Wall: 9205.73, 0.00258141/step, 4.6494 hours remaining, 208.472656 MB of memory in use. ENERGY: 3516000 563.8345 1780.4741 1739.0232 111.0309 -212024.3027 17963.6125 0.0000 0.0000 34442.1577 -155424.1698 298.7003 -189866.3275 -155324.3388 299.2131 -178.1554 -145.3601 563369.9935 2.5131 2.4932 LDB: ============= START OF LOAD BALANCING ============== 9209.66 LDB: ============== END OF LOAD BALANCING =============== 9209.66 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9209.66 LDB: ============= START OF LOAD BALANCING ============== 9209.92 LDB: Largest compute 5839 load 0.021922 is 18.3% of average load 0.119664 LDB: Average compute 0.001342 is 1.1% of average load 0.119664 LDB: TIME 9209.92 LOAD: AVG 0.119664 MAX 0.160376 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.445 MB LDB: TIME 9209.92 LOAD: AVG 0.119664 MAX 0.160376 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.512 MB LDB: TIME 9209.92 LOAD: AVG 0.119664 MAX 0.160376 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.512 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9209.92 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9209.93 PRESSURE: 3517000 -129.45 -43.4319 36.8417 -43.4318 -76.3322 -45.9037 36.8409 -45.9041 -20.3107 GPRESSURE: 3517000 -102.1 -111.505 -45.0949 38.137 -66.5256 -35.3139 2.97465 -151.732 39.8161 PRESSAVG: 3517000 5.9148 -9.11547 12.5277 -9.11547 22.0294 -11.0412 12.5277 -11.0412 -18.8965 GPRESSAVG: 3517000 6.1609 -9.57209 12.4079 -8.9152 21.5589 -11.2926 12.4737 -11.3445 -19.0573 TIMING: 3517000 CPU: 9208.32, 0.00258534/step Wall: 9208.32, 0.00258534/step, 4.65576 hours remaining, 209.113281 MB of memory in use. ENERGY: 3517000 585.9706 1790.4286 1714.6843 94.8850 -212962.6016 18419.7256 0.0000 0.0000 34653.4715 -155703.4361 300.5329 -190356.9076 -155621.6831 299.1190 -75.3644 -42.9365 562554.3959 3.0159 2.8875 PRESSURE: 3518000 323.889 -49.3723 21.9583 -49.3728 62.1847 -35.0395 21.9585 -35.0399 49.371 GPRESSURE: 3518000 365.438 -49.1065 5.65747 -37.218 95.1929 -26.8442 66.9516 -64.7821 81.2438 PRESSAVG: 3518000 -18.5967 31.4728 -13.3578 31.4728 -11.4372 -7.7913 -13.3579 -7.79133 18.3325 GPRESSAVG: 3518000 -19.0423 31.7721 -13.2286 31.4515 -11.2522 -7.74838 -13.0441 -7.2091 18.7575 TIMING: 3518000 CPU: 9210.89, 0.00257545/step Wall: 9210.89, 0.00257545/step, 4.63725 hours remaining, 209.113281 MB of memory in use. ENERGY: 3518000 583.0414 1763.3431 1713.5779 100.7774 -212397.7779 18394.6483 0.0000 0.0000 34224.7406 -155617.6490 296.8147 -189842.3896 -155523.3455 298.3064 145.1482 180.6250 560874.8718 -3.9005 -3.8457 PRESSURE: 3519000 -122.553 -56.4688 -61.9617 -56.4689 -304.111 154.278 -61.9607 154.278 -333.506 GPRESSURE: 3519000 -55.642 -50.2496 -130.878 -85.4516 -300.468 118.495 3.78798 105.63 -304.484 PRESSAVG: 3519000 9.81047 -6.81636 3.07312 -6.81638 -8.84806 -35.7732 3.0731 -35.7732 -14.6637 GPRESSAVG: 3519000 9.75253 -7.01284 3.45489 -6.80089 -9.0186 -35.7668 2.98569 -36.1128 -14.4936 TIMING: 3519000 CPU: 9213.46, 0.00256298/step Wall: 9213.46, 0.00256298/step, 4.61408 hours remaining, 209.312500 MB of memory in use. ENERGY: 3519000 609.2461 1834.1547 1731.3837 92.8254 -211978.8284 17975.6737 0.0000 0.0000 34326.3936 -155409.1511 297.6963 -189735.5447 -155310.6608 298.4372 -253.3903 -220.1982 564029.6531 -4.5671 -4.5865 PRESSURE: 3520000 258.434 5.41824 -9.63906 5.41966 -32.145 -49.2571 -9.63928 -49.2569 -124.092 GPRESSURE: 3520000 234.009 -61.3793 -37.3326 28.5564 0.199835 29.9281 12.9582 -73.3153 -25.8078 PRESSAVG: 3520000 -15.9906 -3.56989 14.3725 -3.5699 0.0353004 18.147 14.3725 18.147 10.3896 GPRESSAVG: 3520000 -15.9178 -2.97678 13.8012 -3.7524 0.2258 18.3539 14.4847 17.8108 10.2187 TIMING: 3520000 CPU: 9216.02, 0.00256619/step Wall: 9216.02, 0.00256619/step, 4.61913 hours remaining, 209.312500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3520000 620.5305 1809.2247 1698.8724 117.0824 -212223.4049 18214.1071 0.0000 0.0000 34612.0357 -155151.5520 300.1735 -189763.5877 -155056.4513 299.4400 34.0655 69.4669 561380.4593 -1.8552 -1.8244 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3520000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3520000 WRITING COORDINATES TO RESTART FILE AT STEP 3520000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3520000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 9220.02 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 9220.02 LDB: =============== DONE WITH MIGRATION ================ 9220.02 LDB: ============= START OF LOAD BALANCING ============== 9220.28 LDB: Largest compute 5839 load 0.022446 is 18.8% of average load 0.119702 LDB: Average compute 0.001335 is 1.1% of average load 0.119702 LDB: TIME 9220.28 LOAD: AVG 0.119702 MAX 0.160839 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.402 MB LDB: TIME 9220.28 LOAD: AVG 0.119702 MAX 0.160839 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.402 MB LDB: TIME 9220.28 LOAD: AVG 0.119702 MAX 0.160839 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.402 MB LDB: ============== END OF LOAD BALANCING =============== 9220.29 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9220.29 PRESSURE: 3521000 -55.3052 -191.864 -106.41 -191.864 -34.1015 4.81472 -106.409 4.81567 -309.533 GPRESSURE: 3521000 41.0099 -177.158 -64.6691 -73.9097 -32.3131 -40.8037 -70.7038 47.0848 -302.759 PRESSAVG: 3521000 35.8326 22.697 -14.5885 22.697 -9.69012 20.6701 -14.5885 20.6701 -22.6782 GPRESSAVG: 3521000 35.9321 22.6578 -14.2272 22.4875 -9.58457 20.6691 -14.6094 20.8 -22.9223 TIMING: 3521000 CPU: 9218.68, 0.00265473/step Wall: 9218.68, 0.00265473/step, 4.77778 hours remaining, 209.003906 MB of memory in use. ENERGY: 3521000 582.9859 1822.1217 1732.8011 110.1791 -211897.6505 18221.4270 0.0000 0.0000 34711.9927 -154716.1429 301.0404 -189428.1356 -154624.3051 300.0832 -132.9800 -98.0206 564655.3447 1.1548 1.1417 PRESSURE: 3522000 -76.0874 -69.2046 -74.4024 -69.206 -42.6603 -90.3865 -74.4026 -90.3859 -326.233 GPRESSURE: 3522000 -49.4178 -73.3902 -54.4137 -49.6037 27.2795 -69.9234 -32.0075 -79.0774 -319.073 PRESSAVG: 3522000 33.1105 3.91581 -25.7224 3.91584 -7.60712 -1.19426 -25.7224 -1.19425 -14.8644 GPRESSAVG: 3522000 33.2198 4.33681 -25.9321 3.88271 -7.70186 -0.792344 -25.6492 -1.85518 -14.8558 TIMING: 3522000 CPU: 9221.24, 0.00256313/step Wall: 9221.24, 0.00256313/step, 4.61222 hours remaining, 209.207031 MB of memory in use. ENERGY: 3522000 591.6985 1823.1542 1726.3463 103.6884 -212117.8500 18095.8578 0.0000 0.0000 34700.1470 -155076.9578 300.9377 -189777.1048 -154984.0144 300.9610 -148.3268 -113.7372 561260.6681 3.5463 3.5540 PRESSURE: 3523000 46.9551 35.3407 -46.813 35.3404 68.7947 117.006 -46.8139 117.007 68.8969 GPRESSURE: 3523000 29.2067 46.7628 -30.3184 -43.4528 75.498 71.0069 -55.4252 144.264 175.416 PRESSAVG: 3523000 -4.30237 -38.0265 11.8154 -38.0266 19.4037 -5.53037 11.8154 -5.5304 -3.27194 GPRESSAVG: 3523000 -4.43281 -38.48 11.1803 -37.8012 19.5783 -5.99341 12.3262 -4.84279 -3.18919 TIMING: 3523000 CPU: 9223.81, 0.00257061/step Wall: 9223.81, 0.00257061/step, 4.62496 hours remaining, 209.207031 MB of memory in use. ENERGY: 3523000 597.3295 1735.2276 1731.0558 108.6294 -212182.0947 18168.4473 0.0000 0.0000 34423.0797 -155418.3254 298.5348 -189841.4052 -155335.6945 299.1990 61.5489 93.3736 562216.2737 3.9431 3.9854 PRESSURE: 3524000 -100.356 314.196 90.3785 314.197 47.8991 -116.801 90.3769 -116.801 -351.231 GPRESSURE: 3524000 -31.528 202.913 101.442 375.906 15.8631 -123.818 103.182 -142.248 -288.607 PRESSAVG: 3524000 -20.6976 -18.0031 1.27479 -18.0031 24.2063 -3.52978 1.27481 -3.52975 -2.30893 GPRESSAVG: 3524000 -20.3162 -17.7839 1.79717 -17.8813 23.9104 -3.57541 0.738824 -3.68848 -2.3437 TIMING: 3524000 CPU: 9226.37, 0.00256353/step Wall: 9226.37, 0.00256353/step, 4.6115 hours remaining, 209.207031 MB of memory in use. ENERGY: 3524000 601.9282 1828.4445 1699.2284 99.5371 -212325.8322 17983.3367 0.0000 0.0000 34796.6408 -155316.7164 301.7745 -190113.3572 -155229.0521 299.8562 -134.5627 -101.4239 560184.3368 0.3999 0.4168 LDB: ============= START OF LOAD BALANCING ============== 9230.3 LDB: ============== END OF LOAD BALANCING =============== 9230.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9230.3 LDB: ============= START OF LOAD BALANCING ============== 9230.56 LDB: Largest compute 5839 load 0.023029 is 19.3% of average load 0.119623 LDB: Average compute 0.001339 is 1.1% of average load 0.119623 LDB: TIME 9230.56 LOAD: AVG 0.119623 MAX 0.159737 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.707 MB LDB: TIME 9230.56 LOAD: AVG 0.119623 MAX 0.159737 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.707 MB LDB: TIME 9230.56 LOAD: AVG 0.119623 MAX 0.159737 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.707 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9230.56 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9230.57 PRESSURE: 3525000 -174.663 -121.472 82.8315 -121.471 67.9526 -36.0514 82.8305 -36.0532 -278.457 GPRESSURE: 3525000 -176.006 -148.817 148.297 -112.074 99.5297 -45.3254 69.5919 -12.328 -210.411 PRESSAVG: 3525000 1.78109 -14.4413 -11.3386 -14.4413 16.5186 -23.3736 -11.3386 -23.3737 -14.7344 GPRESSAVG: 3525000 1.60156 -14.89 -11.7239 -14.6493 16.7051 -23.3197 -11.3369 -23.54 -14.7567 TIMING: 3525000 CPU: 9228.96, 0.00258174/step Wall: 9228.96, 0.00258174/step, 4.64355 hours remaining, 207.242188 MB of memory in use. ENERGY: 3525000 576.1551 1774.8630 1696.7841 101.6292 -212302.0825 18091.4811 0.0000 0.0000 34559.7164 -155501.4535 299.7198 -190061.1699 -155396.4553 299.6800 -128.3889 -95.6290 563085.0519 1.1884 1.1833 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3525000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3525000 WRITING COORDINATES TO RESTART FILE AT STEP 3525000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3525000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3526000 -21.9728 164.512 -70.8622 164.511 -72.4056 -82.0463 -70.8611 -82.0458 184.188 GPRESSURE: 3526000 22.6282 201.435 -23.0786 152.013 -59.0141 -115.557 -142.051 -108.551 227.516 PRESSAVG: 3526000 -8.55879 -23.5018 -27.6212 -23.5019 11.8952 -27.1292 -27.6212 -27.1292 -2.96301 GPRESSAVG: 3526000 -8.19691 -23.066 -27.5077 -23.7551 12.011 -27.1018 -27.5824 -27.3003 -3.31478 TIMING: 3526000 CPU: 9231.59, 0.00262965/step Wall: 9231.59, 0.00262965/step, 4.72898 hours remaining, 207.570312 MB of memory in use. ENERGY: 3526000 629.0269 1784.3897 1745.7394 109.1655 -212471.5401 18311.9896 0.0000 0.0000 34445.4675 -155445.7616 298.7290 -189891.2290 -155350.0177 298.9038 29.9364 63.7101 560298.3590 0.1245 0.1664 PRESSURE: 3527000 -132.385 -128.923 -52.103 -128.923 -240.206 -141.851 -52.1025 -141.851 -128.133 GPRESSURE: 3527000 -69.5329 -3.04075 65.7532 -158.749 -200.299 -164.928 -105.301 -150.382 -127.606 PRESSAVG: 3527000 10.3795 19.7782 -8.10411 19.7782 23.9401 23.4523 -8.10409 23.4523 -34.3758 GPRESSAVG: 3527000 10.0054 19.958 -8.13809 19.9171 23.9619 22.6718 -8.12012 23.8195 -34.2004 TIMING: 3527000 CPU: 9234.15, 0.00256442/step Wall: 9234.15, 0.00256442/step, 4.61097 hours remaining, 207.828125 MB of memory in use. ENERGY: 3527000 614.0441 1761.1172 1717.6878 92.8035 -212228.7114 18047.0498 0.0000 0.0000 34585.4442 -155410.5647 299.9429 -189996.0089 -155326.9796 299.3911 -166.9078 -132.4793 562047.7771 -0.0187 -0.0777 PRESSURE: 3528000 329.123 -32.2081 -36.1701 -32.2084 276.341 -4.71215 -36.1704 -4.71053 253.841 GPRESSURE: 3528000 326.698 -15.4484 -117.547 -11.2729 375.239 36.9291 3.42097 -23.4498 265.458 PRESSAVG: 3528000 4.32835 -22.0107 29.6159 -22.0107 -0.415116 5.34799 29.616 5.34804 3.28481 GPRESSAVG: 3528000 4.31988 -22.2212 29.3922 -21.7897 -0.771214 6.03022 29.3668 4.9671 3.49478 TIMING: 3528000 CPU: 9236.72, 0.00256599/step Wall: 9236.72, 0.00256599/step, 4.61308 hours remaining, 207.828125 MB of memory in use. ENERGY: 3528000 544.6234 1831.7098 1716.9050 101.8323 -212930.4930 18668.1265 0.0000 0.0000 34474.3820 -155592.9140 298.9797 -190067.2960 -155504.8301 299.2101 286.4350 322.4652 560131.0091 2.3993 2.3478 LDB: ============= START OF LOAD BALANCING ============== 9240.64 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 9240.64 LDB: =============== DONE WITH MIGRATION ================ 9240.64 LDB: ============= START OF LOAD BALANCING ============== 9240.9 LDB: Largest compute 5839 load 0.023680 is 19.8% of average load 0.119645 LDB: Average compute 0.001343 is 1.1% of average load 0.119645 LDB: TIME 9240.9 LOAD: AVG 0.119645 MAX 0.160773 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.73 MB LDB: TIME 9240.9 LOAD: AVG 0.119645 MAX 0.160773 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.793 MB LDB: TIME 9240.9 LOAD: AVG 0.119645 MAX 0.160773 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.793 MB LDB: ============== END OF LOAD BALANCING =============== 9240.91 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9240.91 PRESSURE: 3529000 -91.7569 19.188 -97.6925 19.1886 -206.949 53.1603 -97.6926 53.1604 73.61 GPRESSURE: 3529000 -76.4938 83.8206 -79.4685 4.49827 -126.883 112.905 -118.77 10.2254 78.8408 PRESSAVG: 3529000 18.1345 -2.8767 -42.3049 -2.87666 -17.5289 22.7154 -42.305 22.7154 11.0358 GPRESSAVG: 3529000 17.941 -2.83602 -42.0106 -2.73605 -17.2556 22.3265 -42.7929 23.1671 11.0524 TIMING: 3529000 CPU: 9239.3, 0.0025872/step Wall: 9239.3, 0.0025872/step, 4.65048 hours remaining, 206.757812 MB of memory in use. ENERGY: 3529000 635.7031 1751.9342 1730.9410 89.9979 -212313.0863 18251.7883 0.0000 0.0000 34304.3312 -155548.3906 297.5050 -189852.7218 -155451.3659 298.5968 -75.0320 -41.5121 561164.0118 3.8805 3.9126 PRESSURE: 3530000 0.279493 -1.95488 29.0401 -1.95552 -84.0047 93.0257 29.0402 93.0254 -408.262 GPRESSURE: 3530000 -0.0326946 -22.1445 85.5104 87.1477 -1.88125 85.4076 -49.0298 113.999 -392.804 PRESSAVG: 3530000 -23.4172 -1.29502 16.268 -1.29501 28.1308 5.96118 16.268 5.96123 8.28581 GPRESSAVG: 3530000 -23.2357 -0.995591 16.2401 -1.77548 28.2148 6.44256 16.1663 5.64306 8.09404 TIMING: 3530000 CPU: 9241.88, 0.00257477/step Wall: 9241.88, 0.00257477/step, 4.62744 hours remaining, 207.000000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3530000 568.7235 1823.7908 1733.2627 110.2518 -212648.7427 18119.0649 0.0000 0.0000 34500.6453 -155793.0037 299.2075 -190293.6490 -155697.8322 298.5721 -163.9959 -131.5727 560663.5558 4.3331 4.3577 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3530000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3530000 WRITING COORDINATES TO RESTART FILE AT STEP 3530000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3530000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3531000 -333.133 40.0492 -179.483 40.0502 -41.3119 251.599 -179.484 251.598 12.8088 GPRESSURE: 3531000 -284.024 -24.1115 -97.3097 59.0683 8.55424 224.923 -244.905 341.403 3.74229 PRESSAVG: 3531000 14.9079 11.3247 -11.8202 11.3247 14.4397 22.5078 -11.8202 22.5078 -29.0197 GPRESSAVG: 3531000 15.0021 10.9295 -11.7657 11.6674 14.432 22.3442 -11.4098 22.5983 -29.0372 TIMING: 3531000 CPU: 9244.47, 0.00258935/step Wall: 9244.47, 0.00258935/step, 4.65292 hours remaining, 207.125000 MB of memory in use. ENERGY: 3531000 595.4496 1807.2240 1702.9277 96.9350 -212307.3715 17983.5940 0.0000 0.0000 34589.1825 -155532.0587 299.9753 -190121.2413 -155442.8592 298.7342 -120.5453 -90.5757 561056.3247 0.1093 0.1323 PRESSURE: 3532000 191.625 13.5248 -18.1488 13.5242 -14.8882 245.072 -18.1492 245.071 67.9679 GPRESSURE: 3532000 183.71 46.014 59.022 30.8577 21.2616 210.567 -30.9165 260.24 122.78 PRESSAVG: 3532000 -9.36811 20.2727 17.3966 20.2727 6.87655 -9.3227 17.3967 -9.32272 -14.0123 GPRESSAVG: 3532000 -9.59036 20.3378 17.2582 20.3118 6.67167 -9.25568 17.5106 -9.7096 -13.6897 TIMING: 3532000 CPU: 9247.04, 0.00257591/step Wall: 9247.04, 0.00257591/step, 4.62806 hours remaining, 207.125000 MB of memory in use. ENERGY: 3532000 574.6358 1841.7553 1734.4812 107.9493 -212798.5911 18364.0169 0.0000 0.0000 34653.1079 -155522.6448 300.5297 -190175.7527 -155433.2214 298.4982 81.5684 109.2505 559328.2536 -5.5013 -5.5361 LDB: ============= START OF LOAD BALANCING ============== 9250.97 LDB: ============== END OF LOAD BALANCING =============== 9250.97 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9250.97 LDB: ============= START OF LOAD BALANCING ============== 9251.23 LDB: Largest compute 5839 load 0.023404 is 19.6% of average load 0.119599 LDB: Average compute 0.001343 is 1.1% of average load 0.119599 LDB: TIME 9251.23 LOAD: AVG 0.119599 MAX 0.160892 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.684 MB LDB: TIME 9251.23 LOAD: AVG 0.119599 MAX 0.160892 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.832 MB LDB: TIME 9251.23 LOAD: AVG 0.119599 MAX 0.160892 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.832 MB LDB: ============== END OF LOAD BALANCING =============== 9251.23 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9251.24 PRESSURE: 3533000 242.269 217.064 -124.478 217.062 169.415 46.5056 -124.48 46.5066 -65.1714 GPRESSURE: 3533000 282.959 204.782 -2.8266 219.105 208.092 58.3048 -119.404 109.959 -58.6847 PRESSAVG: 3533000 11.0579 -11.0164 -16.4921 -11.0164 12.4673 9.53981 -16.492 9.5398 -6.09855 GPRESSAVG: 3533000 11.3768 -11.344 -16.534 -10.7836 12.3226 9.24293 -16.7778 9.87837 -6.26074 TIMING: 3533000 CPU: 9249.62, 0.00258137/step Wall: 9249.62, 0.00258137/step, 4.63714 hours remaining, 207.976562 MB of memory in use. ENERGY: 3533000 613.1415 1707.5120 1745.7909 103.8419 -212346.0779 18295.2018 0.0000 0.0000 34673.9121 -155206.6777 300.7101 -189880.5897 -155109.4599 299.1719 115.5041 144.1220 560880.7037 5.8089 5.8129 PRESSURE: 3534000 -81.3655 10.82 -42.2513 10.8193 -238.073 186.949 -42.2501 186.948 57.433 GPRESSURE: 3534000 -12.3054 -20.6561 5.57256 20.6831 -245.07 176.563 30.382 97.5031 91.3884 PRESSAVG: 3534000 47.8105 -11.9893 -5.92737 -11.9893 -37.9385 26.8947 -5.92731 26.8947 -17.3154 GPRESSAVG: 3534000 47.7228 -11.5621 -5.91001 -11.9662 -37.7615 27.1755 -5.97162 26.7682 -17.363 TIMING: 3534000 CPU: 9252.2, 0.00257626/step Wall: 9252.2, 0.00257626/step, 4.62724 hours remaining, 207.976562 MB of memory in use. ENERGY: 3534000 623.7479 1819.3448 1702.1497 97.6143 -212649.3564 18388.0976 0.0000 0.0000 34527.8899 -155490.5123 299.4438 -190018.4022 -155405.8320 299.2866 -87.3352 -55.3289 561413.0459 -2.4811 -2.4672 PRESSURE: 3535000 -16.4066 -20.3697 -9.37646 -20.3695 -128.946 -55.8919 -9.37579 -55.8928 4.85779 GPRESSURE: 3535000 63.6183 14.9311 87.7509 -52.0325 -109.656 -1.35744 -165.694 -65.6813 11.8782 PRESSAVG: 3535000 -9.77289 32.2613 -13.0901 32.2614 -2.74908 23.6324 -13.0901 23.6323 0.323261 GPRESSAVG: 3535000 -9.78327 31.9522 -13.189 31.7073 -2.7134 23.0757 -13.0082 24.134 0.312585 TIMING: 3535000 CPU: 9254.77, 0.00256794/step Wall: 9254.77, 0.00256794/step, 4.6116 hours remaining, 208.179688 MB of memory in use. ENERGY: 3535000 627.2166 1798.6548 1707.4279 109.4953 -212324.2728 18252.3189 0.0000 0.0000 34464.5426 -155364.6166 298.8944 -189829.1592 -155268.6707 299.4547 -46.8315 -11.3865 561729.9009 -4.0662 -4.0614 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3535000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3535000 WRITING COORDINATES TO RESTART FILE AT STEP 3535000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3535000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3536000 -175.043 30.9158 74.9051 30.9156 -135.649 -146.722 74.9053 -146.72 337.131 GPRESSURE: 3536000 -151.869 44.3083 67.9674 -21.0822 -78.6438 -106.61 101.936 -183.521 351.317 PRESSAVG: 3536000 8.9924 27.1146 4.85123 27.1146 -13.6305 -19.6696 4.85126 -19.6697 -10.0995 GPRESSAVG: 3536000 8.8771 27.3609 4.88012 27.1875 -13.5116 -18.8892 4.98786 -20.3031 -10.0864 TIMING: 3536000 CPU: 9257.62, 0.00285174/step Wall: 9257.62, 0.00285174/step, 5.12046 hours remaining, 208.179688 MB of memory in use. ENERGY: 3536000 645.2889 1831.4603 1724.5723 106.4333 -212089.1171 18205.2830 0.0000 0.0000 34530.1625 -155045.9169 299.4635 -189576.0794 -154958.2073 300.0872 8.8131 40.2679 562345.6021 -4.9125 -4.9070 LDB: ============= START OF LOAD BALANCING ============== 9261.54 LDB: ============== END OF LOAD BALANCING =============== 9261.54 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9261.54 LDB: ============= START OF LOAD BALANCING ============== 9261.8 LDB: Largest compute 5839 load 0.025947 is 21.7% of average load 0.119631 LDB: Average compute 0.001338 is 1.1% of average load 0.119631 LDB: TIME 9261.81 LOAD: AVG 0.119631 MAX 0.160521 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.316 MB LDB: TIME 9261.81 LOAD: AVG 0.119631 MAX 0.160521 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.391 MB LDB: TIME 9261.81 LOAD: AVG 0.119631 MAX 0.160521 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.391 MB LDB: ============== END OF LOAD BALANCING =============== 9261.81 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9261.81 PRESSURE: 3537000 71.1911 17.657 -70.14 17.6558 105.047 26.3135 -70.1391 26.316 -32.2187 GPRESSURE: 3537000 105.932 55.1768 -14.0653 10.604 111.637 48.8555 -168.556 8.34966 32.9385 PRESSAVG: 3537000 19.4696 -0.88705 16.4316 -0.887027 -37.9626 5.70895 16.4316 5.70895 21.341 GPRESSAVG: 3537000 19.4958 -0.879019 16.5121 -1.26149 -37.8866 5.22628 16.3493 6.08182 21.2852 TIMING: 3537000 CPU: 9260.2, 0.00258145/step Wall: 9260.2, 0.00258145/step, 4.63441 hours remaining, 208.316406 MB of memory in use. ENERGY: 3537000 613.2001 1820.1121 1711.5308 106.2085 -212447.0184 18408.7384 0.0000 0.0000 34332.0090 -155455.2196 297.7450 -189787.2285 -155366.3449 299.7789 48.0063 83.5026 561572.1017 0.9493 0.9648 PRESSURE: 3538000 9.20611 -29.2083 -124.27 -29.2087 73.4912 151.163 -124.271 151.163 107.635 GPRESSURE: 3538000 51.2111 -20.3317 -106.898 21.1539 118.308 106.004 -111.575 179.723 125.314 PRESSAVG: 3538000 42.0457 19.6736 19.4309 19.6736 -37.9433 -5.99723 19.4309 -5.99719 0.38504 GPRESSAVG: 3538000 42.0989 19.7571 19.9426 19.5777 -38.1309 -6.05977 19.7687 -5.93437 0.292956 TIMING: 3538000 CPU: 9262.76, 0.00256164/step Wall: 9262.76, 0.00256164/step, 4.59815 hours remaining, 208.433594 MB of memory in use. ENERGY: 3538000 604.2311 1790.1717 1717.5293 90.9399 -212557.1651 18360.4078 0.0000 0.0000 34809.6008 -155184.2844 301.8869 -189993.8852 -155085.3445 299.0773 63.4441 98.2775 561592.8761 1.4958 1.4203 PRESSURE: 3539000 -208.257 35.6105 -86.9724 35.6099 -207.649 5.19699 -86.9719 5.19727 -260.02 GPRESSURE: 3539000 -192.348 -10.0087 -40.1286 38.5879 -172.358 7.06263 -42.6451 16.7277 -205.207 PRESSAVG: 3539000 4.24116 33.559 6.03142 33.559 -39.2904 40.3163 6.03143 40.3163 23.4938 GPRESSAVG: 3539000 4.39131 33.387 5.38817 33.439 -39.1734 40.2173 5.86483 40.0858 23.2274 TIMING: 3539000 CPU: 9265.33, 0.00257022/step Wall: 9265.33, 0.00257022/step, 4.61284 hours remaining, 208.433594 MB of memory in use. ENERGY: 3539000 643.2451 1801.1773 1729.0771 89.8827 -211891.5964 17977.3407 0.0000 0.0000 34588.5999 -155062.2737 299.9703 -189650.8736 -154976.6769 299.9217 -225.3089 -189.9709 562183.4192 -3.8518 -3.8516 PRESSURE: 3540000 -192.794 192.94 61.4798 192.94 264.645 1.55138 61.4792 1.55115 26.9676 GPRESSURE: 3540000 -171.069 292.457 99.0295 62.4404 270.678 11.9736 69.4134 -2.78068 89.8806 PRESSAVG: 3540000 -13.3427 32.6071 29.8331 32.6071 17.532 -0.500582 29.8332 -0.500598 -15.3007 GPRESSAVG: 3540000 -13.8259 32.7268 29.8612 32.5188 17.6606 -0.053953 29.9835 -0.609435 -15.0458 TIMING: 3540000 CPU: 9267.9, 0.00257093/step Wall: 9267.9, 0.00257093/step, 4.61339 hours remaining, 208.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3540000 592.6523 1835.3720 1725.4036 92.2425 -212444.4865 18370.6696 0.0000 0.0000 34760.0006 -155068.1458 301.4568 -189828.1464 -154975.8320 300.0836 32.9395 63.1631 563307.7239 -3.7038 -3.7370 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3540000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3540000 WRITING COORDINATES TO RESTART FILE AT STEP 3540000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3540000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 9271.91 LDB: ============== END OF LOAD BALANCING =============== 9271.91 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9271.91 LDB: ============= START OF LOAD BALANCING ============== 9272.17 LDB: Largest compute 5839 load 0.026153 is 21.9% of average load 0.119616 LDB: Average compute 0.001342 is 1.1% of average load 0.119616 LDB: TIME 9272.17 LOAD: AVG 0.119616 MAX 0.160675 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.934 MB LDB: TIME 9272.17 LOAD: AVG 0.119616 MAX 0.160675 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.066 MB LDB: TIME 9272.18 LOAD: AVG 0.119616 MAX 0.160675 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.066 MB LDB: ============== END OF LOAD BALANCING =============== 9272.18 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9272.18 PRESSURE: 3541000 -307.553 -113.527 14.2429 -113.527 80.277 -167.446 14.2433 -167.446 -123.202 GPRESSURE: 3541000 -264.424 -145.16 18.5044 -179.964 105.638 -117.531 -48.0643 -176.758 -92.6264 PRESSAVG: 3541000 -21.2275 22.5551 28.9708 22.5551 -9.79194 -1.07674 28.9708 -1.07677 37.4004 GPRESSAVG: 3541000 -21.0745 22.527 29.0793 22.7448 -9.99889 -1.34138 28.7213 -0.945099 37.4712 TIMING: 3541000 CPU: 9270.57, 0.00266888/step Wall: 9270.57, 0.00266888/step, 4.78842 hours remaining, 208.992188 MB of memory in use. ENERGY: 3541000 598.1281 1791.0602 1709.3192 101.0354 -212184.9621 18062.7730 0.0000 0.0000 34736.4231 -155186.2232 301.2523 -189922.6463 -155087.6086 299.7775 -116.8260 -83.8041 561368.4758 2.1270 2.1326 PRESSURE: 3542000 253.416 7.28486 120.873 7.28506 -0.999274 -71.9603 120.873 -71.9602 -55.7118 GPRESSURE: 3542000 280.621 -61.1062 42.9576 8.75004 3.36924 23.0964 165.08 -43.2989 12.5212 PRESSAVG: 3542000 -1.5425 9.18092 -19.1049 9.18095 37.6201 -11.5126 -19.1049 -11.5127 -8.49324 GPRESSAVG: 3542000 -1.56806 9.38106 -19.3287 9.18626 37.7853 -11.0509 -18.8369 -11.8277 -8.56505 TIMING: 3542000 CPU: 9273.14, 0.00256994/step Wall: 9273.14, 0.00256994/step, 4.61018 hours remaining, 209.191406 MB of memory in use. ENERGY: 3542000 614.5565 1765.7827 1732.0805 103.6796 -212339.0605 18375.4299 0.0000 0.0000 34664.5978 -155082.9335 300.6294 -189747.5313 -154996.4047 299.8852 65.5684 98.8373 561884.8442 9.1948 9.2174 PRESSURE: 3543000 -335.719 21.3336 -4.58875 21.3342 101.732 -211.59 -4.58946 -211.592 -49.9015 GPRESSURE: 3543000 -320.648 80.2878 37.1074 34.4575 147.628 -301.647 -38.4431 -28.6491 -23.711 PRESSAVG: 3543000 29.5708 30.3809 -33.9179 30.3809 -16.0539 16.1502 -33.9179 16.1502 -14.2136 GPRESSAVG: 3543000 29.6615 30.1661 -33.4833 30.7433 -16.2152 16.1032 -34.2592 16.283 -14.1814 TIMING: 3543000 CPU: 9275.72, 0.00257276/step Wall: 9275.72, 0.00257276/step, 4.61453 hours remaining, 209.207031 MB of memory in use. ENERGY: 3543000 599.5456 1811.8848 1708.3555 102.0791 -211673.2169 17966.3274 0.0000 0.0000 34396.7071 -155088.3174 298.3061 -189485.0245 -154996.5967 299.6603 -94.6297 -65.5770 561790.9512 -0.2322 -0.2450 PRESSURE: 3544000 -194.414 143.722 57.2714 143.722 -102.552 63.9819 57.2708 63.9822 205.885 GPRESSURE: 3544000 -136.195 167.89 120.622 101.133 -26.1061 29.6692 -23.0898 69.6535 172.913 PRESSAVG: 3544000 38.5132 -18.5898 20.2675 -18.5898 -20.9284 7.89936 20.2675 7.89938 -32.0178 GPRESSAVG: 3544000 38.5235 -18.2103 19.9442 -18.6884 -20.9256 7.66345 20.3899 7.75246 -32.2548 TIMING: 3544000 CPU: 9278.29, 0.0025724/step Wall: 9278.29, 0.0025724/step, 4.61317 hours remaining, 209.207031 MB of memory in use. ENERGY: 3544000 581.2343 1804.9944 1720.7865 106.3582 -212577.8844 18373.6266 0.0000 0.0000 34496.9191 -155493.9653 299.1752 -189990.8845 -155399.6958 299.5217 -30.3607 3.5372 561350.4256 -4.8110 -4.8856 LDB: ============= START OF LOAD BALANCING ============== 9282.22 LDB: ============== END OF LOAD BALANCING =============== 9282.22 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9282.22 LDB: ============= START OF LOAD BALANCING ============== 9282.48 LDB: Largest compute 5839 load 0.024636 is 20.6% of average load 0.119627 LDB: Average compute 0.001341 is 1.1% of average load 0.119627 LDB: TIME 9282.48 LOAD: AVG 0.119627 MAX 0.16155 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.703 MB LDB: TIME 9282.48 LOAD: AVG 0.119627 MAX 0.16155 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.703 MB LDB: TIME 9282.48 LOAD: AVG 0.119627 MAX 0.16155 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.703 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9282.48 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9282.49 PRESSURE: 3545000 212.072 27.9673 -200.373 27.967 -161.999 26.6655 -200.373 26.6661 -1.569 GPRESSURE: 3545000 291.849 42.4781 -108.347 40.4563 -175.028 91.6634 -175.465 -41.5766 39.8815 PRESSAVG: 3545000 9.66551 29.8226 -13.9845 29.8226 -28.8834 -10.6018 -13.9844 -10.6019 26.5976 GPRESSAVG: 3545000 9.63738 29.7139 -13.6934 29.4585 -28.6508 -10.1252 -13.8035 -10.693 26.6869 TIMING: 3545000 CPU: 9280.88, 0.0025909/step Wall: 9280.88, 0.0025909/step, 4.64563 hours remaining, 208.945312 MB of memory in use. ENERGY: 3545000 614.0643 1779.9875 1721.7869 110.9122 -212174.3462 18146.9233 0.0000 0.0000 34341.5692 -155459.1028 297.8279 -189800.6720 -155369.3316 299.2578 16.1680 52.2343 561438.4853 2.4599 2.5578 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3545000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3545000 WRITING COORDINATES TO RESTART FILE AT STEP 3545000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3545000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3546000 -23.6037 -3.66962 -57.6435 -3.67017 84.5526 -26.6193 -57.6441 -26.6196 -33.9355 GPRESSURE: 3546000 -21.5886 54.2704 -36.508 -37.9428 107.801 -20.0944 -30.5792 -42.319 35.3628 PRESSAVG: 3546000 15.7346 -1.13455 -25.1423 -1.13456 -21.9594 -5.17188 -25.1422 -5.17183 10.7131 GPRESSAVG: 3546000 15.8783 -1.09171 -25.8033 -1.04666 -22.1792 -5.48896 -24.9599 -5.09031 10.8374 TIMING: 3546000 CPU: 9283.47, 0.00259329/step Wall: 9283.47, 0.00259329/step, 4.64919 hours remaining, 209.148438 MB of memory in use. ENERGY: 3546000 587.0619 1811.5944 1699.1676 98.9548 -212587.2813 18395.4400 0.0000 0.0000 34508.6510 -155486.4116 299.2769 -189995.0626 -155394.6753 298.9273 9.0045 40.5252 560412.5731 1.4961 1.5122 PRESSURE: 3547000 108.744 174.926 -21.9306 174.926 127.937 82.5927 -21.9309 82.592 2.50176 GPRESSURE: 3547000 133.981 251.067 26.8467 116.28 140.69 62.7509 -74.009 -0.963925 44.2306 PRESSAVG: 3547000 21.4369 3.50862 -3.17852 3.5086 -32.7308 -1.9177 -3.17848 -1.91771 18.5755 GPRESSAVG: 3547000 21.732 3.16815 -2.97374 3.99735 -32.7899 -1.603 -3.17981 -2.10454 18.2959 TIMING: 3547000 CPU: 9286.05, 0.00257848/step Wall: 9286.05, 0.00257848/step, 4.62192 hours remaining, 209.148438 MB of memory in use. ENERGY: 3547000 580.2833 1808.7501 1704.4794 104.5478 -212670.2854 18569.2179 0.0000 0.0000 34639.8030 -155263.2039 300.4143 -189903.0069 -155169.0350 299.7163 79.7274 106.3005 562005.7085 2.4272 2.4126 PRESSURE: 3548000 306.671 -2.07251 -80.6382 -2.07226 239.088 61.7306 -80.6388 61.7289 9.12869 GPRESSURE: 3548000 314.876 23.5722 -125.724 -57.6616 329.319 118.614 -91.6581 27.3208 21.8411 PRESSAVG: 3548000 -6.2847 -11.7826 3.0857 -11.7826 -16.6397 11.9967 3.08571 11.9967 34.913 GPRESSAVG: 3548000 -6.52124 -11.9632 3.41837 -12.2383 -16.5235 12.2547 2.93327 11.9379 35.3463 TIMING: 3548000 CPU: 9288.61, 0.0025596/step Wall: 9288.61, 0.0025596/step, 4.58738 hours remaining, 209.148438 MB of memory in use. ENERGY: 3548000 599.7437 1782.5721 1707.0130 119.0252 -212663.3554 18593.0898 0.0000 0.0000 34578.7432 -155283.1684 299.8848 -189861.9115 -155200.5547 299.9729 184.9623 222.0121 562326.5454 3.9962 4.1005 LDB: ============= START OF LOAD BALANCING ============== 9292.53 LDB: ============== END OF LOAD BALANCING =============== 9292.53 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9292.54 LDB: ============= START OF LOAD BALANCING ============== 9292.79 LDB: Largest compute 5839 load 0.025542 is 21.3% of average load 0.119653 LDB: Average compute 0.001343 is 1.1% of average load 0.119653 LDB: TIME 9292.8 LOAD: AVG 0.119653 MAX 0.160025 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.543 MB LDB: TIME 9292.8 LOAD: AVG 0.119653 MAX 0.160025 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.621 MB LDB: TIME 9292.8 LOAD: AVG 0.119653 MAX 0.160025 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.621 MB LDB: ============== END OF LOAD BALANCING =============== 9292.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9292.8 PRESSURE: 3549000 -59.6246 79.3763 -113.689 79.3763 64.7647 112.356 -113.69 112.356 16.0139 GPRESSURE: 3549000 -53.1331 87.02 -126.316 90.0445 97.4062 126.617 -102.122 53.7141 71.5063 PRESSAVG: 3549000 -16.725 14.1892 -2.25214 14.1892 13.9389 24.5591 -2.25215 24.5591 4.51337 GPRESSAVG: 3549000 -16.4089 14.5679 -2.0967 14.1665 13.9098 24.3402 -2.53842 24.5236 4.23841 TIMING: 3549000 CPU: 9291.19, 0.002583/step Wall: 9291.19, 0.002583/step, 4.62859 hours remaining, 209.070312 MB of memory in use. ENERGY: 3549000 620.4934 1823.1277 1718.9707 88.7001 -212478.1353 18293.6803 0.0000 0.0000 34395.7706 -155537.3926 298.2980 -189933.1632 -155437.8004 299.5401 7.0513 38.5931 561147.0592 0.5757 0.5798 PRESSURE: 3550000 -46.053 -30.662 17.6506 -30.6609 -170.531 82.7782 17.6504 82.7783 -127.554 GPRESSURE: 3550000 23.8366 -32.4156 25.6516 -50.7916 -105.363 16.8603 -14.2338 69.8862 -153.957 PRESSAVG: 3550000 -37.2913 1.02145 14.9251 1.02146 8.26751 8.95628 14.9251 8.9563 22.8093 GPRESSAVG: 3550000 -37.3345 1.01032 14.529 0.888692 8.42112 8.63382 15.0108 9.04633 22.6289 TIMING: 3550000 CPU: 9293.78, 0.00258195/step Wall: 9293.78, 0.00258195/step, 4.62599 hours remaining, 209.492188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3550000 601.3617 1801.4367 1703.0538 96.4586 -212427.8296 18054.3965 0.0000 0.0000 34328.1768 -155842.9456 297.7118 -190171.1224 -155740.0108 298.2200 -114.7128 -78.4942 561272.5545 -2.0715 -2.0948 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3550000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3550000 WRITING COORDINATES TO RESTART FILE AT STEP 3550000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3550000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3551000 -235.326 44.1209 76.4536 44.1209 228.238 -36.0248 76.4548 -36.024 27.641 GPRESSURE: 3551000 -179.209 102.136 103.267 54.5248 246.759 -14.2126 67.9015 -41.98 39.7554 PRESSAVG: 3551000 29.4486 19.188 12.2704 19.188 -12.2046 -14.3239 12.2703 -14.3239 -13.2405 GPRESSAVG: 3551000 29.6234 18.7233 12.3648 19.2672 -12.1647 -14.1736 12.4489 -14.383 -13.0986 TIMING: 3551000 CPU: 9296.43, 0.00265512/step Wall: 9296.43, 0.00265512/step, 4.75636 hours remaining, 209.492188 MB of memory in use. ENERGY: 3551000 597.6635 1776.0928 1713.8317 103.7937 -212478.6726 18319.5130 0.0000 0.0000 34546.4261 -155421.3517 299.6045 -189967.7779 -155323.3446 298.2593 6.8510 35.7685 561614.4100 1.3345 1.4533 PRESSURE: 3552000 -11.7897 47.1042 -22.1782 47.1039 -64.5678 75.5677 -22.178 75.5685 -128.797 GPRESSURE: 3552000 11.2514 21.7947 -70.5831 85.8715 23.9631 79.336 12.1425 7.07667 -133.174 PRESSAVG: 3552000 -12.8896 -10.7979 17.307 -10.7979 8.83987 -15.2645 17.3071 -15.2645 -5.14145 GPRESSAVG: 3552000 -13.1092 -10.2181 17.2335 -10.8932 8.90466 -15.4805 17.0891 -15.4081 -4.98044 TIMING: 3552000 CPU: 9299, 0.0025706/step Wall: 9299, 0.0025706/step, 4.60423 hours remaining, 209.492188 MB of memory in use. ENERGY: 3552000 613.1279 1814.2829 1694.3515 97.5186 -212361.6391 18218.6615 0.0000 0.0000 34186.2262 -155737.4706 296.4807 -189923.6967 -155646.5555 298.7378 -68.3848 -32.6533 561592.1528 -3.0637 -3.0617 LDB: ============= START OF LOAD BALANCING ============== 9302.93 LDB: ============== END OF LOAD BALANCING =============== 9302.93 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9302.93 LDB: ============= START OF LOAD BALANCING ============== 9303.18 LDB: Largest compute 5839 load 0.025616 is 21.4% of average load 0.119639 LDB: Average compute 0.001340 is 1.1% of average load 0.119639 LDB: TIME 9303.19 LOAD: AVG 0.119639 MAX 0.159112 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.934 MB LDB: TIME 9303.19 LOAD: AVG 0.119639 MAX 0.159112 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.934 MB LDB: TIME 9303.19 LOAD: AVG 0.119639 MAX 0.159112 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.934 MB LDB: ============== END OF LOAD BALANCING =============== 9303.19 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9303.19 PRESSURE: 3553000 197.471 8.99659 100.418 8.99614 179.165 -150.465 100.418 -150.466 -64.8539 GPRESSURE: 3553000 248.498 50.1179 141.172 14.5103 209.34 -30.1241 63.8919 -177.53 -43.1839 PRESSAVG: 3553000 9.53341 1.66819 -8.38893 1.66817 -6.90933 7.976 -8.38895 7.976 6.57092 GPRESSAVG: 3553000 9.90739 1.871 -8.00424 1.59707 -6.97722 8.14086 -8.52948 7.67952 6.2798 TIMING: 3553000 CPU: 9301.58, 0.00257888/step Wall: 9301.58, 0.00257888/step, 4.61834 hours remaining, 207.167969 MB of memory in use. ENERGY: 3553000 631.9423 1827.3473 1704.3270 109.7144 -212964.1349 18643.3344 0.0000 0.0000 34404.3162 -155643.1534 298.3721 -190047.4696 -155552.0761 298.6495 103.9274 138.2183 561225.1189 3.0650 3.0700 PRESSURE: 3554000 -4.06555 244.111 29.502 244.111 -119.579 53.3093 29.5005 53.3098 -113.496 GPRESSURE: 3554000 36.223 328.142 62.4195 218.166 -120.429 81.0691 -7.41683 29.4602 -50.4554 PRESSAVG: 3554000 -10.9027 0.628686 33.3694 0.628724 -20.3042 16.9965 33.3695 16.9965 11.4525 GPRESSAVG: 3554000 -10.9756 0.488504 32.6401 0.762212 -20.3841 17.0762 33.6719 16.6911 11.828 TIMING: 3554000 CPU: 9304.15, 0.00257017/step Wall: 9304.15, 0.00257017/step, 4.60203 hours remaining, 207.371094 MB of memory in use. ENERGY: 3554000 590.9565 1814.8673 1720.5330 97.2275 -212587.0150 18275.2297 0.0000 0.0000 34559.8692 -155528.3317 299.7211 -190088.2010 -155429.1507 298.7231 -79.0468 -44.8870 562806.5590 -6.5848 -6.5106 PRESSURE: 3555000 167.77 -15.5728 -118.502 -15.5723 -279.51 4.64419 -118.502 4.64446 -65.43 GPRESSURE: 3555000 172.026 -19.5452 -124.626 -15.489 -233.837 75.7731 -142.002 -52.6079 -14.8665 PRESSAVG: 3555000 24.2331 -10.7595 0.868417 -10.7595 -28.2861 6.53597 0.868421 6.53596 -4.20788 GPRESSAVG: 3555000 24.3045 -10.8055 0.829119 -10.4599 -28.2888 5.95519 0.935607 7.15639 -4.56044 TIMING: 3555000 CPU: 9306.71, 0.00256205/step Wall: 9306.71, 0.00256205/step, 4.58679 hours remaining, 207.574219 MB of memory in use. ENERGY: 3555000 592.7436 1797.3096 1766.5660 105.6704 -212262.6040 18136.0810 0.0000 0.0000 34260.2589 -155603.9746 297.1227 -189864.2335 -155511.3964 298.1935 -59.0566 -25.5591 560665.7541 -2.7536 -2.8483 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3555000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3555000 WRITING COORDINATES TO RESTART FILE AT STEP 3555000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3555000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3556000 22.26 -219.352 -35.1576 -219.352 -262.494 94.5724 -35.1575 94.5719 -27.0108 GPRESSURE: 3556000 36.7329 -237.137 -53.2016 -206.933 -150.748 62.1509 50.6875 123.721 -57.0431 PRESSAVG: 3556000 46.1588 -19.805 -23.4776 -19.805 -43.9675 22.2741 -23.4776 22.2741 -5.04718 GPRESSAVG: 3556000 46.361 -19.5398 -23.1044 -20.1747 -43.98 22.8201 -23.0154 21.7108 -5.33517 TIMING: 3556000 CPU: 9309.32, 0.00260212/step Wall: 9309.32, 0.00260212/step, 4.6578 hours remaining, 207.699219 MB of memory in use. ENERGY: 3556000 593.9117 1784.9376 1745.4375 105.7853 -212087.1581 17939.0326 0.0000 0.0000 34295.4418 -155622.6115 297.4279 -189918.0533 -155530.9463 298.4769 -89.0817 -57.0195 561984.6515 -0.9520 -0.9847 LDB: ============= START OF LOAD BALANCING ============== 9313.24 LDB: ============== END OF LOAD BALANCING =============== 9313.24 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9313.24 LDB: ============= START OF LOAD BALANCING ============== 9313.5 LDB: Largest compute 5839 load 0.024533 is 20.5% of average load 0.119636 LDB: Average compute 0.001338 is 1.1% of average load 0.119636 LDB: TIME 9313.5 LOAD: AVG 0.119636 MAX 0.160829 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.402 MB LDB: TIME 9313.5 LOAD: AVG 0.119636 MAX 0.160829 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.402 MB LDB: TIME 9313.5 LOAD: AVG 0.119636 MAX 0.160829 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.402 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9313.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9313.51 PRESSURE: 3557000 -325.071 28.664 -84.5014 28.6651 -161.944 227.868 -84.4993 227.869 -211.063 GPRESSURE: 3557000 -302.152 29.297 -89.6278 81.5548 -190.497 279.181 -76.544 213.724 -114.072 PRESSAVG: 3557000 35.4172 -9.44376 -1.89323 -9.44376 21.5141 -29.4937 -1.89321 -29.4937 -53.1914 GPRESSAVG: 3557000 35.243 -9.46295 -1.88852 -9.74377 21.672 -29.8292 -2.20156 -29.4033 -52.9993 TIMING: 3557000 CPU: 9311.89, 0.00257987/step Wall: 9311.89, 0.00257987/step, 4.61726 hours remaining, 206.773438 MB of memory in use. ENERGY: 3557000 586.2987 1783.6819 1721.7177 98.4595 -211829.8471 17740.7473 0.0000 0.0000 34490.3329 -155408.6091 299.1181 -189898.9420 -155314.4443 298.7599 -232.6924 -202.2403 560360.5983 1.2466 1.3052 PRESSURE: 3558000 53.2723 -99.17 5.04772 -99.1702 -26.4757 -29.0308 5.0464 -29.0306 -70.5473 GPRESSURE: 3558000 63.7039 -39.6919 -47.5388 -57.0775 31.0977 -3.0593 50.1065 -69.5215 -38.6536 PRESSAVG: 3558000 -4.93273 -22.4841 16.0516 -22.4841 18.4521 19.3266 16.0516 19.3265 8.34663 GPRESSAVG: 3558000 -4.70918 -22.4014 16.0313 -22.0677 18.5364 19.614 15.5646 19.2816 8.08663 TIMING: 3558000 CPU: 9314.46, 0.00256614/step Wall: 9314.46, 0.00256614/step, 4.59197 hours remaining, 206.773438 MB of memory in use. ENERGY: 3558000 637.6789 1769.0863 1730.2971 101.6387 -212492.8780 18221.9541 0.0000 0.0000 34635.0924 -155397.1305 300.3735 -190032.2228 -155299.9584 298.9141 -14.5836 18.7160 561733.4046 7.2887 7.3046 PRESSURE: 3559000 466.017 -57.514 -41.0704 -57.5147 82.767 -76.9853 -41.0698 -76.9864 3.33497 GPRESSURE: 3559000 466.946 -12.0728 -60.9751 -73.089 128.273 -73.3364 -56.7292 -67.468 47.1821 PRESSAVG: 3559000 30.8599 -16.5142 48.3227 -16.5142 -2.60646 -15.2337 48.3227 -15.2338 -14.5227 GPRESSAVG: 3559000 30.9803 -16.4084 48.227 -16.8738 -2.82143 -15.4673 48.3688 -15.3814 -14.48 TIMING: 3559000 CPU: 9317.04, 0.00257492/step Wall: 9317.04, 0.00257492/step, 4.60696 hours remaining, 206.773438 MB of memory in use. ENERGY: 3559000 607.0333 1786.7263 1729.7393 101.0906 -212445.0655 18579.8421 0.0000 0.0000 34176.1795 -155464.4543 296.3936 -189640.6339 -155370.4448 298.6811 184.0398 214.1336 561920.6096 4.5769 4.5596 PRESSURE: 3560000 122.468 -42.6397 159.923 -42.6392 55.5877 29.9576 159.921 29.956 96.3277 GPRESSURE: 3560000 212.125 -6.53681 132.46 -93.1345 78.4732 34.7771 120.45 -23.2376 85.1856 PRESSAVG: 3560000 27.2487 9.50332 -17.8213 9.50333 -9.85994 -4.50945 -17.8213 -4.50946 -12.1868 GPRESSAVG: 3560000 27.0252 9.71999 -17.8244 9.28994 -9.55678 -4.38722 -17.6384 -4.79549 -12.3144 TIMING: 3560000 CPU: 9319.61, 0.00256991/step Wall: 9319.61, 0.00256991/step, 4.59729 hours remaining, 206.773438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3560000 618.4275 1747.8908 1729.3902 103.3645 -212340.4468 18367.1392 0.0000 0.0000 34374.0409 -155400.1938 298.1095 -189774.2347 -155303.2563 299.0242 91.4612 125.2611 561159.2032 1.7340 1.7180 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3560000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3560000 WRITING COORDINATES TO RESTART FILE AT STEP 3560000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3560000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 9323.55 LDB: ============== END OF LOAD BALANCING =============== 9323.55 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9323.55 LDB: ============= START OF LOAD BALANCING ============== 9323.81 LDB: Largest compute 5839 load 0.023394 is 19.6% of average load 0.119596 LDB: Average compute 0.001342 is 1.1% of average load 0.119596 LDB: TIME 9323.81 LOAD: AVG 0.119596 MAX 0.162376 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.215 MB LDB: TIME 9323.81 LOAD: AVG 0.119596 MAX 0.162376 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.215 MB LDB: TIME 9323.81 LOAD: AVG 0.119596 MAX 0.162376 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.215 MB LDB: ============== END OF LOAD BALANCING =============== 9323.81 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9323.82 PRESSURE: 3561000 34.8277 81.7236 -64.1421 81.723 209.937 5.10222 -64.1411 5.10197 59.3227 GPRESSURE: 3561000 17.9066 112.068 -88.375 31.4762 226.168 107.802 -90.9462 -4.5115 144.932 PRESSAVG: 3561000 9.64987 19.9704 -18.8092 19.9704 -2.49727 10.3394 -18.8092 10.3394 -12.0401 GPRESSAVG: 3561000 9.66932 19.7659 -18.7975 20.3827 -2.53646 10.1993 -18.6889 10.815 -12.0207 TIMING: 3561000 CPU: 9322.21, 0.00260387/step Wall: 9322.21, 0.00260387/step, 4.65731 hours remaining, 208.988281 MB of memory in use. ENERGY: 3561000 616.1264 1723.9552 1699.5532 88.8030 -212703.3251 18379.1136 0.0000 0.0000 34297.3663 -155898.4074 297.4445 -190195.7737 -155813.1516 298.6187 101.3624 129.6688 561315.3875 -1.6292 -1.6293 PRESSURE: 3562000 -140.978 -8.20082 -126.643 -8.20068 -45.9207 -21.8771 -126.643 -21.8763 -15.7123 GPRESSURE: 3562000 -139.627 -72.2314 -150.767 -22.7048 -6.41422 21.4587 -119.588 -59.5259 38.3672 PRESSAVG: 3562000 -11.667 -1.90504 8.72847 -1.90503 16.6653 28.2517 8.72846 28.2518 -17.746 GPRESSAVG: 3562000 -11.4799 -2.07811 8.84188 -1.75453 16.6144 28.2473 8.30669 28.4006 -17.9882 TIMING: 3562000 CPU: 9324.78, 0.00256863/step Wall: 9324.78, 0.00256863/step, 4.59356 hours remaining, 208.988281 MB of memory in use. ENERGY: 3562000 611.2859 1741.5810 1728.5216 100.0871 -212455.5491 18045.5182 0.0000 0.0000 34684.6076 -155543.9477 300.8029 -190228.5553 -155450.0666 297.6817 -67.5368 -35.8915 560538.0628 -4.2492 -4.2846 PRESSURE: 3563000 -62.6169 -5.55434 61.5771 -5.55574 -29.1296 15.5271 61.5773 15.5285 -177.838 GPRESSURE: 3563000 -58.6109 -49.5734 47.8595 6.82159 -21.855 35.3276 63.3364 88.9088 -92.7832 PRESSAVG: 3563000 -7.52452 -14.3666 9.64692 -14.3666 11.4351 -14.2511 9.64691 -14.2511 -12.2127 GPRESSAVG: 3563000 -7.37047 -14.3693 9.41175 -14.6057 11.2935 -14.1563 9.87358 -14.7166 -12.1522 TIMING: 3563000 CPU: 9327.35, 0.00257249/step Wall: 9327.35, 0.00257249/step, 4.59975 hours remaining, 208.988281 MB of memory in use. ENERGY: 3563000 599.1152 1826.9407 1708.5601 107.0804 -212013.7120 18145.2787 0.0000 0.0000 34156.5825 -155470.1545 296.2236 -189626.7370 -155379.8484 298.9037 -89.8615 -57.7497 562152.6739 -2.7674 -2.7431 PRESSURE: 3564000 -19.9533 100.091 97.1913 100.091 79.5027 -116.496 97.1906 -116.496 -43.8819 GPRESSURE: 3564000 5.4415 68.584 64.4065 162.471 115.086 -92.8305 114.926 -188.251 -4.19966 PRESSAVG: 3564000 23.8629 1.15284 -16.7461 1.15282 9.56838 -20.7946 -16.7461 -20.7947 -53.1443 GPRESSAVG: 3564000 23.9076 1.00599 -16.6435 1.44079 9.62591 -20.8338 -17.1443 -20.7111 -53.0238 TIMING: 3564000 CPU: 9329.91, 0.00256102/step Wall: 9329.91, 0.00256102/step, 4.57854 hours remaining, 208.988281 MB of memory in use. ENERGY: 3564000 603.2126 1822.1567 1740.1375 108.1365 -212740.0969 18420.7110 0.0000 0.0000 34607.7565 -155437.9861 300.1364 -190045.7427 -155338.6922 298.7017 5.2225 38.7759 563709.1690 -6.5710 -6.4968 LDB: ============= START OF LOAD BALANCING ============== 9333.84 LDB: ============== END OF LOAD BALANCING =============== 9333.84 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9333.84 LDB: ============= START OF LOAD BALANCING ============== 9334.09 LDB: Largest compute 5839 load 0.025931 is 21.7% of average load 0.119640 LDB: Average compute 0.001337 is 1.1% of average load 0.119640 LDB: TIME 9334.1 LOAD: AVG 0.11964 MAX 0.160692 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.965 MB LDB: TIME 9334.1 LOAD: AVG 0.11964 MAX 0.160692 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.965 MB LDB: TIME 9334.1 LOAD: AVG 0.11964 MAX 0.160692 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.965 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9334.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9334.1 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3565000 WRITING COORDINATES TO RESTART FILE AT STEP 3565000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3565000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3565000 228.868 125.949 175.222 125.948 -204.865 22.5319 175.222 22.5325 -247.01 GPRESSURE: 3565000 189.575 114.29 139.184 71.7989 -128.914 -44.3494 185.853 94.6402 -179.422 PRESSAVG: 3565000 11.5267 -23.7572 3.53376 -23.7572 -2.55357 -7.41062 3.53377 -7.41067 19.8391 GPRESSAVG: 3565000 11.2344 -23.4886 3.44726 -24.1308 -2.22747 -7.00338 4.14109 -7.67308 19.7385 TIMING: 3565000 CPU: 9332.59, 0.0026806/step Wall: 9332.59, 0.00268061/step, 4.79158 hours remaining, 207.128906 MB of memory in use. ENERGY: 3565000 577.3163 1838.5134 1721.8042 96.8199 -212058.4898 18128.1295 0.0000 0.0000 34237.1031 -155458.8034 296.9219 -189695.9065 -155360.5907 299.3751 -74.3358 -39.5871 562180.5894 9.6041 9.5818 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3565000 PRESSURE: 3566000 -108.539 -38.3555 -133.196 -38.3543 -37.6868 58.0719 -133.196 58.0704 46.3728 GPRESSURE: 3566000 -64.6565 29.6841 -170.848 -55.92 -39.4475 8.07661 -98.4174 134.159 104.597 PRESSAVG: 3566000 -21.4176 -16.6387 -14.0488 -16.6387 27.9653 -15.4065 -14.0488 -15.4065 10.8688 GPRESSAVG: 3566000 -21.4287 -16.7089 -14.2161 -16.3446 27.9192 -15.793 -13.7502 -15.222 10.742 TIMING: 3566000 CPU: 9335.17, 0.00257543/step Wall: 9335.17, 0.00257543/step, 4.60287 hours remaining, 207.128906 MB of memory in use. ENERGY: 3566000 560.7536 1791.0921 1710.7009 93.6114 -212601.9515 18176.9255 0.0000 0.0000 34504.4564 -155764.4117 299.2405 -190268.8681 -155666.5710 298.3592 -33.2843 0.1644 559995.8799 5.8055 5.7442 PRESSURE: 3567000 -109.156 234.35 49.3349 234.35 -41.8969 -31.3258 49.3359 -31.3276 2.54794 GPRESSURE: 3567000 -49.7005 179.364 -15.6509 262.593 -15.5504 -6.79616 113.459 -67.3406 16.2746 PRESSAVG: 3567000 -27.7574 25.2354 -13.8649 25.2354 40.0765 -24.242 -13.8649 -24.242 -15.8842 GPRESSAVG: 3567000 -27.6614 25.0333 -13.7717 25.4832 40.0853 -24.0312 -14.1516 -24.3708 -16.019 TIMING: 3567000 CPU: 9337.73, 0.00256338/step Wall: 9337.73, 0.00256338/step, 4.58062 hours remaining, 207.128906 MB of memory in use. ENERGY: 3567000 609.6209 1736.5800 1736.8455 109.1985 -212729.1409 18218.1611 0.0000 0.0000 34537.4460 -155781.2889 299.5266 -190318.7349 -155684.7279 298.5497 -49.5017 -16.3254 561069.6547 -1.1884 -1.1984 PRESSURE: 3568000 -115.722 22.6792 -13.2918 22.6798 -251.071 48.2248 -13.2908 48.2259 -369.847 GPRESSURE: 3568000 -99.5604 -5.13258 -59.1674 53.4705 -192.071 -10.1502 76.3787 104.652 -340.229 PRESSAVG: 3568000 44.084 13.9921 -7.73958 13.9921 -10.2658 14.5856 -7.73957 14.5856 -12.2595 GPRESSAVG: 3568000 44.0004 14.1237 -7.67107 13.9002 -10.3204 14.241 -7.13744 14.6193 -12.0359 TIMING: 3568000 CPU: 9340.3, 0.00256897/step Wall: 9340.3, 0.00256897/step, 4.58989 hours remaining, 207.128906 MB of memory in use. ENERGY: 3568000 614.1374 1753.9891 1730.0224 98.6299 -212319.7059 18049.3497 0.0000 0.0000 34324.0182 -155749.5592 297.6757 -190073.5774 -155657.5781 298.1102 -245.5467 -210.6202 562059.2387 7.1862 7.2147 LDB: ============= START OF LOAD BALANCING ============== 9344.23 LDB: ============== END OF LOAD BALANCING =============== 9344.23 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9344.23 LDB: ============= START OF LOAD BALANCING ============== 9344.49 LDB: Largest compute 5839 load 0.025116 is 21.0% of average load 0.119693 LDB: Average compute 0.001341 is 1.1% of average load 0.119693 LDB: TIME 9344.49 LOAD: AVG 0.119693 MAX 0.161784 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.273 MB LDB: TIME 9344.49 LOAD: AVG 0.119693 MAX 0.161784 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.383 MB LDB: TIME 9344.49 LOAD: AVG 0.119693 MAX 0.161784 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.383 MB LDB: ============== END OF LOAD BALANCING =============== 9344.49 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9344.5 PRESSURE: 3569000 -30.8909 -2.2002 214.229 -2.1996 20.8504 56.8563 214.231 56.856 54.2118 GPRESSURE: 3569000 -30.566 -47.8919 196.548 55.9022 65.3644 39.8597 225.76 28.5493 108.923 PRESSAVG: 3569000 -17.2425 -15.1065 14.6109 -15.1065 22.6451 5.43451 14.6109 5.43451 13.404 GPRESSAVG: 3569000 -17.3546 -14.7411 15.0431 -15.2504 22.7347 5.63289 13.9689 5.20442 13.4441 TIMING: 3569000 CPU: 9342.89, 0.00258837/step Wall: 9342.89, 0.00258837/step, 4.62384 hours remaining, 208.160156 MB of memory in use. ENERGY: 3569000 571.3680 1782.5257 1705.9902 95.5203 -212503.7243 18274.0766 0.0000 0.0000 34491.7673 -155582.4763 299.1305 -190074.2436 -155489.8118 298.7042 14.7238 47.9071 560552.2066 6.2689 6.2747 PRESSURE: 3570000 -201.39 8.13759 39.8264 8.13827 -282.545 42.6062 39.8262 42.6047 -223.723 GPRESSURE: 3570000 -191.52 3.7969 64.0236 14.6383 -245.013 1.02874 63.9062 40.9061 -190.457 PRESSAVG: 3570000 -40.9442 12.6823 18.7682 12.6822 19.764 17.19 18.7682 17.19 8.3728 GPRESSAVG: 3570000 -40.9916 12.4427 18.4526 12.959 19.7055 17.0018 18.8202 17.1612 8.55381 TIMING: 3570000 CPU: 9345.46, 0.00256875/step Wall: 9345.46, 0.00256875/step, 4.58807 hours remaining, 208.363281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3570000 603.2823 1784.5083 1727.2880 90.0991 -212136.7982 17868.6039 0.0000 0.0000 34535.4774 -155527.5391 299.5096 -190063.0165 -155430.2208 298.4101 -235.8859 -208.9967 562048.9126 -4.2691 -4.2441 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3570000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3570000 WRITING COORDINATES TO RESTART FILE AT STEP 3570000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3570000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3571000 -278.951 65.3692 -115.136 65.3697 187.634 109.034 -115.136 109.034 89.7333 GPRESSURE: 3571000 -206.723 -50.2418 -49.2197 212.969 215.315 135.613 -113.254 104.373 93.6962 PRESSAVG: 3571000 -1.15395 18.2075 12.3541 18.2075 -2.763 -9.08678 12.3541 -9.08672 9.47231 GPRESSAVG: 3571000 -1.20719 18.387 12.5061 18.0669 -2.85232 -8.74006 12.6629 -8.93935 9.42234 TIMING: 3571000 CPU: 9350.35, 0.00488946/step Wall: 9350.35, 0.00488946/step, 8.73175 hours remaining, 208.363281 MB of memory in use. ENERGY: 3571000 628.8489 1723.2497 1695.1134 101.0779 -212404.6688 18361.2538 0.0000 0.0000 34421.2660 -155473.8592 298.5191 -189895.1252 -155380.7022 299.5892 -0.5277 34.0959 561951.9578 1.8518 1.7876 PRESSURE: 3572000 47.1184 -79.536 98.3625 -79.5366 -197.703 149.708 98.362 149.707 -189.513 GPRESSURE: 3572000 45.1879 -93.0553 18.5571 -78.9454 -172.401 262.05 177.336 22.6245 -112.988 PRESSAVG: 3572000 -16.6335 17.4616 -26.2462 17.4616 18.2953 3.2989 -26.2462 3.2989 -4.08726 GPRESSAVG: 3572000 -16.4374 17.4939 -26.5164 17.3846 18.2872 3.45164 -26.1682 2.72741 -4.29512 TIMING: 3572000 CPU: 9352.92, 0.00257361/step Wall: 9352.92, 0.00257361/step, 4.59532 hours remaining, 208.363281 MB of memory in use. ENERGY: 3572000 638.1375 1759.3330 1724.6410 100.1643 -212247.0763 18065.7576 0.0000 0.0000 34496.8051 -155462.2379 299.1742 -189959.0429 -155371.2659 299.0954 -113.3660 -80.0669 559352.9674 -0.8085 -0.8151 LDB: ============= START OF LOAD BALANCING ============== 9356.85 LDB: ============== END OF LOAD BALANCING =============== 9356.85 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9356.85 LDB: ============= START OF LOAD BALANCING ============== 9357.11 LDB: Largest compute 5839 load 0.023461 is 19.6% of average load 0.119687 LDB: Average compute 0.001344 is 1.1% of average load 0.119687 LDB: TIME 9357.11 LOAD: AVG 0.119687 MAX 0.16197 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.477 MB LDB: TIME 9357.11 LOAD: AVG 0.119687 MAX 0.16197 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.68 MB LDB: TIME 9357.11 LOAD: AVG 0.119687 MAX 0.16197 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.68 MB LDB: ============== END OF LOAD BALANCING =============== 9357.11 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9357.12 PRESSURE: 3573000 8.9262 -82.8136 -143.182 -82.8142 140.426 15.3662 -143.181 15.3658 287.842 GPRESSURE: 3573000 54.9101 -87.3583 -92.5891 -102.594 147.059 53.8548 -231.178 92.7275 325.668 PRESSAVG: 3573000 18.5011 6.02151 -12.4688 6.02149 12.425 -27.8167 -12.4688 -27.8167 -36.2683 GPRESSAVG: 3573000 18.6325 5.93141 -11.8357 5.96478 12.3361 -28.0531 -13.2536 -27.7244 -36.2154 TIMING: 3573000 CPU: 9355.51, 0.00258859/step Wall: 9355.51, 0.00258859/step, 4.62136 hours remaining, 209.234375 MB of memory in use. ENERGY: 3573000 565.6152 1800.2780 1712.1740 111.7301 -212488.1970 18514.2297 0.0000 0.0000 34424.3522 -155359.8177 298.5458 -189784.1699 -155272.8750 299.1505 145.7313 175.8792 560546.6717 -1.7807 -1.7489 PRESSURE: 3574000 283.198 -50.1274 92.4432 -50.1275 63.3424 7.32134 92.4425 7.32234 59.5676 GPRESSURE: 3574000 342.253 -6.76607 112.36 -86.2586 117.625 64.8115 44.6002 -43.2835 51.733 PRESSAVG: 3574000 41.5328 15.8275 -6.77875 15.8275 -4.69851 -14.232 -6.77874 -14.232 10.6341 GPRESSAVG: 3574000 41.3138 15.5343 -7.17844 16.1864 -4.55588 -14.4517 -6.71778 -14.0467 10.6942 TIMING: 3574000 CPU: 9358.08, 0.00257537/step Wall: 9358.08, 0.00257537/step, 4.59703 hours remaining, 209.437500 MB of memory in use. ENERGY: 3574000 595.5870 1773.9246 1726.6578 108.0297 -212509.6584 18306.3885 0.0000 0.0000 34401.6091 -155597.4617 298.3486 -189999.0707 -155513.0981 299.4890 135.3693 170.5370 561713.9326 15.8228 15.8174 PRESSURE: 3575000 -184.783 -74.2088 -50.6019 -74.2082 67.4024 131.734 -50.602 131.734 59.0221 GPRESSURE: 3575000 -179.838 -87.579 -60.6168 -80.0603 108.551 125.066 -77.1689 123.171 120.691 PRESSAVG: 3575000 1.24234 14.3804 -29.212 14.3804 32.4776 11.4029 -29.212 11.4029 -30.9096 GPRESSAVG: 3575000 1.30227 14.3769 -28.9555 14.3569 32.7077 11.0261 -29.0643 11.8052 -31.009 TIMING: 3575000 CPU: 9360.66, 0.00257185/step Wall: 9360.66, 0.00257185/step, 4.59004 hours remaining, 209.437500 MB of memory in use. ENERGY: 3575000 587.6804 1815.9808 1717.3203 107.9756 -212324.5621 18148.6033 0.0000 0.0000 34457.7195 -155489.2821 298.8352 -189947.0016 -155395.7796 298.5719 -19.4530 16.4678 560786.2844 0.9368 1.0004 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3575000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3575000 WRITING COORDINATES TO RESTART FILE AT STEP 3575000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3575000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3576000 -40.0775 -53.7376 -2.87701 -53.7378 4.29049 -22.3694 -2.87729 -22.3705 -183.02 GPRESSURE: 3576000 -10.7162 -12.7559 23.8122 -34.1813 52.1841 -60.5031 31.5155 7.77255 -146.094 PRESSAVG: 3576000 13.283 7.45929 -3.24384 7.45924 -16.9152 -36.7504 -3.24382 -36.7505 8.06929 GPRESSAVG: 3576000 13.5172 7.86761 -3.14232 7.20489 -16.9402 -36.481 -3.02112 -37.1542 7.98312 TIMING: 3576000 CPU: 9363.25, 0.00259432/step Wall: 9363.25, 0.00259432/step, 4.62942 hours remaining, 209.449219 MB of memory in use. ENERGY: 3576000 607.6373 1800.2202 1730.9586 106.9381 -212410.6732 18368.9926 0.0000 0.0000 34324.9149 -155471.0114 297.6835 -189795.9263 -155376.2707 299.0429 -72.9357 -34.8753 561883.8790 1.4790 1.5200 LDB: ============= START OF LOAD BALANCING ============== 9367.18 LDB: ============== END OF LOAD BALANCING =============== 9367.18 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9367.18 LDB: ============= START OF LOAD BALANCING ============== 9367.44 LDB: Largest compute 5840 load 0.023105 is 19.3% of average load 0.119692 LDB: Average compute 0.001339 is 1.1% of average load 0.119692 LDB: TIME 9367.44 LOAD: AVG 0.119692 MAX 0.160611 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.137 MB LDB: TIME 9367.44 LOAD: AVG 0.119692 MAX 0.160611 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.391 MB LDB: TIME 9367.44 LOAD: AVG 0.119692 MAX 0.160611 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.391 MB LDB: ============== END OF LOAD BALANCING =============== 9367.44 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9367.45 PRESSURE: 3577000 179.986 1.9647 -11.331 1.96547 -28.8544 95.9962 -11.3314 95.9965 87.18 GPRESSURE: 3577000 241.174 38.4915 40.6152 63.5808 6.38553 49.203 -15.8229 56.1286 99.4955 PRESSAVG: 3577000 22.4091 -0.246214 6.19215 -0.246189 2.62655 -28.0306 6.19212 -28.0306 -24.2044 GPRESSAVG: 3577000 22.3023 -0.501576 6.07012 -0.368167 2.44082 -27.9218 5.77366 -27.816 -23.9844 TIMING: 3577000 CPU: 9365.84, 0.00258596/step Wall: 9365.84, 0.00258596/step, 4.61378 hours remaining, 208.335938 MB of memory in use. ENERGY: 3577000 611.6307 1824.7952 1706.0398 108.3197 -212940.5702 18438.5918 0.0000 0.0000 34750.0229 -155501.1702 301.3702 -190251.1931 -155414.1243 299.1265 79.4373 115.6851 560541.5978 0.2771 0.2529 PRESSURE: 3578000 76.4422 -17.7006 278.72 -17.7009 139.453 -87.5586 278.721 -87.5581 117.418 GPRESSURE: 3578000 130.176 -47.577 250.247 -16.0493 167.874 -88.792 257.388 -100.823 128.528 PRESSAVG: 3578000 24.4848 -2.73531 4.87993 -2.73526 11.7411 4.82018 4.87992 4.82019 -31.8299 GPRESSAVG: 3578000 24.5807 -2.55897 5.23045 -3.23038 11.8488 4.83206 4.6651 5.02263 -31.8884 TIMING: 3578000 CPU: 9368.41, 0.00257298/step Wall: 9368.41, 0.00257298/step, 4.58991 hours remaining, 208.539062 MB of memory in use. ENERGY: 3578000 595.8508 1801.5209 1741.3920 105.6266 -212452.2978 18408.6519 0.0000 0.0000 34422.3828 -155376.8727 298.5288 -189799.2555 -155285.2171 299.3044 111.1041 142.1928 560955.0145 1.4653 1.5137 PRESSURE: 3579000 -101.102 198.332 -56.258 198.332 101.078 -90.0412 -56.2582 -90.0399 -281.169 GPRESSURE: 3579000 -18.1069 162.624 -23.474 189.774 115.621 -116.206 -64.4461 -115.564 -289.063 PRESSAVG: 3579000 15.9753 8.7905 -5.20263 8.79049 -28.527 -30.3413 -5.20261 -30.3412 16.108 GPRESSAVG: 3579000 15.9977 8.62324 -5.1282 9.5162 -28.5987 -30.2941 -5.41235 -30.3707 16.138 TIMING: 3579000 CPU: 9370.98, 0.00256963/step Wall: 9370.98, 0.00256963/step, 4.58322 hours remaining, 208.539062 MB of memory in use. ENERGY: 3579000 595.2287 1798.0119 1714.8720 109.8695 -212399.3989 18256.8978 0.0000 0.0000 34455.2902 -155469.2288 298.8141 -189924.5190 -155374.6391 299.4134 -93.7309 -63.8497 562781.4743 1.1854 1.1790 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3580000 WRITING COORDINATES TO RESTART FILE AT STEP 3580000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3580000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3580000 -19.5351 -67.7963 -93.3987 -67.7959 -236 100.976 -93.4001 100.976 -84.8376 GPRESSURE: 3580000 16.4541 -11.4416 -78.5378 -124.067 -238.372 189.364 -66.5078 27.4253 -24.7978 PRESSAVG: 3580000 5.68361 -26.5486 15.0736 -26.5487 5.66215 -22.5854 15.0737 -22.5854 -20.4225 GPRESSAVG: 3580000 5.79441 -26.5221 15.3643 -26.943 5.72048 -22.5785 15.3329 -22.4788 -20.5684 TIMING: 3580000 CPU: 9373.62, 0.00264031/step Wall: 9373.62, 0.00264031/step, 4.70855 hours remaining, 208.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3580000 605.1198 1771.7961 1717.4165 113.4151 -212015.6434 17915.1117 0.0000 0.0000 34354.8403 -155537.9439 297.9430 -189892.7842 -155449.8506 298.3634 -113.4577 -82.2387 559725.4320 -3.0256 -3.0178 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3580000 LDB: ============= START OF LOAD BALANCING ============== 9377.55 LDB: ============== END OF LOAD BALANCING =============== 9377.55 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9377.55 LDB: ============= START OF LOAD BALANCING ============== 9377.81 LDB: Largest compute 5839 load 0.022866 is 19.1% of average load 0.119618 LDB: Average compute 0.001341 is 1.1% of average load 0.119618 LDB: TIME 9377.81 LOAD: AVG 0.119618 MAX 0.158539 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.883 MB LDB: TIME 9377.81 LOAD: AVG 0.119618 MAX 0.158539 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.883 MB LDB: TIME 9377.81 LOAD: AVG 0.119618 MAX 0.158539 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.883 MB LDB: ============== END OF LOAD BALANCING =============== 9377.81 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9377.82 PRESSURE: 3581000 -142.25 -56.3693 103.455 -56.3695 -260.772 51.0423 103.456 51.0436 21.7108 GPRESSURE: 3581000 -103.61 -44.9324 129.761 29.9434 -266.622 77.9139 172.665 55.0782 101.535 PRESSAVG: 3581000 -39.7468 -8.19246 4.33105 -8.19246 10.5222 -28.3041 4.33106 -28.3042 33.4985 GPRESSAVG: 3581000 -39.5638 -8.20947 3.9906 -7.85277 10.4393 -28.6877 4.38255 -28.3378 33.6097 TIMING: 3581000 CPU: 9376.21, 0.00259215/step Wall: 9376.21, 0.00259215/step, 4.62195 hours remaining, 206.164062 MB of memory in use. ENERGY: 3581000 617.9547 1828.3890 1722.9939 96.1456 -212384.2173 18068.4908 0.0000 0.0000 34385.4731 -155664.7702 298.2087 -190050.2433 -155577.3131 298.2643 -127.1036 -89.5657 560526.7153 1.4246 1.4950 PRESSURE: 3582000 149.19 98.8302 -217.481 98.8311 -68.0487 -40.7852 -217.481 -40.7842 -155.193 GPRESSURE: 3582000 128.604 170.864 -223.862 81.3956 -56.946 -68.6969 -184.613 -84.4057 -53.6043 PRESSAVG: 3582000 14.9055 6.62815 14.1295 6.62818 -33.8034 -19.7616 14.1295 -19.7616 6.03503 GPRESSAVG: 3582000 14.7286 6.76512 13.7343 6.25689 -33.6466 -19.4575 14.5741 -19.8737 6.00772 TIMING: 3582000 CPU: 9378.78, 0.00257097/step Wall: 9378.78, 0.00257097/step, 4.58346 hours remaining, 206.367188 MB of memory in use. ENERGY: 3582000 598.6819 1809.3852 1718.6101 117.6033 -212640.4080 18318.2069 0.0000 0.0000 34409.1879 -155668.7327 298.4143 -190077.9206 -155574.4125 298.7996 -24.6839 6.0178 561097.1289 -4.2876 -4.3034 PRESSURE: 3583000 -171.3 105.717 -25.3519 105.717 -76.8054 124.957 -25.3513 124.958 85.8567 GPRESSURE: 3583000 -76.4507 149.622 -80.6391 -10.5472 -60.4863 127.314 103.363 109.65 80.5577 PRESSAVG: 3583000 41.5007 32.3876 0.485586 32.3876 -10.4059 7.78779 0.48559 7.78781 -9.84128 GPRESSAVG: 3583000 41.3244 32.02 0.844105 33.0483 -10.4746 7.76562 0.418552 7.6302 -9.8431 TIMING: 3583000 CPU: 9381.35, 0.00257149/step Wall: 9381.35, 0.00257149/step, 4.58369 hours remaining, 206.367188 MB of memory in use. ENERGY: 3583000 593.5298 1821.7789 1691.1946 96.7249 -212622.6610 18337.5641 0.0000 0.0000 34501.3438 -155580.5249 299.2135 -190081.8687 -155487.9724 298.4304 -54.0827 -18.7931 562893.4471 7.0845 7.0022 PRESSURE: 3584000 -91.948 -116.657 -101.854 -116.658 -15.4248 61.2491 -101.856 61.2489 -34.7698 GPRESSURE: 3584000 -89.5112 -114.327 -104.764 -145.345 12.0187 39.1206 -154.596 -13.8041 21.9048 PRESSAVG: 3584000 -18.7935 13.614 -2.31259 13.614 31.7152 44.0699 -2.3126 44.07 -15.2717 GPRESSAVG: 3584000 -18.9663 13.7568 -2.48408 13.1131 31.8203 44.3381 -2.56247 43.7302 -15.4143 TIMING: 3584000 CPU: 9383.94, 0.00258326/step Wall: 9383.94, 0.00258326/step, 4.60395 hours remaining, 206.367188 MB of memory in use. ENERGY: 3584000 622.1448 1852.6885 1724.5068 103.4980 -212464.2406 18354.7985 0.0000 0.0000 34410.2099 -155396.3942 298.4232 -189806.6041 -155302.3224 298.9518 -47.3809 -18.5292 562219.1482 -0.7833 -0.8535 LDB: ============= START OF LOAD BALANCING ============== 9387.87 LDB: ============== END OF LOAD BALANCING =============== 9387.87 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9387.87 LDB: ============= START OF LOAD BALANCING ============== 9388.13 LDB: Largest compute 5840 load 0.023435 is 19.6% of average load 0.119638 LDB: Average compute 0.001339 is 1.1% of average load 0.119638 LDB: TIME 9388.13 LOAD: AVG 0.119638 MAX 0.160685 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.949 MB LDB: TIME 9388.13 LOAD: AVG 0.119638 MAX 0.160685 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.012 MB LDB: TIME 9388.13 LOAD: AVG 0.119638 MAX 0.160685 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.012 MB LDB: ============== END OF LOAD BALANCING =============== 9388.13 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9388.14 PRESSURE: 3585000 7.69307 -256.857 106.779 -256.858 1.32732 87.6773 106.78 87.6772 -173.236 GPRESSURE: 3585000 9.50422 -301.836 140.2 -287.746 61.0264 88.5201 137.191 104.336 -125.466 PRESSAVG: 3585000 2.40715 -29.8183 -8.50809 -29.8183 -15.5466 15.3448 -8.50812 15.3448 -11.0064 GPRESSAVG: 3585000 2.90768 -29.8094 -8.48286 -29.7307 -15.6857 15.3419 -8.59352 15.4679 -11.2689 TIMING: 3585000 CPU: 9386.53, 0.00259646/step Wall: 9386.53, 0.00259646/step, 4.62676 hours remaining, 209.046875 MB of memory in use. ENERGY: 3585000 620.2545 1776.0827 1705.4801 92.5792 -211976.7794 18108.4545 0.0000 0.0000 34578.3470 -155095.5814 299.8814 -189673.9284 -155002.6328 298.6607 -54.7385 -18.3118 561693.4675 -8.0486 -8.0156 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3585000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3585000 WRITING COORDINATES TO RESTART FILE AT STEP 3585000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3585000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3586000 7.10282 -123.068 298.745 -123.069 -216.303 -119.813 298.746 -119.812 -133.828 GPRESSURE: 3586000 99.1668 -171.69 285.827 -9.40514 -222.452 -57.3125 245.24 -137.197 -120.068 PRESSAVG: 3586000 48.5799 -5.98063 -5.54318 -5.98064 30.7152 -5.01484 -5.54319 -5.01486 -69.222 GPRESSAVG: 3586000 48.1456 -5.55781 -6.04439 -5.64876 30.8938 -5.27206 -5.44033 -4.94684 -69.1916 TIMING: 3586000 CPU: 9389.15, 0.00261145/step Wall: 9389.15, 0.00261145/step, 4.65273 hours remaining, 209.406250 MB of memory in use. ENERGY: 3586000 580.5558 1741.0567 1725.9407 99.2920 -211718.7622 17987.5594 0.0000 0.0000 34555.4133 -155028.9442 299.6825 -189584.3576 -154929.4274 300.2202 -114.3428 -81.1178 563027.9137 3.3577 3.2826 PRESSURE: 3587000 -120.637 46.0061 -58.7609 46.0056 34.8447 -94.9352 -58.7601 -94.9364 -227.271 GPRESSURE: 3587000 -83.8472 49.5604 -97.344 -8.90015 101.862 -165.473 -99.0788 -62.9601 -231.832 PRESSAVG: 3587000 2.69991 -22.0206 -35.223 -22.0206 -6.81264 27.3538 -35.223 27.3537 -4.37035 GPRESSAVG: 3587000 2.96948 -22.2222 -34.7181 -22.5167 -7.13265 26.8623 -35.1096 27.5467 -4.46099 TIMING: 3587000 CPU: 9391.71, 0.0025681/step Wall: 9391.71, 0.0025681/step, 4.57479 hours remaining, 209.406250 MB of memory in use. ENERGY: 3587000 598.8582 1806.5152 1729.6365 113.1973 -212142.2839 18092.3692 0.0000 0.0000 34752.6422 -155049.0652 301.3929 -189801.7074 -154960.4110 300.1618 -104.3544 -71.2722 562665.4586 -2.8277 -2.8747 PRESSURE: 3588000 -146.081 31.342 -25.758 31.3421 227.242 -28.3311 -25.7568 -28.3292 -142.57 GPRESSURE: 3588000 -119.382 42.874 -29.3333 3.28276 213.081 -4.54261 -46.8197 35.7607 -52.5061 PRESSAVG: 3588000 -8.83167 6.93357 -14.5285 6.9336 16.4683 34.8782 -14.5285 34.8781 -6.47674 GPRESSAVG: 3588000 -8.7176 7.24137 -14.872 6.99401 16.3943 35.3102 -14.9818 34.4917 -6.37866 TIMING: 3588000 CPU: 9394.29, 0.00257218/step Wall: 9394.29, 0.00257218/step, 4.58133 hours remaining, 209.406250 MB of memory in use. ENERGY: 3588000 609.7830 1784.3394 1709.3349 92.0235 -211950.0434 17937.7914 0.0000 0.0000 34499.6125 -155317.1588 299.1985 -189816.7713 -155227.1258 299.2179 -20.4696 13.7309 560707.3532 0.3866 0.4327 LDB: ============= START OF LOAD BALANCING ============== 9398.21 LDB: ============== END OF LOAD BALANCING =============== 9398.21 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9398.21 LDB: ============= START OF LOAD BALANCING ============== 9398.47 LDB: Largest compute 5840 load 0.024811 is 20.7% of average load 0.119656 LDB: Average compute 0.001343 is 1.1% of average load 0.119656 LDB: TIME 9398.47 LOAD: AVG 0.119656 MAX 0.160364 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.797 MB LDB: TIME 9398.47 LOAD: AVG 0.119656 MAX 0.160364 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.039 MB LDB: TIME 9398.47 LOAD: AVG 0.119656 MAX 0.160364 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.039 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9398.48 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9398.48 PRESSURE: 3589000 -55.2936 126.524 60.0826 126.523 -186.735 197.014 60.0816 197.015 -152.19 GPRESSURE: 3589000 -59.8221 174.741 -48.2886 85.3752 -152.43 107.081 88.8119 173.711 -79.5369 PRESSAVG: 3589000 -5.04478 -44.9885 -5.37335 -44.9885 20.6182 6.15594 -5.37339 6.15592 -9.40031 GPRESSAVG: 3589000 -5.28611 -45.3676 -5.47883 -44.7892 20.8185 6.33142 -4.83456 6.02858 -9.27581 TIMING: 3589000 CPU: 9396.87, 0.00258583/step Wall: 9396.87, 0.00258583/step, 4.60493 hours remaining, 209.757812 MB of memory in use. ENERGY: 3589000 615.6452 1756.6771 1695.7033 95.2237 -211996.9114 18029.5729 0.0000 0.0000 34242.5147 -155561.5746 296.9688 -189804.0893 -155463.9978 298.9688 -131.4059 -97.2631 561926.2830 2.0577 2.0855 PRESSURE: 3590000 -188.906 -65.9986 72.2174 -65.9975 -306.615 99.5246 72.2181 99.524 -237.877 GPRESSURE: 3590000 -196.743 -92.0027 87.3234 29.0645 -247.444 60.0992 33.7882 119.349 -180.789 PRESSAVG: 3590000 -27.9398 29.9151 -4.47158 29.9152 -7.00335 -5.56905 -4.47156 -5.56906 38.7034 GPRESSAVG: 3590000 -27.8155 30.0316 -4.45981 29.9234 -7.05294 -5.47032 -4.44738 -5.51772 38.6075 TIMING: 3590000 CPU: 9399.45, 0.00257891/step Wall: 9399.45, 0.00257891/step, 4.59189 hours remaining, 209.828125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3590000 638.0075 1785.6848 1685.0606 106.0423 -212129.7380 18087.7727 0.0000 0.0000 34215.0499 -155612.1201 296.7307 -189827.1700 -155522.7561 298.2715 -244.4658 -208.3253 563833.3956 1.2534 1.2464 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3590000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3590000 WRITING COORDINATES TO RESTART FILE AT STEP 3590000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3590000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3591000 -181.868 70.3915 -82.9059 70.3905 -139.352 -56.0302 -82.9064 -56.0304 52.6173 GPRESSURE: 3591000 -147.126 64.6757 -69.7452 76.1751 -113.589 -70.4429 -88.5998 -74.2343 94.372 PRESSAVG: 3591000 -14.1612 -9.6624 -14.05 -9.66238 4.89326 11.2357 -14.05 11.2356 20.5508 GPRESSAVG: 3591000 -14.4773 -9.43161 -13.5655 -9.76497 4.64525 10.9694 -14.193 11.4909 20.9022 TIMING: 3591000 CPU: 9402.04, 0.00258931/step Wall: 9402.04, 0.00258931/step, 4.6097 hours remaining, 210.031250 MB of memory in use. ENERGY: 3591000 611.9354 1755.2800 1702.5885 111.1026 -212909.9330 18250.7804 0.0000 0.0000 34620.8146 -155857.4314 300.2497 -190478.2461 -155764.8997 297.7964 -89.5344 -55.4477 560180.0493 3.7609 3.6900 PRESSURE: 3592000 -40.4656 63.7285 -185.708 63.7285 -107.193 9.74931 -185.707 9.74772 -347.727 GPRESSURE: 3592000 -100.435 60.5422 -111.933 48.4026 -17.9161 -113.158 -176.356 126.422 -267.027 PRESSAVG: 3592000 -27.3645 -6.93324 19.0447 -6.9332 14.5014 -8.58982 19.0447 -8.58984 18.3265 GPRESSAVG: 3592000 -27.2354 -7.13552 18.7015 -6.84782 14.5294 -9.01687 18.9841 -8.31827 18.2367 TIMING: 3592000 CPU: 9404.61, 0.00256787/step Wall: 9404.61, 0.00256787/step, 4.5708 hours remaining, 210.031250 MB of memory in use. ENERGY: 3592000 619.1578 1764.6833 1703.6046 107.9744 -212343.8079 18199.7329 0.0000 0.0000 34545.8243 -155402.8307 299.5993 -189948.6550 -155307.2299 298.3239 -165.1285 -128.4594 562237.8841 1.8212 1.8436 LDB: ============= START OF LOAD BALANCING ============== 9408.53 LDB: ============== END OF LOAD BALANCING =============== 9408.53 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9408.53 LDB: ============= START OF LOAD BALANCING ============== 9408.79 LDB: Largest compute 5840 load 0.024293 is 20.3% of average load 0.119560 LDB: Average compute 0.001345 is 1.1% of average load 0.119560 LDB: TIME 9408.79 LOAD: AVG 0.11956 MAX 0.160842 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.758 MB LDB: TIME 9408.79 LOAD: AVG 0.11956 MAX 0.160842 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.902 MB LDB: TIME 9408.79 LOAD: AVG 0.11956 MAX 0.160842 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.902 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9408.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9408.8 PRESSURE: 3593000 -159.61 -92.9934 41.0706 -92.9926 -351.453 -79.5537 41.0708 -79.5547 -73.2539 GPRESSURE: 3593000 -133.185 -30.1611 35.6405 -72.2107 -340.178 -116.267 65.8293 -142.269 0.67976 PRESSAVG: 3593000 29.7218 -7.65826 -25.2513 -7.6583 -7.49616 5.62581 -25.2513 5.62579 -0.198169 GPRESSAVG: 3593000 29.8651 -7.82742 -25.2757 -7.88306 -7.6978 6.21191 -25.2396 5.46273 -0.648047 TIMING: 3593000 CPU: 9407.19, 0.0025778/step Wall: 9407.19, 0.0025778/step, 4.58776 hours remaining, 205.777344 MB of memory in use. ENERGY: 3593000 611.5906 1813.6344 1722.5430 101.5250 -211757.9735 17841.8474 0.0000 0.0000 34290.6313 -155376.2017 297.3861 -189666.8330 -155274.6572 299.7461 -194.7724 -157.5613 561540.2365 7.3425 7.1731 PRESSURE: 3594000 80.5298 -35.333 75.8895 -35.3321 -135.316 99.3275 75.8919 99.3285 -7.49206 GPRESSURE: 3594000 56.4817 -47.8192 78.4433 17.7848 -143.859 154.087 58.2875 96.7544 114.897 PRESSAVG: 3594000 23.2047 6.08785 31.0464 6.08785 13.6906 16.9096 31.0464 16.9096 -17.3595 GPRESSAVG: 3594000 23.0553 5.88765 30.7958 6.50963 13.5011 16.6382 31.2028 17.0078 -17.1207 TIMING: 3594000 CPU: 9409.76, 0.00256974/step Wall: 9409.76, 0.00256974/step, 4.57271 hours remaining, 205.777344 MB of memory in use. ENERGY: 3594000 598.1905 1805.7502 1694.3518 110.9095 -212625.5541 18204.5626 0.0000 0.0000 34372.8936 -155838.8959 298.0996 -190211.7895 -155739.3585 298.7837 -20.7593 9.1732 559782.2536 6.5120 6.4786 PRESSURE: 3595000 -142.384 93.8264 101.875 93.826 158.376 4.05569 101.875 4.05592 -147.421 GPRESSURE: 3595000 -129.172 94.1919 21.1149 91.5531 166.458 -11.2486 220.652 99.0087 -73.2067 PRESSAVG: 3595000 32.3739 -14.6863 25.1236 -14.6862 -16.2204 -22.4547 25.1236 -22.4547 -7.08818 GPRESSAVG: 3595000 32.2021 -14.4859 25.1677 -15.1042 -16.0853 -22.3427 25.7682 -22.7642 -6.94616 TIMING: 3595000 CPU: 9412.32, 0.00256478/step Wall: 9412.32, 0.00256478/step, 4.56318 hours remaining, 205.777344 MB of memory in use. ENERGY: 3595000 582.1865 1827.4378 1717.7174 97.2281 -212393.9064 18223.0010 0.0000 0.0000 34187.3092 -155759.0264 296.4901 -189946.3356 -155665.7358 298.3933 -43.8095 -11.9736 561443.1040 3.0218 3.0569 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3595000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3595000 WRITING COORDINATES TO RESTART FILE AT STEP 3595000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3595000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3596000 -58.6394 97.4223 60.2176 97.4218 -22.1027 80.972 60.2165 80.9725 226.335 GPRESSURE: 3596000 -43.4165 36.5934 -9.36992 82.3297 29.8715 52.0604 16.2179 174.305 255.453 PRESSAVG: 3596000 -8.21879 -27.674 18.1054 -27.6741 -18.7287 -30.9853 18.1054 -30.9853 41.7836 GPRESSAVG: 3596000 -8.05836 -27.323 18.3726 -27.6799 -18.6103 -30.7194 17.7482 -30.8379 41.1679 TIMING: 3596000 CPU: 9414.95, 0.00262889/step Wall: 9414.95, 0.00262889/step, 4.6765 hours remaining, 205.777344 MB of memory in use. ENERGY: 3596000 613.0559 1745.5608 1706.2099 96.7344 -212506.2747 18360.2503 0.0000 0.0000 34261.5197 -155722.9436 297.1337 -189984.4634 -155629.9050 298.4219 48.5308 80.6361 561613.7120 4.9454 4.8331 LDB: ============= START OF LOAD BALANCING ============== 9418.87 LDB: ============== END OF LOAD BALANCING =============== 9418.87 LDB: =============== DONE WITH MIGRATION ================ 9418.87 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9419.13 LDB: Largest compute 5840 load 0.023825 is 19.9% of average load 0.119761 LDB: Average compute 0.001345 is 1.1% of average load 0.119761 LDB: TIME 9419.14 LOAD: AVG 0.119761 MAX 0.16165 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.598 MB LDB: TIME 9419.14 LOAD: AVG 0.119761 MAX 0.16165 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.598 MB LDB: TIME 9419.14 LOAD: AVG 0.119761 MAX 0.16165 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.598 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9419.14 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9419.14 PRESSURE: 3597000 -1.18303 -117.034 9.09355 -117.032 -248.483 123.268 9.09338 123.269 53.6266 GPRESSURE: 3597000 34.1686 -189.122 31.2887 35.5765 -170.282 130.239 55.0418 164.995 45.0328 PRESSAVG: 3597000 -22.4154 -45.3836 -5.45153 -45.3835 33.28 65.5171 -5.45152 65.5171 -22.4465 GPRESSAVG: 3597000 -22.5816 -45.6689 -5.20834 -44.9673 33.265 64.5837 -5.49709 65.7747 -22.2708 TIMING: 3597000 CPU: 9417.53, 0.00258466/step Wall: 9417.53, 0.00258466/step, 4.59711 hours remaining, 207.785156 MB of memory in use. ENERGY: 3597000 590.0006 1800.6107 1699.5839 101.7607 -212262.3027 18234.4295 0.0000 0.0000 34413.6505 -155422.2668 298.4530 -189835.9173 -155328.2792 298.7104 -65.3465 -30.3601 561591.2207 -3.8607 -3.8625 PRESSURE: 3598000 -218.9 63.4828 -72.7352 63.4839 -221 -36.8277 -72.7356 -36.8263 -9.11537 GPRESSURE: 3598000 -128.378 80.1955 -82.9931 142.733 -223.304 -3.57583 -64.7169 -128.309 4.33063 PRESSAVG: 3598000 5.58756 22.3018 35.0604 22.3018 30.4011 5.80911 35.0604 5.80916 -36.101 GPRESSAVG: 3598000 5.52219 22.5838 35.1843 21.9504 30.5008 6.16263 35.0053 5.60786 -36.2472 TIMING: 3598000 CPU: 9420.11, 0.00257583/step Wall: 9420.11, 0.00257583/step, 4.58069 hours remaining, 207.855469 MB of memory in use. ENERGY: 3598000 613.8541 1786.3349 1708.8945 107.1680 -212098.6572 18185.8202 0.0000 0.0000 34536.4936 -155160.0920 299.5184 -189696.5856 -155062.0894 299.5335 -149.6717 -115.7835 563552.0421 -0.0375 -0.0747 PRESSURE: 3599000 -126.208 -28.0469 82.8658 -28.0469 -13.9553 116.64 82.8651 116.639 -70.1009 GPRESSURE: 3599000 -89.0636 -32.8328 34.3698 -53.872 -0.653392 111.409 55.464 113.827 -40.1244 PRESSAVG: 3599000 -30.7989 0.40739 6.41381 0.407396 -19.6627 -10.5611 6.41382 -10.5611 11.1324 GPRESSAVG: 3599000 -30.9262 -0.312425 6.14451 0.51884 -19.1963 -10.5574 6.58096 -10.1723 10.8558 TIMING: 3599000 CPU: 9422.68, 0.00257191/step Wall: 9422.68, 0.00257191/step, 4.573 hours remaining, 207.855469 MB of memory in use. ENERGY: 3599000 576.1483 1833.8859 1700.1704 89.2144 -212414.9063 18176.8223 0.0000 0.0000 34844.2873 -155194.3777 302.1877 -190038.6650 -155097.6964 299.7170 -70.0882 -43.2805 561550.4819 -13.1097 -13.0889 PRESSURE: 3600000 -146.326 -73.1932 29.4766 -73.1927 247.442 -13.4347 29.4756 -13.4342 -25.7066 GPRESSURE: 3600000 -50.302 -112.099 32.2261 -119.432 193.688 -75.1962 33.8194 2.57412 37.3773 PRESSAVG: 3600000 18.2781 7.06115 4.14369 7.06114 2.62648 11.0677 4.14368 11.0678 -12.2304 GPRESSAVG: 3600000 18.2293 7.43133 4.65677 6.86443 2.45102 11.1611 4.17689 10.3861 -11.9919 TIMING: 3600000 CPU: 9425.25, 0.00257305/step Wall: 9425.25, 0.00257305/step, 4.57432 hours remaining, 207.855469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3600000 570.6877 1801.9522 1700.4412 107.9172 -212104.7971 18227.4461 0.0000 0.0000 34480.2992 -155216.0536 299.0310 -189696.3528 -155124.4628 300.0775 25.1363 60.2546 560559.0339 2.8914 2.8962 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3600000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3600000 WRITING COORDINATES TO RESTART FILE AT STEP 3600000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3600000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 9429.21 LDB: ============== END OF LOAD BALANCING =============== 9429.21 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9429.21 LDB: ============= START OF LOAD BALANCING ============== 9429.47 LDB: Largest compute 5840 load 0.023349 is 19.5% of average load 0.119701 LDB: Average compute 0.001341 is 1.1% of average load 0.119701 LDB: TIME 9429.48 LOAD: AVG 0.119701 MAX 0.15919 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.016 MB LDB: TIME 9429.48 LOAD: AVG 0.119701 MAX 0.15919 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.164 MB LDB: TIME 9429.48 LOAD: AVG 0.119701 MAX 0.15919 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.164 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9429.48 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9429.48 PRESSURE: 3601000 -210.219 -36.4531 35.2768 -36.4538 -68.9717 -19.7226 35.2771 -19.7213 -143.422 GPRESSURE: 3601000 -184.055 30.8656 46.7513 -89.3945 -35.8729 -31.0136 28.0374 -48.6752 -98.1211 PRESSAVG: 3601000 -2.02288 -17.2254 -1.83093 -17.2255 -6.37689 -8.77562 -1.83095 -8.77563 15.6612 GPRESSAVG: 3601000 -1.5504 -17.2303 -2.64961 -16.6105 -6.5276 -9.06913 -1.66091 -8.1435 15.3183 TIMING: 3601000 CPU: 9427.87, 0.00261467/step Wall: 9427.87, 0.00261467/step, 4.64757 hours remaining, 207.199219 MB of memory in use. ENERGY: 3601000 587.0084 1768.3651 1680.9775 103.0572 -212149.1925 18071.4311 0.0000 0.0000 34273.1345 -155665.2186 297.2344 -189938.3531 -155569.6728 299.0029 -140.8706 -106.0164 561717.8812 2.4205 2.4134 PRESSURE: 3602000 -97.0284 21.1679 335.645 21.1689 -258.953 -40.514 335.645 -40.5141 -80.3578 GPRESSURE: 3602000 -38.6937 68.3225 229.019 77.4298 -229.227 -57.9849 333.442 -15.4636 -57.9176 PRESSAVG: 3602000 32.6091 16.9976 35.5649 16.9977 -11.7258 -29.4209 35.5649 -29.4209 -4.88757 GPRESSAVG: 3602000 32.0614 16.8415 36.1507 16.8816 -11.4184 -29.5722 35.2914 -29.4121 -4.75179 TIMING: 3602000 CPU: 9430.43, 0.00256486/step Wall: 9430.43, 0.00256486/step, 4.55832 hours remaining, 207.625000 MB of memory in use. ENERGY: 3602000 591.6442 1823.5315 1702.1851 98.4499 -212498.7599 18263.0859 0.0000 0.0000 34316.5691 -155703.2943 297.6111 -190019.8634 -155616.9231 298.1820 -145.4465 -108.6127 563027.4417 5.3319 5.2971 PRESSURE: 3603000 -150.296 37.5701 130.573 37.5702 210.447 60.204 130.572 60.2032 -258.205 GPRESSURE: 3603000 -57.9437 -54.8778 207.353 -43.7926 245.161 56.8515 98.5318 134.252 -286.861 PRESSAVG: 3603000 -8.04197 -5.05914 22.0007 -5.05914 -24.5569 6.78561 22.0007 6.78564 25.761 GPRESSAVG: 3603000 -8.13666 -5.8311 22.4681 -5.03781 -24.6738 7.0112 22.0016 6.57345 25.8318 TIMING: 3603000 CPU: 9433, 0.00256141/step Wall: 9433, 0.00256141/step, 4.55148 hours remaining, 207.640625 MB of memory in use. ENERGY: 3603000 620.6834 1848.7765 1710.5119 103.8856 -213050.6124 18369.6162 0.0000 0.0000 34508.7561 -155888.3829 299.2778 -190397.1389 -155795.9584 297.8972 -66.0178 -33.2146 560746.5760 -2.2793 -2.3262 PRESSURE: 3604000 154.103 43.8908 149.442 43.8893 121.107 14.1918 149.442 14.1917 -158.386 GPRESSURE: 3604000 132.055 30.1532 73.0808 -19.3309 149.981 5.3431 154.217 5.0362 -61.144 PRESSAVG: 3604000 58.4289 -24.5972 3.43987 -24.5972 -48.0551 5.87082 3.43989 5.87079 -26.0199 GPRESSAVG: 3604000 58.2508 -23.9027 2.97146 -24.9706 -48.0716 6.04204 3.20337 5.54274 -25.9459 TIMING: 3604000 CPU: 9435.56, 0.00256763/step Wall: 9435.56, 0.00256763/step, 4.56182 hours remaining, 207.640625 MB of memory in use. ENERGY: 3604000 603.3857 1794.4578 1719.0875 93.9964 -212541.7443 18398.1055 0.0000 0.0000 34353.9126 -155578.7988 297.9349 -189932.7113 -155487.7011 298.1364 38.9410 73.6306 562099.9619 -5.2154 -5.2556 LDB: ============= START OF LOAD BALANCING ============== 9439.48 LDB: ============== END OF LOAD BALANCING =============== 9439.48 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9439.49 LDB: ============= START OF LOAD BALANCING ============== 9439.74 LDB: Largest compute 5840 load 0.023589 is 19.7% of average load 0.119672 LDB: Average compute 0.001349 is 1.1% of average load 0.119672 LDB: TIME 9439.75 LOAD: AVG 0.119672 MAX 0.15932 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.91 MB LDB: TIME 9439.75 LOAD: AVG 0.119672 MAX 0.15932 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.113 MB LDB: TIME 9439.75 LOAD: AVG 0.119672 MAX 0.15932 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.113 MB LDB: ============== END OF LOAD BALANCING =============== 9439.75 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9439.75 PRESSURE: 3605000 176.351 143.22 -88.7764 143.218 123.648 -12.7302 -88.7752 -12.7301 -8.89457 GPRESSURE: 3605000 144.864 159.68 -134.845 147.686 187.998 -7.76062 6.04122 10.5265 58.4786 PRESSAVG: 3605000 3.2439 3.67585 -14.0159 3.67586 9.61617 -7.0113 -14.0159 -7.01131 -14.0771 GPRESSAVG: 3605000 3.14741 3.79404 -14.1769 3.92913 10.003 -7.33217 -13.5581 -6.65685 -14.2939 TIMING: 3605000 CPU: 9438.14, 0.00257646/step Wall: 9438.14, 0.00257646/step, 4.57679 hours remaining, 206.085938 MB of memory in use. ENERGY: 3605000 621.2905 1751.6398 1686.2368 101.1166 -212603.8775 18419.6187 0.0000 0.0000 34484.2349 -155539.7402 299.0652 -190023.9751 -155446.3488 298.5474 97.0348 130.4468 559702.6874 -0.4057 -0.3812 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3605000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3605000 WRITING COORDINATES TO RESTART FILE AT STEP 3605000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3605000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3606000 -426.824 136.163 15.8189 136.162 -184.514 -62.8917 15.8196 -62.8912 58.1841 GPRESSURE: 3606000 -405.309 174.77 1.3644 198.409 -152.966 -50.8779 -18.0197 -16.7601 97.814 PRESSAVG: 3606000 -14.3192 16.8249 14.9696 16.8249 0.370868 8.93461 14.9696 8.93457 18.1373 GPRESSAVG: 3606000 -14.1814 17.4714 15.0309 17.0185 0.123551 9.07847 14.7458 8.85883 18.1404 TIMING: 3606000 CPU: 9440.72, 0.00257797/step Wall: 9440.72, 0.00257797/step, 4.57877 hours remaining, 206.289062 MB of memory in use. ENERGY: 3606000 559.7529 1761.2164 1679.3564 96.9932 -212264.5280 18003.5341 0.0000 0.0000 34492.1131 -155671.5619 299.1335 -190163.6750 -155579.4659 298.2394 -184.3846 -153.4869 561957.7055 1.3963 1.3608 PRESSURE: 3607000 -298.381 136.296 101.243 136.296 -85.906 52.763 101.243 52.7627 -227.144 GPRESSURE: 3607000 -279.792 157.163 176.766 -13.9783 -46.0213 22.0008 94.4243 8.02718 -179.29 PRESSAVG: 3607000 -29.2269 -9.55885 -8.14536 -9.55888 -11.1995 -10.4718 -8.14537 -10.4718 18.4778 GPRESSAVG: 3607000 -29.305 -9.74993 -8.46499 -9.43854 -11.2768 -10.0096 -8.17239 -10.62 18.2665 TIMING: 3607000 CPU: 9443.28, 0.00256675/step Wall: 9443.28, 0.00256675/step, 4.55812 hours remaining, 206.289062 MB of memory in use. ENERGY: 3607000 594.7784 1819.4625 1677.0049 93.9453 -212335.9404 18043.4013 0.0000 0.0000 34548.2867 -155559.0614 299.6207 -190107.3481 -155463.2546 298.8398 -203.8104 -168.3677 561863.8333 -7.3162 -7.4384 PRESSURE: 3608000 221.762 88.2017 8.45395 88.2022 -87.818 -64.0257 8.45363 -64.0261 -34.6031 GPRESSURE: 3608000 282.951 118.536 -16.7317 90.9074 -74.8767 -26.7001 -2.19266 -61.0265 -8.23524 PRESSAVG: 3608000 34.1978 -34.5332 30.4915 -34.5332 -28.5814 4.97336 30.4915 4.9734 5.23679 GPRESSAVG: 3608000 34.2958 -34.3343 30.1289 -34.4899 -28.7532 4.90022 30.505 5.63415 5.24815 TIMING: 3608000 CPU: 9445.85, 0.00256689/step Wall: 9445.85, 0.00256689/step, 4.55766 hours remaining, 206.289062 MB of memory in use. ENERGY: 3608000 612.3753 1767.9217 1702.8807 111.7989 -212691.7205 18452.2780 0.0000 0.0000 34511.3613 -155533.1046 299.3004 -190044.4659 -155445.0776 299.1005 33.1135 66.6131 562613.0654 3.6177 3.5969 LDB: ============= START OF LOAD BALANCING ============== 9449.78 LDB: ============== END OF LOAD BALANCING =============== 9449.78 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9449.78 LDB: ============= START OF LOAD BALANCING ============== 9450.03 LDB: Largest compute 5840 load 0.022391 is 18.7% of average load 0.119709 LDB: Average compute 0.001349 is 1.1% of average load 0.119709 LDB: TIME 9450.04 LOAD: AVG 0.119709 MAX 0.162797 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.785 MB LDB: TIME 9450.04 LOAD: AVG 0.119709 MAX 0.162797 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.852 MB LDB: TIME 9450.04 LOAD: AVG 0.119709 MAX 0.162797 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.852 MB LDB: ============== END OF LOAD BALANCING =============== 9450.04 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9450.04 PRESSURE: 3609000 -156.672 77.0118 -174.536 77.0124 -86.7543 30.3909 -174.535 30.3905 56.5778 GPRESSURE: 3609000 -140.29 55.2008 -94.669 115.428 -5.98928 34.1126 -109.571 17.4152 48.6748 PRESSAVG: 3609000 8.28058 -31.5523 4.10625 -31.5523 6.2563 -6.18046 4.10624 -6.18045 -13.2017 GPRESSAVG: 3609000 8.08351 -31.9354 4.20596 -31.0883 6.34634 -6.39495 4.39616 -6.74789 -13.3539 TIMING: 3609000 CPU: 9448.43, 0.00257752/step Wall: 9448.43, 0.00257752/step, 4.57581 hours remaining, 206.675781 MB of memory in use. ENERGY: 3609000 611.5408 1806.3790 1691.9597 105.2866 -212181.1817 18112.0572 0.0000 0.0000 34376.0486 -155477.9099 298.1269 -189853.9585 -155393.0959 298.2912 -62.2829 -32.5350 561713.6674 0.4450 0.3587 PRESSURE: 3610000 -5.26784 61.4209 -86.3209 61.4202 344.089 63.6367 -86.3195 63.6363 6.63322 GPRESSURE: 3610000 46.0444 45.6961 -118.691 106.056 375.119 1.39142 -45.4142 117.788 17.2011 PRESSAVG: 3610000 -20.2472 -7.58159 -24.3805 -7.58155 38.5931 3.9904 -24.3805 3.99043 8.34899 GPRESSAVG: 3610000 -19.9012 -7.02656 -24.4561 -7.81148 38.1854 3.54481 -24.8289 4.51936 8.33951 TIMING: 3610000 CPU: 9451, 0.00257043/step Wall: 9451, 0.00257043/step, 4.56251 hours remaining, 206.695312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3610000 589.7170 1790.8230 1706.3783 97.2909 -212793.2858 18549.4949 0.0000 0.0000 34646.7786 -155412.8031 300.4748 -190059.5817 -155322.4562 299.1410 115.1515 146.1214 560349.4303 8.8983 8.8746 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3610000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3610000 WRITING COORDINATES TO RESTART FILE AT STEP 3610000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3610000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3611000 -366.388 2.12398 203.603 2.12371 -260.282 -1.4934 203.603 -1.4924 -235.34 GPRESSURE: 3611000 -336.179 -45.7293 278.636 0.520386 -225.217 -12.2862 179.215 -24.9604 -190.592 PRESSAVG: 3611000 5.05762 -0.157607 -31.5642 -0.157584 1.82734 2.59493 -31.5642 2.59498 6.65104 GPRESSAVG: 3611000 4.89406 -0.407407 -31.0134 -0.259988 2.12586 2.73839 -32.0003 2.29047 6.37058 TIMING: 3611000 CPU: 9453.65, 0.00264843/step Wall: 9453.65, 0.00264843/step, 4.70023 hours remaining, 206.761719 MB of memory in use. ENERGY: 3611000 612.5200 1795.7674 1704.0663 88.4940 -211760.4143 17707.2066 0.0000 0.0000 34529.7535 -155322.6065 299.4599 -189852.3600 -155230.4626 299.4928 -287.3369 -250.6626 561806.5379 4.5120 4.4635 PRESSURE: 3612000 -246.65 57.5471 -29.6792 57.5466 -346.512 10.9149 -29.6795 10.9145 -155.228 GPRESSURE: 3612000 -201.908 96.3816 18.6349 8.7483 -338.559 17.8072 -227.096 -14.6999 -108.037 PRESSAVG: 3612000 -12.1564 22.7189 -17.8609 22.7189 5.14579 8.28412 -17.8609 8.28414 -1.14959 GPRESSAVG: 3612000 -12.2148 22.328 -18.1956 23.1929 5.02785 8.66705 -17.5781 8.55158 -1.09752 TIMING: 3612000 CPU: 9456.22, 0.00257066/step Wall: 9456.22, 0.00257066/step, 4.5615 hours remaining, 206.761719 MB of memory in use. ENERGY: 3612000 643.0332 1837.4552 1689.6982 94.2654 -212444.0817 17954.7871 0.0000 0.0000 34562.8434 -155661.9993 299.7469 -190224.8427 -155568.0943 298.7031 -249.4634 -216.1681 561356.2923 -2.7201 -2.7615 LDB: ============= START OF LOAD BALANCING ============== 9460.14 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 9460.14 LDB: =============== DONE WITH MIGRATION ================ 9460.15 LDB: ============= START OF LOAD BALANCING ============== 9460.4 LDB: Largest compute 5840 load 0.021906 is 18.3% of average load 0.119595 LDB: Average compute 0.001352 is 1.1% of average load 0.119595 LDB: TIME 9460.41 LOAD: AVG 0.119595 MAX 0.162474 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.691 MB LDB: TIME 9460.41 LOAD: AVG 0.119595 MAX 0.162474 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.758 MB LDB: TIME 9460.41 LOAD: AVG 0.119595 MAX 0.162474 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.758 MB LDB: ============== END OF LOAD BALANCING =============== 9460.41 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9460.41 PRESSURE: 3613000 13.8212 81.5405 79.0764 81.5392 -20.519 82.7026 79.0761 82.7039 -42.5687 GPRESSURE: 3613000 63.827 2.66068 163.424 120.528 -5.24754 134.92 28.7771 42.9394 -6.69257 PRESSAVG: 3613000 17.4201 7.07684 3.35547 7.07682 -12.0172 8.96242 3.35548 8.96239 -3.90483 GPRESSAVG: 3613000 17.4782 7.43536 3.35418 6.65245 -12.0991 8.83158 3.1801 9.03651 -3.59378 TIMING: 3613000 CPU: 9458.8, 0.00258223/step Wall: 9458.8, 0.00258223/step, 4.5813 hours remaining, 206.691406 MB of memory in use. ENERGY: 3613000 587.3048 1750.9664 1691.9317 105.1794 -212626.1422 18323.5617 0.0000 0.0000 34381.7607 -155785.4375 298.1765 -190167.1982 -155699.5863 298.5963 -16.4222 17.2956 561012.2208 0.4994 0.5951 PRESSURE: 3614000 -429.866 66.9602 93.6406 66.9614 -214.486 9.3701 93.6417 9.37025 -107.464 GPRESSURE: 3614000 -390.696 39.0045 25.0429 73.0102 -183.161 -34.6432 96.4165 94.7772 -71.968 PRESSAVG: 3614000 7.74852 -22.4633 -13.4806 -22.4633 -33.9026 -7.00385 -13.4806 -7.00385 20.2871 GPRESSAVG: 3614000 7.92494 -22.6353 -13.492 -22.6531 -33.8415 -7.04059 -13.795 -7.20821 20.4134 TIMING: 3614000 CPU: 9461.36, 0.00256244/step Wall: 9461.36, 0.00256244/step, 4.54548 hours remaining, 206.691406 MB of memory in use. ENERGY: 3614000 606.4699 1745.1265 1712.1257 106.4887 -212331.4185 18050.1882 0.0000 0.0000 34056.4985 -156054.5211 295.3556 -190111.0196 -155962.1445 297.5983 -250.6054 -215.2750 562787.8505 -1.9557 -1.8344 PRESSURE: 3615000 -74.2181 -144.002 118.463 -144.002 121.427 66.4244 118.465 66.4259 -170.262 GPRESSURE: 3615000 -17.0675 -229.523 89.1377 -26.5802 167.725 -68.8019 194.383 90.3576 -193.823 PRESSAVG: 3615000 -1.95545 8.38022 -2.80846 8.38024 10.1583 -12.5493 -2.80848 -12.5493 -1.21455 GPRESSAVG: 3615000 -1.83032 8.24924 -3.02387 8.1263 10.2118 -12.2868 -2.35317 -12.4795 -1.43639 TIMING: 3615000 CPU: 9463.93, 0.00256827/step Wall: 9463.93, 0.00256827/step, 4.55511 hours remaining, 207.007812 MB of memory in use. ENERGY: 3615000 612.5072 1805.1710 1706.1371 104.4962 -212991.5007 18481.0542 0.0000 0.0000 34484.4779 -155797.6570 299.0673 -190282.1349 -155703.8420 298.1956 -41.0177 -14.3886 561438.5463 2.3294 2.3150 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3615000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3615000 WRITING COORDINATES TO RESTART FILE AT STEP 3615000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3615000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3616000 -122.098 -114.01 3.22471 -114.01 -197.513 -27.8667 3.22496 -27.8654 -227.299 GPRESSURE: 3616000 -57.572 -64.5901 -81.6005 -214.762 -234.727 33.007 68.7305 -110.679 -155.438 PRESSAVG: 3616000 -0.461994 15.909 -5.93355 15.909 28.0993 21.6742 -5.93357 21.6742 -29.7397 GPRESSAVG: 3616000 -0.476334 16.174 -6.02503 15.871 28.1762 21.7723 -6.1149 21.0752 -29.8375 TIMING: 3616000 CPU: 9466.53, 0.00260332/step Wall: 9466.53, 0.00260332/step, 4.61656 hours remaining, 207.007812 MB of memory in use. ENERGY: 3616000 611.0271 1774.6474 1726.7018 102.6969 -212451.9438 18185.8750 0.0000 0.0000 34516.6933 -155534.3024 299.3467 -190050.9956 -155440.7318 298.3134 -182.3031 -149.2457 562662.9753 -0.7008 -0.7126 LDB: ============= START OF LOAD BALANCING ============== 9470.46 LDB: ============== END OF LOAD BALANCING =============== 9470.46 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9470.46 LDB: ============= START OF LOAD BALANCING ============== 9470.72 LDB: Largest compute 5840 load 0.022879 is 19.1% of average load 0.119552 LDB: Average compute 0.001351 is 1.1% of average load 0.119552 LDB: TIME 9470.72 LOAD: AVG 0.119552 MAX 0.163308 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.117 MB LDB: TIME 9470.72 LOAD: AVG 0.119552 MAX 0.163308 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.32 MB LDB: TIME 9470.72 LOAD: AVG 0.119552 MAX 0.163308 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.32 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9470.72 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9470.73 PRESSURE: 3617000 -282.015 113.905 -96.5512 113.904 -230.583 -100.712 -96.5516 -100.712 -67.7558 GPRESSURE: 3617000 -237.113 112.483 -66.9828 146.955 -148.854 -48.962 -123.489 -110.919 -93.5649 PRESSAVG: 3617000 48.6127 -3.29048 -29.2134 -3.29049 -7.16139 2.05096 -29.2134 2.05094 -40.8586 GPRESSAVG: 3617000 48.6518 -3.51719 -28.6899 -3.18277 -7.25296 1.8739 -29.3719 2.38699 -40.8295 TIMING: 3617000 CPU: 9469.12, 0.00258591/step Wall: 9469.12, 0.00258591/step, 4.58496 hours remaining, 210.085938 MB of memory in use. ENERGY: 3617000 564.4717 1729.5896 1733.8447 106.9884 -211938.4592 17877.9853 0.0000 0.0000 34275.2887 -155650.2908 297.2531 -189925.5794 -155558.0765 298.2477 -193.4513 -159.8440 562331.5868 0.1976 0.1898 PRESSURE: 3618000 -210.479 40.4975 -111.311 40.4971 -213.225 92.094 -111.311 92.0949 16.9807 GPRESSURE: 3618000 -179.049 62.0758 -122.366 107.599 -168.691 84.7104 -131.436 59.5083 37.4805 PRESSAVG: 3618000 -33.3604 -5.53868 -0.319795 -5.53871 36.1837 -6.0148 -0.319806 -6.01482 -0.415928 GPRESSAVG: 3618000 -33.0433 -5.86477 -0.422424 -5.26403 35.9281 -5.98468 -0.217007 -5.92129 -0.489922 TIMING: 3618000 CPU: 9471.69, 0.0025736/step Wall: 9471.69, 0.0025736/step, 4.56242 hours remaining, 210.242188 MB of memory in use. ENERGY: 3618000 601.7781 1782.8364 1714.1174 94.6855 -212457.7620 18138.6517 0.0000 0.0000 34248.9107 -155876.7822 297.0243 -190125.6929 -155782.1048 298.4168 -135.5744 -103.4198 561756.7725 0.8024 0.7983 PRESSURE: 3619000 61.1718 25.2152 -38.3606 25.2139 89.4008 -95.2414 -38.3612 -95.2419 87.4224 GPRESSURE: 3619000 102.168 8.00652 32.0264 32.3922 157.487 -158.345 14.4568 -116.513 78.5763 PRESSAVG: 3619000 -13.9646 -4.45909 -7.18949 -4.4591 -9.38615 -2.64582 -7.18944 -2.64587 50.1227 GPRESSAVG: 3619000 -14.0397 -4.18461 -7.51044 -4.49785 -9.42268 -2.60823 -7.04404 -2.56544 50.4323 TIMING: 3619000 CPU: 9474.27, 0.00257153/step Wall: 9474.27, 0.00257153/step, 4.55804 hours remaining, 210.242188 MB of memory in use. ENERGY: 3619000 581.7025 1815.6552 1699.4536 92.9631 -212439.9415 18342.8697 0.0000 0.0000 34457.6862 -155449.6113 298.8349 -189907.2975 -155360.3938 299.0302 79.3316 112.7437 561508.2400 8.9240 8.9900 PRESSURE: 3620000 197.502 15.8517 7.26267 15.8516 -266.384 79.9572 7.26314 79.9571 116.18 GPRESSURE: 3620000 208.955 65.4058 72.0061 35.6713 -256.636 53.9424 -54.412 104.513 191.405 PRESSAVG: 3620000 8.44782 -14.2211 13.8727 -14.221 16.5492 -17.8301 13.8727 -17.8302 -45.1662 GPRESSAVG: 3620000 8.58502 -14.4519 14.3255 -13.8547 16.5537 -18.2799 14.0473 -18.1065 -45.1036 TIMING: 3620000 CPU: 9476.83, 0.00256576/step Wall: 9476.83, 0.00256576/step, 4.5471 hours remaining, 210.242188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3620000 612.0497 1801.0954 1725.3886 110.2159 -212649.2371 18372.2188 0.0000 0.0000 34658.2290 -155370.0396 300.5741 -190028.2686 -155273.2675 298.7645 15.7662 47.9082 560972.7561 -6.7230 -6.6550 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3620000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3620000 WRITING COORDINATES TO RESTART FILE AT STEP 3620000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3620000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 9480.77 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 9480.77 LDB: =============== DONE WITH MIGRATION ================ 9480.77 LDB: ============= START OF LOAD BALANCING ============== 9481.03 LDB: Largest compute 5840 load 0.022924 is 19.2% of average load 0.119617 LDB: Average compute 0.001354 is 1.1% of average load 0.119617 LDB: TIME 9481.03 LOAD: AVG 0.119617 MAX 0.162955 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.957 MB LDB: TIME 9481.03 LOAD: AVG 0.119617 MAX 0.162955 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.027 MB LDB: TIME 9481.03 LOAD: AVG 0.119617 MAX 0.162955 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.027 MB LDB: ============== END OF LOAD BALANCING =============== 9481.04 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9481.04 PRESSURE: 3621000 2.79137 95.2877 29.9223 95.2884 27.4225 -257.23 29.9226 -257.231 173.343 GPRESSURE: 3621000 -13.1043 124.641 9.72952 120.162 132.257 -286.315 -25.1305 -170.536 180.012 PRESSAVG: 3621000 4.97511 -7.72669 -14.4058 -7.72666 -23.656 4.11027 -14.4058 4.11028 22.5258 GPRESSAVG: 3621000 4.82749 -7.37379 -14.2093 -7.8307 -23.2621 4.61312 -14.7016 4.08071 22.4442 TIMING: 3621000 CPU: 9479.43, 0.00259418/step Wall: 9479.43, 0.00259418/step, 4.59673 hours remaining, 207.246094 MB of memory in use. ENERGY: 3621000 585.9264 1820.4025 1716.8859 122.5724 -212382.0416 18322.5813 0.0000 0.0000 34465.9861 -155347.6870 298.9069 -189813.6731 -155255.5920 298.9450 67.8523 99.7217 561185.0065 1.2816 1.3366 PRESSURE: 3622000 -150.943 29.7059 -16.3269 29.7056 -391.62 142.198 -16.3264 142.198 -112.31 GPRESSURE: 3622000 -54.232 60.8453 -14.9205 -23.5122 -411.297 192.99 -39.0903 78.5778 -90.3855 PRESSAVG: 3622000 -6.81819 -47.2513 53.4244 -47.2513 -1.17417 16.1111 53.4244 16.1111 2.67244 GPRESSAVG: 3622000 -6.51803 -47.2536 53.4416 -47.3741 -1.50184 15.9894 53.5151 16.1231 2.65143 TIMING: 3622000 CPU: 9481.99, 0.00256027/step Wall: 9481.99, 0.00256027/step, 4.53595 hours remaining, 207.246094 MB of memory in use. ENERGY: 3622000 616.1046 1805.4019 1722.7013 109.4794 -212290.5035 18117.7372 0.0000 0.0000 34368.7099 -155550.3693 298.0633 -189919.0792 -155460.8195 298.8010 -218.2911 -185.3050 562128.2019 -1.7733 -1.7895 PRESSURE: 3623000 -9.37895 -158.443 -43.2907 -158.443 -10.523 -91.7514 -43.2906 -91.7508 48.687 GPRESSURE: 3623000 66.932 -186.298 32.7647 -152.531 -13.5926 -79.8442 -111.087 -30.251 69.3477 PRESSAVG: 3623000 -9.07564 -16.5603 -2.00485 -16.5603 -19.483 40.784 -2.00483 40.784 54.0593 GPRESSAVG: 3623000 -9.30272 -16.6558 -2.26947 -16.4213 -19.2207 40.754 -1.55708 40.6308 54.0207 TIMING: 3623000 CPU: 9484.55, 0.00256741/step Wall: 9484.55, 0.00256741/step, 4.54789 hours remaining, 207.246094 MB of memory in use. ENERGY: 3623000 601.3620 1748.6560 1709.9272 93.8160 -212620.7824 18385.3109 0.0000 0.0000 34348.9229 -155732.7874 297.8917 -190081.7103 -155639.0768 298.4663 9.5950 40.8957 562169.1059 8.5002 8.4991 PRESSURE: 3624000 74.4148 -126.836 13.5006 -126.837 -44.0882 -58.9541 13.5009 -58.9526 160.789 GPRESSURE: 3624000 70.6355 -121.238 53.1461 -112.649 47.9705 -42.57 -73.5475 -20.5271 166.928 PRESSAVG: 3624000 -0.217982 -18.3681 -9.76944 -18.3681 -50.2124 19.5594 -9.76943 19.5594 45.4291 GPRESSAVG: 3624000 -0.188876 -18.6207 -9.33708 -18.2355 -50.5045 19.8708 -10.4262 19.7348 45.5674 TIMING: 3624000 CPU: 9487.13, 0.00257609/step Wall: 9487.13, 0.00257609/step, 4.56254 hours remaining, 207.246094 MB of memory in use. ENERGY: 3624000 615.3574 1799.0855 1711.9892 102.4755 -212503.7629 18337.8425 0.0000 0.0000 34410.3526 -155526.6602 298.4244 -189937.0128 -155429.2074 298.9941 63.7052 95.1781 561584.1542 -1.6671 -1.7086 LDB: ============= START OF LOAD BALANCING ============== 9491.05 LDB: ============== END OF LOAD BALANCING =============== 9491.05 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9491.05 LDB: ============= START OF LOAD BALANCING ============== 9491.31 LDB: Largest compute 5840 load 0.022537 is 18.8% of average load 0.119669 LDB: Average compute 0.001352 is 1.1% of average load 0.119669 LDB: TIME 9491.32 LOAD: AVG 0.119669 MAX 0.162316 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.5 MB LDB: TIME 9491.32 LOAD: AVG 0.119669 MAX 0.162316 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.5 MB LDB: TIME 9491.32 LOAD: AVG 0.119669 MAX 0.162316 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.5 MB LDB: ============== END OF LOAD BALANCING =============== 9491.32 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9491.32 PRESSURE: 3625000 -23.2772 -174.181 -3.26013 -174.181 -228.384 50.342 -3.2591 50.3419 -188.429 GPRESSURE: 3625000 47.2877 -130.545 -39.3532 -192.567 -202.835 115.578 -8.07339 19.2858 -192.742 PRESSAVG: 3625000 -12.2427 -14.4433 -13.9547 -14.4433 7.93493 -28.3362 -13.9548 -28.3363 34.8456 GPRESSAVG: 3625000 -12.109 -14.668 -14.0494 -14.719 7.85998 -28.7052 -13.5286 -28.2545 34.6814 TIMING: 3625000 CPU: 9489.71, 0.00258535/step Wall: 9489.71, 0.00258535/step, 4.57822 hours remaining, 207.878906 MB of memory in use. ENERGY: 3625000 629.8929 1770.2826 1711.4934 98.7658 -212513.0409 18262.4816 0.0000 0.0000 34662.9449 -155377.1798 300.6150 -190040.1247 -155279.2002 299.5756 -146.6966 -116.0965 562491.9399 10.1793 10.1441 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3625000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3625000 WRITING COORDINATES TO RESTART FILE AT STEP 3625000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3625000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3626000 132.346 59.1701 84.7588 59.1698 -297.501 -192.319 84.7587 -192.321 -158.806 GPRESSURE: 3626000 160.779 94.6026 43.326 48.0147 -267.289 -131.479 126.884 -210.51 -127.845 PRESSAVG: 3626000 27.117 7.00473 13.658 7.00473 7.62688 -33.6986 13.658 -33.6986 -27.7514 GPRESSAVG: 3626000 26.9215 7.31893 13.7768 6.75274 7.5409 -33.7145 13.2751 -33.8533 -27.4491 TIMING: 3626000 CPU: 9492.38, 0.00266148/step Wall: 9492.38, 0.00266148/step, 4.7123 hours remaining, 208.082031 MB of memory in use. ENERGY: 3626000 612.0355 1786.7267 1710.9374 96.4206 -212126.4277 18078.1229 0.0000 0.0000 34641.2766 -155200.9080 300.4271 -189842.1846 -155104.5189 299.3131 -107.9869 -78.1183 561264.1018 2.3308 2.3378 PRESSURE: 3627000 168.566 17 -103.206 16.9999 61.4783 38.4981 -103.205 38.498 -197.941 GPRESSURE: 3627000 249.995 57.0099 -33.5897 -26.0983 80.4333 65.1091 -112.331 -12.3051 -200.996 PRESSAVG: 3627000 10.6158 0.357007 -5.05166 0.356995 30.2337 6.30351 -5.05165 6.30357 -15.1455 GPRESSAVG: 3627000 10.4508 0.452681 -5.20208 0.4142 30.2439 6.03734 -5.40583 6.3693 -15.1746 TIMING: 3627000 CPU: 9494.95, 0.00257085/step Wall: 9494.95, 0.00257085/step, 4.55111 hours remaining, 208.082031 MB of memory in use. ENERGY: 3627000 596.4163 1786.0658 1731.0845 91.5194 -212363.8315 18343.0769 0.0000 0.0000 34658.9420 -155156.7266 300.5803 -189815.6686 -155068.2093 299.9045 10.7008 43.1441 561004.7892 8.5680 8.5067 PRESSURE: 3628000 22.7769 -150.41 -20.5655 -150.41 13.5501 83.2546 -20.5652 83.2541 -61.02 GPRESSURE: 3628000 30.8905 -113.434 22.4928 -242.668 65.0861 27.8701 -30.1043 83.073 -15.5187 PRESSAVG: 3628000 26.3378 21.7059 26.3009 21.7059 -7.62773 10.8741 26.301 10.8742 6.79992 GPRESSAVG: 3628000 25.9585 21.5762 25.771 21.8348 -7.42244 10.6963 27.1797 10.8895 6.89093 TIMING: 3628000 CPU: 9497.51, 0.00256559/step Wall: 9497.51, 0.00256559/step, 4.54109 hours remaining, 208.082031 MB of memory in use. ENERGY: 3628000 617.8629 1800.4698 1711.9719 101.6453 -212284.9638 18232.9178 0.0000 0.0000 34771.3282 -155048.7680 301.5550 -189820.0962 -154956.5392 300.1833 -8.2310 26.8193 561005.1443 8.5033 8.4757 LDB: ============= START OF LOAD BALANCING ============== 9501.44 LDB: ============== END OF LOAD BALANCING =============== 9501.44 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9501.44 LDB: ============= START OF LOAD BALANCING ============== 9501.7 LDB: Largest compute 5840 load 0.023568 is 19.7% of average load 0.119549 LDB: Average compute 0.001355 is 1.1% of average load 0.119549 LDB: TIME 9501.7 LOAD: AVG 0.119549 MAX 0.161709 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.047 MB LDB: TIME 9501.7 LOAD: AVG 0.119549 MAX 0.161709 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.047 MB LDB: TIME 9501.7 LOAD: AVG 0.119549 MAX 0.161709 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.047 MB LDB: ============== END OF LOAD BALANCING =============== 9501.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9501.71 PRESSURE: 3629000 -140.224 121.944 5.55433 121.944 -93.3507 105.947 5.55618 105.948 -42.4351 GPRESSURE: 3629000 -128.844 13.2498 9.5681 163.573 -36.8145 138.532 -38.0542 102.516 -21.789 PRESSAVG: 3629000 -4.26382 -15.6474 29.7338 -15.6474 24.0447 4.3078 29.7338 4.30782 -25.6161 GPRESSAVG: 3629000 -4.20424 -15.6955 30.1979 -15.6105 23.9519 4.57293 29.3697 4.30717 -25.644 TIMING: 3629000 CPU: 9500.1, 0.0025858/step Wall: 9500.1, 0.0025858/step, 4.57615 hours remaining, 208.988281 MB of memory in use. ENERGY: 3629000 583.9235 1766.7356 1701.0203 110.5173 -212249.4827 18228.7846 0.0000 0.0000 34710.9576 -155147.5438 301.0314 -189858.5014 -155054.1852 300.0338 -92.0032 -62.4825 562240.1970 -1.9450 -1.9654 PRESSURE: 3630000 12.6715 129.574 -25.7198 129.573 -81.5964 -252.835 -25.7201 -252.835 -289.089 GPRESSURE: 3630000 54.1046 186.39 -73.2272 80.8733 -88.2342 -209.45 -26.3257 -288.86 -212.961 PRESSAVG: 3630000 34.259 -3.89778 -3.87776 -3.89781 -12.1632 -31.35 -3.87775 -31.3499 -42.0253 GPRESSAVG: 3630000 34.1044 -4.07332 -3.72669 -3.5373 -12.3805 -31.3039 -4.11335 -31.2637 -41.7328 TIMING: 3630000 CPU: 9502.67, 0.0025728/step Wall: 9502.67, 0.0025728/step, 4.55242 hours remaining, 209.058594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3630000 591.9151 1804.5486 1720.9842 93.0116 -212377.4120 18171.4849 0.0000 0.0000 34567.3016 -155428.1659 299.7856 -189995.4675 -155324.1996 299.6305 -119.3380 -82.3634 563061.4403 -6.6432 -6.6697 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3630000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3630000 WRITING COORDINATES TO RESTART FILE AT STEP 3630000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3630000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3631000 -107.265 23.8742 -72.9752 23.8749 109.877 -220.428 -72.974 -220.429 -31.4168 GPRESSURE: 3631000 -43.2673 39.1397 -112.946 90.8363 126.025 -211.135 -75.9019 -242.326 -19.6928 PRESSAVG: 3631000 -16.0318 8.98648 18.6974 8.98649 24.0531 -29.6106 18.6974 -29.6106 3.85085 GPRESSAVG: 3631000 -15.8154 9.13869 18.4487 8.57792 24.1199 -29.5115 19.0447 -29.7717 3.66355 TIMING: 3631000 CPU: 9505.32, 0.00264589/step Wall: 9505.32, 0.00264589/step, 4.68102 hours remaining, 209.359375 MB of memory in use. ENERGY: 3631000 596.7186 1836.7240 1709.9894 103.2074 -212285.3381 18145.5614 0.0000 0.0000 34367.7906 -155525.3466 298.0553 -189893.1372 -155432.7750 299.0850 -9.6018 21.0218 560070.4951 3.9574 3.9894 PRESSURE: 3632000 -192.641 29.9711 -69.4988 29.9706 -60.0732 -62.7636 -69.4994 -62.7628 38.1559 GPRESSURE: 3632000 -190.48 17.9525 -117.699 -29.7981 9.87018 9.63318 -119.081 -79.2913 54.901 PRESSAVG: 3632000 1.58222 -1.80752 -14.9977 -1.8075 -4.25607 -10.4081 -14.9977 -10.4081 6.94173 GPRESSAVG: 3632000 1.28593 -2.50215 -14.9114 -1.58629 -3.9643 -10.122 -15.196 -10.7996 6.86705 TIMING: 3632000 CPU: 9507.89, 0.00257121/step Wall: 9507.89, 0.00257121/step, 4.54818 hours remaining, 209.359375 MB of memory in use. ENERGY: 3632000 620.5552 1782.8100 1698.1395 104.2492 -212440.9095 18252.2479 0.0000 0.0000 34468.3790 -155514.5287 298.9277 -189982.9077 -155420.7340 298.7841 -71.5195 -41.9029 560934.0672 1.4226 1.3962 LDB: ============= START OF LOAD BALANCING ============== 9511.81 LDB: ============== END OF LOAD BALANCING =============== 9511.81 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9511.82 LDB: ============= START OF LOAD BALANCING ============== 9512.07 LDB: Largest compute 5840 load 0.023740 is 19.8% of average load 0.119696 LDB: Average compute 0.001354 is 1.1% of average load 0.119696 LDB: TIME 9512.08 LOAD: AVG 0.119696 MAX 0.160873 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.121 MB LDB: TIME 9512.08 LOAD: AVG 0.119696 MAX 0.160873 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.121 MB LDB: TIME 9512.08 LOAD: AVG 0.119696 MAX 0.160873 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.121 MB LDB: ============== END OF LOAD BALANCING =============== 9512.08 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9512.08 PRESSURE: 3633000 -62.5923 156.699 -7.16958 156.699 -302.648 -82.2743 -7.16962 -82.2753 -125.886 GPRESSURE: 3633000 -76.2604 108.238 -69.6388 147.21 -241.393 -163.538 100.926 -94.4195 -74.5286 PRESSAVG: 3633000 -48.2948 31.4066 -6.3335 31.4065 -2.66948 -5.60014 -6.33351 -5.60018 41.7368 GPRESSAVG: 3633000 -48.2189 31.876 -6.31822 31.268 -2.90809 -5.63628 -6.63472 -5.25144 41.8793 TIMING: 3633000 CPU: 9510.48, 0.00259283/step Wall: 9510.48, 0.00259283/step, 4.58571 hours remaining, 210.019531 MB of memory in use. ENERGY: 3633000 611.1613 1776.4725 1718.9553 99.9975 -212004.9833 17909.1357 0.0000 0.0000 34303.0068 -155586.2543 297.4935 -189889.2611 -155494.2731 298.5804 -163.7085 -130.7274 562098.4110 -3.0758 -3.0826 PRESSURE: 3634000 -27.3427 -71.9828 98.7679 -71.9829 -78.9482 63.7683 98.7674 63.7676 -233.087 GPRESSURE: 3634000 6.22806 -21.7944 62.2353 -91.2895 -100.768 72.7356 105.222 2.76497 -151.323 PRESSAVG: 3634000 5.30239 -6.49059 22.8838 -6.49058 -16.2758 10.3608 22.8838 10.3608 9.22706 GPRESSAVG: 3634000 5.12477 -6.53957 22.6032 -6.38659 -16.1866 10.3041 23.3868 10.1347 9.33045 TIMING: 3634000 CPU: 9513.05, 0.00256992/step Wall: 9513.05, 0.00256992/step, 4.54448 hours remaining, 210.089844 MB of memory in use. ENERGY: 3634000 603.0475 1753.9844 1722.5047 108.7979 -212011.6092 18042.9216 0.0000 0.0000 34500.6959 -155279.6572 299.2079 -189780.3531 -155181.9774 298.8663 -113.1259 -81.9544 562825.2758 -0.5821 -0.5771 PRESSURE: 3635000 183.437 -98.6972 207.994 -98.6971 -104.67 27.4137 207.994 27.4151 170.076 GPRESSURE: 3635000 192.864 -70.1571 186.14 -57.2911 -45.2984 31.6806 187.989 -1.95271 206.801 PRESSAVG: 3635000 -16.302 7.52771 5.0807 7.52767 2.23767 11.7217 5.0807 11.7217 26.4386 GPRESSAVG: 3635000 -16.3216 7.95967 5.34032 7.41684 2.33154 11.526 4.94176 11.6993 26.6528 TIMING: 3635000 CPU: 9515.62, 0.00256958/step Wall: 9515.62, 0.00256958/step, 4.54316 hours remaining, 210.089844 MB of memory in use. ENERGY: 3635000 576.2274 1784.2500 1692.3990 91.3133 -212416.7568 18258.2600 0.0000 0.0000 34436.1233 -155578.1838 298.6479 -190014.3071 -155484.6842 298.6014 82.9476 118.1222 560562.2679 4.1247 4.2209 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3635000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3635000 WRITING COORDINATES TO RESTART FILE AT STEP 3635000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3635000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3636000 352.318 -1.13487 -18.2702 -1.13403 -152.474 -28.3401 -18.2714 -28.3386 233.024 GPRESSURE: 3636000 354.863 -32.3431 -36.4672 -94.8929 -134.462 23.5545 8.27126 -109.518 334.316 PRESSAVG: 3636000 12.2622 -10.1379 14.072 -10.1379 -18.6362 -0.410823 14.0719 -0.410805 9.51224 GPRESSAVG: 3636000 12.1922 -10.5307 14.4253 -10.4771 -18.6728 -0.234544 13.499 -0.431075 9.32882 TIMING: 3636000 CPU: 9518.21, 0.00258985/step Wall: 9518.21, 0.00258985/step, 4.57828 hours remaining, 210.089844 MB of memory in use. ENERGY: 3636000 637.5312 1734.8109 1727.4044 118.4543 -212338.8100 18333.4257 0.0000 0.0000 34201.6531 -155585.5303 296.6145 -189787.1834 -155491.5432 298.9504 144.2891 184.9061 559015.0984 1.0461 0.9494 LDB: ============= START OF LOAD BALANCING ============== 9522.13 LDB: ============== END OF LOAD BALANCING =============== 9522.13 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9522.13 LDB: ============= START OF LOAD BALANCING ============== 9522.39 LDB: Largest compute 5839 load 0.022818 is 19.1% of average load 0.119632 LDB: Average compute 0.001355 is 1.1% of average load 0.119632 LDB: TIME 9522.4 LOAD: AVG 0.119632 MAX 0.161118 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.609 MB LDB: TIME 9522.4 LOAD: AVG 0.119632 MAX 0.161118 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.812 MB LDB: TIME 9522.4 LOAD: AVG 0.119632 MAX 0.161118 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.812 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9522.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9522.4 PRESSURE: 3637000 -242.363 13.7751 78.7393 13.7749 139.677 124.868 78.7404 124.867 -101.442 GPRESSURE: 3637000 -197.996 -11.9819 102.152 27.2891 205.908 137.071 5.7801 112.257 -107.89 PRESSAVG: 3637000 13.3477 25.4346 -10.3173 25.4347 5.06245 -10.9114 -10.3173 -10.9114 -18.2486 GPRESSAVG: 3637000 13.0351 24.5968 -10.1972 26.0359 5.23539 -10.2468 -10.6822 -11.2545 -18.1321 TIMING: 3637000 CPU: 9520.79, 0.00258027/step Wall: 9520.79, 0.00258027/step, 4.56063 hours remaining, 208.695312 MB of memory in use. ENERGY: 3637000 582.0515 1827.5611 1680.4555 103.4419 -212368.3370 18185.5292 0.0000 0.0000 34428.5599 -155560.7379 298.5823 -189989.2978 -155469.8579 298.8627 -68.0426 -33.3261 561366.8478 0.0538 0.0461 PRESSURE: 3638000 74.3819 -152.665 -20.666 -152.665 4.19963 -124.23 -20.668 -124.23 124.426 GPRESSURE: 3638000 90.2665 -205.373 -40.9382 -178.779 45.988 -131.855 12.1443 -13.6016 172.786 PRESSAVG: 3638000 -0.600688 19.974 -18.906 19.974 -3.39997 9.11977 -18.906 9.11967 15.037 GPRESSAVG: 3638000 -0.78971 20.6682 -19.6456 19.5729 -3.65183 8.71853 -18.3528 9.61498 15.178 TIMING: 3638000 CPU: 9523.36, 0.00256531/step Wall: 9523.36, 0.00256531/step, 4.53346 hours remaining, 208.761719 MB of memory in use. ENERGY: 3638000 615.6015 1751.1378 1717.2102 90.9390 -212483.2019 18320.5906 0.0000 0.0000 34459.2770 -155528.4457 298.8487 -189987.7227 -155435.3749 298.5383 67.6693 103.0133 561667.3012 3.6788 3.5788 PRESSURE: 3639000 -13.3922 130.67 -93.2437 130.671 -94.3533 23.6033 -93.2439 23.6042 -248.47 GPRESSURE: 3639000 27.4055 16.9986 -79.8238 165.574 -69.1034 -19.1393 -147.875 163.13 -222.608 PRESSAVG: 3639000 3.68412 -34.3692 -26.7084 -34.3692 2.14813 -11.7385 -26.7084 -11.7385 -0.0808324 GPRESSAVG: 3639000 4.0451 -34.8134 -26.8064 -33.9968 2.10855 -11.7081 -26.8469 -11.6738 -0.458275 TIMING: 3639000 CPU: 9525.92, 0.00256581/step Wall: 9525.92, 0.00256581/step, 4.53364 hours remaining, 208.761719 MB of memory in use. ENERGY: 3639000 555.0636 1803.2941 1704.4352 100.7531 -212244.7928 18130.6187 0.0000 0.0000 34223.1292 -155727.4989 296.8007 -189950.6281 -155632.5011 298.6910 -118.7387 -88.1020 561135.6507 1.9171 1.8985 PRESSURE: 3640000 -258.837 170.355 -133.803 170.355 -92.7869 -180.465 -133.803 -180.465 -35.5051 GPRESSURE: 3640000 -203.081 142.159 -91.0867 178.286 -81.8299 -150.35 -131.012 -127.172 -15.9685 PRESSAVG: 3640000 6.08145 -10.6932 -20.0645 -10.6932 -17.8681 -23.8756 -20.0645 -23.8756 4.29748 GPRESSAVG: 3640000 6.04743 -10.3134 -19.4856 -10.9125 -17.649 -23.5712 -20.3298 -24.0584 4.43428 TIMING: 3640000 CPU: 9528.48, 0.00256273/step Wall: 9528.48, 0.00256273/step, 4.52749 hours remaining, 208.761719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3640000 610.4458 1766.7009 1727.7997 95.3895 -212434.4204 18133.7389 0.0000 0.0000 34379.6195 -155720.7260 298.1579 -190100.3456 -155630.0957 297.9063 -129.0430 -100.2932 561087.4840 -2.4964 -2.3891 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3640000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3640000 WRITING COORDINATES TO RESTART FILE AT STEP 3640000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3640000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 9532.48 LDB: ============== END OF LOAD BALANCING =============== 9532.48 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9532.48 LDB: ============= START OF LOAD BALANCING ============== 9532.74 LDB: Largest compute 5839 load 0.023972 is 20.0% of average load 0.119607 LDB: Average compute 0.001353 is 1.1% of average load 0.119607 LDB: TIME 9532.74 LOAD: AVG 0.119607 MAX 0.160406 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.285 MB LDB: TIME 9532.74 LOAD: AVG 0.119607 MAX 0.160406 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.492 MB LDB: TIME 9532.74 LOAD: AVG 0.119607 MAX 0.160406 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.492 MB LDB: ============== END OF LOAD BALANCING =============== 9532.74 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9532.75 PRESSURE: 3641000 -81.5402 91.1677 84.1033 91.1673 -142.723 -93.072 84.1041 -93.0717 -350.808 GPRESSURE: 3641000 -50.3394 97.1597 83.8658 52.097 -82.4274 -99.7045 94.1884 -48.502 -327.249 PRESSAVG: 3641000 -18.737 -16.8428 15.9442 -16.8428 -22.7227 25.1525 15.9442 25.1525 27.7701 GPRESSAVG: 3641000 -18.732 -16.6366 15.6366 -16.6342 -22.573 25.0488 16.2355 25.0055 27.7968 TIMING: 3641000 CPU: 9531.13, 0.00264734/step Wall: 9531.13, 0.00264734/step, 4.67622 hours remaining, 207.957031 MB of memory in use. ENERGY: 3641000 605.1929 1738.1411 1693.8767 92.0371 -212682.8484 18143.7751 0.0000 0.0000 34722.1990 -155687.6265 301.1289 -190409.8255 -155591.9733 298.0002 -191.6905 -153.3387 561402.5076 -4.5632 -4.5027 PRESSURE: 3642000 -46.7584 -26.8441 -3.14102 -26.8439 242.869 -7.31561 -3.14096 -7.31463 -92.2705 GPRESSURE: 3642000 -28.5453 35.5763 -42.1109 7.58206 250.38 -6.17302 9.73997 82.2642 -28.6296 PRESSAVG: 3642000 -20.254 2.41106 21.1861 2.41103 4.91357 -0.700621 21.1861 -0.700607 28.784 GPRESSAVG: 3642000 -20.4602 2.5643 21.2431 2.28362 4.96189 -0.522128 20.957 -0.563321 28.929 TIMING: 3642000 CPU: 9533.69, 0.00255858/step Wall: 9533.69, 0.00255858/step, 4.51874 hours remaining, 208.218750 MB of memory in use. ENERGY: 3642000 619.0973 1770.5342 1728.5465 97.0803 -212532.9915 18186.8045 0.0000 0.0000 34491.8550 -155639.0737 299.1313 -190130.9287 -155545.2759 298.7168 34.6133 64.4017 560818.3668 4.4812 4.4769 PRESSURE: 3643000 -159.288 -40.9983 255.44 -40.9984 -180.313 169.769 255.441 169.77 -155.16 GPRESSURE: 3643000 -104.39 -72.8661 231.038 -44.1581 -210.132 219.599 228.088 53.0865 -73.8642 PRESSAVG: 3643000 -23.5152 4.33869 -5.70105 4.33869 17.931 12.4113 -5.70102 12.4113 22.6663 GPRESSAVG: 3643000 -23.5248 4.08012 -5.65824 4.55638 17.6314 12.3067 -5.81587 12.2642 22.8694 TIMING: 3643000 CPU: 9536.26, 0.00256806/step Wall: 9536.26, 0.00256806/step, 4.53477 hours remaining, 208.218750 MB of memory in use. ENERGY: 3643000 632.8722 1754.5684 1699.6856 92.3938 -212606.2973 18110.2015 0.0000 0.0000 34475.2095 -155841.3664 298.9869 -190316.5759 -155742.1934 298.1550 -164.9202 -129.4620 560689.3580 5.6941 5.6587 PRESSURE: 3644000 43.703 -234.893 -48.2816 -234.893 127.796 22.4273 -48.2821 22.4268 -2.89592 GPRESSURE: 3644000 114.914 -216.954 -90.8506 -213.112 144.477 22.882 9.5898 24.9524 6.64783 PRESSAVG: 3644000 -2.48493 13.5181 -25.0334 13.5181 30.6182 13.7001 -25.0335 13.7 -24.2138 GPRESSAVG: 3644000 -2.40375 13.403 -25.0681 13.7095 30.45 13.5934 -24.9074 13.9966 -24.2923 TIMING: 3644000 CPU: 9538.83, 0.00257356/step Wall: 9538.83, 0.00257356/step, 4.54376 hours remaining, 208.304688 MB of memory in use. ENERGY: 3644000 579.4008 1825.8637 1730.3295 100.4652 -212625.1710 18421.2204 0.0000 0.0000 34196.1029 -155771.7885 296.5663 -189967.8914 -155683.5607 297.4992 56.2011 88.6797 560613.3587 1.3065 1.2513 LDB: ============= START OF LOAD BALANCING ============== 9542.76 LDB: ============== END OF LOAD BALANCING =============== 9542.76 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9542.76 LDB: ============= START OF LOAD BALANCING ============== 9543.02 LDB: Largest compute 5839 load 0.023520 is 19.7% of average load 0.119615 LDB: Average compute 0.001352 is 1.1% of average load 0.119615 LDB: TIME 9543.02 LOAD: AVG 0.119615 MAX 0.161077 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.703 MB LDB: TIME 9543.02 LOAD: AVG 0.119615 MAX 0.161077 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.906 MB LDB: TIME 9543.02 LOAD: AVG 0.119615 MAX 0.161077 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.906 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9543.02 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9543.03 PRESSURE: 3645000 327.364 24.5747 11.4743 24.5752 217.242 17.631 11.4741 17.6299 -60.8806 GPRESSURE: 3645000 333.158 62.3165 -5.47456 -90.081 252.904 -6.0539 -33.8676 87.6091 -0.014215 PRESSAVG: 3645000 -36.1306 -4.21889 -9.22206 -4.21891 5.11007 48.9324 -9.22206 48.9324 19.4789 GPRESSAVG: 3645000 -35.9351 -4.64294 -9.31489 -4.35317 5.20746 48.7906 -9.09811 48.146 19.0817 TIMING: 3645000 CPU: 9541.42, 0.00259272/step Wall: 9541.42, 0.00259272/step, 4.57687 hours remaining, 208.453125 MB of memory in use. ENERGY: 3645000 578.6519 1826.9006 1713.2171 100.6962 -213029.0167 18569.8344 0.0000 0.0000 34466.8505 -155772.8660 298.9144 -190239.7166 -155667.9308 297.9932 161.2419 195.3494 558882.2236 -3.8472 -3.8820 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3645000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3645000 WRITING COORDINATES TO RESTART FILE AT STEP 3645000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3645000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3646000 285.028 -53.5782 -161.532 -53.5783 -71.5938 18.8688 -161.533 18.8691 -22.02 GPRESSURE: 3646000 282.606 5.19407 -207.221 -129.63 -24.0882 -6.66765 -235.526 17.4052 33.8142 PRESSAVG: 3646000 -4.55369 -16.2186 13.1906 -16.2186 24.5868 -29.1628 13.1906 -29.1627 -30.5184 GPRESSAVG: 3646000 -4.61745 -15.6068 12.7919 -16.7681 24.4684 -28.8929 13.4521 -28.8562 -30.5659 TIMING: 3646000 CPU: 9544.04, 0.00261601/step Wall: 9544.04, 0.00261601/step, 4.61726 hours remaining, 208.761719 MB of memory in use. ENERGY: 3646000 623.0702 1796.8654 1708.4041 103.0667 -212591.1069 18507.8046 0.0000 0.0000 34498.2410 -155353.6550 299.1866 -189851.8960 -155263.1376 298.9000 63.8046 97.4439 562084.9784 -3.4951 -3.5717 PRESSURE: 3647000 -209.766 9.06841 2.77225 9.06768 -156.89 154.121 2.77126 154.122 -112.501 GPRESSURE: 3647000 -155.245 76.4237 22.4609 -51.3066 -95.3028 176.435 -53.408 74.2308 -134.36 PRESSAVG: 3647000 -0.895823 -29.4164 -3.03761 -29.4164 -0.808244 -32.8167 -3.03763 -32.8168 4.35255 GPRESSAVG: 3647000 -1.0638 -29.7687 -2.17896 -28.9556 -0.564265 -33.2403 -3.44001 -32.902 4.30636 TIMING: 3647000 CPU: 9546.62, 0.00257768/step Wall: 9546.62, 0.00257768/step, 4.5489 hours remaining, 208.761719 MB of memory in use. ENERGY: 3647000 578.3146 1784.2592 1708.8745 84.5968 -211836.6592 17906.1489 0.0000 0.0000 34437.4539 -155337.0111 298.6595 -189774.4651 -155240.7376 299.2301 -159.7192 -128.3024 562344.0327 0.8828 0.8928 PRESSURE: 3648000 -45.4616 -48.4114 -72.6346 -48.4116 419.063 -28.9179 -72.6355 -28.917 130.787 GPRESSURE: 3648000 -7.85151 -3.6545 -133.006 -131.674 463.558 -77.3631 -16.2865 -50.7906 145.607 PRESSAVG: 3648000 -0.363101 37.1987 -23.1049 37.1987 -21.3456 -0.60037 -23.1049 -0.600355 32.7944 GPRESSAVG: 3648000 -0.123805 37.5891 -23.4926 37.2845 -21.5741 -0.585939 -22.9053 -0.516389 32.9154 TIMING: 3648000 CPU: 9549.2, 0.00258323/step Wall: 9549.2, 0.00258323/step, 4.55796 hours remaining, 208.761719 MB of memory in use. ENERGY: 3648000 621.4769 1862.0180 1717.6591 105.2703 -212218.0697 18374.1348 0.0000 0.0000 34297.6414 -155239.8691 297.4469 -189537.5106 -155143.0380 299.4661 168.1295 200.4379 560658.5902 3.6952 3.7392 LDB: ============= START OF LOAD BALANCING ============== 9553.13 LDB: ============== END OF LOAD BALANCING =============== 9553.13 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9553.13 LDB: ============= START OF LOAD BALANCING ============== 9553.39 LDB: Largest compute 5839 load 0.024198 is 20.2% of average load 0.119619 LDB: Average compute 0.001348 is 1.1% of average load 0.119619 LDB: TIME 9553.39 LOAD: AVG 0.119619 MAX 0.161777 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.867 MB LDB: TIME 9553.39 LOAD: AVG 0.119619 MAX 0.161777 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.109 MB LDB: TIME 9553.39 LOAD: AVG 0.119619 MAX 0.161777 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.109 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9553.39 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9553.4 PRESSURE: 3649000 126.95 -216.269 -88.4434 -216.27 -38.9943 23.8254 -88.4437 23.8253 -56.1358 GPRESSURE: 3649000 147.924 -175.178 -135.95 -270.783 -27.192 -1.01228 -138.447 11.068 6.65812 PRESSAVG: 3649000 17.0382 0.937751 -14.4973 0.937761 -1.61595 -2.05853 -14.4974 -2.05855 5.66403 GPRESSAVG: 3649000 16.9074 0.59415 -13.9775 0.781014 -1.53683 -2.33115 -14.793 -1.82891 5.63243 TIMING: 3649000 CPU: 9551.79, 0.00259147/step Wall: 9551.79, 0.00259147/step, 4.57179 hours remaining, 207.027344 MB of memory in use. ENERGY: 3649000 577.0348 1821.7716 1691.0471 97.0745 -212558.7078 18196.5161 0.0000 0.0000 34468.1936 -155707.0701 298.9260 -190175.2637 -155606.3376 298.8376 10.6067 42.4635 560047.6258 7.0288 7.0010 PRESSURE: 3650000 -110.309 -25.9057 15.2298 -25.906 140.236 -6.34173 15.2301 -6.34196 -57.2041 GPRESSURE: 3650000 -56.6551 -82.7987 -21.8332 73.9983 183.791 -63.7126 58.463 30.9013 -47.4063 PRESSAVG: 3650000 -8.75924 -2.09126 -11.8148 -2.09124 24.5513 15.5883 -11.8149 15.5883 -20.8454 GPRESSAVG: 3650000 -8.88866 -2.0327 -11.972 -1.83523 24.5265 16.0381 -11.0989 15.5494 -20.8651 TIMING: 3650000 CPU: 9554.37, 0.00257563/step Wall: 9554.37, 0.00257563/step, 4.54313 hours remaining, 207.230469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3650000 642.2483 1794.7684 1724.4845 99.0372 -212238.5984 18208.1294 0.0000 0.0000 34401.0268 -155368.9037 298.3435 -189769.9305 -155273.1036 298.2335 -9.0923 26.5766 561154.1318 -1.6845 -1.7424 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3650000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3650000 WRITING COORDINATES TO RESTART FILE AT STEP 3650000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3650000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3651000 -62.4484 -46.6762 42.4255 -46.676 -478.723 -72.9991 42.426 -73.0001 -33.1043 GPRESSURE: 3651000 -41.541 -81.0553 25.1113 69.9128 -412.723 -43.0102 19.9136 -110.345 -22.0233 PRESSAVG: 3651000 11.0192 -2.20187 -14.9018 -2.20188 -27.2355 -0.0515432 -14.9018 -0.0515323 7.85513 GPRESSAVG: 3651000 10.9555 -2.379 -15.1118 -2.09557 -27.2367 0.153692 -15.1092 -0.221065 7.87854 TIMING: 3651000 CPU: 9556.96, 0.00259532/step Wall: 9556.96, 0.00259532/step, 4.57714 hours remaining, 207.230469 MB of memory in use. ENERGY: 3651000 609.3084 1769.0453 1700.7229 106.6646 -212318.0362 18107.0512 0.0000 0.0000 34431.3629 -155593.8809 298.6066 -190025.2437 -155501.7093 298.2413 -191.4251 -158.7624 561525.5614 -2.7870 -2.8009 PRESSURE: 3652000 51.2339 -105.799 96.4008 -105.799 -46.2187 35.9823 96.4014 35.9815 -40.7368 GPRESSURE: 3652000 76.1995 -72.0401 68.5069 -106.122 24.6237 57.1886 51.6149 -33.0899 -43.675 PRESSAVG: 3652000 12.7165 14.4645 35.1675 14.4645 -8.70281 -30.2231 35.1675 -30.2232 -10.0175 GPRESSAVG: 3652000 12.7866 14.7311 34.9792 14.6063 -8.98184 -30.1781 35.4386 -30.3753 -10.025 TIMING: 3652000 CPU: 9559.53, 0.00256711/step Wall: 9559.53, 0.00256711/step, 4.52667 hours remaining, 207.433594 MB of memory in use. ENERGY: 3652000 597.1892 1742.7683 1725.0867 91.0938 -212174.1197 18139.8401 0.0000 0.0000 34449.9718 -155428.1698 298.7680 -189878.1416 -155331.7957 298.2603 -11.9072 19.0494 560885.3461 -2.0013 -2.0734 LDB: ============= START OF LOAD BALANCING ============== 9563.46 LDB: ============== END OF LOAD BALANCING =============== 9563.46 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9563.46 LDB: ============= START OF LOAD BALANCING ============== 9563.71 LDB: Largest compute 5839 load 0.023097 is 19.3% of average load 0.119539 LDB: Average compute 0.001349 is 1.1% of average load 0.119539 LDB: TIME 9563.72 LOAD: AVG 0.119539 MAX 0.16177 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.059 MB LDB: TIME 9563.72 LOAD: AVG 0.119539 MAX 0.16177 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.262 MB LDB: TIME 9563.72 LOAD: AVG 0.119539 MAX 0.16177 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.262 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9563.72 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9563.72 PRESSURE: 3653000 38.5324 8.75899 -68.7868 8.75962 -28.2637 114.057 -68.7878 114.056 0.198587 GPRESSURE: 3653000 143.865 -19.5125 -76.9572 25.1426 23.174 73.4801 -68.4268 166.412 -42.4869 PRESSAVG: 3653000 2.48966 -3.16808 -13.4527 -3.16809 -5.55219 13.8977 -13.4527 13.8977 6.42548 GPRESSAVG: 3653000 2.68949 -3.45786 -13.481 -3.14241 -5.49296 13.8868 -13.7714 14.2439 6.04059 TIMING: 3653000 CPU: 9562.11, 0.00258048/step Wall: 9562.11, 0.00258048/step, 4.54952 hours remaining, 207.375000 MB of memory in use. ENERGY: 3653000 589.9704 1850.7936 1720.3626 110.5783 -212567.6059 18134.5590 0.0000 0.0000 34555.4689 -155605.8730 299.6829 -190161.3420 -155517.0312 298.9315 3.4891 41.5174 559912.8832 1.1210 1.0790 PRESSURE: 3654000 67.6735 2.21769 182.302 2.21924 -109.902 -63.126 182.303 -63.1253 21.2504 GPRESSURE: 3654000 58.407 60.0101 188.469 -26.7546 -20.8194 -103.446 223.785 12.3965 36.7605 PRESSAVG: 3654000 -20.6588 -0.968795 -3.09232 -0.968795 19.9754 16.7245 -3.09231 16.7245 18.4934 GPRESSAVG: 3654000 -21.1718 -0.781229 -2.77567 -1.24003 20.2143 16.9308 -3.02095 16.8033 18.4964 TIMING: 3654000 CPU: 9564.67, 0.00256308/step Wall: 9564.67, 0.00256308/step, 4.51815 hours remaining, 207.722656 MB of memory in use. ENERGY: 3654000 600.1031 1826.0873 1713.0165 94.9627 -212931.2553 18475.7550 0.0000 0.0000 34525.2894 -155696.0413 299.4212 -190221.3307 -155605.1833 299.4688 -6.9926 24.7827 561431.2256 5.9367 5.8463 PRESSURE: 3655000 414.507 -19.9515 -210.746 -19.9522 -277.766 -17.7046 -210.746 -17.7041 111.431 GPRESSURE: 3655000 470.582 1.00451 -185.42 -13.5663 -236.833 -13.9403 -224.399 4.56487 132.477 PRESSAVG: 3655000 24.9084 -12.5178 0.530386 -12.5178 -10.8474 7.12987 0.5304 7.12992 0.53843 GPRESSAVG: 3655000 25.0071 -12.7996 0.337186 -12.4908 -11.1794 7.28117 0.829622 7.06704 0.548724 TIMING: 3655000 CPU: 9567.25, 0.00257254/step Wall: 9567.25, 0.00257254/step, 4.5341 hours remaining, 207.722656 MB of memory in use. ENERGY: 3655000 598.2802 1839.4335 1684.6447 96.9718 -212403.8476 18191.2308 0.0000 0.0000 34467.9627 -155525.3239 298.9240 -189993.2866 -155429.4604 298.8885 82.7241 122.0753 559792.8175 4.8665 4.7922 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3655000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3655000 WRITING COORDINATES TO RESTART FILE AT STEP 3655000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3655000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3656000 169.764 -51.4599 -66.3275 -51.4602 -73.7499 -125.573 -66.3285 -125.572 -180.112 GPRESSURE: 3656000 220.457 -84.4134 -84.5284 -123.843 -53.9644 -139.586 -112.741 -85.1343 -141.116 PRESSAVG: 3656000 30.6948 -17.5753 -12.1023 -17.5753 -36.3577 1.91726 -12.1023 1.91732 3.41291 GPRESSAVG: 3656000 30.3517 -17.1586 -12.0474 -17.4882 -36.0338 1.70394 -12.4579 2.15723 3.48092 TIMING: 3656000 CPU: 9569.93, 0.00267822/step Wall: 9569.93, 0.00267822/step, 4.71961 hours remaining, 207.722656 MB of memory in use. ENERGY: 3656000 601.0459 1778.4131 1722.6534 103.4062 -212246.6414 18219.9404 0.0000 0.0000 34513.6878 -155307.4944 299.3206 -189821.1822 -155205.6407 299.0749 -28.0326 8.4589 561261.3630 -0.7500 -0.7337 LDB: ============= START OF LOAD BALANCING ============== 9573.85 LDB: ============== END OF LOAD BALANCING =============== 9573.85 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9573.85 LDB: ============= START OF LOAD BALANCING ============== 9574.11 LDB: Largest compute 5839 load 0.024272 is 20.3% of average load 0.119607 LDB: Average compute 0.001352 is 1.1% of average load 0.119607 LDB: TIME 9574.12 LOAD: AVG 0.119607 MAX 0.161696 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.445 MB LDB: TIME 9574.12 LOAD: AVG 0.119607 MAX 0.161696 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.52 MB LDB: TIME 9574.12 LOAD: AVG 0.119607 MAX 0.161696 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.52 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9574.12 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9574.12 PRESSURE: 3657000 65.5031 -47.3597 103.711 -47.358 77.8577 83.1614 103.71 83.1622 -248.15 GPRESSURE: 3657000 73.8098 -50.5713 84.0132 -75.8968 123.089 172.765 187.53 34.3887 -203.041 PRESSAVG: 3657000 26.2695 -12.567 -31.3358 -12.5669 -36.502 28.7001 -31.3358 28.7001 4.87332 GPRESSAVG: 3657000 26.723 -12.7641 -31.5759 -12.8205 -36.743 28.6281 -31.5224 28.5832 4.81338 TIMING: 3657000 CPU: 9572.51, 0.00258332/step Wall: 9572.51, 0.00258332/step, 4.55167 hours remaining, 206.933594 MB of memory in use. ENERGY: 3657000 622.1139 1818.5811 1702.2955 110.8039 -212185.0845 18158.3813 0.0000 0.0000 34520.5774 -155252.3314 299.3803 -189772.9089 -155157.2621 299.1514 -34.9298 -2.0472 561284.0240 -1.7864 -1.7356 PRESSURE: 3658000 10.228 34.6328 69.0116 34.6338 -114.565 97.9312 69.0117 97.9298 -22.2415 GPRESSURE: 3658000 70.9893 62.8788 82.7476 -73.5872 -98.0167 141.195 30.4672 36.6035 2.81988 PRESSAVG: 3658000 24.0984 4.6592 -9.64052 4.65918 -15.0881 28.231 -9.64046 28.231 -18.2953 GPRESSAVG: 3658000 24.0527 4.38053 -9.81559 5.21463 -14.9406 28.837 -9.50555 27.6095 -18.249 TIMING: 3658000 CPU: 9575.08, 0.00256826/step Wall: 9575.08, 0.00256826/step, 4.52441 hours remaining, 207.242188 MB of memory in use. ENERGY: 3658000 603.1124 1827.4209 1722.1532 101.9466 -212549.0993 18255.1888 0.0000 0.0000 34567.3081 -155471.9694 299.7856 -190039.2774 -155380.7572 299.3079 -42.1930 -8.0692 560843.2768 -3.0950 -3.0457 PRESSURE: 3659000 106.807 27.7417 -41.8153 27.7415 226.013 171.701 -41.815 171.701 16.6091 GPRESSURE: 3659000 152.205 1.65609 -50.9351 -48.6143 258.245 119.35 -38.3726 41.8666 42.3222 PRESSAVG: 3659000 17.9752 -3.34685 -6.79025 -3.3468 15.6494 48.9262 -6.79028 48.9262 -24.5538 GPRESSAVG: 3659000 18.1714 -3.46056 -6.85826 -3.72239 15.772 48.4153 -6.33817 49.3475 -24.7146 TIMING: 3659000 CPU: 9577.65, 0.00256924/step Wall: 9577.65, 0.00256924/step, 4.52542 hours remaining, 207.261719 MB of memory in use. ENERGY: 3659000 597.0049 1819.6090 1731.4741 111.3002 -212443.2948 18355.4161 0.0000 0.0000 34589.7970 -155238.6936 299.9807 -189828.4905 -155146.8265 299.9236 116.4764 150.9242 562063.7614 3.0236 3.0763 PRESSURE: 3660000 -33.2856 -58.6837 46.2347 -58.6835 4.74788 -4.39491 46.2346 -4.39454 63.0563 GPRESSURE: 3660000 32.7392 -81.3605 113.322 0.981457 22.2991 48.0446 -1.53081 -61.3974 85.347 PRESSAVG: 3660000 12.5038 -24.1641 24.3581 -24.1642 -15.7595 23.2436 24.3581 23.2436 4.14967 GPRESSAVG: 3660000 12.5566 -23.7882 25.224 -24.3025 -15.7726 23.4068 23.8747 23.1902 4.13282 TIMING: 3660000 CPU: 9580.21, 0.00256279/step Wall: 9580.21, 0.00256279/step, 4.51335 hours remaining, 207.261719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3660000 606.2844 1811.3556 1720.4926 100.2726 -212174.6967 18198.5706 0.0000 0.0000 34536.8138 -155200.9070 299.5212 -189737.7209 -155113.2623 299.5781 11.5062 46.7951 561903.9163 0.2980 0.3056 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3660000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3660000 WRITING COORDINATES TO RESTART FILE AT STEP 3660000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3660000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 9584.17 LDB: ============== END OF LOAD BALANCING =============== 9584.17 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9584.17 LDB: ============= START OF LOAD BALANCING ============== 9584.43 LDB: Largest compute 5839 load 0.023176 is 19.4% of average load 0.119711 LDB: Average compute 0.001349 is 1.1% of average load 0.119711 LDB: TIME 9584.44 LOAD: AVG 0.119711 MAX 0.160922 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.188 MB LDB: TIME 9584.44 LOAD: AVG 0.119711 MAX 0.160922 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.391 MB LDB: TIME 9584.44 LOAD: AVG 0.119711 MAX 0.160922 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.391 MB LDB: ============== END OF LOAD BALANCING =============== 9584.44 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9584.44 PRESSURE: 3661000 78.4143 40.5423 -29.2037 40.5442 -58.0208 58.2714 -29.2036 58.2714 54.2506 GPRESSURE: 3661000 107.693 52.6484 -23.8527 -18.7524 -36.9221 -3.91648 -62.097 144.829 108.612 PRESSAVG: 3661000 -1.2839 -1.65878 1.23076 -1.65882 -10.3561 -1.68237 1.23078 -1.68238 32.5371 GPRESSAVG: 3661000 -1.54105 -1.56584 0.702384 -1.53021 -10.161 -1.99363 1.60827 -1.45324 32.5812 TIMING: 3661000 CPU: 9582.83, 0.00262503/step Wall: 9582.83, 0.00262503/step, 4.62224 hours remaining, 208.988281 MB of memory in use. ENERGY: 3661000 605.1360 1773.6448 1723.4095 101.1082 -212583.9555 18350.4902 0.0000 0.0000 34603.9137 -155426.2531 300.1031 -190030.1668 -155333.1765 299.5328 24.8814 59.7944 562676.6582 6.9657 6.9597 PRESSURE: 3662000 -65.5373 35.4999 -32.1179 35.5001 -170.988 63.8124 -32.1176 63.8137 -135.261 GPRESSURE: 3662000 -94.4763 53.4981 -41.3087 28.0605 -95.5547 -22.0599 36.8958 142.951 -84.657 PRESSAVG: 3662000 10.546 -5.94224 4.77122 -5.94223 14.817 -7.45878 4.77123 -7.45881 -19.0819 GPRESSAVG: 3662000 10.4575 -5.73227 4.7898 -6.00959 14.7391 -6.8842 4.44848 -7.70812 -19.1972 TIMING: 3662000 CPU: 9585.41, 0.00257246/step Wall: 9585.41, 0.00257246/step, 4.52896 hours remaining, 209.042969 MB of memory in use. ENERGY: 3662000 600.7469 1803.7777 1702.3521 105.6730 -212236.1360 18254.9600 0.0000 0.0000 34507.3630 -155261.2633 299.2657 -189768.6263 -155167.7411 298.9698 -123.9287 -91.5627 563700.7163 2.0937 1.9998 PRESSURE: 3663000 212.97 101.32 -53.8574 101.32 82.2964 -121.254 -53.857 -121.254 56.2224 GPRESSURE: 3663000 258.16 47.7466 -44.5955 118.854 122.128 -119.187 4.43477 -123.459 83.6186 PRESSAVG: 3663000 33.9226 22.6222 13.5576 22.6222 -23.6424 1.9063 13.5576 1.90634 2.83675 GPRESSAVG: 3663000 34.1463 21.8557 13.9919 23.2349 -23.5568 2.03137 13.678 1.73927 2.69703 TIMING: 3663000 CPU: 9587.98, 0.00256877/step Wall: 9587.98, 0.00256877/step, 4.52174 hours remaining, 209.113281 MB of memory in use. ENERGY: 3663000 591.4945 1770.5199 1712.2458 95.8282 -212536.1333 18529.1465 0.0000 0.0000 34473.7244 -155363.1739 298.9740 -189836.8983 -155276.8677 298.6247 117.1631 154.6357 561656.2291 4.3723 4.4289 PRESSURE: 3664000 213.766 -35.3549 -55.9766 -35.3548 -213.366 -98.5216 -55.976 -98.5194 -50.0497 GPRESSURE: 3664000 227.543 -95.2631 -73.6703 -8.66162 -175.939 -93.0724 -35.5581 -84.6217 -4.63556 PRESSAVG: 3664000 -3.13582 -14.8904 37.1103 -14.8904 26.4942 -6.1389 37.1103 -6.1389 -12.3051 GPRESSAVG: 3664000 -3.55912 -14.5402 37.2203 -15.0209 26.5239 -6.57204 36.9985 -5.89953 -11.8355 TIMING: 3664000 CPU: 9590.55, 0.00257255/step Wall: 9590.55, 0.00257255/step, 4.52768 hours remaining, 209.113281 MB of memory in use. ENERGY: 3664000 604.7781 1776.6168 1700.8466 112.9684 -212588.7761 18296.4895 0.0000 0.0000 34624.8705 -155472.2064 300.2848 -190097.0768 -155386.7178 298.9330 -16.5500 15.6561 560143.9632 3.6844 3.7097 LDB: ============= START OF LOAD BALANCING ============== 9594.47 LDB: ============== END OF LOAD BALANCING =============== 9594.47 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9594.47 LDB: ============= START OF LOAD BALANCING ============== 9594.73 LDB: Largest compute 5839 load 0.023254 is 19.4% of average load 0.119605 LDB: Average compute 0.001350 is 1.1% of average load 0.119605 LDB: TIME 9594.73 LOAD: AVG 0.119605 MAX 0.16049 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.473 MB LDB: TIME 9594.73 LOAD: AVG 0.119605 MAX 0.16049 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.477 MB LDB: TIME 9594.73 LOAD: AVG 0.119605 MAX 0.16049 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.477 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9594.73 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9594.74 PRESSURE: 3665000 194.425 -47.6378 26.7574 -47.6373 107.066 -5.88232 26.758 -5.88332 140.411 GPRESSURE: 3665000 281.937 -91.2108 2.60037 17.0621 99.7781 0.193811 4.34073 -40.5393 160.571 PRESSAVG: 3665000 19.838 30.551 3.21485 30.551 -14.7882 -13.6463 3.21483 -13.6463 -4.3081 GPRESSAVG: 3665000 20.0979 30.3333 2.68501 30.3331 -14.947 -13.103 3.85172 -13.717 -4.29764 TIMING: 3665000 CPU: 9593.13, 0.00258534/step Wall: 9593.13, 0.00258534/step, 4.54947 hours remaining, 207.968750 MB of memory in use. ENERGY: 3665000 602.0835 1789.9126 1711.3405 91.8404 -212608.7260 18605.4649 0.0000 0.0000 34524.8387 -155283.2453 299.4173 -189808.0840 -155194.4644 298.8567 147.3006 180.7619 560838.7521 0.2473 0.2844 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3665000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3665000 WRITING COORDINATES TO RESTART FILE AT STEP 3665000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3665000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3666000 -61.5908 -109.488 39.9313 -109.489 -230.231 203.286 39.9314 203.286 62.1994 GPRESSURE: 3666000 -20.9496 -124.452 62.7022 -106.007 -158.112 185.008 -79.8712 129.692 55.497 PRESSAVG: 3666000 -4.01445 10.8119 -18.7579 10.8119 -0.729979 24.5092 -18.7578 24.5092 -1.53382 GPRESSAVG: 3666000 -4.01596 10.9523 -18.4977 11.0114 -0.778232 24.199 -19.2154 24.8689 -1.2992 TIMING: 3666000 CPU: 9597.14, 0.00401095/step Wall: 9597.14, 0.00401095/step, 7.05704 hours remaining, 208.109375 MB of memory in use. ENERGY: 3666000 592.0857 1814.0258 1727.7636 105.5194 -212245.3696 18137.5971 0.0000 0.0000 34630.9584 -155237.4197 300.3376 -189868.3781 -155145.9027 299.0677 -76.5407 -41.1881 561985.4379 -2.0927 -2.0311 PRESSURE: 3667000 -9.9922 69.8929 -107.671 69.8937 -117.291 -23.3714 -107.672 -23.3722 -165.236 GPRESSURE: 3667000 0.34474 0.378946 -107.289 54.6525 -77.7631 -57.3142 -163.258 -33.925 -126.101 PRESSAVG: 3667000 -37.9134 -30.1766 -5.35533 -30.1766 36.9535 -2.67676 -5.35536 -2.67676 10.2876 GPRESSAVG: 3667000 -37.9662 -29.9834 -5.08632 -30.6308 37.1174 -2.95141 -5.14031 -2.83479 10.2464 TIMING: 3667000 CPU: 9599.72, 0.00257668/step Wall: 9599.72, 0.00257668/step, 4.53281 hours remaining, 208.109375 MB of memory in use. ENERGY: 3667000 623.7717 1804.2445 1712.1758 117.4789 -212221.1009 18093.7788 0.0000 0.0000 34435.0528 -155434.5983 298.6386 -189869.6512 -155349.3274 299.5637 -97.5065 -67.8397 560719.9948 3.1092 3.1325 PRESSURE: 3668000 184.024 11.2064 177.554 11.2059 -327.731 -146.083 177.554 -146.083 -56.8986 GPRESSURE: 3668000 244.878 80.8216 211.058 -50.394 -328.72 -147.683 66.0265 -151.248 -20.8676 PRESSAVG: 3668000 19.5371 25.7478 -16.7485 25.7478 -7.39386 -9.78938 -16.7485 -9.78945 -15.9074 GPRESSAVG: 3668000 19.6197 25.5343 -17.2629 26.0976 -7.62134 -9.64543 -16.5766 -9.69663 -15.8156 TIMING: 3668000 CPU: 9602.29, 0.00257266/step Wall: 9602.29, 0.00257266/step, 4.52503 hours remaining, 208.109375 MB of memory in use. ENERGY: 3668000 606.8472 1805.6294 1738.2770 97.8733 -212146.7214 18249.9230 0.0000 0.0000 34615.7878 -155032.3837 300.2061 -189648.1714 -154934.9825 299.0633 -66.8687 -34.9031 563233.8194 -1.2547 -1.2724 LDB: ============= START OF LOAD BALANCING ============== 9606.22 LDB: ============== END OF LOAD BALANCING =============== 9606.22 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9606.22 LDB: ============= START OF LOAD BALANCING ============== 9606.48 LDB: Largest compute 5839 load 0.023862 is 19.9% of average load 0.119607 LDB: Average compute 0.001350 is 1.1% of average load 0.119607 LDB: TIME 9606.48 LOAD: AVG 0.119607 MAX 0.163124 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.145 MB LDB: TIME 9606.48 LOAD: AVG 0.119607 MAX 0.163124 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.145 MB LDB: TIME 9606.48 LOAD: AVG 0.119607 MAX 0.163124 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.145 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9606.48 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9606.49 PRESSURE: 3669000 62.0246 -35.034 165.818 -35.034 220.02 -34.2888 165.819 -34.2885 470.409 GPRESSURE: 3669000 117.41 -81.0115 157.289 -2.28393 224.225 23.5338 162.04 -66.98 498.266 PRESSAVG: 3669000 10.1848 -3.87552 9.22571 -3.87548 24.952 9.93699 9.22569 9.93697 -23.2766 GPRESSAVG: 3669000 10.1247 -4.50795 9.3881 -3.86582 24.7729 9.77556 9.57133 9.84449 -23.2343 TIMING: 3669000 CPU: 9604.88, 0.00258556/step Wall: 9604.88, 0.00258556/step, 4.547 hours remaining, 206.046875 MB of memory in use. ENERGY: 3669000 579.7991 1790.5779 1711.1966 88.4849 -211893.1146 18365.6629 0.0000 0.0000 34526.6501 -154830.7431 299.4330 -189357.3932 -154740.8288 300.2199 250.8179 279.9670 561581.8796 3.9534 3.8878 PRESSURE: 3670000 -259.599 -0.375841 -119.751 -0.374892 11.2941 -17.3013 -119.751 -17.302 -53.2555 GPRESSURE: 3670000 -226.594 -11.8187 -67.7096 18.6018 45.3293 -25.2665 -120.638 -53.3371 -22.9032 PRESSAVG: 3670000 -26.615 -24.1558 -16.5989 -24.1558 17.4784 -1.8189 -16.5989 -1.81887 5.76218 GPRESSAVG: 3670000 -26.9106 -23.811 -16.6482 -23.9015 17.6605 -2.12794 -16.8487 -1.67978 5.81409 TIMING: 3670000 CPU: 9607.45, 0.00256978/step Wall: 9607.45, 0.00256978/step, 4.51853 hours remaining, 206.250000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3670000 606.7794 1800.9077 1724.8929 100.3800 -212060.3971 18167.6722 0.0000 0.0000 34696.8450 -154962.9199 300.9090 -189659.7649 -154864.8042 300.8978 -100.5201 -68.0558 562202.3760 -1.1248 -1.1453 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3670000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3670000 WRITING COORDINATES TO RESTART FILE AT STEP 3670000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3670000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3671000 83.4007 -5.82676 151.324 -5.82652 79.2919 -7.20057 151.325 -7.20011 36.1642 GPRESSURE: 3671000 105.56 -58.3633 142.272 -8.74389 76.9953 4.70362 218.464 6.62744 108.125 PRESSAVG: 3671000 14.4378 18.5063 -1.3398 18.5064 -1.21156 9.41395 -1.33985 9.41396 -10.7474 GPRESSAVG: 3671000 14.3896 18.5127 -1.38923 18.6465 -1.29488 9.81333 -1.41726 9.35379 -10.6668 TIMING: 3671000 CPU: 9610.07, 0.00262154/step Wall: 9610.07, 0.00262154/step, 4.60881 hours remaining, 206.250000 MB of memory in use. ENERGY: 3671000 627.2134 1726.9765 1727.3819 103.1707 -212470.6343 18398.7542 0.0000 0.0000 34745.0133 -155142.1243 301.3268 -189887.1376 -155043.0647 300.7234 66.2856 96.8934 561517.9526 0.8263 0.8093 PRESSURE: 3672000 172.094 86.9126 19.5023 86.9141 223.459 140.316 19.5024 140.316 101.92 GPRESSURE: 3672000 150.383 130.529 47.1551 130.183 275.354 95.2394 68.7703 144.453 166.508 PRESSAVG: 3672000 5.39336 -12.4577 -13.8216 -12.4577 7.87701 -4.90365 -13.8215 -4.90369 8.21074 GPRESSAVG: 3672000 5.37546 -12.2575 -14.1045 -12.9634 7.6404 -5.00643 -14.1143 -4.82706 8.19127 TIMING: 3672000 CPU: 9612.64, 0.00257177/step Wall: 9612.64, 0.00257177/step, 4.5206 hours remaining, 206.250000 MB of memory in use. ENERGY: 3672000 578.5713 1785.9133 1726.2093 96.9558 -212552.6268 18390.3722 0.0000 0.0000 34338.4089 -155636.1960 297.8005 -189974.6049 -155547.0575 299.1108 165.8244 197.4154 560262.1358 7.1604 7.0690 LDB: ============= START OF LOAD BALANCING ============== 9616.57 LDB: ============== END OF LOAD BALANCING =============== 9616.57 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9616.57 LDB: ============= START OF LOAD BALANCING ============== 9616.83 LDB: Largest compute 5839 load 0.023033 is 19.3% of average load 0.119612 LDB: Average compute 0.001346 is 1.1% of average load 0.119612 LDB: TIME 9616.83 LOAD: AVG 0.119612 MAX 0.162431 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.426 MB LDB: TIME 9616.83 LOAD: AVG 0.119612 MAX 0.162431 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.559 MB LDB: TIME 9616.83 LOAD: AVG 0.119612 MAX 0.162431 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.559 MB LDB: ============== END OF LOAD BALANCING =============== 9616.83 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9616.84 PRESSURE: 3673000 57.6398 -171.298 151.593 -171.298 139.855 12.2395 151.593 12.2407 -80.3152 GPRESSURE: 3673000 9.65315 -209.384 146.048 -260.663 180.351 91.2681 77.3069 -98.5927 38.4764 PRESSAVG: 3673000 -24.6422 -14.0248 13.4217 -14.0248 16.2497 26.6892 13.4217 26.6892 7.2497 GPRESSAVG: 3673000 -24.7008 -14.1858 13.6674 -13.9789 16.4887 27.0022 13.3011 26.3723 7.32211 TIMING: 3673000 CPU: 9615.23, 0.00258544/step Wall: 9615.23, 0.00258544/step, 4.54391 hours remaining, 208.273438 MB of memory in use. ENERGY: 3673000 583.5480 1758.3835 1713.8905 106.2177 -212735.9423 18362.8346 0.0000 0.0000 34612.8354 -155598.2327 300.1805 -190211.0681 -155503.7470 298.4734 39.0598 76.1601 561674.8933 -0.3809 -0.2967 PRESSURE: 3674000 24.0164 -170.943 -53.7835 -170.943 -131.592 -112.8 -53.7835 -112.798 101.507 GPRESSURE: 3674000 51.8821 -167.027 -108.035 -56.2624 -92.8213 -114.399 -86.4821 -91.8169 133.222 PRESSAVG: 3674000 19.2612 -34.1926 -19.9233 -34.1926 -12.353 7.78563 -19.9233 7.78565 1.16345 GPRESSAVG: 3674000 19.4218 -34.5113 -20.4756 -33.4939 -12.3307 7.30608 -19.7012 8.41551 1.15155 TIMING: 3674000 CPU: 9617.8, 0.00257272/step Wall: 9617.8, 0.00257272/step, 4.52084 hours remaining, 208.601562 MB of memory in use. ENERGY: 3674000 590.9770 1763.3408 1687.0602 105.7900 -212697.3809 18348.9435 0.0000 0.0000 34284.8990 -155916.3704 297.3364 -190201.2694 -155828.4997 298.1594 -2.0230 30.7611 560617.2106 2.6906 2.7476 PRESSURE: 3675000 37.8751 -212.788 44.3675 -212.788 113.758 -1.58866 44.3661 -1.58702 88.661 GPRESSURE: 3675000 64.7747 -167.438 9.17822 -177.973 166.274 54.9436 138.248 -36.4766 109.045 PRESSAVG: 3675000 17.7802 -11.8036 17.684 -11.8036 -31.0044 12.6674 17.684 12.6674 8.92857 GPRESSAVG: 3675000 18.0467 -11.6455 18.094 -12.5269 -30.9701 12.9049 17.8747 12.388 8.8035 TIMING: 3675000 CPU: 9620.37, 0.00257223/step Wall: 9620.37, 0.00257223/step, 4.51927 hours remaining, 208.601562 MB of memory in use. ENERGY: 3675000 590.7220 1789.6870 1703.3222 112.0802 -212411.1999 18535.4146 0.0000 0.0000 34274.2775 -155405.6964 297.2443 -189679.9739 -155309.6308 298.2808 80.0981 113.3646 561722.5392 -1.4319 -1.3733 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3675000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3675000 WRITING COORDINATES TO RESTART FILE AT STEP 3675000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3675000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3676000 -45.8799 -48.198 -73.9919 -48.197 -319.379 180.551 -73.9915 180.55 -109.814 GPRESSURE: 3676000 26.6775 -50.6246 -85.0866 -105.974 -244.956 145.033 -174.449 153.911 -167.147 PRESSAVG: 3676000 14.4851 7.8804 -1.05932 7.88038 20.9283 -16.6606 -1.05933 -16.6605 -36.0331 GPRESSAVG: 3676000 14.179 7.93245 -0.905313 7.5218 20.819 -16.7504 -1.35636 -16.6956 -35.851 TIMING: 3676000 CPU: 9622.99, 0.00261693/step Wall: 9622.99, 0.00261693/step, 4.59708 hours remaining, 208.601562 MB of memory in use. ENERGY: 3676000 587.7060 1806.9271 1724.8672 111.1951 -212033.8160 18051.3259 0.0000 0.0000 34530.5265 -155221.2682 299.4666 -189751.7946 -155130.3280 299.3872 -158.3578 -128.4753 563547.3136 -0.2066 -0.2843 LDB: ============= START OF LOAD BALANCING ============== 9626.91 LDB: ============== END OF LOAD BALANCING =============== 9626.91 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9626.91 LDB: ============= START OF LOAD BALANCING ============== 9627.17 LDB: Largest compute 5839 load 0.022544 is 18.8% of average load 0.119623 LDB: Average compute 0.001346 is 1.1% of average load 0.119623 LDB: TIME 9627.18 LOAD: AVG 0.119623 MAX 0.163385 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.945 MB LDB: TIME 9627.18 LOAD: AVG 0.119623 MAX 0.163385 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.09 MB LDB: TIME 9627.18 LOAD: AVG 0.119623 MAX 0.163385 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.09 MB LDB: ============== END OF LOAD BALANCING =============== 9627.18 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9627.18 PRESSURE: 3677000 -163.005 -142.118 57.0636 -142.118 -169.641 88.6811 57.0623 88.6802 90.9641 GPRESSURE: 3677000 -127.356 -75.1951 107.111 -151.052 -158.322 51.779 41.941 134.254 155.715 PRESSAVG: 3677000 4.39628 4.53801 -16.8666 4.53803 -11.4219 11.5213 -16.8666 11.5213 3.5855 GPRESSAVG: 3677000 4.16452 4.4272 -16.4333 5.13493 -11.1761 12.056 -17.0925 11.3436 3.58334 TIMING: 3677000 CPU: 9625.57, 0.00258244/step Wall: 9625.57, 0.00258244/step, 4.53577 hours remaining, 208.476562 MB of memory in use. ENERGY: 3677000 602.0156 1806.5709 1713.9469 103.2021 -212100.7037 17972.4259 0.0000 0.0000 34437.2389 -155465.3034 298.6576 -189902.5422 -155381.1600 299.4163 -80.5606 -43.3211 560395.4471 -1.1467 -1.1427 PRESSURE: 3678000 143.254 -22.73 -46.2297 -22.7291 67.0996 10.8042 -46.2304 10.8057 38.7046 GPRESSURE: 3678000 197.004 15.8137 -98.3337 -14.7661 89.4769 49.7372 66.0288 16.2789 69.9895 PRESSAVG: 3678000 8.56384 -16.1397 -11.6797 -16.1398 -23.4118 -11.3115 -11.6797 -11.3115 15.7949 GPRESSAVG: 3678000 8.96557 -16.3872 -11.4745 -16.198 -23.3247 -11.804 -11.301 -11.0618 15.5766 TIMING: 3678000 CPU: 9628.15, 0.00257655/step Wall: 9628.15, 0.00257655/step, 4.52472 hours remaining, 208.566406 MB of memory in use. ENERGY: 3678000 613.8240 1767.8509 1737.9236 95.7111 -212322.5254 18396.7837 0.0000 0.0000 34505.5227 -155204.9093 299.2498 -189710.4320 -155114.0002 299.2069 83.0193 118.8233 562092.4996 0.3157 0.4058 PRESSURE: 3679000 -133.384 -101.247 31.5588 -101.246 -331.771 80.1869 31.5591 80.1877 -335.665 GPRESSURE: 3679000 -160.714 -159.414 34.9827 -6.13011 -257.125 68.7508 -3.6683 165.506 -274.95 PRESSAVG: 3679000 25.6034 -17.4969 -4.52062 -17.4969 -4.96951 4.89764 -4.5206 4.89759 -23.6976 GPRESSAVG: 3679000 25.3177 -17.1875 -5.07569 -17.3901 -4.91302 4.8251 -4.72208 4.83987 -23.5048 TIMING: 3679000 CPU: 9630.72, 0.00257548/step Wall: 9630.72, 0.00257548/step, 4.52211 hours remaining, 208.566406 MB of memory in use. ENERGY: 3679000 593.1606 1790.2427 1716.8545 102.5656 -211495.6593 17731.2959 0.0000 0.0000 34339.3494 -155222.1906 297.8086 -189561.5399 -155132.4435 299.8277 -266.9399 -230.9298 562484.7972 -1.0212 -1.0334 PRESSURE: 3680000 -211.555 34.4623 -21.6848 34.4627 -121.136 126.538 -21.6867 126.536 -78.547 GPRESSURE: 3680000 -112.971 -26.2288 8.07817 16.2905 -111.331 153.389 -54.0447 150.709 -70.3446 PRESSAVG: 3680000 1.95673 -17.5292 13.9237 -17.5292 3.53831 0.121971 13.9238 0.121982 -16.7672 GPRESSAVG: 3680000 2.22016 -17.8973 14.1991 -17.6307 3.48121 0.0211939 14.157 0.666139 -16.6449 TIMING: 3680000 CPU: 9633.3, 0.00257398/step Wall: 9633.3, 0.00257398/step, 4.51876 hours remaining, 208.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3680000 557.0258 1779.2631 1736.0521 110.5031 -211746.5337 17860.5782 0.0000 0.0000 34431.5664 -155271.5450 298.6084 -189703.1115 -155180.5632 299.4794 -137.0793 -98.2156 562132.6453 -3.7574 -3.6479 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3680000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3680000 WRITING COORDINATES TO RESTART FILE AT STEP 3680000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3680000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 9637.24 LDB: ============== END OF LOAD BALANCING =============== 9637.24 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9637.25 LDB: ============= START OF LOAD BALANCING ============== 9637.51 LDB: Largest compute 5840 load 0.023211 is 19.4% of average load 0.119685 LDB: Average compute 0.001350 is 1.1% of average load 0.119685 LDB: TIME 9637.51 LOAD: AVG 0.119685 MAX 0.161912 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.703 MB LDB: TIME 9637.51 LOAD: AVG 0.119685 MAX 0.161912 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.906 MB LDB: TIME 9637.51 LOAD: AVG 0.119685 MAX 0.161912 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.906 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9637.51 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9637.52 PRESSURE: 3681000 162.043 -7.64652 78.9104 -7.64567 -132.044 128.061 78.9114 128.063 181.08 GPRESSURE: 3681000 223.047 -54.2547 54.0724 -8.85702 -101.111 83.1122 82.1996 164.005 180.125 PRESSAVG: 3681000 13.5985 20.5587 -36.4956 20.5587 -10.2329 -5.43942 -36.4956 -5.4394 2.55679 GPRESSAVG: 3681000 13.1479 20.9236 -36.1314 20.2093 -10.155 -5.36734 -36.9127 -5.85178 2.60044 TIMING: 3681000 CPU: 9635.9, 0.00260689/step Wall: 9635.9, 0.00260689/step, 4.57581 hours remaining, 206.636719 MB of memory in use. ENERGY: 3681000 605.5779 1773.2180 1732.5902 100.0502 -212212.8918 18336.1095 0.0000 0.0000 34298.8069 -155366.5391 297.4570 -189665.3460 -155273.4027 299.3478 70.3597 100.6870 560999.2011 1.9741 1.8644 PRESSURE: 3682000 -7.24818 45.044 111.188 45.0444 -2.23486 120.362 111.188 120.363 -60.396 GPRESSURE: 3682000 59.4382 -4.80259 81.5958 47.802 29.2985 107.231 140.83 28.8347 -65.4676 PRESSAVG: 3682000 -33.0307 -12.5972 0.568356 -12.5971 30.841 -5.42531 0.568381 -5.42528 -11.442 GPRESSAVG: 3682000 -32.9128 -12.7886 0.136621 -12.2105 30.9141 -5.367 0.942551 -5.48334 -11.3896 TIMING: 3682000 CPU: 9638.48, 0.0025724/step Wall: 9638.48, 0.0025724/step, 4.51456 hours remaining, 206.636719 MB of memory in use. ENERGY: 3682000 582.0728 1826.4494 1758.3742 94.4310 -211957.3442 18105.2494 0.0000 0.0000 34553.1806 -155037.5867 299.6631 -189590.7673 -154942.8806 299.7294 -23.2930 7.7564 562188.1142 -4.5439 -4.4628 PRESSURE: 3683000 155.415 -55.8915 -131.182 -55.8922 -106.195 44.4197 -131.182 44.4193 -163.216 GPRESSURE: 3683000 160.298 -6.08207 -166.911 -91.4502 -69.5889 85.5783 -70.9509 52.1497 -93.1682 PRESSAVG: 3683000 17.6292 8.20255 11.304 8.20256 10.314 -6.30612 11.304 -6.3061 -37.0192 GPRESSAVG: 3683000 17.5025 8.5169 11.3605 8.41747 10.2673 -6.06019 11.0412 -6.45517 -36.87 TIMING: 3683000 CPU: 9641.04, 0.00256662/step Wall: 9641.04, 0.00256662/step, 4.50371 hours remaining, 206.636719 MB of memory in use. ENERGY: 3683000 598.7841 1862.9444 1726.5156 88.3815 -212167.4937 18117.3591 0.0000 0.0000 34546.6940 -155226.8150 299.6068 -189773.5090 -155139.3470 300.4383 -37.9987 -0.8198 561339.2168 -3.0253 -3.0334 PRESSURE: 3684000 -118.316 -72.5735 117.02 -72.5737 -219.932 111.914 117.02 111.914 -211.744 GPRESSURE: 3684000 -72.1831 -19.8672 107.465 -44.4558 -194.447 122.861 138.159 123.727 -180.641 PRESSAVG: 3684000 -31.9251 0.964936 23.3021 0.964941 15.3465 -8.7049 23.3021 -8.70489 10.9697 GPRESSAVG: 3684000 -31.6982 1.01876 23.3261 0.79471 15.27 -9.17582 23.2872 -8.38625 10.5462 TIMING: 3684000 CPU: 9643.62, 0.00257261/step Wall: 9643.62, 0.00257261/step, 4.5135 hours remaining, 206.636719 MB of memory in use. ENERGY: 3684000 645.7390 1831.2765 1690.6959 111.0371 -212146.1229 18198.3114 0.0000 0.0000 34461.4617 -155207.6012 298.8677 -189669.0629 -155115.1752 299.8019 -183.3305 -149.0903 563155.0046 -1.8696 -1.9607 LDB: ============= START OF LOAD BALANCING ============== 9647.54 LDB: ============== END OF LOAD BALANCING =============== 9647.54 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9647.54 LDB: ============= START OF LOAD BALANCING ============== 9647.8 LDB: Largest compute 5840 load 0.023567 is 19.7% of average load 0.119649 LDB: Average compute 0.001349 is 1.1% of average load 0.119649 LDB: TIME 9647.81 LOAD: AVG 0.119649 MAX 0.160685 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.555 MB LDB: TIME 9647.81 LOAD: AVG 0.119649 MAX 0.160685 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.758 MB LDB: TIME 9647.81 LOAD: AVG 0.119649 MAX 0.160685 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.758 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9647.81 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9647.81 PRESSURE: 3685000 -143.746 -1.63982 200.645 -1.64096 -154.661 76.135 200.645 76.1344 68.9883 GPRESSURE: 3685000 -123.88 -55.657 256.137 -80.5146 -105.547 65.1988 185.884 89.1268 98.7107 PRESSAVG: 3685000 -6.60985 29.5556 11.2777 29.5556 29.3143 -5.45498 11.2777 -5.45495 -9.33479 GPRESSAVG: 3685000 -6.52001 28.9508 11.4447 29.5082 29.0803 -5.85509 11.1474 -5.17689 -9.27769 TIMING: 3685000 CPU: 9646.21, 0.00259119/step Wall: 9646.21, 0.00259119/step, 4.54537 hours remaining, 208.234375 MB of memory in use. ENERGY: 3685000 585.8975 1827.0331 1728.8843 95.9657 -212071.2056 18111.5080 0.0000 0.0000 34522.1068 -155199.8101 299.3936 -189721.9169 -155103.0968 299.4664 -76.4729 -43.5722 561200.0317 4.4565 4.4275 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3685000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3685000 WRITING COORDINATES TO RESTART FILE AT STEP 3685000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3685000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3686000 88.3927 -83.4532 44.1949 -83.453 -212.834 256.423 44.1938 256.424 -56.3369 GPRESSURE: 3686000 114.198 -137.678 89.8813 -112.516 -164.558 259.818 -54.0477 191.147 -51.0586 PRESSAVG: 3686000 -37.9717 -20.7878 -15.4257 -20.7878 24.2078 32.603 -15.4257 32.603 16.1761 GPRESSAVG: 3686000 -38.5779 -20.2594 -15.4089 -21.0899 24.2286 33.1638 -15.4543 32.3421 16.6455 TIMING: 3686000 CPU: 9648.85, 0.00264358/step Wall: 9648.85, 0.00264358/step, 4.63654 hours remaining, 208.492188 MB of memory in use. ENERGY: 3686000 600.3820 1795.5826 1716.5313 95.0580 -212178.5463 18221.7666 0.0000 0.0000 34440.8910 -155308.3349 298.6893 -189749.2259 -155213.0106 299.5036 -60.2594 -33.8061 562368.2732 0.8041 0.7654 PRESSURE: 3687000 60.4316 97.6131 -46.646 97.6125 30.5164 131.152 -46.6469 131.153 65.9981 GPRESSURE: 3687000 90.6664 48.4072 20.6802 95.4113 22.4594 142.115 -117.287 154.933 136.124 PRESSAVG: 3687000 -15.7974 24.634 15.4054 24.6341 21.9452 -15.2319 15.4055 -15.2319 -10.4767 GPRESSAVG: 3687000 -15.5931 24.521 15.2854 24.9053 22.1194 -15.881 15.5039 -14.7699 -10.7899 TIMING: 3687000 CPU: 9651.43, 0.00257977/step Wall: 9651.43, 0.00257977/step, 4.52391 hours remaining, 208.492188 MB of memory in use. ENERGY: 3687000 630.5002 1829.3681 1704.6267 95.9566 -212181.8826 18195.9264 0.0000 0.0000 34300.6907 -155424.8139 297.4734 -189725.5047 -155327.4381 299.1915 52.3154 83.0832 560384.4278 -1.4430 -1.4212 PRESSURE: 3688000 36.1137 -38.9209 -153.169 -38.9191 115.091 189.318 -153.17 189.317 31.0925 GPRESSURE: 3688000 128.918 -88.3225 -168.651 -66.9012 174.772 183.749 -90.2252 165.617 -15.2807 PRESSAVG: 3688000 -14.7338 -9.22359 4.8441 -9.22361 4.67967 26.3842 4.84408 26.3842 13.8798 GPRESSAVG: 3688000 -14.8414 -9.63229 4.38735 -8.6074 4.48758 26.8082 5.32057 26.3033 13.8607 TIMING: 3688000 CPU: 9654.01, 0.00257752/step Wall: 9654.01, 0.00257752/step, 4.51926 hours remaining, 208.507812 MB of memory in use. ENERGY: 3688000 578.4981 1790.1932 1684.3638 107.4699 -212239.4475 18233.7378 0.0000 0.0000 34490.0912 -155355.0935 299.1160 -189845.1847 -155268.6000 299.2004 60.7657 96.1365 560671.0193 1.2752 1.1690 LDB: ============= START OF LOAD BALANCING ============== 9657.94 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 9657.94 LDB: =============== DONE WITH MIGRATION ================ 9657.94 LDB: ============= START OF LOAD BALANCING ============== 9658.2 LDB: Largest compute 5839 load 0.024049 is 20.1% of average load 0.119691 LDB: Average compute 0.001345 is 1.1% of average load 0.119691 LDB: TIME 9658.2 LOAD: AVG 0.119691 MAX 0.162845 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.555 MB LDB: TIME 9658.2 LOAD: AVG 0.119691 MAX 0.162845 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.555 MB LDB: TIME 9658.2 LOAD: AVG 0.119691 MAX 0.162845 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.555 MB LDB: ============== END OF LOAD BALANCING =============== 9658.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9658.21 PRESSURE: 3689000 -273.046 152.377 77.5718 152.377 -206.925 -111.28 77.5724 -111.28 -245.614 GPRESSURE: 3689000 -293.036 162.825 114.922 135.734 -129.07 -168.85 87.2661 12.6075 -202.951 PRESSAVG: 3689000 10.3978 16.087 -14.6338 16.087 5.76302 -6.88378 -14.6338 -6.88371 -22.6478 GPRESSAVG: 3689000 10.1475 16.3073 -14.2807 15.7246 5.70269 -6.6543 -15.1541 -7.04366 -22.2582 TIMING: 3689000 CPU: 9656.59, 0.00258454/step Wall: 9656.59, 0.00258454/step, 4.53083 hours remaining, 207.011719 MB of memory in use. ENERGY: 3689000 599.6311 1805.2635 1719.3800 91.0357 -211876.4824 17958.8613 0.0000 0.0000 34591.5533 -155110.7574 299.9959 -189702.3108 -155020.8074 299.9898 -241.8619 -208.3523 563268.4230 -2.1623 -2.1360 PRESSURE: 3690000 -73.9028 84.5612 -174.551 84.561 239.79 -121.203 -174.55 -121.202 -90.963 GPRESSURE: 3690000 2.60806 -37.9615 -199.81 118.696 230.215 -140.895 -166.922 -4.67605 -61.577 PRESSAVG: 3690000 -3.66626 22.4823 -42.7877 22.4823 16.6041 10.1471 -42.7876 10.1471 -12.1379 GPRESSAVG: 3690000 -3.34402 22.1457 -43.1166 22.7979 16.696 10.3246 -42.4421 9.59826 -12.3665 TIMING: 3690000 CPU: 9659.16, 0.00256634/step Wall: 9659.16, 0.00256634/step, 4.49823 hours remaining, 207.011719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3690000 604.4465 1754.5872 1710.8360 112.0089 -212288.6317 18247.6924 0.0000 0.0000 34542.6820 -155316.3787 299.5721 -189859.0607 -155223.3598 299.3167 24.9746 57.0821 561839.6395 0.2666 0.3285 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3690000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3690000 WRITING COORDINATES TO RESTART FILE AT STEP 3690000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3690000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3691000 -389.18 -121.887 -36.2965 -121.887 -316.337 -45.2426 -36.2962 -45.2406 113.223 GPRESSURE: 3691000 -395.217 -151.604 -58.6547 -80.1938 -214.802 -15.2589 -32.3328 -115.96 120.213 PRESSAVG: 3691000 1.21172 -8.02421 6.63661 -8.0242 6.79218 -4.10568 6.63663 -4.10572 4.03008 GPRESSAVG: 3691000 0.99763 -7.64604 6.95726 -8.64968 6.84671 -4.38911 6.41429 -4.12846 4.07378 TIMING: 3691000 CPU: 9661.76, 0.00260166/step Wall: 9661.76, 0.00260166/step, 4.5594 hours remaining, 207.011719 MB of memory in use. ENERGY: 3691000 632.6363 1774.5405 1716.6800 104.8700 -212129.8538 17922.3140 0.0000 0.0000 34400.5174 -155578.2957 298.3391 -189978.8131 -155475.2930 298.6147 -197.4315 -163.2687 560472.1185 4.0113 3.9727 PRESSURE: 3692000 181.859 26.7629 168.868 26.764 36.9908 48.008 168.868 48.0076 -131.182 GPRESSURE: 3692000 150.737 45.5264 141.379 16.3228 92.2095 104.124 183.614 14.7985 -61.6418 PRESSAVG: 3692000 20.2221 22.0027 9.99686 22.0028 12.2448 -21.074 9.99694 -21.074 -23.8124 GPRESSAVG: 3692000 20.1353 22.0862 10.0439 22.2123 12.3818 -21.0757 9.85661 -20.9118 -23.7391 TIMING: 3692000 CPU: 9664.33, 0.00256687/step Wall: 9664.33, 0.00256687/step, 4.49772 hours remaining, 207.011719 MB of memory in use. ENERGY: 3692000 599.5297 1782.8720 1721.2393 101.2360 -212144.0549 18215.2793 0.0000 0.0000 34441.1841 -155282.7144 298.6918 -189723.8985 -155189.0659 299.1940 29.2225 60.4349 560416.4436 2.8848 2.9260 LDB: ============= START OF LOAD BALANCING ============== 9668.25 LDB: ============== END OF LOAD BALANCING =============== 9668.25 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9668.25 LDB: ============= START OF LOAD BALANCING ============== 9668.51 LDB: Largest compute 5839 load 0.023663 is 19.8% of average load 0.119614 LDB: Average compute 0.001344 is 1.1% of average load 0.119614 LDB: TIME 9668.51 LOAD: AVG 0.119614 MAX 0.162175 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.676 MB LDB: TIME 9668.51 LOAD: AVG 0.119614 MAX 0.162175 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.68 MB LDB: TIME 9668.51 LOAD: AVG 0.119614 MAX 0.162175 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.68 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9668.52 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9668.52 PRESSURE: 3693000 -33.4602 -29.5525 88.0685 -29.5523 -177.159 -121.921 88.0686 -121.922 -100.617 GPRESSURE: 3693000 -78.4814 -16.2082 41.5374 -19.8749 -105.735 -31.585 142.759 -141.099 -26.6761 PRESSAVG: 3693000 -3.95819 10.6755 21.1051 10.6755 21.7456 -23.0584 21.105 -23.0583 -13.559 GPRESSAVG: 3693000 -3.80264 10.9664 20.9808 10.5676 21.6125 -23.2418 20.9851 -23.1396 -13.5935 TIMING: 3693000 CPU: 9666.91, 0.00258263/step Wall: 9666.91, 0.00258263/step, 4.52462 hours remaining, 208.730469 MB of memory in use. ENERGY: 3693000 611.5766 1794.9466 1701.4471 109.4391 -212507.0046 18186.8192 0.0000 0.0000 34863.5724 -155239.2036 302.3550 -190102.7760 -155146.5856 300.1862 -103.7456 -70.2974 561194.0198 1.4095 1.4054 PRESSURE: 3694000 95.0237 -136.082 105.967 -136.083 -151.5 36.7398 105.967 36.7393 14.114 GPRESSURE: 3694000 149.77 -108.78 94.4795 -191.587 -138.267 15.6791 76.0974 4.00146 31.1694 PRESSAVG: 3694000 -6.44338 23.5947 -2.9483 23.5947 12.0381 -2.70385 -2.94832 -2.70378 12.0236 GPRESSAVG: 3694000 -6.27246 23.3496 -2.54033 23.731 11.6155 -2.42208 -2.77549 -2.53463 12.1629 TIMING: 3694000 CPU: 9669.49, 0.00257944/step Wall: 9669.49, 0.00257944/step, 4.51832 hours remaining, 208.933594 MB of memory in use. ENERGY: 3694000 634.4685 1773.5239 1709.2636 104.3796 -212280.1904 18256.3028 0.0000 0.0000 34531.3230 -155270.9290 299.4735 -189802.2519 -155177.1989 299.6587 -14.1206 14.2240 561549.5253 5.8728 5.8353 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3695000 WRITING COORDINATES TO RESTART FILE AT STEP 3695000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3695000 -317.498 144.276 -47.0705 144.277 -93.059 50.2 -47.0692 50.2007 -196.439 GPRESSURE: 3695000 -285.126 119.17 -134.791 74.7754 -20.0023 76.2029 29.6243 83.4211 -194.718 PRESSAVG: 3695000 5.32953 -16.0297 4.96311 -16.0297 30.2926 -12.5554 4.96312 -12.5554 -17.4142 GPRESSAVG: 3695000 5.1207 -15.8497 5.24141 -16.0955 30.3958 -13.2847 4.99482 -12.1531 -17.3807 TIMING: 3695000 CPU: 9672.08, 0.00258705/step Wall: 9672.08, 0.00258705/step, 4.53093 hours remaining, 209.261719 MB of memory in use. ENERGY: 3695000 605.6475 1764.9965 1711.8609 92.8792 -211980.9625 17981.6296 0.0000 0.0000 34477.9567 -155345.9921 299.0107 -189823.9488 -155252.9940 299.4691 -202.3318 -166.6154 561689.1629 6.0693 6.0453 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3695000 WRITING VELOCITIES TO RESTART FILE AT STEP 3695000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3696000 -170.816 6.34215 -153.433 6.3421 -217.555 -73.2232 -153.432 -73.2227 -140.559 GPRESSURE: 3696000 -136.742 37.2003 -65.3536 39.8478 -169.348 -125.35 -111.864 -91.437 -137.134 PRESSAVG: 3696000 8.94545 20.664 23.5099 20.664 21.5943 -2.77055 23.5099 -2.77054 -17.5568 GPRESSAVG: 3696000 9.10582 20.7204 23.1013 20.5716 21.7043 -2.19215 23.2141 -3.22824 -17.6613 TIMING: 3696000 CPU: 9674.66, 0.00257844/step Wall: 9674.66, 0.00257844/step, 4.51514 hours remaining, 209.261719 MB of memory in use. ENERGY: 3696000 618.8265 1821.2579 1724.4455 99.8776 -212322.7628 18175.8143 0.0000 0.0000 34615.5917 -155266.9494 300.2044 -189882.5411 -155175.7950 299.2374 -176.3097 -147.7414 563080.2114 4.3276 4.3829 LDB: ============= START OF LOAD BALANCING ============== 9678.58 LDB: ============== END OF LOAD BALANCING =============== 9678.58 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9678.58 LDB: ============= START OF LOAD BALANCING ============== 9678.84 LDB: Largest compute 5839 load 0.023302 is 19.5% of average load 0.119593 LDB: Average compute 0.001348 is 1.1% of average load 0.119593 LDB: TIME 9678.84 LOAD: AVG 0.119593 MAX 0.160223 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.934 MB LDB: TIME 9678.84 LOAD: AVG 0.119593 MAX 0.160223 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.996 MB LDB: TIME 9678.84 LOAD: AVG 0.119593 MAX 0.160223 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.996 MB LDB: ============== END OF LOAD BALANCING =============== 9678.85 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9678.85 PRESSURE: 3697000 -411.694 -70.1293 -63.971 -70.13 -240.508 117.968 -63.9724 117.967 -394.229 GPRESSURE: 3697000 -397.772 -66.8172 -75.8281 -80.7502 -239.044 37.616 -55.2458 107.943 -315.978 PRESSAVG: 3697000 16.8544 -0.19747 -16.9437 -0.197425 -17.5693 -18.894 -16.9437 -18.894 0.853818 GPRESSAVG: 3697000 16.6584 -0.0426742 -16.7445 -0.105558 -17.6288 -19.3406 -17.0477 -18.9296 1.07491 TIMING: 3697000 CPU: 9677.25, 0.00259172/step Wall: 9677.25, 0.00259172/step, 4.53767 hours remaining, 208.167969 MB of memory in use. ENERGY: 3697000 627.1204 1746.5043 1720.5106 114.1722 -212071.1906 17900.1563 0.0000 0.0000 34530.1878 -155432.5390 299.4637 -189962.7268 -155337.1653 299.6054 -348.8104 -317.5979 563020.3226 0.0463 0.0348 PRESSURE: 3698000 113.466 67.9445 4.54667 67.9446 194.41 -232.948 4.54686 -232.948 34.5167 GPRESSURE: 3698000 171.641 35.653 35.4135 88.4068 226.053 -267.148 -13.7091 -197.236 42.4691 PRESSAVG: 3698000 -10.4935 22.5486 43.8967 22.5486 -12.1555 -9.84448 43.8967 -9.84452 46.2676 GPRESSAVG: 3698000 -10.3036 22.0296 43.4988 22.7165 -12.0558 -9.60332 44.162 -9.892 46.0968 TIMING: 3698000 CPU: 9679.82, 0.00257713/step Wall: 9679.82, 0.00257713/step, 4.51142 hours remaining, 208.371094 MB of memory in use. ENERGY: 3698000 621.1305 1776.0263 1731.5409 93.4647 -212205.6849 18427.8672 0.0000 0.0000 34518.9697 -155036.6856 299.3664 -189555.6552 -154946.0520 299.4647 114.1311 146.7208 562485.4183 7.8729 7.9125 PRESSURE: 3699000 -92.0146 -2.20128 -49.8981 -2.20087 -34.8662 -14.524 -49.8971 -14.5223 220.488 GPRESSURE: 3699000 -53.113 -46.1084 -52.0455 -21.4152 -11.7314 8.56623 3.8455 -40.7198 260.835 PRESSAVG: 3699000 15.4535 -10.831 23.9724 -10.831 -10.6346 -10.963 23.9724 -10.963 -7.43481 GPRESSAVG: 3699000 15.4222 -10.824 23.9758 -10.8869 -10.4447 -10.7193 23.639 -10.8723 -7.58526 TIMING: 3699000 CPU: 9682.4, 0.00257112/step Wall: 9682.4, 0.00257112/step, 4.50017 hours remaining, 208.371094 MB of memory in use. ENERGY: 3699000 628.7872 1763.7140 1734.3201 98.4097 -212210.0332 18342.3621 0.0000 0.0000 34528.1088 -155114.3314 299.4457 -189642.4401 -155023.6343 299.9543 31.2022 65.3302 560705.4649 -0.8720 -0.8693 PRESSURE: 3700000 -87.8626 -31.3793 -124.747 -31.3801 -187.814 -28.418 -124.745 -28.4181 65.6049 GPRESSURE: 3700000 -14.5412 -44.5674 -187.532 -24.4494 -158.111 -81.2134 -69.4258 -40.8069 70.0636 PRESSAVG: 3700000 23.0529 -27.4967 -21.0006 -27.4967 -70.6831 6.8568 -21.0006 6.85684 54.078 GPRESSAVG: 3700000 22.921 -27.5572 -20.9055 -27.6323 -70.646 6.52047 -20.6228 6.712 53.9967 TIMING: 3700000 CPU: 9684.97, 0.00257816/step Wall: 9684.97, 0.00257816/step, 4.51177 hours remaining, 208.371094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3700000 624.4515 1759.3873 1715.6891 104.5105 -212007.6474 18166.0636 0.0000 0.0000 34502.8351 -155134.7103 299.2265 -189637.5454 -155035.8569 300.3386 -70.0240 -34.1962 561907.8463 2.1493 2.0905 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3700000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3700000 WRITING COORDINATES TO RESTART FILE AT STEP 3700000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3700000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 9689.32 LDB: ============== END OF LOAD BALANCING =============== 9689.32 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9689.33 LDB: ============= START OF LOAD BALANCING ============== 9689.58 LDB: Largest compute 5839 load 0.022699 is 19.0% of average load 0.119708 LDB: Average compute 0.001348 is 1.1% of average load 0.119708 LDB: TIME 9689.59 LOAD: AVG 0.119708 MAX 0.161556 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.164 MB LDB: TIME 9689.59 LOAD: AVG 0.119708 MAX 0.161556 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.332 MB LDB: TIME 9689.59 LOAD: AVG 0.119708 MAX 0.161556 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.332 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9689.59 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9689.59 PRESSURE: 3701000 -146.023 22.5233 13.2433 22.5235 57.7463 74.9655 13.2438 74.9668 -111.789 GPRESSURE: 3701000 -136.965 -46.1186 -4.51292 27.0526 117.455 80.3357 0.670094 31.5398 -71.4652 PRESSAVG: 3701000 -0.668019 -29.6815 -43.8419 -29.6815 -21.2447 3.41324 -43.8419 3.41324 5.57197 GPRESSAVG: 3701000 -0.766857 -29.6325 -44.0578 -29.3434 -21.2671 3.54308 -43.7964 3.57947 5.94911 TIMING: 3701000 CPU: 9687.98, 0.00300939/step Wall: 9687.98, 0.00300939/step, 5.26559 hours remaining, 206.675781 MB of memory in use. ENERGY: 3701000 613.2281 1774.8434 1726.1242 103.1608 -212178.0808 18276.6538 0.0000 0.0000 34439.3078 -155244.7627 298.6755 -189684.0705 -155154.0796 299.8222 -66.6885 -30.3249 563371.7701 -5.4469 -5.3616 PRESSURE: 3702000 -325.497 78.4206 51.0221 78.4197 43.3438 -54.2771 51.0222 -54.2775 -194.588 GPRESSURE: 3702000 -286.15 96.6447 106.483 45.383 61.2684 -84.6021 -78.9846 -24.5889 -151.11 PRESSAVG: 3702000 -7.96651 7.37243 -20.9551 7.37243 24.3526 -2.17331 -20.9551 -2.1733 -12.765 GPRESSAVG: 3702000 -7.64628 7.2098 -20.9931 7.37273 24.2314 -2.39371 -21.1747 -2.19889 -12.8594 TIMING: 3702000 CPU: 9690.56, 0.00257835/step Wall: 9690.56, 0.00257835/step, 4.51068 hours remaining, 206.730469 MB of memory in use. ENERGY: 3702000 618.6141 1775.9022 1717.3373 106.6125 -211845.1866 18076.2748 0.0000 0.0000 34527.9087 -155022.5371 299.4439 -189550.4458 -154923.2028 299.3132 -158.9140 -125.3307 562371.0622 1.2070 1.2419 PRESSURE: 3703000 258.408 -64.4976 -162.655 -64.4963 -140.718 209 -162.654 208.999 -0.0300699 GPRESSURE: 3703000 258.799 -62.7902 -196.757 -66.2984 -93.1642 232.023 -134.421 166.543 39.8045 PRESSAVG: 3703000 17.7214 -13.6434 -18.2992 -13.6434 -2.81391 -1.06809 -18.2992 -1.06809 6.5873 GPRESSAVG: 3703000 17.5979 -13.0578 -18.0369 -14.0542 -2.7405 -0.469967 -18.2967 -1.45845 6.57847 TIMING: 3703000 CPU: 9693.13, 0.00257082/step Wall: 9693.13, 0.00257082/step, 4.49679 hours remaining, 206.800781 MB of memory in use. ENERGY: 3703000 625.2557 1820.8237 1713.6810 118.5134 -212053.2006 18272.1913 0.0000 0.0000 34614.7531 -154887.9826 300.1971 -189502.7356 -154803.3076 300.5169 39.2199 68.4796 561876.3903 7.1649 7.1453 PRESSURE: 3704000 -245.304 5.54657 -74.1369 5.54631 -83.1285 -26.7319 -74.1374 -26.7321 -118.433 GPRESSURE: 3704000 -180.475 17.7479 -120.53 16.9682 -64.269 1.20369 -31.9274 -123.884 -101.066 PRESSAVG: 3704000 32.0912 -6.24777 -8.77406 -6.24778 -1.59124 -25.2998 -8.77409 -25.2999 -6.27667 GPRESSAVG: 3704000 32.405 -6.7988 -9.08326 -5.93241 -1.44333 -25.5748 -9.06429 -24.7704 -6.48627 TIMING: 3704000 CPU: 9695.71, 0.00257485/step Wall: 9695.71, 0.00257485/step, 4.50312 hours remaining, 206.800781 MB of memory in use. ENERGY: 3704000 604.9136 1740.4571 1714.2346 95.8853 -212328.8076 18194.1852 0.0000 0.0000 34435.1548 -155543.9769 298.6395 -189979.1318 -155455.7257 299.4513 -148.9551 -115.2702 562378.8903 8.0744 8.1585 LDB: ============= START OF LOAD BALANCING ============== 9699.63 LDB: ============== END OF LOAD BALANCING =============== 9699.63 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9699.63 LDB: ============= START OF LOAD BALANCING ============== 9699.89 LDB: Largest compute 5840 load 0.022308 is 18.6% of average load 0.119704 LDB: Average compute 0.001349 is 1.1% of average load 0.119704 LDB: TIME 9699.89 LOAD: AVG 0.119704 MAX 0.161336 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.219 MB LDB: TIME 9699.89 LOAD: AVG 0.119704 MAX 0.161336 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.461 MB LDB: TIME 9699.89 LOAD: AVG 0.119704 MAX 0.161336 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.461 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9699.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9699.9 PRESSURE: 3705000 -34.8599 181.425 12.8604 181.425 -193.198 78.5062 12.8603 78.507 22.4803 GPRESSURE: 3705000 -42.3503 187.555 0.583708 120.064 -159.996 97.9118 51.8561 37.5639 113.889 PRESSAVG: 3705000 4.71092 3.70055 11.5651 3.70055 -21.8358 -3.51541 11.5651 -3.51542 12.3917 GPRESSAVG: 3705000 4.62724 3.75449 11.8092 3.36911 -22.1643 -3.57375 11.7517 -3.76285 12.7252 TIMING: 3705000 CPU: 9698.29, 0.00258655/step Wall: 9698.29, 0.00258655/step, 4.52287 hours remaining, 206.660156 MB of memory in use. ENERGY: 3705000 619.8005 1787.3044 1713.7256 110.4014 -212609.6741 18409.6014 0.0000 0.0000 34519.9775 -155448.8632 299.3751 -189968.8408 -155355.3138 298.3543 -68.5258 -29.4858 563592.3439 -1.5777 -1.6039 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3705000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3705000 WRITING COORDINATES TO RESTART FILE AT STEP 3705000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3705000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3706000 -192.746 -31.816 16.6747 -31.817 -134.011 -122.944 16.6746 -122.944 229.076 GPRESSURE: 3706000 -149.706 -1.73053 39.3841 5.2285 -80.3884 -95.6145 29.9958 -133.336 227.775 PRESSAVG: 3706000 22.4472 13.4957 5.09588 13.4957 -2.26049 -0.872213 5.09591 -0.872217 -13.6189 GPRESSAVG: 3706000 22.1933 13.3853 5.19907 13.8349 -1.98833 -0.426406 4.91514 -1.00064 -13.6085 TIMING: 3706000 CPU: 9700.9, 0.00261137/step Wall: 9700.9, 0.00261137/step, 4.56554 hours remaining, 207.066406 MB of memory in use. ENERGY: 3706000 630.2874 1799.0494 1707.3874 106.5954 -212457.0485 18280.0269 0.0000 0.0000 34400.6431 -155533.0589 298.3402 -189933.7020 -155444.3400 298.7507 -32.5605 -0.7732 562925.0541 2.1893 2.1988 PRESSURE: 3707000 -23.5196 49.4796 -72.9827 49.4783 77.4345 37.7441 -72.9817 37.7447 97.055 GPRESSURE: 3707000 8.62654 136.987 -4.16859 -76.9466 50.8295 37.2444 -74.598 63.4751 189.778 PRESSAVG: 3707000 6.47744 -2.59632 15.4093 -2.59632 -12.7058 -1.85537 15.4092 -1.85536 -9.50991 GPRESSAVG: 3707000 6.53806 -2.72752 15.4241 -2.55727 -12.7368 -2.18302 15.1847 -1.3531 -9.54152 TIMING: 3707000 CPU: 9703.48, 0.00257395/step Wall: 9703.48, 0.00257395/step, 4.4994 hours remaining, 207.082031 MB of memory in use. ENERGY: 3707000 609.3626 1803.7475 1729.8836 101.8357 -212803.8499 18522.4579 0.0000 0.0000 34711.6665 -155324.8961 301.0376 -190036.5626 -155238.3091 299.6441 50.3233 83.0782 561372.1612 -5.2461 -5.2467 PRESSURE: 3708000 -26.0105 10.4232 23.7472 10.4238 264.558 -38.8659 23.7475 -38.8652 -59.2135 GPRESSURE: 3708000 -41.791 81.6941 -40.06 86.3445 296.298 -83.0578 9.49578 35.9437 38.1675 PRESSAVG: 3708000 -18.8033 8.79956 -7.27549 8.79957 15.3128 -17.0701 -7.27546 -17.07 19.3232 GPRESSAVG: 3708000 -18.8834 9.54265 -7.51947 8.63992 15.5583 -17.2466 -7.0891 -17.2919 19.1258 TIMING: 3708000 CPU: 9706.05, 0.0025708/step Wall: 9706.05, 0.0025708/step, 4.49318 hours remaining, 207.082031 MB of memory in use. ENERGY: 3708000 605.5453 1732.2625 1728.9921 107.0352 -212158.2356 18126.1906 0.0000 0.0000 34499.5576 -155358.6524 299.1981 -189858.2100 -155265.3527 299.2650 59.7780 97.5583 560388.4263 5.2776 5.2669 LDB: ============= START OF LOAD BALANCING ============== 9709.97 LDB: ============== END OF LOAD BALANCING =============== 9709.97 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9709.98 LDB: ============= START OF LOAD BALANCING ============== 9710.23 LDB: Largest compute 5840 load 0.023725 is 19.8% of average load 0.119690 LDB: Average compute 0.001345 is 1.1% of average load 0.119690 LDB: TIME 9710.24 LOAD: AVG 0.11969 MAX 0.161346 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.418 MB LDB: TIME 9710.24 LOAD: AVG 0.11969 MAX 0.161346 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.621 MB LDB: TIME 9710.24 LOAD: AVG 0.11969 MAX 0.161346 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.621 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9710.24 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9710.24 PRESSURE: 3709000 -357.497 -100.863 -62.4654 -100.861 -56.6805 119.375 -62.4652 119.373 127.82 GPRESSURE: 3709000 -262.433 -127.223 -49.6706 -171.551 -16.9835 221.045 -66.3326 106.599 103.758 PRESSAVG: 3709000 -4.79582 0.165591 -12.2964 0.165582 -4.81221 3.67265 -12.2964 3.67266 4.54698 GPRESSAVG: 3709000 -4.71328 -0.0819262 -11.8063 0.342367 -5.08927 3.74418 -12.4594 3.52545 4.64913 TIMING: 3709000 CPU: 9708.63, 0.00258521/step Wall: 9708.63, 0.00258521/step, 4.51765 hours remaining, 209.339844 MB of memory in use. ENERGY: 3709000 612.8351 1805.6418 1756.1449 110.1695 -212075.1725 18071.7529 0.0000 0.0000 34557.7300 -155160.8981 299.7026 -189718.6282 -155068.2326 299.8796 -95.4525 -58.5528 561561.1173 -1.6870 -1.7178 PRESSURE: 3710000 -100.545 34.2371 152.16 34.2374 130.373 -81.0233 152.16 -81.0243 -247.18 GPRESSURE: 3710000 -36.6492 -21.8609 132.735 36.2861 107.942 -104.609 157.91 -43.1167 -189.193 PRESSAVG: 3710000 21.0508 4.78378 6.88448 4.78378 -29.4653 5.08227 6.88445 5.08229 16.6109 GPRESSAVG: 3710000 20.7337 4.66614 6.83389 4.84854 -29.2294 5.72174 7.04069 4.74243 16.7371 TIMING: 3710000 CPU: 9711.21, 0.00257392/step Wall: 9711.21, 0.00257392/step, 4.49721 hours remaining, 209.683594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3710000 596.3691 1805.7661 1722.7057 97.4118 -211940.1428 18153.3132 0.0000 0.0000 34546.3700 -155018.2069 299.6040 -189564.5769 -154929.1871 299.6496 -72.4508 -39.3001 562138.0890 2.7321 2.7471 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3710000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3710000 WRITING COORDINATES TO RESTART FILE AT STEP 3710000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3710000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3711000 -195.395 125.193 -109.921 125.194 102.962 63.748 -109.922 63.7476 4.0435 GPRESSURE: 3711000 -158.735 139.825 -108.443 78.4085 120.997 141.071 -198.499 38.5877 43.1939 PRESSAVG: 3711000 25.0788 -1.31315 -24.2526 -1.31318 25.8951 -14.6752 -24.2526 -14.6752 -41.7533 GPRESSAVG: 3711000 25.557 -0.655669 -24.9052 -1.83516 25.7688 -14.6493 -24.6662 -14.6006 -41.985 TIMING: 3711000 CPU: 9713.81, 0.0026001/step Wall: 9713.81, 0.0026001/step, 4.54223 hours remaining, 209.683594 MB of memory in use. ENERGY: 3711000 620.2597 1791.2812 1729.0766 94.6112 -212534.6312 18340.5108 0.0000 0.0000 34612.5017 -155346.3900 300.1776 -189958.8917 -155258.9323 300.3161 -29.4632 1.8188 561460.8924 3.0735 3.1136 PRESSURE: 3712000 -15.8165 68.8022 45.9853 68.8028 -213.145 67.0663 45.9843 67.0655 -191.372 GPRESSURE: 3712000 -21.6222 102.391 56.14 33.4245 -62.3359 20.7874 69.8834 74.4277 -217.338 PRESSAVG: 3712000 13.4168 -42.5541 -16.9752 -42.5541 15.2957 -7.19953 -16.9751 -7.19955 -11.2466 GPRESSAVG: 3712000 13.0592 -43.1576 -16.7248 -42.1062 15.4902 -7.20626 -17.046 -7.05033 -11.1459 TIMING: 3712000 CPU: 9716.38, 0.00257109/step Wall: 9716.38, 0.00257109/step, 4.49084 hours remaining, 209.683594 MB of memory in use. ENERGY: 3712000 610.3522 1753.5102 1700.7833 102.9629 -212156.9789 18018.6300 0.0000 0.0000 34358.9512 -155611.7890 297.9786 -189970.7402 -155520.0419 299.1079 -140.1114 -100.4322 562193.0719 5.8220 5.8012 LDB: ============= START OF LOAD BALANCING ============== 9720.3 LDB: ============== END OF LOAD BALANCING =============== 9720.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9720.31 LDB: ============= START OF LOAD BALANCING ============== 9720.57 LDB: Largest compute 5839 load 0.024135 is 20.2% of average load 0.119663 LDB: Average compute 0.001343 is 1.1% of average load 0.119663 LDB: TIME 9720.57 LOAD: AVG 0.119663 MAX 0.162251 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.242 MB LDB: TIME 9720.57 LOAD: AVG 0.119663 MAX 0.162251 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.445 MB LDB: TIME 9720.57 LOAD: AVG 0.119663 MAX 0.162251 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.445 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9720.57 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9720.58 PRESSURE: 3713000 -339.402 -162.149 -142.097 -162.149 154.073 -52.6309 -142.097 -52.6308 49.2442 GPRESSURE: 3713000 -263.224 -94.6369 -109.11 -133.319 158.1 -22.3845 -250.666 -90.08 68.4365 PRESSAVG: 3713000 5.33601 2.16266 -16.9545 2.16268 25.7373 36.2376 -16.9545 36.2376 -22.5106 GPRESSAVG: 3713000 5.37236 2.44963 -16.8691 1.70841 25.8671 36.0769 -16.9251 36.3414 -22.691 TIMING: 3713000 CPU: 9718.97, 0.00258539/step Wall: 9718.97, 0.00258539/step, 4.5151 hours remaining, 206.222656 MB of memory in use. ENERGY: 3713000 572.8972 1764.8846 1718.4930 110.5850 -212189.5761 18195.9667 0.0000 0.0000 34628.0240 -155198.7256 300.3122 -189826.7495 -155109.0919 299.1201 -45.3617 -12.2292 561734.1985 2.8542 2.8495 PRESSURE: 3714000 82.8651 -135.485 -14.829 -135.485 -82.4965 -69.697 -14.8295 -69.6969 32.1257 GPRESSURE: 3714000 83.0622 -117.828 23.5716 -138.997 -29.0893 -75.1031 16.6937 46.7476 78.3783 PRESSAVG: 3714000 8.94176 -5.42752 17.9303 -5.42756 33.5881 7.36695 17.9303 7.36696 -31.0282 GPRESSAVG: 3714000 9.09947 -5.65858 17.9455 -5.09247 33.3293 7.85148 18.1078 7.57693 -30.854 TIMING: 3714000 CPU: 9721.54, 0.0025702/step Wall: 9721.54, 0.0025702/step, 4.48786 hours remaining, 206.238281 MB of memory in use. ENERGY: 3714000 588.9935 1726.3199 1738.2183 102.0461 -212219.6889 18301.5622 0.0000 0.0000 34399.9209 -155362.6280 298.3340 -189762.5489 -155272.1417 299.9526 10.8314 44.1171 562547.6166 3.8339 3.8583 PRESSURE: 3715000 -59.0338 -120.598 5.81784 -120.599 -215.116 14.1813 5.81689 14.1797 -27.254 GPRESSURE: 3715000 -57.9595 -112.739 79.9834 -60.2716 -206.061 38.59 -89.2812 45.898 62.5799 PRESSAVG: 3715000 8.48113 -8.74385 10.436 -8.74384 -29.7273 -9.87972 10.436 -9.8797 22.5165 GPRESSAVG: 3715000 8.26285 -8.88428 10.141 -9.0284 -29.4222 -10.8114 10.5046 -9.78654 22.5302 TIMING: 3715000 CPU: 9724.11, 0.00257576/step Wall: 9724.11, 0.00257576/step, 4.49684 hours remaining, 206.257812 MB of memory in use. ENERGY: 3715000 586.6282 1780.9468 1698.7365 103.6677 -212103.1421 18128.2641 0.0000 0.0000 34609.9434 -155194.9556 300.1554 -189804.8990 -155105.8117 299.4209 -100.4679 -67.1469 562159.7847 0.4234 0.4569 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3715000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3715000 WRITING COORDINATES TO RESTART FILE AT STEP 3715000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3715000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3716000 27.2405 -167.51 22.1856 -167.511 -107.403 -40.2601 22.1852 -40.2601 90.5637 GPRESSURE: 3716000 85.9412 -246.798 37.0002 -112.798 -82.7328 20.1403 52.7655 12.2859 93.5879 PRESSAVG: 3716000 -9.88032 -12.707 21.1175 -12.707 -6.42055 -10.424 21.1175 -10.424 1.05331 GPRESSAVG: 3716000 -9.75361 -12.4165 20.9476 -12.4921 -6.38599 -9.95045 21.1659 -10.4387 1.07666 TIMING: 3716000 CPU: 9726.81, 0.00270107/step Wall: 9726.81, 0.00270107/step, 4.71487 hours remaining, 206.257812 MB of memory in use. ENERGY: 3716000 582.4702 1797.8224 1716.6940 107.1695 -212100.0565 18191.2474 0.0000 0.0000 34496.9318 -155207.7212 299.1753 -189704.6530 -155113.7149 299.4194 3.4672 32.2654 563419.0327 -5.0825 -5.0210 LDB: ============= START OF LOAD BALANCING ============== 9730.74 LDB: ============== END OF LOAD BALANCING =============== 9730.74 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9730.74 LDB: ============= START OF LOAD BALANCING ============== 9731 LDB: Largest compute 5840 load 0.023325 is 19.5% of average load 0.119671 LDB: Average compute 0.001343 is 1.1% of average load 0.119671 LDB: TIME 9731 LOAD: AVG 0.119671 MAX 0.160864 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.668 MB LDB: TIME 9731 LOAD: AVG 0.119671 MAX 0.160864 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.738 MB LDB: TIME 9731 LOAD: AVG 0.119671 MAX 0.160864 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.738 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9731 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9731.01 PRESSURE: 3717000 -234.376 -37.7813 180.148 -37.7806 -159.707 -89.465 180.147 -89.4649 -214.799 GPRESSURE: 3717000 -252.689 -36.2795 235.359 -28.6609 -106.446 -132.066 99.1835 -113.363 -152.607 PRESSAVG: 3717000 30.8745 -24.9477 -26.8376 -24.9477 14.2168 -43.7965 -26.8376 -43.7965 -19.9081 GPRESSAVG: 3717000 30.8537 -25.6255 -26.7501 -24.7011 14.4346 -43.833 -26.9981 -43.961 -19.8256 TIMING: 3717000 CPU: 9729.4, 0.00259036/step Wall: 9729.4, 0.00259036/step, 4.52089 hours remaining, 206.199219 MB of memory in use. ENERGY: 3717000 647.8764 1752.0885 1771.6285 101.4840 -212241.4863 17992.2925 0.0000 0.0000 34630.0025 -155346.1139 300.3293 -189976.1164 -155245.9868 300.1742 -202.9606 -170.5810 560822.4422 8.3944 8.4876 PRESSURE: 3718000 130.052 -157.224 70.2849 -157.223 -141.946 4.32383 70.2835 4.32398 187.434 GPRESSURE: 3718000 121.683 -165.782 75.6803 -113.338 -72.9539 3.69411 34.2251 42.1515 221.925 PRESSAVG: 3718000 -6.88065 -13.3462 10.2903 -13.3462 4.05789 13.4453 10.2903 13.4452 21.9134 GPRESSAVG: 3718000 -6.87735 -13.2621 10.5895 -13.5847 4.36692 13.6051 10.3795 13.6704 21.6532 TIMING: 3718000 CPU: 9731.98, 0.00257868/step Wall: 9731.98, 0.00257868/step, 4.49981 hours remaining, 206.402344 MB of memory in use. ENERGY: 3718000 601.9324 1738.8867 1701.1890 103.9095 -212564.9962 18287.2201 0.0000 0.0000 34562.7402 -155569.1182 299.7460 -190131.8584 -155473.6568 299.2300 58.5133 90.2179 559699.2585 6.3635 6.3809 PRESSURE: 3719000 -116.994 108.608 64.8352 108.608 -192.352 -120.108 64.8369 -120.108 -76.6933 GPRESSURE: 3719000 -78.4543 76.5244 -73.5304 121.401 -151.871 -147.697 130.835 -198.734 -52.4914 PRESSAVG: 3719000 40.0935 -3.79842 23.7929 -3.79844 -1.03173 0.741702 23.7929 0.741658 -18.6213 GPRESSAVG: 3719000 40.0055 -3.48357 23.6155 -4.17087 -1.29456 0.781938 23.9184 0.506583 -18.2398 TIMING: 3719000 CPU: 9734.55, 0.00257214/step Wall: 9734.55, 0.00257214/step, 4.48768 hours remaining, 206.402344 MB of memory in use. ENERGY: 3719000 617.4516 1768.8267 1712.6629 99.6411 -212081.3909 18062.7198 0.0000 0.0000 34284.5175 -155535.5714 297.3331 -189820.0888 -155449.1455 298.5753 -128.6797 -94.2723 561092.9339 6.8135 6.8237 PRESSURE: 3720000 -186.237 133.423 114.515 133.423 -134.556 43.4313 114.514 43.4312 -144.821 GPRESSURE: 3720000 -129.835 83.4939 138.332 166.099 -131.003 102.145 42.1896 11.6276 -109.839 PRESSAVG: 3720000 8.67745 13.5569 -2.73371 13.5569 11.7847 -8.75734 -2.73366 -8.75733 -28.2212 GPRESSAVG: 3720000 8.42385 13.7527 -2.78265 13.6894 11.9181 -8.45418 -2.46492 -9.01868 -28.1964 TIMING: 3720000 CPU: 9737.12, 0.00256585/step Wall: 9737.12, 0.00256585/step, 4.47597 hours remaining, 206.402344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3720000 614.9185 1813.8505 1722.5712 114.5516 -212477.3763 18200.5048 0.0000 0.0000 34295.3021 -155715.6775 297.4266 -190010.9796 -155620.0475 298.0762 -155.2046 -123.5589 562752.6278 -2.5864 -2.6181 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3720000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3720000 WRITING COORDINATES TO RESTART FILE AT STEP 3720000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3720000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 9741.07 LDB: ============== END OF LOAD BALANCING =============== 9741.07 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9741.08 LDB: ============= START OF LOAD BALANCING ============== 9741.33 LDB: Largest compute 5839 load 0.024881 is 20.8% of average load 0.119659 LDB: Average compute 0.001349 is 1.1% of average load 0.119659 LDB: TIME 9741.33 LOAD: AVG 0.119659 MAX 0.161505 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.383 MB LDB: TIME 9741.34 LOAD: AVG 0.119659 MAX 0.161505 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.453 MB LDB: TIME 9741.34 LOAD: AVG 0.119659 MAX 0.161505 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.453 MB LDB: ============== END OF LOAD BALANCING =============== 9741.34 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9741.34 PRESSURE: 3721000 -191.733 101.343 -51.9759 101.344 -57.562 -98.9965 -51.9762 -98.9952 -218.596 GPRESSURE: 3721000 -133.122 124.428 -116.696 69.1139 -66.7979 -88.0554 4.51283 -55.9747 -163.463 PRESSAVG: 3721000 28.4429 12.9781 -1.73781 12.978 -40.7521 -10.5842 -1.73781 -10.5842 14.3891 GPRESSAVG: 3721000 28.3644 12.2899 -1.63972 12.7986 -40.5502 -10.8358 -2.05741 -10.1939 14.0976 TIMING: 3721000 CPU: 9739.73, 0.002612/step Wall: 9739.73, 0.002612/step, 4.55576 hours remaining, 209.804688 MB of memory in use. ENERGY: 3721000 645.7756 1821.7921 1707.4476 101.6187 -212453.3355 18049.9501 0.0000 0.0000 34661.3978 -155465.3536 300.6016 -190126.7515 -155364.0606 298.5907 -155.9634 -121.1276 560185.2931 0.6933 0.6373 PRESSURE: 3722000 -34.4885 45.3561 73.576 45.3558 -189.896 58.9687 73.5755 58.9674 -85.1647 GPRESSURE: 3722000 17.5503 102.488 97.5098 -37.9575 -136.709 -12.3661 29.2754 67.0058 -89.8321 PRESSAVG: 3722000 -30.2615 -17.386 -3.38648 -17.3861 3.39429 -10.6008 -3.38648 -10.6008 20.1997 GPRESSAVG: 3722000 -30.0641 -17.1508 -3.07132 -17.1735 2.96153 -10.4615 -3.65661 -10.6716 20.1252 TIMING: 3722000 CPU: 9742.3, 0.00256715/step Wall: 9742.3, 0.00256715/step, 4.47682 hours remaining, 210.007812 MB of memory in use. ENERGY: 3722000 567.0741 1778.3802 1705.2979 104.3958 -212156.1171 18151.9955 0.0000 0.0000 34360.4618 -155488.5117 297.9917 -189848.9735 -155390.3354 298.7341 -103.1830 -69.6636 562294.6477 -2.2225 -2.3258 PRESSURE: 3723000 -153.225 141.348 61.4964 141.347 -174.402 60.4946 61.4962 60.4947 36.3415 GPRESSURE: 3723000 -80.5654 119.39 96.2319 131.672 -138.827 105.857 29.3721 49.9371 25.2563 PRESSAVG: 3723000 8.67402 -46.1002 -14.8784 -46.1002 9.22241 -13.6647 -14.8784 -13.6647 -9.55991 GPRESSAVG: 3723000 8.65473 -45.8341 -14.7276 -46.1996 9.31909 -13.9535 -14.9544 -13.8945 -9.63345 TIMING: 3723000 CPU: 9744.87, 0.00256906/step Wall: 9744.87, 0.00256906/step, 4.47943 hours remaining, 210.007812 MB of memory in use. ENERGY: 3723000 612.6644 1811.5076 1692.8010 113.7597 -212877.2251 18301.4752 0.0000 0.0000 34477.2952 -155867.7220 299.0050 -190345.0172 -155777.9198 298.1959 -97.0952 -64.7121 560720.8827 2.7788 2.7801 PRESSURE: 3724000 -68.5119 166.124 39.3728 166.124 250.904 18.9574 39.3738 18.9579 214.521 GPRESSURE: 3724000 19.5768 152.203 52.8859 146.743 264.148 10.012 18.8068 -57.5473 215.331 PRESSAVG: 3724000 -21.2989 47.0014 30.1237 47.0013 -7.17497 -36.8698 30.1236 -36.8698 25.9083 GPRESSAVG: 3724000 -21.3902 46.7483 30.0435 47.0414 -7.48705 -36.934 30.0099 -36.5599 26.1741 TIMING: 3724000 CPU: 9747.44, 0.00257505/step Wall: 9747.44, 0.00257505/step, 4.48917 hours remaining, 210.019531 MB of memory in use. ENERGY: 3724000 591.8161 1799.3878 1688.1340 102.5168 -212979.9884 18636.7653 0.0000 0.0000 34224.8319 -155936.5364 296.8155 -190161.3683 -155845.4902 297.6741 132.3043 166.3521 560768.9657 -0.8552 -0.9011 LDB: ============= START OF LOAD BALANCING ============== 9751.37 LDB: ============== END OF LOAD BALANCING =============== 9751.37 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9751.37 LDB: ============= START OF LOAD BALANCING ============== 9751.63 LDB: Largest compute 5839 load 0.024124 is 20.2% of average load 0.119656 LDB: Average compute 0.001351 is 1.1% of average load 0.119656 LDB: TIME 9751.63 LOAD: AVG 0.119656 MAX 0.160578 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.02 MB LDB: TIME 9751.63 LOAD: AVG 0.119656 MAX 0.160578 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.02 MB LDB: TIME 9751.63 LOAD: AVG 0.119656 MAX 0.160578 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.02 MB LDB: ============== END OF LOAD BALANCING =============== 9751.63 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9751.64 PRESSURE: 3725000 -264.169 178.615 20.7223 178.617 -46.1253 -128.78 20.7232 -128.779 -62.7699 GPRESSURE: 3725000 -263.078 236.75 107.76 95.9776 18.1557 -77.9214 -9.6885 -169.767 -30.1148 PRESSAVG: 3725000 1.2399 2.28103 -26.4094 2.28103 1.46588 13.295 -26.4094 13.295 1.69984 GPRESSAVG: 3725000 1.40757 2.42203 -27.0562 2.24878 1.56293 13.5195 -25.9418 12.8295 1.3057 TIMING: 3725000 CPU: 9750.03, 0.00258829/step Wall: 9750.03, 0.00258829/step, 4.51153 hours remaining, 208.285156 MB of memory in use. ENERGY: 3725000 611.9716 1807.8421 1721.2259 105.0890 -212051.9504 17959.7739 0.0000 0.0000 34384.7127 -155461.3351 298.2021 -189846.0478 -155366.8807 298.4332 -124.3545 -91.6791 562922.3063 1.4685 1.4254 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3725000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3725000 WRITING COORDINATES TO RESTART FILE AT STEP 3725000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3725000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3726000 -169.312 83.5266 -94.8203 83.5263 -120.453 15.6716 -94.8208 15.6703 -274.809 GPRESSURE: 3726000 -174.123 64.369 -45.3845 167.073 -53.6142 3.0595 31.7756 100.612 -245.296 PRESSAVG: 3726000 -13.2589 -14.5044 -24.1139 -14.5044 -6.47935 -11.3678 -24.1138 -11.3678 9.80753 GPRESSAVG: 3726000 -13.3698 -14.4357 -23.8189 -14.6718 -6.47173 -11.1295 -24.3914 -11.1953 9.96531 TIMING: 3726000 CPU: 9753.51, 0.0034809/step Wall: 9753.51, 0.0034809/step, 6.06644 hours remaining, 208.332031 MB of memory in use. ENERGY: 3726000 597.0370 1736.6192 1710.6381 100.4812 -212354.9093 18150.1246 0.0000 0.0000 34618.1962 -155441.8130 300.2270 -190060.0092 -155348.0559 298.9650 -188.1913 -157.6778 561109.5209 -3.3102 -3.2921 PRESSURE: 3727000 -93.1576 -35.2636 19.857 -35.2628 -263.865 6.52277 19.8568 6.52134 301.284 GPRESSURE: 3727000 -100.371 -46.8543 20.0255 27.1146 -182.311 34.2536 -2.2881 -86.9037 325.339 PRESSAVG: 3727000 -15.6778 -16.4498 -3.1879 -16.4498 -38.8004 6.55422 -3.18793 6.55418 49.8443 GPRESSAVG: 3727000 -15.8824 -16.2792 -3.1057 -16.6518 -38.4782 6.31732 -3.62374 6.12141 49.6934 TIMING: 3727000 CPU: 9756.08, 0.00256579/step Wall: 9756.08, 0.00256579/step, 4.47088 hours remaining, 208.332031 MB of memory in use. ENERGY: 3727000 618.5691 1804.1773 1706.0651 113.7897 -212343.4805 18179.3425 0.0000 0.0000 34563.3696 -155358.1672 299.7515 -189921.5368 -155264.1913 298.6531 -18.5794 14.2189 561809.2622 -1.5446 -1.5558 PRESSURE: 3728000 220.281 -33.9696 -42.6543 -33.9701 23.2899 27.0213 -42.6545 27.0202 26.1158 GPRESSURE: 3728000 255.142 39.6026 -42.1665 -65.0597 87.2848 -8.59097 -0.695256 50.0017 25.9362 PRESSAVG: 3728000 -11.4098 -4.80194 -12.5384 -4.8019 -7.11374 -18.2345 -12.5384 -18.2346 22.2809 GPRESSAVG: 3728000 -11.245 -5.05171 -13.246 -4.82311 -7.18245 -18.2129 -11.4309 -18.2442 22.2068 TIMING: 3728000 CPU: 9758.65, 0.00256885/step Wall: 9758.65, 0.00256885/step, 4.47551 hours remaining, 208.535156 MB of memory in use. ENERGY: 3728000 611.0055 1796.2343 1727.4868 104.0819 -212519.0582 18433.4852 0.0000 0.0000 34606.4524 -155240.3122 300.1251 -189846.7645 -155150.0580 299.8827 89.8957 122.7877 561290.2616 1.2524 1.2598 LDB: ============= START OF LOAD BALANCING ============== 9762.57 LDB: ============== END OF LOAD BALANCING =============== 9762.57 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9762.57 LDB: ============= START OF LOAD BALANCING ============== 9762.83 LDB: Largest compute 5839 load 0.025270 is 21.1% of average load 0.119621 LDB: Average compute 0.001353 is 1.1% of average load 0.119621 LDB: TIME 9762.83 LOAD: AVG 0.119621 MAX 0.160142 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.676 MB LDB: TIME 9762.83 LOAD: AVG 0.119621 MAX 0.160142 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.793 MB LDB: TIME 9762.83 LOAD: AVG 0.119621 MAX 0.160142 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.793 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9762.83 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9762.84 PRESSURE: 3729000 -216.857 21.4141 96.4917 21.4133 -121.554 -92.6581 96.491 -92.6581 160.752 GPRESSURE: 3729000 -228.959 -42.1707 171.922 96.5748 -51.3357 -11.8353 70.0991 -142.028 213.79 PRESSAVG: 3729000 -19.2446 25.0986 -21.0514 25.0987 -8.92563 -24.5195 -21.0514 -24.5195 31.0737 GPRESSAVG: 3729000 -19.0435 25.0473 -20.1581 25.1332 -9.14139 -24.7172 -22.1369 -24.5048 31.1354 TIMING: 3729000 CPU: 9761.23, 0.00258408/step Wall: 9761.23, 0.00258408/step, 4.50133 hours remaining, 206.839844 MB of memory in use. ENERGY: 3729000 618.9548 1774.4471 1713.6849 93.6063 -212270.2015 18101.3976 0.0000 0.0000 34636.9040 -155331.2069 300.3892 -189968.1109 -155239.5846 299.3301 -59.2196 -22.1679 560547.1634 0.9678 0.9835 PRESSURE: 3730000 -230.921 -65.3495 83.9645 -65.3492 -111.408 184.265 83.9642 184.263 70.1237 GPRESSURE: 3730000 -216.694 -20.3963 141.717 -47.5383 -48.4278 205.049 137.326 218.204 90.6308 PRESSAVG: 3730000 -26.6117 14.3651 1.56984 14.365 13.4523 4.87588 1.56981 4.8759 10.632 GPRESSAVG: 3730000 -26.6307 14.4483 1.28942 14.3695 13.6566 4.93749 2.00892 4.53894 10.5159 TIMING: 3730000 CPU: 9763.8, 0.00257433/step Wall: 9763.8, 0.00257433/step, 4.48362 hours remaining, 207.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3730000 611.6081 1832.7578 1726.3073 113.1273 -212205.6182 18203.0962 0.0000 0.0000 34218.3659 -155500.3557 296.7594 -189718.7216 -155407.5992 299.1890 -90.7352 -58.1636 563015.9190 -0.8424 -0.8194 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3730000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3730000 WRITING COORDINATES TO RESTART FILE AT STEP 3730000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3730000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3731000 -138.271 20.2872 0.648501 20.2877 44.2655 -94.9925 0.64833 -94.9927 -94.4643 GPRESSURE: 3731000 -117.754 37.0984 -13.4694 46.5939 52.3125 -35.0561 -17.6334 -64.9017 -14.3057 PRESSAVG: 3731000 -10.5225 -4.44287 -3.77843 -4.4429 7.62033 5.23658 -3.77847 5.23661 13.3433 GPRESSAVG: 3731000 -10.3977 -4.23553 -4.02553 -4.66444 7.53771 4.8486 -3.70616 5.6539 13.3061 TIMING: 3731000 CPU: 9766.52, 0.00271102/step Wall: 9766.52, 0.00271102/step, 4.72095 hours remaining, 207.042969 MB of memory in use. ENERGY: 3731000 564.3370 1797.3168 1695.1791 84.6633 -212928.4302 18391.3088 0.0000 0.0000 34576.9087 -155818.7165 299.8689 -190395.6251 -155723.2350 298.1201 -62.8232 -26.5824 561918.8439 3.4804 3.4820 PRESSURE: 3732000 -155.521 -151.611 188.682 -151.61 106.495 -82.9371 188.683 -82.9373 -118.678 GPRESSURE: 3732000 -120.526 -109.28 227.176 -134.651 168.775 -150.216 155.106 -106.259 -114.54 PRESSAVG: 3732000 -28.5325 -2.89157 13.2021 -2.89159 31.7153 -17.9153 13.2021 -17.9153 -6.32529 GPRESSAVG: 3732000 -28.3938 -3.2339 13.1497 -2.31118 31.8723 -17.9896 13.2584 -17.8212 -6.30324 TIMING: 3732000 CPU: 9769.09, 0.00257307/step Wall: 9769.09, 0.00257307/step, 4.47999 hours remaining, 207.042969 MB of memory in use. ENERGY: 3732000 634.2415 1777.2491 1710.9791 100.9029 -212839.1264 18588.9466 0.0000 0.0000 34598.7032 -155428.1041 300.0579 -190026.8072 -155337.4457 298.2188 -55.9010 -22.0968 563204.3060 -1.0475 -0.9416 LDB: ============= START OF LOAD BALANCING ============== 9773.01 LDB: ============== END OF LOAD BALANCING =============== 9773.01 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9773.01 LDB: ============= START OF LOAD BALANCING ============== 9773.27 LDB: Largest compute 5839 load 0.024624 is 20.6% of average load 0.119677 LDB: Average compute 0.001349 is 1.1% of average load 0.119677 LDB: TIME 9773.28 LOAD: AVG 0.119677 MAX 0.164077 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.688 MB LDB: TIME 9773.28 LOAD: AVG 0.119677 MAX 0.164077 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.875 MB LDB: TIME 9773.28 LOAD: AVG 0.119677 MAX 0.164077 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.875 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9773.28 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9773.28 PRESSURE: 3733000 -378.765 3.32844 99.1797 3.32738 -57.9335 153.47 99.1796 153.468 -0.0415616 GPRESSURE: 3733000 -353.834 55.2565 123.64 -69.0502 -28.2107 168.392 119.593 198.818 31.1083 PRESSAVG: 3733000 8.35608 -1.77154 22.4885 -1.7715 3.44347 7.68005 22.4885 7.68013 -2.43535 GPRESSAVG: 3733000 8.48189 -1.66034 22.5679 -2.01431 3.4054 7.85505 21.9701 7.48537 -2.43192 TIMING: 3733000 CPU: 9771.67, 0.00258523/step Wall: 9771.67, 0.00258523/step, 4.50046 hours remaining, 206.937500 MB of memory in use. ENERGY: 3733000 575.6606 1805.0538 1692.0945 104.0490 -211668.5082 17936.6135 0.0000 0.0000 34302.4523 -155252.5846 297.4887 -189555.0369 -155161.7769 299.4299 -145.5800 -116.9789 564092.8791 3.1214 3.1518 PRESSURE: 3734000 -73.1048 -38.9343 -125.871 -38.934 -169.072 -36.7567 -125.872 -36.7558 -213.235 GPRESSURE: 3734000 -61.3067 11.0631 -159.408 -82.3783 -126.996 -41.9574 -185.364 -87.8053 -168.87 PRESSAVG: 3734000 2.17332 21.4006 -18.1698 21.4006 5.74191 -12.0376 -18.1698 -12.0375 -8.96085 GPRESSAVG: 3734000 2.15911 21.3785 -18.4847 20.9562 5.60136 -12.11 -17.759 -12.23 -8.7198 TIMING: 3734000 CPU: 9774.25, 0.00257349/step Wall: 9774.25, 0.00257349/step, 4.47931 hours remaining, 207.136719 MB of memory in use. ENERGY: 3734000 584.0847 1854.0729 1715.7977 97.9441 -211902.0346 17914.4568 0.0000 0.0000 34364.2488 -155371.4296 298.0246 -189735.6784 -155279.2269 299.2407 -151.8038 -119.0575 562536.2962 -0.3485 -0.3198 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3735000 WRITING COORDINATES TO RESTART FILE AT STEP 3735000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3735000 -139.35 99.5863 -1.08232 99.5863 359.213 71.1255 -1.08105 71.1275 117.947 GPRESSURE: 3735000 -63.2277 52.3208 12.9627 97.1891 357.085 16.5445 -32.506 60.3894 124.746 PRESSAVG: 3735000 19.7347 -4.58223 -16.0523 -4.58222 -44.3859 9.07528 -16.0523 9.07528 36.5489 GPRESSAVG: 3735000 19.8094 -4.75761 -16.0991 -4.13349 -44.4394 9.22828 -15.7234 9.00926 36.4882 TIMING: 3735000 CPU: 9776.88, 0.00263284/step Wall: 9776.88, 0.00263284/step, 4.58187 hours remaining, 207.339844 MB of memory in use. ENERGY: 3735000 562.9190 1850.9595 1732.2252 95.9047 -212116.2647 18288.8096 0.0000 0.0000 34405.6006 -155179.8460 298.3832 -189585.4466 -155081.0966 299.3295 112.6036 139.5344 561753.9558 3.9659 3.9527 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3735000 WRITING VELOCITIES TO RESTART FILE AT STEP 3735000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3736000 64.3094 14.7351 -40.8077 14.737 -47.7562 -38.6441 -40.8064 -38.6445 87.0929 GPRESSURE: 3736000 92.9785 -20.0578 -69.7096 8.30015 9.83823 -8.06845 -85.462 -51.7933 98.8067 PRESSAVG: 3736000 -29.0878 4.34087 0.464703 4.34088 18.7258 -3.04386 0.464687 -3.04384 24.2703 GPRESSAVG: 3736000 -29.1131 4.56985 0.23672 3.81956 18.8713 -3.04314 0.542661 -3.14331 24.0738 TIMING: 3736000 CPU: 9779.46, 0.00257787/step Wall: 9779.46, 0.00257787/step, 4.48549 hours remaining, 207.339844 MB of memory in use. ENERGY: 3736000 594.6711 1775.5833 1729.9795 97.5345 -212085.9016 18352.2812 0.0000 0.0000 34451.9236 -155083.9284 298.7849 -189535.8520 -154992.4862 300.1073 34.5487 67.2078 562030.4277 4.6361 4.6107 LDB: ============= START OF LOAD BALANCING ============== 9783.38 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 9783.38 LDB: =============== DONE WITH MIGRATION ================ 9783.38 LDB: ============= START OF LOAD BALANCING ============== 9783.64 LDB: Largest compute 5839 load 0.024400 is 20.4% of average load 0.119609 LDB: Average compute 0.001349 is 1.1% of average load 0.119609 LDB: TIME 9783.65 LOAD: AVG 0.119609 MAX 0.162376 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.152 MB LDB: TIME 9783.65 LOAD: AVG 0.119609 MAX 0.162376 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.23 MB LDB: TIME 9783.65 LOAD: AVG 0.119609 MAX 0.162376 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.23 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9783.65 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9783.65 PRESSURE: 3737000 375.952 -33.4727 -45.5509 -33.4723 74.468 -148.988 -45.5513 -148.987 222.726 GPRESSURE: 3737000 448.035 -73.7601 -37.2382 -27.8081 100.475 -53.5723 27.0315 -157.338 219.65 PRESSAVG: 3737000 20.9131 -4.94841 -15.9829 -4.94837 -21.2824 -21.0256 -15.9829 -21.0256 8.20109 GPRESSAVG: 3737000 21.0005 -4.84437 -15.3352 -4.67879 -21.3586 -21.0362 -15.8627 -20.5725 8.25308 TIMING: 3737000 CPU: 9782.05, 0.00258965/step Wall: 9782.05, 0.00258965/step, 4.50527 hours remaining, 206.878906 MB of memory in use. ENERGY: 3737000 563.4698 1782.5602 1735.3321 102.8590 -212522.6284 18620.8602 0.0000 0.0000 34467.4480 -155250.0990 298.9196 -189717.5470 -155163.1057 299.7624 224.3820 256.0533 562103.3209 2.6106 2.6317 PRESSURE: 3738000 -174.785 34.5009 150.927 34.5011 -244.074 102.765 150.926 102.765 60.1312 GPRESSURE: 3738000 -137.706 68.4438 135.627 25.959 -227.508 130.966 66.7353 33.3956 112.416 PRESSAVG: 3738000 5.52353 -16.789 -20.4827 -16.789 -38.8256 2.93865 -20.4827 2.93868 26.1331 GPRESSAVG: 3738000 5.32513 -16.8346 -20.7057 -16.732 -38.6538 2.51916 -20.7644 2.91811 26.15 TIMING: 3738000 CPU: 9784.62, 0.00257721/step Wall: 9784.62, 0.00257721/step, 4.48292 hours remaining, 206.949219 MB of memory in use. ENERGY: 3738000 608.8525 1763.7828 1720.1098 99.0148 -212104.6046 18093.7634 0.0000 0.0000 34403.8520 -155415.2293 298.3680 -189819.0813 -155320.3679 299.4808 -119.5761 -84.2658 563274.2852 -2.3896 -2.3929 PRESSURE: 3739000 -71.6457 215.661 118.067 215.662 -278.523 27.641 118.068 27.6408 -100.543 GPRESSURE: 3739000 -79.5309 254.378 80.5402 203.233 -264.581 26.0716 214.647 99.5579 -8.92416 PRESSAVG: 3739000 -7.02559 16.6635 -33.3207 16.6635 -16.1854 -9.96082 -33.3207 -9.96084 23.7291 GPRESSAVG: 3739000 -7.11061 16.7439 -33.1109 17.1674 -16.3588 -9.67422 -33.1749 -9.88328 23.9958 TIMING: 3739000 CPU: 9787.2, 0.00257492/step Wall: 9787.2, 0.00257492/step, 4.47822 hours remaining, 206.949219 MB of memory in use. ENERGY: 3739000 615.8427 1822.0900 1707.4637 102.8393 -211955.3607 18006.3372 0.0000 0.0000 34599.1452 -155101.6426 300.0617 -189700.7878 -155009.5554 299.7705 -150.2374 -117.6785 562410.1229 0.1727 0.1755 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3740000 WRITING COORDINATES TO RESTART FILE AT STEP 3740000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3740000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3740000 -102.853 27.2667 147.244 27.2669 -46.5492 -16.5854 147.243 -16.5866 -125.736 GPRESSURE: 3740000 -46.15 109.645 65.0339 35.8063 -95.9304 7.02462 100.527 11.547 -27.728 PRESSAVG: 3740000 -7.73631 16.1808 -16.559 16.1808 -9.86714 19.5373 -16.559 19.5372 -0.963701 GPRESSAVG: 3740000 -7.3989 15.9565 -16.3534 16.3527 -10.1969 19.322 -16.6966 19.068 -0.952054 TIMING: 3740000 CPU: 9791.2, 0.00399674/step Wall: 9791.2, 0.00399674/step, 6.94988 hours remaining, 206.949219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3740000 593.9430 1883.9233 1714.9251 89.2678 -212307.1269 18169.9412 0.0000 0.0000 34604.3719 -155250.7545 300.1071 -189855.1264 -155159.7567 299.6044 -91.7126 -56.6028 563787.3273 -6.1891 -6.1826 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3740000 LDB: ============= START OF LOAD BALANCING ============== 9795.13 LDB: ============== END OF LOAD BALANCING =============== 9795.13 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9795.13 LDB: ============= START OF LOAD BALANCING ============== 9795.39 LDB: Largest compute 5839 load 0.023385 is 19.5% of average load 0.119630 LDB: Average compute 0.001352 is 1.1% of average load 0.119630 LDB: TIME 9795.39 LOAD: AVG 0.11963 MAX 0.161643 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.188 MB LDB: TIME 9795.39 LOAD: AVG 0.11963 MAX 0.161643 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.391 MB LDB: TIME 9795.39 LOAD: AVG 0.11963 MAX 0.161643 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.391 MB LDB: ============== END OF LOAD BALANCING =============== 9795.39 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9795.4 PRESSURE: 3741000 328.883 76.8052 -128.772 76.8053 -32.4896 6.4247 -128.772 6.42484 30.3198 GPRESSURE: 3741000 391.094 37.7353 -102.159 117.828 -0.563562 -96.6801 -103.424 87.5946 32.0371 PRESSAVG: 3741000 -5.11825 29.0216 25.9217 29.0217 -2.00831 15.1017 25.9217 15.1017 -11.317 GPRESSAVG: 3741000 -4.88783 28.9412 25.8339 28.7638 -2.03139 15.1312 25.7401 15.4541 -11.4848 TIMING: 3741000 CPU: 9793.79, 0.00258842/step Wall: 9793.79, 0.00258842/step, 4.50025 hours remaining, 209.320312 MB of memory in use. ENERGY: 3741000 622.0428 1801.3287 1755.6387 103.2841 -212607.2794 18395.9215 0.0000 0.0000 34696.1443 -155232.9194 300.9030 -189929.0637 -155136.6957 299.8264 108.9045 140.8557 558999.1146 -6.1479 -6.1347 PRESSURE: 3742000 72.7071 -95.0688 -24.9589 -95.0684 -76.2818 21.922 -24.9588 21.923 56.5484 GPRESSURE: 3742000 143.829 -45.1282 -59.9959 -59.2114 -83.125 -37.5493 14.5889 46.2286 100.087 PRESSAVG: 3742000 24.8517 2.7555 -3.96966 2.7555 -11.4799 -6.42993 -3.96966 -6.4299 -27.6944 GPRESSAVG: 3742000 24.5513 2.69167 -3.84325 3.27918 -11.3756 -6.20877 -3.47996 -6.42494 -27.4799 TIMING: 3742000 CPU: 9796.36, 0.00257315/step Wall: 9796.36, 0.00257315/step, 4.473 hours remaining, 209.558594 MB of memory in use. ENERGY: 3742000 599.6111 1848.6527 1710.2359 100.1162 -212307.2024 18354.8116 0.0000 0.0000 34518.3996 -155175.3753 299.3615 -189693.7749 -155082.6970 300.2714 17.6579 53.5971 561202.7664 -4.7742 -4.7681 PRESSURE: 3743000 -16.1885 -67.0073 52.541 -67.0072 -171.792 -115.484 52.5403 -115.483 -139.721 GPRESSURE: 3743000 -55.0875 -54.1248 32.1441 -27.2472 -82.316 -219.276 95.3657 -53.7829 -91.415 PRESSAVG: 3743000 10.7418 -16.2591 17.8762 -16.2591 2.74421 -33.5802 17.8762 -33.5802 -14.3974 GPRESSAVG: 3743000 10.8154 -16.0815 17.2786 -16.4109 2.51236 -33.7482 18.1194 -33.3842 -14.4335 TIMING: 3743000 CPU: 9798.92, 0.00256547/step Wall: 9798.92, 0.00256547/step, 4.45892 hours remaining, 209.558594 MB of memory in use. ENERGY: 3743000 631.7838 1823.3915 1724.6909 99.7514 -212134.0306 18193.6500 0.0000 0.0000 34356.8546 -155303.9084 297.9605 -189660.7631 -155211.7566 299.8386 -109.2340 -76.2728 561833.0731 -0.3038 -0.3686 PRESSURE: 3744000 -153.037 -1.03284 -34.8059 -1.03208 -142.875 37.6329 -34.8053 37.6331 -29.2619 GPRESSURE: 3744000 -125.66 15.9802 -38.9673 31.9301 -87.4522 -74.2102 -19.0673 135.079 -4.81244 PRESSAVG: 3744000 -32.4923 2.75832 18.5382 2.75828 -8.73699 -8.23399 18.5382 -8.23399 23.2676 GPRESSAVG: 3744000 -32.6723 2.88472 18.5749 2.47298 -8.6689 -8.27604 18.3223 -8.05618 23.2613 TIMING: 3744000 CPU: 9801.5, 0.00257364/step Wall: 9801.5, 0.00257364/step, 4.47241 hours remaining, 209.558594 MB of memory in use. ENERGY: 3744000 592.0834 1801.5606 1735.9243 113.9977 -212492.6418 18161.9702 0.0000 0.0000 34605.4528 -155481.6527 300.1164 -190087.1056 -155378.1142 298.9127 -108.3914 -72.6417 561664.0852 -5.9872 -6.0266 LDB: ============= START OF LOAD BALANCING ============== 9805.42 LDB: ============== END OF LOAD BALANCING =============== 9805.42 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9805.42 LDB: ============= START OF LOAD BALANCING ============== 9805.68 LDB: Largest compute 5839 load 0.021947 is 18.3% of average load 0.119644 LDB: Average compute 0.001343 is 1.1% of average load 0.119644 LDB: TIME 9805.69 LOAD: AVG 0.119644 MAX 0.163144 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.574 MB LDB: TIME 9805.69 LOAD: AVG 0.119644 MAX 0.163144 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.578 MB LDB: TIME 9805.69 LOAD: AVG 0.119644 MAX 0.163144 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.578 MB LDB: ============== END OF LOAD BALANCING =============== 9805.69 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9805.69 PRESSURE: 3745000 -198.141 16.3099 -60.8299 16.3112 -50.4658 23.1117 -60.8307 23.1119 -312.165 GPRESSURE: 3745000 -144.104 22.819 -18.8358 43.5656 -80.4183 36.1099 -102.952 10.939 -242.531 PRESSAVG: 3745000 -36.5036 3.46464 0.159001 3.46465 11.9911 -10.6879 0.159025 -10.688 39.48 GPRESSAVG: 3745000 -36.5678 3.14538 0.127997 3.66776 11.8795 -10.175 -0.0034744 -11.0535 39.6081 TIMING: 3745000 CPU: 9804.08, 0.00258604/step Wall: 9804.08, 0.00258604/step, 4.49324 hours remaining, 206.933594 MB of memory in use. ENERGY: 3745000 597.9420 1822.8491 1724.8822 101.3020 -212178.7681 18034.6925 0.0000 0.0000 34271.8727 -155625.2276 297.2235 -189897.1003 -155535.8581 297.9834 -186.9238 -155.6844 562592.0219 4.9892 4.9733 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3745000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3745000 WRITING COORDINATES TO RESTART FILE AT STEP 3745000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3745000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3746000 -75.9453 82.3646 135.766 82.3642 122.576 -112.466 135.766 -112.467 157.29 GPRESSURE: 3746000 -78.1246 86.3852 135.535 19.4518 206.542 -20.4106 29.2638 -214.791 168.562 PRESSAVG: 3746000 -24.666 -26.7751 26.1147 -26.7751 -1.29395 -10.289 26.1147 -10.2891 27.7944 GPRESSAVG: 3746000 -24.7399 -26.8193 26.6404 -26.8366 -1.1059 -10.5061 25.7606 -10.1081 27.6626 TIMING: 3746000 CPU: 9806.73, 0.00264351/step Wall: 9806.73, 0.00264351/step, 4.59237 hours remaining, 207.121094 MB of memory in use. ENERGY: 3746000 589.8918 1773.5578 1722.7109 101.7232 -212597.3382 18364.3847 0.0000 0.0000 34341.8713 -155703.1986 297.8305 -190045.0699 -155607.3369 297.7492 67.9735 98.9934 561099.2436 0.6115 0.6056 PRESSURE: 3747000 53.3842 -40.7959 -13.8082 -40.7979 -11.6418 51.8956 -13.809 51.8966 -100.8 GPRESSURE: 3747000 35.9572 -58.5097 28.8343 -6.34037 13.6183 -6.1623 -8.78084 65.6988 -6.14584 PRESSAVG: 3747000 13.1078 25.0162 14.7418 25.0162 18.8484 26.1973 14.7417 26.1972 -8.747 GPRESSAVG: 3747000 13.1251 24.6488 14.4368 25.2599 18.8853 25.9232 14.9045 26.5366 -8.64356 TIMING: 3747000 CPU: 9809.3, 0.00257233/step Wall: 9809.3, 0.00257233/step, 4.46799 hours remaining, 207.136719 MB of memory in use. ENERGY: 3747000 569.4164 1755.9768 1710.3508 109.2005 -212129.0293 18145.1963 0.0000 0.0000 34216.7989 -155622.0896 296.7458 -189838.8885 -155528.4683 298.2188 -19.6859 14.4766 561889.6149 7.7364 7.7890 PRESSURE: 3748000 56.407 40.3368 -34.5695 40.3371 220.662 39.1331 -34.5698 39.1342 104.184 GPRESSURE: 3748000 131.653 60.9828 -29.5572 17.2496 196.729 26.0638 70.7067 66.5042 151.729 PRESSAVG: 3748000 9.10358 -8.2436 15.0471 -8.2436 -19.8988 37.1479 15.0471 37.1479 6.39775 GPRESSAVG: 3748000 9.35945 -7.54592 15.1391 -8.40105 -20.0634 37.4769 15.2427 36.7157 6.48587 TIMING: 3748000 CPU: 9811.88, 0.00257752/step Wall: 9811.88, 0.00257752/step, 4.4763 hours remaining, 207.136719 MB of memory in use. ENERGY: 3748000 645.9071 1732.1899 1732.7787 103.7869 -212334.3281 18412.8462 0.0000 0.0000 34529.4927 -155177.3266 299.4577 -189706.8193 -155088.5253 298.9928 127.0843 160.0373 561675.6233 -1.4658 -1.4060 LDB: ============= START OF LOAD BALANCING ============== 9815.81 LDB: ============== END OF LOAD BALANCING =============== 9815.81 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9815.81 LDB: ============= START OF LOAD BALANCING ============== 9816.07 LDB: Largest compute 5840 load 0.023668 is 19.8% of average load 0.119743 LDB: Average compute 0.001345 is 1.1% of average load 0.119743 LDB: TIME 9816.07 LOAD: AVG 0.119743 MAX 0.161988 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.57 MB LDB: TIME 9816.07 LOAD: AVG 0.119743 MAX 0.161988 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.641 MB LDB: TIME 9816.07 LOAD: AVG 0.119743 MAX 0.161988 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.641 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9816.07 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9816.08 PRESSURE: 3749000 28.3287 -237.47 40.8514 -237.47 -383.913 94.2085 40.8504 94.209 65.6512 GPRESSURE: 3749000 114.063 -187.567 43.2046 -215.168 -387.974 99.945 -23.4488 28.7689 93.5912 PRESSAVG: 3749000 40.9385 -32.2247 18.3087 -32.2247 -36.8859 10.9302 18.3088 10.9301 7.15525 GPRESSAVG: 3749000 40.7874 -32.6759 17.9267 -32.1314 -37.023 10.6966 18.2358 11.4223 7.47781 TIMING: 3749000 CPU: 9814.47, 0.0025979/step Wall: 9814.47, 0.0025979/step, 4.51097 hours remaining, 209.042969 MB of memory in use. ENERGY: 3749000 592.6277 1830.1734 1721.7123 100.8305 -211807.8783 17992.2168 0.0000 0.0000 34498.4413 -155071.8762 299.1884 -189570.3175 -154978.4821 300.0749 -96.6444 -60.1067 562370.2409 3.7359 3.7474 PRESSURE: 3750000 -121.596 5.54066 -203.713 5.54066 -193.813 -204.094 -203.713 -204.094 -88.7095 GPRESSURE: 3750000 -92.3463 45.3693 -270.177 22.2831 -128.758 -238.484 -149.267 -72.9373 -85.9672 PRESSAVG: 3750000 41.3555 10.1622 26.5507 10.1622 -19.6526 20.0798 26.5507 20.0798 -13.1205 GPRESSAVG: 3750000 41.4469 10.2939 27.1603 9.99715 -19.5145 19.8982 26.3747 19.6908 -13.4402 TIMING: 3750000 CPU: 9817.05, 0.00257394/step Wall: 9817.05, 0.00257394/step, 4.46864 hours remaining, 209.246094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3750000 578.0571 1755.3027 1721.0608 107.5347 -212013.1752 17926.0202 0.0000 0.0000 34330.4847 -155594.7149 297.7318 -189925.1997 -155504.4689 299.0855 -134.7062 -102.3570 561808.3445 2.8608 2.8307 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3750000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3750000 WRITING COORDINATES TO RESTART FILE AT STEP 3750000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3750000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3751000 -62.1295 51.1851 71.8491 51.186 101.145 -12.4687 71.8482 -12.4693 132.68 GPRESSURE: 3751000 -58.3358 23.874 43.684 85.4188 149.749 56.1579 51.5815 -17.034 185.179 PRESSAVG: 3751000 7.64839 12.5617 7.08391 12.5616 4.85877 12.7016 7.08391 12.7016 -14.0383 GPRESSAVG: 3751000 7.6241 12.2699 6.72423 12.2312 4.93493 12.6616 7.42984 12.5734 -14.0552 TIMING: 3751000 CPU: 9820.5, 0.00344953/step Wall: 9820.5, 0.00344953/step, 5.98781 hours remaining, 209.402344 MB of memory in use. ENERGY: 3751000 589.7417 1752.4038 1737.5773 95.4568 -212813.2848 18406.2535 0.0000 0.0000 34708.1462 -155523.7056 301.0070 -190231.8518 -155433.7951 298.8140 57.2319 92.1976 560668.2336 -0.5104 -0.4987 PRESSURE: 3752000 -12.8177 -83.1959 109.093 -83.1958 56.1886 -121.631 109.094 -121.631 99.8025 GPRESSURE: 3752000 60.8779 -49.572 60.6278 -27.1808 61.3554 -42.5644 51.6631 -140.526 116.881 PRESSAVG: 3752000 -5.66995 10.9789 -1.0717 10.9788 -32.3421 -12.2723 -1.07167 -12.2723 36.4139 GPRESSAVG: 3752000 -5.53854 10.737 -1.14991 11.4354 -32.3387 -12.0607 -1.12403 -12.4349 36.2777 TIMING: 3752000 CPU: 9823.07, 0.00257512/step Wall: 9823.07, 0.00257512/step, 4.46927 hours remaining, 209.605469 MB of memory in use. ENERGY: 3752000 611.5596 1707.1679 1715.0208 106.5299 -212415.8936 18335.5888 0.0000 0.0000 34564.7000 -155375.3265 299.7630 -189940.0266 -155277.4653 298.7852 47.7245 79.7048 560909.6387 -0.5327 -0.5332 LDB: ============= START OF LOAD BALANCING ============== 9827 LDB: ============== END OF LOAD BALANCING =============== 9827 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9827 LDB: ============= START OF LOAD BALANCING ============== 9827.26 LDB: Largest compute 5840 load 0.022428 is 18.7% of average load 0.119630 LDB: Average compute 0.001344 is 1.1% of average load 0.119630 LDB: TIME 9827.26 LOAD: AVG 0.11963 MAX 0.16145 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.246 MB LDB: TIME 9827.26 LOAD: AVG 0.11963 MAX 0.16145 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.449 MB LDB: TIME 9827.26 LOAD: AVG 0.11963 MAX 0.16145 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.449 MB LDB: ============== END OF LOAD BALANCING =============== 9827.26 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9827.27 PRESSURE: 3753000 -100.831 -178.824 32.452 -178.825 27.5932 69.8713 32.4511 69.8728 -210.545 GPRESSURE: 3753000 -100.315 -260.484 42.3237 -189.189 74.0789 158.382 68.3455 34.0445 -141.5 PRESSAVG: 3753000 7.14523 9.11301 -5.92064 9.113 5.07516 -34.8023 -5.92062 -34.8023 -22.4051 GPRESSAVG: 3753000 7.10727 8.75187 -6.05829 9.44977 4.9467 -34.836 -6.0652 -34.3554 -22.1754 TIMING: 3753000 CPU: 9825.67, 0.00259256/step Wall: 9825.67, 0.00259256/step, 4.4988 hours remaining, 208.343750 MB of memory in use. ENERGY: 3753000 653.2105 1757.3872 1721.5006 97.5057 -212346.5197 18282.0453 0.0000 0.0000 34613.1174 -155221.7531 300.1829 -189834.8705 -155134.0121 299.6782 -94.5944 -55.9120 562351.7509 -3.3949 -3.3738 PRESSURE: 3754000 -27.6562 -150.638 180.754 -150.637 362.137 -68.4516 180.755 -68.4517 113.673 GPRESSURE: 3754000 -2.79141 -20.9715 145.201 -161.905 388.415 -141.74 246.136 -59.4787 158.297 PRESSAVG: 3754000 -19.5701 4.80909 9.94727 4.80904 43.1288 -25.6355 9.94728 -25.6354 -27.1551 GPRESSAVG: 3754000 -19.5179 5.23685 9.7796 4.44217 43.0619 -25.5607 9.95771 -25.9865 -27.2327 TIMING: 3754000 CPU: 9828.24, 0.00257776/step Wall: 9828.24, 0.00257776/step, 4.47241 hours remaining, 208.414062 MB of memory in use. ENERGY: 3754000 617.5785 1851.4265 1692.4109 97.2667 -212385.6980 18412.4327 0.0000 0.0000 34540.7424 -155173.8402 299.5552 -189714.5827 -155082.2909 300.2495 149.3846 181.3071 560916.8327 -1.1988 -1.2296 PRESSURE: 3755000 263.567 -82.9177 196.256 -82.9185 161.078 159.68 196.257 159.68 64.939 GPRESSURE: 3755000 341.052 -48.5995 148.375 -59.2431 180.078 178.356 200.41 149.006 77.3833 PRESSAVG: 3755000 -5.16307 -0.551628 2.50036 -0.551665 1.06426 -33.0634 2.50033 -33.0634 4.00176 GPRESSAVG: 3755000 -5.15556 -0.508417 2.8404 -0.254342 0.973415 -33.1042 2.3801 -33.0541 4.08549 TIMING: 3755000 CPU: 9830.82, 0.00257824/step Wall: 9830.82, 0.00257824/step, 4.47254 hours remaining, 208.414062 MB of memory in use. ENERGY: 3755000 574.7187 1811.0869 1737.4377 105.4214 -212704.1674 18448.5901 0.0000 0.0000 34472.2912 -155554.6214 298.9616 -190026.9127 -155463.4355 299.3390 163.1947 199.5043 561075.3376 -0.0323 -0.0322 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3755000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3755000 WRITING COORDINATES TO RESTART FILE AT STEP 3755000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3755000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3756000 -209.191 82.1181 34.2208 82.1178 89.0012 -26.9427 34.2224 -26.9405 -7.70522 GPRESSURE: 3756000 -164.777 140.095 20.7429 164.72 100.147 -70.5937 62.4165 -50.9441 23.769 PRESSAVG: 3756000 -5.73356 -20.2066 6.28114 -20.2066 -2.04852 2.56727 6.28114 2.5672 -11.0304 GPRESSAVG: 3756000 -5.83771 -20.2863 6.26787 -19.899 -1.75233 2.35933 6.85557 2.61523 -11.1037 TIMING: 3756000 CPU: 9833.62, 0.00280259/step Wall: 9833.62, 0.00280259/step, 4.86093 hours remaining, 208.539062 MB of memory in use. ENERGY: 3756000 599.8037 1744.2967 1742.9086 99.3794 -212307.5773 18402.6207 0.0000 0.0000 34531.4511 -155187.1171 299.4747 -189718.5682 -155088.9574 298.7772 -42.6316 -13.6203 563001.2387 -6.2708 -6.2313 LDB: ============= START OF LOAD BALANCING ============== 9837.56 LDB: ============== END OF LOAD BALANCING =============== 9837.56 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9837.56 LDB: ============= START OF LOAD BALANCING ============== 9837.82 LDB: Largest compute 5840 load 0.023218 is 19.4% of average load 0.119695 LDB: Average compute 0.001345 is 1.1% of average load 0.119695 LDB: TIME 9837.82 LOAD: AVG 0.119695 MAX 0.16418 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.48 MB LDB: TIME 9837.82 LOAD: AVG 0.119695 MAX 0.16418 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.48 MB LDB: TIME 9837.82 LOAD: AVG 0.119695 MAX 0.16418 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.48 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9837.82 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9837.83 PRESSURE: 3757000 -192.251 -149.244 80.3667 -149.244 -94.5282 160.872 80.3672 160.874 262.728 GPRESSURE: 3757000 -133.322 -78.4203 110.373 -160.288 -58.9071 218.129 13.1051 249.09 263.656 PRESSAVG: 3757000 20.8419 10.1072 -11.4939 10.1073 26.3681 17.3691 -11.4939 17.3692 -50.5688 GPRESSAVG: 3757000 20.7822 10.2419 -11.3222 10.2356 26.3887 17.7959 -12.0365 17.188 -50.458 TIMING: 3757000 CPU: 9836.23, 0.00260125/step Wall: 9836.23, 0.00260125/step, 4.51099 hours remaining, 207.167969 MB of memory in use. ENERGY: 3757000 615.6140 1757.5942 1720.8235 99.6870 -212546.6536 18188.2188 0.0000 0.0000 34522.3038 -155642.4123 299.3953 -190164.7161 -155551.3679 299.1390 -8.0170 23.8090 560457.7666 -1.1196 -1.0957 PRESSURE: 3758000 144.312 -61.0102 17.9377 -61.0112 24.8859 -45.8843 17.9365 -45.8847 269.109 GPRESSURE: 3758000 202.822 -46.3998 -16.9272 -1.63379 23.6529 -76.5275 -28.4609 -59.0629 317.35 PRESSAVG: 3758000 -32.3128 6.05081 -6.47389 6.05082 -16.6777 0.707019 -6.4739 0.707018 28.184 GPRESSAVG: 3758000 -32.2378 5.69735 -6.99376 5.87788 -16.535 0.274493 -6.2274 1.10828 28.3096 TIMING: 3758000 CPU: 9838.8, 0.00257749/step Wall: 9838.8, 0.00257749/step, 4.46908 hours remaining, 207.167969 MB of memory in use. ENERGY: 3758000 577.0702 1765.3291 1727.5187 110.6165 -212306.2310 18425.6322 0.0000 0.0000 34279.4766 -155420.5877 297.2894 -189700.0643 -155320.1273 298.8623 146.1024 181.2748 561830.6401 -6.9355 -6.8211 PRESSURE: 3759000 23.9627 143.259 -59.9366 143.26 -309.898 36.6466 -59.9355 36.6463 -244.946 GPRESSURE: 3759000 32.2151 143.62 -13.9886 108.275 -291.471 55.674 -90.2111 -0.426861 -173.907 PRESSAVG: 3759000 53.322 -4.4676 -19.1364 -4.46762 -22.1088 17.1518 -19.1363 17.1518 -39.1249 GPRESSAVG: 3759000 53.59 -4.31828 -18.4763 -4.67786 -22.1683 17.0031 -19.0706 17.2057 -39.3076 TIMING: 3759000 CPU: 9841.38, 0.00257805/step Wall: 9841.38, 0.00257805/step, 4.46934 hours remaining, 207.167969 MB of memory in use. ENERGY: 3759000 603.2601 1789.5219 1705.6207 103.7893 -212342.0924 18122.7816 0.0000 0.0000 34350.1571 -155666.9617 297.9024 -190017.1188 -155578.5060 298.5177 -176.9602 -144.3876 561598.5674 -2.6372 -2.6286 PRESSURE: 3760000 -39.7495 -231.176 -42.5723 -231.176 188.218 12.3381 -42.5719 12.3384 -150.716 GPRESSURE: 3760000 3.09337 -226.703 -100.275 -215.114 194.218 -97.3996 16.2965 6.7139 -108.968 PRESSAVG: 3760000 7.0884 -37.9259 -17.3052 -37.9259 -18.4323 31.6106 -17.3052 31.6106 21.4171 GPRESSAVG: 3760000 6.91224 -37.6454 -17.647 -38.128 -18.6631 31.7487 -17.2267 31.2741 21.7056 TIMING: 3760000 CPU: 9843.95, 0.00257384/step Wall: 9843.95, 0.00257384/step, 4.46132 hours remaining, 207.167969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3760000 596.6468 1696.5256 1707.0395 99.8424 -212607.9241 18365.4700 0.0000 0.0000 34393.8085 -155748.5914 298.2809 -190142.3998 -155657.3358 298.0406 -0.7493 29.4476 561193.5655 3.3577 3.3183 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3760000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3760000 WRITING COORDINATES TO RESTART FILE AT STEP 3760000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3760000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 9847.99 LDB: ============== END OF LOAD BALANCING =============== 9847.99 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9848 LDB: ============= START OF LOAD BALANCING ============== 9848.25 LDB: Largest compute 5839 load 0.021748 is 18.2% of average load 0.119678 LDB: Average compute 0.001339 is 1.1% of average load 0.119678 LDB: TIME 9848.26 LOAD: AVG 0.119678 MAX 0.163014 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.996 MB LDB: TIME 9848.26 LOAD: AVG 0.119678 MAX 0.163014 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.164 MB LDB: TIME 9848.26 LOAD: AVG 0.119678 MAX 0.163014 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.164 MB LDB: ============== END OF LOAD BALANCING =============== 9848.26 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9848.27 PRESSURE: 3761000 -248.653 170.879 33.8168 170.88 -217.952 77.7162 33.8166 77.7166 -186.683 GPRESSURE: 3761000 -220.974 179.226 29.9764 185.949 -183.83 93.2514 62.8738 113.144 -147.481 PRESSAVG: 3761000 -20.5961 -28.8464 17.5994 -28.8464 16.219 -3.92203 17.5994 -3.922 4.50856 GPRESSAVG: 3761000 -20.4504 -29.392 17.5367 -28.5307 15.9838 -4.31613 17.2753 -3.60307 4.52057 TIMING: 3761000 CPU: 9846.66, 0.00270357/step Wall: 9846.66, 0.00270357/step, 4.68544 hours remaining, 206.730469 MB of memory in use. ENERGY: 3761000 578.4791 1752.2509 1734.5680 114.4157 -212218.9559 17944.5459 0.0000 0.0000 34673.6867 -155421.0097 300.7082 -190094.6964 -155324.0836 298.3062 -217.7626 -184.0948 563396.1628 0.0438 0.0180 PRESSURE: 3762000 269.954 111.907 124.745 111.908 -23.7142 -42.2353 124.746 -42.2357 -26.7402 GPRESSURE: 3762000 282.839 100.274 121.201 199.857 -37.0417 111.779 184.78 -85.7106 67.8334 PRESSAVG: 3762000 -9.42869 -23.0779 23.5937 -23.0779 24.4017 -20.4344 23.5936 -20.4344 -3.02699 GPRESSAVG: 3762000 -9.42541 -22.6601 23.9052 -23.1638 24.8265 -19.8743 23.5792 -20.6124 -3.18604 TIMING: 3762000 CPU: 9849.23, 0.00257105/step Wall: 9849.23, 0.00257105/step, 4.45507 hours remaining, 207.019531 MB of memory in use. ENERGY: 3762000 588.3831 1787.1119 1714.6662 106.4330 -212473.0680 18341.2609 0.0000 0.0000 34421.8856 -155513.3273 298.5244 -189935.2129 -155424.9371 299.0464 73.1665 104.5435 560407.7787 3.9820 4.0717 PRESSURE: 3763000 51.5596 -123.672 24.6089 -123.672 -341.752 -18.4159 24.6086 -18.4164 -207.014 GPRESSURE: 3763000 100.706 -110.625 84.8908 -156.132 -352.308 -48.1136 -15.4131 -18.6002 -143.999 PRESSAVG: 3763000 23.222 24.8804 1.10918 24.8804 -2.01519 14.3046 1.10916 14.3046 -1.41138 GPRESSAVG: 3763000 23.2797 25.0683 1.3459 24.0889 -2.05684 14.2151 0.526832 14.5 -1.07536 TIMING: 3763000 CPU: 9851.81, 0.00258092/step Wall: 9851.81, 0.00258092/step, 4.47144 hours remaining, 207.019531 MB of memory in use. ENERGY: 3763000 621.5984 1800.0625 1694.0307 108.1981 -212241.2430 18138.4511 0.0000 0.0000 34365.8620 -155513.0402 298.0386 -189878.9022 -155421.6516 298.7262 -165.7356 -131.8671 563063.1670 6.5985 6.7158 PRESSURE: 3764000 -27.3642 -76.5919 -10.4383 -76.5919 -89.5343 67.9058 -10.4398 67.9068 159.199 GPRESSURE: 3764000 48.662 -21.8139 -14.8494 -132.411 -52.1388 49.5484 -47.7005 76.2007 146.485 PRESSAVG: 3764000 11.1169 -5.71675 16.0962 -5.71678 24.386 39.9994 16.0962 39.9994 -38.587 GPRESSAVG: 3764000 11.303 -5.96349 15.7392 -5.70473 24.5151 40.7445 16.4485 39.6213 -39.0729 TIMING: 3764000 CPU: 9854.38, 0.00257428/step Wall: 9854.38, 0.00257428/step, 4.45922 hours remaining, 207.019531 MB of memory in use. ENERGY: 3764000 624.5647 1788.7087 1731.7456 91.6948 -212119.0177 18122.5168 0.0000 0.0000 34408.1690 -155351.6181 298.4055 -189759.7871 -155253.6839 299.3556 14.1001 47.6695 561248.5268 -1.0280 -1.0849 LDB: ============= START OF LOAD BALANCING ============== 9858.31 LDB: ============== END OF LOAD BALANCING =============== 9858.31 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9858.31 LDB: ============= START OF LOAD BALANCING ============== 9858.57 LDB: Largest compute 5839 load 0.021391 is 17.9% of average load 0.119661 LDB: Average compute 0.001332 is 1.1% of average load 0.119661 LDB: TIME 9858.58 LOAD: AVG 0.119661 MAX 0.16344 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.586 MB LDB: TIME 9858.58 LOAD: AVG 0.119661 MAX 0.16344 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.73 MB LDB: TIME 9858.58 LOAD: AVG 0.119661 MAX 0.16344 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.73 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9858.58 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9858.58 PRESSURE: 3765000 -20.6631 91.8372 82.19 91.8379 305.87 -47.7479 82.1908 -47.7488 -170.337 GPRESSURE: 3765000 1.94306 0.471675 84.3843 115.507 330.582 -24.0689 72.2445 -72.1391 -114.266 PRESSAVG: 3765000 -14.3813 6.46126 6.76623 6.46125 25.0166 -8.62671 6.76624 -8.62666 -18.3758 GPRESSAVG: 3765000 -14.6865 6.23145 6.72076 6.58516 25.0147 -8.78003 7.03347 -8.59326 -18.0335 TIMING: 3765000 CPU: 9856.98, 0.00259309/step Wall: 9856.98, 0.00259309/step, 4.49109 hours remaining, 209.781250 MB of memory in use. ENERGY: 3765000 626.6980 1759.3633 1730.0900 100.1753 -211958.2551 18332.7581 0.0000 0.0000 34441.5421 -154967.6283 298.6949 -189409.1704 -154879.7957 299.7337 38.2899 72.7530 562105.5803 -2.5802 -2.5684 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3765000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3765000 WRITING COORDINATES TO RESTART FILE AT STEP 3765000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3765000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3766000 -91.5979 13.8181 -69.094 13.8195 45.6365 -42.8566 -69.0937 -42.8564 -18.9446 GPRESSURE: 3766000 -79.4383 28.1262 -151.384 68.4932 36.2117 -38.0896 22.4215 -56.3583 73.9135 PRESSAVG: 3766000 -10.8296 16.9856 9.72685 16.9856 19.8773 1.65494 9.72686 1.65491 -0.016393 GPRESSAVG: 3766000 -11.0706 17.0726 9.68289 17.3347 20.1025 1.49099 9.49035 2.151 0.0585828 TIMING: 3766000 CPU: 9859.75, 0.00276883/step Wall: 9859.75, 0.00276883/step, 4.7947 hours remaining, 210.289062 MB of memory in use. ENERGY: 3766000 570.2714 1840.6521 1696.2280 98.9453 -211971.9591 18092.6930 0.0000 0.0000 34634.4884 -155038.6809 300.3682 -189673.1692 -154946.5902 300.0496 -21.6353 10.2289 561323.1609 3.0104 3.0301 PRESSURE: 3767000 -124.466 142.662 -122.419 142.661 -54.1334 -92.876 -122.419 -92.8735 1.44803 GPRESSURE: 3767000 -49.1014 137.108 -64.1122 194.307 -15.4124 -89.4538 -145.033 -95.8664 -11.0687 PRESSAVG: 3767000 23.3115 -22.7208 -11.3038 -22.7208 -14.5609 -5.31491 -11.3037 -5.31493 17.1109 GPRESSAVG: 3767000 23.5177 -22.4553 -11.4506 -22.968 -14.5584 -5.35093 -11.3813 -5.69051 17.029 TIMING: 3767000 CPU: 9862.32, 0.00257578/step Wall: 9862.32, 0.00257578/step, 4.45967 hours remaining, 210.289062 MB of memory in use. ENERGY: 3767000 589.5463 1819.8205 1714.6996 116.1247 -211829.7491 18146.0780 0.0000 0.0000 34593.1067 -154850.3734 300.0094 -189443.4800 -154759.2022 300.1959 -59.0504 -25.1942 563025.8456 8.6205 8.6628 PRESSURE: 3768000 -172.229 25.0345 40.8776 25.0353 -165.229 81.6204 40.8767 81.6184 27.3689 GPRESSURE: 3768000 -105.202 -35.8115 65.7485 87.4593 -114.1 89.4914 109.361 84.5028 9.21976 PRESSAVG: 3768000 2.41283 -2.60326 30.652 -2.60328 -1.25201 2.9532 30.652 2.95319 20.4037 GPRESSAVG: 3768000 2.43399 -2.91909 30.2558 -2.45286 -1.17704 3.1584 31.3109 3.13304 20.3903 TIMING: 3768000 CPU: 9864.9, 0.00257353/step Wall: 9864.9, 0.00257353/step, 4.45506 hours remaining, 210.289062 MB of memory in use. ENERGY: 3768000 590.3251 1742.8080 1718.3856 92.6695 -211952.9486 18043.3856 0.0000 0.0000 34340.6507 -155424.7241 297.8199 -189765.3748 -155328.0310 299.7095 -103.3630 -70.0274 562403.6966 7.1882 7.2158 LDB: ============= START OF LOAD BALANCING ============== 9868.82 LDB: ============== END OF LOAD BALANCING =============== 9868.82 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9868.82 LDB: ============= START OF LOAD BALANCING ============== 9869.08 LDB: Largest compute 5839 load 0.023240 is 19.4% of average load 0.119798 LDB: Average compute 0.001336 is 1.1% of average load 0.119798 LDB: TIME 9869.08 LOAD: AVG 0.119798 MAX 0.161198 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.27 MB LDB: TIME 9869.08 LOAD: AVG 0.119798 MAX 0.161198 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.473 MB LDB: TIME 9869.08 LOAD: AVG 0.119798 MAX 0.161198 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.473 MB LDB: ============== END OF LOAD BALANCING =============== 9869.08 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9869.09 PRESSURE: 3769000 -18.137 -47.2704 13.7246 -47.2691 15.7835 8.77906 13.725 8.77857 -66.6917 GPRESSURE: 3769000 -12.0915 -117.854 -74.6843 -24.1146 58.1109 2.53284 91.5777 104.379 -11.346 PRESSAVG: 3769000 -2.88913 39.0361 -9.07736 39.0361 23.0923 -0.963855 -9.07737 -0.96389 4.52155 GPRESSAVG: 3769000 -2.74451 39.1599 -8.91832 39.0231 23.0909 -1.21456 -9.22491 -0.569495 4.67052 TIMING: 3769000 CPU: 9867.48, 0.00258077/step Wall: 9867.48, 0.00258077/step, 4.46689 hours remaining, 206.605469 MB of memory in use. ENERGY: 3769000 588.0371 1759.6356 1732.7015 101.3364 -212331.1053 18307.0679 0.0000 0.0000 34305.2945 -155537.0324 297.5133 -189842.3269 -155444.3952 298.5494 -23.0150 11.5578 562337.0945 8.2416 8.3390 PRESSURE: 3770000 -294.979 -176.795 39.1003 -176.796 -221.947 -211.169 39.1012 -211.168 -249.827 GPRESSURE: 3770000 -262.873 -145.362 65.5856 -151.326 -280.145 -178.179 8.77486 -166.287 -131.175 PRESSAVG: 3770000 -32.4766 30.169 -5.80367 30.169 39.4265 25.994 -5.80369 25.9941 -13.7775 GPRESSAVG: 3770000 -32.554 30.4821 -5.78122 30.0957 39.6595 25.8655 -5.71647 25.9563 -13.8091 TIMING: 3770000 CPU: 9870.05, 0.00257332/step Wall: 9870.05, 0.00257332/step, 4.45327 hours remaining, 206.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3770000 626.2567 1801.2541 1717.0335 97.8815 -212191.8850 18036.9929 0.0000 0.0000 34655.4310 -155257.0352 300.5499 -189912.4662 -155170.3146 299.3175 -255.5841 -224.7311 562004.8775 -2.2759 -2.2345 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3770000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3770000 WRITING COORDINATES TO RESTART FILE AT STEP 3770000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3770000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3771000 25.4961 -192.021 -39.0326 -192.021 -4.66331 -27.3853 -39.0328 -27.3855 -83.3959 GPRESSURE: 3771000 81.7686 -191.256 -12.8222 -168.398 34.268 -94.5697 -60.341 -73.6606 -89.0395 PRESSAVG: 3771000 -9.20628 -19.1059 -12.572 -19.106 17.5358 14.3369 -12.572 14.337 -11.2748 GPRESSAVG: 3771000 -8.90051 -19.3738 -12.387 -18.812 17.3765 14.457 -12.6339 13.9596 -11.2784 TIMING: 3771000 CPU: 9872.65, 0.00259961/step Wall: 9872.65, 0.00259961/step, 4.49804 hours remaining, 206.875000 MB of memory in use. ENERGY: 3771000 584.1599 1763.8431 1739.1387 111.4516 -212333.1666 18208.0044 0.0000 0.0000 34566.1271 -155360.4418 299.7754 -189926.5689 -155257.5824 299.2916 -20.8544 8.9990 561609.8158 -0.9817 -0.9341 PRESSURE: 3772000 54.4449 -246.919 -2.67531 -246.919 61.3972 92.2823 -2.67435 92.2824 -43.4322 GPRESSURE: 3772000 55.2789 -190.575 -91.319 -204.931 143.895 189.33 -31.1535 127.61 -29.0105 PRESSAVG: 3772000 -6.85869 5.86096 -7.90864 5.861 7.47976 -6.82368 -7.90868 -6.82365 -9.72838 GPRESSAVG: 3772000 -6.78149 5.65763 -7.8548 5.50829 7.27232 -6.7831 -7.87533 -6.56909 -9.76706 TIMING: 3772000 CPU: 9875.23, 0.00258475/step Wall: 9875.23, 0.00258475/step, 4.47161 hours remaining, 206.875000 MB of memory in use. ENERGY: 3772000 586.0239 1751.3440 1690.7160 101.5281 -212187.6198 18196.2635 0.0000 0.0000 34482.5716 -155379.1728 299.0507 -189861.7444 -155283.7611 299.0559 24.1366 56.7212 561628.3321 -3.0358 -3.0921 LDB: ============= START OF LOAD BALANCING ============== 9879.16 LDB: ============== END OF LOAD BALANCING =============== 9879.16 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9879.17 LDB: ============= START OF LOAD BALANCING ============== 9879.43 LDB: Largest compute 5840 load 0.023172 is 19.4% of average load 0.119652 LDB: Average compute 0.001343 is 1.1% of average load 0.119652 LDB: TIME 9879.43 LOAD: AVG 0.119652 MAX 0.164252 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.5 MB LDB: TIME 9879.43 LOAD: AVG 0.119652 MAX 0.164252 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.703 MB LDB: TIME 9879.43 LOAD: AVG 0.119652 MAX 0.164252 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.703 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9879.43 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9879.44 PRESSURE: 3773000 -85.3262 8.92431 -11.5864 8.92467 -206.643 52.3545 -11.5859 52.3546 -35.0303 GPRESSURE: 3773000 -74.4993 35.93 37.2781 55.589 -153.736 110.388 33.4736 1.14465 -7.93314 PRESSAVG: 3773000 -11.1988 -6.9935 13.7743 -6.99353 3.51507 -9.07633 13.7743 -9.07636 11.7199 GPRESSAVG: 3773000 -11.1456 -6.58984 13.2888 -6.52354 3.4193 -8.97216 14.3536 -8.84783 11.4278 TIMING: 3773000 CPU: 9877.84, 0.0026007/step Wall: 9877.84, 0.0026007/step, 4.49848 hours remaining, 208.398438 MB of memory in use. ENERGY: 3773000 587.2513 1831.0604 1696.1790 90.2745 -212400.4299 18030.7080 0.0000 0.0000 34445.3246 -155719.6321 298.7277 -190164.9567 -155620.5401 298.6923 -108.9999 -78.7228 560304.3655 1.3454 1.2338 PRESSURE: 3774000 328.927 133.461 -127.328 133.462 381.842 53.6309 -127.328 53.6295 168.456 GPRESSURE: 3774000 342.872 134.386 -74.4351 135.348 432.218 30.0914 -162.856 98.5826 203.359 PRESSAVG: 3774000 46.0295 18.8529 31.1121 18.8528 -21.0601 17.5966 31.1121 17.5966 -21.2498 GPRESSAVG: 3774000 46.1137 18.7849 31.1816 18.9479 -21.2233 17.846 30.8624 16.9409 -21.1296 TIMING: 3774000 CPU: 9880.42, 0.00258192/step Wall: 9880.42, 0.00258192/step, 4.46528 hours remaining, 208.671875 MB of memory in use. ENERGY: 3774000 547.1347 1800.0277 1715.0068 102.3576 -212977.7926 18672.2483 0.0000 0.0000 34353.0067 -155788.0109 297.9271 -190141.0176 -155687.7360 297.9388 293.0748 326.1495 561755.2192 1.2399 1.2536 PRESSURE: 3775000 -114.439 37.35 31.3292 37.35 -129.721 -27.6497 31.3288 -27.65 -233.682 GPRESSURE: 3775000 -35.6076 38.6394 47.6814 75.9932 -105.974 69.5469 -95.1355 -86.6047 -240.015 PRESSAVG: 3775000 1.14915 9.56691 13.3846 9.56692 28.8295 -13.1635 13.3846 -13.1635 -7.82315 GPRESSAVG: 3775000 0.963121 9.42925 13.4508 9.94027 29.091 -13.0114 13.3654 -13.0441 -7.86451 TIMING: 3775000 CPU: 9882.99, 0.00257016/step Wall: 9882.99, 0.00257016/step, 4.44424 hours remaining, 208.671875 MB of memory in use. ENERGY: 3775000 620.7804 1752.6340 1729.8813 112.3034 -212295.2203 18102.7035 0.0000 0.0000 34521.7186 -155455.1991 299.3902 -189976.9177 -155366.4234 298.5584 -159.2805 -127.1988 561139.0136 7.3852 7.3965 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3775000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3775000 WRITING COORDINATES TO RESTART FILE AT STEP 3775000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3775000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3776000 59.8337 62.9411 122.831 62.942 -23.9588 8.85096 122.83 8.8503 222.769 GPRESSURE: 3776000 59.784 41.1825 95.6329 40.962 75.7755 40.9555 114.987 19.1355 224.263 PRESSAVG: 3776000 -34.6922 -6.01072 29.0583 -6.01067 24.2759 34.7575 29.0583 34.7574 13.878 GPRESSAVG: 3776000 -34.6922 -5.83121 28.9805 -6.62418 24.4394 34.3672 29.1542 35.1123 13.6778 TIMING: 3776000 CPU: 9885.65, 0.00266592/step Wall: 9885.65, 0.00266592/step, 4.60908 hours remaining, 208.671875 MB of memory in use. ENERGY: 3776000 610.6159 1778.7096 1703.0835 105.9100 -212777.9619 18416.6456 0.0000 0.0000 34408.8338 -155754.1635 298.4113 -190162.9973 -155662.7465 298.7375 86.2145 119.9407 559463.3270 1.1539 1.1417 LDB: ============= START OF LOAD BALANCING ============== 9889.58 LDB: ============== END OF LOAD BALANCING =============== 9889.58 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9889.58 LDB: ============= START OF LOAD BALANCING ============== 9889.84 LDB: Largest compute 5839 load 0.024694 is 20.6% of average load 0.119691 LDB: Average compute 0.001347 is 1.1% of average load 0.119691 LDB: TIME 9889.84 LOAD: AVG 0.119691 MAX 0.161461 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.188 MB LDB: TIME 9889.84 LOAD: AVG 0.119691 MAX 0.161461 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.262 MB LDB: TIME 9889.84 LOAD: AVG 0.119691 MAX 0.161461 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.262 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9889.85 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9889.85 PRESSURE: 3777000 -387.087 53.1555 140.164 53.156 -98.7261 92.1935 140.165 92.1935 -303.866 GPRESSURE: 3777000 -336.238 -7.65299 102.943 32.2034 -108.483 76.8808 155.907 11.1249 -249.404 PRESSAVG: 3777000 3.40099 6.13988 25.6612 6.13986 -16.5394 20.4811 25.6612 20.481 1.24042 GPRESSAVG: 3777000 3.34416 6.01878 25.6231 6.22855 -16.7318 20.6171 25.439 20.5596 1.53691 TIMING: 3777000 CPU: 9888.24, 0.00258774/step Wall: 9888.24, 0.00258774/step, 4.4732 hours remaining, 210.019531 MB of memory in use. ENERGY: 3777000 607.3457 1747.7033 1758.2169 103.4172 -212279.8353 17803.6979 0.0000 0.0000 34355.4540 -155904.0003 297.9483 -190259.4543 -155810.0580 298.1314 -263.2263 -231.3749 561942.4730 -3.9660 -3.9502 PRESSURE: 3778000 -390.84 34.1347 -160.815 34.1359 -203.543 -6.31714 -160.815 -6.31597 -295.098 GPRESSURE: 3778000 -336.766 5.46442 -206.738 12.4802 -165.447 35.59 -146.328 13.531 -282.229 PRESSAVG: 3778000 -19.0766 -8.73003 -8.68627 -8.72998 -8.86022 -9.64999 -8.68626 -9.65 24.8767 GPRESSAVG: 3778000 -19.0888 -8.97696 -8.85179 -8.47209 -8.69858 -9.50502 -8.58143 -9.89434 24.7825 TIMING: 3778000 CPU: 9890.81, 0.00257125/step Wall: 9890.81, 0.00257125/step, 4.44397 hours remaining, 210.265625 MB of memory in use. ENERGY: 3778000 585.6967 1795.5250 1752.0685 105.1118 -212039.5761 17851.5835 0.0000 0.0000 34346.5192 -155603.0714 297.8708 -189949.5905 -155510.9935 298.1461 -296.4935 -261.4806 563226.3450 -1.0200 -1.0016 PRESSURE: 3779000 -262.699 8.46617 -154.927 8.46584 -172.997 -82.6228 -154.926 -82.6243 -19.9187 GPRESSURE: 3779000 -198.109 -56.6875 -89.8878 -31.2691 -188.291 -62.368 -163.974 -29.0276 29.1707 PRESSAVG: 3779000 -21.718 -18.9199 -49.3001 -18.9199 -4.1265 10.2689 -49.3001 10.2689 19.9254 GPRESSAVG: 3779000 -21.5274 -18.6348 -48.9787 -19.0989 -4.33647 10.209 -49.2198 10.003 19.9752 TIMING: 3779000 CPU: 9893.39, 0.00257549/step Wall: 9893.39, 0.00257549/step, 4.45059 hours remaining, 210.265625 MB of memory in use. ENERGY: 3779000 617.6178 1835.2034 1724.0125 93.6214 -212629.1864 18182.6969 0.0000 0.0000 34371.7314 -155804.3029 298.0895 -190176.0344 -155717.1445 298.1272 -151.8714 -119.0765 560753.4859 -1.9730 -1.9629 PRESSURE: 3780000 -37.6651 -33.47 -8.30036 -33.4689 -49.5763 -25.7646 -8.30092 -25.7669 -138.298 GPRESSURE: 3780000 28.8944 -5.07049 -8.3688 -15.452 -26.3623 -9.56574 21.6438 -119.364 -125.116 PRESSAVG: 3780000 -3.26794 1.12178 3.97344 1.12175 -27.6384 -6.60667 3.97345 -6.60667 41.903 GPRESSAVG: 3780000 -3.12704 1.66534 3.88942 0.877524 -27.6491 -6.50388 4.17504 -6.46459 41.5862 TIMING: 3780000 CPU: 9895.96, 0.00257123/step Wall: 9895.96, 0.00257123/step, 4.44252 hours remaining, 210.265625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3780000 583.3036 1772.0650 1721.4515 92.7211 -212458.9077 18220.0404 0.0000 0.0000 34627.3248 -155442.0014 300.3061 -190069.3262 -155353.1410 298.6215 -75.1797 -40.8613 560804.6150 3.6656 3.6034 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3780000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3780000 WRITING COORDINATES TO RESTART FILE AT STEP 3780000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3780000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 9899.9 LDB: ============== END OF LOAD BALANCING =============== 9899.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9899.9 LDB: ============= START OF LOAD BALANCING ============== 9900.16 LDB: Largest compute 5839 load 0.024284 is 20.3% of average load 0.119676 LDB: Average compute 0.001348 is 1.1% of average load 0.119676 LDB: TIME 9900.16 LOAD: AVG 0.119676 MAX 0.16211 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.926 MB LDB: TIME 9900.17 LOAD: AVG 0.119676 MAX 0.16211 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.93 MB LDB: TIME 9900.17 LOAD: AVG 0.119676 MAX 0.16211 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.93 MB LDB: ============== END OF LOAD BALANCING =============== 9900.17 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9900.17 PRESSURE: 3781000 126.342 -103.486 0.546191 -103.487 -254.551 191.553 0.545346 191.553 -120.949 GPRESSURE: 3781000 130.592 -17.1591 -18.9345 -193.222 -251.008 195.962 -23.9002 173.095 -26.0676 PRESSAVG: 3781000 3.56254 0.729707 6.57208 0.729724 -5.3688 26.4012 6.57209 26.4012 2.39886 GPRESSAVG: 3781000 3.66802 0.384283 6.67777 0.521403 -5.46387 26.0307 6.17542 26.4243 2.43684 TIMING: 3781000 CPU: 9898.56, 0.00260066/step Wall: 9898.56, 0.00260066/step, 4.49265 hours remaining, 209.234375 MB of memory in use. ENERGY: 3781000 616.4371 1738.5861 1741.9974 94.9473 -212247.9395 18214.5233 0.0000 0.0000 34596.3245 -155245.1237 300.0373 -189841.4482 -155146.0405 299.7111 -83.0526 -48.8280 561184.6352 0.1975 0.2137 PRESSURE: 3782000 15.5683 9.10295 179.438 9.10327 25.8073 199.412 179.438 199.411 -59.667 GPRESSURE: 3782000 71.5638 60.3668 88.094 53.6567 71.2117 192.781 171.939 221.001 -60.5414 PRESSAVG: 3782000 27.5358 29.6445 13.5126 29.6445 -6.1704 1.55942 13.5126 1.55939 -11.2971 GPRESSAVG: 3782000 27.5412 30.0879 13.715 30.1213 -6.08694 1.612 13.485 1.36789 -11.4908 TIMING: 3782000 CPU: 9901.13, 0.00257462/step Wall: 9901.13, 0.00257462/step, 4.44694 hours remaining, 209.234375 MB of memory in use. ENERGY: 3782000 616.2781 1819.1966 1704.1533 103.5962 -212688.4390 18362.5452 0.0000 0.0000 34501.9540 -155580.7155 299.2188 -190082.6696 -155486.7130 299.3207 -6.0971 27.4114 562125.4452 3.3561 3.3211 PRESSURE: 3783000 149.918 0.9328 0.76886 0.93235 113.382 134.632 0.769384 134.633 13.7182 GPRESSURE: 3783000 178.066 7.49586 -109.896 -100.911 101.237 135.634 -28.5819 120.246 95.5659 PRESSAVG: 3783000 9.47197 -18.5215 1.7252 -18.5215 15.1695 -2.3241 1.72526 -2.32412 -3.83815 GPRESSAVG: 3783000 9.73291 -18.9313 1.67481 -18.4137 14.9043 -2.37233 1.98427 -2.21124 -3.49704 TIMING: 3783000 CPU: 9903.71, 0.00257534/step Wall: 9903.71, 0.00257534/step, 4.44748 hours remaining, 209.234375 MB of memory in use. ENERGY: 3783000 575.8186 1843.8980 1731.4301 103.9624 -212428.6626 18301.6330 0.0000 0.0000 34406.7313 -155465.1892 298.3930 -189871.9205 -155370.2117 298.7074 92.3394 124.9563 560280.1097 6.9344 7.0467 PRESSURE: 3784000 -138.204 -98.4587 85.43 -98.4588 154.064 -17.2961 85.4298 -17.2963 -149.971 GPRESSURE: 3784000 -100.62 -105.847 50.425 -128.51 168.01 -75.409 198.239 26.8606 -116.854 PRESSAVG: 3784000 7.52943 3.18861 17.1491 3.18861 19.8377 -20.7847 17.1492 -20.7847 -20.4032 GPRESSAVG: 3784000 7.38139 3.44576 17.0677 2.68146 20.157 -20.8082 17.1562 -20.4856 -20.4707 TIMING: 3784000 CPU: 9906.28, 0.00257281/step Wall: 9906.28, 0.00257281/step, 4.44238 hours remaining, 209.234375 MB of memory in use. ENERGY: 3784000 581.9351 1769.0191 1734.6183 109.7207 -212567.4391 18346.2741 0.0000 0.0000 34312.4850 -155713.3869 297.5757 -190025.8719 -155613.5154 298.1141 -44.7037 -16.4881 563110.2539 2.3213 2.3559 LDB: ============= START OF LOAD BALANCING ============== 9910.21 LDB: ============== END OF LOAD BALANCING =============== 9910.21 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9910.21 LDB: ============= START OF LOAD BALANCING ============== 9910.47 LDB: Largest compute 5839 load 0.025097 is 21.0% of average load 0.119653 LDB: Average compute 0.001349 is 1.1% of average load 0.119653 LDB: TIME 9910.47 LOAD: AVG 0.119653 MAX 0.161159 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.16 MB LDB: TIME 9910.47 LOAD: AVG 0.119653 MAX 0.161159 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.293 MB LDB: TIME 9910.47 LOAD: AVG 0.119653 MAX 0.161159 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.293 MB LDB: ============== END OF LOAD BALANCING =============== 9910.47 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9910.48 PRESSURE: 3785000 154.991 -120.944 19.5068 -120.944 96.7031 11.3601 19.507 11.3612 19.4182 GPRESSURE: 3785000 152.197 -133.825 45.972 -146.749 178.274 6.03701 25.1428 104.015 43.1623 PRESSAVG: 3785000 7.09346 19.7233 17.2616 19.7233 -11.7405 -29.2748 17.2616 -29.2748 -0.707127 GPRESSAVG: 3785000 7.07548 19.2459 17.7452 20.1508 -11.4711 -28.7136 17.1759 -29.3391 -0.969632 TIMING: 3785000 CPU: 9908.86, 0.00258183/step Wall: 9908.86, 0.00258183/step, 4.45725 hours remaining, 208.214844 MB of memory in use. ENERGY: 3785000 579.6055 1804.9533 1723.1321 87.9788 -212800.1158 18474.9693 0.0000 0.0000 34368.9684 -155760.5084 298.0655 -190129.4768 -155660.2572 297.8619 90.3707 124.5444 562141.3724 -1.7847 -1.7884 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3785000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3785000 WRITING COORDINATES TO RESTART FILE AT STEP 3785000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3785000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3786000 94.1938 12.7024 24.2643 12.7023 72.4116 136.655 24.2642 136.654 253.546 GPRESSURE: 3786000 155.634 166.41 47.8684 -78.1158 90.4875 99.221 20.4514 192.945 261.874 PRESSAVG: 3786000 13.0703 35.0914 28.7521 35.0914 6.02332 -27.9895 28.752 -27.9895 -27.8317 GPRESSAVG: 3786000 12.8864 34.8252 28.2984 35.2715 5.97878 -28.057 28.7901 -28.1342 -27.8877 TIMING: 3786000 CPU: 9911.44, 0.00258075/step Wall: 9911.44, 0.00258075/step, 4.45466 hours remaining, 208.285156 MB of memory in use. ENERGY: 3786000 566.7418 1797.9913 1710.6084 89.0209 -212658.1571 18448.0042 0.0000 0.0000 34244.4916 -155801.2988 296.9860 -190045.7904 -155706.8446 298.0503 140.0504 169.3320 559791.8379 -2.9127 -3.0075 PRESSURE: 3787000 -92.6108 36.7554 151.83 36.7539 197.196 -116.035 151.83 -116.034 87.6088 GPRESSURE: 3787000 -106.048 68.5389 109.061 63.7636 248.784 -176.683 135.916 -124.337 153.645 PRESSAVG: 3787000 12.8578 -14.2608 0.731416 -14.2608 30.0598 1.87147 0.731342 1.87145 -41.1922 GPRESSAVG: 3787000 12.4672 -14.3727 0.671961 -14.137 30.1257 2.04407 0.752376 1.75025 -40.8778 TIMING: 3787000 CPU: 9914.01, 0.00256318/step Wall: 9914.01, 0.00256318/step, 4.42361 hours remaining, 208.285156 MB of memory in use. ENERGY: 3787000 615.7085 1761.2753 1713.5936 91.4310 -212253.6019 18320.0945 0.0000 0.0000 34360.0249 -155391.4741 297.9880 -189751.4990 -155303.3118 298.5539 64.0647 98.7935 562283.0460 0.5751 0.5717 PRESSURE: 3788000 -252.63 34.6871 -79.5687 34.6863 28.9079 -210.328 -79.5681 -210.328 -91.7064 GPRESSURE: 3788000 -198.154 122.145 -18.3422 -77.2386 36.2187 -178.31 -163.229 -161.313 -40.6344 PRESSAVG: 3788000 3.6383 6.13223 20.6721 6.13222 28.0939 -29.0294 20.672 -29.0294 -28.1129 GPRESSAVG: 3788000 3.63654 6.57753 20.8403 5.76175 27.8899 -29.3713 20.6917 -28.9755 -28.3093 TIMING: 3788000 CPU: 9916.58, 0.00256812/step Wall: 9916.58, 0.00256812/step, 4.43144 hours remaining, 208.285156 MB of memory in use. ENERGY: 3788000 594.3666 1796.3745 1696.2357 99.4734 -211882.3390 18024.4171 0.0000 0.0000 34397.4604 -155274.0113 298.3126 -189671.4717 -155181.2483 298.7760 -105.1429 -67.5231 561057.2408 1.2065 1.0724 LDB: ============= START OF LOAD BALANCING ============== 9920.5 LDB: ============== END OF LOAD BALANCING =============== 9920.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9920.5 LDB: ============= START OF LOAD BALANCING ============== 9920.76 LDB: Largest compute 5839 load 0.025059 is 20.9% of average load 0.119653 LDB: Average compute 0.001342 is 1.1% of average load 0.119653 LDB: TIME 9920.76 LOAD: AVG 0.119653 MAX 0.162936 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.73 MB LDB: TIME 9920.76 LOAD: AVG 0.119653 MAX 0.162936 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.73 MB LDB: TIME 9920.76 LOAD: AVG 0.119653 MAX 0.162936 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.73 MB LDB: ============== END OF LOAD BALANCING =============== 9920.76 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9920.77 PRESSURE: 3789000 21.652 21.3404 61.26 21.3393 -7.70698 67.487 61.2605 67.4863 -56.5312 GPRESSURE: 3789000 64.4077 -47.3188 50.5692 44.1405 29.1598 17.5675 73.3619 138.668 -32.3474 PRESSAVG: 3789000 0.77178 12.692 -26.8815 12.6919 -9.48715 14.4238 -26.8815 14.4238 6.03769 GPRESSAVG: 3789000 0.721437 12.6135 -27.0629 12.7139 -9.67215 14.4394 -27.0422 14.7933 6.13086 TIMING: 3789000 CPU: 9919.15, 0.00257496/step Wall: 9919.15, 0.00257496/step, 4.44251 hours remaining, 207.625000 MB of memory in use. ENERGY: 3789000 592.7993 1752.7986 1720.8522 115.2757 -211962.5609 18060.6867 0.0000 0.0000 34476.3477 -155243.8005 298.9968 -189720.1483 -155143.3470 299.2313 -14.1954 20.4067 562242.3006 -0.8926 -0.9400 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3790000 WRITING COORDINATES TO RESTART FILE AT STEP 3790000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3790000 34.9472 184.855 28.6145 184.855 -162.242 150.698 28.614 150.698 -146.417 GPRESSURE: 3790000 59.0365 78.4355 -2.33954 272.153 -130.367 208.241 34.488 138.241 -110.277 PRESSAVG: 3790000 65.3361 25.5129 10.9758 25.5129 -43.8851 -17.1343 10.9758 -17.1343 -10.0195 GPRESSAVG: 3790000 65.4185 25.7054 10.9826 25.781 -43.8108 -17.4175 11.3082 -17.5393 -10.1555 TIMING: 3790000 CPU: 9921.8, 0.00265248/step Wall: 9921.8, 0.00265248/step, 4.57552 hours remaining, 207.625000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3790000 599.8305 1786.2853 1721.5481 109.5901 -212246.8462 18143.5680 0.0000 0.0000 34670.5520 -155215.4722 300.6810 -189886.0242 -155115.3341 299.6570 -91.2371 -60.5359 560448.0198 3.8105 3.8174 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3790000 WRITING VELOCITIES TO RESTART FILE AT STEP 3790000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3791000 -170.368 125.474 -12.6626 125.474 125.74 -56.8667 -12.6641 -56.8675 174.614 GPRESSURE: 3791000 -112.002 126.505 48.8969 157.96 133.924 -114.792 82.2904 -64.0209 215.664 PRESSAVG: 3791000 -0.857619 41.9063 11.554 41.9063 -3.01385 4.99792 11.554 4.99797 8.64568 GPRESSAVG: 3791000 -0.797829 42.0687 11.3289 41.4442 -3.16303 5.37647 12.0569 5.23065 8.77311 TIMING: 3791000 CPU: 9924.39, 0.00258321/step Wall: 9924.39, 0.00258321/step, 4.45532 hours remaining, 207.714844 MB of memory in use. ENERGY: 3791000 600.5678 1778.0876 1685.2392 110.4321 -212344.4346 18298.2408 0.0000 0.0000 34714.0324 -155157.8346 301.0581 -189871.8670 -155061.3723 300.1052 43.3288 79.1953 560537.0020 1.5914 1.6041 PRESSURE: 3792000 286.717 5.21078 -93.7533 5.21167 208.341 71.3784 -93.754 71.3783 71.9297 GPRESSURE: 3792000 285.309 28.6702 -75.071 -15.4843 242.983 58.5022 -142.382 85.9515 147.578 PRESSAVG: 3792000 9.71212 -16.694 0.0889817 -16.694 29.2107 3.73681 0.0889829 3.73679 -21.9816 GPRESSAVG: 3792000 9.64141 -16.9775 0.288924 -16.3839 29.0566 3.69898 -0.0861287 3.75722 -21.9545 TIMING: 3792000 CPU: 9926.96, 0.00257703/step Wall: 9926.96, 0.00257703/step, 4.44395 hours remaining, 207.714844 MB of memory in use. ENERGY: 3792000 581.9819 1816.7277 1712.1089 105.3217 -212454.0689 18520.6993 0.0000 0.0000 34356.7319 -155360.4975 297.9594 -189717.2294 -155272.0019 299.3932 188.9959 225.2901 562731.7575 5.6471 5.5812 LDB: ============= START OF LOAD BALANCING ============== 9930.89 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 9930.89 LDB: =============== DONE WITH MIGRATION ================ 9930.89 LDB: ============= START OF LOAD BALANCING ============== 9931.15 LDB: Largest compute 5839 load 0.025257 is 21.1% of average load 0.119701 LDB: Average compute 0.001345 is 1.1% of average load 0.119701 LDB: TIME 9931.15 LOAD: AVG 0.119701 MAX 0.164288 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.012 MB LDB: TIME 9931.15 LOAD: AVG 0.119701 MAX 0.164288 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.031 MB LDB: TIME 9931.15 LOAD: AVG 0.119701 MAX 0.164288 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.031 MB LDB: ============== END OF LOAD BALANCING =============== 9931.15 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9931.16 PRESSURE: 3793000 151.917 -8.22103 131.896 -8.22036 -165.324 218.406 131.896 218.406 67.6489 GPRESSURE: 3793000 243.307 35.6898 66.9255 9.15943 -129.52 226.657 140.657 254.498 50.4204 PRESSAVG: 3793000 -47.9179 -4.30278 7.3173 -4.30271 11.626 14.7724 7.31731 14.7725 39.4533 GPRESSAVG: 3793000 -47.9478 -4.82203 7.29914 -3.95493 11.7719 15.0405 7.07687 14.0659 39.2437 TIMING: 3793000 CPU: 9929.54, 0.00257627/step Wall: 9929.54, 0.00257627/step, 4.44192 hours remaining, 207.246094 MB of memory in use. ENERGY: 3793000 592.8481 1789.2849 1725.5780 100.4026 -212661.5573 18389.5171 0.0000 0.0000 34527.9515 -155535.9751 299.4443 -190063.9266 -155449.1960 298.7893 18.0804 54.7357 561577.3577 1.0538 1.0226 PRESSURE: 3794000 253.094 139.831 81.3234 139.831 321.253 118.964 81.3244 118.964 -261.876 GPRESSURE: 3794000 278.035 83.3661 136.325 115.661 322.89 155.846 88.7663 117.978 -201.661 PRESSAVG: 3794000 12.0827 -6.84414 27.4299 -6.84412 6.37292 -11.8897 27.4299 -11.8897 -18.9842 GPRESSAVG: 3794000 12.0102 -6.50584 27.6796 -7.41513 6.34294 -11.9766 27.2511 -11.2114 -18.9079 TIMING: 3794000 CPU: 9932.11, 0.00256578/step Wall: 9932.11, 0.00256578/step, 4.42312 hours remaining, 207.519531 MB of memory in use. ENERGY: 3794000 636.1867 1797.0841 1744.2915 113.0424 -212720.7758 18310.0918 0.0000 0.0000 34571.2868 -155548.7925 299.8201 -190120.0793 -155456.6790 298.9383 104.1571 133.0883 559568.0283 -0.1762 -0.1849 PRESSURE: 3795000 44.6559 -75.843 6.72067 -75.8418 -167.329 -263.154 6.72154 -263.154 12.4344 GPRESSURE: 3795000 49.8807 -42.9779 -52.6239 29.7382 -91.6129 -257.888 -10.0076 -303.9 25.7691 PRESSAVG: 3795000 -5.13843 -38.9872 30.9828 -38.9872 33.0037 22.5561 30.9829 22.5561 -14.1046 GPRESSAVG: 3795000 -5.01413 -38.825 30.5822 -38.7114 33.0223 22.7416 31.2965 22.2719 -14.3496 TIMING: 3795000 CPU: 9934.68, 0.0025753/step Wall: 9934.68, 0.0025753/step, 4.43882 hours remaining, 207.519531 MB of memory in use. ENERGY: 3795000 582.2674 1760.9145 1722.1171 96.0189 -211861.7933 18022.2171 0.0000 0.0000 34358.1697 -155320.0885 297.9719 -189678.2582 -155219.7741 299.1155 -36.7463 -5.3210 560441.5497 4.5869 4.5528 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3795000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3795000 WRITING COORDINATES TO RESTART FILE AT STEP 3795000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3795000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3796000 213.514 55.5598 -91.2701 55.5596 93.4603 -71.9336 -91.2687 -71.9327 179.983 GPRESSURE: 3796000 228.015 45.2909 -60.4688 12.489 152.731 -56.7219 -94.8632 -7.24482 212.484 PRESSAVG: 3796000 4.33678 1.00834 -5.73203 1.00838 -25.7648 -19.0539 -5.73202 -19.0539 5.78729 GPRESSAVG: 3796000 4.22696 0.618897 -5.18734 1.35722 -25.5567 -19.0219 -6.12917 -18.879 5.61904 TIMING: 3796000 CPU: 9937.27, 0.00258439/step Wall: 9937.27, 0.00258439/step, 4.45376 hours remaining, 207.519531 MB of memory in use. ENERGY: 3796000 614.6892 1816.5933 1715.6278 108.9944 -212613.4022 18581.3031 0.0000 0.0000 34526.4205 -155249.7738 299.4310 -189776.1943 -155162.6662 299.6560 162.3190 197.7435 561549.5314 -5.2136 -5.2369 LDB: ============= START OF LOAD BALANCING ============== 9941.19 LDB: ============== END OF LOAD BALANCING =============== 9941.19 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9941.19 LDB: ============= START OF LOAD BALANCING ============== 9941.45 LDB: Largest compute 5839 load 0.023823 is 19.9% of average load 0.119670 LDB: Average compute 0.001340 is 1.1% of average load 0.119670 LDB: TIME 9941.45 LOAD: AVG 0.11967 MAX 0.163702 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.77 MB LDB: TIME 9941.46 LOAD: AVG 0.11967 MAX 0.163702 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.977 MB LDB: TIME 9941.46 LOAD: AVG 0.11967 MAX 0.163702 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.977 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9941.46 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9941.46 PRESSURE: 3797000 -160.779 63.858 22.8189 63.8586 -89.2509 28.0654 22.8181 28.0664 -186.073 GPRESSURE: 3797000 -113.41 62.9957 34.5002 71.6254 -82.3575 -25.7134 -36.1154 102.655 -132.076 PRESSAVG: 3797000 9.11902 -21.6494 44.971 -21.6494 16.655 -12.7823 44.971 -12.7822 -7.33644 GPRESSAVG: 3797000 9.23624 -21.6909 44.2222 -21.5122 16.6263 -12.9632 45.3564 -12.8284 -7.47716 TIMING: 3797000 CPU: 9939.85, 0.00258755/step Wall: 9939.85, 0.00258755/step, 4.45849 hours remaining, 207.730469 MB of memory in use. ENERGY: 3797000 603.9093 1771.5244 1729.5871 111.5144 -212183.8195 18254.1651 0.0000 0.0000 34653.9950 -155059.1241 300.5374 -189713.1191 -154959.4232 299.8443 -145.3676 -109.2812 563846.9804 6.1459 6.1285 PRESSURE: 3798000 -65.3387 -8.96932 167.414 -8.96972 -8.7287 130.552 167.415 130.552 -17.2711 GPRESSURE: 3798000 -41.919 -45.9875 192.231 -62.1556 5.41369 141.221 197.076 75.3238 34.0788 PRESSAVG: 3798000 -5.98916 3.57289 -9.82503 3.5729 9.30346 36.8443 -9.82501 36.8444 6.87551 GPRESSAVG: 3798000 -5.94178 3.80281 -9.76773 3.59994 9.32915 37.1639 -10.13 36.5171 6.78172 TIMING: 3798000 CPU: 9942.42, 0.00257014/step Wall: 9942.42, 0.00257014/step, 4.42778 hours remaining, 207.933594 MB of memory in use. ENERGY: 3798000 568.6640 1840.3238 1731.5150 94.1577 -211888.4944 18202.1600 0.0000 0.0000 34534.4404 -154917.2336 299.5006 -189451.6740 -154820.6071 300.2470 -30.4462 -0.8088 561818.4668 3.3966 3.3897 PRESSURE: 3799000 -43.1221 -90.5645 -141.476 -90.5641 -179.344 -20.9514 -141.476 -20.9514 -115.88 GPRESSURE: 3799000 -42.4206 -5.85718 -118.555 -105.748 -100.1 34.2623 -149.262 -2.87736 -80.6652 PRESSAVG: 3799000 -9.7329 -5.50343 -12.4172 -5.50342 49.8785 7.62873 -12.4172 7.62871 -31.6682 GPRESSAVG: 3799000 -9.59358 -5.37644 -12.3888 -6.04549 49.4152 7.62944 -12.2786 7.81998 -31.2851 TIMING: 3799000 CPU: 9945, 0.00257234/step Wall: 9945, 0.00257234/step, 4.43085 hours remaining, 207.933594 MB of memory in use. ENERGY: 3799000 575.1528 1832.6873 1742.6935 91.7070 -212319.7157 18211.4533 0.0000 0.0000 34444.7258 -155421.2961 298.7225 -189866.0219 -155329.3255 299.6274 -112.7819 -74.3952 564066.1467 2.8258 2.8455 PRESSURE: 3800000 131.992 60.0717 -47.4689 60.0709 33.0732 -10.9705 -47.4694 -10.9701 234.12 GPRESSURE: 3800000 180.855 118.344 -29.1065 89.6112 68.6565 92.85 -120.593 6.27808 256.321 PRESSAVG: 3800000 13.5543 5.29424 -4.7701 5.29427 13.2022 9.26805 -4.77007 9.26808 -17.9669 GPRESSAVG: 3800000 13.3576 5.06402 -4.642 5.43999 13.0905 9.16377 -5.02943 9.24211 -17.85 TIMING: 3800000 CPU: 9947.57, 0.00257904/step Wall: 9947.57, 0.00257904/step, 4.44168 hours remaining, 207.933594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3800000 558.3661 1744.0867 1727.3011 93.5234 -212390.7694 18464.4799 0.0000 0.0000 34426.9061 -155376.1061 298.5680 -189803.0122 -155280.7637 299.0492 133.0615 168.6108 561062.9793 2.9299 2.8660 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3800000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3800000 WRITING COORDINATES TO RESTART FILE AT STEP 3800000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3800000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 9951.52 LDB: ============== END OF LOAD BALANCING =============== 9951.52 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9951.52 LDB: ============= START OF LOAD BALANCING ============== 9951.78 LDB: Largest compute 5840 load 0.024455 is 20.4% of average load 0.119663 LDB: Average compute 0.001344 is 1.1% of average load 0.119663 LDB: TIME 9951.78 LOAD: AVG 0.119663 MAX 0.161401 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.391 MB LDB: TIME 9951.78 LOAD: AVG 0.119663 MAX 0.161401 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.469 MB LDB: TIME 9951.78 LOAD: AVG 0.119663 MAX 0.161401 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.469 MB LDB: ============== END OF LOAD BALANCING =============== 9951.79 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9951.79 PRESSURE: 3801000 197.694 -15.6432 154.904 -15.6431 289.824 49.854 154.903 49.8531 4.62471 GPRESSURE: 3801000 272.105 -19.9807 142.548 -79.5701 308.421 -42.3039 72.5687 197.259 19.371 PRESSAVG: 3801000 -4.01874 39.6664 22.0525 39.6664 -0.187463 9.39502 22.0525 9.39507 11.989 GPRESSAVG: 3801000 -3.61947 39.6646 22.3741 40.1847 -0.141978 9.10464 22.2281 9.62095 11.6311 TIMING: 3801000 CPU: 9950.19, 0.00261138/step Wall: 9950.19, 0.00261138/step, 4.49665 hours remaining, 207.171875 MB of memory in use. ENERGY: 3801000 577.8905 1722.3411 1731.3183 109.0936 -213055.5382 18579.5030 0.0000 0.0000 34553.9886 -155781.4033 299.6701 -190335.3918 -155691.7425 298.5967 164.0476 199.9656 561644.9702 2.5943 2.6232 PRESSURE: 3802000 26.6143 107.233 -40.5746 107.233 0.46918 46.1786 -40.5734 46.179 -122.146 GPRESSURE: 3802000 3.76172 52.3625 -10.3352 80.8815 67.3444 37.7654 -153.599 52.7364 -62.8726 PRESSAVG: 3802000 -50.0645 -13.1501 30.6042 -13.1501 25.8412 -43.6201 30.6042 -43.6201 11.773 GPRESSAVG: 3802000 -50.3804 -13.2045 30.149 -13.5861 25.8306 -43.5436 30.8214 -43.7133 11.9075 TIMING: 3802000 CPU: 9952.77, 0.00258073/step Wall: 9952.77, 0.00258073/step, 4.44316 hours remaining, 207.375000 MB of memory in use. ENERGY: 3802000 602.1829 1796.9982 1717.6129 114.7901 -212380.8020 18283.1206 0.0000 0.0000 34214.4826 -155651.6146 296.7257 -189866.0972 -155557.1450 297.9754 -31.6874 2.7445 561966.4023 -4.1501 -4.2141 PRESSURE: 3803000 -159.633 35.7789 181.395 35.779 -164.353 -28.1838 181.395 -28.1852 -249.038 GPRESSURE: 3803000 -140.186 95.4961 198.414 16.5247 -101.359 -67.1113 155.14 12.0817 -234.551 PRESSAVG: 3803000 -42.1179 20.1619 -7.58992 20.1619 43.4742 -22.6801 -7.58996 -22.6801 -8.67209 GPRESSAVG: 3803000 -42.2543 20.5192 -7.22839 20.6549 43.8275 -22.3868 -7.53938 -22.4475 -8.66383 TIMING: 3803000 CPU: 9955.35, 0.00258381/step Wall: 9955.35, 0.00258381/step, 4.44775 hours remaining, 207.593750 MB of memory in use. ENERGY: 3803000 638.4036 1796.6353 1689.6793 93.5158 -211951.7517 17984.4364 0.0000 0.0000 34405.6047 -155343.4765 298.3832 -189749.0812 -155245.0602 299.1709 -191.0079 -158.6985 563036.4711 -2.4386 -2.3635 PRESSURE: 3804000 11.6071 166.902 -60.8591 166.902 -186.494 -7.62176 -60.8591 -7.62242 138.339 GPRESSURE: 3804000 84.914 70.5525 -5.6672 184.456 -193.045 24.8084 -101.277 -37.584 171.624 PRESSAVG: 3804000 14.4491 -4.43445 6.33946 -4.43444 11.5827 -11.4532 6.33948 -11.4532 -29.3695 GPRESSAVG: 3804000 14.6873 -4.95207 6.31984 -4.48812 11.526 -11.6709 6.61513 -11.3608 -29.4373 TIMING: 3804000 CPU: 9957.93, 0.00258211/step Wall: 9957.93, 0.00258211/step, 4.4441 hours remaining, 207.593750 MB of memory in use. ENERGY: 3804000 591.8877 1785.0782 1705.8311 98.4502 -212217.7907 18192.4848 0.0000 0.0000 34544.0930 -155299.9658 299.5843 -189844.0588 -155204.0280 299.0747 -12.1826 21.1642 562004.0760 -1.1126 -1.0747 LDB: ============= START OF LOAD BALANCING ============== 9961.86 LDB: ============== END OF LOAD BALANCING =============== 9961.86 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9961.86 LDB: ============= START OF LOAD BALANCING ============== 9962.12 LDB: Largest compute 5839 load 0.023335 is 19.5% of average load 0.119601 LDB: Average compute 0.001344 is 1.1% of average load 0.119601 LDB: TIME 9962.12 LOAD: AVG 0.119601 MAX 0.159957 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.445 MB LDB: TIME 9962.12 LOAD: AVG 0.119601 MAX 0.159957 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.691 MB LDB: TIME 9962.12 LOAD: AVG 0.119601 MAX 0.159957 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.691 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9962.13 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9962.13 PRESSURE: 3805000 32.4433 110.767 9.55808 110.766 20.1666 -53.8037 9.55779 -53.8036 -137.188 GPRESSURE: 3805000 53.9543 83.011 24.6624 106.903 27.4215 -21.7963 2.72212 -85.0418 -66.633 PRESSAVG: 3805000 -1.04357 29.4996 11.4233 29.4996 -2.17355 -10.0681 11.4233 -10.0681 21.4005 GPRESSAVG: 3805000 -0.929431 29.8022 11.3274 29.2409 -2.19004 -9.96645 11.5101 -9.86866 21.3169 TIMING: 3805000 CPU: 9960.52, 0.00258881/step Wall: 9960.52, 0.00258881/step, 4.45491 hours remaining, 208.578125 MB of memory in use. ENERGY: 3805000 601.9332 1743.2655 1725.4195 97.8089 -212457.8829 18250.7559 0.0000 0.0000 34469.3120 -155569.3878 298.9357 -190038.6998 -155474.1956 299.1114 -28.1928 4.9143 560184.0264 6.0611 6.0658 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3805000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3805000 WRITING COORDINATES TO RESTART FILE AT STEP 3805000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3805000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3806000 82.3917 -33.9631 21.616 -33.9644 15.8224 21.752 21.6161 21.7514 55.2966 GPRESSURE: 3806000 124.456 -154.483 11.3006 23.5945 49.7855 12.8813 23.8812 52.8836 80.1637 PRESSAVG: 3806000 20.492 -0.815502 3.13321 -0.815474 -6.76698 -9.45134 3.13325 -9.45137 -7.15896 GPRESSAVG: 3806000 20.3429 -1.25713 3.33 -0.52968 -6.62789 -9.51257 3.04716 -9.71726 -7.06751 TIMING: 3806000 CPU: 9963.18, 0.00265492/step Wall: 9963.18, 0.00265492/step, 4.56793 hours remaining, 208.648438 MB of memory in use. ENERGY: 3806000 611.4310 1792.8111 1734.9665 108.1618 -212424.1110 18446.2738 0.0000 0.0000 34484.6977 -155245.7691 299.0692 -189730.4668 -155160.9650 299.2791 51.1702 84.8018 563290.3286 2.1887 2.2158 PRESSURE: 3807000 36.8457 66.93 -68.1632 66.9312 -185.862 -34.8552 -68.1628 -34.8552 -140.794 GPRESSURE: 3807000 67.1401 49.647 0.20413 71.1046 -145.882 -89.0789 -85.0389 89.1778 -110.997 PRESSAVG: 3807000 18.2693 -1.54931 2.55635 -1.5493 -15.2525 7.76402 2.55635 7.76403 -13.3197 GPRESSAVG: 3807000 18.306 -1.17942 2.57045 -1.98553 -15.077 7.65169 2.29096 7.86747 -13.2257 TIMING: 3807000 CPU: 9965.76, 0.00258648/step Wall: 9965.76, 0.00258648/step, 4.44947 hours remaining, 208.648438 MB of memory in use. ENERGY: 3807000 583.2818 1837.7729 1718.3609 96.4794 -211804.2083 17985.8147 0.0000 0.0000 34496.3514 -155086.1472 299.1702 -189582.4986 -154996.1028 299.5835 -96.6035 -63.2462 560889.8927 -3.4343 -3.3322 PRESSURE: 3808000 -4.37866 102.179 100.278 102.178 123.252 21 100.277 20.9995 -140.739 GPRESSURE: 3808000 6.72533 67.6451 138.596 57.5367 116.743 -28.9699 125.233 26.4566 -62.9778 PRESSAVG: 3808000 26.5663 17.4846 -3.01748 17.4845 -24.2836 28.8544 -3.01747 28.8544 -22.8021 GPRESSAVG: 3808000 26.6984 17.5373 -3.44344 17.6918 -24.3763 28.6226 -2.70446 28.9281 -22.7839 TIMING: 3808000 CPU: 9968.35, 0.00258286/step Wall: 9968.35, 0.00258286/step, 4.44252 hours remaining, 208.648438 MB of memory in use. ENERGY: 3808000 593.9435 1801.0651 1750.1294 103.0660 -212149.9902 18140.9665 0.0000 0.0000 34478.7886 -155282.0310 299.0179 -189760.8196 -155189.7859 299.6246 -7.2886 20.1636 561945.2841 -6.8398 -6.8206 LDB: ============= START OF LOAD BALANCING ============== 9972.27 LDB: ============== END OF LOAD BALANCING =============== 9972.27 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9972.27 LDB: ============= START OF LOAD BALANCING ============== 9972.53 LDB: Largest compute 5839 load 0.023295 is 19.5% of average load 0.119690 LDB: Average compute 0.001344 is 1.1% of average load 0.119690 LDB: TIME 9972.53 LOAD: AVG 0.11969 MAX 0.163112 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.477 MB LDB: TIME 9972.53 LOAD: AVG 0.11969 MAX 0.163112 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.551 MB LDB: TIME 9972.53 LOAD: AVG 0.11969 MAX 0.163112 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.551 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9972.54 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9972.54 PRESSURE: 3809000 202.259 25.6485 -78.7802 25.6497 -86.2534 -36.2159 -78.7811 -36.2168 51.0589 GPRESSURE: 3809000 188.686 -23.2397 -65.5698 62.3831 -47.2832 -5.83716 -75.4089 -5.35731 123.685 PRESSAVG: 3809000 -21.3526 -17.292 -15.4835 -17.292 -16.9665 -26.2974 -15.4835 -26.2974 38.6556 GPRESSAVG: 3809000 -21.2236 -17.2744 -15.1117 -17.6583 -16.9797 -25.7974 -15.4349 -26.6449 38.3618 TIMING: 3809000 CPU: 9970.94, 0.00259295/step Wall: 9970.94, 0.00259295/step, 4.45915 hours remaining, 208.703125 MB of memory in use. ENERGY: 3809000 601.0201 1778.6617 1722.5302 102.4820 -212801.0030 18399.1194 0.0000 0.0000 34497.4213 -155699.7685 299.1795 -190197.1897 -155603.2916 298.4754 55.6880 88.3627 561101.2860 0.1122 0.0529 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3810000 WRITING COORDINATES TO RESTART FILE AT STEP 3810000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3810000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3810000 -30.2411 73.755 208.935 73.7554 139.367 142.914 208.936 142.916 253.006 GPRESSURE: 3810000 112.307 72.1504 228.965 109.86 153.78 104.361 188.769 111.406 193.003 PRESSAVG: 3810000 -3.17027 -22.8081 -7.04566 -22.8082 -31.1698 18.9337 -7.04568 18.9337 29.4327 GPRESSAVG: 3810000 -3.17602 -22.7964 -7.09216 -22.6736 -31.2924 19.0542 -7.04176 18.6277 29.2754 TIMING: 3810000 CPU: 9976.37, 0.00542911/step Wall: 9976.37, 0.00542911/step, 9.33505 hours remaining, 209.031250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3810000 628.3326 1824.0600 1741.2510 95.0232 -212586.4169 18460.2065 0.0000 0.0000 34216.7177 -155620.8257 296.7451 -189837.5435 -155530.2174 298.2993 120.7106 153.0299 561915.8510 -1.6358 -1.7310 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3810000 PRESSURE: 3811000 -200.184 -104.909 -122.701 -104.909 155.821 -49.7525 -122.701 -49.7533 -229.543 GPRESSURE: 3811000 -157.206 -138.573 -27.0733 -125.433 174.227 -48.2222 -130.884 -125.814 -196.6 PRESSAVG: 3811000 -1.13601 15.3715 39.8096 15.3715 -12.5605 -6.87979 39.8096 -6.87981 21.7184 GPRESSAVG: 3811000 -1.31953 15.4995 39.7609 15.6542 -12.5632 -6.87811 39.9078 -7.11773 21.7981 TIMING: 3811000 CPU: 9978.95, 0.00258494/step Wall: 9978.95, 0.00258494/step, 4.44395 hours remaining, 209.031250 MB of memory in use. ENERGY: 3811000 631.3952 1769.4215 1730.6417 102.8757 -212613.1877 18190.5823 0.0000 0.0000 34513.3354 -155674.9359 299.3175 -190188.2713 -155581.1484 298.2498 -91.3020 -59.8594 560521.5980 2.6739 2.6385 PRESSURE: 3812000 177.024 154.098 -145.815 154.098 161.31 18.3881 -145.815 18.3869 11.446 GPRESSURE: 3812000 216.075 130.686 -121.839 232.924 204.127 62.3412 -98.8635 26.9317 22.9732 PRESSAVG: 3812000 -35.2808 12.8851 -6.68193 12.8851 12.793 15.5446 -6.68192 15.5447 35.7285 GPRESSAVG: 3812000 -35.0706 12.7906 -6.64657 12.9919 12.7793 15.4843 -6.65866 15.9237 35.5389 TIMING: 3812000 CPU: 9981.53, 0.00258066/step Wall: 9981.53, 0.00258066/step, 4.43586 hours remaining, 209.031250 MB of memory in use. ENERGY: 3812000 587.8501 1795.9414 1738.0986 94.4071 -212722.8882 18441.0098 0.0000 0.0000 34271.7714 -155793.8098 297.2226 -190065.5812 -155700.5403 298.5287 116.5934 147.7252 561407.4975 4.4136 4.4159 LDB: ============= START OF LOAD BALANCING ============== 9985.46 LDB: ============== END OF LOAD BALANCING =============== 9985.46 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9985.46 LDB: ============= START OF LOAD BALANCING ============== 9985.72 LDB: Largest compute 5840 load 0.024195 is 20.2% of average load 0.119644 LDB: Average compute 0.001352 is 1.1% of average load 0.119644 LDB: TIME 9985.72 LOAD: AVG 0.119644 MAX 0.161454 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.18 MB LDB: TIME 9985.72 LOAD: AVG 0.119644 MAX 0.161454 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.258 MB LDB: TIME 9985.72 LOAD: AVG 0.119644 MAX 0.161454 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.258 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9985.73 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9985.73 PRESSURE: 3813000 171.289 -63.4535 -70.2265 -63.4536 -96.4958 67.3581 -70.2263 67.3585 204.462 GPRESSURE: 3813000 168.123 -96.0812 -59.4179 -35.691 -13.3249 28.2919 -102.71 69.24 208.9 PRESSAVG: 3813000 5.03896 -18.2871 -2.0184 -18.2872 2.1658 -19.4769 -2.01842 -19.4769 2.46747 GPRESSAVG: 3813000 5.19328 -18.341 -2.29423 -18.1574 2.40058 -19.7064 -2.17762 -19.6303 2.50206 TIMING: 3813000 CPU: 9984.12, 0.00258834/step Wall: 9984.12, 0.00258834/step, 4.44835 hours remaining, 208.406250 MB of memory in use. ENERGY: 3813000 605.3342 1770.5522 1706.1820 107.7108 -212985.9771 18612.9137 0.0000 0.0000 34248.8135 -155934.4707 297.0235 -190183.2842 -155853.1357 298.1601 93.0850 121.2326 560231.0430 3.2241 3.3653 PRESSURE: 3814000 241.993 70.7513 -59.6809 70.7505 76.9307 20.5026 -59.6817 20.503 89.4525 GPRESSURE: 3814000 309.64 36.7224 -39.5133 104.408 141.269 44.5844 -86.6882 18.1985 46.9111 PRESSAVG: 3814000 -19.8785 -11.4911 -8.26173 -11.4911 33.4997 29.5435 -8.26172 29.5436 3.17473 GPRESSAVG: 3814000 -19.7608 -11.6829 -8.11906 -11.6506 33.5644 29.6908 -8.44674 29.7416 3.03496 TIMING: 3814000 CPU: 9986.7, 0.00257738/step Wall: 9986.7, 0.00257738/step, 4.4288 hours remaining, 208.406250 MB of memory in use. ENERGY: 3814000 592.6479 1782.9388 1736.1889 92.6892 -212720.6685 18399.8931 0.0000 0.0000 34233.6903 -155882.6204 296.8923 -190116.3107 -155800.0784 298.4430 136.1252 165.9400 558741.0993 5.5986 5.6128 PRESSURE: 3815000 -5.7146 -61.9292 -61.9016 -61.929 -47.4469 -108.685 -61.9024 -108.685 -23.1125 GPRESSURE: 3815000 62.9914 -20.8463 -27.9915 -143.016 -27.7053 -127.707 -92.0411 -99.9232 -14.3436 PRESSAVG: 3815000 -21.4871 -11.9977 -26.6595 -11.9977 -5.34861 -30.5747 -26.6595 -30.5747 6.3231 GPRESSAVG: 3815000 -21.6166 -11.7693 -27.0562 -12.1087 -5.25027 -30.6478 -26.9777 -30.7192 6.54436 TIMING: 3815000 CPU: 9989.28, 0.00257785/step Wall: 9989.28, 0.00257785/step, 4.42888 hours remaining, 208.390625 MB of memory in use. ENERGY: 3815000 592.3779 1763.2734 1715.3611 97.0604 -212322.7896 18220.8445 0.0000 0.0000 34567.5085 -155366.3637 299.7874 -189933.8722 -155272.7144 298.4563 -25.4247 6.9808 561691.0104 -6.8375 -6.7742 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3815000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3815000 WRITING COORDINATES TO RESTART FILE AT STEP 3815000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3815000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3816000 -139.623 -26.4042 -139.184 -26.4047 -98.5988 221.988 -139.185 221.988 -303.827 GPRESSURE: 3816000 -82.8099 -57.7771 -144.946 42.2177 -131.021 196.098 -183.841 150.708 -244.331 PRESSAVG: 3816000 -8.19504 -6.05954 -4.45821 -6.05957 -1.44843 8.29127 -4.45818 8.29129 29.6921 GPRESSAVG: 3816000 -7.76318 -6.2705 -4.30832 -5.7854 -1.52501 8.58001 -3.85917 7.96258 29.309 TIMING: 3816000 CPU: 9991.87, 0.00259505/step Wall: 9991.87, 0.00259505/step, 4.45772 hours remaining, 208.406250 MB of memory in use. ENERGY: 3816000 587.3407 1739.3072 1722.7335 86.6806 -212187.4089 17983.7550 0.0000 0.0000 34477.1090 -155590.4830 299.0034 -190067.5920 -155498.9600 298.5032 -180.6827 -152.7206 562857.1711 6.6829 6.6736 LDB: ============= START OF LOAD BALANCING ============== 9995.8 LDB: ============== END OF LOAD BALANCING =============== 9995.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9995.8 LDB: ============= START OF LOAD BALANCING ============== 9996.06 LDB: Largest compute 5839 load 0.022707 is 19.0% of average load 0.119646 LDB: Average compute 0.001340 is 1.1% of average load 0.119646 LDB: TIME 9996.06 LOAD: AVG 0.119646 MAX 0.162625 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.285 MB LDB: TIME 9996.06 LOAD: AVG 0.119646 MAX 0.162625 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.355 MB LDB: TIME 9996.06 LOAD: AVG 0.119646 MAX 0.162625 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.355 MB LDB: ============== END OF LOAD BALANCING =============== 9996.06 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9996.07 PRESSURE: 3817000 -42.5491 -87.3108 -169.04 -87.312 25.7121 -3.42276 -169.04 -3.42226 126.436 GPRESSURE: 3817000 -14.6318 -65.5049 -129.928 -31.8327 79.392 58.5051 -179.66 -42.3479 151.424 PRESSAVG: 3817000 4.19438 -8.43175 -43.299 -8.43177 -9.43451 -10.8767 -43.2989 -10.8767 18.1616 GPRESSAVG: 3817000 4.50949 -8.21762 -43.2193 -8.62125 -9.45655 -10.9778 -43.6789 -11.0147 17.9689 TIMING: 3817000 CPU: 9994.46, 0.00258383/step Wall: 9994.46, 0.00258383/step, 4.43773 hours remaining, 207.003906 MB of memory in use. ENERGY: 3817000 642.6339 1770.4457 1716.4122 88.1799 -212494.5522 18510.6471 0.0000 0.0000 34500.4512 -155265.7822 299.2058 -189766.2333 -155175.0772 298.6468 36.5330 72.0615 560726.9167 4.3072 4.3406 PRESSURE: 3818000 -185.79 -267.644 -108.222 -267.643 189.719 -144.565 -108.223 -144.566 -35.6134 GPRESSURE: 3818000 -132.869 -303.042 -81.9468 -230.358 167.402 -98.2207 -16.5648 -227.479 28.6751 PRESSAVG: 3818000 9.80808 -9.41826 -1.93671 -9.41827 14.1887 -17.5878 -1.93672 -17.5878 -32.3874 GPRESSAVG: 3818000 9.36009 -9.64485 -1.96606 -9.52783 14.2926 -17.4296 -1.91074 -17.5526 -32.1979 TIMING: 3818000 CPU: 9997.02, 0.00256698/step Wall: 9997.02, 0.00256698/step, 4.40807 hours remaining, 206.992188 MB of memory in use. ENERGY: 3818000 598.7739 1748.7014 1711.1629 99.0513 -212181.7605 18302.6821 0.0000 0.0000 34454.7751 -155266.6139 298.8097 -189721.3890 -155177.0287 299.6228 -10.5616 21.0691 562370.5383 -2.7969 -2.8484 PRESSURE: 3819000 -63.7646 35.6911 -47.9147 35.6915 -102.989 -82.8394 -47.9139 -82.8389 30.4989 GPRESSURE: 3819000 -25.5867 5.87388 -58.5862 123.265 -47.1681 -81.1164 -113.517 -89.6311 29.1078 PRESSAVG: 3819000 -29.3558 -49.7714 -35.6916 -49.7714 -17.2362 -22.3663 -35.6916 -22.3664 42.3829 GPRESSAVG: 3819000 -29.1855 -49.7951 -35.5512 -49.4515 -17.3991 -22.6919 -36.0208 -22.0843 42.5563 TIMING: 3819000 CPU: 9999.6, 0.00257254/step Wall: 9999.6, 0.00257254/step, 4.41691 hours remaining, 207.003906 MB of memory in use. ENERGY: 3819000 589.5126 1824.0564 1714.9459 100.7111 -212487.4219 18253.9557 0.0000 0.0000 34485.3295 -155518.9107 299.0747 -190004.2402 -155418.4096 298.6447 -45.4182 -14.5490 562134.8994 -1.4030 -1.3428 PRESSURE: 3820000 27.7084 -16.2583 -135.954 -16.2577 150.675 -35.5301 -135.954 -35.5318 -42.0893 GPRESSURE: 3820000 67.9399 104.67 -81.8138 10.6134 183.115 13.6661 -127.988 -81.5526 -15.9227 PRESSAVG: 3820000 3.87072 22.3158 -8.27781 22.3158 -11.5806 -26.9163 -8.27783 -26.9163 2.63554 GPRESSAVG: 3820000 4.19652 21.9471 -8.46032 22.1409 -11.703 -26.8801 -7.74437 -27.3597 2.5751 TIMING: 3820000 CPU: 10002.2, 0.00257474/step Wall: 10002.2, 0.00257474/step, 4.41997 hours remaining, 207.003906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3820000 596.8813 1840.8135 1707.2802 103.9649 -212507.2756 18276.3233 0.0000 0.0000 34373.8045 -155608.2079 298.1075 -189982.0124 -155515.4870 298.7854 45.4314 78.3774 560451.7677 -1.6914 -1.6438 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3820000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3820000 WRITING COORDINATES TO RESTART FILE AT STEP 3820000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3820000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 10006.2 LDB: ============== END OF LOAD BALANCING =============== 10006.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10006.2 LDB: ============= START OF LOAD BALANCING ============== 10006.4 LDB: Largest compute 5840 load 0.023837 is 19.9% of average load 0.119698 LDB: Average compute 0.001349 is 1.1% of average load 0.119698 LDB: TIME 10006.4 LOAD: AVG 0.119698 MAX 0.161962 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.215 MB LDB: TIME 10006.4 LOAD: AVG 0.119698 MAX 0.161962 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.367 MB LDB: TIME 10006.4 LOAD: AVG 0.119698 MAX 0.161962 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.367 MB LDB: ============== END OF LOAD BALANCING =============== 10006.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10006.4 PRESSURE: 3821000 8.77885 30.7111 20.7016 30.7102 -191.494 17.8401 20.7017 17.8378 181.037 GPRESSURE: 3821000 40.0929 45.5834 -32.593 13.4031 -135.531 28.9381 65.7985 -4.45785 194.053 PRESSAVG: 3821000 -0.869907 18.1895 34.3202 18.1895 33.712 -13.4668 34.3201 -13.4667 -29.3041 GPRESSAVG: 3821000 -0.994258 18.8039 33.9783 17.8901 34.0685 -13.5915 34.245 -12.9491 -29.2916 TIMING: 3821000 CPU: 10004.8, 0.00266517/step Wall: 10004.8, 0.00266517/step, 4.57448 hours remaining, 208.468750 MB of memory in use. ENERGY: 3821000 575.5446 1798.0512 1713.7441 97.2005 -212661.9851 18295.7860 0.0000 0.0000 34503.5720 -155678.0867 299.2329 -190181.6586 -155583.4815 298.7351 -0.5596 32.8714 561665.1557 1.1793 1.2609 PRESSURE: 3822000 -6.60188 -16.9236 20.3558 -16.9232 -110.978 -54.2318 20.3555 -54.2295 -112.792 GPRESSURE: 3822000 11.3929 2.87121 85.6711 -24.4219 -64.1348 -32.0864 -21.6965 -132.145 -71.6914 PRESSAVG: 3822000 -29.9955 24.3392 4.77823 24.3392 25.1536 1.75829 4.77825 1.75832 1.86207 GPRESSAVG: 3822000 -29.6948 24.4289 4.83625 24.4136 24.859 2.63619 4.82967 1.13948 1.78099 TIMING: 3822000 CPU: 10007.4, 0.00257511/step Wall: 10007.4, 0.00257511/step, 4.41917 hours remaining, 208.988281 MB of memory in use. ENERGY: 3822000 674.4580 1789.3681 1722.7692 97.3096 -212734.7387 18324.1368 0.0000 0.0000 34440.2570 -155686.4399 298.6838 -190126.6970 -155590.6568 298.8077 -76.7908 -41.4778 560370.3168 -0.9933 -1.0183 PRESSURE: 3823000 67.6314 14.3171 -38.074 14.3173 35.3079 14.886 -38.0743 14.8864 16.7125 GPRESSURE: 3823000 111.518 -1.22066 -27.3741 33.3108 97.1578 55.9182 -1.91314 -25.052 4.09534 PRESSAVG: 3823000 -33.2663 4.36454 10.7663 4.36455 30.1047 14.6321 10.7662 14.6321 6.09495 GPRESSAVG: 3823000 -33.4185 4.37181 10.9317 4.21411 29.9225 14.0318 10.822 15.0136 6.13034 TIMING: 3823000 CPU: 10010, 0.0025753/step Wall: 10010, 0.0025753/step, 4.41879 hours remaining, 208.988281 MB of memory in use. ENERGY: 3823000 560.3430 1800.6604 1721.6760 102.9206 -212397.0930 18194.5094 0.0000 0.0000 34489.0866 -155527.8970 299.1072 -190016.9836 -155433.7053 298.3567 39.8839 70.9237 562339.6502 0.9778 0.8781 PRESSURE: 3824000 394.109 -83.7117 -192.864 -83.7122 122.812 -25.138 -192.865 -25.1396 98.8022 GPRESSURE: 3824000 446.117 -133.157 -205.731 -68.256 181.503 -83.927 -197.893 10.5999 91.0802 PRESSAVG: 3824000 14.51 21.2332 -20.0519 21.2332 33.5583 5.80444 -20.0519 5.80449 -45.2765 GPRESSAVG: 3824000 14.4184 21.0645 -19.7825 20.905 33.6791 5.84296 -20.3798 6.13441 -45.3143 TIMING: 3824000 CPU: 10012.6, 0.00258232/step Wall: 10012.6, 0.00258232/step, 4.43011 hours remaining, 209.230469 MB of memory in use. ENERGY: 3824000 595.1118 1763.8739 1728.8783 99.8661 -212980.6388 18574.5398 0.0000 0.0000 34415.4827 -155802.8862 298.4689 -190218.3689 -155714.3821 298.2638 205.2411 239.5668 560827.2709 0.9306 0.9277 LDB: ============= START OF LOAD BALANCING ============== 10016.5 LDB: ============== END OF LOAD BALANCING =============== 10016.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10016.5 LDB: ============= START OF LOAD BALANCING ============== 10016.8 LDB: Largest compute 5840 load 0.024229 is 20.3% of average load 0.119621 LDB: Average compute 0.001348 is 1.1% of average load 0.119621 LDB: TIME 10016.8 LOAD: AVG 0.119621 MAX 0.161059 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.164 MB LDB: TIME 10016.8 LOAD: AVG 0.119621 MAX 0.161059 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.32 MB LDB: TIME 10016.8 LOAD: AVG 0.119621 MAX 0.161059 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.32 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10016.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10016.8 PRESSURE: 3825000 -228.936 2.8348 90.5726 2.8333 226.835 119.068 90.5733 119.066 75.1997 GPRESSURE: 3825000 -191.529 -4.4759 126.594 19.8128 218.684 103.711 99.3637 83.4467 138.373 PRESSAVG: 3825000 -31.0485 15.5146 -20.7135 15.5146 22.4651 -9.86732 -20.7136 -9.86737 18.9023 GPRESSAVG: 3825000 -31.1005 16.1032 -20.5915 15.843 22.9082 -9.64678 -20.9215 -10.1128 18.9727 TIMING: 3825000 CPU: 10015.2, 0.00259742/step Wall: 10015.2, 0.00259742/step, 4.4553 hours remaining, 208.593750 MB of memory in use. ENERGY: 3825000 564.7361 1867.5123 1677.8444 101.9380 -212500.6379 18274.1370 0.0000 0.0000 34340.8269 -155673.6433 297.8215 -190014.4702 -155577.9173 298.5549 24.3663 55.1761 561266.2944 3.4396 3.5935 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3825000 WRITING VELOCITIES TO RESTART FILE AT STEP 3825000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3825000 WRITING COORDINATES TO RESTART FILE AT STEP 3825000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3826000 -141.084 -46.3656 -45.0329 -46.3654 -253.962 67.4183 -45.0345 67.4186 -231.377 GPRESSURE: 3826000 -120.585 -62.6432 43.9571 -67.1153 -228.708 50.3164 -105.406 56.8996 -181.2 PRESSAVG: 3826000 -3.62453 0.443023 21.3443 0.443022 -15.2218 -8.76698 21.3443 -8.767 18.099 GPRESSAVG: 3826000 -3.56518 -0.269351 21.3753 0.48788 -15.1546 -8.83491 21.7026 -8.70462 18.2426 TIMING: 3826000 CPU: 10017.8, 0.00259679/step Wall: 10017.8, 0.00259679/step, 4.4535 hours remaining, 208.796875 MB of memory in use. ENERGY: 3826000 652.7584 1736.8370 1733.2480 108.3709 -212410.9879 18172.8804 0.0000 0.0000 34736.7103 -155270.1829 301.2548 -190006.8932 -155175.8427 298.8357 -208.8078 -176.8312 561467.0923 -0.2491 -0.1591 PRESSURE: 3827000 -52.6486 22.1258 -57.2416 22.1257 -288.574 -113.212 -57.2423 -113.211 -218.617 GPRESSURE: 3827000 0.326312 -91.5117 -47.9274 -35.4074 -235.091 -11.4596 -38.9298 -162.659 -230.312 PRESSAVG: 3827000 -14.0151 17.595 -23.6979 17.5951 -6.84853 6.41732 -23.6979 6.41726 23.1675 GPRESSAVG: 3827000 -13.8649 17.7338 -23.8911 17.1751 -7.23236 6.65099 -23.6662 6.69738 23.3793 TIMING: 3827000 CPU: 10020.3, 0.00258375/step Wall: 10020.3, 0.00258375/step, 4.43041 hours remaining, 209.000000 MB of memory in use. ENERGY: 3827000 610.6808 1750.6738 1710.8843 94.7233 -211828.4295 18006.7776 0.0000 0.0000 34429.9437 -155224.7459 298.5943 -189654.6897 -155131.9056 299.9823 -186.6131 -155.0257 564080.9142 0.7680 0.7607 PRESSURE: 3828000 49.8333 38.3914 271.71 38.3938 -74.9565 87.1044 271.709 87.1046 89.5405 GPRESSURE: 3828000 124.207 59.7564 302.551 48.186 -58.1953 109.044 226.928 3.46355 98.2737 PRESSAVG: 3828000 23.1395 -24.6499 4.31602 -24.6499 -32.4424 2.07946 4.31606 2.07945 22.7836 GPRESSAVG: 3828000 23.0694 -24.4176 4.5878 -24.7421 -32.222 2.14341 4.21395 1.7514 22.5083 TIMING: 3828000 CPU: 10022.9, 0.00258603/step Wall: 10022.9, 0.00258603/step, 4.43361 hours remaining, 209.000000 MB of memory in use. ENERGY: 3828000 632.1429 1734.9644 1711.7591 101.5525 -212103.7297 18362.2975 0.0000 0.0000 34497.3861 -155063.6272 299.1792 -189561.0133 -154971.5734 299.7375 21.4724 54.7618 562714.8777 4.4936 4.4519 LDB: ============= START OF LOAD BALANCING ============== 10026.9 LDB: ============== END OF LOAD BALANCING =============== 10026.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10026.9 LDB: ============= START OF LOAD BALANCING ============== 10027.1 LDB: Largest compute 5840 load 0.023388 is 19.5% of average load 0.119646 LDB: Average compute 0.001349 is 1.1% of average load 0.119646 LDB: TIME 10027.1 LOAD: AVG 0.119646 MAX 0.163511 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.141 MB LDB: TIME 10027.1 LOAD: AVG 0.119646 MAX 0.163511 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.344 MB LDB: TIME 10027.1 LOAD: AVG 0.119646 MAX 0.163511 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.344 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10027.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10027.1 PRESSURE: 3829000 28.9782 -132.776 36.1625 -132.776 44.3949 -85.6485 36.1631 -85.6476 -71.387 GPRESSURE: 3829000 48.8447 -34.675 -32.886 -198.866 2.37428 -131.537 74.7314 34.3731 45.7679 PRESSAVG: 3829000 -16.036 -18.664 33.6613 -18.6639 1.50552 -8.68448 33.6614 -8.68442 24.5279 GPRESSAVG: 3829000 -16.2175 -18.9645 33.5305 -18.6254 1.4743 -9.05709 33.4773 -8.2343 24.5165 TIMING: 3829000 CPU: 10025.5, 0.00259194/step Wall: 10025.5, 0.00259194/step, 4.44301 hours remaining, 207.550781 MB of memory in use. ENERGY: 3829000 597.7801 1798.1050 1723.8707 108.6863 -212372.1663 18248.3207 0.0000 0.0000 34456.0520 -155439.3515 298.8208 -189895.4035 -155346.9563 299.2633 0.6620 32.3290 561692.9640 3.3325 3.2578 PRESSURE: 3830000 -65.4732 33.0505 -66.9937 33.0498 121.289 147.775 -66.9957 147.775 -22.0544 GPRESSURE: 3830000 -45.4585 -32.5741 -80.0361 72.4693 180.903 64.9611 -68.0369 190.787 -0.043565 PRESSAVG: 3830000 -9.06488 -1.44326 -12.779 -1.44328 16.7296 -42.2761 -12.779 -42.2761 -8.95795 GPRESSAVG: 3830000 -8.62325 -1.55542 -12.6288 -1.21952 16.926 -42.1892 -12.6378 -42.5728 -9.21594 TIMING: 3830000 CPU: 10028.1, 0.00257845/step Wall: 10028.1, 0.00257845/step, 4.41918 hours remaining, 207.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3830000 556.8476 1819.9137 1717.6093 92.4697 -212426.6263 18344.5421 0.0000 0.0000 34696.5415 -155198.7025 300.9064 -189895.2439 -155104.5459 299.4077 11.2539 45.1338 561243.3818 -0.4311 -0.3044 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3830000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3830000 WRITING COORDINATES TO RESTART FILE AT STEP 3830000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3830000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3831000 -41.1396 4.5129 -73.8514 4.5123 222.004 -30.4667 -73.8513 -30.4662 85.0565 GPRESSURE: 3831000 -45.232 40.0876 -143.719 -23.4405 256.751 -35.9816 -113.382 -171.795 146.503 PRESSAVG: 3831000 -4.71121 2.78545 -13.162 2.78544 11.7989 -31.0579 -13.162 -31.0579 -8.96423 GPRESSAVG: 3831000 -4.67168 2.59203 -13.1145 3.1249 11.5416 -30.7886 -13.2473 -31.2893 -8.83081 TIMING: 3831000 CPU: 10030.7, 0.00259413/step Wall: 10030.7, 0.00259413/step, 4.44533 hours remaining, 207.820312 MB of memory in use. ENERGY: 3831000 600.4931 1745.9692 1713.3301 103.7784 -212262.3046 18298.1413 0.0000 0.0000 34389.8484 -155410.7443 298.2466 -189800.5927 -155315.4896 299.3115 88.6402 119.3407 561567.3272 -0.6255 -0.6536 PRESSURE: 3832000 -2.06887 -115.277 17.7106 -115.277 113.728 36.8684 17.711 36.8688 59.9939 GPRESSURE: 3832000 54.7844 -94.2994 70.4953 -66.5611 116.54 71.5313 53.2365 17.2769 96.2264 PRESSAVG: 3832000 -20.7576 10.2847 29.0521 10.2847 -11.9565 36.9188 29.0521 36.9188 32.4399 GPRESSAVG: 3832000 -20.9459 10.6811 29.0232 9.93904 -11.9934 37.1409 29.0883 36.9687 32.4892 TIMING: 3832000 CPU: 10033.3, 0.0025783/step Wall: 10033.3, 0.0025783/step, 4.41749 hours remaining, 207.820312 MB of memory in use. ENERGY: 3832000 607.7272 1735.9986 1726.5245 104.2461 -212140.9476 18288.5139 0.0000 0.0000 34555.3093 -155122.6280 299.6816 -189677.9373 -155035.7428 298.9248 57.2178 89.1838 562208.5239 -0.0914 -0.1500 LDB: ============= START OF LOAD BALANCING ============== 10037.2 LDB: ============== END OF LOAD BALANCING =============== 10037.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10037.2 LDB: ============= START OF LOAD BALANCING ============== 10037.5 LDB: Largest compute 5839 load 0.025360 is 21.2% of average load 0.119646 LDB: Average compute 0.001350 is 1.1% of average load 0.119646 LDB: TIME 10037.5 LOAD: AVG 0.119646 MAX 0.161985 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.363 MB LDB: TIME 10037.5 LOAD: AVG 0.119646 MAX 0.161985 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.363 MB LDB: TIME 10037.5 LOAD: AVG 0.119646 MAX 0.161985 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.363 MB LDB: ============== END OF LOAD BALANCING =============== 10037.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10037.5 PRESSURE: 3833000 99.551 138.908 -43.7391 138.909 67.2646 35.7442 -43.7392 35.7431 151.324 GPRESSURE: 3833000 156.14 82.3266 -69.2599 92.4188 101.026 3.80998 5.67825 102.841 166.233 PRESSAVG: 3833000 -23.3959 20.1091 18.192 20.1091 2.31562 18.2683 18.192 18.2682 18.2075 GPRESSAVG: 3833000 -23.116 20.1963 18.2146 19.7736 2.21197 17.7526 17.8392 18.5423 18.1698 TIMING: 3833000 CPU: 10035.9, 0.00258839/step Wall: 10035.9, 0.00258839/step, 4.43406 hours remaining, 207.390625 MB of memory in use. ENERGY: 3833000 613.8025 1825.7936 1698.3260 98.7476 -212398.1014 18367.5536 0.0000 0.0000 34527.1380 -155266.7401 299.4372 -189793.8781 -155176.6679 299.6525 106.0466 141.1330 561654.7246 -0.9576 -0.9114 PRESSURE: 3834000 -454.353 85.8057 172.204 85.8071 -87.691 -5.73253 172.204 -5.73316 -106.209 GPRESSURE: 3834000 -417.44 27.2798 136.151 82.4214 -61.7767 -57.7284 234.198 -22.1674 -78.6744 PRESSAVG: 3834000 -4.93821 40.9499 37.7402 40.9499 0.0793231 -19.7551 37.7402 -19.755 10.2233 GPRESSAVG: 3834000 -5.32073 40.9408 37.1603 41.3661 0.357876 -19.535 38.4 -19.5405 10.5898 TIMING: 3834000 CPU: 10038.4, 0.00257471/step Wall: 10038.4, 0.00257471/step, 4.40991 hours remaining, 207.648438 MB of memory in use. ENERGY: 3834000 609.3294 1766.0085 1749.7243 104.4841 -212357.5012 18138.4613 0.0000 0.0000 34339.7388 -155649.7548 297.8120 -189989.4936 -155550.2076 298.5879 -216.0842 -185.9637 561803.5223 1.7881 1.8756 PRESSURE: 3835000 133.479 -56.8893 -95.3016 -56.889 58.5916 -210.103 -95.3018 -210.104 -99.2523 GPRESSURE: 3835000 193.381 -142.549 -14.1079 50.961 80.0665 -202.44 -93.5593 -216.515 -84.7735 PRESSAVG: 3835000 -2.62473 3.54372 0.77844 3.54374 29.2469 9.25823 0.778467 9.25827 -32.1527 GPRESSAVG: 3835000 -2.55028 3.80616 1.15375 2.99832 28.778 9.43844 0.547439 8.81332 -31.996 TIMING: 3835000 CPU: 10041, 0.00258223/step Wall: 10041, 0.00258223/step, 4.42206 hours remaining, 207.875000 MB of memory in use. ENERGY: 3835000 594.3330 1772.6070 1698.7311 94.4336 -212005.0007 18183.2861 0.0000 0.0000 34425.9516 -155235.6584 298.5597 -189661.6100 -155147.7225 298.8234 30.9395 62.8914 561545.5682 -1.8435 -1.9228 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3835000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3835000 WRITING COORDINATES TO RESTART FILE AT STEP 3835000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3835000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3836000 -49.8745 96.5002 -43.933 96.4989 -353.616 -74.1617 -43.9335 -74.1621 -274.691 GPRESSURE: 3836000 -71.3932 91.9899 -9.78717 41.7196 -307.867 -83.9188 -15.1849 -5.63771 -211.603 PRESSAVG: 3836000 63.8589 5.31322 -16.9426 5.31322 -19.8114 -1.79313 -16.9427 -1.79315 -24.4201 GPRESSAVG: 3836000 63.9055 4.81858 -16.6825 5.69579 -19.7449 -2.00651 -16.9145 -1.54268 -24.5943 TIMING: 3836000 CPU: 10043.7, 0.0026482/step Wall: 10043.7, 0.0026482/step, 4.53431 hours remaining, 208.011719 MB of memory in use. ENERGY: 3836000 599.7445 1803.9181 1717.2418 103.8134 -211603.5272 17777.2093 0.0000 0.0000 34705.5351 -154896.0651 300.9844 -189601.6001 -154798.8577 300.0161 -226.0606 -196.9545 563283.8191 6.5424 6.5221 LDB: ============= START OF LOAD BALANCING ============== 10047.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 10047.6 LDB: =============== DONE WITH MIGRATION ================ 10047.6 LDB: ============= START OF LOAD BALANCING ============== 10047.9 LDB: Largest compute 5839 load 0.023015 is 19.2% of average load 0.119618 LDB: Average compute 0.001346 is 1.1% of average load 0.119618 LDB: TIME 10047.9 LOAD: AVG 0.119618 MAX 0.163648 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.879 MB LDB: TIME 10047.9 LOAD: AVG 0.119618 MAX 0.163648 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.082 MB LDB: TIME 10047.9 LOAD: AVG 0.119618 MAX 0.163648 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.082 MB LDB: ============== END OF LOAD BALANCING =============== 10047.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10047.9 PRESSURE: 3837000 284.527 -24.4919 40.3065 -24.4922 201.004 -106.426 40.3063 -106.426 95.0528 GPRESSURE: 3837000 325.915 -19.184 -15.9721 21.0298 206.134 -72.8945 67.1897 -145.49 151.538 PRESSAVG: 3837000 8.97354 11.8143 -11.421 11.8143 -8.12333 -0.898171 -11.421 -0.898163 6.20788 GPRESSAVG: 3837000 9.04752 12.2302 -11.9899 11.2311 -8.14995 -1.10475 -11.1888 -1.1408 6.14199 TIMING: 3837000 CPU: 10046.3, 0.00258797/step Wall: 10046.3, 0.00258797/step, 4.43045 hours remaining, 207.515625 MB of memory in use. ENERGY: 3837000 643.5037 1797.6782 1705.5847 95.3437 -212805.7509 18684.3039 0.0000 0.0000 34415.4388 -155463.8979 298.4685 -189879.3368 -155362.2112 299.3860 193.5282 227.8620 560040.5470 2.3527 2.3465 PRESSURE: 3838000 18.9431 33.2539 -97.085 33.2526 206.429 -97.3271 -97.0849 -97.3284 108.076 GPRESSURE: 3838000 95.4997 74.9647 -161.847 24.8507 230.685 -103.619 -43.4694 -64.3651 95.9924 PRESSAVG: 3838000 10.9787 1.6185 -13.5846 1.61851 -9.89674 3.30684 -13.5847 3.30685 16.3073 GPRESSAVG: 3838000 10.8972 1.49785 -13.4121 1.98827 -10.0814 3.54138 -13.8774 3.57363 16.3287 TIMING: 3838000 CPU: 10048.8, 0.00257941/step Wall: 10048.8, 0.00257941/step, 4.41508 hours remaining, 207.718750 MB of memory in use. ENERGY: 3838000 571.2245 1788.4551 1723.4486 101.4074 -212681.7965 18501.0686 0.0000 0.0000 34457.4161 -155538.7763 298.8326 -189996.1924 -155450.0910 298.6331 111.1492 140.7256 562165.8079 5.7964 5.7148 PRESSURE: 3839000 230.539 43.275 13.4742 43.2764 -208.021 -32.5346 13.4739 -32.5358 -39.6662 GPRESSURE: 3839000 263.098 -110.468 -65.5652 56.9535 -165.02 4.52765 18.8404 -42.5983 -20.8486 PRESSAVG: 3839000 16.7658 10.5849 -13.13 10.5849 -11.4582 -12.2567 -13.13 -12.2567 -23.1627 GPRESSAVG: 3839000 16.8409 10.2174 -13.2458 10.7835 -11.2115 -12.0615 -13.2137 -12.6987 -23.4115 TIMING: 3839000 CPU: 10051.4, 0.00258865/step Wall: 10051.4, 0.00258865/step, 4.43019 hours remaining, 207.718750 MB of memory in use. ENERGY: 3839000 626.7465 1792.5244 1713.5503 96.7623 -212377.4297 18331.6650 0.0000 0.0000 34212.6315 -155603.5497 296.7097 -189816.1812 -155508.8081 298.4272 -5.7163 25.7432 562270.2610 -5.9517 -5.9273 PRESSURE: 3840000 -114.369 -97.257 125.932 -97.2571 -25.8369 -6.77163 125.931 -6.77241 -121.311 GPRESSURE: 3840000 -127.344 -122.178 68.9922 -82.2686 52.223 -17.2226 79.1728 -31.9131 -90.3488 PRESSAVG: 3840000 -2.44443 -19.8018 -1.87954 -19.8018 -3.55644 -4.75605 -1.87951 -4.75605 0.159611 GPRESSAVG: 3840000 -2.28668 -19.8058 -1.24787 -19.7707 -3.5136 -4.63805 -2.28928 -4.646 -0.19834 TIMING: 3840000 CPU: 10054, 0.00257835/step Wall: 10054, 0.00257835/step, 4.41185 hours remaining, 207.718750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3840000 593.7474 1790.0944 1683.8261 109.0478 -212375.6185 18155.4075 0.0000 0.0000 34500.2730 -155543.2224 299.2043 -190043.4953 -155445.4340 298.7885 -87.1722 -55.1565 560601.6565 -1.9471 -1.9995 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3840000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3840000 WRITING COORDINATES TO RESTART FILE AT STEP 3840000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3840000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 10057.9 LDB: ============== END OF LOAD BALANCING =============== 10057.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10057.9 LDB: ============= START OF LOAD BALANCING ============== 10058.2 LDB: Largest compute 5839 load 0.023365 is 19.5% of average load 0.119583 LDB: Average compute 0.001344 is 1.1% of average load 0.119583 LDB: TIME 10058.2 LOAD: AVG 0.119583 MAX 0.162447 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.215 MB LDB: TIME 10058.2 LOAD: AVG 0.119583 MAX 0.162447 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.273 MB LDB: TIME 10058.2 LOAD: AVG 0.119583 MAX 0.162447 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.273 MB LDB: ============== END OF LOAD BALANCING =============== 10058.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10058.2 PRESSURE: 3841000 29.83 -6.48228 8.43801 -6.48054 -29.4395 -35.7144 8.43839 -35.7129 77.8136 GPRESSURE: 3841000 18.7821 83.8432 -26.7659 -43.5654 27.8433 -91.5789 91.132 -67.3534 126.757 PRESSAVG: 3841000 -1.72816 -29.7001 -0.914696 -29.7002 -17.4245 -5.66753 -0.914737 -5.66758 30.0242 GPRESSAVG: 3841000 -2.32182 -29.4913 -1.18575 -30.0444 -17.3959 -6.12693 -0.516005 -5.57422 30.2626 TIMING: 3841000 CPU: 10056.6, 0.00260566/step Wall: 10056.6, 0.00260566/step, 4.45784 hours remaining, 209.027344 MB of memory in use. ENERGY: 3841000 608.5845 1862.6889 1731.7110 108.2644 -212364.2511 18246.7571 0.0000 0.0000 34588.4432 -155217.8019 299.9689 -189806.2451 -155120.6484 299.3466 26.0680 57.7941 560206.4431 3.6238 3.5150 PRESSURE: 3842000 -63.5467 -46.7591 174.17 -46.7593 -22.2881 -17.8821 174.17 -17.8816 148.906 GPRESSURE: 3842000 -18.6187 -155.433 122.241 -76.8729 37.8047 48.783 149.277 -17.4849 143.448 PRESSAVG: 3842000 -37.1339 17.5568 -4.1081 17.5568 7.83328 11.1009 -4.10813 11.1009 21.8528 GPRESSAVG: 3842000 -37.2648 17.6051 -3.88554 17.6801 7.91909 11.1131 -3.96917 11.3913 21.6983 TIMING: 3842000 CPU: 10059.2, 0.00257428/step Wall: 10059.2, 0.00257428/step, 4.40345 hours remaining, 209.230469 MB of memory in use. ENERGY: 3842000 613.4571 1855.4783 1669.6429 92.6480 -212305.4845 18296.9660 0.0000 0.0000 34580.4708 -155196.8214 299.8998 -189777.2923 -155104.3440 299.4662 21.0236 54.2112 561564.5927 -2.4826 -2.5492 PRESSURE: 3843000 3.59375 -116.144 29.3307 -116.144 -163.97 -39.5041 29.3297 -39.5034 -162.344 GPRESSURE: 3843000 -34.8636 -45.5697 -3.9849 -217.768 -85.9386 -35.7321 109.492 -81.7564 -101.304 PRESSAVG: 3843000 -19.6711 1.47898 -23.4514 1.47901 25.0444 8.04207 -23.4514 8.04205 11.3497 GPRESSAVG: 3843000 -19.7804 1.59431 -23.5065 1.34332 24.9526 7.68318 -23.4768 7.7568 11.3102 TIMING: 3843000 CPU: 10061.8, 0.00257492/step Wall: 10061.8, 0.00257492/step, 4.40383 hours remaining, 209.230469 MB of memory in use. ENERGY: 3843000 612.8914 1780.9778 1724.0453 108.7598 -211998.5816 18066.7006 0.0000 0.0000 34576.7858 -155128.4207 299.8678 -189705.2065 -155033.4604 299.9776 -107.5734 -74.0355 562280.6497 5.5744 5.4942 PRESSURE: 3844000 -286.355 -91.5276 4.58167 -91.5274 1.44368 15.7909 4.58179 15.7919 -313.053 GPRESSURE: 3844000 -222.814 -33.1815 -1.11293 -146.431 -1.44234 29.0736 2.93732 17.0808 -274.082 PRESSAVG: 3844000 -8.04404 25.5394 -10.6452 25.5394 -11.9092 5.40207 -10.6452 5.40209 13.586 GPRESSAVG: 3844000 -7.94372 25.2975 -10.6939 26.0806 -11.8759 5.83163 -10.19 5.08572 13.7337 TIMING: 3844000 CPU: 10064.3, 0.00257954/step Wall: 10064.3, 0.00257954/step, 4.41101 hours remaining, 209.421875 MB of memory in use. ENERGY: 3844000 611.5011 1790.4239 1702.5255 91.0329 -211680.3304 17713.3684 0.0000 0.0000 34466.4109 -155305.0678 298.9106 -189771.4787 -155209.8346 299.5528 -199.3212 -166.1129 561308.9526 -2.1224 -2.0287 LDB: ============= START OF LOAD BALANCING ============== 10068.3 LDB: ============== END OF LOAD BALANCING =============== 10068.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10068.3 LDB: ============= START OF LOAD BALANCING ============== 10068.5 LDB: Largest compute 5839 load 0.023895 is 20.0% of average load 0.119667 LDB: Average compute 0.001347 is 1.1% of average load 0.119667 LDB: TIME 10068.5 LOAD: AVG 0.119667 MAX 0.162276 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.305 MB LDB: TIME 10068.5 LOAD: AVG 0.119667 MAX 0.162276 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.367 MB LDB: TIME 10068.5 LOAD: AVG 0.119667 MAX 0.162276 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.367 MB LDB: ============== END OF LOAD BALANCING =============== 10068.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10068.5 PRESSURE: 3845000 119.836 52.4044 -53.1806 52.4038 129.356 12.0896 -53.1798 12.09 -3.50911 GPRESSURE: 3845000 167.281 0.953863 -66.3333 -16.1256 150.24 -15.4097 31.4443 -32.9849 35.8855 PRESSAVG: 3845000 -21.9588 -4.19997 -3.38459 -4.19997 26.5988 4.27995 -3.38461 4.2799 14.3582 GPRESSAVG: 3845000 -22.1989 -3.9824 -3.19222 -4.38488 26.836 3.87861 -3.71108 4.6009 14.0002 TIMING: 3845000 CPU: 10066.9, 0.00259517/step Wall: 10066.9, 0.00259517/step, 4.43703 hours remaining, 207.003906 MB of memory in use. ENERGY: 3845000 593.2215 1800.1654 1707.1895 102.9677 -212585.1421 18419.6903 0.0000 0.0000 34631.1153 -155330.7924 300.3390 -189961.9077 -155237.3915 299.9219 81.8943 117.8020 561641.8241 6.3327 6.2124 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3845000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3845000 WRITING COORDINATES TO RESTART FILE AT STEP 3845000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3845000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3846000 -54.5432 -13.923 -297.158 -13.9219 136.82 -117.057 -297.157 -117.056 118.019 GPRESSURE: 3846000 -80.8232 -69.0699 -355.953 77.982 202.976 -113.258 -218.023 -89.0436 186.089 PRESSAVG: 3846000 8.24513 19.0037 -12.7061 19.0037 6.57438 -15.0012 -12.7062 -15.0012 -15.7077 GPRESSAVG: 3846000 8.47591 19.0426 -12.8919 19.1042 6.27117 -14.56 -12.8302 -15.1785 -15.2907 TIMING: 3846000 CPU: 10069.5, 0.0025923/step Wall: 10069.5, 0.0025923/step, 4.4314 hours remaining, 207.332031 MB of memory in use. ENERGY: 3846000 617.7502 1801.5959 1719.4881 108.0271 -212426.8638 18251.2855 0.0000 0.0000 34639.4164 -155289.3005 300.4110 -189928.7170 -155199.6195 299.3344 66.7652 102.7471 560888.0098 -0.2961 -0.1812 PRESSURE: 3847000 -7.80036 -11.4394 -172.296 -11.4404 -207.84 -147.858 -172.296 -147.856 -218.099 GPRESSURE: 3847000 23.5533 -124.74 -204.583 88.287 -173.682 16.8103 -106.224 -241.339 -166.134 PRESSAVG: 3847000 11.4096 16.3396 -38.2062 16.3396 6.9271 -12.5856 -38.2062 -12.5855 -11.4371 GPRESSAVG: 3847000 11.4096 16.1773 -38.6014 15.8183 7.03161 -12.7306 -38.1543 -12.2723 -11.5158 TIMING: 3847000 CPU: 10072.1, 0.00257663/step Wall: 10072.1, 0.00257663/step, 4.40388 hours remaining, 207.332031 MB of memory in use. ENERGY: 3847000 622.2612 1786.3777 1697.1679 98.6477 -211958.5232 17993.5559 0.0000 0.0000 34462.9968 -155297.5161 298.8810 -189760.5129 -155198.1968 299.8348 -144.5798 -105.4208 561755.1246 2.2999 2.3085 PRESSURE: 3848000 21.4603 38.7072 66.853 38.7065 13.303 64.4006 66.8515 64.4002 274.165 GPRESSURE: 3848000 57.3012 12.3069 15.6179 -8.08704 58.2331 91.7781 61.1431 31.4387 291.587 PRESSAVG: 3848000 -0.94016 33.4765 1.69582 33.4765 -24.1218 -4.09008 1.69579 -4.09007 42.0144 GPRESSAVG: 3848000 -0.464461 33.2247 1.89131 34.2959 -24.5996 -3.83982 1.48792 -4.86717 41.7925 TIMING: 3848000 CPU: 10074.7, 0.00256098/step Wall: 10074.7, 0.00256098/step, 4.37643 hours remaining, 207.332031 MB of memory in use. ENERGY: 3848000 588.6342 1783.5220 1713.4050 100.9928 -212416.4205 18392.9391 0.0000 0.0000 34476.2427 -155360.6846 298.9959 -189836.9273 -155271.5171 299.0018 102.9761 135.7072 562760.6844 5.6508 5.5762 LDB: ============= START OF LOAD BALANCING ============== 10078.6 LDB: ============== END OF LOAD BALANCING =============== 10078.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10078.6 LDB: ============= START OF LOAD BALANCING ============== 10078.8 LDB: Largest compute 5839 load 0.026587 is 22.2% of average load 0.119630 LDB: Average compute 0.001352 is 1.1% of average load 0.119630 LDB: TIME 10078.9 LOAD: AVG 0.11963 MAX 0.161484 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.188 MB LDB: TIME 10078.9 LOAD: AVG 0.11963 MAX 0.161484 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.188 MB LDB: TIME 10078.9 LOAD: AVG 0.11963 MAX 0.161484 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.188 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10078.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10078.9 PRESSURE: 3849000 -49.5639 -159.359 116.396 -159.358 -130.315 -229.447 116.395 -229.448 7.7351 GPRESSURE: 3849000 -31.9454 -103.17 119.708 -200.602 -108.045 -222.714 24.5508 -212.742 76.7609 PRESSAVG: 3849000 -25.1483 -10.8483 1.19055 -10.8483 -13.7377 -11.0604 1.19056 -11.0604 19.2876 GPRESSAVG: 3849000 -25.4693 -10.6856 0.899052 -11.0895 -13.4192 -11.0365 1.34505 -10.7223 19.386 TIMING: 3849000 CPU: 10077.2, 0.00258635/step Wall: 10077.2, 0.00258635/step, 4.41906 hours remaining, 208.796875 MB of memory in use. ENERGY: 3849000 605.4342 1779.8154 1702.7243 106.1760 -212142.3903 18148.2040 0.0000 0.0000 34712.5860 -155087.4504 301.0455 -189800.0364 -154986.1813 299.7184 -57.3814 -21.0766 560890.6381 -6.5328 -6.5008 PRESSURE: 3850000 220.737 -63.223 -137.964 -63.2236 -256.842 54.9702 -137.966 54.9714 47.6099 GPRESSURE: 3850000 205.756 -93.5596 -83.016 -39.521 -123.74 152.557 -137.208 45.1657 30.6314 PRESSAVG: 3850000 14.5275 -22.0335 37.5905 -22.0335 -7.95358 -4.69288 37.5905 -4.69283 -13.7092 GPRESSAVG: 3850000 14.7689 -21.9605 38.077 -22.2599 -7.82109 -4.46888 37.9681 -4.72059 -13.8902 TIMING: 3850000 CPU: 10079.8, 0.00256772/step Wall: 10079.8, 0.00256772/step, 4.38652 hours remaining, 209.000000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3850000 588.4850 1854.9298 1706.1661 105.0948 -212000.6025 18319.4523 0.0000 0.0000 34515.3073 -154911.1673 299.3346 -189426.4746 -154814.6175 299.9480 3.8349 37.5491 563714.4903 -2.3784 -2.3141 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3850000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3850000 WRITING COORDINATES TO RESTART FILE AT STEP 3850000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3850000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3851000 -119.608 7.07698 7.40653 7.07719 -214.866 -82.3678 7.40537 -82.3672 -377.314 GPRESSURE: 3851000 -82.8008 77.3439 80.8706 -6.40311 -179.336 -155.75 -8.23892 8.01769 -362.14 PRESSAVG: 3851000 -17.0458 -12.9687 17.1119 -12.9687 11.255 2.54968 17.1119 2.54964 -0.973541 GPRESSAVG: 3851000 -17.0637 -12.7286 16.7972 -13.4788 11.0837 2.35887 16.5775 2.58132 -1.02607 TIMING: 3851000 CPU: 10082.5, 0.0026412/step Wall: 10082.5, 0.0026412/step, 4.51132 hours remaining, 209.046875 MB of memory in use. ENERGY: 3851000 593.9750 1766.7952 1700.5321 98.0455 -211891.4225 18005.8013 0.0000 0.0000 34721.2293 -155005.0442 301.1205 -189726.2735 -154909.6743 299.7387 -237.2628 -208.0921 562621.7206 -2.2548 -2.3354 PRESSURE: 3852000 -32.0586 14.9245 -160.276 14.9233 -39.9348 -52.1021 -160.277 -52.1016 80.4525 GPRESSURE: 3852000 -36.145 35.9847 -82.2529 78.1666 -16.7792 -16.4144 -116.511 -65.1761 161.077 PRESSAVG: 3852000 14.3677 -5.5874 -10.7966 -5.58744 1.41035 -6.72667 -10.7966 -6.72671 -5.38386 GPRESSAVG: 3852000 14.5109 -5.62924 -10.6779 -5.00383 1.22767 -7.22038 -10.4794 -5.95061 -5.554 TIMING: 3852000 CPU: 10085, 0.00257707/step Wall: 10085, 0.00257707/step, 4.40106 hours remaining, 209.046875 MB of memory in use. ENERGY: 3852000 603.1596 1806.3513 1707.1242 98.0476 -212697.9127 18561.0206 0.0000 0.0000 34609.4307 -155312.7786 300.1509 -189922.2094 -155217.3862 299.8496 2.8197 36.0510 562335.5846 3.4647 3.3949 LDB: ============= START OF LOAD BALANCING ============== 10089 LDB: ============== END OF LOAD BALANCING =============== 10089 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10089 LDB: ============= START OF LOAD BALANCING ============== 10089.2 LDB: Largest compute 5839 load 0.023159 is 19.4% of average load 0.119649 LDB: Average compute 0.001355 is 1.1% of average load 0.119649 LDB: TIME 10089.2 LOAD: AVG 0.119649 MAX 0.162102 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.637 MB LDB: TIME 10089.2 LOAD: AVG 0.119649 MAX 0.162102 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.707 MB LDB: TIME 10089.2 LOAD: AVG 0.119649 MAX 0.162102 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.707 MB LDB: ============== END OF LOAD BALANCING =============== 10089.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10089.2 PRESSURE: 3853000 -292.997 -108.808 -256.822 -108.808 -230.572 27.5412 -256.82 27.5418 -91.3749 GPRESSURE: 3853000 -279.597 -133.602 -219.708 -20.8799 -200.427 17.2745 -230.62 -51.2533 -32.8534 PRESSAVG: 3853000 25.0245 -14.659 -11.3682 -14.659 -23.8186 1.70304 -11.3682 1.70302 17.6601 GPRESSAVG: 3853000 25.0338 -14.6846 -11.2015 -14.4308 -23.8462 1.77028 -11.7021 1.25887 17.7655 TIMING: 3853000 CPU: 10087.6, 0.00259077/step Wall: 10087.6, 0.00259077/step, 4.42375 hours remaining, 209.195312 MB of memory in use. ENERGY: 3853000 641.8648 1755.6050 1747.5436 104.1978 -212163.2637 18161.4996 0.0000 0.0000 34671.6363 -155080.9165 300.6904 -189752.5528 -154987.0139 300.4573 -204.9814 -170.9591 562477.5706 6.2887 6.3177 PRESSURE: 3854000 194.856 3.7224 154.175 3.72287 -79.6703 -19.9896 154.175 -19.9908 120.142 GPRESSURE: 3854000 250.448 -54.5698 141.406 -12.3633 -65.7553 16.8826 125.296 47.4141 151.155 PRESSAVG: 3854000 -4.57892 -20.4806 3.4597 -20.4807 -12.9265 18.8192 3.45969 18.8193 14.6586 GPRESSAVG: 3854000 -4.60622 -20.304 3.58292 -20.7992 -12.9953 19.3344 3.72273 18.3457 14.7276 TIMING: 3854000 CPU: 10090.2, 0.00257476/step Wall: 10090.2, 0.00257476/step, 4.39569 hours remaining, 209.398438 MB of memory in use. ENERGY: 3854000 603.2337 1859.8368 1699.5534 99.8220 -212111.3680 18346.4309 0.0000 0.0000 34696.0121 -154806.4790 300.9018 -189502.4911 -154711.0086 300.3306 78.4426 111.9491 562796.9738 -0.9489 -0.9580 PRESSURE: 3855000 -29.6901 -61.2156 36.3002 -61.2158 4.74453 6.27267 36.2991 6.27309 112.26 GPRESSURE: 3855000 32.9472 -69.604 54.8955 -25.4992 54.4256 -60.6051 9.47198 58.4794 97.7101 PRESSAVG: 3855000 5.89144 14.6941 4.33102 14.694 -23.7085 21.731 4.33096 21.731 12.1853 GPRESSAVG: 3855000 5.70421 14.696 4.19265 14.6382 -23.409 21.782 4.1722 21.5112 12.1068 TIMING: 3855000 CPU: 10092.8, 0.002571/step Wall: 10092.8, 0.002571/step, 4.38856 hours remaining, 209.398438 MB of memory in use. ENERGY: 3855000 571.9226 1801.9772 1700.5099 101.5204 -211919.1016 18087.0928 0.0000 0.0000 34592.4654 -155063.6134 300.0038 -189656.0788 -154969.4350 300.0762 29.1047 61.6943 563382.8797 -1.8773 -1.8660 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3855000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3855000 WRITING COORDINATES TO RESTART FILE AT STEP 3855000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3855000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3856000 -362.248 139.1 77.4935 139.101 -123.794 9.6973 77.4929 9.69756 -341.817 GPRESSURE: 3856000 -312.532 91.9318 49.3995 173.214 -96.4755 -12.3467 36.2799 13.6234 -310.068 PRESSAVG: 3856000 0.983142 23.3087 -16.0928 23.3087 -27.4599 -21.1863 -16.0928 -21.1862 35.5463 GPRESSAVG: 3856000 0.912113 23.0532 -15.9234 23.6269 -27.4538 -21.6035 -16.2451 -20.65 35.6361 TIMING: 3856000 CPU: 10095.4, 0.00258303/step Wall: 10095.4, 0.00258303/step, 4.40837 hours remaining, 209.398438 MB of memory in use. ENERGY: 3856000 613.5881 1750.3132 1717.1466 98.9860 -211803.5855 17871.9535 0.0000 0.0000 34559.5403 -155192.0578 299.7183 -189751.5980 -155099.3695 299.9289 -275.9532 -239.6920 563571.8193 3.0232 3.0315 LDB: ============= START OF LOAD BALANCING ============== 10099.3 LDB: ============== END OF LOAD BALANCING =============== 10099.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10099.3 LDB: ============= START OF LOAD BALANCING ============== 10099.5 LDB: Largest compute 5839 load 0.025722 is 21.5% of average load 0.119618 LDB: Average compute 0.001354 is 1.1% of average load 0.119618 LDB: TIME 10099.5 LOAD: AVG 0.119618 MAX 0.161538 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.5 MB LDB: TIME 10099.5 LOAD: AVG 0.119618 MAX 0.161538 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.5 MB LDB: TIME 10099.5 LOAD: AVG 0.119618 MAX 0.161538 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.5 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10099.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10099.6 PRESSURE: 3857000 -268.259 -21.8573 -100.328 -21.858 -64.1551 -78.0573 -100.327 -78.0595 -375.982 GPRESSURE: 3857000 -183.085 -22.6125 -154.803 -13.3747 -58.5172 -102.655 -97.5445 -131.455 -363.711 PRESSAVG: 3857000 -5.32314 44.448 10.8607 44.448 -5.38005 -19.6819 10.8607 -19.6819 -25.4438 GPRESSAVG: 3857000 -5.17011 44.5138 10.9791 44.3151 -5.52899 -19.3078 11.1626 -20.2007 -25.6013 TIMING: 3857000 CPU: 10097.9, 0.00258781/step Wall: 10097.9, 0.00258781/step, 4.41581 hours remaining, 207.257812 MB of memory in use. ENERGY: 3857000 583.7450 1786.4758 1723.5286 92.9237 -211674.7301 17786.1252 0.0000 0.0000 34525.8508 -155176.0810 299.4261 -189701.9319 -155087.6674 299.5090 -236.1319 -201.7709 562358.7847 -12.0490 -12.1001 PRESSURE: 3858000 192.431 18.6833 -11.3776 18.6819 300.317 -149.175 -11.378 -149.176 -9.29308 GPRESSURE: 3858000 245.916 53.1711 37.0122 -31.8503 296.944 -72.477 78.6707 -190.815 44.9586 PRESSAVG: 3858000 -4.14332 -0.839819 0.638754 -0.839844 -4.61643 -22.6599 0.638755 -22.6599 -10.539 GPRESSAVG: 3858000 -4.2517 -0.728409 0.476568 -1.08082 -4.49018 -22.233 0.578539 -22.767 -10.678 TIMING: 3858000 CPU: 10100.5, 0.00257627/step Wall: 10100.5, 0.00257627/step, 4.39541 hours remaining, 207.257812 MB of memory in use. ENERGY: 3858000 622.1143 1783.4060 1722.3292 99.0397 -213045.1740 18740.0148 0.0000 0.0000 34411.5778 -155666.6922 298.4350 -190078.2700 -155573.8201 299.2638 161.1516 195.9397 562256.7778 -6.4329 -6.4733 PRESSURE: 3859000 -18.1898 46.9127 110.199 46.9124 3.41252 -1.44718 110.199 -1.44617 140.224 GPRESSURE: 3859000 -59.1362 12.4862 24.2439 83.5462 70.5101 27.5239 73.1622 -41.8711 214.422 PRESSAVG: 3859000 -18.0775 4.77151 -7.99417 4.77153 2.55659 -11.0244 -7.99417 -11.0244 11.8071 GPRESSAVG: 3859000 -18.2461 4.74085 -8.26132 4.85694 2.46575 -11.2497 -8.12765 -11.0266 12.0036 TIMING: 3859000 CPU: 10103.1, 0.00257033/step Wall: 10103.1, 0.00257033/step, 4.38455 hours remaining, 207.257812 MB of memory in use. ENERGY: 3859000 585.4492 1760.5459 1722.3904 113.3836 -212928.1346 18567.8800 0.0000 0.0000 34513.7521 -155664.7334 299.3212 -190178.4855 -155570.8610 298.2995 41.8157 75.2653 560605.5294 -1.2380 -1.2589 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3860000 WRITING COORDINATES TO RESTART FILE AT STEP 3860000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3860000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3860000 62.9804 127.763 -170.683 127.763 -184.343 -27.8149 -170.682 -27.8164 -0.994785 GPRESSURE: 3860000 68.495 119.88 -107.507 134.208 -173.092 -87.8742 -212.238 -4.95158 96.8948 PRESSAVG: 3860000 -8.27912 -19.4657 -20.4621 -19.4657 -6.11481 -4.64637 -20.4621 -4.64639 10.0276 GPRESSAVG: 3860000 -8.04175 -19.9813 -19.8823 -19.0018 -6.31656 -3.95975 -20.7983 -4.67002 9.85472 TIMING: 3860000 CPU: 10105.7, 0.00263898/step Wall: 10105.7, 0.00263898/step, 4.50093 hours remaining, 207.585938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3860000 623.7905 1766.6826 1732.2671 114.8743 -212355.4285 18336.4969 0.0000 0.0000 34295.9767 -155485.3405 297.4325 -189781.3171 -155391.8155 298.4392 -40.7856 -2.5672 561633.2623 -1.4554 -1.5012 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3860000 LDB: ============= START OF LOAD BALANCING ============== 10109.7 LDB: ============== END OF LOAD BALANCING =============== 10109.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10109.7 LDB: ============= START OF LOAD BALANCING ============== 10109.9 LDB: Largest compute 5838 load 0.023043 is 19.2% of average load 0.119710 LDB: Average compute 0.001353 is 1.1% of average load 0.119710 LDB: TIME 10109.9 LOAD: AVG 0.11971 MAX 0.160489 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.445 MB LDB: TIME 10109.9 LOAD: AVG 0.11971 MAX 0.160489 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.496 MB LDB: TIME 10109.9 LOAD: AVG 0.11971 MAX 0.160489 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.496 MB LDB: ============== END OF LOAD BALANCING =============== 10109.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10109.9 PRESSURE: 3861000 -94.3082 44.4715 -37.1027 44.4702 -142.052 93.0636 -37.1032 93.0631 -66.0194 GPRESSURE: 3861000 -124.848 63.2763 45.324 45.7934 -113.222 87.5297 -132.402 135.453 44.5007 PRESSAVG: 3861000 18.8702 -22.6065 26.0088 -22.6065 -10.338 30.3306 26.0088 30.3306 -12.4854 GPRESSAVG: 3861000 18.6087 -22.0966 25.6405 -23.0778 -10.5312 30.1391 26.9155 30.3175 -12.1884 TIMING: 3861000 CPU: 10108.3, 0.00260247/step Wall: 10108.3, 0.00260247/step, 4.43793 hours remaining, 208.144531 MB of memory in use. ENERGY: 3861000 615.4247 1764.2325 1706.5549 103.3869 -212553.2913 18267.2933 0.0000 0.0000 34417.0040 -155679.3949 298.4821 -190096.3989 -155594.6883 298.3292 -100.7931 -64.5234 561307.8200 -1.3178 -1.3703 PRESSURE: 3862000 268.198 124.487 -131.444 124.487 104.975 107.832 -131.444 107.831 -232.164 GPRESSURE: 3862000 251.496 106.378 -166.518 165.053 112.695 95.8734 -81.9636 52.1852 -120.603 PRESSAVG: 3862000 2.85882 -23.4037 8.74172 -23.4037 -10.8347 -12.0964 8.74169 -12.0964 -3.63704 GPRESSAVG: 3862000 3.07402 -23.5268 8.79445 -23.2688 -10.8527 -12.6301 8.50225 -11.7107 -3.61302 TIMING: 3862000 CPU: 10110.9, 0.00256874/step Wall: 10110.9, 0.00256874/step, 4.3797 hours remaining, 208.363281 MB of memory in use. ENERGY: 3862000 574.9252 1789.0129 1706.1660 89.0787 -212916.7137 18532.2702 0.0000 0.0000 34266.5277 -155958.7329 297.1771 -190225.2607 -155861.3259 298.1654 47.0026 81.1961 561623.5124 -3.8710 -3.7972 PRESSURE: 3863000 187.651 -25.065 -170.632 -25.0657 131.731 111.524 -170.632 111.524 345.142 GPRESSURE: 3863000 277.973 -95.4749 -159.129 -54.6947 189.215 40.1586 -102.013 175.218 305.563 PRESSAVG: 3863000 37.6614 26.9414 -19.9968 26.9414 -21.4342 -6.74874 -19.9968 -6.74876 -8.53789 GPRESSAVG: 3863000 37.3251 27.0529 -20.1987 26.6044 -21.2059 -6.96191 -19.9488 -6.37359 -8.5322 TIMING: 3863000 CPU: 10113.5, 0.00256753/step Wall: 10113.5, 0.00256753/step, 4.37693 hours remaining, 208.363281 MB of memory in use. ENERGY: 3863000 593.1626 1759.5246 1697.3377 98.2704 -213422.1657 18756.6227 0.0000 0.0000 34647.1284 -155870.1195 300.4779 -190517.2479 -155779.9151 297.6964 221.5079 257.5834 559334.8962 2.5631 2.5290 PRESSURE: 3864000 -166.421 107.603 85.9967 107.603 -192.452 84.3028 85.9977 84.3013 -365.915 GPRESSURE: 3864000 -125.542 93.8307 127.213 141.703 -177.742 -8.48726 31.2507 108.796 -323.919 PRESSAVG: 3864000 6.96928 -12.5698 5.31716 -12.5699 -6.32221 0.540777 5.31715 0.540801 0.942501 GPRESSAVG: 3864000 6.89701 -13.2028 5.71897 -12.1598 -6.34586 0.752056 4.96359 0.464157 0.902624 TIMING: 3864000 CPU: 10116, 0.00257299/step Wall: 10116, 0.00257299/step, 4.38552 hours remaining, 208.363281 MB of memory in use. ENERGY: 3864000 591.8567 1798.7188 1692.8907 99.1504 -212390.8670 17869.2171 0.0000 0.0000 34383.4628 -155955.5705 298.1912 -190339.0333 -155855.7068 297.9315 -241.5962 -209.0677 562305.9215 0.5299 0.4846 LDB: ============= START OF LOAD BALANCING ============== 10120 LDB: ============== END OF LOAD BALANCING =============== 10120 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10120 LDB: ============= START OF LOAD BALANCING ============== 10120.2 LDB: Largest compute 5838 load 0.023235 is 19.4% of average load 0.119623 LDB: Average compute 0.001347 is 1.1% of average load 0.119623 LDB: TIME 10120.2 LOAD: AVG 0.119623 MAX 0.16071 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.473 MB LDB: TIME 10120.2 LOAD: AVG 0.119623 MAX 0.16071 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.641 MB LDB: TIME 10120.2 LOAD: AVG 0.119623 MAX 0.16071 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.641 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10120.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10120.2 PRESSURE: 3865000 -244.492 0.654007 107.813 0.655372 -21.3875 -88.5677 107.812 -88.5674 41.9392 GPRESSURE: 3865000 -175.639 82.2828 78.4163 -42.5821 -13.7299 -115.226 89.8945 -55.5217 58.2618 PRESSAVG: 3865000 -3.17379 -23.9877 18.2399 -23.9877 17.5884 29.0068 18.2399 29.0067 -5.87901 GPRESSAVG: 3865000 -2.88812 -23.7177 17.9528 -23.7529 16.9862 29.3505 18.6731 28.8141 -5.76676 TIMING: 3865000 CPU: 10118.6, 0.0025883/step Wall: 10118.6, 0.0025883/step, 4.41089 hours remaining, 208.011719 MB of memory in use. ENERGY: 3865000 633.2827 1823.9621 1728.7602 106.4425 -212560.1976 18151.7180 0.0000 0.0000 34369.7343 -155746.2978 298.0722 -190116.0321 -155652.9288 297.9091 -74.6468 -43.7025 560593.4374 2.8452 2.7771 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3865000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3865000 WRITING COORDINATES TO RESTART FILE AT STEP 3865000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3865000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3866000 74.111 55.9077 64.3959 55.9073 148.977 151.239 64.3946 151.24 116.585 GPRESSURE: 3866000 121.863 107.779 -31.9522 -33.1269 195.534 166.748 74.0001 25.1344 119.45 PRESSAVG: 3866000 -24.7088 -0.715465 -12.8731 -0.715515 17.258 -5.33154 -12.8732 -5.33153 -3.41909 GPRESSAVG: 3866000 -24.7324 -0.431326 -12.6845 -1.06157 17.3016 -5.94995 -13.1024 -5.76314 -3.46487 TIMING: 3866000 CPU: 10125.3, 0.00662474/step Wall: 10125.3, 0.00662474/step, 11.2878 hours remaining, 208.253906 MB of memory in use. ENERGY: 3866000 632.6702 1842.1039 1720.5056 97.6377 -212767.1044 18440.2144 0.0000 0.0000 34385.5510 -155648.4217 298.2093 -190033.9727 -155544.3269 298.3367 113.2245 145.6157 559952.7711 -3.6233 -3.6319 PRESSURE: 3867000 -271.999 -49.838 -41.626 -49.8393 -76.1554 -67.8011 -41.6268 -67.8007 -70.1363 GPRESSURE: 3867000 -245.568 -60.3187 -25.6958 32.3291 -54.5371 -69.8932 -53.9252 -107.725 -17.541 PRESSAVG: 3867000 -31.5733 -23.6493 -2.14751 -23.6493 31.7573 -2.63451 -2.1475 -2.63449 13.3407 GPRESSAVG: 3867000 -31.7653 -23.5016 -2.06932 -23.8971 32.3932 -2.52851 -2.13511 -2.17361 13.1493 TIMING: 3867000 CPU: 10127.8, 0.00257278/step Wall: 10127.8, 0.00257278/step, 4.38302 hours remaining, 208.253906 MB of memory in use. ENERGY: 3867000 635.0482 1787.0814 1711.5024 105.6634 -212476.8531 18122.2883 0.0000 0.0000 34431.8643 -155683.4053 298.6110 -190115.2696 -155593.5385 298.5246 -139.4303 -105.8819 561942.8644 4.5083 4.5924 PRESSURE: 3868000 79.6445 -22.8292 107.03 -22.8288 -197.14 -32.0162 107.03 -32.0165 -125.176 GPRESSURE: 3868000 109.215 -54.1952 105.107 -39.2743 -153.208 -31.3428 116.271 12.8997 -95.3984 PRESSAVG: 3868000 9.85171 34.1636 5.72747 34.1637 -5.48626 0.382566 5.72743 0.382558 4.36958 GPRESSAVG: 3868000 10.1135 33.7991 5.39369 34.5208 -5.8235 0.564919 5.94496 0.211196 4.15753 TIMING: 3868000 CPU: 10130.4, 0.00257572/step Wall: 10130.4, 0.00257572/step, 4.3873 hours remaining, 208.253906 MB of memory in use. ENERGY: 3868000 571.9812 1770.9176 1746.7945 97.3800 -212575.3668 18155.0771 0.0000 0.0000 34384.9365 -155848.2798 298.2040 -190233.2163 -155756.0357 298.1577 -80.8904 -46.4637 561869.0370 2.9117 2.8158 LDB: ============= START OF LOAD BALANCING ============== 10134.3 LDB: ============== END OF LOAD BALANCING =============== 10134.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10134.3 LDB: ============= START OF LOAD BALANCING ============== 10134.6 LDB: Largest compute 5838 load 0.022333 is 18.7% of average load 0.119675 LDB: Average compute 0.001346 is 1.1% of average load 0.119675 LDB: TIME 10134.6 LOAD: AVG 0.119675 MAX 0.160372 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.676 MB LDB: TIME 10134.6 LOAD: AVG 0.119675 MAX 0.160372 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.676 MB LDB: TIME 10134.6 LOAD: AVG 0.119675 MAX 0.160372 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.676 MB LDB: ============== END OF LOAD BALANCING =============== 10134.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10134.6 PRESSURE: 3869000 -150.193 95.8536 -205.188 95.8532 -35.605 -100.425 -205.188 -100.424 -106.486 GPRESSURE: 3869000 -92.1869 168.91 -175.779 125.385 -16.7697 -83.6532 -133.791 -173.275 -76.5229 PRESSAVG: 3869000 -11.6622 49.7397 -12.4251 49.7397 25.874 -3.88786 -12.4251 -3.8878 -15.7624 GPRESSAVG: 3869000 -11.8317 49.9767 -12.0883 49.5598 26.0818 -3.67444 -12.9257 -4.1944 -15.4303 TIMING: 3869000 CPU: 10133, 0.00258625/step Wall: 10133, 0.00258625/step, 4.40453 hours remaining, 206.675781 MB of memory in use. ENERGY: 3869000 571.6942 1749.8966 1711.8789 97.9747 -212311.6988 18108.6107 0.0000 0.0000 34546.7996 -155524.8441 299.6078 -190071.6437 -155433.8149 298.4809 -97.4278 -61.8265 560676.9478 -0.5168 -0.3934 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3870000 WRITING COORDINATES TO RESTART FILE AT STEP 3870000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3870000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3870000 126.794 97.4472 53.2016 97.4463 -37.6526 127.257 53.2021 127.256 128.314 GPRESSURE: 3870000 175.504 138.467 85.9253 87.6934 -10.6275 52.5275 -66.4128 186.523 160.98 PRESSAVG: 3870000 16.4075 -37.9553 -10.7336 -37.9553 -3.63201 14.7992 -10.7337 14.7993 -18.0194 GPRESSAVG: 3870000 16.5837 -37.9282 -10.6153 -38.2153 -3.19493 14.5836 -11.0143 15.0966 -18.2909 TIMING: 3870000 CPU: 10135.6, 0.00258868/step Wall: 10135.6, 0.00258868/step, 4.40795 hours remaining, 207.003906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3870000 565.7875 1772.8333 1701.0768 97.7119 -212427.4941 18466.1456 0.0000 0.0000 34312.8049 -155511.1341 297.5784 -189823.9390 -155416.4502 298.6118 72.4850 108.6190 561253.5629 -1.7480 -1.6341 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3870000 PRESSURE: 3871000 147.154 7.47265 59.9854 7.47274 239.394 -8.89714 59.9849 -8.8954 -3.91989 GPRESSURE: 3871000 176.181 87.8282 81.1255 -42.4688 261.69 -74.8711 2.57811 71.1808 35.1749 PRESSAVG: 3871000 -16.9893 -14.3743 24.6956 -14.3743 12.8656 10.6075 24.6956 10.6075 -7.20017 GPRESSAVG: 3871000 -16.8614 -14.7595 24.7996 -14.2708 12.8708 10.6314 24.9376 10.518 -7.46763 TIMING: 3871000 CPU: 10138.1, 0.00257078/step Wall: 10138.1, 0.00257078/step, 4.37675 hours remaining, 207.003906 MB of memory in use. ENERGY: 3871000 597.4924 1748.2185 1761.4098 102.1578 -212994.7252 18651.5919 0.0000 0.0000 34759.7532 -155374.1016 301.4546 -190133.8548 -155277.1437 298.5592 127.5426 157.6819 562633.1919 -3.7746 -3.8194 PRESSURE: 3872000 -13.4967 30.9688 -9.14509 30.969 -241.715 30.8766 -9.14451 30.8771 -26.4227 GPRESSURE: 3872000 48.4473 -2.94222 43.752 77.7546 -222.707 77.9656 20.7893 -34.0402 -4.64794 PRESSAVG: 3872000 -2.5243 -10.729 -19.6974 -10.7291 8.98795 19.9909 -19.6974 19.9909 -4.34435 GPRESSAVG: 3872000 -2.50702 -11.0105 -20.0434 -10.5733 9.07202 20.0219 -19.5562 20.5932 -4.42241 TIMING: 3872000 CPU: 10140.7, 0.00256089/step Wall: 10140.7, 0.00256089/step, 4.35921 hours remaining, 207.003906 MB of memory in use. ENERGY: 3872000 610.0024 1872.6132 1704.2898 105.9256 -212323.2140 18310.4249 0.0000 0.0000 34133.9629 -155585.9951 296.0274 -189719.9580 -155494.3649 298.6112 -93.8781 -59.6358 561858.1007 0.7064 0.7142 LDB: ============= START OF LOAD BALANCING ============== 10144.6 LDB: ============== END OF LOAD BALANCING =============== 10144.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10144.6 LDB: ============= START OF LOAD BALANCING ============== 10144.9 LDB: Largest compute 5839 load 0.022564 is 18.9% of average load 0.119688 LDB: Average compute 0.001340 is 1.1% of average load 0.119688 LDB: TIME 10144.9 LOAD: AVG 0.119688 MAX 0.16378 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.961 MB LDB: TIME 10144.9 LOAD: AVG 0.119688 MAX 0.16378 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.039 MB LDB: TIME 10144.9 LOAD: AVG 0.119688 MAX 0.16378 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.039 MB LDB: ============== END OF LOAD BALANCING =============== 10144.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10144.9 PRESSURE: 3873000 -3.36256 106.676 -105.753 106.674 -163.018 32.1891 -105.752 32.1897 -26.7323 GPRESSURE: 3873000 77.4606 106.157 -77.929 164.015 -119.307 32.2688 -135.849 83.0407 -51.465 PRESSAVG: 3873000 19.0313 -26.1745 0.936982 -26.1744 -10.6227 4.34449 0.936957 4.34447 10.1181 GPRESSAVG: 3873000 19.1262 -25.8779 0.72931 -25.8478 -10.7103 4.52085 1.00407 4.07583 10.3813 TIMING: 3873000 CPU: 10143.3, 0.00258339/step Wall: 10143.3, 0.00258339/step, 4.39679 hours remaining, 208.214844 MB of memory in use. ENERGY: 3873000 618.2013 1831.1377 1718.4639 92.9495 -212680.9767 18251.4152 0.0000 0.0000 34461.3534 -155707.4556 298.8667 -190168.8090 -155614.4750 298.4954 -64.3708 -31.1040 560973.9234 6.1756 6.2657 PRESSURE: 3874000 -5.97829 -51.1139 -128.303 -51.114 -185.196 9.42648 -128.304 9.42775 -100.669 GPRESSURE: 3874000 23.5394 -96.5858 -131.118 -11.8033 -167.947 -24.681 -178.165 30.6499 -64.5027 PRESSAVG: 3874000 -9.61645 4.64897 -38.5505 4.64898 -33.6901 0.209466 -38.5506 0.209442 33.9034 GPRESSAVG: 3874000 -9.54779 4.91064 -38.1929 4.64568 -33.7851 0.0212506 -38.6212 0.0438016 33.8199 TIMING: 3874000 CPU: 10145.9, 0.00256867/step Wall: 10145.9, 0.00256867/step, 4.37102 hours remaining, 208.214844 MB of memory in use. ENERGY: 3874000 618.3189 1737.4379 1722.1635 103.5629 -212201.9551 18187.5800 0.0000 0.0000 34384.9931 -155447.8989 298.2045 -189832.8920 -155361.1522 298.7249 -97.2809 -69.6366 561620.7428 -3.1344 -3.1710 PRESSURE: 3875000 83.1865 -37.6626 -82.7721 -37.6621 267.55 -58.5314 -82.7728 -58.532 -215.7 GPRESSURE: 3875000 121.68 -44.6846 -74.3106 -68.2035 270.704 -141.475 -74.7534 4.48005 -141.458 PRESSAVG: 3875000 -19.0623 11.7741 -11.4921 11.7741 5.43582 -5.26525 -11.4922 -5.26523 5.27983 GPRESSAVG: 3875000 -19.0734 11.5986 -11.0651 12.1026 5.44986 -5.15558 -11.6812 -5.09208 5.07698 TIMING: 3875000 CPU: 10148.4, 0.00257043/step Wall: 10148.4, 0.00257043/step, 4.37331 hours remaining, 208.214844 MB of memory in use. ENERGY: 3875000 612.4857 1776.9696 1717.8231 104.7019 -212651.1991 18422.7136 0.0000 0.0000 34438.8997 -155577.6055 298.6720 -190016.5052 -155489.5747 299.0827 45.0122 83.6419 561466.3823 -2.7822 -2.8489 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3875000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3875000 WRITING COORDINATES TO RESTART FILE AT STEP 3875000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3875000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3876000 161.927 11.0472 -79.7588 11.0476 -112.885 -77.7217 -79.7581 -77.7213 115.781 GPRESSURE: 3876000 163.812 8.16814 -94.7844 -35.8999 -86.1988 -41.8109 -72.8833 24.2108 198.958 PRESSAVG: 3876000 -13.3121 3.1758 -6.23729 3.17576 1.1832 -5.03244 -6.2373 -5.03245 30.3217 GPRESSAVG: 3876000 -13.2094 2.88242 -6.78129 2.91895 1.14863 -5.04574 -5.78519 -5.25543 30.4505 TIMING: 3876000 CPU: 10151.1, 0.00263806/step Wall: 10151.1, 0.00263806/step, 4.48763 hours remaining, 208.339844 MB of memory in use. ENERGY: 3876000 588.1107 1780.2150 1722.6457 121.8503 -212322.9563 18337.4002 0.0000 0.0000 34382.8007 -155389.9338 298.1855 -189772.7345 -155291.1636 299.2601 54.9412 92.1906 562051.0626 6.0643 6.1299 LDB: ============= START OF LOAD BALANCING ============== 10155 LDB: ============== END OF LOAD BALANCING =============== 10155 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10155 LDB: ============= START OF LOAD BALANCING ============== 10155.3 LDB: Largest compute 5839 load 0.022188 is 18.5% of average load 0.119770 LDB: Average compute 0.001344 is 1.1% of average load 0.119770 LDB: TIME 10155.3 LOAD: AVG 0.11977 MAX 0.162764 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.434 MB LDB: TIME 10155.3 LOAD: AVG 0.11977 MAX 0.162764 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.434 MB LDB: TIME 10155.3 LOAD: AVG 0.11977 MAX 0.162764 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.434 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10155.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10155.3 PRESSURE: 3877000 145.433 1.23057 -132.413 1.22936 -55.9111 -40.3443 -132.413 -40.3459 -210.449 GPRESSURE: 3877000 184.496 -75.6969 -130.653 54.9231 -19.3406 -50.5706 -167.235 -46.1491 -190.713 PRESSAVG: 3877000 13.0731 -13.3064 4.72293 -13.3064 -31.3939 4.15552 4.72294 4.15559 25.9254 GPRESSAVG: 3877000 13.2771 -12.8323 4.65648 -13.63 -31.5406 3.96831 4.48717 3.91904 25.8632 TIMING: 3877000 CPU: 10153.7, 0.00259844/step Wall: 10153.7, 0.00259844/step, 4.41952 hours remaining, 207.921875 MB of memory in use. ENERGY: 3877000 635.2905 1783.9949 1710.7458 101.9152 -212380.1005 18082.7221 0.0000 0.0000 34594.3360 -155471.0960 300.0200 -190065.4321 -155382.2034 299.3672 -40.3091 -8.5193 559454.7675 2.5349 2.5333 PRESSURE: 3878000 -168.421 -82.2752 38.9691 -82.2749 -193.833 66.6377 38.9685 66.6374 4.07212 GPRESSURE: 3878000 -143.797 10.3489 141.075 -111.811 -112.374 -17.0197 -17.4234 96.5983 -5.9888 PRESSAVG: 3878000 21.3003 4.09146 -26.6095 4.09146 -24.3836 2.41499 -26.6095 2.41499 12.2342 GPRESSAVG: 3878000 20.9714 3.78172 -26.2276 4.57496 -24.2912 2.42918 -26.8324 2.37004 12.5415 TIMING: 3878000 CPU: 10156.2, 0.00257512/step Wall: 10156.2, 0.00257512/step, 4.37913 hours remaining, 208.125000 MB of memory in use. ENERGY: 3878000 613.1510 1815.3730 1721.7901 98.7050 -212619.7297 18306.3246 0.0000 0.0000 34318.1306 -155746.2554 297.6246 -190064.3860 -155652.8840 298.1170 -119.3942 -87.3867 561519.6118 3.0503 3.0739 PRESSURE: 3879000 79.9591 65.169 100.275 65.1683 -149.481 -58.918 100.273 -58.9182 -233.737 GPRESSURE: 3879000 129.927 25.5958 79.2435 63.0475 -94.4572 -84.6198 132.749 -10.6888 -223.355 PRESSAVG: 3879000 30.4013 0.906115 -4.23135 0.906089 -21.4683 -6.97272 -4.23133 -6.97276 -2.09023 GPRESSAVG: 3879000 30.763 1.65834 -4.71156 0.359962 -21.4974 -7.13689 -3.54553 -6.83285 -2.33175 TIMING: 3879000 CPU: 10158.8, 0.00257606/step Wall: 10158.8, 0.00257606/step, 4.38001 hours remaining, 208.125000 MB of memory in use. ENERGY: 3879000 627.0808 1778.0891 1709.4261 97.9265 -212315.5303 18131.2518 0.0000 0.0000 34219.5617 -155752.1944 296.7698 -189971.7560 -155666.2961 297.5530 -101.0862 -62.6286 561879.8774 2.2809 2.3113 PRESSURE: 3880000 -202.871 125.952 -57.028 125.953 -66.9118 29.8011 -57.0272 29.8001 -111.417 GPRESSURE: 3880000 -182.696 99.0396 -71.3061 111.523 -32.4916 -13.235 -47.8834 72.6468 -55.6975 PRESSAVG: 3880000 13.5049 24.5254 4.74978 24.5255 16.5658 -0.747281 4.74977 -0.747309 -40.5071 GPRESSAVG: 3880000 13.3968 23.9998 5.20211 25.1026 16.7379 -0.335749 4.18898 -1.24478 -40.4371 TIMING: 3880000 CPU: 10161.4, 0.00257188/step Wall: 10161.4, 0.00257188/step, 4.37219 hours remaining, 208.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3880000 594.0985 1807.8411 1704.9788 104.6711 -212125.9085 18160.0665 0.0000 0.0000 34459.0055 -155295.2471 298.8464 -189754.2526 -155204.5388 298.5431 -127.0664 -90.2951 563055.7436 -3.4788 -3.4341 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3880000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3880000 WRITING COORDINATES TO RESTART FILE AT STEP 3880000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3880000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 10165.5 LDB: ============== END OF LOAD BALANCING =============== 10165.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10165.5 LDB: ============= START OF LOAD BALANCING ============== 10165.7 LDB: Largest compute 5839 load 0.023399 is 19.6% of average load 0.119621 LDB: Average compute 0.001340 is 1.1% of average load 0.119621 LDB: TIME 10165.7 LOAD: AVG 0.119621 MAX 0.16258 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.125 MB LDB: TIME 10165.7 LOAD: AVG 0.119621 MAX 0.16258 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.125 MB LDB: TIME 10165.7 LOAD: AVG 0.119621 MAX 0.16258 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.125 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10165.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10165.7 PRESSURE: 3881000 -280.373 37.1551 52.3416 37.155 53.2802 -17.0881 52.3416 -17.0895 -85.0945 GPRESSURE: 3881000 -238.514 0.246266 -5.87975 155.071 61.1726 -18.1769 80.6081 -67.3331 -36.5374 PRESSAVG: 3881000 -7.41083 -5.2309 25.7043 -5.23092 4.81065 -11.5243 25.7042 -11.5244 6.21313 GPRESSAVG: 3881000 -7.38426 -5.48074 25.7783 -5.12039 4.71736 -11.8094 25.8076 -10.7917 6.14096 TIMING: 3881000 CPU: 10164.1, 0.00272215/step Wall: 10164.1, 0.00272215/step, 4.6269 hours remaining, 208.804688 MB of memory in use. ENERGY: 3881000 600.0558 1771.0353 1710.7233 103.0382 -211908.4415 17932.6582 0.0000 0.0000 34598.0678 -155192.8630 300.0524 -189790.9307 -155094.9632 299.2277 -104.0624 -71.2929 561070.8924 1.2043 1.1580 PRESSURE: 3882000 215.638 60.6558 -57.1994 60.656 35.8249 96.6702 -57.199 96.6703 -39.3161 GPRESSURE: 3882000 187.4 59.1383 -98.078 54.2646 55.3817 69.2509 -7.72739 108.969 84.779 PRESSAVG: 3882000 -30.7048 10.0123 20.3452 10.0123 17.8133 -8.36958 20.3453 -8.36956 28.9367 GPRESSAVG: 3882000 -30.4685 10.4287 20.2398 10.0043 17.5733 -8.30647 20.0624 -8.74503 29.0776 TIMING: 3882000 CPU: 10166.7, 0.0025766/step Wall: 10166.7, 0.0025766/step, 4.37879 hours remaining, 208.875000 MB of memory in use. ENERGY: 3882000 582.0897 1784.5762 1734.8391 114.5295 -212221.2052 18436.7277 0.0000 0.0000 34560.5755 -155007.8676 299.7272 -189568.4431 -154914.5897 300.1693 70.7156 109.1868 562390.8301 5.3484 5.3941 PRESSURE: 3883000 -102.536 -11.581 -60.5697 -11.5801 219.337 76.0003 -60.5696 75.9995 159.275 GPRESSURE: 3883000 -59.1417 41.5487 -52.6384 -0.995592 227.414 139.832 -14.5879 71.6937 204.14 PRESSAVG: 3883000 20.4002 48.7363 -19.5593 48.7362 -0.93115 29.9536 -19.5593 29.9536 -42.6729 GPRESSAVG: 3883000 20.1725 48.7233 -19.8507 48.4878 -0.875508 30.16 -19.1906 29.8397 -42.7835 TIMING: 3883000 CPU: 10169.3, 0.00257657/step Wall: 10169.3, 0.00257657/step, 4.37803 hours remaining, 209.058594 MB of memory in use. ENERGY: 3883000 583.8268 1753.2442 1712.5970 95.8169 -212458.6362 18518.7753 0.0000 0.0000 34411.8295 -155382.5464 298.4372 -189794.3759 -155286.6653 299.1072 92.0253 124.1376 562625.6280 -7.7346 -7.8288 PRESSURE: 3884000 8.72236 60.103 -175.704 60.1033 14.1318 -96.0568 -175.704 -96.0565 -6.97658 GPRESSURE: 3884000 52.9287 64.2455 -261.876 -23.1561 27.5378 -121.335 -114.818 -101.925 21.3801 PRESSAVG: 3884000 34.7128 -12.4581 -8.45347 -12.4581 -3.53323 -24.7884 -8.45345 -24.7883 -19.2696 GPRESSAVG: 3884000 34.7925 -12.414 -8.16821 -12.7626 -3.30931 -24.3018 -8.36009 -24.9678 -19.3422 TIMING: 3884000 CPU: 10171.8, 0.00257151/step Wall: 10171.8, 0.00257151/step, 4.36871 hours remaining, 209.058594 MB of memory in use. ENERGY: 3884000 616.5846 1840.7542 1711.8944 88.0143 -212148.4627 18243.3302 0.0000 0.0000 34522.4511 -155125.4339 299.3966 -189647.8850 -155031.5869 299.8930 5.2925 33.9489 561728.2643 3.9700 4.0470 LDB: ============= START OF LOAD BALANCING ============== 10175.8 LDB: ============== END OF LOAD BALANCING =============== 10175.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10175.8 LDB: ============= START OF LOAD BALANCING ============== 10176 LDB: Largest compute 5839 load 0.023640 is 19.7% of average load 0.119699 LDB: Average compute 0.001340 is 1.1% of average load 0.119699 LDB: TIME 10176 LOAD: AVG 0.119699 MAX 0.162278 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.492 MB LDB: TIME 10176 LOAD: AVG 0.119699 MAX 0.162278 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.496 MB LDB: TIME 10176 LOAD: AVG 0.119699 MAX 0.162278 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.496 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10176 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10176 PRESSURE: 3885000 -155.338 -94.5582 -24.2066 -94.5584 223.513 -1.17581 -24.2065 -1.17615 -99.0454 GPRESSURE: 3885000 -73.1091 -90.1585 -70.9388 -78.5551 227.067 44.7064 19.0581 24.4579 -98.1367 PRESSAVG: 3885000 -38.7858 4.12337 -16.83 4.12336 29.9164 13.134 -16.83 13.134 18.7073 GPRESSAVG: 3885000 -38.8482 4.24153 -17.1363 4.45198 29.741 12.4656 -16.8276 13.7632 18.9092 TIMING: 3885000 CPU: 10174.4, 0.00259006/step Wall: 10174.4, 0.00259006/step, 4.3995 hours remaining, 211.246094 MB of memory in use. ENERGY: 3885000 594.1430 1854.3555 1717.0695 101.0205 -212211.5701 18146.4757 0.0000 0.0000 34299.2691 -155499.2368 297.4610 -189798.5059 -155406.0383 298.9691 -10.2904 18.6071 560487.9125 3.2793 3.2674 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3885000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3885000 WRITING COORDINATES TO RESTART FILE AT STEP 3885000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3885000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3886000 -227.873 -206.206 -43.9626 -206.204 -263.495 -45.8775 -43.9621 -45.8771 -144.641 GPRESSURE: 3886000 -220.935 -172.278 -27.0998 -167.912 -216.377 -86.0768 -45.9368 -71.777 -100.858 PRESSAVG: 3886000 8.00159 20.0537 6.91538 20.0537 -27.7493 -18.7276 6.91534 -18.7276 23.9781 GPRESSAVG: 3886000 7.89774 19.7423 6.7419 19.875 -27.7254 -18.6613 6.63991 -19.1707 24.0353 TIMING: 3886000 CPU: 10177, 0.00259682/step Wall: 10177, 0.00259682/step, 4.41027 hours remaining, 211.644531 MB of memory in use. ENERGY: 3886000 609.7582 1723.5636 1713.8065 93.2081 -212141.5721 17893.7239 0.0000 0.0000 34589.3250 -155518.1868 299.9766 -190107.5119 -155415.7439 299.1124 -212.0029 -179.3901 561558.2567 1.4101 1.4025 PRESSURE: 3887000 227.896 -0.264921 -48.0797 -0.265328 -49.5595 25.4333 -48.0786 25.4327 -372.576 GPRESSURE: 3887000 291.278 7.1081 -63.2812 8.41027 -95.3027 43.8403 -14.4505 40.4214 -292.13 PRESSAVG: 3887000 6.58649 5.3379 -40.2583 5.33793 -21.2909 -32.7262 -40.2583 -32.7262 -7.02013 GPRESSAVG: 3887000 6.75737 5.2091 -39.8891 5.72642 -21.1505 -32.7458 -40.4586 -32.6857 -7.16894 TIMING: 3887000 CPU: 10179.6, 0.00256991/step Wall: 10179.6, 0.00256991/step, 4.36386 hours remaining, 211.644531 MB of memory in use. ENERGY: 3887000 629.3660 1786.5210 1738.1672 109.4345 -212269.7059 18275.8409 0.0000 0.0000 34319.5772 -155410.7990 297.6372 -189730.3763 -155317.6240 298.9150 -64.7464 -32.0517 563994.0130 -7.2415 -7.1873 PRESSURE: 3888000 13.5344 136.264 -42.9752 136.264 24.0259 72.1138 -42.9745 72.1149 -70.5693 GPRESSURE: 3888000 54.0369 83.0572 -12.4314 193.858 57.7631 64.1789 -125.858 156.601 -46.1538 PRESSAVG: 3888000 -4.66125 13.6579 -0.0210489 13.6579 9.76261 55.0611 -0.0210465 55.0611 -0.7578 GPRESSAVG: 3888000 -4.27843 13.8595 -0.123866 13.7303 9.53633 55.3084 0.176799 55.1268 -0.833949 TIMING: 3888000 CPU: 10182.2, 0.0025725/step Wall: 10182.2, 0.0025725/step, 4.36754 hours remaining, 211.644531 MB of memory in use. ENERGY: 3888000 599.5560 1746.8145 1737.6612 103.4478 -212586.6782 18360.8108 0.0000 0.0000 34744.9409 -155293.4471 301.3261 -190038.3880 -155197.6504 299.0203 -11.0030 21.8821 562133.3986 1.4479 1.4746 LDB: ============= START OF LOAD BALANCING ============== 10186.1 LDB: ============== END OF LOAD BALANCING =============== 10186.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10186.1 LDB: ============= START OF LOAD BALANCING ============== 10186.4 LDB: Largest compute 5838 load 0.023480 is 19.6% of average load 0.119666 LDB: Average compute 0.001343 is 1.1% of average load 0.119666 LDB: TIME 10186.4 LOAD: AVG 0.119666 MAX 0.161174 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.461 MB LDB: TIME 10186.4 LOAD: AVG 0.119666 MAX 0.161174 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.461 MB LDB: TIME 10186.4 LOAD: AVG 0.119666 MAX 0.161174 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.461 MB LDB: ============== END OF LOAD BALANCING =============== 10186.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10186.4 PRESSURE: 3889000 158.725 49.8188 -73.0702 49.8187 42.9466 49.956 -73.0717 49.9555 127.905 GPRESSURE: 3889000 165.372 99.0084 -117.969 30.2393 128.941 84.7926 25.3718 41.2204 133.491 PRESSAVG: 3889000 -8.06204 35.5537 -16.4356 35.5537 -25.4768 30.1293 -16.4357 30.1293 22.0348 GPRESSAVG: 3889000 -8.39804 35.903 -16.1679 34.8492 -25.3691 29.9913 -16.6627 30.1247 22.0328 TIMING: 3889000 CPU: 10184.8, 0.00258675/step Wall: 10184.8, 0.00258675/step, 4.39102 hours remaining, 207.460938 MB of memory in use. ENERGY: 3889000 593.3830 1745.4050 1704.1795 113.1732 -212698.3677 18559.5503 0.0000 0.0000 34357.6455 -155625.0312 297.9673 -189982.6768 -155536.2941 298.9786 109.8587 142.6011 561666.3530 -3.8347 -3.9114 PRESSURE: 3890000 -85.384 -102.294 147.059 -102.294 -273.068 262.424 147.057 262.424 -165.77 GPRESSURE: 3890000 -69.586 -115.611 224.198 -107.304 -245.047 266.927 79.9849 289.691 -112.024 PRESSAVG: 3890000 -5.42468 -10.6173 -3.97953 -10.6174 -7.29118 -17.1487 -3.97948 -17.1488 11.9739 GPRESSAVG: 3890000 -5.64312 -10.8337 -3.68657 -10.9222 -7.33254 -16.8759 -4.26079 -17.262 12.2514 TIMING: 3890000 CPU: 10187.3, 0.00256907/step Wall: 10187.3, 0.00256907/step, 4.36029 hours remaining, 207.664062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3890000 592.2029 1783.4611 1700.7395 101.4603 -212295.9362 18147.8829 0.0000 0.0000 34452.9750 -155517.2144 298.7941 -189970.1894 -155424.1389 297.8225 -174.7407 -142.2190 561882.3098 -0.2473 -0.2414 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3890000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3890000 WRITING COORDINATES TO RESTART FILE AT STEP 3890000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3890000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3891000 258.876 -129.135 25.4181 -129.134 -18.7903 91.3881 25.4175 91.3885 -92.9963 GPRESSURE: 3891000 253.874 -58.0578 -17.9659 -136.033 33.5375 61.3707 23.0235 50.2734 -27.0791 PRESSAVG: 3891000 -9.60678 -0.945191 -1.98526 -0.945163 16.0189 48.7644 -1.98527 48.7643 -15.2282 GPRESSAVG: 3891000 -9.34829 -0.806251 -2.28727 -0.67126 16.0769 48.931 -1.588 48.3823 -15.2768 TIMING: 3891000 CPU: 10189.9, 0.00259644/step Wall: 10189.9, 0.00259644/step, 4.40601 hours remaining, 207.664062 MB of memory in use. ENERGY: 3891000 607.3333 1762.5092 1737.2363 110.4688 -212543.2545 18235.4232 0.0000 0.0000 34545.8241 -155544.4596 299.5993 -190090.2837 -155445.1616 298.2992 49.0298 86.7775 560310.1039 -2.9387 -2.8494 PRESSURE: 3892000 -347.423 -103.506 47.0059 -103.508 201.781 149.577 47.0054 149.579 -175.451 GPRESSURE: 3892000 -314.678 -121.775 49.9566 -130.845 209.071 25.6603 81.7365 251.799 -111.696 PRESSAVG: 3892000 19.1474 6.46375 -39.2994 6.46374 3.95039 -20.6899 -39.2993 -20.69 -12.8994 GPRESSAVG: 3892000 19.0802 6.71708 -39.3965 6.63322 4.19464 -20.7999 -39.538 -20.5244 -13.1797 TIMING: 3892000 CPU: 10192.5, 0.00257289/step Wall: 10192.5, 0.00257289/step, 4.36534 hours remaining, 207.664062 MB of memory in use. ENERGY: 3892000 658.6611 1776.5305 1750.6119 106.1490 -212080.0593 18199.1626 0.0000 0.0000 34535.1151 -155053.8291 299.5064 -189588.9442 -154959.8397 299.3518 -107.0311 -72.4343 562313.0894 3.3995 3.3650 LDB: ============= START OF LOAD BALANCING ============== 10196.4 LDB: ============== END OF LOAD BALANCING =============== 10196.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10196.4 LDB: ============= START OF LOAD BALANCING ============== 10196.7 LDB: Largest compute 5839 load 0.022583 is 18.9% of average load 0.119735 LDB: Average compute 0.001340 is 1.1% of average load 0.119735 LDB: TIME 10196.7 LOAD: AVG 0.119735 MAX 0.16093 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.359 MB LDB: TIME 10196.7 LOAD: AVG 0.119735 MAX 0.16093 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.605 MB LDB: TIME 10196.7 LOAD: AVG 0.119735 MAX 0.16093 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.605 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10196.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10196.7 PRESSURE: 3893000 -135.511 -77.0817 157.362 -77.0816 -154.013 68.7704 157.362 68.7699 -34.0615 GPRESSURE: 3893000 -74.6699 -76.0969 177.25 -85.9312 -89.6559 87.1848 125.703 62.8023 -57.9295 PRESSAVG: 3893000 16.0854 22.3059 -17.9529 22.3059 -10.3268 -9.50332 -17.9529 -9.50331 15.9578 GPRESSAVG: 3893000 16.2267 22.5319 -18.2486 22.0906 -10.6431 -9.535 -18.0751 -9.30148 16.0348 TIMING: 3893000 CPU: 10195.1, 0.00259053/step Wall: 10195.1, 0.00259053/step, 4.39454 hours remaining, 207.515625 MB of memory in use. ENERGY: 3893000 594.0777 1810.8670 1725.6203 98.7780 -212380.0124 18191.0852 0.0000 0.0000 34464.0047 -155495.5795 298.8897 -189959.5841 -155402.5420 299.6084 -107.8620 -74.0851 562453.4834 7.2388 7.2061 PRESSURE: 3894000 -1.73758 -127.656 -17.7042 -127.657 165.1 -58.8489 -17.704 -58.8483 -81.9034 GPRESSURE: 3894000 3.79431 -179.923 -46.0685 -51.4643 177.508 -123.358 36.4416 -70.5487 -5.5588 PRESSAVG: 3894000 -21.0534 25.5966 -11.3631 25.5966 -2.17219 -1.9074 -11.3632 -1.90737 21.9241 GPRESSAVG: 3894000 -21.1819 25.0646 -11.2831 25.4787 -2.10482 -1.84454 -11.3101 -2.17171 22.0245 TIMING: 3894000 CPU: 10197.7, 0.00257808/step Wall: 10197.7, 0.00257808/step, 4.3727 hours remaining, 207.515625 MB of memory in use. ENERGY: 3894000 567.3496 1800.2011 1729.5636 108.2228 -212396.5679 18239.1327 0.0000 0.0000 34340.6092 -155611.4889 297.8196 -189952.0981 -155524.4113 298.6294 27.1529 58.5812 561340.4429 -0.4339 -0.4208 PRESSURE: 3895000 -95.2507 49.7007 203.965 49.7011 -167.336 -13.9474 203.964 -13.9467 42.0103 GPRESSURE: 3895000 -88.7825 -2.88662 202.004 27.1362 -96.4788 -20.6063 203.734 52.9892 69.6377 PRESSAVG: 3895000 54.3757 -0.278727 25.4877 -0.27877 -29.4365 -17.0139 25.4877 -17.0139 -15.2869 GPRESSAVG: 3895000 54.5659 -0.0454368 25.5167 -0.365984 -29.2915 -16.8049 25.4785 -16.9371 -15.4892 TIMING: 3895000 CPU: 10200.2, 0.00257766/step Wall: 10200.2, 0.00257766/step, 4.37128 hours remaining, 207.515625 MB of memory in use. ENERGY: 3895000 616.8941 1786.9216 1712.7787 114.3215 -212741.9267 18511.9292 0.0000 0.0000 34440.3528 -155558.7289 298.6846 -189999.0817 -155464.1594 298.5517 -73.5255 -38.5412 562037.4307 3.2174 3.2617 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3895000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3895000 WRITING COORDINATES TO RESTART FILE AT STEP 3895000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3895000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3896000 -99.7464 -33.3049 98.6409 -33.305 -104.375 183.574 98.6406 183.574 -142.122 GPRESSURE: 3896000 -21.9395 -112.928 100.076 49.3353 -43.4441 143.283 53.3204 107.799 -177.706 PRESSAVG: 3896000 -7.35999 -15.6361 -26.1319 -15.6361 -23.838 -27.0767 -26.1319 -27.0768 23.2636 GPRESSAVG: 3896000 -7.40384 -15.4547 -26.0476 -15.4314 -23.823 -27.2528 -26.4075 -27.2264 23.3556 TIMING: 3896000 CPU: 10202.9, 0.0027034/step Wall: 10202.9, 0.0027034/step, 4.58376 hours remaining, 207.515625 MB of memory in use. ENERGY: 3896000 604.1536 1798.2350 1715.4316 103.1570 -212215.9876 18050.7111 0.0000 0.0000 34404.8823 -155539.4170 298.3770 -189944.2993 -155450.0144 299.7702 -115.4143 -81.0299 561216.6607 -2.6448 -2.6237 LDB: ============= START OF LOAD BALANCING ============== 10206.9 LDB: ============== END OF LOAD BALANCING =============== 10206.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10206.9 LDB: ============= START OF LOAD BALANCING ============== 10207.1 LDB: Largest compute 5840 load 0.023212 is 19.4% of average load 0.119732 LDB: Average compute 0.001344 is 1.1% of average load 0.119732 LDB: TIME 10207.1 LOAD: AVG 0.119732 MAX 0.161145 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.934 MB LDB: TIME 10207.1 LOAD: AVG 0.119732 MAX 0.161145 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.934 MB LDB: TIME 10207.1 LOAD: AVG 0.119732 MAX 0.161145 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.934 MB LDB: ============== END OF LOAD BALANCING =============== 10207.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10207.1 PRESSURE: 3897000 6.2695 88.9397 77.481 88.9394 302.183 36.1297 77.4812 36.1301 35.3712 GPRESSURE: 3897000 54.0966 187.801 72.1686 25.2098 340.738 90.4292 94.9314 -12.5255 50.9332 PRESSAVG: 3897000 -0.315184 -43.9893 -5.42591 -43.9893 12.513 9.49991 -5.42589 9.49985 -16.6479 GPRESSAVG: 3897000 -0.118975 -43.9008 -5.89114 -43.8681 12.5738 9.56498 -5.25524 9.48655 -16.6685 TIMING: 3897000 CPU: 10205.5, 0.00259354/step Wall: 10205.5, 0.00259354/step, 4.39677 hours remaining, 206.218750 MB of memory in use. ENERGY: 3897000 585.0747 1794.5952 1713.9242 98.9371 -212722.4153 18552.6632 0.0000 0.0000 34643.8982 -155333.3227 300.4499 -189977.2209 -155234.5104 299.2704 114.6078 148.5894 561582.5351 -1.4834 -1.4045 PRESSURE: 3898000 -112.359 9.92762 49.9192 9.92824 -112.421 -16.7785 49.9189 -16.7771 -36.6162 GPRESSURE: 3898000 -53.6986 -29.6537 -17.4899 15.8759 -92.6538 -53.5261 113.922 13.5404 -20.6363 PRESSAVG: 3898000 -7.43501 29.5518 -20.0087 29.5518 22.9454 11.2154 -20.0088 11.2154 -10.0433 GPRESSAVG: 3898000 -7.4118 29.1203 -20.1854 29.7198 23.2065 11.2447 -19.9629 11.7196 -10.203 TIMING: 3898000 CPU: 10208.1, 0.00258329/step Wall: 10208.1, 0.00258329/step, 4.37868 hours remaining, 206.421875 MB of memory in use. ENERGY: 3898000 594.4974 1854.0419 1722.2618 104.6837 -212530.2600 18268.2738 0.0000 0.0000 34523.1317 -155463.3697 299.4025 -189986.5014 -155372.8428 299.2337 -87.1321 -55.6629 562066.0489 1.8224 1.8639 PRESSURE: 3899000 -105.299 6.46234 109.083 6.46239 -284.113 120.988 109.083 120.987 -344.314 GPRESSURE: 3899000 -2.7765 -45.9724 67.5762 31.6793 -230.327 54.1237 75.7455 106.567 -379.752 PRESSAVG: 3899000 4.29724 -8.33922 38.5172 -8.33925 -10.9107 -9.7586 38.5172 -9.75859 -2.53573 GPRESSAVG: 3899000 4.41742 -8.33502 38.8384 -8.22975 -10.974 -10.0655 38.8497 -9.85805 -2.49587 TIMING: 3899000 CPU: 10210.7, 0.00258442/step Wall: 10210.7, 0.00258442/step, 4.37987 hours remaining, 206.421875 MB of memory in use. ENERGY: 3899000 622.9235 1781.5027 1713.4709 98.7476 -211808.9119 17953.9566 0.0000 0.0000 34346.6415 -155291.6691 297.8719 -189638.3106 -155196.7335 299.5313 -244.5752 -204.2852 562904.8377 -3.0497 -3.0175 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3900000 WRITING COORDINATES TO RESTART FILE AT STEP 3900000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3900000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3900000 -223.275 -51.1117 60.6568 -51.1131 -138.491 43.8523 60.6573 43.8532 -419.782 GPRESSURE: 3900000 -294.228 -60.2828 103.739 -12.129 -76.5044 -2.79047 121.522 89.7781 -322 PRESSAVG: 3900000 -14.1314 1.40169 15.5194 1.40169 27.6079 13.1496 15.5195 13.1496 -13.218 GPRESSAVG: 3900000 -14.1843 1.164 15.8395 1.49607 27.7595 13.1833 15.3282 13.1625 -13.1783 TIMING: 3900000 CPU: 10213.4, 0.00271304/step Wall: 10213.4, 0.00271304/step, 4.59709 hours remaining, 206.421875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3900000 609.7094 1818.6320 1761.3188 98.5732 -212025.1166 17871.1462 0.0000 0.0000 34538.8906 -155326.8463 299.5392 -189865.7369 -155232.3679 299.4012 -260.5163 -230.9106 563756.3698 0.0862 0.1323 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3900000 LDB: ============= START OF LOAD BALANCING ============== 10217.4 LDB: ============== END OF LOAD BALANCING =============== 10217.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10217.4 LDB: ============= START OF LOAD BALANCING ============== 10217.6 LDB: Largest compute 5840 load 0.023621 is 19.7% of average load 0.119644 LDB: Average compute 0.001344 is 1.1% of average load 0.119644 LDB: TIME 10217.6 LOAD: AVG 0.119644 MAX 0.162878 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.785 MB LDB: TIME 10217.6 LOAD: AVG 0.119644 MAX 0.162878 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.809 MB LDB: TIME 10217.6 LOAD: AVG 0.119644 MAX 0.162878 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.809 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10217.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10217.6 PRESSURE: 3901000 -84.0422 153.11 -136.633 153.11 19.8305 80.6756 -136.633 80.6757 -49.0444 GPRESSURE: 3901000 -56.948 170.569 -188.346 126.256 65.433 62.4526 -136.799 107.096 -28.9385 PRESSAVG: 3901000 -1.62122 -7.20938 -31.3918 -7.20937 52.508 14.7643 -31.3918 14.7643 -57.1296 GPRESSAVG: 3901000 -1.91015 -6.68491 -31.5535 -7.56063 52.5909 14.5207 -31.5172 14.7585 -57.0735 TIMING: 3901000 CPU: 10216, 0.00260572/step Wall: 10216, 0.00260572/step, 4.41453 hours remaining, 208.769531 MB of memory in use. ENERGY: 3901000 600.9738 1784.5194 1714.5379 102.7450 -212232.3063 18168.2406 0.0000 0.0000 34682.9530 -155178.3366 300.7886 -189861.2897 -155086.2603 299.7845 -37.7520 -6.8178 562890.9442 -2.0809 -2.1309 PRESSURE: 3902000 -159.38 64.0958 -24.4456 64.0947 -198.928 13.4104 -24.4453 13.4108 -144.262 GPRESSURE: 3902000 -169.71 107.788 -55.7064 22.2364 -190.088 73.2286 -11.8621 62.6593 -49.1152 PRESSAVG: 3902000 -2.01252 4.743 -15.7608 4.74298 -25.6528 10.4166 -15.7607 10.4167 11.7522 GPRESSAVG: 3902000 -1.72501 4.11848 -15.7068 4.89148 -25.9392 10.8549 -15.6402 10.0819 11.8307 TIMING: 3902000 CPU: 10218.6, 0.00257602/step Wall: 10218.6, 0.00257602/step, 4.36349 hours remaining, 209.011719 MB of memory in use. ENERGY: 3902000 611.0062 1778.5005 1715.6003 92.3278 -211861.7740 17959.0021 0.0000 0.0000 34740.7241 -154964.6130 301.2896 -189705.3371 -154873.3310 299.8385 -167.5233 -136.3044 564402.3939 -5.3044 -5.2778 PRESSURE: 3903000 -39.301 -34.3199 -9.68821 -34.3198 77.6398 0.363258 -9.68871 0.362657 -200.103 GPRESSURE: 3903000 23.4027 -70.292 83.0929 -63.0951 111.523 -26.63 -68.3253 -14.6527 -196.666 PRESSAVG: 3903000 5.25009 22.971 -9.39355 22.971 -6.89434 5.02742 -9.39354 5.02744 2.41802 GPRESSAVG: 3903000 5.35498 23.4589 -9.58334 23.0547 -6.88087 5.0701 -9.10412 5.1897 2.18811 TIMING: 3903000 CPU: 10221.2, 0.00257014/step Wall: 10221.2, 0.00257014/step, 4.35281 hours remaining, 209.011719 MB of memory in use. ENERGY: 3903000 547.6607 1709.3368 1742.9182 83.2100 -211961.0731 18212.6085 0.0000 0.0000 34551.5750 -155113.7640 299.6492 -189665.3390 -155016.1137 299.7309 -53.9216 -20.5802 563483.8156 0.2579 0.2207 PRESSURE: 3904000 -231.484 -61.7481 -34.2312 -61.7488 -50.3425 -115.326 -34.2307 -115.325 -203.525 GPRESSURE: 3904000 -177.118 -14.8168 5.71085 -63.5667 -91.1656 -137.974 -8.4069 -109.366 -120.141 PRESSAVG: 3904000 55.6308 -13.1005 9.34317 -13.1005 -22.3827 -2.40558 9.34322 -2.40553 -18.2573 GPRESSAVG: 3904000 55.652 -13.1458 9.27006 -13.3064 -22.3064 -2.41817 8.98622 -2.36009 -18.1922 TIMING: 3904000 CPU: 10223.7, 0.00257227/step Wall: 10223.7, 0.00257227/step, 4.35572 hours remaining, 209.140625 MB of memory in use. ENERGY: 3904000 580.4550 1781.9793 1720.2608 108.1900 -211990.8504 18175.8314 0.0000 0.0000 34737.8796 -154886.2542 301.2649 -189624.1338 -154789.2254 300.0152 -161.7838 -129.4750 564639.7530 4.9969 5.0511 LDB: ============= START OF LOAD BALANCING ============== 10227.7 LDB: ============== END OF LOAD BALANCING =============== 10227.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10227.7 LDB: ============= START OF LOAD BALANCING ============== 10227.9 LDB: Largest compute 5839 load 0.024167 is 20.2% of average load 0.119639 LDB: Average compute 0.001347 is 1.1% of average load 0.119639 LDB: TIME 10227.9 LOAD: AVG 0.119639 MAX 0.160656 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.113 MB LDB: TIME 10227.9 LOAD: AVG 0.119639 MAX 0.160656 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.316 MB LDB: TIME 10227.9 LOAD: AVG 0.119639 MAX 0.160656 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.316 MB LDB: ============== END OF LOAD BALANCING =============== 10227.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10227.9 PRESSURE: 3905000 -9.03487 -51.8364 145.802 -51.8359 -407.099 -102.842 145.802 -102.843 -237.059 GPRESSURE: 3905000 22.8248 -1.42857 157.551 -16.3331 -326.41 -150.329 80.2693 -122 -247.618 PRESSAVG: 3905000 17.1083 -0.675425 -19.803 -0.675431 -11.9416 0.177502 -19.8031 0.17748 -39.5463 GPRESSAVG: 3905000 16.9912 -0.836265 -19.6835 -0.832943 -11.7634 0.205783 -19.972 0.0606898 -39.6574 TIMING: 3905000 CPU: 10226.3, 0.00258379/step Wall: 10226.3, 0.00258379/step, 4.3745 hours remaining, 206.675781 MB of memory in use. ENERGY: 3905000 621.9485 1807.2479 1719.6763 106.1570 -211874.6208 18038.4661 0.0000 0.0000 34657.1817 -154923.9432 300.5651 -189581.1250 -154826.7082 300.7629 -217.7310 -183.7342 563239.0174 -11.4599 -11.4765 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3905000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3905000 WRITING COORDINATES TO RESTART FILE AT STEP 3905000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3905000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3906000 -44.9741 -73.8445 -171.615 -73.8433 7.00524 172.139 -171.614 172.14 -221.08 GPRESSURE: 3906000 42.463 -27.2624 -123.125 -63.0599 3.28647 91.7704 -208.309 156.399 -210.753 PRESSAVG: 3906000 37.0776 -32.3455 -14.9209 -32.3455 -27.9954 -6.81462 -14.9208 -6.81461 11.0044 GPRESSAVG: 3906000 36.727 -32.29 -15.2015 -32.241 -27.9022 -7.00299 -14.6536 -6.57455 11.1297 TIMING: 3906000 CPU: 10229.3, 0.00292963/step Wall: 10229.3, 0.00292963/step, 4.95921 hours remaining, 206.914062 MB of memory in use. ENERGY: 3906000 560.9915 1799.2159 1719.2156 99.8699 -211781.3789 18034.3563 0.0000 0.0000 34461.3460 -155106.3838 298.8667 -189567.7299 -155015.4249 300.3416 -86.3496 -55.0011 562038.2185 6.6955 6.6515 PRESSURE: 3907000 -111.949 -116.196 -107.909 -116.197 78.8544 181.072 -107.908 181.072 -189.072 GPRESSURE: 3907000 -109.317 -79.0285 -31.3856 -141.941 130.296 146.631 -176.651 173.285 -143.862 PRESSAVG: 3907000 5.56834 -17.4045 -4.12795 -17.4044 -20.0862 -7.77094 -4.12794 -7.77092 26.1906 GPRESSAVG: 3907000 5.81949 -17.6482 -3.68115 -17.374 -20.196 -7.92471 -4.32464 -7.78995 26.2034 TIMING: 3907000 CPU: 10231.8, 0.00256525/step Wall: 10231.8, 0.00256525/step, 4.34168 hours remaining, 206.914062 MB of memory in use. ENERGY: 3907000 631.8832 1779.9897 1703.5204 105.6066 -211993.3426 18117.5091 0.0000 0.0000 34535.7541 -155119.0795 299.5120 -189654.8335 -155032.0744 300.1070 -74.0553 -40.9609 562701.1944 3.8909 3.9423 PRESSURE: 3908000 -205.019 -3.25365 -40.2129 -3.25378 110.959 -28.3583 -40.2115 -28.3568 -53.2892 GPRESSURE: 3908000 -143.916 -48.1669 -1.35151 -5.78289 127.115 25.5965 35.0713 -39.5301 -25.6636 PRESSAVG: 3908000 -25.3279 0.858078 22.7721 0.858123 57.7182 -20.6313 22.7721 -20.6313 -29.0863 GPRESSAVG: 3908000 -25.3714 0.806582 22.539 1.30376 57.4455 -20.3033 22.6939 -20.901 -28.5201 TIMING: 3908000 CPU: 10234.4, 0.00257212/step Wall: 10234.4, 0.00257212/step, 4.3526 hours remaining, 206.914062 MB of memory in use. ENERGY: 3908000 596.8472 1738.7393 1727.1190 93.4240 -212295.7678 18284.0987 0.0000 0.0000 34682.2769 -155173.2628 300.7827 -189855.5397 -155076.3167 299.3909 -49.1163 -14.1548 561983.3115 1.1014 1.1847 LDB: ============= START OF LOAD BALANCING ============== 10238.3 LDB: ============== END OF LOAD BALANCING =============== 10238.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10238.3 LDB: ============= START OF LOAD BALANCING ============== 10238.6 LDB: Largest compute 5839 load 0.025762 is 21.5% of average load 0.119605 LDB: Average compute 0.001349 is 1.1% of average load 0.119605 LDB: TIME 10238.6 LOAD: AVG 0.119605 MAX 0.16115 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.074 MB LDB: TIME 10238.6 LOAD: AVG 0.119605 MAX 0.16115 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.277 MB LDB: TIME 10238.6 LOAD: AVG 0.119605 MAX 0.16115 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.277 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10238.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10238.6 PRESSURE: 3909000 -97.7949 -75.7473 18.3194 -75.7473 -164.54 77.5987 18.32 77.5985 -153.705 GPRESSURE: 3909000 -119.053 -67.2312 47.4255 -105.364 -95.3247 2.85046 45.6062 109.427 -97.1389 PRESSAVG: 3909000 0.415785 -23.1971 -17.3183 -23.1971 27.5294 19.377 -17.3183 19.377 -29.7185 GPRESSAVG: 3909000 0.279832 -23.173 -17.3417 -23.5692 27.636 19.32 -17.079 19.917 -29.5685 TIMING: 3909000 CPU: 10237, 0.0025802/step Wall: 10237, 0.0025802/step, 4.36556 hours remaining, 207.718750 MB of memory in use. ENERGY: 3909000 601.9735 1733.3077 1721.4913 124.7788 -211833.8655 17966.1584 0.0000 0.0000 34378.8152 -155307.3406 298.1509 -189686.1559 -155213.9420 299.0686 -138.6798 -103.8390 561648.4229 -0.5911 -0.5509 PRESSURE: 3910000 -213.249 28.6779 61.8734 28.6774 -198.462 7.59655 61.8729 7.59564 -278.29 GPRESSURE: 3910000 -190.537 -28.6454 44.0504 0.0704831 -158.568 10.8412 91.4814 -98.9477 -246.681 PRESSAVG: 3910000 3.35212 16.9957 10.737 16.9957 18.7008 5.84642 10.737 5.84644 -2.92169 GPRESSAVG: 3910000 3.27838 17.2251 10.811 16.9385 18.9248 5.57378 10.8274 5.68206 -3.34952 TIMING: 3910000 CPU: 10239.5, 0.00257977/step Wall: 10239.5, 0.00257977/step, 4.36411 hours remaining, 207.863281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3910000 604.0647 1725.1701 1718.0609 92.5798 -211613.8083 17895.1443 0.0000 0.0000 34323.6041 -155255.1844 297.6721 -189578.7885 -155164.1041 299.2167 -230.0004 -198.5955 562901.6729 6.3771 6.2846 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3910000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3910000 WRITING COORDINATES TO RESTART FILE AT STEP 3910000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3910000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3911000 138.811 -84.5762 -150.233 -84.575 309.976 118.78 -150.234 118.78 -100.753 GPRESSURE: 3911000 139.958 -54.3911 -110.482 -102.365 343.96 123.523 -142.202 62.8069 -32.0128 PRESSAVG: 3911000 -6.26825 -11.7421 5.40048 -11.7421 17.4973 -3.41483 5.40049 -3.41479 -5.26236 GPRESSAVG: 3911000 -6.10585 -11.6408 5.44558 -11.9373 17.2545 -3.03898 4.83059 -3.73492 -5.30341 TIMING: 3911000 CPU: 10242.2, 0.00268047/step Wall: 10242.2, 0.00268047/step, 4.53372 hours remaining, 207.988281 MB of memory in use. ENERGY: 3911000 590.3667 1750.1776 1742.6875 92.8054 -212216.0632 18301.7982 0.0000 0.0000 34672.2573 -155065.9706 300.6958 -189738.2279 -154975.4153 300.6322 116.0115 150.6349 561569.0954 1.9889 1.9484 PRESSURE: 3912000 289.892 -123.565 182.961 -123.566 -119.249 -75.8409 182.961 -75.8405 25.8834 GPRESSURE: 3912000 322.017 -110.67 203.228 -182.029 -3.39123 -40.1065 87.0626 5.12028 -14.818 PRESSAVG: 3912000 6.02379 -4.67247 -3.09761 -4.67246 -3.01016 6.54026 -3.09761 6.54028 8.60357 GPRESSAVG: 3912000 5.99335 -5.1546 -3.28488 -4.58222 -3.10778 6.50985 -2.9166 6.62968 8.84131 TIMING: 3912000 CPU: 10244.8, 0.00257495/step Wall: 10244.8, 0.00257495/step, 4.35452 hours remaining, 207.988281 MB of memory in use. ENERGY: 3912000 589.3533 1821.6850 1733.0948 110.5904 -212389.0290 18432.8658 0.0000 0.0000 34469.6532 -155231.7866 298.9387 -189701.4398 -155138.2674 300.1167 65.5089 101.2693 561837.0541 3.8724 3.9090 LDB: ============= START OF LOAD BALANCING ============== 10248.7 LDB: ============== END OF LOAD BALANCING =============== 10248.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10248.7 LDB: ============= START OF LOAD BALANCING ============== 10249 LDB: Largest compute 5838 load 0.023309 is 19.5% of average load 0.119719 LDB: Average compute 0.001343 is 1.1% of average load 0.119719 LDB: TIME 10249 LOAD: AVG 0.119719 MAX 0.16419 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.676 MB LDB: TIME 10249 LOAD: AVG 0.119719 MAX 0.16419 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.918 MB LDB: TIME 10249 LOAD: AVG 0.119719 MAX 0.16419 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.918 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10249 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10249 PRESSURE: 3913000 -107.819 -176.764 66.8461 -176.764 -176.721 10.9236 66.8468 10.9238 9.46654 GPRESSURE: 3913000 -77.954 -256.409 50.9838 -77.8066 -165.688 111.333 64.459 -76.8696 55.2722 PRESSAVG: 3913000 -15.0599 -8.08595 -28.5098 -8.08596 34.7989 -7.96256 -28.5097 -7.96257 -25.588 GPRESSAVG: 3913000 -14.8652 -7.70494 -28.2978 -8.01881 34.8736 -8.2432 -28.8816 -8.00572 -25.7691 TIMING: 3913000 CPU: 10247.4, 0.0025925/step Wall: 10247.4, 0.0025925/step, 4.38348 hours remaining, 208.664062 MB of memory in use. ENERGY: 3913000 620.5871 1826.4997 1710.5767 112.8093 -212190.5095 18127.7129 0.0000 0.0000 34687.8396 -155104.4841 300.8309 -189792.3237 -155009.7196 300.0642 -91.6913 -62.7898 562836.1512 -1.9497 -1.9202 PRESSURE: 3914000 19.8377 131.912 11.2513 131.913 60.2075 -4.81606 11.2512 -4.81654 10.7356 GPRESSURE: 3914000 78.5683 14.9493 -24.8108 144.99 93.7339 -11.5397 13.544 26.8639 25.2166 PRESSAVG: 3914000 3.08893 5.27917 -30.4272 5.27914 -29.803 -7.48732 -30.4272 -7.48732 31.6856 GPRESSAVG: 3914000 3.0889 5.19983 -30.5614 5.70106 -29.6235 -7.43856 -30.0515 -7.33951 31.7127 TIMING: 3914000 CPU: 10250, 0.00257268/step Wall: 10250, 0.00257268/step, 4.34927 hours remaining, 209.035156 MB of memory in use. ENERGY: 3914000 586.7050 1774.3808 1729.1282 110.0817 -212282.6892 18341.6756 0.0000 0.0000 34397.9218 -155342.7962 298.3166 -189740.7180 -155255.9455 299.5098 30.2603 65.8396 562785.2734 1.6572 1.7260 PRESSURE: 3915000 -403.63 50.0099 -84.1523 50.0089 -88.7828 126.798 -84.1512 126.796 -189.181 GPRESSURE: 3915000 -379.998 77.1894 -107.364 55.858 -21.3964 172.897 -107.869 60.2793 -184.012 PRESSAVG: 3915000 -27.1337 6.37895 36.5207 6.37892 20.6173 30.5729 36.5207 30.5729 20.2672 GPRESSAVG: 3915000 -27.1929 7.21757 36.3813 5.72686 20.4065 30.2286 36.0775 30.6351 20.3523 TIMING: 3915000 CPU: 10252.5, 0.00256903/step Wall: 10252.5, 0.00256903/step, 4.34238 hours remaining, 209.035156 MB of memory in use. ENERGY: 3915000 655.6497 1730.5718 1686.3867 101.8331 -211708.2826 17898.5848 0.0000 0.0000 34352.2897 -155282.9668 297.9209 -189635.2565 -155187.0070 299.2095 -227.1978 -195.1353 562729.8201 4.5836 4.5220 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3915000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3915000 WRITING COORDINATES TO RESTART FILE AT STEP 3915000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3915000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3916000 -275.248 133.233 36.5446 133.234 137.413 -6.152 36.5451 -6.1527 -2.11563 GPRESSURE: 3916000 -175.764 241.3 -49.7685 31.6967 75.0904 -1.61634 97.5652 23.2462 65.4085 PRESSAVG: 3916000 -1.8599 13.594 -6.63471 13.594 0.990428 5.7443 -6.63471 5.7443 -11.1688 GPRESSAVG: 3916000 -1.67881 13.2562 -6.48287 14.0553 1.05602 6.10274 -6.55643 5.55639 -11.5338 TIMING: 3916000 CPU: 10255.1, 0.00260228/step Wall: 10255.1, 0.00260228/step, 4.39786 hours remaining, 209.160156 MB of memory in use. ENERGY: 3916000 615.8218 1723.9053 1719.8874 103.9837 -212295.7909 18346.9264 0.0000 0.0000 34486.1033 -155299.1629 299.0814 -189785.2662 -155198.4511 299.1709 -46.6502 -11.7551 562003.2248 -4.0128 -4.0522 LDB: ============= START OF LOAD BALANCING ============== 10259.1 LDB: ============== END OF LOAD BALANCING =============== 10259.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10259.1 LDB: ============= START OF LOAD BALANCING ============== 10259.3 LDB: Largest compute 5839 load 0.023128 is 19.3% of average load 0.119610 LDB: Average compute 0.001343 is 1.1% of average load 0.119610 LDB: TIME 10259.3 LOAD: AVG 0.11961 MAX 0.164409 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.906 MB LDB: TIME 10259.3 LOAD: AVG 0.11961 MAX 0.164409 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.039 MB LDB: TIME 10259.3 LOAD: AVG 0.11961 MAX 0.164409 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.039 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10259.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10259.3 PRESSURE: 3917000 -45.2306 64.0472 -72.0746 64.0474 -126.171 -19.8447 -72.0756 -19.8454 94.1477 GPRESSURE: 3917000 2.14286 -1.71023 -47.6837 117.704 -53.3306 9.67947 -110.869 -63.334 89.2827 PRESSAVG: 3917000 -12.3879 22.617 24.5701 22.617 -1.36972 -12.0784 24.5701 -12.0784 17.5351 GPRESSAVG: 3917000 -12.5535 22.5786 23.8003 22.6275 -1.43428 -12.3101 24.793 -11.9391 17.7855 TIMING: 3917000 CPU: 10257.7, 0.00259741/step Wall: 10257.7, 0.00259741/step, 4.38891 hours remaining, 207.859375 MB of memory in use. ENERGY: 3917000 580.0013 1835.7538 1715.3840 110.4014 -212048.6574 18074.2058 0.0000 0.0000 34409.1239 -155323.7872 298.4138 -189732.9111 -155234.9532 299.5205 -25.7513 12.6983 562217.1273 1.2591 1.2659 PRESSURE: 3918000 162.976 21.1292 41.1817 21.1311 -10.1717 -110.789 41.1812 -110.789 101.089 GPRESSURE: 3918000 164.957 176.167 10.8063 -42.2966 55.1549 -59.5729 37.4877 -175.287 144.803 PRESSAVG: 3918000 -24.5553 8.44343 19.4129 8.44347 16.0025 -18.7942 19.4128 -18.7942 5.81515 GPRESSAVG: 3918000 -24.6561 8.46418 19.8281 8.83226 16.2615 -18.7398 19.7845 -18.699 5.5473 TIMING: 3918000 CPU: 10260.3, 0.00258225/step Wall: 10260.3, 0.00258225/step, 4.36257 hours remaining, 207.871094 MB of memory in use. ENERGY: 3918000 597.5513 1831.0809 1740.9583 98.1592 -212585.7516 18390.4781 0.0000 0.0000 34431.9445 -155495.5793 298.6117 -189927.5238 -155401.1265 299.1650 84.6309 121.6383 560346.9608 -0.9126 -0.9491 PRESSURE: 3919000 28.5327 -15.6539 75.9725 -15.6545 -79.7581 -137.446 75.9725 -137.446 154.145 GPRESSURE: 3919000 76.8223 39.5666 90.7129 -55.138 -19.5324 -32.9171 68.8735 -198.448 141.685 PRESSAVG: 3919000 32.7095 7.20146 2.79279 7.20147 -8.4075 -3.86569 2.79279 -3.8657 -16.8686 GPRESSAVG: 3919000 33.0795 7.08497 2.9343 6.77346 -8.33669 -3.95442 2.56195 -4.2326 -17.1451 TIMING: 3919000 CPU: 10262.9, 0.00258683/step Wall: 10262.9, 0.00258683/step, 4.36959 hours remaining, 207.871094 MB of memory in use. ENERGY: 3919000 620.1532 1762.3035 1717.3501 83.9768 -212492.9612 18282.7032 0.0000 0.0000 34503.8588 -155522.6157 299.2354 -190026.4745 -155432.7156 298.8025 34.3065 66.3251 560711.8579 2.4778 2.5326 PRESSURE: 3920000 157.718 91.1505 -193.185 91.1512 -140.169 -63.0196 -193.185 -63.0201 66.0619 GPRESSURE: 3920000 229.561 53.5232 -206.641 101.526 -133.824 -101.768 -209.18 -34.1484 88.3906 PRESSAVG: 3920000 -6.81536 -2.6157 -13.6539 -2.61566 11.6571 19.2289 -13.6539 19.2289 6.03023 GPRESSAVG: 3920000 -6.53455 -2.61903 -13.4155 -2.6465 11.4256 18.8448 -13.5672 19.8429 6.20953 TIMING: 3920000 CPU: 10265.5, 0.00258895/step Wall: 10265.5, 0.00258895/step, 4.37244 hours remaining, 207.871094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3920000 601.5616 1750.7982 1723.7945 107.0300 -213021.5988 18304.6588 0.0000 0.0000 34475.2518 -156058.5039 298.9873 -190533.7557 -155968.0425 297.8891 27.8700 61.3759 559444.3857 3.6240 3.7002 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3920000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3920000 WRITING COORDINATES TO RESTART FILE AT STEP 3920000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3920000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 10271.2 LDB: ============== END OF LOAD BALANCING =============== 10271.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10271.2 LDB: ============= START OF LOAD BALANCING ============== 10271.4 LDB: Largest compute 5839 load 0.023690 is 19.8% of average load 0.119667 LDB: Average compute 0.001345 is 1.1% of average load 0.119667 LDB: TIME 10271.4 LOAD: AVG 0.119667 MAX 0.163567 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.922 MB LDB: TIME 10271.4 LOAD: AVG 0.119667 MAX 0.163567 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.07 MB LDB: TIME 10271.4 LOAD: AVG 0.119667 MAX 0.163567 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.07 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10271.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10271.4 PRESSURE: 3921000 -83.0749 162.623 -67.8415 162.622 141.807 -130.894 -67.8408 -130.894 -183.428 GPRESSURE: 3921000 -35.4771 157.172 -50.3199 158.431 154.439 -149.296 -75.3981 -101.283 -139.321 PRESSAVG: 3921000 -11.6289 15.5002 15.6917 15.5003 29.7295 -11.852 15.6916 -11.8521 -13.8099 GPRESSAVG: 3921000 -11.6945 15.727 15.3987 15.218 29.7415 -11.3821 15.318 -12.2321 -13.6397 TIMING: 3921000 CPU: 10269.8, 0.00432143/step Wall: 10269.8, 0.00432143/step, 7.29722 hours remaining, 208.226562 MB of memory in use. ENERGY: 3921000 600.8215 1793.6282 1742.2898 98.8917 -212869.7395 18381.7921 0.0000 0.0000 34267.4001 -155984.9161 297.1847 -190252.3162 -155894.3420 297.2741 -41.5655 -6.7866 562237.1175 1.4303 1.4691 PRESSURE: 3922000 221.083 37.6707 56.1634 37.6704 391.572 11.0208 56.1624 11.021 138.158 GPRESSURE: 3922000 235.53 -76.5322 145.775 65.2465 398.259 -11.4667 77.8534 120.385 224.566 PRESSAVG: 3922000 -34.5493 11.9552 -35.8398 11.9552 48.5193 -16.1146 -35.8398 -16.1146 -17.6938 GPRESSAVG: 3922000 -34.6217 11.1679 -35.7886 12.7904 48.8385 -16.0682 -35.8022 -15.9044 -17.7659 TIMING: 3922000 CPU: 10272.4, 0.00257712/step Wall: 10272.4, 0.00257712/step, 4.35103 hours remaining, 208.292969 MB of memory in use. ENERGY: 3922000 569.9589 1829.2874 1698.4934 107.7409 -213174.9100 18662.8513 0.0000 0.0000 34483.6009 -155822.9772 299.0597 -190306.5781 -155733.1164 297.3073 250.2711 286.1184 559194.8745 -1.2412 -1.1830 PRESSURE: 3923000 68.213 6.12027 -154.107 6.12041 -152.589 -205.134 -154.108 -205.135 137.638 GPRESSURE: 3923000 73.2999 20.4228 -43.826 -24.6853 -94.6664 -229.881 -262.315 -161.471 178.996 PRESSAVG: 3923000 6.16148 0.727247 -5.52306 0.727253 7.88716 -32.8855 -5.52306 -32.8854 2.80225 GPRESSAVG: 3923000 6.12426 1.3939 -5.13167 0.647172 7.83154 -32.8023 -5.81138 -33.1047 3.03389 TIMING: 3923000 CPU: 10275, 0.00257983/step Wall: 10275, 0.00257983/step, 4.3549 hours remaining, 208.292969 MB of memory in use. ENERGY: 3923000 564.6053 1769.7574 1723.9699 103.3316 -212305.2122 18288.1706 0.0000 0.0000 34397.8728 -155457.5046 298.3162 -189855.3775 -155360.7742 298.6698 17.7541 52.5430 562258.1288 5.6170 5.6632 PRESSURE: 3924000 -33.3364 -129.542 -110.824 -129.543 184.585 -59.0094 -110.823 -59.008 138.241 GPRESSURE: 3924000 -7.73523 -70.5984 -75.5395 -158.77 214.188 -85.8339 -53.032 -21.9624 184.229 PRESSAVG: 3924000 8.80162 -2.8074 10.5802 -2.80742 -27.4067 -3.29045 10.5802 -3.29046 17.9711 GPRESSAVG: 3924000 8.93462 -2.98356 10.0268 -3.1777 -27.4836 -3.1475 10.9549 -3.43292 17.7664 TIMING: 3924000 CPU: 10277.6, 0.00258043/step Wall: 10277.6, 0.00258043/step, 4.3552 hours remaining, 208.292969 MB of memory in use. ENERGY: 3924000 599.3152 1799.9457 1732.0095 96.2265 -212802.8106 18175.9595 0.0000 0.0000 34460.5697 -155938.7845 298.8599 -190399.3542 -155843.4808 298.0836 96.4965 130.2273 560266.6570 -0.2113 -0.2609 LDB: ============= START OF LOAD BALANCING ============== 10281.5 LDB: ============== END OF LOAD BALANCING =============== 10281.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10281.5 LDB: ============= START OF LOAD BALANCING ============== 10281.7 LDB: Largest compute 5840 load 0.022787 is 19.0% of average load 0.119687 LDB: Average compute 0.001342 is 1.1% of average load 0.119687 LDB: TIME 10281.7 LOAD: AVG 0.119687 MAX 0.16518 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.164 MB LDB: TIME 10281.8 LOAD: AVG 0.119687 MAX 0.16518 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.41 MB LDB: TIME 10281.8 LOAD: AVG 0.119687 MAX 0.16518 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.41 MB LDB: ============== END OF LOAD BALANCING =============== 10281.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10281.8 PRESSURE: 3925000 173.464 -127 -176.001 -126.999 -70.4096 -102.011 -176.001 -102.011 108.565 GPRESSURE: 3925000 217.744 -117.553 -152.407 -138.472 -37.0661 -88.165 -244.787 -125.281 135.794 PRESSAVG: 3925000 -12.8675 3.60671 20.3132 3.6067 3.22159 -15.837 20.3132 -15.837 11.4224 GPRESSAVG: 3925000 -12.8169 3.46831 20.5881 3.89212 3.14994 -16.0847 20.2226 -16.115 11.2424 TIMING: 3925000 CPU: 10280.2, 0.00259615/step Wall: 10280.2, 0.00259615/step, 4.381 hours remaining, 208.539062 MB of memory in use. ENERGY: 3925000 596.3024 1794.3733 1700.4758 95.6037 -212560.8443 18334.0725 0.0000 0.0000 34489.5017 -155550.5150 299.1108 -190040.0166 -155453.4244 298.1871 70.5397 105.4904 560556.5817 0.5922 0.5251 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3925000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3925000 WRITING COORDINATES TO RESTART FILE AT STEP 3925000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3925000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3926000 -200.681 -54.648 -66.5235 -54.6486 -235.414 -52.8635 -66.5223 -52.8625 20.1621 GPRESSURE: 3926000 -147.467 -5.4243 -81.2408 -120.783 -206.592 -48.3209 -117.466 -83.2545 32.537 PRESSAVG: 3926000 11.6781 -9.19787 -37.5529 -9.19786 -31.9454 -2.37687 -37.5529 -2.37693 34.1676 GPRESSAVG: 3926000 11.7158 -8.85091 -37.6592 -8.94622 -31.9741 -2.54413 -37.3534 -1.61907 34.1667 TIMING: 3926000 CPU: 10282.8, 0.00268722/step Wall: 10282.8, 0.00268722/step, 4.53394 hours remaining, 208.742188 MB of memory in use. ENERGY: 3926000 601.5285 1740.8320 1773.6172 105.7839 -212302.1986 18067.5621 0.0000 0.0000 34653.6915 -155359.1833 300.5348 -190012.8748 -155263.7322 299.0257 -138.6443 -107.1741 561567.1586 4.6334 4.6361 PRESSURE: 3927000 84.8035 0.247444 -48.7209 0.246086 122.379 53.4486 -48.7208 53.4486 -68.6159 GPRESSURE: 3927000 182.912 -51.5431 45.8442 80.2539 138.881 45.585 -73.8327 63.3517 -78.1718 PRESSAVG: 3927000 16.6834 -3.70571 3.53412 -3.70569 -29.4788 24.816 3.53412 24.816 10.2872 GPRESSAVG: 3927000 16.841 -3.93718 3.83936 -3.71965 -29.6949 24.5575 3.52325 24.6662 10.3282 TIMING: 3927000 CPU: 10285.4, 0.00256777/step Wall: 10285.4, 0.00256777/step, 4.33169 hours remaining, 208.742188 MB of memory in use. ENERGY: 3927000 611.5866 1744.4146 1738.6121 88.3753 -212492.5576 18539.6224 0.0000 0.0000 34688.5758 -155081.3708 300.8373 -189769.9466 -154981.0097 299.7094 46.1889 81.2069 563419.4354 -0.8360 -0.8419 PRESSURE: 3928000 38.4468 -128.993 -87.6265 -128.993 -66.9213 86.8818 -87.6263 86.8816 98.5819 GPRESSURE: 3928000 98.3396 -48.5384 -46.8867 -147.148 -38.6888 149.249 -159.548 106.936 103.669 PRESSAVG: 3928000 4.07769 -18.4129 23.8646 -18.4128 -51.5338 16.7676 23.8646 16.7676 52.9036 GPRESSAVG: 3928000 4.00835 -18.4503 23.8921 -18.2671 -51.4368 17.2755 23.616 16.4803 53.0122 TIMING: 3928000 CPU: 10288, 0.0025699/step Wall: 10288, 0.0025699/step, 4.33456 hours remaining, 208.742188 MB of memory in use. ENERGY: 3928000 586.7588 1789.5740 1711.3335 101.1817 -211993.7497 18320.2270 0.0000 0.0000 34575.4418 -154909.2330 299.8562 -189484.6748 -154817.3576 299.7057 23.3691 54.4399 562937.6543 1.8158 1.8613 LDB: ============= START OF LOAD BALANCING ============== 10291.9 LDB: ============== END OF LOAD BALANCING =============== 10291.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10291.9 LDB: ============= START OF LOAD BALANCING ============== 10292.2 LDB: Largest compute 5839 load 0.023742 is 19.8% of average load 0.119656 LDB: Average compute 0.001343 is 1.1% of average load 0.119656 LDB: TIME 10292.2 LOAD: AVG 0.119656 MAX 0.161838 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.004 MB LDB: TIME 10292.2 LOAD: AVG 0.119656 MAX 0.161838 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.207 MB LDB: TIME 10292.2 LOAD: AVG 0.119656 MAX 0.161838 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.207 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10292.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10292.2 PRESSURE: 3929000 -281.302 -81.3025 64.0341 -81.303 -127.475 145.625 64.0331 145.625 -16.5279 GPRESSURE: 3929000 -200.398 -16.7799 8.92013 -165.94 -68.4624 130.248 53.4741 152.639 -39.8608 PRESSAVG: 3929000 -13.3359 4.29279 -14.2714 4.29277 -12.0887 -17.468 -14.2713 -17.468 27.1818 GPRESSAVG: 3929000 -13.588 4.20849 -14.6697 4.10791 -12.0245 -17.8385 -14.2355 -17.2638 27.5103 TIMING: 3929000 CPU: 10290.6, 0.00258568/step Wall: 10290.6, 0.00258568/step, 4.36046 hours remaining, 207.703125 MB of memory in use. ENERGY: 3929000 623.5750 1823.1801 1714.2606 98.0889 -211856.2552 18043.3753 0.0000 0.0000 34423.9394 -155129.8358 298.5423 -189553.7752 -155045.1995 299.9369 -141.7683 -102.9072 563812.6163 0.5858 0.6326 PRESSURE: 3930000 4.68389 -273.397 75.8806 -273.397 120.637 -50.479 75.8808 -50.4786 -29.536 GPRESSURE: 3930000 53.7174 -293.733 50.6026 -226.096 184.914 62.425 -40.704 -107.644 -42.3062 PRESSAVG: 3930000 3.59528 -32.1535 0.816783 -32.1535 -42.8018 -30.1515 0.816796 -30.1516 43.0846 GPRESSAVG: 3930000 3.74475 -32.0802 0.982395 -32.1175 -42.6518 -29.8093 0.78238 -30.5602 42.9753 TIMING: 3930000 CPU: 10293.1, 0.00256527/step Wall: 10293.1, 0.00256527/step, 4.32533 hours remaining, 208.109375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3930000 599.1402 1782.1355 1715.3177 99.9771 -212268.2249 18219.2545 0.0000 0.0000 34632.5756 -155219.8244 300.3517 -189852.4000 -155127.5278 299.5578 31.9281 65.4417 561238.3137 1.2927 1.3561 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3930000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3930000 WRITING COORDINATES TO RESTART FILE AT STEP 3930000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3930000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3931000 54.6194 13.9664 4.1091 13.9659 -176.879 -105.39 4.10957 -105.39 -3.75619 GPRESSURE: 3931000 41.6747 70.613 0.365123 -101.077 -109.033 -123.521 -28.322 -80.5646 33.9372 PRESSAVG: 3931000 1.67924 -42.4481 -5.52196 -42.4481 14.4813 -45.0757 -5.52193 -45.0756 -14.9977 GPRESSAVG: 3931000 1.92257 -42.5677 -5.33218 -42.2183 14.3994 -45.0474 -5.94017 -45.4475 -14.8387 TIMING: 3931000 CPU: 10295.8, 0.00263668/step Wall: 10295.8, 0.00263668/step, 4.44501 hours remaining, 208.234375 MB of memory in use. ENERGY: 3931000 579.6807 1747.9225 1692.4347 99.2655 -212525.5219 18291.7826 0.0000 0.0000 34636.8020 -155477.6340 300.3883 -190114.4360 -155383.0595 299.7689 -42.0053 -11.1402 561608.2693 0.3876 0.4944 PRESSURE: 3932000 -149.845 46.0183 -25.6116 46.0182 -104.1 -10.9515 -25.6108 -10.9505 48.9361 GPRESSURE: 3932000 -49.0861 30.6568 -3.62269 -2.15937 -99.6774 -14.0705 -5.7576 2.55307 45.9749 PRESSAVG: 3932000 -1.83532 9.63765 -11.3108 9.63767 -3.99228 -8.10875 -11.3108 -8.10869 24.8559 GPRESSAVG: 3932000 -2.07016 9.54862 -11.3919 9.98049 -3.77865 -7.95901 -10.7436 -8.08664 24.9538 TIMING: 3932000 CPU: 10298.3, 0.0025699/step Wall: 10298.3, 0.0025699/step, 4.33172 hours remaining, 208.234375 MB of memory in use. ENERGY: 3932000 613.7455 1754.4929 1703.4043 96.7138 -212183.9677 18139.8618 0.0000 0.0000 34527.8724 -155347.8769 299.4436 -189875.7494 -155251.0093 299.1504 -68.3364 -34.2629 560999.5510 6.3428 6.3683 LDB: ============= START OF LOAD BALANCING ============== 10302.3 LDB: ============== END OF LOAD BALANCING =============== 10302.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10302.3 LDB: ============= START OF LOAD BALANCING ============== 10302.5 LDB: Largest compute 5839 load 0.025089 is 21.0% of average load 0.119700 LDB: Average compute 0.001349 is 1.1% of average load 0.119700 LDB: TIME 10302.5 LOAD: AVG 0.1197 MAX 0.16181 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.473 MB LDB: TIME 10302.5 LOAD: AVG 0.1197 MAX 0.16181 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.496 MB LDB: TIME 10302.5 LOAD: AVG 0.1197 MAX 0.16181 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.496 MB LDB: ============== END OF LOAD BALANCING =============== 10302.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10302.5 PRESSURE: 3933000 179.481 197.146 -253.274 197.146 -118.722 5.76009 -253.275 5.75949 112.339 GPRESSURE: 3933000 270.117 212.464 -316.545 217.232 -79.2671 21.1254 -77.4247 17.3069 91.2634 PRESSAVG: 3933000 7.55681 28.2 20.1724 28.2 -13.6195 -13.0116 20.1724 -13.0116 6.72052 GPRESSAVG: 3933000 7.80733 28.4323 19.9534 28.0905 -13.7997 -13.473 20.4076 -12.6668 6.69548 TIMING: 3933000 CPU: 10300.9, 0.00257945/step Wall: 10300.9, 0.00257945/step, 4.3471 hours remaining, 207.179688 MB of memory in use. ENERGY: 3933000 613.6811 1742.8128 1728.8633 94.7636 -212481.6304 18539.0787 0.0000 0.0000 34685.5758 -155076.8551 300.8113 -189762.4309 -154983.7720 299.0775 57.6995 94.0379 563081.2873 0.2193 0.2344 PRESSURE: 3934000 -308.566 78.917 -109.385 78.9167 163.948 39.6694 -109.385 39.6682 157.444 GPRESSURE: 3934000 -290.298 5.0488 -108.67 81.6365 238.422 -24.6342 -97.3088 37.4453 161.039 PRESSAVG: 3934000 -31.6301 13.286 5.04811 13.286 17.1584 3.15582 5.04812 3.15582 20.1735 GPRESSAVG: 3934000 -31.8804 13.2543 5.18661 12.9055 16.9007 2.64331 4.62686 3.62434 20.2511 TIMING: 3934000 CPU: 10303.5, 0.00256988/step Wall: 10303.5, 0.00256988/step, 4.33026 hours remaining, 207.179688 MB of memory in use. ENERGY: 3934000 619.5934 1745.4799 1725.6938 101.8264 -211612.4149 18061.9301 0.0000 0.0000 34543.2869 -154814.6044 299.5773 -189357.8913 -154720.9079 299.9003 4.2753 36.3876 561595.9495 1.9006 1.7571 PRESSURE: 3935000 -182.225 0.0540942 82.715 0.0542277 -80.8063 117.992 82.7154 117.992 114.853 GPRESSURE: 3935000 -130.205 -80.9137 163.762 56.7766 -9.82943 83.1429 56.6551 189.231 88.8156 PRESSAVG: 3935000 -57.6127 -1.73234 -11.4839 -1.73233 4.18975 10.9982 -11.4839 10.9982 32.1675 GPRESSAVG: 3935000 -57.708 -1.85396 -11.4276 -1.62746 4.51223 11.5055 -11.3243 10.6476 31.8685 TIMING: 3935000 CPU: 10306.1, 0.00257338/step Wall: 10306.1, 0.00257338/step, 4.33543 hours remaining, 207.390625 MB of memory in use. ENERGY: 3935000 563.9295 1821.6446 1718.4927 113.0537 -212344.4572 18199.7612 0.0000 0.0000 34701.2152 -155226.3603 300.9469 -189927.5755 -155127.6583 299.7667 -49.3928 -17.0730 562424.0397 -7.0852 -7.1091 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3935000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3935000 WRITING COORDINATES TO RESTART FILE AT STEP 3935000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3935000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3936000 79.7107 -179.288 130.849 -179.289 15.0062 143.968 130.849 143.969 179.417 GPRESSURE: 3936000 148.493 -217.842 49.6787 -165.806 44.9553 214.486 129.902 115.742 180.908 PRESSAVG: 3936000 20.0019 12.3272 40.5979 12.3272 -16.4026 -0.780581 40.5979 -0.780604 9.23976 GPRESSAVG: 3936000 20.1519 12.477 40.2837 12.1927 -16.7696 -0.640024 40.8415 -1.09206 9.64483 TIMING: 3936000 CPU: 10308.6, 0.002579/step Wall: 10308.6, 0.002579/step, 4.34419 hours remaining, 207.390625 MB of memory in use. ENERGY: 3936000 612.1145 1803.7037 1738.6703 101.4973 -211908.4727 18148.0976 0.0000 0.0000 34635.6511 -154868.7381 300.3783 -189504.3892 -154774.0303 300.2257 91.3780 124.7854 560940.0318 4.2797 4.3424 LDB: ============= START OF LOAD BALANCING ============== 10312.6 LDB: ============== END OF LOAD BALANCING =============== 10312.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10312.6 LDB: ============= START OF LOAD BALANCING ============== 10312.8 LDB: Largest compute 5839 load 0.025066 is 21.0% of average load 0.119599 LDB: Average compute 0.001348 is 1.1% of average load 0.119599 LDB: TIME 10312.8 LOAD: AVG 0.119599 MAX 0.163054 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.957 MB LDB: TIME 10312.8 LOAD: AVG 0.119599 MAX 0.163054 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.16 MB LDB: TIME 10312.8 LOAD: AVG 0.119599 MAX 0.163054 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.16 MB LDB: ============== END OF LOAD BALANCING =============== 10312.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10312.8 PRESSURE: 3937000 71.3055 139.063 -109.124 139.063 28.2004 -104.212 -109.123 -104.213 141.79 GPRESSURE: 3937000 135.245 88.4363 -20.0704 163.963 87.3963 -53.3426 -155.296 -109.094 116.37 PRESSAVG: 3937000 -3.25207 -6.36366 39.4013 -6.36366 -9.87433 11.6502 39.4013 11.6502 16.8916 GPRESSAVG: 3937000 -3.06001 -6.6215 39.4784 -5.74657 -9.93017 11.3011 39.2661 12.12 16.6955 TIMING: 3937000 CPU: 10311.2, 0.00258301/step Wall: 10311.2, 0.00258301/step, 4.35023 hours remaining, 208.539062 MB of memory in use. ENERGY: 3937000 611.3458 1799.7333 1727.8594 90.1793 -212522.9724 18406.4487 0.0000 0.0000 34765.6299 -155121.7761 301.5056 -189887.4060 -155023.0851 300.0680 80.4321 113.0039 561764.7164 1.2551 1.2351 PRESSURE: 3938000 -299.437 -67.0784 -147.564 -67.0778 -192.977 -148.082 -147.565 -148.082 -8.75563 GPRESSURE: 3938000 -326.187 -35.0219 -152.605 -73.4262 -141.707 -222.593 -123.325 -136.65 65.6145 PRESSAVG: 3938000 -29.3871 5.76201 -27.3579 5.76202 15.0925 9.06552 -27.3579 9.06553 20.8705 GPRESSAVG: 3938000 -29.5594 5.80431 -27.3149 6.20408 15.0028 9.08168 -27.3165 8.87028 21.121 TIMING: 3938000 CPU: 10313.8, 0.00256689/step Wall: 10313.8, 0.00256689/step, 4.32235 hours remaining, 208.664062 MB of memory in use. ENERGY: 3938000 609.4369 1800.4058 1710.6357 110.8950 -211921.1304 18056.4584 0.0000 0.0000 34486.7032 -155146.5954 299.0866 -189633.2986 -155047.0975 299.3728 -167.0566 -134.0931 563448.1864 2.1920 2.1882 PRESSURE: 3939000 -126.983 -176.531 38.6505 -176.532 83.1395 66.4897 38.6513 66.4895 -147.349 GPRESSURE: 3939000 -87.0159 -116.698 139.558 -146.939 86.3318 166.321 -3.38284 90.6469 -91.8953 PRESSAVG: 3939000 -25.9443 12.7542 -16.1879 12.7542 3.66433 -0.825164 -16.1879 -0.825198 34.4361 GPRESSAVG: 3939000 -25.8778 13.0521 -16.19 12.3428 4.10262 -0.515991 -16.1333 -0.703785 34.0422 TIMING: 3939000 CPU: 10316.4, 0.00256816/step Wall: 10316.4, 0.00256816/step, 4.32378 hours remaining, 208.734375 MB of memory in use. ENERGY: 3939000 624.8366 1795.0378 1688.3311 103.0665 -212082.0014 18079.9416 0.0000 0.0000 34614.7304 -155176.0574 300.1969 -189790.7878 -155084.7827 299.0243 -63.7307 -30.8598 561090.9249 4.0521 4.0890 PRESSURE: 3940000 -89.6016 15.6273 170.498 15.6281 -55.9037 -77.439 170.498 -77.4389 61.7325 GPRESSURE: 3940000 -98.9152 41.3559 235.577 37.4675 19.5062 -75.9776 28.2952 -134.162 95.5102 PRESSAVG: 3940000 -16.0577 -34.2352 6.03465 -34.2353 7.01975 17.8972 6.03466 17.8972 6.45265 GPRESSAVG: 3940000 -16.2174 -34.5021 5.53853 -34.0164 6.7566 17.917 6.23232 17.9193 6.83898 TIMING: 3940000 CPU: 10318.9, 0.00256809/step Wall: 10318.9, 0.00256809/step, 4.32295 hours remaining, 208.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3940000 559.8636 1785.9408 1723.9434 116.8008 -212629.9341 18470.5742 0.0000 0.0000 34581.7560 -155391.0553 299.9109 -189972.8113 -155297.4460 299.5244 -27.9243 5.3671 562284.1717 -0.8618 -0.8740 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3940000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3940000 WRITING COORDINATES TO RESTART FILE AT STEP 3940000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3940000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 10322.9 LDB: ============== END OF LOAD BALANCING =============== 10322.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10322.9 LDB: ============= START OF LOAD BALANCING ============== 10323.2 LDB: Largest compute 5839 load 0.026473 is 22.1% of average load 0.119676 LDB: Average compute 0.001350 is 1.1% of average load 0.119676 LDB: TIME 10323.2 LOAD: AVG 0.119676 MAX 0.163065 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.762 MB LDB: TIME 10323.2 LOAD: AVG 0.119676 MAX 0.163065 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.781 MB LDB: TIME 10323.2 LOAD: AVG 0.119676 MAX 0.163065 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.781 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10323.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10323.2 PRESSURE: 3941000 -137.861 46.8924 -15.5723 46.8931 -189.194 -95.9683 -15.5731 -95.9685 -181.634 GPRESSURE: 3941000 -56.7989 58.1978 20.5772 -36.959 -207.04 -119.26 34.2269 -90.0896 -144.283 PRESSAVG: 3941000 -3.23255 -7.08301 -0.267087 -7.08303 -8.72811 4.06881 -0.267116 4.06882 10.7386 GPRESSAVG: 3941000 -2.83289 -7.05445 -0.347224 -7.14646 -8.67988 3.87232 -0.161401 4.2337 10.5448 TIMING: 3941000 CPU: 10321.6, 0.00264099/step Wall: 10321.6, 0.00264099/step, 4.44494 hours remaining, 208.015625 MB of memory in use. ENERGY: 3941000 585.2706 1764.6591 1728.4542 108.1506 -212246.5029 18008.3911 0.0000 0.0000 34572.7500 -155478.8274 299.8328 -190051.5774 -155384.7291 298.7986 -169.5631 -136.0407 560488.0442 -0.4073 -0.3227 PRESSURE: 3942000 -159.259 -58.9026 -17.6657 -58.9014 -7.34765 70.9429 -17.6674 70.943 79.0585 GPRESSURE: 3942000 -89.7207 -97.5567 -14.5229 -67.3757 35.8749 63.4878 53.8106 28.6338 69.2841 PRESSAVG: 3942000 -17.8914 10.9632 -1.42447 10.9632 -3.96424 2.83865 -1.42446 2.83867 25.7681 GPRESSAVG: 3942000 -17.9171 11.3346 -0.723507 10.4846 -3.82474 2.86694 -1.68662 3.06367 25.7683 TIMING: 3942000 CPU: 10324.1, 0.00256811/step Wall: 10324.1, 0.00256811/step, 4.32156 hours remaining, 208.218750 MB of memory in use. ENERGY: 3942000 626.2669 1778.6375 1717.5911 90.3695 -212142.6383 18347.4379 0.0000 0.0000 34477.1145 -155105.2210 299.0034 -189582.3355 -155010.3012 299.1975 -29.1826 5.1461 562625.0553 1.3042 1.3421 PRESSURE: 3943000 162.137 91.2288 -1.17746 91.2288 -225.872 -76.475 -1.17784 -76.4754 -100.057 GPRESSURE: 3943000 148.577 143.529 1.9339 25.41 -187.269 -81.2623 -20.8989 -91.4688 -18.8742 PRESSAVG: 3943000 6.32301 -5.65374 12.9635 -5.65375 9.28217 15.8686 12.9635 15.8686 -0.12357 GPRESSAVG: 3943000 6.04876 -5.99796 12.5976 -5.32797 9.58045 15.8181 13.1315 15.8732 -0.28957 TIMING: 3943000 CPU: 10326.7, 0.0025736/step Wall: 10326.7, 0.0025736/step, 4.33007 hours remaining, 208.218750 MB of memory in use. ENERGY: 3943000 596.9902 1793.1174 1725.5345 90.9474 -212226.7484 18258.4335 0.0000 0.0000 34508.8766 -155252.8488 299.2789 -189761.7254 -155155.3535 300.2609 -54.5973 -19.1889 561829.8097 5.1605 5.1132 PRESSURE: 3944000 225.227 119.383 -66.1528 119.384 50.2224 -64.9237 -66.1521 -64.9228 -307.102 GPRESSURE: 3944000 187.569 127.969 -117.084 156.415 163.393 -71.0366 -40.0964 -121.588 -282.661 PRESSAVG: 3944000 -0.370603 2.52887 -4.80026 2.5289 -28.3282 -6.37537 -4.80025 -6.37538 39.9868 GPRESSAVG: 3944000 -0.409601 2.35034 -4.69485 2.3853 -28.2558 -5.84272 -5.13402 -7.03128 39.9539 TIMING: 3944000 CPU: 10329.3, 0.00257559/step Wall: 10329.3, 0.00257559/step, 4.33272 hours remaining, 208.476562 MB of memory in use. ENERGY: 3944000 637.8535 1838.9688 1700.4487 110.1632 -212346.2687 18401.1638 0.0000 0.0000 34342.5087 -155315.1619 297.8360 -189657.6706 -155227.7898 299.3178 -10.5510 22.7669 562074.9786 3.7627 3.7628 LDB: ============= START OF LOAD BALANCING ============== 10333.2 LDB: ============== END OF LOAD BALANCING =============== 10333.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10333.2 LDB: ============= START OF LOAD BALANCING ============== 10333.5 LDB: Largest compute 5839 load 0.025330 is 21.2% of average load 0.119728 LDB: Average compute 0.001344 is 1.1% of average load 0.119728 LDB: TIME 10333.5 LOAD: AVG 0.119728 MAX 0.163082 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.027 MB LDB: TIME 10333.5 LOAD: AVG 0.119728 MAX 0.163082 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.102 MB LDB: TIME 10333.5 LOAD: AVG 0.119728 MAX 0.163082 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.102 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10333.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10333.5 PRESSURE: 3945000 310.075 -64.3251 -38.2171 -64.3249 46.7856 121.004 -38.2179 121.004 337.773 GPRESSURE: 3945000 352.655 -39.0024 -40.0397 -29.6294 134.164 82.9308 -36.8576 114.657 295.271 PRESSAVG: 3945000 22.1222 -16.6344 17.2816 -16.6344 -31.0337 21.2516 17.2815 21.2516 2.25439 GPRESSAVG: 3945000 22.2032 -16.656 17.7631 -16.5031 -31.2685 21.1046 17.368 21.7178 2.17961 TIMING: 3945000 CPU: 10331.9, 0.00258387/step Wall: 10331.9, 0.00258387/step, 4.34593 hours remaining, 208.988281 MB of memory in use. ENERGY: 3945000 610.1419 1733.8478 1725.6109 106.9169 -212543.0709 18647.2178 0.0000 0.0000 34599.8281 -155119.5075 300.0677 -189719.3356 -155032.7808 299.6425 231.5445 260.6966 561842.4311 -2.2190 -2.2952 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3945000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3945000 WRITING COORDINATES TO RESTART FILE AT STEP 3945000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3945000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3946000 221.803 -67.2745 19.8887 -67.2742 170.226 64.3135 19.8887 64.3133 92.9414 GPRESSURE: 3946000 229.079 -36.1072 39.6 -92.2907 214.532 69.8054 29.3978 4.3023 146.725 PRESSAVG: 3946000 -9.66947 -10.6586 12.8687 -10.6586 19.5861 0.119737 12.8687 0.11976 -10.3881 GPRESSAVG: 3946000 -9.39517 -10.6315 12.5922 -10.779 19.576 -0.29968 12.7576 0.454991 -10.3973 TIMING: 3946000 CPU: 10334.5, 0.00260283/step Wall: 10334.5, 0.00260283/step, 4.3771 hours remaining, 209.242188 MB of memory in use. ENERGY: 3946000 612.9128 1825.0090 1706.8161 105.1497 -212432.1355 18560.4905 0.0000 0.0000 34391.1760 -155230.5814 298.2581 -189621.7574 -155134.8630 299.5850 161.6569 196.7785 562414.1738 -0.1572 -0.0721 PRESSURE: 3947000 -75.7427 223.18 -166.258 223.181 -130.905 -55.6338 -166.258 -55.6329 -92.7841 GPRESSURE: 3947000 -65.1029 171.365 -208.411 335.231 -72.3418 -120.128 -170.799 6.37154 -62.925 PRESSAVG: 3947000 -16.9883 1.57091 -25.4176 1.57086 45.3247 6.6495 -25.4176 6.64948 -12.3077 GPRESSAVG: 3947000 -17.3902 1.8807 -25.4521 1.87872 45.5901 6.91431 -25.1483 6.15801 -12.2179 TIMING: 3947000 CPU: 10337, 0.00257476/step Wall: 10337, 0.00257476/step, 4.32917 hours remaining, 209.242188 MB of memory in use. ENERGY: 3947000 617.8793 1807.2031 1706.6903 89.5235 -211969.3039 18069.8584 0.0000 0.0000 34592.1950 -155085.9542 300.0015 -189678.1492 -154997.8331 299.7402 -99.8107 -66.7899 561966.9641 5.3429 5.3273 PRESSURE: 3948000 141.359 -78.9842 -167.087 -78.9842 190.465 83.0796 -167.087 83.0801 -82.6719 GPRESSURE: 3948000 166.977 -72.4891 -167.445 -30.7233 230.085 53.8257 -122.145 48.4641 -43.1495 PRESSAVG: 3948000 -4.21558 18.9016 -11.1835 18.9016 12.9535 -9.14651 -11.1836 -9.14644 -9.95206 GPRESSAVG: 3948000 -3.96933 18.2702 -11.4583 18.6602 12.8787 -9.48399 -11.1518 -9.08657 -10.3574 TIMING: 3948000 CPU: 10339.6, 0.00258204/step Wall: 10339.6, 0.00258204/step, 4.3407 hours remaining, 209.242188 MB of memory in use. ENERGY: 3948000 599.4006 1731.6902 1691.3101 102.1253 -212316.1104 18453.2203 0.0000 0.0000 34686.9862 -155051.3777 300.8235 -189738.3640 -154954.5527 300.2814 83.0506 117.9707 561765.9440 -0.4047 -0.4827 LDB: ============= START OF LOAD BALANCING ============== 10343.5 LDB: ============== END OF LOAD BALANCING =============== 10343.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10343.6 LDB: ============= START OF LOAD BALANCING ============== 10343.8 LDB: Largest compute 5839 load 0.023355 is 19.5% of average load 0.119666 LDB: Average compute 0.001341 is 1.1% of average load 0.119666 LDB: TIME 10343.8 LOAD: AVG 0.119666 MAX 0.161028 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.273 MB LDB: TIME 10343.8 LOAD: AVG 0.119666 MAX 0.161028 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.516 MB LDB: TIME 10343.8 LOAD: AVG 0.119666 MAX 0.161028 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.516 MB LDB: ============== END OF LOAD BALANCING =============== 10343.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10343.8 PRESSURE: 3949000 210.534 14.361 109.454 14.3605 318.362 47.6365 109.454 47.638 -77.2144 GPRESSURE: 3949000 253.027 -78.4213 174.863 65.7116 332.383 50.4034 58.7259 44.6295 -29.1061 PRESSAVG: 3949000 6.26401 -23.509 -11.8111 -23.509 14.2253 -19.7695 -11.8111 -19.7695 -32.6408 GPRESSAVG: 3949000 5.90719 -23.8515 -11.5161 -22.651 14.0777 -19.3105 -11.5795 -19.8492 -32.3269 TIMING: 3949000 CPU: 10342.2, 0.00258714/step Wall: 10342.2, 0.00258714/step, 4.34856 hours remaining, 206.675781 MB of memory in use. ENERGY: 3949000 622.6173 1805.9843 1691.4404 92.5308 -212428.4379 18360.9119 0.0000 0.0000 34703.8928 -155151.0604 300.9702 -189854.9532 -155055.9187 299.8482 150.5606 185.4348 559085.4958 -4.0505 -4.1140 PRESSURE: 3950000 45.1994 2.10476 -32.7245 2.10392 115.109 53.9779 -32.7251 53.9778 -374.03 GPRESSURE: 3950000 55.1106 24.514 -102.574 -20.8771 127.234 47.4994 -26.9741 63.6151 -300.558 PRESSAVG: 3950000 -20.1379 25.6248 1.29104 25.6248 32.5388 0.378667 1.29104 0.378625 -13.6534 GPRESSAVG: 3950000 -20.1213 25.744 1.24462 25.0477 32.6678 0.357464 0.796093 0.57978 -13.8932 TIMING: 3950000 CPU: 10344.8, 0.00258027/step Wall: 10344.8, 0.00258027/step, 4.33629 hours remaining, 206.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3950000 637.6729 1755.9890 1703.6684 95.5136 -212016.4004 18221.0280 0.0000 0.0000 34555.2594 -155047.2690 299.6811 -189602.5285 -154951.3694 299.9470 -71.2405 -39.4045 563669.8538 -0.4175 -0.4489 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3950000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3950000 WRITING COORDINATES TO RESTART FILE AT STEP 3950000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3950000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3951000 -24.9998 -242.283 -100.397 -242.282 18.7215 -90.0403 -100.4 -90.0414 -100.854 GPRESSURE: 3951000 23.3184 -237.415 -115.843 -211.632 72.0697 40.3112 -77.7197 -138.808 -98.0166 PRESSAVG: 3951000 9.14699 -1.28151 9.30339 -1.2815 11.1019 0.421587 9.30338 0.421609 -20.1937 GPRESSAVG: 3951000 9.03872 -1.32698 8.82843 -1.07877 11.0228 0.100153 9.51586 0.421619 -20.1368 TIMING: 3951000 CPU: 10347.4, 0.00258527/step Wall: 10347.4, 0.00258527/step, 4.34398 hours remaining, 206.675781 MB of memory in use. ENERGY: 3951000 605.4945 1743.5250 1697.0827 98.4205 -212116.4117 18204.5503 0.0000 0.0000 34461.8054 -155305.5333 298.8706 -189767.3388 -155211.4647 299.1900 -35.7108 -0.8761 559891.0931 0.0184 -0.0251 PRESSURE: 3952000 -117.085 117.277 -36.3935 117.278 157.214 12.6394 -36.3931 12.6405 -131.427 GPRESSURE: 3952000 -95.1812 159.27 25.4349 108.398 218.526 7.41167 -70.407 35.368 -118.166 PRESSAVG: 3952000 23.6434 17.8269 -2.09726 17.8269 -2.40487 8.29721 -2.09726 8.29723 -18.2514 GPRESSAVG: 3952000 23.7936 18.0317 -1.78609 17.5209 -2.51174 8.59308 -2.42165 7.97674 -18.4044 TIMING: 3952000 CPU: 10349.9, 0.00256482/step Wall: 10349.9, 0.00256482/step, 4.3089 hours remaining, 206.878906 MB of memory in use. ENERGY: 3952000 602.2324 1810.3344 1716.6465 95.5725 -212450.4906 18143.3555 0.0000 0.0000 34401.5298 -155680.8194 298.3479 -190082.3493 -155591.3810 299.1990 -30.4324 1.7262 560699.7714 0.9957 0.9592 LDB: ============= START OF LOAD BALANCING ============== 10353.9 LDB: ============== END OF LOAD BALANCING =============== 10353.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10353.9 LDB: ============= START OF LOAD BALANCING ============== 10354.1 LDB: Largest compute 5839 load 0.025640 is 21.4% of average load 0.119603 LDB: Average compute 0.001345 is 1.1% of average load 0.119603 LDB: TIME 10354.1 LOAD: AVG 0.119603 MAX 0.164086 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.734 MB LDB: TIME 10354.1 LOAD: AVG 0.119603 MAX 0.164086 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.812 MB LDB: TIME 10354.1 LOAD: AVG 0.119603 MAX 0.164086 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.812 MB LDB: ============== END OF LOAD BALANCING =============== 10354.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10354.1 PRESSURE: 3953000 140.95 51.1621 -11.1905 51.1629 -179.155 82.7286 -11.1903 82.7301 121.829 GPRESSURE: 3953000 205.008 -80.4498 -5.89299 81.0498 -129.65 48.1141 -42.636 75.8124 108.994 PRESSAVG: 3953000 -8.54973 -2.36363 -23.4818 -2.36363 6.96963 -39.5852 -23.4818 -39.5852 36.888 GPRESSAVG: 3953000 -8.44201 -2.23228 -23.8406 -2.83658 6.9032 -39.747 -22.9865 -39.6645 36.8795 TIMING: 3953000 CPU: 10352.5, 0.00258548/step Wall: 10352.5, 0.00258548/step, 4.34289 hours remaining, 206.164062 MB of memory in use. ENERGY: 3953000 616.3163 1765.8848 1710.4344 100.1685 -212566.5912 18353.2194 0.0000 0.0000 34483.2090 -155537.3588 299.0563 -190020.5678 -155436.2599 298.3727 27.8747 61.4509 561834.6910 11.7693 11.7802 PRESSURE: 3954000 -109.889 -27.5735 -143.691 -27.5742 19.4113 -70.0422 -143.691 -70.0422 -216.972 GPRESSURE: 3954000 -51.0784 25.3126 -131.132 -87.5663 25.3922 -92.035 -62.682 -111.917 -195.012 PRESSAVG: 3954000 -6.26828 12.7235 23.947 12.7236 -21.6819 6.54541 23.947 6.54537 37.2008 GPRESSAVG: 3954000 -6.30338 12.5113 23.9017 13.1778 -21.3518 6.53129 23.9233 6.50613 36.7663 TIMING: 3954000 CPU: 10355.1, 0.00257475/step Wall: 10355.1, 0.00257475/step, 4.32415 hours remaining, 206.367188 MB of memory in use. ENERGY: 3954000 582.6679 1788.2753 1703.8312 108.7469 -212177.1908 18131.6898 0.0000 0.0000 34407.6197 -155454.3599 298.4007 -189861.9796 -155358.7853 298.7249 -102.4833 -73.5660 562454.2629 3.0835 3.0370 PRESSURE: 3955000 174.619 -7.93514 43.1846 -7.935 -58.6176 187.81 43.186 187.81 84.0847 GPRESSURE: 3955000 199.595 -23.862 7.23845 29.3933 -27.3734 184.216 27.556 150.862 118.873 PRESSAVG: 3955000 -21.9141 9.70887 -14.3561 9.70891 2.27678 -34.855 -14.3561 -34.855 14.2602 GPRESSAVG: 3955000 -21.9394 9.91279 -14.7253 9.71425 1.87455 -34.9006 -14.6867 -34.8472 14.6025 TIMING: 3955000 CPU: 10357.7, 0.00257403/step Wall: 10357.7, 0.00257403/step, 4.32222 hours remaining, 206.367188 MB of memory in use. ENERGY: 3955000 584.4483 1791.9701 1725.0495 87.6868 -212114.1459 18234.5784 0.0000 0.0000 34499.9851 -155190.4277 299.2018 -189690.4128 -155105.0268 298.7694 66.6955 97.0315 561707.7459 -1.7924 -1.8208 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3955000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3955000 WRITING COORDINATES TO RESTART FILE AT STEP 3955000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3955000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3956000 237.432 70.4967 24.2388 70.4961 -241.607 25.978 24.2392 25.9787 196.278 GPRESSURE: 3956000 228.783 27.781 -24.9451 132.431 -123.781 -38.6356 76.1844 142.074 203.49 PRESSAVG: 3956000 -3.54892 11.4404 24.6085 11.4404 -21.7559 19.9328 24.6085 19.9327 8.1545 GPRESSAVG: 3956000 -3.67264 10.8945 24.8295 11.5342 -21.437 19.6133 24.338 19.8356 8.01365 TIMING: 3956000 CPU: 10360.4, 0.00270154/step Wall: 10360.4, 0.00270154/step, 4.53558 hours remaining, 206.367188 MB of memory in use. ENERGY: 3956000 604.3922 1730.9710 1728.6437 103.6259 -212866.0389 18510.7398 0.0000 0.0000 34513.6921 -155673.9743 299.3206 -190187.6663 -155584.3104 299.1366 64.0341 102.8306 561287.6417 -5.7168 -5.6987 LDB: ============= START OF LOAD BALANCING ============== 10364.3 LDB: ============== END OF LOAD BALANCING =============== 10364.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10364.3 LDB: ============= START OF LOAD BALANCING ============== 10364.6 LDB: Largest compute 5839 load 0.025235 is 21.1% of average load 0.119620 LDB: Average compute 0.001341 is 1.1% of average load 0.119620 LDB: TIME 10364.6 LOAD: AVG 0.11962 MAX 0.161724 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.188 MB LDB: TIME 10364.6 LOAD: AVG 0.11962 MAX 0.161724 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.391 MB LDB: TIME 10364.6 LOAD: AVG 0.11962 MAX 0.161724 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.391 MB LDB: ============== END OF LOAD BALANCING =============== 10364.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10364.6 PRESSURE: 3957000 -77.2996 127.174 -94.2615 127.173 161.704 -153.88 -94.2613 -153.88 -293.794 GPRESSURE: 3957000 -110.586 111.573 -133.083 169.411 242.524 -132.877 -40.6556 -24.2666 -242.238 PRESSAVG: 3957000 17.4429 13.7785 15.5584 13.7785 -11.953 -19.5143 15.5584 -19.5143 -38.8566 GPRESSAVG: 3957000 17.4582 13.9567 15.4904 13.7684 -11.8974 -19.0047 15.9381 -20.0129 -38.5538 TIMING: 3957000 CPU: 10363, 0.00258905/step Wall: 10363, 0.00258905/step, 4.34601 hours remaining, 207.437500 MB of memory in use. ENERGY: 3957000 607.3425 1761.4657 1704.9654 110.1702 -212451.1201 18309.4435 0.0000 0.0000 34518.4510 -155439.2819 299.3619 -189957.7329 -155351.0503 298.6287 -69.7966 -36.7666 560694.3096 -11.1222 -10.9977 PRESSURE: 3958000 -82.939 -32.1483 -285.494 -32.1491 25.4963 -36.4465 -285.493 -36.4468 5.14119 GPRESSURE: 3958000 -49.0261 -100.493 -253.07 -25.5034 45.3002 -38.0009 -312.876 -58.6502 41.9588 PRESSAVG: 3958000 29.4173 -4.35079 -24.1876 -4.35078 -3.98652 11.9361 -24.1876 11.9361 8.04944 GPRESSAVG: 3958000 29.5456 -4.24166 -23.6229 -4.72912 -3.85842 11.5246 -24.3359 12.2872 7.95665 TIMING: 3958000 CPU: 10365.5, 0.00257688/step Wall: 10365.5, 0.00257688/step, 4.32486 hours remaining, 208.039062 MB of memory in use. ENERGY: 3958000 608.3854 1811.1960 1706.4475 97.3724 -212441.9532 18299.4001 0.0000 0.0000 34463.4311 -155455.7206 298.8847 -189919.1517 -155358.3225 299.4069 -17.4338 12.7443 562124.5032 11.1601 11.2146 PRESSURE: 3959000 59.5575 -93.2289 -18.8775 -93.2288 9.68651 -21.1274 -18.8779 -21.1268 -11.9974 GPRESSURE: 3959000 138.659 -77.415 -23.0697 -54.4007 16.229 -8.12529 -142.241 -138.665 12.2109 PRESSAVG: 3959000 -7.73856 7.48471 -25.0179 7.48472 12.1231 13.4677 -25.0179 13.4677 -3.07951 GPRESSAVG: 3959000 -7.59899 7.17406 -25.0971 7.84034 12.0668 13.6367 -25.1017 13.1043 -3.13264 TIMING: 3959000 CPU: 10368.1, 0.00257479/step Wall: 10368.1, 0.00257479/step, 4.32063 hours remaining, 208.039062 MB of memory in use. ENERGY: 3959000 598.0873 1795.8671 1710.1728 99.8646 -212398.8870 18375.1220 0.0000 0.0000 34552.1485 -155267.6247 299.6542 -189819.7732 -155169.3496 298.7723 19.0822 55.6998 562814.2579 0.4350 0.4451 PRESSURE: 3960000 460.013 155.002 18.6452 155.001 178.922 99.1609 18.6454 99.1609 221.891 GPRESSURE: 3960000 447.555 134.431 -4.00245 145.035 238.413 119.092 28.6232 121.921 270.324 PRESSAVG: 3960000 14.1232 -8.60684 7.33114 -8.60685 -21.1719 -22.8594 7.33113 -22.8593 5.1233 GPRESSAVG: 3960000 14.0479 -8.54335 7.17526 -8.59723 -21.1656 -23.1946 7.62647 -22.8524 5.13507 TIMING: 3960000 CPU: 10370.7, 0.00257686/step Wall: 10370.7, 0.00257686/step, 4.32341 hours remaining, 208.039062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3960000 552.4513 1825.9233 1703.8268 88.2683 -212539.1792 18602.7677 0.0000 0.0000 34324.3065 -155441.6352 297.6782 -189765.9418 -155350.3473 298.3972 286.9419 318.7640 561280.9230 -0.6418 -0.6609 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3960000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3960000 WRITING COORDINATES TO RESTART FILE AT STEP 3960000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3960000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 10374.7 LDB: ============== END OF LOAD BALANCING =============== 10374.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10374.7 LDB: ============= START OF LOAD BALANCING ============== 10374.9 LDB: Largest compute 5839 load 0.024898 is 20.8% of average load 0.119616 LDB: Average compute 0.001343 is 1.1% of average load 0.119616 LDB: TIME 10374.9 LOAD: AVG 0.119616 MAX 0.164321 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.234 MB LDB: TIME 10374.9 LOAD: AVG 0.119616 MAX 0.164321 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.258 MB LDB: TIME 10374.9 LOAD: AVG 0.119616 MAX 0.164321 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.258 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10374.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10374.9 PRESSURE: 3961000 150.421 -21.7196 -3.44468 -21.7212 38.364 -11.0204 -3.44458 -11.018 -52.003 GPRESSURE: 3961000 177.052 -18.2211 -69.1148 -28.9826 65.9561 -40.9074 65.5775 -73.6127 -6.52161 PRESSAVG: 3961000 15.6072 9.3612 -0.0424714 9.36117 -25.3656 0.537442 -0.0424757 0.537451 12.3226 GPRESSAVG: 3961000 15.6722 9.34177 0.116663 9.33779 -25.293 0.759844 -0.161669 0.733168 12.2002 TIMING: 3961000 CPU: 10373.3, 0.00263374/step Wall: 10373.3, 0.00263374/step, 4.4181 hours remaining, 206.164062 MB of memory in use. ENERGY: 3961000 577.0443 1763.4199 1742.6243 96.9577 -212648.2020 18428.1789 0.0000 0.0000 34414.6696 -155625.3073 298.4619 -190039.9768 -155535.2674 298.7970 45.5940 78.8288 561914.5950 0.8547 0.8598 PRESSURE: 3962000 104.277 57.9769 17.3924 57.9754 273.794 -37.9404 17.392 -37.94 13.877 GPRESSURE: 3962000 158.168 105.476 32.7626 55.7967 304.994 -12.1321 40.1011 -57.573 34.7705 PRESSAVG: 3962000 -26.7301 27.2905 13.7769 27.2905 -2.40558 -7.69712 13.7769 -7.6971 12.725 GPRESSAVG: 3962000 -26.5362 27.3146 13.941 27.2957 -2.47661 -7.95919 13.6481 -7.81146 12.7188 TIMING: 3962000 CPU: 10375.9, 0.00257043/step Wall: 10375.9, 0.00257043/step, 4.31118 hours remaining, 206.164062 MB of memory in use. ENERGY: 3962000 597.7855 1741.6830 1707.8787 87.7303 -213047.6858 18658.4666 0.0000 0.0000 34134.2854 -156119.8564 296.0302 -190254.1417 -156027.6950 297.8870 130.6493 165.9775 561736.0591 -5.4702 -5.4313 PRESSURE: 3963000 111.636 95.2781 121.412 95.2783 -82.5509 150.007 121.411 150.007 -116.923 GPRESSURE: 3963000 110.383 71.6588 94.8308 101.785 -29.1567 84.0108 53.3903 179.753 -60.3358 PRESSAVG: 3963000 -32.7359 9.13345 -4.43615 9.13341 -1.46533 20.3225 -4.43615 20.3226 17.5407 GPRESSAVG: 3963000 -32.7189 8.85239 -4.47054 8.9844 -1.2942 20.0981 -4.23658 20.1455 17.6425 TIMING: 3963000 CPU: 10378.5, 0.0025734/step Wall: 10378.5, 0.0025734/step, 4.31545 hours remaining, 206.164062 MB of memory in use. ENERGY: 3963000 604.5320 1784.3365 1723.9194 108.9172 -213002.4047 18443.8836 0.0000 0.0000 34398.4114 -155938.4046 298.3209 -190336.8160 -155850.0093 297.5494 -29.2790 6.9637 562246.7247 -5.5535 -5.4569 PRESSURE: 3964000 30.3972 30.4734 -11.9553 30.4739 -31.1814 -6.51718 -11.9562 -6.51728 -32.3416 GPRESSURE: 3964000 38.472 -46.1272 -42.1588 105.072 2.13811 -44.6465 -46.7293 -27.0292 27.9934 PRESSAVG: 3964000 19.1181 -10.7333 6.75581 -10.7333 18.3497 25.6098 6.75584 25.6098 -19.5281 GPRESSAVG: 3964000 18.9901 -10.8302 6.66163 -10.2322 18.3487 25.6593 6.88764 25.1164 -19.3075 TIMING: 3964000 CPU: 10381, 0.0025662/step Wall: 10381, 0.0025662/step, 4.30266 hours remaining, 206.164062 MB of memory in use. ENERGY: 3964000 624.2960 1820.8725 1734.1119 95.1660 -212685.2592 18361.8424 0.0000 0.0000 34341.6134 -155707.3571 297.8283 -190048.9704 -155619.0044 297.7793 -11.0419 22.8678 561729.6394 5.9799 6.0104 LDB: ============= START OF LOAD BALANCING ============== 10385 LDB: ============== END OF LOAD BALANCING =============== 10385 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10385 LDB: ============= START OF LOAD BALANCING ============== 10385.2 LDB: Largest compute 5839 load 0.024781 is 20.7% of average load 0.119612 LDB: Average compute 0.001347 is 1.1% of average load 0.119612 LDB: TIME 10385.2 LOAD: AVG 0.119612 MAX 0.1597 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.734 MB LDB: TIME 10385.2 LOAD: AVG 0.119612 MAX 0.1597 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.758 MB LDB: TIME 10385.2 LOAD: AVG 0.119612 MAX 0.1597 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.758 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10385.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10385.2 PRESSURE: 3965000 98.7659 -70.9833 -26.8822 -70.9835 108.786 98.013 -26.8818 98.0126 56.9483 GPRESSURE: 3965000 132.065 -67.7373 7.75948 -143.799 142.572 92.0277 -48.4113 59.5025 99.7092 PRESSAVG: 3965000 -66.9052 -8.2112 1.22007 -8.21122 18.0403 15.2934 1.22008 15.2934 44.3687 GPRESSAVG: 3965000 -66.5586 -8.0788 1.26772 -8.58987 17.9499 15.7804 1.30975 15.5253 44.3345 TIMING: 3965000 CPU: 10383.6, 0.00257739/step Wall: 10383.6, 0.00257738/step, 4.3207 hours remaining, 208.269531 MB of memory in use. ENERGY: 3965000 581.9818 1819.0692 1676.6977 99.3477 -212611.7811 18531.4771 0.0000 0.0000 34414.6118 -155488.5957 298.4614 -189903.2075 -155395.6884 298.6919 88.1667 124.7818 562422.6393 -1.4988 -1.4248 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3965000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3965000 WRITING COORDINATES TO RESTART FILE AT STEP 3965000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3965000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3966000 -223.447 53.7244 -80.3873 53.7253 -79.2947 35.1408 -80.386 35.1405 -112.642 GPRESSURE: 3966000 -125.117 48.5165 -87.0745 50.7536 -67.9722 -46.5799 -122.431 120.285 -130.511 PRESSAVG: 3966000 -8.82009 -14.1965 -15.7309 -14.1965 28.9082 17.5478 -15.7309 17.5478 -25.4481 GPRESSAVG: 3966000 -8.79421 -14.3499 -15.8493 -14.3322 28.9573 17.442 -15.6045 17.6227 -25.6582 TIMING: 3966000 CPU: 10386.2, 0.00258943/step Wall: 10386.2, 0.00258943/step, 4.34018 hours remaining, 208.597656 MB of memory in use. ENERGY: 3966000 603.9826 1745.8495 1735.8924 110.6423 -212440.9031 18145.4515 0.0000 0.0000 34075.7386 -156023.3462 295.5225 -190099.0848 -155935.0021 298.2728 -138.4613 -107.8666 561282.5593 -1.7867 -1.8317 PRESSURE: 3967000 63.891 -224.139 -102.35 -224.138 259.116 82.8808 -102.35 82.8822 45.5524 GPRESSURE: 3967000 107.088 -140.836 -114.896 -213.195 260.034 27.251 -87.1075 73.2666 92.9112 PRESSAVG: 3967000 -5.53429 -16.6445 -15.6468 -16.6445 29.5826 -16.8321 -15.6468 -16.8321 -14.3307 GPRESSAVG: 3967000 -5.54972 -16.457 -15.6557 -16.5025 29.6241 -16.6283 -15.5791 -17.1876 -14.2276 TIMING: 3967000 CPU: 10388.8, 0.00256935/step Wall: 10388.8, 0.00256935/step, 4.3058 hours remaining, 208.597656 MB of memory in use. ENERGY: 3967000 619.5800 1790.9391 1712.9289 103.2199 -213041.0929 18718.7973 0.0000 0.0000 34746.5336 -155349.0941 301.3400 -190095.6277 -155258.9414 297.8319 122.8530 153.3445 562482.2018 3.2392 3.2823 PRESSURE: 3968000 57.4979 -35.8984 -138.548 -35.8982 -225.592 -42.9704 -138.549 -42.9697 76.8399 GPRESSURE: 3968000 72.6046 -17.1502 -104.581 -29.4169 -82.3192 7.99169 -63.7039 -30.4202 27.3854 PRESSAVG: 3968000 10.214 -19.5136 1.54195 -19.5136 18.618 17.0352 1.54196 17.0352 -19.3543 GPRESSAVG: 3968000 9.97706 -19.6807 1.5213 -19.3948 18.7516 16.9744 1.59548 17.4479 -19.3271 TIMING: 3968000 CPU: 10391.3, 0.00257221/step Wall: 10391.3, 0.00257221/step, 4.30989 hours remaining, 208.597656 MB of memory in use. ENERGY: 3968000 595.8710 1756.1044 1711.0304 102.5409 -212178.7614 18238.3428 0.0000 0.0000 34536.2925 -155238.5794 299.5166 -189774.8719 -155144.4603 299.4986 -30.4182 5.8903 562331.0535 3.1592 3.1339 LDB: ============= START OF LOAD BALANCING ============== 10395.3 LDB: ============== END OF LOAD BALANCING =============== 10395.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10395.3 LDB: ============= START OF LOAD BALANCING ============== 10395.5 LDB: Largest compute 5839 load 0.025413 is 21.3% of average load 0.119558 LDB: Average compute 0.001344 is 1.1% of average load 0.119558 LDB: TIME 10395.5 LOAD: AVG 0.119558 MAX 0.160599 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.109 MB LDB: TIME 10395.5 LOAD: AVG 0.119558 MAX 0.160599 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.312 MB LDB: TIME 10395.5 LOAD: AVG 0.119558 MAX 0.160599 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.312 MB LDB: ============== END OF LOAD BALANCING =============== 10395.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10395.5 PRESSURE: 3969000 -212.07 54.8039 -61.6131 54.8028 104.094 -24.5132 -61.6127 -24.5124 -66.8302 GPRESSURE: 3969000 -178.845 79.7128 -28.4034 82.9727 63.1062 -54.6676 -39.8999 -30.8179 36.9981 PRESSAVG: 3969000 18.3886 25.231 -6.62003 25.231 -4.23985 -1.88515 -6.62004 -1.88508 -14.9117 GPRESSAVG: 3969000 18.4962 25.5192 -6.1454 25.1355 -4.47509 -1.85592 -7.40267 -1.75378 -14.9297 TIMING: 3969000 CPU: 10393.9, 0.0025845/step Wall: 10393.9, 0.0025845/step, 4.32975 hours remaining, 207.718750 MB of memory in use. ENERGY: 3969000 605.7232 1807.9517 1717.6560 96.8708 -212281.7224 18286.4604 0.0000 0.0000 34538.8504 -155228.2099 299.5388 -189767.0602 -155137.2201 299.4588 -58.2686 -26.2471 563005.1634 -0.2543 -0.3029 PRESSURE: 3970000 -128.587 -69.1277 -7.58473 -69.1273 24.2488 41.4914 -7.58562 41.4926 -144.179 GPRESSURE: 3970000 -119.822 -38.9087 44.9341 -19.689 26.2607 -34.6379 -37.4901 61.6778 -53.7561 PRESSAVG: 3970000 6.49131 -19.0956 -30.2689 -19.0956 34.5514 7.72533 -30.2689 7.72531 -46.9238 GPRESSAVG: 3970000 6.4242 -19.4029 -29.9254 -18.7458 34.8038 7.6656 -29.905 7.5517 -46.7716 TIMING: 3970000 CPU: 10396.5, 0.00257856/step Wall: 10396.5, 0.00257856/step, 4.31909 hours remaining, 207.738281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3970000 599.9526 1794.2047 1713.1856 96.5552 -212209.2761 18186.3677 0.0000 0.0000 34583.8962 -155235.1140 299.9295 -189819.0102 -155139.9523 299.1684 -82.8388 -49.1057 562335.6979 -1.9604 -1.8478 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3970000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3970000 WRITING COORDINATES TO RESTART FILE AT STEP 3970000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3970000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3971000 223.522 -47.6815 -164.955 -47.6811 -153.815 109.401 -164.955 109.402 22.3822 GPRESSURE: 3971000 277.758 -60.2986 -130.455 -17.1445 -133.059 86.5156 -191.065 200.785 49.8053 PRESSAVG: 3971000 35.4245 26.1272 13.7818 26.1271 21.9492 8.8175 13.7817 8.81746 -32.1542 GPRESSAVG: 3971000 35.5245 26.0464 13.3425 25.7645 22.0198 8.66978 14.0559 9.19157 -32.4267 TIMING: 3971000 CPU: 10399.2, 0.00266239/step Wall: 10399.2, 0.00266239/step, 4.45877 hours remaining, 207.863281 MB of memory in use. ENERGY: 3971000 585.9761 1750.0573 1706.3808 106.6168 -212249.0749 18255.5069 0.0000 0.0000 34604.4915 -155240.0455 300.1081 -189844.5369 -155150.3731 298.9671 30.6963 64.8348 562378.8926 8.4065 8.3725 PRESSURE: 3972000 87.6072 25.8749 -55.0402 25.8743 -401.401 39.6434 -55.0401 39.6441 -28.4487 GPRESSURE: 3972000 66.323 67.9991 -93.5945 -78.6885 -329.243 16.3521 -32.878 62.8278 17.051 PRESSAVG: 3972000 12.506 0.103779 8.09748 0.103755 -31.6354 5.32018 8.09747 5.32024 10.1055 GPRESSAVG: 3972000 12.519 0.268594 8.24282 0.312295 -31.7991 5.61966 8.2932 4.91519 10.4346 TIMING: 3972000 CPU: 10401.7, 0.0025726/step Wall: 10401.7, 0.0025726/step, 4.30767 hours remaining, 208.066406 MB of memory in use. ENERGY: 3972000 600.4767 1759.4128 1703.8037 95.9927 -212623.8257 18229.0205 0.0000 0.0000 34586.7636 -155648.3557 299.9543 -190235.1193 -155554.7785 298.8420 -114.0809 -81.9563 562018.2771 -3.0079 -2.9485 LDB: ============= START OF LOAD BALANCING ============== 10405.7 LDB: ============== END OF LOAD BALANCING =============== 10405.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10405.7 LDB: ============= START OF LOAD BALANCING ============== 10405.9 LDB: Largest compute 5839 load 0.024778 is 20.7% of average load 0.119606 LDB: Average compute 0.001342 is 1.1% of average load 0.119606 LDB: TIME 10405.9 LOAD: AVG 0.119606 MAX 0.164139 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.473 MB LDB: TIME 10405.9 LOAD: AVG 0.119606 MAX 0.164139 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.629 MB LDB: TIME 10405.9 LOAD: AVG 0.119606 MAX 0.164139 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.629 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10405.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10405.9 PRESSURE: 3973000 167.408 24.1341 -103.735 24.1327 40.1943 24.8764 -103.736 24.878 31.1269 GPRESSURE: 3973000 214.428 3.64164 -77.7123 30.5194 80.8185 -23.6417 -112.765 54.0665 57.2434 PRESSAVG: 3973000 15.2317 3.02195 -7.83869 3.02194 -27.3496 6.11881 -7.83867 6.11882 6.83847 GPRESSAVG: 3973000 15.0742 3.13549 -8.10872 2.78136 -27.0441 6.23713 -7.87087 6.29389 6.61187 TIMING: 3973000 CPU: 10404.3, 0.00259097/step Wall: 10404.3, 0.00259097/step, 4.33772 hours remaining, 208.437500 MB of memory in use. ENERGY: 3973000 637.0126 1753.3235 1713.7064 103.3348 -212521.3263 18372.8479 0.0000 0.0000 34507.8734 -155433.2276 299.2702 -189941.1010 -155332.9094 298.5515 79.5764 117.4967 560868.0779 -1.7598 -1.7860 PRESSURE: 3974000 121.675 14.2884 33.0162 14.289 108.64 -122.692 33.0161 -122.691 -10.9986 GPRESSURE: 3974000 189.231 18.0738 17.9259 -17.7084 127.13 -99.1115 134.729 -94.6673 5.6383 PRESSAVG: 3974000 33.0858 -17.4216 25.4662 -17.4217 11.3089 2.96693 25.4661 2.96697 -9.36169 GPRESSAVG: 3974000 33.3109 -17.329 25.808 -17.0029 11.005 2.81509 25.7357 2.71529 -9.3431 TIMING: 3974000 CPU: 10406.9, 0.00257785/step Wall: 10406.9, 0.00257785/step, 4.31503 hours remaining, 208.453125 MB of memory in use. ENERGY: 3974000 601.3350 1806.8745 1730.8022 106.3020 -212503.1761 18485.1726 0.0000 0.0000 34640.3727 -155132.3171 300.4193 -189772.6898 -155039.1593 300.1296 73.1058 107.3332 561641.0563 11.6777 11.6576 PRESSURE: 3975000 -605.936 -248.834 11.1032 -248.835 -123.043 -51.5081 11.1022 -51.5081 -164.237 GPRESSURE: 3975000 -582.483 -231.844 -91.9875 -296.159 -85.1814 -37.99 55.5393 -40.3757 -119.317 PRESSAVG: 3975000 8.92786 1.44311 -8.1031 1.44309 -20.9465 5.80771 -8.10308 5.80765 22.4447 GPRESSAVG: 3975000 9.09649 1.09833 -8.28513 1.28683 -20.6901 5.58763 -7.79985 6.15514 22.3817 TIMING: 3975000 CPU: 10409.5, 0.00258076/step Wall: 10409.5, 0.00258076/step, 4.31919 hours remaining, 208.453125 MB of memory in use. ENERGY: 3975000 582.7636 1825.2871 1696.1506 110.9882 -211700.3151 17786.9400 0.0000 0.0000 34465.7051 -155232.4803 298.9045 -189698.1854 -155131.7370 300.3457 -297.7388 -262.3271 563863.7498 3.4754 3.5961 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3975000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3975000 WRITING COORDINATES TO RESTART FILE AT STEP 3975000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3975000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3976000 398.029 -90.553 108.936 -90.5537 15.8226 -88.6199 108.936 -88.619 376.313 GPRESSURE: 3976000 423.61 -65.273 128.624 -122.854 60.1583 -40.3911 49.9203 -57.4088 409.183 PRESSAVG: 3976000 -27.0598 -12.7152 -7.82919 -12.7151 -5.25693 0.16884 -7.82917 0.168835 29.8146 GPRESSAVG: 3976000 -27.066 -12.3875 -7.54675 -12.7046 -5.09787 0.5563 -8.58552 0.393098 29.6267 TIMING: 3976000 CPU: 10412.1, 0.00261453/step Wall: 10412.1, 0.00261453/step, 4.37499 hours remaining, 208.453125 MB of memory in use. ENERGY: 3976000 590.2412 1720.3133 1681.4125 102.4334 -212628.3003 18559.0968 0.0000 0.0000 34718.4390 -155256.3641 301.0963 -189974.8031 -155168.5419 299.7864 263.3883 297.6507 560515.9081 -0.8340 -0.8457 LDB: ============= START OF LOAD BALANCING ============== 10416 LDB: ============== END OF LOAD BALANCING =============== 10416 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10416 LDB: ============= START OF LOAD BALANCING ============== 10416.3 LDB: Largest compute 5839 load 0.023351 is 19.5% of average load 0.119619 LDB: Average compute 0.001344 is 1.1% of average load 0.119619 LDB: TIME 10416.3 LOAD: AVG 0.119619 MAX 0.16046 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.73 MB LDB: TIME 10416.3 LOAD: AVG 0.119619 MAX 0.16046 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.73 MB LDB: TIME 10416.3 LOAD: AVG 0.119619 MAX 0.16046 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.73 MB LDB: ============== END OF LOAD BALANCING =============== 10416.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10416.3 PRESSURE: 3977000 -278.179 -70.6425 165.587 -70.6418 -172.791 41.0564 165.588 41.0572 -242.23 GPRESSURE: 3977000 -238.479 -37.6004 203.176 -27.811 -135.551 70.3908 118.829 84.3359 -215.217 PRESSAVG: 3977000 41.6121 -16.0442 -13.2068 -16.0442 -1.50521 -3.23139 -13.2068 -3.23139 -40.4388 GPRESSAVG: 3977000 41.6263 -15.9965 -13.416 -15.8914 -1.54635 -3.80109 -12.8972 -3.02764 -40.5203 TIMING: 3977000 CPU: 10414.7, 0.0025947/step Wall: 10414.7, 0.0025947/step, 4.34108 hours remaining, 207.175781 MB of memory in use. ENERGY: 3977000 626.5724 1844.4543 1692.6708 104.3796 -212113.3235 18009.1492 0.0000 0.0000 34546.0930 -155290.0042 299.6016 -189836.0972 -155195.3798 299.4672 -231.0667 -196.4157 561413.4733 -0.1106 -0.1468 PRESSURE: 3978000 19.0618 131.752 171.562 131.751 -81.3529 125.294 171.563 125.294 -17.5276 GPRESSURE: 3978000 30.8586 172.013 149.284 64.0267 -30.3198 -2.43461 200.798 128.588 11.8769 PRESSAVG: 3978000 2.77007 5.93813 46.8641 5.93809 -4.75037 -0.517785 46.864 -0.517768 9.49732 GPRESSAVG: 3978000 2.49673 6.07673 46.7172 5.72922 -4.986 -0.182946 46.7213 -0.869311 9.83088 TIMING: 3978000 CPU: 10417.3, 0.00257964/step Wall: 10417.3, 0.00257964/step, 4.31516 hours remaining, 207.175781 MB of memory in use. ENERGY: 3978000 615.7653 1809.0714 1695.3879 117.3965 -212413.4849 18232.6507 0.0000 0.0000 34695.4282 -155247.7849 300.8967 -189943.2131 -155149.7070 299.7651 -26.6063 4.1385 561716.5824 2.5057 2.4472 PRESSURE: 3979000 -42.3074 31.8165 -9.55755 31.8166 117.808 46.677 -9.55774 46.6761 138.249 GPRESSURE: 3979000 -76.804 8.7529 97.1101 8.5402 169.96 33.8326 -116.977 18.3037 231.521 PRESSAVG: 3979000 21.5298 11.3389 17.8352 11.3389 -22.1451 -5.47955 17.8352 -5.47953 19.2639 GPRESSAVG: 3979000 21.5009 11.4283 18.0236 11.3043 -22.1281 -5.65037 17.6533 -5.2515 18.9692 TIMING: 3979000 CPU: 10419.9, 0.00258193/step Wall: 10419.9, 0.00258193/step, 4.31827 hours remaining, 207.175781 MB of memory in use. ENERGY: 3979000 618.8004 1800.9238 1746.3971 98.5009 -212631.5605 18366.6505 0.0000 0.0000 34488.1647 -155512.1231 299.0992 -190000.2878 -155420.1003 299.1787 71.2496 108.2255 561306.4958 6.2162 6.1140 PRESSURE: 3980000 -33.7386 37.8376 31.2734 37.8371 -89.7475 -137.178 31.2736 -137.177 223.714 GPRESSURE: 3980000 -18.4908 -51.0186 67.3962 76.7843 -50.032 -132.04 22.914 -174.92 269.793 PRESSAVG: 3980000 14.5412 -40.192 9.17852 -40.192 -29.4486 -14.2205 9.17852 -14.2205 19.5865 GPRESSAVG: 3980000 14.5184 -40.1356 8.7598 -40.2949 -29.4232 -13.9376 9.33074 -13.9347 19.4206 TIMING: 3980000 CPU: 10422.4, 0.00256863/step Wall: 10422.4, 0.00256863/step, 4.29533 hours remaining, 207.175781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3980000 603.9832 1759.1018 1717.0366 94.8843 -212712.7405 18267.6315 0.0000 0.0000 34675.1397 -155594.9633 300.7208 -190270.1030 -155506.4010 298.8359 33.4092 67.0902 561090.0322 1.5597 1.5053 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3980000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3980000 WRITING COORDINATES TO RESTART FILE AT STEP 3980000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3980000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 10426.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 10426.4 LDB: =============== DONE WITH MIGRATION ================ 10426.4 LDB: ============= START OF LOAD BALANCING ============== 10426.6 LDB: Largest compute 5839 load 0.024273 is 20.3% of average load 0.119578 LDB: Average compute 0.001342 is 1.1% of average load 0.119578 LDB: TIME 10426.6 LOAD: AVG 0.119578 MAX 0.161402 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.762 MB LDB: TIME 10426.6 LOAD: AVG 0.119578 MAX 0.161402 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.781 MB LDB: TIME 10426.6 LOAD: AVG 0.119578 MAX 0.161402 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.781 MB LDB: ============== END OF LOAD BALANCING =============== 10426.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10426.6 PRESSURE: 3981000 -192.475 126.441 11.9715 126.44 -161.384 101.259 11.9716 101.258 -473.892 GPRESSURE: 3981000 -161.631 104.6 -75.2841 99.73 -163.112 128.798 127.721 74.0624 -403.662 PRESSAVG: 3981000 33.0918 19.0304 -19.7202 19.0304 31.9231 10.9357 -19.7202 10.9357 -36.9713 GPRESSAVG: 3981000 33.1183 18.8186 -19.4328 19.3944 31.8726 11.1936 -19.7795 10.4916 -36.7655 TIMING: 3981000 CPU: 10425, 0.00259557/step Wall: 10425, 0.00259557/step, 4.33964 hours remaining, 207.140625 MB of memory in use. ENERGY: 3981000 612.1845 1801.0471 1724.2454 105.8214 -211918.6820 17746.0911 0.0000 0.0000 34829.6090 -155099.6834 302.0604 -189929.2924 -155006.0403 299.5323 -275.9171 -242.8015 562700.8759 9.3479 9.4085 PRESSURE: 3982000 -186.131 55.7723 -6.63868 55.7744 -421.824 -146.201 -6.639 -146.2 -357.618 GPRESSURE: 3982000 -120.192 158.062 3.4791 16.7115 -383.716 -83.6878 -12.8239 -218.418 -359.992 PRESSAVG: 3982000 15.6368 18.4678 -12.4629 18.4677 -4.20347 -12.5113 -12.463 -12.5113 -4.10727 GPRESSAVG: 3982000 15.5492 18.4261 -12.3671 18.5671 -4.16131 -13.1673 -12.466 -12.1513 -4.17656 TIMING: 3982000 CPU: 10427.6, 0.00256688/step Wall: 10427.6, 0.00256688/step, 4.29096 hours remaining, 207.449219 MB of memory in use. ENERGY: 3982000 619.0698 1765.7917 1724.1488 108.7843 -211811.9190 17814.3477 0.0000 0.0000 34574.1068 -155205.6700 299.8446 -189779.7768 -155111.9225 299.8450 -321.8574 -287.9669 563162.8677 2.4420 2.4038 PRESSURE: 3983000 -95.1999 43.3632 -41.2041 43.3629 -16.026 -37.3513 -41.2041 -37.3535 -152.233 GPRESSURE: 3983000 -62.9456 -5.23482 11.6618 79.0158 33.734 -28.342 -11.7828 -189.091 -137.186 PRESSAVG: 3983000 -13.8235 -7.94613 43.872 -7.94613 19.3951 -2.8379 43.872 -2.8379 -12.456 GPRESSAVG: 3983000 -13.6616 -7.28049 43.8617 -8.08777 19.5298 -2.78758 43.9218 -3.10916 -12.6276 TIMING: 3983000 CPU: 10430.2, 0.00256758/step Wall: 10430.2, 0.00256758/step, 4.29142 hours remaining, 207.449219 MB of memory in use. ENERGY: 3983000 573.9566 1792.5307 1713.3660 98.9017 -212081.4504 17985.6774 0.0000 0.0000 34414.3115 -155502.7066 298.4588 -189917.0181 -155417.5695 300.2513 -87.8198 -55.4659 561076.5708 -2.2948 -2.2531 PRESSURE: 3984000 182.828 82.7359 -2.2843 82.7372 -231.593 -53.1601 -2.28329 -53.1606 -1.13228 GPRESSURE: 3984000 243.718 109.969 44.5784 25.0735 -234.065 -67.7821 -100.061 -116.596 46.2884 PRESSAVG: 3984000 -27.2553 -30.0074 -21.4027 -30.0074 20.028 13.4956 -21.4027 13.4956 20.1119 GPRESSAVG: 3984000 -27.3005 -30.5984 -21.468 -29.586 19.9115 13.3158 -21.3765 13.1712 20.409 TIMING: 3984000 CPU: 10432.7, 0.00257428/step Wall: 10432.7, 0.00257428/step, 4.30191 hours remaining, 207.449219 MB of memory in use. ENERGY: 3984000 599.2953 1743.1254 1722.3589 116.4340 -212632.7989 18391.2712 0.0000 0.0000 34300.6431 -155759.6710 297.4730 -190060.3140 -155669.4607 298.6375 -16.6325 18.6473 561364.7556 4.2949 4.3400 LDB: ============= START OF LOAD BALANCING ============== 10436.7 LDB: ============== END OF LOAD BALANCING =============== 10436.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10436.7 LDB: ============= START OF LOAD BALANCING ============== 10436.9 LDB: Largest compute 5839 load 0.025136 is 21.0% of average load 0.119505 LDB: Average compute 0.001346 is 1.1% of average load 0.119505 LDB: TIME 10436.9 LOAD: AVG 0.119505 MAX 0.161907 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.957 MB LDB: TIME 10436.9 LOAD: AVG 0.119505 MAX 0.161907 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.16 MB LDB: TIME 10436.9 LOAD: AVG 0.119505 MAX 0.161907 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.16 MB LDB: ============== END OF LOAD BALANCING =============== 10436.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10436.9 PRESSURE: 3985000 349.426 -111.574 17.0527 -111.574 -14.6261 -71.6581 17.0528 -71.6588 -5.87542 GPRESSURE: 3985000 392.633 -149.523 22.2481 -73.6094 -9.29714 -110.148 2.12477 -54.4758 36.1343 PRESSAVG: 3985000 25.4519 4.81042 -6.04156 4.81042 -16.3443 -3.13331 -6.04155 -3.13335 -3.8168 GPRESSAVG: 3985000 25.4252 5.03636 -6.59816 5.2136 -16.2485 -2.91726 -5.99545 -3.24807 -3.66635 TIMING: 3985000 CPU: 10435.3, 0.00258542/step Wall: 10435.3, 0.00258542/step, 4.31981 hours remaining, 208.929688 MB of memory in use. ENERGY: 3985000 614.9443 1771.3983 1700.1209 104.5037 -212765.1564 18516.4009 0.0000 0.0000 34421.7483 -155636.0399 298.5233 -190057.7882 -155537.0504 298.4849 109.6415 139.8233 562271.0471 1.7636 1.8368 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3985000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3985000 WRITING COORDINATES TO RESTART FILE AT STEP 3985000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3985000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3986000 -97.3733 28.8786 75.2612 28.8791 139.852 85.9031 75.261 85.9039 226.26 GPRESSURE: 3986000 -30.1394 57.3526 26.3412 69.1492 179.543 121.861 90.4419 144.97 219.692 PRESSAVG: 3986000 27.7098 -3.39707 -36.4711 -3.39708 7.85511 31.8758 -36.4711 31.8758 -29.0801 GPRESSAVG: 3986000 27.8527 -3.04591 -36.1528 -4.34062 7.89137 31.9419 -36.4432 32.4212 -29.1731 TIMING: 3986000 CPU: 10438, 0.00263115/step Wall: 10438, 0.00263115/step, 4.39548 hours remaining, 208.949219 MB of memory in use. ENERGY: 3986000 550.4365 1801.3571 1724.5172 97.0471 -212505.7027 18468.7064 0.0000 0.0000 34470.1872 -155393.4514 298.9433 -189863.6386 -155302.2167 298.8374 89.5794 123.0319 563234.6132 2.1616 2.1903 PRESSURE: 3987000 -98.0148 52.3546 -54.5045 52.3543 -38.8465 -121.512 -54.5047 -121.511 139.67 GPRESSURE: 3987000 -51.3061 4.91663 -101.475 24.3181 -12.7293 -167.636 -73.1644 -150.35 171.785 PRESSAVG: 3987000 13.2664 3.82679 3.68562 3.82679 -6.90814 5.7326 3.68563 5.73261 1.23344 GPRESSAVG: 3987000 13.3596 3.46424 3.71059 4.09724 -6.726 6.00771 3.56293 5.42071 1.18136 TIMING: 3987000 CPU: 10440.5, 0.00257181/step Wall: 10440.5, 0.00257181/step, 4.29563 hours remaining, 209.070312 MB of memory in use. ENERGY: 3987000 571.6600 1820.9423 1709.1284 110.4447 -212130.0774 18148.9768 0.0000 0.0000 34356.3036 -155412.6216 297.9557 -189768.9251 -155312.7076 298.8433 0.9361 35.9165 560827.3833 2.5306 2.6050 PRESSURE: 3988000 90.6671 4.74246 -121.744 4.74432 -15.0389 13.8876 -121.744 13.888 -184.5 GPRESSURE: 3988000 115.409 -68.335 -124.279 35.4045 -9.4525 59.4652 -167.745 88.6224 -117.691 PRESSAVG: 3988000 -34.3588 -34.8889 4.37159 -34.889 20.2506 -14.0371 4.37158 -14.0371 4.29437 GPRESSAVG: 3988000 -34.0937 -35.1237 4.17675 -34.8171 19.8971 -14.0614 4.22159 -14.2276 4.22543 TIMING: 3988000 CPU: 10443.1, 0.00257092/step Wall: 10443.1, 0.00257092/step, 4.29344 hours remaining, 209.070312 MB of memory in use. ENERGY: 3988000 637.8459 1749.6645 1720.3857 109.8468 -212781.5786 18383.9904 0.0000 0.0000 34705.7880 -155474.0574 300.9866 -190179.8454 -155383.3637 299.5530 -36.2905 -3.9115 559006.0773 -3.2713 -3.3237 LDB: ============= START OF LOAD BALANCING ============== 10447 LDB: ============== END OF LOAD BALANCING =============== 10447 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10447 LDB: ============= START OF LOAD BALANCING ============== 10447.3 LDB: Largest compute 5839 load 0.024584 is 20.6% of average load 0.119539 LDB: Average compute 0.001342 is 1.1% of average load 0.119539 LDB: TIME 10447.3 LOAD: AVG 0.119539 MAX 0.16234 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.707 MB LDB: TIME 10447.3 LOAD: AVG 0.119539 MAX 0.16234 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.91 MB LDB: TIME 10447.3 LOAD: AVG 0.119539 MAX 0.16234 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.91 MB LDB: ============== END OF LOAD BALANCING =============== 10447.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10447.3 PRESSURE: 3989000 -307.909 -130.661 -90.5572 -130.662 -183.2 -99.4318 -90.5579 -99.4319 -160.056 GPRESSURE: 3989000 -300.484 -168.635 -41.5309 -110.254 -137.838 -9.89906 -136.804 -196.552 -115.792 PRESSAVG: 3989000 8.27951 12.4337 25.9166 12.4337 26.4684 -1.96781 25.9166 -1.9678 -13.4816 GPRESSAVG: 3989000 8.31065 12.6536 26.112 12.2914 26.4126 -2.44635 26.1048 -1.46633 -13.3748 TIMING: 3989000 CPU: 10445.7, 0.00258436/step Wall: 10445.7, 0.00258436/step, 4.31516 hours remaining, 207.464844 MB of memory in use. ENERGY: 3989000 609.0460 1807.7547 1722.2430 96.9774 -211802.6820 17912.1991 0.0000 0.0000 34478.7073 -155175.7544 299.0172 -189654.4617 -155081.5559 299.5486 -217.0549 -184.7045 562722.9494 7.0888 7.1162 PRESSURE: 3990000 103.586 15.535 -19.8442 15.5347 -261.485 55.2774 -19.8437 55.2767 -139.474 GPRESSURE: 3990000 112.467 64.3032 49.5519 32.2239 -268.656 -21.937 -48.2819 107.437 -39.6647 PRESSAVG: 3990000 -16.5442 2.03593 6.47732 2.03592 12.4821 -20.2718 6.47731 -20.2718 -3.89727 GPRESSAVG: 3990000 -16.657 2.27807 6.7221 1.63245 12.666 -19.6153 6.34931 -20.1888 -3.72167 TIMING: 3990000 CPU: 10448.3, 0.00257718/step Wall: 10448.3, 0.00257718/step, 4.30246 hours remaining, 207.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3990000 629.4627 1805.4920 1726.6554 100.5912 -212574.7937 18299.3286 0.0000 0.0000 34719.5526 -155293.7112 301.1060 -190013.2639 -155202.8159 299.2313 -99.1244 -65.2847 563511.9080 -2.6531 -2.5709 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3990000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3990000 WRITING COORDINATES TO RESTART FILE AT STEP 3990000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3990000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3991000 -77.0389 70.9011 55.2364 70.9007 127.165 -6.73746 55.2356 -6.73833 -257.666 GPRESSURE: 3991000 -46.4579 85.0453 35.0459 25.6846 116.846 88.6433 84.5134 -30.4194 -180.841 PRESSAVG: 3991000 -24.3136 11.5391 -8.90843 11.5391 1.56877 -11.0261 -8.90846 -11.0261 18.6606 GPRESSAVG: 3991000 -24.105 11.1402 -9.4533 11.911 1.21984 -10.868 -8.93654 -11.0134 18.6302 TIMING: 3991000 CPU: 10450.9, 0.00261689/step Wall: 10450.9, 0.00261689/step, 4.36802 hours remaining, 207.675781 MB of memory in use. ENERGY: 3991000 608.5112 1748.1393 1723.7118 110.4805 -212303.3627 18101.2417 0.0000 0.0000 34632.7550 -155378.5231 300.3532 -190011.2781 -155279.7348 299.8735 -69.1802 -36.8177 561915.8128 -1.3614 -1.4183 PRESSURE: 3992000 -35.2967 -60.8667 9.00079 -60.8653 -99.2888 -90.5195 9.00109 -90.5205 -24.7592 GPRESSURE: 3992000 -4.08056 -58.026 8.56445 -112.382 -79.0616 -35.4286 -41.8072 -77.5391 26.8154 PRESSAVG: 3992000 3.7339 12.0922 -4.73897 12.0922 2.55164 -7.30519 -4.73895 -7.30522 -11.595 GPRESSAVG: 3992000 3.35035 11.9795 -4.27883 12.2617 2.63473 -7.47228 -4.73729 -7.70787 -11.5074 TIMING: 3992000 CPU: 10453.5, 0.00257962/step Wall: 10453.5, 0.00257962/step, 4.3051 hours remaining, 207.675781 MB of memory in use. ENERGY: 3992000 586.9264 1817.8697 1719.5893 96.9388 -212433.0997 18371.3349 0.0000 0.0000 34634.8688 -155205.5718 300.3715 -189840.4406 -155100.3363 300.3017 -53.1149 -18.7756 561848.2003 -1.7698 -1.8408 LDB: ============= START OF LOAD BALANCING ============== 10457.4 LDB: ============== END OF LOAD BALANCING =============== 10457.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10457.4 LDB: ============= START OF LOAD BALANCING ============== 10457.6 LDB: Largest compute 5839 load 0.023223 is 19.4% of average load 0.119557 LDB: Average compute 0.001343 is 1.1% of average load 0.119557 LDB: TIME 10457.6 LOAD: AVG 0.119557 MAX 0.161187 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.613 MB LDB: TIME 10457.6 LOAD: AVG 0.119557 MAX 0.161187 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.867 MB LDB: TIME 10457.6 LOAD: AVG 0.119557 MAX 0.161187 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.867 MB LDB: ============== END OF LOAD BALANCING =============== 10457.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10457.7 PRESSURE: 3993000 -133.39 191.061 -10.2986 191.062 -127.605 -40.9941 -10.2989 -40.9941 -114.444 GPRESSURE: 3993000 -108.621 283.965 -17.4242 155.486 -87.7816 -77.3028 -42.7031 3.65786 -84.4778 PRESSAVG: 3993000 -52.8361 -4.75143 20.1703 -4.75141 4.42791 -2.05213 20.1703 -2.05215 48.9814 GPRESSAVG: 3993000 -52.3427 -4.58033 19.9747 -5.09035 4.35049 -2.16442 19.6923 -1.85742 48.8333 TIMING: 3993000 CPU: 10456, 0.00258766/step Wall: 10456, 0.00258766/step, 4.3178 hours remaining, 207.527344 MB of memory in use. ENERGY: 3993000 603.7377 1788.1012 1703.2452 104.7400 -212118.8187 18103.7387 0.0000 0.0000 34501.5240 -155313.7320 299.2151 -189815.2559 -155214.4798 300.5448 -125.1463 -93.6268 562599.2497 0.1911 0.2804 PRESSURE: 3994000 38.4289 -95.0548 37.6256 -95.0536 9.54069 87.701 37.6254 87.7016 60.9624 GPRESSURE: 3994000 2.37022 -106.85 29.4636 -74.4511 116.636 123.741 70.959 65.7265 87.6839 PRESSAVG: 3994000 5.12549 -27.3789 -2.22311 -27.3789 17.6311 -19.6281 -2.22313 -19.6281 2.42925 GPRESSAVG: 3994000 4.84336 -27.6267 -2.20375 -26.9345 18.0024 -19.8163 -2.17506 -19.1784 2.48789 TIMING: 3994000 CPU: 10458.6, 0.00256619/step Wall: 10458.6, 0.00256619/step, 4.28127 hours remaining, 208.015625 MB of memory in use. ENERGY: 3994000 589.4952 1868.1281 1695.9855 98.6427 -212064.0115 18247.0890 0.0000 0.0000 34575.1985 -154989.4725 299.8541 -189564.6710 -154899.1269 299.8972 36.3107 68.8967 562244.9784 8.3953 8.4446 PRESSURE: 3995000 40.5641 31.6538 83.9279 31.6533 -162.109 -211.476 83.9264 -211.476 219.47 GPRESSURE: 3995000 58.1105 61.1244 63.3772 30.5497 -119.617 -190.262 46.3645 -144.072 267.025 PRESSAVG: 3995000 7.02291 4.56286 31.3504 4.56284 -3.20877 31.5103 31.3504 31.5103 -12.4437 GPRESSAVG: 3995000 6.8619 4.50752 31.4606 4.3147 -3.03563 31.6803 31.809 31.1526 -12.5144 TIMING: 3995000 CPU: 10461.2, 0.00257667/step Wall: 10461.2, 0.00257667/step, 4.29803 hours remaining, 208.015625 MB of memory in use. ENERGY: 3995000 630.9312 1750.0187 1689.7479 91.9367 -212111.5263 18339.6146 0.0000 0.0000 34468.3498 -155140.9274 298.9274 -189609.2772 -155055.9102 299.6329 32.6418 68.5061 562856.8216 -2.8765 -2.8961 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3995000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 3995000 WRITING COORDINATES TO RESTART FILE AT STEP 3995000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3995000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3996000 33.2724 -81.4249 89.673 -81.4243 -38.8257 233.868 89.6741 233.87 268.869 GPRESSURE: 3996000 118.725 -70.8968 27.4527 -89.1979 -18.7748 215.227 114.344 216.681 259.792 PRESSAVG: 3996000 23.2507 -15.1671 -7.73459 -15.1671 -41.1336 31.5255 -7.73459 31.5255 10.833 GPRESSAVG: 3996000 23.399 -14.6757 -7.81029 -15.0389 -41.7465 31.5386 -7.97604 31.84 11.1223 TIMING: 3996000 CPU: 10463.8, 0.00258992/step Wall: 10463.8, 0.00258992/step, 4.31942 hours remaining, 208.226562 MB of memory in use. ENERGY: 3996000 595.7291 1816.9684 1699.1093 98.7232 -212224.5212 18258.1433 0.0000 0.0000 34575.9109 -155179.9370 299.8602 -189755.8479 -155084.7424 299.8228 87.7718 119.9141 561179.6807 -2.3500 -2.4084 LDB: ============= START OF LOAD BALANCING ============== 10467.7 LDB: ============== END OF LOAD BALANCING =============== 10467.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10467.7 LDB: ============= START OF LOAD BALANCING ============== 10468 LDB: Largest compute 5839 load 0.022578 is 18.9% of average load 0.119626 LDB: Average compute 0.001337 is 1.1% of average load 0.119626 LDB: TIME 10468 LOAD: AVG 0.119626 MAX 0.161257 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.918 MB LDB: TIME 10468 LOAD: AVG 0.119626 MAX 0.161257 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.938 MB LDB: TIME 10468 LOAD: AVG 0.119626 MAX 0.161257 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.938 MB LDB: ============== END OF LOAD BALANCING =============== 10468 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10468 PRESSURE: 3997000 -84.9772 62.4637 31.3351 62.4644 -173.225 21.0881 31.3355 21.0885 20.9421 GPRESSURE: 3997000 -111.331 84.9706 124.611 28.3924 -114.107 -43.2227 70.4186 -23.3896 95.3001 PRESSAVG: 3997000 -2.72341 -11.5255 -1.3666 -11.5255 8.58533 15.6974 -1.36658 15.6974 -0.48736 GPRESSAVG: 3997000 -2.9686 -11.683 -0.995547 -11.6201 8.64731 15.9536 -1.13689 15.6161 -0.573213 TIMING: 3997000 CPU: 10466.4, 0.00259022/step Wall: 10466.4, 0.00259022/step, 4.31919 hours remaining, 206.933594 MB of memory in use. ENERGY: 3997000 596.6673 1780.2674 1699.4047 108.8248 -212094.2676 18043.8802 0.0000 0.0000 34412.8275 -155452.3957 298.4459 -189865.2232 -155358.4270 299.5271 -79.0866 -43.3792 562313.8801 1.7915 1.7018 PRESSURE: 3998000 44.7929 56.2341 132.785 56.2339 -32.3831 134.292 132.784 134.296 -79.4014 GPRESSURE: 3998000 45.7339 83.7308 142.393 12.3435 -49.6661 102.498 130.133 128.47 33.2175 PRESSAVG: 3998000 -38.1304 -4.31171 19.4528 -4.31169 9.93174 18.8998 19.4528 18.8997 25.3918 GPRESSAVG: 3998000 -38.1133 -3.97794 19.2912 -4.59294 9.9087 18.7219 19.2562 19.0014 25.4084 TIMING: 3998000 CPU: 10468.9, 0.00256563/step Wall: 10468.9, 0.00256563/step, 4.27748 hours remaining, 207.125000 MB of memory in use. ENERGY: 3998000 561.2451 1853.0288 1708.0856 99.2182 -212172.6867 18045.4974 0.0000 0.0000 34486.1922 -155419.4193 299.0821 -189905.6116 -155332.3337 298.9135 -22.3305 9.7617 560985.7615 -0.9356 -0.9321 PRESSURE: 3999000 225.455 -61.1045 -89.86 -61.1055 54.8772 104.583 -89.8598 104.583 -2.94382 GPRESSURE: 3999000 228.07 -96.6261 -100.742 -41.0592 93.0457 34.5116 -54.1019 123.229 60.7837 PRESSAVG: 3999000 -14.8248 11.4085 -14.6978 11.4085 28.7654 21.9216 -14.6977 21.9216 -16.785 GPRESSAVG: 3999000 -14.7058 10.8055 -15.0217 11.7241 28.5593 21.7729 -14.9294 21.6068 -16.9619 TIMING: 3999000 CPU: 10471.5, 0.00257575/step Wall: 10471.5, 0.00257575/step, 4.29364 hours remaining, 207.125000 MB of memory in use. ENERGY: 3999000 612.7601 1863.8804 1674.1428 103.5026 -212608.7253 18437.4581 0.0000 0.0000 34592.2184 -155324.7628 300.0017 -189916.9812 -155232.6085 299.2058 92.4628 127.2998 561916.6317 -0.9481 -1.0361 PRESSURE: 4000000 -76.5741 -122.292 56.9572 -122.293 76.2524 -24.8061 56.9576 -24.8067 -197.221 GPRESSURE: 4000000 -49.9503 -132.673 -2.35262 -115.858 110.567 -48.6827 80.4551 30.7233 -165.487 PRESSAVG: 4000000 5.18499 -5.8116 18.3074 -5.81154 -23.7344 -11.5042 18.3075 -11.5043 31.2862 GPRESSAVG: 4000000 5.06098 -5.41155 18.0616 -6.21958 -23.8909 -11.7108 18.0787 -11.3089 31.462 TIMING: 4000000 CPU: 10474.1, 0.00257352/step Wall: 10474.1, 0.00257352/step, 4.2892 hours remaining, 207.125000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4000000 578.3820 1785.1048 1684.2430 109.3343 -212374.8708 18151.2338 0.0000 0.0000 34443.2529 -155623.3202 298.7098 -190066.5730 -155527.4871 299.3104 -65.8475 -34.9567 561724.0967 4.2456 4.2107 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4000000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4000000 WRITING COORDINATES TO RESTART FILE AT STEP 4000000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4000000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 10478.1 LDB: ============== END OF LOAD BALANCING =============== 10478.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10478.1 LDB: ============= START OF LOAD BALANCING ============== 10478.4 LDB: Largest compute 5838 load 0.022316 is 18.6% of average load 0.119737 LDB: Average compute 0.001337 is 1.1% of average load 0.119737 LDB: TIME 10478.4 LOAD: AVG 0.119737 MAX 0.164079 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.559 MB LDB: TIME 10478.4 LOAD: AVG 0.119737 MAX 0.164079 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.562 MB LDB: TIME 10478.4 LOAD: AVG 0.119737 MAX 0.164079 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.562 MB LDB: ============== END OF LOAD BALANCING =============== 10478.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10478.4 PRESSURE: 4001000 -501.524 -76.8012 -167.711 -76.8019 14.587 -11.624 -167.71 -11.625 -76.8401 GPRESSURE: 4001000 -416.896 -121.908 -191.272 -22.0861 12.3096 69.9168 -117.319 42.8384 -58.7846 PRESSAVG: 4001000 8.38639 -27.1208 -3.5144 -27.1208 11.8521 -0.0875385 -3.51443 -0.0875073 -28.5858 GPRESSAVG: 4001000 8.44241 -27.0882 -3.25953 -26.7584 11.9318 0.0681741 -3.2022 -0.232765 -28.5002 TIMING: 4001000 CPU: 10476.8, 0.00268284/step Wall: 10476.8, 0.00268284/step, 4.47066 hours remaining, 207.957031 MB of memory in use. ENERGY: 4001000 566.9486 1843.2754 1693.4831 102.3471 -212159.3874 17989.4344 0.0000 0.0000 34468.2035 -155495.6952 298.9261 -189963.8987 -155402.6650 298.2344 -187.9258 -154.4570 562501.9512 -2.7824 -2.7087 PRESSURE: 4002000 -106.637 -43.7275 68.7137 -43.7271 -218.196 33.5794 68.7143 33.5799 -45.8247 GPRESSURE: 4002000 -75.2993 -21.7172 -1.36032 -77.2403 -207.684 -9.2065 80.0407 72.035 21.4933 PRESSAVG: 4002000 8.3116 -7.96866 18.9282 -7.96869 0.852213 14.7991 18.9282 14.799 -3.82414 GPRESSAVG: 4002000 8.14405 -8.03208 19.26 -7.99309 0.734721 14.4262 18.6455 15.3162 -3.85963 TIMING: 4002000 CPU: 10479.3, 0.0025754/step Wall: 10479.3, 0.0025754/step, 4.29091 hours remaining, 208.160156 MB of memory in use. ENERGY: 4002000 595.4040 1794.3510 1688.7454 96.0805 -212439.2346 18326.8557 0.0000 0.0000 34391.4528 -155546.3452 298.2605 -189937.7980 -155445.7761 299.1046 -123.5527 -87.1632 562379.7692 1.7799 1.6730 PRESSURE: 4003000 75.9417 310.98 -87.4246 310.979 -190.176 24.2866 -87.426 24.2872 -17.8764 GPRESSURE: 4003000 105.827 355.78 -115.075 369.862 -134.266 170.494 -14.0983 22.0975 -3.40546 PRESSAVG: 4003000 9.03983 -3.86027 -2.73665 -3.86023 -29.1692 -13.687 -2.73665 -13.687 20.0764 GPRESSAVG: 4003000 9.23174 -3.56838 -3.03915 -3.95238 -28.9739 -13.5763 -2.94821 -14.0038 19.756 TIMING: 4003000 CPU: 10481.9, 0.00258853/step Wall: 10481.9, 0.00258853/step, 4.31207 hours remaining, 208.226562 MB of memory in use. ENERGY: 4003000 601.2693 1745.5767 1713.5389 97.3959 -212511.3526 18344.9909 0.0000 0.0000 34461.0264 -155547.5543 298.8639 -190008.5808 -155460.0781 298.7292 -44.0369 -10.6149 561620.9385 -0.0176 0.0046 PRESSURE: 4004000 -2.14188 4.56964 78.5644 4.56904 141.346 117.922 78.564 117.922 49.1997 GPRESSURE: 4004000 -22.3932 -44.9537 130.744 -59.6183 182.06 112.222 -4.4304 169.674 124.104 PRESSAVG: 4004000 18.6847 17.2232 -25.9945 17.2232 19.5204 -19.8696 -25.9945 -19.8696 -20.3699 GPRESSAVG: 4004000 18.4777 16.7566 -26.8602 17.644 19.6679 -19.8601 -25.9154 -19.6913 -20.3387 TIMING: 4004000 CPU: 10484.5, 0.0025673/step Wall: 10484.5, 0.0025673/step, 4.27598 hours remaining, 208.226562 MB of memory in use. ENERGY: 4004000 634.2673 1791.8657 1705.6888 101.4486 -212628.0054 18500.4721 0.0000 0.0000 34274.0688 -155620.1941 297.2425 -189894.2629 -155534.1818 299.2196 62.8013 94.5903 560688.7025 5.9451 5.9356 LDB: ============= START OF LOAD BALANCING ============== 10488.4 LDB: ============== END OF LOAD BALANCING =============== 10488.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10488.4 LDB: ============= START OF LOAD BALANCING ============== 10488.7 LDB: Largest compute 5839 load 0.021092 is 17.6% of average load 0.119607 LDB: Average compute 0.001341 is 1.1% of average load 0.119607 LDB: TIME 10488.7 LOAD: AVG 0.119607 MAX 0.161954 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.191 MB LDB: TIME 10488.7 LOAD: AVG 0.119607 MAX 0.161954 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.305 MB LDB: TIME 10488.7 LOAD: AVG 0.119607 MAX 0.161954 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.305 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10488.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10488.7 PRESSURE: 4005000 -96.6448 -150.617 111.592 -150.619 236.138 177.092 111.593 177.093 55.3462 GPRESSURE: 4005000 -80.3245 -154.854 65.6993 -98.6981 270.143 160.624 66.1728 146.76 105.651 PRESSAVG: 4005000 -18.4109 4.69063 5.62843 4.69065 20.2 1.92473 5.62841 1.92469 32.6841 GPRESSAVG: 4005000 -18.2186 5.23003 6.24248 4.4154 19.9104 2.19475 5.46772 1.69508 32.6135 TIMING: 4005000 CPU: 10487.1, 0.00258604/step Wall: 10487.1, 0.00258604/step, 4.30647 hours remaining, 207.406250 MB of memory in use. ENERGY: 4005000 574.9615 1738.5244 1726.4288 92.4619 -212136.4978 18126.0715 0.0000 0.0000 34686.0112 -155192.0385 300.8151 -189878.0497 -155098.9530 299.4499 64.9463 98.4898 559760.2599 11.4910 11.4351 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4005000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4005000 WRITING COORDINATES TO RESTART FILE AT STEP 4005000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4005000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4006000 27.3053 -161.286 -38.5394 -161.285 115.97 -90.1897 -38.5397 -90.1903 107.48 GPRESSURE: 4006000 30.9565 -222.667 42.1104 -206.533 168.038 -96.0654 -56.3766 -144.011 153.102 PRESSAVG: 4006000 -13.1824 14.1627 -7.94372 14.1628 15.1773 24.1942 -7.94374 24.1942 -12.7379 GPRESSAVG: 4006000 -13.4224 13.6788 -8.2341 14.7193 14.7715 23.6697 -7.77307 24.6598 -12.2384 TIMING: 4006000 CPU: 10489.7, 0.00259902/step Wall: 10489.7, 0.00259902/step, 4.32737 hours remaining, 207.664062 MB of memory in use. ENERGY: 4006000 590.4861 1775.1609 1690.3045 95.3342 -212629.3602 18633.4047 0.0000 0.0000 34751.4052 -155093.2646 301.3822 -189844.6698 -154993.4725 300.1413 83.5854 117.3656 561152.9780 -3.5810 -3.6298 PRESSURE: 4007000 118.883 100.16 -85.1692 100.162 -45.1963 -125.877 -85.1694 -125.88 376.734 GPRESSURE: 4007000 113.454 45.3694 -48.8049 79.0823 41.3338 -116.679 -64.7957 -156.505 386.713 PRESSAVG: 4007000 13.9408 -0.0835485 -16.9622 -0.083546 -68.5647 14.7786 -16.9622 14.7786 61.9537 GPRESSAVG: 4007000 14.1674 0.0233428 -16.5953 -0.465006 -68.3216 15.2843 -16.9665 14.4577 61.2906 TIMING: 4007000 CPU: 10492.2, 0.00256939/step Wall: 10492.2, 0.00256939/step, 4.27733 hours remaining, 207.664062 MB of memory in use. ENERGY: 4007000 606.8169 1800.3945 1722.3982 120.2390 -212343.6189 18237.7397 0.0000 0.0000 34432.7845 -155423.2460 298.6190 -189856.0306 -155333.7256 299.4193 150.1401 180.5004 560660.4147 2.4432 2.3788 PRESSURE: 4008000 28.4518 75.8179 194.21 75.8155 184.707 -62.2575 194.21 -62.2594 -57.7412 GPRESSURE: 4008000 105.63 77.6284 179.361 45.2554 132.745 -6.67203 135.391 -94.6663 9.38671 PRESSAVG: 4008000 -19.0758 13.1788 24.7749 13.1787 21.9412 -2.85518 24.7748 -2.85516 18.9937 GPRESSAVG: 4008000 -18.84 13.2478 24.8914 12.7288 21.7447 -2.99777 24.6959 -3.19571 19.0254 TIMING: 4008000 CPU: 10494.8, 0.00257242/step Wall: 10494.8, 0.00257242/step, 4.28164 hours remaining, 207.664062 MB of memory in use. ENERGY: 4008000 585.8380 1806.8715 1703.8420 101.0090 -212589.9004 18428.0100 0.0000 0.0000 34391.6658 -155572.6642 298.2624 -189964.3300 -155477.7566 298.6604 51.8060 82.5870 562069.5901 7.2864 7.3100 LDB: ============= START OF LOAD BALANCING ============== 10498.7 LDB: ============== END OF LOAD BALANCING =============== 10498.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10498.8 LDB: ============= START OF LOAD BALANCING ============== 10499 LDB: Largest compute 5839 load 0.022403 is 18.7% of average load 0.119632 LDB: Average compute 0.001347 is 1.1% of average load 0.119632 LDB: TIME 10499 LOAD: AVG 0.119632 MAX 0.160783 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.906 MB LDB: TIME 10499 LOAD: AVG 0.119632 MAX 0.160783 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.91 MB LDB: TIME 10499 LOAD: AVG 0.119632 MAX 0.160783 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.91 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10499 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10499 PRESSURE: 4009000 133.487 76.5741 46.3955 76.5733 11.1897 -129.311 46.3955 -129.312 8.53133 GPRESSURE: 4009000 149.58 18.8731 75.0103 139.19 86.823 -70.6049 84.2356 -125.575 8.39865 PRESSAVG: 4009000 48.8219 11.1029 36.8736 11.1029 -33.7972 15.6739 36.8736 15.6739 -2.59136 GPRESSAVG: 4009000 48.504 11.0518 36.9437 11.7093 -33.6444 15.5116 37.0345 16.0174 -2.34442 TIMING: 4009000 CPU: 10497.4, 0.00259445/step Wall: 10497.4, 0.00259445/step, 4.31759 hours remaining, 207.140625 MB of memory in use. ENERGY: 4009000 595.0092 1768.7444 1721.8722 93.9597 -212525.9823 18354.8127 0.0000 0.0000 34377.3668 -155614.2173 298.1384 -189991.5841 -155521.8999 299.0639 51.0695 81.6006 559408.1075 4.1444 4.1717 PRESSURE: 4010000 5.42109 -150.876 -32.1134 -150.877 86.0448 -94.2561 -32.1141 -94.256 233.294 GPRESSURE: 4010000 34.1665 -177.835 67.9768 -157.626 121.882 -17.4333 -47.6045 -104.731 273.657 PRESSAVG: 4010000 -8.23214 32.5404 14.215 32.5404 27.1567 18.5959 14.215 18.5959 -12.1427 GPRESSAVG: 4010000 -8.14459 32.2287 14.5761 32.6567 27.4704 18.5465 14.2812 19.0413 -12.3372 TIMING: 4010000 CPU: 10500, 0.00256561/step Wall: 10500, 0.00256561/step, 4.26889 hours remaining, 207.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4010000 613.4857 1856.6625 1690.5044 106.3973 -212922.7058 18756.8898 0.0000 0.0000 34331.1642 -155567.6019 297.7377 -189898.7661 -155475.8193 298.6025 108.2534 143.2353 563165.3518 2.2606 2.3296 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4010000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4010000 WRITING COORDINATES TO RESTART FILE AT STEP 4010000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4010000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4011000 -241.501 103.819 70.5278 103.818 -96.411 -128.801 70.5268 -128.802 -196.732 GPRESSURE: 4011000 -169.159 2.1186 92.3123 147.47 -110.717 -167.455 14.9607 0.634987 -144.991 PRESSAVG: 4011000 -5.91785 7.61822 0.0461746 7.61816 -18.2683 -4.61404 0.046209 -4.61402 11.1968 GPRESSAVG: 4011000 -5.81586 7.90882 0.378839 7.2975 -18.1457 -4.61087 -0.0434114 -4.74175 11.1467 TIMING: 4011000 CPU: 10502.6, 0.00258448/step Wall: 10502.6, 0.00258448/step, 4.29957 hours remaining, 207.851562 MB of memory in use. ENERGY: 4011000 612.0398 1796.2553 1697.9407 102.7933 -212591.4087 18129.0540 0.0000 0.0000 34390.7910 -155862.5345 298.2548 -190253.3255 -155764.5186 298.5964 -178.2147 -141.6223 561453.6026 -4.3298 -4.2716 PRESSURE: 4012000 201.278 109.892 27.0931 109.893 26.9568 -50.8511 27.0926 -50.8509 76.2624 GPRESSURE: 4012000 157.65 142.1 13.2283 90.9187 73.5015 -61.4666 -69.4192 -19.9683 172.027 PRESSAVG: 4012000 10.7858 22.535 -18.7592 22.535 -27.8538 11.8684 -18.7592 11.8684 19.2288 GPRESSAVG: 4012000 10.814 22.7848 -18.9502 22.4649 -27.9414 12.0028 -18.3669 11.5837 19.3922 TIMING: 4012000 CPU: 10505.1, 0.00256806/step Wall: 10505.1, 0.00256806/step, 4.27154 hours remaining, 207.851562 MB of memory in use. ENERGY: 4012000 598.4228 1812.8044 1711.4830 105.7769 -212584.3842 18573.6902 0.0000 0.0000 34304.9474 -155477.2593 297.5103 -189782.2067 -155384.7124 298.3331 101.4992 134.3929 561608.3288 0.7203 0.7549 LDB: ============= START OF LOAD BALANCING ============== 10509.1 LDB: ============== END OF LOAD BALANCING =============== 10509.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10509.1 LDB: ============= START OF LOAD BALANCING ============== 10509.3 LDB: Largest compute 5839 load 0.022389 is 18.7% of average load 0.119683 LDB: Average compute 0.001346 is 1.1% of average load 0.119683 LDB: TIME 10509.3 LOAD: AVG 0.119683 MAX 0.162088 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.223 MB LDB: TIME 10509.3 LOAD: AVG 0.119683 MAX 0.162088 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.242 MB LDB: TIME 10509.3 LOAD: AVG 0.119683 MAX 0.162088 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.242 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10509.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10509.3 PRESSURE: 4013000 114.066 -156.058 27.7398 -156.057 -4.77012 -25.5091 27.7392 -25.509 -9.35494 GPRESSURE: 4013000 135.407 -189.211 -34.1283 -65.9201 16.7714 71.5522 115.416 32.4163 45.3473 PRESSAVG: 4013000 -2.10568 -5.02926 4.88575 -5.02924 -18.7985 0.102722 4.88575 0.102756 23.1533 GPRESSAVG: 4013000 -2.05496 -4.99224 4.75088 -4.54158 -18.8995 0.528807 4.56078 0.0949847 22.992 TIMING: 4013000 CPU: 10507.7, 0.00257963/step Wall: 10507.7, 0.00257963/step, 4.29007 hours remaining, 208.937500 MB of memory in use. ENERGY: 4013000 569.2174 1781.1408 1725.2847 87.8645 -212370.3878 18253.7539 0.0000 0.0000 34458.4888 -155494.6378 298.8419 -189953.1267 -155403.9690 298.6667 33.3136 65.8418 561734.5782 0.7497 0.6792 PRESSURE: 4014000 -406.297 9.74433 -90.3947 9.74442 -233.259 72.2547 -90.395 72.2533 -147.563 GPRESSURE: 4014000 -389.447 12.9365 -50.0463 34.6372 -234.407 116.482 -112.209 95.9205 -76.6848 PRESSAVG: 4014000 -22.7 -12.2939 3.55456 -12.2939 18.3151 -4.64732 3.55458 -4.64727 17.7269 GPRESSAVG: 4014000 -22.8549 -12.6638 3.74647 -12.3627 18.4635 -4.89232 3.88278 -4.29375 17.7281 TIMING: 4014000 CPU: 10510.3, 0.00257773/step Wall: 10510.3, 0.00257773/step, 4.2862 hours remaining, 209.078125 MB of memory in use. ENERGY: 4014000 618.7007 1802.8774 1723.4107 104.8383 -212100.2902 17888.8250 0.0000 0.0000 34481.9588 -155479.6793 299.0454 -189961.6380 -155388.9476 298.8605 -262.3732 -233.5129 562352.5849 4.4474 4.4456 PRESSURE: 4015000 204.031 148.816 -55.2336 148.816 -126.792 -61.5564 -55.2343 -61.5568 159.511 GPRESSURE: 4015000 199.718 153.807 -66.4878 155.08 -46.2024 19.45 2.42191 -103.269 172.01 PRESSAVG: 4015000 13.8209 -1.40639 34.0251 -1.40643 -18.8147 -2.93218 34.0251 -2.93219 10.9953 GPRESSAVG: 4015000 13.8275 -0.734499 34.0502 -2.18713 -18.9955 -2.88824 33.7227 -3.04624 11.0714 TIMING: 4015000 CPU: 10512.9, 0.00258037/step Wall: 10512.9, 0.00258037/step, 4.28987 hours remaining, 209.078125 MB of memory in use. ENERGY: 4015000 612.9309 1796.7834 1732.7263 107.3371 -212249.5147 18325.5911 0.0000 0.0000 34558.0655 -155116.0803 299.7055 -189674.1458 -155021.1467 299.4654 78.9165 108.5084 562066.5919 2.0005 1.9678 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4015000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4015000 WRITING COORDINATES TO RESTART FILE AT STEP 4015000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4015000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4016000 355.48 32.0739 -14.5324 32.0737 -37.394 145.99 -14.5334 145.989 -33.2084 GPRESSURE: 4016000 364.746 29.2972 -8.51698 10.0298 49.3324 163.188 75.2055 147 -26.2777 PRESSAVG: 4016000 13.851 24.0123 29.7955 24.0123 6.03108 13.4342 29.7956 13.4341 -15.8964 GPRESSAVG: 4016000 14.2 23.6109 30.0983 24.6195 5.87228 13.2327 29.7747 13.3509 -15.8733 TIMING: 4016000 CPU: 10515.5, 0.00264292/step Wall: 10515.5, 0.00264292/step, 4.39311 hours remaining, 209.203125 MB of memory in use. ENERGY: 4016000 563.1015 1773.4994 1721.2756 111.9241 -212263.8638 18416.8968 0.0000 0.0000 34243.3617 -155433.8046 296.9762 -189677.1663 -155342.0865 299.7666 94.9593 129.2669 562383.4418 1.3286 1.3997 LDB: ============= START OF LOAD BALANCING ============== 10519.4 LDB: ============== END OF LOAD BALANCING =============== 10519.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10519.4 LDB: ============= START OF LOAD BALANCING ============== 10519.7 LDB: Largest compute 5839 load 0.022821 is 19.1% of average load 0.119572 LDB: Average compute 0.001347 is 1.1% of average load 0.119572 LDB: TIME 10519.7 LOAD: AVG 0.119572 MAX 0.160217 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.652 MB LDB: TIME 10519.7 LOAD: AVG 0.119572 MAX 0.160217 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.797 MB LDB: TIME 10519.7 LOAD: AVG 0.119572 MAX 0.160217 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.797 MB LDB: ============== END OF LOAD BALANCING =============== 10519.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10519.7 PRESSURE: 4017000 0.847686 -105.282 53.338 -105.282 -23.1589 121.381 53.3371 121.38 -46.8627 GPRESSURE: 4017000 43.7807 -137.366 75.2043 -36.6824 49.2665 77.0401 18.7382 193.67 -53.8478 PRESSAVG: 4017000 -19.0388 38.4497 12.727 38.4498 18.6735 11.4485 12.7269 11.4484 4.65658 GPRESSAVG: 4017000 -19.1349 38.611 11.9195 38.3158 18.9358 11.5581 13.3704 11.7661 4.44849 TIMING: 4017000 CPU: 10518.1, 0.00257913/step Wall: 10518.1, 0.00257913/step, 4.28638 hours remaining, 208.015625 MB of memory in use. ENERGY: 4017000 608.9312 1856.7009 1697.4426 98.2015 -212514.3918 18153.2273 0.0000 0.0000 34433.7563 -155666.1320 298.6274 -190099.8882 -155576.0605 298.8647 -23.0580 13.0665 560587.9694 1.4304 1.4165 PRESSURE: 4018000 -8.18431 -40.1416 149.363 -40.1411 -25.9255 -105.511 149.364 -105.512 251.741 GPRESSURE: 4018000 65.1272 -33.3 181.917 -86.8958 -15.1587 -160.183 124.36 -5.30665 269.933 PRESSAVG: 4018000 -4.29022 -6.66194 27.9729 -6.66194 26.667 14.5851 27.9729 14.5851 -15.3814 GPRESSAVG: 4018000 -4.18936 -6.94926 28.562 -6.89734 26.6899 14.7691 26.9912 14.293 -15.3048 TIMING: 4018000 CPU: 10520.7, 0.00257717/step Wall: 10520.7, 0.00257717/step, 4.28241 hours remaining, 208.230469 MB of memory in use. ENERGY: 4018000 564.0392 1812.0098 1683.1322 103.8344 -212802.7570 18508.7388 0.0000 0.0000 34495.3902 -155635.6124 299.1619 -190131.0026 -155541.3306 298.6186 72.5437 106.6338 560233.7583 2.3318 2.3986 PRESSURE: 4019000 60.9944 65.4632 14.1606 65.4638 -21.6122 -0.10016 14.1615 -0.0985276 -16.0828 GPRESSURE: 4019000 129.354 27.992 40.6266 169.164 -48.9952 -44.1304 -72.4115 27.2468 44.7867 PRESSAVG: 4019000 16.9649 21.0664 9.38177 21.0664 6.1299 25.0756 9.3818 25.0756 -15.6827 GPRESSAVG: 4019000 17.0518 21.4709 9.16361 20.7282 6.22951 25.1611 10.0877 24.9046 -15.8372 TIMING: 4019000 CPU: 10523.2, 0.00256908/step Wall: 10523.2, 0.00256908/step, 4.26824 hours remaining, 208.230469 MB of memory in use. ENERGY: 4019000 625.4377 1772.4904 1705.8528 109.4239 -213002.1753 18487.4334 0.0000 0.0000 34521.3021 -155780.2352 299.3866 -190301.5372 -155691.9177 298.0334 7.7665 41.7151 561852.8446 2.4707 2.4814 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4020000 WRITING COORDINATES TO RESTART FILE AT STEP 4020000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4020000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4020000 -191.611 88.4717 -69.8444 88.4718 192.462 3.19538 -69.8448 3.19442 -103.235 GPRESSURE: 4020000 -187.43 245.363 -83.4873 -6.78789 189.852 95.9793 -59.8308 -15.4845 3.09192 PRESSAVG: 4020000 15.5635 -23.4211 8.4967 -23.4212 14.1134 -1.94595 8.49668 -1.94593 -11.3092 GPRESSAVG: 4020000 15.6738 -23.39 8.43992 -23.3849 13.6272 -1.86233 8.14504 -1.79963 -11.0418 TIMING: 4020000 CPU: 10525.9, 0.00261659/step Wall: 10525.9, 0.00261659/step, 4.34645 hours remaining, 208.230469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4020000 637.7840 1811.9315 1735.5298 98.7090 -212656.5093 18383.2146 0.0000 0.0000 34430.9910 -155558.3495 298.6034 -189989.3404 -155466.8409 298.3177 -34.1280 1.8380 561331.1355 6.1226 6.0864 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4020000 LDB: ============= START OF LOAD BALANCING ============== 10529.8 LDB: ============== END OF LOAD BALANCING =============== 10529.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10529.8 LDB: ============= START OF LOAD BALANCING ============== 10530 LDB: Largest compute 5839 load 0.023650 is 19.8% of average load 0.119624 LDB: Average compute 0.001344 is 1.1% of average load 0.119624 LDB: TIME 10530 LOAD: AVG 0.119624 MAX 0.161797 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.504 MB LDB: TIME 10530 LOAD: AVG 0.119624 MAX 0.161797 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.512 MB LDB: TIME 10530 LOAD: AVG 0.119624 MAX 0.161797 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.512 MB LDB: ============== END OF LOAD BALANCING =============== 10530.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10530.1 PRESSURE: 4021000 -43.0368 74.771 -178.393 74.7713 -10.5983 0.182695 -178.393 0.182873 -127.894 GPRESSURE: 4021000 33.0985 82.1947 -132.656 23.3477 30.2742 43.6125 -160.208 72.7682 -127.644 PRESSAVG: 4021000 -30.4979 20.5844 -10.0599 20.5844 15.9114 5.79408 -10.0599 5.79412 12.478 GPRESSAVG: 4021000 -30.659 20.4113 -9.39428 20.7057 16.2093 5.20155 -10.0324 6.05598 12.4931 TIMING: 4021000 CPU: 10528.4, 0.00258539/step Wall: 10528.4, 0.00258539/step, 4.2939 hours remaining, 206.542969 MB of memory in use. ENERGY: 4021000 610.5708 1794.1661 1733.5175 95.4589 -212040.2602 18120.4040 0.0000 0.0000 34459.8759 -155226.2670 298.8539 -189686.1428 -155133.3661 298.9278 -60.5097 -21.4236 561329.2323 -0.7028 -0.6522 PRESSURE: 4022000 -260.263 56.8435 -99.5678 56.8443 -202.372 -17.7166 -99.5674 -17.7167 -229.224 GPRESSURE: 4022000 -236.937 50.5574 -47.0516 29.8043 -131.831 -10.2977 -108.037 -9.74706 -225.551 PRESSAVG: 4022000 3.36525 -5.85415 -9.08841 -5.85414 -26.3852 40.5511 -9.08837 40.5511 20.8327 GPRESSAVG: 4022000 3.62871 -6.08758 -9.68985 -5.42683 -26.2046 40.6857 -9.41166 40.3587 20.3969 TIMING: 4022000 CPU: 10531, 0.00256957/step Wall: 10531, 0.00256957/step, 4.26691 hours remaining, 206.746094 MB of memory in use. ENERGY: 4022000 585.5840 1781.0251 1692.4561 94.5040 -211931.5176 17886.6346 0.0000 0.0000 34468.3087 -155423.0051 298.9270 -189891.3137 -155329.0356 298.6971 -230.6196 -198.1064 562648.2476 -0.7291 -0.7263 PRESSURE: 4023000 300.637 -44.4824 60.0842 -44.4823 294.491 232.069 60.0854 232.069 49.3236 GPRESSURE: 4023000 371.362 -113.676 36.2428 -11.2384 290.294 198.628 -25.4404 235.895 66.5678 PRESSAVG: 4023000 24.5207 -35.8754 13.4898 -35.8753 0.83273 9.25527 13.4898 9.25527 -38.0777 GPRESSAVG: 4023000 24.5691 -35.5761 13.6164 -36.2978 0.573186 8.94288 13.5629 9.18892 -38.1097 TIMING: 4023000 CPU: 10533.6, 0.00256047/step Wall: 10533.6, 0.00256047/step, 4.25109 hours remaining, 206.746094 MB of memory in use. ENERGY: 4023000 566.2698 1766.0967 1700.2805 107.4613 -212143.7603 18358.2222 0.0000 0.0000 34674.6288 -154970.8009 300.7164 -189645.4297 -154876.4854 299.7463 214.8170 242.7412 560687.5452 -4.2414 -4.3225 PRESSURE: 4024000 118.693 71.1073 -13.6486 71.1073 -23.7074 217.024 -13.6484 217.027 165.565 GPRESSURE: 4024000 158.352 -15.2814 31.1505 64.3729 -40.6924 219.802 -7.38138 272.075 240.75 PRESSAVG: 4024000 -10.11 -15.6088 2.97567 -15.6088 14.4307 5.74088 2.97564 5.74089 -11.1261 GPRESSAVG: 4024000 -10.4471 -16.3393 3.24866 -15.3038 14.3785 5.57355 2.69149 6.05182 -10.8391 TIMING: 4024000 CPU: 10536.1, 0.00256578/step Wall: 10536.1, 0.00256578/step, 4.25919 hours remaining, 206.746094 MB of memory in use. ENERGY: 4024000 585.6228 1738.9028 1700.2480 104.4918 -212353.3137 18330.9663 0.0000 0.0000 34651.2610 -155241.8210 300.5137 -189893.0820 -155146.6311 300.2679 86.8503 119.4699 561611.1911 -2.2685 -2.3026 LDB: ============= START OF LOAD BALANCING ============== 10540.1 LDB: ============== END OF LOAD BALANCING =============== 10540.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10540.1 LDB: ============= START OF LOAD BALANCING ============== 10540.3 LDB: Largest compute 5838 load 0.022249 is 18.6% of average load 0.119640 LDB: Average compute 0.001343 is 1.1% of average load 0.119640 LDB: TIME 10540.3 LOAD: AVG 0.11964 MAX 0.16374 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.297 MB LDB: TIME 10540.3 LOAD: AVG 0.11964 MAX 0.16374 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.5 MB LDB: TIME 10540.3 LOAD: AVG 0.11964 MAX 0.16374 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.5 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10540.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10540.3 PRESSURE: 4025000 -8.30373 -167.791 -96.8192 -167.79 -283.953 -165.991 -96.8191 -165.993 185.253 GPRESSURE: 4025000 4.43783 -168.765 -204.756 -120.208 -171.912 -185.389 27.4817 -250.833 170.928 PRESSAVG: 4025000 23.6713 1.06235 11.0838 1.06235 -18.8029 33.599 11.0837 33.599 10.7866 GPRESSAVG: 4025000 24.0262 1.41621 11.466 0.66395 -18.4877 34.1245 11.0377 33.1126 10.3662 TIMING: 4025000 CPU: 10538.7, 0.00258812/step Wall: 10538.7, 0.00258812/step, 4.29556 hours remaining, 209.101562 MB of memory in use. ENERGY: 4025000 620.7806 1748.0095 1686.0049 96.3961 -211700.6743 18220.3242 0.0000 0.0000 34587.3752 -154741.7837 299.9597 -189329.1589 -154647.8369 300.1352 -35.6681 1.1512 562151.9194 5.2183 5.3016 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4025000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4025000 WRITING COORDINATES TO RESTART FILE AT STEP 4025000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4025000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4026000 35.6629 82.4336 31.3073 82.434 18.5357 21.7628 31.3089 21.7635 139.061 GPRESSURE: 4026000 72.3851 54.83 52.9031 123.72 33.8258 -54.5703 116.698 24.0717 180.551 PRESSAVG: 4026000 -55.6298 29.092 26.8599 29.092 52.4983 2.01763 26.8599 2.0176 -2.68494 GPRESSAVG: 4026000 -55.5636 28.8979 26.2733 29.2275 52.0277 1.61026 27.1013 2.64246 -2.14103 TIMING: 4026000 CPU: 10544.5, 0.00572937/step Wall: 10544.5, 0.00572937/step, 9.50758 hours remaining, 209.574219 MB of memory in use. ENERGY: 4026000 628.6505 1796.8515 1732.0765 103.6499 -212139.5113 18361.2094 0.0000 0.0000 34548.1882 -154968.8853 299.6198 -189517.0735 -154880.0073 300.4711 64.4198 95.5872 561519.8463 -1.9388 -1.8923 PRESSURE: 4027000 -181.049 -29.1339 113.936 -29.1333 113.183 -81.6014 113.936 -81.6009 108.23 GPRESSURE: 4027000 -163.159 99.9651 81.3759 -71.6936 180.311 -39.166 143.564 -48.0093 117.646 PRESSAVG: 4027000 -58.0199 -3.17383 1.6603 -3.1738 56.6324 -20.0877 1.6603 -20.0877 8.27053 GPRESSAVG: 4027000 -58.322 -3.00308 1.97888 -2.59903 56.9319 -20.0695 1.35141 -20.2733 8.1187 TIMING: 4027000 CPU: 10547, 0.00257107/step Wall: 10547, 0.00257107/step, 4.26584 hours remaining, 209.574219 MB of memory in use. ENERGY: 4027000 603.7710 1788.2126 1731.1369 95.1513 -212380.0784 18368.3682 0.0000 0.0000 34515.7980 -155277.6405 299.3389 -189793.4385 -155187.4406 299.7042 13.4544 44.9325 562490.1401 2.2944 2.2429 PRESSURE: 4028000 -236.767 58.0856 -7.03324 58.0847 -56.2277 148.41 -7.0336 148.411 169.519 GPRESSURE: 4028000 -228.883 113.463 51.1317 19.1427 34.0016 92.4443 23.1004 119.508 172.645 PRESSAVG: 4028000 -2.00512 7.02402 -3.27902 7.024 0.622276 17.6569 -3.27901 17.6569 -10.8824 GPRESSAVG: 4028000 -2.03994 7.16415 -3.88474 7.00528 0.675546 18.2152 -2.71269 17.2511 -10.9737 TIMING: 4028000 CPU: 10549.6, 0.00256689/step Wall: 10549.6, 0.00256689/step, 4.25819 hours remaining, 209.574219 MB of memory in use. ENERGY: 4028000 568.5856 1781.9219 1700.7498 104.8989 -212050.4001 18083.0436 0.0000 0.0000 34469.6001 -155341.6002 298.9382 -189811.2003 -155245.1398 299.3712 -41.1587 -7.4120 561749.5337 -4.0884 -4.1127 LDB: ============= START OF LOAD BALANCING ============== 10553.5 LDB: ============== END OF LOAD BALANCING =============== 10553.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10553.5 LDB: ============= START OF LOAD BALANCING ============== 10553.8 LDB: Largest compute 5839 load 0.021863 is 18.3% of average load 0.119678 LDB: Average compute 0.001344 is 1.1% of average load 0.119678 LDB: TIME 10553.8 LOAD: AVG 0.119678 MAX 0.166426 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.766 MB LDB: TIME 10553.8 LOAD: AVG 0.119678 MAX 0.166426 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.77 MB LDB: TIME 10553.8 LOAD: AVG 0.119678 MAX 0.166426 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.77 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10553.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10553.8 PRESSURE: 4029000 284.227 -65.9031 55.9043 -65.9026 75.7375 -75.1823 55.9047 -75.1828 -185.736 GPRESSURE: 4029000 319.829 -84.3284 -20.171 -72.5959 99.6699 -96.5611 -8.05668 -56.5063 -131.936 PRESSAVG: 4029000 -21.9288 -33.5963 -13.5747 -33.5963 20.1667 -10.6209 -13.5747 -10.6209 -10.5435 GPRESSAVG: 4029000 -21.9327 -33.7322 -13.5988 -33.7237 20.3752 -11.3384 -13.9347 -10.613 -10.5019 TIMING: 4029000 CPU: 10552.2, 0.00258529/step Wall: 10552.2, 0.00258529/step, 4.28799 hours remaining, 207.718750 MB of memory in use. ENERGY: 4029000 578.7079 1749.7031 1719.5244 110.5214 -212301.2531 18297.8893 0.0000 0.0000 34368.3815 -155476.5255 298.0604 -189844.9069 -155382.9269 298.6588 58.0764 95.8542 561314.8864 -4.1019 -4.0198 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4030000 WRITING COORDINATES TO RESTART FILE AT STEP 4030000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4030000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4030000 -20.1395 7.22181 -70.5369 7.22267 11.8578 141.642 -70.5374 141.643 -163.689 GPRESSURE: 4030000 15.0725 -27.2008 -74.3058 47.0469 35.3086 152.806 -94.7674 107.278 -114.728 PRESSAVG: 4030000 0.396832 12.8727 -31.0289 12.8727 -8.30672 -3.44204 -31.0289 -3.44211 18.2662 GPRESSAVG: 4030000 0.453755 13.2001 -31.4606 12.6336 -8.46532 -3.06674 -31.013 -3.5475 18.4689 TIMING: 4030000 CPU: 10554.8, 0.00265559/step Wall: 10554.8, 0.00265559/step, 4.40385 hours remaining, 207.921875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4030000 607.9197 1836.4172 1721.6518 90.1282 -211975.1064 18018.1877 0.0000 0.0000 34278.6985 -155422.1033 297.2826 -189700.8018 -155337.6630 298.5664 -57.3235 -21.4490 561723.0992 3.4521 3.4858 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4030000 PRESSURE: 4031000 -179.215 179.849 -7.79369 179.848 -139.538 6.54227 -7.79391 6.54177 -77.0596 GPRESSURE: 4031000 -151.246 177.908 -170.354 190.636 -105.887 -7.28669 75.473 29.0208 -39.7172 PRESSAVG: 4031000 18.7643 15.1571 2.30381 15.1571 -5.80552 -17.599 2.30377 -17.599 -6.06032 GPRESSAVG: 4031000 18.791 14.8966 2.70923 15.227 -5.70647 -17.7689 2.14205 -16.9641 -6.27278 TIMING: 4031000 CPU: 10557.4, 0.00257218/step Wall: 10557.4, 0.00257218/step, 4.26482 hours remaining, 207.988281 MB of memory in use. ENERGY: 4031000 618.4513 1813.3021 1704.3881 106.6884 -211973.0209 18094.6851 0.0000 0.0000 34456.8040 -155178.7019 298.8273 -189635.5059 -155081.2130 299.2419 -131.9374 -98.9499 562640.5392 2.2995 2.2706 PRESSURE: 4032000 102.104 -179.3 -1.77862 -179.3 -343.828 96.2809 -1.77831 96.2807 -180.173 GPRESSURE: 4032000 117.034 -237.577 -49.5806 -91.0701 -247.3 141.09 -7.79757 66.0471 -196.894 PRESSAVG: 4032000 33.0424 13.0437 0.921483 13.0437 -11.4079 -25.1359 0.921495 -25.1359 -17.6734 GPRESSAVG: 4032000 33.2341 13.0693 1.12037 13.1323 -11.4872 -25.11 1.04112 -26.0039 -17.8425 TIMING: 4032000 CPU: 10560, 0.00256782/step Wall: 10560, 0.00256782/step, 4.25688 hours remaining, 207.988281 MB of memory in use. ENERGY: 4032000 596.0222 1864.4581 1702.3826 88.0257 -212076.4236 17949.3170 0.0000 0.0000 34655.7931 -155220.4249 300.5530 -189876.2180 -155129.9509 299.8970 -140.6322 -109.0531 562418.6074 1.3203 1.3015 LDB: ============= START OF LOAD BALANCING ============== 10563.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 10563.9 LDB: =============== DONE WITH MIGRATION ================ 10563.9 LDB: ============= START OF LOAD BALANCING ============== 10564.2 LDB: Largest compute 5839 load 0.021580 is 18.0% of average load 0.119578 LDB: Average compute 0.001348 is 1.1% of average load 0.119578 LDB: TIME 10564.2 LOAD: AVG 0.119578 MAX 0.161228 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.676 MB LDB: TIME 10564.2 LOAD: AVG 0.119578 MAX 0.161228 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.676 MB LDB: TIME 10564.2 LOAD: AVG 0.119578 MAX 0.161228 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.676 MB LDB: ============== END OF LOAD BALANCING =============== 10564.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10564.2 PRESSURE: 4033000 61.1782 -80.6814 80.1229 -80.6821 140.388 87.3274 80.1243 87.3273 275.748 GPRESSURE: 4033000 142.825 -69.4527 22.9227 -52.2657 179.197 118.722 161.156 30.9472 250.031 PRESSAVG: 4033000 9.41985 -12.679 -10.6522 -12.679 20.2368 4.55862 -10.6522 4.55864 -18.7906 GPRESSAVG: 4033000 9.49184 -12.887 -10.719 -12.7097 20.331 4.80541 -10.3661 5.0195 -18.8595 TIMING: 4033000 CPU: 10562.6, 0.00258289/step Wall: 10562.6, 0.00258289/step, 4.28114 hours remaining, 206.691406 MB of memory in use. ENERGY: 4033000 582.9105 1784.5618 1722.3970 113.0409 -212943.7225 18742.6605 0.0000 0.0000 34539.8434 -155458.3085 299.5474 -189998.1518 -155359.1848 299.7087 159.1050 190.6843 562223.7347 3.6220 3.6545 PRESSURE: 4034000 102.45 -97.3744 -16.6579 -97.3744 -40.7163 63.5016 -16.6598 63.5033 -174.667 GPRESSURE: 4034000 165.278 -18.3928 27.9878 -32.1019 35.4584 28.019 40.2674 -24.0896 -208.298 PRESSAVG: 4034000 -22.8367 -14.6056 -8.21802 -14.6055 20.0321 -22.7968 -8.21795 -22.7967 12.9516 GPRESSAVG: 4034000 -22.9523 -14.4182 -7.92989 -14.9467 19.9676 -22.8881 -8.80031 -23.1326 13.0703 TIMING: 4034000 CPU: 10565.1, 0.00256599/step Wall: 10565.1, 0.00256599/step, 4.25241 hours remaining, 206.894531 MB of memory in use. ENERGY: 4034000 585.5911 1781.9617 1722.9790 107.9044 -212424.8987 18068.7702 0.0000 0.0000 34551.2157 -155606.4766 299.6461 -190157.6924 -155519.5232 299.1743 -37.6445 -2.5204 560769.1443 3.3824 3.3619 PRESSURE: 4035000 -169.864 106.338 148.887 106.338 -69.5151 -44.9396 148.887 -44.9382 -255.995 GPRESSURE: 4035000 -174.482 131.645 82.5638 179.487 -54.7932 -39.9696 177.793 -3.93386 -170.842 PRESSAVG: 4035000 15.4828 -8.51227 15.7452 -8.51225 19.4593 26.0506 15.7452 26.0506 -29.9344 GPRESSAVG: 4035000 15.8159 -8.83594 15.2757 -8.22005 19.0882 25.045 16.1226 26.4498 -29.8989 TIMING: 4035000 CPU: 10567.7, 0.00256417/step Wall: 10567.7, 0.00256417/step, 4.24869 hours remaining, 207.097656 MB of memory in use. ENERGY: 4035000 620.5705 1775.2425 1729.5541 88.3723 -212480.6857 18029.2045 0.0000 0.0000 34616.0556 -155621.6863 300.2084 -190237.7419 -155525.4139 299.0537 -165.1249 -133.3724 561971.0543 1.6693 1.6684 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4035000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4035000 WRITING COORDINATES TO RESTART FILE AT STEP 4035000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4035000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4036000 87.6454 -139.278 51.3633 -139.279 98.5429 158.787 51.3626 158.786 102.608 GPRESSURE: 4036000 97.5462 -136.84 35.7498 -39.4676 164.952 115.613 104.136 105.7 137.098 PRESSAVG: 4036000 15.0619 8.61926 10.1052 8.61924 21.8511 22.601 10.1052 22.6011 -33.9279 GPRESSAVG: 4036000 15.0309 8.42463 10.4133 8.58869 22.0961 23.2341 9.64287 22.1437 -34.0869 TIMING: 4036000 CPU: 10570.3, 0.00260959/step Wall: 10570.3, 0.00260959/step, 4.32322 hours remaining, 207.097656 MB of memory in use. ENERGY: 4036000 633.8042 1807.7482 1717.2054 95.0349 -212499.6286 18580.5193 0.0000 0.0000 34347.7891 -155317.5275 297.8818 -189665.3166 -155227.0688 299.1168 96.2655 133.1988 561878.3649 0.9950 1.0134 LDB: ============= START OF LOAD BALANCING ============== 10574.2 LDB: ============== END OF LOAD BALANCING =============== 10574.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10574.2 LDB: ============= START OF LOAD BALANCING ============== 10574.5 LDB: Largest compute 5839 load 0.021238 is 17.7% of average load 0.119677 LDB: Average compute 0.001338 is 1.1% of average load 0.119677 LDB: TIME 10574.5 LOAD: AVG 0.119677 MAX 0.160549 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.559 MB LDB: TIME 10574.5 LOAD: AVG 0.119677 MAX 0.160549 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.559 MB LDB: TIME 10574.5 LOAD: AVG 0.119677 MAX 0.160549 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.559 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10574.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10574.5 PRESSURE: 4037000 -272.552 44.8293 58.4974 44.828 -39.4031 -141.989 58.4986 -141.989 178.292 GPRESSURE: 4037000 -263.066 86.9906 -11.8885 31.3886 20.7992 -132.99 117.363 -150.733 212.678 PRESSAVG: 4037000 63.0184 -2.47007 -2.95198 -2.47005 -18.5007 -10.3143 -2.95199 -10.3144 -40.248 GPRESSAVG: 4037000 62.7466 -2.045 -3.39123 -2.9351 -18.5465 -10.53 -2.70501 -10.2443 -40.0287 TIMING: 4037000 CPU: 10572.9, 0.0025852/step Wall: 10572.9, 0.0025852/step, 4.28209 hours remaining, 207.824219 MB of memory in use. ENERGY: 4037000 612.4716 1749.1353 1710.1710 100.8446 -212282.0350 17972.7918 0.0000 0.0000 34612.1517 -155524.4691 300.1745 -190136.6208 -155426.3424 299.2172 -44.5545 -9.8630 561468.7300 1.4232 1.3905 PRESSURE: 4038000 -163.022 31.8287 -141.162 31.8285 72.6892 -166.546 -141.162 -166.547 -99.8478 GPRESSURE: 4038000 -128.935 142.739 -89.44 -123.116 87.2433 -189.837 -136.335 -24.7719 -62.0026 PRESSAVG: 4038000 -1.16419 -5.40128 -9.77001 -5.40131 34.6973 4.71437 -9.76996 4.71437 -42.0408 GPRESSAVG: 4038000 -1.20345 -5.82087 -9.60652 -4.90071 34.7363 4.79182 -9.94638 4.53155 -42.1079 TIMING: 4038000 CPU: 10575.5, 0.0025753/step Wall: 10575.5, 0.0025753/step, 4.26499 hours remaining, 207.824219 MB of memory in use. ENERGY: 4038000 605.4606 1773.8291 1740.9146 94.3946 -212339.9523 18237.7468 0.0000 0.0000 34281.8517 -155605.7547 297.3100 -189887.6065 -155505.2952 298.8904 -63.3937 -34.5649 560747.1116 -2.8359 -2.8583 PRESSURE: 4039000 173.303 74.9126 120.405 74.9125 86.8661 137.174 120.405 137.174 12.3299 GPRESSURE: 4039000 226.374 50.963 49.8049 26.2193 61.041 89.314 172.944 143.919 83.2108 PRESSAVG: 4039000 -2.52719 10.7146 -28.7915 10.7146 34.0465 28.5311 -28.7915 28.5311 -45.5434 GPRESSAVG: 4039000 -2.28906 10.9513 -28.2931 10.2916 34.0167 28.2809 -28.7825 28.3302 -45.8147 TIMING: 4039000 CPU: 10578, 0.00257203/step Wall: 10578, 0.00257203/step, 4.25885 hours remaining, 208.085938 MB of memory in use. ENERGY: 4039000 606.0456 1797.8367 1701.2810 95.8449 -212783.3712 18448.9189 0.0000 0.0000 34502.3855 -155631.0586 299.2226 -190133.4441 -155541.3463 298.3422 90.8331 123.5418 560848.7361 -4.6747 -4.6957 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4040000 WRITING COORDINATES TO RESTART FILE AT STEP 4040000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4040000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4040000 32.5704 70.6983 58.2168 70.6987 -58.261 -25.5452 58.2178 -25.5457 -257.862 GPRESSURE: 4040000 29.933 -27.8242 36.8128 40.5643 -30.9946 -47.6188 23.2625 -34.137 -175.077 PRESSAVG: 4040000 -20.2979 31.1305 8.02715 31.1305 14.0128 0.388698 8.02717 0.388692 9.6665 GPRESSAVG: 4040000 -20.4233 31.0717 7.80375 30.9633 14.0492 0.331914 7.82079 0.27702 9.62614 TIMING: 4040000 CPU: 10580.6, 0.00258007/step Wall: 10580.6, 0.00258007/step, 4.27145 hours remaining, 208.304688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4040000 577.1253 1808.0098 1752.2210 96.9479 -212561.3201 18214.4235 0.0000 0.0000 34522.4906 -155590.1018 299.3969 -190112.5925 -155494.7099 298.5498 -94.5174 -58.7128 561265.1455 1.1271 1.0840 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4040000 LDB: ============= START OF LOAD BALANCING ============== 10584.5 LDB: ============== END OF LOAD BALANCING =============== 10584.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10584.5 LDB: ============= START OF LOAD BALANCING ============== 10584.8 LDB: Largest compute 5839 load 0.021626 is 18.1% of average load 0.119605 LDB: Average compute 0.001342 is 1.1% of average load 0.119605 LDB: TIME 10584.8 LOAD: AVG 0.119605 MAX 0.16152 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.703 MB LDB: TIME 10584.8 LOAD: AVG 0.119605 MAX 0.16152 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.703 MB LDB: TIME 10584.8 LOAD: AVG 0.119605 MAX 0.16152 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.703 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10584.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10584.8 PRESSURE: 4041000 359.803 7.85534 -130.331 7.85634 296.284 -90.6794 -130.331 -90.6798 205.531 GPRESSURE: 4041000 423.243 54.1446 -96.9369 -2.64568 351.205 -57.8715 -104.415 -129.22 191.884 PRESSAVG: 4041000 -13.3795 0.733843 22.6658 0.73382 10.5792 -8.6304 22.6658 -8.63037 14.5728 GPRESSAVG: 4041000 -13.1741 0.991099 23.016 0.69537 10.403 -8.60103 22.6335 -8.06161 14.6505 TIMING: 4041000 CPU: 10583.2, 0.00259251/step Wall: 10583.2, 0.00259251/step, 4.29132 hours remaining, 209.187500 MB of memory in use. ENERGY: 4041000 588.6414 1768.4442 1706.8879 108.9262 -212791.7513 18628.6584 0.0000 0.0000 34381.1894 -155609.0037 298.1715 -189990.1932 -155524.6834 298.5869 287.2061 322.1106 561567.2128 3.9242 3.9598 PRESSURE: 4042000 138.008 -201.298 -87.5374 -201.298 195.988 -37.9998 -87.5366 -38.002 -28.3486 GPRESSURE: 4042000 183.587 -228.024 -82.234 -177.826 204.248 -14.5353 -57.5846 -62.9489 15.491 PRESSAVG: 4042000 15.9036 0.153666 30.0906 0.153659 12.7272 -3.97918 30.0906 -3.97912 -22.9445 GPRESSAVG: 4042000 15.3596 0.532264 29.6641 0.473743 13.0467 -4.20293 30.2402 -4.38448 -22.7436 TIMING: 4042000 CPU: 10585.8, 0.00257489/step Wall: 10585.8, 0.00257489/step, 4.26145 hours remaining, 209.390625 MB of memory in use. ENERGY: 4042000 615.7066 1772.5210 1716.3939 102.4484 -212501.3305 18393.2899 0.0000 0.0000 34483.5664 -155417.4043 299.0594 -189900.9707 -155322.1751 298.4738 101.8824 134.4419 561952.5124 1.8955 1.8876 PRESSURE: 4043000 -66.4213 127.098 -16.2163 127.097 -33.8329 160.033 -16.2161 160.034 -105.093 GPRESSURE: 4043000 -17.636 231.391 29.7589 63.2392 9.10876 211.566 -100.66 58.4348 -86.9926 PRESSAVG: 4043000 25.8133 -37.8871 30.1931 -37.8871 8.11359 24.5691 30.1931 24.5691 -23.0574 GPRESSAVG: 4043000 26.1544 -38.0602 30.2269 -37.9864 7.78832 24.365 30.2924 24.763 -23.1365 TIMING: 4043000 CPU: 10588.3, 0.00256646/step Wall: 10588.3, 0.00256646/step, 4.24677 hours remaining, 209.460938 MB of memory in use. ENERGY: 4043000 651.6698 1814.5330 1701.2355 108.8038 -212445.2129 18377.8028 0.0000 0.0000 34490.4240 -155300.7440 299.1188 -189791.1680 -155211.2005 299.3024 -68.4492 -31.8400 562419.9534 3.6232 3.6021 PRESSURE: 4044000 29.6566 5.4661 77.38 5.46643 14.5341 36.7931 77.3795 36.7918 -263.596 GPRESSURE: 4044000 -24.251 -53.3499 77.9269 -19.9691 91.3531 55.8876 72.6457 10.46 -177.213 PRESSAVG: 4044000 -3.26125 -11.0274 -10.3685 -11.0274 30.9204 30.1735 -10.3685 30.1735 -18.3537 GPRESSAVG: 4044000 -3.27612 -11.0996 -10.6656 -10.6956 31.2029 30.7529 -10.5759 29.7763 -18.3976 TIMING: 4044000 CPU: 10590.9, 0.00257052/step Wall: 10590.9, 0.00257052/step, 4.25279 hours remaining, 209.460938 MB of memory in use. ENERGY: 4044000 605.3358 1776.6921 1718.5674 104.1061 -212391.2317 18040.2902 0.0000 0.0000 34633.6196 -155512.6205 300.3607 -190146.2401 -155425.1822 298.9655 -73.1352 -36.7037 560362.8897 3.1018 3.1764 LDB: ============= START OF LOAD BALANCING ============== 10594.8 LDB: ============== END OF LOAD BALANCING =============== 10594.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10594.8 LDB: ============= START OF LOAD BALANCING ============== 10595.1 LDB: Largest compute 5839 load 0.021329 is 17.8% of average load 0.119636 LDB: Average compute 0.001344 is 1.1% of average load 0.119636 LDB: TIME 10595.1 LOAD: AVG 0.119636 MAX 0.163328 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.504 MB LDB: TIME 10595.1 LOAD: AVG 0.119636 MAX 0.163328 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.578 MB LDB: TIME 10595.1 LOAD: AVG 0.119636 MAX 0.163328 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.578 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10595.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10595.1 PRESSURE: 4045000 -199.802 289.452 -6.98546 289.451 -160.812 -32.9225 -6.9859 -32.922 -194.039 GPRESSURE: 4045000 -145.135 390.963 38.9629 205.976 -191.339 -120.681 -109.293 35.4882 -127.148 PRESSAVG: 4045000 -8.99453 -1.66621 41.5101 -1.66623 -13.9587 2.10925 41.5101 2.10923 3.64706 GPRESSAVG: 4045000 -8.79009 -1.30766 41.6028 -2.04142 -14.005 1.69896 41.7891 2.44426 3.44409 TIMING: 4045000 CPU: 10593.5, 0.00258839/step Wall: 10593.5, 0.00258839/step, 4.28162 hours remaining, 208.488281 MB of memory in use. ENERGY: 4045000 567.7854 1745.9517 1715.2146 93.3324 -211853.0692 18026.7251 0.0000 0.0000 34497.0928 -155206.9672 299.1767 -189704.0600 -155108.1166 299.4461 -184.8842 -154.5406 562264.4773 -6.4354 -6.4503 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4045000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4045000 WRITING COORDINATES TO RESTART FILE AT STEP 4045000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4045000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4046000 -95.2516 26.5985 -27.7258 26.5978 -88.4368 -73.0276 -27.7269 -73.0278 -370.805 GPRESSURE: 4046000 -59.6458 38.3454 24.2843 22.6042 -92.4903 -130.322 -14.0092 -54.6697 -305.355 PRESSAVG: 4046000 -15.4563 -4.16163 -8.83952 -4.16165 6.89148 -25.8798 -8.8395 -25.8797 -11.1444 GPRESSAVG: 4046000 -15.5947 -4.47163 -8.62971 -3.6324 6.66736 -26.163 -8.89019 -25.7626 -10.802 TIMING: 4046000 CPU: 10596.1, 0.00264322/step Wall: 10596.1, 0.00264322/step, 4.37159 hours remaining, 208.816406 MB of memory in use. ENERGY: 4046000 616.6622 1762.0483 1718.0656 97.4193 -212183.2510 18117.9111 0.0000 0.0000 34313.6818 -155557.4627 297.5860 -189871.1445 -155465.9171 299.3061 -184.8311 -152.4969 563445.8986 -6.5697 -6.5764 PRESSURE: 4047000 60.2738 -36.0037 -64.4729 -36.0042 128.16 -33.7747 -64.4724 -33.774 134.194 GPRESSURE: 4047000 94.1961 -27.3979 -59.3117 -97.9393 173.069 -15.6801 4.43345 -23.7873 153.525 PRESSAVG: 4047000 44.7759 -12.1049 -6.52556 -12.1049 -19.8288 8.34908 -6.52556 8.34911 -9.7402 GPRESSAVG: 4047000 44.6613 -12.3041 -6.74451 -12.1725 -19.9458 8.86136 -6.1261 7.90498 -9.66511 TIMING: 4047000 CPU: 10598.7, 0.00256922/step Wall: 10598.7, 0.00256922/step, 4.24849 hours remaining, 209.222656 MB of memory in use. ENERGY: 4047000 627.5100 1772.6379 1695.1165 91.7665 -212323.1839 18474.4654 0.0000 0.0000 34560.8564 -155100.8312 299.7297 -189661.6876 -155004.6478 298.9488 107.5428 140.2632 560764.6138 5.0690 5.0168 PRESSURE: 4048000 170.519 128.586 15.9394 128.585 127.058 17.9437 15.9397 17.9429 -108.74 GPRESSURE: 4048000 232.294 107.745 -68.3676 159.879 166.369 139.562 -0.883843 -51.0198 -115.363 PRESSAVG: 4048000 12.5896 19.3829 31.9046 19.3829 -7.7212 1.70305 31.9046 1.70301 -20.061 GPRESSAVG: 4048000 12.8664 19.3998 31.8358 19.4307 -7.70021 1.40195 31.6297 2.02393 -20.1524 TIMING: 4048000 CPU: 10601.3, 0.0025587/step Wall: 10601.3, 0.0025587/step, 4.23038 hours remaining, 209.222656 MB of memory in use. ENERGY: 4048000 603.6534 1793.2148 1729.2155 107.2235 -212630.2376 18515.2457 0.0000 0.0000 34632.5603 -155249.1243 300.3515 -189881.6846 -155154.6095 299.4978 62.9459 94.4335 561935.9341 -5.0642 -4.9954 LDB: ============= START OF LOAD BALANCING ============== 10605.2 LDB: ============== END OF LOAD BALANCING =============== 10605.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10605.2 LDB: ============= START OF LOAD BALANCING ============== 10605.5 LDB: Largest compute 5839 load 0.021636 is 18.1% of average load 0.119686 LDB: Average compute 0.001344 is 1.1% of average load 0.119686 LDB: TIME 10605.5 LOAD: AVG 0.119686 MAX 0.162584 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.676 MB LDB: TIME 10605.5 LOAD: AVG 0.119686 MAX 0.162584 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.793 MB LDB: TIME 10605.5 LOAD: AVG 0.119686 MAX 0.162584 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.793 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10605.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10605.5 PRESSURE: 4049000 92.1146 148.833 -80.5842 148.834 -62.6395 39.2351 -80.5846 39.2352 -32.2731 GPRESSURE: 4049000 51.6729 160.383 -103.729 99.9064 -18.5081 107.226 -22.5324 5.87734 55.8776 PRESSAVG: 4049000 -3.98809 2.33703 -6.56575 2.33699 4.10343 1.03443 -6.56571 1.03442 -10.4814 GPRESSAVG: 4049000 -4.00508 2.54168 -6.6602 2.64754 3.93945 1.26446 -6.30776 0.948837 -10.1795 TIMING: 4049000 CPU: 10603.9, 0.00258008/step Wall: 10603.9, 0.00258008/step, 4.26501 hours remaining, 208.812500 MB of memory in use. ENERGY: 4049000 615.6464 1810.5819 1728.1154 111.3928 -212349.4789 18317.2160 0.0000 0.0000 34653.1616 -155113.3649 300.5302 -189766.5265 -155023.3729 299.8018 -0.9327 29.6808 562715.3861 -3.4554 -3.4150 PRESSURE: 4050000 -126.179 169.383 -243.007 169.382 -17.3056 -4.17427 -243.009 -4.17273 12.7329 GPRESSURE: 4050000 -42.1884 215.21 -304.897 104.447 -30.3451 15.1912 -228.476 30.6313 32.5909 PRESSAVG: 4050000 -10.0685 5.82231 -50.7274 5.8223 6.63899 -1.62467 -50.7274 -1.62464 -19.415 GPRESSAVG: 4050000 -9.88863 5.53782 -50.1177 5.77182 6.8489 -1.54153 -51.3256 -1.10104 -19.648 TIMING: 4050000 CPU: 10606.4, 0.00256795/step Wall: 10606.4, 0.00256795/step, 4.24425 hours remaining, 208.824219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4050000 609.0851 1798.4136 1726.4976 107.3223 -211930.2513 18111.0005 0.0000 0.0000 34397.5441 -155180.3880 298.3133 -189577.9321 -155084.8522 299.7260 -43.5840 -13.3142 562804.6844 -7.6148 -7.5626 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4050000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4050000 WRITING COORDINATES TO RESTART FILE AT STEP 4050000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4050000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4051000 -67.5623 112.54 2.25672 112.541 6.78784 -148.034 2.25714 -148.035 113.643 GPRESSURE: 4051000 27.2718 104.302 3.89214 76.3546 85.8524 -174.507 10.6987 -134.89 41.186 PRESSAVG: 4051000 11.9892 6.94602 -15.4094 6.94602 10.4091 14.3486 -15.4094 14.3486 -30.41 GPRESSAVG: 4051000 11.7648 6.87011 -15.607 6.86792 10.5281 14.4039 -15.2135 13.7747 -30.3576 TIMING: 4051000 CPU: 10609, 0.00260156/step Wall: 10609, 0.00260156/step, 4.29907 hours remaining, 208.824219 MB of memory in use. ENERGY: 4051000 659.1783 1803.0619 1712.0450 103.5309 -212501.3261 18456.6395 0.0000 0.0000 34540.0469 -155226.8236 299.5492 -189766.8705 -155131.6084 299.4790 17.6229 51.4367 562402.3932 -2.6706 -2.6882 PRESSURE: 4052000 -94.2923 -2.39609 45.8443 -2.39701 -194.487 43.9997 45.8438 43.9992 190.176 GPRESSURE: 4052000 -40.9744 -58.0007 46.2382 91.9094 -170.303 103.498 90.808 41.0777 205.689 PRESSAVG: 4052000 6.80741 15.3013 7.49854 15.3013 -21.653 30.6249 7.49854 30.625 15.6939 GPRESSAVG: 4052000 6.81715 15.5256 7.47811 15.1325 -21.5809 30.6644 7.51352 30.4896 15.6067 TIMING: 4052000 CPU: 10611.6, 0.00256484/step Wall: 10611.6, 0.00256484/step, 4.23769 hours remaining, 208.824219 MB of memory in use. ENERGY: 4052000 636.9794 1831.8111 1707.8300 99.2168 -212049.7543 18260.4495 0.0000 0.0000 34627.5294 -154885.9380 300.3079 -189513.4675 -154798.6840 300.6846 -32.8680 -1.8627 563394.3617 0.2828 0.2810 LDB: ============= START OF LOAD BALANCING ============== 10615.5 LDB: ============== END OF LOAD BALANCING =============== 10615.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10615.5 LDB: ============= START OF LOAD BALANCING ============== 10615.8 LDB: Largest compute 5840 load 0.021631 is 18.1% of average load 0.119609 LDB: Average compute 0.001342 is 1.1% of average load 0.119609 LDB: TIME 10615.8 LOAD: AVG 0.119609 MAX 0.161335 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.957 MB LDB: TIME 10615.8 LOAD: AVG 0.119609 MAX 0.161335 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.164 MB LDB: TIME 10615.8 LOAD: AVG 0.119609 MAX 0.161335 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.164 MB LDB: ============== END OF LOAD BALANCING =============== 10615.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10615.8 PRESSURE: 4053000 -113.269 92.9794 113.48 92.9794 -1.25056 -65.6186 113.48 -65.6175 -5.79501 GPRESSURE: 4053000 7.16523 59.3595 43.711 17.4803 -3.61484 -84.8872 186.075 -48.9314 -14.5051 PRESSAVG: 4053000 30.1108 6.68736 -11.8925 6.68736 -28.994 -13.0102 -11.8925 -13.0102 -0.246912 GPRESSAVG: 4053000 30.2935 6.97719 -12.1102 6.88175 -29.0518 -13.1231 -11.4156 -13.1924 -0.304204 TIMING: 4053000 CPU: 10614.2, 0.0025875/step Wall: 10614.2, 0.0025875/step, 4.2744 hours remaining, 208.789062 MB of memory in use. ENERGY: 4053000 604.2632 1812.2909 1736.0734 95.5974 -212207.8024 18208.4447 0.0000 0.0000 34793.1970 -154957.9359 301.7446 -189751.1329 -154853.8837 300.1236 -40.1047 -3.6516 561941.7540 0.2900 0.3125 PRESSURE: 4054000 -14.6517 117.424 -80.4215 117.425 100.968 -68.5388 -80.4217 -68.5375 -142.751 GPRESSURE: 4054000 18.4508 17.5291 -64.0397 228.04 143.388 -38.0724 -98.7049 -43.4639 -112.951 PRESSAVG: 4054000 27.594 6.93498 4.06112 6.93499 -10.2886 -7.01577 4.06114 -7.01578 -15.9235 GPRESSAVG: 4054000 27.2946 6.26282 4.11633 7.23151 -10.1434 -7.51009 3.71248 -6.33597 -15.7672 TIMING: 4054000 CPU: 10616.7, 0.00256314/step Wall: 10616.7, 0.00256314/step, 4.23345 hours remaining, 209.230469 MB of memory in use. ENERGY: 4054000 612.2864 1815.3012 1702.6993 100.7579 -212373.0426 18280.5223 0.0000 0.0000 34514.9313 -155346.5442 299.3314 -189861.4755 -155255.3084 299.5257 -18.8118 16.2960 562753.9499 0.4606 0.4613 PRESSURE: 4055000 -263.772 163.791 -83.9552 163.791 88.4472 -148.41 -83.9552 -148.412 104.079 GPRESSURE: 4055000 -222.551 187.917 -131.445 61.6495 125.56 -135.084 -89.9031 -104.777 105.847 PRESSAVG: 4055000 -32.5579 29.6915 -0.534626 29.6915 28.4569 -40.5097 -0.534614 -40.5097 8.07929 GPRESSAVG: 4055000 -32.342 30.2683 -0.457477 29.2871 28.2443 -40.0369 -0.21396 -41.3515 8.0495 TIMING: 4055000 CPU: 10619.3, 0.00257296/step Wall: 10619.3, 0.00257296/step, 4.24895 hours remaining, 209.230469 MB of memory in use. ENERGY: 4055000 606.1648 1770.2921 1733.8108 120.1484 -212293.3489 18367.4446 0.0000 0.0000 34398.5612 -155296.9269 298.3222 -189695.4881 -155205.4836 299.4624 -23.7485 2.9521 563739.0268 1.3261 1.3173 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4055000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4055000 WRITING COORDINATES TO RESTART FILE AT STEP 4055000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4055000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4056000 -94.1979 -45.796 56.3815 -45.7956 -53.561 -126.928 56.382 -126.93 -215.389 GPRESSURE: 4056000 -40.3514 -76.3242 140.889 -3.73707 36.4044 -38.1943 29.0916 -103.193 -268.267 PRESSAVG: 4056000 16.0718 5.92487 19.9502 5.92489 -19.7421 -24.5089 19.9502 -24.5089 10.5909 GPRESSAVG: 4056000 15.789 6.02888 19.9929 5.86405 -19.6477 -24.6337 20.0309 -24.2653 10.687 TIMING: 4056000 CPU: 10622.2, 0.00291129/step Wall: 10622.2, 0.00291129/step, 4.80687 hours remaining, 209.230469 MB of memory in use. ENERGY: 4056000 583.0531 1786.7594 1727.3594 109.2349 -212192.6788 18086.9895 0.0000 0.0000 34643.0557 -155256.2269 300.4425 -189899.2825 -155161.4891 299.8020 -121.0494 -90.7381 561147.3634 2.3069 2.2761 LDB: ============= START OF LOAD BALANCING ============== 10626.2 LDB: ============== END OF LOAD BALANCING =============== 10626.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10626.2 LDB: ============= START OF LOAD BALANCING ============== 10626.4 LDB: Largest compute 5838 load 0.021859 is 18.3% of average load 0.119711 LDB: Average compute 0.001342 is 1.1% of average load 0.119711 LDB: TIME 10626.4 LOAD: AVG 0.119711 MAX 0.160848 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.445 MB LDB: TIME 10626.4 LOAD: AVG 0.119711 MAX 0.160848 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.465 MB LDB: TIME 10626.4 LOAD: AVG 0.119711 MAX 0.160848 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.465 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10626.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10626.4 PRESSURE: 4057000 -141.812 -95.4501 -91.6507 -95.4501 78.6445 191.129 -91.6507 191.13 123.488 GPRESSURE: 4057000 -73.8247 -92.3214 -63.0065 -50.2974 104.845 181.206 -59.5301 196.764 128.116 PRESSAVG: 4057000 3.6759 21.9654 0.531786 21.9654 13.1017 -19.8483 0.531791 -19.8483 -5.51611 GPRESSAVG: 4057000 3.78766 22.0277 0.389882 21.6691 13.2163 -19.8169 0.177708 -19.555 -5.63863 TIMING: 4057000 CPU: 10624.8, 0.00259225/step Wall: 10624.8, 0.00259225/step, 4.27937 hours remaining, 209.687500 MB of memory in use. ENERGY: 4057000 622.2834 1799.9342 1706.6573 97.9016 -212695.5550 18355.7463 0.0000 0.0000 34598.8095 -155514.2226 300.0588 -190113.0321 -155430.2684 299.3221 20.1069 53.0456 562064.2870 3.7538 3.7884 PRESSURE: 4058000 9.34396 -67.733 -46.8327 -67.7323 -94.6124 -72.9509 -46.833 -72.9505 -200.722 GPRESSURE: 4058000 -12.1924 -47.5835 -39.8356 -122.608 -33.8455 -123.432 -17.7472 -20.8992 -139.884 PRESSAVG: 4058000 16.1981 0.246192 6.18588 0.246182 7.51242 -0.617237 6.18588 -0.617238 -27.2271 GPRESSAVG: 4058000 15.9619 0.00205035 6.32571 0.355007 7.72754 -1.09598 6.53677 -0.721114 -27.3419 TIMING: 4058000 CPU: 10627.4, 0.0025709/step Wall: 10627.4, 0.0025709/step, 4.24341 hours remaining, 209.925781 MB of memory in use. ENERGY: 4058000 594.1936 1827.4405 1690.2226 103.5941 -212339.0837 18057.9194 0.0000 0.0000 34386.6999 -155679.0136 298.2193 -190065.7136 -155586.4899 298.8470 -95.3300 -61.9739 561401.3517 -1.1722 -1.2175 PRESSURE: 4059000 -51.1263 -190.752 52.2123 -190.751 -27.0298 -141.737 52.213 -141.735 55.3333 GPRESSURE: 4059000 31.8263 -172.015 123.38 -168.651 -25.8044 -116.674 -12.8794 -157.08 67.9914 PRESSAVG: 4059000 -2.40482 -7.19742 -17.631 -7.1974 3.48348 25.0105 -17.6309 25.0105 15.8858 GPRESSAVG: 4059000 -2.17825 -6.49278 -17.8142 -7.22618 3.20047 25.269 -17.7666 24.9163 15.9364 TIMING: 4059000 CPU: 10630, 0.002574/step Wall: 10630, 0.002574/step, 4.24782 hours remaining, 209.925781 MB of memory in use. ENERGY: 4059000 605.0377 1829.5733 1718.7361 98.9692 -212155.2718 18225.2508 0.0000 0.0000 34364.2191 -155313.4857 298.0243 -189677.7048 -155222.5008 298.6392 -7.6076 24.6711 562194.2747 5.6548 5.6529 PRESSURE: 4060000 -135.678 8.52323 -7.10211 8.52296 -279.023 207.609 -7.10286 207.608 20.4946 GPRESSURE: 4060000 -61.6969 44.3885 15.0299 23.7887 -255.728 135.261 15.4742 191.051 13.8358 PRESSAVG: 4060000 -5.45743 1.18589 -22.396 1.18589 21.98 -7.38274 -22.396 -7.38273 -5.76302 GPRESSAVG: 4060000 -5.51749 0.541723 -22.2273 1.69503 21.9588 -7.02628 -22.3445 -7.40037 -5.41001 TIMING: 4060000 CPU: 10632.5, 0.00257535/step Wall: 10632.5, 0.00257535/step, 4.24932 hours remaining, 209.925781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4060000 609.6713 1782.6941 1728.7185 115.6828 -212493.4106 18276.7428 0.0000 0.0000 34416.6351 -155563.2661 298.4789 -189979.9011 -155474.2273 298.8188 -131.4021 -101.1963 561398.4112 3.5865 3.6771 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4060000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4060000 WRITING COORDINATES TO RESTART FILE AT STEP 4060000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4060000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 10636.5 LDB: ============== END OF LOAD BALANCING =============== 10636.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10636.5 LDB: ============= START OF LOAD BALANCING ============== 10636.8 LDB: Largest compute 5838 load 0.022082 is 18.5% of average load 0.119637 LDB: Average compute 0.001341 is 1.1% of average load 0.119637 LDB: TIME 10636.8 LOAD: AVG 0.119637 MAX 0.164705 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.242 MB LDB: TIME 10636.8 LOAD: AVG 0.119637 MAX 0.164705 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.316 MB LDB: TIME 10636.8 LOAD: AVG 0.119637 MAX 0.164705 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.316 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10636.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10636.8 PRESSURE: 4061000 -177.876 116.576 -13.7208 116.576 -125.096 58.7752 -13.7212 58.7748 -147.848 GPRESSURE: 4061000 -100.539 63.785 -64.725 154.584 -141.99 37.3115 7.87494 64.1561 -106.001 PRESSAVG: 4061000 -22.2533 -26.7106 -7.68578 -26.7106 -19.9434 12.3633 -7.68576 12.3633 33.3235 GPRESSAVG: 4061000 -21.9914 -26.742 -7.74573 -27.0674 -19.6917 12.0049 -7.67722 12.8865 32.7864 TIMING: 4061000 CPU: 10635.2, 0.0026676/step Wall: 10635.2, 0.0026676/step, 4.4008 hours remaining, 208.902344 MB of memory in use. ENERGY: 4061000 626.2399 1811.6105 1689.1170 98.0806 -212788.8121 18337.5612 0.0000 0.0000 34614.5558 -155611.6471 300.1954 -190226.2029 -155513.1413 298.7701 -150.2734 -116.1770 563258.5420 -2.9577 -2.9655 PRESSURE: 4062000 189.732 71.035 102.664 71.0341 409.155 -119.008 102.665 -119.008 -238.702 GPRESSURE: 4062000 256.488 102.848 154.464 4.93474 444.314 -57.7568 157.975 -118.882 -245.236 PRESSAVG: 4062000 19.1915 3.13452 -14.7571 3.13452 -14.6959 -11.6091 -14.7571 -11.6091 -9.90854 GPRESSAVG: 4062000 19.1851 3.12573 -14.8254 3.24961 -14.8573 -11.2261 -14.7208 -12.4809 -9.72414 TIMING: 4062000 CPU: 10637.8, 0.00257269/step Wall: 10637.8, 0.00257269/step, 4.24352 hours remaining, 208.914062 MB of memory in use. ENERGY: 4062000 609.1907 1761.0698 1739.4582 81.9503 -212787.3642 18509.7079 0.0000 0.0000 34706.2916 -155379.6959 300.9910 -190085.9874 -155290.0653 298.9340 120.0617 151.8557 560473.9609 -1.8043 -1.7988 PRESSURE: 4063000 -1.28201 -116.619 -91.7191 -116.619 49.8852 -118.202 -91.7184 -118.202 -48.3228 GPRESSURE: 4063000 50.1221 -102.758 -134.837 -70.4758 40.4949 -156.149 -73.2598 -102.432 2.009 PRESSAVG: 4063000 6.2823 -13.3185 10.9161 -13.3185 19.6383 -9.45066 10.9161 -9.45061 -21.3435 GPRESSAVG: 4063000 6.32107 -13.5206 11.3339 -13.0014 19.5542 -9.57943 10.8311 -9.04047 -21.1617 TIMING: 4063000 CPU: 10640.4, 0.00257979/step Wall: 10640.4, 0.00257979/step, 4.2545 hours remaining, 208.914062 MB of memory in use. ENERGY: 4063000 601.3282 1814.3881 1720.2420 100.1606 -212334.7038 18206.3236 0.0000 0.0000 34315.0368 -155577.2246 297.5978 -189892.2613 -155484.9907 299.1878 0.0935 30.8754 560985.5198 1.5257 1.5712 PRESSURE: 4064000 -131.499 -101.959 198.95 -101.958 -236.902 54.9457 198.949 54.9462 -2.14841 GPRESSURE: 4064000 -91.1595 -153.641 199.989 -80.2648 -199.53 -9.22017 309.346 105.982 9.0235 PRESSAVG: 4064000 -16.4658 0.41637 -15.4431 0.416371 0.150501 15.1117 -15.4431 15.1117 14.1021 GPRESSAVG: 4064000 -16.4932 0.458492 -15.7031 -0.217119 0.562757 14.8173 -15.4317 14.8958 13.9019 TIMING: 4064000 CPU: 10642.9, 0.00257837/step Wall: 10642.9, 0.00257837/step, 4.25145 hours remaining, 209.039062 MB of memory in use. ENERGY: 4064000 561.2858 1769.6472 1713.5261 99.4621 -211798.5893 17983.8554 0.0000 0.0000 34548.3701 -155122.4425 299.6214 -189670.8126 -155029.8158 299.6639 -123.5165 -93.8888 562638.9483 -0.7377 -0.6762 LDB: ============= START OF LOAD BALANCING ============== 10646.9 LDB: ============== END OF LOAD BALANCING =============== 10646.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10646.9 LDB: ============= START OF LOAD BALANCING ============== 10647.1 LDB: Largest compute 5838 load 0.022985 is 19.2% of average load 0.119539 LDB: Average compute 0.001339 is 1.1% of average load 0.119539 LDB: TIME 10647.1 LOAD: AVG 0.119539 MAX 0.162538 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.285 MB LDB: TIME 10647.1 LOAD: AVG 0.119539 MAX 0.162538 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.418 MB LDB: TIME 10647.1 LOAD: AVG 0.119539 MAX 0.162538 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.418 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10647.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10647.1 PRESSURE: 4065000 29.8647 120.148 46.0002 120.148 -210.073 -33.847 45.9999 -33.8472 159.951 GPRESSURE: 4065000 34.3798 91.5519 24.1024 136.842 -97.4276 17.4572 81.6957 -64.1487 145.102 PRESSAVG: 4065000 -8.64968 -11.8505 18.2657 -11.8505 -38.5703 0.421468 18.2657 0.421451 38.1656 GPRESSAVG: 4065000 -8.68522 -11.5756 18.1821 -11.9441 -38.745 0.380199 17.9817 0.604045 38.1732 TIMING: 4065000 CPU: 10645.5, 0.00258763/step Wall: 10645.5, 0.00258763/step, 4.26599 hours remaining, 208.191406 MB of memory in use. ENERGY: 4065000 595.9565 1761.5264 1685.7304 93.2486 -212233.1021 18265.7688 0.0000 0.0000 34457.7428 -155373.1286 298.8354 -189830.8714 -155280.8226 299.5130 -6.7526 27.3513 561225.5243 -3.0181 -3.0857 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4065000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4065000 WRITING COORDINATES TO RESTART FILE AT STEP 4065000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4065000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4066000 -254.676 -80.6455 12.769 -80.646 50.7106 -124.966 12.7691 -124.966 -19.9035 GPRESSURE: 4066000 -230.727 -88.0862 9.45849 -89.9943 63.8253 -57.8051 99.9822 -136.545 44.6319 PRESSAVG: 4066000 20.3871 -37.8322 -14.3623 -37.8322 -20.6493 -11.7737 -14.3623 -11.7736 -5.98665 GPRESSAVG: 4066000 20.2859 -37.9369 -14.2776 -37.4918 -20.7512 -11.8221 -14.2284 -11.9513 -5.57002 TIMING: 4066000 CPU: 10648.1, 0.00260374/step Wall: 10648.1, 0.00260374/step, 4.29183 hours remaining, 208.457031 MB of memory in use. ENERGY: 4066000 601.3007 1811.1091 1704.6028 105.8485 -212071.0614 18026.0095 0.0000 0.0000 34712.4897 -155109.7010 301.0447 -189822.1907 -155021.9134 299.4884 -74.6231 -40.7567 560916.6580 -2.0830 -2.0118 PRESSURE: 4067000 -82.1686 12.3923 71.8903 12.3927 -212.337 144.337 71.8902 144.338 101.522 GPRESSURE: 4067000 -96.3867 82.6405 -0.974372 -6.68839 -129.111 205.246 12.6925 44.9932 128.859 PRESSAVG: 4067000 -27.0981 -2.9118 -23.3867 -2.91179 24.8477 -8.84479 -23.3868 -8.84481 13.9516 GPRESSAVG: 4067000 -27.1571 -2.68759 -23.5732 -2.68318 24.9106 -8.80388 -23.2852 -9.0121 13.8532 TIMING: 4067000 CPU: 10650.7, 0.00257582/step Wall: 10650.7, 0.00257582/step, 4.2451 hours remaining, 208.457031 MB of memory in use. ENERGY: 4067000 601.8915 1797.0859 1729.9771 101.5754 -212307.1747 18237.2313 0.0000 0.0000 34570.6482 -155268.7653 299.8146 -189839.4135 -155171.1117 299.9828 -64.3277 -32.2130 563045.8504 3.9004 3.8689 PRESSURE: 4068000 -93.6341 80.5112 -36.1741 80.5117 -80.2226 37.8036 -36.174 37.8024 -222.861 GPRESSURE: 4068000 -115.548 119.092 -70.9331 105.235 -49.4346 -18.0588 19.5193 154.575 -131.954 PRESSAVG: 4068000 5.85233 18.8095 -18.5506 18.8095 -23.2969 1.84296 -18.5506 1.84302 24.2372 GPRESSAVG: 4068000 5.88595 18.8542 -17.9645 19.0996 -22.9854 1.49231 -19.1026 2.02477 23.7615 TIMING: 4068000 CPU: 10653.3, 0.00257507/step Wall: 10653.3, 0.00257507/step, 4.24314 hours remaining, 208.457031 MB of memory in use. ENERGY: 4068000 582.4262 1785.5335 1704.1032 106.4493 -211947.2715 17927.4598 0.0000 0.0000 34276.6476 -155564.6519 297.2649 -189841.2994 -155470.1949 299.2924 -132.2394 -98.9790 561925.5188 2.2642 2.2207 LDB: ============= START OF LOAD BALANCING ============== 10657.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 10657.2 LDB: =============== DONE WITH MIGRATION ================ 10657.2 LDB: ============= START OF LOAD BALANCING ============== 10657.5 LDB: Largest compute 5839 load 0.023061 is 19.3% of average load 0.119631 LDB: Average compute 0.001334 is 1.1% of average load 0.119631 LDB: TIME 10657.5 LOAD: AVG 0.119631 MAX 0.16429 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.684 MB LDB: TIME 10657.5 LOAD: AVG 0.119631 MAX 0.16429 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.887 MB LDB: TIME 10657.5 LOAD: AVG 0.119631 MAX 0.16429 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.887 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10657.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10657.5 PRESSURE: 4069000 19.4287 97.4648 17.2366 97.465 296.472 35.5078 17.2368 35.5094 104.112 GPRESSURE: 4069000 153.271 110.408 10.9794 37.1392 271.342 72.8998 80.3189 -74.4921 92.512 PRESSAVG: 4069000 41.4903 4.10208 -62.6269 4.1021 -10.262 22.4668 -62.6269 22.4668 -28.0078 GPRESSAVG: 4069000 41.4372 3.93219 -63.1849 3.93136 -10.2479 23.1736 -62.3192 21.7887 -27.9063 TIMING: 4069000 CPU: 10655.9, 0.00257662/step Wall: 10655.9, 0.00257662/step, 4.24499 hours remaining, 209.121094 MB of memory in use. ENERGY: 4069000 585.3660 1811.7847 1727.8903 90.2502 -212781.3688 18473.9243 0.0000 0.0000 34429.0946 -155663.0586 298.5870 -190092.1532 -155575.3804 298.8785 140.0044 172.3749 560791.3537 1.0735 1.0944 PRESSURE: 4070000 152.557 -9.23984 -85.5917 -9.2393 228.927 -68.2196 -85.5916 -68.218 66.5253 GPRESSURE: 4070000 171.081 4.15756 -152.362 -50.2123 215.799 -141.679 -83.0302 -31.3773 148.856 PRESSAVG: 4070000 22.0891 23.8735 -21.6869 23.8735 -29.0469 10.1998 -21.687 10.1998 12.9582 GPRESSAVG: 4070000 22.1946 24.21 -21.8034 23.5877 -29.1944 9.55028 -21.3565 10.8188 13.1604 TIMING: 4070000 CPU: 10658.4, 0.00257438/step Wall: 10658.4, 0.00257438/step, 4.24057 hours remaining, 209.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4070000 630.8192 1781.5586 1711.7596 97.5461 -212748.8762 18440.8496 0.0000 0.0000 34220.5187 -155865.8243 296.7781 -190086.3431 -155767.3375 297.5465 149.3365 178.5787 559484.5869 2.0001 2.0535 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4070000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4070000 WRITING COORDINATES TO RESTART FILE AT STEP 4070000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4070000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4071000 -223.954 44.9923 -87.8281 44.9918 -13.5643 -28.0422 -87.8281 -28.0427 -7.55903 GPRESSURE: 4071000 -196.899 -0.639159 -39.9272 81.9918 15.4774 67.7614 -143.684 -104.883 29.4899 PRESSAVG: 4071000 48.5776 22.1845 3.3351 22.1845 -37.5413 -19.9898 3.33506 -19.9898 3.23375 GPRESSAVG: 4071000 48.459 22.4222 3.52509 21.8713 -37.4719 -19.3494 3.14246 -20.354 3.13366 TIMING: 4071000 CPU: 10661.1, 0.00264559/step Wall: 10661.1, 0.00264559/step, 4.35714 hours remaining, 209.515625 MB of memory in use. ENERGY: 4071000 597.3398 1821.6283 1735.5270 106.7756 -212350.1922 18074.5362 0.0000 0.0000 34543.4541 -155470.9313 299.5787 -190014.3854 -155371.4432 298.7996 -81.6923 -50.6438 561916.9389 4.7567 4.7069 PRESSURE: 4072000 235.779 177.24 -117.853 177.241 601.929 92.9431 -117.854 92.9444 148.558 GPRESSURE: 4072000 282.083 154.781 -128.1 204.97 602.803 140.825 -166.246 21.188 202.757 PRESSAVG: 4072000 16.0788 12.0854 8.77928 12.0855 -21.5406 -10.5577 8.77928 -10.5578 8.78405 GPRESSAVG: 4072000 16.001 12.2952 8.71322 11.9754 -21.5211 -11.3121 8.69651 -10.4246 8.85848 TIMING: 4072000 CPU: 10663.6, 0.00257243/step Wall: 10663.6, 0.00257243/step, 4.23593 hours remaining, 209.515625 MB of memory in use. ENERGY: 4072000 621.1902 1811.5453 1723.1761 106.8087 -212590.0376 18626.2743 0.0000 0.0000 34226.0286 -155475.0145 296.8259 -189701.0431 -155386.1825 298.6761 328.7553 362.5477 560217.6288 1.1074 1.1128 LDB: ============= START OF LOAD BALANCING ============== 10667.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 10667.6 LDB: =============== DONE WITH MIGRATION ================ 10667.6 LDB: ============= START OF LOAD BALANCING ============== 10667.8 LDB: Largest compute 5839 load 0.023477 is 19.6% of average load 0.119599 LDB: Average compute 0.001341 is 1.1% of average load 0.119599 LDB: TIME 10667.8 LOAD: AVG 0.119599 MAX 0.168042 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.297 MB LDB: TIME 10667.8 LOAD: AVG 0.119599 MAX 0.168042 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.297 MB LDB: TIME 10667.8 LOAD: AVG 0.119599 MAX 0.168042 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.297 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10667.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10667.8 PRESSURE: 4073000 -0.98511 17.3192 20.5711 17.3205 209.504 -54.5 20.5709 -54.5005 22.7594 GPRESSURE: 4073000 54.1894 43.7074 3.45301 71.6421 230.606 -28.0756 82.455 -46.2931 53.5434 PRESSAVG: 4073000 3.68213 -2.93369 -4.39054 -2.93373 21.6856 -11.718 -4.39054 -11.718 -24.4186 GPRESSAVG: 4073000 3.81116 -2.98339 -4.50381 -2.83982 21.4681 -11.4853 -4.88672 -11.7812 -24.4444 TIMING: 4073000 CPU: 10666.2, 0.00258942/step Wall: 10666.2, 0.00258942/step, 4.2632 hours remaining, 208.910156 MB of memory in use. ENERGY: 4073000 612.2372 1811.1976 1698.0289 117.4682 -212748.8867 18407.0086 0.0000 0.0000 34345.8970 -155757.0492 297.8654 -190102.9462 -155667.0544 298.2331 77.0927 112.7795 559810.2644 0.3164 0.2783 PRESSURE: 4074000 -239.791 25.3635 112.199 25.3632 -71.0459 22.4787 112.199 22.4785 -268.846 GPRESSURE: 4074000 -162.328 -21.9376 -0.381001 -9.00791 -72.4445 -2.62307 20.0893 -1.36694 -250.229 PRESSAVG: 4074000 30.719 14.4606 9.59213 14.4606 -25.7653 -12.7385 9.59209 -12.7385 -18.1861 GPRESSAVG: 4074000 30.4761 14.2529 9.89689 14.7735 -25.7662 -11.8868 9.24304 -13.0523 -18.1178 TIMING: 4074000 CPU: 10668.8, 0.00257996/step Wall: 10668.8, 0.00257996/step, 4.2469 hours remaining, 209.113281 MB of memory in use. ENERGY: 4074000 632.8172 1778.8404 1735.9699 101.4560 -212574.5233 18145.5255 0.0000 0.0000 34507.7604 -155672.1539 299.2692 -190179.9142 -155572.0489 298.3636 -193.2275 -161.6671 562701.9688 -4.4108 -4.4693 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4075000 WRITING COORDINATES TO RESTART FILE AT STEP 4075000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4075000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4075000 -191.065 -75.0329 -107.136 -75.0333 -53.2128 -21.0837 -107.135 -21.0836 -21.1849 GPRESSURE: 4075000 -140.369 -123.241 -60.2383 -45.5371 -61.6432 63.3122 -77.9284 -45.2259 50.6515 PRESSAVG: 4075000 15.5511 -1.70773 6.93621 -1.70772 -20.1014 -10.6829 6.93617 -10.6829 10.474 GPRESSAVG: 4075000 15.654 -1.75007 6.87884 -1.45551 -19.7452 -11.3514 7.30968 -10.3858 10.2839 TIMING: 4075000 CPU: 10671.5, 0.0026409/step Wall: 10671.5, 0.0026409/step, 4.34648 hours remaining, 209.113281 MB of memory in use. ENERGY: 4075000 609.9322 1808.8996 1710.8810 103.5706 -212074.1776 18084.6389 0.0000 0.0000 34509.3630 -155246.8925 299.2831 -189756.2554 -155150.1233 298.7551 -88.4875 -50.4536 561866.4585 1.9746 2.0642 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4075000 PRESSURE: 4076000 211.939 26.943 114.665 26.9436 -238.511 116.762 114.666 116.763 -2.24284 GPRESSURE: 4076000 223.121 17.8759 102.732 72.9398 -203.029 106.811 117.958 140.924 60.3952 PRESSAVG: 4076000 18.4187 -3.25336 -10.9407 -3.25342 -35.2483 15.6414 -10.9407 15.6414 8.91439 GPRESSAVG: 4076000 18.3315 -3.31613 -11.1286 -3.32335 -35.3049 15.4619 -10.6737 15.6841 9.12798 TIMING: 4076000 CPU: 10674, 0.00257675/step Wall: 10674, 0.00257675/step, 4.24018 hours remaining, 209.199219 MB of memory in use. ENERGY: 4076000 601.3000 1791.2426 1705.0373 109.8852 -212405.1692 18362.4759 0.0000 0.0000 34421.1033 -155414.1248 298.5177 -189835.2282 -155319.3450 299.0544 -9.6049 26.8291 561729.2972 -2.6384 -2.6151 LDB: ============= START OF LOAD BALANCING ============== 10678 LDB: ============== END OF LOAD BALANCING =============== 10678 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10678 LDB: ============= START OF LOAD BALANCING ============== 10678.2 LDB: Largest compute 5838 load 0.023483 is 19.6% of average load 0.119650 LDB: Average compute 0.001341 is 1.1% of average load 0.119650 LDB: TIME 10678.2 LOAD: AVG 0.11965 MAX 0.16258 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.758 MB LDB: TIME 10678.2 LOAD: AVG 0.11965 MAX 0.16258 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.93 MB LDB: TIME 10678.2 LOAD: AVG 0.11965 MAX 0.16258 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.93 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10678.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10678.2 PRESSURE: 4077000 62.1826 74.9317 -15.6018 74.9325 -107.359 -148.92 -15.6016 -148.923 -135.985 GPRESSURE: 4077000 134.868 -0.765834 33.341 105.36 -105.183 -110.199 -14.6246 -67.6661 -101.649 PRESSAVG: 4077000 6.84211 -12.6005 -42.721 -12.6005 9.79175 1.80692 -42.721 1.80687 -16.4849 GPRESSAVG: 4077000 6.91096 -12.7185 -42.6632 -12.575 9.7126 1.34248 -42.8122 1.5397 -16.3368 TIMING: 4077000 CPU: 10676.6, 0.00259111/step Wall: 10676.6, 0.00259111/step, 4.2631 hours remaining, 208.304688 MB of memory in use. ENERGY: 4077000 605.9665 1820.8599 1706.0025 84.2064 -212107.5649 18025.7997 0.0000 0.0000 34355.3751 -155509.3548 297.9476 -189864.7299 -155416.2785 299.0818 -60.3872 -23.9880 560900.2145 0.0496 0.0956 PRESSURE: 4078000 -194.075 126.009 -117.518 126.009 272.154 98.7393 -117.518 98.7389 261.76 GPRESSURE: 4078000 -109.674 200.47 -166.538 44.8524 297.581 42.1035 -96.4464 99.0027 259.69 PRESSAVG: 4078000 -8.13032 15.6813 -1.35573 15.6813 -30.1878 -2.50393 -1.35572 -2.50392 31.4912 GPRESSAVG: 4078000 -7.69619 15.72 -1.12413 15.8089 -30.226 -2.20673 -1.61627 -2.2472 31.1238 TIMING: 4078000 CPU: 10679.2, 0.00256812/step Wall: 10679.2, 0.00256812/step, 4.22456 hours remaining, 208.507812 MB of memory in use. ENERGY: 4078000 580.7069 1846.5223 1741.1002 102.2974 -212881.8849 18543.9755 0.0000 0.0000 34245.9747 -155821.3080 296.9989 -190067.2827 -155723.7925 298.1451 113.2796 149.1987 561284.8771 -2.2757 -2.2661 PRESSURE: 4079000 324.763 -3.27375 -76.6494 -3.27432 34.5578 124.192 -76.6504 124.192 217.417 GPRESSURE: 4079000 355.89 -14.0033 -103.986 7.77806 45.9784 128.908 8.1555 161.773 275.943 PRESSAVG: 4079000 -6.44899 13.2253 -21.2186 13.2252 31.7489 5.93932 -21.2186 5.93936 -14.6761 GPRESSAVG: 4079000 -6.63212 13.5916 -21.3204 13.1713 31.6785 5.62589 -20.7107 6.05166 -14.2396 TIMING: 4079000 CPU: 10681.8, 0.00257038/step Wall: 10681.8, 0.00257038/step, 4.22757 hours remaining, 208.507812 MB of memory in use. ENERGY: 4079000 582.9326 1768.9370 1727.1346 100.2662 -213125.8109 18701.3517 0.0000 0.0000 34497.3348 -155747.8540 299.1788 -190245.1888 -155660.4108 298.0351 192.2458 225.9369 561952.4884 3.5413 3.6023 PRESSURE: 4080000 142.682 -52.2799 -37.7461 -52.2801 -19.6011 0.69876 -37.7456 0.698745 -158.319 GPRESSURE: 4080000 202.497 -83.8194 -97.7075 -41.064 26.1874 -43.8097 4.42536 18.6112 -172.61 PRESSAVG: 4080000 -33.1095 -13.6773 -20.2272 -13.6773 21.7108 16.75 -20.2272 16.75 3.64495 GPRESSAVG: 4080000 -32.6948 -14.1815 -20.7744 -13.7972 21.5726 17.307 -19.9699 15.969 3.64239 TIMING: 4080000 CPU: 10684.3, 0.00256353/step Wall: 10684.3, 0.00256353/step, 4.21558 hours remaining, 208.507812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4080000 602.5684 1843.8226 1721.4089 88.7635 -212536.6879 18191.8692 0.0000 0.0000 34536.9530 -155551.3024 299.5224 -190088.2554 -155448.7427 298.2414 -11.7462 18.6912 562181.2180 -2.5846 -2.4932 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4080000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4080000 WRITING COORDINATES TO RESTART FILE AT STEP 4080000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4080000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 10688.3 LDB: ============== END OF LOAD BALANCING =============== 10688.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10688.3 LDB: ============= START OF LOAD BALANCING ============== 10688.5 LDB: Largest compute 5838 load 0.023120 is 19.3% of average load 0.119562 LDB: Average compute 0.001338 is 1.1% of average load 0.119562 LDB: TIME 10688.5 LOAD: AVG 0.119562 MAX 0.164973 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.965 MB LDB: TIME 10688.5 LOAD: AVG 0.119562 MAX 0.164973 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.207 MB LDB: TIME 10688.5 LOAD: AVG 0.119562 MAX 0.164973 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.207 MB LDB: ============== END OF LOAD BALANCING =============== 10688.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10688.6 PRESSURE: 4081000 121.999 -53.7066 -131.583 -53.7075 -71.037 -80.1942 -131.583 -80.1957 -41.4747 GPRESSURE: 4081000 99.9709 -83.0464 -65.3262 -90.1117 4.22448 -62.2505 -130.876 -83.0541 6.40494 PRESSAVG: 4081000 -15.5534 -12.6188 32.9201 -12.6188 5.87037 -16.9374 32.9201 -16.9375 18.6506 GPRESSAVG: 4081000 -15.8279 -12.3788 33.6691 -12.2802 6.35474 -16.9894 32.5793 -16.2987 18.8184 TIMING: 4081000 CPU: 10686.9, 0.00261983/step Wall: 10686.9, 0.00261983/step, 4.30744 hours remaining, 209.808594 MB of memory in use. ENERGY: 4081000 595.9736 1808.8028 1714.0107 103.2917 -212295.4634 18331.1363 0.0000 0.0000 34108.2744 -155633.9739 295.8046 -189742.2483 -155537.9091 298.4486 3.1625 36.8668 561867.0182 2.9892 3.1151 PRESSURE: 4082000 17.0185 -23.9771 60.8981 -23.9772 14.794 -186.583 60.8983 -186.582 169.073 GPRESSURE: 4082000 66.4996 -44.4629 108.264 -40.74 44.0419 -165.047 86.9848 -181.689 181.711 PRESSAVG: 4082000 -9.63274 15.3003 4.46847 15.3003 1.14011 -27.955 4.46843 -27.9549 16.5592 GPRESSAVG: 4082000 -9.33927 15.7601 4.19438 14.8986 1.22651 -28.4039 4.71792 -27.7105 16.4587 TIMING: 4082000 CPU: 10689.5, 0.00258138/step Wall: 10689.5, 0.00258138/step, 4.24349 hours remaining, 210.171875 MB of memory in use. ENERGY: 4082000 570.4671 1766.2172 1702.5078 93.3552 -212697.9022 18421.3086 0.0000 0.0000 34358.2739 -155785.7725 297.9728 -190144.0464 -155694.6150 298.0815 66.9620 97.4176 561499.2429 2.6888 2.7820 PRESSURE: 4083000 -52.7859 11.4558 34.3233 11.4565 318.502 -138.05 34.3231 -138.049 133.691 GPRESSURE: 4083000 -29.8812 10.3965 90.1118 -6.82435 397.9 -132.881 6.9896 -80.819 130.338 PRESSAVG: 4083000 -28.2417 -19.4793 -33.3045 -19.4793 13.684 -2.80658 -33.3044 -2.80654 1.59761 GPRESSAVG: 4083000 -28.5186 -19.8075 -33.3226 -19.0408 13.6776 -2.51754 -33.4321 -2.82626 1.7224 TIMING: 4083000 CPU: 10692.1, 0.00257397/step Wall: 10692.1, 0.00257397/step, 4.2306 hours remaining, 210.171875 MB of memory in use. ENERGY: 4083000 591.9756 1784.3535 1718.8755 91.0377 -212704.4305 18349.4642 0.0000 0.0000 34434.2527 -155734.4712 298.6317 -190168.7240 -155638.3519 297.9265 133.1358 166.1189 560532.1149 -4.3200 -4.3729 PRESSURE: 4084000 163.222 24.1141 -37.2628 24.1136 -26.6187 23.3077 -37.2623 23.3065 -32.6797 GPRESSURE: 4084000 231.535 34.021 39.0647 -20.4315 3.9433 -2.59469 -22.9452 50.6929 -28.3701 PRESSAVG: 4084000 -20.2437 -4.81805 40.9233 -4.81804 16.7224 -21.2942 40.9232 -21.2941 10.2512 GPRESSAVG: 4084000 -20.2348 -4.53111 40.7235 -5.24538 16.5872 -21.4185 40.6237 -21.3333 10.2022 TIMING: 4084000 CPU: 10694.7, 0.00256992/step Wall: 10694.7, 0.00256992/step, 4.22324 hours remaining, 210.183594 MB of memory in use. ENERGY: 4084000 592.2280 1809.1937 1773.7550 106.5768 -212326.9639 18261.3225 0.0000 0.0000 34319.9447 -155463.9432 297.6404 -189783.8879 -155384.2350 298.5076 34.6410 69.0361 560593.7063 2.2433 2.1849 LDB: ============= START OF LOAD BALANCING ============== 10698.6 LDB: ============== END OF LOAD BALANCING =============== 10698.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10698.6 LDB: ============= START OF LOAD BALANCING ============== 10698.9 LDB: Largest compute 5839 load 0.022467 is 18.8% of average load 0.119550 LDB: Average compute 0.001335 is 1.1% of average load 0.119550 LDB: TIME 10698.9 LOAD: AVG 0.11955 MAX 0.164135 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.855 MB LDB: TIME 10698.9 LOAD: AVG 0.11955 MAX 0.164135 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.059 MB LDB: TIME 10698.9 LOAD: AVG 0.11955 MAX 0.164135 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.059 MB LDB: ============== END OF LOAD BALANCING =============== 10698.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10698.9 PRESSURE: 4085000 -48.645 27.9118 -16.8031 27.9118 -68.737 11.7052 -16.8025 11.7057 110.916 GPRESSURE: 4085000 -49.2979 49.6524 -23.1333 13.3738 -23.7152 3.95505 -34.1065 111.645 156 PRESSAVG: 4085000 -0.938335 23.6105 1.66817 23.6105 29.9169 23.0967 1.66816 23.0967 -31.8738 GPRESSAVG: 4085000 -1.13527 23.5935 1.98361 24.3551 29.8254 23.0313 1.24559 23.2435 -31.9503 TIMING: 4085000 CPU: 10697.2, 0.00257625/step Wall: 10697.2, 0.00257625/step, 4.23293 hours remaining, 207.453125 MB of memory in use. ENERGY: 4085000 585.0319 1786.6935 1711.4866 105.5206 -212656.9079 18408.7355 0.0000 0.0000 34598.0167 -155461.4231 300.0519 -190059.4398 -155367.6657 298.6975 -2.1554 27.6624 561913.1147 -0.9651 -1.0868 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4085000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4085000 WRITING COORDINATES TO RESTART FILE AT STEP 4085000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4085000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4086000 -312.809 -42.5758 -10.7072 -42.5755 -361.195 -30.4218 -10.7083 -30.4208 -166.341 GPRESSURE: 4086000 -227.816 -60.9133 45.219 11.1973 -365.046 -3.94055 -9.88754 -11.0751 -159.73 PRESSAVG: 4086000 -5.75424 -32.1466 14.9805 -32.1466 4.34146 22.6291 14.9805 22.6291 13.2868 GPRESSAVG: 4086000 -5.64446 -32.3497 14.768 -32.0496 4.30249 22.4874 15.4845 22.4633 13.0034 TIMING: 4086000 CPU: 10699.8, 0.00258945/step Wall: 10699.8, 0.00258945/step, 4.25389 hours remaining, 207.656250 MB of memory in use. ENERGY: 4086000 618.0608 1777.5156 1706.3497 110.0873 -211956.4497 17920.5311 0.0000 0.0000 34353.7991 -155470.1061 297.9340 -189823.9051 -155379.6239 298.4714 -280.1150 -250.8641 562784.4144 3.9580 3.8871 PRESSURE: 4087000 -388.778 -90.7831 4.89214 -90.7833 -128.791 107.363 4.8932 107.364 -199.43 GPRESSURE: 4087000 -315.392 -16.5093 14.5027 -97.3065 -143.212 75.8833 -35.8162 145.712 -163.056 PRESSAVG: 4087000 -28.5498 13.2265 -13.8196 13.2265 30.7579 -26.1376 -13.8196 -26.1376 -8.03092 GPRESSAVG: 4087000 -28.5626 13.7462 -14.2654 12.6928 30.4987 -25.821 -13.7094 -25.637 -7.71515 TIMING: 4087000 CPU: 10702.4, 0.00257359/step Wall: 10702.4, 0.00257359/step, 4.22712 hours remaining, 207.722656 MB of memory in use. ENERGY: 4087000 613.0265 1749.5015 1701.1872 87.4714 -211956.2703 17990.5450 0.0000 0.0000 34466.0736 -155348.4651 298.9077 -189814.5387 -155254.7499 299.7414 -238.9997 -207.2200 562707.6384 -1.9410 -1.9264 PRESSURE: 4088000 -104.736 -23.1231 200.758 -23.1225 -78.0882 -199.391 200.758 -199.391 -130.758 GPRESSURE: 4088000 -31.0811 -13.4088 137.063 10.9678 -81.6995 -224.357 181.885 -158.45 -101.22 PRESSAVG: 4088000 -29.9607 -2.47037 22.5945 -2.47041 32.8382 25.5017 22.5944 25.5017 15.3471 GPRESSAVG: 4088000 -29.7587 -3.06609 22.8957 -2.38778 32.7962 25.3067 22.4568 25.1564 15.0244 TIMING: 4088000 CPU: 10705, 0.00257547/step Wall: 10705, 0.00257547/step, 4.22949 hours remaining, 207.722656 MB of memory in use. ENERGY: 4088000 598.8445 1799.8742 1728.8523 109.6723 -212120.0982 17991.4561 0.0000 0.0000 34675.5835 -155215.8155 300.7246 -189891.3990 -155126.3854 299.4512 -104.5277 -71.3335 561820.2131 6.0748 6.0206 LDB: ============= START OF LOAD BALANCING ============== 10708.9 LDB: ============== END OF LOAD BALANCING =============== 10708.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10708.9 LDB: ============= START OF LOAD BALANCING ============== 10709.2 LDB: Largest compute 5838 load 0.022990 is 19.2% of average load 0.119654 LDB: Average compute 0.001336 is 1.1% of average load 0.119654 LDB: TIME 10709.2 LOAD: AVG 0.119654 MAX 0.164804 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 210.285 MB LDB: TIME 10709.2 LOAD: AVG 0.119654 MAX 0.164804 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.488 MB LDB: TIME 10709.2 LOAD: AVG 0.119654 MAX 0.164804 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.488 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10709.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10709.2 PRESSURE: 4089000 -269.058 -33.0118 -55.0799 -33.0124 -132.416 -31.8565 -55.08 -31.8562 -172.314 GPRESSURE: 4089000 -179.604 4.56407 -85.5761 -145.483 -173.677 23.4347 -75.8729 -8.90288 -111.173 PRESSAVG: 4089000 37.1264 -9.41194 -12.7589 -9.4119 -32.9769 -3.88431 -12.7589 -3.88432 -14.6955 GPRESSAVG: 4089000 37.1402 -9.02317 -12.5215 -9.46498 -33.228 -3.75718 -13.0075 -3.71419 -14.2223 TIMING: 4089000 CPU: 10707.6, 0.00258346/step Wall: 10707.6, 0.00258346/step, 4.2419 hours remaining, 206.960938 MB of memory in use. ENERGY: 4089000 600.1056 1709.1440 1702.0590 104.7207 -212047.1837 18058.8469 0.0000 0.0000 34560.3217 -155311.9858 299.7250 -189872.3075 -155222.0463 299.7037 -191.2629 -154.8181 562953.3924 -3.5153 -3.4367 PRESSURE: 4090000 -33.783 102.998 158.4 102.998 125.068 -129.249 158.399 -129.248 -134.085 GPRESSURE: 4090000 -35.9145 75.2979 181.894 70.7654 154.62 -121.589 171.024 -128.278 -58.8058 PRESSAVG: 4090000 0.365948 -9.0478 -16.2171 -9.04781 5.47716 19.1548 -16.2172 19.1548 -23.1591 GPRESSAVG: 4090000 0.268302 -9.25796 -16.3266 -8.89561 5.6854 19.0443 -16.2442 19.0231 -23.2793 TIMING: 4090000 CPU: 10710.1, 0.00256972/step Wall: 10710.1, 0.00256972/step, 4.21863 hours remaining, 206.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4090000 625.9920 1834.0146 1725.5083 105.3526 -211839.2807 18142.5368 0.0000 0.0000 34485.9885 -154919.8879 299.0804 -189405.8764 -154824.5754 299.9949 -14.2666 19.9667 562194.6896 -5.7720 -5.7752 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4090000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4090000 WRITING COORDINATES TO RESTART FILE AT STEP 4090000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4090000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4091000 71.7594 -35.3143 -136.059 -35.3145 -134.958 -18.6507 -136.06 -18.6501 197.819 GPRESSURE: 4091000 97.958 -52.508 -32.0249 -56.8798 -75.4649 20.7654 -195.152 -38.2781 210.922 PRESSAVG: 4091000 0.881745 -14.2363 38.6639 -14.2363 4.34792 -25.5148 38.6639 -25.5149 15.1978 GPRESSAVG: 4091000 0.751167 -13.8505 38.1971 -14.2771 3.91642 -25.175 38.7055 -25.7668 15.4571 TIMING: 4091000 CPU: 10712.8, 0.00263525/step Wall: 10712.8, 0.00263525/step, 4.32547 hours remaining, 207.000000 MB of memory in use. ENERGY: 4091000 603.0219 1777.9071 1737.2344 95.6534 -212103.8320 18333.6521 0.0000 0.0000 34634.1626 -154922.2005 300.3654 -189556.3630 -154822.0819 300.2363 44.8736 77.8049 560971.9344 6.8091 6.7082 PRESSURE: 4092000 -103.209 46.9682 111.809 46.9676 -139.603 11.4565 111.808 11.4566 -131.283 GPRESSURE: 4092000 -66.882 -57.4265 120.783 80.3307 -99.1011 -35.1895 54.0782 98.3605 -115.831 PRESSAVG: 4092000 -24.6887 4.45869 -7.43376 4.45871 13.9243 2.95015 -7.43379 2.95016 24.5758 GPRESSAVG: 4092000 -24.9332 4.33813 -6.79528 4.45032 14.5815 2.21953 -7.31205 3.50643 24.549 TIMING: 4092000 CPU: 10715.3, 0.00257474/step Wall: 10715.3, 0.00257474/step, 4.22544 hours remaining, 207.000000 MB of memory in use. ENERGY: 4092000 581.3878 1809.6524 1765.2939 110.2977 -211626.8255 18059.7401 0.0000 0.0000 34914.8787 -154385.5750 302.7999 -189300.4536 -154293.2240 301.1965 -124.6982 -93.9381 564402.9622 4.6038 4.7324 LDB: ============= START OF LOAD BALANCING ============== 10719.3 LDB: ============== END OF LOAD BALANCING =============== 10719.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10719.3 LDB: ============= START OF LOAD BALANCING ============== 10719.5 LDB: Largest compute 5838 load 0.023534 is 19.7% of average load 0.119634 LDB: Average compute 0.001337 is 1.1% of average load 0.119634 LDB: TIME 10719.5 LOAD: AVG 0.119634 MAX 0.166063 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 210.855 MB LDB: TIME 10719.5 LOAD: AVG 0.119634 MAX 0.166063 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.113 MB LDB: TIME 10719.5 LOAD: AVG 0.119634 MAX 0.166063 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.113 MB LDB: ============== END OF LOAD BALANCING =============== 10719.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10719.5 PRESSURE: 4093000 -262.393 42.8309 -75.8023 42.8294 -37.362 31.6866 -75.802 31.6882 -444.719 GPRESSURE: 4093000 -181.104 39.4651 -101.559 17.5204 -60.0995 12.3323 -69.7547 80.9311 -392.844 PRESSAVG: 4093000 20.5448 -26.2831 24.4721 -26.2831 -17.1399 -24.2263 24.4721 -24.2263 0.950155 GPRESSAVG: 4093000 20.4606 -25.7171 24.3425 -26.8025 -17.3878 -24.1537 24.324 -24.0556 1.32801 TIMING: 4093000 CPU: 10717.9, 0.00258768/step Wall: 10717.9, 0.00258768/step, 4.24595 hours remaining, 207.773438 MB of memory in use. ENERGY: 4093000 593.8819 1804.3193 1732.2437 111.9492 -211441.3328 17902.6983 0.0000 0.0000 34628.6282 -154667.6122 300.3174 -189296.2404 -154575.5245 301.4394 -248.1580 -211.3491 563431.7048 1.4517 1.4669 PRESSURE: 4094000 -44.9001 -143.611 117.991 -143.611 -215.097 -28.7936 117.992 -28.7935 -79.3712 GPRESSURE: 4094000 -60.6067 -163.886 103.576 -111.638 -209.481 3.14318 152.336 5.96216 22.833 PRESSAVG: 4094000 -18.7762 37.1861 13.5423 37.1861 20.198 9.44166 13.5423 9.44161 -9.89978 GPRESSAVG: 4094000 -18.7005 36.9738 13.178 37.7002 20.3665 9.79095 14.0864 8.98056 -10.0047 TIMING: 4094000 CPU: 10720.5, 0.00257592/step Wall: 10720.5, 0.00257592/step, 4.22594 hours remaining, 207.976562 MB of memory in use. ENERGY: 4094000 634.9323 1789.1153 1722.5730 93.4078 -211792.7713 17953.5598 0.0000 0.0000 34646.3739 -154952.8093 300.4713 -189599.1832 -154856.2078 300.8453 -113.1226 -82.4181 563119.0192 -2.8260 -2.7796 PRESSURE: 4095000 -25.7182 105.974 -49.3499 105.976 -343.124 78.6129 -49.3493 78.6132 -14.496 GPRESSURE: 4095000 -51.0326 -14.6706 -6.62682 190.601 -269.479 91.4611 -135.96 -54.6579 33.369 PRESSAVG: 4095000 -38.5276 19.3996 35.5086 19.3995 45.2483 -18.3055 35.5086 -18.3055 8.06015 GPRESSAVG: 4095000 -38.8018 19.742 35.7354 19.0959 45.5731 -18.1936 35.4369 -18.3896 7.89576 TIMING: 4095000 CPU: 10723.1, 0.00256972/step Wall: 10723.1, 0.00256972/step, 4.21505 hours remaining, 207.976562 MB of memory in use. ENERGY: 4095000 587.5987 1797.9687 1687.5974 98.4932 -211891.0776 18016.6351 0.0000 0.0000 34508.0282 -155194.7562 299.2715 -189702.7845 -155100.6324 300.7604 -127.7794 -95.7141 563922.0915 4.9269 4.8890 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4095000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4095000 WRITING COORDINATES TO RESTART FILE AT STEP 4095000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4095000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4096000 211.771 -193.857 -62.3451 -193.856 3.93567 -58.8267 -62.3448 -58.8271 101.102 GPRESSURE: 4096000 286.134 -118.953 18.9012 -214.999 31.0796 -51.0018 -54.647 93.0314 91.3873 PRESSAVG: 4096000 -41.5913 -8.21725 1.96577 -8.21725 18.2932 9.31988 1.9658 9.3199 28.331 GPRESSAVG: 4096000 -41.684 -8.06105 1.72424 -8.45873 18.0379 9.31107 2.06867 9.61871 28.5521 TIMING: 4096000 CPU: 10725.7, 0.00261866/step Wall: 10725.7, 0.00261866/step, 4.2946 hours remaining, 207.976562 MB of memory in use. ENERGY: 4096000 598.5461 1863.4716 1683.2397 102.1687 -212218.2476 18425.0734 0.0000 0.0000 34491.5943 -155054.1538 299.1290 -189545.7481 -154967.4247 299.4417 105.6029 136.2001 561245.0819 1.6776 1.6353 LDB: ============= START OF LOAD BALANCING ============== 10729.6 LDB: ============== END OF LOAD BALANCING =============== 10729.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10729.6 LDB: ============= START OF LOAD BALANCING ============== 10729.9 LDB: Largest compute 5838 load 0.025288 is 21.2% of average load 0.119553 LDB: Average compute 0.001345 is 1.1% of average load 0.119553 LDB: TIME 10729.9 LOAD: AVG 0.119553 MAX 0.164799 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.551 MB LDB: TIME 10729.9 LOAD: AVG 0.119553 MAX 0.164799 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.555 MB LDB: TIME 10729.9 LOAD: AVG 0.119553 MAX 0.164799 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.555 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10729.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10729.9 PRESSURE: 4097000 250.619 130.32 36.9566 130.319 -48.3229 19.5267 36.9576 19.5278 115.485 GPRESSURE: 4097000 330.179 26.5037 34.6033 108.542 7.92871 14.9864 90.1883 -19.6156 79.1515 PRESSAVG: 4097000 0.858805 -19.8837 0.816941 -19.8837 -2.62764 -0.338686 0.816946 -0.3387 16.2667 GPRESSAVG: 4097000 0.819412 -20.5187 0.822318 -19.6401 -2.63873 -0.607025 0.781989 -0.204176 16.198 TIMING: 4097000 CPU: 10728.3, 0.00259197/step Wall: 10728.3, 0.00259197/step, 4.2501 hours remaining, 208.292969 MB of memory in use. ENERGY: 4097000 607.1454 1812.5593 1722.0085 114.6352 -212268.9155 18402.6986 0.0000 0.0000 34549.4935 -155060.3749 299.6311 -189609.8684 -154967.8973 299.5856 105.9272 139.0864 560948.1576 4.8326 4.7929 PRESSURE: 4098000 5.20394 -80.2854 -97.2733 -80.2854 -39.7565 131.703 -97.2727 131.703 166.139 GPRESSURE: 4098000 75.8115 46.4335 -99.8572 -120.143 29.8307 3.87766 -113.977 162.866 131.574 PRESSAVG: 4098000 -6.82647 -23.754 -21.9206 -23.754 10.6266 -17.1203 -21.9206 -17.1203 14.5998 GPRESSAVG: 4098000 -6.44252 -23.2673 -21.2879 -23.7005 10.6687 -17.5334 -22.1086 -16.9855 14.2285 TIMING: 4098000 CPU: 10730.9, 0.00257825/step Wall: 10730.9, 0.00257825/step, 4.2269 hours remaining, 208.292969 MB of memory in use. ENERGY: 4098000 566.7562 1820.6795 1690.8590 100.8836 -212071.2695 18346.5280 0.0000 0.0000 34301.0523 -155244.5109 297.4765 -189545.5632 -155149.9759 299.3401 43.8620 79.0720 564007.5828 6.1333 6.1516 PRESSURE: 4099000 42.6576 -64.7954 82.6477 -64.7952 136.66 17.9606 82.647 17.9597 205.65 GPRESSURE: 4099000 80.4269 -44.7182 71.1016 -140.508 165.4 -20.8106 44.4343 -1.40881 234.532 PRESSAVG: 4099000 16.5126 -25.1202 15.4458 -25.1202 -13.4595 -2.50799 15.4458 -2.50797 -4.9747 GPRESSAVG: 4099000 16.5231 -25.2745 15.0441 -24.9912 -13.7885 -2.28731 15.7326 -2.58447 -4.83804 TIMING: 4099000 CPU: 10733.5, 0.00257916/step Wall: 10733.5, 0.00257916/step, 4.22767 hours remaining, 208.292969 MB of memory in use. ENERGY: 4099000 605.9426 1741.6159 1730.9020 115.6387 -212459.7805 18401.1376 0.0000 0.0000 34544.0226 -155320.5211 299.5837 -189864.5437 -155224.4205 299.5272 128.3223 160.1195 561993.3749 -0.6405 -0.7011 PRESSURE: 4100000 167.016 -123.982 61.0134 -123.983 -77.1376 79.2861 61.0128 79.2845 9.47297 GPRESSURE: 4100000 174.887 -203.742 -43.3337 -92.9793 -7.27162 97.7181 43.5535 142.041 29.327 PRESSAVG: 4100000 5.71911 -10.0778 20.5393 -10.0778 -17.8832 34.8512 20.5392 34.8512 19.2041 GPRESSAVG: 4100000 5.64363 -9.60457 20.6722 -10.2769 -17.5842 34.8303 20.6511 34.5922 18.8846 TIMING: 4100000 CPU: 10736, 0.00257928/step Wall: 10736, 0.00257928/step, 4.22716 hours remaining, 208.292969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4100000 592.6893 1789.8937 1731.5377 111.1066 -212435.6414 18285.6423 0.0000 0.0000 34331.9304 -155592.8413 297.7443 -189924.7718 -155497.7713 299.3538 33.1172 65.6475 560031.8471 2.3467 2.3147 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4100000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4100000 WRITING COORDINATES TO RESTART FILE AT STEP 4100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4100000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 10740.2 LDB: ============== END OF LOAD BALANCING =============== 10740.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10740.2 LDB: ============= START OF LOAD BALANCING ============== 10740.4 LDB: Largest compute 5838 load 0.022672 is 19.0% of average load 0.119571 LDB: Average compute 0.001338 is 1.1% of average load 0.119571 LDB: TIME 10740.4 LOAD: AVG 0.119571 MAX 0.163857 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.453 MB LDB: TIME 10740.4 LOAD: AVG 0.119571 MAX 0.163857 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.457 MB LDB: TIME 10740.4 LOAD: AVG 0.119571 MAX 0.163857 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.457 MB LDB: ============== END OF LOAD BALANCING =============== 10740.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10740.5 PRESSURE: 4101000 -215.603 55.5004 194.025 55.5007 -256.61 1.13416 194.024 1.13411 -235.89 GPRESSURE: 4101000 -176.39 39.6552 227.305 76.0423 -235.97 -13.276 188.078 28.1058 -190.642 PRESSAVG: 4101000 15.1633 -34.0915 11.8269 -34.0915 -14.9437 -11.5861 11.8269 -11.5861 -5.6229 GPRESSAVG: 4101000 14.7896 -34.3785 12.0436 -34.0515 -14.7956 -11.3988 11.4422 -11.5065 -5.30571 TIMING: 4101000 CPU: 10738.8, 0.00281482/step Wall: 10738.8, 0.00281482/step, 4.6124 hours remaining, 207.472656 MB of memory in use. ENERGY: 4101000 597.3743 1856.0092 1695.4518 104.2967 -212072.8349 17872.1948 0.0000 0.0000 34438.7277 -155508.7804 298.6705 -189947.5082 -155415.3927 299.0057 -236.0341 -201.0008 561396.1039 -1.8011 -1.7706 PRESSURE: 4102000 -56.3014 -30.3827 -22.921 -30.3835 -234.442 100.071 -22.9216 100.07 -239.679 GPRESSURE: 4102000 15.8706 7.2608 3.75118 -104.427 -197.885 90.3198 27.5659 100.224 -236.992 PRESSAVG: 4102000 4.61796 5.56348 8.4423 5.56341 -2.32714 22.7642 8.44227 22.7642 2.13988 GPRESSAVG: 4102000 4.47126 5.81788 8.33514 5.52132 -2.46393 22.7617 8.83552 22.3958 2.26792 TIMING: 4102000 CPU: 10741.4, 0.00256884/step Wall: 10741.4, 0.00256884/step, 4.20862 hours remaining, 207.542969 MB of memory in use. ENERGY: 4102000 575.0931 1792.1857 1740.8222 99.6880 -212256.6398 17990.4504 0.0000 0.0000 34301.7643 -155756.6360 297.4827 -190058.4003 -155661.0316 298.5273 -176.8075 -139.6689 561691.5998 1.4769 1.4251 PRESSURE: 4103000 -15.6017 25.9392 -23.6479 25.9399 34.8081 87.625 -23.6475 87.6249 44.3731 GPRESSURE: 4103000 -0.334319 0.258025 17.9723 82.1789 88.5326 141.634 -22.3336 131.048 81.4122 PRESSAVG: 4103000 24.9574 29.9567 -29.8881 29.9568 -2.16572 3.68295 -29.8881 3.68295 -36.779 GPRESSAVG: 4103000 25.2047 29.8848 -30.1905 29.8126 -2.03342 3.81474 -29.7896 4.15924 -36.9032 TIMING: 4103000 CPU: 10744, 0.00257272/step Wall: 10744, 0.00257272/step, 4.21426 hours remaining, 207.542969 MB of memory in use. ENERGY: 4103000 570.8588 1758.4340 1691.8649 90.5759 -212769.0965 18483.0617 0.0000 0.0000 34358.6399 -155815.6613 297.9759 -190174.3013 -155722.3926 298.3801 21.1931 56.5368 562219.2239 -4.6624 -4.5773 PRESSURE: 4104000 -146.746 -139.465 31.1322 -139.465 -40.6954 36.3114 31.1321 36.312 -205.914 GPRESSURE: 4104000 -72.9121 -156.799 79.7633 -140.276 -21.6365 23.2822 24.5284 -64.7431 -202.929 PRESSAVG: 4104000 -6.89049 -14.6923 10.0852 -14.6923 17.6092 -16.8183 10.0852 -16.8183 -7.16162 GPRESSAVG: 4104000 -6.99506 -14.8964 10.0746 -14.8037 17.4674 -16.9959 9.60243 -17.2212 -6.86665 TIMING: 4104000 CPU: 10746.6, 0.00257762/step Wall: 10746.6, 0.00257762/step, 4.22158 hours remaining, 207.542969 MB of memory in use. ENERGY: 4104000 584.0219 1820.6476 1689.9374 109.9945 -212369.7639 18199.4214 0.0000 0.0000 34351.1463 -155614.5947 297.9110 -189965.7410 -155518.3365 297.9235 -131.1185 -99.1592 563706.0151 1.1857 1.2019 LDB: ============= START OF LOAD BALANCING ============== 10750.5 LDB: ============== END OF LOAD BALANCING =============== 10750.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10750.5 LDB: ============= START OF LOAD BALANCING ============== 10750.8 LDB: Largest compute 5839 load 0.021824 is 18.2% of average load 0.119652 LDB: Average compute 0.001333 is 1.1% of average load 0.119652 LDB: TIME 10750.8 LOAD: AVG 0.119652 MAX 0.162778 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.84 MB LDB: TIME 10750.8 LOAD: AVG 0.119652 MAX 0.162778 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.098 MB LDB: TIME 10750.8 LOAD: AVG 0.119652 MAX 0.162778 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.098 MB LDB: ============== END OF LOAD BALANCING =============== 10750.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10750.8 PRESSURE: 4105000 26.3455 -36.7314 -87.0842 -36.7313 130.062 182.554 -87.0842 182.555 7.15759 GPRESSURE: 4105000 78.3445 -4.16011 -26.5545 24.3412 180.11 162.368 -215.82 152.763 10.3991 PRESSAVG: 4105000 -15.4691 -13.9797 21.0566 -13.9797 2.63637 20.2272 21.0566 20.2272 -4.98456 GPRESSAVG: 4105000 -15.5705 -14.357 20.9641 -14.156 2.62922 20.035 21.1012 20.681 -4.88228 TIMING: 4105000 CPU: 10749.2, 0.00259578/step Wall: 10749.2, 0.00259578/step, 4.25059 hours remaining, 207.601562 MB of memory in use. ENERGY: 4105000 593.2214 1786.5017 1701.3952 107.4608 -212098.5238 18048.1781 0.0000 0.0000 34342.1604 -155519.6062 297.8330 -189861.7666 -155427.2490 298.2622 54.5217 89.6177 560639.8314 -5.9391 -5.9412 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4105000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4105000 WRITING COORDINATES TO RESTART FILE AT STEP 4105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4106000 -91.0207 -59.8964 -4.35593 -59.8972 199.104 -102.109 -4.35617 -102.108 211.249 GPRESSURE: 4106000 -70.4779 35.1601 55.3018 -26.1057 279.138 -132.75 -30.8519 -132.938 215.478 PRESSAVG: 4106000 -14.5061 -13.0035 11.6424 -13.0035 9.44082 3.39042 11.6424 3.39038 -4.41707 GPRESSAVG: 4106000 -14.3177 -12.4046 11.7849 -12.9499 9.44713 3.70914 11.6395 3.50319 -4.33424 TIMING: 4106000 CPU: 10751.8, 0.00268498/step Wall: 10751.8, 0.00268498/step, 4.3959 hours remaining, 207.601562 MB of memory in use. ENERGY: 4106000 615.9471 1717.7523 1716.1619 102.6162 -213063.6791 18604.1552 0.0000 0.0000 34800.3467 -155506.6996 301.8067 -190307.0463 -155419.3179 298.6200 106.4442 141.3792 560766.8588 -3.1608 -3.0683 PRESSURE: 4107000 16.49 99.418 76.9343 99.4154 -87.599 -62.8403 76.9337 -62.8402 -66.1914 GPRESSURE: 4107000 44.5074 129.606 -1.43214 65.2992 -40.3587 -55.4351 59.0733 -8.85735 -37.8967 PRESSAVG: 4107000 19.5899 -18.9455 -8.81312 -18.9455 1.66596 3.02034 -8.81319 3.02033 -3.92974 GPRESSAVG: 4107000 19.461 -19.2289 -9.17421 -18.6671 1.86933 2.88362 -8.62235 2.72319 -3.99152 TIMING: 4107000 CPU: 10754.4, 0.00257916/step Wall: 10754.4, 0.00257916/step, 4.22194 hours remaining, 207.601562 MB of memory in use. ENERGY: 4107000 592.1189 1761.2522 1705.6907 101.4202 -212454.0079 18210.5942 0.0000 0.0000 34476.5471 -155606.3847 298.9985 -190082.9318 -155511.2828 298.9669 -45.7668 -11.2493 561747.6818 5.7754 5.7796 PRESSURE: 4108000 -33.74 -7.77401 -38.5058 -7.77343 -164.664 153.861 -38.5063 153.859 -65.9279 GPRESSURE: 4108000 0.156382 -4.49966 0.352598 -100.048 -165.086 161.679 -76.071 131.367 3.62495 PRESSAVG: 4108000 20.1306 7.10555 11.5589 7.10554 -44.5966 0.654967 11.5589 0.654956 -1.08401 GPRESSAVG: 4108000 20.3602 6.96535 11.6636 7.50149 -44.6711 0.469849 11.4271 0.926407 -1.30475 TIMING: 4108000 CPU: 10757, 0.00257878/step Wall: 10757, 0.00257878/step, 4.22061 hours remaining, 207.601562 MB of memory in use. ENERGY: 4108000 614.9747 1755.9646 1725.4565 97.0702 -212345.6140 18280.8454 0.0000 0.0000 34519.1593 -155352.1434 299.3681 -189871.3026 -155256.3349 298.4323 -88.1105 -53.7681 563272.6617 -8.5167 -8.5385 LDB: ============= START OF LOAD BALANCING ============== 10760.9 LDB: ============== END OF LOAD BALANCING =============== 10760.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10760.9 LDB: ============= START OF LOAD BALANCING ============== 10761.2 LDB: Largest compute 5838 load 0.023749 is 19.8% of average load 0.119654 LDB: Average compute 0.001338 is 1.1% of average load 0.119654 LDB: TIME 10761.2 LOAD: AVG 0.119654 MAX 0.162715 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.582 MB LDB: TIME 10761.2 LOAD: AVG 0.119654 MAX 0.162715 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.582 MB LDB: TIME 10761.2 LOAD: AVG 0.119654 MAX 0.162715 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.582 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10761.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10761.2 PRESSURE: 4109000 -288.383 -33.4146 -41.5422 -33.4137 -196.431 111.655 -41.5435 111.656 -109.867 GPRESSURE: 4109000 -217.421 -12.0183 -3.04655 6.26952 -182.937 45.8297 -57.0597 183.123 -92.232 PRESSAVG: 4109000 -14.7473 11.403 22.022 11.403 -7.48369 -1.4667 22.022 -1.46671 27.8159 GPRESSAVG: 4109000 -14.8788 11.4103 21.9544 11.3053 -7.50103 -1.52577 22.0097 -1.739 28.1344 TIMING: 4109000 CPU: 10759.6, 0.0025783/step Wall: 10759.6, 0.0025783/step, 4.21909 hours remaining, 206.191406 MB of memory in use. ENERGY: 4109000 581.5420 1738.5044 1755.7441 110.8030 -212247.4702 18101.5216 0.0000 0.0000 34620.9102 -155338.4450 300.2505 -189959.3551 -155244.5208 299.1400 -198.2270 -164.1967 563569.8428 1.8617 1.9182 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4110000 WRITING COORDINATES TO RESTART FILE AT STEP 4110000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4110000 -71.4532 -91.7733 95.1915 -91.7738 -215.232 -80.4779 95.1925 -80.4799 61.6869 GPRESSURE: 4110000 -43.2942 -45.0537 149.262 -107.444 -211.822 2.44508 54.422 -94.3813 119.608 PRESSAVG: 4110000 -8.73858 -21.6301 11.3886 -21.6301 -15.8275 9.56071 11.3886 9.56066 28.3105 GPRESSAVG: 4110000 -8.71838 -21.3533 11.4622 -21.7525 -15.9242 10.0203 11.4755 9.70758 28.5285 TIMING: 4110000 CPU: 10762.2, 0.0026106/step Wall: 10762.2, 0.0026106/step, 4.27123 hours remaining, 206.191406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4110000 564.4829 1728.7197 1726.9403 94.8468 -212122.8359 18144.3106 0.0000 0.0000 34444.7970 -155418.7386 298.7231 -189863.5357 -155327.0196 299.5453 -74.9994 -45.1696 562030.1852 1.2481 1.2953 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4110000 WRITING VELOCITIES TO RESTART FILE AT STEP 4110000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4111000 -256.598 8.00333 -86.2205 8.00401 122.312 33.7195 -86.2206 33.72 -374.688 GPRESSURE: 4111000 -188.117 -43.5606 -181.39 85.6445 145.195 52.9147 -59.6929 55.9904 -373.792 PRESSAVG: 4111000 -11.2876 -0.128104 25.2644 -0.128125 9.91191 41.9873 25.2644 41.9873 1.39106 GPRESSAVG: 4111000 -11.0922 -0.474418 25.1909 -0.0047568 9.82387 41.8065 25.4168 41.899 1.41746 TIMING: 4111000 CPU: 10764.8, 0.00258216/step Wall: 10764.8, 0.00258216/step, 4.22399 hours remaining, 206.191406 MB of memory in use. ENERGY: 4111000 586.1143 1758.3369 1713.2237 100.1611 -211844.7917 17984.2235 0.0000 0.0000 34346.5665 -155356.1657 297.8712 -189702.7322 -155265.1346 299.1554 -169.6579 -138.9045 561919.2687 0.0051 0.0497 PRESSURE: 4112000 -173.857 -67.7804 4.27636 -67.7798 -180.721 59.6372 4.27582 59.6375 -243.793 GPRESSURE: 4112000 -154.49 -100.79 10.0214 -89.758 -125.793 60.0502 16.3048 128.875 -215.699 PRESSAVG: 4112000 -13.8496 -37.8992 -24.6409 -37.8992 15.3107 -16.763 -24.6409 -16.763 -0.860964 GPRESSAVG: 4112000 -13.6453 -37.3903 -24.7065 -38.3943 15.3558 -16.9084 -24.9149 -16.9324 -1.11453 TIMING: 4112000 CPU: 10767.3, 0.00256917/step Wall: 10767.3, 0.00256917/step, 4.20203 hours remaining, 206.191406 MB of memory in use. ENERGY: 4112000 597.2167 1842.3313 1728.2184 101.2446 -212308.4926 17956.2302 0.0000 0.0000 34655.1749 -155428.0765 300.5476 -190083.2514 -155327.0757 299.0066 -199.4568 -165.3273 560515.2307 0.2001 0.1987 LDB: ============= START OF LOAD BALANCING ============== 10771.3 LDB: ============== END OF LOAD BALANCING =============== 10771.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10771.3 LDB: ============= START OF LOAD BALANCING ============== 10771.5 LDB: Largest compute 5839 load 0.023583 is 19.7% of average load 0.119639 LDB: Average compute 0.001338 is 1.1% of average load 0.119639 LDB: TIME 10771.5 LOAD: AVG 0.119639 MAX 0.163501 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.301 MB LDB: TIME 10771.5 LOAD: AVG 0.119639 MAX 0.163501 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.324 MB LDB: TIME 10771.5 LOAD: AVG 0.119639 MAX 0.163501 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.324 MB LDB: ============== END OF LOAD BALANCING =============== 10771.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10771.5 PRESSURE: 4113000 -60.2652 102.006 43.36 102.006 125.178 86.3176 43.3591 86.317 16.3913 GPRESSURE: 4113000 -18.9192 85.3773 48.7202 124.553 81.0787 39.0604 3.15646 154.903 111.377 PRESSAVG: 4113000 7.24763 -40.0996 -0.206843 -40.0996 -19.8082 1.27017 -0.206854 1.27016 3.70373 GPRESSAVG: 4113000 7.01353 -40.0169 -0.351456 -39.8077 -19.711 1.16587 -0.140211 0.966602 3.5301 TIMING: 4113000 CPU: 10769.9, 0.00257948/step Wall: 10769.9, 0.00257948/step, 4.21817 hours remaining, 208.484375 MB of memory in use. ENERGY: 4113000 606.6055 1758.2963 1745.8702 108.4266 -212522.6186 18242.1536 0.0000 0.0000 34661.8423 -155399.4241 300.6055 -190061.2664 -155298.3237 298.7423 27.1012 57.8456 560780.0285 -2.9523 -3.0558 PRESSURE: 4114000 -303.592 53.5675 -84.8024 53.5664 -88.5629 -116.084 -84.8025 -116.084 -216.873 GPRESSURE: 4114000 -293.814 136.616 -57.36 3.0892 -46.9751 -174.146 -29.9568 4.11546 -166.061 PRESSAVG: 4114000 14.3112 -3.88458 -6.90715 -3.88456 -23.3133 -10.9063 -6.9071 -10.9063 20.8144 GPRESSAVG: 4114000 13.9248 -4.18682 -7.10595 -3.78605 -23.1872 -11.0163 -6.92701 -10.1988 21.0164 TIMING: 4114000 CPU: 10772.5, 0.00255544/step Wall: 10772.5, 0.00255544/step, 4.17815 hours remaining, 208.753906 MB of memory in use. ENERGY: 4114000 606.6173 1786.2156 1738.3373 103.5478 -212054.5302 17987.6555 0.0000 0.0000 34420.7293 -155411.4274 298.5144 -189832.1567 -155317.9287 299.2253 -203.0091 -168.9498 561737.0639 3.9374 3.9180 PRESSURE: 4115000 15.1302 -59.3287 -38.4543 -59.3277 127.079 -25.6572 -38.455 -25.6579 -95.456 GPRESSURE: 4115000 72.778 -34.4854 -90.8977 -56.9902 117.487 -82.3494 4.58042 1.05231 -34.609 PRESSAVG: 4115000 0.367587 -21.166 -19.2568 -21.166 -0.863835 18.4503 -19.2568 18.4502 -5.62921 GPRESSAVG: 4115000 0.39956 -21.1627 -19.0199 -21.3905 -0.639042 18.5826 -19.1059 18.3506 -5.65644 TIMING: 4115000 CPU: 10775, 0.00256474/step Wall: 10775, 0.00256474/step, 4.19264 hours remaining, 208.753906 MB of memory in use. ENERGY: 4115000 609.9913 1795.8328 1723.7836 94.7742 -212815.6354 18487.9616 0.0000 0.0000 34554.9056 -155548.3863 299.6781 -190103.2919 -155451.6903 298.5311 15.5844 51.8852 562662.8890 -2.0418 -1.9653 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4115000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4115000 WRITING COORDINATES TO RESTART FILE AT STEP 4115000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4115000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4116000 -92.7849 -40.5029 126.448 -40.5017 206.889 -39.6191 126.448 -39.6191 83.6594 GPRESSURE: 4116000 -100.704 2.18583 122.091 -86.1528 240.346 92.1234 96.2694 -67.1533 149.551 PRESSAVG: 4116000 10.6151 -4.51943 16.6162 -4.51944 -2.18743 11.0595 16.6163 11.0596 -17.9801 GPRESSAVG: 4116000 10.8023 -4.60717 17.0853 -4.66562 -2.41679 11.5933 16.2536 10.5581 -17.8681 TIMING: 4116000 CPU: 10777.6, 0.00259182/step Wall: 10777.6, 0.00259182/step, 4.23618 hours remaining, 208.753906 MB of memory in use. ENERGY: 4116000 621.9457 1770.8672 1727.1031 98.6973 -212730.6645 18413.0293 0.0000 0.0000 34511.4068 -155587.6150 299.3008 -190099.0219 -155489.7339 298.2450 65.9210 96.3979 560803.1925 -3.1841 -3.1609 LDB: ============= START OF LOAD BALANCING ============== 10781.6 LDB: ============== END OF LOAD BALANCING =============== 10781.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10781.6 LDB: ============= START OF LOAD BALANCING ============== 10781.8 LDB: Largest compute 5838 load 0.026037 is 21.8% of average load 0.119605 LDB: Average compute 0.001344 is 1.1% of average load 0.119605 LDB: TIME 10781.8 LOAD: AVG 0.119605 MAX 0.164887 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.605 MB LDB: TIME 10781.8 LOAD: AVG 0.119605 MAX 0.164887 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.664 MB LDB: TIME 10781.8 LOAD: AVG 0.119605 MAX 0.164887 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.664 MB LDB: ============== END OF LOAD BALANCING =============== 10781.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10781.8 PRESSURE: 4117000 -30.8259 -29.551 183.223 -29.552 -389.84 -102.834 183.222 -102.835 -28.1353 GPRESSURE: 4117000 -26.8005 -69.8796 126.84 -54.9785 -317.728 7.69844 225.454 -169.388 -8.20604 PRESSAVG: 4117000 -1.24395 6.50814 -21.2847 6.5081 -38.572 -15.1262 -21.2846 -15.1262 34.3115 GPRESSAVG: 4117000 -1.18808 6.55019 -21.589 6.92549 -38.6302 -15.3572 -20.8983 -15.0669 34.1428 TIMING: 4117000 CPU: 10780.2, 0.00259376/step Wall: 10780.2, 0.00259376/step, 4.23863 hours remaining, 207.410156 MB of memory in use. ENERGY: 4117000 598.6020 1805.0400 1731.2174 107.8683 -212162.9051 17881.3437 0.0000 0.0000 34351.2155 -155687.6181 297.9116 -190038.8337 -155595.7504 298.3788 -149.6006 -117.5782 560809.2940 -1.8348 -1.8918 PRESSURE: 4118000 -22.7519 -19.3533 -105.528 -19.3551 -110.875 25.662 -105.528 25.6636 -314.506 GPRESSURE: 4118000 -46.8604 -52.011 -102.421 15.8593 -89.069 -44.1011 -79.7436 57.7774 -207.418 PRESSAVG: 4118000 13.8206 10.7992 3.72296 10.7992 -8.16924 35.5057 3.72296 35.5057 -3.85194 GPRESSAVG: 4118000 13.6981 11.189 4.01699 10.703 -8.04884 35.7041 3.96347 35.965 -3.98747 TIMING: 4118000 CPU: 10782.8, 0.00257218/step Wall: 10782.8, 0.00257218/step, 4.20266 hours remaining, 207.613281 MB of memory in use. ENERGY: 4118000 592.5946 1788.7951 1743.7144 99.4938 -212337.8639 18176.9332 0.0000 0.0000 34565.7187 -155370.6142 299.7718 -189936.3329 -155271.5667 299.1051 -149.3776 -114.4491 561639.1030 0.5998 0.5539 PRESSURE: 4119000 -28.4309 -210.193 17.3918 -210.193 79.8116 -84.4288 17.3907 -84.4287 -55.6195 GPRESSURE: 4119000 27.1989 -202.058 -21.8637 -144.022 113.61 -84.3663 100.815 22.0692 -30.6227 PRESSAVG: 4119000 -13.0062 2.75072 -14.7047 2.7507 16.0761 7.98709 -14.7047 7.98707 -0.625285 GPRESSAVG: 4119000 -12.9018 2.68139 -14.584 2.75632 15.8208 7.85686 -14.9275 7.73049 -0.355274 TIMING: 4119000 CPU: 10785.4, 0.00256079/step Wall: 10785.4, 0.00256079/step, 4.18333 hours remaining, 207.613281 MB of memory in use. ENERGY: 4119000 611.4461 1756.1143 1744.4008 103.6465 -212102.2290 18191.2448 0.0000 0.0000 34543.6778 -155151.6986 299.5807 -189695.3765 -155060.8287 299.7690 -1.4129 36.7287 561433.2431 0.8149 0.8546 PRESSURE: 4120000 167.245 -18.7665 -15.9576 -18.7669 2.27582 -84.5864 -15.9583 -84.5867 -204.116 GPRESSURE: 4120000 178.245 -6.94064 -30.3372 -22.5597 38.5402 -100.684 -19.1967 -163.899 -147.815 PRESSAVG: 4120000 46.9452 -12.4014 -16.1007 -12.4014 6.61781 -25.0738 -16.1007 -25.0738 -53.4319 GPRESSAVG: 4120000 47.0046 -12.4316 -16.5249 -12.3365 6.57215 -24.6844 -15.8972 -25.0813 -53.5562 TIMING: 4120000 CPU: 10787.9, 0.00257549/step Wall: 10787.9, 0.00257549/step, 4.20664 hours remaining, 207.613281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4120000 617.2930 1796.3149 1735.3226 117.8402 -212291.7462 18421.3440 0.0000 0.0000 34681.4299 -154922.2016 300.7753 -189603.6315 -154838.0505 299.3377 -11.5320 22.9901 563013.4447 0.0437 0.0068 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4120000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4120000 WRITING COORDINATES TO RESTART FILE AT STEP 4120000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4120000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 10792 LDB: ============== END OF LOAD BALANCING =============== 10792 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10792 LDB: ============= START OF LOAD BALANCING ============== 10792.3 LDB: Largest compute 5838 load 0.024099 is 20.1% of average load 0.119652 LDB: Average compute 0.001339 is 1.1% of average load 0.119652 LDB: TIME 10792.3 LOAD: AVG 0.119652 MAX 0.162752 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.746 MB LDB: TIME 10792.3 LOAD: AVG 0.119652 MAX 0.162752 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.746 MB LDB: TIME 10792.3 LOAD: AVG 0.119652 MAX 0.162752 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.746 MB LDB: ============== END OF LOAD BALANCING =============== 10792.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10792.3 PRESSURE: 4121000 16.4913 -87.5172 26.0295 -87.5177 -262.708 -36.7947 26.0302 -36.7964 -208.503 GPRESSURE: 4121000 106.628 -110.945 56.047 -96.3025 -246.89 -46.8601 25.2153 -124.821 -196.325 PRESSAVG: 4121000 23.178 5.12788 13.0996 5.12784 17.9459 4.33354 13.0996 4.33355 -47.8025 GPRESSAVG: 4121000 23.4046 4.85109 13.1101 5.09252 17.9737 3.47353 13.0488 4.71426 -47.9398 TIMING: 4121000 CPU: 10790.7, 0.00272685/step Wall: 10790.7, 0.00272685/step, 4.4531 hours remaining, 208.222656 MB of memory in use. ENERGY: 4121000 632.5166 1721.7846 1716.0421 100.0089 -211940.9853 18139.8003 0.0000 0.0000 34463.6217 -155167.2111 298.8864 -189630.8328 -155076.4336 300.3095 -151.5732 -112.1959 563107.2206 -2.2262 -2.1872 PRESSURE: 4122000 271.464 42.2016 84.08 42.2013 10.4842 -36.0911 84.0807 -36.0914 220.197 GPRESSURE: 4122000 222.652 12.0153 105.194 38.0758 85.435 -9.77951 54.9312 -51.2614 293.012 PRESSAVG: 4122000 -23.2569 28.441 5.92183 28.441 19.0511 -0.512173 5.92189 -0.512187 3.64428 GPRESSAVG: 4122000 -23.4631 28.245 6.07673 28.1958 19.2641 -0.0227928 5.5477 -1.04688 3.87645 TIMING: 4122000 CPU: 10793.2, 0.00256023/step Wall: 10793.2, 0.00256023/step, 4.18029 hours remaining, 208.292969 MB of memory in use. ENERGY: 4122000 606.6632 1783.4692 1704.4079 98.1980 -212590.3274 18607.6118 0.0000 0.0000 34503.0504 -155286.9269 299.2283 -189789.9773 -155196.5005 299.7507 167.3819 200.3663 561973.1167 -0.1872 -0.1075 PRESSURE: 4123000 116.333 -77.3134 29.1905 -77.3132 149.85 100.384 29.1914 100.385 -162.012 GPRESSURE: 4123000 111.833 -102.408 39.811 -112.505 258.675 127.452 23.7821 67.0635 -165.739 PRESSAVG: 4123000 12.3704 2.95459 -3.12629 2.95459 -26.4775 -1.55562 -3.12632 -1.55558 15.1474 GPRESSAVG: 4123000 12.3302 3.06816 -3.29635 3.05858 -26.5884 -1.56567 -3.08623 -1.04929 15.3551 TIMING: 4123000 CPU: 10795.8, 0.00256729/step Wall: 10795.8, 0.00256729/step, 4.19111 hours remaining, 208.292969 MB of memory in use. ENERGY: 4123000 576.8455 1772.6887 1697.4570 98.4266 -212276.6504 18313.5972 0.0000 0.0000 34293.8353 -155523.8001 297.4139 -189817.6354 -155428.6746 299.3620 34.7238 68.2564 561183.4175 0.3468 0.3656 PRESSURE: 4124000 -4.51033 48.9641 76.1943 48.9636 11.6871 10.9976 76.1946 10.9983 24.4751 GPRESSURE: 4124000 39.1045 52.9462 25.4359 77.9651 50.0359 74.7046 96.3248 -33.9834 29.0698 PRESSAVG: 4124000 42.3246 16.9984 2.87981 16.9984 -4.13691 10.6415 2.87982 10.6415 -21.2294 GPRESSAVG: 4124000 42.3119 16.8118 2.40363 16.7939 -4.12407 10.3906 3.00978 10.5076 -21.4343 TIMING: 4124000 CPU: 10798.4, 0.00257128/step Wall: 10798.4, 0.00257128/step, 4.1969 hours remaining, 208.292969 MB of memory in use. ENERGY: 4124000 594.7251 1778.6643 1719.1992 99.5410 -212544.5349 18268.2893 0.0000 0.0000 34339.4436 -155744.6723 297.8095 -190084.1160 -155657.9654 298.2614 10.5506 39.4034 562503.0814 5.6528 5.5845 LDB: ============= START OF LOAD BALANCING ============== 10802.3 LDB: ============== END OF LOAD BALANCING =============== 10802.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10802.3 LDB: ============= START OF LOAD BALANCING ============== 10802.5 LDB: Largest compute 5839 load 0.024580 is 20.5% of average load 0.119687 LDB: Average compute 0.001340 is 1.1% of average load 0.119687 LDB: TIME 10802.6 LOAD: AVG 0.119687 MAX 0.164171 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.453 MB LDB: TIME 10802.6 LOAD: AVG 0.119687 MAX 0.164171 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.512 MB LDB: TIME 10802.6 LOAD: AVG 0.119687 MAX 0.164171 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.512 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10802.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10802.6 PRESSURE: 4125000 134.842 -71.7523 -75.5499 -71.7528 -33.5138 46.3142 -75.5493 46.3141 105.407 GPRESSURE: 4125000 193.111 -111.676 -58.8893 -58.1853 -3.98775 68.9459 -90.4164 71.3735 118.089 PRESSAVG: 4125000 -10.2392 17.8987 3.28488 17.8986 11.3562 28.3589 3.28488 28.3589 8.71471 GPRESSAVG: 4125000 -10.1301 18.1174 3.41343 17.9965 11.5367 28.4189 3.46721 28.313 8.50887 TIMING: 4125000 CPU: 10801, 0.00259158/step Wall: 10801, 0.00259158/step, 4.22932 hours remaining, 207.949219 MB of memory in use. ENERGY: 4125000 631.7732 1747.8106 1732.3242 102.6765 -212598.1027 18291.6940 0.0000 0.0000 34390.6846 -155701.1396 298.2539 -190091.8242 -155613.2687 297.8366 68.9117 102.4042 559492.7752 3.2772 3.3052 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4125000 WRITING VELOCITIES TO RESTART FILE AT STEP 4125000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4125000 WRITING COORDINATES TO RESTART FILE AT STEP 4125000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4126000 -231.861 156.655 64.3449 156.655 -93.8327 13.9085 64.3451 13.9106 235.92 GPRESSURE: 4126000 -171.181 102.454 109.265 206.491 -58.9131 -6.26893 55.2952 8.24196 240.756 PRESSAVG: 4126000 -16.6398 37.553 40.2704 37.553 -2.57656 13.8727 40.2704 13.8726 20.9675 GPRESSAVG: 4126000 -16.759 37.8256 40.4777 37.8632 -2.60492 13.8581 40.0225 13.4161 21.0258 TIMING: 4126000 CPU: 10803.6, 0.00263217/step Wall: 10803.6, 0.00263217/step, 4.29482 hours remaining, 208.035156 MB of memory in use. ENERGY: 4126000 646.8620 1768.8107 1722.0446 96.0456 -212865.4273 18359.1043 0.0000 0.0000 34470.1464 -155802.4137 298.9430 -190272.5601 -155705.7866 298.2880 -29.9243 3.5539 560105.4057 0.5837 0.5540 PRESSURE: 4127000 19.9193 107.868 93.9921 107.868 -230.838 180.649 93.9919 180.648 -19.1146 GPRESSURE: 4127000 60.9244 78.5374 123.243 126.655 -197.633 212.333 87.6701 198.615 4.1964 PRESSAVG: 4127000 -40.2317 -8.19199 14.1114 -8.192 3.5585 -12.1514 14.1114 -12.1514 34.8113 GPRESSAVG: 4127000 -39.9164 -8.05487 14.5152 -8.19027 3.66736 -12.2819 13.8355 -11.6377 34.5062 TIMING: 4127000 CPU: 10806.2, 0.00256788/step Wall: 10806.2, 0.00256788/step, 4.18921 hours remaining, 208.035156 MB of memory in use. ENERGY: 4127000 624.7327 1840.3464 1717.4422 89.3132 -212617.0954 18246.9005 0.0000 0.0000 34475.6508 -155622.7096 298.9907 -190098.3604 -155528.2924 297.8117 -76.6777 -44.1708 561478.9753 -0.6206 -0.5809 PRESSURE: 4128000 -206.554 -79.1388 107.955 -79.1385 139.4 28.8028 107.954 28.8015 -82.4027 GPRESSURE: 4128000 -121.178 -141.696 47.375 -121.284 126.795 -1.27054 122.539 26.3861 -42.8284 PRESSAVG: 4128000 -21.4726 -14.9465 29.2824 -14.9464 12.4053 -16.2114 29.2824 -16.2115 28.4396 GPRESSAVG: 4128000 -21.5562 -15.111 29.1791 -14.6447 12.1325 -16.0925 29.6117 -16.2884 28.6359 TIMING: 4128000 CPU: 10808.7, 0.00257478/step Wall: 10808.7, 0.00257478/step, 4.19974 hours remaining, 208.035156 MB of memory in use. ENERGY: 4128000 598.2136 1819.8788 1682.5452 94.2614 -212669.6422 18391.5005 0.0000 0.0000 34593.7560 -155489.4867 300.0150 -190083.2427 -155395.9825 298.7632 -49.8523 -12.4039 561358.8502 6.4574 6.4041 LDB: ============= START OF LOAD BALANCING ============== 10812.7 LDB: ============== END OF LOAD BALANCING =============== 10812.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10812.7 LDB: ============= START OF LOAD BALANCING ============== 10812.9 LDB: Largest compute 5839 load 0.024433 is 20.4% of average load 0.119643 LDB: Average compute 0.001342 is 1.1% of average load 0.119643 LDB: TIME 10812.9 LOAD: AVG 0.119643 MAX 0.160795 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.316 MB LDB: TIME 10812.9 LOAD: AVG 0.119643 MAX 0.160795 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.52 MB LDB: TIME 10812.9 LOAD: AVG 0.119643 MAX 0.160795 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.52 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10812.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10812.9 PRESSURE: 4129000 -87.2156 14.0161 6.09862 14.0163 -25.98 -120.663 6.09849 -120.662 12.3357 GPRESSURE: 4129000 -91.3253 -64.1318 -28.6938 71.9552 -4.70477 -122.02 -41.5732 -144.112 93.9139 PRESSAVG: 4129000 -25.1219 32.2449 10.5151 32.2449 1.59042 4.03712 10.5151 4.03712 30.6349 GPRESSAVG: 4129000 -25.1558 32.1115 10.1828 32.1445 1.76587 4.10865 10.3011 4.23097 30.408 TIMING: 4129000 CPU: 10811.3, 0.0025847/step Wall: 10811.3, 0.0025847/step, 4.21522 hours remaining, 208.617188 MB of memory in use. ENERGY: 4129000 613.3211 1800.5509 1707.0098 97.7723 -212488.3778 18313.5753 0.0000 0.0000 34737.2797 -155218.8686 301.2597 -189956.1483 -155124.1663 299.2110 -33.6200 -0.7054 563031.2010 2.3678 2.3394 PRESSURE: 4130000 95.0506 58.2997 -85.1893 58.3 40.7698 -56.9068 -85.1902 -56.9074 -65.823 GPRESSURE: 4130000 147.97 31.3707 -102.713 59.3206 34.5315 -21.1651 -90.5152 12.1901 2.41478 PRESSAVG: 4130000 3.6049 3.4191 24.8163 3.41908 -29.5121 -22.1598 24.8163 -22.1598 25.0168 GPRESSAVG: 4130000 3.76087 3.3163 24.8388 3.31854 -29.8963 -21.9584 24.8976 -22.4658 25.0831 TIMING: 4130000 CPU: 10813.9, 0.00257432/step Wall: 10813.9, 0.00257432/step, 4.19757 hours remaining, 208.628906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4130000 613.9839 1787.4864 1706.7365 91.5522 -212721.5019 18568.4951 0.0000 0.0000 34449.3010 -155503.9469 298.7622 -189953.2478 -155407.7489 299.2678 23.3325 61.6387 562056.1470 -0.2968 -0.3508 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4130000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4130000 WRITING COORDINATES TO RESTART FILE AT STEP 4130000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4130000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4131000 -301.349 37.4267 -114.557 37.4261 88.962 120.155 -114.558 120.155 -97.4266 GPRESSURE: 4131000 -196.494 85.3884 -198.186 21.2797 107.169 27.2957 -7.53284 188.063 -117.2 PRESSAVG: 4131000 13.6222 18.4665 -17.5144 18.4666 3.53181 2.41773 -17.5145 2.41775 -15.9298 GPRESSAVG: 4131000 13.591 18.5389 -17.7893 18.6465 3.84686 2.52496 -17.2288 2.59364 -16.1442 TIMING: 4131000 CPU: 10818.9, 0.00502733/step Wall: 10818.9, 0.00502733/step, 8.19595 hours remaining, 208.957031 MB of memory in use. ENERGY: 4131000 575.1030 1800.3549 1738.2088 111.8525 -212523.2061 18302.8394 0.0000 0.0000 34378.5914 -155616.2562 298.1490 -189994.8476 -155517.9382 298.4536 -103.2713 -68.8417 561899.9612 0.4081 0.4312 PRESSURE: 4132000 -146.116 -6.42212 -7.80146 -6.42193 -19.2952 -72.0893 -7.80094 -72.0889 54.0347 GPRESSURE: 4132000 -108.54 22.8626 -48.3952 -19.7137 -6.86239 -34.0349 -25.6577 -106.559 107.508 PRESSAVG: 4132000 -1.97008 -11.0466 0.0471675 -11.0466 19.1244 -11.0916 0.0471881 -11.0916 -3.43401 GPRESSAVG: 4132000 -2.27592 -11.1542 0.170668 -10.8519 19.0797 -11.1959 0.217083 -10.9965 -3.28465 TIMING: 4132000 CPU: 10821.5, 0.0025612/step Wall: 10821.5, 0.0025612/step, 4.17475 hours remaining, 208.957031 MB of memory in use. ENERGY: 4132000 571.2170 1751.5629 1709.1435 93.6676 -212320.8057 18153.1475 0.0000 0.0000 34589.3028 -155452.7643 299.9764 -190042.0672 -155356.6199 298.5371 -37.1254 -2.6312 561765.7153 4.5734 4.5064 LDB: ============= START OF LOAD BALANCING ============== 10825.4 LDB: ============== END OF LOAD BALANCING =============== 10825.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10825.4 LDB: ============= START OF LOAD BALANCING ============== 10825.7 LDB: Largest compute 5839 load 0.024583 is 20.5% of average load 0.119637 LDB: Average compute 0.001339 is 1.1% of average load 0.119637 LDB: TIME 10825.7 LOAD: AVG 0.119637 MAX 0.162247 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.035 MB LDB: TIME 10825.7 LOAD: AVG 0.119637 MAX 0.162247 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.035 MB LDB: TIME 10825.7 LOAD: AVG 0.119637 MAX 0.162247 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.035 MB LDB: ============== END OF LOAD BALANCING =============== 10825.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10825.7 PRESSURE: 4133000 -180.64 46.655 181.412 46.6559 136.696 14.5694 181.411 14.57 161.577 GPRESSURE: 4133000 -113.039 127.378 204.82 21.5462 187.504 34.4924 132.748 25.3752 135.847 PRESSAVG: 4133000 -47.7143 -17.0833 -5.68133 -17.0833 14.4577 -0.00191493 -5.68129 -0.00194096 49.0867 GPRESSAVG: 4133000 -47.5398 -17.1505 -5.7831 -17.3019 14.5724 0.231735 -5.85923 -0.0341538 48.8135 TIMING: 4133000 CPU: 10824.1, 0.00258354/step Wall: 10824.1, 0.00258354/step, 4.21046 hours remaining, 206.703125 MB of memory in use. ENERGY: 4133000 611.3678 1788.9649 1722.8571 89.0812 -212729.5756 18390.4230 0.0000 0.0000 34284.4319 -155842.4497 297.3324 -190126.8816 -155756.8424 297.9233 39.2109 70.1038 561169.2996 5.2767 5.2820 PRESSURE: 4134000 70.6695 52.1394 143.898 52.1396 6.77209 -125.631 143.898 -125.634 -107.043 GPRESSURE: 4134000 19.734 -47.8067 32.6096 108.98 27.064 -100.85 209.964 -143 36.3693 PRESSAVG: 4134000 -24.0149 -20.5464 1.20096 -20.5464 1.12513 21.5061 1.20096 21.506 24.1512 GPRESSAVG: 4134000 -23.9185 -20.4095 0.943963 -20.6271 1.20629 20.9649 1.21284 21.8227 24.061 TIMING: 4134000 CPU: 10826.6, 0.002565/step Wall: 10826.6, 0.002565/step, 4.17953 hours remaining, 206.703125 MB of memory in use. ENERGY: 4134000 616.7686 1793.6532 1733.9367 108.4583 -212814.5474 18453.3361 0.0000 0.0000 34262.9456 -155845.4488 297.1460 -190108.3945 -155751.5290 297.6475 -9.8671 27.7224 560389.2254 0.4205 0.4496 PRESSURE: 4135000 -126.472 -182.958 14.1313 -182.957 -135.313 73.4139 14.1323 73.4126 -103.617 GPRESSURE: 4135000 -48.4437 -98.8317 13.7913 -228.674 -133.115 80.5055 21.886 50.6188 -91.005 PRESSAVG: 4135000 35.9284 -36.9624 -10.4689 -36.9624 -41.2065 15.7683 -10.469 15.7683 5.29518 GPRESSAVG: 4135000 35.8937 -37.163 -10.0344 -36.4513 -41.4162 16.1491 -10.7143 15.4649 5.26657 TIMING: 4135000 CPU: 10829.2, 0.00256833/step Wall: 10829.2, 0.00256833/step, 4.18423 hours remaining, 206.886719 MB of memory in use. ENERGY: 4135000 603.0255 1827.1318 1708.5478 105.3125 -212527.9913 18339.3669 0.0000 0.0000 34318.6892 -155625.9176 297.6295 -189944.6067 -155530.4868 298.1808 -121.8007 -90.8547 564221.4175 0.0057 -0.0853 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4135000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4135000 WRITING COORDINATES TO RESTART FILE AT STEP 4135000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4135000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4136000 1.05067 41.6782 -99.3737 41.6777 18.7635 33.8331 -99.3751 33.8336 -177.947 GPRESSURE: 4136000 22.8964 18.8241 -122.405 124.49 97.9896 9.0283 -105.104 84.4603 -198.992 PRESSAVG: 4136000 26.075 1.22974 4.27387 1.22968 -13.5328 -12.4266 4.27389 -12.4266 -2.38517 GPRESSAVG: 4136000 26.0574 1.42771 3.84727 0.484771 -13.4427 -12.4678 4.45564 -11.9005 -2.36388 TIMING: 4136000 CPU: 10831.8, 0.00264963/step Wall: 10831.8, 0.00264963/step, 4.31596 hours remaining, 207.011719 MB of memory in use. ENERGY: 4136000 624.7634 1823.9099 1719.4028 106.6532 -212475.2804 18515.5994 0.0000 0.0000 34578.8807 -155106.0711 299.8860 -189684.9518 -155010.6648 299.0707 -52.7110 -26.0354 563981.6298 3.3857 3.4169 LDB: ============= START OF LOAD BALANCING ============== 10835.8 LDB: ============== END OF LOAD BALANCING =============== 10835.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10835.8 LDB: ============= START OF LOAD BALANCING ============== 10836 LDB: Largest compute 5838 load 0.023942 is 20.0% of average load 0.119614 LDB: Average compute 0.001341 is 1.1% of average load 0.119614 LDB: TIME 10836 LOAD: AVG 0.119614 MAX 0.162928 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.199 MB LDB: TIME 10836 LOAD: AVG 0.119614 MAX 0.162928 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.359 MB LDB: TIME 10836 LOAD: AVG 0.119614 MAX 0.162928 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.359 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10836 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10836 PRESSURE: 4137000 -70.8891 64.0695 -83.2394 64.0684 256.867 98.2811 -83.2397 98.2801 -442.483 GPRESSURE: 4137000 -39.7793 102.437 38.3122 75.9274 288.755 83.3375 -94.4198 61.1938 -404.971 PRESSAVG: 4137000 39.3933 -13.0542 -22.8646 -13.0543 0.0710313 41.3862 -22.8646 41.3862 -31.642 GPRESSAVG: 4137000 39.2645 -12.9252 -22.7074 -12.7915 0.0333895 41.6864 -22.4458 41.0211 -31.5961 TIMING: 4137000 CPU: 10834.4, 0.00257513/step Wall: 10834.4, 0.00257513/step, 4.19389 hours remaining, 208.445312 MB of memory in use. ENERGY: 4137000 629.4230 1761.6113 1720.9929 88.6341 -212187.0113 18095.1491 0.0000 0.0000 34629.2664 -155261.9346 300.3230 -189891.2010 -155164.1882 300.2471 -85.5016 -51.9984 561449.0241 2.6074 2.5673 PRESSURE: 4138000 -144.025 141.98 6.7076 141.979 76.2501 -51.215 6.70735 -51.2154 -24.8555 GPRESSURE: 4138000 -151.72 77.4431 55.3369 227.079 116.297 -76.1344 -57.9492 15.7961 37.8854 PRESSAVG: 4138000 11.417 32.7931 3.31928 32.7931 27.7618 -7.91866 3.31933 -7.91872 -33.2408 GPRESSAVG: 4138000 11.2249 32.0941 3.0224 33.3393 27.7368 -8.44559 3.09031 -7.65699 -33.023 TIMING: 4138000 CPU: 10837, 0.00256292/step Wall: 10837, 0.00256292/step, 4.17329 hours remaining, 208.515625 MB of memory in use. ENERGY: 4138000 631.7174 1798.4340 1716.7555 89.6306 -212633.9587 18402.2700 0.0000 0.0000 34328.8324 -155666.3189 297.7174 -189995.1513 -155576.1020 298.6862 -30.8767 0.8207 560722.4196 1.9793 1.9796 PRESSURE: 4139000 169.362 19.6999 -83.8534 19.6999 -102.147 -50.3517 -83.8534 -50.3529 -81.5802 GPRESSURE: 4139000 149.118 50.4242 -148.58 16.5609 -92.2429 -74.6051 -131.258 -19.7999 25.5811 PRESSAVG: 4139000 -5.89831 8.31368 -4.78678 8.31367 30.2638 -7.46037 -4.78682 -7.46044 2.47185 GPRESSAVG: 4139000 -5.95598 8.67859 -4.36185 8.01729 30.2218 -7.35527 -4.53511 -7.57591 2.29464 TIMING: 4139000 CPU: 10839.5, 0.00256782/step Wall: 10839.5, 0.00256782/step, 4.18056 hours remaining, 208.515625 MB of memory in use. ENERGY: 4139000 595.0045 1779.8215 1712.2191 101.5454 -212971.8783 18565.2059 0.0000 0.0000 34438.9524 -155779.1295 298.6725 -190218.0819 -155682.0169 297.6744 -4.7885 27.4854 562166.3989 8.9458 8.8535 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4140000 WRITING COORDINATES TO RESTART FILE AT STEP 4140000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4140000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4140000 25.8908 -40.5814 -51.2153 -40.5823 -76.5399 -27.2402 -51.2158 -27.2398 112.218 GPRESSURE: 4140000 26.6757 -66.9008 -76.6618 6.41818 -14.0908 132.915 -103.28 -39.3127 151.153 PRESSAVG: 4140000 -20.5005 -9.92269 -15.4096 -9.92265 -6.43013 20.5629 -15.4097 20.563 22.3616 GPRESSAVG: 4140000 -20.4109 -10.0199 -15.3747 -9.95618 -6.57324 20.3838 -15.4595 20.2039 22.169 TIMING: 4140000 CPU: 10842.2, 0.00261787/step Wall: 10842.2, 0.00261787/step, 4.26131 hours remaining, 208.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4140000 580.2429 1757.0525 1675.5013 91.3437 -212567.4159 18423.6500 0.0000 0.0000 34482.0371 -155557.5885 299.0461 -190039.6255 -155457.6688 298.1927 20.5230 54.5793 561048.3889 -1.5230 -1.6051 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4140000 LDB: ============= START OF LOAD BALANCING ============== 10846.1 LDB: ============== END OF LOAD BALANCING =============== 10846.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10846.1 LDB: ============= START OF LOAD BALANCING ============== 10846.4 LDB: Largest compute 5839 load 0.024450 is 20.4% of average load 0.119706 LDB: Average compute 0.001341 is 1.1% of average load 0.119706 LDB: TIME 10846.4 LOAD: AVG 0.119706 MAX 0.162732 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.645 MB LDB: TIME 10846.4 LOAD: AVG 0.119706 MAX 0.162732 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.848 MB LDB: TIME 10846.4 LOAD: AVG 0.119706 MAX 0.162732 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.848 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10846.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10846.4 PRESSURE: 4141000 -30.404 -23.3553 -39.0594 -23.3555 319.099 -59.5746 -39.0598 -59.5724 140.539 GPRESSURE: 4141000 107.97 -52.5663 -67.7443 -54.3838 321.022 -80.5259 -13.8543 -144.236 95.2161 PRESSAVG: 4141000 -14.0304 -24.6645 6.73139 -24.6645 27.7763 -4.48194 6.73136 -4.48197 -2.2921 GPRESSAVG: 4141000 -14.1229 -24.5983 6.52871 -24.5588 27.86 -4.50258 6.86357 -4.07274 -2.28403 TIMING: 4141000 CPU: 10844.8, 0.00258416/step Wall: 10844.8, 0.00258416/step, 4.20572 hours remaining, 206.683594 MB of memory in use. ENERGY: 4141000 611.7778 1797.3946 1713.4224 97.6090 -212660.6657 18481.9754 0.0000 0.0000 34546.4608 -155412.0257 299.6048 -189958.4865 -155322.0437 298.6536 143.0779 174.7360 560587.7463 3.8179 3.8177 PRESSURE: 4142000 94.2647 -26.3782 44.4388 -26.3773 -127.656 79.4182 44.4391 79.4196 171.204 GPRESSURE: 4142000 79.082 -21.7854 47.6434 12.8952 -27.644 117.56 -31.4645 119.194 179.394 PRESSAVG: 4142000 5.69991 2.49133 1.89576 2.49133 -24.273 22.5462 1.89574 22.5463 30.6752 GPRESSAVG: 4142000 5.47931 2.47707 1.90587 2.39849 -24.0261 22.375 2.21952 22.3945 30.563 TIMING: 4142000 CPU: 10847.3, 0.00256461/step Wall: 10847.3, 0.00256461/step, 4.17319 hours remaining, 207.089844 MB of memory in use. ENERGY: 4142000 596.4220 1781.4076 1704.5254 115.4463 -212481.2935 18248.7520 0.0000 0.0000 34414.8579 -155619.8824 298.4635 -190034.7403 -155522.1816 299.2992 45.9374 76.9440 560664.9287 4.0340 4.0054 PRESSURE: 4143000 5.13122 33.4754 165.121 33.4752 83.9962 -102.458 165.122 -102.457 228.083 GPRESSURE: 4143000 3.66816 53.5676 136.038 38.2508 117.94 -136.301 125.913 -65.2039 296.409 PRESSAVG: 4143000 53.4987 5.54281 28.6608 5.54282 -12.4082 2.19964 28.6608 2.19963 -6.57634 GPRESSAVG: 4143000 53.8138 5.25469 28.7976 5.5748 -12.8095 2.14742 28.4047 2.69909 -6.21923 TIMING: 4143000 CPU: 10849.9, 0.00257029/step Wall: 10849.9, 0.00257029/step, 4.18172 hours remaining, 207.089844 MB of memory in use. ENERGY: 4143000 577.2440 1789.3766 1701.8278 97.7634 -212521.8400 18290.9273 0.0000 0.0000 34671.2300 -155393.4709 300.6869 -190064.7009 -155296.2810 299.0434 105.7367 139.3390 560363.3186 11.5047 11.5950 PRESSURE: 4144000 129.825 -105.228 -109.701 -105.229 11.3723 -169.021 -109.701 -169.023 127.881 GPRESSURE: 4144000 141.899 -101.648 -190.86 -15.347 21.6047 -198.248 -87.4938 -179.365 206.652 PRESSAVG: 4144000 -4.39265 -11.5324 0.315602 -11.5324 -24.6909 -59.7268 0.315572 -59.7269 33.2349 GPRESSAVG: 4144000 -4.52854 -11.1062 -0.189121 -11.4689 -24.6454 -59.8399 0.882882 -59.6766 33.0183 TIMING: 4144000 CPU: 10852.4, 0.00255703/step Wall: 10852.4, 0.00255703/step, 4.15943 hours remaining, 207.089844 MB of memory in use. ENERGY: 4144000 594.7809 1789.6530 1720.8081 111.3989 -212440.7975 18334.3520 0.0000 0.0000 34463.9379 -155425.8666 298.8891 -189889.8045 -155327.7324 298.8077 89.6927 123.3851 560330.9000 1.3838 1.2814 LDB: ============= START OF LOAD BALANCING ============== 10856.4 LDB: ============== END OF LOAD BALANCING =============== 10856.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10856.4 LDB: ============= START OF LOAD BALANCING ============== 10856.6 LDB: Largest compute 5838 load 0.023312 is 19.5% of average load 0.119591 LDB: Average compute 0.001340 is 1.1% of average load 0.119591 LDB: TIME 10856.6 LOAD: AVG 0.119591 MAX 0.16206 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.453 MB LDB: TIME 10856.6 LOAD: AVG 0.119591 MAX 0.16206 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.656 MB LDB: TIME 10856.6 LOAD: AVG 0.119591 MAX 0.16206 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.656 MB LDB: ============== END OF LOAD BALANCING =============== 10856.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10856.6 PRESSURE: 4145000 -42.6211 94.421 -122.078 94.4215 84.3998 -87.9893 -122.077 -87.9891 -118.083 GPRESSURE: 4145000 -0.433359 69.4973 -33.4261 132.434 100.821 -45.9987 -49.5229 -84.8495 -81.2089 PRESSAVG: 4145000 -8.62637 2.68236 -32.6068 2.68236 13.6356 2.94324 -32.6069 2.94324 5.13339 GPRESSAVG: 4145000 -8.53161 2.75885 -31.7821 2.29954 13.5105 3.14613 -32.8807 3.25409 5.16187 TIMING: 4145000 CPU: 10855, 0.00258598/step Wall: 10855, 0.00258598/step, 4.20581 hours remaining, 207.511719 MB of memory in use. ENERGY: 4145000 595.4634 1770.2407 1696.1843 95.3072 -212267.9762 18290.4226 0.0000 0.0000 34496.9793 -155323.3787 299.1757 -189820.3580 -155225.9776 299.2531 -25.4349 6.3930 562132.1253 3.3809 3.3803 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4145000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4145000 WRITING COORDINATES TO RESTART FILE AT STEP 4145000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4145000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4146000 -22.799 -8.66739 -130.769 -8.66602 -110.54 160.559 -130.769 160.559 -61.5831 GPRESSURE: 4146000 61.0952 -16.3887 -146.039 -4.10039 -63.0155 172.078 -110.177 173.779 -80.5303 PRESSAVG: 4146000 49.3698 16.5082 -18.1647 16.5082 26.0061 10.8123 -18.1647 10.8123 -56.1858 GPRESSAVG: 4146000 49.5576 16.3723 -18.8261 16.804 26.0018 11.0186 -17.8108 10.2721 -56.4494 TIMING: 4146000 CPU: 10859.3, 0.00424259/step Wall: 10859.3, 0.00424259/step, 6.89892 hours remaining, 207.511719 MB of memory in use. ENERGY: 4146000 643.2558 1779.3918 1713.7641 98.0480 -212814.1959 18394.3320 0.0000 0.0000 34355.7423 -155829.6618 297.9508 -190185.4041 -155735.2584 298.5378 -64.9742 -27.4836 561424.9761 6.3967 6.3700 PRESSURE: 4147000 118.457 15.1323 -3.29437 15.1329 13.6444 69.3007 -3.29477 69.299 -295.243 GPRESSURE: 4147000 134.314 -78.2264 111.823 14.7664 29.3606 124.789 -57.7178 83.7783 -237.76 PRESSAVG: 4147000 18.0263 -1.20813 8.8179 -1.20815 22.3916 7.12525 8.81786 7.12527 -37.2832 GPRESSAVG: 4147000 18.0378 -1.07125 8.89817 -1.39625 22.3038 6.70215 8.6571 7.07025 -37.2153 TIMING: 4147000 CPU: 10861.8, 0.00256282/step Wall: 10861.8, 0.00256282/step, 4.16672 hours remaining, 207.511719 MB of memory in use. ENERGY: 4147000 588.3169 1755.5819 1688.3906 104.9262 -212475.5439 18275.4964 0.0000 0.0000 34405.0029 -155657.8291 298.3780 -190062.8320 -155569.9557 298.1705 -54.3806 -24.6953 561761.5780 1.0449 1.0421 PRESSURE: 4148000 -90.9508 -59.4799 -15.8284 -59.4788 41.8517 12.2066 -15.8275 12.2048 86.5044 GPRESSURE: 4148000 -37.0685 -85.8446 -3.88156 -20.496 42.3084 3.80578 -11.2881 -81.5672 133.292 PRESSAVG: 4148000 42.378 14.7383 1.22144 14.7383 7.22318 6.73633 1.22144 6.73632 -39.5788 GPRESSAVG: 4148000 42.4104 14.5172 1.22066 14.8613 7.23855 6.96512 1.1587 6.80049 -39.6294 TIMING: 4148000 CPU: 10864.4, 0.00256812/step Wall: 10864.4, 0.00256812/step, 4.17462 hours remaining, 207.511719 MB of memory in use. ENERGY: 4148000 595.2655 1813.7203 1721.2125 116.7792 -212235.9478 18255.2886 0.0000 0.0000 34417.6487 -155316.0331 298.4877 -189733.6818 -155215.2489 299.1852 12.4684 46.1772 561737.5354 3.3408 3.3399 LDB: ============= START OF LOAD BALANCING ============== 10868.3 LDB: ============== END OF LOAD BALANCING =============== 10868.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10868.3 LDB: ============= START OF LOAD BALANCING ============== 10868.6 LDB: Largest compute 5839 load 0.023604 is 19.7% of average load 0.119673 LDB: Average compute 0.001340 is 1.1% of average load 0.119673 LDB: TIME 10868.6 LOAD: AVG 0.119673 MAX 0.158454 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.992 MB LDB: TIME 10868.6 LOAD: AVG 0.119673 MAX 0.158454 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.195 MB LDB: TIME 10868.6 LOAD: AVG 0.119673 MAX 0.158454 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.195 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10868.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10868.6 PRESSURE: 4149000 -99.4022 -40.7324 -197.433 -40.7323 -131.162 3.97098 -197.434 3.97037 179.524 GPRESSURE: 4149000 -52.3273 -26.3706 -173.522 14.6052 -76.0998 -17.8544 -216.495 60.3918 174.042 PRESSAVG: 4149000 -40.418 -2.94727 21.5238 -2.94727 16.7101 19.5596 21.5238 19.5595 34.9248 GPRESSAVG: 4149000 -40.2802 -2.95894 21.698 -2.92677 16.4952 19.9808 21.2409 19.5321 35.0101 TIMING: 4149000 CPU: 10867, 0.00258335/step Wall: 10867, 0.00258335/step, 4.19866 hours remaining, 206.546875 MB of memory in use. ENERGY: 4149000 611.5397 1829.0544 1705.7180 104.3643 -211904.4314 18153.8325 0.0000 0.0000 34492.1456 -155007.7769 299.1338 -189499.9226 -154914.5293 299.4300 -17.0134 15.2049 561749.1981 3.7390 3.7417 PRESSURE: 4150000 -200.668 -70.2468 142.057 -70.2462 -468.835 197.2 142.057 197.199 -183.821 GPRESSURE: 4150000 -231.085 -56.561 179.299 -102.783 -406.832 141.011 121.008 151.054 -137.979 PRESSAVG: 4150000 -34.7393 -20.4941 30.6045 -20.4942 -20.6921 -1.1254 30.6045 -1.12541 70.6642 GPRESSAVG: 4150000 -35.1095 -20.4623 29.9796 -20.7356 -20.3972 -1.51902 31.2843 -1.10143 70.5818 TIMING: 4150000 CPU: 10869.6, 0.00256765/step Wall: 10869.6, 0.00256765/step, 4.17243 hours remaining, 206.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4150000 632.7892 1805.2470 1703.3949 92.0092 -211512.9179 17797.1636 0.0000 0.0000 34522.3260 -154959.9880 299.3955 -189482.3140 -154862.3889 300.1118 -284.4413 -258.6321 563214.7886 5.0776 5.0251 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4150000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4150000 WRITING COORDINATES TO RESTART FILE AT STEP 4150000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4150000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4151000 -147.02 -79.0861 -46.0757 -79.0854 -64.014 39.6081 -46.0741 39.6075 -121.187 GPRESSURE: 4151000 -100.384 -100.247 -132.477 -125.04 -53.1982 150.877 6.33198 0.283245 -83.17 PRESSAVG: 4151000 -4.45313 -20.841 21.2684 -20.841 -23.8921 -15.6715 21.2684 -15.6715 27.9406 GPRESSAVG: 4151000 -4.59045 -21.5659 21.6376 -20.4942 -24.105 -15.7519 20.7491 -15.7246 28.3592 TIMING: 4151000 CPU: 10872.2, 0.00264839/step Wall: 10872.2, 0.00264839/step, 4.3029 hours remaining, 206.859375 MB of memory in use. ENERGY: 4151000 618.1391 1806.8664 1689.5026 108.1043 -212217.2869 18151.6381 0.0000 0.0000 34597.3385 -155245.6980 300.0461 -189843.0365 -155155.3195 299.3606 -110.7403 -78.9174 560444.4092 -0.1349 -0.1121 PRESSURE: 4152000 -94.5556 -98.0282 12.0224 -98.0288 -475.592 41.0258 12.0227 41.0261 -87.4138 GPRESSURE: 4152000 -96.3803 -88.3594 49.1118 -68.5892 -385.136 30.1002 -26.0388 -40.1099 -75.9437 PRESSAVG: 4152000 4.82133 -16.874 3.28935 -16.8739 -5.42324 9.39833 3.28938 9.39831 6.35986 GPRESSAVG: 4152000 4.8477 -16.8126 2.89583 -16.9032 -5.05231 9.2402 3.48753 9.79236 6.13378 TIMING: 4152000 CPU: 10874.8, 0.00257109/step Wall: 10874.8, 0.00257109/step, 4.1766 hours remaining, 206.859375 MB of memory in use. ENERGY: 4152000 609.0416 1772.1205 1740.2345 98.1954 -211717.3320 17954.3419 0.0000 0.0000 34330.9739 -155212.4243 297.7360 -189543.3981 -155119.2045 298.9243 -219.1871 -185.8200 563227.3909 1.9193 1.9764 LDB: ============= START OF LOAD BALANCING ============== 10878.7 LDB: ============== END OF LOAD BALANCING =============== 10878.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10878.7 LDB: ============= START OF LOAD BALANCING ============== 10879 LDB: Largest compute 5839 load 0.023584 is 19.7% of average load 0.119608 LDB: Average compute 0.001345 is 1.1% of average load 0.119608 LDB: TIME 10879 LOAD: AVG 0.119608 MAX 0.162482 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.398 MB LDB: TIME 10879 LOAD: AVG 0.119608 MAX 0.162482 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.398 MB LDB: TIME 10879 LOAD: AVG 0.119608 MAX 0.162482 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.398 MB LDB: ============== END OF LOAD BALANCING =============== 10879 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10879 PRESSURE: 4153000 -64.1264 -35.35 -112.394 -35.35 -137.808 -25.2288 -112.393 -25.2311 201.58 GPRESSURE: 4153000 32.1696 -30.3955 -75.8769 -53.719 -145.892 11.2144 -46.9822 -20.5523 220.067 PRESSAVG: 4153000 34.6995 -26.4483 7.39483 -26.4484 -6.27792 16.4975 7.39486 16.4975 -11.4466 GPRESSAVG: 4153000 34.8045 -26.112 7.38173 -26.7753 -6.39638 16.9361 7.42698 16.2094 -11.4814 TIMING: 4153000 CPU: 10877.4, 0.00258865/step Wall: 10877.4, 0.00258865/step, 4.20439 hours remaining, 206.628906 MB of memory in use. ENERGY: 4153000 594.1789 1701.2338 1716.4477 108.8353 -212368.2777 18252.7843 0.0000 0.0000 34564.1987 -155430.5990 299.7587 -189994.7977 -155339.0886 299.2182 -0.1181 35.4482 562368.6779 5.6583 5.6422 PRESSURE: 4154000 96.7901 102.945 -163.919 102.946 175.747 52.2203 -163.92 52.2215 -21.7878 GPRESSURE: 4154000 99.4883 117.048 -175.522 -13.6525 221.757 1.82711 -133.844 75.3785 27.838 PRESSAVG: 4154000 45.9868 4.38928 1.85805 4.38929 -18.0579 0.912042 1.858 0.912059 -22.0013 GPRESSAVG: 4154000 45.7326 4.28179 2.27429 4.1777 -18.163 0.653043 1.82051 0.966551 -21.5284 TIMING: 4154000 CPU: 10879.9, 0.00257287/step Wall: 10879.9, 0.00257287/step, 4.17806 hours remaining, 206.855469 MB of memory in use. ENERGY: 4154000 602.4250 1775.0103 1718.1690 107.9981 -213019.3458 18615.4807 0.0000 0.0000 34716.4137 -155483.8490 301.0787 -190200.2627 -155388.5042 299.7968 83.5831 116.3609 560525.5442 1.9759 2.0137 PRESSURE: 4155000 -47.5269 -43.1657 -55.7831 -43.1658 -78.5079 -35.8739 -55.7844 -35.8734 153.667 GPRESSURE: 4155000 -60.2698 -87.6358 -144.72 -65.8885 -0.809416 14.8072 -19.752 -152.279 188.763 PRESSAVG: 4155000 19.2943 -35.7105 -19.8915 -35.7105 8.03753 -1.77465 -19.8915 -1.77467 -1.56739 GPRESSAVG: 4155000 19.469 -35.4001 -20.2744 -35.3278 8.34753 -1.54457 -19.6969 -1.7309 -1.96688 TIMING: 4155000 CPU: 10882.5, 0.00257138/step Wall: 10882.5, 0.00257138/step, 4.17493 hours remaining, 206.855469 MB of memory in use. ENERGY: 4155000 612.7900 1778.8032 1702.1420 110.5315 -212054.4011 18188.8519 0.0000 0.0000 34385.3393 -155275.9432 298.2075 -189661.2826 -155186.2470 298.8940 9.2106 42.5613 561935.0543 8.5882 8.6166 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4155000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4155000 WRITING COORDINATES TO RESTART FILE AT STEP 4155000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4155000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4156000 13.7043 88.8028 96.455 88.8019 30.084 -53.6227 96.455 -53.6222 2.253 GPRESSURE: 4156000 72.9861 65.2721 -22.0753 41.3879 21.6388 -57.1189 141.133 -42.5168 68.5103 PRESSAVG: 4156000 32.1789 -7.42016 -11.5066 -7.42016 -10.2896 -18.0482 -11.5066 -18.0482 0.0698104 GPRESSAVG: 4156000 32.1436 -7.23618 -11.736 -7.92945 -10.3335 -18.1921 -11.5784 -18.0318 0.267612 TIMING: 4156000 CPU: 10885.1, 0.00263045/step Wall: 10885.1, 0.00263045/step, 4.2701 hours remaining, 206.996094 MB of memory in use. ENERGY: 4156000 633.7104 1785.9817 1705.5393 94.8007 -212327.9702 18226.4427 0.0000 0.0000 34577.2638 -155304.2315 299.8720 -189881.4953 -155208.7864 299.6732 15.3471 54.3784 561113.5433 7.3197 7.3592 LDB: ============= START OF LOAD BALANCING ============== 10889.1 LDB: ============== END OF LOAD BALANCING =============== 10889.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10889.1 LDB: ============= START OF LOAD BALANCING ============== 10889.3 LDB: Largest compute 5839 load 0.023627 is 19.7% of average load 0.119707 LDB: Average compute 0.001342 is 1.1% of average load 0.119707 LDB: TIME 10889.3 LOAD: AVG 0.119707 MAX 0.161721 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.02 MB LDB: TIME 10889.3 LOAD: AVG 0.119707 MAX 0.161721 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.039 MB LDB: TIME 10889.3 LOAD: AVG 0.119707 MAX 0.161721 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.039 MB LDB: ============== END OF LOAD BALANCING =============== 10889.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10889.3 PRESSURE: 4157000 -29.1169 165.356 -48.2217 165.357 -142.894 -36.528 -48.2218 -36.5287 -201.98 GPRESSURE: 4157000 -27.2938 133.277 -39.5775 176.287 -121.155 20.7999 -69.4912 -89.0012 -138.355 PRESSAVG: 4157000 46.9754 -40.0064 14.3945 -40.0064 -3.75864 -24.4149 14.3945 -24.415 -17.4637 GPRESSAVG: 4157000 47.0166 -40.2951 14.6411 -39.8785 -3.38594 -24.3701 14.5437 -24.5367 -17.7129 TIMING: 4157000 CPU: 10887.7, 0.00258801/step Wall: 10887.7, 0.00258801/step, 4.20049 hours remaining, 207.195312 MB of memory in use. ENERGY: 4157000 607.4162 1811.5630 1716.5149 104.7840 -212170.6739 18036.2320 0.0000 0.0000 34570.7301 -155323.4337 299.8153 -189894.1638 -155236.2617 299.3249 -124.6637 -95.6014 561289.2377 8.5843 8.6393 PRESSURE: 4158000 -39.8696 90.292 147.166 90.292 -90.5016 118.341 147.166 118.34 -222.78 GPRESSURE: 4158000 -0.25126 68.1395 138.827 98.3142 -15.473 150.958 53.0528 55.1461 -224.308 PRESSAVG: 4158000 22.7385 3.0869 -15.6302 3.0869 12.9874 -23.6189 -15.6302 -23.6189 -34.8833 GPRESSAVG: 4158000 22.7953 2.84259 -15.2067 3.38484 12.8362 -23.3892 -15.5146 -23.82 -34.674 TIMING: 4158000 CPU: 10890.3, 0.00256134/step Wall: 10890.3, 0.00256134/step, 4.15648 hours remaining, 207.195312 MB of memory in use. ENERGY: 4158000 589.3740 1729.5589 1721.2169 89.9492 -212558.2116 18289.7460 0.0000 0.0000 34541.8776 -155596.4891 299.5651 -190138.3667 -155500.9928 298.6478 -117.7171 -80.0108 562028.2257 0.2809 0.3192 PRESSURE: 4159000 140.647 -37.7308 -8.688 -37.7309 -25.6372 -126.89 -8.68635 -126.891 -131.349 GPRESSURE: 4159000 199.247 -52.6691 4.97883 -17.499 17.7845 -105.379 -7.67734 -209.493 -136.698 PRESSAVG: 4159000 -15.8301 2.34223 -3.50933 2.34223 6.34503 5.0254 -3.5093 5.02539 1.45952 GPRESSAVG: 4159000 -15.6889 2.4927 -3.66387 1.78828 6.4546 4.74399 -3.73725 4.97364 1.41455 TIMING: 4159000 CPU: 10892.9, 0.00256665/step Wall: 10892.9, 0.00256665/step, 4.16439 hours remaining, 207.195312 MB of memory in use. ENERGY: 4159000 613.4614 1727.6366 1717.1042 91.7441 -211799.6296 18034.2738 0.0000 0.0000 34361.4251 -155253.9845 298.0001 -189615.4096 -155161.3687 299.0590 -5.4466 26.7779 560883.7514 -2.6752 -2.6066 PRESSURE: 4160000 48.943 45.4923 -141.907 45.4918 -266.569 -25.5322 -141.909 -25.5321 -151.7 GPRESSURE: 4160000 113.549 105.462 -168.527 77.0068 -222.567 -66.1854 -114.424 64.1451 -154.806 PRESSAVG: 4160000 12.3333 4.01222 -13.8192 4.01224 -12.3067 -19.6932 -13.8192 -19.6932 3.49444 GPRESSAVG: 4160000 12.2663 3.89765 -14.1105 4.23277 -12.4004 -19.6799 -13.6114 -19.2393 3.82479 TIMING: 4160000 CPU: 10895.4, 0.00256936/step Wall: 10895.4, 0.00256936/step, 4.16808 hours remaining, 207.195312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4160000 595.2207 1741.4219 1742.5764 92.9088 -211881.4460 18050.4428 0.0000 0.0000 34623.4839 -155035.3914 300.2728 -189658.8753 -154939.9045 299.0947 -123.1087 -87.9413 563399.6124 1.1737 1.2302 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4160000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4160000 WRITING COORDINATES TO RESTART FILE AT STEP 4160000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4160000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 10900.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 10900.4 LDB: =============== DONE WITH MIGRATION ================ 10900.4 LDB: ============= START OF LOAD BALANCING ============== 10900.7 LDB: Largest compute 5839 load 0.022842 is 19.1% of average load 0.119600 LDB: Average compute 0.001347 is 1.1% of average load 0.119600 LDB: TIME 10900.7 LOAD: AVG 0.1196 MAX 0.16158 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.27 MB LDB: TIME 10900.7 LOAD: AVG 0.1196 MAX 0.16158 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.473 MB LDB: TIME 10900.7 LOAD: AVG 0.1196 MAX 0.16158 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.473 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10900.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10900.7 PRESSURE: 4161000 34.1606 -53.0051 124.34 -53.0056 -184.671 5.30005 124.339 5.29941 101.975 GPRESSURE: 4161000 71.655 29.3174 105.703 -53.7944 -143.473 -1.9012 67.2626 5.32598 127.115 PRESSAVG: 4161000 -6.19582 -5.29772 15.2708 -5.29766 -6.34492 -24.2118 15.2708 -24.2118 23.4324 GPRESSAVG: 4161000 -6.13331 -5.30581 15.2261 -5.19117 -6.33789 -24.4753 14.902 -24.5119 23.4867 TIMING: 4161000 CPU: 10899.1, 0.00363211/step Wall: 10899.1, 0.00363211/step, 5.89108 hours remaining, 208.648438 MB of memory in use. ENERGY: 4161000 609.3416 1796.8185 1717.5327 104.1859 -212241.3749 18326.8872 0.0000 0.0000 34741.6236 -154944.9854 301.2974 -189686.6090 -154849.4879 300.0532 -16.1782 18.4325 563078.8937 3.6306 3.6718 PRESSURE: 4162000 -125.133 74.9209 -201.557 74.9215 134.673 -70.861 -201.556 -70.8602 -39.6775 GPRESSURE: 4162000 -119.867 27.0044 -208.574 80.5284 222.8 -113.269 -158.932 -10.6787 -26.3056 PRESSAVG: 4162000 -37.7458 -15.9242 -24.097 -15.9241 7.27606 9.59906 -24.097 9.59913 15.5669 GPRESSAVG: 4162000 -37.7941 -15.9127 -23.8449 -16.3218 7.36845 9.97133 -23.7196 9.47317 15.5275 TIMING: 4162000 CPU: 10901.6, 0.00256962/step Wall: 10901.6, 0.00256962/step, 4.16706 hours remaining, 208.757812 MB of memory in use. ENERGY: 4162000 575.9157 1742.4226 1734.0319 102.9704 -212064.5017 18206.9976 0.0000 0.0000 34570.1131 -155132.0504 299.8099 -189702.1636 -155036.3036 300.0980 -10.0459 25.5427 561707.1143 -4.9676 -4.9660 PRESSURE: 4163000 -16.008 76.9754 -146.364 76.9766 -255.001 56.1039 -146.364 56.1039 88.0892 GPRESSURE: 4163000 22.6122 64.4452 -156.256 110.746 -233.439 -9.91419 -170.343 77.5733 142.626 PRESSAVG: 4163000 -8.28126 20.5153 4.40527 20.5153 -0.297475 -8.31386 4.40526 -8.31386 21.7508 GPRESSAVG: 4163000 -8.03082 20.9342 4.26718 20.715 -0.426321 -8.2791 3.97564 -8.38095 21.5211 TIMING: 4163000 CPU: 10904.2, 0.0025613/step Wall: 10904.2, 0.0025613/step, 4.15287 hours remaining, 208.757812 MB of memory in use. ENERGY: 4163000 594.7884 1780.1571 1734.6072 86.5952 -212200.0297 18133.8219 0.0000 0.0000 34353.6532 -155516.4067 297.9327 -189870.0600 -155420.3462 299.6670 -60.9731 -22.7336 560578.5033 4.3907 4.3547 PRESSURE: 4164000 168.703 -40.6256 -35.1951 -40.6261 190.486 12.7811 -35.1948 12.7823 272.231 GPRESSURE: 4164000 235.869 41.6983 -72.5469 -59.8108 226.224 28.366 2.10587 77.8143 267.027 PRESSAVG: 4164000 -9.48667 4.06046 -5.53718 4.06048 -28.8167 -4.61599 -5.53713 -4.61598 27.5338 GPRESSAVG: 4164000 -9.51865 3.72524 -5.63184 4.21027 -29.0848 -4.83111 -5.38331 -4.32423 27.7292 TIMING: 4164000 CPU: 10906.7, 0.00256336/step Wall: 10906.7, 0.00256336/step, 4.15549 hours remaining, 208.757812 MB of memory in use. ENERGY: 4164000 569.3111 1810.4426 1717.6402 105.3907 -212874.6693 18547.4600 0.0000 0.0000 34540.0138 -155584.4109 299.5489 -190124.4247 -155492.4328 298.6102 210.4735 243.0399 559049.1725 -3.5898 -3.6247 LDB: ============= START OF LOAD BALANCING ============== 10910.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 10910.7 LDB: =============== DONE WITH MIGRATION ================ 10910.7 LDB: ============= START OF LOAD BALANCING ============== 10910.9 LDB: Largest compute 5839 load 0.024808 is 20.7% of average load 0.119666 LDB: Average compute 0.001346 is 1.1% of average load 0.119666 LDB: TIME 10910.9 LOAD: AVG 0.119666 MAX 0.163167 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 210.512 MB LDB: TIME 10910.9 LOAD: AVG 0.119666 MAX 0.163167 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.578 MB LDB: TIME 10910.9 LOAD: AVG 0.119666 MAX 0.163167 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.578 MB LDB: ============== END OF LOAD BALANCING =============== 10910.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10910.9 PRESSURE: 4165000 -103.209 86.0666 -59.8959 86.0663 121.698 72.0756 -59.8962 72.076 -352.279 GPRESSURE: 4165000 -29.135 95.802 -51.6728 23.3656 112.259 -19.3454 -90.3872 160.241 -303.951 PRESSAVG: 4165000 17.1458 -10.397 7.03111 -10.3969 -18.2569 -5.20676 7.03109 -5.20677 5.51688 GPRESSAVG: 4165000 17.1866 -10.2602 7.27056 -10.356 -18.1689 -5.66834 6.93658 -5.16473 5.54785 TIMING: 4165000 CPU: 10909.3, 0.00257978/step Wall: 10909.3, 0.00257978/step, 4.18139 hours remaining, 208.371094 MB of memory in use. ENERGY: 4165000 648.2151 1740.6464 1704.5149 103.9692 -212257.2295 18294.7925 0.0000 0.0000 34561.2082 -155203.8833 299.7327 -189765.0915 -155110.1535 299.0336 -111.2634 -73.6091 563599.2987 1.4686 1.5219 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4165000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4165000 WRITING COORDINATES TO RESTART FILE AT STEP 4165000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4165000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4166000 181.273 -176.268 -117.888 -176.266 -27.242 -12.518 -117.888 -12.5175 99.099 GPRESSURE: 4166000 166.444 -136.751 -9.01746 -173.754 10.9785 -35.8728 -128.381 24.9222 170.629 PRESSAVG: 4166000 -11.5395 -1.68597 -7.0118 -1.68601 20.4827 5.00477 -7.0118 5.00475 -18.7667 GPRESSAVG: 4166000 -11.8285 -1.46366 -7.03413 -1.84893 20.7009 5.31961 -6.79834 5.18534 -18.6092 TIMING: 4166000 CPU: 10911.9, 0.00262211/step Wall: 10911.9, 0.00262211/step, 4.24927 hours remaining, 208.617188 MB of memory in use. ENERGY: 4166000 618.1066 1803.8092 1719.5822 92.5078 -212677.8987 18451.6703 0.0000 0.0000 34717.8411 -155274.3816 301.0911 -189992.2227 -155176.3770 299.4846 84.3765 116.0170 561099.9049 -3.2745 -3.2456 PRESSURE: 4167000 -455.025 0.674535 -161.073 0.673965 -336.28 172.393 -161.073 172.393 -348.689 GPRESSURE: 4167000 -359.211 6.98754 -131.929 16.5889 -292.404 145.708 -184.189 144.063 -382.718 PRESSAVG: 4167000 25.7779 -2.4663 23.8461 -2.46624 13.2228 28.4729 23.8461 28.4729 -20.7336 GPRESSAVG: 4167000 26.0857 -2.86056 23.9999 -2.24019 13.1542 28.5178 23.7161 28.3319 -20.8081 TIMING: 4167000 CPU: 10914.5, 0.00257264/step Wall: 10914.5, 0.00257264/step, 4.1684 hours remaining, 208.617188 MB of memory in use. ENERGY: 4167000 590.1716 1861.3654 1724.9527 107.5666 -211439.1058 17622.8981 0.0000 0.0000 34522.4937 -155009.6577 299.3970 -189532.1514 -154913.4988 299.6622 -379.9982 -344.7779 564432.7490 6.0890 6.1440 PRESSURE: 4168000 221.864 -128.242 -17.885 -128.243 -50.0457 -30.6664 -17.8856 -30.666 -129.93 GPRESSURE: 4168000 242.093 -159.526 24.7084 -104.987 1.3218 -69.7061 -99.369 -28.8992 -109.147 PRESSAVG: 4168000 0.397933 12.0272 -24.0022 12.0272 8.72484 0.535415 -24.0022 0.535422 -23.7076 GPRESSAVG: 4168000 0.218891 12.3037 -24.5234 12.0357 8.69611 0.724042 -23.9938 -0.0139957 -23.5388 TIMING: 4168000 CPU: 10917.1, 0.00256829/step Wall: 10917.1, 0.00256829/step, 4.16063 hours remaining, 208.617188 MB of memory in use. ENERGY: 4168000 598.9035 1815.4732 1713.1037 107.0243 -212138.7006 18273.3224 0.0000 0.0000 34510.3199 -155120.5536 299.2914 -189630.8735 -155019.8186 300.2465 13.9626 44.7559 562105.9285 -4.8616 -4.8746 LDB: ============= START OF LOAD BALANCING ============== 10921 LDB: ============== END OF LOAD BALANCING =============== 10921 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10921 LDB: ============= START OF LOAD BALANCING ============== 10921.3 LDB: Largest compute 5839 load 0.025546 is 21.3% of average load 0.119661 LDB: Average compute 0.001344 is 1.1% of average load 0.119661 LDB: TIME 10921.3 LOAD: AVG 0.119661 MAX 0.160124 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.012 MB LDB: TIME 10921.3 LOAD: AVG 0.119661 MAX 0.160124 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.012 MB LDB: TIME 10921.3 LOAD: AVG 0.119661 MAX 0.160124 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.012 MB LDB: ============== END OF LOAD BALANCING =============== 10921.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10921.3 PRESSURE: 4169000 17.1224 118.453 -41.1584 118.453 -132.852 129.93 -41.1594 129.929 60.4449 GPRESSURE: 4169000 -1.86324 163.964 -98.3151 85.3309 -62.529 87.7966 -56.0959 159.4 84.341 PRESSAVG: 4169000 24.2529 7.48445 5.12241 7.48445 -0.801465 26.4199 5.1224 26.4199 -15.93 GPRESSAVG: 4169000 24.5048 7.30263 5.07858 7.39957 -0.765955 26.3381 5.33228 26.7592 -15.8985 TIMING: 4169000 CPU: 10919.7, 0.00257654/step Wall: 10919.7, 0.00257654/step, 4.17328 hours remaining, 206.738281 MB of memory in use. ENERGY: 4169000 641.2409 1837.2237 1718.6012 103.6276 -211721.1027 18124.2984 0.0000 0.0000 34472.7213 -154823.3895 298.9653 -189296.1109 -154735.1012 300.0746 -18.4281 6.6496 563534.2882 2.5071 2.6135 PRESSURE: 4170000 -156.509 -193.716 57.181 -193.717 -1.86083 -83.4147 57.1816 -83.4153 -67.0305 GPRESSURE: 4170000 -81.2587 -102.479 15.3229 -324.64 33.3422 -29.135 106.657 -71.3414 -88.6626 PRESSAVG: 4170000 -21.0886 5.71284 -9.29524 5.71284 37.0721 -15.0124 -9.29528 -15.0123 7.10731 GPRESSAVG: 4170000 -21.33 5.47626 -9.00306 5.43535 37.1965 -15.0019 -9.22051 -14.9831 7.09596 TIMING: 4170000 CPU: 10922.2, 0.00256713/step Wall: 10922.2, 0.00256713/step, 4.15732 hours remaining, 207.023438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4170000 620.5135 1813.4534 1732.9446 89.4337 -211979.4857 18004.4075 0.0000 0.0000 34665.1965 -155053.5366 300.6346 -189718.7331 -154947.1842 300.3130 -75.1334 -45.5264 561027.6799 7.6969 7.6542 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4170000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4170000 WRITING COORDINATES TO RESTART FILE AT STEP 4170000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4170000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4171000 51.751 -124.806 2.88141 -124.807 -63.3477 46.1373 2.88081 46.1371 -23.9206 GPRESSURE: 4171000 71.4241 -35.2894 17.1677 -150.971 3.00538 112.282 35.4631 -20.4006 -15.6742 PRESSAVG: 4171000 1.90995 -29.0381 -3.36957 -29.0381 19.232 5.21437 -3.36955 5.21437 -2.9756 GPRESSAVG: 4171000 2.13023 -28.8199 -3.46638 -29.0238 19.2467 4.76714 -3.36572 5.4762 -2.90661 TIMING: 4171000 CPU: 10924.8, 0.00261069/step Wall: 10924.8, 0.00261069/step, 4.22715 hours remaining, 207.023438 MB of memory in use. ENERGY: 4171000 618.0517 1782.8771 1684.0543 103.8467 -212047.3766 18212.4042 0.0000 0.0000 34551.7974 -155094.3452 299.6511 -189646.1426 -155001.3766 300.7152 -11.8391 19.5851 562953.1383 6.0555 6.1568 PRESSURE: 4172000 177.041 104.523 63.0126 104.523 19.4585 -25.1604 63.0131 -25.1611 -170.413 GPRESSURE: 4172000 226.007 125.93 54.6669 55.1641 48.5299 -73.4373 79.8553 36.4684 -159.854 PRESSAVG: 4172000 -2.26226 -35.4412 -18.1329 -35.4412 9.14878 -7.90623 -18.1329 -7.90617 -26.7475 GPRESSAVG: 4172000 -2.18114 -35.4651 -17.8429 -35.3752 9.55577 -7.72842 -18.1153 -7.67982 -27.0464 TIMING: 4172000 CPU: 10927.4, 0.00256351/step Wall: 10927.4, 0.00256351/step, 4.15004 hours remaining, 207.023438 MB of memory in use. ENERGY: 4172000 585.5990 1830.9083 1749.9609 100.5390 -212453.1638 18340.4325 0.0000 0.0000 34509.1261 -155336.5980 299.2810 -189845.7242 -155249.0419 299.7618 8.6955 38.2276 562388.7130 -6.6203 -6.5573 LDB: ============= START OF LOAD BALANCING ============== 10931.3 LDB: ============== END OF LOAD BALANCING =============== 10931.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10931.3 LDB: ============= START OF LOAD BALANCING ============== 10931.6 LDB: Largest compute 5839 load 0.024626 is 20.6% of average load 0.119663 LDB: Average compute 0.001344 is 1.1% of average load 0.119663 LDB: TIME 10931.6 LOAD: AVG 0.119663 MAX 0.161603 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.195 MB LDB: TIME 10931.6 LOAD: AVG 0.119663 MAX 0.161603 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.398 MB LDB: TIME 10931.6 LOAD: AVG 0.119663 MAX 0.161603 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.398 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10931.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10931.6 PRESSURE: 4173000 102.564 -192.792 58.4025 -192.791 305.128 35.4 58.4019 35.4003 -4.15274 GPRESSURE: 4173000 212.718 -169.551 -9.71236 -238.827 288.761 0.0733792 109.649 31.8856 -5.86226 PRESSAVG: 4173000 9.7007 -33.1818 14.2524 -33.1818 -21.9028 -27.5057 14.2524 -27.5057 0.598288 GPRESSAVG: 4173000 9.99263 -33.4537 13.9296 -33.0638 -22.4939 -27.21 13.8208 -27.9124 0.648333 TIMING: 4173000 CPU: 10930, 0.00258075/step Wall: 10930, 0.00258075/step, 4.17723 hours remaining, 206.171875 MB of memory in use. ENERGY: 4173000 584.7504 1793.8317 1714.6384 112.9020 -212594.7069 18543.9180 0.0000 0.0000 34667.7847 -155176.8817 300.6570 -189844.6664 -155074.8812 299.9779 134.5130 165.2055 562807.6661 -3.8680 -3.9510 PRESSURE: 4174000 71.3943 -45.9963 142.091 -45.9965 219.449 88.399 142.09 88.3992 121.882 GPRESSURE: 4174000 90.4542 -60.2674 134.645 1.82175 237.256 64.8467 52.5709 37.6791 192.285 PRESSAVG: 4174000 1.52373 -40.5762 22.875 -40.5762 3.15464 -11.2697 22.875 -11.2697 -1.21097 GPRESSAVG: 4174000 1.27654 -40.5274 22.7821 -40.7662 3.16927 -11.7126 22.9741 -10.8535 -1.06543 TIMING: 4174000 CPU: 10932.6, 0.00257032/step Wall: 10932.6, 0.00257032/step, 4.15964 hours remaining, 206.171875 MB of memory in use. ENERGY: 4174000 605.4450 1761.7268 1757.3132 100.0882 -212775.1825 18655.6161 0.0000 0.0000 34792.5369 -155102.4563 301.7389 -189894.9931 -155008.7144 299.8389 137.5753 173.3317 563130.9116 1.1558 1.1268 PRESSURE: 4175000 92.6039 -42.2043 40.4838 -42.2048 160.572 4.99563 40.4839 4.99499 140.196 GPRESSURE: 4175000 117.085 -71.9426 63.841 -37.5131 198.94 77.2344 41.7839 -85.2632 163.119 PRESSAVG: 4175000 -10.6541 -10.7048 32.8785 -10.7048 -0.0242489 -8.05885 32.8785 -8.05885 9.51395 GPRESSAVG: 4175000 -10.7007 -10.6356 32.9993 -10.7984 0.0176305 -7.70243 33.292 -8.43891 9.48886 TIMING: 4175000 CPU: 10935.1, 0.00256941/step Wall: 10935.1, 0.00256941/step, 4.15745 hours remaining, 206.171875 MB of memory in use. ENERGY: 4175000 580.0964 1829.7924 1709.8323 90.7126 -212385.5173 18343.2388 0.0000 0.0000 34624.1767 -155207.6681 300.2788 -189831.8448 -155119.5977 299.5668 131.1239 159.7148 559684.5413 -0.3881 -0.3981 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4175000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4175000 WRITING COORDINATES TO RESTART FILE AT STEP 4175000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4175000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4176000 -69.6307 -113.181 -49.0351 -113.182 -145.721 -44.8739 -49.0348 -44.8743 -211.601 GPRESSURE: 4176000 -18.9221 -141.615 -111.591 -105.558 -152.428 -112.445 -15.077 -22.6671 -159.06 PRESSAVG: 4176000 24.4565 -18.9541 -12.138 -18.9541 5.92484 -17.4347 -12.138 -17.4347 -16.7306 GPRESSAVG: 4176000 24.935 -19.0667 -11.9642 -18.5631 5.81839 -17.4125 -12.3929 -17.3622 -17.0561 TIMING: 4176000 CPU: 10940.2, 0.00504113/step Wall: 10940.2, 0.00504113/step, 8.15544 hours remaining, 206.171875 MB of memory in use. ENERGY: 4176000 603.8802 1762.4742 1735.5141 99.4191 -211767.1813 18071.7979 0.0000 0.0000 34570.7039 -154923.3918 299.8151 -189494.0957 -154830.4464 300.3364 -142.3176 -110.1365 563844.1997 4.5503 4.5658 LDB: ============= START OF LOAD BALANCING ============== 10944.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 10944.1 LDB: =============== DONE WITH MIGRATION ================ 10944.1 LDB: ============= START OF LOAD BALANCING ============== 10944.4 LDB: Largest compute 5839 load 0.025896 is 21.7% of average load 0.119610 LDB: Average compute 0.001344 is 1.1% of average load 0.119610 LDB: TIME 10944.4 LOAD: AVG 0.11961 MAX 0.162845 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.832 MB LDB: TIME 10944.4 LOAD: AVG 0.11961 MAX 0.162845 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.832 MB LDB: TIME 10944.4 LOAD: AVG 0.11961 MAX 0.162845 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.832 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10944.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10944.4 PRESSURE: 4177000 38.8497 69.7677 -2.16408 69.7682 103.128 33.7915 -2.16332 33.7917 -89.181 GPRESSURE: 4177000 104.876 -1.92417 4.90962 62.0107 90.8009 65.2286 -63.7461 -25.7578 -38.9954 PRESSAVG: 4177000 -6.58501 -11.8613 9.68834 -11.8613 15.9365 -19.0173 9.68834 -19.0173 -3.27281 GPRESSAVG: 4177000 -6.89404 -11.7838 9.78526 -12.4414 16.1261 -18.5807 9.375 -19.4429 -3.0462 TIMING: 4177000 CPU: 10942.8, 0.00258455/step Wall: 10942.8, 0.00258455/step, 4.18051 hours remaining, 208.351562 MB of memory in use. ENERGY: 4177000 591.9754 1787.6060 1687.2264 89.3577 -212279.5012 18299.4796 0.0000 0.0000 34734.8879 -155088.9683 301.2390 -189823.8562 -154994.2102 300.3142 17.5988 52.2273 563502.9589 2.0262 2.0619 PRESSURE: 4178000 109.338 -107.45 -93.3563 -107.45 73.8521 43.475 -93.3553 43.4771 50.6497 GPRESSURE: 4178000 96.4446 -129.014 -25.8861 8.48813 150.819 5.08368 -114.351 -6.47662 87.7221 PRESSAVG: 4178000 22.4253 -2.85863 -8.10809 -2.85864 11.4442 10.1547 -8.10808 10.1548 -18.7012 GPRESSAVG: 4178000 22.4507 -2.46307 -8.69647 -2.49227 11.1371 9.63846 -7.43616 10.4098 -18.808 TIMING: 4178000 CPU: 10945.3, 0.00256452/step Wall: 10945.3, 0.00256452/step, 4.1474 hours remaining, 208.554688 MB of memory in use. ENERGY: 4178000 602.0834 1767.5992 1731.8147 114.7934 -212373.1570 18222.1198 0.0000 0.0000 34747.2847 -155187.4617 301.3465 -189934.7464 -155091.8311 299.6213 77.9466 111.6618 560585.9339 5.0561 4.9266 PRESSURE: 4179000 80.2454 37.0057 141.641 37.0044 -10.0308 -30.8201 141.64 -30.8181 -40.1751 GPRESSURE: 4179000 115.278 84.1254 141.237 -32.3496 54.2683 -74.7746 144.602 -3.97035 -28.4426 PRESSAVG: 4179000 16.6888 19.0465 -2.17414 19.0465 -29.7849 -10.6346 -2.17413 -10.6345 2.84884 GPRESSAVG: 4179000 16.5994 18.5408 -1.44589 18.8899 -29.7389 -10.4145 -2.23338 -10.8472 2.91743 TIMING: 4179000 CPU: 10947.9, 0.00256773/step Wall: 10947.9, 0.00256773/step, 4.15187 hours remaining, 208.554688 MB of memory in use. ENERGY: 4179000 579.5778 1782.0048 1718.8938 97.1259 -212375.3488 18240.8156 0.0000 0.0000 34763.5438 -155193.3871 301.4875 -189956.9309 -155099.0469 299.5215 10.0132 47.0345 561998.0422 -3.4157 -3.4074 PRESSURE: 4180000 -51.2832 21.2828 -107.972 21.2821 132.738 -42.63 -107.973 -42.6308 106.845 GPRESSURE: 4180000 -28.7508 -28.9627 -106.299 69.1635 153.709 -64.6999 -85.8798 0.913192 170.127 PRESSAVG: 4180000 -16.721 16.3392 -8.32975 16.3392 35.5838 -2.36881 -8.32974 -2.36878 -22.2807 GPRESSAVG: 4180000 -16.4197 15.6989 -8.33709 16.6693 35.1812 -2.31512 -8.23953 -2.79399 -22.186 TIMING: 4180000 CPU: 10950.5, 0.00256826/step Wall: 10950.5, 0.00256826/step, 4.15202 hours remaining, 208.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4180000 620.2945 1779.6488 1724.7401 101.8729 -212320.7391 18342.8443 0.0000 0.0000 34320.1596 -155431.1789 297.6422 -189751.3386 -155344.1531 298.8679 62.7666 98.3619 560755.2953 -1.1393 -1.1415 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4180000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4180000 WRITING COORDINATES TO RESTART FILE AT STEP 4180000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4180000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 10954.5 LDB: ============== END OF LOAD BALANCING =============== 10954.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10954.5 LDB: ============= START OF LOAD BALANCING ============== 10954.7 LDB: Largest compute 5839 load 0.024774 is 20.7% of average load 0.119599 LDB: Average compute 0.001343 is 1.1% of average load 0.119599 LDB: TIME 10954.7 LOAD: AVG 0.119599 MAX 0.162711 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.629 MB LDB: TIME 10954.7 LOAD: AVG 0.119599 MAX 0.162711 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.629 MB LDB: TIME 10954.7 LOAD: AVG 0.119599 MAX 0.162711 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.629 MB LDB: ============== END OF LOAD BALANCING =============== 10954.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10954.7 PRESSURE: 4181000 -355.856 43.9362 -33.3191 43.9368 -16.2041 -131.361 -33.3186 -131.36 -43.6264 GPRESSURE: 4181000 -320.071 47.8014 -77.9298 -29.4984 -8.21322 -102.641 -88.4748 -153.144 17.3501 PRESSAVG: 4181000 -20.0307 -33.8737 7.52995 -33.8737 29.4684 1.44754 7.52991 1.44756 -10.874 GPRESSAVG: 4181000 -20.1581 -33.1005 7.39614 -34.5635 29.7216 1.24926 7.39608 1.80532 -10.8978 TIMING: 4181000 CPU: 10953.1, 0.00267804/step Wall: 10953.1, 0.00267804/step, 4.32876 hours remaining, 207.628906 MB of memory in use. ENERGY: 4181000 612.7867 1741.7285 1726.3480 100.3910 -212218.5438 18088.0060 0.0000 0.0000 34437.3429 -155511.9406 298.6585 -189949.2835 -155417.8335 299.2157 -138.5622 -103.6447 561256.9206 -0.4788 -0.4448 PRESSURE: 4182000 25.3557 102.785 -22.5424 102.784 -89.584 27.6984 -22.5424 27.6973 83.3236 GPRESSURE: 4182000 73.0783 114.424 -9.83678 21.9416 -97.1032 15.3132 42.1099 64.6845 143.987 PRESSAVG: 4182000 3.03077 -26.2686 29.8288 -26.2686 39.8103 13.896 29.8288 13.896 -36.1653 GPRESSAVG: 4182000 3.49814 -26.6617 29.6568 -25.8515 39.7246 13.9769 29.7928 13.7909 -36.2235 TIMING: 4182000 CPU: 10955.7, 0.0025701/step Wall: 10955.7, 0.0025701/step, 4.15357 hours remaining, 207.832031 MB of memory in use. ENERGY: 4182000 596.0412 1772.8871 1721.7267 114.4721 -211962.4281 18161.9997 0.0000 0.0000 34500.9322 -155094.3691 299.2100 -189595.3013 -154999.2713 299.8071 6.3651 39.9872 560454.2956 2.2253 2.3331 PRESSURE: 4183000 -153.293 -81.7484 115.01 -81.7486 -55.6974 106.329 115.009 106.329 379.578 GPRESSURE: 4183000 -180.269 -48.7123 119.048 -49.6555 32.831 185.454 83.301 31.1143 426.173 PRESSAVG: 4183000 20.8621 -3.97156 6.58371 -3.97156 0.743018 15.6302 6.58369 15.6302 15.2143 GPRESSAVG: 4183000 20.7808 -3.64556 6.78716 -3.70519 1.12312 16.0795 6.60962 15.6751 15.1698 TIMING: 4183000 CPU: 10958.3, 0.00257075/step Wall: 10958.3, 0.00257075/step, 4.1539 hours remaining, 207.832031 MB of memory in use. ENERGY: 4183000 600.7334 1743.2728 1714.1459 89.5726 -212141.1868 18174.7225 0.0000 0.0000 34598.5479 -155220.1918 300.0565 -189818.7397 -155124.0130 299.7457 56.8624 92.9114 560089.2408 12.2731 12.3579 PRESSURE: 4184000 -224.591 -52.2088 -123.403 -52.2083 -54.0378 -183.186 -123.402 -183.187 -196.803 GPRESSURE: 4184000 -191.562 -45.2775 -162.156 -94.3057 -11.5034 -176.728 -148.265 -215.372 -166.681 PRESSAVG: 4184000 -25.8517 -1.6998 -11.1897 -1.69978 -20.7136 -18.7196 -11.1897 -18.7196 36.4945 GPRESSAVG: 4184000 -25.7765 -2.1552 -11.2279 -1.57631 -20.8985 -18.696 -10.9227 -18.8332 36.6644 TIMING: 4184000 CPU: 10960.8, 0.00256816/step Wall: 10960.8, 0.00256816/step, 4.14901 hours remaining, 207.832031 MB of memory in use. ENERGY: 4184000 620.8549 1831.0845 1710.3943 97.6715 -212238.7472 18209.1690 0.0000 0.0000 34694.1759 -155075.3970 300.8859 -189769.5729 -154979.9618 299.5197 -158.4773 -123.2490 563293.6767 -3.3569 -3.3369 LDB: ============= START OF LOAD BALANCING ============== 10964.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 10964.8 LDB: =============== DONE WITH MIGRATION ================ 10964.8 LDB: ============= START OF LOAD BALANCING ============== 10965 LDB: Largest compute 5839 load 0.023349 is 19.5% of average load 0.119665 LDB: Average compute 0.001336 is 1.1% of average load 0.119665 LDB: TIME 10965 LOAD: AVG 0.119665 MAX 0.163881 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.941 MB LDB: TIME 10965 LOAD: AVG 0.119665 MAX 0.163881 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.941 MB LDB: TIME 10965 LOAD: AVG 0.119665 MAX 0.163881 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.941 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10965 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10965 PRESSURE: 4185000 528.982 78.0636 -149.508 78.063 148.034 171.427 -149.509 171.427 394.464 GPRESSURE: 4185000 555.509 105.751 -108.215 84.5728 183.306 119.574 -146.564 176.664 436.715 PRESSAVG: 4185000 15.0407 4.72082 -11.6375 4.72079 11.3417 -31.7104 -11.6375 -31.7103 1.22372 GPRESSAVG: 4185000 15.0168 4.97824 -11.5454 4.42669 11.6124 -31.6971 -11.5573 -31.9937 1.20992 TIMING: 4185000 CPU: 10963.4, 0.0025921/step Wall: 10963.4, 0.0025921/step, 4.18697 hours remaining, 206.683594 MB of memory in use. ENERGY: 4185000 612.7318 1769.2062 1707.3712 100.8886 -212831.2070 18672.6396 0.0000 0.0000 34737.0070 -155231.3626 301.2573 -189968.3696 -155136.2740 299.6741 357.1600 391.8436 560029.0435 9.2020 9.2797 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4185000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4185000 WRITING COORDINATES TO RESTART FILE AT STEP 4185000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4185000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4186000 -145.685 -162.354 -45.9638 -162.355 -249.297 -43.9668 -45.9653 -43.9674 -310.425 GPRESSURE: 4186000 -127.899 -174.456 -19.2229 -134.175 -213.415 -67.7379 -50.3267 -90.6583 -273.522 PRESSAVG: 4186000 -8.24218 13.0826 -20.2325 13.0825 -16.1843 -7.10257 -20.2325 -7.10266 22.8351 GPRESSAVG: 4186000 -7.9873 12.9021 -20.2963 13.3024 -16.2071 -7.36706 -20.8073 -7.03986 22.6566 TIMING: 4186000 CPU: 10966.4, 0.00292751/step Wall: 10966.4, 0.00292751/step, 4.72792 hours remaining, 206.886719 MB of memory in use. ENERGY: 4186000 595.6706 1813.8835 1737.7707 100.5971 -211732.8113 17928.5692 0.0000 0.0000 34294.3461 -155261.9742 297.4184 -189556.3203 -155170.9931 299.3154 -235.1357 -204.9454 562046.5148 -0.5305 -0.5126 PRESSURE: 4187000 43.8373 -79.2325 -44.4096 -79.233 -102.002 -38.4821 -44.4092 -38.4805 -258.983 GPRESSURE: 4187000 29.8554 -79.3448 -13.7651 -120.852 -29.4024 -39.6288 31.8216 -37.2124 -215.984 PRESSAVG: 4187000 -24.0512 7.09511 21.2461 7.09511 -0.528663 -22.2688 21.2461 -22.2688 13.5491 GPRESSAVG: 4187000 -23.9931 7.4187 21.2663 7.20785 -0.509876 -22.306 21.8672 -22.212 13.5933 TIMING: 4187000 CPU: 10968.9, 0.00256389/step Wall: 10968.9, 0.00256389/step, 4.13998 hours remaining, 206.886719 MB of memory in use. ENERGY: 4187000 604.9730 1761.5548 1717.2069 102.5728 -212494.0061 18304.6173 0.0000 0.0000 34471.5195 -155531.5618 298.9549 -190003.0813 -155438.5201 299.0314 -105.7160 -71.8438 563161.7866 -3.6769 -3.6366 PRESSURE: 4188000 -72.3346 82.892 37.7166 82.8931 -131.464 -211.168 37.7158 -211.168 -131.588 GPRESSURE: 4188000 -37.9082 -5.41112 61.4093 69.0659 -144.804 -187.366 15.2777 -127.623 -50.3678 PRESSAVG: 4188000 6.94973 -3.74506 -18.356 -3.74506 -19.3914 -19.736 -18.356 -19.7359 18.4195 GPRESSAVG: 4188000 7.02178 -3.94504 -18.1846 -3.80584 -19.451 -19.3349 -18.67 -19.492 18.4245 TIMING: 4188000 CPU: 10971.5, 0.00257361/step Wall: 10971.5, 0.00257361/step, 4.15495 hours remaining, 207.089844 MB of memory in use. ENERGY: 4188000 592.7827 1751.2466 1717.3416 104.3366 -212136.7111 18094.2703 0.0000 0.0000 34663.6804 -155213.0529 300.6214 -189876.7333 -155120.6452 299.2720 -111.7957 -77.6932 562322.3442 1.9926 1.9984 LDB: ============= START OF LOAD BALANCING ============== 10975.4 LDB: ============== END OF LOAD BALANCING =============== 10975.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10975.4 LDB: ============= START OF LOAD BALANCING ============== 10975.7 LDB: Largest compute 5839 load 0.023587 is 19.7% of average load 0.119632 LDB: Average compute 0.001334 is 1.1% of average load 0.119632 LDB: TIME 10975.7 LOAD: AVG 0.119632 MAX 0.165188 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.656 MB LDB: TIME 10975.7 LOAD: AVG 0.119632 MAX 0.165188 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.859 MB LDB: TIME 10975.7 LOAD: AVG 0.119632 MAX 0.165188 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.859 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10975.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10975.7 PRESSURE: 4189000 -83.6369 126.247 54.1197 126.247 -4.2803 -107.502 54.1192 -107.503 -228.841 GPRESSURE: 4189000 -13.5159 126.145 27.4569 133.825 -24.2487 -135.078 50.6355 -157.005 -185.51 PRESSAVG: 4189000 31.7869 6.59335 -26.4529 6.59333 1.61212 -15.1481 -26.4529 -15.148 -33.5399 GPRESSAVG: 4189000 31.711 6.83349 -26.331 6.49874 1.66419 -15.2669 -26.4393 -15.4052 -33.4742 TIMING: 4189000 CPU: 10974.1, 0.00257932/step Wall: 10974.1, 0.00257932/step, 4.16344 hours remaining, 208.484375 MB of memory in use. ENERGY: 4189000 608.7126 1785.7852 1730.4219 102.2163 -211914.0221 17897.8259 0.0000 0.0000 34698.6655 -155090.3947 300.9248 -189789.0602 -154995.1454 299.8896 -105.5861 -74.4247 560859.3715 -0.0470 -0.0330 PRESSURE: 4190000 -43.5398 95.8405 56.8464 95.8414 -41.0774 25.7784 56.8461 25.7781 -54.6651 GPRESSURE: 4190000 53.6704 38.9881 45.0051 64.2036 -31.4399 28.9918 -21.1686 70.9992 -70.1806 PRESSAVG: 4190000 -10.6496 14.0508 -20.8962 14.0508 22.6897 -22.2803 -20.8962 -22.2803 -27.363 GPRESSAVG: 4190000 -10.5417 13.7358 -21.3996 13.6911 22.8434 -22.5648 -20.6715 -22.3484 -27.8508 TIMING: 4190000 CPU: 10976.6, 0.00256676/step Wall: 10976.6, 0.00256676/step, 4.14247 hours remaining, 208.687500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4190000 594.9770 1791.1048 1709.6283 97.2803 -212402.7169 18218.6211 0.0000 0.0000 34603.9327 -155387.1727 300.1032 -189991.1054 -155294.5459 299.7678 -46.4274 -15.9834 561534.7998 -5.1076 -5.1831 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4190000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4190000 WRITING COORDINATES TO RESTART FILE AT STEP 4190000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4190000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4191000 -20.2389 82.7494 144.329 82.75 -166.054 -109.147 144.33 -109.146 114.99 GPRESSURE: 4191000 -18.441 76.519 56.6602 78.9274 -90.8735 -84.1146 128.128 9.06819 144.762 PRESSAVG: 4191000 -1.94371 -4.69068 -3.99033 -4.69068 7.8714 1.55001 -3.99035 1.55004 6.32728 GPRESSAVG: 4191000 -1.8146 -4.44885 -3.7077 -4.74874 7.72822 1.84294 -4.0636 1.4556 6.33545 TIMING: 4191000 CPU: 10980.1, 0.00343734/step Wall: 10980.1, 0.00343734/step, 5.54653 hours remaining, 208.687500 MB of memory in use. ENERGY: 4191000 586.5940 1776.4391 1710.3168 101.3234 -212619.3339 18238.6831 0.0000 0.0000 34414.3780 -155791.5995 298.4593 -190205.9775 -155700.3554 298.5209 -23.7676 11.8159 559676.9766 4.0850 4.0830 PRESSURE: 4192000 -150.724 29.7769 -36.1117 29.777 -236.145 -58.0403 -36.1108 -58.0407 -43.9713 GPRESSURE: 4192000 -167.937 -67.0031 -120.869 84.9252 -178.856 -129.051 -36.1223 -87.8202 16.2213 PRESSAVG: 4192000 16.9218 -24.8577 2.34773 -24.8577 -17.9256 -10.5862 2.3477 -10.5862 -25.7557 GPRESSAVG: 4192000 16.8136 -25.1304 2.23491 -24.3265 -17.8346 -10.5306 2.36318 -10.8685 -25.7683 TIMING: 4192000 CPU: 10982.7, 0.00257624/step Wall: 10982.7, 0.00257624/step, 4.15634 hours remaining, 208.687500 MB of memory in use. ENERGY: 4192000 590.6950 1750.4351 1729.9373 107.1761 -212635.8471 18322.2437 0.0000 0.0000 34525.4376 -155609.9222 299.4225 -190135.3597 -155514.6277 298.3356 -143.6138 -110.1906 561773.8031 -8.9198 -8.9298 LDB: ============= START OF LOAD BALANCING ============== 10986.6 LDB: ============== END OF LOAD BALANCING =============== 10986.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10986.6 LDB: ============= START OF LOAD BALANCING ============== 10986.8 LDB: Largest compute 5839 load 0.022738 is 19.0% of average load 0.119721 LDB: Average compute 0.001336 is 1.1% of average load 0.119721 LDB: TIME 10986.8 LOAD: AVG 0.119721 MAX 0.164971 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.891 MB LDB: TIME 10986.8 LOAD: AVG 0.119721 MAX 0.164971 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.992 MB LDB: TIME 10986.8 LOAD: AVG 0.119721 MAX 0.164971 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.992 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10986.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10986.9 PRESSURE: 4193000 -152.482 99.1919 198.259 99.1903 -178.169 6.97803 198.258 6.97752 -21.7478 GPRESSURE: 4193000 -104.017 139.868 146.966 112.757 -144.36 30.3114 236.755 -2.27698 -8.35973 PRESSAVG: 4193000 22.0691 -22.1843 24.1315 -22.1843 8.38844 -3.11974 24.1314 -3.11974 -22.4955 GPRESSAVG: 4193000 22.2482 -22.0272 24.0741 -22.638 8.08209 -3.20201 24.0232 -3.00193 -22.1937 TIMING: 4193000 CPU: 10985.2, 0.00258871/step Wall: 10985.2, 0.00258871/step, 4.17573 hours remaining, 208.265625 MB of memory in use. ENERGY: 4193000 614.2139 1790.0494 1729.3580 104.0777 -212507.4170 18066.5886 0.0000 0.0000 34436.2091 -155766.9203 298.6487 -190203.1294 -155680.3712 298.2770 -117.4663 -85.5791 561648.0458 2.6540 2.7122 PRESSURE: 4194000 74.2433 117.301 -74.5536 117.303 173.875 -120.796 -74.5543 -120.796 -170.845 GPRESSURE: 4194000 89.1308 25.0357 -63.2095 154.961 153.554 -57.6375 -105.047 -155.287 -81.245 PRESSAVG: 4194000 27.453 25.493 -6.82621 25.493 -10.4757 -44.4451 -6.82625 -44.4451 -6.37744 GPRESSAVG: 4194000 27.5745 25.7921 -6.52303 25.2536 -10.4807 -44.1187 -6.99944 -44.3975 -6.27203 TIMING: 4194000 CPU: 10987.8, 0.00257593/step Wall: 10987.8, 0.00257593/step, 4.15441 hours remaining, 208.335938 MB of memory in use. ENERGY: 4194000 590.9334 1788.3724 1724.5832 101.3456 -213161.8871 18527.0739 0.0000 0.0000 34443.2163 -155986.3624 298.7094 -190429.5787 -155899.2384 298.0352 25.7577 53.8134 562053.8166 3.5333 3.6073 PRESSURE: 4195000 -325.103 -51.3433 -119.892 -51.3421 -142.624 -109.785 -119.893 -109.784 -207.25 GPRESSURE: 4195000 -253.146 31.399 -61.0141 -30.1677 -102.487 -76.6169 -144.273 -131.164 -228.209 PRESSAVG: 4195000 -23.0512 -18.0979 -1.13108 -18.098 27.1529 -1.79089 -1.13112 -1.79088 -12.481 GPRESSAVG: 4195000 -23.0654 -18.4181 -1.14572 -17.5529 27.1947 -1.83618 -1.10164 -1.86598 -12.7153 TIMING: 4195000 CPU: 10990.4, 0.00257645/step Wall: 10990.4, 0.00257645/step, 4.15452 hours remaining, 208.335938 MB of memory in use. ENERGY: 4195000 618.3000 1800.4142 1721.8833 116.2518 -212235.1244 17940.8978 0.0000 0.0000 34346.1269 -155691.2504 297.8674 -190037.3773 -155595.1298 297.9981 -224.9924 -194.6141 562133.3892 -2.7931 -2.8620 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4195000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4195000 WRITING COORDINATES TO RESTART FILE AT STEP 4195000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4195000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4196000 -16.2711 72.706 115.742 72.7065 -211.705 53.8967 115.741 53.8959 -195.079 GPRESSURE: 4196000 5.80638 73.7249 124.329 24.2368 -220.121 39.4514 136.667 101.586 -125.86 PRESSAVG: 4196000 -13.8969 5.69627 8.37483 5.6963 37.9358 -12.7874 8.3748 -12.7873 9.5616 GPRESSAVG: 4196000 -13.8711 6.03831 7.99983 5.39439 37.743 -13.2796 8.8146 -12.5353 9.6277 TIMING: 4196000 CPU: 10993, 0.00264257/step Wall: 10993, 0.00264257/step, 4.26041 hours remaining, 208.460938 MB of memory in use. ENERGY: 4196000 605.2040 1759.0947 1732.0985 102.6950 -211975.8817 17979.6443 0.0000 0.0000 34463.5003 -155333.6449 298.8853 -189797.1452 -155239.4086 299.1531 -141.0182 -113.3918 562339.6719 11.2002 11.1665 LDB: ============= START OF LOAD BALANCING ============== 10997 LDB: ============== END OF LOAD BALANCING =============== 10997 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10997 LDB: ============= START OF LOAD BALANCING ============== 10997.2 LDB: Largest compute 5839 load 0.022868 is 19.1% of average load 0.119729 LDB: Average compute 0.001339 is 1.1% of average load 0.119729 LDB: TIME 10997.2 LOAD: AVG 0.119729 MAX 0.162812 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.699 MB LDB: TIME 10997.2 LOAD: AVG 0.119729 MAX 0.162812 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.902 MB LDB: TIME 10997.2 LOAD: AVG 0.119729 MAX 0.162812 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.902 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10997.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10997.2 PRESSURE: 4197000 -141.12 -2.71753 -49.325 -2.71856 -98.1023 -80.3221 -49.3253 -80.3224 -270.437 GPRESSURE: 4197000 -57.3665 -12.4784 -1.80469 -51.5381 -88.6997 -126.241 5.47321 -66.0307 -265.321 PRESSAVG: 4197000 -21.3276 18.2078 -19.7497 18.2078 5.43281 16.596 -19.7497 16.596 24.9301 GPRESSAVG: 4197000 -21.173 17.752 -19.553 18.3077 5.50265 16.6371 -20.2411 16.5461 24.8371 TIMING: 4197000 CPU: 10995.6, 0.00258855/step Wall: 10995.6, 0.00258855/step, 4.17259 hours remaining, 209.125000 MB of memory in use. ENERGY: 4197000 598.5873 1809.7412 1723.5884 104.6479 -211831.3400 17939.2736 0.0000 0.0000 34555.7163 -155099.7854 299.6851 -189655.5017 -155005.6817 299.9656 -169.8863 -137.1292 561882.5061 3.0118 3.0556 PRESSURE: 4198000 -74.2621 -57.0276 -87.8798 -57.0284 -21.5025 -143.899 -87.8793 -143.899 215.797 GPRESSURE: 4198000 -49.5638 -73.1599 -70.5396 -14.7421 -6.43322 -220.305 -104.479 -153.634 257.374 PRESSAVG: 4198000 -2.05314 21.2667 -18.8375 21.2668 20.7317 -52.3512 -18.8375 -52.3511 -8.20096 GPRESSAVG: 4198000 -2.22291 21.3222 -19.0709 21.0789 20.6552 -52.3778 -18.7802 -52.5048 -7.89703 TIMING: 4198000 CPU: 10998.2, 0.00257208/step Wall: 10998.2, 0.00257208/step, 4.14534 hours remaining, 209.324219 MB of memory in use. ENERGY: 4198000 586.7172 1834.7163 1722.8154 105.3617 -212446.7610 18416.4000 0.0000 0.0000 34624.6217 -155156.1286 300.2827 -189780.7503 -155061.9211 300.2089 40.0108 67.1256 561408.4046 3.4925 3.5118 PRESSURE: 4199000 28.7841 42.4779 94.2408 42.4768 -229.743 -57.7257 94.2402 -57.7258 -149.362 GPRESSURE: 4199000 54.1589 61.9198 133.416 87.9853 -185.71 -114.389 86.3173 -5.15495 -118.594 PRESSAVG: 4199000 10.0783 8.18575 -10.7503 8.18578 23.0594 -6.28229 -10.7503 -6.28229 -19.0435 GPRESSAVG: 4199000 10.4308 8.82666 -11.0786 7.93041 22.9144 -5.79 -10.3505 -6.05498 -19.3596 TIMING: 4199000 CPU: 11000.8, 0.00256749/step Wall: 11000.8, 0.00256749/step, 4.13722 hours remaining, 209.394531 MB of memory in use. ENERGY: 4199000 620.4749 1773.2002 1733.5576 99.4817 -212509.3756 18155.0725 0.0000 0.0000 34634.1094 -155493.4793 300.3650 -190127.5887 -155396.4273 299.4865 -116.7739 -83.3818 561771.6047 4.6980 4.6618 PRESSURE: 4200000 49.5673 6.46141 20.7408 6.46089 -0.990165 48.8085 20.7398 48.8086 -2.46447 GPRESSURE: 4200000 92.84 3.70656 68.9126 -56.1542 75.2255 60.5904 -34.7584 27.0604 -12.4257 PRESSAVG: 4200000 -1.14571 -19.8539 25.4969 -19.8539 11.3175 -9.45006 25.4969 -9.45005 -1.58922 GPRESSAVG: 4200000 -1.21632 -19.999 26.1162 -19.5504 11.0386 -9.74709 25.0853 -9.473 -1.48055 TIMING: 4200000 CPU: 11003.3, 0.00257008/step Wall: 11003.3, 0.00257008/step, 4.14068 hours remaining, 209.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4200000 626.3740 1722.8933 1741.1565 101.4272 -212913.3870 18430.0029 0.0000 0.0000 34625.7251 -155665.8080 300.2922 -190291.5331 -155569.4190 298.9813 15.3709 51.8799 560902.5044 2.8609 2.7806 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4200000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4200000 WRITING COORDINATES TO RESTART FILE AT STEP 4200000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4200000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 11007.4 LDB: ============== END OF LOAD BALANCING =============== 11007.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11007.4 LDB: ============= START OF LOAD BALANCING ============== 11007.6 LDB: Largest compute 5839 load 0.023134 is 19.3% of average load 0.119623 LDB: Average compute 0.001338 is 1.1% of average load 0.119623 LDB: TIME 11007.6 LOAD: AVG 0.119623 MAX 0.163293 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.742 MB LDB: TIME 11007.6 LOAD: AVG 0.119623 MAX 0.163293 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.984 MB LDB: TIME 11007.6 LOAD: AVG 0.119623 MAX 0.163293 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.984 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11007.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11007.6 PRESSURE: 4201000 215.596 59.9732 47.7399 59.9735 37.4691 121.206 47.7407 121.207 -62.6819 GPRESSURE: 4201000 206.812 93.0152 6.18692 -23.039 84.3778 133.171 132.315 125.941 -4.74384 PRESSAVG: 4201000 -37.4204 24.7977 0.00429994 24.7977 49.0116 3.91157 0.00428495 3.91158 -13.5057 GPRESSAVG: 4201000 -37.3754 24.7668 -0.348991 24.8903 48.9692 4.15516 0.346656 4.16443 -13.4959 TIMING: 4201000 CPU: 11006, 0.0026653/step Wall: 11006, 0.0026653/step, 4.29335 hours remaining, 208.429688 MB of memory in use. ENERGY: 4201000 561.0025 1793.9607 1702.3048 94.6621 -212485.5054 18256.1154 0.0000 0.0000 34598.7088 -155478.7511 300.0579 -190077.4599 -155391.3100 298.7399 63.4610 95.4820 560813.0794 -0.6382 -0.6340 PRESSURE: 4202000 -110.255 179.664 3.62726 179.665 63.249 17.819 3.62885 17.8199 -130.235 GPRESSURE: 4202000 -100.342 175.194 -7.16464 161.656 104.15 75.9631 97.044 -56.945 -84.2572 PRESSAVG: 4202000 5.58673 7.00948 21.769 7.00945 -6.77238 5.73102 21.769 5.73103 -5.00803 GPRESSAVG: 4202000 5.35482 7.00851 21.7042 6.9796 -6.72989 5.61855 21.6337 5.58433 -5.16093 TIMING: 4202000 CPU: 11008.6, 0.00257564/step Wall: 11008.6, 0.00257564/step, 4.14821 hours remaining, 208.445312 MB of memory in use. ENERGY: 4202000 633.8833 1763.7655 1702.6159 113.0368 -212748.6749 18450.9907 0.0000 0.0000 34487.9270 -155596.4557 299.0972 -190084.3827 -155503.2567 298.5974 -59.0802 -26.8164 561798.2160 -2.0646 -2.1787 PRESSURE: 4203000 -73.7115 25.5419 -16.3945 25.5421 49.1138 3.0438 -16.3947 3.04514 215.679 GPRESSURE: 4203000 -33.3143 21.3535 -94.0999 103.644 57.9189 -54.1912 6.61354 -11.9014 259.361 PRESSAVG: 4203000 8.24392 5.21027 23.7571 5.21031 28.5916 -31.5919 23.7571 -31.592 -40.0185 GPRESSAVG: 4203000 8.37395 5.62967 23.8244 5.32851 28.4979 -31.5278 23.8221 -31.5599 -40.1012 TIMING: 4203000 CPU: 11011.2, 0.00256892/step Wall: 11011.2, 0.00256892/step, 4.13668 hours remaining, 208.460938 MB of memory in use. ENERGY: 4203000 554.3577 1775.6407 1733.4632 101.5015 -212495.5428 18318.9216 0.0000 0.0000 34269.3382 -155742.3199 297.2015 -190011.6580 -155646.2285 298.4887 63.6938 94.6552 563562.7414 -1.0610 -1.0764 PRESSURE: 4204000 -14.2697 52.4717 -114.61 52.4709 94.8083 -41.1905 -114.611 -41.1904 -112.12 GPRESSURE: 4204000 50.9678 -11.7928 -51.2123 45.9578 85.3789 -33.8377 -176.269 -54.0471 -61.3756 PRESSAVG: 4204000 35.1071 17.2152 17.6218 17.2152 -11.1419 -3.52888 17.6218 -3.52883 5.57584 GPRESSAVG: 4204000 34.9685 17.2352 17.868 17.1286 -11.0195 -3.28478 17.6746 -3.26214 5.51612 TIMING: 4204000 CPU: 11013.7, 0.00256986/step Wall: 11013.7, 0.00256986/step, 4.13748 hours remaining, 208.460938 MB of memory in use. ENERGY: 4204000 590.2399 1786.8163 1744.6556 126.5832 -212679.9570 18332.9838 0.0000 0.0000 34600.6027 -155498.0754 300.0744 -190098.6781 -155401.5766 298.6388 -10.5272 24.9904 561636.0717 9.8470 9.8217 LDB: ============= START OF LOAD BALANCING ============== 11017.6 LDB: ============== END OF LOAD BALANCING =============== 11017.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11017.6 LDB: ============= START OF LOAD BALANCING ============== 11017.9 LDB: Largest compute 5839 load 0.024502 is 20.5% of average load 0.119658 LDB: Average compute 0.001335 is 1.1% of average load 0.119658 LDB: TIME 11017.9 LOAD: AVG 0.119658 MAX 0.16396 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.746 MB LDB: TIME 11017.9 LOAD: AVG 0.119658 MAX 0.16396 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.766 MB LDB: TIME 11017.9 LOAD: AVG 0.119658 MAX 0.16396 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.766 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11017.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11017.9 PRESSURE: 4205000 -168.046 -96.9072 40.4665 -96.907 80.5784 99.9946 40.4674 99.9945 -468.939 GPRESSURE: 4205000 -141.023 -108.248 108.235 -104.768 178.339 177.319 -2.50451 96.4504 -492.497 PRESSAVG: 4205000 1.22307 26.6753 23.7623 26.6753 8.43898 -13.4448 23.7623 -13.4448 -16.2104 GPRESSAVG: 4205000 1.08449 26.5261 23.4638 26.6478 8.66708 -13.2299 23.8999 -13.6058 -16.4271 TIMING: 4205000 CPU: 11016.3, 0.00259557/step Wall: 11016.3, 0.00259557/step, 4.17814 hours remaining, 209.015625 MB of memory in use. ENERGY: 4205000 618.3458 1802.1998 1733.1358 104.5812 -212605.7588 17983.1179 0.0000 0.0000 34332.8103 -156031.5681 297.7519 -190364.3784 -155943.3278 297.9776 -185.4687 -151.7269 559632.6498 -2.1828 -2.2252 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4205000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4205000 WRITING COORDINATES TO RESTART FILE AT STEP 4205000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4205000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4206000 230.073 23.9508 -28.0129 23.9508 -27.1124 -38.1209 -28.0117 -38.1215 -49.1105 GPRESSURE: 4206000 220.067 118.561 -30.1075 67.0326 15.3746 -75.785 25.0366 -7.56485 20.1738 PRESSAVG: 4206000 35.7529 21.1111 33.9592 21.111 -22.4088 -13.8608 33.9592 -13.8607 -19.9444 GPRESSAVG: 4206000 35.6139 21.016 34.1077 21.3397 -22.7506 -14.1245 34.0051 -13.577 -19.5825 TIMING: 4206000 CPU: 11020.1, 0.00375175/step Wall: 11020.1, 0.00375175/step, 6.03823 hours remaining, 209.066406 MB of memory in use. ENERGY: 4206000 631.0692 1748.6010 1742.7251 103.0825 -213092.8661 18578.3529 0.0000 0.0000 34405.7528 -155883.2827 298.3845 -190289.0355 -155793.6357 297.7715 51.2835 85.2053 561316.8569 -2.2001 -2.2397 PRESSURE: 4207000 -109.294 -16.6076 -66.0342 -16.6077 -71.7984 -38.8584 -66.034 -38.8602 -106.094 GPRESSURE: 4207000 -72.486 -16.7102 -51.5024 104.575 -39.6081 -19.8396 -80.8361 -74.375 -75.6125 PRESSAVG: 4207000 -2.34352 -14.6768 23.3407 -14.6768 12.0458 -11.3993 23.3406 -11.3994 -11.6153 GPRESSAVG: 4207000 -2.22876 -14.8977 23.435 -14.5349 12.0811 -11.2686 23.0052 -11.5607 -11.6502 TIMING: 4207000 CPU: 11022.6, 0.00256121/step Wall: 11022.6, 0.00256121/step, 4.12141 hours remaining, 209.066406 MB of memory in use. ENERGY: 4207000 586.0363 1796.9321 1749.8526 96.0105 -212068.9177 18160.6028 0.0000 0.0000 34431.5787 -155247.9046 298.6085 -189679.4833 -155152.6313 298.8393 -95.7288 -62.5689 562954.6168 -0.6377 -0.5993 PRESSURE: 4208000 -210.155 -89.6126 68.0423 -89.6125 -85.941 24.1538 68.0415 24.1537 46.4652 GPRESSURE: 4208000 -152.917 -84.302 75.1113 -55.8394 -68.8336 59.5419 18.7972 34.3841 69.2766 PRESSAVG: 4208000 -11.9396 -7.72203 13.5774 -7.72205 -12.1971 -29.0701 13.5774 -29.0701 30.7421 GPRESSAVG: 4208000 -11.8667 -7.67786 13.2264 -7.88914 -12.0536 -28.7765 13.4726 -29.3121 30.6023 TIMING: 4208000 CPU: 11025.2, 0.00256423/step Wall: 11025.2, 0.00256423/step, 4.12556 hours remaining, 209.066406 MB of memory in use. ENERGY: 4208000 614.5043 1785.9722 1702.6457 109.3499 -212349.8416 18267.3409 0.0000 0.0000 34514.2781 -155355.7506 299.3257 -189870.0287 -155263.4257 299.8497 -83.2104 -50.8248 563201.8272 2.2018 2.2273 LDB: ============= START OF LOAD BALANCING ============== 11029.1 LDB: ============== END OF LOAD BALANCING =============== 11029.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11029.1 LDB: ============= START OF LOAD BALANCING ============== 11029.4 LDB: Largest compute 5839 load 0.023908 is 20.0% of average load 0.119671 LDB: Average compute 0.001344 is 1.1% of average load 0.119671 LDB: TIME 11029.4 LOAD: AVG 0.119671 MAX 0.16266 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.25 MB LDB: TIME 11029.4 LOAD: AVG 0.119671 MAX 0.16266 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.27 MB LDB: TIME 11029.4 LOAD: AVG 0.119671 MAX 0.16266 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.27 MB LDB: ============== END OF LOAD BALANCING =============== 11029.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11029.4 PRESSURE: 4209000 -213.351 67.6069 0.249215 67.6055 -243.345 0.290516 0.249234 0.290416 -54.2622 GPRESSURE: 4209000 -177.051 55.6338 -32.9155 15.9492 -225.157 -8.66406 93.7271 -8.34851 -19.5892 PRESSAVG: 4209000 -21.7323 18.8577 0.538872 18.8577 7.87378 -28.9373 0.538858 -28.9373 22.8478 GPRESSAVG: 4209000 -22.0032 19.2336 0.468602 18.5294 7.96604 -29.7399 0.875828 -28.0911 23.0299 TIMING: 4209000 CPU: 11027.8, 0.00257903/step Wall: 11027.8, 0.00257903/step, 4.14865 hours remaining, 209.449219 MB of memory in use. ENERGY: 4209000 602.7780 1777.3380 1710.4034 104.8172 -211956.7187 17900.3751 0.0000 0.0000 34361.2999 -155499.7071 297.9990 -189861.0070 -155405.3255 298.9814 -170.3193 -140.5988 562084.9280 2.9964 2.9976 PRESSURE: 4210000 -40.8637 159.659 -71.083 159.659 -138.854 -174.798 -71.0832 -174.796 -23.9874 GPRESSURE: 4210000 15.3262 211.453 -60.5712 71.1444 -111.407 -208.79 -52.0699 -214.62 2.66062 PRESSAVG: 4210000 -25.0224 3.51278 14.2118 3.51277 -2.95214 -9.02616 14.2118 -9.02616 29.5244 GPRESSAVG: 4210000 -25.1515 3.26748 13.8732 3.9554 -2.92826 -8.49583 14.2826 -9.66775 29.4655 TIMING: 4210000 CPU: 11030.3, 0.00256796/step Wall: 11030.3, 0.00256796/step, 4.13014 hours remaining, 209.652344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4210000 608.6232 1729.7119 1727.0026 108.7687 -212087.7575 18082.9273 0.0000 0.0000 34417.9755 -155412.7484 298.4905 -189830.7238 -155320.8460 298.3922 -67.9017 -31.1400 562421.5576 0.5166 0.4619 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4210000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4210000 WRITING COORDINATES TO RESTART FILE AT STEP 4210000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4210000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4211000 -224.597 75.3211 -81.4283 75.322 -50.842 -212.467 -81.4289 -212.469 -150.942 GPRESSURE: 4211000 -194.114 6.22441 -173.687 124.237 -28.908 -110.373 -149.381 -282.454 -102.686 PRESSAVG: 4211000 -21.9235 -16.3045 25.4768 -16.3045 33.1037 1.53134 25.4767 1.53134 5.12848 GPRESSAVG: 4211000 -21.9938 -16.1206 25.8496 -16.2815 32.8689 1.7177 25.0548 1.50438 5.21186 TIMING: 4211000 CPU: 11033, 0.00264219/step Wall: 11033, 0.00264219/step, 4.24878 hours remaining, 209.652344 MB of memory in use. ENERGY: 4211000 563.8900 1788.1271 1736.8033 102.4935 -211666.6903 17961.3345 0.0000 0.0000 34417.4030 -155096.6389 298.4856 -189514.0419 -155001.7123 299.1072 -142.1270 -108.5693 563104.2240 5.4362 5.3623 PRESSURE: 4212000 57.0967 39.9748 38.8099 39.9734 11.8317 -112.803 38.8102 -112.803 -15.0988 GPRESSURE: 4212000 117.322 70.147 94.1747 19.4965 53.2155 -117.73 11.1653 -29.0248 -31.9471 PRESSAVG: 4212000 1.27538 19.5258 10.9932 19.5258 0.946796 -28.3111 10.9932 -28.3111 2.2717 GPRESSAVG: 4212000 1.23081 19.4344 10.7184 19.819 1.24599 -28.5308 11.3054 -27.9181 2.17475 TIMING: 4212000 CPU: 11035.5, 0.00256309/step Wall: 11035.5, 0.00256309/step, 4.12088 hours remaining, 209.652344 MB of memory in use. ENERGY: 4212000 659.9662 1872.6322 1720.0146 100.2028 -212578.7551 18438.4068 0.0000 0.0000 34396.9541 -155390.5784 298.3082 -189787.5325 -155294.1287 299.0706 17.9432 46.1967 563429.3142 1.4980 1.5505 LDB: ============= START OF LOAD BALANCING ============== 11039.5 LDB: ============== END OF LOAD BALANCING =============== 11039.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11039.5 LDB: ============= START OF LOAD BALANCING ============== 11039.7 LDB: Largest compute 5839 load 0.023817 is 19.9% of average load 0.119681 LDB: Average compute 0.001340 is 1.1% of average load 0.119681 LDB: TIME 11039.7 LOAD: AVG 0.119681 MAX 0.16504 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.988 MB LDB: TIME 11039.7 LOAD: AVG 0.119681 MAX 0.16504 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.992 MB LDB: TIME 11039.7 LOAD: AVG 0.119681 MAX 0.16504 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.992 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11039.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11039.7 PRESSURE: 4213000 -126.439 1.72712 -32.245 1.72624 -61.2533 45.6639 -32.2447 45.6633 48.5813 GPRESSURE: 4213000 -50.9932 -7.15833 7.18057 6.31293 -25.0239 133.821 -7.03046 73.1519 38.4238 PRESSAVG: 4213000 -18.7808 2.84946 -18.9393 2.84943 -10.6676 19.1563 -18.9393 19.1563 35.3696 GPRESSAVG: 4213000 -18.8129 2.69859 -19.1882 2.54595 -10.5132 19.4568 -18.7811 19.0286 35.5372 TIMING: 4213000 CPU: 11038.1, 0.00257963/step Wall: 11038.1, 0.00257963/step, 4.14676 hours remaining, 208.222656 MB of memory in use. ENERGY: 4213000 611.7635 1809.6914 1735.8539 109.6926 -212076.7654 18186.0959 0.0000 0.0000 34381.4921 -155242.1760 298.1741 -189623.6681 -155147.3728 299.8569 -46.3703 -12.5311 561398.8107 1.9737 2.0703 PRESSURE: 4214000 -309.624 138.201 200.088 138.202 -71.8304 -28.2533 200.088 -28.2527 -361.287 GPRESSURE: 4214000 -283.801 10.2623 153.34 119.295 -69.3444 -14.4409 252.759 -43.829 -300.182 PRESSAVG: 4214000 13.6934 0.654567 26.6698 0.654597 -7.90342 5.58416 26.6698 5.58415 -4.3839 GPRESSAVG: 4214000 13.7481 0.998935 26.5805 0.312975 -8.05698 5.62822 26.7019 5.53257 -4.66971 TIMING: 4214000 CPU: 11040.7, 0.00256676/step Wall: 11040.7, 0.00256676/step, 4.12536 hours remaining, 208.292969 MB of memory in use. ENERGY: 4214000 640.2495 1809.2720 1720.1927 96.0411 -211883.6549 18165.5789 0.0000 0.0000 34458.9948 -154993.3259 298.8463 -189452.3207 -154908.1417 299.9267 -247.5805 -217.7759 563738.1423 0.4687 0.3405 PRESSURE: 4215000 -3.01707 -97.148 74.8825 -97.1469 29.4162 102.83 74.8834 102.83 223.087 GPRESSURE: 4215000 86.1898 -202.027 67.3617 -48.0585 49.8479 69.3809 42.8887 91.316 228.312 PRESSAVG: 4215000 -4.45576 -1.44863 -14.9096 -1.44864 -14.7937 -26.3369 -14.9096 -26.3369 14.9961 GPRESSAVG: 4215000 -4.42406 -1.97378 -14.7636 -1.41763 -14.8237 -26.471 -15.0956 -26.3218 15.3241 TIMING: 4215000 CPU: 11043.3, 0.00257094/step Wall: 11043.3, 0.00257094/step, 4.13136 hours remaining, 208.570312 MB of memory in use. ENERGY: 4215000 571.1697 1764.8946 1713.0857 94.0986 -212543.2808 18359.6784 0.0000 0.0000 34572.6611 -155467.6929 299.8320 -190040.3539 -155364.1210 299.9786 83.1619 121.4499 561390.5216 -1.4178 -1.3079 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4215000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4215000 WRITING COORDINATES TO RESTART FILE AT STEP 4215000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4215000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4216000 199.06 128.567 2.84374 128.566 190.864 -55.5227 2.84399 -55.5236 37.2891 GPRESSURE: 4216000 258.119 72.5006 -29.4283 162.003 221.787 -82.7785 13.0356 -23.1591 35.7098 PRESSAVG: 4216000 14.2683 -9.88413 1.26061 -9.88409 13.9479 -43.7647 1.26062 -43.7647 -23.285 GPRESSAVG: 4216000 14.4842 -9.72692 1.51297 -9.95347 14.1732 -43.8953 0.985141 -43.5358 -23.5977 TIMING: 4216000 CPU: 11045.9, 0.00266839/step Wall: 11045.9, 0.00266839/step, 4.28722 hours remaining, 208.570312 MB of memory in use. ENERGY: 4216000 636.1400 1701.7050 1745.6526 102.4347 -212560.6145 18457.8230 0.0000 0.0000 34428.1274 -155488.7320 298.5786 -189916.8593 -155398.8569 298.5293 142.4044 171.8719 562469.0463 1.6437 1.6866 LDB: ============= START OF LOAD BALANCING ============== 11049.9 LDB: ============== END OF LOAD BALANCING =============== 11049.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11049.9 LDB: ============= START OF LOAD BALANCING ============== 11050.1 LDB: Largest compute 5838 load 0.022240 is 18.6% of average load 0.119719 LDB: Average compute 0.001332 is 1.1% of average load 0.119719 LDB: TIME 11050.1 LOAD: AVG 0.119719 MAX 0.161627 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.941 MB LDB: TIME 11050.1 LOAD: AVG 0.119719 MAX 0.161627 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.113 MB LDB: TIME 11050.1 LOAD: AVG 0.119719 MAX 0.161627 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.113 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11050.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11050.1 PRESSURE: 4217000 -141.411 -9.85457 109.342 -9.85456 -8.93177 13.166 109.34 13.1657 64.1931 GPRESSURE: 4217000 -56.6923 -49.1821 -4.24185 64.3317 39.6929 -2.62995 125.115 52.9153 29.0917 PRESSAVG: 4217000 20.456 21.3013 -0.928425 21.3013 -2.56383 -16.5351 -0.928444 -16.5351 -22.9353 GPRESSAVG: 4217000 20.1983 21.283 -1.38766 21.1699 -2.73737 -16.4647 -0.532285 -16.9964 -22.7244 TIMING: 4217000 CPU: 11048.5, 0.00257286/step Wall: 11048.5, 0.00257286/step, 4.13301 hours remaining, 207.195312 MB of memory in use. ENERGY: 4217000 617.3105 1759.8509 1717.1360 111.9685 -212473.1493 18336.9483 0.0000 0.0000 34428.9840 -155500.9512 298.5860 -189929.9352 -155407.7411 299.0183 -28.7164 4.0308 562451.4794 -1.6811 -1.7545 PRESSURE: 4218000 116.641 17.6824 118.358 17.6818 60.3751 34.7475 118.358 34.7466 365.031 GPRESSURE: 4218000 109.765 45.6766 171.511 4.13208 129.956 57.1097 103.262 -33.1599 383.326 PRESSAVG: 4218000 -19.373 -1.21288 -9.68933 -1.21283 -23.8451 49.183 -9.68935 49.183 33.242 GPRESSAVG: 4218000 -19.2267 -1.11304 -9.44193 -0.940332 -23.7284 49.0242 -9.89208 49.1885 32.9306 TIMING: 4218000 CPU: 11051.1, 0.00256197/step Wall: 11051.1, 0.00256197/step, 4.11481 hours remaining, 207.195312 MB of memory in use. ENERGY: 4218000 617.9135 1787.2407 1749.2786 101.2042 -212694.7696 18562.7707 0.0000 0.0000 34550.8396 -155325.5222 299.6428 -189876.3618 -155226.4982 299.0502 180.6825 207.6823 562515.0684 -3.3254 -3.3415 PRESSURE: 4219000 -54.543 100.114 17.9858 100.114 -178.002 59.314 17.9854 59.3128 -197.56 GPRESSURE: 4219000 -69.1991 128.464 117.8 40.2036 -122.86 4.61247 -12.2884 65.7927 -143.768 PRESSAVG: 4219000 7.7217 9.18244 9.0595 9.18243 -22.2037 8.42829 9.05948 8.4283 7.2841 GPRESSAVG: 4219000 7.6621 8.96986 9.36563 9.11761 -22.2006 8.06297 9.24425 8.91386 7.40901 TIMING: 4219000 CPU: 11053.6, 0.00255957/step Wall: 11053.6, 0.00255957/step, 4.11024 hours remaining, 207.195312 MB of memory in use. ENERGY: 4219000 596.6555 1849.7413 1733.3645 96.7681 -212193.8633 18138.6510 0.0000 0.0000 34465.7206 -155312.9624 298.9046 -189778.6829 -155213.1416 298.9779 -143.3682 -111.9425 562744.3100 -2.3993 -2.3765 PRESSURE: 4220000 81.3277 -148.107 129.321 -148.107 -161.671 73.906 129.32 73.9067 30.9379 GPRESSURE: 4220000 123.153 -213.076 20.2371 -97.7475 -139.299 107.131 199.472 87.1446 75.5482 PRESSAVG: 4220000 27.3211 8.1698 -7.83563 8.16976 -46.8491 -2.1924 -7.83563 -2.19236 8.76546 GPRESSAVG: 4220000 26.9973 8.61163 -8.24381 8.04887 -46.6661 -1.84683 -7.89748 -2.79855 8.80192 TIMING: 4220000 CPU: 11056.2, 0.00256666/step Wall: 11056.2, 0.00256666/step, 4.12091 hours remaining, 207.398438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4220000 587.5309 1809.6628 1725.6024 103.1340 -212380.0234 18339.1463 0.0000 0.0000 34640.1701 -155174.7770 300.4175 -189814.9470 -155080.5179 299.9102 -16.4685 19.8006 562513.3371 -3.5875 -3.6223 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4220000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4220000 WRITING COORDINATES TO RESTART FILE AT STEP 4220000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4220000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 11061.9 LDB: ============== END OF LOAD BALANCING =============== 11061.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11061.9 LDB: ============= START OF LOAD BALANCING ============== 11062.2 LDB: Largest compute 5838 load 0.021106 is 17.6% of average load 0.119676 LDB: Average compute 0.001334 is 1.1% of average load 0.119676 LDB: TIME 11062.2 LOAD: AVG 0.119676 MAX 0.160714 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.148 MB LDB: TIME 11062.2 LOAD: AVG 0.119676 MAX 0.160714 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.148 MB LDB: TIME 11062.2 LOAD: AVG 0.119676 MAX 0.160714 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.148 MB LDB: ============== END OF LOAD BALANCING =============== 11062.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11062.2 PRESSURE: 4221000 105.966 -105.318 -81.2651 -105.317 114.789 -127.926 -81.2653 -127.924 94.6194 GPRESSURE: 4221000 152.962 -142.718 -136.152 -192.502 138.165 -120.271 -40.3506 -113.442 133.771 PRESSAVG: 4221000 35.9697 -6.36931 -8.23921 -6.36929 -46.7979 -8.67085 -8.23921 -8.67082 16.7403 GPRESSAVG: 4221000 36.2744 -6.36433 -8.37292 -6.65446 -46.9815 -8.66227 -7.83686 -8.44472 16.5491 TIMING: 4221000 CPU: 11060.6, 0.004396/step Wall: 11060.6, 0.004396/step, 7.0568 hours remaining, 208.187500 MB of memory in use. ENERGY: 4221000 601.4540 1796.4390 1714.1711 96.3953 -212403.3287 18405.7289 0.0000 0.0000 34706.3738 -155082.7666 300.9917 -189789.1404 -154990.8530 299.7653 105.1250 141.6326 562993.3887 1.9707 1.9473 PRESSURE: 4222000 101.942 142.43 -58.0177 142.43 278.875 76.512 -58.0168 76.5121 -74.242 GPRESSURE: 4222000 129.634 97.1101 -86.4784 113.554 265.569 84.2173 -16.0409 100.215 7.17536 PRESSAVG: 4222000 -43.3668 -21.9274 4.39998 -21.9274 41.9621 -19.1374 4.39998 -19.1374 10.6249 GPRESSAVG: 4222000 -43.3597 -21.8012 4.63685 -21.7739 41.8154 -19.3468 3.8805 -18.8185 10.7806 TIMING: 4222000 CPU: 11063.2, 0.00257198/step Wall: 11063.2, 0.00257198/step, 4.12803 hours remaining, 208.406250 MB of memory in use. ENERGY: 4222000 610.2805 1770.2385 1742.5789 117.8403 -212454.6849 18571.5965 0.0000 0.0000 34652.5297 -154989.6205 300.5247 -189642.1502 -154893.0493 300.0901 102.1919 134.1259 562080.8242 3.0734 3.0788 PRESSURE: 4223000 -8.96637 7.89501 -245.586 7.89573 -70.3333 31.0064 -245.587 31.006 -30.5735 GPRESSURE: 4223000 16.1256 7.37609 -101.072 14.1499 -32.2272 -15.0932 -255.749 69.4984 -7.9676 PRESSAVG: 4223000 -4.26465 26.1968 -12.4106 26.1969 34.3605 -10.3929 -12.4106 -10.3929 -6.96663 GPRESSAVG: 4223000 -4.30903 25.7964 -12.6967 26.5402 34.5108 -10.2703 -11.8538 -10.6762 -6.92653 TIMING: 4223000 CPU: 11065.7, 0.00256714/step Wall: 11065.7, 0.00256714/step, 4.11955 hours remaining, 208.406250 MB of memory in use. ENERGY: 4223000 614.5563 1774.8594 1734.0621 120.1266 -212239.4063 18307.7582 0.0000 0.0000 34713.8319 -154974.2119 301.0564 -189688.0438 -154884.1475 300.1606 -36.6244 -8.0231 563174.5997 7.7097 7.7584 PRESSURE: 4224000 -85.0252 76.4605 -133.867 76.46 -248.882 -124.115 -133.868 -124.115 -127.763 GPRESSURE: 4224000 -72.7075 146.643 -171.534 24.8944 -241.742 -199.83 -134.687 -64.2367 -43.6258 PRESSAVG: 4224000 -7.77406 16.6779 1.15337 16.6779 -3.25812 12.6318 1.15331 12.6318 -13.2973 GPRESSAVG: 4224000 -7.69263 17.4586 1.32602 15.9499 -3.33564 12.9001 0.931993 12.5319 -13.5567 TIMING: 4224000 CPU: 11068.3, 0.00256599/step Wall: 11068.3, 0.00256599/step, 4.11699 hours remaining, 208.406250 MB of memory in use. ENERGY: 4224000 631.9047 1834.1480 1727.0277 103.5898 -212290.5715 18048.8828 0.0000 0.0000 34482.9169 -155462.1016 299.0537 -189945.0185 -155369.3095 299.2223 -153.8903 -119.3583 561028.0636 -8.1098 -8.1950 LDB: ============= START OF LOAD BALANCING ============== 11072.2 LDB: ============== END OF LOAD BALANCING =============== 11072.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11072.2 LDB: ============= START OF LOAD BALANCING ============== 11072.5 LDB: Largest compute 5839 load 0.024018 is 20.1% of average load 0.119724 LDB: Average compute 0.001338 is 1.1% of average load 0.119724 LDB: TIME 11072.5 LOAD: AVG 0.119724 MAX 0.161478 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.188 MB LDB: TIME 11072.5 LOAD: AVG 0.119724 MAX 0.161478 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.207 MB LDB: TIME 11072.5 LOAD: AVG 0.119724 MAX 0.161478 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.207 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11072.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11072.5 PRESSURE: 4225000 -222.672 -59.7121 -57.183 -59.7124 -190.547 -155.663 -57.1838 -155.663 -166.123 GPRESSURE: 4225000 -160.752 -48.4003 -6.60064 -83.9579 -184.164 -199.031 8.36534 -209.085 -131.414 PRESSAVG: 4225000 55.0198 20.2193 -11.108 20.2194 -14.076 12.0712 -11.108 12.0711 -36.1716 GPRESSAVG: 4225000 55.163 19.3131 -11.1648 21.0335 -14.2999 12.0603 -11.3517 12.123 -36.0543 TIMING: 4225000 CPU: 11070.9, 0.00258738/step Wall: 11070.9, 0.00258738/step, 4.1506 hours remaining, 206.808594 MB of memory in use. ENERGY: 4225000 586.2707 1765.1500 1740.6308 97.3273 -212170.5122 18199.5258 0.0000 0.0000 34285.7028 -155495.9047 297.3434 -189781.6075 -155399.7934 298.6097 -193.1142 -158.7764 563189.5449 1.5908 1.6029 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4225000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4225000 WRITING COORDINATES TO RESTART FILE AT STEP 4225000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4225000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4226000 89.4561 -2.79605 -59.3247 -2.79559 -198.715 124.266 -59.3257 124.267 -425.871 GPRESSURE: 4226000 169.843 -15.3839 -33.1723 50.0446 -178.404 116.784 -194.597 33.1619 -433.548 PRESSAVG: 4226000 4.62271 6.03465 -38.3376 6.03466 11.1404 5.82237 -38.3376 5.82244 -21.095 GPRESSAVG: 4226000 4.73243 6.64484 -38.6424 5.45633 11.287 5.54272 -38.0393 6.00564 -21.0904 TIMING: 4226000 CPU: 11073.6, 0.0026706/step Wall: 11073.6, 0.0026706/step, 4.28334 hours remaining, 207.007812 MB of memory in use. ENERGY: 4226000 630.1390 1811.5601 1746.6890 109.1515 -211822.2502 18101.6833 0.0000 0.0000 34468.6953 -154954.3321 298.9304 -189423.0274 -154864.2945 299.5535 -178.3765 -147.3694 563397.4377 -1.7773 -1.6904 PRESSURE: 4227000 91.7758 -58.6834 -40.6619 -58.6829 -268.538 117.443 -40.6611 117.444 -225.796 GPRESSURE: 4227000 116.637 -89.2397 -42.0391 -73.6239 -183.938 72.9915 -96.5039 114.802 -232.001 PRESSAVG: 4227000 -27.8253 -1.25941 -3.93615 -1.25936 7.93641 8.32809 -3.93614 8.32805 17.5198 GPRESSAVG: 4227000 -28.0244 -1.61067 -3.29892 -0.766972 8.0486 8.14142 -3.96559 8.10857 17.4888 TIMING: 4227000 CPU: 11076.1, 0.00257049/step Wall: 11076.1, 0.00257049/step, 4.12207 hours remaining, 207.007812 MB of memory in use. ENERGY: 4227000 573.7081 1792.1177 1735.9278 95.2385 -212112.2247 18004.0565 0.0000 0.0000 34459.7388 -155451.4374 298.8527 -189911.1762 -155362.0183 299.5997 -134.1860 -99.7672 561528.2198 -0.7897 -0.8290 PRESSURE: 4228000 323.854 -97.9184 -103.058 -97.9167 -83.2254 -3.48189 -103.059 -3.48137 -124.618 GPRESSURE: 4228000 309.141 -185.844 -179.171 -88.0635 29.8946 -95.0123 -144.998 87.0592 -124.762 PRESSAVG: 4228000 21.3049 6.72282 9.56857 6.72282 20.771 -9.5786 9.56861 -9.57851 -16.5877 GPRESSAVG: 4228000 21.5986 6.40942 9.48608 7.23316 20.6029 -9.2294 9.80563 -9.27543 -16.8557 TIMING: 4228000 CPU: 11078.7, 0.00256556/step Wall: 11078.7, 0.00256556/step, 4.11345 hours remaining, 207.007812 MB of memory in use. ENERGY: 4228000 600.9729 1835.6970 1708.8755 107.5745 -212474.9362 18472.0501 0.0000 0.0000 34463.0329 -155286.7334 298.8813 -189749.7662 -155198.0301 299.4267 38.6702 71.4245 562605.0106 8.4961 8.4486 LDB: ============= START OF LOAD BALANCING ============== 11082.6 LDB: ============== END OF LOAD BALANCING =============== 11082.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11082.6 LDB: ============= START OF LOAD BALANCING ============== 11082.9 LDB: Largest compute 5839 load 0.023001 is 19.2% of average load 0.119724 LDB: Average compute 0.001332 is 1.1% of average load 0.119724 LDB: TIME 11082.9 LOAD: AVG 0.119724 MAX 0.161743 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.254 MB LDB: TIME 11082.9 LOAD: AVG 0.119724 MAX 0.161743 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.254 MB LDB: TIME 11082.9 LOAD: AVG 0.119724 MAX 0.161743 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.254 MB LDB: ============== END OF LOAD BALANCING =============== 11082.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11082.9 PRESSURE: 4229000 132.98 -45.5705 -92.4248 -45.5709 -174.165 56.8284 -92.4242 56.8269 -109.185 GPRESSURE: 4229000 111.584 -73.8375 -85.5634 -8.62131 -157.896 93.1607 -98.5613 -2.45977 -11.3779 PRESSAVG: 4229000 30.8726 3.9953 15.3419 3.99532 -23.0521 10.127 15.3419 10.127 1.89428 GPRESSAVG: 4229000 30.4247 4.35401 15.2583 3.62696 -23.3321 9.73091 15.5769 9.97532 2.41695 TIMING: 4229000 CPU: 11081.3, 0.00257872/step Wall: 11081.3, 0.00257872/step, 4.13383 hours remaining, 207.953125 MB of memory in use. ENERGY: 4229000 642.9574 1795.0138 1688.4877 102.1395 -212267.9711 18229.3317 0.0000 0.0000 34439.4944 -155370.5466 298.6772 -189810.0410 -155275.5923 299.0173 -50.1234 -19.2299 562947.0701 3.2382 3.1699 PRESSURE: 4230000 -337.611 23.3928 206.343 23.3919 173.13 158.294 206.342 158.294 -132.782 GPRESSURE: 4230000 -289.736 -45.3012 144.91 27.7306 185.48 20.3693 228.575 162.47 -102.752 PRESSAVG: 4230000 11.6479 -0.335311 9.40159 -0.335312 -4.53372 8.45807 9.40155 8.45805 1.04983 GPRESSAVG: 4230000 11.6176 -0.545115 9.07874 -0.0416353 -4.31739 8.54615 9.15331 8.59169 0.793523 TIMING: 4230000 CPU: 11083.8, 0.00256665/step Wall: 11083.8, 0.00256665/step, 4.11377 hours remaining, 208.195312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4230000 597.5968 1758.7011 1735.5334 107.1051 -212196.2418 18088.8546 0.0000 0.0000 34516.1100 -155392.3408 299.3416 -189908.4508 -155292.8904 299.4544 -99.0878 -69.0027 561521.7035 2.7213 2.6979 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4230000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4230000 WRITING COORDINATES TO RESTART FILE AT STEP 4230000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4230000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4231000 -113.366 90.0481 -14.6181 90.0478 -252.948 -84.6757 -14.618 -84.6756 -211.02 GPRESSURE: 4231000 -75.0346 99.2018 -65.6146 82.6517 -181.21 -75.4281 37.9504 -106.482 -221.027 PRESSAVG: 4231000 46.2147 -13.6827 18.0114 -13.6827 -15.3638 -0.0467382 18.0114 -0.0467807 -19.335 GPRESSAVG: 4231000 46.5576 -13.1998 18.3456 -14.0528 -15.4658 -0.121537 17.8711 -0.256844 -19.6726 TIMING: 4231000 CPU: 11086.4, 0.00258291/step Wall: 11086.4, 0.00258291/step, 4.13911 hours remaining, 208.214844 MB of memory in use. ENERGY: 4231000 627.2192 1790.8271 1724.3493 106.4529 -212089.6479 18015.5508 0.0000 0.0000 34395.1451 -155430.1036 298.2925 -189825.2487 -155347.8907 298.9999 -192.4447 -159.0904 560555.6824 3.8387 3.8064 PRESSURE: 4232000 -78.1622 -1.06144 -103.06 -1.06268 -221.404 -34.4118 -103.061 -34.4118 -111.854 GPRESSURE: 4232000 -65.1772 35.8708 -76.5177 -71.6659 -128.819 -54.9754 -140.148 34.6502 -104.705 PRESSAVG: 4232000 35.769 -22.3558 12.7034 -22.3557 -16.6756 19.9904 12.7034 19.9904 -2.4393 GPRESSAVG: 4232000 35.5705 -22.5063 12.5866 -22.5473 -16.8436 20.1285 12.5206 20.4084 -2.26437 TIMING: 4232000 CPU: 11089, 0.00256651/step Wall: 11089, 0.00256651/step, 4.11212 hours remaining, 208.203125 MB of memory in use. ENERGY: 4232000 612.1524 1790.5346 1736.1232 107.7104 -212088.4966 18103.2282 0.0000 0.0000 34614.6531 -155124.0947 300.1962 -189738.7478 -155028.0515 299.8445 -137.1404 -99.5673 563562.1171 5.5514 5.4875 LDB: ============= START OF LOAD BALANCING ============== 11092.9 LDB: ============== END OF LOAD BALANCING =============== 11092.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11092.9 LDB: ============= START OF LOAD BALANCING ============== 11093.2 LDB: Largest compute 5839 load 0.023646 is 19.8% of average load 0.119724 LDB: Average compute 0.001339 is 1.1% of average load 0.119724 LDB: TIME 11093.2 LOAD: AVG 0.119724 MAX 0.163315 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.398 MB LDB: TIME 11093.2 LOAD: AVG 0.119724 MAX 0.163315 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.398 MB LDB: TIME 11093.2 LOAD: AVG 0.119724 MAX 0.163315 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.398 MB LDB: ============== END OF LOAD BALANCING =============== 11093.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11093.2 PRESSURE: 4233000 -2.78415 -79.6613 243.242 -79.6607 -157.584 -106.66 243.241 -106.66 -135.879 GPRESSURE: 4233000 16.3728 -57.279 227.582 -30.9297 -124.043 -157.089 175.468 -92.3635 -95.1528 PRESSAVG: 4233000 9.36502 -9.79695 18.1414 -9.79689 -15.7445 -0.371935 18.1415 -0.371914 -7.1233 GPRESSAVG: 4233000 9.19173 -10.0064 18.4079 -9.55373 -15.7114 -0.349512 18.1683 -0.605181 -7.01118 TIMING: 4233000 CPU: 11091.6, 0.00257718/step Wall: 11091.6, 0.00257718/step, 4.1285 hours remaining, 208.996094 MB of memory in use. ENERGY: 4233000 582.0075 1791.3322 1710.5665 96.7332 -212085.7913 18069.6179 0.0000 0.0000 34515.1641 -155320.3697 299.3334 -189835.5338 -155229.5833 299.5045 -98.7492 -67.6078 562577.7927 -4.5009 -4.5103 PRESSURE: 4234000 19.3485 -84.8979 34.7489 -84.8972 -145.825 75.8789 34.7489 75.8774 219.321 GPRESSURE: 4234000 46.488 -144.798 -40.3646 -87.7825 -98.1599 66.788 33.7896 112.975 238.724 PRESSAVG: 4234000 -8.22586 4.76764 20.6426 4.76762 -15.7807 15.6509 20.6426 15.6509 20.3731 GPRESSAVG: 4234000 -8.13424 4.59954 20.7627 4.67644 -15.38 15.4011 20.6058 15.9424 20.4546 TIMING: 4234000 CPU: 11094.1, 0.0025598/step Wall: 11094.1, 0.0025598/step, 4.09994 hours remaining, 209.269531 MB of memory in use. ENERGY: 4234000 573.9251 1713.9386 1725.9943 95.9291 -212495.7945 18318.9120 0.0000 0.0000 34367.9087 -155699.1867 298.0563 -190067.0954 -155602.3410 298.7653 30.9480 62.3506 559194.9164 -1.2112 -1.0199 PRESSURE: 4235000 -118.681 52.1832 -83.3225 52.1833 -144.633 81.5576 -83.323 81.5573 -46.2354 GPRESSURE: 4235000 -98.2253 64.0361 -68.2285 -34.6833 -148.013 114.543 -123.744 66.6498 44.8995 PRESSAVG: 4235000 -28.8479 4.5801 -1.67882 4.5801 9.99578 11.8461 -1.67883 11.8461 10.7058 GPRESSAVG: 4235000 -28.439 4.86847 -1.85069 4.46519 9.81777 11.876 -1.66161 11.5983 10.605 TIMING: 4235000 CPU: 11096.7, 0.00255928/step Wall: 11096.7, 0.00255928/step, 4.09841 hours remaining, 209.269531 MB of memory in use. ENERGY: 4235000 636.1197 1756.6065 1711.8354 93.9615 -212551.9459 18170.2273 0.0000 0.0000 34409.0169 -155774.1787 298.4128 -190183.1957 -155684.5976 298.1917 -103.1834 -67.1130 562214.1027 -2.7154 -2.6721 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4235000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4235000 WRITING COORDINATES TO RESTART FILE AT STEP 4235000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4235000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4236000 224.472 -97.4586 -183.839 -97.4589 -98.4874 -64.9676 -183.84 -64.9684 -107.759 GPRESSURE: 4236000 213.756 -17.6148 -196.542 -30.6897 -6.09575 -47.8104 -137.22 -134.118 -91.8688 PRESSAVG: 4236000 2.05154 -4.43082 -7.03053 -4.4308 14.2663 -18.1651 -7.03055 -18.165 10.528 GPRESSAVG: 4236000 1.97752 -4.60941 -7.03231 -4.27684 14.4534 -17.8917 -6.53084 -18.1304 10.4293 TIMING: 4236000 CPU: 11099.3, 0.00258177/step Wall: 11099.3, 0.00258177/step, 4.13369 hours remaining, 209.269531 MB of memory in use. ENERGY: 4236000 620.1173 1774.1050 1721.7391 109.3427 -212245.3621 18280.1417 0.0000 0.0000 34446.5847 -155293.3316 298.7386 -189739.9163 -155198.7516 298.5958 6.0752 38.5970 561771.1991 8.9486 8.9534 LDB: ============= START OF LOAD BALANCING ============== 11103.2 LDB: ============== END OF LOAD BALANCING =============== 11103.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11103.2 LDB: ============= START OF LOAD BALANCING ============== 11103.4 LDB: Largest compute 5838 load 0.020217 is 16.9% of average load 0.119713 LDB: Average compute 0.001338 is 1.1% of average load 0.119713 LDB: TIME 11103.4 LOAD: AVG 0.119713 MAX 0.160713 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.754 MB LDB: TIME 11103.4 LOAD: AVG 0.119713 MAX 0.160713 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.754 MB LDB: TIME 11103.4 LOAD: AVG 0.119713 MAX 0.160713 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.754 MB LDB: ============== END OF LOAD BALANCING =============== 11103.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11103.5 PRESSURE: 4237000 130.537 190.052 -0.158665 190.052 554.702 102.547 -0.158942 102.546 -56.765 GPRESSURE: 4237000 89.558 75.8016 -73.1815 266.761 586.573 98.2077 69.6434 143.925 58.7866 PRESSAVG: 4237000 -21.392 44.4742 -10.1412 44.4742 -6.68971 -22.7087 -10.1413 -22.7087 32.4949 GPRESSAVG: 4237000 -21.6029 44.1956 -9.68551 44.6438 -6.72411 -22.7096 -10.7441 -22.7129 32.6783 TIMING: 4237000 CPU: 11101.8, 0.00257846/step Wall: 11101.8, 0.00257846/step, 4.12768 hours remaining, 208.445312 MB of memory in use. ENERGY: 4237000 577.6854 1761.0168 1692.9624 108.5484 -212909.6141 18603.4676 0.0000 0.0000 34807.3744 -155358.5591 301.8676 -190165.9336 -155266.0725 299.4206 209.4914 244.9724 562020.9065 1.4710 1.4504 PRESSURE: 4238000 32.282 -134.677 -95.1048 -134.678 248.283 83.823 -95.1046 83.8241 -26.5668 GPRESSURE: 4238000 27.1578 -81.8525 -115.016 -123.603 292.644 -4.33496 -133.522 124.143 28.465 PRESSAVG: 4238000 -37.01 -1.50719 27.3987 -1.50716 -8.11129 15.4823 27.3987 15.4824 32.2799 GPRESSAVG: 4238000 -37.1269 -1.0287 26.8576 -1.92038 -8.00064 15.0164 27.7149 15.41 32.0827 TIMING: 4238000 CPU: 11104.4, 0.00256231/step Wall: 11104.4, 0.00256231/step, 4.10113 hours remaining, 208.515625 MB of memory in use. ENERGY: 4238000 588.8305 1723.4450 1703.3008 110.4251 -212100.8470 18267.1365 0.0000 0.0000 34415.8362 -155291.8729 298.4720 -189707.7091 -155203.3585 299.5827 84.6660 116.0889 561605.8376 -4.2805 -4.3483 PRESSURE: 4239000 -36.7327 -38.9211 -30.5388 -38.9215 53.7823 5.78632 -30.5391 5.78709 -91.456 GPRESSURE: 4239000 -43.2754 -120.796 -37.2436 22.5319 84.1317 -5.4507 -14.9839 15.213 -16.1717 PRESSAVG: 4239000 -5.7972 -11.6186 -10.0672 -11.6186 11.8026 -19.679 -10.0672 -19.679 10.4328 GPRESSAVG: 4239000 -5.77708 -11.5419 -9.5573 -11.3857 11.3154 -19.2922 -10.2693 -19.8764 10.7952 TIMING: 4239000 CPU: 11107, 0.00256961/step Wall: 11107, 0.00256961/step, 4.11208 hours remaining, 208.718750 MB of memory in use. ENERGY: 4239000 614.2746 1777.7064 1734.6287 95.2611 -212409.1596 18173.2783 0.0000 0.0000 34370.4023 -155643.6083 298.0780 -190014.0106 -155548.8191 298.4699 -24.8021 8.2282 562248.1098 5.4794 5.4445 PRESSURE: 4240000 5.92606 71.8286 -4.60751 71.8289 20.088 222.894 -4.60866 222.892 14.4076 GPRESSURE: 4240000 36.5524 159.835 -43.4675 19.2243 99.2951 195.999 60.8027 196.565 11.1571 PRESSAVG: 4240000 -17.4566 25.8261 11.5798 25.8261 26.8027 -0.80716 11.5798 -0.807189 -2.73836 GPRESSAVG: 4240000 -17.2386 25.8978 11.436 25.8462 26.9064 -0.614611 11.6201 -0.826949 -3.25429 TIMING: 4240000 CPU: 11109.5, 0.00256868/step Wall: 11109.5, 0.00256868/step, 4.10989 hours remaining, 208.718750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4240000 615.2540 1819.8055 1741.4185 94.7172 -212223.6434 18207.1623 0.0000 0.0000 34242.5043 -155502.7816 296.9688 -189745.2858 -155413.9482 298.4562 13.4739 49.0015 560347.9215 2.2026 2.1378 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4240000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4240000 WRITING COORDINATES TO RESTART FILE AT STEP 4240000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4240000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 11113.8 LDB: ============== END OF LOAD BALANCING =============== 11113.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11113.8 LDB: ============= START OF LOAD BALANCING ============== 11114.1 LDB: Largest compute 5839 load 0.020588 is 17.2% of average load 0.119670 LDB: Average compute 0.001340 is 1.1% of average load 0.119670 LDB: TIME 11114.1 LOAD: AVG 0.11967 MAX 0.160965 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.91 MB LDB: TIME 11114.1 LOAD: AVG 0.11967 MAX 0.160965 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.113 MB LDB: TIME 11114.1 LOAD: AVG 0.11967 MAX 0.160965 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.113 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11114.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11114.1 PRESSURE: 4241000 226.783 -97.7188 -148.188 -97.7197 33.4251 19.8712 -148.188 19.8712 -2.41746 GPRESSURE: 4241000 263.23 -41.5772 -133.642 -141.546 21.0486 -20.8217 -154.712 -8.10279 85.8709 PRESSAVG: 4241000 -18.3335 6.56351 9.09278 6.56357 13.595 4.68536 9.09278 4.68543 16.1088 GPRESSAVG: 4241000 -18.6442 6.32833 8.50577 6.59899 13.7307 4.33533 9.73876 4.70501 16.4453 TIMING: 4241000 CPU: 11112.5, 0.0029497/step Wall: 11112.5, 0.0029497/step, 4.7187 hours remaining, 207.984375 MB of memory in use. ENERGY: 4241000 571.4263 1831.6457 1696.9628 101.2614 -212837.3714 18439.6793 0.0000 0.0000 34720.7537 -155475.6421 301.1164 -190196.3958 -155387.5263 299.0347 85.9301 123.3832 560231.0611 3.7901 3.8439 PRESSURE: 4242000 19.9481 -151.539 -252.956 -151.54 -150.818 7.66995 -252.955 7.66858 6.49798 GPRESSURE: 4242000 61.3135 -113.55 -231.067 -136.274 -154.367 -28.6563 -286.536 42.5865 65.0901 PRESSAVG: 4242000 13.3137 -9.44475 -20.0583 -9.44472 -19.6756 -2.44545 -20.0583 -2.4455 -0.220433 GPRESSAVG: 4242000 13.1776 -9.69778 -19.4484 -9.45946 -19.5943 -2.15199 -20.6735 -2.59204 -0.24833 TIMING: 4242000 CPU: 11115.1, 0.00257185/step Wall: 11115.1, 0.00257185/step, 4.11353 hours remaining, 208.187500 MB of memory in use. ENERGY: 4242000 584.3931 1793.8840 1735.0004 98.7604 -212113.6178 18048.6733 0.0000 0.0000 34597.6949 -155255.2118 300.0492 -189852.9067 -155161.0168 299.2860 -41.4572 -9.3211 560720.6238 -2.1941 -2.2217 PRESSURE: 4243000 -170.044 -160.405 78.3387 -160.406 62.9671 94.8831 78.3391 94.8826 -39.5358 GPRESSURE: 4243000 -161.094 -165.308 74.4763 -148.209 150.705 94.4419 -26.5745 65.6667 -36.0737 PRESSAVG: 4243000 4.0429 -37.2536 -4.60127 -37.2537 14.3734 0.954181 -4.60127 0.954127 -1.11854 GPRESSAVG: 4243000 3.95927 -36.9755 -4.47216 -37.3541 14.585 1.09922 -4.59615 0.910273 -1.31055 TIMING: 4243000 CPU: 11117.6, 0.00256959/step Wall: 11117.6, 0.00256959/step, 4.10921 hours remaining, 208.187500 MB of memory in use. ENERGY: 4243000 601.8861 1793.9517 1713.6295 106.5585 -212390.5235 18201.9912 0.0000 0.0000 34678.5549 -155293.9517 300.7504 -189972.5065 -155198.0493 299.5521 -48.8708 -15.4873 561366.2264 5.7659 5.7446 PRESSURE: 4244000 -2.8347 21.0653 -122.795 21.0652 -289.392 -34.3397 -122.795 -34.3396 -108.072 GPRESSURE: 4244000 -46.3813 36.6934 -258.209 121.375 -244.208 14.6461 -56.0391 -9.94718 -18.6385 PRESSAVG: 4244000 -29.5389 -16.1656 2.50492 -16.1656 21.033 -1.11999 2.50497 -1.12003 26.8449 GPRESSAVG: 4244000 -29.4797 -16.2826 2.41775 -15.6332 20.9379 -1.3729 2.62803 -1.07199 26.4947 TIMING: 4244000 CPU: 11120.2, 0.00256468/step Wall: 11120.2, 0.00256468/step, 4.10064 hours remaining, 208.187500 MB of memory in use. ENERGY: 4244000 594.2728 1724.6958 1723.5851 107.4317 -212333.1797 18162.7217 0.0000 0.0000 34650.4280 -155370.0445 300.5065 -190020.4725 -155275.4205 299.6011 -133.4330 -103.0761 562088.4109 6.1130 5.9843 LDB: ============= START OF LOAD BALANCING ============== 11124.1 LDB: ============== END OF LOAD BALANCING =============== 11124.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11124.1 LDB: ============= START OF LOAD BALANCING ============== 11124.4 LDB: Largest compute 5839 load 0.021214 is 17.7% of average load 0.119734 LDB: Average compute 0.001338 is 1.1% of average load 0.119734 LDB: TIME 11124.4 LOAD: AVG 0.119734 MAX 0.162335 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.223 MB LDB: TIME 11124.4 LOAD: AVG 0.119734 MAX 0.162335 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.281 MB LDB: TIME 11124.4 LOAD: AVG 0.119734 MAX 0.162335 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.281 MB LDB: ============== END OF LOAD BALANCING =============== 11124.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11124.4 PRESSURE: 4245000 -109.257 -87.9464 -173.743 -87.9464 -45.0881 -179.171 -173.742 -179.171 -137.349 GPRESSURE: 4245000 -97.1872 -53.3968 -227.45 -11.7194 -32.4484 -153.226 -184.151 -182.225 -83.3034 PRESSAVG: 4245000 0.3862 -13.6371 -14.3217 -13.6371 -14.6518 10.1557 -14.3217 10.1557 15.6554 GPRESSAVG: 4245000 0.42585 -13.9364 -14.3691 -13.8285 -14.9524 9.87835 -14.3489 10.4842 15.7337 TIMING: 4245000 CPU: 11122.8, 0.0025841/step Wall: 11122.8, 0.0025841/step, 4.13097 hours remaining, 207.269531 MB of memory in use. ENERGY: 4245000 594.6512 1803.4439 1712.9427 97.9581 -212317.1750 18177.3887 0.0000 0.0000 34458.3170 -155472.4733 298.8404 -189930.7903 -155379.3866 299.1459 -97.2313 -70.9796 563286.7270 0.4632 0.4024 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4245000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4245000 WRITING COORDINATES TO RESTART FILE AT STEP 4245000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4245000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4246000 -136.124 47.0872 -91.2511 47.088 83.1311 -153.654 -91.2514 -153.654 -72.2375 GPRESSURE: 4246000 -66.9313 71.7351 -173.964 11.1022 112.731 -105.15 -57.6137 -186.025 -76.0661 PRESSAVG: 4246000 -43.8136 16.6689 -19.0316 16.6689 34.7354 -8.77905 -19.0316 -8.77905 31.2778 GPRESSAVG: 4246000 -44.1068 16.8712 -19.2979 16.4605 34.9154 -8.88421 -19.1377 -8.81667 31.4553 TIMING: 4246000 CPU: 11125.4, 0.00258177/step Wall: 11125.4, 0.00258177/step, 4.12653 hours remaining, 207.472656 MB of memory in use. ENERGY: 4246000 570.7420 1751.9771 1732.4150 93.2266 -211957.3408 18200.5341 0.0000 0.0000 34555.1829 -155053.2631 299.6805 -189608.4460 -154958.5801 300.0189 -41.7436 -10.0888 563826.2325 7.3999 7.4213 PRESSURE: 4247000 170.984 179.023 3.68121 179.022 66.9594 -4.8833 3.68202 -4.88296 -360.534 GPRESSURE: 4247000 174.86 56.3152 -72.9616 144.01 79.1774 39.9594 95.1327 -111.27 -291.518 PRESSAVG: 4247000 -10.5569 17.5827 -21.0042 17.5827 1.06349 -10.1613 -21.0042 -10.1613 7.84392 GPRESSAVG: 4247000 -10.5373 17.3132 -20.7475 17.8295 1.14858 -9.97012 -20.6662 -10.2778 7.84785 TIMING: 4247000 CPU: 11127.9, 0.00256619/step Wall: 11127.9, 0.00256619/step, 4.10092 hours remaining, 207.472656 MB of memory in use. ENERGY: 4247000 611.0311 1836.1265 1698.4239 97.5020 -212322.5958 18201.0641 0.0000 0.0000 34742.4180 -155136.0302 301.3043 -189878.4482 -155040.0102 299.8911 -40.8637 -12.4935 562351.8857 -0.5498 -0.5136 PRESSURE: 4248000 37.296 61.1128 -76.4786 61.1131 -194.397 -108.301 -76.4792 -108.302 -182.924 GPRESSURE: 4248000 36.1396 -52.7983 -117.212 137.096 -196.35 -46.1146 -16.1681 -88.3626 -75.4408 PRESSAVG: 4248000 -36.4092 26.7437 -24.0006 26.7437 33.7868 3.55889 -24.0006 3.55885 -6.68155 GPRESSAVG: 4248000 -36.4787 26.3364 -24.1139 26.6667 33.9923 3.6808 -24.4938 3.2641 -6.44149 TIMING: 4248000 CPU: 11130.5, 0.00256992/step Wall: 11130.5, 0.00256992/step, 4.10616 hours remaining, 207.472656 MB of memory in use. ENERGY: 4248000 582.6541 1754.3751 1723.2768 104.6297 -212216.1904 18073.6749 0.0000 0.0000 34612.7866 -155364.7930 300.1800 -189977.5797 -155267.4450 299.7972 -113.3416 -78.5503 562657.1708 -3.1013 -2.9760 LDB: ============= START OF LOAD BALANCING ============== 11134.4 LDB: ============== END OF LOAD BALANCING =============== 11134.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11134.4 LDB: ============= START OF LOAD BALANCING ============== 11134.7 LDB: Largest compute 5838 load 0.021694 is 18.1% of average load 0.119619 LDB: Average compute 0.001339 is 1.1% of average load 0.119619 LDB: TIME 11134.7 LOAD: AVG 0.119619 MAX 0.162063 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.453 MB LDB: TIME 11134.7 LOAD: AVG 0.119619 MAX 0.162063 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.531 MB LDB: TIME 11134.7 LOAD: AVG 0.119619 MAX 0.162063 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.531 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11134.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11134.7 PRESSURE: 4249000 136.041 -4.24136 71.6215 -4.24229 -91.1543 67.3253 71.6211 67.3249 227.909 GPRESSURE: 4249000 175.446 -98.1359 67.5161 -29.9673 -61.2082 65.8082 78.2965 13.2041 255.621 PRESSAVG: 4249000 25.335 -2.01782 -3.46369 -2.01785 -5.27311 -10.789 -3.46366 -10.789 -17.6596 GPRESSAVG: 4249000 25.3777 -1.98236 -3.132 -1.89865 -5.42474 -10.8756 -3.19395 -10.7197 -17.5099 TIMING: 4249000 CPU: 11133.1, 0.00258139/step Wall: 11133.1, 0.00258139/step, 4.12378 hours remaining, 206.039062 MB of memory in use. ENERGY: 4249000 588.4805 1829.5409 1688.0958 93.5800 -212534.4476 18466.0753 0.0000 0.0000 34437.0047 -155431.6703 298.6556 -189868.6750 -155338.9229 299.0434 90.9317 123.2863 562278.4875 0.8008 0.8143 PRESSURE: 4250000 -9.36682 -156.289 104.1 -156.289 96.8764 -41.8249 104.1 -41.8237 32.0454 GPRESSURE: 4250000 17.597 -83.658 38.7348 -138.954 156.452 -7.63483 95.5066 -89.562 45.2434 PRESSAVG: 4250000 -3.94784 -17.0179 -2.02912 -17.0179 -0.0281797 34.3356 -2.02916 34.3356 -9.753 GPRESSAVG: 4250000 -3.77606 -16.7947 -1.96035 -17.1071 -0.0968163 34.2693 -2.26196 34.7914 -9.89756 TIMING: 4250000 CPU: 11135.7, 0.00257187/step Wall: 11135.7, 0.00257187/step, 4.10785 hours remaining, 206.242188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4250000 597.8464 1770.6564 1739.1008 92.3674 -212418.1073 18296.7716 0.0000 0.0000 34383.8974 -155537.4673 298.1950 -189921.3647 -155442.9582 299.6324 39.8517 73.0976 560828.7816 -4.5763 -4.5901 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4250000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4250000 WRITING COORDINATES TO RESTART FILE AT STEP 4250000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4250000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4251000 102.644 -68.4824 27.3148 -68.4806 -87.2187 95.456 27.3147 95.4544 231.614 GPRESSURE: 4251000 85.1205 -140.594 -57.6528 -44.0236 34.3171 188.72 78.7612 8.17593 225.362 PRESSAVG: 4251000 29.1584 -0.832611 -29.8904 -0.83263 -1.69463 -24.0581 -29.8904 -24.0582 -4.15194 GPRESSAVG: 4251000 28.9619 -0.578987 -29.7469 -1.03122 -1.37893 -23.488 -30.1568 -24.4093 -4.18221 TIMING: 4251000 CPU: 11138.2, 0.00258846/step Wall: 11138.2, 0.00258846/step, 4.13363 hours remaining, 206.242188 MB of memory in use. ENERGY: 4251000 577.4498 1820.1550 1716.1454 87.0405 -212619.8851 18436.4517 0.0000 0.0000 34628.4571 -155354.1856 300.3159 -189982.6427 -155256.9023 299.2211 82.3463 114.9331 562737.0879 7.7706 7.8003 PRESSURE: 4252000 17.6289 21.7615 -47.2968 21.762 -187.603 108.227 -47.2969 108.225 -112.804 GPRESSURE: 4252000 95.4505 5.19202 80.3248 49.8139 -186.043 -10.8623 -82.8215 161.231 -77.7696 PRESSAVG: 4252000 27.4031 6.28755 -34.5913 6.28756 -28.9916 -5.67977 -34.5913 -5.67976 -13.1198 GPRESSAVG: 4252000 27.3858 6.09903 -34.8364 6.70665 -28.7753 -5.91607 -34.3009 -5.68895 -13.0698 TIMING: 4252000 CPU: 11140.8, 0.00256687/step Wall: 11140.8, 0.00256687/step, 4.09844 hours remaining, 206.242188 MB of memory in use. ENERGY: 4252000 596.5896 1783.2630 1711.9590 87.8178 -212113.4720 18165.4554 0.0000 0.0000 34595.5000 -155172.8872 300.0301 -189768.3872 -155078.0291 299.2618 -94.2592 -56.1208 563261.2165 -4.9028 -4.8197 LDB: ============= START OF LOAD BALANCING ============== 11144.7 LDB: ============== END OF LOAD BALANCING =============== 11144.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11144.7 LDB: ============= START OF LOAD BALANCING ============== 11145 LDB: Largest compute 5839 load 0.020977 is 17.5% of average load 0.119662 LDB: Average compute 0.001338 is 1.1% of average load 0.119662 LDB: TIME 11145 LOAD: AVG 0.119662 MAX 0.161548 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.227 MB LDB: TIME 11145 LOAD: AVG 0.119662 MAX 0.161548 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.297 MB LDB: TIME 11145 LOAD: AVG 0.119662 MAX 0.161548 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.297 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11145 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11145 PRESSURE: 4253000 -165.993 -1.84713 138.298 -1.84785 -85.3924 131.418 138.299 131.417 -361.845 GPRESSURE: 4253000 -155.005 60.3845 153.054 34.7341 -72.1156 119.118 157.209 108.11 -294.847 PRESSAVG: 4253000 -16.2884 -8.13519 10.8142 -8.13517 0.286661 7.79483 10.8142 7.79487 13.7045 GPRESSAVG: 4253000 -16.2084 -8.42195 10.9626 -8.33147 -0.271887 7.5811 11.2701 8.44689 14.0569 TIMING: 4253000 CPU: 11143.4, 0.00258442/step Wall: 11143.4, 0.00258442/step, 4.12574 hours remaining, 207.664062 MB of memory in use. ENERGY: 4253000 626.3672 1775.5836 1720.5814 106.6760 -212415.1881 17989.8936 0.0000 0.0000 34590.4864 -155605.6000 299.9866 -190196.0864 -155513.7424 299.1119 -204.4103 -173.9894 561009.3707 -0.7657 -0.8078 PRESSURE: 4254000 24.874 3.25952 221.681 3.25895 -3.37454 90.1962 221.681 90.1952 -14.2116 GPRESSURE: 4254000 84.153 -21.8396 222.814 -0.332932 6.40563 87.8125 212.977 67.1624 14.45 PRESSAVG: 4254000 -35.3181 -8.86907 19.3761 -8.86907 25.0238 19.2028 19.3761 19.2028 -6.77552 GPRESSAVG: 4254000 -34.9498 -8.83622 19.5404 -8.52713 24.935 19.3306 19.1705 18.9717 -6.87311 TIMING: 4254000 CPU: 11146, 0.00257174/step Wall: 11146, 0.00257174/step, 4.10478 hours remaining, 207.917969 MB of memory in use. ENERGY: 4254000 601.4161 1865.4272 1723.4003 97.1868 -212033.2033 18072.2911 0.0000 0.0000 34373.8300 -155299.6519 298.1077 -189673.4819 -155206.2116 299.0906 2.4293 35.0029 560871.4417 -5.6900 -5.6293 PRESSURE: 4255000 295.661 75.1027 16.1052 75.1034 136.926 -128.373 16.1059 -128.373 -81.2823 GPRESSURE: 4255000 351.501 83.0089 69.6791 40.732 134.705 -106.392 -0.726749 -59.419 -51.5353 PRESSAVG: 4255000 -1.09217 -9.42848 -4.95536 -9.4284 -19.8266 -46.4728 -4.95536 -46.4728 13.8305 GPRESSAVG: 4255000 -1.55978 -9.81092 -5.56399 -9.78805 -19.3796 -46.3408 -4.59212 -46.8017 13.8328 TIMING: 4255000 CPU: 11148.5, 0.002565/step Wall: 11148.5, 0.002565/step, 4.09331 hours remaining, 207.917969 MB of memory in use. ENERGY: 4255000 606.9832 1762.5384 1755.0145 101.9688 -212206.7820 18400.7114 0.0000 0.0000 34548.4861 -155031.0797 299.6224 -189579.5658 -154933.0826 299.4639 117.1014 144.8902 561518.0989 -2.3628 -2.3689 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4255000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4255000 WRITING COORDINATES TO RESTART FILE AT STEP 4255000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4255000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4256000 142.556 -4.81306 -90.2086 -4.81224 210.253 -20.664 -90.2078 -20.6656 -284.372 GPRESSURE: 4256000 190.569 -76.3564 -133.137 -8.74063 214.983 71.2322 -110.889 -108.871 -247.405 PRESSAVG: 4256000 28.2502 11.6958 9.28267 11.6959 7.30412 -13.7704 9.28266 -13.7704 -20.3745 GPRESSAVG: 4256000 28.4611 12.0884 9.41899 11.4247 7.15238 -13.8007 9.08176 -13.8083 -20.2278 TIMING: 4256000 CPU: 11151.2, 0.00267481/step Wall: 11151.2, 0.00267481/step, 4.2678 hours remaining, 208.042969 MB of memory in use. ENERGY: 4256000 612.8014 1814.7427 1706.2698 99.0991 -211826.8677 17997.2759 0.0000 0.0000 34858.1892 -154738.4896 302.3083 -189596.6788 -154651.2935 300.4695 22.8124 52.7158 561656.9320 5.0599 5.1285 LDB: ============= START OF LOAD BALANCING ============== 11155.1 LDB: ============== END OF LOAD BALANCING =============== 11155.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11155.1 LDB: ============= START OF LOAD BALANCING ============== 11155.4 LDB: Largest compute 5839 load 0.024084 is 20.1% of average load 0.119622 LDB: Average compute 0.001347 is 1.1% of average load 0.119622 LDB: TIME 11155.4 LOAD: AVG 0.119622 MAX 0.165515 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.891 MB LDB: TIME 11155.4 LOAD: AVG 0.119622 MAX 0.165515 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.969 MB LDB: TIME 11155.4 LOAD: AVG 0.119622 MAX 0.165515 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.969 MB LDB: ============== END OF LOAD BALANCING =============== 11155.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11155.4 PRESSURE: 4257000 19.68 -98.9611 -181.736 -98.9613 -78.9762 -75.1214 -181.735 -75.122 -11.8044 GPRESSURE: 4257000 21.9949 -63.1645 -89.1902 -99.0805 -61.3971 -32.2787 -234.67 -37.7345 60.9016 PRESSAVG: 4257000 -0.746189 -11.6881 -2.21127 -11.6881 2.22207 3.19076 -2.21133 3.19077 -19.3328 GPRESSAVG: 4257000 -0.920397 -11.6447 -2.04057 -11.3073 2.66984 3.20004 -2.25527 3.00662 -19.3977 TIMING: 4257000 CPU: 11153.8, 0.00257072/step Wall: 11153.8, 0.00257072/step, 4.10101 hours remaining, 208.488281 MB of memory in use. ENERGY: 4257000 628.7144 1762.6483 1734.0753 97.2973 -212347.6675 18297.3989 0.0000 0.0000 34463.6288 -155363.9045 298.8865 -189827.5333 -155269.4529 299.5533 -23.7002 7.1665 561255.7720 -5.9523 -5.8828 PRESSURE: 4258000 -109.571 123.537 172.533 123.538 13.2727 45.2542 172.533 45.2538 11.9794 GPRESSURE: 4258000 -119.924 57.0601 194.486 156.23 11.2624 -53.9976 220.161 55.3901 122.862 PRESSAVG: 4258000 8.23424 -15.3574 -14.9614 -15.3573 16.7097 -22.3562 -14.9614 -22.3562 -6.42997 GPRESSAVG: 4258000 8.11263 -15.212 -15.4844 -15.36 16.7752 -22.312 -14.4826 -22.1302 -6.49608 TIMING: 4258000 CPU: 11156.3, 0.00256031/step Wall: 11156.3, 0.00256031/step, 4.0837 hours remaining, 208.632812 MB of memory in use. ENERGY: 4258000 602.9803 1805.6811 1708.3434 109.9403 -212587.5739 18248.8077 0.0000 0.0000 34746.9354 -155364.8856 301.3434 -190111.8210 -155267.7264 299.3453 -28.1062 4.7334 560519.6527 6.1713 6.1306 PRESSURE: 4259000 -312.744 -16.5538 -92.0354 -16.5546 -56.1461 20.0781 -92.0342 20.0779 -256.275 GPRESSURE: 4259000 -254.383 -78.8864 -84.7029 17.5225 -16.2903 37.1908 -148.719 90.9755 -253.267 PRESSAVG: 4259000 -2.65911 -3.01639 10.5824 -3.01636 -27.2137 -27.2383 10.5824 -27.2383 26.4546 GPRESSAVG: 4259000 -2.2011 -3.02084 10.7487 -2.74571 -27.4933 -27.1715 10.5437 -27.2706 26.3795 TIMING: 4259000 CPU: 11158.9, 0.00255887/step Wall: 11158.9, 0.00255887/step, 4.08068 hours remaining, 208.703125 MB of memory in use. ENERGY: 4259000 622.3464 1790.3307 1755.9840 103.9980 -212027.6933 18108.1952 0.0000 0.0000 34467.0356 -155179.8034 298.9160 -189646.8390 -155083.0992 299.8745 -208.3885 -174.6466 562312.1423 -1.1394 -1.1050 WRITING VELOCITIES TO RESTART FILE AT STEP 4260000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4260000 WRITING COORDINATES TO RESTART FILE AT STEP 4260000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4260000 -368.422 -54.6541 86.1591 -54.6542 118.637 -98.1525 86.1581 -98.1516 -65.9581 GPRESSURE: 4260000 -340.668 -64.1646 14.1142 31.5412 111.007 -109.846 115.018 -28.0021 0.975588 PRESSAVG: 4260000 12.0638 2.74135 -9.99269 2.74136 10.217 -2.2222 -9.99271 -2.22223 -11.8614 GPRESSAVG: 4260000 11.6356 2.80181 -10.2329 2.50087 10.3874 -2.37219 -10.4265 -2.032 -11.7196 TIMING: 4260000 CPU: 11161.5, 0.00258206/step Wall: 11161.5, 0.00258206/step, 4.11695 hours remaining, 208.703125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4260000 577.5077 1804.5203 1715.1304 109.7785 -211967.0454 17959.8888 0.0000 0.0000 34794.2172 -155006.0026 301.7535 -189800.2197 -154918.1882 300.1920 -105.2477 -76.2285 561971.1089 3.4731 3.4345 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4260000 LDB: ============= START OF LOAD BALANCING ============== 11165.4 LDB: ============== END OF LOAD BALANCING =============== 11165.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11165.4 LDB: ============= START OF LOAD BALANCING ============== 11165.7 LDB: Largest compute 5839 load 0.023443 is 19.6% of average load 0.119638 LDB: Average compute 0.001343 is 1.1% of average load 0.119638 LDB: TIME 11165.7 LOAD: AVG 0.119638 MAX 0.163007 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.973 MB LDB: TIME 11165.7 LOAD: AVG 0.119638 MAX 0.163007 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.031 MB LDB: TIME 11165.7 LOAD: AVG 0.119638 MAX 0.163007 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.031 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11165.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11165.7 PRESSURE: 4261000 -68.1317 81.3492 -171.462 81.349 40.8132 -10.522 -171.461 -10.5227 -7.37201 GPRESSURE: 4261000 -51.0388 37.7184 -154.688 132.181 66.8907 23.2385 -193.888 1.40139 55.6213 PRESSAVG: 4261000 -12.3206 -19.8389 3.84669 -19.8389 12.1735 -5.80724 3.8467 -5.80722 4.28565 GPRESSAVG: 4261000 -12.1667 -19.8303 4.21226 -19.9356 12.0756 -6.04171 4.03418 -6.08338 4.35922 TIMING: 4261000 CPU: 11164.1, 0.00258556/step Wall: 11164.1, 0.00258556/step, 4.12181 hours remaining, 208.734375 MB of memory in use. ENERGY: 4261000 594.4007 1780.9766 1744.3969 110.8363 -212203.9706 18388.4741 0.0000 0.0000 34614.0906 -154970.7954 300.1913 -189584.8860 -154874.3963 299.9864 -11.5635 23.8244 563117.9496 1.3795 1.4227 PRESSURE: 4262000 -29.6962 94.5297 -62.4197 94.53 -248.482 43.0594 -62.4199 43.0608 -61.5807 GPRESSURE: 4262000 -14.8974 79.4337 -42.1927 79.6766 -239.109 -5.58393 -125.227 65.7373 5.68326 PRESSAVG: 4262000 -8.11871 -21.4257 9.44238 -21.4257 15.109 -14.7464 9.44238 -14.7464 9.01066 GPRESSAVG: 4262000 -8.08261 -21.252 9.25114 -21.6036 15.2052 -14.3155 9.69493 -14.6595 8.83194 TIMING: 4262000 CPU: 11166.6, 0.00256445/step Wall: 11166.6, 0.00256445/step, 4.08746 hours remaining, 209.207031 MB of memory in use. ENERGY: 4262000 595.5715 1783.7989 1691.8939 112.3280 -211513.7477 17910.0012 0.0000 0.0000 34578.8517 -154841.3025 299.8857 -189420.1542 -154742.9157 300.3579 -113.2530 -82.7743 562422.8678 5.3336 5.3182 PRESSURE: 4263000 -25.3253 93.6357 68.8138 93.6363 -221.613 84.2352 68.8138 84.2359 76.1101 GPRESSURE: 4263000 36.8849 47.7345 37.2239 112.386 -246.91 81.8394 103.449 75.3799 121.17 PRESSAVG: 4263000 12.6569 -10.8513 -22.0821 -10.8513 -36.5345 -16.289 -22.082 -16.289 45.4705 GPRESSAVG: 4263000 12.6401 -10.5477 -21.683 -10.9054 -36.5264 -16.7581 -22.4251 -16.1959 45.4646 TIMING: 4263000 CPU: 11169.2, 0.002565/step Wall: 11169.2, 0.002565/step, 4.08762 hours remaining, 209.207031 MB of memory in use. ENERGY: 4263000 610.0757 1799.4761 1708.3865 96.5687 -212146.1340 18228.5516 0.0000 0.0000 34574.6226 -155128.4529 299.8491 -189703.0755 -155032.3069 299.9712 -56.9427 -29.6184 562965.9329 7.1976 7.1928 PRESSURE: 4264000 112.794 -53.008 72.1455 -53.0074 -368.128 55.2027 72.1453 55.2016 -137.946 GPRESSURE: 4264000 93.9065 -75.4397 17.3956 -43.8905 -336.582 -74.7328 74.6789 104.283 -49.8323 PRESSAVG: 4264000 37.2149 -2.8817 -5.70284 -2.88168 -42.8132 24.2602 -5.70281 24.2602 -0.892803 GPRESSAVG: 4264000 37.0351 -3.26689 -6.05258 -2.90108 -42.5714 24.6348 -5.16376 24.2995 -0.904336 TIMING: 4264000 CPU: 11171.8, 0.00256331/step Wall: 11171.8, 0.00256331/step, 4.0842 hours remaining, 209.207031 MB of memory in use. ENERGY: 4264000 638.8076 1802.7557 1729.4847 94.3693 -211985.0293 18199.6229 0.0000 0.0000 34444.0593 -155075.9299 298.7167 -189519.9891 -154989.5000 300.3387 -131.0931 -97.5026 562003.9782 -2.1637 -2.1469 LDB: ============= START OF LOAD BALANCING ============== 11175.7 LDB: ============== END OF LOAD BALANCING =============== 11175.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11175.7 LDB: ============= START OF LOAD BALANCING ============== 11175.9 LDB: Largest compute 5839 load 0.023852 is 19.9% of average load 0.119606 LDB: Average compute 0.001346 is 1.1% of average load 0.119606 LDB: TIME 11175.9 LOAD: AVG 0.119606 MAX 0.161105 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 210.105 MB LDB: TIME 11175.9 LOAD: AVG 0.119606 MAX 0.161105 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.223 MB LDB: TIME 11175.9 LOAD: AVG 0.119606 MAX 0.161105 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.223 MB LDB: ============== END OF LOAD BALANCING =============== 11175.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11175.9 PRESSURE: 4265000 -64.6288 -105.779 119.853 -105.779 141.617 -6.10459 119.851 -6.10549 285.147 GPRESSURE: 4265000 7.26536 -97.9227 90.466 -156.514 146.071 28.8224 174.346 7.43846 321.59 PRESSAVG: 4265000 34.8469 -12.8186 -11.2157 -12.8186 -12.2576 -1.19054 -11.2157 -1.19058 -8.02166 GPRESSAVG: 4265000 34.8167 -12.674 -11.0393 -12.5616 -12.2124 -1.51752 -11.218 -1.19265 -7.88695 TIMING: 4265000 CPU: 11174.3, 0.00258363/step Wall: 11174.3, 0.00258363/step, 4.11587 hours remaining, 207.640625 MB of memory in use. ENERGY: 4265000 569.5260 1806.7967 1714.5360 89.8870 -212889.4853 18760.6554 0.0000 0.0000 34263.9385 -155684.1457 297.1546 -189948.0842 -155589.3039 299.3469 120.7116 158.3088 562483.4058 4.8559 4.9058 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4265000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4265000 WRITING COORDINATES TO RESTART FILE AT STEP 4265000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4265000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4266000 -164.666 44.8115 -72.4112 44.8119 353.193 66.8484 -72.4111 66.8491 51.463 GPRESSURE: 4266000 -149.021 97.9436 -99.8627 89.2179 417.976 35.401 -17.8848 134.55 81.124 PRESSAVG: 4266000 7.49577 8.68702 -24.3557 8.68704 -6.05338 29.2188 -24.3557 29.2188 15.5023 GPRESSAVG: 4266000 7.61552 8.41676 -24.6521 9.03008 -5.88817 29.2935 -24.6381 29.2976 15.4103 TIMING: 4266000 CPU: 11176.9, 0.00258852/step Wall: 11176.9, 0.00258852/step, 4.12294 hours remaining, 207.910156 MB of memory in use. ENERGY: 4266000 571.5240 1878.4549 1714.9781 96.7333 -212601.4786 18427.8832 0.0000 0.0000 34382.0966 -155529.8085 298.1794 -189911.9051 -155441.5588 298.4787 79.9967 116.6929 560841.1707 5.6482 5.7126 PRESSURE: 4267000 -173.663 29.0438 -12.3081 29.0434 -153.76 -7.9737 -12.3086 -7.97446 -246.787 GPRESSURE: 4267000 -112.125 21.7609 -32.2688 2.15701 -114.03 -2.57275 33.2904 76.8834 -250.135 PRESSAVG: 4267000 -5.51413 4.83918 -12.1276 4.83921 0.250932 8.14356 -12.1276 8.14355 25.8417 GPRESSAVG: 4267000 -5.8653 4.77357 -12.3084 4.8017 0.188232 8.04523 -12.2118 7.7982 25.9316 TIMING: 4267000 CPU: 11179.5, 0.00256808/step Wall: 11179.5, 0.00256808/step, 4.08966 hours remaining, 207.910156 MB of memory in use. ENERGY: 4267000 642.2339 1811.5160 1720.3723 94.8789 -212126.8817 18168.1477 0.0000 0.0000 34182.2800 -155507.4530 296.4465 -189689.7329 -155413.4109 299.0345 -191.4032 -158.7633 562605.1269 6.8595 6.7515 PRESSURE: 4268000 -307.193 -23.6657 -33.0155 -23.6653 -118.472 -31.5271 -33.0154 -31.5261 -326.671 GPRESSURE: 4268000 -256.41 -78.5849 36.1132 14.4475 -80.2017 12.4489 -81.4839 2.56367 -321.49 PRESSAVG: 4268000 -1.85886 -27.436 30.1471 -27.436 5.41478 -11.6485 30.1471 -11.6485 0.388707 GPRESSAVG: 4268000 -1.19113 -26.9309 30.4086 -27.8712 5.27344 -11.6819 29.755 -11.6732 0.0533457 TIMING: 4268000 CPU: 11182.1, 0.00256781/step Wall: 11182.1, 0.00256781/step, 4.08853 hours remaining, 207.910156 MB of memory in use. ENERGY: 4268000 622.6710 1757.1913 1726.5381 109.6907 -211783.4634 17834.2759 0.0000 0.0000 34417.9654 -155315.1310 298.4904 -189733.0964 -155219.5125 298.9261 -250.7789 -219.3673 562021.3926 1.3149 1.3786 LDB: ============= START OF LOAD BALANCING ============== 11186 LDB: ============== END OF LOAD BALANCING =============== 11186 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11186 LDB: ============= START OF LOAD BALANCING ============== 11186.2 LDB: Largest compute 5838 load 0.021625 is 18.1% of average load 0.119672 LDB: Average compute 0.001342 is 1.1% of average load 0.119672 LDB: TIME 11186.2 LOAD: AVG 0.119672 MAX 0.161806 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.195 MB LDB: TIME 11186.2 LOAD: AVG 0.119672 MAX 0.161806 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.398 MB LDB: TIME 11186.2 LOAD: AVG 0.119672 MAX 0.161806 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.398 MB LDB: ============== END OF LOAD BALANCING =============== 11186.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11186.3 PRESSURE: 4269000 -87.6825 79.4806 -122.534 79.4806 -222.046 -5.32301 -122.535 -5.32275 -253.411 GPRESSURE: 4269000 -100.881 4.91915 -120.56 116.389 -168.899 -13.5349 -125.753 -41.7736 -199.824 PRESSAVG: 4269000 9.93991 -44.972 -17.2892 -44.9719 15.8995 2.97716 -17.2892 2.97718 -8.44553 GPRESSAVG: 4269000 9.91457 -45.0994 -17.0704 -44.4392 16.0414 2.83873 -16.7871 2.9183 -8.52541 TIMING: 4269000 CPU: 11184.6, 0.0025794/step Wall: 11184.6, 0.0025794/step, 4.10625 hours remaining, 208.253906 MB of memory in use. ENERGY: 4269000 639.4367 1809.3568 1710.7851 95.8345 -211766.4626 18026.7796 0.0000 0.0000 34571.6583 -154912.6117 299.8233 -189484.2699 -154814.8916 299.8007 -187.7133 -156.5347 562643.9884 5.7979 5.8102 PRESSURE: 4270000 52.5099 92.0681 -22.7413 92.0687 -182.044 -59.9776 -22.7423 -59.977 -110.957 GPRESSURE: 4270000 53.0664 29.1246 -49.4946 168.588 -143.118 -59.9238 16.0352 -26.9777 -64.7435 PRESSAVG: 4270000 -2.75679 9.74391 -28.0824 9.74389 -22.4302 2.60108 -28.0824 2.60109 20.5674 GPRESSAVG: 4270000 -2.88893 9.64614 -28.6146 9.35362 -22.7381 2.75894 -27.7646 2.16765 20.8242 TIMING: 4270000 CPU: 11187.2, 0.00257156/step Wall: 11187.2, 0.00257156/step, 4.09306 hours remaining, 208.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4270000 586.5194 1724.8492 1714.6048 95.3435 -211844.3998 18001.0963 0.0000 0.0000 34729.8952 -154992.0914 301.1957 -189721.9866 -154887.6325 300.6477 -80.1635 -51.5983 561070.1555 -1.5399 -1.6009 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4270000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4270000 WRITING COORDINATES TO RESTART FILE AT STEP 4270000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4270000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4271000 -76.3512 117.121 -171.21 117.121 74.1616 11.1539 -171.211 11.1539 -106.547 GPRESSURE: 4271000 -57.72 89.5466 -136.147 94.3227 70.4098 24.2529 -228.469 5.67786 -21.7553 PRESSAVG: 4271000 48.3134 27.8912 3.39867 27.8912 -16.6884 -10.5609 3.39865 -10.5609 -26.8908 GPRESSAVG: 4271000 48.1356 27.8672 4.00274 27.6547 -16.5308 -10.7818 3.48498 -10.1972 -26.9652 TIMING: 4271000 CPU: 11189.9, 0.00266243/step Wall: 11189.9, 0.00266243/step, 4.23695 hours remaining, 208.457031 MB of memory in use. ENERGY: 4271000 599.0692 1764.2902 1745.7636 98.2063 -211943.5703 18074.9196 0.0000 0.0000 34463.7489 -155197.5726 298.8875 -189661.3215 -155103.8583 300.3241 -36.2455 -3.0218 560844.6022 1.5781 1.5466 PRESSURE: 4272000 14.7205 190.916 -5.70564 190.915 -136.131 23.5774 -5.70694 23.5771 -247.899 GPRESSURE: 4272000 35.541 154.211 16.6833 157.381 -64.341 116.029 -33.142 103.845 -241.948 PRESSAVG: 4272000 20.0758 11.3944 -38.1434 11.3945 -29.3236 -5.68341 -38.1434 -5.68344 6.23659 GPRESSAVG: 4272000 20.32 11.0326 -38.6736 11.7287 -29.2804 -5.56852 -38.1466 -5.51085 6.06743 TIMING: 4272000 CPU: 11192.4, 0.00256249/step Wall: 11192.4, 0.00256249/step, 4.0772 hours remaining, 208.457031 MB of memory in use. ENERGY: 4272000 614.2753 1782.3601 1720.5695 109.2216 -211846.3144 17926.0112 0.0000 0.0000 34589.5363 -155104.3405 299.9784 -189693.8768 -155007.5788 299.1644 -123.1034 -90.2493 561218.2011 -1.0038 -0.9643 LDB: ============= START OF LOAD BALANCING ============== 11196.4 LDB: ============== END OF LOAD BALANCING =============== 11196.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11196.4 LDB: ============= START OF LOAD BALANCING ============== 11196.6 LDB: Largest compute 5839 load 0.022076 is 18.4% of average load 0.119842 LDB: Average compute 0.001346 is 1.1% of average load 0.119842 LDB: TIME 11196.6 LOAD: AVG 0.119842 MAX 0.161007 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.965 MB LDB: TIME 11196.6 LOAD: AVG 0.119842 MAX 0.161007 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.039 MB LDB: TIME 11196.6 LOAD: AVG 0.119842 MAX 0.161007 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.039 MB LDB: ============== END OF LOAD BALANCING =============== 11196.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11196.6 PRESSURE: 4273000 -129.978 135.787 -9.10893 135.789 134.681 12.0658 -9.10831 12.0653 -29.2053 GPRESSURE: 4273000 -64.8246 93.6486 -50.5883 114.234 203.949 -29.537 7.87209 -54.1496 -55.1525 PRESSAVG: 4273000 46.0499 10.686 -22.986 10.686 -20.9703 21.7361 -22.986 21.7361 -24.5949 GPRESSAVG: 4273000 46.0193 11.1395 -23.0441 10.6604 -21.0238 21.2335 -22.931 21.4593 -24.658 TIMING: 4273000 CPU: 11195, 0.0025811/step Wall: 11195, 0.0025811/step, 4.1061 hours remaining, 209.328125 MB of memory in use. ENERGY: 4273000 609.5341 1782.2456 1736.3102 107.2675 -212201.8557 18248.2977 0.0000 0.0000 34333.9390 -155384.2616 297.7617 -189718.2006 -155290.0641 299.4749 -8.1675 27.9905 563958.6073 0.1616 0.1125 PRESSURE: 4274000 -128.385 -91.1972 -171.637 -91.1976 52.5465 64.7816 -171.636 64.7806 -59.2323 GPRESSURE: 4274000 -101.573 -95.8432 -244.495 -6.061 38.7093 -37.6303 -127.888 163.337 15.7757 PRESSAVG: 4274000 -13.7961 -1.64938 10.8504 -1.64939 28.248 -1.46388 10.8504 -1.46385 -28.3102 GPRESSAVG: 4274000 -13.8434 -1.32584 11.0149 -1.9233 28.3061 -1.14684 11.0225 -1.28717 -28.4501 TIMING: 4274000 CPU: 11197.6, 0.00257167/step Wall: 11197.6, 0.00257167/step, 4.09038 hours remaining, 209.582031 MB of memory in use. ENERGY: 4274000 605.6634 1815.8659 1721.4614 93.6964 -212376.9253 18155.5778 0.0000 0.0000 34699.9160 -155284.7443 300.9357 -189984.6603 -155193.8944 299.1081 -45.0237 -15.6960 561440.1912 -4.6194 -4.6625 PRESSURE: 4275000 135.057 -99.0896 3.40742 -99.0888 -42.5481 45.4497 3.40763 45.4509 -183.969 GPRESSURE: 4275000 125.445 -86.4239 39.9915 -79.4691 -6.94057 88.4948 105.883 71.063 -103.123 PRESSAVG: 4275000 -2.12531 -7.24306 25.8427 -7.24305 -26.6328 32.0281 25.8427 32.0281 19.5106 GPRESSAVG: 4275000 -1.89187 -7.49075 26.1717 -7.15748 -26.5274 31.9452 25.7032 31.663 19.372 TIMING: 4275000 CPU: 11200.2, 0.00256561/step Wall: 11200.2, 0.00256561/step, 4.08004 hours remaining, 209.582031 MB of memory in use. ENERGY: 4275000 614.7069 1804.8633 1763.1857 93.9253 -212553.8156 18342.5392 0.0000 0.0000 34621.1815 -155313.4137 300.2528 -189934.5952 -155217.3372 299.0894 -30.4868 5.1273 561233.9698 -3.0825 -3.0157 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4275000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4275000 WRITING COORDINATES TO RESTART FILE AT STEP 4275000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4275000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4276000 -184.732 21.8969 -95.4797 21.896 -136.438 -2.79156 -95.4785 -2.79103 -33.6375 GPRESSURE: 4276000 -177.693 68.63 -127.142 52.4331 -72.7008 -6.42798 -62.9049 26.6621 -12.1949 PRESSAVG: 4276000 19.9365 8.10462 2.86511 8.10461 15.8119 1.26642 2.86512 1.26641 -19.2668 GPRESSAVG: 4276000 20.0159 7.72275 2.93602 8.40679 15.6003 1.4478 2.94128 1.43794 -19.2996 TIMING: 4276000 CPU: 11202.7, 0.00258766/step Wall: 11202.7, 0.00258766/step, 4.11438 hours remaining, 209.652344 MB of memory in use. ENERGY: 4276000 597.8453 1748.4049 1744.4195 103.7890 -212140.6218 18292.7901 0.0000 0.0000 34509.7215 -155143.6514 299.2862 -189653.3730 -155048.3476 299.8968 -118.2691 -87.5297 563591.1307 5.4939 5.4389 LDB: ============= START OF LOAD BALANCING ============== 11206.7 LDB: ============== END OF LOAD BALANCING =============== 11206.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11206.7 LDB: ============= START OF LOAD BALANCING ============== 11206.9 LDB: Largest compute 5839 load 0.021190 is 17.7% of average load 0.119685 LDB: Average compute 0.001344 is 1.1% of average load 0.119685 LDB: TIME 11206.9 LOAD: AVG 0.119685 MAX 0.161406 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.598 MB LDB: TIME 11206.9 LOAD: AVG 0.119685 MAX 0.161406 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.598 MB LDB: TIME 11206.9 LOAD: AVG 0.119685 MAX 0.161406 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.598 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11206.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11206.9 PRESSURE: 4277000 -35.179 -45.3834 -6.20433 -45.3831 -131.718 -44.3015 -6.20474 -44.3003 -44.5802 GPRESSURE: 4277000 85.4585 55.1219 -58.5345 -90.0469 -148.769 -65.3282 29.9097 33.6036 -43.542 PRESSAVG: 4277000 7.94811 1.38582 -0.978485 1.38584 8.68985 5.07149 -0.978516 5.07148 5.13489 GPRESSAVG: 4277000 7.98732 1.64908 -0.581952 1.35707 8.64477 4.9155 -0.803943 5.05298 5.2384 TIMING: 4277000 CPU: 11205.3, 0.00258354/step Wall: 11205.3, 0.00258354/step, 4.10711 hours remaining, 207.328125 MB of memory in use. ENERGY: 4277000 589.6871 1784.5356 1712.5405 102.6975 -212061.2427 18142.4703 0.0000 0.0000 34470.9664 -155258.3453 298.9501 -189729.3117 -155165.1864 299.8905 -70.4923 -35.6175 562022.5736 7.2576 7.2902 PRESSURE: 4278000 102.49 27.8464 40.0805 27.8449 -256.572 141.89 40.081 141.891 69.1108 GPRESSURE: 4278000 133.524 88.3747 17.5092 41.2297 -202.004 68.4795 138.717 160.1 82.8253 PRESSAVG: 4278000 9.08791 7.93285 17.7979 7.93287 -5.30411 -15.1159 17.7979 -15.1159 -25.7583 GPRESSAVG: 4278000 8.9127 8.24704 17.4303 8.08355 -5.20384 -15.675 17.7289 -14.9667 -25.6854 TIMING: 4278000 CPU: 11207.9, 0.00257551/step Wall: 11207.9, 0.00257551/step, 4.09363 hours remaining, 207.531250 MB of memory in use. ENERGY: 4278000 599.6529 1778.6177 1716.4743 96.8403 -212325.6081 18293.3712 0.0000 0.0000 34790.1006 -155050.5512 301.7178 -189840.6518 -154957.4607 299.8449 -28.3239 4.7817 563599.6572 -7.3248 -7.3255 PRESSURE: 4279000 -1.97976 74.4841 71.0755 74.483 58.2569 -9.74653 71.0753 -9.74723 68.0916 GPRESSURE: 4279000 66.1444 101.931 156.297 -5.2373 31.721 -3.31662 -51.0304 2.41878 138.561 PRESSAVG: 4279000 33.685 -4.13619 1.34468 -4.13623 -20.363 14.5114 1.34471 14.5114 26.3895 GPRESSAVG: 4279000 33.496 -4.53385 1.46856 -4.1263 -20.1902 15.0019 1.21008 14.2434 26.6801 TIMING: 4279000 CPU: 11210.5, 0.00257068/step Wall: 11210.5, 0.00257068/step, 4.08525 hours remaining, 207.531250 MB of memory in use. ENERGY: 4279000 587.8741 1781.5900 1736.9568 117.3540 -212524.6006 18341.4886 0.0000 0.0000 34489.8088 -155469.5284 299.1135 -189959.3372 -155373.2413 299.4393 41.4563 78.8088 561154.2558 13.2372 13.3286 PRESSURE: 4280000 -257.433 18.6567 -180.678 18.6558 -397.547 7.36064 -180.678 7.36045 -351.954 GPRESSURE: 4280000 -191.278 25.9749 -126.339 6.70164 -357.937 -57.9999 -199.874 78.5437 -345.069 PRESSAVG: 4280000 -0.745459 -10.2166 -16.683 -10.2165 -2.66268 18.5373 -16.683 18.5373 7.74352 GPRESSAVG: 4280000 -0.310198 -9.99854 -16.9221 -10.6367 -2.81755 18.2243 -16.6661 18.4319 7.23056 TIMING: 4280000 CPU: 11213, 0.00256584/step Wall: 11213, 0.00256584/step, 4.07683 hours remaining, 207.531250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4280000 634.5035 1720.6256 1738.5945 106.9228 -211658.0133 17823.2498 0.0000 0.0000 34569.1821 -155064.9351 299.8019 -189634.1172 -154963.4255 299.2565 -335.6447 -298.0947 563991.7311 1.4451 1.3676 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4280000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4280000 WRITING COORDINATES TO RESTART FILE AT STEP 4280000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4280000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 11217.6 LDB: ============== END OF LOAD BALANCING =============== 11217.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11217.6 LDB: ============= START OF LOAD BALANCING ============== 11217.9 LDB: Largest compute 5839 load 0.022561 is 18.8% of average load 0.119745 LDB: Average compute 0.001338 is 1.1% of average load 0.119745 LDB: TIME 11217.9 LOAD: AVG 0.119745 MAX 0.162408 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.941 MB LDB: TIME 11217.9 LOAD: AVG 0.119745 MAX 0.162408 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.945 MB LDB: TIME 11217.9 LOAD: AVG 0.119745 MAX 0.162408 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.945 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11217.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11217.9 PRESSURE: 4281000 -231.639 9.16799 37.5887 9.1674 -282.615 30.5078 37.5887 30.5092 -24.8974 GPRESSURE: 4281000 -170.825 -24.0976 -18.2825 -1.63059 -291.488 58.0427 80.0798 35.8459 3.28209 PRESSAVG: 4281000 10.0584 -18.8457 -32.9904 -18.8457 18.2845 -4.14209 -32.9904 -4.14207 -10.4216 GPRESSAVG: 4281000 10.0675 -18.9251 -32.8111 -18.8448 18.5013 -4.25037 -33.3193 -4.16808 -10.3244 TIMING: 4281000 CPU: 11216.3, 0.00322943/step Wall: 11216.3, 0.00322943/step, 5.13032 hours remaining, 207.941406 MB of memory in use. ENERGY: 4281000 595.5131 1773.9277 1739.1726 93.1495 -211883.5244 17952.0569 0.0000 0.0000 34416.0591 -155313.6456 298.4739 -189729.7046 -155219.0654 299.6499 -179.7172 -153.0100 563837.4920 5.9738 6.0814 PRESSURE: 4282000 163.046 23.6078 -114.851 23.6068 -205.611 -5.47722 -114.851 -5.47836 -122.176 GPRESSURE: 4282000 210.07 39.0983 -24.1214 20.0719 -177.337 -12.6966 -195.815 146.377 -94.268 PRESSAVG: 4282000 54.0463 -11.8388 10.6529 -11.8388 -52.3482 -25.1541 10.6529 -25.1541 6.03011 GPRESSAVG: 4282000 53.7809 -11.8896 10.304 -12.1526 -52.205 -24.786 11.0777 -25.1744 5.91047 TIMING: 4282000 CPU: 11218.8, 0.00257228/step Wall: 11218.8, 0.00257228/step, 4.08564 hours remaining, 208.355469 MB of memory in use. ENERGY: 4282000 627.0137 1727.7035 1728.1996 97.6045 -212062.0626 18216.5367 0.0000 0.0000 34358.0808 -155306.9238 297.9711 -189665.0046 -155210.7229 298.7132 -54.9136 -20.5117 561086.8182 2.5761 2.4954 PRESSURE: 4283000 182.857 -11.285 -39.3611 -11.2841 -2.68399 175.714 -39.3608 175.715 -87.1541 GPRESSURE: 4283000 224.119 9.5153 -33.9217 -4.97624 38.9735 125.313 -13.585 167.399 -61.2088 PRESSAVG: 4283000 -10.6731 6.3082 -26.4842 6.30822 -2.07709 -7.03554 -26.4842 -7.03552 -13.0945 GPRESSAVG: 4283000 -10.7368 6.52472 -26.4567 6.41537 -2.22237 -6.8781 -26.7523 -7.3021 -13.0277 TIMING: 4283000 CPU: 11221.4, 0.00256898/step Wall: 11221.4, 0.00256898/step, 4.07969 hours remaining, 208.355469 MB of memory in use. ENERGY: 4283000 638.3294 1799.4977 1718.7477 97.4397 -212460.3219 18284.0570 0.0000 0.0000 34339.7206 -155582.5297 297.8119 -189922.2504 -155494.0487 299.2760 31.0064 67.2947 561742.5897 -8.6149 -8.6623 PRESSURE: 4284000 -190.272 -38.372 -10.1115 -38.3713 110.565 -5.22012 -10.1124 -5.22001 -50.9097 GPRESSURE: 4284000 -119.615 -46.4915 -98.0346 30.9073 126.494 -29.1181 65.8422 6.70789 -43.4205 PRESSAVG: 4284000 27.6704 26.4694 -10.1787 26.4694 -40.7359 -35.3203 -10.1786 -35.3203 27.4438 GPRESSAVG: 4284000 27.7338 25.8866 -10.4721 26.6367 -40.5569 -35.3462 -9.97838 -35.4387 27.1832 TIMING: 4284000 CPU: 11224, 0.00256881/step Wall: 11224, 0.00256881/step, 4.07869 hours remaining, 208.355469 MB of memory in use. ENERGY: 4284000 621.6861 1732.9921 1710.2742 107.8852 -212254.6896 18186.5913 0.0000 0.0000 34197.4235 -155697.8372 296.5778 -189895.2607 -155600.3400 298.5522 -43.5391 -12.1807 561568.2824 4.7928 4.7867 LDB: ============= START OF LOAD BALANCING ============== 11227.9 LDB: ============== END OF LOAD BALANCING =============== 11227.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11227.9 LDB: ============= START OF LOAD BALANCING ============== 11228.2 LDB: Largest compute 5838 load 0.021509 is 18.0% of average load 0.119723 LDB: Average compute 0.001343 is 1.1% of average load 0.119723 LDB: TIME 11228.2 LOAD: AVG 0.119723 MAX 0.162464 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.473 MB LDB: TIME 11228.2 LOAD: AVG 0.119723 MAX 0.162464 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.605 MB LDB: TIME 11228.2 LOAD: AVG 0.119723 MAX 0.162464 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.605 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11228.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11228.2 PRESSURE: 4285000 227.072 43.72 -6.62673 43.7192 -38.3229 -9.16342 -6.62729 -9.16229 -13.3476 GPRESSURE: 4285000 318.246 34.2014 74.0991 33.7243 -56.5627 55.454 32.1143 -1.19202 8.79476 PRESSAVG: 4285000 27.2349 25.9889 -9.18301 25.9889 -5.23202 -16.1512 -9.18299 -16.1511 -20.8603 GPRESSAVG: 4285000 27.1059 26.521 -8.72183 25.8269 -5.26404 -16.1241 -9.22616 -15.8659 -20.8108 TIMING: 4285000 CPU: 11226.6, 0.00259025/step Wall: 11226.6, 0.00259025/step, 4.11202 hours remaining, 209.359375 MB of memory in use. ENERGY: 4285000 605.0132 1727.1421 1738.3537 104.7617 -212689.9794 18448.7375 0.0000 0.0000 34419.3614 -155646.6098 298.5026 -190065.9713 -155554.7589 298.1091 58.4671 90.1593 560839.0747 0.3809 0.3437 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4285000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4285000 WRITING COORDINATES TO RESTART FILE AT STEP 4285000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4285000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4286000 -257.339 35.6412 -31.3793 35.6423 -354.851 4.8916 -31.3788 4.89121 -400.481 GPRESSURE: 4286000 -224.794 79.6013 -19.5986 -14.2473 -305.583 51.036 -5.43793 40.4263 -383.197 PRESSAVG: 4286000 35.6731 -3.91023 -24.696 -3.91021 -17.5193 2.10135 -24.6961 2.10133 4.07937 GPRESSAVG: 4286000 35.9125 -4.00053 -24.7573 -4.13304 -17.7348 1.93482 -24.8676 1.93482 4.09863 TIMING: 4286000 CPU: 11229.8, 0.0032762/step Wall: 11229.8, 0.0032762/step, 5.20006 hours remaining, 209.390625 MB of memory in use. ENERGY: 4286000 628.1372 1788.8473 1714.9810 98.4622 -211676.4041 17885.3330 0.0000 0.0000 34257.3249 -155303.3184 297.0973 -189560.6433 -155205.7036 298.9662 -337.5568 -304.5248 563633.3157 7.4111 7.4254 PRESSURE: 4287000 50.1482 -46.872 26.0426 -46.8713 -108.62 7.59289 26.0429 7.59128 -150.965 GPRESSURE: 4287000 52.3578 -49.0584 61.5842 20.3324 -76.7763 -109.919 13.8168 47.4775 -70.5233 PRESSAVG: 4287000 5.61513 -9.03733 5.26297 -9.03732 16.745 -23.548 5.26297 -23.5481 -18.5531 GPRESSAVG: 4287000 5.50275 -9.16098 5.55594 -9.02003 16.9242 -23.3934 4.85287 -24.0948 -18.598 TIMING: 4287000 CPU: 11232.4, 0.00257803/step Wall: 11232.4, 0.00257803/step, 4.0912 hours remaining, 209.390625 MB of memory in use. ENERGY: 4287000 590.6430 1809.4154 1719.8905 101.4445 -212365.1945 18187.0459 0.0000 0.0000 34512.6180 -155444.1371 299.3113 -189956.7551 -155351.1199 299.0774 -69.8122 -31.6473 562401.5232 1.2690 1.2763 PRESSURE: 4288000 -191.3 142.675 -198.246 142.677 -119.562 -71.5238 -198.246 -71.5234 -310.355 GPRESSURE: 4288000 -112.859 219.265 -262.548 100.555 -121.576 -73.9548 -150.478 -116.478 -292.381 PRESSAVG: 4288000 -20.2965 -20.5684 14.6971 -20.5683 15.4649 -9.91085 14.6972 -9.91084 0.723876 GPRESSAVG: 4288000 -20.4193 -20.8526 14.1335 -20.5468 15.6021 -10.1328 14.7969 -9.42595 0.732476 TIMING: 4288000 CPU: 11235, 0.00256621/step Wall: 11235, 0.00256621/step, 4.07172 hours remaining, 209.390625 MB of memory in use. ENERGY: 4288000 612.1045 1759.4890 1749.8432 109.2554 -212297.4389 18030.7245 0.0000 0.0000 34259.8016 -155776.2207 297.1188 -190036.0223 -155683.5694 297.9989 -207.0721 -175.6053 561704.7501 -1.3692 -1.3616 LDB: ============= START OF LOAD BALANCING ============== 11238.9 LDB: ============== END OF LOAD BALANCING =============== 11238.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11238.9 LDB: ============= START OF LOAD BALANCING ============== 11239.2 LDB: Largest compute 5839 load 0.021709 is 18.1% of average load 0.119644 LDB: Average compute 0.001339 is 1.1% of average load 0.119644 LDB: TIME 11239.2 LOAD: AVG 0.119644 MAX 0.161801 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.457 MB LDB: TIME 11239.2 LOAD: AVG 0.119644 MAX 0.161801 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.527 MB LDB: TIME 11239.2 LOAD: AVG 0.119644 MAX 0.161801 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.527 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11239.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11239.2 PRESSURE: 4289000 -22.0048 -105.466 -74.9423 -105.466 -180.357 20.1838 -74.9419 20.1834 -68.8968 GPRESSURE: 4289000 41.751 -75.0773 -105.235 -42.2515 -124.514 5.58384 -38.9925 26.344 -74.3242 PRESSAVG: 4289000 3.00448 -15.8014 16.459 -15.8014 25.9805 -5.92478 16.459 -5.92478 -32.8215 GPRESSAVG: 4289000 3.19193 -15.7353 16.6634 -16.243 25.9584 -6.01966 16.8613 -5.77905 -32.8034 TIMING: 4289000 CPU: 11237.6, 0.00258412/step Wall: 11237.6, 0.00258412/step, 4.09942 hours remaining, 207.535156 MB of memory in use. ENERGY: 4289000 576.0667 1793.1944 1716.5636 97.9970 -212362.3493 18172.3694 0.0000 0.0000 34327.5702 -155678.5881 297.7065 -190006.1582 -155583.3691 297.8419 -90.4197 -52.3623 561562.7175 -1.2788 -1.2177 PRESSURE: 4290000 28.2475 38.2181 -7.50056 38.2185 -25.7929 15.5431 -7.50117 15.5431 -116.114 GPRESSURE: 4290000 62.8036 71.415 50.3789 40.3872 -3.03903 -43.5083 -50.7459 47.4689 -84.475 PRESSAVG: 4290000 63.4304 19.368 -6.34686 19.3679 -9.60405 12.214 -6.34685 12.2139 -47.0955 GPRESSAVG: 4290000 63.5911 19.337 -6.30468 19.5754 -9.88395 12.4898 -6.73071 12.5087 -46.8845 TIMING: 4290000 CPU: 11240.1, 0.0025723/step Wall: 11240.1, 0.0025723/step, 4.07995 hours remaining, 207.738281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4290000 589.1765 1782.6364 1732.6071 104.8070 -212590.9073 18387.0825 0.0000 0.0000 34394.9313 -155599.6664 298.2907 -189994.5977 -155509.7167 298.5884 -37.8866 -8.2368 562519.4918 2.2436 2.2742 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4290000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4290000 WRITING COORDINATES TO RESTART FILE AT STEP 4290000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4290000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4291000 -36.5699 -14.8332 170.058 -14.8331 112.828 -43.4883 170.059 -43.4877 -69.938 GPRESSURE: 4291000 -31.7046 -15.0763 209.554 45.6298 127.337 -62.1847 173.694 -26.7844 3.9491 PRESSAVG: 4291000 16.1729 6.6977 11.1043 6.6977 -1.79457 6.02695 11.1043 6.02695 -8.04051 GPRESSAVG: 4291000 16.1576 6.15658 10.5632 6.79657 -2.02856 6.16068 11.4716 5.56997 -7.9904 TIMING: 4291000 CPU: 11242.7, 0.00259106/step Wall: 11242.7, 0.00259106/step, 4.10899 hours remaining, 207.863281 MB of memory in use. ENERGY: 4291000 632.4993 1769.0991 1747.3849 102.6227 -212394.3084 18266.0898 0.0000 0.0000 34308.1484 -155568.4643 297.5381 -189876.6126 -155471.2670 298.1110 2.1068 33.1940 562638.3310 2.1126 2.0462 PRESSURE: 4292000 331.749 65.8787 -111.921 65.8797 -22.1175 60.5656 -111.921 60.5659 94.139 GPRESSURE: 4292000 365.387 188.183 -184.029 82.7579 39.4029 43.5358 -74.6646 46.4014 93.3116 PRESSAVG: 4292000 6.96982 -15.7416 2.92663 -15.7416 -10.8721 -34.3085 2.92662 -34.3085 6.80834 GPRESSAVG: 4292000 6.92626 -15.5861 3.16294 -15.8475 -10.4163 -33.8517 2.24051 -34.2849 6.60143 TIMING: 4292000 CPU: 11245.3, 0.00257072/step Wall: 11245.3, 0.00257072/step, 4.07602 hours remaining, 207.863281 MB of memory in use. ENERGY: 4292000 597.1135 1825.4557 1747.7032 95.0323 -212847.6006 18514.6558 0.0000 0.0000 34495.6613 -155571.9788 299.1643 -190067.6401 -155475.5284 298.8986 134.5900 166.0339 561598.1993 0.9687 1.0371 LDB: ============= START OF LOAD BALANCING ============== 11249.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 11249.2 LDB: =============== DONE WITH MIGRATION ================ 11249.2 LDB: ============= START OF LOAD BALANCING ============== 11249.5 LDB: Largest compute 5839 load 0.020662 is 17.3% of average load 0.119727 LDB: Average compute 0.001330 is 1.1% of average load 0.119727 LDB: TIME 11249.5 LOAD: AVG 0.119727 MAX 0.165554 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.438 MB LDB: TIME 11249.5 LOAD: AVG 0.119727 MAX 0.165554 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.438 MB LDB: TIME 11249.5 LOAD: AVG 0.119727 MAX 0.165554 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.438 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11249.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11249.5 PRESSURE: 4293000 225.222 -40.1363 90.0611 -40.1364 1.53662 -21.8476 90.061 -21.848 73.7836 GPRESSURE: 4293000 233.95 14.8106 120.414 -74.3638 35.2872 78.2799 88.5032 -44.3572 143.534 PRESSAVG: 4293000 58.0265 -20.4717 0.0242476 -20.4717 -27.8511 0.766047 0.024244 0.766032 -13.07 GPRESSAVG: 4293000 58.0774 -20.3806 0.227771 -20.4993 -28.1754 0.448748 0.229303 0.938151 -12.721 TIMING: 4293000 CPU: 11247.9, 0.00258439/step Wall: 11247.9, 0.00258439/step, 4.09697 hours remaining, 208.742188 MB of memory in use. ENERGY: 4293000 598.8913 1793.4446 1731.0482 100.7893 -213094.7255 18668.9982 0.0000 0.0000 34504.3040 -155697.2498 299.2392 -190201.5538 -155600.4408 298.5998 100.1807 137.5903 561862.4169 5.7018 5.7270 PRESSURE: 4294000 -356.47 56.1058 29.8132 56.1051 -170.051 -35.6253 29.8136 -35.6253 -53.5054 GPRESSURE: 4294000 -338.973 102.597 75.6636 3.84241 -81.9755 -60.9393 17.4505 -29.7869 -63.7659 PRESSAVG: 4294000 1.82891 -18.2223 0.470915 -18.2223 6.78873 -0.892792 0.470928 -0.892755 -3.68088 GPRESSAVG: 4294000 1.6119 -18.4958 0.344024 -18.1797 6.88467 -1.02317 0.46677 -1.18851 -3.73612 TIMING: 4294000 CPU: 11250.5, 0.00256213/step Wall: 11250.5, 0.00256213/step, 4.06097 hours remaining, 208.945312 MB of memory in use. ENERGY: 4294000 587.8612 1817.5901 1712.1388 88.5925 -212414.8781 17996.6525 0.0000 0.0000 34420.4821 -155791.5609 298.5123 -190212.0430 -155701.7598 297.9189 -193.3422 -161.5713 562945.4044 1.6456 1.5868 PRESSURE: 4295000 121.995 -22.899 -39.2257 -22.8992 -3.66874 -69.9546 -39.225 -69.9557 -84.8627 GPRESSURE: 4295000 157.936 10.7303 9.35614 -73.6485 17.2695 -82.7478 -78.4012 -69.0875 -43.8174 PRESSAVG: 4295000 17.2802 -19.0455 16.0273 -19.0455 25.9526 1.66895 16.0273 1.66896 -39.8974 GPRESSAVG: 4295000 17.4518 -18.668 15.9361 -19.2249 26.0795 1.74205 16.308 1.51341 -40.1943 TIMING: 4295000 CPU: 11253, 0.0025661/step Wall: 11253, 0.0025661/step, 4.06656 hours remaining, 208.945312 MB of memory in use. ENERGY: 4295000 582.3215 1715.8924 1746.4185 103.1976 -213154.3622 18472.1956 0.0000 0.0000 34798.4810 -155735.8556 301.7905 -190534.3366 -155640.4192 297.9996 11.1544 43.7961 560078.3805 1.1118 1.1123 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4295000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4295000 WRITING COORDINATES TO RESTART FILE AT STEP 4295000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4295000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4296000 65.6191 33.1623 0.631705 33.1635 1.38268 -159.175 0.631677 -159.174 -166.206 GPRESSURE: 4296000 88.1183 1.16733 -15.5235 72.963 37.4853 -208.398 33.7461 -178.04 -124.104 PRESSAVG: 4296000 -1.93192 -3.66638 -15.1717 -3.66636 10.863 -39.3117 -15.1717 -39.3117 0.307028 GPRESSAVG: 4296000 -2.11793 -3.17709 -14.9933 -3.86196 10.8593 -39.1663 -15.7259 -39.4551 0.311926 TIMING: 4296000 CPU: 11256.2, 0.00323084/step Wall: 11256.2, 0.00323084/step, 5.11908 hours remaining, 208.945312 MB of memory in use. ENERGY: 4296000 594.9542 1783.3768 1691.4783 98.5863 -212675.1540 18427.9015 0.0000 0.0000 34447.8049 -155631.0521 298.7492 -190078.8570 -155537.6037 298.1133 -33.0680 0.4998 562299.1483 3.0794 3.0178 LDB: ============= START OF LOAD BALANCING ============== 11260.2 LDB: ============== END OF LOAD BALANCING =============== 11260.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11260.2 LDB: ============= START OF LOAD BALANCING ============== 11260.4 LDB: Largest compute 5838 load 0.020735 is 17.3% of average load 0.119803 LDB: Average compute 0.001332 is 1.1% of average load 0.119803 LDB: TIME 11260.4 LOAD: AVG 0.119803 MAX 0.166731 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.906 MB LDB: TIME 11260.4 LOAD: AVG 0.119803 MAX 0.166731 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.906 MB LDB: TIME 11260.4 LOAD: AVG 0.119803 MAX 0.166731 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.906 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11260.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11260.4 PRESSURE: 4297000 -14.4768 -18.0033 -93.502 -18.0033 -196.142 93.6132 -93.502 93.6159 -273.781 GPRESSURE: 4297000 47.3927 91.8503 -141.502 -43.8331 -142.234 145.124 -10.856 90.4263 -276.99 PRESSAVG: 4297000 28.2275 5.9606 -27.6689 5.96061 -11.3596 0.961645 -27.6689 0.961624 -16.0503 GPRESSAVG: 4297000 28.14 5.84866 -27.711 5.93643 -11.1952 0.547199 -27.4591 1.63695 -16.0897 TIMING: 4297000 CPU: 11258.8, 0.0025827/step Wall: 11258.8, 0.0025827/step, 4.09143 hours remaining, 207.953125 MB of memory in use. ENERGY: 4297000 597.9193 1712.3963 1686.4888 103.5940 -212152.6434 17946.7843 0.0000 0.0000 34468.4579 -155637.0027 298.9283 -190105.4606 -155536.1497 298.5195 -161.4666 -123.9438 561923.8037 0.2725 0.2850 PRESSURE: 4298000 34.912 113.849 -54.9294 113.85 -143.983 91.9228 -54.9293 91.9219 -154.613 GPRESSURE: 4298000 76.914 181.735 -75.9623 11.5235 -146.141 103.968 -17.0201 169.251 -92.0958 PRESSAVG: 4298000 20.2444 31.9554 23.1431 31.9554 7.11489 16.9338 23.1431 16.9338 -13.6012 GPRESSAVG: 4298000 20.2216 31.6316 23.0252 32.6052 6.97845 16.8249 23.2181 16.8109 -13.3213 TIMING: 4298000 CPU: 11261.4, 0.00257167/step Wall: 11261.4, 0.00257167/step, 4.07323 hours remaining, 208.191406 MB of memory in use. ENERGY: 4298000 608.8853 1750.9367 1729.5348 97.3500 -212630.7606 18265.1288 0.0000 0.0000 34350.7097 -155828.2152 297.9072 -190178.9249 -155731.3590 298.4673 -87.8947 -53.7743 561364.1080 4.5860 4.6263 PRESSURE: 4299000 -134.565 218.252 126.543 218.251 142.175 80.414 126.543 80.4143 -115.71 GPRESSURE: 4299000 -62.2648 198.878 162.473 166.244 136.175 59.4443 52.0776 185.646 -61.8418 PRESSAVG: 4299000 -5.42159 -19.2006 -7.86477 -19.2006 6.14372 0.73906 -7.86476 0.739004 19.2292 GPRESSAVG: 4299000 -5.55098 -18.948 -7.49708 -19.2744 6.0486 0.838673 -8.22431 1.02315 19.3077 TIMING: 4299000 CPU: 11264, 0.00257236/step Wall: 11264, 0.00257236/step, 4.07362 hours remaining, 208.191406 MB of memory in use. ENERGY: 4299000 586.5832 1805.0787 1691.9797 89.9272 -212473.6094 18193.8701 0.0000 0.0000 34372.6590 -155733.5115 298.0975 -190106.1705 -155632.3389 298.4629 -36.0333 4.0230 559934.7528 6.6504 6.6018 PRESSURE: 4300000 108.114 64.2562 -6.71606 64.2561 71.6802 101.137 -6.71753 101.139 -244.252 GPRESSURE: 4300000 126.72 83.7751 -23.9736 35.1608 112.216 154.708 8.02613 75.0886 -194.693 PRESSAVG: 4300000 2.34016 7.1939 7.92799 7.19393 -3.86174 -12.7813 7.92797 -12.7813 27.7767 GPRESSAVG: 4300000 2.70154 7.11871 7.68217 7.63452 -3.9402 -12.8013 8.37569 -13.3589 27.3824 TIMING: 4300000 CPU: 11266.6, 0.00257955/step Wall: 11266.6, 0.00257955/step, 4.08429 hours remaining, 208.191406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4300000 563.4424 1780.6450 1727.6682 103.4454 -212157.7217 18179.1042 0.0000 0.0000 34239.6886 -155563.7281 296.9443 -189803.4166 -155465.6680 298.6377 -21.4860 14.7475 562099.6819 8.7517 8.7146 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4300000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4300000 WRITING COORDINATES TO RESTART FILE AT STEP 4300000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4300000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 11270.6 LDB: ============== END OF LOAD BALANCING =============== 11270.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11270.6 LDB: ============= START OF LOAD BALANCING ============== 11270.8 LDB: Largest compute 5838 load 0.020942 is 17.5% of average load 0.119705 LDB: Average compute 0.001326 is 1.1% of average load 0.119705 LDB: TIME 11270.8 LOAD: AVG 0.119705 MAX 0.165492 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.379 MB LDB: TIME 11270.8 LOAD: AVG 0.119705 MAX 0.165492 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.379 MB LDB: TIME 11270.8 LOAD: AVG 0.119705 MAX 0.165492 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.379 MB LDB: ============== END OF LOAD BALANCING =============== 11270.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11270.8 PRESSURE: 4301000 -2.07977 55.0341 7.17219 55.0342 155.712 34.6742 7.17245 34.6748 7.68819 GPRESSURE: 4301000 39.4961 96.5333 67.1516 95.2537 216.243 -62.6717 -94.3434 22.666 8.35406 PRESSAVG: 4301000 7.58834 31.4636 -21.5648 31.4637 -7.34915 -7.96717 -21.5648 -7.96719 12.7502 GPRESSAVG: 4301000 7.51594 31.896 -21.4099 30.6499 -7.31963 -8.47771 -21.8099 -7.41233 12.9529 TIMING: 4301000 CPU: 11269.2, 0.0026547/step Wall: 11269.2, 0.0026547/step, 4.20253 hours remaining, 205.996094 MB of memory in use. ENERGY: 4301000 594.7929 1745.0911 1717.3714 112.0982 -212415.9480 18403.5647 0.0000 0.0000 34325.8073 -155517.2224 297.6912 -189843.0297 -155424.1168 298.9794 53.7735 88.0310 562003.0624 4.3298 4.3831 PRESSURE: 4302000 261.915 -45.3413 46.7573 -45.3404 -25.9095 -35.9718 46.7579 -35.9725 204.311 GPRESSURE: 4302000 303.845 -43.3439 59.2693 57.2075 26.2709 -23.2193 63.2411 -6.7254 211.842 PRESSAVG: 4302000 6.89234 3.81307 -19.2071 3.81305 -5.34559 -9.57838 -19.207 -9.57836 16.8181 GPRESSAVG: 4302000 6.87304 3.76155 -19.0711 3.973 -5.22154 -9.37703 -19.5618 -10.041 16.7215 TIMING: 4302000 CPU: 11271.8, 0.00256918/step Wall: 11271.8, 0.00256918/step, 4.06645 hours remaining, 206.378906 MB of memory in use. ENERGY: 4302000 590.8188 1699.0205 1739.5761 99.2173 -212403.6013 18529.5410 0.0000 0.0000 34377.6837 -155367.7438 298.1411 -189745.4275 -155281.1064 299.0411 146.7722 180.6526 561420.9967 6.1216 6.1243 PRESSURE: 4303000 -104.741 61.7375 -53.9465 61.7376 149.993 79.0121 -53.9459 79.0116 6.6304 GPRESSURE: 4303000 -74.8526 66.9998 -59.3356 3.3187 173.087 32.0461 -32.5314 117.053 49.8554 PRESSAVG: 4303000 9.37725 -6.30572 -10.037 -6.30571 1.00685 -14.1888 -10.037 -14.1888 4.01711 GPRESSAVG: 4303000 9.40216 -6.23369 -10.4334 -6.42842 0.825154 -14.0783 -9.8395 -14.3864 4.19391 TIMING: 4303000 CPU: 11274.4, 0.00257913/step Wall: 11274.4, 0.00257913/step, 4.08147 hours remaining, 206.378906 MB of memory in use. ENERGY: 4303000 634.9193 1765.0629 1701.8163 106.6543 -212268.4435 18238.4700 0.0000 0.0000 34479.9988 -155341.5220 299.0284 -189821.5208 -155252.9896 299.2419 17.2940 49.3632 561875.4305 4.8004 4.8071 PRESSURE: 4304000 -35.922 72.2317 91.7821 72.2319 -114.882 -10.5202 91.7829 -10.5198 -200.397 GPRESSURE: 4304000 -3.69553 67.2581 -5.18396 68.4616 -81.2823 62.6616 152.186 -12.2842 -170.11 PRESSAVG: 4304000 21.2563 -17.1095 -29.411 -17.1094 -28.8667 -31.1939 -29.411 -31.1939 6.55858 GPRESSAVG: 4304000 21.2821 -17.1653 -29.1523 -17.3064 -29.0265 -31.1733 -29.389 -31.1175 6.61367 TIMING: 4304000 CPU: 11276.9, 0.00256266/step Wall: 11276.9, 0.00256266/step, 4.05469 hours remaining, 206.378906 MB of memory in use. ENERGY: 4304000 619.9895 1824.6344 1706.3505 100.0326 -212004.5023 18078.0707 0.0000 0.0000 34622.8905 -155052.5341 300.2677 -189675.4246 -154957.1962 299.6364 -117.0670 -85.0292 563070.3643 -0.3506 -0.3769 LDB: ============= START OF LOAD BALANCING ============== 11280.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 11280.8 LDB: =============== DONE WITH MIGRATION ================ 11280.8 LDB: ============= START OF LOAD BALANCING ============== 11281.1 LDB: Largest compute 5838 load 0.021309 is 17.8% of average load 0.119708 LDB: Average compute 0.001332 is 1.1% of average load 0.119708 LDB: TIME 11281.1 LOAD: AVG 0.119708 MAX 0.165095 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.746 MB LDB: TIME 11281.1 LOAD: AVG 0.119708 MAX 0.165095 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.746 MB LDB: TIME 11281.1 LOAD: AVG 0.119708 MAX 0.165095 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.746 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11281.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11281.1 PRESSURE: 4305000 -285.038 179.371 -41.0151 179.371 24.9898 175.831 -41.0152 175.832 -302.041 GPRESSURE: 4305000 -215.661 157.131 -56.4277 154.108 7.91365 127.712 -26.1776 139.278 -249.479 PRESSAVG: 4305000 -14.5211 -10.2024 22.8745 -10.2024 43.0965 13.0742 22.8745 13.0742 -22.8882 GPRESSAVG: 4305000 -14.8227 -10.4122 22.7667 -9.91457 43.07 12.9753 22.6136 13.4524 -22.9101 TIMING: 4305000 CPU: 11279.5, 0.00257987/step Wall: 11279.5, 0.00257987/step, 4.08121 hours remaining, 207.972656 MB of memory in use. ENERGY: 4305000 640.3764 1783.4233 1698.8608 92.8566 -212041.6857 18042.4149 0.0000 0.0000 34470.3246 -155313.4291 298.9445 -189783.7538 -155215.7661 299.6882 -187.3632 -152.4087 563435.6577 1.8957 1.7791 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4305000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4305000 WRITING COORDINATES TO RESTART FILE AT STEP 4305000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4305000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4306000 -101.121 -32.6013 47.6023 -32.6003 -485.351 86.5089 47.6026 86.5077 -115.956 GPRESSURE: 4306000 -36.8666 -90.052 59.8461 -70.6592 -438.409 53.4469 89.0948 136.973 -129.429 PRESSAVG: 4306000 11.5729 -10.5878 -14.6756 -10.5878 -1.12152 42.4265 -14.6755 42.4265 -21.3322 GPRESSAVG: 4306000 11.3708 -10.7276 -14.8655 -10.492 -0.830592 42.7959 -14.5186 42.1724 -21.4872 TIMING: 4306000 CPU: 11282.1, 0.00258508/step Wall: 11282.1, 0.00258508/step, 4.08873 hours remaining, 208.027344 MB of memory in use. ENERGY: 4306000 617.0288 1800.9755 1714.5053 96.0634 -211865.2680 17911.3439 0.0000 0.0000 34427.7868 -155297.5644 298.5756 -189725.3511 -155203.7246 299.4350 -234.1428 -201.5681 562211.2805 -3.6269 -3.6490 PRESSURE: 4307000 -174.877 -99.9886 63.8926 -99.9889 -24.3978 124.16 63.8922 124.159 -90.3104 GPRESSURE: 4307000 -101.13 -117.35 63.292 -64.9058 -19.5586 56.4308 48.1729 98.6065 -71.5992 PRESSAVG: 4307000 37.5122 20.0831 3.20956 20.0831 -54.7816 9.88081 3.20957 9.88084 9.78474 GPRESSAVG: 4307000 37.671 20.1825 3.20829 19.6615 -54.8264 9.62353 3.20152 10.0018 9.77037 TIMING: 4307000 CPU: 11284.7, 0.00257233/step Wall: 11284.7, 0.00257233/step, 4.06785 hours remaining, 208.078125 MB of memory in use. ENERGY: 4307000 581.5418 1893.0869 1697.9062 102.8718 -212015.5700 18038.0900 0.0000 0.0000 34663.2203 -155038.8532 300.6174 -189702.0734 -154942.2105 300.2201 -96.5285 -64.0959 561756.1189 -2.4949 -2.4617 PRESSURE: 4308000 -141.475 2.67068 -85.8159 2.66974 120.244 -30.792 -85.8161 -30.7912 330.375 GPRESSURE: 4308000 -103.464 35.5794 -49.1549 -13.5394 166.335 7.63437 -121.176 2.01255 354.255 PRESSAVG: 4308000 -9.52792 -5.80387 25.2124 -5.80385 -1.27137 -26.7004 25.2124 -26.7003 33.3959 GPRESSAVG: 4308000 -9.50987 -5.49264 25.2324 -5.61006 -1.3855 -26.3099 25.3012 -26.7184 33.3835 TIMING: 4308000 CPU: 11287.2, 0.0025693/step Wall: 11287.2, 0.0025693/step, 4.06235 hours remaining, 208.078125 MB of memory in use. ENERGY: 4308000 607.4378 1897.4183 1739.6586 100.2564 -212479.2646 18378.4663 0.0000 0.0000 34551.3262 -155204.7008 299.6470 -189756.0271 -155103.5167 299.5185 103.0479 139.0422 561585.2869 7.5322 7.4960 LDB: ============= START OF LOAD BALANCING ============== 11291.2 LDB: ============== END OF LOAD BALANCING =============== 11291.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11291.2 LDB: ============= START OF LOAD BALANCING ============== 11291.4 LDB: Largest compute 5838 load 0.021619 is 18.1% of average load 0.119751 LDB: Average compute 0.001336 is 1.1% of average load 0.119751 LDB: TIME 11291.4 LOAD: AVG 0.119751 MAX 0.162248 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.324 MB LDB: TIME 11291.4 LOAD: AVG 0.119751 MAX 0.162248 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.324 MB LDB: TIME 11291.4 LOAD: AVG 0.119751 MAX 0.162248 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.324 MB LDB: ============== END OF LOAD BALANCING =============== 11291.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11291.4 PRESSURE: 4309000 -12.8581 89.1676 -81.2702 89.1671 98.2004 3.40979 -81.2705 3.40771 140.945 GPRESSURE: 4309000 0.270806 93.3032 -7.96478 106.408 103.629 -24.1859 -93.8686 -93.3526 226.659 PRESSAVG: 4309000 -34.7946 -31.1497 -6.66459 -31.1496 5.33083 5.71903 -6.66461 5.71904 43.8943 GPRESSAVG: 4309000 -34.6187 -30.8734 -6.83239 -31.799 5.1502 5.33654 -6.63851 6.14981 43.8161 TIMING: 4309000 CPU: 11289.8, 0.00257467/step Wall: 11289.8, 0.00257467/step, 4.07012 hours remaining, 207.257812 MB of memory in use. ENERGY: 4309000 640.0826 1856.6551 1730.9933 106.3350 -212694.7376 18508.0163 0.0000 0.0000 34655.9146 -155196.7406 300.5541 -189852.6553 -155107.0535 299.6601 75.4290 110.1864 560255.8059 4.8102 4.7825 PRESSURE: 4310000 -138.409 -55.7015 336.179 -55.7017 -258.953 -43.7589 336.18 -43.7596 54.6497 GPRESSURE: 4310000 -55.5266 -40.4151 203.287 -88.0908 -240.61 -45.698 371.243 -90.6399 45.9432 PRESSAVG: 4310000 5.2767 18.2835 26.3005 18.2836 -27.8521 -14.1597 26.3005 -14.1598 5.73826 GPRESSAVG: 4310000 5.10847 17.975 26.3213 18.6262 -27.7382 -14.1318 25.8442 -14.0807 5.91846 TIMING: 4310000 CPU: 11292.4, 0.00256576/step Wall: 11292.4, 0.00256576/step, 4.05533 hours remaining, 207.402344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4310000 620.1870 1800.0636 1724.4707 111.0660 -212611.7815 18218.6402 0.0000 0.0000 34738.3385 -155399.0156 301.2689 -190137.3541 -155305.3900 299.1450 -114.2376 -83.3979 562865.9031 -5.6124 -5.5704 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4310000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4310000 WRITING COORDINATES TO RESTART FILE AT STEP 4310000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4310000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4311000 -36.1642 -61.2631 -28.5816 -61.262 -196.634 -51.0971 -28.5809 -51.0975 -265.671 GPRESSURE: 4311000 12.3607 -36.9962 -49.7474 26.0134 -217.555 -40.2646 -13.2007 -74.4848 -199.137 PRESSAVG: 4311000 56.2973 9.49327 9.82243 9.4933 -43.1659 -25.3343 9.8224 -25.3344 -21.8086 GPRESSAVG: 4311000 56.2827 9.7001 9.90382 9.57036 -43.2158 -25.4577 10.0481 -25.6732 -21.9309 TIMING: 4311000 CPU: 11296.2, 0.00384934/step Wall: 11296.2, 0.00384934/step, 6.08302 hours remaining, 207.402344 MB of memory in use. ENERGY: 4311000 639.9727 1789.3514 1713.9902 95.9002 -212762.9322 18251.0423 0.0000 0.0000 34498.5974 -155774.0781 299.1897 -190272.6755 -155673.2737 298.5815 -166.1565 -134.7772 562291.1810 -2.8924 -2.9547 PRESSURE: 4312000 111.969 65.9935 108.288 65.9937 195.7 21.0333 108.289 21.0329 335.535 GPRESSURE: 4312000 132.721 53.5498 31.7172 99.9919 240.269 72.2683 93.8696 9.11703 365.241 PRESSAVG: 4312000 24.8927 -14.8243 8.92225 -14.8243 -25.7332 23.972 8.92229 23.9719 5.72764 GPRESSAVG: 4312000 25.0357 -14.8725 9.1379 -14.7907 -25.6848 24.3181 8.94305 23.9214 5.77466 TIMING: 4312000 CPU: 11298.8, 0.00257093/step Wall: 11298.8, 0.00257093/step, 4.06207 hours remaining, 207.402344 MB of memory in use. ENERGY: 4312000 582.3694 1825.9990 1720.2990 98.5879 -213215.8544 18557.4545 0.0000 0.0000 34384.8623 -156046.2823 298.2034 -190431.1446 -155961.9614 297.6836 214.4013 246.0772 560802.8578 1.6290 1.7085 LDB: ============= START OF LOAD BALANCING ============== 11302.7 LDB: ============== END OF LOAD BALANCING =============== 11302.7 LDB: =============== DONE WITH MIGRATION ================ 11302.7 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11303 LDB: Largest compute 5838 load 0.022552 is 18.9% of average load 0.119637 LDB: Average compute 0.001339 is 1.1% of average load 0.119637 LDB: TIME 11303 LOAD: AVG 0.119637 MAX 0.161472 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.484 MB LDB: TIME 11303 LOAD: AVG 0.119637 MAX 0.161472 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.637 MB LDB: TIME 11303 LOAD: AVG 0.119637 MAX 0.161472 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.637 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11303 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11303 PRESSURE: 4313000 187.659 -91.0616 -119.551 -91.0614 324.643 -125.142 -119.551 -125.142 366.819 GPRESSURE: 4313000 229.566 -130.679 -138.262 -106.902 378.507 -148.93 -129.002 -112.019 372.685 PRESSAVG: 4313000 6.69772 7.15111 -6.2533 7.15114 -43.4886 -23.8259 -6.25325 -23.8259 37.8666 GPRESSAVG: 4313000 6.86593 7.19466 -6.72023 6.77883 -43.3236 -24.1531 -5.84111 -24.0541 38.089 TIMING: 4313000 CPU: 11301.4, 0.0025748/step Wall: 11301.4, 0.0025748/step, 4.06746 hours remaining, 206.484375 MB of memory in use. ENERGY: 4313000 613.0436 1771.6675 1718.1455 88.7565 -213317.4113 18770.4904 0.0000 0.0000 34169.0818 -156186.2260 296.3320 -190355.3078 -156093.8730 297.0448 293.0402 326.9193 559505.4642 0.3586 0.5438 PRESSURE: 4314000 35.4883 -172.572 -21.2441 -172.573 -198.842 25.7167 -21.2446 25.7163 -54.2855 GPRESSURE: 4314000 82.012 -79.9494 41.1819 -225.404 -114.335 26.8515 -52.2755 37.0361 -80.1566 PRESSAVG: 4314000 0.479181 -6.21954 5.12447 -6.21953 -48.0311 18.89 5.12446 18.89 38.3638 GPRESSAVG: 4314000 0.673196 -5.86585 5.18508 -5.94505 -47.9423 18.6573 4.93561 19.2541 38.2179 TIMING: 4314000 CPU: 11303.9, 0.00256194/step Wall: 11303.9, 0.00256194/step, 4.04644 hours remaining, 206.484375 MB of memory in use. ENERGY: 4314000 583.0379 1794.7519 1715.2126 97.9523 -212330.7171 18103.6983 0.0000 0.0000 34133.7839 -155902.2802 296.0259 -190036.0641 -155804.0561 297.9852 -72.5465 -37.4932 561080.2122 -3.0627 -3.0171 WRITING VELOCITIES TO RESTART FILE AT STEP 4315000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4315000 WRITING COORDINATES TO RESTART FILE AT STEP 4315000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4315000 313.473 9.04062 34.3076 9.04098 -61.4191 -93.7433 34.3079 -93.7413 153.58 GPRESSURE: 4315000 376.449 -9.29572 -67.7831 44.7925 -30.1931 -16.9754 53.3099 -192.245 165.677 PRESSAVG: 4315000 19.3834 0.639129 -2.56826 0.639127 -8.7429 6.61784 -2.56828 6.61781 -1.46226 GPRESSAVG: 4315000 19.5987 0.471763 -2.62354 0.683067 -9.08683 7.06313 -2.51444 6.36827 -1.46581 TIMING: 4315000 CPU: 11306.6, 0.00264723/step Wall: 11306.6, 0.00264723/step, 4.18042 hours remaining, 206.609375 MB of memory in use. ENERGY: 4315000 605.7984 1868.6531 1710.4963 108.4581 -212880.0855 18620.7602 0.0000 0.0000 34456.3464 -155509.5731 298.8233 -189965.9194 -155419.2315 298.0986 135.2114 170.6441 562736.7154 3.0594 3.0154 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4315000 PRESSURE: 4316000 107.912 91.6263 -20.4462 91.626 197.285 99.8579 -20.4454 99.8582 164.257 GPRESSURE: 4316000 122.507 47.5888 73.6006 54.0636 258.24 17.4996 -17.2744 157.926 185.684 PRESSAVG: 4316000 7.78888 4.19926 13.4205 4.19928 -5.676 14.4536 13.4205 14.4536 11.9193 GPRESSAVG: 4316000 7.55378 3.89142 13.46 4.02254 -5.56681 14.2337 13.1749 14.6214 12.0901 TIMING: 4316000 CPU: 11309.1, 0.00255772/step Wall: 11309.1, 0.00255772/step, 4.03835 hours remaining, 206.609375 MB of memory in use. ENERGY: 4316000 601.0458 1757.0730 1719.2086 102.0304 -212907.6682 18438.4722 0.0000 0.0000 34578.3389 -155711.4993 299.8813 -190289.8382 -155618.2946 298.2911 156.4848 188.8104 558662.2969 4.6774 4.6924 LDB: ============= START OF LOAD BALANCING ============== 11313.1 LDB: ============== END OF LOAD BALANCING =============== 11313.1 LDB: =============== DONE WITH MIGRATION ================ 11313.1 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11313.3 LDB: Largest compute 5838 load 0.024651 is 20.6% of average load 0.119661 LDB: Average compute 0.001348 is 1.1% of average load 0.119661 LDB: TIME 11313.3 LOAD: AVG 0.119661 MAX 0.162421 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.57 MB LDB: TIME 11313.3 LOAD: AVG 0.119661 MAX 0.162421 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.641 MB LDB: TIME 11313.3 LOAD: AVG 0.119661 MAX 0.162421 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.641 MB LDB: ============== END OF LOAD BALANCING =============== 11313.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11313.3 PRESSURE: 4317000 48.563 -133.726 -8.01239 -133.726 43.5973 -38.6445 -8.01208 -38.6456 -125.883 GPRESSURE: 4317000 53.9427 -71.9572 18.877 -167.435 81.3816 -7.89523 -40.3679 -67.1914 -63.7386 PRESSAVG: 4317000 -22.4655 -45.5024 6.04452 -45.5024 1.87291 11.3853 6.04454 11.3853 -6.5027 GPRESSAVG: 4317000 -22.4903 -45.2776 6.31916 -45.5494 2.2882 11.0681 6.0776 11.4693 -6.78276 TIMING: 4317000 CPU: 11311.7, 0.00257937/step Wall: 11311.7, 0.00257937/step, 4.07182 hours remaining, 206.984375 MB of memory in use. ENERGY: 4317000 606.0557 1827.0174 1727.1444 107.0692 -212236.7967 18155.0815 0.0000 0.0000 34379.5534 -155434.8752 298.1573 -189814.4285 -155344.0789 298.0925 -11.2410 23.8619 560485.1955 -9.0318 -8.9950 PRESSURE: 4318000 38.2614 66.6382 257.413 66.6399 72.4096 49.7798 257.413 49.781 40.32 GPRESSURE: 4318000 111.924 81.1922 347.409 -53.3649 116.227 7.49586 168.149 16.3344 25.1559 PRESSAVG: 4318000 4.31212 6.40623 -1.31021 6.40623 11.683 -8.98216 -1.31024 -8.9821 -11.9769 GPRESSAVG: 4318000 4.29869 6.7123 -1.5387 6.21634 11.1667 -9.09226 -1.40664 -9.09327 -11.5624 TIMING: 4318000 CPU: 11314.3, 0.00256704/step Wall: 11314.3, 0.00256704/step, 4.05165 hours remaining, 206.984375 MB of memory in use. ENERGY: 4318000 606.9880 1782.9382 1724.1287 104.0108 -212590.0544 18447.1697 0.0000 0.0000 34654.4780 -155270.3408 300.5416 -189924.8189 -155173.8035 299.7196 50.3303 84.4357 561124.0436 1.3394 1.3010 PRESSURE: 4319000 72.1761 -204.017 22.5566 -204.016 83.4753 -132.276 22.5562 -132.277 169.633 GPRESSURE: 4319000 98.8995 -154.369 13.1339 -145.893 103.638 -45.4678 -33.7837 -230.141 223.29 PRESSAVG: 4319000 18.5786 -8.33766 12.1969 -8.3377 -11.0859 -29.9765 12.1969 -29.9765 1.57486 GPRESSAVG: 4319000 18.9089 -8.60572 12.3097 -8.22792 -10.8482 -29.396 11.7309 -30.3728 1.16432 TIMING: 4319000 CPU: 11316.8, 0.00256486/step Wall: 11316.8, 0.00256487/step, 4.0475 hours remaining, 206.984375 MB of memory in use. ENERGY: 4319000 605.7674 1835.5236 1735.1937 116.1184 -212269.8148 18289.5567 0.0000 0.0000 34592.5607 -155095.0944 300.0046 -189687.6551 -155001.6339 299.7900 108.4280 141.9425 562352.8574 3.0225 3.0750 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4320000 WRITING COORDINATES TO RESTART FILE AT STEP 4320000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4320000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4320000 -336.974 49.2738 -83.5732 49.2731 -275.275 43.2124 -83.5728 43.2122 -331.781 GPRESSURE: 4320000 -286.748 118.448 -100.294 -8.12909 -200.152 -43.543 -32.9994 100.651 -352.022 PRESSAVG: 4320000 25.108 15.0809 -33.3555 15.081 -1.27825 -5.82507 -33.3555 -5.82508 -22.5399 GPRESSAVG: 4320000 24.8223 14.9205 -33.1983 15.4036 -1.07704 -5.92233 -33.2135 -5.65483 -22.3666 TIMING: 4320000 CPU: 11319.4, 0.00259246/step Wall: 11319.4, 0.00259246/step, 4.09032 hours remaining, 207.109375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4320000 637.5669 1722.3131 1714.9394 104.7063 -212033.8077 17883.3517 0.0000 0.0000 34574.9019 -155396.0285 299.8515 -189970.9303 -155304.0040 299.7547 -314.6766 -279.6407 563139.6122 0.4300 0.4596 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4320000 LDB: ============= START OF LOAD BALANCING ============== 11323.4 LDB: ============== END OF LOAD BALANCING =============== 11323.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11323.4 LDB: ============= START OF LOAD BALANCING ============== 11323.6 LDB: Largest compute 5839 load 0.022263 is 18.6% of average load 0.119645 LDB: Average compute 0.001343 is 1.1% of average load 0.119645 LDB: TIME 11323.6 LOAD: AVG 0.119645 MAX 0.162136 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.285 MB LDB: TIME 11323.6 LOAD: AVG 0.119645 MAX 0.162136 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.355 MB LDB: TIME 11323.6 LOAD: AVG 0.119645 MAX 0.162136 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.355 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11323.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11323.6 PRESSURE: 4321000 -142.782 -24.1383 31.9817 -24.1394 72.2883 32.1995 31.9825 32.1982 -66.2276 GPRESSURE: 4321000 -76.1377 -7.42483 -7.93219 -0.213481 92.6618 17.3524 133.408 47.1339 -57.0576 PRESSAVG: 4321000 -7.90991 -14.869 -1.66061 -14.869 19.9689 0.39095 -1.66057 0.390925 -11.8753 GPRESSAVG: 4321000 -8.24287 -14.9838 -1.51813 -14.7072 19.9371 -0.316704 -1.34927 0.913423 -11.7958 TIMING: 4321000 CPU: 11322, 0.00258321/step Wall: 11322, 0.00258321/step, 4.07502 hours remaining, 207.199219 MB of memory in use. ENERGY: 4321000 616.7205 1758.3479 1719.7212 108.6544 -212234.2930 18218.3900 0.0000 0.0000 34628.4447 -155184.0144 300.3158 -189812.4590 -155090.2083 298.8571 -45.5737 -13.5112 563732.9194 0.0612 -0.0339 PRESSURE: 4322000 81.5888 -59.5518 -74.6831 -59.5505 -269.836 38.4765 -74.6827 38.478 -133.855 GPRESSURE: 4322000 99.2194 -7.87471 -80.3888 -68.694 -203.052 72.9448 -132.222 22.0872 -116.108 PRESSAVG: 4322000 -8.32034 -12.8693 5.11472 -12.8693 18.3222 18.002 5.11469 18.002 -16.6185 GPRESSAVG: 4322000 -8.10415 -12.7134 4.98324 -13.1511 18.1317 18.4659 4.98785 17.403 -16.5674 TIMING: 4322000 CPU: 11324.6, 0.00256546/step Wall: 11324.6, 0.00256546/step, 4.0463 hours remaining, 207.199219 MB of memory in use. ENERGY: 4322000 656.4770 1777.1189 1706.9445 99.1419 -212263.6639 18141.2126 0.0000 0.0000 34618.3893 -155264.3797 300.2286 -189882.7691 -155165.6187 299.3992 -107.3673 -73.3135 562285.4929 -2.2056 -2.1800 PRESSURE: 4323000 71.4831 48.6128 -14.5145 48.6123 -402.35 -43.9273 -14.514 -43.9272 -72.1551 GPRESSURE: 4323000 124.442 56.0428 -99.6554 -45.9744 -348.598 -94.3889 6.63859 -36.9293 -78.5967 PRESSAVG: 4323000 1.71648 12.9577 -20.6577 12.9577 16.2178 -1.06527 -20.6577 -1.06527 -7.41148 GPRESSAVG: 4323000 1.47563 13.6299 -20.8926 12.6922 16.1483 -1.07815 -20.1511 -0.941406 -7.32106 TIMING: 4323000 CPU: 11327.1, 0.00256573/step Wall: 11327.1, 0.00256573/step, 4.04602 hours remaining, 207.199219 MB of memory in use. ENERGY: 4323000 630.8454 1820.8494 1727.3122 104.2485 -211963.4569 18075.2178 0.0000 0.0000 34267.4565 -155337.5271 297.1852 -189604.9837 -155246.0141 299.4477 -134.3406 -100.9178 562150.1212 3.5076 3.4343 PRESSURE: 4324000 141.078 37.492 41.1569 37.4913 -162.124 21.7164 41.1565 21.718 38.4656 GPRESSURE: 4324000 180.862 -0.0804056 20.517 53.5481 -132.629 4.37786 34.2236 34.0855 76.0043 PRESSAVG: 4324000 11.7764 1.01957 -1.64679 1.01962 -4.26926 8.55686 -1.64682 8.55685 3.85716 GPRESSAVG: 4324000 12.1097 0.855639 -1.69649 1.88055 -4.43189 8.33566 -1.60221 8.53796 3.4401 TIMING: 4324000 CPU: 11329.7, 0.00256233/step Wall: 11329.7, 0.00256233/step, 4.03993 hours remaining, 207.199219 MB of memory in use. ENERGY: 4324000 613.6549 1827.8720 1735.7710 104.6402 -212382.6474 18239.5881 0.0000 0.0000 34411.2723 -155449.8489 298.4324 -189861.1212 -155360.3441 299.2619 5.8065 41.4124 562028.4205 3.7881 3.7060 LDB: ============= START OF LOAD BALANCING ============== 11333.6 LDB: ============== END OF LOAD BALANCING =============== 11333.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11333.6 LDB: ============= START OF LOAD BALANCING ============== 11333.9 LDB: Largest compute 5838 load 0.022839 is 19.1% of average load 0.119689 LDB: Average compute 0.001338 is 1.1% of average load 0.119689 LDB: TIME 11333.9 LOAD: AVG 0.119689 MAX 0.161957 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209 MB LDB: TIME 11333.9 LOAD: AVG 0.119689 MAX 0.161957 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.148 MB LDB: TIME 11333.9 LOAD: AVG 0.119689 MAX 0.161957 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.148 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11333.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11333.9 PRESSURE: 4325000 70.525 88.8277 76.6477 88.8291 -58.2488 -206.451 76.649 -206.451 -211.933 GPRESSURE: 4325000 33.1936 63.4284 99.9171 26.9516 12.6365 -278.711 55.5852 -251.65 -140.49 PRESSAVG: 4325000 -24.8567 -3.35714 1.12318 -3.35715 1.57557 24.6787 1.12321 24.6787 34.03 GPRESSAVG: 4325000 -25.077 -3.78067 1.40205 -3.83532 1.54301 24.9277 0.712119 24.8519 34.2492 TIMING: 4325000 CPU: 11332.3, 0.0025793/step Wall: 11332.3, 0.0025793/step, 4.06598 hours remaining, 207.996094 MB of memory in use. ENERGY: 4325000 617.2658 1772.9133 1694.2414 117.2787 -212140.6245 18154.0997 0.0000 0.0000 34444.5812 -155340.2443 298.7213 -189784.8255 -155250.1698 298.9157 -66.5523 -31.5534 563161.1247 3.5829 3.5717 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4325000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4325000 WRITING COORDINATES TO RESTART FILE AT STEP 4325000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4325000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4326000 122.269 -53.6914 -78.7642 -53.6912 -60.0709 120.928 -78.765 120.928 -19.0061 GPRESSURE: 4326000 216.867 -45.7476 -92.7965 35.548 0.473455 92.496 -72.7604 180.475 -80.5932 PRESSAVG: 4326000 17.891 16.0936 21.4254 16.0936 25.5951 -5.80858 21.4254 -5.80859 -32.9599 GPRESSAVG: 4326000 18.1322 16.0567 22.068 16.2671 25.7699 -5.66283 21.4571 -5.66099 -33.4051 TIMING: 4326000 CPU: 11336, 0.00369696/step Wall: 11336, 0.00369696/step, 5.82682 hours remaining, 208.250000 MB of memory in use. ENERGY: 4326000 609.3986 1767.8422 1720.0662 100.2153 -212394.9167 18156.3213 0.0000 0.0000 34599.6072 -155441.4658 300.0657 -190041.0730 -155348.0335 299.1526 14.3973 45.5824 560642.6516 3.5087 3.4990 PRESSURE: 4327000 -4.01151 -97.9281 -59.8193 -97.928 269.225 -163.396 -59.8198 -163.397 114.43 GPRESSURE: 4327000 24.0434 -130.996 -112.543 -75.0977 332.278 -155.384 4.87469 -160.227 109.137 PRESSAVG: 4327000 -20.5559 -7.66372 0.568877 -7.66369 20.4437 -6.06689 0.568854 -6.0669 11.4254 GPRESSAVG: 4327000 -20.5287 -7.7671 0.466516 -7.46625 20.1608 -5.52838 0.435543 -6.76996 11.6758 TIMING: 4327000 CPU: 11338.6, 0.00256645/step Wall: 11338.6, 0.00256645/step, 4.04429 hours remaining, 208.250000 MB of memory in use. ENERGY: 4327000 581.4540 1774.1936 1705.3229 99.6396 -212693.6423 18495.1523 0.0000 0.0000 34528.7865 -155509.0934 299.4515 -190037.8800 -155410.9179 299.5796 126.5479 155.1527 560717.8869 3.7711 3.7693 PRESSURE: 4328000 201.071 -79.0273 -146.814 -79.0268 203.589 -175.432 -146.814 -175.433 345.353 GPRESSURE: 4328000 270.806 -106.763 -221.979 -93.2397 199.714 -183.608 -147.852 -137.731 375.55 PRESSAVG: 4328000 -52.3297 1.38217 -16.9753 1.38221 10.9871 8.94993 -16.9753 8.94993 41.2219 GPRESSAVG: 4328000 -52.5234 2.03401 -16.7664 1.28977 11.0753 8.63676 -16.881 9.0467 41.3471 TIMING: 4328000 CPU: 11341.1, 0.00256878/step Wall: 11341.1, 0.00256878/step, 4.04726 hours remaining, 208.250000 MB of memory in use. ENERGY: 4328000 591.7098 1775.6955 1688.7959 104.1530 -213219.2002 18736.7518 0.0000 0.0000 34562.5314 -155759.5627 299.7442 -190322.0942 -155664.1301 298.5250 250.0043 282.0232 560975.4911 -0.0402 -0.0337 LDB: ============= START OF LOAD BALANCING ============== 11345 LDB: ============== END OF LOAD BALANCING =============== 11345 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11345 LDB: ============= START OF LOAD BALANCING ============== 11345.3 LDB: Largest compute 5838 load 0.022847 is 19.1% of average load 0.119597 LDB: Average compute 0.001345 is 1.1% of average load 0.119597 LDB: TIME 11345.3 LOAD: AVG 0.119597 MAX 0.162283 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.027 MB LDB: TIME 11345.3 LOAD: AVG 0.119597 MAX 0.162283 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.234 MB LDB: TIME 11345.3 LOAD: AVG 0.119597 MAX 0.162283 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.234 MB LDB: ============== END OF LOAD BALANCING =============== 11345.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11345.3 PRESSURE: 4329000 288.979 -120.053 -83.3331 -120.053 99.1993 98.0639 -83.3345 98.0636 -68.5573 GPRESSURE: 4329000 358.276 -28.3922 -49.8007 -162.66 77.5964 10.1344 -93.199 52.4955 -19.9692 PRESSAVG: 4329000 -6.74398 -5.69111 -37.4248 -5.69108 26.9134 28.2699 -37.4248 28.27 -12.8565 GPRESSAVG: 4329000 -6.46886 -5.79652 -37.2285 -5.73806 26.7356 28.1498 -37.3899 28.6083 -12.9476 TIMING: 4329000 CPU: 11343.7, 0.00257719/step Wall: 11343.7, 0.00257719/step, 4.0598 hours remaining, 207.843750 MB of memory in use. ENERGY: 4329000 599.2677 1808.9371 1711.8177 117.5653 -213176.0633 18541.9949 0.0000 0.0000 34720.2317 -155676.2489 301.1119 -190396.4806 -155579.7831 298.2716 106.5405 138.6345 560397.3679 2.4376 2.4397 PRESSURE: 4330000 -31.4999 57.3487 -125.346 57.3484 0.362639 -39.9437 -125.345 -39.9422 45.8511 GPRESSURE: 4330000 -9.09542 -53.3256 -101.296 107.775 61.3462 -96.5986 -144.067 17.9382 64.1776 PRESSAVG: 4330000 -14.2937 -15.4849 -19.0778 -15.4848 11.6197 -3.10562 -19.0778 -3.10558 2.47784 GPRESSAVG: 4330000 -14.459 -16.2978 -19.3152 -14.9842 11.9023 -3.40779 -19.1911 -2.98507 2.53025 TIMING: 4330000 CPU: 11346.3, 0.00256296/step Wall: 11346.3, 0.00256296/step, 4.03667 hours remaining, 208.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4330000 586.5670 1775.2755 1717.5245 98.1970 -213054.8120 18453.7620 0.0000 0.0000 34551.9347 -155871.5514 299.6523 -190423.4860 -155773.4969 298.3419 4.9046 38.8094 561100.0884 -0.0654 -0.0088 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4330000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4330000 WRITING COORDINATES TO RESTART FILE AT STEP 4330000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4330000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4331000 -244.758 -172.666 -5.21201 -172.666 -120.923 -75.7137 -5.21095 -75.7125 -257.836 GPRESSURE: 4331000 -181.691 -136.505 8.12559 -246.3 -113.82 -116.415 -77.3657 -64.6457 -240.283 PRESSAVG: 4331000 -17.6535 -6.11688 -20.1624 -6.11689 25.2585 -17.8011 -20.1624 -17.8012 0.361879 GPRESSAVG: 4331000 -17.6685 -5.72351 -19.7761 -6.93586 25.0389 -17.5291 -20.1478 -18.3016 0.583164 TIMING: 4331000 CPU: 11349, 0.00269144/step Wall: 11349, 0.00269144/step, 4.23827 hours remaining, 208.046875 MB of memory in use. ENERGY: 4331000 625.9617 1785.9147 1721.7425 101.7118 -212209.4682 18028.4432 0.0000 0.0000 34440.5187 -155505.1754 298.6860 -189945.6941 -155403.1339 298.7883 -207.8388 -178.5979 562128.6615 2.6556 2.6512 PRESSURE: 4332000 153.986 -117.955 31.272 -117.955 -220.82 -18.4571 31.2719 -18.4576 -50.1716 GPRESSURE: 4332000 208.766 -89.7114 56.9944 -132.47 -152.195 52.7343 41.7584 -68.0008 -69.6799 PRESSAVG: 4332000 16.726 21.082 6.63881 21.0819 -0.718468 8.72899 6.63879 8.72899 -4.21159 GPRESSAVG: 4332000 16.6012 21.1043 6.09212 21.44 -0.517372 8.56251 7.06339 9.55393 -4.32973 TIMING: 4332000 CPU: 11351.5, 0.00256404/step Wall: 11351.5, 0.00256404/step, 4.03694 hours remaining, 208.046875 MB of memory in use. ENERGY: 4332000 598.0314 1776.7372 1708.3195 99.6916 -212692.9151 18396.9841 0.0000 0.0000 34561.1972 -155551.9541 299.7326 -190113.1513 -155456.0728 298.7742 -39.0018 -4.3699 561505.0162 3.9320 3.9180 LDB: ============= START OF LOAD BALANCING ============== 11355.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 11355.4 LDB: =============== DONE WITH MIGRATION ================ 11355.4 LDB: ============= START OF LOAD BALANCING ============== 11355.7 LDB: Largest compute 5839 load 0.022905 is 19.1% of average load 0.119636 LDB: Average compute 0.001345 is 1.1% of average load 0.119636 LDB: TIME 11355.7 LOAD: AVG 0.119636 MAX 0.160275 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.539 MB LDB: TIME 11355.7 LOAD: AVG 0.119636 MAX 0.160275 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.598 MB LDB: TIME 11355.7 LOAD: AVG 0.119636 MAX 0.160275 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.598 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11355.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11355.7 PRESSURE: 4333000 9.37702 -36.9077 121.585 -36.9098 -180.389 -99.3937 121.584 -99.3952 -69.0913 GPRESSURE: 4333000 36.5476 8.93648 186.557 -23.7134 -139.12 -142.672 131.625 -103.887 -47.8601 PRESSAVG: 4333000 35.6348 20.1964 -11.3948 20.1964 -29.3974 2.78586 -11.3948 2.78586 -7.25005 GPRESSAVG: 4333000 35.1288 19.4946 -10.7792 20.6728 -29.1391 3.04902 -11.9334 2.81929 -7.34262 TIMING: 4333000 CPU: 11354.1, 0.00257215/step Wall: 11354.1, 0.00257215/step, 4.049 hours remaining, 208.738281 MB of memory in use. ENERGY: 4333000 595.2579 1792.3169 1725.7529 107.5285 -211995.7486 18164.5951 0.0000 0.0000 34337.8623 -155272.4350 297.7957 -189610.2973 -155183.7993 299.2780 -80.0346 -50.1441 561885.1918 -0.3375 -0.4510 PRESSURE: 4334000 96.3131 -52.0614 118.63 -52.0621 49.4096 -120.231 118.63 -120.231 78.2054 GPRESSURE: 4334000 97.0041 -72.3209 145.526 -34.5453 116.982 -133.114 128.163 -76.3311 118.221 PRESSAVG: 4334000 -11.532 -16.1325 3.56967 -16.1325 -16.3358 50.223 3.56967 50.2229 35.9353 GPRESSAVG: 4334000 -11.3304 -15.8628 3.24697 -16.0649 -16.7818 50.2277 3.86358 49.9579 35.9288 TIMING: 4334000 CPU: 11356.7, 0.0025612/step Wall: 11356.7, 0.0025612/step, 4.03105 hours remaining, 208.941406 MB of memory in use. ENERGY: 4334000 574.8673 1797.0832 1698.6332 92.2278 -212589.4089 18400.4429 0.0000 0.0000 34498.0552 -155528.0994 299.1850 -190026.1545 -155431.5769 299.0681 74.6427 110.7356 559921.5673 2.6892 2.6055 PRESSURE: 4335000 113.02 16.2199 -5.4628 16.2193 -113.932 149.777 -5.46275 149.778 -173.112 GPRESSURE: 4335000 150.014 32.3132 28.0774 14.5615 -54.9197 94.5483 34.7323 137.548 -176.497 PRESSAVG: 4335000 -4.80421 4.66147 8.54841 4.66147 -4.64551 17.8692 8.54839 17.8692 18.5834 GPRESSAVG: 4335000 -4.96063 4.87842 8.53173 4.42314 -4.6226 17.528 8.46337 18.1273 18.8494 TIMING: 4335000 CPU: 11359.2, 0.0025651/step Wall: 11359.2, 0.0025651/step, 4.03646 hours remaining, 208.941406 MB of memory in use. ENERGY: 4335000 581.5438 1733.0387 1730.2177 94.3389 -212665.1772 18362.5017 0.0000 0.0000 34499.0597 -155664.4766 299.1937 -190163.5363 -155570.6341 298.2460 -58.0077 -27.1345 563196.7608 3.0446 3.0887 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4335000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4335000 WRITING COORDINATES TO RESTART FILE AT STEP 4335000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4335000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4336000 210.63 -88.7533 -20.9785 -88.7524 37.7322 -74.9586 -20.9798 -74.959 44.4794 GPRESSURE: 4336000 239.82 -75.1187 -8.56784 -173.648 63.0285 -52.4011 61.1524 -106.171 83.9622 PRESSAVG: 4336000 -11.7161 31.9009 38.5241 31.9009 49.769 10.6513 38.5241 10.6513 -35.5037 GPRESSAVG: 4336000 -11.8299 31.6964 38.1099 32.1297 49.8462 10.9558 38.6835 10.4432 -35.6058 TIMING: 4336000 CPU: 11361.8, 0.00258319/step Wall: 11361.8, 0.00258319/step, 4.06421 hours remaining, 208.941406 MB of memory in use. ENERGY: 4336000 581.6760 1831.2441 1734.1285 108.1981 -212746.6082 18396.0607 0.0000 0.0000 34721.1185 -155374.1823 301.1195 -190095.3008 -155288.1677 299.0368 97.6140 128.9367 561862.6031 0.8497 0.8035 LDB: ============= START OF LOAD BALANCING ============== 11365.7 LDB: ============== END OF LOAD BALANCING =============== 11365.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11365.7 LDB: ============= START OF LOAD BALANCING ============== 11366 LDB: Largest compute 5839 load 0.022548 is 18.8% of average load 0.119685 LDB: Average compute 0.001347 is 1.1% of average load 0.119685 LDB: TIME 11366 LOAD: AVG 0.119685 MAX 0.160741 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.516 MB LDB: TIME 11366 LOAD: AVG 0.119685 MAX 0.160741 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.719 MB LDB: TIME 11366 LOAD: AVG 0.119685 MAX 0.160741 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.719 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11366 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11366 PRESSURE: 4337000 10.1684 132.033 -237.671 132.034 100.141 -12.5733 -237.671 -12.5742 164.266 GPRESSURE: 4337000 34.8666 -20.1254 -136.541 314.735 215.776 41.0257 -227.537 -24.2079 114.179 PRESSAVG: 4337000 15.1141 13.2288 3.20674 13.2288 -6.46492 0.34604 3.20676 0.346033 -11.6695 GPRESSAVG: 4337000 15.2722 13.2329 3.23014 13.1268 -6.54207 0.0164706 2.83336 0.57395 -11.7667 TIMING: 4337000 CPU: 11364.4, 0.0025789/step Wall: 11364.4, 0.0025789/step, 4.05676 hours remaining, 207.695312 MB of memory in use. ENERGY: 4337000 598.3944 1784.9610 1724.6138 97.7926 -212476.9762 18501.7637 0.0000 0.0000 34392.8322 -155376.6185 298.2725 -189769.4508 -155280.8275 299.0418 91.5251 121.6073 563811.9770 -1.0068 -1.0122 PRESSURE: 4338000 -11.0853 -81.3437 -31.1346 -81.343 175.657 244.724 -31.1334 244.725 134.178 GPRESSURE: 4338000 39.7026 -41.0067 28.9779 -162.039 181.921 227.112 -51.359 171.926 170.102 PRESSAVG: 4338000 7.43268 10.6397 -2.88042 10.6397 -11.3942 15.992 -2.88042 15.992 12.9029 GPRESSAVG: 4338000 7.62043 10.7376 -2.07499 10.3955 -11.6931 16.21 -3.2367 15.8357 12.9086 TIMING: 4338000 CPU: 11366.9, 0.00256379/step Wall: 11366.9, 0.00256379/step, 4.03227 hours remaining, 207.898438 MB of memory in use. ENERGY: 4338000 578.8146 1772.4765 1747.9112 99.4500 -212219.5353 18278.8650 0.0000 0.0000 34394.1042 -155347.9138 298.2835 -189742.0180 -155255.9032 299.1509 99.5835 130.5752 561906.5980 2.9805 2.9453 PRESSURE: 4339000 268.256 -44.8969 -74.3436 -44.8971 -215.285 176.975 -74.3433 176.975 210.024 GPRESSURE: 4339000 264.358 -25.5932 -117.067 -43.274 -152.056 159.298 -55.3735 209.334 261.311 PRESSAVG: 4339000 -7.48843 0.553015 -12.6438 0.553005 -8.44096 21.6761 -12.6438 21.6762 16.9545 GPRESSAVG: 4339000 -7.47828 0.590919 -12.8646 0.571756 -8.43845 21.9397 -12.2574 21.6783 17.1245 TIMING: 4339000 CPU: 11369.5, 0.0025662/step Wall: 11369.5, 0.0025662/step, 4.03536 hours remaining, 207.898438 MB of memory in use. ENERGY: 4339000 616.6620 1813.6018 1729.4299 112.4668 -212054.1497 18288.9432 0.0000 0.0000 34828.3620 -154664.6840 302.0496 -189493.0460 -154575.5453 299.8812 87.6651 124.5375 561795.5610 0.3417 0.4026 PRESSURE: 4340000 120.521 -13.1627 -49.7204 -13.162 91.4507 -109.998 -49.7208 -109.999 12.0734 GPRESSURE: 4340000 225.033 -37.4082 -3.75195 30.8634 102.797 -139.33 -18.7779 -76.0463 -2.75948 PRESSAVG: 4340000 -14.5832 10.4541 -3.24543 10.454 -8.30034 16.3555 -3.24544 16.3555 30.8421 GPRESSAVG: 4340000 -14.4559 10.3213 -3.18918 10.8627 -8.37821 16.0433 -3.58666 17.1228 30.5307 TIMING: 4340000 CPU: 11372.1, 0.00256646/step Wall: 11372.1, 0.00256646/step, 4.03505 hours remaining, 207.898438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4340000 595.5116 1816.6298 1724.0888 106.6341 -212134.3299 18230.7607 0.0000 0.0000 34702.5487 -154958.1562 300.9585 -189660.7048 -154867.1249 300.7798 74.6818 108.3567 560996.0492 2.6528 2.5655 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4340000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4340000 WRITING COORDINATES TO RESTART FILE AT STEP 4340000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4340000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 11377.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 11377.8 LDB: =============== DONE WITH MIGRATION ================ 11377.8 LDB: ============= START OF LOAD BALANCING ============== 11378.1 LDB: Largest compute 5839 load 0.023675 is 19.8% of average load 0.119663 LDB: Average compute 0.001352 is 1.1% of average load 0.119663 LDB: TIME 11378.1 LOAD: AVG 0.119663 MAX 0.164657 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.73 MB LDB: TIME 11378.1 LOAD: AVG 0.119663 MAX 0.164657 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.863 MB LDB: TIME 11378.1 LOAD: AVG 0.119663 MAX 0.164657 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.863 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11378.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11378.1 PRESSURE: 4341000 -183.718 29.1744 -125.628 29.173 -127.413 -10.0253 -125.628 -10.0268 102.157 GPRESSURE: 4341000 -124.487 -26.855 -95.7551 68.4401 -126.303 -80.1409 -177.156 -80.2671 155.181 PRESSAVG: 4341000 7.77155 7.62395 13.0981 7.62399 -22.204 -26.6712 13.0981 -26.6712 32.1855 GPRESSAVG: 4341000 7.34908 7.35167 12.7603 7.69132 -22.0318 -26.4635 13.4507 -27.4181 32.2212 TIMING: 4341000 CPU: 11376.5, 0.00440318/step Wall: 11376.5, 0.00440318/step, 6.92155 hours remaining, 208.281250 MB of memory in use. ENERGY: 4341000 573.9718 1776.3975 1723.7539 107.7663 -212298.5651 18201.8850 0.0000 0.0000 34547.6859 -155367.1047 299.6154 -189914.7906 -155276.0027 299.5792 -69.6579 -31.8696 560603.2015 5.9177 5.8462 PRESSURE: 4342000 -243.461 -12.5116 147.46 -12.5108 28.3981 -75.5615 147.459 -75.5607 -37.346 GPRESSURE: 4342000 -191.908 66.7798 102.866 -70.4161 38.0384 -83.081 207.508 -39.0449 7.63933 PRESSAVG: 4342000 -14.0032 -11.3811 -1.99084 -11.3811 4.6733 -17.5533 -1.99085 -17.5533 29.5391 GPRESSAVG: 4342000 -13.654 -11.098 -1.81667 -12.0653 4.42204 -17.4408 -1.68115 -17.2399 29.3306 TIMING: 4342000 CPU: 11379, 0.00256312/step Wall: 11379, 0.00256312/step, 4.02837 hours remaining, 208.484375 MB of memory in use. ENERGY: 4342000 593.9403 1767.0142 1728.1236 98.3946 -212263.7686 18215.7407 0.0000 0.0000 34441.2299 -155419.3254 298.6922 -189860.5553 -155330.9147 299.4348 -84.1363 -48.7434 563025.0359 6.7364 6.6995 PRESSURE: 4343000 -86.8471 30.5128 8.16973 30.5122 -129.607 122.448 8.17134 122.447 -403.219 GPRESSURE: 4343000 -121.783 -24.79 -41.2765 60.0352 -94.1691 138.7 42.0554 100.848 -299.239 PRESSAVG: 4343000 -36.3267 -10.7712 -3.11043 -10.7712 51.5948 21.6646 -3.11045 21.6646 -7.70295 GPRESSAVG: 4343000 -36.4512 -10.612 -2.82492 -10.7172 51.7574 21.5744 -3.00923 21.7896 -7.75264 TIMING: 4343000 CPU: 11381.6, 0.0025606/step Wall: 11381.6, 0.0025606/step, 4.02369 hours remaining, 208.484375 MB of memory in use. ENERGY: 4343000 627.2565 1742.4744 1734.1393 91.4078 -212356.2400 18120.8016 0.0000 0.0000 34732.9390 -155307.2214 301.2221 -190040.1604 -155213.7291 299.2661 -206.5576 -171.7303 560840.5180 2.5217 2.5178 PRESSURE: 4344000 50.2812 -29.449 -4.21987 -29.4483 -9.66916 -104.012 -4.22064 -104.011 136.432 GPRESSURE: 4344000 94.4622 -16.0186 -39.7148 -99.4554 15.0441 -84.6397 -21.012 46.8213 166.988 PRESSAVG: 4344000 15.5563 -1.55926 -6.59024 -1.55927 23.2024 23.7263 -6.59027 23.7263 -27.7219 GPRESSAVG: 4344000 15.4243 -1.86576 -7.13688 -1.41741 23.1137 23.7515 -6.18767 23.6843 -27.7897 TIMING: 4344000 CPU: 11384.2, 0.00256066/step Wall: 11384.2, 0.00256066/step, 4.02308 hours remaining, 208.484375 MB of memory in use. ENERGY: 4344000 590.9183 1851.5012 1718.8897 97.2961 -212526.3108 18435.5579 0.0000 0.0000 34711.1213 -155121.0263 301.0328 -189832.1476 -155030.6851 300.1150 59.0147 92.1649 562680.9268 3.6789 3.5828 LDB: ============= START OF LOAD BALANCING ============== 11388.1 LDB: ============== END OF LOAD BALANCING =============== 11388.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11388.1 LDB: ============= START OF LOAD BALANCING ============== 11388.3 LDB: Largest compute 5839 load 0.024597 is 20.5% of average load 0.119757 LDB: Average compute 0.001343 is 1.1% of average load 0.119757 LDB: TIME 11388.3 LOAD: AVG 0.119757 MAX 0.163083 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.562 MB LDB: TIME 11388.3 LOAD: AVG 0.119757 MAX 0.163083 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.766 MB LDB: TIME 11388.3 LOAD: AVG 0.119757 MAX 0.163083 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.766 MB LDB: ============== END OF LOAD BALANCING =============== 11388.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11388.4 PRESSURE: 4345000 -8.86089 -41.4718 24.3934 -41.4711 -28.5741 233.43 24.3932 233.431 -223.511 GPRESSURE: 4345000 50.5507 7.66549 13.7646 42.1996 54.4057 80.138 101.928 332.738 -259.75 PRESSAVG: 4345000 -22.6585 -12.9028 4.10448 -12.9028 4.59585 -2.44314 4.10445 -2.44313 16.59 GPRESSAVG: 4345000 -22.8442 -12.6506 4.01624 -13.2078 4.65671 -2.21281 3.88091 -2.36258 16.6355 TIMING: 4345000 CPU: 11386.7, 0.00257826/step Wall: 11386.7, 0.00257826/step, 4.05001 hours remaining, 206.542969 MB of memory in use. ENERGY: 4345000 618.8902 1799.0983 1707.4576 95.1548 -212258.0709 18231.7336 0.0000 0.0000 34555.6485 -155250.0880 299.6845 -189805.7365 -155158.5458 299.3226 -86.9819 -51.5980 562052.7330 -0.4909 -0.5173 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4345000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4345000 WRITING COORDINATES TO RESTART FILE AT STEP 4345000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4345000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4346000 -27.6866 -23.5792 28.5845 -23.5782 -361.758 300.046 28.5844 300.045 9.63624 GPRESSURE: 4346000 -49.546 -45.0025 79.4041 -10.4837 -290.058 268.401 48.3924 284.852 65.122 PRESSAVG: 4346000 10.6989 5.16985 -10.2239 5.16982 -0.320909 23.2935 -10.224 23.2935 6.70776 GPRESSAVG: 4346000 10.9058 5.02984 -10.1248 5.83505 -0.183634 22.9404 -10.3632 23.1052 6.48033 TIMING: 4346000 CPU: 11389.4, 0.0026462/step Wall: 11389.4, 0.0026462/step, 4.156 hours remaining, 206.746094 MB of memory in use. ENERGY: 4346000 658.9367 1855.9849 1720.5578 101.7844 -212346.1599 18186.2864 0.0000 0.0000 34354.8363 -155467.7733 297.9430 -189822.6097 -155376.3332 300.1573 -126.6026 -91.4938 562070.7727 5.6952 5.7342 PRESSURE: 4347000 -338.505 67.2259 -88.52 67.2254 -69.3334 -51.5517 -88.5197 -51.5518 -166.238 GPRESSURE: 4347000 -343.551 90.719 -98.8576 141.185 -26.75 -87.849 -77.8171 -90.1945 -102.226 PRESSAVG: 4347000 -18.5199 9.36544 9.19244 9.36545 13.4938 -5.40947 9.19246 -5.40949 0.527187 GPRESSAVG: 4347000 -18.369 9.19545 9.28918 9.13951 13.471 -5.33791 9.45441 -5.09617 0.370642 TIMING: 4347000 CPU: 11392, 0.00257203/step Wall: 11392, 0.00257203/step, 4.0388 hours remaining, 206.746094 MB of memory in use. ENERGY: 4347000 643.0139 1822.7858 1701.9418 102.5013 -211935.0887 18075.5858 0.0000 0.0000 34718.0103 -154871.2498 301.0926 -189589.2601 -154772.2595 299.8876 -191.3591 -157.5089 563157.3383 -1.4996 -1.5091 PRESSURE: 4348000 27.7137 -76.3234 52.7248 -76.3242 -272.996 -35.0959 52.7244 -35.0959 157.827 GPRESSURE: 4348000 38.7366 -133.214 141.977 -1.99976 -206.409 49.4217 46.7191 -74.8273 157.711 PRESSAVG: 4348000 -9.4868 7.45487 36.0796 7.45485 -18.9157 8.67378 36.0795 8.67378 3.65261 GPRESSAVG: 4348000 -9.74342 8.18274 35.8543 7.09773 -19.1149 8.36476 35.8057 8.98563 3.80924 TIMING: 4348000 CPU: 11394.5, 0.00256412/step Wall: 11394.5, 0.00256412/step, 4.02567 hours remaining, 206.746094 MB of memory in use. ENERGY: 4348000 613.6076 1832.2402 1702.3595 98.8532 -212083.6395 18113.3006 0.0000 0.0000 34598.8561 -155124.4222 300.0592 -189723.2783 -155034.2513 300.0544 -29.1517 -3.3206 561494.8689 -8.2499 -8.3497 LDB: ============= START OF LOAD BALANCING ============== 11398.4 LDB: ============== END OF LOAD BALANCING =============== 11398.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11398.4 LDB: ============= START OF LOAD BALANCING ============== 11398.7 LDB: Largest compute 5839 load 0.023445 is 19.6% of average load 0.119599 LDB: Average compute 0.001344 is 1.1% of average load 0.119599 LDB: TIME 11398.7 LOAD: AVG 0.119599 MAX 0.160963 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.406 MB LDB: TIME 11398.7 LOAD: AVG 0.119599 MAX 0.160963 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.461 MB LDB: TIME 11398.7 LOAD: AVG 0.119599 MAX 0.160963 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.461 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11398.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11398.7 PRESSURE: 4349000 -197.877 -10.3711 -152.078 -10.3705 -301.14 39.8719 -152.078 39.8734 10.9278 GPRESSURE: 4349000 -178.24 -74.7739 -157.354 -1.16654 -199.762 45.846 -150.055 90.2666 -1.55266 PRESSAVG: 4349000 25.927 -2.66304 -2.71663 -2.66301 -14.4373 -13.4405 -2.71664 -13.4406 -20.5921 GPRESSAVG: 4349000 25.8919 -3.22373 -2.6732 -2.40711 -14.3727 -12.8506 -2.72691 -13.9363 -20.6437 TIMING: 4349000 CPU: 11397.1, 0.00257822/step Wall: 11397.1, 0.00257822/step, 4.04709 hours remaining, 208.406250 MB of memory in use. ENERGY: 4349000 638.2759 1825.1568 1699.7277 99.9297 -212071.3594 18260.0062 0.0000 0.0000 34602.1959 -154946.0671 300.0882 -189548.2630 -154852.4232 300.0964 -162.6965 -126.5181 563008.0088 -3.0342 -3.0415 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4350000 WRITING COORDINATES TO RESTART FILE AT STEP 4350000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4350000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4350000 59.3239 50.2406 -216.028 50.2409 -72.9023 38.3916 -216.027 38.3932 55.2584 GPRESSURE: 4350000 66.355 15.4966 -130.125 63.8877 -75.5645 45.5585 -297.244 92.1201 155.124 PRESSAVG: 4350000 -37.6582 -3.68992 -8.83322 -3.6899 19.185 -18.9746 -8.83321 -18.9747 37.1358 GPRESSAVG: 4350000 -37.6307 -3.06615 -9.038 -3.49994 19.1972 -19.0343 -8.96574 -18.967 37.2303 TIMING: 4350000 CPU: 11399.7, 0.00261017/step Wall: 11399.7, 0.00261017/step, 4.09651 hours remaining, 208.609375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4350000 585.9524 1757.3015 1735.8833 105.1274 -212112.5238 18292.9349 0.0000 0.0000 34413.3195 -155222.0047 298.4502 -189635.3242 -155129.3479 300.0033 13.8933 48.6382 562979.6781 6.2209 6.2656 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4350000 PRESSURE: 4351000 163.343 -4.11723 52.1812 -4.11824 48.1067 98.2146 52.1802 98.2154 107.036 GPRESSURE: 4351000 179.147 3.12146 84.4207 -58.7157 119.884 138.361 -33.8158 50.8378 123.378 PRESSAVG: 4351000 -9.53836 -27.7074 31.686 -27.7074 9.07206 -19.0751 31.686 -19.0751 15.8651 GPRESSAVG: 4351000 -9.51585 -27.5821 31.8757 -27.2083 8.94701 -19.1333 31.6419 -18.8882 16.022 TIMING: 4351000 CPU: 11402.5, 0.0027762/step Wall: 11402.5, 0.0027762/step, 4.35631 hours remaining, 208.609375 MB of memory in use. ENERGY: 4351000 612.1574 1765.6168 1728.6328 100.7464 -212100.1855 18289.9965 0.0000 0.0000 34251.1710 -155351.8645 297.0439 -189603.0355 -155259.6210 299.0314 106.1620 140.8030 559063.6090 5.1329 5.1511 PRESSURE: 4352000 -48.5133 16.5555 1.81791 16.5547 52.1822 36.7212 1.81759 36.7206 75.7504 GPRESSURE: 4352000 63.1909 18.661 43.3544 -2.0319 9.9418 59.0051 -91.6953 -36.6789 92.8335 PRESSAVG: 4352000 -26.3287 -25.1166 21.516 -25.1166 14.9165 17.3463 21.5161 17.3462 21.4355 GPRESSAVG: 4352000 -26.1382 -25.4257 21.861 -25.6522 14.7434 17.3197 22.1448 17.4554 21.2299 TIMING: 4352000 CPU: 11405.1, 0.00256691/step Wall: 11405.1, 0.00256691/step, 4.0272 hours remaining, 208.609375 MB of memory in use. ENERGY: 4352000 617.6787 1788.9697 1717.7626 100.1908 -212130.5057 18224.8723 0.0000 0.0000 34343.1945 -155337.8371 297.8420 -189681.0316 -155241.6586 299.6746 26.4731 55.3221 561571.5930 3.3411 3.2784 LDB: ============= START OF LOAD BALANCING ============== 11409 LDB: ============== END OF LOAD BALANCING =============== 11409 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11409 LDB: ============= START OF LOAD BALANCING ============== 11409.2 LDB: Largest compute 5839 load 0.023658 is 19.8% of average load 0.119649 LDB: Average compute 0.001338 is 1.1% of average load 0.119649 LDB: TIME 11409.2 LOAD: AVG 0.119649 MAX 0.162667 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.598 MB LDB: TIME 11409.2 LOAD: AVG 0.119649 MAX 0.162667 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.805 MB LDB: TIME 11409.2 LOAD: AVG 0.119649 MAX 0.162667 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.805 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11409.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11409.2 PRESSURE: 4353000 81.0108 103.823 -73.09 103.823 109.454 -4.94827 -73.0904 -4.94978 408.87 GPRESSURE: 4353000 104.406 138.787 -10.5984 17.8555 182.21 4.30895 -48.4442 36.0068 404.546 PRESSAVG: 4353000 -5.56095 1.10063 -8.80134 1.10066 -8.16794 22.4919 -8.80132 22.4919 4.38652 GPRESSAVG: 4353000 -5.67929 1.16386 -8.3879 1.40236 -8.12152 21.8303 -9.14139 23.202 4.34457 TIMING: 4353000 CPU: 11407.6, 0.002585/step Wall: 11407.6, 0.002585/step, 4.05486 hours remaining, 209.875000 MB of memory in use. ENERGY: 4353000 592.4860 1749.5756 1733.5427 97.0213 -212597.0114 18484.9476 0.0000 0.0000 34370.4331 -155569.0052 298.0782 -189939.4383 -155481.9301 299.0001 199.7785 230.3871 562416.0466 -3.1141 -3.1521 PRESSURE: 4354000 -311.757 -128.276 92.2231 -128.277 100.742 100.417 92.2238 100.415 -81.8115 GPRESSURE: 4354000 -199.831 -125.136 86.2486 -103.536 28.4927 135.175 123.347 47.6662 -17.177 PRESSAVG: 4354000 -20.0143 -15.3712 20.1022 -15.3712 11.0246 -8.102 20.1021 -8.10198 -1.54362 GPRESSAVG: 4354000 -19.9598 -15.0578 19.8195 -15.1531 11.0085 -7.64813 20.265 -8.70421 -1.57354 TIMING: 4354000 CPU: 11410.2, 0.0025742/step Wall: 11410.2, 0.0025742/step, 4.0372 hours remaining, 209.875000 MB of memory in use. ENERGY: 4354000 544.9411 1738.3779 1748.8517 113.3670 -211912.4568 17867.5041 0.0000 0.0000 34561.5456 -155337.8694 299.7356 -189899.4150 -155239.3268 298.7465 -97.6090 -62.8385 561483.0973 -3.5111 -3.5083 PRESSURE: 4355000 -140.479 -26.4589 -225.304 -26.459 -157.414 33.6784 -225.304 33.6774 292.866 GPRESSURE: 4355000 -150.058 -37.0139 -198.002 -50.6202 -113.223 53.0867 -233.264 50.4935 349.111 PRESSAVG: 4355000 -24.1141 17.0873 24.9639 17.0874 27.5017 -0.426172 24.9639 -0.426175 8.36395 GPRESSAVG: 4355000 -24.5025 17.1709 24.577 16.8408 27.4749 -0.91534 25.2155 -0.725051 8.46184 TIMING: 4355000 CPU: 11412.8, 0.00257186/step Wall: 11412.8, 0.00257186/step, 4.03281 hours remaining, 209.875000 MB of memory in use. ENERGY: 4355000 593.5329 1815.2537 1707.4589 113.6598 -212418.4592 18327.7172 0.0000 0.0000 34368.4813 -155492.3554 298.0613 -189860.8367 -155397.8725 298.6536 -1.6757 28.6100 561990.8633 3.9172 3.8114 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4355000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4355000 WRITING COORDINATES TO RESTART FILE AT STEP 4355000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4355000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4356000 -90.1818 -17.8938 150.15 -17.8938 -235.534 -55.7073 150.15 -55.7074 -210.426 GPRESSURE: 4356000 -96.5988 -48.9345 173.162 -65.428 -215.473 -95.013 70.5817 -23.1154 -128.008 PRESSAVG: 4356000 3.45648 19.1813 -8.06473 19.1813 -3.16088 -21.4518 -8.06468 -21.4518 22.1307 GPRESSAVG: 4356000 3.60617 19.191 -7.8547 19.1 -3.17096 -20.8436 -8.41038 -21.5455 22.1109 TIMING: 4356000 CPU: 11416.3, 0.00350149/step Wall: 11416.3, 0.00350149/step, 5.48955 hours remaining, 209.875000 MB of memory in use. ENERGY: 4356000 632.2410 1726.2401 1730.2202 108.8425 -211984.8541 17987.1816 0.0000 0.0000 34494.0419 -155306.0866 299.1502 -189800.1286 -155208.9608 299.1482 -178.7140 -146.6934 561225.6309 7.4754 7.5154 LDB: ============= START OF LOAD BALANCING ============== 11420.2 LDB: ============== END OF LOAD BALANCING =============== 11420.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11420.2 LDB: ============= START OF LOAD BALANCING ============== 11420.5 LDB: Largest compute 5838 load 0.023361 is 19.5% of average load 0.119632 LDB: Average compute 0.001343 is 1.1% of average load 0.119632 LDB: TIME 11420.5 LOAD: AVG 0.119632 MAX 0.163365 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.051 MB LDB: TIME 11420.5 LOAD: AVG 0.119632 MAX 0.163365 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.184 MB LDB: TIME 11420.5 LOAD: AVG 0.119632 MAX 0.163365 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.184 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11420.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11420.5 PRESSURE: 4357000 -8.31445 -17.4777 54.6619 -17.478 -9.00574 -48.8842 54.6619 -48.8823 6.73862 GPRESSURE: 4357000 33.7571 35.2507 -60.9248 55.4671 -12.8846 -103.495 87.9505 -81.7308 55.2433 PRESSAVG: 4357000 -7.62 0.351183 17.3705 0.351177 8.55817 10.4736 17.3705 10.4736 0.594212 GPRESSAVG: 4357000 -7.9188 0.785767 17.3555 0.14654 8.56243 10.3148 17.2399 10.3468 0.845794 TIMING: 4357000 CPU: 11418.9, 0.00258682/step Wall: 11418.9, 0.00258682/step, 4.05484 hours remaining, 207.804688 MB of memory in use. ENERGY: 4357000 643.6996 1759.5792 1703.2239 95.1338 -212646.9083 18434.9248 0.0000 0.0000 34918.3372 -155092.0097 302.8299 -190010.3469 -154996.6019 299.7552 -3.5272 25.3719 563522.0084 0.5108 0.4965 PRESSURE: 4358000 -91.2858 -94.353 98.6019 -94.3539 85.2235 140.328 98.6033 140.327 -111.375 GPRESSURE: 4358000 -91.7947 -119.981 67.4399 -52.3206 109.952 127.784 37.3437 242.097 -61.473 PRESSAVG: 4358000 39.4825 24.6764 21.8805 24.6764 -32.1784 33.7646 21.8805 33.7646 -11.3044 GPRESSAVG: 4358000 39.657 24.1747 22.1218 24.6187 -32.257 33.8513 21.8358 33.9915 -11.4616 TIMING: 4358000 CPU: 11421.4, 0.00257598/step Wall: 11421.4, 0.00257598/step, 4.03714 hours remaining, 208.097656 MB of memory in use. ENERGY: 4358000 595.9627 1816.9050 1704.0752 93.7457 -212472.0945 18367.9150 0.0000 0.0000 34771.2035 -155122.2874 301.5539 -189893.4909 -155022.3893 299.8229 -39.1457 -14.4384 562585.6772 -1.3335 -1.3539 PRESSURE: 4359000 101.724 81.9358 -49.7103 81.9375 -194.635 96.0519 -49.7103 96.0524 -58.9756 GPRESSURE: 4359000 129.855 20.0043 -26.7728 155.851 -194.42 44.9628 -61.4015 107.274 -3.69397 PRESSAVG: 4359000 39.0492 -19.7015 -1.31395 -19.7015 -15.245 9.18106 -1.31393 9.18105 -3.9249 GPRESSAVG: 4359000 38.9408 -19.3824 -1.34009 -20.0234 -15.5265 8.95469 -1.42127 9.41723 -3.66283 TIMING: 4359000 CPU: 11424, 0.00256298/step Wall: 11424, 0.00256298/step, 4.01605 hours remaining, 208.082031 MB of memory in use. ENERGY: 4359000 614.9180 1756.1263 1708.3142 102.9745 -212523.1500 18274.7401 0.0000 0.0000 34562.4145 -155503.6624 299.7432 -190066.0769 -155410.7300 299.9410 -50.6291 -22.7531 562234.7571 6.6264 6.5838 PRESSURE: 4360000 164.089 -61.2289 -41.6077 -61.2291 -303.168 -30.4524 -41.607 -30.4529 -20.6642 GPRESSURE: 4360000 217.372 -86.7595 -74.1569 -62.4523 -258.985 -57.0645 -29.9918 20.8291 -23.826 PRESSAVG: 4360000 2.25804 -28.3632 -17.1457 -28.3632 -18.7225 16.3265 -17.1457 16.3264 26.9218 GPRESSAVG: 4360000 1.8937 -28.6104 -17.4805 -27.759 -18.6697 16.6207 -16.985 16.2594 26.9562 TIMING: 4360000 CPU: 11426.6, 0.00257319/step Wall: 11426.6, 0.00257319/step, 4.03133 hours remaining, 208.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4360000 606.4318 1813.9184 1698.7775 97.6463 -211937.7874 18088.4272 0.0000 0.0000 34574.8884 -155057.6979 299.8514 -189632.5864 -154961.4652 299.6627 -53.2477 -21.8130 562833.7714 3.4858 3.3934 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4360000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4360000 WRITING COORDINATES TO RESTART FILE AT STEP 4360000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4360000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 11430.6 LDB: ============== END OF LOAD BALANCING =============== 11430.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11430.6 LDB: ============= START OF LOAD BALANCING ============== 11430.8 LDB: Largest compute 5838 load 0.022538 is 18.9% of average load 0.119563 LDB: Average compute 0.001340 is 1.1% of average load 0.119563 LDB: TIME 11430.8 LOAD: AVG 0.119563 MAX 0.169103 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.066 MB LDB: TIME 11430.8 LOAD: AVG 0.119563 MAX 0.169103 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.27 MB LDB: TIME 11430.8 LOAD: AVG 0.119563 MAX 0.169103 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.27 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11430.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11430.9 PRESSURE: 4361000 15.0762 40.9473 -84.9472 40.947 -150.415 -45.4954 -84.9478 -45.4954 -209.121 GPRESSURE: 4361000 -1.52031 -6.97232 -33.1762 57.909 -73.7602 42.9559 -131.267 -80.0164 -162.584 PRESSAVG: 4361000 18.8386 -2.78221 28.0678 -2.78221 4.24359 -3.04833 28.0678 -3.04833 -12.2885 GPRESSAVG: 4361000 19.1196 -2.96479 28.2767 -2.98502 4.07956 -3.29663 27.4515 -3.00414 -12.4434 TIMING: 4361000 CPU: 11429.2, 0.00266054/step Wall: 11429.2, 0.00266054/step, 4.16745 hours remaining, 207.566406 MB of memory in use. ENERGY: 4361000 610.5860 1800.7297 1732.5857 95.2006 -212345.4077 18208.4076 0.0000 0.0000 34407.5009 -155490.3971 298.3997 -189897.8980 -155387.7199 299.8293 -114.8198 -79.2883 562165.9990 3.5979 3.5853 PRESSURE: 4362000 107.64 -13.8023 -54.2273 -13.8019 -51.1571 36.7087 -54.2271 36.7088 -123.488 GPRESSURE: 4362000 196.232 21.06 6.19285 -51.1389 -53.9925 109.695 -2.17183 -30.0606 -107.188 PRESSAVG: 4362000 25.8008 -30.3266 3.29358 -30.3266 -32.3503 5.07416 3.29357 5.07415 9.81456 GPRESSAVG: 4362000 25.7326 -30.1989 2.96278 -30.3072 -32.3116 5.17495 3.42388 4.99609 10.052 TIMING: 4362000 CPU: 11431.8, 0.00257462/step Wall: 11431.8, 0.00257462/step, 4.03214 hours remaining, 207.769531 MB of memory in use. ENERGY: 4362000 608.4537 1841.7934 1696.9900 103.1521 -212326.7739 18160.4975 0.0000 0.0000 34744.6302 -155171.2570 301.3235 -189915.8872 -155079.2981 299.3175 -22.3350 11.6838 561179.3385 1.0884 1.1577 PRESSURE: 4363000 -249.969 51.3215 -51.8237 51.3219 -23.9791 99.2702 -51.8243 99.2698 10.2771 GPRESSURE: 4363000 -181.1 54.9574 -62.5822 44.1002 32.4412 116.523 -67.1785 121.631 2.91929 PRESSAVG: 4363000 39.8624 12.7348 -3.10439 12.7348 -16.5357 -19.7684 -3.10439 -19.7684 -27.7557 GPRESSAVG: 4363000 39.9491 12.4597 -2.67863 12.892 -16.3912 -20.0666 -3.19296 -19.3648 -28.1859 TIMING: 4363000 CPU: 11434.4, 0.00257077/step Wall: 11434.4, 0.00257077/step, 4.0254 hours remaining, 207.769531 MB of memory in use. ENERGY: 4363000 593.6686 1834.6366 1721.2391 99.4217 -211645.2469 17960.4844 0.0000 0.0000 34483.6354 -154952.1610 299.0600 -189435.7965 -154846.9715 299.7838 -87.8905 -48.5800 563278.6491 -1.4763 -1.5427 PRESSURE: 4364000 -323.348 134.552 88.0526 134.553 -630.717 -11.004 88.0536 -11.0041 -120.069 GPRESSURE: 4364000 -295.792 140.585 93.1502 111.918 -578.14 -70.094 43.3797 11.1397 -99.8371 PRESSAVG: 4364000 2.3045 3.8444 -16.6704 3.84436 -13.2643 7.55065 -16.6704 7.55066 -14.0562 GPRESSAVG: 4364000 2.46309 4.00806 -17.1385 3.62788 -13.3811 7.8819 -16.9915 7.30461 -14.0362 TIMING: 4364000 CPU: 11437, 0.00256863/step Wall: 11437, 0.00256863/step, 4.02133 hours remaining, 207.769531 MB of memory in use. ENERGY: 4364000 644.8459 1764.3820 1743.4390 111.0947 -211877.3013 17790.5166 0.0000 0.0000 34545.3690 -155277.6541 299.5954 -189823.0230 -155187.1084 300.2976 -358.0445 -324.5897 562406.0229 -8.3387 -8.3181 LDB: ============= START OF LOAD BALANCING ============== 11440.9 LDB: ============== END OF LOAD BALANCING =============== 11440.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11440.9 LDB: ============= START OF LOAD BALANCING ============== 11441.1 LDB: Largest compute 5838 load 0.024169 is 20.2% of average load 0.119707 LDB: Average compute 0.001341 is 1.1% of average load 0.119707 LDB: TIME 11441.1 LOAD: AVG 0.119707 MAX 0.16574 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.281 MB LDB: TIME 11441.1 LOAD: AVG 0.119707 MAX 0.16574 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.484 MB LDB: TIME 11441.1 LOAD: AVG 0.119707 MAX 0.16574 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.484 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11441.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11441.2 PRESSURE: 4365000 -8.90415 123.402 0.493641 123.403 -212.064 -14.0121 0.4919 -14.012 203.22 GPRESSURE: 4365000 44.6502 135.427 -5.23633 178.96 -115.252 14.928 -50.8625 -92.2168 157.025 PRESSAVG: 4365000 6.50243 -3.12305 -7.52408 -3.12303 -8.62913 -24.2749 -7.52406 -24.2749 -11.7199 GPRESSAVG: 4365000 6.15109 -3.40362 -7.61524 -2.62439 -8.4428 -24.5261 -7.44424 -24.0539 -11.6948 TIMING: 4365000 CPU: 11439.5, 0.00258729/step Wall: 11439.5, 0.00258729/step, 4.04983 hours remaining, 209.566406 MB of memory in use. ENERGY: 4365000 615.9395 1826.1964 1716.8573 94.7915 -212276.2254 18302.1742 0.0000 0.0000 34564.7664 -155155.5002 299.7636 -189720.2666 -155070.7874 299.4243 -5.9163 28.8076 561769.3177 -4.6155 -4.6622 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4365000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4365000 WRITING COORDINATES TO RESTART FILE AT STEP 4365000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4365000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4366000 -345.271 -126.238 86.5282 -126.239 -296.016 38.5818 86.5276 38.5801 90.6951 GPRESSURE: 4366000 -321.21 -122.504 114.373 -84.1774 -265.674 136.819 102.284 6.38801 129.388 PRESSAVG: 4366000 3.54981 4.63995 -1.30963 4.63996 -12.4066 -5.74092 -1.3097 -5.74097 8.52759 GPRESSAVG: 4366000 3.50385 4.97552 -1.0386 4.39402 -12.4092 -5.81574 -1.45292 -5.98138 8.53792 TIMING: 4366000 CPU: 11442.2, 0.00260456/step Wall: 11442.2, 0.00260456/step, 4.07613 hours remaining, 209.703125 MB of memory in use. ENERGY: 4366000 636.1176 1836.4623 1705.7034 96.2925 -211648.9130 17896.0665 0.0000 0.0000 34577.1145 -154901.1561 299.8707 -189478.2706 -154803.0088 300.4838 -183.5305 -152.4985 562165.6139 -0.1097 -0.1225 PRESSURE: 4367000 80.2926 71.6133 119.491 71.6128 254.613 -106.979 119.491 -106.98 336.04 GPRESSURE: 4367000 147.526 92.3521 46.303 85.6391 259.821 -77.3067 136.442 -117.918 358.889 PRESSAVG: 4367000 -7.31982 18.0132 5.32955 18.0131 -12.002 2.69479 5.32955 2.69478 28.5674 GPRESSAVG: 4367000 -7.45658 18.3299 5.05342 17.8682 -12.1403 2.82575 5.51683 2.78645 28.6476 TIMING: 4367000 CPU: 11444.7, 0.00256763/step Wall: 11444.7, 0.00256763/step, 4.01763 hours remaining, 209.703125 MB of memory in use. ENERGY: 4367000 570.0737 1759.8702 1723.4270 110.5552 -212551.6184 18656.9182 0.0000 0.0000 34568.8867 -155161.8876 299.7993 -189730.7743 -155066.0673 300.3026 223.6485 255.4119 563322.0816 3.0819 3.0169 PRESSURE: 4368000 157.795 -31.6385 -117.86 -31.6386 -102.329 -127.561 -117.86 -127.561 -122.249 GPRESSURE: 4368000 134.015 -157.379 -130.2 62.7441 -35.7499 -68.801 -25.947 -133.243 -69.1356 PRESSAVG: 4368000 -4.57328 5.71819 -2.6521 5.71821 -11.5169 -20.8434 -2.65213 -20.8434 14.7402 GPRESSAVG: 4368000 -4.09959 5.48818 -2.67731 5.93414 -11.7091 -20.6307 -2.58608 -21.0902 14.6907 TIMING: 4368000 CPU: 11447.3, 0.00256021/step Wall: 11447.3, 0.00256021/step, 4.00531 hours remaining, 209.703125 MB of memory in use. ENERGY: 4368000 614.6389 1739.9039 1723.4640 93.4605 -211957.4431 18134.3076 0.0000 0.0000 34481.9179 -155169.7503 299.0451 -189651.6682 -155079.7231 299.2488 -22.2611 9.7099 561936.2610 -0.4500 -0.3727 LDB: ============= START OF LOAD BALANCING ============== 11451.2 LDB: ============== END OF LOAD BALANCING =============== 11451.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11451.2 LDB: ============= START OF LOAD BALANCING ============== 11451.5 LDB: Largest compute 5838 load 0.023587 is 19.7% of average load 0.119594 LDB: Average compute 0.001341 is 1.1% of average load 0.119594 LDB: TIME 11451.5 LOAD: AVG 0.119594 MAX 0.164633 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.629 MB LDB: TIME 11451.5 LOAD: AVG 0.119594 MAX 0.164633 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.629 MB LDB: TIME 11451.5 LOAD: AVG 0.119594 MAX 0.164633 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.629 MB LDB: ============== END OF LOAD BALANCING =============== 11451.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11451.5 PRESSURE: 4369000 -135.754 139.811 -36.5447 139.812 95.2527 -164.576 -36.5451 -164.576 -278.31 GPRESSURE: 4369000 -91.1636 79.2925 2.20527 152.623 104.442 -138.515 -63.2743 -108.667 -240.45 PRESSAVG: 4369000 18.0148 2.04596 -3.36102 2.04594 2.07221 -1.23436 -3.36102 -1.23436 -3.63637 GPRESSAVG: 4369000 17.9274 1.80248 -3.35322 2.36391 1.81513 -1.41814 -3.26145 -1.14955 -3.46382 TIMING: 4369000 CPU: 11449.9, 0.00257399/step Wall: 11449.9, 0.00257399/step, 4.02615 hours remaining, 208.847656 MB of memory in use. ENERGY: 4369000 584.8526 1849.8429 1718.2521 100.8352 -211723.3901 18087.4520 0.0000 0.0000 34458.6382 -154923.5169 298.8432 -189382.1552 -154827.0725 300.3456 -106.2707 -75.7237 564220.9684 5.4836 5.4262 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4370000 WRITING COORDINATES TO RESTART FILE AT STEP 4370000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4370000 -295.194 109.606 -120.3 109.605 201.987 -2.86278 -120.301 -2.86301 -222.737 GPRESSURE: 4370000 -236.101 60.5092 -174.784 131.053 245.612 28.007 -7.69867 -79.9094 -218.53 PRESSAVG: 4370000 6.93898 28.6923 28.2709 28.6924 7.12586 -15.3872 28.2709 -15.3872 -4.83775 GPRESSAVG: 4370000 6.96526 28.7318 28.486 28.3735 7.46342 -15.3623 28.1831 -15.4424 -5.21737 TIMING: 4370000 CPU: 11453.2, 0.00338384/step Wall: 11453.2, 0.00338384/step, 5.29195 hours remaining, 209.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4370000 610.7135 1753.4508 1715.4013 91.8299 -212128.0712 18094.8141 0.0000 0.0000 34817.7966 -155044.0649 301.9580 -189861.8615 -154943.4996 300.3783 -105.3145 -69.6728 562275.3241 3.0757 3.0704 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4370000 WRITING VELOCITIES TO RESTART FILE AT STEP 4370000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4371000 -491.139 195.39 -11.1847 195.391 -231.98 -194.743 -11.1856 -194.744 31.4136 GPRESSURE: 4371000 -473.364 220.219 -54.0305 177.654 -168.475 -133.261 -40.537 -249.385 65.125 PRESSAVG: 4371000 -7.84012 -16.3282 20.328 -16.3282 7.96663 -56.3618 20.328 -56.3617 -1.10744 GPRESSAVG: 4371000 -7.83911 -16.2313 20.0911 -16.4336 7.9807 -56.2147 20.3716 -56.7077 -1.11311 TIMING: 4371000 CPU: 11456, 0.00280422/step Wall: 11456, 0.00280422/step, 4.38471 hours remaining, 209.457031 MB of memory in use. ENERGY: 4371000 625.4155 1774.2998 1705.9620 100.0714 -212305.8412 18044.2948 0.0000 0.0000 34556.2583 -155499.5393 299.6898 -190055.7976 -155400.0582 299.5373 -230.5683 -192.2380 561882.8504 -0.3270 -0.3238 PRESSURE: 4372000 -39.3104 53.3099 -62.6413 53.3086 193.325 -17.3242 -62.6412 -17.3243 93.2291 GPRESSURE: 4372000 59.283 70.913 -17.6169 72.6977 244.53 -42.0438 -97.4254 -60.0034 39.5561 PRESSAVG: 4372000 2.10633 28.9276 16.393 28.9276 -6.82819 29.4904 16.393 29.4904 20.7516 GPRESSAVG: 4372000 2.23945 29.1336 16.576 29.1873 -6.55645 29.4132 16.625 29.7214 20.7152 TIMING: 4372000 CPU: 11458.6, 0.00256956/step Wall: 11458.6, 0.00256956/step, 4.01708 hours remaining, 209.457031 MB of memory in use. ENERGY: 4372000 578.0996 1810.6402 1696.0371 96.1893 -212286.5750 18323.9842 0.0000 0.0000 34466.4237 -155315.2008 298.9107 -189781.6245 -155221.6532 298.8006 82.4144 114.4562 561596.0393 5.3432 5.4661 LDB: ============= START OF LOAD BALANCING ============== 11462.5 LDB: ============== END OF LOAD BALANCING =============== 11462.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11462.5 LDB: ============= START OF LOAD BALANCING ============== 11462.8 LDB: Largest compute 5838 load 0.022292 is 18.6% of average load 0.119579 LDB: Average compute 0.001341 is 1.1% of average load 0.119579 LDB: TIME 11462.8 LOAD: AVG 0.119579 MAX 0.164755 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.336 MB LDB: TIME 11462.8 LOAD: AVG 0.119579 MAX 0.164755 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.336 MB LDB: TIME 11462.8 LOAD: AVG 0.119579 MAX 0.164755 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.336 MB LDB: ============== END OF LOAD BALANCING =============== 11462.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11462.8 PRESSURE: 4373000 -94.428 163.096 147.64 163.096 90.7378 140.577 147.639 140.576 224.018 GPRESSURE: 4373000 -85.9332 190.401 147.623 119.453 129.001 232.877 72.1846 30.2699 282.03 PRESSAVG: 4373000 -1.54633 -5.80084 -7.49618 -5.80082 -5.04747 -36.7939 -7.49617 -36.7939 13.8455 GPRESSAVG: 4373000 -1.54181 -5.62058 -7.40712 -5.86529 -5.11631 -37.069 -7.93719 -36.6944 13.8759 TIMING: 4373000 CPU: 11461.2, 0.00258778/step Wall: 11461.2, 0.00258778/step, 4.04484 hours remaining, 207.878906 MB of memory in use. ENERGY: 4373000 616.0040 1843.7582 1727.7141 95.7461 -212852.0990 18595.5595 0.0000 0.0000 34721.8216 -155251.4954 301.1256 -189973.3170 -155159.0524 299.8385 73.4426 108.3661 560257.5276 2.4172 2.4059 PRESSURE: 4374000 86.8978 -120.016 168.848 -120.016 162.619 28.7611 168.847 28.7612 -62.4264 GPRESSURE: 4374000 89.8875 -79.1916 116.2 -185.462 210.81 -1.9008 128.078 22.6956 -22.2287 PRESSAVG: 4374000 22.7601 52.1217 28.1899 52.1217 -45.4157 -7.76232 28.1899 -7.76227 22.2958 GPRESSAVG: 4374000 22.408 52.1248 28.0184 52.1675 -45.2912 -7.64916 28.5065 -7.45624 22.3789 TIMING: 4374000 CPU: 11463.8, 0.00257011/step Wall: 11463.8, 0.00257011/step, 4.01651 hours remaining, 208.082031 MB of memory in use. ENERGY: 4374000 586.5760 1763.2179 1714.7068 90.9947 -212571.5403 18579.5288 0.0000 0.0000 34585.4282 -155251.0879 299.9428 -189836.5161 -155157.1829 299.2523 62.3633 92.8230 563138.5584 -0.1199 -0.1681 PRESSURE: 4375000 -178.503 -116.861 106.484 -116.861 33.9402 -125.866 106.484 -125.865 -130.596 GPRESSURE: 4375000 -138.334 -125.032 33.3466 -100.682 87.743 -119.041 102.286 -126.336 -129.176 PRESSAVG: 4375000 -7.79679 17.4555 -7.33724 17.4555 8.01966 28.0599 -7.3372 28.0599 -9.04408 GPRESSAVG: 4375000 -7.41156 17.3959 -7.32536 17.8335 7.72254 27.6669 -7.72904 27.9909 -8.91384 TIMING: 4375000 CPU: 11466.3, 0.00257071/step Wall: 11466.3, 0.00257071/step, 4.01674 hours remaining, 208.097656 MB of memory in use. ENERGY: 4375000 635.7916 1865.8406 1716.6016 104.2104 -212373.5119 18203.4266 0.0000 0.0000 34356.4271 -155491.2139 297.9568 -189847.6411 -155405.9016 299.1159 -91.7197 -59.9223 561824.7015 -2.9404 -2.8676 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4375000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4375000 WRITING COORDINATES TO RESTART FILE AT STEP 4375000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4375000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4376000 178.111 -148.402 -13.9598 -148.403 -0.795887 54.8746 -13.959 54.8739 -155.272 GPRESSURE: 4376000 153.586 -118.607 14.3855 -132.642 43.7182 52.6911 0.451012 60.3048 -83.6535 PRESSAVG: 4376000 28.9833 -17.9142 8.87314 -17.9142 11.1175 -2.91201 8.87315 -2.91196 -27.0303 GPRESSAVG: 4376000 29.0896 -17.72 9.13954 -18.0245 11.2024 -2.91799 9.19191 -2.99761 -27.306 TIMING: 4376000 CPU: 11469, 0.0026838/step Wall: 11469, 0.0026838/step, 4.19269 hours remaining, 208.097656 MB of memory in use. ENERGY: 4376000 611.6208 1811.0563 1700.5614 100.9096 -212418.2231 18274.6435 0.0000 0.0000 34620.8525 -155298.5791 300.2500 -189919.4316 -155201.7336 298.8322 7.3476 37.8835 561972.0950 4.3568 4.3287 LDB: ============= START OF LOAD BALANCING ============== 11472.9 LDB: ============== END OF LOAD BALANCING =============== 11472.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11473 LDB: ============= START OF LOAD BALANCING ============== 11473.2 LDB: Largest compute 5838 load 0.021665 is 18.1% of average load 0.119678 LDB: Average compute 0.001339 is 1.1% of average load 0.119678 LDB: TIME 11473.2 LOAD: AVG 0.119678 MAX 0.167129 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.105 MB LDB: TIME 11473.2 LOAD: AVG 0.119678 MAX 0.167129 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.352 MB LDB: TIME 11473.2 LOAD: AVG 0.119678 MAX 0.167129 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.352 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11473.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11473.2 PRESSURE: 4377000 73.6821 141.241 -97.3869 141.241 82.6223 179.066 -97.3873 179.066 -60.0273 GPRESSURE: 4377000 82.9257 41.2721 -122.067 138.546 119.474 86.9128 -46.3831 168.183 -7.2017 PRESSAVG: 4377000 -13.3263 11.0121 -16.1432 11.012 39.6999 -29.886 -16.1432 -29.886 -17.905 GPRESSAVG: 4377000 -13.6838 10.7072 -16.3329 10.7201 39.7872 -29.7058 -16.3245 -29.7885 -17.7207 TIMING: 4377000 CPU: 11471.6, 0.00258571/step Wall: 11471.6, 0.00258571/step, 4.03873 hours remaining, 209.933594 MB of memory in use. ENERGY: 4377000 612.1784 1743.1159 1718.0880 111.5710 -212122.9886 18206.5616 0.0000 0.0000 34450.5758 -155280.8980 298.7733 -189731.4737 -155181.9103 299.4464 32.0924 65.0659 559290.5593 2.8229 2.7942 PRESSURE: 4378000 -18.7603 52.0763 145.744 52.0772 -98.9226 26.4833 145.743 26.483 33.8355 GPRESSURE: 4378000 37.2446 35.3071 35.9165 46.9502 -63.6379 -15.3227 181.949 121.112 41.2717 PRESSAVG: 4378000 -12.1334 3.51369 -0.411538 3.51373 7.99614 17.3104 -0.411532 17.3103 7.96975 GPRESSAVG: 4378000 -11.8298 3.64207 -0.355253 3.49402 7.81046 17.3787 -0.506458 16.5956 7.98219 TIMING: 4378000 CPU: 11474.2, 0.00256408/step Wall: 11474.2, 0.00256408/step, 4.00424 hours remaining, 210.074219 MB of memory in use. ENERGY: 4378000 630.8022 1789.6137 1695.6382 100.4610 -212381.3692 18191.2753 0.0000 0.0000 34824.9304 -155148.6486 302.0199 -189973.5789 -155056.0391 299.9228 -27.9491 4.9595 560867.1728 1.2775 1.3209 PRESSURE: 4379000 -331.865 44.9442 81.0885 44.9456 -276.98 -37.6609 81.0873 -37.6599 -59.2761 GPRESSURE: 4379000 -304.518 116.257 113.859 -55.9411 -227.937 -55.2944 69.797 -68.8836 -36.7667 PRESSAVG: 4379000 3.59405 -11.9507 -21.6488 -11.9507 -35.884 19.5286 -21.6489 19.5286 42.8299 GPRESSAVG: 4379000 3.64962 -11.9007 -21.9188 -11.7385 -35.6788 19.5344 -22.0117 19.6963 42.5841 TIMING: 4379000 CPU: 11476.7, 0.00256889/step Wall: 11476.7, 0.00256889/step, 4.01103 hours remaining, 210.074219 MB of memory in use. ENERGY: 4379000 629.7950 1760.3258 1706.7330 95.3898 -211860.8079 18048.3794 0.0000 0.0000 34587.5711 -155032.6139 299.9614 -189620.1850 -154943.4773 299.5243 -222.7072 -189.7405 564171.1931 3.5133 3.5183 PRESSURE: 4380000 -120.529 99.9817 137.59 99.9806 -210.063 136.356 137.589 136.354 103.863 GPRESSURE: 4380000 -115.343 86.7977 183.195 98.952 -151.735 95.3321 150.086 128.854 133.256 PRESSAVG: 4380000 -42.7369 -6.56153 0.396988 -6.56155 10.3594 12.5832 0.396991 12.5831 42.7556 GPRESSAVG: 4380000 -42.614 -7.17767 0.697016 -6.70547 10.1109 12.2813 0.936039 12.9893 42.8986 TIMING: 4380000 CPU: 11479.3, 0.00257116/step Wall: 11479.3, 0.00257116/step, 4.01387 hours remaining, 210.074219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4380000 630.3157 1803.5775 1726.4825 105.7174 -211500.5558 17841.7842 0.0000 0.0000 34400.9660 -154991.7125 298.3430 -189392.6785 -154905.8092 300.2227 -75.5767 -44.6073 561266.3816 3.4594 3.4652 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4380000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4380000 WRITING COORDINATES TO RESTART FILE AT STEP 4380000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4380000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 11483.6 LDB: ============== END OF LOAD BALANCING =============== 11483.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11483.6 LDB: ============= START OF LOAD BALANCING ============== 11483.8 LDB: Largest compute 5838 load 0.021618 is 18.1% of average load 0.119652 LDB: Average compute 0.001339 is 1.1% of average load 0.119652 LDB: TIME 11483.8 LOAD: AVG 0.119652 MAX 0.16674 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.566 MB LDB: TIME 11483.8 LOAD: AVG 0.119652 MAX 0.16674 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.566 MB LDB: TIME 11483.8 LOAD: AVG 0.119652 MAX 0.16674 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.566 MB LDB: ============== END OF LOAD BALANCING =============== 11483.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11483.9 PRESSURE: 4381000 -469.778 -94.5297 78.8132 -94.5287 -84.1951 -66.9067 78.8129 -66.9064 66.896 GPRESSURE: 4381000 -410.862 -43.545 61.5578 -52.6547 -37.9937 -41.2475 9.43654 -41.1185 82.4669 PRESSAVG: 4381000 -12.1214 -13.8815 5.56493 -13.8815 -18.4638 -9.65521 5.56494 -9.65518 36.9287 GPRESSAVG: 4381000 -11.8742 -13.8548 5.31206 -13.7952 -18.4707 -9.32551 4.92452 -9.72748 36.8654 TIMING: 4381000 CPU: 11482.2, 0.00293138/step Wall: 11482.2, 0.00293138/step, 4.5754 hours remaining, 207.351562 MB of memory in use. ENERGY: 4381000 666.6584 1808.9969 1731.3747 108.8937 -211581.1092 17985.9753 0.0000 0.0000 34637.6058 -154641.6043 300.3953 -189279.2102 -154545.9316 300.5932 -162.3589 -122.1296 562949.3271 2.1145 2.1735 PRESSURE: 4382000 -57.7444 -52.3189 -43.6959 -52.3198 -152.979 39.2222 -43.6949 39.2224 13.9569 GPRESSURE: 4382000 -28.3349 -76.4942 -28.3384 -3.82978 -108.531 -9.10902 -36.1358 74.2432 33.789 PRESSAVG: 4382000 11.1262 -0.511578 4.59127 -0.51155 -18.3434 5.97633 4.59128 5.97633 12.5047 GPRESSAVG: 4382000 10.7719 -0.252579 5.10925 -0.442209 -18.382 5.50578 4.35363 5.90175 12.653 TIMING: 4382000 CPU: 11484.8, 0.00257128/step Wall: 11484.8, 0.00257128/step, 4.01262 hours remaining, 207.351562 MB of memory in use. ENERGY: 4382000 606.3817 1796.3673 1719.3140 101.9624 -211591.3730 18026.6018 0.0000 0.0000 34783.3561 -154557.3897 301.6593 -189340.7458 -154460.0473 301.4495 -65.5889 -34.3590 562911.7177 1.7625 1.6810 PRESSURE: 4383000 -265.513 -121.664 139.005 -121.664 -393.713 78.5278 139.005 78.5273 -72.3316 GPRESSURE: 4383000 -259.201 -239.676 160.19 -111.654 -299.311 86.2527 53.8538 37.7902 -67.9096 PRESSAVG: 4383000 -31.7938 -24.329 -3.0987 -24.329 -18.7762 12.7935 -3.0987 12.7934 46.7217 GPRESSAVG: 4383000 -31.8628 -24.2104 -3.31736 -24.3797 -18.7386 13.052 -2.70471 12.5771 46.6975 TIMING: 4383000 CPU: 11487.4, 0.00256917/step Wall: 11487.4, 0.00256917/step, 4.00861 hours remaining, 207.351562 MB of memory in use. ENERGY: 4383000 626.0082 1815.8191 1698.4668 93.2082 -211958.6505 18000.2763 0.0000 0.0000 34665.3046 -155059.5674 300.6355 -189724.8719 -154970.4802 300.4783 -243.8524 -208.8072 564206.5700 -1.2828 -1.3013 PRESSURE: 4384000 -133.244 -50.6057 132.034 -50.6069 143.181 82.8703 132.035 82.8695 174.547 GPRESSURE: 4384000 -113.931 -56.0733 171.004 -20.9399 189.808 80.1779 60.0164 56.9708 207.562 PRESSAVG: 4384000 -30.3243 6.8326 16.5619 6.83258 7.92842 -0.22517 16.5619 -0.225169 37.295 GPRESSAVG: 4384000 -30.6 6.65457 16.5682 6.96254 8.05539 -0.0975631 16.3911 -0.288305 37.296 TIMING: 4384000 CPU: 11490, 0.00256474/step Wall: 11490, 0.00256474/step, 4.00099 hours remaining, 207.351562 MB of memory in use. ENERGY: 4384000 595.5117 1798.6459 1708.6471 109.0097 -212792.1019 18498.3202 0.0000 0.0000 34705.9323 -155376.0351 300.9878 -190081.9673 -155279.9053 299.4316 61.4947 94.4795 562415.8941 4.9664 4.9171 LDB: ============= START OF LOAD BALANCING ============== 11493.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 11493.9 LDB: =============== DONE WITH MIGRATION ================ 11493.9 LDB: ============= START OF LOAD BALANCING ============== 11494.1 LDB: Largest compute 5838 load 0.023655 is 19.8% of average load 0.119622 LDB: Average compute 0.001348 is 1.1% of average load 0.119622 LDB: TIME 11494.1 LOAD: AVG 0.119622 MAX 0.16468 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.27 MB LDB: TIME 11494.1 LOAD: AVG 0.119622 MAX 0.16468 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.473 MB LDB: TIME 11494.1 LOAD: AVG 0.119622 MAX 0.16468 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.473 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11494.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11494.1 PRESSURE: 4385000 49.0109 128.418 22.2532 128.418 -102.252 -54.2286 22.2532 -54.2293 -47.692 GPRESSURE: 4385000 63.5652 75.8536 -143.277 117.866 -46.67 -19.5362 127.453 -81.8303 2.16076 PRESSAVG: 4385000 10.8019 18.011 37.5819 18.011 -19.6708 -28.3354 37.5818 -28.3354 2.43133 GPRESSAVG: 4385000 11.014 18.2934 37.0541 17.7218 -19.9184 -28.367 37.7642 -28.3695 2.64996 TIMING: 4385000 CPU: 11492.5, 0.00258177/step Wall: 11492.5, 0.00258177/step, 4.02684 hours remaining, 209.160156 MB of memory in use. ENERGY: 4385000 603.0697 1824.3333 1717.1905 111.0491 -212436.1128 18441.6151 0.0000 0.0000 34702.2190 -155036.6361 300.9556 -189738.8551 -154951.8829 299.6444 -33.6442 6.3520 563574.4372 -2.1459 -2.0848 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4385000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4385000 WRITING COORDINATES TO RESTART FILE AT STEP 4385000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4385000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4386000 2.80686 -124.567 22.5285 -124.568 252.534 149.101 22.5284 149.1 -257.918 GPRESSURE: 4386000 25.3609 -72.4298 26.8348 -205.978 248.262 162.018 -24.0572 101.08 -201.216 PRESSAVG: 4386000 32.52 -17.6089 2.17581 -17.6089 -15.4623 3.17866 2.17582 3.17873 -10.7492 GPRESSAVG: 4386000 32.2896 -17.6577 2.60567 -17.6146 -15.4639 2.8863 1.88063 3.40301 -10.656 TIMING: 4386000 CPU: 11495.1, 0.00259012/step Wall: 11495.1, 0.00259012/step, 4.03915 hours remaining, 209.417969 MB of memory in use. ENERGY: 4386000 596.1917 1824.7582 1714.0819 101.0346 -212315.0651 18259.2864 0.0000 0.0000 34821.4403 -154998.2719 301.9896 -189819.7122 -154904.3092 300.4396 -0.8589 24.1359 561071.4233 2.1028 2.0566 PRESSURE: 4387000 21.9418 -148.436 -112.317 -148.437 210.871 -189.375 -112.317 -189.376 160.471 GPRESSURE: 4387000 95.517 -157.657 -83.3585 -103.473 216.438 -120.095 -26.8826 -191.688 185.882 PRESSAVG: 4387000 2.30027 -8.15979 4.22889 -8.15979 -21.605 16.7991 4.22891 16.7991 18.547 GPRESSAVG: 4387000 2.38782 -8.33891 4.30233 -7.94616 -21.505 17.1522 3.86812 16.9182 18.4931 TIMING: 4387000 CPU: 11497.7, 0.0025688/step Wall: 11497.7, 0.0025688/step, 4.00519 hours remaining, 209.417969 MB of memory in use. ENERGY: 4387000 607.1762 1791.9194 1710.1238 81.6219 -212215.1430 18317.4872 0.0000 0.0000 34632.4754 -155074.3392 300.3508 -189706.8146 -154985.9043 300.2317 131.0946 165.9459 559722.8786 -0.2526 -0.2080 PRESSURE: 4388000 -0.0450913 51.2645 -15.4227 51.2649 0.980726 103.193 -15.4231 103.192 53.801 GPRESSURE: 4388000 8.17728 3.05133 -95.2081 107.068 30.0028 64.9737 -32.3393 106.453 112.526 PRESSAVG: 4388000 11.3443 19.5819 -22.7013 19.5819 -5.92107 -8.82551 -22.7013 -8.82552 30.0704 GPRESSAVG: 4388000 11.3697 19.8491 -22.9088 19.7246 -5.67675 -8.91602 -22.3486 -8.84697 29.9294 TIMING: 4388000 CPU: 11500.3, 0.0025711/step Wall: 11500.3, 0.0025711/step, 4.00806 hours remaining, 209.417969 MB of memory in use. ENERGY: 4388000 634.9217 1763.6267 1686.3711 97.1476 -212452.8096 18324.5592 0.0000 0.0000 34830.1729 -155116.0104 302.0653 -189946.1834 -155022.0261 300.1729 18.2456 50.2352 561642.4391 11.8312 11.8741 LDB: ============= START OF LOAD BALANCING ============== 11504.2 LDB: ============== END OF LOAD BALANCING =============== 11504.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11504.2 LDB: ============= START OF LOAD BALANCING ============== 11504.4 LDB: Largest compute 5838 load 0.023436 is 19.6% of average load 0.119637 LDB: Average compute 0.001346 is 1.1% of average load 0.119637 LDB: TIME 11504.4 LOAD: AVG 0.119637 MAX 0.166479 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.824 MB LDB: TIME 11504.4 LOAD: AVG 0.119637 MAX 0.166479 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.891 MB LDB: TIME 11504.4 LOAD: AVG 0.119637 MAX 0.166479 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.891 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11504.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11504.5 PRESSURE: 4389000 181.915 60.5446 27.1379 60.5444 36.3886 -130.68 27.1371 -130.68 19.1783 GPRESSURE: 4389000 215.643 106.145 96.8192 -4.96787 45.1858 -76.2461 -1.1945 -185.266 64.6477 PRESSAVG: 4389000 25.0606 2.65408 -30.1615 2.65407 -5.6941 21.35 -30.1615 21.35 -12.9399 GPRESSAVG: 4389000 25.0507 2.39106 -30.0212 2.64981 -5.7446 21.8141 -30.3189 20.963 -12.7495 TIMING: 4389000 CPU: 11502.8, 0.00258627/step Wall: 11502.8, 0.00258627/step, 4.031 hours remaining, 210.574219 MB of memory in use. ENERGY: 4389000 590.6826 1859.6928 1679.1636 101.7449 -212765.6801 18524.3655 0.0000 0.0000 34545.4091 -155464.6216 299.5957 -190010.0307 -155379.0588 299.6399 79.1608 108.4922 561625.6658 2.1422 2.1856 PRESSURE: 4390000 -113.915 105.816 -141.867 105.816 124.841 -90.5891 -141.869 -90.5893 127.662 GPRESSURE: 4390000 -63.6173 98.0349 -126.084 140.303 157.455 -89.2634 -121.249 -79.0673 144.118 PRESSAVG: 4390000 -27.0905 -1.11554 -31.9923 -1.11555 3.72342 -10.4548 -31.9923 -10.4548 27.6121 GPRESSAVG: 4390000 -26.953 -1.0815 -31.6974 -1.49847 3.84642 -11.0914 -32.1847 -10.0263 27.3679 TIMING: 4390000 CPU: 11505.4, 0.00257318/step Wall: 11505.4, 0.00257318/step, 4.00987 hours remaining, 210.644531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4390000 592.6954 1764.6158 1703.2864 97.3106 -212444.3568 18351.8066 0.0000 0.0000 34577.4931 -155357.1489 299.8740 -189934.6420 -155270.2458 299.0303 46.1961 79.3185 560899.9852 1.4150 1.4204 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4390000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4390000 WRITING COORDINATES TO RESTART FILE AT STEP 4390000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4390000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4391000 -49.7001 -125.173 -61.7952 -125.174 -27.2238 50.7562 -61.7957 50.7575 -125.431 GPRESSURE: 4391000 -60.0628 -60.9322 -25.9185 -144.175 -2.51297 93.6465 -68.8981 -90.5584 -43.0476 PRESSAVG: 4391000 13.0635 -24.2253 -13.369 -24.2253 6.04452 -3.45844 -13.369 -3.45844 -11.679 GPRESSAVG: 4391000 13.0815 -24.2867 -13.5102 -23.485 5.77123 -2.71229 -13.2577 -3.96075 -11.3267 TIMING: 4391000 CPU: 11508.1, 0.00264402/step Wall: 11508.1, 0.00264402/step, 4.11953 hours remaining, 210.769531 MB of memory in use. ENERGY: 4391000 569.4357 1738.0021 1730.4437 94.6207 -212221.2443 18154.9182 0.0000 0.0000 34498.8932 -155434.9307 299.1923 -189933.8239 -155348.7674 299.2028 -67.4518 -35.2078 562707.4054 2.4763 2.5087 PRESSURE: 4392000 149.336 -62.267 93.6774 -62.2659 42.9946 139.179 93.6766 139.18 -3.76948 GPRESSURE: 4392000 200.183 -17.1597 121.501 -50.572 53.0516 177.438 138.909 20.9665 27.1145 PRESSAVG: 4392000 13.12 20.4042 14.49 20.4042 2.65952 -18.6037 14.49 -18.6037 -8.836 GPRESSAVG: 4392000 13.0625 20.2751 14.5948 20.0785 2.73023 -18.5697 13.9162 -17.9958 -9.17628 TIMING: 4392000 CPU: 11510.7, 0.00258746/step Wall: 11510.7, 0.00258746/step, 4.03069 hours remaining, 210.769531 MB of memory in use. ENERGY: 4392000 586.0183 1752.9826 1706.4842 100.9420 -212533.2031 18275.0670 0.0000 0.0000 34500.2088 -155611.5001 299.2037 -190111.7090 -155515.8875 299.2931 62.8536 93.4498 562058.1697 2.3145 2.2055 LDB: ============= START OF LOAD BALANCING ============== 11514.6 LDB: ============== END OF LOAD BALANCING =============== 11514.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11514.6 LDB: ============= START OF LOAD BALANCING ============== 11514.8 LDB: Largest compute 5838 load 0.023983 is 20.1% of average load 0.119580 LDB: Average compute 0.001345 is 1.1% of average load 0.119580 LDB: TIME 11514.8 LOAD: AVG 0.11958 MAX 0.166257 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.621 MB LDB: TIME 11514.8 LOAD: AVG 0.11958 MAX 0.166257 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.758 MB LDB: TIME 11514.8 LOAD: AVG 0.11958 MAX 0.166257 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.758 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11514.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11514.8 PRESSURE: 4393000 -127.664 -31.0343 -38.7705 -31.0347 -355.249 25.7281 -38.7696 25.729 3.29815 GPRESSURE: 4393000 -110.481 11.759 -30.2719 -24.4085 -346.281 73.7852 25.5574 64.9952 81.873 PRESSAVG: 4393000 34.3635 -20.2058 -23.8676 -20.2057 -48.3295 -3.47781 -23.8676 -3.47782 -3.92416 GPRESSAVG: 4393000 34.51 -19.9495 -23.6928 -20.131 -48.4918 -3.60555 -23.7357 -3.32235 -3.79893 TIMING: 4393000 CPU: 11513.2, 0.00258167/step Wall: 11513.2, 0.00258167/step, 4.02095 hours remaining, 209.921875 MB of memory in use. ENERGY: 4393000 617.3616 1766.0159 1723.8949 100.6072 -212327.3347 18106.6282 0.0000 0.0000 34509.9275 -155502.8994 299.2880 -190012.8269 -155407.0666 298.7378 -159.8714 -124.9633 562399.7940 -5.9634 -5.9269 PRESSURE: 4394000 10.2782 120.246 81.6693 120.245 0.495639 -110.388 81.6689 -110.388 -80.2458 GPRESSURE: 4394000 41.5731 141.136 -49.1797 165.131 -28.9718 -119.38 237.892 -155.816 -1.86323 PRESSAVG: 4394000 -17.2301 -7.18147 -10.991 -7.18147 -0.367565 28.0875 -10.991 28.0875 14.651 GPRESSAVG: 4394000 -17.2866 -7.33272 -11.2708 -7.35348 -0.360545 28.1682 -10.3721 27.5379 14.4973 TIMING: 4394000 CPU: 11515.8, 0.00257927/step Wall: 11515.8, 0.00257927/step, 4.01649 hours remaining, 209.957031 MB of memory in use. ENERGY: 4394000 603.6291 1772.9574 1723.8266 101.1138 -212085.9901 18067.9296 0.0000 0.0000 34799.0474 -155017.4863 301.7954 -189816.5337 -154925.5988 299.6320 -23.1573 3.5793 560547.7215 -0.9822 -1.0499 PRESSURE: 4395000 107.156 -170.449 51.0649 -170.448 18.1233 36.1203 51.0638 36.1207 -51.3614 GPRESSURE: 4395000 104.758 -190.203 5.8354 -134.915 70.5803 103.437 137.235 27.3862 -10.5286 PRESSAVG: 4395000 43.1586 -36.7476 -21.8483 -36.7476 -30.1482 -5.67925 -21.8483 -5.67926 -13.3426 GPRESSAVG: 4395000 43.2556 -36.283 -21.4538 -37.1478 -30.0925 -5.61344 -22.105 -5.34102 -13.1392 TIMING: 4395000 CPU: 11518.4, 0.00257788/step Wall: 11518.4, 0.00257788/step, 4.01362 hours remaining, 209.972656 MB of memory in use. ENERGY: 4395000 607.5250 1831.6897 1703.7761 102.1330 -212927.1844 18335.5558 0.0000 0.0000 34724.6843 -155621.8204 301.1505 -190346.5047 -155526.1602 299.1236 24.6392 54.9366 560731.9486 -0.1107 0.0080 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4395000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4395000 WRITING COORDINATES TO RESTART FILE AT STEP 4395000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4395000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4396000 47.9069 -142.926 1.16876 -142.927 239.515 -192.884 1.16983 -192.883 121.348 GPRESSURE: 4396000 70.5483 -192.228 60.2863 -156.318 286.078 -147.264 -57.553 -144.224 168.529 PRESSAVG: 4396000 18.7998 -37.5088 -7.4709 -37.5088 -36.4499 -1.51155 -7.47088 -1.51157 24.9229 GPRESSAVG: 4396000 18.6068 -37.7839 -6.99803 -37.7618 -36.2491 -1.21293 -7.86639 -1.79072 25.3101 TIMING: 4396000 CPU: 11521.1, 0.00270024/step Wall: 11521.1, 0.00270024/step, 4.20338 hours remaining, 210.097656 MB of memory in use. ENERGY: 4396000 601.1107 1798.9470 1721.4875 104.2380 -212516.5333 18499.1432 0.0000 0.0000 34398.7349 -155392.8720 298.3237 -189791.6068 -155300.2238 298.6069 136.2569 175.0519 561555.3934 2.4243 2.5560 LDB: ============= START OF LOAD BALANCING ============== 11525 LDB: ============== END OF LOAD BALANCING =============== 11525 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11525 LDB: ============= START OF LOAD BALANCING ============== 11525.3 LDB: Largest compute 5838 load 0.025296 is 21.2% of average load 0.119598 LDB: Average compute 0.001349 is 1.1% of average load 0.119598 LDB: TIME 11525.3 LOAD: AVG 0.119598 MAX 0.166989 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.539 MB LDB: TIME 11525.3 LOAD: AVG 0.119598 MAX 0.166989 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.539 MB LDB: TIME 11525.3 LOAD: AVG 0.119598 MAX 0.166989 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.539 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11525.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11525.3 PRESSURE: 4397000 44.3976 -30.2419 -36.2274 -30.2431 122.903 9.19275 -36.2281 9.19364 182.14 GPRESSURE: 4397000 108.397 31.1393 -62.883 -68.4631 162.49 57.6175 4.99353 17.0863 176.459 PRESSAVG: 4397000 -12.5192 4.12165 10.3855 4.12165 -2.04894 -27.3534 10.3855 -27.3534 -2.166 GPRESSAVG: 4397000 -12.4654 3.79995 10.0365 4.4503 -2.13924 -27.1687 10.6665 -27.5141 -2.16846 TIMING: 4397000 CPU: 11523.7, 0.00258457/step Wall: 11523.7, 0.00258457/step, 4.0226 hours remaining, 207.824219 MB of memory in use. ENERGY: 4397000 576.7821 1805.0783 1745.9629 101.5649 -212357.2491 18315.1387 0.0000 0.0000 34303.4762 -155509.2460 297.4975 -189812.7222 -155408.7580 298.6511 116.4804 149.1154 561550.1819 -5.5780 -5.5910 PRESSURE: 4398000 -61.9016 -156.547 -75.5192 -156.547 -85.752 108.233 -75.5196 108.234 -210.069 GPRESSURE: 4398000 -12.7579 -192.157 -34.3249 -70.1034 -75.7439 114.084 -144.177 73.7833 -161.597 PRESSAVG: 4398000 1.74237 24.4209 -7.98186 24.4209 5.00837 18.9647 -7.98188 18.9647 3.94186 GPRESSAVG: 4398000 1.56425 24.1861 -8.1718 24.4042 5.15669 18.5372 -7.93823 19.4575 3.9322 TIMING: 4398000 CPU: 11526.3, 0.00257504/step Wall: 11526.3, 0.00257504/step, 4.00704 hours remaining, 208.027344 MB of memory in use. ENERGY: 4398000 582.2932 1818.7142 1740.5615 106.4531 -211989.8163 18076.3824 0.0000 0.0000 34467.2219 -155198.1899 298.9176 -189665.4119 -155099.5400 299.4425 -119.2408 -83.3662 562874.0614 3.5642 3.5510 PRESSURE: 4399000 -169.092 58.3054 -10.0457 58.305 -134.504 61.153 -10.0455 61.1516 -116.818 GPRESSURE: 4399000 -158.006 10.3636 3.91488 30.7849 -50.5917 112.088 -130.227 122.378 -111.421 PRESSAVG: 4399000 12.8394 44.1433 -28.3129 44.1433 -6.06963 6.71992 -28.3129 6.71995 2.55842 GPRESSAVG: 4399000 12.9376 44.3532 -28.9049 44.5441 -6.12451 6.72335 -27.9112 6.45165 2.52277 TIMING: 4399000 CPU: 11528.8, 0.00256675/step Wall: 11528.8, 0.00256675/step, 3.99343 hours remaining, 208.027344 MB of memory in use. ENERGY: 4399000 607.4665 1753.4813 1722.5209 99.1424 -212206.0987 18080.2540 0.0000 0.0000 34524.1843 -155419.0492 299.4116 -189943.2335 -155332.7418 299.4198 -140.1379 -106.6728 561636.5026 3.1094 3.1119 PRESSURE: 4400000 169.922 -49.7366 105.488 -49.7383 37.7489 -134.069 105.489 -134.069 -102.185 GPRESSURE: 4400000 191.748 -25.9305 83.7852 -65.9576 97.4978 -177.974 138.845 -80.004 -76.9697 PRESSAVG: 4400000 -12.9891 -12.3716 5.99656 -12.3716 31.4517 19.4333 5.99657 19.4333 -25.2419 GPRESSAVG: 4400000 -13.0471 -11.9072 6.39956 -12.8064 31.3353 19.6245 5.43149 19.6005 -25.24 TIMING: 4400000 CPU: 11531.4, 0.00257101/step Wall: 11531.4, 0.00257101/step, 3.99935 hours remaining, 208.027344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4400000 612.8756 1740.0210 1712.4106 92.1345 -212417.2043 18454.3837 0.0000 0.0000 34434.7834 -155370.5953 298.6363 -189805.3787 -155275.6187 299.3929 35.1622 70.7588 561046.1037 -2.2598 -2.3173 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4400000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4400000 WRITING COORDINATES TO RESTART FILE AT STEP 4400000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4400000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 11535.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 11535.4 LDB: =============== DONE WITH MIGRATION ================ 11535.4 LDB: ============= START OF LOAD BALANCING ============== 11535.7 LDB: Largest compute 5838 load 0.023843 is 19.9% of average load 0.119559 LDB: Average compute 0.001348 is 1.1% of average load 0.119559 LDB: TIME 11535.7 LOAD: AVG 0.119559 MAX 0.168352 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.133 MB LDB: TIME 11535.7 LOAD: AVG 0.119559 MAX 0.168352 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.34 MB LDB: TIME 11535.7 LOAD: AVG 0.119559 MAX 0.168352 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.34 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11535.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11535.7 PRESSURE: 4401000 -177.738 -79.4833 -101.136 -79.4823 -31.5217 223.196 -101.136 223.195 -254.185 GPRESSURE: 4401000 -94.3637 -81.8446 -53.9136 -124.47 -27.1386 175.307 -122.528 279.712 -237.669 PRESSAVG: 4401000 -24.695 46.5986 -15.0062 46.5985 30.6254 3.14665 -15.0063 3.14671 -7.21928 GPRESSAVG: 4401000 -24.5532 45.8152 -15.0932 47.2408 30.7162 2.92162 -15.0319 3.41536 -7.48093 TIMING: 4401000 CPU: 11534.1, 0.00269844/step Wall: 11534.1, 0.00269844/step, 4.19682 hours remaining, 209.105469 MB of memory in use. ENERGY: 4401000 600.8964 1740.8884 1711.4733 102.8041 -212098.7381 17998.7409 0.0000 0.0000 34505.7582 -155438.1767 299.2518 -189943.9350 -155342.6934 298.9473 -154.4818 -119.7237 562714.3918 -0.4296 -0.4393 PRESSURE: 4402000 156.48 5.64569 -22.1857 5.64607 -21.757 5.73021 -22.185 5.73082 2.66359 GPRESSURE: 4402000 206.569 -8.82972 -32.0339 44.9291 32.3365 -20.1027 -23.1643 -64.3461 19.4053 PRESSAVG: 4402000 -4.45809 5.78438 -8.4122 5.78437 -12.6727 14.6496 -8.41222 14.6496 11.566 GPRESSAVG: 4402000 -4.46627 6.29968 -8.03549 5.43518 -12.7071 14.6173 -7.95026 14.5888 11.671 TIMING: 4402000 CPU: 11536.6, 0.00255971/step Wall: 11536.6, 0.00255971/step, 3.98035 hours remaining, 209.175781 MB of memory in use. ENERGY: 4402000 600.6989 1816.8235 1718.3495 93.6439 -212669.7404 18208.1214 0.0000 0.0000 34519.3963 -155712.7068 299.3701 -190232.1031 -155622.6313 298.7728 45.7955 86.1037 559443.1523 -1.8549 -1.8341 PRESSURE: 4403000 -119.541 -57.0725 120.389 -57.0719 -9.81376 -158.057 120.389 -158.056 222.155 GPRESSURE: 4403000 -47.6666 -29.8798 95.7419 -113.157 23.0224 -132.529 93.8926 -205.777 227.269 PRESSAVG: 4403000 -2.70892 -11.5946 -11.9392 -11.5947 -15.9601 -9.06175 -11.9392 -9.06172 14.1438 GPRESSAVG: 4403000 -2.63795 -11.7502 -12.1332 -11.5575 -15.5538 -8.42271 -12.4744 -9.58895 13.8847 TIMING: 4403000 CPU: 11539.2, 0.00257592/step Wall: 11539.2, 0.00257592/step, 4.00484 hours remaining, 209.175781 MB of memory in use. ENERGY: 4403000 597.6961 1820.6426 1696.6924 94.3440 -212702.5523 18436.6862 0.0000 0.0000 34600.2448 -155456.2461 300.0713 -190056.4909 -155367.6221 298.6425 30.9335 67.5415 561731.3440 -1.5084 -1.4357 PRESSURE: 4404000 185.664 -195.113 23.7291 -195.113 -91.75 249.5 23.7301 249.5 248.438 GPRESSURE: 4404000 177.848 -195.054 61.4603 -274.093 33.2059 238.313 -52.0761 189.704 213.41 PRESSAVG: 4404000 9.26045 -21.0372 -43.3668 -21.0373 16.7198 -24.5037 -43.3668 -24.5038 -27.5925 GPRESSAVG: 4404000 9.19327 -20.7064 -43.4799 -21.315 16.9617 -24.8039 -43.043 -24.3908 -27.5676 TIMING: 4404000 CPU: 11541.8, 0.00257159/step Wall: 11541.8, 0.00257159/step, 3.9974 hours remaining, 209.175781 MB of memory in use. ENERGY: 4404000 595.1050 1812.9275 1719.9208 88.9653 -212778.3897 18443.1425 0.0000 0.0000 34307.8843 -155810.4442 297.5358 -190118.3285 -155715.7185 297.9930 114.1174 141.4879 559681.4613 -0.5374 -0.4709 LDB: ============= START OF LOAD BALANCING ============== 11545.7 LDB: ============== END OF LOAD BALANCING =============== 11545.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11545.7 LDB: ============= START OF LOAD BALANCING ============== 11546 LDB: Largest compute 5838 load 0.023142 is 19.4% of average load 0.119541 LDB: Average compute 0.001347 is 1.1% of average load 0.119541 LDB: TIME 11546 LOAD: AVG 0.119541 MAX 0.16697 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.262 MB LDB: TIME 11546 LOAD: AVG 0.119541 MAX 0.16697 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.266 MB LDB: TIME 11546 LOAD: AVG 0.119541 MAX 0.16697 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.266 MB LDB: ============== END OF LOAD BALANCING =============== 11546 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11546 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4405000 WRITING COORDINATES TO RESTART FILE AT STEP 4405000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4405000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4405000 -43.6087 -128.52 116.696 -128.521 -0.623253 -178.539 116.696 -178.539 72.3631 GPRESSURE: 4405000 -49.184 -83.1878 37.0075 -122.922 6.86695 -233.395 122.516 -119.934 170.377 PRESSAVG: 4405000 -19.5928 -29.4415 -1.18722 -29.4415 26.0189 9.74236 -1.18722 9.74233 -16.1121 GPRESSAVG: 4405000 -19.7205 -29.5233 -1.03746 -29.4279 25.3637 9.78966 -1.38564 9.69362 -15.5647 TIMING: 4405000 CPU: 11544.4, 0.00265104/step Wall: 11544.4, 0.00265104/step, 4.12016 hours remaining, 208.097656 MB of memory in use. ENERGY: 4405000 565.9505 1700.6446 1720.9076 101.4641 -212437.8070 18357.3914 0.0000 0.0000 34327.0867 -155664.3621 297.7023 -189991.4487 -155567.2253 297.6328 9.3770 42.6867 563805.6498 -3.2287 -3.3072 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4405000 PRESSURE: 4406000 279.351 44.5579 98.6556 44.5571 -63.5484 42.6613 98.6558 42.6617 89.2662 GPRESSURE: 4406000 321.376 56.2894 -8.18162 25.7983 -5.1216 115.853 64.9284 38.1486 112.783 PRESSAVG: 4406000 -22.5665 5.07849 14.6286 5.07851 31.4689 8.99109 14.6285 8.99107 -17.5915 GPRESSAVG: 4406000 -22.698 5.06855 14.2116 5.27379 31.86 9.26309 14.8298 8.82554 -17.9711 TIMING: 4406000 CPU: 11547, 0.00257781/step Wall: 11547, 0.00257781/step, 4.00563 hours remaining, 208.097656 MB of memory in use. ENERGY: 4406000 591.5081 1748.9573 1719.0667 110.4543 -212453.9197 18440.2791 0.0000 0.0000 34519.8120 -155323.8421 299.3737 -189843.6542 -155228.7061 298.9400 101.6897 143.0123 561309.9368 -2.8964 -2.9363 PRESSURE: 4407000 160.621 -78.4624 30.9353 -78.463 -184.717 -208.807 30.9346 -208.808 -267.372 GPRESSURE: 4407000 172.791 -45.4511 54.5493 -151.859 -163.675 -184.27 -65.9135 -248.85 -213.326 PRESSAVG: 4407000 -21.3217 6.12115 10.7863 6.1212 3.50876 20.7191 10.7863 20.719 23.4327 GPRESSAVG: 4407000 -21.3499 6.26595 10.7685 5.58594 3.45735 20.2147 10.5253 20.7394 23.2508 TIMING: 4407000 CPU: 11549.6, 0.00256718/step Wall: 11549.6, 0.00256718/step, 3.9884 hours remaining, 208.097656 MB of memory in use. ENERGY: 4407000 558.7518 1758.3651 1735.6555 103.2706 -212332.4914 18084.7464 0.0000 0.0000 34447.8269 -155643.8751 298.7494 -190091.7020 -155560.7247 298.9825 -97.1559 -68.0702 562183.8376 1.8733 1.7861 PRESSURE: 4408000 -500.16 65.9003 158.578 65.9009 65.0396 -23.6219 158.579 -23.6219 -30.1147 GPRESSURE: 4408000 -375.165 125.339 112.559 -37.259 55.9886 6.32155 161.391 -163.661 -46.5769 PRESSAVG: 4408000 -8.83623 5.01284 24.1314 5.01284 21.6453 0.790054 24.1314 0.79004 14.7585 GPRESSAVG: 4408000 -8.92909 5.5885 23.8741 5.11843 21.5048 1.49045 24.5889 0.769226 14.9987 TIMING: 4408000 CPU: 11552.2, 0.00256722/step Wall: 11552.2, 0.00256722/step, 3.98776 hours remaining, 208.097656 MB of memory in use. ENERGY: 4408000 603.7517 1834.8490 1738.3897 97.1054 -212286.2747 18159.0796 0.0000 0.0000 34600.9104 -155252.1889 300.0770 -189853.0993 -155156.1634 298.5894 -155.0782 -121.9178 561888.7753 9.1892 9.1915 LDB: ============= START OF LOAD BALANCING ============== 11556.1 LDB: ============== END OF LOAD BALANCING =============== 11556.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11556.1 LDB: ============= START OF LOAD BALANCING ============== 11556.3 LDB: Largest compute 5838 load 0.025022 is 20.9% of average load 0.119628 LDB: Average compute 0.001346 is 1.1% of average load 0.119628 LDB: TIME 11556.3 LOAD: AVG 0.119628 MAX 0.166749 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.695 MB LDB: TIME 11556.3 LOAD: AVG 0.119628 MAX 0.166749 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.695 MB LDB: TIME 11556.3 LOAD: AVG 0.119628 MAX 0.166749 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.695 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11556.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11556.3 PRESSURE: 4409000 -57.2587 -19.0233 -3.60074 -19.0228 -89.4964 48.8727 -3.60044 48.8729 127.782 GPRESSURE: 4409000 -55.8274 -85.3767 19.3978 18.5267 -95.748 89.3387 -60.1488 38.2538 220.688 PRESSAVG: 4409000 6.30907 39.8887 -17.3843 39.8887 16.5945 7.22886 -17.3843 7.22886 -14.3581 GPRESSAVG: 4409000 6.34289 39.2813 -16.999 40.2256 16.8558 6.66438 -17.8341 7.42311 -14.2626 TIMING: 4409000 CPU: 11554.7, 0.00257739/step Wall: 11554.7, 0.00257739/step, 4.00282 hours remaining, 207.554688 MB of memory in use. ENERGY: 4409000 590.9997 1744.5601 1735.2376 108.6835 -212241.8702 18275.9101 0.0000 0.0000 34401.5028 -155384.9763 298.3477 -189786.4791 -155289.7795 299.1440 -6.3243 23.0375 562915.4805 2.8485 2.9787 PRESSURE: 4410000 63.1766 -39.4778 -248.006 -39.479 -23.0558 -43.7585 -248.005 -43.7593 219.496 GPRESSURE: 4410000 83.5885 20.3133 -190.378 -91.9331 54.9678 -40.6043 -141.987 -133.861 233.157 PRESSAVG: 4410000 37.3451 2.58389 -12.7839 2.58387 -14.3316 -23.8365 -12.7839 -23.8366 2.38649 GPRESSAVG: 4410000 37.3332 2.5756 -12.7877 2.64203 -14.5434 -23.6123 -12.6478 -24.1923 2.3939 TIMING: 4410000 CPU: 11557.3, 0.00256578/step Wall: 11557.3, 0.00256578/step, 3.98408 hours remaining, 207.757812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4410000 571.9354 1769.9893 1722.0948 104.2906 -212764.3625 18522.0067 0.0000 0.0000 34448.1518 -155625.8938 298.7522 -190074.0457 -155528.8824 298.3126 86.5391 123.9045 563436.5312 8.4667 8.3945 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4410000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4410000 WRITING COORDINATES TO RESTART FILE AT STEP 4410000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4410000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4411000 5.39596 -101.451 -10.4969 -101.45 17.9794 15.6451 -10.4978 15.645 -194.58 GPRESSURE: 4411000 55.4355 -116.227 1.85088 -76.1774 59.2188 -65.1074 -73.3237 71.7887 -185.077 PRESSAVG: 4411000 -9.24157 25.5109 -0.717269 25.5109 35.2708 -18.722 -0.717251 -18.722 -13.3379 GPRESSAVG: 4411000 -9.22437 25.4885 -1.19136 25.1911 35.3368 -18.958 -0.42603 -18.4377 -13.513 TIMING: 4411000 CPU: 11559.9, 0.00262872/step Wall: 11559.9, 0.00262872/step, 4.08108 hours remaining, 207.882812 MB of memory in use. ENERGY: 4411000 578.7287 1727.7285 1728.9956 92.5907 -212320.2478 18270.1321 0.0000 0.0000 34395.1703 -155526.9019 298.2928 -189922.0722 -155431.7151 298.3600 -57.0683 -23.4742 561916.7980 4.2304 4.1998 PRESSURE: 4412000 13.4289 -90.729 141 -90.7291 -227.121 47.8036 141 47.804 -41.6981 GPRESSURE: 4412000 89.5418 -177.635 118.37 -40.5224 -197.922 3.88926 75.7143 70.3959 -47.6369 PRESSAVG: 4412000 11.9373 -9.88225 19.3846 -9.88223 4.87055 -13.3643 19.3846 -13.3644 -27.7223 GPRESSAVG: 4412000 12.3711 -10.1279 19.804 -9.19795 4.63485 -13.6663 19.3581 -12.963 -27.7823 TIMING: 4412000 CPU: 11562.5, 0.00256808/step Wall: 11562.5, 0.00256808/step, 3.98623 hours remaining, 207.882812 MB of memory in use. ENERGY: 4412000 597.6455 1730.5917 1741.0385 103.8874 -212530.8337 18349.8968 0.0000 0.0000 34518.2413 -155489.5324 299.3601 -190007.7737 -155391.8022 298.9649 -85.1301 -52.0058 562193.1172 -3.6382 -3.5921 LDB: ============= START OF LOAD BALANCING ============== 11566.4 LDB: ============== END OF LOAD BALANCING =============== 11566.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11566.4 LDB: ============= START OF LOAD BALANCING ============== 11566.7 LDB: Largest compute 5838 load 0.025041 is 20.9% of average load 0.119636 LDB: Average compute 0.001344 is 1.1% of average load 0.119636 LDB: TIME 11566.7 LOAD: AVG 0.119636 MAX 0.169532 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.301 MB LDB: TIME 11566.7 LOAD: AVG 0.119636 MAX 0.169532 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.305 MB LDB: TIME 11566.7 LOAD: AVG 0.119636 MAX 0.169532 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.305 MB LDB: ============== END OF LOAD BALANCING =============== 11566.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11566.7 PRESSURE: 4413000 -175.57 -90.4952 34.5325 -90.4959 67.5249 -237.329 34.5319 -237.329 -1.541 GPRESSURE: 4413000 -108.148 -93.5148 71.8458 -145.457 51.3129 -176.312 39.1662 -248.462 45.9956 PRESSAVG: 4413000 2.82847 -31.2782 -0.0107829 -31.2783 -13.8244 -14.3444 -0.0107756 -14.3444 20.8526 GPRESSAVG: 4413000 2.77366 -31.1873 0.0885263 -31.546 -13.7882 -13.4554 -0.267148 -15.0202 21.0793 TIMING: 4413000 CPU: 11565.1, 0.00258517/step Wall: 11565.1, 0.00258517/step, 4.01204 hours remaining, 209.097656 MB of memory in use. ENERGY: 4413000 644.3218 1706.3788 1737.0223 98.4806 -212079.7348 18048.7281 0.0000 0.0000 34399.0002 -155445.8030 298.3260 -189844.8032 -155353.6493 298.8468 -36.5289 -3.6130 561730.4529 3.2855 3.3549 PRESSURE: 4414000 -82.1701 162.211 115.364 162.211 -163.85 -37.4933 115.364 -37.4925 -108.26 GPRESSURE: 4414000 -77.7076 160.763 103.777 4.01723 -158.233 -175.165 199.098 -29.5082 2.28434 PRESSAVG: 4414000 -7.88296 -21.065 -14.8938 -21.0651 -3.76293 -14.8471 -14.8938 -14.8471 -4.76522 GPRESSAVG: 4414000 -7.77873 -20.6158 -14.8331 -21.3147 -3.74283 -15.1647 -14.5039 -14.3351 -4.78733 TIMING: 4414000 CPU: 11567.7, 0.00256827/step Wall: 11567.7, 0.00256827/step, 3.98511 hours remaining, 209.164062 MB of memory in use. ENERGY: 4414000 636.0466 1780.7984 1748.1183 98.6915 -212320.5676 18213.2505 0.0000 0.0000 34514.8498 -155328.8125 299.3307 -189843.6623 -155232.9082 299.4024 -118.0934 -77.8855 562347.4733 -5.4704 -5.4363 PRESSURE: 4415000 -191.779 -26.2517 -78.7948 -26.2546 -25.308 88.7629 -78.7944 88.7643 -23.6112 GPRESSURE: 4415000 -164.349 38.7935 -78.6302 -79.3365 41.1066 75.556 -121.013 66.949 -20.014 PRESSAVG: 4415000 17.0348 -0.180251 11.7232 -0.180237 -2.41438 -5.29943 11.7232 -5.29941 6.51565 GPRESSAVG: 4415000 16.8932 -0.346773 11.9509 -0.291316 -2.41047 -5.70826 11.3351 -5.13554 6.48488 TIMING: 4415000 CPU: 11570.2, 0.00257396/step Wall: 11570.2, 0.00257396/step, 3.99322 hours remaining, 209.164062 MB of memory in use. ENERGY: 4415000 622.1310 1779.7168 1749.8023 112.7786 -212379.9709 18299.3410 0.0000 0.0000 34658.3401 -155157.8611 300.5751 -189816.2012 -155069.8061 299.4372 -80.2328 -47.7522 563019.3249 7.0454 6.9892 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4415000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4415000 WRITING COORDINATES TO RESTART FILE AT STEP 4415000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4415000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4416000 176.467 62.6356 155.432 62.6362 -284.008 -29.5876 155.432 -29.5877 36.1751 GPRESSURE: 4416000 191.787 70.2821 44.5291 22.8214 -193.692 -31.2143 156.975 -56.7007 39.6343 PRESSAVG: 4416000 -4.80416 -7.72848 4.08923 -7.72845 -0.854011 15.6862 4.08926 15.6862 3.09035 GPRESSAVG: 4416000 -4.81381 -7.55555 3.90572 -7.56638 -0.793757 15.6731 4.33232 15.4533 3.03974 TIMING: 4416000 CPU: 11572.8, 0.00259456/step Wall: 11572.8, 0.00259456/step, 4.02445 hours remaining, 209.289062 MB of memory in use. ENERGY: 4416000 625.9779 1795.0585 1707.8231 90.9697 -211801.4325 18232.7759 0.0000 0.0000 34572.6082 -154776.2191 299.8316 -189348.8273 -154678.2296 300.2994 -23.7884 12.5761 561924.7267 -0.8559 -0.8559 LDB: ============= START OF LOAD BALANCING ============== 11576.7 LDB: ============== END OF LOAD BALANCING =============== 11576.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11576.7 LDB: ============= START OF LOAD BALANCING ============== 11577 LDB: Largest compute 5838 load 0.023822 is 19.9% of average load 0.119624 LDB: Average compute 0.001345 is 1.1% of average load 0.119624 LDB: TIME 11577 LOAD: AVG 0.119624 MAX 0.16814 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.922 MB LDB: TIME 11577 LOAD: AVG 0.119624 MAX 0.16814 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.125 MB LDB: TIME 11577 LOAD: AVG 0.119624 MAX 0.16814 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.125 MB LDB: ============== END OF LOAD BALANCING =============== 11577 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11577 PRESSURE: 4417000 -84.1081 161.72 10.1787 161.722 -327.297 88.8655 10.1774 88.8658 6.46685 GPRESSURE: 4417000 -103.869 154.042 31.2376 200.166 -255.38 7.90095 -35.402 111.079 57.3269 PRESSAVG: 4417000 41.7724 8.04847 5.87281 8.04851 -8.01823 -10.1667 5.87286 -10.1667 -34.1352 GPRESSAVG: 4417000 41.9332 8.08314 5.61216 7.81599 -8.18548 -10.3057 5.60696 -10.0165 -34.0761 TIMING: 4417000 CPU: 11575.4, 0.00258174/step Wall: 11575.4, 0.00258174/step, 4.00385 hours remaining, 206.851562 MB of memory in use. ENERGY: 4417000 599.6692 1759.7119 1708.0995 107.4963 -211576.3211 17808.5241 0.0000 0.0000 34518.3754 -155074.4447 299.3613 -189592.8201 -154977.6613 300.5640 -134.9795 -100.6406 560310.9583 -0.1270 -0.1095 PRESSURE: 4418000 -105.502 118.242 111.719 118.24 -209.624 -10.0313 111.719 -10.0304 77.2703 GPRESSURE: 4418000 -79.7558 129.426 132.86 130.68 -208.063 -50.9808 71.1667 1.64628 140.562 PRESSAVG: 4418000 3.51819 36.2885 18.575 36.2885 16.6146 25.6246 18.575 25.6246 14.1032 GPRESSAVG: 4418000 3.26351 36.2221 18.191 36.3344 16.5658 25.5667 18.9823 25.6155 14.3626 TIMING: 4418000 CPU: 11578, 0.00257383/step Wall: 11578, 0.00257383/step, 3.99087 hours remaining, 207.054688 MB of memory in use. ENERGY: 4418000 586.0103 1773.2241 1706.1960 99.3794 -212428.2989 18174.9488 0.0000 0.0000 34584.2783 -155504.2620 299.9328 -190088.5403 -155417.8900 299.4877 -79.2853 -49.0855 561726.2013 11.4120 11.3973 PRESSURE: 4419000 30.4572 -6.2286 -63.9773 -6.22814 -144.026 -115.813 -63.9772 -115.814 246.782 GPRESSURE: 4419000 87.05 -121.054 -17.134 -3.58123 -54.6476 -74.2275 -76.2252 -137.603 215.014 PRESSAVG: 4419000 -22.5014 0.744724 30.5014 0.74474 36.0941 17.5774 30.5013 17.5774 0.974918 GPRESSAVG: 4419000 -22.3414 0.636267 30.4032 1.08859 36.1271 17.7218 30.2988 17.3988 0.86411 TIMING: 4419000 CPU: 11580.5, 0.00256492/step Wall: 11580.5, 0.00256492/step, 3.97633 hours remaining, 207.054688 MB of memory in use. ENERGY: 4419000 566.6798 1773.1998 1719.6081 97.2948 -212554.9831 18383.2852 0.0000 0.0000 34711.9036 -155303.0119 301.0396 -190014.9154 -155211.6222 299.1136 44.4041 82.4723 561831.5950 4.8559 4.8833 PRESSURE: 4420000 -167.56 71.0562 16.5905 71.0548 -119.667 146.149 16.59 146.149 -30.7685 GPRESSURE: 4420000 -147.42 42.2477 92.4112 60.438 -32.2992 141.524 -75.4285 139.166 -38.2544 PRESSAVG: 4420000 -33.0636 -9.83191 14.0768 -9.83196 -6.62254 32.9315 14.0768 32.9315 17.0756 GPRESSAVG: 4420000 -33.0451 -9.74269 14.9622 -9.93445 -6.68368 32.8048 13.5691 33.3548 17.1606 TIMING: 4420000 CPU: 11583.1, 0.0025698/step Wall: 11583.1, 0.0025698/step, 3.98319 hours remaining, 207.054688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4420000 579.0135 1723.4318 1718.8548 96.9690 -212093.3228 18083.8659 0.0000 0.0000 34463.0933 -155428.0946 298.8818 -189891.1878 -155334.7527 299.6727 -105.9985 -72.6579 564343.9690 -7.5368 -7.5227 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4420000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4420000 WRITING COORDINATES TO RESTART FILE AT STEP 4420000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4420000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 11587.1 LDB: ============== END OF LOAD BALANCING =============== 11587.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11587.1 LDB: ============= START OF LOAD BALANCING ============== 11587.4 LDB: Largest compute 5838 load 0.023054 is 19.3% of average load 0.119653 LDB: Average compute 0.001343 is 1.1% of average load 0.119653 LDB: TIME 11587.4 LOAD: AVG 0.119653 MAX 0.169007 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.133 MB LDB: TIME 11587.4 LOAD: AVG 0.119653 MAX 0.169007 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.133 MB LDB: TIME 11587.4 LOAD: AVG 0.119653 MAX 0.169007 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.133 MB LDB: ============== END OF LOAD BALANCING =============== 11587.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11587.4 PRESSURE: 4421000 82.083 174.1 -11.3458 174.1 143.685 -19.9659 -11.3451 -19.9661 73.1576 GPRESSURE: 4421000 74.5126 218.656 -21.711 169.387 194.389 -85.2015 23.5437 -35.9331 122.781 PRESSAVG: 4421000 -12.3866 40.2817 5.31486 40.2817 24.0532 1.95883 5.31487 1.95887 -6.66495 GPRESSAVG: 4421000 -12.5503 40.558 5.38551 39.9248 23.9673 2.12552 5.70962 2.15534 -6.4875 TIMING: 4421000 CPU: 11585.8, 0.00264897/step Wall: 11585.8, 0.00264897/step, 4.10517 hours remaining, 207.769531 MB of memory in use. ENERGY: 4421000 599.4264 1835.9237 1760.8606 96.9124 -212315.4641 18355.8397 0.0000 0.0000 34535.1736 -155131.3276 299.5069 -189666.5012 -155041.0479 299.1917 99.6417 130.5608 562428.1844 1.6672 1.6431 PRESSURE: 4422000 -58.7916 156.187 36.7971 156.187 -1.29352 63.0695 36.7966 63.0715 254.546 GPRESSURE: 4422000 -4.04815 80.5384 65.5052 183.327 55.6377 8.07739 -17.035 36.4553 250.435 PRESSAVG: 4422000 -14.337 36.0651 -7.29109 36.0651 -6.64769 16.3145 -7.29111 16.3145 22.5089 GPRESSAVG: 4422000 -14.0167 35.621 -7.22746 36.5218 -6.4124 16.6379 -7.57404 15.9753 22.237 TIMING: 4422000 CPU: 11588.3, 0.00256417/step Wall: 11588.3, 0.00256417/step, 3.97303 hours remaining, 207.972656 MB of memory in use. ENERGY: 4422000 591.0449 1800.3411 1707.1431 102.3003 -212229.3244 18204.5491 0.0000 0.0000 34396.9941 -155426.9518 298.3086 -189823.9458 -155332.9335 299.8052 64.8202 100.6747 561811.7444 0.5081 0.6027 PRESSURE: 4423000 -48.3526 -177.727 26.3729 -177.727 -238.685 59.6407 26.3735 59.6402 -159.86 GPRESSURE: 4423000 -3.1952 -215.329 51.9718 -184.554 -215.566 61.9041 -67.8866 -8.09624 -130.084 PRESSAVG: 4423000 12.5666 -8.94492 14.935 -8.94492 -6.91936 2.90083 14.935 2.90078 -3.48095 GPRESSAVG: 4423000 12.3937 -8.19406 14.394 -9.36365 -6.88459 2.92969 15.4886 2.61918 -3.25677 TIMING: 4423000 CPU: 11590.9, 0.00256563/step Wall: 11590.9, 0.00256563/step, 3.97459 hours remaining, 207.972656 MB of memory in use. ENERGY: 4423000 583.6549 1792.9321 1704.1803 98.0272 -212350.6083 18099.2665 0.0000 0.0000 34707.6824 -155364.8649 301.0030 -190072.5473 -155269.4630 299.3873 -148.9660 -116.2820 561762.5284 0.7221 0.7508 PRESSURE: 4424000 184.609 1.99202 -109.265 1.9933 -10.5636 172.243 -109.266 172.242 77.8252 GPRESSURE: 4424000 216.308 -64.0661 -93.6412 33.1072 1.23199 150.279 9.37695 233.064 141.17 PRESSAVG: 4424000 7.93971 -25.4148 -7.72591 -25.4148 5.08178 9.58171 -7.72594 9.58174 -16.8795 GPRESSAVG: 4424000 7.74162 -25.5613 -8.08742 -25.6869 5.1129 9.37359 -8.08366 10.2623 -16.8454 TIMING: 4424000 CPU: 11593.5, 0.00257685/step Wall: 11593.5, 0.00257685/step, 3.99126 hours remaining, 207.972656 MB of memory in use. ENERGY: 4424000 567.9162 1800.9575 1737.1989 99.0810 -212659.3312 18299.6769 0.0000 0.0000 34452.9454 -155701.5554 298.7938 -190154.5008 -155602.0038 298.6597 83.9570 119.5700 560784.8801 -1.2860 -1.3303 LDB: ============= START OF LOAD BALANCING ============== 11597.4 LDB: ============== END OF LOAD BALANCING =============== 11597.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11597.4 LDB: ============= START OF LOAD BALANCING ============== 11597.7 LDB: Largest compute 5838 load 0.024054 is 20.1% of average load 0.119682 LDB: Average compute 0.001340 is 1.1% of average load 0.119682 LDB: TIME 11597.7 LOAD: AVG 0.119682 MAX 0.171787 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.824 MB LDB: TIME 11597.7 LOAD: AVG 0.119682 MAX 0.171787 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.848 MB LDB: TIME 11597.7 LOAD: AVG 0.119682 MAX 0.171787 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.848 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11597.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11597.7 PRESSURE: 4425000 -128.428 -44.4389 92.1127 -44.4397 103.14 -11.8073 92.1129 -11.8072 71.8395 GPRESSURE: 4425000 -118.327 -34.8783 55.5934 -40.2457 160.732 -83.7932 1.22902 18.9949 112.418 PRESSAVG: 4425000 -12.3136 -13.2591 7.27356 -13.2591 -21.3511 8.6001 7.27358 8.60008 12.8969 GPRESSAVG: 4425000 -12.3764 -13.4634 7.77049 -13.2037 -21.2967 8.44788 7.66902 8.39973 12.7515 TIMING: 4425000 CPU: 11596.1, 0.00259006/step Wall: 11596.1, 0.00259006/step, 4.01099 hours remaining, 207.882812 MB of memory in use. ENERGY: 4425000 611.2646 1776.4801 1709.8310 94.8255 -212449.2411 18453.9003 0.0000 0.0000 34211.8294 -155591.1101 296.7027 -189802.9395 -155502.0852 298.3449 15.5170 51.6076 560557.6866 -6.9226 -6.9739 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4425000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4425000 WRITING COORDINATES TO RESTART FILE AT STEP 4425000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4425000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4426000 -31.0141 29.7546 0.984496 29.7542 -21.3797 -11.6103 0.984938 -11.6104 -142.837 GPRESSURE: 4426000 -0.764329 79.7358 -55.4634 -18.1333 14.5251 51.19 -11.3717 -49.3631 -120.764 PRESSAVG: 4426000 12.4473 -12.7762 28.42 -12.7761 3.13652 9.62548 28.42 9.62548 -5.96669 GPRESSAVG: 4426000 12.5352 -12.6833 27.6121 -12.8319 3.16018 9.57228 28.3278 9.89688 -6.04567 TIMING: 4426000 CPU: 11598.7, 0.00261603/step Wall: 11598.7, 0.00261603/step, 4.05049 hours remaining, 207.882812 MB of memory in use. ENERGY: 4426000 606.2437 1816.6002 1702.8514 95.4009 -212425.9076 18300.5762 0.0000 0.0000 34416.4896 -155487.7456 298.4776 -189904.2351 -155395.8344 299.1496 -65.0770 -35.6676 561770.6469 3.2057 3.2166 PRESSURE: 4427000 141.802 82.9926 -87.2483 82.9931 106.953 20.4671 -87.2489 20.4683 -35.7172 GPRESSURE: 4427000 166.96 -27.2946 35.4333 177.341 139.146 15.4767 -160.997 23.2155 8.50396 PRESSAVG: 4427000 18.4117 5.42527 5.56453 5.42525 -15.1483 16.4316 5.5645 16.4316 2.14358 GPRESSAVG: 4427000 18.3921 5.65825 6.11159 5.85926 -15.0462 16.6381 5.15562 15.9769 1.94202 TIMING: 4427000 CPU: 11601.2, 0.00256884/step Wall: 11601.2, 0.00256884/step, 3.9767 hours remaining, 207.917969 MB of memory in use. ENERGY: 4427000 567.0064 1795.8943 1737.5591 96.9565 -212215.9066 18400.6382 0.0000 0.0000 34465.7104 -155152.1417 298.9045 -189617.8521 -155061.0507 299.0614 71.0129 104.8699 562709.6383 1.8023 1.7627 PRESSURE: 4428000 -71.6308 -51.0332 -35.2794 -51.0337 146.133 135.242 -35.2797 135.241 -5.30791 GPRESSURE: 4428000 -44.7126 -18.2032 -110.003 -148.13 153.615 161.225 33.8503 107.799 77.8152 PRESSAVG: 4428000 -15.8698 29.187 22.4794 29.187 -7.67154 19.6811 22.4794 19.6812 29.6474 GPRESSAVG: 4428000 -15.9105 29.1748 21.7345 28.9702 -7.90142 20.102 23.0792 19.7378 29.8033 TIMING: 4428000 CPU: 11603.8, 0.0025776/step Wall: 11603.8, 0.0025776/step, 3.98956 hours remaining, 207.917969 MB of memory in use. ENERGY: 4428000 608.9174 1733.6036 1751.5131 112.3747 -211972.4139 18198.3805 0.0000 0.0000 34674.5080 -154893.1167 300.7153 -189567.6247 -154802.6752 300.3480 23.0647 62.2391 561238.1629 2.0354 1.9972 LDB: ============= START OF LOAD BALANCING ============== 11607.7 LDB: ============== END OF LOAD BALANCING =============== 11607.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11607.7 LDB: ============= START OF LOAD BALANCING ============== 11608 LDB: Largest compute 5838 load 0.024366 is 20.4% of average load 0.119635 LDB: Average compute 0.001342 is 1.1% of average load 0.119635 LDB: TIME 11608 LOAD: AVG 0.119635 MAX 0.167173 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.875 MB LDB: TIME 11608 LOAD: AVG 0.119635 MAX 0.167173 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.078 MB LDB: TIME 11608 LOAD: AVG 0.119635 MAX 0.167173 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.078 MB LDB: ============== END OF LOAD BALANCING =============== 11608 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11608 PRESSURE: 4429000 -29.3694 -160.268 52.101 -160.266 -107.884 118.981 52.1002 118.982 346.819 GPRESSURE: 4429000 -0.287572 -227.987 14.126 -116.672 -85.652 39.0906 81.1356 104.471 394.665 PRESSAVG: 4429000 1.77542 -30.8813 -7.18007 -30.8814 -11.7572 9.37399 -7.18007 9.37401 -5.38383 GPRESSAVG: 4429000 1.42932 -30.953 -6.92896 -30.3735 -11.733 8.8098 -7.05043 9.45442 -5.22335 TIMING: 4429000 CPU: 11606.4, 0.00258964/step Wall: 11606.4, 0.00258964/step, 4.00747 hours remaining, 207.054688 MB of memory in use. ENERGY: 4429000 585.9008 1763.5149 1725.5868 100.1266 -211995.0122 18209.8618 0.0000 0.0000 34559.1773 -155050.8439 299.7151 -189610.0212 -154961.2119 300.4732 69.8549 102.9086 562689.1837 -5.1219 -5.1757 PRESSURE: 4430000 -41.8553 54.3027 34.9862 54.3025 -144.583 -2.95858 34.9858 -2.95733 -125.987 GPRESSURE: 4430000 -21.1148 60.1132 0.820981 15.827 -86.9576 -6.20449 126.046 25.7177 -114.152 PRESSAVG: 4430000 -4.82704 -0.179794 -3.26936 -0.179792 6.71226 9.72692 -3.26934 9.72692 -16.8679 GPRESSAVG: 4430000 -4.54153 -0.39496 -3.30175 -0.205036 6.53526 10.1838 -3.48966 9.45869 -17.1301 TIMING: 4430000 CPU: 11609, 0.00257767/step Wall: 11609, 0.00257767/step, 3.98823 hours remaining, 207.054688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4430000 617.5290 1728.8813 1724.6973 85.4982 -211908.9967 18111.6311 0.0000 0.0000 34386.2013 -155254.5585 298.2150 -189640.7598 -155164.0977 300.2368 -104.1415 -74.0746 562679.1154 -4.9942 -5.0454 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4430000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4430000 WRITING COORDINATES TO RESTART FILE AT STEP 4430000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4430000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4431000 122.645 -3.44384 26.4753 -3.44395 41.3734 124.764 26.4747 124.765 140.615 GPRESSURE: 4431000 146.141 -97.3219 -7.69969 -30.2572 99.5323 49.4372 151.258 193.261 157.57 PRESSAVG: 4431000 15.456 -6.16559 -23.1078 -6.16557 -23.675 6.85777 -23.1078 6.85776 9.94922 GPRESSAVG: 4431000 15.4427 -6.04749 -23.168 -5.81773 -23.6204 6.88934 -23.2135 7.00976 9.75002 TIMING: 4431000 CPU: 11611.7, 0.00267358/step Wall: 11611.7, 0.00267358/step, 4.13588 hours remaining, 207.054688 MB of memory in use. ENERGY: 4431000 613.0312 1801.9609 1706.2050 100.9082 -212596.2882 18577.7409 0.0000 0.0000 34514.2294 -155282.2125 299.3253 -189796.4419 -155187.6866 300.0784 101.5446 134.4144 562803.7903 0.5767 0.5241 PRESSURE: 4432000 -158.051 152.383 138.708 152.383 132.869 -64.8451 138.708 -64.8467 318.758 GPRESSURE: 4432000 -50.5725 191.233 105.739 114.435 110.017 -83.2654 170.586 3.9089 317.14 PRESSAVG: 4432000 -27.0953 -3.70788 -8.64477 -3.70784 33.0177 -30.6431 -8.64475 -30.6431 -0.140687 GPRESSAVG: 4432000 -27.1108 -3.62794 -8.86908 -3.74469 32.8819 -30.569 -8.59018 -30.8292 0.04479 TIMING: 4432000 CPU: 11614.2, 0.00257924/step Wall: 11614.2, 0.00257924/step, 3.98922 hours remaining, 207.054688 MB of memory in use. ENERGY: 4432000 624.4845 1817.1926 1729.9825 103.2810 -212799.4268 18570.6502 0.0000 0.0000 34503.2069 -155450.6291 299.2297 -189953.8359 -155353.5022 299.3631 97.8590 125.5280 561086.8378 1.9273 1.9386 LDB: ============= START OF LOAD BALANCING ============== 11618.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 11618.2 LDB: =============== DONE WITH MIGRATION ================ 11618.2 LDB: ============= START OF LOAD BALANCING ============== 11618.4 LDB: Largest compute 5838 load 0.024381 is 20.4% of average load 0.119624 LDB: Average compute 0.001346 is 1.1% of average load 0.119624 LDB: TIME 11618.4 LOAD: AVG 0.119624 MAX 0.169229 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.336 MB LDB: TIME 11618.4 LOAD: AVG 0.119624 MAX 0.169229 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.406 MB LDB: TIME 11618.4 LOAD: AVG 0.119624 MAX 0.169229 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.406 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11618.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11618.4 PRESSURE: 4433000 69.4577 -98.0846 -43.6386 -98.0846 -223.203 -177.366 -43.638 -177.366 -73.9163 GPRESSURE: 4433000 64.1019 -62.8966 -30.2142 -71.4751 -204.48 -186.815 -177.351 -154.806 9.85533 PRESSAVG: 4433000 -7.27751 -10.1984 -16.9274 -10.1984 32.7538 -24.1251 -16.9274 -24.1251 -12.7836 GPRESSAVG: 4433000 -7.34802 -10.0067 -17.0311 -10.1889 32.7698 -24.4495 -17.0779 -24.1917 -12.8533 TIMING: 4433000 CPU: 11616.8, 0.00258608/step Wall: 11616.8, 0.00258608/step, 3.99908 hours remaining, 208.691406 MB of memory in use. ENERGY: 4433000 624.0546 1798.2003 1715.5125 91.9122 -212102.4615 18182.4331 0.0000 0.0000 34517.6753 -155172.6735 299.3552 -189690.3489 -155076.5216 298.8587 -75.8872 -43.5077 563725.3497 4.2309 4.1895 PRESSURE: 4434000 -363.748 -162.328 -92.0563 -162.328 -244.26 24.5563 -92.057 24.5562 -41.5587 GPRESSURE: 4434000 -329.559 -201.694 -58.778 -117.229 -200.532 25.3694 -184.56 89.9278 -25.8986 PRESSAVG: 4434000 -34.8079 -0.611738 -5.67835 -0.611768 -18.6288 1.22968 -5.67833 1.22966 59.451 GPRESSAVG: 4434000 -34.7929 -0.359213 -5.4792 -1.46785 -18.5443 1.26277 -5.10696 1.04932 59.2087 TIMING: 4434000 CPU: 11619.4, 0.00257424/step Wall: 11619.4, 0.00257424/step, 3.98005 hours remaining, 208.996094 MB of memory in use. ENERGY: 4434000 612.1186 1770.6095 1702.7282 110.7914 -211724.0740 17843.0002 0.0000 0.0000 34787.0633 -154897.7628 301.6915 -189684.8261 -154805.2399 299.8505 -216.5221 -185.3299 561968.6841 2.0048 1.9572 PRESSURE: 4435000 -154.165 -46.3466 82.6448 -46.3468 -174.514 33.0505 82.6452 33.0504 -178.156 GPRESSURE: 4435000 -123.091 -32.4775 234.562 -145.487 -102.684 42.519 -12.78 30.8272 -167.691 PRESSAVG: 4435000 -22.6824 20.6362 -7.97355 20.6362 6.74521 5.84625 -7.97351 5.8462 15.8491 GPRESSAVG: 4435000 -22.8053 20.5432 -7.59253 21.1269 6.73032 5.789 -8.38166 5.64409 15.8147 TIMING: 4435000 CPU: 11622, 0.00257507/step Wall: 11622, 0.00257507/step, 3.98063 hours remaining, 208.996094 MB of memory in use. ENERGY: 4435000 656.7730 1774.0870 1708.7449 92.2703 -211745.4228 17989.3670 0.0000 0.0000 34511.3500 -155012.8305 299.3003 -189524.1805 -154915.3707 300.4161 -168.9448 -131.1556 562717.3124 -0.0293 -0.0868 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4435000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4435000 WRITING COORDINATES TO RESTART FILE AT STEP 4435000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4435000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4436000 -330.115 -121.645 -20.8031 -121.644 -118.175 -86.3566 -20.803 -86.3577 -43.6757 GPRESSURE: 4436000 -248.471 -136.758 -69.3616 -65.9447 -148.428 55.9214 30.3657 -103.456 -5.09971 PRESSAVG: 4436000 -8.36839 -5.45714 -7.85884 -5.45714 5.31816 -16.4593 -7.85886 -16.4593 -1.60627 GPRESSAVG: 4436000 -8.40273 -5.64473 -8.25921 -5.2379 5.19198 -16.4805 -7.56887 -16.1045 -1.65798 TIMING: 4436000 CPU: 11624.6, 0.00264144/step Wall: 11624.6, 0.00264144/step, 4.08249 hours remaining, 208.996094 MB of memory in use. ENERGY: 4436000 569.5213 1837.7426 1714.0990 85.7469 -211925.5197 17942.2431 0.0000 0.0000 34557.4601 -155218.7066 299.7002 -189776.1667 -155123.0137 299.6628 -163.9888 -133.9995 562353.4308 -1.5522 -1.6229 LDB: ============= START OF LOAD BALANCING ============== 11628.5 LDB: ============== END OF LOAD BALANCING =============== 11628.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11628.5 LDB: ============= START OF LOAD BALANCING ============== 11628.8 LDB: Largest compute 5838 load 0.022519 is 18.8% of average load 0.119614 LDB: Average compute 0.001348 is 1.1% of average load 0.119614 LDB: TIME 11628.8 LOAD: AVG 0.119614 MAX 0.166431 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.734 MB LDB: TIME 11628.8 LOAD: AVG 0.119614 MAX 0.166431 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.734 MB LDB: TIME 11628.8 LOAD: AVG 0.119614 MAX 0.166431 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.734 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11628.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11628.8 PRESSURE: 4437000 -359.957 5.87453 -3.48879 5.87471 -133.708 52.9827 -3.48787 52.9817 11.8943 GPRESSURE: 4437000 -278.599 -10.4123 -70.0767 19.5078 -132.394 -36.1165 53.6289 34.4642 25.4057 PRESSAVG: 4437000 13.2 -4.91722 -11.5043 -4.91722 -31.7953 7.14386 -11.5043 7.14388 22.8814 GPRESSAVG: 4437000 13.3418 -4.9525 -11.8063 -5.35084 -32.0165 6.7077 -11.6485 7.2312 23.0003 TIMING: 4437000 CPU: 11627.2, 0.00258246/step Wall: 11627.2, 0.00258246/step, 3.99062 hours remaining, 209.273438 MB of memory in use. ENERGY: 4437000 586.4597 1736.5066 1711.1427 107.6038 -212021.4014 17956.7278 0.0000 0.0000 34476.8211 -155446.1397 299.0009 -189922.9608 -155354.1046 298.8950 -160.5901 -128.5288 561820.0547 1.4287 1.4419 PRESSURE: 4438000 -3.05532 76.6982 59.3876 76.697 64.8432 32.0836 59.3872 32.083 -274.31 GPRESSURE: 4438000 62.4519 171.621 129.748 49.5157 121.079 10.5877 -19.3004 -64.2229 -295.685 PRESSAVG: 4438000 0.873894 34.9418 -9.05824 34.9418 15.0106 -28.9876 -9.05821 -28.9876 -8.59558 GPRESSAVG: 4438000 0.892008 34.4726 -8.84676 35.6572 15.0773 -28.8548 -9.29583 -29.5402 -8.5118 TIMING: 4438000 CPU: 11629.8, 0.00256647/step Wall: 11629.8, 0.00256647/step, 3.9652 hours remaining, 209.476562 MB of memory in use. ENERGY: 4438000 577.2879 1783.1900 1709.5908 97.7719 -212205.2224 18147.9714 0.0000 0.0000 34518.0114 -155371.3990 299.3581 -189889.4104 -155278.9023 299.1917 -70.8409 -37.3845 562693.3443 2.4297 2.4858 PRESSURE: 4439000 71.9213 61.1525 49.1057 61.1527 -187.54 -31.8948 49.1056 -31.8947 61.9171 GPRESSURE: 4439000 107.166 44.9038 30.9744 73.0941 -208.593 44.9632 99.9532 -37.0642 146.949 PRESSAVG: 4439000 20.339 16.4455 -10.3258 16.4455 12.4492 19.268 -10.3259 19.268 -35.0147 GPRESSAVG: 4439000 20.2426 16.5641 -10.6691 16.1421 12.4463 19.4629 -10.4947 19.375 -34.9115 TIMING: 4439000 CPU: 11632.3, 0.00258245/step Wall: 11632.3, 0.00258245/step, 3.98917 hours remaining, 209.476562 MB of memory in use. ENERGY: 4439000 551.2171 1821.3726 1723.4410 93.7696 -212076.4014 18113.7233 0.0000 0.0000 34438.8798 -155333.9979 298.6718 -189772.8778 -155245.4944 299.1720 -17.9004 15.1739 559814.1981 -0.7422 -0.7409 PRESSURE: 4440000 -73.8848 -54.2828 112.93 -54.2839 -131.408 -14.9276 112.93 -14.9274 -207.034 GPRESSURE: 4440000 -94.1661 -13.35 209.332 32.9798 -22.9855 27.2133 32.7349 -47.3698 -202.528 PRESSAVG: 4440000 16.0535 22.1243 -11.5523 22.1243 -22.9704 -10.1943 -11.5523 -10.1942 15.1428 GPRESSAVG: 4440000 16.2926 22.2036 -11.1754 22.3547 -23.0904 -10.2953 -11.9468 -10.1931 15.0682 TIMING: 4440000 CPU: 11634.9, 0.00258059/step Wall: 11634.9, 0.00258059/step, 3.98558 hours remaining, 209.476562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4440000 591.1342 1785.7032 1702.3153 99.4656 -211879.5245 17967.1328 0.0000 0.0000 34525.4871 -155208.2863 299.4229 -189733.7734 -155114.6159 299.4133 -137.4421 -106.5597 561740.4386 2.7420 2.7568 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4440000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4440000 WRITING COORDINATES TO RESTART FILE AT STEP 4440000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4440000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 11638.9 LDB: ============== END OF LOAD BALANCING =============== 11638.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11638.9 LDB: ============= START OF LOAD BALANCING ============== 11639.2 LDB: Largest compute 5838 load 0.025418 is 21.3% of average load 0.119544 LDB: Average compute 0.001349 is 1.1% of average load 0.119544 LDB: TIME 11639.2 LOAD: AVG 0.119544 MAX 0.168007 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.211 MB LDB: TIME 11639.2 LOAD: AVG 0.119544 MAX 0.168007 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.211 MB LDB: TIME 11639.2 LOAD: AVG 0.119544 MAX 0.168007 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.211 MB LDB: ============== END OF LOAD BALANCING =============== 11639.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11639.2 PRESSURE: 4441000 -32.1278 -42.4942 242.728 -42.4955 -122.213 -59.262 242.728 -59.2624 149.379 GPRESSURE: 4441000 -2.84155 3.6335 252.317 -81.1676 -26.3478 -91.3415 218.017 -61.7457 125.872 PRESSAVG: 4441000 -16.803 -0.646187 8.23036 -0.646197 -30.5624 -19.7954 8.23034 -19.7955 32.1673 GPRESSAVG: 4441000 -16.897 -0.39754 8.04659 -0.939349 -30.6246 -19.9745 8.18771 -19.5001 32.2811 TIMING: 4441000 CPU: 11637.6, 0.00263754/step Wall: 11637.6, 0.00263754/step, 4.07281 hours remaining, 208.460938 MB of memory in use. ENERGY: 4441000 613.0041 1903.1579 1708.7102 107.6132 -212320.9061 18283.7880 0.0000 0.0000 34711.4040 -154993.2287 301.0353 -189704.6327 -154910.9164 299.9231 -1.6539 32.2277 560963.7434 -5.0660 -5.0801 PRESSURE: 4442000 171.883 -176.284 42.6752 -176.284 99.1172 112.531 42.6741 112.53 -231.737 GPRESSURE: 4442000 281.361 -169.463 44.6419 -143.839 37.4381 38.358 -21.5078 46.9116 -180.68 PRESSAVG: 4442000 -12.6124 -23.1702 -4.3986 -23.1702 20.8097 -16.7558 -4.39861 -16.7558 -5.38353 GPRESSAVG: 4442000 -12.5656 -23.1619 -4.12443 -22.9631 20.8515 -17.0587 -4.28179 -16.9326 -5.52708 TIMING: 4442000 CPU: 11640.1, 0.00256994/step Wall: 11640.1, 0.00256994/step, 3.96771 hours remaining, 208.664062 MB of memory in use. ENERGY: 4442000 576.0031 1812.8352 1742.7097 103.8637 -212144.7717 18201.3385 0.0000 0.0000 34203.1718 -155504.8497 296.6276 -189708.0215 -155411.6689 299.6882 13.0878 46.0398 562328.5052 0.9379 0.9196 PRESSURE: 4443000 4.95442 -2.17629 19.9176 -2.1768 -188.31 2.03109 19.9177 2.03081 -5.69086 GPRESSURE: 4443000 10.3253 38.0108 54.2622 18.0501 -133.709 42.9876 -71.7914 -69.0043 36.621 PRESSAVG: 4443000 24.6331 -3.20921 0.075931 -3.2092 -34.3341 -5.15047 0.0759344 -5.15047 3.2858 GPRESSAVG: 4443000 24.6322 -2.91603 -0.0550526 -3.69391 -34.156 -4.41699 -0.261287 -5.32179 3.16698 TIMING: 4443000 CPU: 11642.7, 0.00256522/step Wall: 11642.7, 0.00256522/step, 3.9597 hours remaining, 208.664062 MB of memory in use. ENERGY: 4443000 590.2782 1787.5058 1733.2738 91.2116 -211997.6905 18089.4426 0.0000 0.0000 34502.8843 -155203.0943 299.2269 -189705.9786 -155106.2844 299.5479 -63.0156 -28.9210 562386.8697 -2.1384 -2.1190 PRESSURE: 4444000 -286.375 39.4829 76.4708 39.4824 4.0849 25.4355 76.4716 25.4355 -36.0931 GPRESSURE: 4444000 -227.171 112.738 22.1501 -16.5845 17.3319 -0.0483671 78.1611 -6.45401 -6.95749 PRESSAVG: 4444000 -12.883 19.1499 11.5472 19.1499 -25.0119 22.2589 11.5472 22.2589 21.1375 GPRESSAVG: 4444000 -13.1088 18.8104 11.6383 19.3507 -25.2365 22.2744 11.8283 22.0207 21.3811 TIMING: 4444000 CPU: 11645.3, 0.00257307/step Wall: 11645.3, 0.00257307/step, 3.97111 hours remaining, 208.664062 MB of memory in use. ENERGY: 4444000 639.5656 1745.1328 1714.9126 102.6182 -211844.0161 17981.9097 0.0000 0.0000 34557.6419 -155102.2354 299.7018 -189659.8773 -155005.0855 299.4418 -106.1277 -72.2657 560415.4452 -5.5858 -5.6547 LDB: ============= START OF LOAD BALANCING ============== 11649.2 LDB: ============== END OF LOAD BALANCING =============== 11649.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11649.2 LDB: ============= START OF LOAD BALANCING ============== 11649.5 LDB: Largest compute 5838 load 0.023491 is 19.6% of average load 0.119621 LDB: Average compute 0.001349 is 1.1% of average load 0.119621 LDB: TIME 11649.5 LOAD: AVG 0.119621 MAX 0.169231 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.625 MB LDB: TIME 11649.5 LOAD: AVG 0.119621 MAX 0.169231 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.801 MB LDB: TIME 11649.5 LOAD: AVG 0.119621 MAX 0.169231 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.801 MB LDB: ============== END OF LOAD BALANCING =============== 11649.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11649.5 PRESSURE: 4445000 -304.158 -151.522 -24.0756 -151.521 -334.601 126.566 -24.0768 126.569 -220.56 GPRESSURE: 4445000 -308.973 -126.507 -31.0775 -102.741 -239.586 106.801 -85.3148 105.169 -207.292 PRESSAVG: 4445000 -15.1852 -7.1502 3.0867 -7.15018 -7.0572 22.0979 3.08669 22.0979 28.8146 GPRESSAVG: 4445000 -15.3082 -6.90868 2.72119 -7.19765 -6.82893 21.9768 3.41757 22.226 28.8883 TIMING: 4445000 CPU: 11647.9, 0.00258595/step Wall: 11647.9, 0.00258595/step, 3.99026 hours remaining, 207.824219 MB of memory in use. ENERGY: 4445000 602.2442 1817.9382 1714.5218 91.5353 -212223.4436 17813.5410 0.0000 0.0000 34554.1187 -155629.5445 299.6712 -190183.6631 -155538.9191 300.0444 -286.4396 -251.9502 562103.0082 2.1907 2.2504 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4445000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4445000 WRITING COORDINATES TO RESTART FILE AT STEP 4445000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4445000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4446000 64.666 36.9562 -105.106 36.957 -64.2405 -90.1274 -105.106 -90.1263 79.8363 GPRESSURE: 4446000 105.302 64.0043 -137.204 -74.6368 -91.8956 -82.8219 -74.2247 -52.4592 155.346 PRESSAVG: 4446000 5.78123 24.6669 10.2971 24.6669 -30.6657 -7.91059 10.2971 -7.91056 15.7134 GPRESSAVG: 4446000 5.89869 24.1996 10.6572 24.9867 -30.7296 -8.15849 10.0379 -8.06706 15.8471 TIMING: 4446000 CPU: 11650.5, 0.00259694/step Wall: 11650.5, 0.00259694/step, 4.00651 hours remaining, 207.824219 MB of memory in use. ENERGY: 4446000 553.6217 1792.8251 1733.8784 97.0429 -212542.6133 18344.3737 0.0000 0.0000 34514.3427 -155506.5287 299.3263 -190020.8714 -155415.5039 299.0224 26.7539 56.2508 561334.8693 -3.0570 -2.9946 PRESSURE: 4447000 4.40508 -92.2629 12.4595 -92.263 -92.4004 -26.213 12.4587 -26.2119 -136.029 GPRESSURE: 4447000 67.5582 -52.8739 1.04915 -50.872 -116.51 12.5986 -50.4831 26.3421 -76.2572 PRESSAVG: 4447000 -22.2736 18.4006 -11.1062 18.4006 3.5695 -8.02291 -11.1062 -8.02282 17.5136 GPRESSAVG: 4447000 -22.4503 18.5106 -11.1766 18.1467 3.7302 -8.17616 -11.2839 -7.58424 17.6414 TIMING: 4447000 CPU: 11653, 0.00257041/step Wall: 11653, 0.00257041/step, 3.96486 hours remaining, 207.824219 MB of memory in use. ENERGY: 4447000 609.4749 1753.2007 1725.3705 102.7382 -212477.7424 18139.6163 0.0000 0.0000 34504.5607 -155642.7812 299.2414 -190147.3418 -155544.3196 298.9580 -74.6747 -41.7362 560514.9944 -0.3968 -0.3596 PRESSURE: 4448000 -38.4562 -5.54193 68.1541 -5.54083 -149.901 126.081 68.1548 126.08 -162.919 GPRESSURE: 4448000 8.72312 -3.09387 24.0492 -6.55245 -74.3594 93.8595 164.084 81.684 -182.992 PRESSAVG: 4448000 -19.9179 14.4792 -9.78457 14.4792 29.042 9.85255 -9.78458 9.85252 -4.80644 GPRESSAVG: 4448000 -19.8632 14.6317 -9.77492 14.533 29.0382 9.43359 -9.3639 9.63514 -4.70094 TIMING: 4448000 CPU: 11655.6, 0.00256326/step Wall: 11655.6, 0.00256326/step, 3.95312 hours remaining, 207.824219 MB of memory in use. ENERGY: 4448000 632.9483 1757.5124 1736.6241 95.5417 -212419.0673 18196.5851 0.0000 0.0000 34632.6576 -155367.1981 300.3524 -189999.8558 -155279.6753 298.6342 -117.0919 -82.8762 562341.2187 1.4392 1.4914 LDB: ============= START OF LOAD BALANCING ============== 11659.5 LDB: ============== END OF LOAD BALANCING =============== 11659.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11659.5 LDB: ============= START OF LOAD BALANCING ============== 11659.8 LDB: Largest compute 5838 load 0.022450 is 18.8% of average load 0.119555 LDB: Average compute 0.001345 is 1.1% of average load 0.119555 LDB: TIME 11659.8 LOAD: AVG 0.119555 MAX 0.168276 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.078 MB LDB: TIME 11659.8 LOAD: AVG 0.119555 MAX 0.168276 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.078 MB LDB: TIME 11659.8 LOAD: AVG 0.119555 MAX 0.168276 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.078 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11659.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11659.8 PRESSURE: 4449000 -0.664739 118.698 81.463 118.699 143.283 -78.7883 81.4637 -78.7882 90.3059 GPRESSURE: 4449000 -18.8493 58.0036 177.538 182.639 195.389 -94.8308 -12.6518 -128.928 161.539 PRESSAVG: 4449000 6.94957 13.1633 -1.08312 13.1632 1.70343 10.9383 -1.0831 10.9383 -2.91676 GPRESSAVG: 4449000 6.93284 12.8165 -0.808321 13.1769 1.63863 11.1162 -1.48381 10.8439 -2.77492 TIMING: 4449000 CPU: 11658.2, 0.00258442/step Wall: 11658.2, 0.00258442/step, 3.98503 hours remaining, 207.054688 MB of memory in use. ENERGY: 4449000 548.0688 1806.2346 1718.7506 102.7551 -212319.7692 18244.7296 0.0000 0.0000 34471.8810 -155427.3495 298.9580 -189899.2305 -155336.3774 299.1636 77.6415 112.6927 562082.7476 1.9121 1.9322 PRESSURE: 4450000 -15.906 12.9623 -41.8819 12.9635 -143.208 -77.1806 -41.8806 -77.1807 -32.4351 GPRESSURE: 4450000 19.429 -18.6897 -46.1464 60.4705 -102.299 -93.6918 -20.8044 -98.2249 -11.591 PRESSAVG: 4450000 -5.7317 28.5019 5.87393 28.5019 26.2835 -9.46694 5.87395 -9.46694 -8.45507 GPRESSAVG: 4450000 -5.68532 28.5587 5.76568 28.7815 26.2543 -9.50644 5.96926 -9.41037 -8.48333 TIMING: 4450000 CPU: 11660.8, 0.00257766/step Wall: 11660.8, 0.00257766/step, 3.97389 hours remaining, 207.257812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4450000 579.1080 1765.6773 1727.7695 88.0606 -211975.9289 18085.8545 0.0000 0.0000 34567.8178 -155161.6412 299.7900 -189729.4589 -155066.0213 299.5360 -63.8498 -31.4869 562958.1465 4.0322 4.0286 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4450000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4450000 WRITING COORDINATES TO RESTART FILE AT STEP 4450000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4450000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4451000 -20.992 74.8227 108.893 74.8236 -96.4003 37.6777 108.892 37.6771 62.2918 GPRESSURE: 4451000 -20.0144 56.5179 130.968 107.953 43.8761 61.8135 97.7555 29.8607 10.2387 PRESSAVG: 4451000 13.3287 22.437 11.4177 22.437 -17.8465 -13.6855 11.4176 -13.6856 -3.80206 GPRESSAVG: 4451000 13.4559 22.9739 10.9621 21.7992 -17.9028 -13.1665 11.6915 -14.1031 -3.97379 TIMING: 4451000 CPU: 11663.4, 0.0026324/step Wall: 11663.4, 0.0026324/step, 4.05755 hours remaining, 207.257812 MB of memory in use. ENERGY: 4451000 613.3037 1747.7238 1724.3755 95.6089 -212396.1924 18378.7215 0.0000 0.0000 34501.2678 -155335.1912 299.2129 -189836.4590 -155242.2896 299.9602 -18.3668 11.3668 562882.9799 -2.7733 -2.8069 PRESSURE: 4452000 153.186 -183.099 88.741 -183.099 209.452 -60.9303 88.7405 -60.9302 -92.6117 GPRESSURE: 4452000 143.586 -149.439 126.74 -182.791 283.672 -67.2846 11.062 -51.2096 -56.2482 PRESSAVG: 4452000 12.915 28.7276 -0.899589 28.7276 20.044 -1.45149 -0.899594 -1.45151 -15.5974 GPRESSAVG: 4452000 12.6913 28.5879 -0.115234 28.9995 20.2312 -1.99048 -0.658563 -1.29712 -15.5277 TIMING: 4452000 CPU: 11665.9, 0.00256278/step Wall: 11665.9, 0.00256278/step, 3.94953 hours remaining, 207.257812 MB of memory in use. ENERGY: 4452000 609.2736 1784.9983 1738.8096 99.7452 -212420.0730 18264.1007 0.0000 0.0000 34450.7045 -155472.4410 298.7744 -189923.1455 -155379.2658 298.8652 90.0087 123.6701 560025.7153 5.7872 5.7983 LDB: ============= START OF LOAD BALANCING ============== 11669.9 LDB: ============== END OF LOAD BALANCING =============== 11669.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11669.9 LDB: ============= START OF LOAD BALANCING ============== 11670.1 LDB: Largest compute 5838 load 0.022666 is 18.9% of average load 0.119614 LDB: Average compute 0.001348 is 1.1% of average load 0.119614 LDB: TIME 11670.1 LOAD: AVG 0.119614 MAX 0.168112 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.906 MB LDB: TIME 11670.1 LOAD: AVG 0.119614 MAX 0.168112 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.977 MB LDB: TIME 11670.1 LOAD: AVG 0.119614 MAX 0.168112 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.977 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11670.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11670.1 PRESSURE: 4453000 47.0944 71.4009 3.50806 71.4007 179.994 -105.769 3.50781 -105.769 -17.8324 GPRESSURE: 4453000 78.0277 84.3681 -39.9576 106.612 177.052 -79.4745 -5.16328 -161.403 36.4746 PRESSAVG: 4453000 -17.8514 1.4523 35.0714 1.45232 36.1026 -35.2356 35.0714 -35.2356 -5.13553 GPRESSAVG: 4453000 -17.7135 1.5829 34.752 1.67938 35.8716 -34.8855 34.7796 -35.2414 -5.32055 TIMING: 4453000 CPU: 11668.5, 0.00258694/step Wall: 11668.5, 0.00258694/step, 3.98604 hours remaining, 207.566406 MB of memory in use. ENERGY: 4453000 621.4453 1811.0760 1729.3475 101.8594 -212422.9897 18214.6662 0.0000 0.0000 34459.9150 -155484.6804 298.8543 -189944.5954 -155389.3355 299.0497 69.7520 97.1846 560333.8236 4.3719 4.2792 PRESSURE: 4454000 -106.513 84.265 24.5415 84.2643 162.776 -20.5939 24.5406 -20.594 139.654 GPRESSURE: 4454000 -83.4666 76.6538 -18.8155 121.626 234.37 18.1128 51.9293 -21.9957 147.581 PRESSAVG: 4454000 13.117 -3.827 11.779 -3.82701 -6.75205 20.3633 11.779 20.3634 1.13651 GPRESSAVG: 4454000 13.2062 -4.25342 11.4366 -4.05933 -6.66492 20.3247 12.3076 20.6472 0.923926 TIMING: 4454000 CPU: 11671.1, 0.00257588/step Wall: 11671.1, 0.00257588/step, 3.96829 hours remaining, 207.769531 MB of memory in use. ENERGY: 4454000 617.9556 1794.7975 1716.5453 96.9967 -213074.4648 18649.9505 0.0000 0.0000 34479.4970 -155718.7222 299.0241 -190198.2192 -155622.9064 298.7918 65.3057 99.4946 560221.8758 2.5005 2.4884 PRESSURE: 4455000 -252.89 135.692 -47.0747 135.691 -427.909 28.2373 -47.075 28.2371 -80.5136 GPRESSURE: 4455000 -271.788 173.479 -37.0044 99.5321 -357.888 -6.14468 1.01708 -65.2313 -15.6582 PRESSAVG: 4455000 -22.7169 -11.606 -0.48808 -11.606 -6.68868 -11.5208 -0.488036 -11.5208 41.2741 GPRESSAVG: 4455000 -22.9426 -11.5082 0.0198952 -11.4033 -6.5884 -11.4491 -1.18838 -11.8633 41.2136 TIMING: 4455000 CPU: 11673.7, 0.00257602/step Wall: 11673.7, 0.00257602/step, 3.96779 hours remaining, 207.769531 MB of memory in use. ENERGY: 4455000 617.7503 1768.7547 1744.5660 104.5500 -212175.4844 18153.6404 0.0000 0.0000 34593.8288 -155192.3942 300.0156 -189786.2230 -155096.0445 298.7824 -253.7707 -215.1112 562524.9085 3.9562 3.8942 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4455000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4455000 WRITING COORDINATES TO RESTART FILE AT STEP 4455000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4455000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4456000 27.8772 23.6612 -54.6625 23.6606 163.346 86.6558 -54.6625 86.6564 -13.3263 GPRESSURE: 4456000 60.647 -68.5249 -96.2295 116.016 179.38 71.2494 -66.8995 158.992 39.2301 PRESSAVG: 4456000 -28.8914 26.1569 6.58841 26.1569 -30.3542 9.74413 6.58839 9.74414 60.2862 GPRESSAVG: 4456000 -28.8994 26.6572 6.4649 25.8778 -30.5546 9.44835 6.65975 10.131 60.4894 TIMING: 4456000 CPU: 11676.3, 0.00264763/step Wall: 11676.3, 0.00264763/step, 4.07734 hours remaining, 207.769531 MB of memory in use. ENERGY: 4456000 577.6815 1865.0485 1729.7656 105.0425 -212226.9340 18343.2185 0.0000 0.0000 34564.2450 -155041.9324 299.7591 -189606.1774 -154942.6303 299.8155 59.2988 93.0858 561903.6432 0.3468 0.3451 LDB: ============= START OF LOAD BALANCING ============== 11680.3 LDB: ============== END OF LOAD BALANCING =============== 11680.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11680.3 LDB: ============= START OF LOAD BALANCING ============== 11680.5 LDB: Largest compute 5838 load 0.022446 is 18.8% of average load 0.119614 LDB: Average compute 0.001351 is 1.1% of average load 0.119614 LDB: TIME 11680.5 LOAD: AVG 0.119614 MAX 0.166637 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.824 MB LDB: TIME 11680.5 LOAD: AVG 0.119614 MAX 0.166637 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.898 MB LDB: TIME 11680.5 LOAD: AVG 0.119614 MAX 0.166637 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.898 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11680.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11680.5 PRESSURE: 4457000 -23.4733 209.536 13.978 209.535 54.5308 -102.881 13.9785 -102.88 296.183 GPRESSURE: 4457000 -20.2042 207.388 46.9389 159.471 135.336 -140.362 35.4037 -89.8979 315.281 PRESSAVG: 4457000 19.3784 15.0498 -15.4397 15.0499 -27.8906 15.7885 -15.4396 15.7885 -8.78505 GPRESSAVG: 4457000 19.468 14.9565 -15.3086 15.2845 -28.1056 16.0569 -15.5313 15.3718 -8.61555 TIMING: 4457000 CPU: 11678.9, 0.00258165/step Wall: 11678.9, 0.00258165/step, 3.97502 hours remaining, 208.027344 MB of memory in use. ENERGY: 4457000 602.1891 1814.8942 1740.2839 95.6783 -212527.7850 18464.1752 0.0000 0.0000 34703.5863 -155106.9780 300.9675 -189810.5643 -155017.5927 299.7468 109.0803 143.4709 561057.0893 -5.7657 -5.7511 PRESSURE: 4458000 337.913 67.4033 7.92792 67.4032 84.1502 82.074 7.92859 82.072 198.386 GPRESSURE: 4458000 384.482 127.242 32.3753 56.6908 103.89 139.508 -25.8842 25.5119 225.378 PRESSAVG: 4458000 -7.47943 -12.9249 -14.3685 -12.925 28.927 -26.5292 -14.3685 -26.5292 -9.12772 GPRESSAVG: 4458000 -7.54586 -12.8266 -14.3421 -13.3598 29.1066 -26.7088 -14.3325 -26.3758 -9.01796 TIMING: 4458000 CPU: 11681.5, 0.00257121/step Wall: 11681.5, 0.00257121/step, 3.95823 hours remaining, 208.230469 MB of memory in use. ENERGY: 4458000 550.3094 1820.4080 1710.8076 97.6496 -212236.4458 18379.0207 0.0000 0.0000 34607.0560 -155071.1944 300.1303 -189678.2504 -154982.9087 300.7786 206.8163 237.9166 559531.3591 4.1066 4.1809 PRESSURE: 4459000 166.745 -116.666 55.5024 -116.665 -215.872 70.7909 55.5016 70.7924 -62.3455 GPRESSURE: 4459000 204.753 -111.565 10.5104 -47.219 -194.353 109.229 61.783 93.6856 -19.1609 PRESSAVG: 4459000 13.6934 -0.0703601 -13.3419 -0.0703214 -8.50506 15.8688 -13.3419 15.8688 1.12661 GPRESSAVG: 4459000 13.6092 0.122889 -13.4854 0.394167 -8.52803 15.8039 -13.2494 16.3294 1.37999 TIMING: 4459000 CPU: 11684.1, 0.00257644/step Wall: 11684.1, 0.00257644/step, 3.96557 hours remaining, 208.230469 MB of memory in use. ENERGY: 4459000 577.3463 1732.1179 1734.9385 117.5737 -212256.5782 18111.5072 0.0000 0.0000 34598.0177 -155385.0770 300.0520 -189983.0947 -155292.3681 299.9763 -37.1575 -2.9205 561832.0568 2.1050 2.1537 PRESSURE: 4460000 111.198 -50.357 -73.7862 -50.3573 -81.9338 15.2297 -73.7873 15.2293 94.0307 GPRESSURE: 4460000 123.467 -39.8637 -126.058 -3.49979 -56.6695 13.0004 -96.2471 -34.5228 160.111 PRESSAVG: 4460000 49.6846 2.19387 -0.0285555 2.19386 -9.78533 15.221 -0.0285752 15.221 -36.6156 GPRESSAVG: 4460000 49.784 1.98407 -0.3781 2.10085 -9.40149 15.039 0.0974558 15.001 -36.7849 TIMING: 4460000 CPU: 11686.6, 0.00257864/step Wall: 11686.6, 0.00257864/step, 3.96823 hours remaining, 208.230469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4460000 616.6752 1808.7322 1700.2865 90.8928 -212311.5876 18367.1202 0.0000 0.0000 34460.6304 -155267.2502 298.8605 -189727.8806 -155173.0949 299.7525 41.0984 75.6360 562225.5787 1.0946 1.1992 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4460000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4460000 WRITING COORDINATES TO RESTART FILE AT STEP 4460000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4460000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 11690.6 LDB: ============== END OF LOAD BALANCING =============== 11690.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11690.6 LDB: ============= START OF LOAD BALANCING ============== 11690.8 LDB: Largest compute 5838 load 0.023166 is 19.4% of average load 0.119625 LDB: Average compute 0.001349 is 1.1% of average load 0.119625 LDB: TIME 11690.8 LOAD: AVG 0.119625 MAX 0.169389 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.176 MB LDB: TIME 11690.8 LOAD: AVG 0.119625 MAX 0.169389 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.422 MB LDB: TIME 11690.8 LOAD: AVG 0.119625 MAX 0.169389 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.422 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11690.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11690.9 PRESSURE: 4461000 -31.3038 168.86 -69.4765 168.86 471.347 -35.1748 -69.4765 -35.1748 125.481 GPRESSURE: 4461000 23.0189 159.826 -0.722083 150.875 498.316 22.8543 35.9013 7.13385 141.857 PRESSAVG: 4461000 -3.05283 -3.91882 -29.5959 -3.91884 13.6572 27.558 -29.5959 27.558 -2.00788 GPRESSAVG: 4461000 -2.79987 -3.77632 -29.0544 -3.59846 13.6105 27.6876 -29.421 27.541 -2.0927 TIMING: 4461000 CPU: 11689.2, 0.0026033/step Wall: 11689.2, 0.0026033/step, 4.00546 hours remaining, 208.597656 MB of memory in use. ENERGY: 4461000 612.7715 1795.6481 1713.1229 101.1310 -212283.5856 18501.7213 0.0000 0.0000 34591.4215 -154967.7694 299.9947 -189559.1908 -154874.6260 299.8159 188.5083 221.0642 561767.5562 2.8655 2.9060 PRESSURE: 4462000 -204.858 -20.4116 -102.169 -20.413 59.0409 -44.484 -102.17 -44.4841 -64.5769 GPRESSURE: 4462000 -98.5652 2.33143 -41.3663 -73.6036 18.1291 -12.8327 -176.593 -39.5475 -28.9323 PRESSAVG: 4462000 -0.765114 -5.72209 -16.9961 -5.72211 7.22092 -17.0028 -16.996 -17.0027 -10.6019 GPRESSAVG: 4462000 -0.821126 -5.72458 -17.3072 -5.86266 7.13297 -17.2829 -17.5668 -16.5821 -10.5829 TIMING: 4462000 CPU: 11691.8, 0.00256784/step Wall: 11691.8, 0.00256784/step, 3.95019 hours remaining, 208.597656 MB of memory in use. ENERGY: 4462000 604.7639 1814.6445 1722.0183 100.1357 -211874.4426 18117.1720 0.0000 0.0000 34266.1697 -155249.5384 297.1740 -189515.7081 -155152.4439 300.3747 -70.1314 -36.4561 561436.5768 -1.3820 -1.4237 PRESSURE: 4463000 -136.214 337.736 -141.597 337.735 -105.629 65.5831 -141.596 65.5851 -91.9363 GPRESSURE: 4463000 -102.194 385.076 -120.01 308.757 -42.7246 35.4857 -220.927 44.9733 -89.8309 PRESSAVG: 4463000 -16.8748 17.6431 -13.1502 17.6431 7.13399 13.8043 -13.1502 13.8043 -8.73302 GPRESSAVG: 4463000 -16.837 17.4993 -12.8691 17.3494 7.26223 14.3033 -12.827 13.2326 -8.90674 TIMING: 4463000 CPU: 11694.4, 0.00257673/step Wall: 11694.4, 0.00257673/step, 3.96315 hours remaining, 208.667969 MB of memory in use. ENERGY: 4463000 580.4425 1801.7355 1720.4053 111.7980 -211849.9779 18057.7535 0.0000 0.0000 34533.9035 -155043.9396 299.4959 -189577.8431 -154947.9066 299.3506 -111.2599 -78.2497 564346.8877 -6.1579 -6.1605 PRESSURE: 4464000 13.2101 2.70992 -46.3231 2.71088 -134.725 30.8165 -46.323 30.8172 179.581 GPRESSURE: 4464000 47.4412 -19.1684 -35.3898 46.3484 -74.8638 -4.36141 -60.6792 0.0441378 186.587 PRESSAVG: 4464000 -24.2437 -1.30532 -15.0681 -1.30531 -1.50103 -10.6833 -15.0682 -10.6833 14.9267 GPRESSAVG: 4464000 -24.2378 -1.55773 -15.1839 -1.24916 -1.66282 -10.9487 -15.0949 -10.4382 15.1071 TIMING: 4464000 CPU: 11697, 0.00256192/step Wall: 11697, 0.00256192/step, 3.93966 hours remaining, 208.667969 MB of memory in use. ENERGY: 4464000 583.1004 1809.9831 1717.6421 101.3892 -212129.0015 18260.9005 0.0000 0.0000 34458.4109 -155197.5752 298.8412 -189655.9861 -155108.4750 299.6871 19.3554 53.0548 563204.2712 -3.6060 -3.5978 LDB: ============= START OF LOAD BALANCING ============== 11700.9 LDB: ============== END OF LOAD BALANCING =============== 11700.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11700.9 LDB: ============= START OF LOAD BALANCING ============== 11701.1 LDB: Largest compute 5838 load 0.023085 is 19.3% of average load 0.119661 LDB: Average compute 0.001346 is 1.1% of average load 0.119661 LDB: TIME 11701.1 LOAD: AVG 0.119661 MAX 0.16962 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.566 MB LDB: TIME 11701.1 LOAD: AVG 0.119661 MAX 0.16962 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.641 MB LDB: TIME 11701.1 LOAD: AVG 0.119661 MAX 0.16962 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.641 MB LDB: ============== END OF LOAD BALANCING =============== 11701.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11701.1 PRESSURE: 4465000 191.484 88.0209 -292.579 88.0208 -12.0436 -45.5931 -292.58 -45.5926 -116.032 GPRESSURE: 4465000 199.757 114.829 -250.68 69.5973 29.4251 -72.7961 -248.095 -84.3454 -64.9443 PRESSAVG: 4465000 -5.9701 -19.3594 -8.36117 -19.3594 15.8245 -9.67419 -8.36119 -9.67422 -7.73895 GPRESSAVG: 4465000 -5.85462 -19.006 -8.26879 -19.0993 15.9251 -9.84702 -8.66616 -9.60537 -7.72294 TIMING: 4465000 CPU: 11699.5, 0.00258127/step Wall: 11699.5, 0.00258127/step, 3.9687 hours remaining, 208.335938 MB of memory in use. ENERGY: 4465000 600.1462 1822.2288 1713.5384 93.9749 -212492.1422 18418.5019 0.0000 0.0000 34569.0457 -155274.7063 299.8007 -189843.7520 -155184.5310 299.2680 21.1364 54.7458 563616.4713 0.7052 0.7825 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4465000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4465000 WRITING COORDINATES TO RESTART FILE AT STEP 4465000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4465000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4466000 -276.643 12.2284 -30.4004 12.2268 133.921 -40.0698 -30.4016 -40.0707 138.74 GPRESSURE: 4466000 -211.175 -55.317 -122.031 19.7776 127.563 -143.904 -26.6826 -108.304 173.318 PRESSAVG: 4466000 22.2034 13.514 9.535 13.514 -8.26343 -18.4692 9.53502 -18.4691 -9.03926 GPRESSAVG: 4466000 22.4033 13.4227 9.0975 13.0129 -8.2727 -18.226 9.80477 -18.6328 -9.22497 TIMING: 4466000 CPU: 11702.2, 0.00264719/step Wall: 11702.2, 0.00264719/step, 4.06932 hours remaining, 208.406250 MB of memory in use. ENERGY: 4466000 576.6319 1779.3926 1687.9045 101.3288 -212479.0382 18297.7352 0.0000 0.0000 34733.9953 -155302.0499 301.2312 -190036.0453 -155205.1899 299.4131 -1.3276 29.9020 561736.8583 1.6336 1.6352 PRESSURE: 4467000 -28.6478 20.4528 -7.02421 20.453 110.002 -266.571 -7.02436 -266.571 -219.963 GPRESSURE: 4467000 39.9043 -39.992 96.6118 52.3234 99.3927 -202.597 20.0071 -259.245 -174.443 PRESSAVG: 4467000 -23.2944 -13.9523 19.8287 -13.9523 24.6265 -15.1732 19.8286 -15.1731 -21.3205 GPRESSAVG: 4467000 -23.2823 -13.483 19.8241 -13.6903 24.5128 -15.5468 19.7351 -14.673 -21.08 TIMING: 4467000 CPU: 11704.8, 0.00257789/step Wall: 11704.8, 0.00257789/step, 3.96207 hours remaining, 208.406250 MB of memory in use. ENERGY: 4467000 590.8623 1789.8968 1716.2166 103.3954 -211846.6820 18075.9825 0.0000 0.0000 34547.9406 -155022.3878 299.6177 -189570.3284 -154927.4241 300.2117 -46.2028 -11.7153 561950.1793 -6.6628 -6.6165 PRESSURE: 4468000 -108.017 -14.5075 -4.38077 -14.5061 25.6136 73.8286 -4.38106 73.8264 13.0804 GPRESSURE: 4468000 -36.7759 -26.2034 0.0459553 75.2643 54.5157 34.7241 -3.53333 133.286 9.16257 PRESSAVG: 4468000 -10.0492 40.9259 12.568 40.9259 -8.73074 -3.09765 12.568 -3.09768 5.38661 GPRESSAVG: 4468000 -10.0138 40.3521 12.5769 41.3796 -8.63163 -3.10718 12.4685 -3.31601 5.09604 TIMING: 4468000 CPU: 11707.3, 0.00256891/step Wall: 11707.3, 0.00256891/step, 3.94756 hours remaining, 208.406250 MB of memory in use. ENERGY: 4468000 593.5285 1777.1895 1695.6979 95.7112 -212140.8367 18151.3008 0.0000 0.0000 34435.9625 -155391.4463 298.6465 -189827.4088 -155293.9928 299.6266 -23.1077 8.9675 560281.8756 -4.4644 -4.5165 LDB: ============= START OF LOAD BALANCING ============== 11711.3 LDB: ============== END OF LOAD BALANCING =============== 11711.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11711.3 LDB: ============= START OF LOAD BALANCING ============== 11711.5 LDB: Largest compute 5838 load 0.024890 is 20.8% of average load 0.119712 LDB: Average compute 0.001345 is 1.1% of average load 0.119712 LDB: TIME 11711.5 LOAD: AVG 0.119712 MAX 0.167042 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.883 MB LDB: TIME 11711.5 LOAD: AVG 0.119712 MAX 0.167042 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.883 MB LDB: TIME 11711.5 LOAD: AVG 0.119712 MAX 0.167042 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.883 MB LDB: ============== END OF LOAD BALANCING =============== 11711.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11711.5 PRESSURE: 4469000 -73.9027 204.727 -134.459 204.726 -342.15 -82.0463 -134.459 -82.0464 -164.848 GPRESSURE: 4469000 -15.2246 246.065 -104.143 115.828 -370.018 7.62332 -145.752 -88.6693 -105.544 PRESSAVG: 4469000 26.9267 2.75952 -0.346439 2.75955 -29.2589 -9.71741 -0.34643 -9.71739 -1.8732 GPRESSAVG: 4469000 26.9417 3.3769 -0.415535 2.39733 -29.4606 -9.44944 -0.417963 -10.1604 -1.81233 TIMING: 4469000 CPU: 11709.9, 0.00258614/step Wall: 11709.9, 0.00258614/step, 3.97331 hours remaining, 207.691406 MB of memory in use. ENERGY: 4469000 612.8876 1772.3472 1737.7375 109.0548 -212113.9872 17978.8225 0.0000 0.0000 34529.7076 -155373.4299 299.4595 -189903.1375 -155277.0427 298.9608 -193.6336 -163.5954 561272.0579 -1.4018 -1.4437 PRESSURE: 4470000 -58.0862 -24.5959 -21.3132 -24.5956 -139.725 -69.5006 -21.3136 -69.5007 -44.6711 GPRESSURE: 4470000 -68.8403 -27.5963 -145.199 -49.8394 -108.299 -84.0429 -65.0541 -103.426 29.9846 PRESSAVG: 4470000 15.7292 11.3011 5.479 11.301 -6.01119 -44.8074 5.47896 -44.8074 3.55602 GPRESSAVG: 4470000 15.8193 11.1871 5.37337 11.2182 -5.82263 -45.027 5.66162 -44.3862 3.37588 TIMING: 4470000 CPU: 11712.5, 0.00256623/step Wall: 11712.5, 0.00256623/step, 3.94201 hours remaining, 207.894531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4470000 619.6108 1813.8268 1709.7350 108.3034 -212349.9270 18256.8825 0.0000 0.0000 34433.7883 -155407.7801 298.6277 -189841.5684 -155300.3734 299.3104 -80.8273 -49.0517 562865.6523 4.4247 4.4575 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4470000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4470000 WRITING COORDINATES TO RESTART FILE AT STEP 4470000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4470000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4471000 176.182 -156.15 -130.608 -156.149 -92.0524 89.9067 -130.608 89.9073 -153.655 GPRESSURE: 4471000 131.349 -112.227 -157.233 -137.83 -23.098 56.8499 -78.3512 53.0362 -82.1546 PRESSAVG: 4471000 39.8089 -42.2195 -19.2014 -42.2195 -34.3058 -1.72724 -19.2014 -1.72722 1.22827 GPRESSAVG: 4471000 39.7599 -42.6182 -18.935 -42.4267 -34.4362 -1.83794 -19.0327 -1.69612 1.2136 TIMING: 4471000 CPU: 11715.1, 0.00262234/step Wall: 11715.1, 0.00262234/step, 4.02748 hours remaining, 207.894531 MB of memory in use. ENERGY: 4471000 608.9072 1817.7856 1748.7677 109.6192 -212492.4408 18275.1665 0.0000 0.0000 34445.9149 -155486.2797 298.7328 -189932.1946 -155383.2376 299.4245 -23.1748 8.6987 560156.0399 2.2438 2.1791 PRESSURE: 4472000 32.9084 -39.5859 -61.9812 -39.5852 -227.088 169.246 -61.9807 169.246 32.3056 GPRESSURE: 4472000 61.8749 -66.1899 -84.4054 -6.72775 -195.16 144.794 -136.822 235.286 61.0533 PRESSAVG: 4472000 -2.17726 -23.1309 -7.35808 -23.1309 -5.98296 6.08528 -7.35811 6.08527 22.8399 GPRESSAVG: 4472000 -2.40186 -22.9278 -7.71199 -23.0911 -5.90383 6.83786 -7.50337 5.65498 22.8655 TIMING: 4472000 CPU: 11717.7, 0.0025678/step Wall: 11717.7, 0.0025678/step, 3.94299 hours remaining, 207.894531 MB of memory in use. ENERGY: 4472000 613.5915 1816.4524 1715.7158 89.7416 -212482.3968 18293.0974 0.0000 0.0000 34627.9696 -155325.8285 300.3117 -189953.7981 -155235.5375 299.4850 -53.9581 -24.0771 561779.1870 4.8932 4.8533 LDB: ============= START OF LOAD BALANCING ============== 11721.6 LDB: ============== END OF LOAD BALANCING =============== 11721.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11721.6 LDB: ============= START OF LOAD BALANCING ============== 11721.9 LDB: Largest compute 5838 load 0.022559 is 18.9% of average load 0.119637 LDB: Average compute 0.001343 is 1.1% of average load 0.119637 LDB: TIME 11721.9 LOAD: AVG 0.119637 MAX 0.167757 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.91 MB LDB: TIME 11721.9 LOAD: AVG 0.119637 MAX 0.167757 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.91 MB LDB: TIME 11721.9 LOAD: AVG 0.119637 MAX 0.167757 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.91 MB LDB: ============== END OF LOAD BALANCING =============== 11721.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11721.9 PRESSURE: 4473000 -75.7472 6.82566 -51.1513 6.82456 -1.98334 86.5617 -51.1507 86.5611 135.644 GPRESSURE: 4473000 -39.424 -31.9555 5.76412 -9.46899 35.942 74.5537 -95.4303 112.381 154.918 PRESSAVG: 4473000 11.3161 -7.44051 -16.9338 -7.4405 30.2885 20.5844 -16.9338 20.5844 -12.4789 GPRESSAVG: 4473000 11.4613 -7.66944 -16.8075 -6.78789 30.0896 20.8013 -17.3286 20.7935 -12.6044 TIMING: 4473000 CPU: 11720.3, 0.00258102/step Wall: 11720.3, 0.00258102/step, 3.96258 hours remaining, 207.566406 MB of memory in use. ENERGY: 4473000 570.7367 1794.7517 1722.7560 94.6198 -212597.3914 18290.8613 0.0000 0.0000 34707.3989 -155416.2671 301.0006 -190123.6660 -155320.1562 299.0332 19.3046 50.4785 560390.9456 9.7086 9.6488 PRESSURE: 4474000 -81.5191 -27.4447 -134.911 -27.4441 104.825 62.234 -134.912 62.2353 -351.115 GPRESSURE: 4474000 -58.6789 -133.866 -81.2637 77.8717 109.494 87.3293 -85.3631 40.6079 -276.916 PRESSAVG: 4474000 14.6895 -3.21434 4.3105 -3.21432 3.42006 2.19981 4.31047 2.19975 -12.5504 GPRESSAVG: 4474000 14.8392 -3.48979 3.86182 -3.10856 3.0956 2.11567 4.8062 2.05425 -12.5233 TIMING: 4474000 CPU: 11722.8, 0.00257626/step Wall: 11722.8, 0.00257626/step, 3.95456 hours remaining, 207.769531 MB of memory in use. ENERGY: 4474000 605.3256 1819.1049 1722.3635 106.0812 -212325.4057 18191.1343 0.0000 0.0000 34371.0057 -155510.3905 298.0832 -189881.3962 -155426.8665 298.6415 -109.2697 -75.3668 563335.0412 1.8531 1.8038 PRESSURE: 4475000 -221.064 -49.0635 -86.026 -49.0646 142.134 110.739 -86.0266 110.738 -143.515 GPRESSURE: 4475000 -182.979 -117.326 -82.1918 -43.7825 148.701 -20.2463 -144.993 187.357 -81.0225 PRESSAVG: 4475000 -10.2933 -8.61984 -32.8389 -8.61987 17.4325 -7.59568 -32.8389 -7.59575 -23.1135 GPRESSAVG: 4475000 -10.4553 -8.71745 -32.7744 -8.48202 17.4234 -7.74898 -32.9058 -7.28446 -22.9973 TIMING: 4475000 CPU: 11725.4, 0.002584/step Wall: 11725.4, 0.002584/step, 3.96572 hours remaining, 207.769531 MB of memory in use. ENERGY: 4475000 597.4085 1771.6111 1698.4467 106.6470 -212204.4552 18096.1491 0.0000 0.0000 34557.1337 -155377.0591 299.6974 -189934.1927 -155286.0060 299.1349 -74.1484 -38.4335 561827.6107 -5.3248 -5.3431 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4475000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4475000 WRITING COORDINATES TO RESTART FILE AT STEP 4475000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4475000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4476000 -136.908 32.8013 -16.2575 32.8008 -89.5138 -150.625 -16.2566 -150.625 -94.9507 GPRESSURE: 4476000 -105.277 66.3802 11.2504 2.2814 -66.9529 -119.804 -26.1231 -136.292 -58.6052 PRESSAVG: 4476000 2.40128 8.02742 0.687848 8.0274 17.0996 16.2369 0.687828 16.2369 -4.08763 GPRESSAVG: 4476000 2.78366 8.24753 0.634192 7.91658 16.9694 16.5537 0.513238 16.3897 -4.18071 TIMING: 4476000 CPU: 11728, 0.00258926/step Wall: 11728, 0.00258926/step, 3.97308 hours remaining, 207.894531 MB of memory in use. ENERGY: 4476000 594.2448 1811.1391 1703.7930 113.0151 -211801.8547 18014.7724 0.0000 0.0000 34357.0729 -155207.8175 297.9624 -189564.8904 -155115.6746 300.1571 -107.1242 -76.9450 562175.4070 5.1378 5.1908 LDB: ============= START OF LOAD BALANCING ============== 11731.9 LDB: ============== END OF LOAD BALANCING =============== 11731.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11731.9 LDB: ============= START OF LOAD BALANCING ============== 11732.2 LDB: Largest compute 5838 load 0.022430 is 18.8% of average load 0.119620 LDB: Average compute 0.001347 is 1.1% of average load 0.119620 LDB: TIME 11732.2 LOAD: AVG 0.11962 MAX 0.165534 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.949 MB LDB: TIME 11732.2 LOAD: AVG 0.11962 MAX 0.165534 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.949 MB LDB: TIME 11732.2 LOAD: AVG 0.11962 MAX 0.165534 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.949 MB LDB: ============== END OF LOAD BALANCING =============== 11732.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11732.2 PRESSURE: 4477000 175.652 55.5839 -13.9003 55.5842 -147.011 108.756 -13.9006 108.756 255.344 GPRESSURE: 4477000 244.345 19.9775 -68.0718 158.146 -99.9519 97.6354 80.8622 107.492 232.998 PRESSAVG: 4477000 30.5026 -20.8705 4.38631 -20.8705 17.5505 23.3814 4.38631 23.3814 -64.9213 GPRESSAVG: 4477000 30.5171 -20.7079 4.50864 -20.9617 17.7191 22.9051 4.6009 23.4317 -64.9638 TIMING: 4477000 CPU: 11730.6, 0.00258532/step Wall: 11730.6, 0.00258532/step, 3.96631 hours remaining, 209.066406 MB of memory in use. ENERGY: 4477000 590.6355 1765.3867 1731.9215 99.1390 -212449.7892 18364.4113 0.0000 0.0000 34539.4318 -155358.8634 299.5439 -189898.2953 -155264.0287 299.1425 94.6615 125.7970 560526.5923 -5.6227 -5.5759 PRESSURE: 4478000 163.771 7.32881 65.4496 7.32874 181.208 124.883 65.4482 124.884 51.5609 GPRESSURE: 4478000 182.412 -129.189 41.9981 62.5864 216.409 190.596 -1.16683 40.5476 105.065 PRESSAVG: 4478000 -7.33068 20.3256 -6.29232 20.3256 16.1627 -21.5631 -6.29239 -21.5631 -2.83289 GPRESSAVG: 4478000 -7.57396 20.0886 -6.24754 20.4721 16.0258 -21.1536 -6.60675 -21.7045 -2.5052 TIMING: 4478000 CPU: 11733.2, 0.00257873/step Wall: 11733.2, 0.00257873/step, 3.95548 hours remaining, 209.109375 MB of memory in use. ENERGY: 4478000 597.9462 1816.9527 1722.8432 110.6521 -212372.1398 18381.0066 0.0000 0.0000 34724.3968 -155018.3422 301.1480 -189742.7391 -154923.9523 299.6013 132.1801 167.9617 561141.5949 1.9997 1.9822 PRESSURE: 4479000 -251.379 41.6471 31.274 41.6481 -70.3416 48.1263 31.2751 48.1255 -67.9102 GPRESSURE: 4479000 -168.324 19.0595 79.6076 131.261 -54.2761 -25.0374 41.1941 55.337 -61.1427 PRESSAVG: 4479000 -18.6441 5.55544 -2.79564 5.55541 11.0445 -14.0312 -2.79569 -14.0312 10.9678 GPRESSAVG: 4479000 -18.5847 5.55045 -2.76303 5.32256 11.2563 -14.1699 -2.36937 -14.3351 10.7309 TIMING: 4479000 CPU: 11735.7, 0.00257767/step Wall: 11735.7, 0.00257767/step, 3.95315 hours remaining, 209.109375 MB of memory in use. ENERGY: 4479000 606.3692 1857.1701 1726.1463 100.0776 -211692.3049 18020.4243 0.0000 0.0000 34182.5186 -155199.5988 296.4485 -189382.1174 -155112.7634 299.8508 -129.8769 -94.5810 562907.8669 1.1227 1.1342 PRESSURE: 4480000 378.522 -70.0809 -27.1406 -70.0809 167.322 126.369 -27.1387 126.37 -81.9566 GPRESSURE: 4480000 439.367 -136.365 -9.28931 -28.7439 182.769 20.6474 -49.4455 67.9661 -50.881 PRESSAVG: 4480000 10.0647 9.78782 23.8535 9.78782 9.89049 -39.057 23.8535 -39.057 6.69423 GPRESSAVG: 4480000 10.2584 9.70603 24.1645 9.74823 9.86453 -39.3615 23.6106 -38.458 6.50376 TIMING: 4480000 CPU: 11738.3, 0.00257843/step Wall: 11738.3, 0.00257843/step, 3.95359 hours remaining, 209.109375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4480000 645.1340 1778.9476 1723.4137 93.1818 -213001.3891 18608.2426 0.0000 0.0000 34706.1409 -155446.3285 300.9897 -190152.4693 -155355.4491 299.7075 154.6294 190.4185 559830.5047 8.8831 8.8756 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4480000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4480000 WRITING COORDINATES TO RESTART FILE AT STEP 4480000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4480000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 11742.3 LDB: ============== END OF LOAD BALANCING =============== 11742.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11742.3 LDB: ============= START OF LOAD BALANCING ============== 11742.6 LDB: Largest compute 5838 load 0.021829 is 18.3% of average load 0.119591 LDB: Average compute 0.001347 is 1.1% of average load 0.119591 LDB: TIME 11742.6 LOAD: AVG 0.119591 MAX 0.168222 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.566 MB LDB: TIME 11742.6 LOAD: AVG 0.119591 MAX 0.168222 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.566 MB LDB: TIME 11742.6 LOAD: AVG 0.119591 MAX 0.168222 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.566 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11742.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11742.6 PRESSURE: 4481000 300.842 -139.449 113.861 -139.448 238.425 -39.7436 113.86 -39.7436 66.0069 GPRESSURE: 4481000 315.649 34.947 77.2563 -196.496 240.422 -1.40294 169.456 -110.703 144.045 PRESSAVG: 4481000 42.3381 -11.4634 10.5405 -11.4633 -17.966 14.641 10.5404 14.641 -27.3971 GPRESSAVG: 4481000 42.1954 -11.4367 10.3971 -11.85 -18.1077 14.7592 10.2085 14.4256 -27.2699 TIMING: 4481000 CPU: 11741, 0.00264237/step Wall: 11741, 0.00264237/step, 4.0509 hours remaining, 207.824219 MB of memory in use. ENERGY: 4481000 576.4504 1795.3436 1706.4150 97.6907 -212657.6524 18486.9400 0.0000 0.0000 34678.3763 -155316.4364 300.7489 -189994.8127 -155220.2620 298.8462 201.7581 233.3721 561270.1132 -1.0083 -1.0607 PRESSURE: 4482000 -39.3418 19.8465 -220.976 19.8454 -1.66285 -7.06795 -220.976 -7.06807 -76.1853 GPRESSURE: 4482000 -40.9686 -11.8316 -208.656 -0.826283 35.1164 -74.1694 -172.401 22.5296 -8.40556 PRESSAVG: 4482000 35.3727 -5.24852 17.0085 -5.2485 -29.2994 18.0191 17.0085 18.019 -13.151 GPRESSAVG: 4482000 35.4223 -5.37624 16.8983 -4.84397 -29.3151 17.809 16.704 18.1488 -13.2783 TIMING: 4482000 CPU: 11743.5, 0.00257374/step Wall: 11743.5, 0.00257374/step, 3.94497 hours remaining, 208.027344 MB of memory in use. ENERGY: 4482000 617.1702 1772.7845 1737.4982 109.0471 -212482.4910 18355.1784 0.0000 0.0000 34562.9589 -155327.8539 299.7479 -189890.8127 -155228.0440 299.3446 -39.0633 -4.7526 562022.1402 -2.3592 -2.3904 PRESSURE: 4483000 161.144 -184.3 -8.39318 -184.3 11.2943 -120.805 -8.39336 -120.804 -245.746 GPRESSURE: 4483000 228.127 -240.973 34.8709 -107.246 -4.6778 -68.0379 -11.1829 -115.791 -222.005 PRESSAVG: 4483000 1.99114 -21.6496 -9.31403 -21.6496 -15.4814 -0.262749 -9.31406 -0.262756 19.266 GPRESSAVG: 4483000 1.87267 -21.6021 -9.39239 -21.9584 -15.2756 -0.0408022 -8.64725 -0.369064 19.3223 TIMING: 4483000 CPU: 11746.1, 0.0025728/step Wall: 11746.1, 0.0025728/step, 3.94282 hours remaining, 208.027344 MB of memory in use. ENERGY: 4483000 616.2897 1816.9258 1724.1119 116.3032 -212491.6766 18415.5963 0.0000 0.0000 34479.6801 -155322.7696 299.0257 -189802.4497 -155234.8758 298.9067 -24.4358 0.4813 561864.3464 1.9252 1.9731 PRESSURE: 4484000 -224.02 -0.766739 135.57 -0.766996 -230.619 -14.7629 135.57 -14.7632 -56.1997 GPRESSURE: 4484000 -165.799 82.5691 135.091 -32.3248 -219.671 -13.4442 113.692 -114.092 -33.7655 PRESSAVG: 4484000 -11.7618 12.1063 -9.9054 12.1063 41.7371 12.6121 -9.90544 12.6122 -36.5763 GPRESSAVG: 4484000 -11.5262 12.3147 -9.78876 12.5307 41.5935 12.4452 -9.77554 12.4334 -36.5782 TIMING: 4484000 CPU: 11748.7, 0.00257197/step Wall: 11748.7, 0.00257197/step, 3.94084 hours remaining, 208.027344 MB of memory in use. ENERGY: 4484000 595.0473 1779.9808 1730.9917 91.5664 -212147.3802 18074.5366 0.0000 0.0000 34539.3367 -155335.9207 299.5430 -189875.2574 -155244.1014 299.2960 -170.2795 -139.7452 563440.3446 -2.2003 -2.1703 LDB: ============= START OF LOAD BALANCING ============== 11752.6 LDB: ============== END OF LOAD BALANCING =============== 11752.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11752.6 LDB: ============= START OF LOAD BALANCING ============== 11752.9 LDB: Largest compute 5838 load 0.021717 is 18.2% of average load 0.119576 LDB: Average compute 0.001350 is 1.1% of average load 0.119576 LDB: TIME 11752.9 LOAD: AVG 0.119576 MAX 0.167488 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.105 MB LDB: TIME 11752.9 LOAD: AVG 0.119576 MAX 0.167488 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.309 MB LDB: TIME 11752.9 LOAD: AVG 0.119576 MAX 0.167488 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.309 MB LDB: ============== END OF LOAD BALANCING =============== 11752.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11752.9 PRESSURE: 4485000 -311.959 -5.75927 156.317 -5.75785 -78.4969 222.837 156.317 222.838 -158.06 GPRESSURE: 4485000 -265.681 17.4826 202.564 -42.2506 -38.3628 157.238 94.4146 207.065 -154.917 PRESSAVG: 4485000 -7.39382 17.6457 17.1402 17.6457 6.22567 -11.6115 17.1402 -11.6115 7.82047 GPRESSAVG: 4485000 -7.25327 17.9684 17.3378 17.5136 5.89117 -11.6466 16.5918 -11.3477 7.94559 TIMING: 4485000 CPU: 11751.3, 0.00258996/step Wall: 11751.3, 0.00258996/step, 3.96767 hours remaining, 209.101562 MB of memory in use. ENERGY: 4485000 621.0817 1784.0735 1713.6532 92.9476 -212270.3467 18025.3286 0.0000 0.0000 34594.6063 -155438.6558 300.0224 -190033.2621 -155349.6598 299.3145 -182.8389 -152.9869 561654.1984 2.2174 2.1945 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4485000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4485000 WRITING COORDINATES TO RESTART FILE AT STEP 4485000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4485000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4486000 92.0575 165.327 -147.216 165.327 -191.347 -28.6461 -147.216 -28.6463 -95.187 GPRESSURE: 4486000 82.4241 126.486 -142.686 203.629 -160.42 109.717 -210.324 -28.2946 -3.95098 PRESSAVG: 4486000 20.5958 -0.181977 -0.788795 -0.181945 -9.94023 44.6081 -0.788815 44.608 -19.271 GPRESSAVG: 4486000 20.5913 -0.485946 -0.910432 0.137573 -9.93461 45.207 -0.472733 44.4308 -19.3838 TIMING: 4486000 CPU: 11757, 0.00577492/step Wall: 11757, 0.00577492/step, 8.84525 hours remaining, 209.429688 MB of memory in use. ENERGY: 4486000 568.4587 1814.6366 1718.2496 110.1052 -211685.1056 17991.1820 0.0000 0.0000 34276.2800 -155206.1935 297.2617 -189482.4736 -155116.4184 298.9642 -64.8256 -27.3157 561698.3290 -2.8718 -2.9091 PRESSURE: 4487000 -131.129 -47.2905 74.4128 -47.2919 -135.703 136.325 74.4125 136.325 24.1566 GPRESSURE: 4487000 -122.643 -15.652 -107.479 17.6897 -64.708 94.6036 162.527 161.573 33.7464 PRESSAVG: 4487000 35.3366 -13.6816 9.52394 -13.6816 -0.90691 -3.17716 9.52391 -3.17719 -21.4101 GPRESSAVG: 4487000 35.3956 -13.5577 9.71063 -13.9664 -0.908638 -3.49464 9.20018 -3.17284 -21.4055 TIMING: 4487000 CPU: 11759.6, 0.00257931/step Wall: 11759.6, 0.00257931/step, 3.94992 hours remaining, 209.500000 MB of memory in use. ENERGY: 4487000 586.2069 1859.0042 1705.6035 96.4908 -212257.8274 18067.5516 0.0000 0.0000 34577.4857 -155365.4846 299.8739 -189942.9703 -155273.7262 299.7418 -80.8917 -51.2014 561932.1208 4.3399 4.3605 PRESSURE: 4488000 -98.9018 197.16 -41.1821 197.161 338.293 7.29324 -41.1833 7.2947 150.805 GPRESSURE: 4488000 -12.9253 260.09 -41.4765 120.595 383.508 -8.43551 -97.9817 15.2083 116.052 PRESSAVG: 4488000 -18.6638 -15.7501 -16.8648 -15.7501 18.1844 14.4494 -16.8649 14.4494 11.7262 GPRESSAVG: 4488000 -18.995 -16.3103 -16.8834 -15.863 18.4718 14.3943 -16.5124 14.9513 11.6686 TIMING: 4488000 CPU: 11762.2, 0.00258434/step Wall: 11762.2, 0.00258434/step, 3.95692 hours remaining, 209.500000 MB of memory in use. ENERGY: 4488000 587.9804 1823.1698 1733.8483 94.5665 -212624.3610 18384.9692 0.0000 0.0000 34426.7982 -155573.0287 298.5670 -189999.8268 -155483.9853 298.5955 130.0653 162.2115 561566.6091 3.7489 3.7151 LDB: ============= START OF LOAD BALANCING ============== 11766.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 11766.1 LDB: =============== DONE WITH MIGRATION ================ 11766.1 LDB: ============= START OF LOAD BALANCING ============== 11766.4 LDB: Largest compute 5838 load 0.020924 is 17.5% of average load 0.119554 LDB: Average compute 0.001351 is 1.1% of average load 0.119554 LDB: TIME 11766.4 LOAD: AVG 0.119554 MAX 0.166849 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.477 MB LDB: TIME 11766.4 LOAD: AVG 0.119554 MAX 0.166849 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.477 MB LDB: TIME 11766.4 LOAD: AVG 0.119554 MAX 0.166849 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.477 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11766.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11766.4 PRESSURE: 4489000 23.6302 176.694 -35.9579 176.694 23.2485 -128.092 -35.9571 -128.093 70.3826 GPRESSURE: 4489000 58.1572 137.995 -126.867 218.491 79.7381 -170.407 -32.177 -41.89 83.7282 PRESSAVG: 4489000 -17.3172 19.1446 -6.77938 19.1446 32.1357 5.89683 -6.77945 5.89686 -13.8605 GPRESSAVG: 4489000 -17.0981 19.515 -6.40602 19.0147 32.2212 5.94363 -7.03237 5.41902 -14.056 TIMING: 4489000 CPU: 11764.8, 0.0025956/step Wall: 11764.8, 0.0025956/step, 3.97344 hours remaining, 208.269531 MB of memory in use. ENERGY: 4489000 615.5657 1855.7518 1700.6280 93.0508 -212363.8518 18174.6365 0.0000 0.0000 34616.3201 -155307.8989 300.2107 -189924.2189 -155217.0790 299.3940 39.0871 73.8745 559541.7857 0.3193 0.3557 PRESSURE: 4490000 -25.6959 -49.2954 17.7843 -49.2947 -140.879 -15.8368 17.7844 -15.8351 145.065 GPRESSURE: 4490000 12.0256 -59.237 48.2775 -26.7933 -139.163 -31.6183 14.3464 -19.4497 208.148 PRESSAVG: 4490000 10.2782 9.31738 -12.4796 9.31741 -28.1853 -39.3541 -12.4795 -39.3541 22.8216 GPRESSAVG: 4490000 10.1094 9.43218 -13.1503 9.05694 -28.4849 -39.2268 -12.4042 -39.1765 23.0351 TIMING: 4490000 CPU: 11767.4, 0.00257679/step Wall: 11767.4, 0.00257679/step, 3.94392 hours remaining, 208.679688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4490000 631.6729 1808.1345 1719.9027 93.9923 -212308.1022 18329.1169 0.0000 0.0000 34644.6816 -155080.6013 300.4566 -189725.2829 -154991.1084 298.9616 -7.1702 27.0034 563135.7260 1.6382 1.5532 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4490000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4490000 WRITING COORDINATES TO RESTART FILE AT STEP 4490000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4490000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4491000 -191.795 147.726 58.38 147.728 -210.737 4.66956 58.3802 4.66907 10.8797 GPRESSURE: 4491000 -202.965 224.633 102.93 40.1271 -217.11 17.9673 19.1243 -60.2471 125.88 PRESSAVG: 4491000 -11.2217 -23.5187 0.965958 -23.5186 -22.1723 17.9701 0.965919 17.9701 40.6418 GPRESSAVG: 4491000 -11.2893 -23.5407 1.35311 -23.5856 -22.4116 17.8599 0.619382 17.7762 40.7499 TIMING: 4491000 CPU: 11770, 0.00258789/step Wall: 11770, 0.00258789/step, 3.96019 hours remaining, 208.804688 MB of memory in use. ENERGY: 4491000 618.7918 1843.7026 1746.7304 92.3523 -212263.7986 18261.5229 0.0000 0.0000 34505.3194 -155195.3791 299.2480 -189700.6985 -155098.6398 299.9316 -130.5508 -98.0650 562830.8582 2.4159 2.3497 PRESSURE: 4492000 -242.012 -52.676 16.2195 -52.6751 248.96 137.999 16.2195 137.998 154.945 GPRESSURE: 4492000 -214.58 -29.1193 -39.1279 -95.7176 326.393 140.335 62.3087 147.747 156.93 PRESSAVG: 4492000 -9.60836 13.3895 2.33298 13.3894 5.44738 35.4703 2.33299 35.4703 8.15153 GPRESSAVG: 4492000 -9.56694 13.3537 2.20761 13.6787 5.78966 35.447 3.0345 35.0718 8.05249 TIMING: 4492000 CPU: 11772.6, 0.00258408/step Wall: 11772.6, 0.00258408/step, 3.95365 hours remaining, 209.007812 MB of memory in use. ENERGY: 4492000 614.7643 1796.5831 1730.2849 103.9296 -212402.2166 18314.0793 0.0000 0.0000 34717.3189 -155125.2565 301.0866 -189842.5754 -155032.1774 300.3582 53.9643 89.5808 561152.4801 1.3302 1.4251 LDB: ============= START OF LOAD BALANCING ============== 11776.5 LDB: ============== END OF LOAD BALANCING =============== 11776.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11776.5 LDB: ============= START OF LOAD BALANCING ============== 11776.7 LDB: Largest compute 5838 load 0.021142 is 17.7% of average load 0.119561 LDB: Average compute 0.001351 is 1.1% of average load 0.119561 LDB: TIME 11776.7 LOAD: AVG 0.119561 MAX 0.164967 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.496 MB LDB: TIME 11776.7 LOAD: AVG 0.119561 MAX 0.164967 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.574 MB LDB: TIME 11776.7 LOAD: AVG 0.119561 MAX 0.164967 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.574 MB LDB: ============== END OF LOAD BALANCING =============== 11776.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11776.8 PRESSURE: 4493000 77.8556 245.164 -43.8276 245.163 -74.7475 25.8802 -43.8283 25.8792 -50.6468 GPRESSURE: 4493000 145.786 220.938 -37.5282 196.293 -103.009 55.5925 -85.8585 -5.7345 -1.4767 PRESSAVG: 4493000 20.6443 -3.94619 7.46064 -3.94619 -11.3524 -4.00377 7.46062 -4.00376 -10.5537 GPRESSAVG: 4493000 20.6504 -4.29186 7.67124 -3.83672 -11.4781 -3.88903 7.2447 -3.72504 -10.2508 TIMING: 4493000 CPU: 11775.1, 0.00258948/step Wall: 11775.1, 0.00258948/step, 3.96118 hours remaining, 207.566406 MB of memory in use. ENERGY: 4493000 600.2017 1776.2968 1712.5452 119.2710 -212146.3211 18175.2548 0.0000 0.0000 34721.4044 -155041.3471 301.1220 -189762.7516 -154948.9374 299.7939 -15.8462 13.7666 561505.4339 -0.4206 -0.3595 PRESSURE: 4494000 -41.1708 115.012 20.6305 115.012 -331.543 -129.437 20.6301 -129.439 -158.851 GPRESSURE: 4494000 -35.9587 44.5621 33.2456 118.599 -240.044 -103.023 -28.8669 -92.3375 -162.056 PRESSAVG: 4494000 -5.10778 -4.2471 9.24002 -4.24712 18.0232 -19.5985 9.23999 -19.5985 -14.8737 GPRESSAVG: 4494000 -4.76639 -4.26988 9.37958 -3.92368 18.1544 -19.5469 9.11935 -19.7667 -15.2029 TIMING: 4494000 CPU: 11777.7, 0.00257056/step Wall: 11777.7, 0.00257056/step, 3.93152 hours remaining, 207.566406 MB of memory in use. ENERGY: 4494000 625.6725 1784.2443 1720.7592 90.7392 -212106.8143 17996.2818 0.0000 0.0000 34675.2362 -155213.8811 300.7216 -189889.1173 -155121.3230 299.8803 -177.1882 -146.0195 562894.7171 -0.6528 -0.6050 PRESSURE: 4495000 154.66 -168.279 140.406 -168.28 58.5874 -99.384 140.406 -99.3848 -212.913 GPRESSURE: 4495000 144.059 -167.527 170.291 -131.635 70.1035 -115.354 25.5606 -28.6148 -116.435 PRESSAVG: 4495000 0.490586 -7.67016 -8.66879 -7.67017 13.3876 -14.2323 -8.66879 -14.2323 -3.96874 GPRESSAVG: 4495000 0.288375 -7.13671 -8.76549 -7.79949 13.3141 -14.5136 -8.5924 -14.0304 -3.836 TIMING: 4495000 CPU: 11780.3, 0.0025744/step Wall: 11780.3, 0.0025744/step, 3.93668 hours remaining, 207.769531 MB of memory in use. ENERGY: 4495000 582.5269 1758.0043 1724.9493 108.3681 -212286.7254 18229.1044 0.0000 0.0000 34732.6114 -155151.1610 301.2192 -189883.7725 -155058.9978 299.8202 0.1114 32.5759 562042.1325 3.3031 3.2555 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4495000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4495000 WRITING COORDINATES TO RESTART FILE AT STEP 4495000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4495000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4496000 296.233 97.0312 86.4708 97.0324 238.921 70.6362 86.4699 70.6362 96.812 GPRESSURE: 4496000 263.69 126.201 108.638 58.2492 344.917 4.63308 24.1752 53.8866 131.713 PRESSAVG: 4496000 -10.483 19.3856 -17.6305 19.3856 17.7597 -5.89106 -17.6305 -5.89102 5.79918 GPRESSAVG: 4496000 -10.713 19.0832 -17.3644 19.7188 17.9843 -5.96226 -17.7106 -5.60653 5.49614 TIMING: 4496000 CPU: 11783, 0.00266561/step Wall: 11783, 0.00266561/step, 4.07542 hours remaining, 207.769531 MB of memory in use. ENERGY: 4496000 605.2148 1775.9175 1718.9173 91.7984 -212474.1783 18341.2127 0.0000 0.0000 34498.4334 -155442.6843 299.1883 -189941.1177 -155345.3487 299.5562 210.6553 246.7731 560135.9946 4.3586 4.2558 LDB: ============= START OF LOAD BALANCING ============== 11786.9 LDB: ============== END OF LOAD BALANCING =============== 11786.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11786.9 LDB: ============= START OF LOAD BALANCING ============== 11787.1 LDB: Largest compute 5838 load 0.021154 is 17.7% of average load 0.119518 LDB: Average compute 0.001352 is 1.1% of average load 0.119518 LDB: TIME 11787.1 LOAD: AVG 0.119518 MAX 0.166913 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.566 MB LDB: TIME 11787.1 LOAD: AVG 0.119518 MAX 0.166913 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.566 MB LDB: TIME 11787.1 LOAD: AVG 0.119518 MAX 0.166913 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.566 MB LDB: ============== END OF LOAD BALANCING =============== 11787.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11787.2 PRESSURE: 4497000 -115.053 -88.8078 228.448 -88.8075 119.42 21.8585 228.448 21.8581 -343.045 GPRESSURE: 4497000 -86.7354 -13.0362 186.929 -146.644 108.892 127.106 228.181 -29.4481 -272.116 PRESSAVG: 4497000 -2.52622 -11.5293 8.92905 -11.5292 -30.1629 3.4482 8.92901 3.44825 38.5805 GPRESSAVG: 4497000 -2.35861 -10.9528 8.56657 -11.7497 -30.1896 4.04647 9.22853 3.18585 38.5063 TIMING: 4497000 CPU: 11785.5, 0.00258652/step Wall: 11785.5, 0.00258652/step, 3.95378 hours remaining, 207.824219 MB of memory in use. ENERGY: 4497000 633.1433 1780.1804 1706.6692 95.7430 -212566.6385 18321.7122 0.0000 0.0000 34265.8728 -155763.3177 297.1714 -190029.1905 -155666.6299 298.4482 -112.8927 -83.3198 562128.7686 1.9638 1.9861 PRESSURE: 4498000 -95.8671 -70.6029 188.298 -70.6041 153.353 79.173 188.298 79.1713 75.0335 GPRESSURE: 4498000 -45.0338 -59.2897 246.675 -37.2762 201.292 100.022 142.263 41.4367 74.7304 PRESSAVG: 4498000 -31.6144 -25.9336 26.6423 -25.9336 24.8469 37.9529 26.6423 37.9529 9.06758 GPRESSAVG: 4498000 -31.6832 -26.0365 26.8289 -26.254 24.7509 37.9944 26.0613 37.1803 9.22469 TIMING: 4498000 CPU: 11788.1, 0.00256834/step Wall: 11788.1, 0.00256834/step, 3.92529 hours remaining, 208.093750 MB of memory in use. ENERGY: 4498000 598.1020 1751.9744 1758.9962 102.9974 -212795.9797 18295.3815 0.0000 0.0000 34624.3467 -155664.1815 300.2803 -190288.5282 -155569.1951 297.8582 44.1730 76.9960 560898.6568 0.7667 0.7641 PRESSURE: 4499000 21.7028 -23.752 -230.77 -23.7517 11.0585 -6.87552 -230.769 -6.877 80.4499 GPRESSURE: 4499000 72.2049 -33.9848 -214.024 38.7618 31.4551 52.0644 -278.604 7.98583 94.2686 PRESSAVG: 4499000 38.5073 -35.5175 1.62017 -35.5175 -29.9015 11.9557 1.62013 11.9557 8.59707 GPRESSAVG: 4499000 38.4118 -35.4532 1.39256 -34.9758 -30.1264 11.9335 1.78273 12.017 8.83098 TIMING: 4499000 CPU: 11790.7, 0.00256529/step Wall: 11790.7, 0.00256529/step, 3.91991 hours remaining, 208.093750 MB of memory in use. ENERGY: 4499000 588.9281 1794.5446 1708.6277 116.0677 -212320.5704 18338.1995 0.0000 0.0000 34512.0772 -155262.1256 299.3066 -189774.2028 -155172.5110 299.2049 37.7371 65.9762 561778.8749 5.7343 5.7055 PRESSURE: 4500000 120.763 96.3085 -51.0535 96.3084 125.76 151.465 -51.0536 151.466 -225.259 GPRESSURE: 4500000 119.404 63.7177 67.4019 128.795 156.639 167.705 -27.0092 130.467 -166.409 PRESSAVG: 4500000 6.14314 4.68885 4.91153 4.68887 15.5613 11.9188 4.91145 11.9189 -31.6126 GPRESSAVG: 4500000 5.99582 4.90979 4.82706 4.35161 15.8093 12.0141 4.74388 12.2086 -31.4711 TIMING: 4500000 CPU: 11793.2, 0.00256808/step Wall: 11793.2, 0.00256808/step, 3.92346 hours remaining, 208.093750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4500000 622.2739 1805.0215 1702.4164 104.8230 -212281.6471 18399.3271 0.0000 0.0000 34410.4256 -155237.3596 298.4251 -189647.7852 -155147.6577 300.0409 7.0881 36.5447 562467.2781 -3.3027 -3.2220 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4500000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4500000 WRITING COORDINATES TO RESTART FILE AT STEP 4500000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4500000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 11797.2 LDB: ============== END OF LOAD BALANCING =============== 11797.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11797.2 LDB: ============= START OF LOAD BALANCING ============== 11797.4 LDB: Largest compute 5838 load 0.021762 is 18.2% of average load 0.119599 LDB: Average compute 0.001345 is 1.1% of average load 0.119599 LDB: TIME 11797.5 LOAD: AVG 0.119599 MAX 0.165319 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.945 MB LDB: TIME 11797.5 LOAD: AVG 0.119599 MAX 0.165319 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.945 MB LDB: TIME 11797.5 LOAD: AVG 0.119599 MAX 0.165319 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.945 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11797.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11797.5 PRESSURE: 4501000 -76.5075 124.992 32.033 124.992 -65.7683 88.468 32.0333 88.4688 80.2014 GPRESSURE: 4501000 -73.9507 -49.0195 75.1634 218.087 -10.1608 135.808 -6.49766 99.6366 123.136 PRESSAVG: 4501000 14.4192 -19.9212 4.48324 -19.9212 -1.38079 -7.32168 4.48326 -7.32171 -7.05302 GPRESSAVG: 4501000 14.6124 -20.1746 4.85334 -20.1516 -1.5429 -7.28399 4.50347 -7.57718 -6.96194 TIMING: 4501000 CPU: 11795.8, 0.00260101/step Wall: 11795.8, 0.00260101/step, 3.97304 hours remaining, 207.679688 MB of memory in use. ENERGY: 4501000 608.6284 1797.6027 1721.3254 93.0052 -212792.2811 18463.4602 0.0000 0.0000 34452.4274 -155655.8317 298.7893 -190108.2591 -155561.9084 299.4564 -20.6915 13.0081 562415.3732 1.9951 2.0358 PRESSURE: 4502000 -100.366 25.1098 -148.91 25.1103 -231.009 -26.6814 -148.908 -26.6813 -156.498 GPRESSURE: 4502000 -70.3624 -26.1488 -107.003 -11.3096 -242.71 -86.9424 -113.487 25.452 -72.765 PRESSAVG: 4502000 30.1222 9.02018 -3.38083 9.02018 -9.50062 -0.261066 -3.38081 -0.261067 -16.2502 GPRESSAVG: 4502000 29.9812 8.82954 -3.61348 9.48078 -9.31027 -0.692064 -3.03394 0.12615 -16.5427 TIMING: 4502000 CPU: 11798.4, 0.00256803/step Wall: 11798.4, 0.00256803/step, 3.92195 hours remaining, 207.679688 MB of memory in use. ENERGY: 4502000 584.8156 1833.2831 1713.0796 98.8267 -211745.0676 17760.0547 0.0000 0.0000 34553.9037 -155201.1042 299.6694 -189755.0079 -155103.2069 299.2135 -162.6242 -128.6124 562710.5163 1.4571 1.3761 PRESSURE: 4503000 92.5235 293.691 -36.0879 293.692 -147.991 -6.80482 -36.0868 -6.80493 -123.664 GPRESSURE: 4503000 161.176 194.811 -40.2486 329.953 -110.86 8.14665 -3.94653 -11.7357 -122.119 PRESSAVG: 4503000 62.8354 17.4996 -29.5554 17.4996 21.603 26.1333 -29.5554 26.1333 -71.1815 GPRESSAVG: 4503000 62.7674 17.6703 -29.5783 17.226 21.2643 26.2373 -30.0001 25.6923 -70.8523 TIMING: 4503000 CPU: 11801, 0.00256805/step Wall: 11801, 0.00256805/step, 3.92128 hours remaining, 207.882812 MB of memory in use. ENERGY: 4503000 582.8984 1773.0435 1753.6761 105.7390 -212147.2413 18178.0093 0.0000 0.0000 34813.8736 -154940.0013 301.9240 -189753.8750 -154851.9360 299.7004 -59.7104 -23.9341 563835.1402 4.4189 4.3931 PRESSURE: 4504000 -55.9344 -41.8424 -28.7579 -41.8416 -344.148 -32.7834 -28.7594 -32.7857 -259.452 GPRESSURE: 4504000 -36.4473 -65.9836 -73.2594 -1.28887 -325.354 -72.608 25.0004 -13.5386 -188.111 PRESSAVG: 4504000 0.871602 7.88417 -26.364 7.88417 -5.94716 6.58296 -26.3641 6.58296 -6.94845 GPRESSAVG: 4504000 0.880326 7.77001 -26.5739 8.04601 -5.93797 6.76851 -25.8518 6.44527 -7.13327 TIMING: 4504000 CPU: 11803.5, 0.00257033/step Wall: 11803.5, 0.00257033/step, 3.92403 hours remaining, 207.882812 MB of memory in use. ENERGY: 4504000 607.7446 1758.4901 1701.0143 96.9833 -211617.7113 17780.8207 0.0000 0.0000 34717.2326 -154955.4257 301.0858 -189672.6583 -154856.8208 300.1235 -219.8446 -183.3042 561498.9130 -4.0080 -4.0636 LDB: ============= START OF LOAD BALANCING ============== 11807.5 LDB: ============== END OF LOAD BALANCING =============== 11807.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11807.5 LDB: ============= START OF LOAD BALANCING ============== 11807.7 LDB: Largest compute 5838 load 0.021800 is 18.2% of average load 0.119572 LDB: Average compute 0.001350 is 1.1% of average load 0.119572 LDB: TIME 11807.7 LOAD: AVG 0.119572 MAX 0.16423 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.137 MB LDB: TIME 11807.7 LOAD: AVG 0.119572 MAX 0.16423 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.211 MB LDB: TIME 11807.7 LOAD: AVG 0.119572 MAX 0.16423 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.211 MB LDB: ============== END OF LOAD BALANCING =============== 11807.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11807.7 PRESSURE: 4505000 193.669 19.9102 88.6191 19.9108 30.3118 105.799 88.6186 105.799 183.053 GPRESSURE: 4505000 250.046 -10.3041 29.7051 83.9561 70.2279 62.6116 111.622 158.546 182.063 PRESSAVG: 4505000 -7.66428 -1.63756 22.4199 -1.63755 -15.3124 13.4515 22.4199 13.4516 14.4466 GPRESSAVG: 4505000 -7.7031 -1.29133 22.4668 -1.58935 -15.3138 13.677 22.1782 13.4221 14.4465 TIMING: 4505000 CPU: 11806.1, 0.00258625/step Wall: 11806.1, 0.00258625/step, 3.94762 hours remaining, 208.718750 MB of memory in use. ENERGY: 4505000 558.0120 1736.1763 1704.1948 105.6484 -211909.0684 18212.1965 0.0000 0.0000 34515.8210 -155077.0194 299.3391 -189592.8404 -154982.0884 300.2565 135.6779 167.4457 561627.9737 -2.8433 -2.8568 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4505000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4505000 WRITING COORDINATES TO RESTART FILE AT STEP 4505000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4505000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4506000 -81.0109 -15.399 13.1559 -15.4 -172.745 -87.1391 13.1558 -87.1389 294.659 GPRESSURE: 4506000 -67.4897 109.254 -97.3437 -138.09 -107.646 -38.9919 134.619 -193.849 306.736 PRESSAVG: 4506000 -18.0769 -6.67145 12.2786 -6.67143 -5.68826 24.2001 12.2785 24.2 26.849 GPRESSAVG: 4506000 -18.3002 -6.74981 11.876 -6.63889 -5.49072 24.4317 12.1236 24.214 26.8254 TIMING: 4506000 CPU: 11808.7, 0.0025935/step Wall: 11808.7, 0.0025935/step, 3.95797 hours remaining, 208.921875 MB of memory in use. ENERGY: 4506000 588.9542 1776.1091 1683.4440 108.7544 -212192.6210 18243.2218 0.0000 0.0000 34857.2710 -154934.8667 302.3003 -189792.1376 -154843.3768 300.1649 13.6343 43.8667 562383.2583 1.0279 1.0115 PRESSURE: 4507000 -95.7006 -112.325 249.797 -112.327 -252.863 -114.865 249.796 -114.863 -326.269 GPRESSURE: 4507000 -39.4098 -117.716 278.102 -122.84 -251.175 -89.618 249.608 -96.1092 -291.442 PRESSAVG: 4507000 -15.1757 14.6211 8.44843 14.6212 28.4074 17.6189 8.44842 17.6189 8.95744 GPRESSAVG: 4507000 -15.0993 14.9437 8.91483 14.319 28.5519 17.111 8.23855 17.6883 8.78819 TIMING: 4507000 CPU: 11811.3, 0.00256791/step Wall: 11811.3, 0.00256791/step, 3.91821 hours remaining, 208.921875 MB of memory in use. ENERGY: 4507000 603.9507 1778.6592 1682.9591 106.1426 -212146.4899 18081.7567 0.0000 0.0000 34514.9388 -155378.0829 299.3314 -189893.0217 -155286.8471 300.0861 -224.9443 -194.0091 563008.7841 7.3964 7.4136 PRESSURE: 4508000 43.7709 162.328 -84.2829 162.327 134.141 67.0921 -84.2824 67.0936 177.293 GPRESSURE: 4508000 94.8598 77.4475 -65.6588 152.628 133.02 113.427 -118.277 27.174 229.069 PRESSAVG: 4508000 -21.9535 25.838 33.9807 25.8379 18.5765 -14.101 33.9807 -14.101 7.08992 GPRESSAVG: 4508000 -21.6842 25.573 34.1447 25.9016 18.1483 -13.6174 33.8611 -14.1233 7.06956 TIMING: 4508000 CPU: 11813.9, 0.00257229/step Wall: 11813.9, 0.00257229/step, 3.92418 hours remaining, 208.980469 MB of memory in use. ENERGY: 4508000 602.4314 1815.0450 1703.2840 92.1660 -212326.0364 18510.9917 0.0000 0.0000 34528.9709 -155073.1474 299.4531 -189602.1182 -154986.6173 298.9946 118.4019 152.3163 563079.3196 1.2377 1.1779 LDB: ============= START OF LOAD BALANCING ============== 11817.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 11817.8 LDB: =============== DONE WITH MIGRATION ================ 11817.8 LDB: ============= START OF LOAD BALANCING ============== 11818.1 LDB: Largest compute 5838 load 0.024074 is 20.1% of average load 0.119533 LDB: Average compute 0.001345 is 1.1% of average load 0.119533 LDB: TIME 11818.1 LOAD: AVG 0.119533 MAX 0.162603 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.465 MB LDB: TIME 11818.1 LOAD: AVG 0.119533 MAX 0.162603 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.609 MB LDB: TIME 11818.1 LOAD: AVG 0.119533 MAX 0.162603 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.609 MB LDB: ============== END OF LOAD BALANCING =============== 11818.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11818.1 PRESSURE: 4509000 89.0242 83.1266 17.6153 83.1265 -188.637 20.0411 17.6161 20.0434 150.406 GPRESSURE: 4509000 114.909 123.234 124.434 88.2557 -171.204 45.2734 6.78153 -15.1247 205.096 PRESSAVG: 4509000 5.90908 11.1402 23.907 11.1402 39.1043 -19.6426 23.907 -19.6425 -50.1299 GPRESSAVG: 4509000 5.84901 11.1922 23.818 11.1704 39.0822 -20.0766 23.7266 -19.648 -50.3542 TIMING: 4509000 CPU: 11816.5, 0.00258497/step Wall: 11816.5, 0.00258497/step, 3.9428 hours remaining, 208.597656 MB of memory in use. ENERGY: 4509000 597.6028 1834.1490 1711.4511 105.6704 -212498.8148 18293.2188 0.0000 0.0000 34280.4008 -155676.3219 297.2974 -189956.7226 -155576.5557 298.7022 16.9312 49.6002 560637.6730 -1.7055 -1.8077 PRESSURE: 4510000 165.305 -10.6594 142.177 -10.6587 48.3998 -45.0725 142.177 -45.0713 97.9276 GPRESSURE: 4510000 216.216 -71.2913 135.339 -70.5841 79.3894 -37.1749 160.175 -30.4414 112.817 PRESSAVG: 4510000 -30.6075 23.907 -14.316 23.9071 47.1657 -10.799 -14.316 -10.799 -17.5462 GPRESSAVG: 4510000 -30.8872 23.8601 -14.4689 24.0262 47.0407 -10.5653 -14.1829 -10.7969 -17.4428 TIMING: 4510000 CPU: 11819, 0.00257584/step Wall: 11819, 0.00257584/step, 3.92816 hours remaining, 208.800781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4510000 593.1829 1842.6018 1720.7000 98.3253 -212640.5955 18621.0886 0.0000 0.0000 34476.4250 -155288.2719 298.9974 -189764.6969 -155195.6545 299.2267 103.8775 136.1407 562498.9966 -0.3293 -0.4298 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4510000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4510000 WRITING COORDINATES TO RESTART FILE AT STEP 4510000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4510000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4511000 -101.804 71.514 -1.49586 71.5139 -202.188 146.987 -1.49636 146.986 229.849 GPRESSURE: 4511000 -84.3753 129.091 -52.7635 77.5911 -186.561 107.04 74.2052 188.395 289.791 PRESSAVG: 4511000 22.8725 24.6779 18.3137 24.6779 -33.67 -24.8962 18.3137 -24.8962 15.431 GPRESSAVG: 4511000 23.005 24.642 18.0223 24.794 -33.7091 -25.4589 17.9137 -24.8749 15.121 TIMING: 4511000 CPU: 11821.7, 0.00262445/step Wall: 11821.7, 0.00262445/step, 4.00156 hours remaining, 208.800781 MB of memory in use. ENERGY: 4511000 577.7525 1815.7681 1707.4060 104.9444 -212575.4861 18393.9843 0.0000 0.0000 34464.9629 -155510.6678 298.8980 -189975.6308 -155409.8485 299.6474 -24.7144 6.2849 563092.4112 1.5445 1.4723 PRESSURE: 4512000 -73.8002 -25.4388 117.988 -25.4383 256.082 36.3436 117.988 36.3445 114.735 GPRESSURE: 4512000 37.6817 -13.3985 126.513 -110.112 244.661 0.284809 120.354 24.5115 128.427 PRESSAVG: 4512000 0.0647693 -5.87651 33.3076 -5.87646 -24.4971 -17.1998 33.3076 -17.1999 42.8073 GPRESSAVG: 4512000 -0.183804 -5.76003 33.1524 -6.07237 -24.672 -16.6624 33.7728 -17.5216 43.238 TIMING: 4512000 CPU: 11824.2, 0.0025777/step Wall: 11824.2, 0.0025777/step, 3.92956 hours remaining, 208.867188 MB of memory in use. ENERGY: 4512000 605.6362 1809.4749 1693.4025 107.8488 -212415.7151 18364.6186 0.0000 0.0000 34229.1467 -155605.5874 296.8529 -189834.7341 -155516.7485 298.7853 99.0058 136.9234 560363.2848 6.1250 6.1274 LDB: ============= START OF LOAD BALANCING ============== 11828.2 LDB: ============== END OF LOAD BALANCING =============== 11828.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11828.2 LDB: ============= START OF LOAD BALANCING ============== 11828.4 LDB: Largest compute 5838 load 0.022196 is 18.6% of average load 0.119609 LDB: Average compute 0.001350 is 1.1% of average load 0.119609 LDB: TIME 11828.4 LOAD: AVG 0.119609 MAX 0.165157 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 210.707 MB LDB: TIME 11828.4 LOAD: AVG 0.119609 MAX 0.165157 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.91 MB LDB: TIME 11828.4 LOAD: AVG 0.119609 MAX 0.165157 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.91 MB LDB: ============== END OF LOAD BALANCING =============== 11828.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11828.4 PRESSURE: 4513000 168.88 13.66 24.0228 13.6591 16.2639 -56.7556 24.0222 -56.7578 -299.509 GPRESSURE: 4513000 151.259 126.87 46.3013 -13.4829 98.5906 -16.7112 0.0913516 -47.7232 -260.187 PRESSAVG: 4513000 31.9877 4.34986 -4.38641 4.34987 -31.5645 -24.2999 -4.38637 -24.2999 -2.79978 GPRESSAVG: 4513000 32.173 4.50021 -4.0381 4.95983 -31.3236 -24.2379 -5.15992 -24.4994 -3.32341 TIMING: 4513000 CPU: 11826.8, 0.00258588/step Wall: 11826.8, 0.00258588/step, 3.94131 hours remaining, 210.070312 MB of memory in use. ENERGY: 4513000 608.3284 1775.0245 1719.0924 91.9961 -212169.4046 18194.9567 0.0000 0.0000 34304.3522 -155475.6544 297.5051 -189780.0066 -155389.6536 298.8327 -38.1218 -3.4458 562396.5130 -0.7922 -0.8247 PRESSURE: 4514000 16.4676 90.2686 109.326 90.2678 21.9303 -114.168 109.326 -114.169 -200.705 GPRESSURE: 4514000 129.96 197.284 85.5295 37.845 -10.8338 -16.1554 156.524 -100.926 -165.016 PRESSAVG: 4514000 -46.0562 19.385 9.57282 19.385 12.3469 -12.299 9.57283 -12.299 35.6122 GPRESSAVG: 4514000 -46.2031 19.7339 9.5453 19.0891 12.4413 -12.6619 9.76264 -12.1682 35.5846 TIMING: 4514000 CPU: 11829.4, 0.00256462/step Wall: 11829.4, 0.00256462/step, 3.9082 hours remaining, 210.070312 MB of memory in use. ENERGY: 4514000 604.4884 1724.3442 1735.2736 103.0447 -212388.0739 18212.4623 0.0000 0.0000 34473.7588 -155534.7020 298.9743 -190008.4608 -155438.8907 298.9763 -54.1022 -15.2967 560739.4911 0.6343 0.6076 PRESSURE: 4515000 -228.291 -13.212 -104.986 -13.213 -273.105 1.57515 -104.986 1.5745 -76.1189 GPRESSURE: 4515000 -202.395 18.1767 -86.6248 -58.1447 -263.405 47.4587 -23.82 -39.4894 -2.38842 PRESSAVG: 4515000 -26.7177 19.1476 -0.50717 19.1476 19.9596 -25.461 -0.507151 -25.461 -2.91131 GPRESSAVG: 4515000 -26.5608 18.8691 -0.264325 18.983 19.8997 -25.2394 -0.45108 -25.5135 -2.74668 TIMING: 4515000 CPU: 11832, 0.00257408/step Wall: 11832, 0.00257408/step, 3.9219 hours remaining, 210.203125 MB of memory in use. ENERGY: 4515000 617.9818 1797.3429 1738.7378 104.6792 -212101.2606 17911.5478 0.0000 0.0000 34383.8574 -155547.1137 298.1946 -189930.9711 -155451.7321 298.5239 -192.5049 -156.0629 561657.4150 -3.2231 -3.1359 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4515000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4515000 WRITING COORDINATES TO RESTART FILE AT STEP 4515000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4515000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4516000 -113.796 -124.969 -19.4139 -124.969 -139.241 30.6561 -19.415 30.6557 55.277 GPRESSURE: 4516000 -81.2038 -175.725 -54.4852 -143.136 -90.008 117.591 -22.9011 -1.65643 70.6171 PRESSAVG: 4516000 -31.6978 12.6208 8.56098 12.6208 -15.316 -53.2405 8.56092 -53.2405 45.0461 GPRESSAVG: 4516000 -31.6854 12.491 8.62262 12.7407 -15.0715 -52.7515 8.52084 -53.2992 44.8599 TIMING: 4516000 CPU: 11834.6, 0.00260746/step Wall: 11834.6, 0.00260746/step, 3.97203 hours remaining, 210.328125 MB of memory in use. ENERGY: 4516000 598.3295 1826.6874 1716.2695 106.0713 -212799.4469 18443.2111 0.0000 0.0000 34480.7688 -155628.1094 299.0351 -190108.8782 -155543.5566 299.2576 -65.9200 -33.5316 562434.5842 -0.6559 -0.6323 LDB: ============= START OF LOAD BALANCING ============== 11838.5 LDB: ============== END OF LOAD BALANCING =============== 11838.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11838.5 LDB: ============= START OF LOAD BALANCING ============== 11838.7 LDB: Largest compute 5838 load 0.022459 is 18.8% of average load 0.119592 LDB: Average compute 0.001350 is 1.1% of average load 0.119592 LDB: TIME 11838.8 LOAD: AVG 0.119592 MAX 0.164645 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.055 MB LDB: TIME 11838.8 LOAD: AVG 0.119592 MAX 0.164645 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.168 MB LDB: TIME 11838.8 LOAD: AVG 0.119592 MAX 0.164645 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.168 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11838.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11838.8 PRESSURE: 4517000 -112.511 29.509 -10.945 29.5093 84.4008 -168.004 -10.9451 -168.004 269.219 GPRESSURE: 4517000 -65.0459 136.73 -20.6958 -5.41494 154.421 -115.293 51.4342 -239.437 248.993 PRESSAVG: 4517000 18.4749 7.64233 -11.8853 7.64233 -29.3688 13.9984 -11.8853 13.9984 18.0181 GPRESSAVG: 4517000 18.5946 8.00306 -12.1523 8.15908 -29.4007 13.4385 -11.8871 14.0257 17.8077 TIMING: 4517000 CPU: 11837.1, 0.0025854/step Wall: 11837.1, 0.0025854/step, 3.9377 hours remaining, 206.746094 MB of memory in use. ENERGY: 4517000 581.3005 1779.8152 1735.9923 103.0918 -212318.5666 18244.7661 0.0000 0.0000 34400.0225 -155473.5780 298.3348 -189873.6005 -155379.0266 298.8718 80.3697 112.7895 559778.7673 2.3747 2.3339 PRESSURE: 4518000 -257.612 161.886 -53.4179 161.885 -27.3913 129.395 -53.4178 129.395 -37.9756 GPRESSURE: 4518000 -176.503 154.132 -0.485936 127.186 -9.4757 157.977 -17.8274 128.373 -19.4989 PRESSAVG: 4518000 2.87115 -14.0621 -1.72918 -14.0621 -30.6784 8.89946 -1.72918 8.89948 21.319 GPRESSAVG: 4518000 2.91084 -14.1293 -1.34049 -14.6719 -30.4987 9.07799 -2.04748 8.67479 21.5585 TIMING: 4518000 CPU: 11839.7, 0.00256535/step Wall: 11839.7, 0.00256535/step, 3.90646 hours remaining, 206.746094 MB of memory in use. ENERGY: 4518000 621.3182 1803.5209 1711.7619 98.1560 -212188.6201 18055.3532 0.0000 0.0000 34544.7527 -155353.7572 299.5900 -189898.5099 -155260.7111 299.0959 -107.6597 -68.4924 560537.5312 -2.1628 -2.0098 PRESSURE: 4519000 -183.775 -68.74 116.6 -68.7399 5.75321 14.7534 116.601 14.7541 -329.724 GPRESSURE: 4519000 -184.783 -49.6182 157.88 -173.817 88.5341 -7.12956 98.7814 -52.4173 -322.955 PRESSAVG: 4519000 24.9173 11.4936 13.7031 11.4936 7.39244 2.00353 13.7032 2.00352 -18.2348 GPRESSAVG: 4519000 24.8532 11.522 14.0426 11.3008 7.28186 1.96564 13.5597 2.30655 -17.9952 TIMING: 4519000 CPU: 11842.3, 0.00257399/step Wall: 11842.3, 0.00257399/step, 3.9189 hours remaining, 206.746094 MB of memory in use. ENERGY: 4519000 627.6650 1809.7008 1687.3027 92.5032 -212128.7185 18090.6675 0.0000 0.0000 34664.4611 -155156.4181 300.6282 -189820.8792 -155058.9506 299.4696 -169.2488 -139.7347 562354.8444 4.6916 4.7133 PRESSURE: 4520000 -170.189 56.9867 -24.8695 56.9872 -83.3472 134.148 -24.8693 134.148 194.707 GPRESSURE: 4520000 -108.483 -32.4257 -16.2234 120.65 -48.9832 14.1736 -12.6795 216.434 197.696 PRESSAVG: 4520000 18.5639 -5.76022 29.1321 -5.7602 3.33325 16.2354 29.1321 16.2355 -18.2323 GPRESSAVG: 4520000 18.5936 -5.32418 28.5849 -5.42854 3.56311 16.153 29.5408 16.6174 -18.6663 TIMING: 4520000 CPU: 11844.9, 0.00257488/step Wall: 11844.9, 0.00257488/step, 3.91954 hours remaining, 206.746094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4520000 590.9489 1823.9120 1710.4916 117.0525 -212098.1162 18344.1379 0.0000 0.0000 34483.3582 -155028.2151 299.0576 -189511.5733 -154936.7395 300.2819 -19.6097 13.4100 562894.7857 1.2216 1.1635 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4520000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4520000 WRITING COORDINATES TO RESTART FILE AT STEP 4520000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4520000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 11848.8 LDB: ============== END OF LOAD BALANCING =============== 11848.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11848.8 LDB: ============= START OF LOAD BALANCING ============== 11849.1 LDB: Largest compute 5839 load 0.021772 is 18.2% of average load 0.119618 LDB: Average compute 0.001341 is 1.1% of average load 0.119618 LDB: TIME 11849.1 LOAD: AVG 0.119618 MAX 0.166919 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.848 MB LDB: TIME 11849.1 LOAD: AVG 0.119618 MAX 0.166919 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.922 MB LDB: TIME 11849.1 LOAD: AVG 0.119618 MAX 0.166919 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.922 MB LDB: ============== END OF LOAD BALANCING =============== 11849.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11849.1 PRESSURE: 4521000 53.6263 229.119 -91.97 229.119 44.0821 188.312 -91.9695 188.313 -154.99 GPRESSURE: 4521000 47.3733 199.296 -46.7854 189.819 120.811 127.764 -65.9882 225.768 -114.406 PRESSAVG: 4521000 4.09665 9.23135 13.9106 9.23138 -17.5267 -3.4432 13.9105 -3.44324 20.0665 GPRESSAVG: 4521000 3.98773 8.80149 14.3013 9.12112 -17.6976 -3.19906 13.5258 -3.87351 20.1101 TIMING: 4521000 CPU: 11847.5, 0.002609/step Wall: 11847.5, 0.002609/step, 3.97075 hours remaining, 206.339844 MB of memory in use. ENERGY: 4521000 596.6261 1795.0112 1706.7484 90.8804 -212373.2554 18318.5755 0.0000 0.0000 34488.8914 -155376.5225 299.1056 -189865.4139 -155287.9050 300.1470 -19.0939 17.9262 561657.0287 2.2122 2.1334 PRESSURE: 4522000 114.641 14.7506 -69.9919 14.7506 -152.429 227.34 -69.9922 227.34 -38.1807 GPRESSURE: 4522000 155.492 118.955 -15.4535 -118.011 -146.004 196.489 -165.046 191.043 6.31331 PRESSAVG: 4522000 27.9858 -7.01128 -12.9259 -7.01131 -30.5242 23.1465 -12.9259 23.1465 -2.27599 GPRESSAVG: 4522000 28.0061 -7.08038 -13.4449 -7.22147 -30.4531 22.5883 -12.3639 23.4624 -2.28784 TIMING: 4522000 CPU: 11850, 0.00257397/step Wall: 11850, 0.00257397/step, 3.91672 hours remaining, 206.339844 MB of memory in use. ENERGY: 4522000 620.2015 1864.7573 1703.6796 104.1339 -212424.5587 18318.6030 0.0000 0.0000 34504.5250 -155308.6584 299.2411 -189813.1835 -155211.4341 299.1592 -25.3230 5.2672 562783.3948 -1.6048 -1.5783 PRESSURE: 4523000 192.589 -43.5187 169.582 -43.5182 107.008 -128.523 169.583 -128.522 -25.9828 GPRESSURE: 4523000 187.963 -65.6063 129.903 -39.6734 190.989 -119.051 196.841 -130.14 -11.2866 PRESSAVG: 4523000 -34.5884 -8.58826 -16.08 -8.58828 13.8991 1.36757 -16.08 1.36762 46.5482 GPRESSAVG: 4523000 -34.4849 -8.43191 -16.518 -8.77134 14.0644 1.1233 -16.2056 1.46592 46.4218 TIMING: 4523000 CPU: 11852.6, 0.00257713/step Wall: 11852.6, 0.00257713/step, 3.92082 hours remaining, 206.339844 MB of memory in use. ENERGY: 4523000 613.1812 1807.8404 1708.7748 110.6791 -212469.1056 18379.8275 0.0000 0.0000 34469.5086 -155379.2939 298.9375 -189848.8025 -155286.2120 299.9377 91.2047 122.5552 560028.7460 8.6196 8.6671 PRESSURE: 4524000 94.8691 223.667 75.4825 223.668 7.46495 22.2346 75.4823 22.2357 242.169 GPRESSURE: 4524000 115.669 232.55 61.6752 221.797 83.7675 -14.3249 79.2974 60.1063 249.218 PRESSAVG: 4524000 -8.4239 -5.54382 -36.3729 -5.54388 16.0201 -6.78877 -36.3729 -6.78876 -16.1083 GPRESSAVG: 4524000 -8.61909 -5.55046 -36.18 -5.27311 16.06 -6.38237 -36.1527 -7.55208 -15.9581 TIMING: 4524000 CPU: 11855.2, 0.00257546/step Wall: 11855.2, 0.00257546/step, 3.91756 hours remaining, 206.339844 MB of memory in use. ENERGY: 4524000 568.0793 1785.2918 1692.5464 94.7754 -212058.8021 18134.6994 0.0000 0.0000 34401.7172 -155381.6925 298.3495 -189783.4097 -155285.3898 299.1225 114.8345 149.5515 560602.8401 -2.8374 -2.8391 LDB: ============= START OF LOAD BALANCING ============== 11859.1 LDB: ============== END OF LOAD BALANCING =============== 11859.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11859.1 LDB: ============= START OF LOAD BALANCING ============== 11859.4 LDB: Largest compute 5839 load 0.022235 is 18.6% of average load 0.119576 LDB: Average compute 0.001346 is 1.1% of average load 0.119576 LDB: TIME 11859.4 LOAD: AVG 0.119576 MAX 0.165603 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.676 MB LDB: TIME 11859.4 LOAD: AVG 0.119576 MAX 0.165603 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.695 MB LDB: TIME 11859.4 LOAD: AVG 0.119576 MAX 0.165603 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.695 MB LDB: ============== END OF LOAD BALANCING =============== 11859.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11859.4 PRESSURE: 4525000 185.561 241.28 -30.2441 241.28 -69.859 -38.8927 -30.2446 -38.893 144.304 GPRESSURE: 4525000 220.013 205.142 -79.6997 219.834 -32.5191 19.5259 11.3373 -98.4094 175.35 PRESSAVG: 4525000 3.01082 -1.50089 16.6858 -1.5009 -10.9427 -9.9411 16.6858 -9.94114 9.0621 GPRESSAVG: 4525000 3.40665 -1.51496 16.7303 -1.38685 -10.9216 -10.0646 16.8079 -9.89141 9.03724 TIMING: 4525000 CPU: 11857.8, 0.00258916/step Wall: 11857.8, 0.00258916/step, 3.93769 hours remaining, 207.621094 MB of memory in use. ENERGY: 4525000 575.4882 1831.3087 1695.6381 90.0731 -212450.5249 18350.3620 0.0000 0.0000 34704.1493 -155203.5055 300.9724 -189907.6548 -155113.7998 299.2194 86.6687 120.9481 562948.4538 0.3767 0.5074 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4525000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4525000 WRITING COORDINATES TO RESTART FILE AT STEP 4525000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4525000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4526000 -16.288 34.4348 101.843 34.4338 49.2154 91.3794 101.844 91.3784 74.9997 GPRESSURE: 4526000 15.7708 98.6539 133.079 -17.9537 36.4953 76.081 125.269 67.5468 154.367 PRESSAVG: 4526000 -32.9244 13.7132 -19.3905 13.7132 27.6253 4.73779 -19.3905 4.73776 16.0483 GPRESSAVG: 4526000 -33.0557 13.9316 -19.4571 13.5789 27.7262 4.38531 -19.4106 5.13862 16.0572 TIMING: 4526000 CPU: 11860.4, 0.00265135/step Wall: 11860.4, 0.00265135/step, 4.03152 hours remaining, 207.894531 MB of memory in use. ENERGY: 4526000 619.1561 1800.0705 1703.3122 111.7556 -212502.6828 18435.0110 0.0000 0.0000 34491.9070 -155341.4704 299.1317 -189833.3774 -155249.9706 299.5512 35.9757 68.8776 561519.7538 3.5831 3.5759 PRESSURE: 4527000 -306.912 -63.7021 26.2888 -63.7028 -117.156 74.8758 26.2893 74.8766 -88.1297 GPRESSURE: 4527000 -232.995 -84.0957 87.054 61.5743 -116.831 115.749 5.30911 34.8652 -53.5957 PRESSAVG: 4527000 27.5778 3.18193 6.5982 3.18193 -18.0215 1.91993 6.5982 1.91989 -19.434 GPRESSAVG: 4527000 27.3184 3.17417 6.99677 3.40482 -17.8607 2.31275 6.50768 1.44025 -19.1345 TIMING: 4527000 CPU: 11863, 0.00257368/step Wall: 11863, 0.00257368/step, 3.9127 hours remaining, 207.894531 MB of memory in use. ENERGY: 4527000 614.7349 1757.9418 1713.5393 106.0658 -212282.0052 17988.7797 0.0000 0.0000 34509.3732 -155591.5705 299.2832 -190100.9437 -155504.5860 299.1723 -170.7327 -134.4737 561300.3815 -3.2926 -3.2256 PRESSURE: 4528000 -177.441 82.9881 115.246 82.9879 46.8806 -64.7931 115.245 -64.7932 -146.637 GPRESSURE: 4528000 -208.96 114.844 87.8404 63.402 86.7084 -16.6676 68.0324 -42.5269 -49.8198 PRESSAVG: 4528000 -46.037 26.9593 3.32031 26.9594 14.8011 29.6094 3.32034 29.6093 40.0688 GPRESSAVG: 4528000 -46.0842 26.9103 3.31903 27.1928 14.9764 29.7053 3.42094 29.6667 39.8398 TIMING: 4528000 CPU: 11865.6, 0.002572/step Wall: 11865.6, 0.002572/step, 3.90943 hours remaining, 207.894531 MB of memory in use. ENERGY: 4528000 594.9383 1784.9025 1722.6521 110.8773 -212027.1034 18030.3397 0.0000 0.0000 34446.8176 -155336.5759 298.7407 -189783.3935 -155249.4355 299.3856 -92.3995 -57.3571 562890.6965 2.9443 2.9107 LDB: ============= START OF LOAD BALANCING ============== 11869.5 LDB: ============== END OF LOAD BALANCING =============== 11869.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11869.5 LDB: ============= START OF LOAD BALANCING ============== 11869.8 LDB: Largest compute 5838 load 0.022653 is 18.9% of average load 0.119599 LDB: Average compute 0.001344 is 1.1% of average load 0.119599 LDB: TIME 11869.8 LOAD: AVG 0.119599 MAX 0.168503 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.617 MB LDB: TIME 11869.8 LOAD: AVG 0.119599 MAX 0.168503 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.695 MB LDB: TIME 11869.8 LOAD: AVG 0.119599 MAX 0.168503 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.695 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11869.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11869.8 PRESSURE: 4529000 156.959 -131.267 14.0959 -131.267 94.5982 -45.2113 14.0962 -45.2101 80.769 GPRESSURE: 4529000 198.164 -62.332 25.5461 -79.7008 116.757 29.8858 16.5689 -66.3277 100.702 PRESSAVG: 4529000 -12.1938 -1.64716 -14.7147 -1.64718 2.3831 -7.37912 -14.7148 -7.37913 7.03104 GPRESSAVG: 4529000 -11.9583 -1.8509 -15.0963 -1.6441 2.38132 -7.84348 -14.7654 -7.28334 6.80325 TIMING: 4529000 CPU: 11868.2, 0.00259204/step Wall: 11868.2, 0.00259204/step, 3.93919 hours remaining, 208.664062 MB of memory in use. ENERGY: 4529000 607.1682 1777.9380 1700.0976 104.1485 -212435.6773 18430.9500 0.0000 0.0000 34332.6386 -155482.7365 297.7504 -189815.3751 -155390.5625 299.2380 110.7754 138.5411 559790.9630 -0.9266 -0.9246 PRESSURE: 4530000 78.2136 66.8873 -111.917 66.8873 -152.069 81.7803 -111.918 81.7792 64.3564 GPRESSURE: 4530000 116.877 -54.239 -53.6022 92.9557 -133.179 70.5802 -176.199 51.6147 114.192 PRESSAVG: 4530000 8.07876 -7.77979 -9.86473 -7.7798 -21.1082 -2.8115 -9.86474 -2.81151 7.1173 GPRESSAVG: 4530000 8.03014 -8.04589 -9.67915 -7.74069 -21.005 -2.51184 -9.65336 -2.95179 7.41688 TIMING: 4530000 CPU: 11870.8, 0.00257452/step Wall: 11870.8, 0.00257452/step, 3.91184 hours remaining, 208.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4530000 622.3795 1798.2587 1704.1327 95.6258 -212325.7402 18255.9444 0.0000 0.0000 34506.3203 -155343.0786 299.2567 -189849.3990 -155251.3541 299.1754 -3.1663 32.6298 561703.9350 -1.9707 -1.8527 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4530000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4530000 WRITING COORDINATES TO RESTART FILE AT STEP 4530000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4530000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4531000 15.424 -89.9428 21.6469 -89.9429 -74.8 -35.6762 21.6484 -35.6767 -5.61471 GPRESSURE: 4531000 32.1916 -2.96899 23.7021 -93.6303 12.6656 -121.867 -37.9245 16.3196 -2.61701 PRESSAVG: 4531000 3.10823 -20.8783 -32.5249 -20.8783 21.5001 16.9278 -32.5249 16.9277 -17.258 GPRESSAVG: 4531000 3.3175 -20.5342 -32.4181 -21.2462 21.5579 16.9608 -32.6604 16.65 -17.3441 TIMING: 4531000 CPU: 11873.4, 0.00262871/step Wall: 11873.4, 0.00262871/step, 3.99345 hours remaining, 208.734375 MB of memory in use. ENERGY: 4531000 596.6071 1777.1276 1693.0443 101.5997 -212014.2861 18190.2451 0.0000 0.0000 34171.0327 -155484.6297 296.3489 -189655.6624 -155388.7139 298.8504 -21.6636 14.0800 561400.6063 2.4501 2.5105 PRESSURE: 4532000 -89.4054 -115.717 32.135 -115.717 -159.38 -89.3398 32.1345 -89.3392 -139.448 GPRESSURE: 4532000 -52.0203 -106.276 -4.60045 -104.626 -119.546 -107.521 33.3799 -96.5938 -108.173 PRESSAVG: 4532000 52.3914 -8.09339 7.8388 -8.09341 -40.5525 2.14402 7.83875 2.14402 5.39514 GPRESSAVG: 4532000 52.2571 -8.14778 7.70854 -7.91044 -40.6545 2.0022 8.40871 2.13927 5.57947 TIMING: 4532000 CPU: 11876, 0.00257709/step Wall: 11876, 0.00257709/step, 3.91431 hours remaining, 208.734375 MB of memory in use. ENERGY: 4532000 600.3540 1762.2552 1720.7603 97.3130 -212794.9093 18225.2532 0.0000 0.0000 34361.5028 -156027.4708 298.0008 -190388.9736 -155941.2751 298.1551 -129.4110 -93.2466 560958.8167 5.7447 5.7273 LDB: ============= START OF LOAD BALANCING ============== 11879.9 LDB: ============== END OF LOAD BALANCING =============== 11879.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11879.9 LDB: ============= START OF LOAD BALANCING ============== 11880.1 LDB: Largest compute 5838 load 0.021437 is 17.9% of average load 0.119537 LDB: Average compute 0.001348 is 1.1% of average load 0.119537 LDB: TIME 11880.1 LOAD: AVG 0.119537 MAX 0.166166 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.336 MB LDB: TIME 11880.1 LOAD: AVG 0.119537 MAX 0.166166 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.441 MB LDB: TIME 11880.1 LOAD: AVG 0.119537 MAX 0.166166 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.441 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11880.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11880.2 PRESSURE: 4533000 -95.2203 82.8372 -89.5814 82.8376 -122.817 17.0301 -89.5826 17.0302 84.4741 GPRESSURE: 4533000 -19.1105 54.3681 -55.1954 91.3895 -125.907 -13.0207 -36.2628 97.0722 110.88 PRESSAVG: 4533000 29.7449 22.4713 -19.1888 22.4713 6.37157 4.28425 -19.1888 4.28423 -30.3509 GPRESSAVG: 4533000 29.638 22.4355 -19.4384 22.7563 6.0915 4.07585 -19.269 4.88529 -30.2845 TIMING: 4533000 CPU: 11878.5, 0.00258609/step Wall: 11878.5, 0.00258609/step, 3.92727 hours remaining, 207.570312 MB of memory in use. ENERGY: 4533000 591.1979 1792.1780 1716.3737 103.4959 -212632.3259 18223.2949 0.0000 0.0000 34256.1571 -155949.6285 297.0872 -190205.7856 -155848.4920 297.6118 -44.5210 -11.3791 561029.0517 1.9218 1.8150 PRESSURE: 4534000 -248.118 -85.698 -49.5161 -85.6992 -156.014 -32.4047 -49.516 -32.4042 -154.095 GPRESSURE: 4534000 -170.708 -103.339 -21.1999 -33.6188 -154.589 -69.7984 -24.3203 56.8529 -125.572 PRESSAVG: 4534000 2.91287 -5.15358 -52.5579 -5.15354 -4.84631 -9.19976 -52.5579 -9.19973 2.4863 GPRESSAVG: 4534000 2.7529 -5.49183 -52.7264 -5.25439 -4.39659 -9.46889 -52.7038 -9.12954 2.40203 TIMING: 4534000 CPU: 11881.1, 0.0025806/step Wall: 11881.1, 0.0025806/step, 3.91821 hours remaining, 207.773438 MB of memory in use. ENERGY: 4534000 587.7140 1760.0567 1695.0539 112.1443 -212138.0000 18020.8131 0.0000 0.0000 34419.8379 -155542.3802 298.5067 -189962.2181 -155452.1853 297.7739 -186.0756 -150.2897 563197.1186 0.1843 0.2528 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4535000 WRITING COORDINATES TO RESTART FILE AT STEP 4535000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4535000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4535000 -1.86687 108.277 -39.2466 108.277 9.46091 40.0199 -39.2464 40.0208 8.77658 GPRESSURE: 4535000 40.4595 62.1033 22.4327 105.446 48.0079 101.304 -99.5246 25.4681 18.5802 PRESSAVG: 4535000 35.6954 -12.2308 7.67881 -12.2308 -34.9735 8.33726 7.67882 8.33722 0.278573 GPRESSAVG: 4535000 35.5903 -11.5136 7.99937 -12.1854 -34.8616 8.74416 7.96061 8.15333 0.468387 TIMING: 4535000 CPU: 11883.7, 0.00259828/step Wall: 11883.7, 0.00259828/step, 3.94433 hours remaining, 207.789062 MB of memory in use. ENERGY: 4535000 600.2176 1799.0583 1693.9652 95.4833 -212762.5316 18375.7547 0.0000 0.0000 34620.9101 -155577.1424 300.2505 -190198.0525 -155481.6912 298.6198 5.4569 35.6825 560709.3222 0.3335 0.3990 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4535000 PRESSURE: 4536000 -189.325 40.9852 133.967 40.9851 -136.574 100.303 133.968 100.303 -86.3183 GPRESSURE: 4536000 -163.615 73.0899 24.0758 89.8558 -171.245 2.31419 213.121 42.3632 18.0148 PRESSAVG: 4536000 19.1044 8.95393 8.99779 8.95398 22.8756 2.67384 8.99777 2.67385 -18.9235 GPRESSAVG: 4536000 19.2612 8.87903 8.91352 8.93689 22.9537 2.76786 8.59344 2.25825 -19.0143 TIMING: 4536000 CPU: 11886.3, 0.00257854/step Wall: 11886.3, 0.00257854/step, 3.91365 hours remaining, 207.789062 MB of memory in use. ENERGY: 4536000 605.3069 1778.6656 1690.5634 109.0165 -212491.2081 18207.5964 0.0000 0.0000 34571.5851 -155528.4743 299.8227 -190100.0594 -155434.9022 298.9380 -137.4057 -105.6151 562159.4136 7.6855 7.7335 LDB: ============= START OF LOAD BALANCING ============== 11890.2 LDB: ============== END OF LOAD BALANCING =============== 11890.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11890.2 LDB: ============= START OF LOAD BALANCING ============== 11890.5 LDB: Largest compute 5838 load 0.023022 is 19.2% of average load 0.119653 LDB: Average compute 0.001352 is 1.1% of average load 0.119653 LDB: TIME 11890.5 LOAD: AVG 0.119653 MAX 0.165926 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.566 MB LDB: TIME 11890.5 LOAD: AVG 0.119653 MAX 0.165926 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.566 MB LDB: TIME 11890.5 LOAD: AVG 0.119653 MAX 0.165926 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.566 MB LDB: ============== END OF LOAD BALANCING =============== 11890.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11890.5 PRESSURE: 4537000 104.853 69.4694 -22.336 69.4694 -107.752 19.0671 -22.3363 19.0663 -169.851 GPRESSURE: 4537000 129.803 17.1657 -101.2 72.6682 -118.993 -38.8492 53.1134 59.6728 -79.6156 PRESSAVG: 4537000 9.79883 13.2031 19.8456 13.2032 -32.1617 -4.31264 19.8457 -4.31258 26.5439 GPRESSAVG: 4537000 9.63995 12.8801 19.9976 13.1241 -32.1803 -4.36797 19.9857 -4.21543 26.7663 TIMING: 4537000 CPU: 11888.9, 0.00259378/step Wall: 11888.9, 0.00259378/step, 3.93606 hours remaining, 208.796875 MB of memory in use. ENERGY: 4537000 584.6344 1760.2528 1720.0031 107.1578 -212456.6674 18229.5754 0.0000 0.0000 34320.7078 -155734.3362 297.6470 -190055.0440 -155638.8760 298.5366 -57.5837 -22.9351 560606.4676 1.3937 1.4087 PRESSURE: 4538000 -43.4159 109.016 10.0126 109.016 -99.5046 -78.2921 10.0133 -78.292 -2.51048 GPRESSURE: 4538000 8.49817 39.9621 26.1229 107.757 -89.0099 12.3932 -1.50106 -58.362 33.9805 PRESSAVG: 4538000 -34.8018 -3.07635 33.9807 -3.07634 18.0127 16.1584 33.9808 16.1584 17.3406 GPRESSAVG: 4538000 -34.7734 -3.05887 33.8849 -2.96441 18.0386 16.3582 34.2602 16.4527 17.1117 TIMING: 4538000 CPU: 11891.5, 0.00257054/step Wall: 11891.5, 0.00257054/step, 3.90009 hours remaining, 208.796875 MB of memory in use. ENERGY: 4538000 587.7486 1724.5726 1699.5848 98.5998 -212621.3638 18346.5092 0.0000 0.0000 34543.7587 -155620.5901 299.5814 -190164.3487 -155521.5542 298.8996 -48.4770 -15.5104 561937.9338 0.1838 0.1257 PRESSURE: 4539000 -14.9468 -106 149.906 -106.001 134.855 137.023 149.905 137.022 -144 GPRESSURE: 4539000 -16.3754 -58.4576 123.416 -144.471 216.412 170.02 184.623 136.077 -123.464 PRESSAVG: 4539000 -15.9507 -11.3101 10.0315 -11.3101 7.33633 20.5426 10.0315 20.5426 3.78862 GPRESSAVG: 4539000 -15.9153 -10.849 9.97011 -11.705 7.47923 20.6359 9.61952 20.2851 3.93745 TIMING: 4539000 CPU: 11894, 0.00256776/step Wall: 11894, 0.00256776/step, 3.89515 hours remaining, 208.796875 MB of memory in use. ENERGY: 4539000 586.1644 1768.4679 1701.0410 108.9059 -212259.3512 18141.1578 0.0000 0.0000 34446.0039 -155507.6102 298.7336 -189953.6141 -155423.9580 298.1619 -8.0304 25.5242 562225.0774 -1.6086 -1.4995 PRESSURE: 4540000 97.5215 46.1124 37.9422 46.1126 -99.0832 -48.8169 37.9425 -48.8181 293.792 GPRESSURE: 4540000 215.563 32.5538 25.4068 31.3933 -148.914 -77.4702 139.617 -59.2592 325.317 PRESSAVG: 4540000 -12.0176 20.703 -1.65568 20.703 26.9606 6.00779 -1.65569 6.00781 -11.5687 GPRESSAVG: 4540000 -12.1703 20.5722 -1.97841 20.9251 26.9374 6.10306 -1.31633 5.95938 -11.1642 TIMING: 4540000 CPU: 11896.6, 0.00257596/step Wall: 11896.6, 0.00257596/step, 3.90687 hours remaining, 208.796875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4540000 610.1625 1754.4743 1695.9667 99.5639 -212568.8995 18565.9086 0.0000 0.0000 34264.5201 -155578.3034 297.1597 -189842.8235 -155483.6031 298.6833 97.4103 130.6554 561227.4494 1.1248 1.2010 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4540000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4540000 WRITING COORDINATES TO RESTART FILE AT STEP 4540000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4540000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 11900.6 LDB: ============== END OF LOAD BALANCING =============== 11900.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11900.6 LDB: ============= START OF LOAD BALANCING ============== 11900.9 LDB: Largest compute 5838 load 0.023497 is 19.6% of average load 0.119583 LDB: Average compute 0.001352 is 1.1% of average load 0.119583 LDB: TIME 11900.9 LOAD: AVG 0.119583 MAX 0.166776 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.836 MB LDB: TIME 11900.9 LOAD: AVG 0.119583 MAX 0.166776 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.039 MB LDB: TIME 11900.9 LOAD: AVG 0.119583 MAX 0.166776 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.039 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11900.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11900.9 PRESSURE: 4541000 50.4655 -43.221 -29.6435 -43.2207 156.465 -9.5701 -29.6424 -9.56905 -44.7149 GPRESSURE: 4541000 28.616 23.749 -87.4301 -74.5047 239.102 1.08272 -40.9831 -63.4137 0.73648 PRESSAVG: 4541000 27.9287 -16.6185 -15.8246 -16.6184 -15.4629 -26.8736 -15.8246 -26.8736 -8.01309 GPRESSAVG: 4541000 27.8768 -16.9841 -15.5173 -16.6372 -15.2964 -27.2109 -16.0869 -26.5877 -8.25788 TIMING: 4541000 CPU: 11899.3, 0.00266189/step Wall: 11899.3, 0.00266189/step, 4.03646 hours remaining, 208.035156 MB of memory in use. ENERGY: 4541000 574.8483 1737.2079 1677.0857 94.3261 -212854.3239 18544.7540 0.0000 0.0000 34744.8043 -155481.2975 301.3250 -190226.1018 -155389.8953 298.4641 54.0720 89.4847 560876.2173 1.4842 1.4408 PRESSURE: 4542000 -225.573 11.972 -53.9608 11.9728 48.0321 26.7964 -53.9613 26.7959 -76.1068 GPRESSURE: 4542000 -138.225 -9.73365 -81.4964 20.2599 48.6144 65.6888 -165.528 51.182 -73.9371 PRESSAVG: 4542000 8.49843 -25.3814 1.6992 -25.3814 18.1697 -17.3059 1.69923 -17.306 -19.4048 GPRESSAVG: 4542000 8.59562 -24.6626 1.6313 -25.8112 18.1942 -17.0555 1.67497 -17.455 -19.5645 TIMING: 4542000 CPU: 11901.8, 0.00257345/step Wall: 11901.8, 0.00257345/step, 3.90163 hours remaining, 208.035156 MB of memory in use. ENERGY: 4542000 596.5300 1788.1582 1726.1089 108.9070 -212187.5886 18004.1169 0.0000 0.0000 34504.1998 -155459.5678 299.2383 -189963.7676 -155371.1287 298.9768 -84.5492 -54.5158 560775.3401 2.4211 2.4084 PRESSURE: 4543000 -20.2461 26.3222 -54.8041 26.3215 118.422 69.3629 -54.8037 69.3615 -38.7657 GPRESSURE: 4543000 -1.56026 -13.0741 3.67808 56.3735 142.828 -6.31892 11.3211 96.867 16.4578 PRESSAVG: 4543000 5.54021 27.2215 -1.24239 27.2215 12.0693 2.40851 -1.24242 2.40849 -14.9798 GPRESSAVG: 4543000 5.71106 27.1115 -1.22022 27.2533 11.9214 2.41272 -0.856786 2.49702 -15.1149 TIMING: 4543000 CPU: 11904.4, 0.00257548/step Wall: 11904.4, 0.00257548/step, 3.904 hours remaining, 208.035156 MB of memory in use. ENERGY: 4543000 601.5770 1744.1189 1678.6572 100.1167 -212159.3328 18169.7511 0.0000 0.0000 34363.0218 -155502.0901 298.0139 -189865.1119 -155401.6375 299.3560 19.8034 52.5752 561020.8415 0.8766 0.8392 PRESSURE: 4544000 20.2721 108.91 -15.3789 108.909 -16.5474 -66.2897 -15.3781 -66.2905 -345.453 GPRESSURE: 4544000 -1.31814 90.4583 42.2853 26.806 32.865 4.03774 -100.086 -69.6554 -282.702 PRESSAVG: 4544000 -19.0438 10.5895 2.18402 10.5895 18.6038 -13.022 2.18403 -13.0219 -5.45024 GPRESSAVG: 4544000 -19.1296 10.2667 2.1998 10.596 18.74 -13.0778 2.07435 -13.0799 -5.47411 TIMING: 4544000 CPU: 11907, 0.0025802/step Wall: 11907, 0.0025802/step, 3.91044 hours remaining, 208.050781 MB of memory in use. ENERGY: 4544000 612.7913 1807.8330 1700.3519 88.8999 -212551.1064 18294.6631 0.0000 0.0000 34662.8651 -155383.7021 300.6143 -190046.5672 -155288.1003 298.9776 -113.9095 -83.7185 563002.2206 -1.9634 -1.9546 LDB: ============= START OF LOAD BALANCING ============== 11910.9 LDB: ============== END OF LOAD BALANCING =============== 11910.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11910.9 LDB: ============= START OF LOAD BALANCING ============== 11911.2 LDB: Largest compute 5838 load 0.020371 is 17.0% of average load 0.119547 LDB: Average compute 0.001353 is 1.1% of average load 0.119547 LDB: TIME 11911.2 LOAD: AVG 0.119547 MAX 0.164402 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.617 MB LDB: TIME 11911.2 LOAD: AVG 0.119547 MAX 0.164402 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.617 MB LDB: TIME 11911.2 LOAD: AVG 0.119547 MAX 0.164402 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.617 MB LDB: ============== END OF LOAD BALANCING =============== 11911.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11911.2 PRESSURE: 4545000 30.7465 72.5263 28.5555 72.526 318.934 -49.6951 28.5547 -49.6938 205.898 GPRESSURE: 4545000 57.6606 70.614 3.11413 -39.7593 285.549 -23.1271 51.667 -28.2655 308.379 PRESSAVG: 4545000 -11.0215 17.1336 -25.2127 17.1336 46.1065 17.0531 -25.2127 17.0531 -55.5266 GPRESSAVG: 4545000 -11.0012 17.1066 -25.0591 17.322 46.065 17.0679 -25.6856 16.8272 -55.7369 TIMING: 4545000 CPU: 11909.6, 0.00258583/step Wall: 11909.6, 0.00258583/step, 3.91825 hours remaining, 208.394531 MB of memory in use. ENERGY: 4545000 600.3776 1858.1853 1690.5304 103.6846 -212683.5567 18447.9930 0.0000 0.0000 34327.5268 -155655.2590 297.7061 -189982.7858 -155560.9587 298.9623 185.1929 217.1964 561312.8528 -6.8139 -6.8910 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4545000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4545000 WRITING COORDINATES TO RESTART FILE AT STEP 4545000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4545000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4546000 152.378 116.678 -12.8872 116.679 -88.973 -25.7652 -12.8878 -25.7666 53.446 GPRESSURE: 4546000 173.724 66.2683 -68.525 170.791 -28.8872 7.29707 -12.1254 -46.5082 70.4667 PRESSAVG: 4546000 25.6659 1.60233 13.5773 1.60234 -18.7752 -21.9101 13.5773 -21.9101 17.695 GPRESSAVG: 4546000 25.4883 2.24996 13.417 1.26779 -18.7703 -21.5573 14.1496 -21.5974 17.6981 TIMING: 4546000 CPU: 11912.6, 0.00303278/step Wall: 11912.6, 0.00303278/step, 4.59466 hours remaining, 208.539062 MB of memory in use. ENERGY: 4546000 625.8920 1815.4562 1711.7455 106.6259 -212393.2403 18271.3709 0.0000 0.0000 34475.1359 -155387.0138 298.9863 -189862.1497 -155294.5228 298.7741 38.9504 71.7679 562423.7666 8.1952 8.1387 PRESSURE: 4547000 2.7568 117.999 -139.393 117.997 26.537 -23.8842 -139.393 -23.8855 -41.0687 GPRESSURE: 4547000 52.937 81.926 -125.487 154.595 92.7274 9.46139 -73.7894 -45.18 -48.3874 PRESSAVG: 4547000 -41.9062 -18.2678 21.6237 -18.2678 5.9336 -1.78139 21.6237 -1.78134 31.3633 GPRESSAVG: 4547000 -42.0412 -19.018 22.0516 -17.6719 5.91454 -2.33415 21.3729 -1.25067 31.4228 TIMING: 4547000 CPU: 11915.2, 0.00256382/step Wall: 11915.2, 0.00256382/step, 3.88347 hours remaining, 208.539062 MB of memory in use. ENERGY: 4547000 605.7373 1807.9272 1719.6000 93.4847 -213024.6305 18554.5340 0.0000 0.0000 34644.6609 -155598.6863 300.4565 -190243.3472 -155499.6846 298.9929 -3.9250 32.4257 562202.7700 -1.5364 -1.5679 PRESSURE: 4548000 142.902 102.473 22.2169 102.473 -214.769 102.964 22.2168 102.963 117.879 GPRESSURE: 4548000 159.275 75.7552 19.7004 100.894 -133.376 22.9875 31.9846 122.278 110.273 PRESSAVG: 4548000 16.5801 -9.35494 -13.8366 -9.35495 10.6051 -15.2984 -13.8366 -15.2984 -21.3923 GPRESSAVG: 4548000 16.7593 -9.1121 -14.2364 -9.17127 10.3506 -14.9882 -13.6027 -16.0598 -21.4244 TIMING: 4548000 CPU: 11917.8, 0.00256932/step Wall: 11917.8, 0.00256932/step, 3.89109 hours remaining, 208.539062 MB of memory in use. ENERGY: 4548000 581.5895 1798.8224 1692.1435 106.2744 -212484.2982 18288.9682 0.0000 0.0000 34499.4546 -155517.0456 299.1972 -190016.5002 -155423.2314 298.4128 15.3372 45.3908 560910.4561 1.9310 1.8952 LDB: ============= START OF LOAD BALANCING ============== 11921.7 LDB: ============== END OF LOAD BALANCING =============== 11921.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11921.7 LDB: ============= START OF LOAD BALANCING ============== 11921.9 LDB: Largest compute 5795 load 0.021191 is 17.7% of average load 0.119665 LDB: Average compute 0.001347 is 1.1% of average load 0.119665 LDB: TIME 11921.9 LOAD: AVG 0.119665 MAX 0.166069 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.91 MB LDB: TIME 11921.9 LOAD: AVG 0.119665 MAX 0.166069 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.93 MB LDB: TIME 11921.9 LOAD: AVG 0.119665 MAX 0.166069 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.93 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11921.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11921.9 PRESSURE: 4549000 127.403 -47.6915 -83.8852 -47.6934 182.365 129.233 -83.8845 129.233 105.638 GPRESSURE: 4549000 189.51 -64.1468 -122.945 8.55784 264.873 85.4341 -13.2802 63.2875 59.3251 PRESSAVG: 4549000 -19.7873 5.10416 -1.87764 5.10411 2.54413 3.45792 -1.87762 3.45791 10.9969 GPRESSAVG: 4549000 -19.7903 5.37485 -2.26008 4.90729 2.49406 3.47577 -1.35728 3.57843 11.1265 TIMING: 4549000 CPU: 11920.3, 0.00258739/step Wall: 11920.3, 0.00258739/step, 3.91774 hours remaining, 208.203125 MB of memory in use. ENERGY: 4549000 573.3049 1801.4516 1699.4342 93.7494 -212586.0353 18381.5614 0.0000 0.0000 34223.4304 -155813.1034 296.8033 -190036.5338 -155720.2487 298.3347 138.4686 171.2360 560233.9849 -2.0821 -2.0566 PRESSURE: 4550000 304.616 -132.979 -13.0662 -132.977 -109.921 -69.757 -13.067 -69.7566 -388.338 GPRESSURE: 4550000 252.047 -93.0084 -73.6815 -89.0691 -90.3064 -125.819 35.9903 14.6488 -250.732 PRESSAVG: 4550000 41.5252 -19.5833 -21.565 -19.5833 -2.39004 32.6529 -21.565 32.6529 -20.5088 GPRESSAVG: 4550000 41.5008 -19.6322 -21.2466 -19.3788 -2.53868 32.872 -22.2878 32.6828 -20.5264 TIMING: 4550000 CPU: 11922.9, 0.00257265/step Wall: 11922.9, 0.00257265/step, 3.8947 hours remaining, 208.609375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4550000 593.8823 1781.7634 1707.6799 95.0146 -212155.6415 17990.8120 0.0000 0.0000 34389.1673 -155597.3220 298.2407 -189986.4893 -155510.0722 298.2297 -64.5475 -29.6636 560251.7329 6.2088 6.1452 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4550000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4550000 WRITING COORDINATES TO RESTART FILE AT STEP 4550000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4550000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4551000 24.8868 98.8272 -92.6552 98.8264 197.089 -91.2032 -92.6559 -91.2037 270.152 GPRESSURE: 4551000 45.574 122.649 -20.5041 48.4479 252.885 -113.702 -157.708 -28.8864 297.726 PRESSAVG: 4551000 6.79575 19.6335 10.1462 19.6335 14.5469 9.76964 10.1462 9.76966 -6.03977 GPRESSAVG: 4551000 6.95728 19.2205 9.9058 19.5993 14.5132 9.58538 10.9317 10.2785 -6.23304 TIMING: 4551000 CPU: 11925.9, 0.00295381/step Wall: 11925.9, 0.00295381/step, 4.47091 hours remaining, 208.734375 MB of memory in use. ENERGY: 4551000 628.1814 1848.7892 1696.7999 111.6711 -212637.6148 18450.8789 0.0000 0.0000 34558.0644 -155343.2297 299.7055 -189901.2941 -155254.1063 299.5800 164.0424 198.7283 560532.8452 5.1010 5.0791 PRESSURE: 4552000 -128.433 8.17278 159.95 8.17221 51.5452 -78.1488 159.951 -78.1485 201.397 GPRESSURE: 4552000 -130.891 36.7072 151.319 -16.8051 105.115 -4.78713 210.983 -77.2899 253.444 PRESSAVG: 4552000 -41.7183 -1.38613 -6.4026 -1.38614 -8.10219 37.7486 -6.40263 37.7485 54.0003 GPRESSAVG: 4552000 -41.8908 -0.980048 -6.47045 -1.17067 -7.84578 38.0773 -7.15364 37.2229 54.1575 TIMING: 4552000 CPU: 11928.4, 0.00257601/step Wall: 11928.4, 0.00257601/step, 3.89836 hours remaining, 208.734375 MB of memory in use. ENERGY: 4552000 593.5419 1760.3342 1716.1941 93.1340 -211948.0044 18189.2557 0.0000 0.0000 34688.3073 -154907.2372 300.8350 -189595.5445 -154807.7655 299.9908 41.5031 75.8894 561949.8318 1.3932 1.4736 LDB: ============= START OF LOAD BALANCING ============== 11932.4 LDB: ============== END OF LOAD BALANCING =============== 11932.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11932.4 LDB: ============= START OF LOAD BALANCING ============== 11932.6 LDB: Largest compute 5795 load 0.020989 is 17.6% of average load 0.119578 LDB: Average compute 0.001350 is 1.1% of average load 0.119578 LDB: TIME 11932.6 LOAD: AVG 0.119578 MAX 0.166447 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.34 MB LDB: TIME 11932.6 LOAD: AVG 0.119578 MAX 0.166447 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.344 MB LDB: TIME 11932.6 LOAD: AVG 0.119578 MAX 0.166447 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.344 MB LDB: ============== END OF LOAD BALANCING =============== 11932.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11932.6 PRESSURE: 4553000 -57.7042 -142.047 -6.00495 -142.046 -408.971 -155.208 -6.00478 -155.207 -179.845 GPRESSURE: 4553000 -38.0237 -158.084 -58.7131 -74.9862 -345.068 -206.974 31.4331 -206.038 -165.634 PRESSAVG: 4553000 -15.4599 -7.76898 -5.42826 -7.76899 -18.4963 10.0986 -5.42825 10.0985 49.7251 GPRESSAVG: 4553000 -15.5084 -7.86983 -5.50067 -8.01842 -18.3962 9.8294 -5.20567 9.94794 49.6443 TIMING: 4553000 CPU: 11931, 0.0025923/step Wall: 11931, 0.0025923/step, 3.92229 hours remaining, 208.097656 MB of memory in use. ENERGY: 4553000 645.3963 1775.2039 1722.1048 103.8393 -211868.9948 17947.1155 0.0000 0.0000 34654.2435 -155021.0914 300.5396 -189675.3349 -154920.6471 299.8634 -215.5066 -182.9088 560823.5697 5.2563 5.2466 PRESSURE: 4554000 -110.785 -15.0206 85.6462 -15.0197 -177.09 50.5716 85.6475 50.5725 205.528 GPRESSURE: 4554000 -90.2649 9.62158 72.1627 -24.8727 -102.162 58.6455 -4.01015 -6.62373 214.607 PRESSAVG: 4554000 6.64788 -9.64743 -13.13 -9.64746 3.55154 -4.26228 -13.13 -4.26229 11.517 GPRESSAVG: 4554000 6.82218 -9.71358 -13.0364 -9.29742 3.20278 -4.01474 -13.4313 -4.22057 11.8319 TIMING: 4554000 CPU: 11933.6, 0.00257741/step Wall: 11933.6, 0.00257741/step, 3.89905 hours remaining, 208.300781 MB of memory in use. ENERGY: 4554000 583.5483 1790.5740 1710.5706 91.8857 -212321.1209 18231.4896 0.0000 0.0000 34547.2148 -155365.8379 299.6114 -189913.0527 -155268.8436 299.6951 -27.4490 7.3934 562103.7012 7.2388 7.2856 PRESSURE: 4555000 -238.388 62.8768 -103.756 62.8768 -208.88 85.1319 -103.755 85.133 -123.576 GPRESSURE: 4555000 -134.263 68.2513 -144.652 26.0378 -197.57 77.0042 -27.4145 76.0707 -138.221 PRESSAVG: 4555000 -2.127 21.7778 8.64715 21.7779 -16.4461 27.233 8.64714 27.233 13.1193 GPRESSAVG: 4555000 -2.10995 21.9765 8.60813 21.5076 -16.3384 27.1638 8.88712 27.1432 12.7965 TIMING: 4555000 CPU: 11936.2, 0.00257707/step Wall: 11936.2, 0.00257707/step, 3.89783 hours remaining, 208.300781 MB of memory in use. ENERGY: 4555000 626.9933 1805.1632 1700.9942 90.2537 -212032.0473 17879.7726 0.0000 0.0000 34782.1181 -155146.7522 301.6486 -189928.8704 -155057.7748 299.5092 -190.2813 -156.6845 561343.0222 -1.8179 -1.8839 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4555000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4555000 WRITING COORDINATES TO RESTART FILE AT STEP 4555000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4555000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4556000 -9.126 -296.434 -126.288 -296.433 -333.237 65.1177 -126.288 65.1171 -128.008 GPRESSURE: 4556000 -23.6437 -304.219 -134.19 -226.028 -317.556 133.027 -96.6705 25.8741 -31.7614 PRESSAVG: 4556000 3.08027 22.1773 -20.4796 22.1773 -30.1393 20.6827 -20.4796 20.6827 -0.60136 GPRESSAVG: 4556000 3.01771 22.1451 -20.1059 22.4937 -30.4747 20.1339 -21.0083 21.0745 -0.289916 TIMING: 4556000 CPU: 11938.8, 0.00264421/step Wall: 11938.8, 0.00264421/step, 3.99863 hours remaining, 208.300781 MB of memory in use. ENERGY: 4556000 625.4662 1844.5566 1694.4237 108.3147 -211933.9905 18068.7946 0.0000 0.0000 34401.8211 -155190.6135 298.3504 -189592.4347 -155095.5805 300.0644 -156.7906 -124.3205 564385.2194 -9.2201 -9.2490 LDB: ============= START OF LOAD BALANCING ============== 11942.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 11942.8 LDB: =============== DONE WITH MIGRATION ================ 11942.8 LDB: ============= START OF LOAD BALANCING ============== 11943 LDB: Largest compute 5795 load 0.022779 is 19.0% of average load 0.119604 LDB: Average compute 0.001352 is 1.1% of average load 0.119604 LDB: TIME 11943 LOAD: AVG 0.119604 MAX 0.163847 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.77 MB LDB: TIME 11943 LOAD: AVG 0.119604 MAX 0.163847 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.977 MB LDB: TIME 11943 LOAD: AVG 0.119604 MAX 0.163847 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.977 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11943 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11943 PRESSURE: 4557000 -80.8037 6.04988 9.08013 6.05057 168.446 9.56582 9.08132 9.56507 -88.7436 GPRESSURE: 4557000 -8.99539 125.515 -53.7323 -14.4887 171.497 23.7855 110.442 -14.3567 -50.0462 PRESSAVG: 4557000 -6.51597 -16.9105 -20.6956 -16.9105 34.7972 -7.48501 -20.6956 -7.48505 -23.3429 GPRESSAVG: 4557000 -6.56047 -17.0257 -21.2211 -17.4042 34.789 -6.78807 -20.6412 -8.20085 -23.2915 TIMING: 4557000 CPU: 11941.4, 0.00258912/step Wall: 11941.4, 0.00258912/step, 3.9146 hours remaining, 208.078125 MB of memory in use. ENERGY: 4557000 589.0930 1809.6019 1715.5324 99.1336 -212306.8723 18237.7730 0.0000 0.0000 34462.7844 -155392.9540 298.8791 -189855.7384 -155306.9444 299.3364 -0.3672 37.4851 562741.0228 1.6461 1.6457 PRESSURE: 4558000 102.135 136.352 -121.316 136.352 -31.5042 159.121 -121.316 159.12 -240.411 GPRESSURE: 4558000 77.369 47.7717 -108.713 154.73 50.1339 180.33 -94.3737 204.822 -192.792 PRESSAVG: 4558000 -11.2936 -1.27203 -22.7856 -1.27202 48.7426 21.9594 -22.7856 21.9594 -41.1127 GPRESSAVG: 4558000 -11.2989 -1.25283 -22.3209 -1.0049 49.013 21.7254 -22.4976 22.4804 -41.1038 TIMING: 4558000 CPU: 11944, 0.00257512/step Wall: 11944, 0.00257512/step, 3.89273 hours remaining, 208.078125 MB of memory in use. ENERGY: 4558000 592.3138 1793.0061 1712.5966 94.6466 -212433.2610 18255.8104 0.0000 0.0000 34665.4087 -155319.4788 300.6364 -189984.8875 -155224.1707 299.7437 -56.5933 -21.7630 560831.3434 -1.2212 -1.1299 PRESSURE: 4559000 165.92 100.778 -152.952 100.779 390.108 41.8999 -152.952 41.9001 -54.1535 GPRESSURE: 4559000 253.547 179.348 -217.607 85.6741 382.15 108.03 -56.0599 19.9032 -21.3536 PRESSAVG: 4559000 40.6278 34.138 -20.9724 34.138 -14.6876 3.13365 -20.9723 3.13361 -36.065 GPRESSAVG: 4559000 40.8243 34.2124 -21.1762 33.828 -14.9486 2.64787 -20.9727 3.23265 -36.2704 TIMING: 4559000 CPU: 11946.6, 0.00257512/step Wall: 11946.6, 0.00257512/step, 3.892 hours remaining, 208.078125 MB of memory in use. ENERGY: 4559000 595.7977 1754.3094 1713.3242 89.1604 -212392.3945 18538.5889 0.0000 0.0000 34509.9279 -155191.2858 299.2880 -189701.2137 -155105.2050 298.9887 167.2914 204.7812 561119.9605 -3.3749 -3.4649 PRESSURE: 4560000 -162.463 -8.9794 -0.318676 -8.97887 67.5613 26.1089 -0.318883 26.1081 6.5928 GPRESSURE: 4560000 -100.63 8.50303 2.64621 -31.9328 71.496 36.9341 33.2457 57.3598 35.2138 PRESSAVG: 4560000 -24.1511 17.685 19.8374 17.6849 -18.2965 -12.3672 19.8374 -12.3672 36.6576 GPRESSAVG: 4560000 -24.4565 18.0598 19.8186 18.0682 -18.4102 -11.4287 19.8429 -12.8386 36.8784 TIMING: 4560000 CPU: 11949.1, 0.00257408/step Wall: 11949.1, 0.00257408/step, 3.88971 hours remaining, 208.078125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4560000 617.9489 1763.5749 1684.5212 103.1849 -212186.8366 18101.3835 0.0000 0.0000 34527.3043 -155388.9187 299.4387 -189916.2230 -155300.7831 299.6545 -29.4363 2.0268 559916.8081 -1.9300 -1.9961 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4560000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4560000 WRITING COORDINATES TO RESTART FILE AT STEP 4560000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4560000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 11953.1 LDB: ============== END OF LOAD BALANCING =============== 11953.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11953.1 LDB: ============= START OF LOAD BALANCING ============== 11953.4 LDB: Largest compute 5795 load 0.020750 is 17.3% of average load 0.119662 LDB: Average compute 0.001342 is 1.1% of average load 0.119662 LDB: TIME 11953.4 LOAD: AVG 0.119662 MAX 0.163284 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.055 MB LDB: TIME 11953.4 LOAD: AVG 0.119662 MAX 0.163284 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.055 MB LDB: TIME 11953.4 LOAD: AVG 0.119662 MAX 0.163284 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.055 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11953.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11953.4 PRESSURE: 4561000 59.7273 87.9329 -122.089 87.9319 59.2172 -26.9671 -122.09 -26.966 -28.7154 GPRESSURE: 4561000 161.186 37.3222 -40.3581 68.5385 70.0556 2.94352 -129.098 -103.371 -47.7913 PRESSAVG: 4561000 2.26301 -9.23691 -14.2158 -9.23692 20.2352 -21.8276 -14.2158 -21.8275 -9.7054 GPRESSAVG: 4561000 2.53157 -9.98653 -14.3692 -8.94202 20.0237 -21.7035 -14.5338 -21.8372 -9.79606 TIMING: 4561000 CPU: 11951.8, 0.00262408/step Wall: 11951.8, 0.00262408/step, 3.96455 hours remaining, 207.328125 MB of memory in use. ENERGY: 4561000 584.7871 1784.2248 1737.8881 96.6946 -212407.4840 18319.3215 0.0000 0.0000 34413.5994 -155470.9685 298.4526 -189884.5679 -155382.9070 298.9502 30.0764 61.1501 561271.1952 4.2643 4.2531 PRESSURE: 4562000 -216.158 -41.4206 -13.4842 -41.4196 -229.983 -26.691 -13.4838 -26.6906 70.0101 GPRESSURE: 4562000 -186.14 -12.1523 118.589 -46.0272 -185.151 -54.5237 -29.3048 26.3984 88.8265 PRESSAVG: 4562000 3.98886 -6.32857 8.79175 -6.32858 5.90726 -4.93672 8.7917 -4.93671 -3.66277 GPRESSAVG: 4562000 4.061 -6.01717 9.08294 -6.79254 6.0335 -5.791 8.99861 -4.51155 -3.75617 TIMING: 4562000 CPU: 11954.3, 0.00257018/step Wall: 11954.3, 0.00257018/step, 3.8824 hours remaining, 207.531250 MB of memory in use. ENERGY: 4562000 607.9362 1787.3249 1727.9244 99.0035 -212026.7469 18124.5814 0.0000 0.0000 34436.7812 -155243.1952 298.6536 -189679.9764 -155157.0692 299.9782 -125.3768 -94.1549 562692.8343 2.0778 2.1128 PRESSURE: 4563000 140.18 30.2465 57.0907 30.2463 -91.0908 -91.8592 57.0906 -91.8599 -250.015 GPRESSURE: 4563000 145.717 77.7111 116.604 -9.2077 -45.6393 -134.946 2.50817 -73.9195 -195.974 PRESSAVG: 4563000 9.79372 32.9593 19.0967 32.9593 4.83431 -2.26341 19.0967 -2.26341 -19.2857 GPRESSAVG: 4563000 9.95324 33.0308 18.9106 32.6017 4.54518 -2.18007 18.9288 -2.27745 -19.0398 TIMING: 4563000 CPU: 11956.9, 0.00257153/step Wall: 11956.9, 0.00257153/step, 3.88372 hours remaining, 207.531250 MB of memory in use. ENERGY: 4563000 588.0320 1814.1122 1704.4557 100.9273 -211917.0177 18061.8235 0.0000 0.0000 34455.2219 -155192.4452 298.8136 -189647.6671 -155110.4912 299.8759 -66.9753 -31.9656 561739.9156 -1.5526 -1.5138 PRESSURE: 4564000 133.714 -24.7939 -70.543 -24.7944 258.657 34.7722 -70.544 34.7716 -34.7158 GPRESSURE: 4564000 163.645 24.8967 3.05694 26.3755 302.976 70.3786 -85.4187 50.329 -4.851 PRESSAVG: 4564000 -14.8434 -3.99938 -1.23137 -3.99938 29.547 -18.79 -1.23138 -18.79 -20.0582 GPRESSAVG: 4564000 -15.0327 -4.02805 -1.27467 -3.75363 29.7814 -18.5246 -1.13759 -19.1146 -20.0716 TIMING: 4564000 CPU: 11959.5, 0.00256897/step Wall: 11959.5, 0.00256897/step, 3.87915 hours remaining, 207.531250 MB of memory in use. ENERGY: 4564000 621.0894 1830.2069 1729.0430 98.0227 -212536.9740 18432.7060 0.0000 0.0000 34353.3511 -155472.5549 297.9301 -189825.9060 -155377.4349 299.1444 119.2184 153.9234 560287.6725 -1.7849 -1.7743 LDB: ============= START OF LOAD BALANCING ============== 11963.4 LDB: ============== END OF LOAD BALANCING =============== 11963.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11963.4 LDB: ============= START OF LOAD BALANCING ============== 11963.7 LDB: Largest compute 5795 load 0.021598 is 18.1% of average load 0.119527 LDB: Average compute 0.001346 is 1.1% of average load 0.119527 LDB: TIME 11963.7 LOAD: AVG 0.119527 MAX 0.162177 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.355 MB LDB: TIME 11963.7 LOAD: AVG 0.119527 MAX 0.162177 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.559 MB LDB: TIME 11963.7 LOAD: AVG 0.119527 MAX 0.162177 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.559 MB LDB: ============== END OF LOAD BALANCING =============== 11963.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11963.7 PRESSURE: 4565000 1.96352 10.9294 -21.5883 10.9299 182.848 -79.5204 -21.5884 -79.5196 -30.4584 GPRESSURE: 4565000 6.19776 9.82344 -28.4141 1.1454 186.646 -78.7394 -57.9346 -81.5933 48.2084 PRESSAVG: 4565000 7.74638 -17.012 22.8819 -17.0119 -16.6066 -6.35939 22.8819 -6.35936 -12.2563 GPRESSAVG: 4565000 7.5962 -17.3934 22.7143 -17.0859 -16.7886 -6.71049 23.3385 -6.41739 -11.9779 TIMING: 4565000 CPU: 11962.1, 0.00258674/step Wall: 11962.1, 0.00258674/step, 3.90526 hours remaining, 207.882812 MB of memory in use. ENERGY: 4565000 588.5548 1815.3592 1705.7739 113.8081 -212213.6255 18204.6214 0.0000 0.0000 34429.5016 -155356.0065 298.5905 -189785.5081 -155271.3229 299.6585 51.4511 80.3506 560271.2429 -7.0388 -7.0568 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4565000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4565000 WRITING COORDINATES TO RESTART FILE AT STEP 4565000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4565000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4566000 97.9381 150.571 -137.588 150.571 -8.01368 -2.32487 -137.589 -2.32424 46.0619 GPRESSURE: 4566000 123.47 150.959 -156.88 130.723 64.1995 54.8162 -153.078 14.9821 38.4766 PRESSAVG: 4566000 -22.4173 -1.64069 -14.8438 -1.6407 35.8311 -26.3247 -14.8437 -26.3247 -16.4178 GPRESSAVG: 4566000 -22.315 -1.5157 -14.8834 -1.66059 35.9028 -26.0785 -14.9494 -26.131 -16.8581 TIMING: 4566000 CPU: 11964.7, 0.00258738/step Wall: 11964.7, 0.00258738/step, 3.9055 hours remaining, 208.007812 MB of memory in use. ENERGY: 4566000 590.0634 1770.7418 1712.5650 103.9557 -212650.6087 18548.6304 0.0000 0.0000 34489.9495 -155434.7029 299.1147 -189924.6525 -155339.2414 298.9450 45.3287 75.3819 563319.4606 -1.0013 -1.0901 PRESSURE: 4567000 11.4756 -117.791 -81.9929 -117.79 152.482 -149.405 -81.9941 -149.405 38.3815 GPRESSURE: 4567000 99.4842 -122.392 -98.9524 -167.443 116.921 -209.963 -32.7538 -147.297 92.1791 PRESSAVG: 4567000 -13.1987 2.41004 -9.78433 2.41006 9.74737 -7.32476 -9.78429 -7.32478 9.85614 GPRESSAVG: 4567000 -13.1972 2.4816 -9.70624 2.39769 9.65157 -7.73293 -10.028 -7.21215 10.0442 TIMING: 4567000 CPU: 11967.2, 0.0025719/step Wall: 11967.2, 0.0025719/step, 3.88143 hours remaining, 208.074219 MB of memory in use. ENERGY: 4567000 593.0029 1770.1363 1722.1365 93.4297 -212323.3574 18228.5553 0.0000 0.0000 34307.8349 -155608.2618 297.5353 -189916.0967 -155511.3817 298.9004 67.4462 102.8615 561556.2874 2.1350 2.1662 PRESSURE: 4568000 210.195 121.155 -11.3107 121.154 185.44 -22.9324 -11.3106 -22.9331 -110.003 GPRESSURE: 4568000 244.738 191.355 13.5892 31.2786 223.629 -121.223 -44.7692 -2.63981 -80.5634 PRESSAVG: 4568000 18.9412 9.42149 40.4933 9.42148 23.2363 8.71309 40.4933 8.71307 -35.7735 GPRESSAVG: 4568000 18.9861 9.45228 40.7545 9.40445 23.099 8.99366 40.383 8.73028 -35.6989 TIMING: 4568000 CPU: 11969.8, 0.00257292/step Wall: 11969.8, 0.00257292/step, 3.88225 hours remaining, 208.074219 MB of memory in use. ENERGY: 4568000 583.0710 1743.9344 1699.0573 92.7672 -212379.5621 18378.8078 0.0000 0.0000 34573.0894 -155308.8350 299.8358 -189881.9245 -155214.4997 299.0636 95.2110 129.2678 563294.2034 2.1347 2.1287 LDB: ============= START OF LOAD BALANCING ============== 11973.7 LDB: ============== END OF LOAD BALANCING =============== 11973.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11973.7 LDB: ============= START OF LOAD BALANCING ============== 11974 LDB: Largest compute 5838 load 0.020594 is 17.2% of average load 0.119657 LDB: Average compute 0.001346 is 1.1% of average load 0.119657 LDB: TIME 11974 LOAD: AVG 0.119657 MAX 0.161268 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.832 MB LDB: TIME 11974 LOAD: AVG 0.119657 MAX 0.161268 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.832 MB LDB: TIME 11974 LOAD: AVG 0.119657 MAX 0.161268 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.832 MB LDB: ============== END OF LOAD BALANCING =============== 11974 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11974 PRESSURE: 4569000 82.0522 43.4999 33.9362 43.5005 9.00493 127.646 33.9368 127.647 148.499 GPRESSURE: 4569000 115.791 42.6442 0.628636 60.3178 44.3815 121.663 102 31.5074 167.084 PRESSAVG: 4569000 -6.36259 6.31361 10.1027 6.31364 14.5631 -9.66423 10.1027 -9.66425 -4.68531 GPRESSAVG: 4569000 -6.42567 5.86726 9.54949 6.80753 14.3432 -9.67363 9.76185 -10.2205 -4.74778 TIMING: 4569000 CPU: 11972.4, 0.00258223/step Wall: 11972.4, 0.00258223/step, 3.89559 hours remaining, 209.125000 MB of memory in use. ENERGY: 4569000 620.0019 1790.4626 1703.6471 99.3306 -212753.6017 18493.8608 0.0000 0.0000 34704.7467 -155341.5520 300.9776 -190046.2987 -155250.1382 299.4454 79.8521 109.0854 562160.7362 1.1717 1.0566 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4570000 WRITING COORDINATES TO RESTART FILE AT STEP 4570000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4570000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4570000 -159.45 -34.613 40.16 -34.6127 -289.977 -14.907 40.1607 -14.9058 -170.071 GPRESSURE: 4570000 -137.336 -25.8977 37.5833 -25.7524 -219.68 -104.782 3.7057 149.588 -166.374 PRESSAVG: 4570000 -9.34931 -9.9055 3.23922 -9.90549 19.8185 24.6318 3.23922 24.6317 6.96036 GPRESSAVG: 4570000 -9.41538 -9.60672 2.87412 -10.7939 20.0578 24.6225 3.22916 25.3074 6.75818 TIMING: 4570000 CPU: 11975, 0.002665/step Wall: 11975, 0.002665/step, 4.0197 hours remaining, 209.355469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4570000 600.8520 1873.0725 1691.1481 101.3470 -212179.3086 18054.6729 0.0000 0.0000 34390.9172 -155467.2987 298.2559 -189858.2160 -155369.4773 299.4353 -206.4995 -174.4635 563173.2953 5.8099 5.8002 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4570000 PRESSURE: 4571000 39.885 55.3488 91.7746 55.3488 121.405 -176.326 91.7747 -176.326 -164.007 GPRESSURE: 4571000 117.615 -8.79431 153.304 115.32 136.044 -198.984 174.449 -161.52 -163.125 PRESSAVG: 4571000 -2.19338 -27.9784 -2.04369 -27.9784 -24.5109 -0.924702 -2.04365 -0.924681 23.8338 GPRESSAVG: 4571000 -2.34503 -28.3991 -1.61656 -27.4294 -24.6495 -0.853774 -1.69061 -1.14062 24.1063 TIMING: 4571000 CPU: 11977.6, 0.00258255/step Wall: 11977.6, 0.00258255/step, 3.89463 hours remaining, 209.355469 MB of memory in use. ENERGY: 4571000 584.7977 1838.7367 1733.2201 114.6012 -212016.1211 18259.7564 0.0000 0.0000 34492.3450 -154992.6640 299.1355 -189485.0091 -154905.7391 299.6308 -0.9056 30.1780 563677.2098 -0.9568 -0.9628 PRESSURE: 4572000 -94.1493 46.4483 -74.4137 46.4493 239.599 -124.064 -74.4141 -124.065 373.598 GPRESSURE: 4572000 -40.3892 115.063 -22.4566 71.0577 192.911 -178.218 -110.725 -147.406 460.401 PRESSAVG: 4572000 -14.9271 -1.28253 6.18948 -1.2825 4.55272 19.6478 6.18948 19.6478 9.6352 GPRESSAVG: 4572000 -14.4456 -1.1985 6.22932 -1.73177 4.62526 19.5448 6.12697 19.5509 9.36831 TIMING: 4572000 CPU: 11980.2, 0.00258789/step Wall: 11980.2, 0.00258789/step, 3.90197 hours remaining, 209.355469 MB of memory in use. ENERGY: 4572000 595.5543 1800.4232 1720.1782 107.8824 -212618.6507 18458.3212 0.0000 0.0000 34644.6945 -155291.5969 300.4568 -189936.2914 -155199.8476 299.1660 173.0159 204.3075 561198.8837 -0.2464 -0.1507 LDB: ============= START OF LOAD BALANCING ============== 11984.1 LDB: ============== END OF LOAD BALANCING =============== 11984.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11984.1 LDB: ============= START OF LOAD BALANCING ============== 11984.4 LDB: Largest compute 5795 load 0.021439 is 17.9% of average load 0.119635 LDB: Average compute 0.001348 is 1.1% of average load 0.119635 LDB: TIME 11984.4 LOAD: AVG 0.119635 MAX 0.165179 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.609 MB LDB: TIME 11984.4 LOAD: AVG 0.119635 MAX 0.165179 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.723 MB LDB: TIME 11984.4 LOAD: AVG 0.119635 MAX 0.165179 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.723 MB LDB: ============== END OF LOAD BALANCING =============== 11984.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11984.4 PRESSURE: 4573000 -76.5646 -54.1514 132.215 -54.1502 -91.2229 88.8224 132.215 88.8233 -135.368 GPRESSURE: 4573000 -14.5198 -64.6881 65.398 -16.5567 -47.7256 86.4288 151.501 144.363 -125.797 PRESSAVG: 4573000 7.62751 5.97326 11.8855 5.97326 -26.0641 -2.75162 11.8855 -2.75159 19.7393 GPRESSAVG: 4573000 7.5837 6.10216 11.7559 6.05379 -25.8642 -3.11985 11.9511 -2.29356 19.9122 TIMING: 4573000 CPU: 11982.8, 0.0025913/step Wall: 11982.8, 0.0025913/step, 3.90638 hours remaining, 207.929688 MB of memory in use. ENERGY: 4573000 614.8203 1784.4559 1726.4746 91.2093 -212595.4298 18337.5762 0.0000 0.0000 34581.8140 -155459.0795 299.9114 -190040.8935 -155370.5750 299.1098 -101.0520 -62.6809 562738.4993 0.4342 0.5439 PRESSURE: 4574000 308.28 78.0419 -24.2501 78.0425 43.0013 -148.213 -24.2496 -148.214 123.608 GPRESSURE: 4574000 289.633 90.1021 -35.2886 -16.6115 84.9131 -41.067 -5.41252 -134.213 201.365 PRESSAVG: 4574000 28.8759 -6.27579 26.7804 -6.27577 -17.8376 8.50577 26.7804 8.50578 -2.72051 GPRESSAVG: 4574000 28.7447 -6.14968 26.8979 -6.71523 -17.6527 9.27923 26.8065 8.072 -2.7875 TIMING: 4574000 CPU: 11985.4, 0.00257174/step Wall: 11985.4, 0.00257174/step, 3.87618 hours remaining, 208.335938 MB of memory in use. ENERGY: 4574000 578.0688 1735.8498 1716.0966 111.2429 -212785.7712 18409.0652 0.0000 0.0000 34546.8692 -155688.5787 299.6084 -190235.4479 -155587.6691 298.8620 158.2965 191.9703 559877.3876 2.7726 2.7682 PRESSURE: 4575000 61.8289 -76.2134 98.2954 -76.213 86.0121 -2.78866 98.2968 -2.78763 -110.695 GPRESSURE: 4575000 86.225 -115.755 169.888 -8.74622 102.158 56.0904 48.018 12.1763 -60.4344 PRESSAVG: 4575000 33.5907 15.4173 6.46672 15.4173 -2.28991 -13.1354 6.46673 -13.1354 -21.7094 GPRESSAVG: 4575000 33.5264 15.5358 6.58653 15.6377 -2.59595 -13.1055 5.96465 -12.9484 -21.558 TIMING: 4575000 CPU: 11988, 0.00257029/step Wall: 11988, 0.00257029/step, 3.87328 hours remaining, 208.324219 MB of memory in use. ENERGY: 4575000 598.9148 1826.9150 1712.7147 92.1363 -212340.1455 18296.0639 0.0000 0.0000 34339.6383 -155473.7623 297.8112 -189813.4006 -155381.9674 298.4157 12.3822 42.6494 561780.5511 3.1971 3.1241 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4575000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4575000 WRITING COORDINATES TO RESTART FILE AT STEP 4575000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4575000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4576000 225.026 107.511 37.4758 107.51 238.384 -107.959 37.4755 -107.961 115.812 GPRESSURE: 4576000 269.484 47.0586 -98.2434 140.652 276.495 -103.96 153.946 -108.842 123.162 PRESSAVG: 4576000 -13.2801 -9.21441 5.16736 -9.2144 -34.1914 -34.4449 5.16735 -34.4449 39.5937 GPRESSAVG: 4576000 -13.0417 -9.3032 5.32863 -9.27206 -34.212 -34.7406 5.15972 -34.3637 39.3844 TIMING: 4576000 CPU: 11990.6, 0.00261526/step Wall: 11990.6, 0.00261526/step, 3.94033 hours remaining, 208.449219 MB of memory in use. ENERGY: 4576000 622.1050 1721.4794 1708.8386 102.7954 -212560.5828 18397.7950 0.0000 0.0000 34743.4601 -155264.1092 301.3133 -190007.5693 -155165.8557 299.3177 193.0736 223.0470 559928.6602 -2.6259 -2.6231 LDB: ============= START OF LOAD BALANCING ============== 11994.5 LDB: ============== END OF LOAD BALANCING =============== 11994.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11994.5 LDB: ============= START OF LOAD BALANCING ============== 11994.8 LDB: Largest compute 5795 load 0.020827 is 17.4% of average load 0.119557 LDB: Average compute 0.001348 is 1.1% of average load 0.119557 LDB: TIME 11994.8 LOAD: AVG 0.119557 MAX 0.16543 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.871 MB LDB: TIME 11994.8 LOAD: AVG 0.119557 MAX 0.16543 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.074 MB LDB: TIME 11994.8 LOAD: AVG 0.119557 MAX 0.16543 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.074 MB LDB: ============== END OF LOAD BALANCING =============== 11994.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11994.8 PRESSURE: 4577000 -245.316 -66.8315 -74.7477 -66.8317 -80.4241 -178.447 -74.7471 -178.448 -223.02 GPRESSURE: 4577000 -227.368 -64.3999 -44.9397 -85.6912 -53.3737 -142.532 -55.1148 -196.127 -174.903 PRESSAVG: 4577000 -13.7349 -18.1818 4.93947 -18.1818 3.15386 -19.1234 4.93949 -19.1235 -0.0468336 GPRESSAVG: 4577000 -14.1553 -18.3778 4.46799 -18.046 2.89219 -18.7992 5.2379 -19.3629 0.319807 TIMING: 4577000 CPU: 11993.2, 0.00258834/step Wall: 11993.2, 0.00258834/step, 3.89904 hours remaining, 208.847656 MB of memory in use. ENERGY: 4577000 600.5028 1781.0258 1703.3049 109.9958 -211776.3845 17767.2717 0.0000 0.0000 34453.9377 -155360.3458 298.8024 -189814.2835 -155273.4656 299.5046 -182.9203 -151.8817 561624.8534 -3.5426 -3.6478 PRESSURE: 4578000 181.365 -160.306 -97.0731 -160.306 -34.4361 -1.05163 -97.0735 -1.05103 -120.56 GPRESSURE: 4578000 243.177 -227.952 -123.371 -125.448 -12.0766 19.9481 -119.043 38.1381 -89.1075 PRESSAVG: 4578000 -26.5115 -11.4449 -16.741 -11.445 40.9383 -26.0277 -16.741 -26.0277 -4.75845 GPRESSAVG: 4578000 -26.3231 -11.8558 -16.1931 -11.1895 40.7397 -26.1921 -16.8316 -25.6204 -4.95962 TIMING: 4578000 CPU: 11995.7, 0.0025836/step Wall: 11995.7, 0.0025836/step, 3.89118 hours remaining, 209.050781 MB of memory in use. ENERGY: 4578000 637.6783 1760.1659 1717.7395 109.6187 -212548.7883 18358.5665 0.0000 0.0000 34856.3007 -155108.7188 302.2919 -189965.0195 -155015.2097 299.6139 8.7897 47.3309 560515.3360 3.2228 3.1523 PRESSURE: 4579000 60.8648 195.267 71.7344 195.267 -103.569 120.274 71.734 120.273 -44.1449 GPRESSURE: 4579000 46.4192 330.953 81.3218 132.515 -44.0925 109.763 43.7819 123.362 5.99341 PRESSAVG: 4579000 -23.5193 8.29932 12.0071 8.29927 14.2878 8.28813 12.0071 8.28816 -2.06161 GPRESSAVG: 4579000 -23.4269 9.00865 11.7332 8.01597 14.0869 8.77946 12.2036 7.63371 -2.07337 TIMING: 4579000 CPU: 11998.3, 0.00258033/step Wall: 11998.3, 0.00258033/step, 3.88555 hours remaining, 209.050781 MB of memory in use. ENERGY: 4579000 611.6958 1834.3548 1691.5909 95.3382 -212510.6532 18315.9268 0.0000 0.0000 34531.4428 -155430.3040 299.4746 -189961.7468 -155332.5418 299.8463 -28.9497 2.7734 561276.7029 -3.7644 -3.8044 PRESSURE: 4580000 -54.6535 14.8779 -19.2254 14.8784 -94.9378 -19.1025 -19.2253 -19.1033 126.384 GPRESSURE: 4580000 18.602 98.9784 -69.1244 62.0434 -64.5574 -84.717 45.9505 42.1537 132.756 PRESSAVG: 4580000 7.39073 16.4396 -0.0414655 16.4396 3.91189 -7.93203 -0.0414772 -7.93215 3.92903 GPRESSAVG: 4580000 7.23491 16.3506 -0.366868 16.6862 4.04233 -8.38657 0.302204 -7.62539 3.89512 TIMING: 4580000 CPU: 12000.9, 0.00256503/step Wall: 12000.9, 0.00256503/step, 3.8618 hours remaining, 209.050781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4580000 586.7604 1827.5374 1730.2466 106.1619 -212534.3427 18312.5135 0.0000 0.0000 34667.8577 -155303.2653 300.6576 -189971.1230 -155211.1614 298.3465 -7.7356 28.9337 562422.1133 5.0772 5.0575 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4580000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4580000 WRITING COORDINATES TO RESTART FILE AT STEP 4580000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4580000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 12004.8 LDB: ============== END OF LOAD BALANCING =============== 12004.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12004.8 LDB: ============= START OF LOAD BALANCING ============== 12005.1 LDB: Largest compute 5795 load 0.021124 is 17.7% of average load 0.119563 LDB: Average compute 0.001351 is 1.1% of average load 0.119563 LDB: TIME 12005.1 LOAD: AVG 0.119563 MAX 0.164944 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.594 MB LDB: TIME 12005.1 LOAD: AVG 0.119563 MAX 0.164944 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.734 MB LDB: TIME 12005.1 LOAD: AVG 0.119563 MAX 0.164944 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.734 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12005.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12005.1 PRESSURE: 4581000 192.976 -35.8934 -160.645 -35.892 347.459 -16.2147 -160.645 -16.2143 -26.8434 GPRESSURE: 4581000 271.756 2.99473 -112.025 -44.5177 325.888 -48.1167 -176.566 26.6793 32.141 PRESSAVG: 4581000 16.2168 5.05654 -16.1779 5.05655 -15.5497 -24.6095 -16.178 -24.6094 0.280963 GPRESSAVG: 4581000 16.0602 5.09712 -16.6144 4.42044 -15.3585 -24.2378 -16.4134 -24.8946 0.352483 TIMING: 4581000 CPU: 12003.5, 0.00260649/step Wall: 12003.5, 0.00260649/step, 3.92349 hours remaining, 207.949219 MB of memory in use. ENERGY: 4581000 611.0363 1735.3863 1707.2022 99.8225 -212591.6448 18391.3057 0.0000 0.0000 34838.4621 -155208.4296 302.1372 -190046.8918 -155111.6781 299.8269 171.1972 209.9284 560952.6081 0.3160 0.3514 PRESSURE: 4582000 -73.5402 -40.79 106.976 -40.7898 -77.0423 136.629 106.976 136.63 43.6458 GPRESSURE: 4582000 -24.3158 -139.723 163.572 73.3941 -21.6329 150.356 101.909 187.199 30.5499 PRESSAVG: 4582000 -15.7992 -7.53238 -9.16896 -7.53232 3.78172 -10.9616 -9.16892 -10.9615 19.3722 GPRESSAVG: 4582000 -15.8541 -7.66448 -8.79942 -6.95835 3.52485 -11.3345 -9.14244 -10.5816 19.3176 TIMING: 4582000 CPU: 12006.1, 0.00256936/step Wall: 12006.1, 0.00256936/step, 3.86689 hours remaining, 207.949219 MB of memory in use. ENERGY: 4582000 606.6697 1880.4657 1707.4227 105.5345 -212181.5177 18138.5701 0.0000 0.0000 34538.9841 -155203.8709 299.5400 -189742.8550 -155110.7873 299.5771 -35.6456 -5.1329 562040.5645 2.4516 2.3295 PRESSURE: 4583000 -96.8273 -97.2489 -122.313 -97.2488 -123.696 118.874 -122.313 118.877 -85.3088 GPRESSURE: 4583000 -50.7803 -61.0108 -86.0142 -61.2337 -106.285 153.408 -147.906 172.507 -60.0995 PRESSAVG: 4583000 -1.34094 23.6843 -13.0254 23.6842 23.2039 3.81105 -13.0254 3.81098 -9.56787 GPRESSAVG: 4583000 -1.36543 24.0331 -12.9756 23.5364 23.0545 4.35381 -13.1135 3.59393 -9.52736 TIMING: 4583000 CPU: 12008.6, 0.00257415/step Wall: 12008.6, 0.00257415/step, 3.87338 hours remaining, 207.949219 MB of memory in use. ENERGY: 4583000 602.9441 1837.0966 1722.5574 100.7420 -212588.6766 18256.6255 0.0000 0.0000 34857.0101 -155211.7008 302.2981 -190068.7109 -155111.6339 299.0052 -101.9440 -72.3881 561454.5956 4.0984 4.0539 PRESSURE: 4584000 218.573 -9.65847 -70.7646 -9.65649 37.7565 -235.63 -70.7642 -235.63 -99.4926 GPRESSURE: 4584000 256.618 10.8049 -173.216 -18.3856 37.5768 -138.951 -67.1514 -267.791 -39.831 PRESSAVG: 4584000 2.24182 -15.5505 -10.1575 -15.5505 4.97254 1.80233 -10.1575 1.80232 3.80113 GPRESSAVG: 4584000 2.10083 -15.9572 -10.689 -15.5648 5.01528 1.68247 -10.2555 1.66756 3.9417 TIMING: 4584000 CPU: 12011.2, 0.00257068/step Wall: 12011.2, 0.00257068/step, 3.86745 hours remaining, 207.949219 MB of memory in use. ENERGY: 4584000 583.3913 1854.3598 1697.2015 110.3121 -212279.3563 18384.8315 0.0000 0.0000 34465.5387 -155183.7214 298.9030 -189649.2602 -155096.5330 299.3479 52.2788 84.7878 560857.4282 3.6718 3.6859 LDB: ============= START OF LOAD BALANCING ============== 12015.1 LDB: ============== END OF LOAD BALANCING =============== 12015.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12015.1 LDB: ============= START OF LOAD BALANCING ============== 12015.4 LDB: Largest compute 5838 load 0.019832 is 16.6% of average load 0.119593 LDB: Average compute 0.001354 is 1.1% of average load 0.119593 LDB: TIME 12015.4 LOAD: AVG 0.119593 MAX 0.16696 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.906 MB LDB: TIME 12015.4 LOAD: AVG 0.119593 MAX 0.16696 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.977 MB LDB: TIME 12015.4 LOAD: AVG 0.119593 MAX 0.16696 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.977 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12015.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12015.4 PRESSURE: 4585000 -47.7345 -18.6062 71.7943 -18.6065 -119.625 86.1986 71.7938 86.1981 65.2972 GPRESSURE: 4585000 -54.0443 -23.0772 23.6439 -28.0665 -62.8407 141.394 116.503 63.552 113.989 PRESSAVG: 4585000 24.0812 -2.73492 -17.6301 -2.73491 -17.1908 4.299 -17.6301 4.29906 -7.09448 GPRESSAVG: 4585000 23.9068 -2.26673 -17.2194 -3.09201 -17.0952 4.32668 -17.5714 3.95627 -6.93461 TIMING: 4585000 CPU: 12013.8, 0.00258067/step Wall: 12013.8, 0.00258067/step, 3.88175 hours remaining, 209.246094 MB of memory in use. ENERGY: 4585000 615.6917 1809.5792 1695.6045 96.4958 -212239.5269 18212.2646 0.0000 0.0000 34450.4822 -155359.4090 298.7724 -189809.8912 -155271.1462 299.2708 -34.0209 -0.9654 562374.2230 -0.0680 -0.0410 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4585000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4585000 WRITING COORDINATES TO RESTART FILE AT STEP 4585000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4585000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4586000 134.177 -63.5237 -29.6425 -63.5249 143.875 36.8944 -29.6414 36.894 41.2741 GPRESSURE: 4586000 223.911 21.9628 41.6115 -84.8798 132.65 -5.13636 54.3882 149.702 49.7105 PRESSAVG: 4586000 23.1429 18.1181 -21.1966 18.1181 4.51514 2.67221 -21.1966 2.6722 -15.0543 GPRESSAVG: 4586000 23.0292 17.8291 -21.0457 18.3464 4.62304 2.52102 -21.4356 2.41384 -15.3016 TIMING: 4586000 CPU: 12016.4, 0.00264654/step Wall: 12016.4, 0.00264654/step, 3.9801 hours remaining, 209.246094 MB of memory in use. ENERGY: 4586000 635.0671 1767.0139 1721.4834 93.3302 -212538.1669 18338.0718 0.0000 0.0000 34687.0476 -155296.1527 300.8241 -189983.2003 -155202.5729 299.6269 106.4419 135.4239 560010.4189 4.2012 4.1169 PRESSURE: 4587000 153.668 -25.5762 -63.7336 -25.5754 346.341 -1.54884 -63.7342 -1.54916 76.7705 GPRESSURE: 4587000 156.999 8.69774 -137.155 9.81641 441.38 -42.5223 4.5371 81.6749 85.1117 PRESSAVG: 4587000 43.5453 20.6817 -6.64473 20.6817 -11.6206 8.84426 -6.64472 8.84426 -30.3439 GPRESSAVG: 4587000 43.6252 20.7056 -6.79984 20.9217 -11.7064 8.81723 -6.29658 9.01883 -30.4996 TIMING: 4587000 CPU: 12019, 0.00257087/step Wall: 12019, 0.00257087/step, 3.86559 hours remaining, 209.246094 MB of memory in use. ENERGY: 4587000 593.9851 1772.6397 1705.6574 88.8983 -212606.9328 18648.3389 0.0000 0.0000 34458.8310 -155338.5823 298.8449 -189797.4134 -155243.9405 299.1733 192.2598 227.8304 561697.7963 0.5269 0.4730 PRESSURE: 4588000 -206.116 130.176 -15.3039 130.176 -249.709 -47.2001 -15.303 -47.2009 -48.7895 GPRESSURE: 4588000 -100.265 154.891 0.614161 31.3473 -233.405 -80.1741 -31.9844 -35.5239 -74.4106 PRESSAVG: 4588000 -14.8002 -3.04584 -12.282 -3.04578 3.29725 9.78868 -12.282 9.78867 1.84114 GPRESSAVG: 4588000 -14.9384 -3.26265 -12.5908 -3.08186 3.32331 9.67091 -12.3306 10.146 1.89748 TIMING: 4588000 CPU: 12021.6, 0.0025765/step Wall: 12021.6, 0.0025765/step, 3.87333 hours remaining, 209.246094 MB of memory in use. ENERGY: 4588000 623.5531 1714.1130 1720.9368 104.4273 -211925.1245 17995.3003 0.0000 0.0000 34695.0127 -155071.7812 300.8931 -189766.7940 -154978.2502 299.7352 -168.2047 -136.0268 561854.3857 -3.2206 -3.2392 LDB: ============= START OF LOAD BALANCING ============== 12025.5 LDB: ============== END OF LOAD BALANCING =============== 12025.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12025.5 LDB: ============= START OF LOAD BALANCING ============== 12025.8 LDB: Largest compute 5795 load 0.019010 is 15.9% of average load 0.119518 LDB: Average compute 0.001344 is 1.1% of average load 0.119518 LDB: TIME 12025.8 LOAD: AVG 0.119518 MAX 0.164847 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.336 MB LDB: TIME 12025.8 LOAD: AVG 0.119518 MAX 0.164847 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.539 MB LDB: TIME 12025.8 LOAD: AVG 0.119518 MAX 0.164847 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.539 MB LDB: ============== END OF LOAD BALANCING =============== 12025.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12025.8 PRESSURE: 4589000 -277.616 -60.5819 128.07 -60.5811 -362.133 -10.1313 128.071 -10.1307 -58.0552 GPRESSURE: 4589000 -225.367 -22.2336 190.84 -64.6779 -273.171 6.34383 124.289 -68.4141 -93.5527 PRESSAVG: 4589000 22.9017 17.7221 16.8164 17.7221 -9.24136 -11.0863 16.8164 -11.0863 -3.65145 GPRESSAVG: 4589000 22.8422 18.0929 17.1654 17.1278 -9.0194 -10.4388 16.4267 -11.3616 -3.71046 TIMING: 4589000 CPU: 12024.2, 0.00258668/step Wall: 12024.2, 0.00258668/step, 3.88792 hours remaining, 207.882812 MB of memory in use. ENERGY: 4589000 623.9311 1785.0158 1691.1413 98.2274 -211870.9283 17927.7246 0.0000 0.0000 34306.3680 -155438.5201 297.5226 -189744.8881 -155342.4080 299.7747 -232.6015 -197.3635 561820.4308 3.3363 3.3708 PRESSURE: 4590000 -144.637 -52.6006 -176.035 -52.6003 -282.027 52.5374 -176.035 52.5376 -148.392 GPRESSURE: 4590000 -43.0529 17.8247 -111.118 -159.999 -271.988 65.4016 -134.263 26.3869 -154.18 PRESSAVG: 4590000 -12.039 8.04671 -2.23016 8.04671 19.5541 -3.16344 -2.23017 -3.16345 12.2839 GPRESSAVG: 4590000 -11.9461 7.86056 -2.59845 8.16178 19.3745 -3.58482 -1.65501 -3.06143 12.6403 TIMING: 4590000 CPU: 12026.7, 0.00257305/step Wall: 12026.7, 0.00257305/step, 3.86672 hours remaining, 207.953125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4590000 613.8096 1785.9095 1707.7938 103.9516 -212018.3641 17887.9021 0.0000 0.0000 34448.0293 -155470.9682 298.7512 -189918.9975 -155380.9665 299.6823 -191.6854 -156.4070 562839.2108 6.5997 6.6896 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4590000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4590000 WRITING COORDINATES TO RESTART FILE AT STEP 4590000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4590000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4591000 72.4347 -70.9195 -69.5028 -70.9194 -193.588 -9.23609 -69.5028 -9.23567 35.021 GPRESSURE: 4591000 144.271 -26.0058 -88.0748 -106.965 -158.243 -54.9097 -121.332 18.0926 15.229 PRESSAVG: 4591000 -26.6374 22.1345 -22.6249 22.1345 2.80043 4.23049 -22.6249 4.23051 17.92 GPRESSAVG: 4591000 -26.4563 22.4658 -22.2303 21.9215 2.59157 4.69897 -22.8667 4.15552 17.8923 TIMING: 4591000 CPU: 12029.4, 0.00265151/step Wall: 12029.4, 0.00265151/step, 3.98389 hours remaining, 207.953125 MB of memory in use. ENERGY: 4591000 607.1476 1792.9642 1713.0485 97.0462 -212549.0773 18283.3498 0.0000 0.0000 34445.7921 -155609.7288 298.7318 -190055.5209 -155514.4359 298.7184 -28.7109 0.4191 562053.1417 -1.9723 -1.9908 PRESSURE: 4592000 154.944 77.18 99.252 77.1803 28.6403 126.229 99.2505 126.231 157.179 GPRESSURE: 4592000 199.495 52.2705 103.547 69.2142 32.0085 156.272 82.9534 17.6122 205.637 PRESSAVG: 4592000 24.0063 -4.03583 -20.4692 -4.03579 -20.0409 36.433 -20.4693 36.433 -9.47775 GPRESSAVG: 4592000 23.6773 -4.02549 -20.5117 -4.04184 -19.9573 36.8041 -19.9467 36.2565 -9.41631 TIMING: 4592000 CPU: 12032, 0.00256561/step Wall: 12032, 0.00256561/step, 3.85412 hours remaining, 207.953125 MB of memory in use. ENERGY: 4592000 587.9820 1773.3082 1698.5683 106.0508 -212560.0161 18478.5766 0.0000 0.0000 34465.3097 -155450.2204 298.9010 -189915.5301 -155358.8354 298.6872 113.5879 145.7136 562803.3860 -1.8374 -1.8988 LDB: ============= START OF LOAD BALANCING ============== 12035.9 LDB: ============== END OF LOAD BALANCING =============== 12035.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12035.9 LDB: ============= START OF LOAD BALANCING ============== 12036.1 LDB: Largest compute 5795 load 0.019888 is 16.6% of average load 0.119601 LDB: Average compute 0.001347 is 1.1% of average load 0.119601 LDB: TIME 12036.1 LOAD: AVG 0.119601 MAX 0.161757 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.453 MB LDB: TIME 12036.1 LOAD: AVG 0.119601 MAX 0.161757 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.656 MB LDB: TIME 12036.1 LOAD: AVG 0.119601 MAX 0.161757 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.656 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12036.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12036.1 PRESSURE: 4593000 -76.6704 123.714 -8.16744 123.714 -64.433 75.4048 -8.16757 75.4044 -81.7414 GPRESSURE: 4593000 -53.6205 41.8977 -72.3429 125.3 -68.2367 129.618 -13.1541 122.035 -0.094397 PRESSAVG: 4593000 20.3743 39.0695 14.5198 39.0695 -9.05053 24.9339 14.5198 24.9339 -24.9834 GPRESSAVG: 4593000 20.3879 38.8421 14.512 39.5136 -8.91979 24.687 14.2819 24.9773 -24.8541 TIMING: 4593000 CPU: 12034.5, 0.00257732/step Wall: 12034.5, 0.00257732/step, 3.87099 hours remaining, 207.125000 MB of memory in use. ENERGY: 4593000 589.4038 1755.5246 1698.6416 95.9845 -212025.8014 18064.2735 0.0000 0.0000 34659.9158 -155162.0576 300.5888 -189821.9734 -155072.1630 299.3004 -74.2816 -40.6505 562387.2212 -4.5532 -4.4620 PRESSURE: 4594000 -91.7209 16.863 36.2268 16.8627 -0.215366 117.045 36.2263 117.045 -193.972 GPRESSURE: 4594000 -27.4809 -28.5367 118.222 66.7319 -4.14746 134.211 10.5481 92.5782 -153.985 PRESSAVG: 4594000 4.9077 52.6128 7.68539 52.6128 17.8565 22.7299 7.68536 22.7299 -15.9854 GPRESSAVG: 4594000 5.19144 52.7404 7.66675 52.5475 17.7933 22.0528 7.45072 23.2669 -16.0431 TIMING: 4594000 CPU: 12037.1, 0.00257402/step Wall: 12037.1, 0.00257402/step, 3.86533 hours remaining, 207.125000 MB of memory in use. ENERGY: 4594000 613.6035 1788.0639 1693.8712 103.5727 -211983.0657 18163.6318 0.0000 0.0000 34349.2140 -155271.1086 297.8942 -189620.3226 -155174.7182 299.3531 -95.3028 -61.8710 562692.9907 2.2596 2.3139 PRESSURE: 4595000 222.764 62.0856 -101.725 62.0861 94.023 -61.2847 -101.726 -61.2854 278.92 GPRESSURE: 4595000 208.524 7.8207 -124.605 115.383 139.245 -80.5673 -71.3529 -53.8464 335.421 PRESSAVG: 4595000 27.8324 -3.13077 14.1153 -3.13073 1.5731 39.8718 14.1153 39.8718 -19.113 GPRESSAVG: 4595000 27.7312 -3.10962 14.0656 -3.26237 1.81353 40.5573 13.7536 39.3057 -19.2304 TIMING: 4595000 CPU: 12039.7, 0.00257733/step Wall: 12039.7, 0.00257733/step, 3.86958 hours remaining, 207.125000 MB of memory in use. ENERGY: 4595000 604.8634 1839.1058 1706.4990 105.1138 -212659.1391 18576.7895 0.0000 0.0000 34490.4770 -155336.2907 299.1193 -189826.7676 -155242.6099 299.7031 198.5690 227.7301 561232.4411 3.4308 3.4381 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4595000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4595000 WRITING COORDINATES TO RESTART FILE AT STEP 4595000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4595000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4596000 -5.04515 51.7775 -9.97938 51.7788 -268.924 -137.249 -9.97895 -137.248 42.9362 GPRESSURE: 4596000 31.8111 42.1781 -35.4572 116.854 -249.77 -133.242 13.5616 -170.71 93.9383 PRESSAVG: 4596000 0.947292 10.6755 -11.2212 10.6755 20.3737 21.4791 -11.2212 21.479 -31.4031 GPRESSAVG: 4596000 0.948381 10.8856 -10.7669 10.5196 20.2559 21.0958 -11.0535 22.226 -31.395 TIMING: 4596000 CPU: 12042.3, 0.00258947/step Wall: 12042.3, 0.00258947/step, 3.88708 hours remaining, 207.125000 MB of memory in use. ENERGY: 4596000 625.2910 1792.4873 1718.3761 100.3126 -212203.9500 18106.6965 0.0000 0.0000 34298.8833 -155561.9032 297.4577 -189860.7865 -155473.3464 298.9154 -77.0111 -41.3403 561683.0827 -3.3607 -3.3969 LDB: ============= START OF LOAD BALANCING ============== 12046.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 12046.2 LDB: =============== DONE WITH MIGRATION ================ 12046.2 LDB: ============= START OF LOAD BALANCING ============== 12046.5 LDB: Largest compute 5837 load 0.019522 is 16.3% of average load 0.119570 LDB: Average compute 0.001344 is 1.1% of average load 0.119570 LDB: TIME 12046.5 LOAD: AVG 0.11957 MAX 0.165027 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.816 MB LDB: TIME 12046.5 LOAD: AVG 0.11957 MAX 0.165027 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.02 MB LDB: TIME 12046.5 LOAD: AVG 0.11957 MAX 0.165027 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.02 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12046.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12046.5 PRESSURE: 4597000 138.504 48.0357 -74.5167 48.036 119.631 18.9145 -74.5158 18.9151 3.59334 GPRESSURE: 4597000 128.456 -11.1901 -44.3007 110.523 206.662 16.1905 12.8818 -11.8773 28.7627 PRESSAVG: 4597000 -20.6547 -3.31782 3.05535 -3.31785 22.8978 14.6181 3.05535 14.6181 1.1814 GPRESSAVG: 4597000 -20.6845 -3.44763 2.6207 -3.06116 23.0276 14.6022 3.28454 14.3837 1.0028 TIMING: 4597000 CPU: 12044.9, 0.0025819/step Wall: 12044.9, 0.0025819/step, 3.875 hours remaining, 208.906250 MB of memory in use. ENERGY: 4597000 564.3605 1828.2160 1687.9246 108.6816 -212306.5177 18326.4614 0.0000 0.0000 34718.5598 -155072.3137 301.0974 -189790.8735 -154974.0313 299.7810 87.2428 121.2939 561249.3098 1.1415 1.1153 PRESSURE: 4598000 -69.4071 61.7678 -22.1876 61.7673 68.6642 -43.1612 -22.1873 -43.1608 182.433 GPRESSURE: 4598000 -63.732 -28.1754 -44.3324 -1.02077 90.0151 -36.1875 4.56369 -1.42727 251.76 PRESSAVG: 4598000 16.2568 -5.34785 11.9206 -5.34787 -16.6722 -25.177 11.9206 -25.177 11.94 GPRESSAVG: 4598000 16.1772 -5.42519 11.6022 -5.45511 -16.9153 -25.2964 11.7061 -25.1861 12.2365 TIMING: 4598000 CPU: 12047.4, 0.00256732/step Wall: 12047.4, 0.00256732/step, 3.85241 hours remaining, 208.906250 MB of memory in use. ENERGY: 4598000 588.4837 1722.5012 1699.7862 104.9324 -212706.3216 18389.7770 0.0000 0.0000 34705.1364 -155495.7048 300.9809 -190200.8412 -155402.8328 299.6683 60.5633 92.6812 560883.2650 3.8415 3.8328 PRESSURE: 4599000 112.429 -4.83122 7.24623 -4.83019 -33.4218 -17.6593 7.247 -17.6597 65.6068 GPRESSURE: 4599000 120.49 24.1979 -19.2383 -41.0756 19.5068 -11.1805 -0.248975 -25.1735 83.2973 PRESSAVG: 4599000 2.43319 6.481 20.0688 6.48098 21.9752 -13.8878 20.0688 -13.8878 1.34854 GPRESSAVG: 4599000 2.29135 6.65175 20.5046 6.42226 22.0687 -13.7038 20.2043 -14.481 1.31791 TIMING: 4599000 CPU: 12050, 0.00256931/step Wall: 12050, 0.00256931/step, 3.85467 hours remaining, 208.906250 MB of memory in use. ENERGY: 4599000 553.9816 1726.5948 1714.1072 100.8468 -212224.2372 18304.6522 0.0000 0.0000 34302.8346 -155521.2201 297.4920 -189824.0547 -155428.3563 298.4128 48.2048 74.4313 560172.7938 8.5857 8.5593 PRESSURE: 4600000 155.645 -54.2711 -38.9777 -54.2708 341.19 43.9194 -38.9777 43.9195 50.8238 GPRESSURE: 4600000 201.362 -7.89454 7.50944 -156.695 377.99 9.11904 -37.0985 39.4907 74.7043 PRESSAVG: 4600000 0.841919 12.3643 -28.0001 12.3643 9.90832 36.0548 -28.0001 36.0548 -15.1486 GPRESSAVG: 4600000 0.896042 12.4107 -27.974 12.395 10.2409 36.178 -27.8686 36.2736 -15.3164 TIMING: 4600000 CPU: 12052.6, 0.00256642/step Wall: 12052.6, 0.00256642/step, 3.84962 hours remaining, 208.906250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4600000 587.4561 1741.9826 1710.1980 101.4919 -212699.1367 18714.8703 0.0000 0.0000 34483.4701 -155359.6678 299.0585 -189843.1379 -155255.5582 299.1061 182.5531 218.0187 562466.0754 -1.4661 -1.3931 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4600000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4600000 WRITING COORDINATES TO RESTART FILE AT STEP 4600000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4600000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 12057.2 LDB: ============== END OF LOAD BALANCING =============== 12057.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12057.2 LDB: ============= START OF LOAD BALANCING ============== 12057.5 LDB: Largest compute 5838 load 0.019668 is 16.4% of average load 0.119592 LDB: Average compute 0.001341 is 1.1% of average load 0.119592 LDB: TIME 12057.5 LOAD: AVG 0.119592 MAX 0.160573 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.137 MB LDB: TIME 12057.5 LOAD: AVG 0.119592 MAX 0.160573 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.211 MB LDB: TIME 12057.5 LOAD: AVG 0.119592 MAX 0.160573 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.211 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12057.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12057.5 PRESSURE: 4601000 81.3459 126.882 33.5526 126.88 17.26 -70.5024 33.5524 -70.503 -62.1072 GPRESSURE: 4601000 90.356 125.161 79.24 106.143 47.65 -15.5735 -18.317 -101.288 -3.89357 PRESSAVG: 4601000 -18.9244 -16.5322 -9.47528 -16.5322 4.27077 28.9901 -9.4753 28.9901 14.618 GPRESSAVG: 4601000 -18.7765 -16.0835 -9.66498 -16.8675 4.07681 29.0346 -9.43843 28.9842 14.6266 TIMING: 4601000 CPU: 12055.9, 0.0032992/step Wall: 12055.9, 0.0032992/step, 4.94789 hours remaining, 208.593750 MB of memory in use. ENERGY: 4601000 607.9265 1822.9399 1706.3803 97.7799 -212560.2555 18213.6137 0.0000 0.0000 34833.8122 -155277.8031 302.0969 -190111.6152 -155181.1856 299.3690 12.1662 44.7042 559657.8299 -0.0119 -0.0244 PRESSURE: 4602000 -38.2977 -105.095 142.133 -105.095 188.427 227.889 142.133 227.889 -1.03395 GPRESSURE: 4602000 11.4957 -166.002 114.245 -27.2261 197.74 218.909 203.428 256.488 42.1671 PRESSAVG: 4602000 -42.4941 -9.44942 -13.885 -9.44943 55.4191 15.8316 -13.885 15.8316 -3.03398 GPRESSAVG: 4602000 -42.4552 -9.5477 -13.7812 -9.14109 55.391 15.9905 -13.8419 15.851 -3.0386 TIMING: 4602000 CPU: 12058.4, 0.00257657/step Wall: 12058.4, 0.00257657/step, 3.86342 hours remaining, 208.664062 MB of memory in use. ENERGY: 4602000 592.9034 1760.9094 1707.2891 100.4148 -212129.9012 18269.0648 0.0000 0.0000 34554.3969 -155144.9228 299.6736 -189699.3197 -155049.9315 299.5121 49.6986 83.8010 562597.4215 3.2970 3.2991 PRESSURE: 4603000 109.998 -34.2816 -147.083 -34.2815 19.2802 104.154 -147.084 104.153 -94.8382 GPRESSURE: 4603000 114.251 -81.2331 -91.1557 -105.32 75.1838 9.51723 -170.56 34.0234 -55.2093 PRESSAVG: 4603000 -13.5385 -15.1717 1.42457 -15.1717 22.2001 -14.1559 1.42456 -14.1558 -12.6587 GPRESSAVG: 4603000 -13.2287 -15.2401 1.15813 -15.6428 22.0795 -14.1975 1.8515 -14.127 -12.8066 TIMING: 4603000 CPU: 12061, 0.00257048/step Wall: 12061, 0.00257048/step, 3.85358 hours remaining, 208.664062 MB of memory in use. ENERGY: 4603000 586.5059 1770.4051 1711.6659 96.7172 -212171.0779 18156.8426 0.0000 0.0000 34833.0598 -155015.8815 302.0904 -189848.9413 -154919.4968 300.2151 11.4800 44.7418 562169.9305 -1.3324 -1.3186 PRESSURE: 4604000 -166.016 -11.2128 75.9801 -11.2118 -59.3402 -59.0674 75.9789 -59.068 -109.961 GPRESSURE: 4604000 -108.07 1.51836 113.787 52.6329 2.4101 -82.9648 101.922 -61.8251 -126.983 PRESSAVG: 4604000 -5.21976 35.4479 3.14944 35.448 -2.44981 -34.1976 3.14949 -34.1976 5.88198 GPRESSAVG: 4604000 -5.21956 35.3641 3.46088 35.8542 -2.41391 -34.3726 2.46208 -34.1159 5.84679 TIMING: 4604000 CPU: 12063.6, 0.00257592/step Wall: 12063.6, 0.00257592/step, 3.86102 hours remaining, 208.855469 MB of memory in use. ENERGY: 4604000 592.2017 1768.0578 1731.4377 108.0330 -212449.0324 18158.4857 0.0000 0.0000 34818.2492 -155272.5673 301.9619 -190090.8165 -155176.3597 299.9706 -111.7721 -77.5476 561444.8735 -0.5959 -0.5956 LDB: ============= START OF LOAD BALANCING ============== 12067.5 LDB: ============== END OF LOAD BALANCING =============== 12067.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12067.5 LDB: ============= START OF LOAD BALANCING ============== 12067.8 LDB: Largest compute 5795 load 0.020306 is 17.0% of average load 0.119615 LDB: Average compute 0.001345 is 1.1% of average load 0.119615 LDB: TIME 12067.8 LOAD: AVG 0.119615 MAX 0.166282 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.578 MB LDB: TIME 12067.8 LOAD: AVG 0.119615 MAX 0.166282 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.781 MB LDB: TIME 12067.8 LOAD: AVG 0.119615 MAX 0.166282 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.781 MB LDB: ============== END OF LOAD BALANCING =============== 12067.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12067.8 PRESSURE: 4605000 -144.902 -18.2413 -31.0214 -18.2405 13.3347 -73.4314 -31.0215 -73.4315 279.022 GPRESSURE: 4605000 -99.7267 77.9027 -14.7047 -3.83901 60.8921 -39.9604 -38.558 -57.2634 289.899 PRESSAVG: 4605000 21.6212 47.9445 -1.35645 47.9445 -17.9547 24.0777 -1.35645 24.0777 -11.1899 GPRESSAVG: 4605000 21.5925 48.3511 -1.62147 47.807 -17.9981 24.4565 -1.1948 23.83 -11.2725 TIMING: 4605000 CPU: 12066.2, 0.00258813/step Wall: 12066.2, 0.00258813/step, 3.8786 hours remaining, 207.167969 MB of memory in use. ENERGY: 4605000 616.7076 1793.2087 1741.3666 101.7039 -212534.9864 18378.5998 0.0000 0.0000 34556.5289 -155346.8709 299.6921 -189903.3998 -155258.4818 299.6563 49.1516 83.6880 560646.1233 -2.5078 -2.5593 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4605000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4605000 WRITING COORDINATES TO RESTART FILE AT STEP 4605000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4605000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4606000 -99.2787 157.797 139.334 157.797 -135.467 88.0669 139.335 88.0659 -166.191 GPRESSURE: 4606000 -48.0836 198.356 169.153 99.516 -99.7671 121.143 130.093 94.7272 -144.417 PRESSAVG: 4606000 -9.76787 -7.87059 -6.72291 -7.87061 -11.707 -2.00473 -6.7229 -2.00476 19.2086 GPRESSAVG: 4606000 -9.90395 -8.36836 -6.36447 -8.06221 -11.2495 -2.18592 -7.02879 -1.93746 19.0879 TIMING: 4606000 CPU: 12069.2, 0.0030386/step Wall: 12069.2, 0.0030386/step, 4.55283 hours remaining, 207.167969 MB of memory in use. ENERGY: 4606000 601.9538 1787.0066 1690.9381 96.5000 -212001.5253 18066.1835 0.0000 0.0000 34604.2730 -155154.6703 300.1062 -189758.9433 -155061.1760 299.7128 -133.6457 -97.4226 560954.5803 -0.7554 -0.6885 PRESSURE: 4607000 -142.485 -38.4123 2.38819 -38.4127 -41.1546 111.474 2.3891 111.473 -290.789 GPRESSURE: 4607000 -134.07 -48.6396 41.8265 -1.67333 39.5854 75.2425 47.9883 143.093 -291.763 PRESSAVG: 4607000 -30.2116 -3.63486 24.1388 -3.63486 47.6217 -2.82782 24.1388 -2.82783 -0.0986234 GPRESSAVG: 4607000 -30.0147 -3.42131 23.7696 -3.78157 47.4122 -2.99329 24.569 -2.54653 0.00689608 TIMING: 4607000 CPU: 12071.8, 0.00257444/step Wall: 12071.8, 0.00257444/step, 3.85665 hours remaining, 207.167969 MB of memory in use. ENERGY: 4607000 593.9793 1744.6764 1726.9090 105.5053 -211819.5699 18032.5697 0.0000 0.0000 34349.9182 -155266.0118 297.9003 -189615.9301 -155176.4464 299.4012 -158.1428 -128.7493 562200.3487 5.7705 5.8015 PRESSURE: 4608000 -96.1034 -249.99 89.0714 -249.99 -135.653 49.6705 89.0722 49.6716 97.8732 GPRESSURE: 4608000 -106.723 -254.439 116.394 -182.913 -87.5979 52.3375 39.4424 49.6237 159.857 PRESSAVG: 4608000 2.65598 -0.35775 19.7971 -0.35774 -19.9366 15.697 19.7971 15.697 23.1605 GPRESSAVG: 4608000 2.77404 -0.554053 20.4324 -0.275959 -19.9803 15.7263 19.3617 15.6804 23.255 TIMING: 4608000 CPU: 12074.4, 0.00257054/step Wall: 12074.4, 0.00257054/step, 3.8501 hours remaining, 207.167969 MB of memory in use. ENERGY: 4608000 613.9903 1752.5776 1705.3313 94.0478 -211912.7484 18012.3101 0.0000 0.0000 34598.2088 -155136.2825 300.0536 -189734.4913 -155040.5449 300.0752 -44.6276 -11.4882 560602.6508 1.9600 2.0162 LDB: ============= START OF LOAD BALANCING ============== 12078.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 12078.3 LDB: =============== DONE WITH MIGRATION ================ 12078.3 LDB: ============= START OF LOAD BALANCING ============== 12078.5 LDB: Largest compute 5795 load 0.019592 is 16.4% of average load 0.119497 LDB: Average compute 0.001349 is 1.1% of average load 0.119497 LDB: TIME 12078.5 LOAD: AVG 0.119497 MAX 0.16199 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.125 MB LDB: TIME 12078.5 LOAD: AVG 0.119497 MAX 0.16199 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.328 MB LDB: TIME 12078.5 LOAD: AVG 0.119497 MAX 0.16199 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.328 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12078.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12078.5 PRESSURE: 4609000 -215.294 -12.794 -32.7981 -12.7929 154.239 -80.192 -32.7976 -80.1917 -78.3518 GPRESSURE: 4609000 -264.301 -46.4005 -12.2375 -43.7545 231.619 -97.5205 -11.8255 -91.952 2.39742 PRESSAVG: 4609000 -23.7632 -1.10624 7.6808 -1.10626 -25.8245 -10.8443 7.68079 -10.8444 46.1376 GPRESSAVG: 4609000 -23.6578 -1.44702 7.77443 -0.937469 -25.8275 -10.9213 7.83736 -10.5846 46.0544 TIMING: 4609000 CPU: 12076.9, 0.00257704/step Wall: 12076.9, 0.00257704/step, 3.85911 hours remaining, 209.757812 MB of memory in use. ENERGY: 4609000 608.0781 1767.7057 1723.2409 101.9832 -211958.0422 18006.8006 0.0000 0.0000 34491.5838 -155258.6498 299.1289 -189750.2337 -155164.6976 299.8148 -46.4688 -10.0948 562210.9906 -1.1500 -1.1436 PRESSURE: 4610000 -426.682 -119.838 202.025 -119.837 -42.8873 -155.86 202.024 -155.86 10.2979 GPRESSURE: 4610000 -376 -31.2941 238.71 -156.753 -18.9466 -113.796 124.527 -187.389 29.6802 PRESSAVG: 4610000 -25.0445 7.8938 -2.29722 7.89382 35.0429 -18.163 -2.2972 -18.1629 -11.7855 GPRESSAVG: 4610000 -24.8569 7.80577 -2.80211 8.1762 34.9267 -18.2676 -2.35077 -18.447 -11.7573 TIMING: 4610000 CPU: 12079.5, 0.00256564/step Wall: 12079.5, 0.00256564/step, 3.84133 hours remaining, 209.828125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4610000 599.5989 1799.7398 1715.8801 103.3748 -212034.8535 18001.2568 0.0000 0.0000 34334.7253 -155480.2776 297.7685 -189815.0029 -155383.1535 299.3517 -153.0904 -121.7553 561420.5416 -0.5957 -0.5625 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4610000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4610000 WRITING COORDINATES TO RESTART FILE AT STEP 4610000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4610000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4611000 1.36683 -110.357 74.0465 -110.356 -193.829 -72.5146 74.047 -72.5146 -195.533 GPRESSURE: 4611000 -0.584369 -68.5924 68.775 -150.297 -126.265 -119.931 81.369 -26.8801 -152.045 PRESSAVG: 4611000 19.1017 18.4602 53.5187 18.4602 -13.4113 -4.73487 53.5187 -4.73491 22.4463 GPRESSAVG: 4611000 19.0839 19.0682 53.6074 17.5464 -13.2419 -4.48908 53.4004 -4.31046 22.1729 TIMING: 4611000 CPU: 12082.1, 0.00258303/step Wall: 12082.1, 0.00258303/step, 3.86666 hours remaining, 209.828125 MB of memory in use. ENERGY: 4611000 629.1165 1767.4597 1698.1267 96.4486 -212282.0417 18238.3075 0.0000 0.0000 34300.8583 -155551.7243 297.4748 -189852.5826 -155464.7121 298.6400 -129.3319 -92.9648 562844.1845 9.3789 9.3383 PRESSURE: 4612000 -283.803 -14.5512 -67.8558 -14.5524 -92.5811 -129.219 -67.8555 -129.218 -13.224 GPRESSURE: 4612000 -320.516 -65.8613 56.1724 -25.0357 6.44589 -177.147 14.2315 -75.9426 21.0933 PRESSAVG: 4612000 2.38919 -15.8279 -20.5182 -15.828 15.8427 0.49283 -20.5182 0.49283 -25.9227 GPRESSAVG: 4612000 2.03892 -16.2792 -20.3614 -15.3341 15.7563 0.536927 -20.6842 0.350031 -25.3738 TIMING: 4612000 CPU: 12084.6, 0.002568/step Wall: 12084.6, 0.002568/step, 3.84344 hours remaining, 209.828125 MB of memory in use. ENERGY: 4612000 636.2329 1807.7748 1716.0872 106.1328 -212279.0406 18141.1291 0.0000 0.0000 34175.0561 -155696.6277 296.3838 -189871.6838 -155605.0034 298.3178 -129.8694 -97.6591 562587.3049 -2.5636 -2.5262 LDB: ============= START OF LOAD BALANCING ============== 12088.6 LDB: ============== END OF LOAD BALANCING =============== 12088.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12088.6 LDB: ============= START OF LOAD BALANCING ============== 12088.8 LDB: Largest compute 5795 load 0.020419 is 17.1% of average load 0.119524 LDB: Average compute 0.001348 is 1.1% of average load 0.119524 LDB: TIME 12088.8 LOAD: AVG 0.119524 MAX 0.165862 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.52 MB LDB: TIME 12088.8 LOAD: AVG 0.119524 MAX 0.165862 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.723 MB LDB: TIME 12088.8 LOAD: AVG 0.119524 MAX 0.165862 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.723 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12088.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12088.8 PRESSURE: 4613000 -123 70.8267 -90.4982 70.8267 93.4562 -4.75021 -90.4983 -4.75094 -129.034 GPRESSURE: 4613000 -77.827 54.7091 -164.959 64.8754 49.9091 43.6774 -55.7507 -20.4799 -39.5694 PRESSAVG: 4613000 -26.9806 3.06458 -18.8426 3.06458 13.0376 11.9517 -18.8426 11.9517 13.7486 GPRESSAVG: 4613000 -26.9369 3.16696 -18.8014 2.95621 13.3375 12.3729 -18.4644 11.424 13.5277 TIMING: 4613000 CPU: 12087.2, 0.00258547/step Wall: 12087.2, 0.00258547/step, 3.86886 hours remaining, 207.246094 MB of memory in use. ENERGY: 4613000 609.1123 1767.4361 1714.8554 106.6017 -212525.7784 18166.7599 0.0000 0.0000 34446.3537 -155714.6594 298.7366 -190161.0131 -155621.2575 298.9223 -52.8591 -22.4958 560802.1035 -0.0648 -0.0239 PRESSURE: 4614000 -330.087 161.56 -17.0571 161.56 -392.489 -28.7434 -17.0588 -28.7429 117.541 GPRESSURE: 4614000 -293.271 114.765 -35.3193 170.543 -352.702 -41.4274 15.3777 -85.5942 146.221 PRESSAVG: 4614000 -12.3821 11.3566 -6.64116 11.3566 -19.1187 23.8128 -6.64116 23.8128 28.7788 GPRESSAVG: 4614000 -12.1726 11.5123 -6.87013 11.3687 -19.5032 23.9704 -6.52844 24.0505 28.7801 TIMING: 4614000 CPU: 12089.8, 0.00256932/step Wall: 12089.8, 0.00256932/step, 3.84399 hours remaining, 207.246094 MB of memory in use. ENERGY: 4614000 616.5650 1807.4792 1700.5954 98.9463 -212326.6001 18008.0998 0.0000 0.0000 34453.4303 -155641.4840 298.7980 -190094.9143 -155550.0390 298.4590 -201.6783 -166.5843 561420.1379 -0.9073 -0.9653 PRESSURE: 4615000 -16.0315 68.2048 -35.2036 68.205 -48.5328 -52.9799 -35.2044 -52.9813 -112.728 GPRESSURE: 4615000 60.0754 -25.447 -77.3368 75.3506 -72.5636 -106.977 -116.428 -6.91054 -66.3931 PRESSAVG: 4615000 -1.65385 24.2268 -2.84691 24.2268 -0.851319 -5.19959 -2.84689 -5.19961 -3.36928 GPRESSAVG: 4615000 -1.62691 23.8943 -2.49812 24.5916 -1.05679 -5.38164 -3.33486 -5.21099 -3.37164 TIMING: 4615000 CPU: 12092.4, 0.00256667/step Wall: 12092.4, 0.00256667/step, 3.83931 hours remaining, 207.246094 MB of memory in use. ENERGY: 4615000 598.2201 1796.1321 1732.7159 100.7443 -212274.5251 18350.0745 0.0000 0.0000 34277.0891 -155419.5491 297.2687 -189696.6381 -155326.6087 299.1387 -59.0974 -26.2938 562735.6912 -1.9581 -2.0184 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4615000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4615000 WRITING COORDINATES TO RESTART FILE AT STEP 4615000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4615000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4616000 -57.1268 74.5485 -80.0593 74.5484 -55.2828 12.9334 -80.0587 12.9343 40.2531 GPRESSURE: 4616000 -43.7357 92.8777 -28.4291 28.8701 -61.9362 -53.2745 -75.9621 57.4845 141.049 PRESSAVG: 4616000 24.8799 11.3215 -9.87831 11.3215 -19.7449 -14.5151 -9.87828 -14.5152 18.0961 GPRESSAVG: 4616000 24.6805 11.537 -9.93125 10.7788 -19.4121 -14.903 -9.35789 -14.2549 17.9433 TIMING: 4616000 CPU: 12095, 0.00262639/step Wall: 12095, 0.00262639/step, 3.92791 hours remaining, 207.371094 MB of memory in use. ENERGY: 4616000 599.1004 1785.5634 1715.1947 102.5469 -212485.5482 18333.7876 0.0000 0.0000 34306.4935 -155642.8618 297.5237 -189949.3552 -155550.5811 298.8097 -24.0522 11.7925 561551.0839 7.7437 7.7372 LDB: ============= START OF LOAD BALANCING ============== 12098.9 LDB: ============== END OF LOAD BALANCING =============== 12098.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12098.9 LDB: ============= START OF LOAD BALANCING ============== 12099.2 LDB: Largest compute 5795 load 0.020685 is 17.3% of average load 0.119547 LDB: Average compute 0.001343 is 1.1% of average load 0.119547 LDB: TIME 12099.2 LOAD: AVG 0.119547 MAX 0.163766 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.812 MB LDB: TIME 12099.2 LOAD: AVG 0.119547 MAX 0.163766 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.016 MB LDB: TIME 12099.2 LOAD: AVG 0.119547 MAX 0.163766 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.016 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12099.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12099.2 PRESSURE: 4617000 -54.6326 63.4225 44.5923 63.4223 -124.165 -50.2475 44.5918 -50.2471 -244.367 GPRESSURE: 4617000 -31.9852 47.343 66.6507 109.645 -60.875 -81.6124 5.83185 -51.3125 -229.721 PRESSAVG: 4617000 -3.05227 -4.54607 5.88229 -4.54603 -2.69737 -0.652293 5.88224 -0.6523 15.2325 GPRESSAVG: 4617000 -3.23028 -4.57394 6.05818 -4.11388 -2.66367 0.00269748 5.95199 -1.10771 15.2452 TIMING: 4617000 CPU: 12097.6, 0.00259202/step Wall: 12097.6, 0.00259202/step, 3.8758 hours remaining, 207.882812 MB of memory in use. ENERGY: 4617000 583.2137 1785.4137 1710.6912 106.3216 -212423.1423 18226.2735 0.0000 0.0000 34523.6321 -155487.5965 299.4068 -190011.2286 -155393.6949 298.3958 -141.0552 -107.5270 562841.0126 3.1610 3.1171 PRESSURE: 4618000 -158.97 79.4518 10.26 79.4514 -49.4461 43.6017 10.26 43.6023 -43.03 GPRESSURE: 4618000 -154.474 25.1091 82.1529 135.8 3.46967 10.0773 7.52561 81.2374 2.79879 PRESSAVG: 4618000 -3.67058 30.0228 33.6136 30.0228 3.17035 -9.52227 33.6136 -9.52223 -0.909305 GPRESSAVG: 4618000 -3.60761 30.0677 33.7222 29.6785 3.19729 -9.38269 33.29 -9.50895 -1.00671 TIMING: 4618000 CPU: 12100.2, 0.00256489/step Wall: 12100.2, 0.00256489/step, 3.83451 hours remaining, 208.121094 MB of memory in use. ENERGY: 4618000 607.4567 1765.9084 1721.5272 93.4762 -211924.3170 18064.0822 0.0000 0.0000 34393.6910 -155278.1753 298.2799 -189671.8663 -155184.2255 299.1566 -83.8154 -49.4017 561081.5338 -0.4698 -0.4723 PRESSURE: 4619000 -21.9861 -139.702 102.853 -139.701 -58.1686 -14.675 102.854 -14.6743 -80.5246 GPRESSURE: 4619000 -5.67383 -191.168 121.799 -133.666 -24.0238 -21.5058 64.1034 39.457 -20.9541 PRESSAVG: 4619000 -5.08317 2.18204 -3.3407 2.18208 23.2014 -15.3143 -3.34074 -15.3143 -32.032 GPRESSAVG: 4619000 -4.96228 2.59376 -3.45113 1.91902 22.9354 -15.517 -3.47114 -15.5198 -31.733 TIMING: 4619000 CPU: 12102.7, 0.00256285/step Wall: 12102.7, 0.00256285/step, 3.83075 hours remaining, 208.121094 MB of memory in use. ENERGY: 4619000 630.4017 1754.7997 1730.9448 107.7504 -212478.6286 18459.0588 0.0000 0.0000 34716.6919 -155078.9813 301.0812 -189795.6732 -154978.2358 299.2932 -53.5598 -16.8839 562956.0669 -4.6379 -4.5866 PRESSURE: 4620000 -267.983 171.634 -80.7926 171.636 -417.011 269.771 -80.7935 269.771 -142.151 GPRESSURE: 4620000 -241.634 206.418 -68.7615 151.409 -413.249 294.183 -77.1993 215.245 -54.0343 PRESSAVG: 4620000 17.2819 11.0227 34.5597 11.0227 28.4882 10.3562 34.5597 10.3562 -35.0167 GPRESSAVG: 4620000 17.0865 10.1916 34.6403 11.3584 28.523 10.271 34.726 10.8406 -34.9128 TIMING: 4620000 CPU: 12105.3, 0.00256724/step Wall: 12105.3, 0.00256724/step, 3.8366 hours remaining, 208.121094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4620000 622.5245 1772.8530 1704.3318 109.9175 -211932.0594 17953.2925 0.0000 0.0000 34515.8940 -155253.2461 299.3397 -189769.1402 -155166.9546 299.5314 -275.7151 -236.3057 564065.3519 3.5845 3.5656 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4620000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4620000 WRITING COORDINATES TO RESTART FILE AT STEP 4620000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4620000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 12111.4 LDB: ============== END OF LOAD BALANCING =============== 12111.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12111.4 LDB: ============= START OF LOAD BALANCING ============== 12111.6 LDB: Largest compute 5795 load 0.019768 is 16.6% of average load 0.119430 LDB: Average compute 0.001349 is 1.1% of average load 0.119430 LDB: TIME 12111.6 LOAD: AVG 0.11943 MAX 0.16434 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.965 MB LDB: TIME 12111.6 LOAD: AVG 0.11943 MAX 0.16434 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.168 MB LDB: TIME 12111.6 LOAD: AVG 0.11943 MAX 0.16434 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.168 MB LDB: ============== END OF LOAD BALANCING =============== 12111.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12111.6 PRESSURE: 4621000 -323.656 -123.982 40.3493 -123.981 -266.768 -49.3514 40.3487 -49.3509 -32.81 GPRESSURE: 4621000 -267.967 -160.155 39.0924 -104.804 -199.948 33.8313 -25.6402 -131.499 -60.8661 PRESSAVG: 4621000 14.8169 23.6879 14.5748 23.6879 2.18281 23.5335 14.5748 23.5334 6.62394 GPRESSAVG: 4621000 14.5971 24.3111 14.342 23.2319 2.23915 23.2427 15.074 23.211 6.56877 TIMING: 4621000 CPU: 12110, 0.00474363/step Wall: 12110, 0.00474363/step, 7.08777 hours remaining, 207.863281 MB of memory in use. ENERGY: 4621000 628.1535 1795.6741 1730.6687 100.6329 -211839.3309 17946.8571 0.0000 0.0000 34815.3452 -154821.9994 301.9367 -189637.3446 -154726.0634 300.3310 -207.7446 -176.2602 562254.2476 7.8746 7.8017 PRESSURE: 4622000 -15.9144 -129.67 30.8985 -129.67 -60.9961 45.6855 30.8989 45.686 31.2181 GPRESSURE: 4622000 29.468 -100.922 1.26454 -130.612 -18.1057 121.392 7.90612 63.4119 36.0755 PRESSAVG: 4622000 4.27491 -1.44691 5.62991 -1.44686 25.0399 -19.565 5.62992 -19.565 -12.214 GPRESSAVG: 4622000 4.21583 -1.78513 5.53785 -1.03616 25.0195 -19.3615 5.28036 -19.8426 -12.2097 TIMING: 4622000 CPU: 12112.6, 0.00257212/step Wall: 12112.6, 0.00257212/step, 3.84246 hours remaining, 208.269531 MB of memory in use. ENERGY: 4622000 595.7044 1800.8515 1710.0598 114.4866 -212564.3051 18247.8982 0.0000 0.0000 34559.3658 -155535.9390 299.7167 -190095.3047 -155441.9187 299.7959 -15.2308 15.8126 561024.6656 5.7003 5.6752 PRESSURE: 4623000 -109.311 -45.4922 -111.521 -45.4923 9.9536 131.682 -111.52 131.681 -164.598 GPRESSURE: 4623000 -66.081 -102.583 -132.023 -39.4955 17.5499 170.699 -80.8017 91.0171 -118.003 PRESSAVG: 4623000 -12.6899 -24.1153 -11.449 -24.1153 -12.5106 16.234 -11.449 16.234 28.4887 GPRESSAVG: 4623000 -12.5982 -23.4505 -10.9765 -24.6452 -12.7173 16.4023 -11.3479 16.5178 28.562 TIMING: 4623000 CPU: 12115.2, 0.00257279/step Wall: 12115.2, 0.00257279/step, 3.84275 hours remaining, 208.269531 MB of memory in use. ENERGY: 4623000 595.1671 1797.2828 1699.9944 103.1503 -212051.8552 18113.9696 0.0000 0.0000 34430.1066 -155312.1844 298.5957 -189742.2910 -155213.1589 299.2822 -87.9851 -55.5112 562394.4721 1.0961 1.0822 PRESSURE: 4624000 -125.55 5.75733 46.5311 5.7571 -70.8948 -200.16 46.5307 -200.158 -26.8436 GPRESSURE: 4624000 -106.177 -57.6547 17.474 44.2323 -8.76773 -231.364 147.321 -155.181 -3.2598 PRESSAVG: 4624000 8.06076 -11.7003 -14.3277 -11.7003 16.9031 -14.9164 -14.3277 -14.9164 -21.1109 GPRESSAVG: 4624000 7.82684 -12.3208 -14.8301 -11.1166 17.1035 -15.0636 -14.0534 -15.2808 -21.2532 TIMING: 4624000 CPU: 12117.7, 0.00257494/step Wall: 12117.7, 0.00257494/step, 3.84524 hours remaining, 208.269531 MB of memory in use. ENERGY: 4624000 608.8204 1769.8331 1709.4374 100.6019 -212485.3425 18168.6151 0.0000 0.0000 34417.4329 -155710.6017 298.4858 -190128.0346 -155617.8147 299.6554 -74.4294 -39.4016 560145.0134 1.2843 1.2257 LDB: ============= START OF LOAD BALANCING ============== 12121.7 LDB: ============== END OF LOAD BALANCING =============== 12121.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12121.7 LDB: ============= START OF LOAD BALANCING ============== 12121.9 LDB: Largest compute 5795 load 0.020845 is 17.4% of average load 0.119542 LDB: Average compute 0.001354 is 1.1% of average load 0.119542 LDB: TIME 12121.9 LOAD: AVG 0.119542 MAX 0.165744 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.836 MB LDB: TIME 12121.9 LOAD: AVG 0.119542 MAX 0.165744 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.836 MB LDB: TIME 12121.9 LOAD: AVG 0.119542 MAX 0.165744 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.836 MB LDB: ============== END OF LOAD BALANCING =============== 12121.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12121.9 PRESSURE: 4625000 -370.08 140.964 91.18 140.965 -283.995 -145.87 91.179 -145.868 -455.661 GPRESSURE: 4625000 -346.285 153.163 180.566 155.767 -269.927 -63.454 43.6065 -223.036 -396.82 PRESSAVG: 4625000 10.2412 -19.4913 4.43713 -19.4913 3.11786 -1.49261 4.43711 -1.49262 -9.30657 GPRESSAVG: 4625000 10.4141 -19.5069 4.44999 -19.7396 3.02584 -1.53676 4.42911 -1.05684 -9.45604 TIMING: 4625000 CPU: 12120.3, 0.00259001/step Wall: 12120.3, 0.00259001/step, 3.86703 hours remaining, 208.652344 MB of memory in use. ENERGY: 4625000 591.6259 1767.2559 1735.6867 101.3070 -211801.7768 17746.3162 0.0000 0.0000 34387.6995 -155471.8855 298.2280 -189859.5850 -155366.9259 298.4985 -369.9120 -337.6772 562661.2105 1.3508 1.3280 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4625000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4625000 WRITING COORDINATES TO RESTART FILE AT STEP 4625000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4625000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4626000 -183.271 88.9779 35.5001 88.9776 194.923 -25.027 35.5 -25.0264 149.5 GPRESSURE: 4626000 -139.066 120.249 83.6293 -33.2802 239.062 15.3789 1.80639 22.6945 161.588 PRESSAVG: 4626000 -4.13835 10.3665 1.31282 10.3665 20.832 -15.9046 1.31279 -15.9046 1.65781 GPRESSAVG: 4626000 -4.0218 10.9357 1.78929 9.9358 20.8905 -15.8682 1.09951 -16.0088 1.67138 TIMING: 4626000 CPU: 12122.9, 0.00258845/step Wall: 12122.9, 0.00258845/step, 3.86398 hours remaining, 208.722656 MB of memory in use. ENERGY: 4626000 578.9106 1782.5390 1701.2097 112.8618 -212607.7990 18520.6481 0.0000 0.0000 34403.0213 -155508.6085 298.3608 -189911.6297 -155411.9418 299.0474 53.7176 87.1948 562235.3564 6.1172 6.1800 PRESSURE: 4627000 180.297 -216.685 300.963 -216.684 -156.153 10.6145 300.962 10.6143 -27.2166 GPRESSURE: 4627000 258.057 -154.43 251.035 -249.777 -152.531 17.7189 311.976 -2.35478 -14.607 PRESSAVG: 4627000 11.2253 -19.4649 -11.1045 -19.4649 3.10626 12.692 -11.1044 12.692 -2.34334 GPRESSAVG: 4627000 10.924 -19.8044 -11.5909 -19.1592 3.35365 12.5379 -11.162 12.8404 -2.08859 TIMING: 4627000 CPU: 12125.5, 0.00257632/step Wall: 12125.5, 0.00257632/step, 3.84516 hours remaining, 208.722656 MB of memory in use. ENERGY: 4627000 642.4154 1772.9529 1714.1239 99.0003 -212108.2159 18253.6187 0.0000 0.0000 34491.6688 -155134.4359 299.1296 -189626.1047 -155035.4940 299.2586 -1.0242 30.3063 561812.8348 3.9961 4.0630 PRESSURE: 4628000 119.453 -22.2298 77.5405 -22.2302 -32.4852 -33.3832 77.5414 -33.3824 246.593 GPRESSURE: 4628000 195.705 -27.6171 58.8861 21.4696 -0.0220449 -179.283 130.807 -85.2837 248.838 PRESSAVG: 4628000 -11.2467 -14.2496 24.7874 -14.2496 10.6224 -9.70955 24.7874 -9.70958 -0.301107 GPRESSAVG: 4628000 -11.2177 -14.0578 24.8356 -14.1128 10.7351 -10.2149 24.7393 -9.87306 -0.442262 TIMING: 4628000 CPU: 12128.1, 0.00257052/step Wall: 12128.1, 0.00257052/step, 3.83579 hours remaining, 208.722656 MB of memory in use. ENERGY: 4628000 590.7026 1778.6198 1693.3916 97.3650 -212448.6249 18546.8299 0.0000 0.0000 34460.8608 -155280.8553 298.8625 -189741.7161 -155193.0417 300.0323 111.1868 148.1736 561982.2247 -0.3085 -0.3083 LDB: ============= START OF LOAD BALANCING ============== 12132 LDB: ============== END OF LOAD BALANCING =============== 12132 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12132 LDB: ============= START OF LOAD BALANCING ============== 12132.3 LDB: Largest compute 5795 load 0.021335 is 17.8% of average load 0.119557 LDB: Average compute 0.001346 is 1.1% of average load 0.119557 LDB: TIME 12132.3 LOAD: AVG 0.119557 MAX 0.162449 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.918 MB LDB: TIME 12132.3 LOAD: AVG 0.119557 MAX 0.162449 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.062 MB LDB: TIME 12132.3 LOAD: AVG 0.119557 MAX 0.162449 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.062 MB LDB: ============== END OF LOAD BALANCING =============== 12132.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12132.3 PRESSURE: 4629000 -17.4238 -301.903 71.1427 -301.903 200.641 -116.316 71.1428 -116.317 103.188 GPRESSURE: 4629000 -14.2306 -211.195 93.59 -221.49 216.779 -38.0708 7.66082 -184.163 180.987 PRESSAVG: 4629000 -30.3376 12.1427 9.89383 12.1427 40.7776 -17.4656 9.89382 -17.4655 -13.2664 GPRESSAVG: 4629000 -30.7351 12.0597 9.53361 12.066 40.8563 -17.2278 9.93234 -17.1861 -13.0005 TIMING: 4629000 CPU: 12130.6, 0.0025768/step Wall: 12130.6, 0.0025768/step, 3.84444 hours remaining, 209.921875 MB of memory in use. ENERGY: 4629000 553.1916 1798.0057 1717.7408 94.8163 -212251.4735 18196.6362 0.0000 0.0000 34526.7720 -155364.3109 299.4341 -189891.0829 -155270.7691 299.6147 95.4685 127.8453 560150.6085 -0.9421 -0.9597 PRESSURE: 4630000 -111.46 -60.1298 -26.139 -60.1288 112.724 -13.9251 -26.1399 -13.9258 -43.063 GPRESSURE: 4630000 -62.0289 -43.1692 -90.4906 -29.997 103.401 -27.102 -0.653435 -2.08101 12.3979 PRESSAVG: 4630000 17.5436 -50.7263 11.871 -50.7263 -29.9738 16.7118 11.871 16.7118 3.77957 GPRESSAVG: 4630000 17.8067 -50.8136 11.9935 -50.6847 -30.0711 17.3611 11.5923 16.45 3.65017 TIMING: 4630000 CPU: 12133.2, 0.00256547/step Wall: 12133.2, 0.00256547/step, 3.82683 hours remaining, 210.125000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4630000 591.6500 1780.7977 1720.5900 94.7323 -212159.7519 18293.1044 0.0000 0.0000 34472.9113 -155205.9661 298.9670 -189678.8774 -155105.5195 299.3134 -13.9331 17.9235 562584.7595 -2.8835 -2.8714 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4630000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4630000 WRITING COORDINATES TO RESTART FILE AT STEP 4630000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4630000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4631000 74.7783 -110.946 -33.257 -110.946 -72.6118 -161.391 -33.2572 -161.391 -86.4261 GPRESSURE: 4631000 87.1721 -124.279 -28.7022 -118.438 -59.0491 -167.908 -104.84 -201.747 -28.0089 PRESSAVG: 4631000 -16.8461 -1.2945 -13.8719 -1.29449 2.32777 0.594906 -13.8719 0.59495 -1.27454 GPRESSAVG: 4631000 -16.9946 -1.12847 -13.537 -1.21557 2.48288 0.4929 -13.7049 0.774619 -1.32655 TIMING: 4631000 CPU: 12135.9, 0.00268762/step Wall: 12135.9, 0.00268762/step, 4.00828 hours remaining, 210.250000 MB of memory in use. ENERGY: 4631000 599.9709 1772.1225 1738.9890 107.1640 -212179.4483 18194.8367 0.0000 0.0000 34703.3019 -155063.0633 300.9650 -189766.3652 -154972.9288 299.6938 -28.0865 0.0380 562138.3780 -5.2643 -5.2794 PRESSURE: 4632000 -66.0893 -178.889 -7.53925 -178.888 299.299 16.9294 -7.53887 16.9288 -15.7031 GPRESSURE: 4632000 32.1832 -123.509 104.58 -202.135 307.354 -53.6588 -125.199 38.6279 -19.7905 PRESSAVG: 4632000 -9.61867 1.8212 1.90293 1.82121 22.1468 18.4887 1.90294 18.4887 -9.61133 GPRESSAVG: 4632000 -9.4554 2.08265 1.62035 1.60834 21.7568 18.5378 1.72003 17.9215 -9.18805 TIMING: 4632000 CPU: 12138.5, 0.00256608/step Wall: 12138.5, 0.00256608/step, 3.82632 hours remaining, 210.250000 MB of memory in use. ENERGY: 4632000 627.2583 1771.4307 1708.7199 100.8850 -212625.6978 18503.7181 0.0000 0.0000 34510.6697 -155403.0160 299.2944 -189913.6857 -155308.7906 299.8710 72.5022 106.5821 562201.9028 0.9723 1.0378 LDB: ============= START OF LOAD BALANCING ============== 12142.4 LDB: ============== END OF LOAD BALANCING =============== 12142.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12142.4 LDB: ============= START OF LOAD BALANCING ============== 12142.6 LDB: Largest compute 5795 load 0.021063 is 17.6% of average load 0.119590 LDB: Average compute 0.001349 is 1.1% of average load 0.119590 LDB: TIME 12142.7 LOAD: AVG 0.11959 MAX 0.164596 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.898 MB LDB: TIME 12142.7 LOAD: AVG 0.11959 MAX 0.164596 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.898 MB LDB: TIME 12142.7 LOAD: AVG 0.11959 MAX 0.164596 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.898 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12142.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12142.7 PRESSURE: 4633000 146.414 -118.513 -11.6248 -118.513 -284.299 -13.938 -11.6249 -13.9386 114.032 GPRESSURE: 4633000 165.474 -131.01 -108.827 -63.2519 -241.775 -28.7136 35.4649 20.3689 148.259 PRESSAVG: 4633000 18.6637 -6.86684 19.2166 -6.86686 0.306832 -2.6861 19.2166 -2.68607 -4.62405 GPRESSAVG: 4633000 18.8194 -6.94399 19.2791 -7.21601 0.303081 -2.5076 19.2889 -2.70335 -5.05098 TIMING: 4633000 CPU: 12141, 0.00258113/step Wall: 12141, 0.00258113/step, 3.84803 hours remaining, 208.421875 MB of memory in use. ENERGY: 4633000 585.0894 1747.4681 1740.2178 112.0609 -212725.3941 18376.8286 0.0000 0.0000 34448.4168 -155715.3125 298.7545 -190163.7293 -155617.9768 299.0246 -7.9508 23.9860 562327.9323 4.7821 4.6905 PRESSURE: 4634000 103.589 -94.9162 42.7232 -94.9166 -147.403 -18.9428 42.7222 -18.9428 -21.4791 GPRESSURE: 4634000 86.1811 -152.607 67.7952 10.3423 -127.611 -14.7026 93.7625 0.746655 67.4845 PRESSAVG: 4634000 16.6224 3.78347 11.0703 3.78348 11.899 35.9546 11.0703 35.9547 -11.8116 GPRESSAVG: 4634000 16.1224 4.16382 11.0632 3.70351 12.1632 35.6755 11.2636 35.8834 -11.6096 TIMING: 4634000 CPU: 12143.6, 0.00256852/step Wall: 12143.6, 0.00256852/step, 3.82852 hours remaining, 208.421875 MB of memory in use. ENERGY: 4634000 604.4976 1795.9476 1705.9906 94.4292 -212612.7035 18307.4074 0.0000 0.0000 34575.2264 -155529.2047 299.8543 -190104.4310 -155432.6150 298.7850 -21.7645 8.6848 562118.6053 5.5699 5.5587 PRESSURE: 4635000 69.8932 9.29198 68.6609 9.2912 8.15828 -17.6397 68.66 -17.6407 47.0404 GPRESSURE: 4635000 85.6651 -9.22465 98.1124 17.0146 100.257 -13.1786 87.6851 33.5805 51.9576 PRESSAVG: 4635000 54.5156 -2.48522 -24.7685 -2.48519 -31.9516 -25.3381 -24.7684 -25.3381 -13.1155 GPRESSAVG: 4635000 54.6446 -3.24139 -24.5314 -1.59356 -32.0266 -25.5993 -24.9259 -24.9988 -13.1934 TIMING: 4635000 CPU: 12146.2, 0.00256666/step Wall: 12146.2, 0.00256666/step, 3.82503 hours remaining, 208.421875 MB of memory in use. ENERGY: 4635000 609.2019 1789.8394 1709.2143 106.5178 -212442.2130 18313.2684 0.0000 0.0000 34657.6676 -155256.5035 300.5693 -189914.1711 -155162.5946 298.7481 41.6973 79.2934 562056.1351 3.1495 3.1415 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4635000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4635000 WRITING COORDINATES TO RESTART FILE AT STEP 4635000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4635000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4636000 -130.627 -203.016 -38.3505 -203.016 69.9613 -27.1217 -38.3519 -27.122 -246.352 GPRESSURE: 4636000 -151.211 -122.786 -45.0312 -190.281 127.483 16.8105 -60.7359 57.4259 -174.5 PRESSAVG: 4636000 18.4358 -9.39286 3.43897 -9.39282 -3.03766 -10.0641 3.43893 -10.0641 -30.6675 GPRESSAVG: 4636000 18.5445 -8.62001 2.9423 -10.4887 -3.06605 -9.74715 4.1019 -10.1715 -30.7006 TIMING: 4636000 CPU: 12149.6, 0.00345491/step Wall: 12149.6, 0.00345491/step, 5.14782 hours remaining, 208.421875 MB of memory in use. ENERGY: 4636000 622.1176 1839.1831 1702.4581 104.2891 -212592.6662 18249.7108 0.0000 0.0000 34379.6284 -155695.2790 298.1580 -190074.9074 -155604.0197 298.9957 -102.3394 -66.0760 560907.0681 -5.0898 -5.0741 LDB: ============= START OF LOAD BALANCING ============== 12153.6 LDB: ============== END OF LOAD BALANCING =============== 12153.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12153.6 LDB: ============= START OF LOAD BALANCING ============== 12153.8 LDB: Largest compute 5795 load 0.019449 is 16.3% of average load 0.119569 LDB: Average compute 0.001349 is 1.1% of average load 0.119569 LDB: TIME 12153.8 LOAD: AVG 0.119569 MAX 0.161782 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.324 MB LDB: TIME 12153.8 LOAD: AVG 0.119569 MAX 0.161782 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.5 MB LDB: TIME 12153.8 LOAD: AVG 0.119569 MAX 0.161782 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.5 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12153.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12153.8 PRESSURE: 4637000 2.34414 200.544 18.424 200.543 -250.067 94.6644 18.4229 94.6638 243.563 GPRESSURE: 4637000 2.63944 224.424 30.0322 179.764 -178.045 51.783 23.3156 82.22 264.34 PRESSAVG: 4637000 7.37963 58.3443 -5.1122 58.3443 19.6702 -14.6908 -5.11219 -14.6909 -13.9903 GPRESSAVG: 4637000 7.10729 57.5222 -4.64926 58.7572 19.7549 -14.5038 -5.71687 -15.0475 -13.6286 TIMING: 4637000 CPU: 12152.2, 0.0025754/step Wall: 12152.2, 0.0025754/step, 3.83663 hours remaining, 208.800781 MB of memory in use. ENERGY: 4637000 667.2229 1761.9105 1710.5048 110.2796 -212882.3918 18609.2399 0.0000 0.0000 34468.4944 -155554.7396 298.9287 -190023.2341 -155467.2150 298.5091 -1.3865 29.6448 562495.2420 4.3532 4.4112 PRESSURE: 4638000 52.3743 -22.2537 -142.087 -22.2536 -59.2417 136.288 -142.086 136.288 -265.49 GPRESSURE: 4638000 55.5227 -73.0428 -189.982 -31.0401 -48.1691 173.026 -56.8298 122.735 -196.933 PRESSAVG: 4638000 25.7121 -46.7064 18.5165 -46.7064 7.29153 16.7116 18.5164 16.7115 -22.6262 GPRESSAVG: 4638000 25.7444 -46.3506 18.5798 -46.7762 7.42873 16.4241 18.9012 17.2042 -22.6267 TIMING: 4638000 CPU: 12154.8, 0.00256643/step Wall: 12154.8, 0.00256643/step, 3.82256 hours remaining, 208.800781 MB of memory in use. ENERGY: 4638000 605.8293 1744.2308 1714.9593 104.7138 -212577.2404 18189.3225 0.0000 0.0000 34479.0422 -155739.1424 299.0201 -190218.1846 -155641.9845 298.6315 -90.7858 -63.1930 562299.7287 3.4591 3.5155 PRESSURE: 4639000 -179.108 -49.4035 -18.4505 -49.404 327.111 -163.82 -18.4508 -163.822 71.1397 GPRESSURE: 4639000 -101.822 -0.823798 -67.4899 -24.0994 345.954 -202.361 20.5846 -57.13 66.7747 PRESSAVG: 4639000 23.3755 9.3403 20.0739 9.34026 -4.44364 1.34719 20.0739 1.34719 -12.6056 GPRESSAVG: 4639000 23.4409 9.01353 20.0794 9.33779 -4.27857 1.06686 19.7179 1.41365 -12.6163 TIMING: 4639000 CPU: 12157.3, 0.00256742/step Wall: 12157.3, 0.00256742/step, 3.82332 hours remaining, 208.855469 MB of memory in use. ENERGY: 4639000 604.2785 1844.6191 1717.6764 95.1699 -212985.6574 18572.0309 0.0000 0.0000 34396.1869 -155755.6957 298.3016 -190151.8825 -155664.0132 297.5981 73.0475 103.6356 562412.2229 2.1088 2.1820 PRESSURE: 4640000 -100.878 -182.074 -218.196 -182.074 -171.958 20.0451 -218.195 20.0452 -293.576 GPRESSURE: 4640000 -43.1608 -109.956 -171.029 -238.294 -173.906 -9.10499 -214.446 10.3842 -265.018 PRESSAVG: 4640000 -21.9952 19.4751 -2.87854 19.4751 5.40723 -6.53995 -2.87854 -6.53998 14.1641 GPRESSAVG: 4640000 -21.9695 19.236 -2.72504 19.4196 5.68508 -6.57913 -3.00982 -6.69304 13.9084 TIMING: 4640000 CPU: 12159.9, 0.00257766/step Wall: 12159.9, 0.00257766/step, 3.83785 hours remaining, 208.855469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4640000 613.1756 1819.5137 1698.8223 92.0937 -212611.2576 18162.6424 0.0000 0.0000 34589.0520 -155635.9579 299.9742 -190225.0099 -155536.2694 298.5333 -188.8040 -160.6950 561877.1490 -0.8080 -0.7920 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4640000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4640000 WRITING COORDINATES TO RESTART FILE AT STEP 4640000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4640000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 12163.9 LDB: ============== END OF LOAD BALANCING =============== 12163.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12163.9 LDB: ============= START OF LOAD BALANCING ============== 12164.1 LDB: Largest compute 5838 load 0.020119 is 16.8% of average load 0.119654 LDB: Average compute 0.001346 is 1.1% of average load 0.119654 LDB: TIME 12164.1 LOAD: AVG 0.119654 MAX 0.165066 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.582 MB LDB: TIME 12164.1 LOAD: AVG 0.119654 MAX 0.165066 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.652 MB LDB: TIME 12164.1 LOAD: AVG 0.119654 MAX 0.165066 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.652 MB LDB: ============== END OF LOAD BALANCING =============== 12164.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12164.1 PRESSURE: 4641000 -270.777 -65.9624 -7.12583 -65.9622 -154.187 56.2351 -7.12712 56.2351 -151.378 GPRESSURE: 4641000 -246.814 -95.9309 19.644 -43.9429 -158.306 64.3312 -17.4868 130.075 -70.0281 PRESSAVG: 4641000 -16.558 -27.3616 27.7249 -27.3616 15.8718 -0.832383 27.7249 -0.83241 9.79259 GPRESSAVG: 4641000 -16.4846 -27.1485 27.5737 -27.3414 15.7303 -0.781428 27.713 -0.536697 10.1201 TIMING: 4641000 CPU: 12162.5, 0.00260217/step Wall: 12162.5, 0.00260217/step, 3.87362 hours remaining, 207.238281 MB of memory in use. ENERGY: 4641000 624.1791 1800.2490 1717.3499 96.8769 -212231.3800 18022.5904 0.0000 0.0000 34459.5745 -155510.5603 298.8513 -189970.1349 -155423.8678 298.8639 -192.1142 -158.3828 561701.9062 3.0355 3.1219 PRESSURE: 4642000 -135.662 -72.1978 -121.058 -72.1984 -255.914 95.8339 -121.059 95.8356 -102.015 GPRESSURE: 4642000 -173.186 -51.8791 -96.0213 -129.848 -228.576 52.8127 -138.722 166.465 7.95811 PRESSAVG: 4642000 14.0566 -2.16837 15.0346 -2.16836 15.8012 44.044 15.0346 44.044 -1.5748 GPRESSAVG: 4642000 14.1165 -2.55143 14.8857 -1.85241 15.556 44.0159 15.4541 44.0225 -1.51649 TIMING: 4642000 CPU: 12165.1, 0.00255853/step Wall: 12165.1, 0.00255853/step, 3.80795 hours remaining, 207.238281 MB of memory in use. ENERGY: 4642000 623.0024 1847.1610 1705.4735 105.1995 -212290.5038 18101.8515 0.0000 0.0000 34442.8737 -155464.9423 298.7065 -189907.8160 -155370.2458 299.2513 -164.5306 -131.2676 562129.9242 9.4277 9.3853 PRESSURE: 4643000 41.0274 -13.2399 243.173 -13.239 -70.9148 -50.1309 243.174 -50.1326 61.5868 GPRESSURE: 4643000 51.8843 20.6949 191.259 -61.0555 -15.3745 -78.6926 295.977 -99.2754 100.543 PRESSAVG: 4643000 -20.6548 -3.73002 -0.962297 -3.72999 17.7088 37.5128 -0.962237 37.5128 20.3936 GPRESSAVG: 4643000 -20.7349 -3.52401 -0.870832 -3.97394 17.7484 37.5851 -1.01043 37.3484 20.3546 TIMING: 4643000 CPU: 12167.6, 0.00256099/step Wall: 12167.6, 0.00256099/step, 3.8109 hours remaining, 207.238281 MB of memory in use. ENERGY: 4643000 594.2852 1798.3420 1698.0011 98.2293 -212721.2900 18292.8975 0.0000 0.0000 34503.3596 -155736.1754 299.2310 -190239.5350 -155642.6064 298.2755 10.5665 45.6844 560583.7195 5.8159 5.7894 PRESSURE: 4644000 -192.341 39.7923 14.422 39.7915 204.911 -137.636 14.4216 -137.636 16.4433 GPRESSURE: 4644000 -188.204 42.0776 -32.8779 36.7569 230.861 -131.41 30.809 -173.67 84.7969 PRESSAVG: 4644000 -2.45494 -18.698 9.13772 -18.698 -11.4336 31.8659 9.13775 31.8659 16.4162 GPRESSAVG: 4644000 -2.41205 -18.8363 9.20888 -18.5847 -11.4261 32.2119 8.80805 32.169 16.2551 TIMING: 4644000 CPU: 12170.2, 0.00257166/step Wall: 12170.2, 0.00257166/step, 3.82606 hours remaining, 207.238281 MB of memory in use. ENERGY: 4644000 601.5256 1796.6756 1703.6363 113.3617 -212035.9334 18234.3127 0.0000 0.0000 34454.6644 -155131.7570 298.8087 -189586.4214 -155041.2061 298.7055 9.6712 42.4848 561402.4465 0.8425 0.8057 LDB: ============= START OF LOAD BALANCING ============== 12174.1 LDB: ============== END OF LOAD BALANCING =============== 12174.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12174.1 LDB: ============= START OF LOAD BALANCING ============== 12174.4 LDB: Largest compute 5837 load 0.020968 is 17.5% of average load 0.119670 LDB: Average compute 0.001349 is 1.1% of average load 0.119670 LDB: TIME 12174.4 LOAD: AVG 0.11967 MAX 0.165935 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.812 MB LDB: TIME 12174.4 LOAD: AVG 0.11967 MAX 0.165935 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.816 MB LDB: TIME 12174.4 LOAD: AVG 0.11967 MAX 0.165935 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.816 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12174.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12174.4 PRESSURE: 4645000 -85.5963 -83.5656 103.36 -83.5647 -135.711 175.042 103.361 175.044 -117 GPRESSURE: 4645000 -177.225 -52.2121 49.8974 -90.9098 24.4638 189.153 123.467 107.537 -95.0343 PRESSAVG: 4645000 9.98478 -2.19108 -4.98257 -2.19108 1.87944 -1.08462 -4.98258 -1.08458 10.2321 GPRESSAVG: 4645000 10.0199 -2.29145 -5.04275 -2.07658 1.97085 -1.27925 -4.73252 -1.04602 10.1592 TIMING: 4645000 CPU: 12172.8, 0.00258193/step Wall: 12172.8, 0.00258193/step, 3.84062 hours remaining, 207.609375 MB of memory in use. ENERGY: 4645000 619.9790 1784.6560 1732.3368 100.6642 -212381.8417 18230.2452 0.0000 0.0000 34361.6484 -155552.3121 298.0020 -189913.9605 -155468.7594 299.4244 -112.7690 -82.5984 561941.0226 7.3654 7.3833 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4645000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4645000 WRITING COORDINATES TO RESTART FILE AT STEP 4645000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4645000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4646000 -230.612 -49.8099 -119.414 -49.8099 -128.965 133.565 -119.414 133.565 87.3219 GPRESSURE: 4646000 -186.019 -84.0017 -54.7347 -60.2872 -71.5866 137.198 -224.423 30.322 94.4957 PRESSAVG: 4646000 -33.7594 -4.15644 -1.684 -4.15649 1.04987 6.0946 -1.68404 6.09461 21.5539 GPRESSAVG: 4646000 -33.5894 -4.10362 -1.58989 -4.16785 0.985705 5.78056 -1.72887 6.04396 21.6532 TIMING: 4646000 CPU: 12175.7, 0.00286732/step Wall: 12175.7, 0.00286732/step, 4.26434 hours remaining, 207.609375 MB of memory in use. ENERGY: 4646000 589.2635 1798.5366 1723.1943 100.9778 -212171.5005 18138.3517 0.0000 0.0000 34296.2485 -155524.9281 297.4349 -189821.1766 -155438.8218 299.0505 -90.7515 -54.3700 563003.4167 -3.7185 -3.6502 PRESSURE: 4647000 -153.052 -5.25327 265.044 -5.2533 -66.9744 -75.7704 265.045 -75.7715 -156.245 GPRESSURE: 4647000 -131.66 -30.0299 276.453 -70.295 -37.8276 -67.1195 207.693 2.60582 -97.1158 PRESSAVG: 4647000 -30.0062 6.85313 1.67782 6.85313 28.0219 25.5295 1.67779 25.5294 -1.84044 GPRESSAVG: 4647000 -30.1243 7.36012 1.50948 6.64334 27.9918 25.9071 1.22886 25.3389 -1.83055 TIMING: 4647000 CPU: 12178.2, 0.00256833/step Wall: 12178.2, 0.00256833/step, 3.81896 hours remaining, 207.609375 MB of memory in use. ENERGY: 4647000 611.1290 1765.5751 1732.1342 102.6620 -212550.4772 18176.0266 0.0000 0.0000 34392.0531 -155770.8973 298.2657 -190162.9504 -155673.2914 298.2695 -125.4236 -88.8679 562009.0084 -1.2749 -1.3210 PRESSURE: 4648000 52.2526 4.114 106.747 4.11429 74.1648 -22.7173 106.747 -22.7187 91.0562 GPRESSURE: 4648000 57.8592 5.76094 157.659 96.2448 114.832 55.1729 37.0079 -95.8717 156.068 PRESSAVG: 4648000 -3.66047 -11.4745 -9.64667 -11.4745 5.64248 -6.05411 -9.64663 -6.05407 3.80839 GPRESSAVG: 4648000 -3.73377 -11.6846 -9.78573 -11.3528 5.61051 -6.24186 -9.07735 -5.87148 3.88677 TIMING: 4648000 CPU: 12180.8, 0.00256567/step Wall: 12180.8, 0.00256567/step, 3.8143 hours remaining, 207.609375 MB of memory in use. ENERGY: 4648000 614.2241 1820.9721 1712.4306 114.2365 -212726.9734 18478.2488 0.0000 0.0000 34307.9767 -155678.8847 297.5366 -189986.8613 -155581.8196 298.6071 72.4912 109.5864 561500.1369 1.9301 1.9212 LDB: ============= START OF LOAD BALANCING ============== 12184.7 LDB: ============== END OF LOAD BALANCING =============== 12184.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12184.7 LDB: ============= START OF LOAD BALANCING ============== 12185 LDB: Largest compute 5837 load 0.021686 is 18.1% of average load 0.119655 LDB: Average compute 0.001345 is 1.1% of average load 0.119655 LDB: TIME 12185 LOAD: AVG 0.119655 MAX 0.167304 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.043 MB LDB: TIME 12185 LOAD: AVG 0.119655 MAX 0.167304 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.246 MB LDB: TIME 12185 LOAD: AVG 0.119655 MAX 0.167304 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.246 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12185 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12185 PRESSURE: 4649000 154.542 86.0457 -144.086 86.0468 -33.6957 -121.775 -144.085 -121.777 -46.8369 GPRESSURE: 4649000 191.794 64.6822 -135.381 90.7631 11.1176 -143.849 -100.774 -86.4964 -26.7732 PRESSAVG: 4649000 -3.10053 22.3405 -25.8387 22.3405 1.71455 21.2736 -25.8387 21.2736 16.0305 GPRESSAVG: 4649000 -3.09982 22.0286 -25.5025 22.6593 1.7614 21.5785 -26.1697 21.1423 15.9795 TIMING: 4649000 CPU: 12183.4, 0.00258686/step Wall: 12183.4, 0.00258686/step, 3.84508 hours remaining, 208.324219 MB of memory in use. ENERGY: 4649000 589.2474 1767.7562 1691.2228 105.8342 -211849.2002 18203.3082 0.0000 0.0000 34359.6390 -155132.1924 297.9846 -189491.8314 -155042.6872 298.8570 24.6699 58.7128 562713.9042 4.8815 4.8804 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4650000 WRITING COORDINATES TO RESTART FILE AT STEP 4650000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4650000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4650000 -224.187 72.2164 72.9871 72.2163 56.0235 101.053 72.9867 101.052 -24.7834 GPRESSURE: 4650000 -188.689 -55.3666 151.921 92.7443 108.11 64.8886 -18.5454 87.1427 -3.74087 PRESSAVG: 4650000 20.939 -6.81736 31.3 -6.81736 -38.8859 4.40275 31.3 4.40275 32.6369 GPRESSAVG: 4650000 21.0593 -6.95392 31.267 -7.40188 -38.9553 4.05751 31.3191 4.45706 32.7231 TIMING: 4650000 CPU: 12186.4, 0.00300438/step Wall: 12186.4, 0.00300438/step, 4.46484 hours remaining, 208.652344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4650000 616.6320 1789.4049 1716.5077 87.7266 -211995.7489 18007.1599 0.0000 0.0000 34654.8173 -155123.5005 300.5445 -189778.3178 -155036.0339 300.1096 -64.3155 -28.1066 561565.0754 4.8967 4.9423 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4650000 PRESSURE: 4651000 -82.0006 -35.9468 144.948 -35.9479 89.7734 -188.263 144.948 -188.263 35.1921 GPRESSURE: 4651000 -39.951 -0.752117 121.828 -95.1045 164.398 -32.5453 149.649 -178.957 24.9398 PRESSAVG: 4651000 25.6516 -1.45262 3.27537 -1.45264 7.2319 18.0309 3.27539 18.0309 -17.6581 GPRESSAVG: 4651000 25.4812 -1.25513 3.1283 -1.30327 7.09271 18.1495 3.44644 18.2133 -17.8283 TIMING: 4651000 CPU: 12189, 0.0025922/step Wall: 12189, 0.0025922/step, 3.85158 hours remaining, 208.652344 MB of memory in use. ENERGY: 4651000 575.2712 1799.0160 1728.6631 101.0317 -212296.6214 18318.6317 0.0000 0.0000 34502.1476 -155271.8602 299.2205 -189774.0078 -155182.6323 298.7085 14.3216 49.7955 560948.1607 5.0751 4.9152 PRESSURE: 4652000 178.261 -1.45236 109.181 -1.45213 101.507 -79.4432 109.181 -79.4421 -88.4738 GPRESSURE: 4652000 250.341 -39.3174 126.772 59.7931 118.533 -48.5493 92.6438 -98.1608 -83.8709 PRESSAVG: 4652000 11.2033 -16.5276 -22.7961 -16.5276 -22.9063 -5.85046 -22.7961 -5.85048 -1.57826 GPRESSAVG: 4652000 11.4068 -16.411 -22.7877 -16.5655 -23.1456 -6.04067 -22.7726 -5.63899 -1.57753 TIMING: 4652000 CPU: 12191.6, 0.00257169/step Wall: 12191.6, 0.00257169/step, 3.82039 hours remaining, 208.652344 MB of memory in use. ENERGY: 4652000 593.8468 1839.7800 1713.6292 115.0430 -212495.6263 18436.3317 0.0000 0.0000 34678.4992 -155118.4963 300.7499 -189796.9955 -155020.5271 300.2645 63.7647 95.0009 562179.3172 -4.4271 -4.4388 LDB: ============= START OF LOAD BALANCING ============== 12195.5 LDB: ============== END OF LOAD BALANCING =============== 12195.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12195.5 LDB: ============= START OF LOAD BALANCING ============== 12195.7 LDB: Largest compute 5837 load 0.021827 is 18.2% of average load 0.119612 LDB: Average compute 0.001346 is 1.1% of average load 0.119612 LDB: TIME 12195.7 LOAD: AVG 0.119612 MAX 0.166957 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.301 MB LDB: TIME 12195.7 LOAD: AVG 0.119612 MAX 0.166957 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.379 MB LDB: TIME 12195.7 LOAD: AVG 0.119612 MAX 0.166957 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.379 MB LDB: ============== END OF LOAD BALANCING =============== 12195.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12195.7 PRESSURE: 4653000 -132.882 -259.966 141.648 -259.966 -143.78 -199.403 141.648 -199.403 178.366 GPRESSURE: 4653000 -104.64 -301.51 197.06 -219.419 -28.5312 -118.33 98.3567 -262.021 126.264 PRESSAVG: 4653000 22.1401 17.7137 16.8723 17.7137 -3.19451 -9.17369 16.8723 -9.17371 -10.4003 GPRESSAVG: 4653000 21.8994 17.832 16.8518 17.7539 -3.09286 -9.27767 16.6089 -9.14008 -10.0444 TIMING: 4653000 CPU: 12194.1, 0.00258062/step Wall: 12194.1, 0.00258062/step, 3.83294 hours remaining, 210.378906 MB of memory in use. ENERGY: 4653000 616.8275 1760.0716 1732.8828 108.0815 -211298.5112 17893.7930 0.0000 0.0000 34403.9329 -154782.9217 298.3687 -189186.8546 -154696.6544 300.6337 -32.7654 -2.3024 561887.1877 2.8484 2.9207 PRESSURE: 4654000 81.8419 -17.806 13.3434 -17.8056 120.743 -42.5812 13.3425 -42.581 -106.748 GPRESSURE: 4654000 122.104 -32.9336 -25.493 -61.3857 85.5906 -13.1178 26.5795 -66.9363 -17.7458 PRESSAVG: 4654000 41.8847 -26.5989 -21.8807 -26.5989 -34.0737 8.21618 -21.8807 8.21617 0.980791 GPRESSAVG: 4654000 41.976 -27.0034 -21.6892 -26.4588 -33.796 8.18034 -21.5116 8.3922 0.516243 TIMING: 4654000 CPU: 12196.7, 0.00256532/step Wall: 12196.7, 0.00256532/step, 3.80949 hours remaining, 210.867188 MB of memory in use. ENERGY: 4654000 649.0136 1777.0082 1714.6099 105.6302 -212237.4562 18427.6703 0.0000 0.0000 34450.2549 -155113.2691 298.7705 -189563.5240 -155026.6032 300.8372 31.9457 63.3163 561724.8478 2.9306 2.8988 PRESSURE: 4655000 -49.0599 162.377 126.742 162.378 218.529 -34.1547 126.742 -34.1558 -73.9932 GPRESSURE: 4655000 57.2401 212.106 108.104 65.2593 250.006 -47.9641 87.8181 -21.7494 -104.885 PRESSAVG: 4655000 0.2034 -6.1946 10.6663 -6.19461 22.1742 -32.4037 10.6663 -32.4038 -11.8402 GPRESSAVG: 4655000 0.0386362 -5.94736 10.5119 -6.62088 22.0929 -32.3991 10.8341 -32.7333 -11.5446 TIMING: 4655000 CPU: 12199.3, 0.00257653/step Wall: 12199.3, 0.00257653/step, 3.82543 hours remaining, 210.867188 MB of memory in use. ENERGY: 4655000 591.2876 1753.1270 1703.3484 98.5384 -212597.5986 18448.5655 0.0000 0.0000 34633.2550 -155369.4768 300.3575 -190002.7318 -155272.7873 299.7595 31.8252 67.4538 561930.2509 3.5125 3.5290 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4655000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4655000 WRITING COORDINATES TO RESTART FILE AT STEP 4655000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4655000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4656000 -90.7745 45.3217 111.312 45.3214 102.758 91.752 111.313 91.7512 -290.112 GPRESSURE: 4656000 -127.186 -45.1536 43.7347 134.425 124.014 92.9816 182.034 122.398 -175.243 PRESSAVG: 4656000 0.33674 -12.0205 -8.93744 -12.0204 -51.435 24.6944 -8.93743 24.6944 33.095 GPRESSAVG: 4656000 0.400467 -11.6304 -9.0786 -12.1594 -51.5904 25.0398 -9.23379 24.7496 33.2468 TIMING: 4656000 CPU: 12201.9, 0.00258621/step Wall: 12201.9, 0.00258621/step, 3.83908 hours remaining, 210.992188 MB of memory in use. ENERGY: 4656000 597.8817 1759.2208 1727.2071 118.5490 -212097.6128 18140.9854 0.0000 0.0000 34578.4174 -155175.3515 299.8820 -189753.7689 -155082.9685 299.1691 -92.7096 -59.4716 562949.9095 -6.0011 -5.9810 LDB: ============= START OF LOAD BALANCING ============== 12205.8 LDB: ============== END OF LOAD BALANCING =============== 12205.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12205.8 LDB: ============= START OF LOAD BALANCING ============== 12206 LDB: Largest compute 5837 load 0.022031 is 18.4% of average load 0.119608 LDB: Average compute 0.001341 is 1.1% of average load 0.119608 LDB: TIME 12206.1 LOAD: AVG 0.119608 MAX 0.166715 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.828 MB LDB: TIME 12206.1 LOAD: AVG 0.119608 MAX 0.166715 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.828 MB LDB: TIME 12206.1 LOAD: AVG 0.119608 MAX 0.166715 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.828 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12206.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12206.1 PRESSURE: 4657000 -199.409 9.75837 82.8288 9.75872 29.0707 158.733 82.829 158.734 -49.93 GPRESSURE: 4657000 -153.365 -15.4686 98.6553 22.4354 8.375 41.1788 73.8019 265.009 4.63766 PRESSAVG: 4657000 0.481958 2.2131 -32.0831 2.21311 4.63274 4.13318 -32.0832 4.13314 -0.00471105 GPRESSAVG: 4657000 0.258791 1.88517 -32.1959 1.84629 4.31856 4.20023 -31.6642 4.34288 0.18045 TIMING: 4657000 CPU: 12204.4, 0.00258204/step Wall: 12204.4, 0.00258204/step, 3.83218 hours remaining, 208.136719 MB of memory in use. ENERGY: 4657000 583.3586 1758.5075 1701.2938 106.5354 -212361.9190 18222.3464 0.0000 0.0000 34645.4355 -155344.4417 300.4632 -189989.8772 -155245.5427 299.3074 -73.4227 -46.7841 562741.6348 1.7033 1.5859 PRESSURE: 4658000 71.149 183.048 -10.0405 183.048 248.937 18.4486 -10.0404 18.4495 28.8217 GPRESSURE: 4658000 141.739 160.949 -16.5753 123.039 241.228 67.824 -15.515 48.9075 72.5039 PRESSAVG: 4658000 8.75616 16.9511 -2.93553 16.9511 3.36879 -4.70276 -2.93555 -4.70282 -23.1585 GPRESSAVG: 4658000 8.83363 16.9777 -3.07428 17.0936 3.64467 -4.89399 -2.98436 -4.65773 -23.42 TIMING: 4658000 CPU: 12207, 0.00256089/step Wall: 12207, 0.00256089/step, 3.80007 hours remaining, 208.339844 MB of memory in use. ENERGY: 4658000 593.5878 1764.6005 1700.8248 97.9476 -212889.0835 18559.5687 0.0000 0.0000 34393.1900 -155779.3641 298.2756 -190172.5541 -155683.4339 299.2911 116.3027 151.8238 562578.3943 -3.6779 -3.6472 PRESSURE: 4659000 -237.678 8.51427 -57.6431 8.51354 -244.11 -159.974 -57.6419 -159.974 -34.7281 GPRESSURE: 4659000 -170.545 -7.89466 72.3883 -79.5745 -225.913 -104.177 -138.656 -153.584 -29.0656 PRESSAVG: 4659000 -35.7535 -16.9499 -10.9512 -16.9499 13.3545 -0.791855 -10.9512 -0.791838 15.9522 GPRESSAVG: 4659000 -35.8603 -16.8659 -10.3705 -16.7691 13.3487 -0.575732 -11.2842 -1.21639 16.102 TIMING: 4659000 CPU: 12209.6, 0.00258369/step Wall: 12209.6, 0.00258369/step, 3.8332 hours remaining, 208.339844 MB of memory in use. ENERGY: 4659000 582.5494 1856.3967 1714.8080 108.2889 -212563.4997 18094.2174 0.0000 0.0000 34658.9246 -155548.3147 300.5802 -190207.2393 -155449.3621 298.7843 -172.1722 -141.8413 561525.8769 -2.1490 -2.1365 PRESSURE: 4660000 -347.295 25.6688 93.9174 25.6684 -136.688 -128.614 93.9172 -128.615 120.588 GPRESSURE: 4660000 -243.257 -5.83049 59.5166 10.2777 -108.974 -159.643 60.9481 -86.396 76.7975 PRESSAVG: 4660000 -6.25639 6.78489 5.1759 6.78483 0.625011 -8.05797 5.17591 -8.05795 23.2093 GPRESSAVG: 4660000 -6.29475 6.28782 5.20653 6.96273 0.951185 -8.2602 4.99773 -7.82641 23.0598 TIMING: 4660000 CPU: 12212.2, 0.00257449/step Wall: 12212.2, 0.00257449/step, 3.81882 hours remaining, 208.339844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4660000 587.0304 1737.5158 1716.1306 103.9465 -212635.7647 18306.9692 0.0000 0.0000 34190.8762 -155993.2961 296.5210 -190184.1723 -155895.7658 297.7977 -121.1318 -91.8111 562448.0546 5.8593 5.9054 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4660000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4660000 WRITING COORDINATES TO RESTART FILE AT STEP 4660000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4660000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 12216.3 LDB: ============== END OF LOAD BALANCING =============== 12216.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12216.3 LDB: ============= START OF LOAD BALANCING ============== 12216.6 LDB: Largest compute 5837 load 0.020294 is 16.9% of average load 0.119823 LDB: Average compute 0.001341 is 1.1% of average load 0.119823 LDB: TIME 12216.6 LOAD: AVG 0.119823 MAX 0.165034 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.297 MB LDB: TIME 12216.6 LOAD: AVG 0.119823 MAX 0.165034 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.5 MB LDB: TIME 12216.6 LOAD: AVG 0.119823 MAX 0.165034 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.5 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12216.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12216.6 PRESSURE: 4661000 19.2298 121.538 -47.908 121.538 24.2197 -14.4383 -47.9085 -14.4396 -17.5502 GPRESSURE: 4661000 148.668 147.679 89.1031 116.997 6.68349 -75.3497 -108.97 41.3356 -40.8694 PRESSAVG: 4661000 -23.6304 30.172 -0.455734 30.172 9.94392 -31.1183 -0.455734 -31.1183 26.9767 GPRESSAVG: 4661000 -23.4247 30.6854 -0.235862 30.4235 9.61035 -30.765 0.0770934 -30.854 27.1694 TIMING: 4661000 CPU: 12215, 0.00279996/step Wall: 12215, 0.00279996/step, 4.1525 hours remaining, 207.160156 MB of memory in use. ENERGY: 4661000 618.2606 1800.2318 1703.6856 100.9895 -212518.3068 18203.7350 0.0000 0.0000 34393.9361 -155697.4682 298.2820 -190091.4043 -155609.4772 298.1439 8.6331 38.1607 562368.6838 4.4301 4.4517 PRESSURE: 4662000 8.83848 75.4421 -35.0346 75.4403 4.41529 -137.887 -35.0349 -137.887 -134.511 GPRESSURE: 4662000 25.6757 100.41 -32.2863 66.2659 21.4333 -167.959 -49.7435 -107.118 -56.6146 PRESSAVG: 4662000 34.6657 5.58424 -14.7121 5.58421 -39.897 -9.87546 -14.7121 -9.87541 21.5546 GPRESSAVG: 4662000 34.8807 5.55274 -14.6898 5.51743 -39.8217 -10.1719 -14.8189 -9.33864 21.4228 TIMING: 4662000 CPU: 12217.5, 0.00257303/step Wall: 12217.5, 0.00257303/step, 3.81522 hours remaining, 207.363281 MB of memory in use. ENERGY: 4662000 595.5097 1750.3999 1719.6014 104.4890 -212818.3291 18449.8815 0.0000 0.0000 34397.2151 -155801.2325 298.3105 -190198.4476 -155704.8655 297.9756 -40.4192 -3.1685 562108.1728 5.4411 5.4939 PRESSURE: 4663000 102.552 70.3947 -8.59835 70.395 84.648 -38.7417 -8.599 -38.7405 139.39 GPRESSURE: 4663000 166.048 -38.2924 -24.1695 143.153 115.079 -42.7903 -19.0758 31.2428 150.862 PRESSAVG: 4663000 57.9017 -0.816812 -17.3014 -0.816802 -15.1101 -17.1048 -17.3014 -17.1049 -37.2453 GPRESSAVG: 4663000 58.1185 -1.3857 -17.673 -0.802629 -15.481 -16.8457 -17.3645 -17.4805 -37.193 TIMING: 4663000 CPU: 12220.1, 0.00257046/step Wall: 12220.1, 0.00257046/step, 3.81071 hours remaining, 207.363281 MB of memory in use. ENERGY: 4663000 593.6314 1760.4930 1727.3677 112.7544 -212656.8451 18345.8703 0.0000 0.0000 34514.1344 -155602.5939 299.3245 -190116.7282 -155512.7326 298.2512 108.8634 143.9965 560185.5542 1.8488 1.8148 PRESSURE: 4664000 -81.5941 -209.252 56.8184 -209.251 -14.0047 -147.776 56.8193 -147.777 81.716 GPRESSURE: 4664000 -69.0247 -213.318 59.2896 -231.08 -10.8644 -84.6918 110.25 -164.873 145.274 PRESSAVG: 4664000 18.2347 -22.6544 -3.16008 -22.6544 -20.0749 -22.389 -3.16004 -22.389 9.01537 GPRESSAVG: 4664000 17.9511 -21.9458 -3.32688 -22.9134 -19.8859 -22.4108 -3.29681 -22.4985 8.91198 TIMING: 4664000 CPU: 12222.7, 0.00256129/step Wall: 12222.7, 0.00256129/step, 3.7964 hours remaining, 207.363281 MB of memory in use. ENERGY: 4664000 609.1329 1775.6286 1697.5160 113.9476 -212848.7764 18351.9190 0.0000 0.0000 34562.6943 -155737.9380 299.7456 -190300.6323 -155655.4667 297.7468 -4.6276 21.7950 560662.4041 2.3917 2.3257 LDB: ============= START OF LOAD BALANCING ============== 12226.6 LDB: ============== END OF LOAD BALANCING =============== 12226.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12226.6 LDB: ============= START OF LOAD BALANCING ============== 12226.9 LDB: Largest compute 5837 load 0.020993 is 17.6% of average load 0.119563 LDB: Average compute 0.001336 is 1.1% of average load 0.119563 LDB: TIME 12226.9 LOAD: AVG 0.119563 MAX 0.162845 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.352 MB LDB: TIME 12226.9 LOAD: AVG 0.119563 MAX 0.162845 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.375 MB LDB: TIME 12226.9 LOAD: AVG 0.119563 MAX 0.162845 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.375 MB LDB: ============== END OF LOAD BALANCING =============== 12226.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12226.9 PRESSURE: 4665000 -245.215 31.0561 16.9697 31.055 328.922 3.04864 16.9697 3.04901 -9.16065 GPRESSURE: 4665000 -179.842 -152.532 -22.7506 127.564 367.402 132.004 93.2623 55.4898 0.0311903 PRESSAVG: 4665000 -24.0677 -2.76198 25.9876 -2.76197 11.8056 -18.9932 25.9875 -18.9932 13.0012 GPRESSAVG: 4665000 -24.428 -3.50166 26.552 -2.52932 12.0072 -19.1474 25.9621 -18.9974 13.0024 TIMING: 4665000 CPU: 12225.2, 0.00257728/step Wall: 12225.2, 0.00257728/step, 3.81938 hours remaining, 208.613281 MB of memory in use. ENERGY: 4665000 619.2599 1760.2757 1732.9795 103.1647 -212383.8939 18362.6326 0.0000 0.0000 34368.8518 -155436.7297 298.0645 -189805.5816 -155339.5920 298.5413 24.8486 62.5304 562274.9218 0.2464 0.1938 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4665000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4665000 WRITING COORDINATES TO RESTART FILE AT STEP 4665000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4665000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4666000 183.195 64.3361 26.6947 64.3369 -27.7845 -30.7682 26.6952 -30.7676 36.2131 GPRESSURE: 4666000 211.192 56.0895 -119.062 110.447 9.0544 28.4934 45.9222 -14.6096 73.2672 PRESSAVG: 4666000 6.96771 -27.9188 -1.10903 -27.9188 -25.4281 2.68019 -1.10902 2.68021 6.72026 GPRESSAVG: 4666000 6.94516 -27.5249 -1.75973 -28.1332 -25.5649 3.21361 -0.797647 2.58261 6.81471 TIMING: 4666000 CPU: 12227.8, 0.00258084/step Wall: 12227.8, 0.00258084/step, 3.82395 hours remaining, 208.816406 MB of memory in use. ENERGY: 4666000 562.0154 1714.7403 1689.6908 105.8036 -212405.4599 18417.3772 0.0000 0.0000 34586.8780 -155328.9546 299.9553 -189915.8326 -155232.7465 299.0977 63.8745 97.8379 562598.9046 -3.9134 -3.9350 PRESSURE: 4667000 -138.195 43.4386 -5.1985 43.4387 -152.686 0.348949 -5.19922 0.347257 -84.7509 GPRESSURE: 4667000 -36.3251 7.78778 -89.4921 89.433 -166.369 -56.6191 14.2182 67.1865 -77.2059 PRESSAVG: 4667000 -4.98818 -0.846937 15.4019 -0.846931 22.8853 20.1054 15.4019 20.1054 -1.19933 GPRESSAVG: 4667000 -5.00901 -0.660837 15.7632 -1.02206 22.9231 19.3086 14.9578 20.8944 -1.18413 TIMING: 4667000 CPU: 12230.4, 0.00255863/step Wall: 12230.4, 0.00255863/step, 3.79033 hours remaining, 208.835938 MB of memory in use. ENERGY: 4667000 626.9406 1821.9215 1694.3624 105.2812 -212205.2108 18154.7278 0.0000 0.0000 34477.5056 -155324.4715 299.0068 -189801.9771 -155234.2652 299.7962 -125.2105 -93.3002 562347.8799 5.5659 5.5767 PRESSURE: 4668000 -64.9684 21.2908 51.3662 21.2902 -226.101 -114.088 51.3658 -114.087 -170.554 GPRESSURE: 4668000 -42.7393 -16.2254 103.526 15.3259 -188.697 -94.0625 30.6064 -166.671 -138.131 PRESSAVG: 4668000 63.8587 15.7808 -4.76216 15.7808 4.76414 8.69677 -4.76216 8.69681 -38.0652 GPRESSAVG: 4668000 63.9675 15.5691 -4.71827 16.0244 4.77491 8.67802 -4.61739 8.35904 -38.1379 TIMING: 4668000 CPU: 12233, 0.00256745/step Wall: 12233, 0.00256745/step, 3.80268 hours remaining, 208.835938 MB of memory in use. ENERGY: 4668000 613.9460 1810.0543 1715.6480 104.7957 -212355.8282 18306.3816 0.0000 0.0000 34490.9160 -155314.0866 299.1231 -189805.0026 -155219.1832 298.8580 -153.8746 -123.1891 563551.3129 10.1859 10.2015 LDB: ============= START OF LOAD BALANCING ============== 12236.9 LDB: ============== END OF LOAD BALANCING =============== 12236.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12236.9 LDB: ============= START OF LOAD BALANCING ============== 12237.1 LDB: Largest compute 5838 load 0.020401 is 17.1% of average load 0.119604 LDB: Average compute 0.001339 is 1.1% of average load 0.119604 LDB: TIME 12237.1 LOAD: AVG 0.119604 MAX 0.165903 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.465 MB LDB: TIME 12237.1 LOAD: AVG 0.119604 MAX 0.165903 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.539 MB LDB: TIME 12237.1 LOAD: AVG 0.119604 MAX 0.165903 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.539 MB LDB: ============== END OF LOAD BALANCING =============== 12237.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12237.2 PRESSURE: 4669000 104.401 103.219 -28.8743 103.219 -81.8204 -54.2721 -28.875 -54.2725 -33.964 GPRESSURE: 4669000 130.033 32.619 -27.9767 158.244 -17.0068 -96.822 -7.3061 -64.0682 -14.859 PRESSAVG: 4669000 -28.9013 -22.652 18.4937 -22.652 -0.750533 2.13425 18.4937 2.13424 30.9937 GPRESSAVG: 4669000 -28.9666 -22.7621 18.3282 -22.9893 -0.807564 2.4183 18.3851 1.87927 31.2954 TIMING: 4669000 CPU: 12235.5, 0.00259186/step Wall: 12235.5, 0.00259186/step, 3.83811 hours remaining, 207.777344 MB of memory in use. ENERGY: 4669000 579.7631 1762.5663 1712.5126 109.7373 -211739.8592 18013.1134 0.0000 0.0000 34566.9192 -154995.2473 299.7822 -189562.1665 -154900.5597 299.0939 -3.7944 32.7223 561247.2632 0.4473 0.5071 PRESSURE: 4670000 155.709 -89.764 112.431 -89.7639 -19.9849 -67.441 112.432 -67.4412 107.638 GPRESSURE: 4670000 237.795 -138.078 80.3626 -122.498 -56.2722 -49.7128 139.62 -71.0627 163.617 PRESSAVG: 4670000 16.6014 30.4297 4.86957 30.4296 1.72405 -3.2347 4.86954 -3.23468 -5.08182 GPRESSAVG: 4670000 16.8368 30.1938 4.86798 30.652 1.84525 -3.19398 4.87184 -3.2728 -5.53405 TIMING: 4670000 CPU: 12238.1, 0.00256926/step Wall: 12238.1, 0.00256926/step, 3.80393 hours remaining, 208.234375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4670000 595.5990 1792.5269 1730.2738 106.3222 -212565.2478 18387.8443 0.0000 0.0000 34632.7997 -155319.8819 300.3536 -189952.6816 -155228.0056 299.5878 81.1207 115.0465 561370.1442 4.4145 4.3827 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4670000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4670000 WRITING COORDINATES TO RESTART FILE AT STEP 4670000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4670000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4671000 106.337 -51.2041 68.0228 -51.2036 -157.752 100.945 68.0231 100.943 -31.793 GPRESSURE: 4671000 184.262 -6.71266 26.75 -15.4648 -134.421 87.3645 48.4511 9.04056 -23.471 PRESSAVG: 4671000 22.3022 29.6716 -36.0066 29.6716 -20.1496 14.6577 -36.0066 14.6577 5.52143 GPRESSAVG: 4671000 22.2247 29.9932 -35.8805 29.4296 -20.359 14.8558 -36.2225 14.6339 5.67061 TIMING: 4671000 CPU: 12240.7, 0.00258889/step Wall: 12240.7, 0.00258889/step, 3.83227 hours remaining, 208.359375 MB of memory in use. ENERGY: 4671000 619.2119 1782.3661 1720.9193 87.6349 -212177.3114 18272.7652 0.0000 0.0000 34301.0757 -155393.3383 297.4767 -189694.4140 -155302.4007 299.1966 -27.7361 8.7898 561835.9809 2.5580 2.5121 PRESSURE: 4672000 -157.916 -24.9356 -170.762 -24.9365 12.9944 -163.589 -170.763 -163.589 -79.0539 GPRESSURE: 4672000 -118.245 -9.32862 -195.942 -52.2639 64.4141 -100.483 -148.709 -192.502 -74.2139 PRESSAVG: 4672000 36.6065 18.3441 -4.3787 18.3441 16.9088 -2.64086 -4.37876 -2.64089 -36.3525 GPRESSAVG: 4672000 36.4323 18.2099 -4.5335 18.3961 17.0205 -2.50903 -4.28482 -2.44714 -36.3644 TIMING: 4672000 CPU: 12243.3, 0.00256513/step Wall: 12243.3, 0.00256513/step, 3.79639 hours remaining, 208.359375 MB of memory in use. ENERGY: 4672000 606.4594 1831.4534 1691.3439 88.6256 -212131.9236 18140.5487 0.0000 0.0000 34416.7544 -155356.7382 298.4799 -189773.4926 -155253.0168 299.0926 -74.6584 -42.6817 562718.7911 5.7209 5.6961 LDB: ============= START OF LOAD BALANCING ============== 12247.2 LDB: ============== END OF LOAD BALANCING =============== 12247.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12247.2 LDB: ============= START OF LOAD BALANCING ============== 12247.4 LDB: Largest compute 5837 load 0.019410 is 16.2% of average load 0.119603 LDB: Average compute 0.001341 is 1.1% of average load 0.119603 LDB: TIME 12247.5 LOAD: AVG 0.119603 MAX 0.163726 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.41 MB LDB: TIME 12247.5 LOAD: AVG 0.119603 MAX 0.163726 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.613 MB LDB: TIME 12247.5 LOAD: AVG 0.119603 MAX 0.163726 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.613 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12247.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12247.5 PRESSURE: 4673000 7.31662 159.95 32.4652 159.951 -300.774 46.3906 32.4649 46.3898 -53.2148 GPRESSURE: 4673000 30.9157 187.166 27.1681 99.3884 -240.909 23.6984 78.3566 51.4339 -34.8902 PRESSAVG: 4673000 -1.12319 -18.8611 -26.8305 -18.8611 18.8991 22.1526 -26.8305 22.1526 6.4775 GPRESSAVG: 4673000 -1.0742 -18.6654 -27.0351 -18.7802 19.0542 22.2637 -26.847 21.7613 6.2135 TIMING: 4673000 CPU: 12245.8, 0.00257399/step Wall: 12245.8, 0.00257399/step, 3.8088 hours remaining, 206.476562 MB of memory in use. ENERGY: 4673000 654.1342 1804.0246 1727.1100 101.3921 -212367.0666 18211.0258 0.0000 0.0000 34522.2456 -155347.1343 299.3948 -189869.3799 -155253.6109 299.0573 -115.5574 -81.6278 561139.5723 8.0845 8.0645 PRESSURE: 4674000 -17.6682 4.47898 -86.8896 4.47858 -341.847 47.7758 -86.8906 47.7746 11.1751 GPRESSURE: 4674000 -39.57 -39.4116 -171.695 -3.18793 -279.358 65.4222 -69.8298 40.7049 71.5522 PRESSAVG: 4674000 8.84503 -0.0282202 16.5808 -0.0281804 1.65465 9.66399 16.5808 9.66398 -12.9596 GPRESSAVG: 4674000 8.60275 -0.304336 16.5493 0.440609 1.47028 9.88225 16.4585 9.6879 -12.9836 TIMING: 4674000 CPU: 12248.4, 0.00256028/step Wall: 12248.4, 0.00256028/step, 3.78779 hours remaining, 206.566406 MB of memory in use. ENERGY: 4674000 635.6214 1836.4376 1714.5938 97.3039 -211894.6880 17999.4848 0.0000 0.0000 34395.0703 -155216.1761 298.2919 -189611.2464 -155109.8424 298.7911 -116.1132 -82.4587 562823.0133 -0.8200 -0.9702 PRESSURE: 4675000 -179.89 -30.2117 123.505 -30.2113 -233.87 248.354 123.505 248.354 -237.327 GPRESSURE: 4675000 -159.71 2.71855 82.0756 -31.737 -189.496 198.242 60.9881 190.281 -194.175 PRESSAVG: 4675000 -5.89953 13.8508 -3.57448 13.8508 16.7327 13.4826 -3.57447 13.4826 -6.79321 GPRESSAVG: 4675000 -6.19194 13.7917 -3.53922 13.3582 16.9249 13.2909 -3.58631 13.2972 -6.6714 TIMING: 4675000 CPU: 12251, 0.00256655/step Wall: 12251, 0.00256655/step, 3.79636 hours remaining, 206.566406 MB of memory in use. ENERGY: 4675000 592.1287 1801.9115 1702.4641 103.6152 -211522.7785 17748.3098 0.0000 0.0000 34624.0958 -154950.2534 300.2781 -189574.3491 -154857.1023 299.7243 -217.0291 -181.1270 563866.9876 1.3467 1.3539 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4675000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4675000 WRITING COORDINATES TO RESTART FILE AT STEP 4675000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4675000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4676000 -149.807 105.156 -12.7541 105.157 -72.6204 114.323 -12.7537 114.323 93.342 GPRESSURE: 4676000 -105.055 152.689 -28.2365 34.1116 -37.2269 -30.8362 -36.7847 152.228 106.556 PRESSAVG: 4676000 -34.33 -29.3682 -23.0553 -29.3682 -10.2514 -19.3556 -23.0553 -19.3555 39.7456 GPRESSAVG: 4676000 -34.2177 -29.0285 -22.8662 -29.3251 -10.2659 -19.1232 -23.0006 -19.2112 39.517 TIMING: 4676000 CPU: 12253.6, 0.00263899/step Wall: 12253.6, 0.00263899/step, 3.90278 hours remaining, 206.566406 MB of memory in use. ENERGY: 4676000 599.7144 1782.6755 1732.9253 103.0728 -212363.6979 18222.5868 0.0000 0.0000 34473.0980 -155449.6251 298.9686 -189922.7231 -155363.4611 299.7101 -43.0283 -11.9085 560443.6418 -1.6119 -1.6555 LDB: ============= START OF LOAD BALANCING ============== 12257.5 LDB: ============== END OF LOAD BALANCING =============== 12257.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12257.5 LDB: ============= START OF LOAD BALANCING ============== 12257.8 LDB: Largest compute 5837 load 0.021311 is 17.8% of average load 0.119504 LDB: Average compute 0.001341 is 1.1% of average load 0.119504 LDB: TIME 12257.8 LOAD: AVG 0.119504 MAX 0.162268 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.012 MB LDB: TIME 12257.8 LOAD: AVG 0.119504 MAX 0.162268 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.215 MB LDB: TIME 12257.8 LOAD: AVG 0.119504 MAX 0.162268 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.215 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12257.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12257.8 PRESSURE: 4677000 116.679 -77.8508 46.1965 -77.8498 -170.518 -77.8716 46.1959 -77.872 -7.80344 GPRESSURE: 4677000 135.166 -63.3499 73.4807 -43.8603 -114.537 -101.653 50.9474 -2.73567 4.43558 PRESSAVG: 4677000 -12.039 -6.25225 4.89991 -6.25221 5.15555 0.938353 4.89989 0.938375 4.41645 GPRESSAVG: 4677000 -12.1634 -6.56454 5.09269 -6.07548 5.00217 1.10565 4.51199 0.657831 4.62578 TIMING: 4677000 CPU: 12256.2, 0.00258076/step Wall: 12256.2, 0.00258076/step, 3.81594 hours remaining, 209.605469 MB of memory in use. ENERGY: 4677000 610.6175 1830.4873 1727.6560 101.8746 -212017.0021 18122.8534 0.0000 0.0000 34221.6815 -155401.8319 296.7882 -189623.5135 -155308.6757 299.4332 -20.5476 8.3549 563889.5466 -0.8223 -0.8451 PRESSURE: 4678000 -36.7323 -40.35 26.7775 -40.3503 -104.197 26.5672 26.7768 26.5687 -191.173 GPRESSURE: 4678000 -39.1462 28.869 76.814 0.815625 -77.6856 31.894 33.9301 -21.2988 -110.011 PRESSAVG: 4678000 -0.546493 14.2434 7.37966 14.2433 -6.68062 12.8935 7.37965 12.8935 10.9456 GPRESSAVG: 4678000 -0.542969 14.3103 7.76994 14.2267 -6.40404 12.4902 7.54007 13.2772 10.7588 TIMING: 4678000 CPU: 12258.8, 0.00256638/step Wall: 12258.8, 0.00256638/step, 3.79397 hours remaining, 209.808594 MB of memory in use. ENERGY: 4678000 594.4315 1784.4108 1718.9980 99.8283 -212249.8740 18167.6570 0.0000 0.0000 34537.9702 -155346.5782 299.5312 -189884.5485 -155244.7965 298.6924 -110.7007 -75.6142 562611.6580 1.2395 1.2706 PRESSURE: 4679000 99.7026 57.1013 -35.5139 57.1007 104.359 58.1068 -35.5129 58.1073 -165.835 GPRESSURE: 4679000 102.24 79.1463 -87.0549 8.2305 153.26 14.721 55.2565 95.2861 -104.875 PRESSAVG: 4679000 -17.3715 12.2639 7.87445 12.2639 27.4586 -21.4959 7.87447 -21.4958 -8.73563 GPRESSAVG: 4679000 -17.2301 12.2933 7.50156 12.1296 27.2605 -21.5718 7.88797 -21.6874 -8.71824 TIMING: 4679000 CPU: 12261.3, 0.00256431/step Wall: 12261.3, 0.00256431/step, 3.7902 hours remaining, 209.808594 MB of memory in use. ENERGY: 4679000 602.3914 1748.4477 1715.8274 100.7219 -212382.9837 18270.7438 0.0000 0.0000 34384.1131 -155560.7384 298.1969 -189944.8516 -155469.8505 298.8783 12.7424 50.2083 560629.6027 0.4505 0.4374 PRESSURE: 4680000 24.5628 54.0509 88.7929 54.0522 -6.43578 5.03195 88.7935 5.03184 -181.416 GPRESSURE: 4680000 48.3553 49.6847 24.4105 160.349 -21.7875 -59.4968 97.4833 10.2223 -94.0002 PRESSAVG: 4680000 8.69582 0.241079 -8.33426 0.241081 2.65628 -19.4387 -8.33425 -19.4387 -7.10646 GPRESSAVG: 4680000 8.57519 0.310665 -8.52495 0.479279 2.79232 -19.5219 -7.82226 -19.2628 -7.01737 TIMING: 4680000 CPU: 12263.9, 0.00256454/step Wall: 12263.9, 0.00256454/step, 3.78982 hours remaining, 209.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4680000 554.1107 1817.9729 1729.4739 105.2212 -211897.7086 18122.9917 0.0000 0.0000 34414.9062 -155153.0319 298.4639 -189567.9381 -155058.9135 299.2006 -54.4298 -22.4775 562177.0994 1.4152 1.4500 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4680000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4680000 WRITING COORDINATES TO RESTART FILE AT STEP 4680000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4680000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 12267.8 LDB: ============== END OF LOAD BALANCING =============== 12267.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12267.8 LDB: ============= START OF LOAD BALANCING ============== 12268.1 LDB: Largest compute 5837 load 0.022051 is 18.4% of average load 0.119519 LDB: Average compute 0.001334 is 1.1% of average load 0.119519 LDB: TIME 12268.1 LOAD: AVG 0.119519 MAX 0.163333 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.43 MB LDB: TIME 12268.1 LOAD: AVG 0.119519 MAX 0.163333 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.43 MB LDB: TIME 12268.1 LOAD: AVG 0.119519 MAX 0.163333 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.43 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12268.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12268.1 PRESSURE: 4681000 337.005 33.2022 -25.6386 33.2021 307.488 -123.166 -25.6385 -123.166 610.771 GPRESSURE: 4681000 335.382 12.9427 -15.2498 -42.2178 372.026 -25.4346 -28.0664 -170.12 649.507 PRESSAVG: 4681000 21.752 -5.25357 11.1801 -5.2536 -0.707182 -23.8296 11.1801 -23.8296 -3.96755 GPRESSAVG: 4681000 21.9977 -4.96458 11.443 -5.16179 -0.566153 -23.5741 11.0291 -23.6258 -4.11728 TIMING: 4681000 CPU: 12266.5, 0.00259229/step Wall: 12266.5, 0.00259229/step, 3.83011 hours remaining, 208.324219 MB of memory in use. ENERGY: 4681000 593.4469 1759.3291 1731.4585 104.8815 -212643.1920 18854.4124 0.0000 0.0000 34393.4375 -155206.2261 298.2777 -189599.6636 -155116.5658 299.2101 418.4215 452.3051 561543.7271 5.6924 5.7714 PRESSURE: 4682000 20.3683 94.3652 29.3265 94.364 103.466 16.1633 29.3267 16.1643 -228.937 GPRESSURE: 4682000 78.895 194.932 -78.0136 69.1348 104.659 -70.9576 100.538 41.0519 -186.758 PRESSAVG: 4682000 7.76715 7.21415 6.05485 7.21417 -7.86832 -45.3267 6.05485 -45.3268 6.75344 GPRESSAVG: 4682000 7.52803 6.73708 5.91657 7.00887 -7.6565 -45.6351 5.87683 -45.5024 6.79055 TIMING: 4682000 CPU: 12269, 0.00256372/step Wall: 12269, 0.00256372/step, 3.78719 hours remaining, 208.527344 MB of memory in use. ENERGY: 4682000 651.2345 1837.7044 1726.8687 112.9446 -212274.1093 18388.0877 0.0000 0.0000 34628.8091 -154928.4602 300.3190 -189557.2693 -154836.9593 299.9430 -35.0342 -1.0680 562955.6054 2.2174 2.2207 PRESSURE: 4683000 -159.466 -190.706 59.5313 -190.707 -116.235 214.964 59.5327 214.965 196.917 GPRESSURE: 4683000 -131.486 -198.069 3.96035 -151.439 -117.952 201.328 92.9879 143.079 259.441 PRESSAVG: 4683000 6.37871 2.23904 -11.9767 2.23903 -24.0057 -12.4999 -11.9766 -12.4999 18.7833 GPRESSAVG: 4683000 6.48193 2.94479 -12.333 2.24398 -24.2295 -12.5553 -12.0192 -12.3474 18.6977 TIMING: 4683000 CPU: 12271.6, 0.00255999/step Wall: 12271.6, 0.00255999/step, 3.78096 hours remaining, 208.597656 MB of memory in use. ENERGY: 4683000 605.9604 1786.0042 1695.5007 105.4752 -211986.7300 18127.5360 0.0000 0.0000 34568.9010 -155097.3525 299.7994 -189666.2535 -155000.5070 300.2878 -26.2614 3.3342 561217.2743 0.3854 0.3167 PRESSURE: 4684000 -345.749 -18.2207 -28.5949 -18.2212 -245.792 78.3178 -28.5953 78.3168 -195.212 GPRESSURE: 4684000 -276.092 -32.5531 -88.8857 71.9358 -275.254 61.1281 31.1798 110.514 -141.099 PRESSAVG: 4684000 15.6134 -4.15473 -6.4659 -4.15474 7.60393 -9.57426 -6.46591 -9.57428 -8.17524 GPRESSAVG: 4684000 15.3903 -3.93897 -6.42472 -4.38182 7.50021 -9.42297 -6.55952 -9.78326 -8.17624 TIMING: 4684000 CPU: 12274.2, 0.00256085/step Wall: 12274.2, 0.00256085/step, 3.78152 hours remaining, 208.597656 MB of memory in use. ENERGY: 4684000 607.7679 1769.7319 1712.8785 107.5154 -211875.5046 17899.6198 0.0000 0.0000 34529.9843 -155248.0069 299.4619 -189777.9912 -155147.6517 299.4297 -262.2510 -230.8154 562404.9586 5.0140 4.9047 LDB: ============= START OF LOAD BALANCING ============== 12278.1 LDB: ============== END OF LOAD BALANCING =============== 12278.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12278.1 LDB: ============= START OF LOAD BALANCING ============== 12278.3 LDB: Largest compute 5837 load 0.021985 is 18.4% of average load 0.119652 LDB: Average compute 0.001338 is 1.1% of average load 0.119652 LDB: TIME 12278.3 LOAD: AVG 0.119652 MAX 0.161763 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.383 MB LDB: TIME 12278.3 LOAD: AVG 0.119652 MAX 0.161763 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.453 MB LDB: TIME 12278.3 LOAD: AVG 0.119652 MAX 0.161763 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.453 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12278.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12278.4 PRESSURE: 4685000 -50.6339 -131.383 30.3954 -131.382 59.3662 -19.0844 30.3943 -19.0857 -57.5153 GPRESSURE: 4685000 2.4159 -249.841 9.39513 -4.21408 85.8571 4.03444 111.536 3.33918 -22.7413 PRESSAVG: 4685000 -10.129 -0.984835 -12.7623 -0.984788 27.5327 -32.07 -12.7623 -32.07 -13.5636 GPRESSAVG: 4685000 -9.92639 -1.33382 -12.5453 -0.653152 27.5321 -31.9659 -12.9295 -31.8889 -13.6463 TIMING: 4685000 CPU: 12276.7, 0.00258327/step Wall: 12276.7, 0.00258327/step, 3.81391 hours remaining, 208.546875 MB of memory in use. ENERGY: 4685000 600.0808 1780.9781 1713.8845 101.0311 -211984.0313 18120.1980 0.0000 0.0000 34302.8930 -155364.9658 297.4925 -189667.8589 -155269.7161 298.6787 -16.2610 21.8439 561407.8433 1.2800 1.3198 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4685000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4685000 WRITING COORDINATES TO RESTART FILE AT STEP 4685000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4685000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4686000 161.331 -31.3944 22.1749 -31.3946 219.419 31.9177 22.1741 31.9167 46.969 GPRESSURE: 4686000 202.565 14.2854 56.8333 -92.2626 292.602 -1.87604 -31.8632 19.6954 28.9898 PRESSAVG: 4686000 38.7864 43.4493 -26.0575 43.4493 -27.9041 3.54801 -26.0575 3.54795 10.8463 GPRESSAVG: 4686000 39.0196 43.6234 -26.3903 43.3133 -28.1587 3.28049 -25.5194 3.4017 10.7213 TIMING: 4686000 CPU: 12279.3, 0.00258791/step Wall: 12279.3, 0.00258791/step, 3.82004 hours remaining, 208.671875 MB of memory in use. ENERGY: 4686000 610.1785 1829.4095 1713.9537 95.5882 -212532.8396 18451.6155 0.0000 0.0000 34411.5180 -155420.5762 298.4345 -189832.0942 -155323.3488 299.0598 142.5728 174.7191 561837.8127 7.2429 7.1940 PRESSURE: 4687000 19.7494 -16.8011 -114.34 -16.8009 8.99465 18.7489 -114.34 18.749 104.046 GPRESSURE: 4687000 37.1657 -7.30289 -127.55 -37.1739 4.90926 -27.4919 -170.494 9.89744 186.66 PRESSAVG: 4687000 29.9864 -2.35636 0.611366 -2.35635 -45.0194 6.48266 0.611373 6.48264 10.2225 GPRESSAVG: 4687000 29.903 -2.30271 1.1822 -2.08934 -44.7381 6.85171 0.135781 5.97053 10.0379 TIMING: 4687000 CPU: 12281.9, 0.00257255/step Wall: 12281.9, 0.00257255/step, 3.79665 hours remaining, 208.671875 MB of memory in use. ENERGY: 4687000 609.4116 1802.8500 1718.8204 86.5361 -212145.3557 18421.6805 0.0000 0.0000 34353.8873 -155152.1696 297.9347 -189506.0570 -155066.2071 299.5895 44.2635 76.2451 561330.6266 -1.6035 -1.5991 PRESSURE: 4688000 -53.6058 95.0395 -2.13333 95.0397 225.771 -103.578 -2.13241 -103.579 132.878 GPRESSURE: 4688000 48.8172 57.4484 -58.8644 104.265 223.336 -100.514 -25.5395 -60.217 148.942 PRESSAVG: 4688000 -36.7003 26.8504 -23.8664 26.8504 23.8906 11.7114 -23.8664 11.7114 12.1715 GPRESSAVG: 4688000 -36.8079 26.8687 -24.4381 26.2519 23.9561 11.2057 -23.4287 12.2492 12.3704 TIMING: 4688000 CPU: 12284.5, 0.00257228/step Wall: 12284.5, 0.00257228/step, 3.79553 hours remaining, 208.671875 MB of memory in use. ENERGY: 4688000 590.2254 1740.6087 1705.8156 99.8807 -212311.8250 18444.7475 0.0000 0.0000 34445.3526 -155285.1945 298.7280 -189730.5470 -155196.0860 300.0013 101.6810 140.3650 562026.5595 -0.2127 -0.1605 LDB: ============= START OF LOAD BALANCING ============== 12288.4 LDB: ============== END OF LOAD BALANCING =============== 12288.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12288.4 LDB: ============= START OF LOAD BALANCING ============== 12288.7 LDB: Largest compute 5837 load 0.021037 is 17.6% of average load 0.119589 LDB: Average compute 0.001333 is 1.1% of average load 0.119589 LDB: TIME 12288.7 LOAD: AVG 0.119589 MAX 0.164605 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.887 MB LDB: TIME 12288.7 LOAD: AVG 0.119589 MAX 0.164605 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.09 MB LDB: TIME 12288.7 LOAD: AVG 0.119589 MAX 0.164605 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.09 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12288.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12288.7 PRESSURE: 4689000 -125.156 -30.4745 5.4402 -30.4743 173.745 182.028 5.43965 182.027 7.68639 GPRESSURE: 4689000 -95.0869 -37.1036 7.14913 56.3157 234.011 251.654 -35.0893 102.544 5.16376 PRESSAVG: 4689000 -42.5936 19.2257 -4.72948 19.2258 9.66403 -8.33525 -4.72953 -8.33525 20.3499 GPRESSAVG: 4689000 -42.7962 18.6872 -4.57321 19.7736 9.73177 -8.38414 -5.20193 -8.22536 20.3221 TIMING: 4689000 CPU: 12287.1, 0.00258048/step Wall: 12287.1, 0.00258048/step, 3.80693 hours remaining, 207.613281 MB of memory in use. ENERGY: 4689000 611.3127 1814.8437 1721.2518 101.0753 -212202.0898 18230.3735 0.0000 0.0000 34488.6812 -155234.5516 299.1037 -189723.2328 -155143.1098 299.3819 18.7586 48.0293 564413.8383 -4.1932 -4.2474 PRESSURE: 4690000 -24.0904 177.782 -5.49303 177.783 -11.012 67.5308 -5.49283 67.5319 -239.274 GPRESSURE: 4690000 -43.1338 235.98 13.0763 110.259 72.9379 89.6559 -8.02965 32.7021 -195.999 PRESSAVG: 4690000 19.0724 19.018 -17.1984 19.018 -6.73494 8.02126 -17.1984 8.02123 0.139983 GPRESSAVG: 4690000 19.3201 19.2742 -17.6093 19.0747 -6.69749 8.13303 -17.2753 7.75195 0.0980222 TIMING: 4690000 CPU: 12289.6, 0.00256335/step Wall: 12289.6, 0.00256335/step, 3.78093 hours remaining, 208.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4690000 604.3403 1788.8752 1713.7628 97.4559 -212259.9279 18189.8369 0.0000 0.0000 34415.7438 -155449.9130 298.4712 -189865.6568 -155364.0145 299.2947 -91.4587 -55.3984 561527.1772 4.1591 4.2402 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4690000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4690000 WRITING COORDINATES TO RESTART FILE AT STEP 4690000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4690000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4691000 0.205575 142.632 -33.3259 142.631 138.211 -9.65914 -33.3274 -9.65803 -135.648 GPRESSURE: 4691000 40.6729 105.345 0.846618 123.697 146.185 -32.2448 20.5321 -31.4266 -104.802 PRESSAVG: 4691000 -2.52436 9.2253 -8.34347 9.22531 -30.022 0.839335 -8.34345 0.839385 44.9378 GPRESSAVG: 4691000 -2.47155 8.81654 -7.76384 9.34472 -30.1512 1.5223 -8.20089 0.56705 45.0257 TIMING: 4691000 CPU: 12292.8, 0.00321781/step Wall: 12292.8, 0.00321781/step, 4.74538 hours remaining, 208.019531 MB of memory in use. ENERGY: 4691000 584.6933 1803.4650 1712.7253 106.5661 -212879.8738 18346.5746 0.0000 0.0000 34580.0667 -155745.7829 299.8963 -190325.8495 -155647.0232 298.8096 0.9230 27.3520 560979.7350 4.1305 4.1343 PRESSURE: 4692000 -151.152 -44.7647 161.781 -44.7666 -76.9713 -12.1717 161.782 -12.1718 -31.0002 GPRESSURE: 4692000 -132.71 -7.21599 135.655 -64.1351 -43.7795 23.4783 153.329 48.1453 13.1813 PRESSAVG: 4692000 31.5493 -20.4591 28.8996 -20.4591 -14.3074 -25.5577 28.8997 -25.5576 -6.97019 GPRESSAVG: 4692000 31.189 -20.3323 28.3508 -20.5535 -14.0379 -25.9694 28.8153 -25.2647 -6.81276 TIMING: 4692000 CPU: 12295.4, 0.0025677/step Wall: 12295.4, 0.0025677/step, 3.78594 hours remaining, 208.019531 MB of memory in use. ENERGY: 4692000 609.7832 1860.0640 1704.0889 104.3489 -212418.5159 18151.7363 0.0000 0.0000 34518.2815 -155470.2131 299.3604 -189988.4946 -155378.2008 298.5008 -86.3747 -54.4359 562459.0627 3.4239 3.4461 LDB: ============= START OF LOAD BALANCING ============== 12299.3 LDB: ============== END OF LOAD BALANCING =============== 12299.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12299.3 LDB: ============= START OF LOAD BALANCING ============== 12299.6 LDB: Largest compute 5837 load 0.020711 is 17.3% of average load 0.119695 LDB: Average compute 0.001344 is 1.1% of average load 0.119695 LDB: TIME 12299.6 LOAD: AVG 0.119695 MAX 0.164974 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.152 MB LDB: TIME 12299.6 LOAD: AVG 0.119695 MAX 0.164974 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.297 MB LDB: TIME 12299.6 LOAD: AVG 0.119695 MAX 0.164974 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.297 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12299.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12299.6 PRESSURE: 4693000 -290.899 -103.506 -11.9158 -103.507 -259.721 -101.089 -11.9162 -101.089 -55.9737 GPRESSURE: 4693000 -283.978 -56.1171 44.1033 -157.35 -196.181 13.7724 63.1946 -180.122 -14.8152 PRESSAVG: 4693000 -7.51904 9.52862 -9.96671 9.5286 18.109 -1.7828 -9.96674 -1.78277 -6.88433 GPRESSAVG: 4693000 -7.53203 9.66222 -9.43973 9.60478 17.9544 -1.11859 -10.0643 -2.03807 -6.73563 TIMING: 4693000 CPU: 12298, 0.00258451/step Wall: 12298, 0.00258451/step, 3.80999 hours remaining, 207.980469 MB of memory in use. ENERGY: 4693000 625.4802 1794.5256 1705.7104 95.3937 -212062.1430 17890.4927 0.0000 0.0000 34519.2154 -155431.3249 299.3685 -189950.5403 -155344.9081 299.7459 -202.1981 -164.9916 562126.3570 1.2352 1.2289 PRESSURE: 4694000 134.587 -129.899 -210.33 -129.899 -111.054 1.916 -210.329 1.9164 125.393 GPRESSURE: 4694000 201.153 -177.074 -63.2254 -144.392 -52.9253 33.1831 -263.448 91.5317 118.862 PRESSAVG: 4694000 -8.06147 -0.663879 8.16865 -0.663872 -5.71552 23.1113 8.16864 23.1113 6.75702 GPRESSAVG: 4694000 -8.23673 -1.04468 7.62627 -0.294004 -5.35503 22.4564 8.33657 23.2689 6.58807 TIMING: 4694000 CPU: 12300.6, 0.00257019/step Wall: 12300.6, 0.00257019/step, 3.78818 hours remaining, 208.625000 MB of memory in use. ENERGY: 4694000 595.8915 1791.8296 1723.8066 103.1075 -212332.1995 18339.2705 0.0000 0.0000 34750.3699 -155027.9238 301.3732 -189778.2937 -154927.9205 299.3831 49.6420 89.0301 561054.2871 -2.3400 -2.3346 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4695000 WRITING COORDINATES TO RESTART FILE AT STEP 4695000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4695000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4695000 175.972 122.386 8.4758 122.386 -138.337 9.1108 8.47539 9.11183 163.894 GPRESSURE: 4695000 164.716 72.078 41.6045 140.716 -51.272 -57.3636 -53.9317 44.8241 181.898 PRESSAVG: 4695000 36.3495 8.58863 9.42501 8.58859 -6.92062 23.5253 9.425 23.5253 -23.816 GPRESSAVG: 4695000 36.624 8.82339 9.73233 7.68451 -7.28157 23.2975 9.5048 23.5305 -23.7565 TIMING: 4695000 CPU: 12303.9, 0.00331353/step Wall: 12303.9, 0.00331353/step, 4.88286 hours remaining, 208.750000 MB of memory in use. ENERGY: 4695000 610.8583 1781.5003 1753.1333 111.3982 -212066.2646 18205.9291 0.0000 0.0000 34398.6545 -155204.7908 298.3230 -189603.4453 -155110.5271 299.6192 67.1766 98.4470 561702.0798 1.8710 1.8620 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4695000 PRESSURE: 4696000 -144.498 -45.4294 -168.504 -45.4297 91.9177 -33.48 -168.504 -33.4794 -274.343 GPRESSURE: 4696000 -117.316 -51.0574 -168.814 42.5712 104.606 -9.253 -114.688 32.5798 -214.428 PRESSAVG: 4696000 15.3398 20.8793 -1.32413 20.8793 -15.9147 -22.4482 -1.32418 -22.4482 -13.6493 GPRESSAVG: 4696000 15.641 20.7928 -1.96583 21.2604 -15.8809 -21.6624 -1.00913 -22.7507 -13.7553 TIMING: 4696000 CPU: 12306.5, 0.00257836/step Wall: 12306.5, 0.00257836/step, 3.79878 hours remaining, 208.750000 MB of memory in use. ENERGY: 4696000 598.4928 1790.1129 1715.0647 107.6831 -212039.8671 18069.5102 0.0000 0.0000 34444.9999 -155314.0036 298.7249 -189759.0035 -155218.6293 299.2870 -108.9744 -75.7125 561769.3186 -4.7414 -4.6651 LDB: ============= START OF LOAD BALANCING ============== 12310.4 LDB: ============== END OF LOAD BALANCING =============== 12310.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12310.4 LDB: ============= START OF LOAD BALANCING ============== 12310.6 LDB: Largest compute 5838 load 0.021114 is 17.6% of average load 0.119637 LDB: Average compute 0.001335 is 1.1% of average load 0.119637 LDB: TIME 12310.6 LOAD: AVG 0.119637 MAX 0.162413 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.273 MB LDB: TIME 12310.6 LOAD: AVG 0.119637 MAX 0.162413 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.48 MB LDB: TIME 12310.6 LOAD: AVG 0.119637 MAX 0.162413 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.48 MB LDB: ============== END OF LOAD BALANCING =============== 12310.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12310.6 PRESSURE: 4697000 58.0728 -38.911 222.988 -38.9102 138.886 16.5256 222.988 16.5261 93.552 GPRESSURE: 4697000 113.954 -23.2785 248.974 -47.9491 150.175 -27.6482 178.991 146.284 122.743 PRESSAVG: 4697000 13.5769 -38.2359 -10.8419 -38.2359 4.00554 -7.54283 -10.8419 -7.54285 1.78857 GPRESSAVG: 4697000 13.3867 -37.9157 -10.2714 -38.4578 4.21622 -7.85815 -11.0173 -7.36782 1.97058 TIMING: 4697000 CPU: 12309, 0.00258698/step Wall: 12309, 0.00258698/step, 3.81077 hours remaining, 207.812500 MB of memory in use. ENERGY: 4697000 595.7484 1845.7338 1699.6743 101.3265 -212483.4745 18495.9868 0.0000 0.0000 34320.4119 -155424.5929 297.6444 -189745.0047 -155328.1895 298.9640 96.8369 128.9574 561607.1262 6.4570 6.5245 PRESSURE: 4698000 142.167 10.3746 123.139 10.376 99.7486 -88.5494 123.141 -88.55 -182.919 GPRESSURE: 4698000 172.162 -18.4734 169.222 -49.4796 112.74 -55.5766 98.0126 6.98989 -125.5 PRESSAVG: 4698000 -8.87783 2.83284 29.8653 2.83282 -7.25978 -10.0895 29.8654 -10.0894 26.8502 GPRESSAVG: 4698000 -8.31528 2.54812 29.7416 3.0519 -7.33021 -10.2468 29.5921 -10.2951 26.5481 TIMING: 4698000 CPU: 12311.6, 0.00256525/step Wall: 12311.6, 0.00256525/step, 3.77804 hours remaining, 207.812500 MB of memory in use. ENERGY: 4698000 613.6161 1805.1246 1722.1208 102.4592 -212530.8043 18259.9936 0.0000 0.0000 34740.8674 -155286.6225 301.2908 -190027.4899 -155193.1163 299.2269 19.6656 53.1343 560933.2917 3.5709 3.6342 PRESSURE: 4699000 135.783 -43.8906 -22.2793 -43.8904 -163.234 16.4866 -22.2793 16.4877 169.805 GPRESSURE: 4699000 105.822 -19.8158 -91.7329 -74.0818 -86.2572 61.1806 -24.4205 32.3483 230.51 PRESSAVG: 4699000 -14.0524 -10.8153 -0.00458612 -10.8152 24.7472 22.6474 -0.00457178 22.6474 -8.76715 GPRESSAVG: 4699000 -14.3656 -10.8051 -0.154149 -10.8783 25.1021 22.4862 0.451014 22.9173 -8.95963 TIMING: 4699000 CPU: 12314.2, 0.00257204/step Wall: 12314.2, 0.00257204/step, 3.78732 hours remaining, 207.812500 MB of memory in use. ENERGY: 4699000 578.2784 1787.8700 1674.1709 110.6605 -212602.0224 18358.9881 0.0000 0.0000 34447.3790 -155644.6755 298.7455 -190092.0545 -155554.1556 299.1260 47.4510 83.3585 560731.8309 0.6425 0.5923 PRESSURE: 4700000 37.979 -54.0623 98.3847 -54.0615 -101.794 74.5006 98.3845 74.5012 -95.4494 GPRESSURE: 4700000 85.7757 -30.1793 71.1029 -53.0477 -76.0828 31.7553 123.659 155.78 -83.8168 PRESSAVG: 4700000 -5.60136 -10.7768 -10.2218 -10.7768 15.4316 31.981 -10.2218 31.9811 -1.37812 GPRESSAVG: 4700000 -5.69102 -10.4333 -9.86011 -10.8187 15.4472 31.9698 -10.4482 31.94 -1.14763 TIMING: 4700000 CPU: 12316.8, 0.00257228/step Wall: 12316.8, 0.00257228/step, 3.78697 hours remaining, 207.812500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4700000 605.5035 1762.1966 1740.3933 114.4582 -212432.7368 18148.6711 0.0000 0.0000 34764.2500 -155297.2643 301.4936 -190061.5142 -155201.3643 298.7365 -53.0882 -24.7080 560880.4858 2.8174 2.8695 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4700000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4700000 WRITING COORDINATES TO RESTART FILE AT STEP 4700000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4700000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 12320.7 LDB: ============== END OF LOAD BALANCING =============== 12320.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12320.7 LDB: ============= START OF LOAD BALANCING ============== 12321 LDB: Largest compute 5837 load 0.020806 is 17.4% of average load 0.119611 LDB: Average compute 0.001337 is 1.1% of average load 0.119611 LDB: TIME 12321 LOAD: AVG 0.119611 MAX 0.162925 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.836 MB LDB: TIME 12321 LOAD: AVG 0.119611 MAX 0.162925 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.945 MB LDB: TIME 12321 LOAD: AVG 0.119611 MAX 0.162925 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.945 MB LDB: ============== END OF LOAD BALANCING =============== 12321 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12321 PRESSURE: 4701000 194.848 17.8184 -86.3782 17.8174 -241.358 85.0285 -86.3779 85.0275 163.183 GPRESSURE: 4701000 213.742 57.6623 -112.648 -17.1058 -204.601 34.8543 -4.70143 170.301 196.604 PRESSAVG: 4701000 -3.1736 2.94572 12.8492 2.94577 -11.095 16.6767 12.8492 16.6767 7.59615 GPRESSAVG: 4701000 -3.08449 2.75406 12.7431 3.16669 -10.9376 16.7402 12.7885 16.8516 7.50103 TIMING: 4701000 CPU: 12319.3, 0.00259287/step Wall: 12319.3, 0.00259287/step, 3.81657 hours remaining, 207.921875 MB of memory in use. ENERGY: 4701000 609.3299 1811.9690 1751.0263 100.4664 -212769.6206 18405.7939 0.0000 0.0000 34717.7530 -155373.2820 301.0904 -190091.0350 -155285.3431 299.2736 38.8914 68.5819 560519.3892 -2.2242 -2.1737 PRESSURE: 4702000 -21.7781 81.0871 -209.708 81.0878 -103.528 95.9381 -209.71 95.937 -135.436 GPRESSURE: 4702000 23.2346 131.58 -229.219 99.8657 -54.5907 23.0505 -119.066 96.4429 -131.61 PRESSAVG: 4702000 -4.16009 8.29225 -11.3558 8.29227 15.2009 12.457 -11.3558 12.4571 -13.348 GPRESSAVG: 4702000 -4.30803 8.36886 -11.7965 8.28138 15.2545 12.2247 -10.8013 11.9328 -13.3729 TIMING: 4702000 CPU: 12321.9, 0.00256212/step Wall: 12321.9, 0.00256212/step, 3.77058 hours remaining, 208.125000 MB of memory in use. ENERGY: 4702000 603.0262 1765.8702 1698.6196 113.1371 -211704.1404 17970.8477 0.0000 0.0000 34398.1308 -155154.5088 298.3184 -189552.6396 -155060.0067 299.3503 -86.9139 -54.3220 563168.5694 -0.7691 -0.8088 PRESSURE: 4703000 255.636 -29.4152 79.7726 -29.4155 79.359 17.9783 79.772 17.9792 195.749 GPRESSURE: 4703000 271.776 2.46939 -12.1803 -49.3111 134.69 63.5196 144.969 25.1149 222.788 PRESSAVG: 4703000 11.6238 19.4677 10.4461 19.4676 -8.04269 -2.4664 10.4461 -2.4664 -2.16301 GPRESSAVG: 4703000 11.865 19.4346 10.3885 19.6925 -7.88564 -1.71736 10.1247 -2.51254 -2.69648 TIMING: 4703000 CPU: 12324.5, 0.00256297/step Wall: 12324.5, 0.00256297/step, 3.77113 hours remaining, 208.125000 MB of memory in use. ENERGY: 4703000 570.0506 1817.6129 1715.8260 101.3788 -213093.9826 18713.7305 0.0000 0.0000 34764.4327 -155410.9511 301.4952 -190175.3838 -155317.7098 298.8550 176.9147 209.7514 561552.5465 0.4727 0.4276 PRESSURE: 4704000 50.0982 145.032 3.76994 145.032 -79.8521 -30.809 3.77057 -30.8089 -280.876 GPRESSURE: 4704000 47.0488 154.149 67.4289 139.766 -56.4215 -15.0308 -30.2176 -72.0469 -199.449 PRESSAVG: 4704000 -28.4235 -8.55719 -11.5572 -8.55715 12.9066 14.823 -11.5572 14.823 -8.39796 GPRESSAVG: 4704000 -28.7174 -8.36401 -10.7517 -8.58161 12.7781 14.5656 -12.0732 14.7642 -8.03998 TIMING: 4704000 CPU: 12327, 0.00256888/step Wall: 12327, 0.00256888/step, 3.77911 hours remaining, 208.125000 MB of memory in use. ENERGY: 4704000 593.0135 1763.6376 1711.3649 100.4802 -212394.7858 18289.1900 0.0000 0.0000 34492.2492 -155444.8505 299.1347 -189937.0996 -155351.5984 299.4241 -103.5432 -69.6073 563870.3836 -7.9716 -7.9931 LDB: ============= START OF LOAD BALANCING ============== 12331 LDB: ============== END OF LOAD BALANCING =============== 12331 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12331 LDB: ============= START OF LOAD BALANCING ============== 12331.2 LDB: Largest compute 5837 load 0.020140 is 16.8% of average load 0.119692 LDB: Average compute 0.001338 is 1.1% of average load 0.119692 LDB: TIME 12331.2 LOAD: AVG 0.119692 MAX 0.163825 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.953 MB LDB: TIME 12331.2 LOAD: AVG 0.119692 MAX 0.163825 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.156 MB LDB: TIME 12331.2 LOAD: AVG 0.119692 MAX 0.163825 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.156 MB LDB: ============== END OF LOAD BALANCING =============== 12331.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12331.2 PRESSURE: 4705000 -329.098 111.968 -102.499 111.969 193.141 -109.729 -102.498 -109.729 -246.672 GPRESSURE: 4705000 -266.182 181.097 -149.592 51.7764 196.812 -88.7873 -55.0944 -104.14 -199.664 PRESSAVG: 4705000 -35.8712 14.6282 18.41 14.6282 40.7293 28.9287 18.41 28.9287 15.6177 GPRESSAVG: 4705000 -35.6221 14.467 18.3098 14.3523 40.8153 28.8625 18.0253 29.4116 15.6419 TIMING: 4705000 CPU: 12329.6, 0.00257646/step Wall: 12329.6, 0.00257646/step, 3.78954 hours remaining, 207.554688 MB of memory in use. ENERGY: 4705000 578.6924 1795.4163 1706.6169 104.5149 -212268.6442 18147.5500 0.0000 0.0000 34519.0302 -155416.8236 299.3669 -189935.8538 -155329.2205 298.8529 -127.5431 -89.6782 562933.7486 6.8253 6.9450 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4705000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4705000 WRITING COORDINATES TO RESTART FILE AT STEP 4705000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4705000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4706000 -263.61 -221.887 -95.4268 -221.888 172.705 -125.334 -95.4266 -125.332 -320.413 GPRESSURE: 4706000 -207.99 -202.364 -91.7412 -234.721 184.1 -150.117 -73.4499 -143.938 -295.123 PRESSAVG: 4706000 -8.14466 -1.9882 -6.46531 -1.98822 9.3962 -6.74832 -6.46535 -6.74832 -6.77982 GPRESSAVG: 4706000 -7.97656 -1.76961 -7.0419 -2.06808 9.34436 -6.99172 -5.83003 -6.76902 -6.84683 TIMING: 4706000 CPU: 12332.3, 0.00264501/step Wall: 12332.3, 0.00264501/step, 3.88963 hours remaining, 207.679688 MB of memory in use. ENERGY: 4706000 617.3245 1795.3473 1718.1846 101.5232 -211622.3751 18036.1624 0.0000 0.0000 34406.3175 -154947.5157 298.3894 -189353.8331 -154852.9677 299.5907 -137.1058 -106.3376 565228.7306 -1.8428 -1.8263 PRESSURE: 4707000 -135.739 42.1119 64.6849 42.1124 205.828 187.394 64.6851 187.394 43.4596 GPRESSURE: 4707000 -179.742 82.9368 57.7083 106.148 277.91 143.057 16.4924 151.628 99.9956 PRESSAVG: 4707000 -45.7769 4.44186 -1.54254 4.44184 21.5821 11.0094 -1.54256 11.0093 13.5061 GPRESSAVG: 4707000 -45.842 4.34799 -1.14299 4.91489 21.6135 12.0961 -1.4367 10.3957 13.7026 TIMING: 4707000 CPU: 12334.8, 0.00256247/step Wall: 12334.8, 0.00256247/step, 3.76755 hours remaining, 207.679688 MB of memory in use. ENERGY: 4707000 578.9370 1790.6378 1717.6024 105.8281 -211943.5722 18274.1054 0.0000 0.0000 34390.1914 -155086.2701 298.2496 -189476.4615 -154998.6759 299.6914 37.8497 66.0547 563675.6247 -3.5629 -3.5087 PRESSURE: 4708000 -116.626 145.088 72.093 145.088 -48.956 6.65668 72.094 6.65591 4.83452 GPRESSURE: 4708000 -56.6396 134.455 60.5992 47.7295 5.69557 8.74242 97.8459 3.94229 0.156091 PRESSAVG: 4708000 15.6761 -14.1449 5.51492 -14.1449 0.71312 6.59469 5.51494 6.59475 -5.32096 GPRESSAVG: 4708000 15.5404 -14.4137 5.62815 -14.2399 0.8588 6.39623 5.0855 6.62306 -5.38687 TIMING: 4708000 CPU: 12337.4, 0.00257214/step Wall: 12337.4, 0.00257214/step, 3.78105 hours remaining, 207.679688 MB of memory in use. ENERGY: 4708000 613.4133 1821.3100 1709.8476 104.3331 -212259.7123 18197.3745 0.0000 0.0000 34707.7947 -155105.6391 301.0040 -189813.4338 -155018.5246 300.5511 -53.5826 -16.9293 561469.8792 3.6894 3.6708 LDB: ============= START OF LOAD BALANCING ============== 12341.3 LDB: ============== END OF LOAD BALANCING =============== 12341.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12341.3 LDB: ============= START OF LOAD BALANCING ============== 12341.6 LDB: Largest compute 5795 load 0.019540 is 16.3% of average load 0.119601 LDB: Average compute 0.001333 is 1.1% of average load 0.119601 LDB: TIME 12341.6 LOAD: AVG 0.119601 MAX 0.163944 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.051 MB LDB: TIME 12341.6 LOAD: AVG 0.119601 MAX 0.163944 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.09 MB LDB: TIME 12341.6 LOAD: AVG 0.119601 MAX 0.163944 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.09 MB LDB: ============== END OF LOAD BALANCING =============== 12341.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12341.6 PRESSURE: 4709000 -27.78 159.659 -85.98 159.658 57.3204 -120.655 -85.9814 -120.655 -19.0231 GPRESSURE: 4709000 -11.2173 116.592 -78.1702 218.047 67.9287 -38.2385 -31.549 -128.462 40.0143 PRESSAVG: 4709000 -17.127 5.66292 -33.7002 5.66292 5.19312 2.81826 -33.7003 2.81825 14.1406 GPRESSAVG: 4709000 -17.35 5.40767 -33.774 5.9609 5.37974 2.2789 -33.4808 3.10611 14.1648 TIMING: 4709000 CPU: 12340, 0.00258229/step Wall: 12340, 0.00258229/step, 3.79525 hours remaining, 207.613281 MB of memory in use. ENERGY: 4709000 654.0480 1823.7915 1709.1283 96.5595 -212241.0711 18182.4059 0.0000 0.0000 34378.7401 -155396.3979 298.1503 -189775.1380 -155299.5011 299.3975 3.5058 32.2419 561527.7587 0.7356 0.7315 PRESSURE: 4710000 -76.667 -152.944 55.2139 -152.945 105.672 142.889 55.214 142.889 -33.888 GPRESSURE: 4710000 -16.0754 -133.61 89.7925 -207.334 79.2425 121.01 17.3226 113.046 27.3438 PRESSAVG: 4710000 2.02604 -3.68172 8.56413 -3.68176 -18.0401 -23.0048 8.56411 -23.0048 25.2785 GPRESSAVG: 4710000 2.06124 -3.22539 8.54305 -3.80311 -18.3685 -23.1621 8.64074 -23.1586 25.3822 TIMING: 4710000 CPU: 12342.5, 0.00256913/step Wall: 12342.5, 0.00256913/step, 3.77519 hours remaining, 207.613281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4710000 596.9977 1829.9200 1738.6512 100.1942 -212382.2459 18341.7245 0.0000 0.0000 34299.5401 -155475.2183 297.4634 -189774.7583 -155386.6074 299.1404 -1.6277 30.1703 560985.6512 3.0881 3.0250 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4710000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4710000 WRITING COORDINATES TO RESTART FILE AT STEP 4710000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4710000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4711000 302.289 43.0477 94.8619 43.0473 -26.0069 46.2355 94.8616 46.2357 -63.93 GPRESSURE: 4711000 315.907 6.16258 123.051 180.685 0.335104 11.5912 102.235 69.8909 12.3241 PRESSAVG: 4711000 10.6204 10.3243 30.4016 10.3243 -10.4139 -14.4182 30.4017 -14.4182 -16.2218 GPRESSAVG: 4711000 10.7333 10.1723 30.3252 10.3116 -10.4689 -13.8247 30.1662 -14.0442 -16.4648 TIMING: 4711000 CPU: 12346, 0.00348909/step Wall: 12346, 0.00348909/step, 5.12605 hours remaining, 207.738281 MB of memory in use. ENERGY: 4711000 602.8927 1780.2794 1702.0684 98.2154 -212434.5008 18267.8778 0.0000 0.0000 34783.5911 -155199.5761 301.6613 -189983.1672 -155103.3412 299.4760 70.7842 109.5222 560760.0590 -5.3384 -5.4001 PRESSURE: 4712000 89.342 -93.9763 -40.5928 -93.9765 164.039 -34.1065 -40.5927 -34.1068 -222.372 GPRESSURE: 4712000 77.6746 -37.7545 -42.0884 -78.6682 261.352 52.8804 -27.7181 -85.7725 -210.524 PRESSAVG: 4712000 42.8912 21.0287 24.5353 21.0287 7.90796 0.0128945 24.5353 0.0129046 -38.7851 GPRESSAVG: 4712000 42.4169 21.3527 24.2514 21.0762 8.26902 -0.348905 24.3693 0.0269664 -38.5307 TIMING: 4712000 CPU: 12348.6, 0.0025811/step Wall: 12348.6, 0.0025811/step, 3.79135 hours remaining, 207.738281 MB of memory in use. ENERGY: 4712000 621.8196 1827.7301 1718.8441 98.6045 -212177.1933 18186.2862 0.0000 0.0000 34428.5044 -155295.4046 298.5818 -189723.9089 -155207.9744 299.4166 10.3362 42.8343 561475.5099 4.0047 4.0517 LDB: ============= START OF LOAD BALANCING ============== 12352.5 LDB: ============== END OF LOAD BALANCING =============== 12352.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12352.5 LDB: ============= START OF LOAD BALANCING ============== 12352.8 LDB: Largest compute 5795 load 0.020670 is 17.3% of average load 0.119618 LDB: Average compute 0.001338 is 1.1% of average load 0.119618 LDB: TIME 12352.8 LOAD: AVG 0.119618 MAX 0.162878 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.555 MB LDB: TIME 12352.8 LOAD: AVG 0.119618 MAX 0.162878 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.559 MB LDB: TIME 12352.8 LOAD: AVG 0.119618 MAX 0.162878 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.559 MB LDB: ============== END OF LOAD BALANCING =============== 12352.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12352.8 PRESSURE: 4713000 -5.5123 -154.545 -63.479 -154.545 -134.774 -39.5275 -63.4806 -39.5246 -73.2342 GPRESSURE: 4713000 47.2693 -27.3271 -108.545 -191.323 -61.5699 -2.43542 -55.4008 -100.062 -102.54 PRESSAVG: 4713000 -42.4363 -5.48712 0.582714 -5.48708 26.1859 -9.94406 0.582743 -9.944 21.8134 GPRESSAVG: 4713000 -42.374 -5.34096 0.648532 -5.47915 26.2059 -9.89006 0.585442 -10.1546 21.7533 TIMING: 4713000 CPU: 12351.2, 0.00258414/step Wall: 12351.2, 0.00258414/step, 3.7951 hours remaining, 208.324219 MB of memory in use. ENERGY: 4713000 603.9971 1742.5345 1694.2833 95.9375 -212078.9714 18075.2866 0.0000 0.0000 34725.3993 -155141.5330 301.1567 -189866.9323 -155050.5837 299.2969 -71.1736 -38.9468 561556.6329 1.8543 1.8617 PRESSURE: 4714000 -45.8457 -119.538 -19.1772 -119.538 286.838 -6.09343 -19.1769 -6.09258 128.139 GPRESSURE: 4714000 21.4269 -143.219 -48.5213 -204.551 249.128 -71.0473 20.1138 43.4629 202.364 PRESSAVG: 4714000 -8.91284 -36.5217 -6.46491 -36.5216 -3.45149 -20.0571 -6.46493 -20.057 5.0645 GPRESSAVG: 4714000 -8.92243 -36.7333 -6.39557 -36.5069 -3.36313 -19.701 -6.57518 -20.6144 5.01757 TIMING: 4714000 CPU: 12353.8, 0.00256746/step Wall: 12353.8, 0.00256746/step, 3.76989 hours remaining, 208.527344 MB of memory in use. ENERGY: 4714000 611.2629 1779.0605 1744.1112 104.0885 -212245.9054 18492.8178 0.0000 0.0000 34489.9788 -155024.5856 299.1150 -189514.5644 -154930.7401 300.4080 123.0437 157.6395 563212.8521 -2.4333 -2.4227 PRESSURE: 4715000 -346.017 -25.1242 145.838 -25.1244 -271.281 -26.9392 145.837 -26.9375 -322.447 GPRESSURE: 4715000 -278.305 -52.1972 85.7515 -67.5057 -268.504 -47.4753 142.601 35.6316 -300.331 PRESSAVG: 4715000 -58.0261 -24.3634 7.57036 -24.3634 33.0144 -6.86196 7.57037 -6.86197 26.1857 GPRESSAVG: 4715000 -57.8106 -24.4101 7.30324 -24.2687 33.1088 -6.52534 7.79257 -6.88539 25.9447 TIMING: 4715000 CPU: 12356.3, 0.00256363/step Wall: 12356.3, 0.00256363/step, 3.76355 hours remaining, 208.527344 MB of memory in use. ENERGY: 4715000 653.0346 1791.4805 1717.7282 106.5413 -211394.1577 17666.3218 0.0000 0.0000 34337.4294 -155121.6219 297.7920 -189459.0513 -155022.5773 300.2553 -313.2483 -282.3803 563597.3125 0.3913 0.4143 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4715000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4715000 WRITING COORDINATES TO RESTART FILE AT STEP 4715000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4715000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4716000 -95.03 -74.8016 -68.5974 -74.802 -45.6367 132.399 -68.5991 132.4 -189.218 GPRESSURE: 4716000 -101.099 -66.5434 -23.499 -21.3372 -39.4929 103.988 -113.221 187.14 -92.0754 PRESSAVG: 4716000 12.9066 21.1434 18.9599 21.1433 -3.31795 8.85825 18.9599 8.85831 -17.9008 GPRESSAVG: 4716000 12.6419 21.2341 18.7902 21.3305 -3.26977 7.96237 19.1774 8.91039 -17.511 TIMING: 4716000 CPU: 12358.9, 0.0025799/step Wall: 12358.9, 0.0025799/step, 3.78672 hours remaining, 208.527344 MB of memory in use. ENERGY: 4716000 586.0106 1783.4502 1718.4526 104.4198 -211944.1659 18094.7255 0.0000 0.0000 34353.9561 -155303.1511 297.9353 -189657.1072 -155215.3615 299.5989 -109.9616 -77.5557 562499.7473 -2.7707 -2.7129 LDB: ============= START OF LOAD BALANCING ============== 12362.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 12362.8 LDB: =============== DONE WITH MIGRATION ================ 12362.8 LDB: ============= START OF LOAD BALANCING ============== 12363.1 LDB: Largest compute 5837 load 0.018705 is 15.6% of average load 0.119662 LDB: Average compute 0.001327 is 1.1% of average load 0.119662 LDB: TIME 12363.1 LOAD: AVG 0.119662 MAX 0.161067 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.176 MB LDB: TIME 12363.1 LOAD: AVG 0.119662 MAX 0.161067 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.379 MB LDB: TIME 12363.1 LOAD: AVG 0.119662 MAX 0.161067 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.379 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12363.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12363.1 PRESSURE: 4717000 -87.2575 -73.6299 11.5635 -73.6305 -406.535 -25.8731 11.5626 -25.8725 16.5464 GPRESSURE: 4717000 -17.6937 -112.199 -24.1208 -176.678 -406.794 -51.0342 -28.7056 37.4868 43.4889 PRESSAVG: 4717000 15.6971 -12.2835 -23.1434 -12.2836 -12.323 -10.0951 -23.1434 -10.0951 8.53869 GPRESSAVG: 4717000 16.0328 -12.6148 -23.0396 -12.5581 -12.714 -9.58455 -23.5729 -9.4904 8.52923 TIMING: 4717000 CPU: 12361.5, 0.0025798/step Wall: 12361.5, 0.0025798/step, 3.78585 hours remaining, 208.582031 MB of memory in use. ENERGY: 4717000 623.1219 1756.9055 1729.8067 100.2999 -212370.2852 18221.7082 0.0000 0.0000 34357.2852 -155581.1577 297.9642 -189938.4429 -155494.0814 298.9307 -159.0819 -126.9995 560853.5660 3.9709 3.9493 PRESSURE: 4718000 -166.746 123.219 -8.29742 123.219 177.556 -206.8 -8.29766 -206.799 6.97065 GPRESSURE: 4718000 -129.539 159.138 22.8596 120.237 225.491 -188.732 15.6207 -144.294 19.253 PRESSAVG: 4718000 -29.4704 -7.59548 -1.49524 -7.59546 -6.81893 12.0195 -1.4953 12.0195 27.314 GPRESSAVG: 4718000 -29.7872 -7.43485 -1.09174 -7.32514 -6.59681 11.6988 -1.743 11.3985 27.4655 TIMING: 4718000 CPU: 12364.1, 0.00256591/step Wall: 12364.1, 0.00256591/step, 3.76476 hours remaining, 208.703125 MB of memory in use. ENERGY: 4718000 622.1441 1798.4535 1694.1909 93.3873 -212333.3858 18304.4412 0.0000 0.0000 34651.0289 -155169.7399 300.5117 -189820.7688 -155077.2443 299.5240 5.9270 38.4018 562071.6452 -2.9918 -2.9728 PRESSURE: 4719000 -71.4473 -3.10004 -9.20472 -3.10007 -334.334 8.59698 -9.20481 8.59822 -222.252 GPRESSURE: 4719000 -35.899 -3.54436 -156.955 14.0079 -241.765 -45.501 78.8848 42.4904 -249.23 PRESSAVG: 4719000 42.0082 -5.91928 -42.2368 -5.91927 -11.8419 8.9964 -42.2368 8.9964 -17.7704 GPRESSAVG: 4719000 42.2381 -6.03745 -42.6191 -5.93012 -11.634 9.05454 -41.9135 9.36978 -18.0279 TIMING: 4719000 CPU: 12366.6, 0.00256651/step Wall: 12366.6, 0.00256651/step, 3.76493 hours remaining, 208.722656 MB of memory in use. ENERGY: 4719000 619.8841 1785.6473 1723.3350 98.0382 -211469.1407 17679.8178 0.0000 0.0000 34887.9582 -154674.4601 302.5665 -189562.4183 -154588.4443 300.5878 -209.3444 -175.6312 562063.6851 4.1320 4.1921 PRESSURE: 4720000 61.9482 150.919 -54.7749 150.921 70.5174 24.7848 -54.7742 24.7856 137.489 GPRESSURE: 4720000 135.333 150.869 -94.2831 105.592 110.213 12.7436 64.0117 -28.0994 115.483 PRESSAVG: 4720000 28.9278 -31.7571 -18.077 -31.757 -1.91296 -0.548081 -18.077 -0.548132 -22.5439 GPRESSAVG: 4720000 28.7403 -31.501 -18.3607 -31.9158 -1.94762 -0.589137 -18.0937 -0.66669 -22.3237 TIMING: 4720000 CPU: 12369.2, 0.0025605/step Wall: 12369.2, 0.0025605/step, 3.75539 hours remaining, 208.722656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4720000 597.4466 1771.5177 1715.9861 113.3124 -212317.2287 18367.7189 0.0000 0.0000 34883.4100 -154867.8371 302.5270 -189751.2470 -154776.3718 300.7077 89.9849 120.3431 560336.1856 1.4903 1.4897 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4720000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4720000 WRITING COORDINATES TO RESTART FILE AT STEP 4720000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4720000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 12373.2 LDB: ============== END OF LOAD BALANCING =============== 12373.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12373.2 LDB: ============= START OF LOAD BALANCING ============== 12373.4 LDB: Largest compute 5837 load 0.020156 is 16.9% of average load 0.119595 LDB: Average compute 0.001332 is 1.1% of average load 0.119595 LDB: TIME 12373.5 LOAD: AVG 0.119595 MAX 0.159843 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.66 MB LDB: TIME 12373.5 LOAD: AVG 0.119595 MAX 0.159843 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.66 MB LDB: TIME 12373.5 LOAD: AVG 0.119595 MAX 0.159843 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.66 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12373.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12373.5 PRESSURE: 4721000 -143.722 -108.334 -18.3927 -108.333 23.9912 17.9025 -18.3931 17.902 380.152 GPRESSURE: 4721000 -51.0912 -105.615 40.6222 -38.5214 6.16796 -37.3588 -73.9713 62.313 382.358 PRESSAVG: 4721000 -4.07285 -2.52847 22.8664 -2.52846 8.74923 23.5189 22.8664 23.5189 -15.1024 GPRESSAVG: 4721000 -3.94563 -2.60966 23.1833 -2.29327 8.7039 23.2677 22.3711 23.8044 -15.0977 TIMING: 4721000 CPU: 12371.8, 0.00265698/step Wall: 12371.8, 0.00265698/step, 3.89616 hours remaining, 207.812500 MB of memory in use. ENERGY: 4721000 590.7518 1750.9790 1722.4950 114.2997 -212044.7759 18332.7370 0.0000 0.0000 34543.6523 -154989.8610 299.5805 -189533.5134 -154892.1877 300.3014 86.8069 112.4781 560748.8268 -3.4754 -3.4465 PRESSURE: 4722000 208.98 99.1381 -124.925 99.1388 -211.367 170.122 -124.924 170.124 -224.195 GPRESSURE: 4722000 253.184 63.6528 -71.3314 46.2672 -204.015 249.092 -192.391 59.2521 -178.599 PRESSAVG: 4722000 8.09197 5.48413 -12.2078 5.48415 0.651926 16.285 -12.2078 16.285 2.69305 GPRESSAVG: 4722000 7.85337 5.50685 -12.5598 4.9797 0.778019 16.6524 -11.5863 15.8839 2.98518 TIMING: 4722000 CPU: 12374.4, 0.00255896/step Wall: 12374.4, 0.00255896/step, 3.75173 hours remaining, 207.812500 MB of memory in use. ENERGY: 4722000 582.0323 1765.5054 1708.4283 102.0601 -211885.9701 18029.1242 0.0000 0.0000 34690.2358 -155008.5841 300.8517 -189698.8199 -154916.3214 300.2765 -75.5273 -43.1432 562592.8053 3.8123 3.8722 PRESSURE: 4723000 20.2409 5.99977 -13.2611 5.9989 -201.863 71.1474 -13.2617 71.1471 -30.3223 GPRESSURE: 4723000 28.3659 -9.63535 12.7906 -7.0702 -141.866 71.1577 -43.5181 22.2329 3.40539 PRESSAVG: 4723000 -30.7742 12.1048 1.89541 12.1048 30.7392 -23.1918 1.89537 -23.1918 9.68796 GPRESSAVG: 4723000 -30.7383 12.1526 2.39079 12.3188 30.3547 -23.3701 1.49694 -23.0324 9.7717 TIMING: 4723000 CPU: 12377, 0.00256002/step Wall: 12377, 0.00256002/step, 3.75257 hours remaining, 207.812500 MB of memory in use. ENERGY: 4723000 596.1330 1800.5630 1709.1058 100.1324 -212342.3485 18108.9932 0.0000 0.0000 34750.6363 -155276.7848 301.3755 -190027.4211 -155180.2344 299.4554 -70.6481 -36.6984 561768.0689 3.2177 3.1294 PRESSURE: 4724000 -22.1378 90.8532 -12.9295 90.8537 -74.7979 -50.502 -12.9301 -50.5023 -263.902 GPRESSURE: 4724000 0.281148 165.683 -40.0325 80.1569 -67.7619 -39.0056 19.1581 8.97652 -196.492 PRESSAVG: 4724000 37.6412 1.77578 -10.8779 1.77573 -8.88152 -10.0246 -10.8779 -10.0246 -11.4354 GPRESSAVG: 4724000 37.9603 1.67227 -11.1925 1.54954 -9.19501 -9.62541 -10.4612 -10.0898 -11.5603 TIMING: 4724000 CPU: 12379.5, 0.00256391/step Wall: 12379.5, 0.00256391/step, 3.75756 hours remaining, 207.812500 MB of memory in use. ENERGY: 4724000 599.9862 1748.2561 1723.0870 120.6291 -212176.2746 18084.2515 0.0000 0.0000 34496.5770 -155403.4876 299.1722 -189900.0647 -155309.6080 299.5788 -120.2794 -87.9910 561495.4978 5.7748 5.7350 LDB: ============= START OF LOAD BALANCING ============== 12383.4 LDB: ============== END OF LOAD BALANCING =============== 12383.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12383.4 LDB: ============= START OF LOAD BALANCING ============== 12383.7 LDB: Largest compute 5837 load 0.019829 is 16.6% of average load 0.119669 LDB: Average compute 0.001328 is 1.1% of average load 0.119669 LDB: TIME 12383.7 LOAD: AVG 0.119669 MAX 0.162892 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.582 MB LDB: TIME 12383.7 LOAD: AVG 0.119669 MAX 0.162892 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.785 MB LDB: TIME 12383.7 LOAD: AVG 0.119669 MAX 0.162892 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.785 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12383.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12383.7 PRESSURE: 4725000 -167.075 52.2012 -46.9022 52.202 -17.7799 11.7222 -46.9024 11.7202 -95.5139 GPRESSURE: 4725000 -157.718 91.4024 -145.363 50.9253 12.569 -13.3852 -43.4116 164.067 -44.4021 PRESSAVG: 4725000 5.55245 -0.619363 12.0366 -0.619356 -13.2606 -31.8785 12.0365 -31.8785 -4.83052 GPRESSAVG: 4725000 5.30467 -0.661171 11.5944 -0.289168 -13.1394 -31.9767 12.2041 -31.67 -4.46672 TIMING: 4725000 CPU: 12382.1, 0.00258392/step Wall: 12382.1, 0.00258392/step, 3.78616 hours remaining, 208.125000 MB of memory in use. ENERGY: 4725000 628.2764 1746.3108 1728.4265 98.6072 -212288.0723 18272.2071 0.0000 0.0000 34442.5350 -155371.7093 298.7035 -189814.2443 -155282.8880 299.2210 -93.4564 -63.1837 561742.9205 -4.1795 -4.1005 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4725000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4725000 WRITING COORDINATES TO RESTART FILE AT STEP 4725000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4725000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4726000 93.2242 -11.9733 69.5428 -11.9723 -124.059 87.6137 69.544 87.6143 -53.7964 GPRESSURE: 4726000 104.688 9.94296 55.113 10.333 -72.9153 133.068 92.2846 45.6534 -6.09872 PRESSAVG: 4726000 -23.5012 -6.03585 13.8308 -6.0359 36.2194 5.50622 13.8308 5.50617 -2.99992 GPRESSAVG: 4726000 -23.5757 -6.04747 14.1237 -6.11565 36.2142 5.10238 13.4445 4.95665 -3.14712 TIMING: 4726000 CPU: 12386, 0.00389455/step Wall: 12386, 0.00389455/step, 5.70552 hours remaining, 208.363281 MB of memory in use. ENERGY: 4726000 598.6524 1770.3614 1716.8332 106.2204 -212371.3209 18145.6135 0.0000 0.0000 34492.3131 -155541.3269 299.1352 -190033.6401 -155445.2844 299.2142 -28.2103 8.5579 562173.3657 3.2394 3.1638 PRESSURE: 4727000 -5.80934 -59.4802 35.7904 -59.4793 74.6923 140.515 35.7893 140.514 8.05808 GPRESSURE: 4727000 89.8416 -60.4097 94.9195 -7.12039 38.9571 42.6182 54.8979 171.664 58.9102 PRESSAVG: 4727000 43.6795 -8.63984 19.3439 -8.63984 1.9137 -1.50407 19.3439 -1.50404 -45.6638 GPRESSAVG: 4727000 43.4317 -8.28936 19.4206 -8.98159 1.86286 -0.77617 19.5279 -1.4097 -45.3981 TIMING: 4727000 CPU: 12388.6, 0.00256579/step Wall: 12388.6, 0.00256579/step, 3.75817 hours remaining, 208.363281 MB of memory in use. ENERGY: 4727000 611.8130 1805.5399 1716.3617 100.9199 -212710.7030 18475.3725 0.0000 0.0000 34589.8738 -155410.8223 299.9813 -190000.6961 -155318.9398 298.5487 25.6470 62.5696 561487.6027 -0.0235 -0.0345 PRESSURE: 4728000 95.0023 116.631 -27.6285 116.631 -64.9438 -90.6031 -27.6284 -90.6016 -26.4122 GPRESSURE: 4728000 124.159 94.3287 -30.0675 103.1 -32.2317 -134.706 56.419 -61.6572 16.7515 PRESSAVG: 4728000 43.6425 -13.8186 7.74193 -13.8186 6.7782 -14.9773 7.74194 -14.9773 -27.1276 GPRESSAVG: 4728000 43.7561 -14.0776 7.58351 -13.712 6.94861 -15.3993 8.00666 -14.9009 -27.5483 TIMING: 4728000 CPU: 12391.1, 0.00257144/step Wall: 12391.1, 0.00257144/step, 3.76572 hours remaining, 208.363281 MB of memory in use. ENERGY: 4728000 649.2155 1735.4492 1715.6380 104.5163 -212677.0323 18412.7985 0.0000 0.0000 34714.5877 -155344.8272 301.0629 -190059.4148 -155248.3377 299.5516 1.2155 36.2263 561449.3175 7.7644 7.7188 LDB: ============= START OF LOAD BALANCING ============== 12395.1 LDB: ============== END OF LOAD BALANCING =============== 12395.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12395.1 LDB: ============= START OF LOAD BALANCING ============== 12395.3 LDB: Largest compute 5837 load 0.019308 is 16.1% of average load 0.119588 LDB: Average compute 0.001335 is 1.1% of average load 0.119588 LDB: TIME 12395.3 LOAD: AVG 0.119588 MAX 0.164577 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.703 MB LDB: TIME 12395.3 LOAD: AVG 0.119588 MAX 0.164577 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.906 MB LDB: TIME 12395.3 LOAD: AVG 0.119588 MAX 0.164577 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.906 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12395.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12395.3 PRESSURE: 4729000 -38.7777 -17.1021 -52.6295 -17.1024 -364.909 23.8896 -52.6297 23.8877 -259.155 GPRESSURE: 4729000 -70.8006 -1.03974 -111.458 -49.0738 -336.397 -23.6352 41.9208 32.4966 -152.095 PRESSAVG: 4729000 -8.6465 3.50257 -2.36545 3.5026 16.6236 3.56161 -2.36547 3.56165 5.93902 GPRESSAVG: 4729000 -8.7648 3.00962 -2.56423 3.81138 16.5492 3.47865 -2.42469 3.9459 6.31787 TIMING: 4729000 CPU: 12393.7, 0.00258456/step Wall: 12393.7, 0.00258456/step, 3.78423 hours remaining, 209.535156 MB of memory in use. ENERGY: 4729000 602.2546 1752.4002 1713.8641 93.9969 -211644.4213 17822.2975 0.0000 0.0000 34329.4210 -155330.1870 297.7225 -189659.6080 -155233.3738 299.1826 -220.9471 -186.4307 564508.7830 4.6387 4.7007 PRESSURE: 4730000 111.105 -59.4392 49.6927 -59.4387 108.446 38.7794 49.6915 38.7779 48.7641 GPRESSURE: 4730000 103.797 -41.065 88.0541 -89.7312 187.669 -38.8457 52.9142 54.8514 74.8483 PRESSAVG: 4730000 -4.01262 7.2408 19.2277 7.24081 12.6902 -24.3835 19.2278 -24.3836 -3.90324 GPRESSAVG: 4730000 -3.67589 7.28393 19.7524 7.44681 12.7934 -24.4996 18.6708 -24.538 -4.36508 TIMING: 4730000 CPU: 12396.3, 0.00257523/step Wall: 12396.3, 0.00257523/step, 3.76985 hours remaining, 209.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4730000 611.6311 1755.2203 1733.3741 113.2670 -212302.8934 18356.8728 0.0000 0.0000 34514.1188 -155218.4094 299.3243 -189732.5282 -155126.5917 299.8370 89.4385 122.1049 561642.1116 1.5914 1.5842 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4730000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4730000 WRITING COORDINATES TO RESTART FILE AT STEP 4730000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4730000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4731000 264.778 87.6219 -166.04 87.6228 103.106 59.5614 -166.041 59.5607 170.825 GPRESSURE: 4731000 280.564 130.034 -101.756 92.9575 74.548 90.8562 -157.26 120.615 276.019 PRESSAVG: 4731000 -25.7991 8.42556 31.5927 8.42558 29.4263 6.18544 31.5928 6.18542 2.62834 GPRESSAVG: 4731000 -25.7962 8.46768 31.6238 8.1813 29.496 6.45838 31.7449 5.95408 2.49023 TIMING: 4731000 CPU: 12398.9, 0.00258116/step Wall: 12398.9, 0.00258116/step, 3.77781 hours remaining, 209.554688 MB of memory in use. ENERGY: 4731000 607.5849 1904.1428 1722.7097 108.2446 -212292.7458 18415.3944 0.0000 0.0000 34370.2713 -155164.3983 298.0768 -189534.6695 -155073.4068 299.9325 179.5696 210.3770 558662.6413 2.0852 2.0634 PRESSURE: 4732000 -113.566 59.0748 -186.39 59.0753 -123.626 -37.9688 -186.39 -37.9691 -285.028 GPRESSURE: 4732000 -101.767 71.7897 -177.792 51.5322 -75.8773 -56.1916 -222.168 -32.9861 -242.071 PRESSAVG: 4732000 -30.9774 -8.65032 -6.73905 -8.65029 4.38794 3.92876 -6.73904 3.92876 21.7854 GPRESSAVG: 4732000 -31.2214 -8.74031 -7.18583 -8.56294 4.45182 3.89195 -6.68016 3.72681 22.1887 TIMING: 4732000 CPU: 12401.4, 0.0025655/step Wall: 12401.4, 0.0025655/step, 3.75419 hours remaining, 209.554688 MB of memory in use. ENERGY: 4732000 613.1557 1805.8859 1732.5100 101.6382 -211780.1263 17923.0353 0.0000 0.0000 34355.5899 -155248.3112 297.9495 -189603.9011 -155153.8781 299.9887 -174.0732 -139.9050 562072.7507 -1.6014 -1.5270 LDB: ============= START OF LOAD BALANCING ============== 12405.4 LDB: ============== END OF LOAD BALANCING =============== 12405.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12405.4 LDB: ============= START OF LOAD BALANCING ============== 12405.6 LDB: Largest compute 5837 load 0.020529 is 17.2% of average load 0.119587 LDB: Average compute 0.001337 is 1.1% of average load 0.119587 LDB: TIME 12405.6 LOAD: AVG 0.119587 MAX 0.163943 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.707 MB LDB: TIME 12405.6 LOAD: AVG 0.119587 MAX 0.163943 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.91 MB LDB: TIME 12405.6 LOAD: AVG 0.119587 MAX 0.163943 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.91 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12405.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12405.6 PRESSURE: 4733000 -52.9403 -48.4631 88.4309 -48.4642 -19.1731 -144.716 88.431 -144.716 54.9438 GPRESSURE: 4733000 -56.07 -83.8299 15.7732 -49.957 40.5366 -128.454 65.4595 7.57675 99.4992 PRESSAVG: 4733000 -21.262 3.74531 14.6811 3.7453 -5.80605 -16.7388 14.6811 -16.7388 36.2743 GPRESSAVG: 4733000 -21.0549 3.91651 14.8158 3.12482 -5.71548 -16.6504 14.1446 -16.3383 35.9221 TIMING: 4733000 CPU: 12404, 0.00258228/step Wall: 12404, 0.00258228/step, 3.77802 hours remaining, 209.867188 MB of memory in use. ENERGY: 4733000 575.0769 1765.0514 1748.8923 101.3916 -212436.0308 18330.3924 0.0000 0.0000 34573.6416 -155341.5848 299.8405 -189915.2264 -155252.4435 299.0596 -5.7232 27.9886 562322.1631 3.0688 3.0506 PRESSURE: 4734000 -75.4771 -54.1885 46.8077 -54.1885 8.68068 4.18163 46.8071 4.17928 -163.932 GPRESSURE: 4734000 -50.316 -31.2267 31.0935 -23.6301 32.3395 -37.3956 63.2499 22.8947 -126.132 PRESSAVG: 4734000 7.51003 -16.4595 18.0487 -16.4594 17.4628 -17.9102 18.0486 -17.9102 -26.8926 GPRESSAVG: 4734000 7.37172 -16.4425 18.1765 -16.3289 17.5317 -17.8745 18.458 -18.1027 -26.9956 TIMING: 4734000 CPU: 12406.6, 0.00257171/step Wall: 12406.6, 0.00257172/step, 3.76185 hours remaining, 210.070312 MB of memory in use. ENERGY: 4734000 589.3975 1790.8370 1716.4317 95.8808 -211803.5154 18084.1171 0.0000 0.0000 34566.6836 -154960.1677 299.7802 -189526.8513 -154871.7162 299.4659 -76.9096 -48.0361 563348.2461 -0.6399 -0.6974 PRESSURE: 4735000 -104.725 133.131 2.06089 133.13 -126.877 -44.6354 2.06123 -44.6343 -194.561 GPRESSURE: 4735000 -71.4826 165.01 -42.6021 59.0838 -91.5437 -24.4947 49.8995 -102.24 -154.993 PRESSAVG: 4735000 13.767 1.13947 19.9319 1.13951 41.4901 -1.37695 19.9319 -1.37693 -28.2415 GPRESSAVG: 4735000 13.6069 1.36251 19.7139 1.47146 41.3562 -1.21672 20.5637 -1.68586 -28.241 TIMING: 4735000 CPU: 12409.2, 0.00257113/step Wall: 12409.2, 0.00257113/step, 3.76028 hours remaining, 210.070312 MB of memory in use. ENERGY: 4735000 612.1719 1798.3204 1720.5640 104.0557 -212550.5330 18300.2754 0.0000 0.0000 34420.4381 -155594.7075 298.5119 -190015.1456 -155504.1822 299.7879 -142.0545 -106.0066 562662.7268 9.0052 8.9073 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4735000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4735000 WRITING COORDINATES TO RESTART FILE AT STEP 4735000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4735000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4736000 -359.716 27.3202 39.1793 27.3207 -101.934 -75.3977 39.1809 -75.3968 -77.2155 GPRESSURE: 4736000 -301.166 107.24 5.81429 -45.0337 -60.5833 -172.117 33.8412 -0.753401 -74.3869 PRESSAVG: 4736000 -21.551 -8.29523 -11.7534 -8.29524 41.5766 1.72997 -11.7535 1.72994 -4.56899 GPRESSAVG: 4736000 -21.3507 -8.25351 -11.6894 -8.48532 41.7619 1.35622 -12.0577 1.82729 -4.76991 TIMING: 4736000 CPU: 12412, 0.00281486/step Wall: 12412, 0.00281486/step, 4.11595 hours remaining, 210.070312 MB of memory in use. ENERGY: 4736000 606.9639 1819.0606 1731.3864 107.0724 -212241.9651 17957.5576 0.0000 0.0000 34395.9637 -155623.9606 298.2996 -190019.9242 -155529.7663 298.8535 -179.6219 -145.3787 561917.4041 5.1522 5.2138 LDB: ============= START OF LOAD BALANCING ============== 12415.9 LDB: ============== END OF LOAD BALANCING =============== 12415.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12415.9 LDB: ============= START OF LOAD BALANCING ============== 12416.2 LDB: Largest compute 5795 load 0.018262 is 15.3% of average load 0.119596 LDB: Average compute 0.001333 is 1.1% of average load 0.119596 LDB: TIME 12416.2 LOAD: AVG 0.119596 MAX 0.164091 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.152 MB LDB: TIME 12416.2 LOAD: AVG 0.119596 MAX 0.164091 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.301 MB LDB: TIME 12416.2 LOAD: AVG 0.119596 MAX 0.164091 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.301 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12416.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12416.2 PRESSURE: 4737000 -93.95 5.3575 -41.5026 5.35774 -75.2326 44.3574 -41.5029 44.3573 -101.435 GPRESSURE: 4737000 -58.247 -101.813 -77.4147 5.62214 -93.0885 11.8988 7.95752 40.6579 -40.6492 PRESSAVG: 4737000 -7.22193 -4.77173 18.8471 -4.77175 12.029 -12.0809 18.8471 -12.0809 10.4402 GPRESSAVG: 4737000 -7.01095 -5.14838 18.2607 -4.74306 11.8105 -11.7401 19.2025 -12.4278 10.7149 TIMING: 4737000 CPU: 12414.6, 0.00258918/step Wall: 12414.6, 0.00258918/step, 3.78524 hours remaining, 207.503906 MB of memory in use. ENERGY: 4737000 617.3961 1740.4982 1712.7811 102.4629 -212606.7191 18303.4840 0.0000 0.0000 34522.8315 -155607.2653 299.3999 -190130.0968 -155512.7792 298.6420 -90.2058 -63.9949 562401.1574 5.0824 5.1715 PRESSURE: 4738000 -95.854 46.8155 -29.7383 46.814 154.724 -34.5611 -29.7363 -34.5616 -115.563 GPRESSURE: 4738000 -86.4407 0.29682 35.4108 14.3334 216.369 45.2269 5.73313 -82.6266 -83.5943 PRESSAVG: 4738000 17.5146 32.1684 -5.37983 32.1684 5.1168 -15.3023 -5.37983 -15.3023 -16.5917 GPRESSAVG: 4738000 17.3752 31.8369 -5.04857 32.3509 5.07253 -15.7852 -5.60651 -14.5464 -16.5589 TIMING: 4738000 CPU: 12417.1, 0.00256248/step Wall: 12417.1, 0.00256248/step, 3.74549 hours remaining, 207.503906 MB of memory in use. ENERGY: 4738000 588.6807 1746.0484 1746.8790 101.7931 -212887.4155 18285.2672 0.0000 0.0000 34374.0920 -156044.6551 298.1100 -190418.7470 -155953.9329 297.3839 -18.8977 15.4446 560054.2228 2.0133 1.9630 PRESSURE: 4739000 57.462 3.49505 -168.825 3.49504 -415.524 22.775 -168.824 22.7732 171.691 GPRESSURE: 4739000 63.421 -24.9677 -168.016 61.4392 -309.983 49.4135 -205.161 -32.0992 155.219 PRESSAVG: 4739000 -14.4787 19.617 -14.2005 19.617 23.4607 -24.8435 -14.2005 -24.8434 -3.70659 GPRESSAVG: 4739000 -14.8172 19.7751 -14.0773 19.6582 23.606 -24.5011 -14.3074 -25.0422 -3.68951 TIMING: 4739000 CPU: 12419.7, 0.00256633/step Wall: 12419.7, 0.00256633/step, 3.75041 hours remaining, 207.503906 MB of memory in use. ENERGY: 4739000 588.1475 1746.0934 1719.7803 90.9003 -212500.2020 18206.3292 0.0000 0.0000 34269.8613 -155879.0900 297.2060 -190148.9513 -155782.8585 298.1224 -62.1235 -30.4478 560871.0670 1.7585 1.6997 PRESSURE: 4740000 143.948 -91.7372 63.7882 -91.738 -139.966 -109.25 63.7861 -109.25 -313.844 GPRESSURE: 4740000 182.559 -112.566 145.628 -128.37 -98.241 -215.94 78.7191 -79.644 -303.751 PRESSAVG: 4740000 -6.8255 33.5977 5.59342 33.5977 -14.7309 -13.0857 5.59342 -13.0857 27.2529 GPRESSAVG: 4740000 -6.40492 33.8323 5.56564 33.4771 -15.0873 -12.9627 6.29576 -12.9594 26.9962 TIMING: 4740000 CPU: 12422.3, 0.00256365/step Wall: 12422.3, 0.00256365/step, 3.74577 hours remaining, 207.503906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4740000 581.8152 1728.9916 1719.1295 96.4649 -212313.9704 18244.7945 0.0000 0.0000 34417.3433 -155525.4315 298.4850 -189942.7748 -155435.3989 298.5414 -103.2875 -73.1444 561963.3383 1.8988 1.8347 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4740000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4740000 WRITING COORDINATES TO RESTART FILE AT STEP 4740000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4740000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 12426.7 LDB: ============== END OF LOAD BALANCING =============== 12426.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12426.7 LDB: ============= START OF LOAD BALANCING ============== 12427 LDB: Largest compute 5795 load 0.019668 is 16.4% of average load 0.119671 LDB: Average compute 0.001335 is 1.1% of average load 0.119671 LDB: TIME 12427 LOAD: AVG 0.119671 MAX 0.162277 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.066 MB LDB: TIME 12427 LOAD: AVG 0.119671 MAX 0.162277 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.07 MB LDB: TIME 12427 LOAD: AVG 0.119671 MAX 0.162277 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.07 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12427 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12427 PRESSURE: 4741000 -354.396 -4.48788 34.1526 -4.48832 13.8257 -20.4826 34.1519 -20.483 -101.444 GPRESSURE: 4741000 -282.289 -26.7438 -0.364651 12.8028 63.429 -11.2209 94.2752 -59.2791 -113.36 PRESSAVG: 4741000 9.18612 -26.0593 18.9543 -26.0593 8.11148 26.0669 18.9543 26.0669 -14.0677 GPRESSAVG: 4741000 8.94642 -25.8956 19.5622 -26.2348 8.41697 26.3123 18.1519 26.1848 -14.1108 TIMING: 4741000 CPU: 12425.4, 0.00313384/step Wall: 12425.4, 0.00313384/step, 4.57802 hours remaining, 208.054688 MB of memory in use. ENERGY: 4741000 582.3318 1769.3884 1730.5896 101.0668 -212082.5949 17973.2671 0.0000 0.0000 34500.7381 -155425.2132 299.2083 -189925.9513 -155330.6778 298.7189 -147.3381 -110.7400 562980.4674 1.0766 1.0842 PRESSURE: 4742000 -464.235 -30.8599 93.4106 -30.8599 -463.475 15.4905 93.4099 15.4911 -108.97 GPRESSURE: 4742000 -479.548 -42.3386 143.491 -98.8624 -402.263 -25.6586 58.8446 -50.1105 -52.6086 PRESSAVG: 4742000 -9.44611 -0.690155 -3.1188 -0.690155 7.34501 11.793 -3.11878 11.793 -0.744042 GPRESSAVG: 4742000 -9.39939 -0.748944 -3.65272 -0.515156 7.20302 11.2447 -2.64679 11.3714 -0.604424 TIMING: 4742000 CPU: 12428, 0.00256006/step Wall: 12428, 0.00256006/step, 3.73911 hours remaining, 208.054688 MB of memory in use. ENERGY: 4742000 620.5955 1848.5004 1711.3245 103.4299 -211774.2820 17755.7616 0.0000 0.0000 34267.2837 -155467.3865 297.1837 -189734.6701 -155375.5977 299.3476 -345.5599 -311.4734 562908.8929 -0.9484 -0.9336 PRESSURE: 4743000 -283.576 -90.8197 -121.309 -90.8199 -204.757 56.9673 -121.309 56.9673 -68.8862 GPRESSURE: 4743000 -280.552 -64.5592 -144.801 -75.4452 -126.949 42.6297 -75.4809 102.065 -43.5808 PRESSAVG: 4743000 -20.5349 -42.8113 30.4857 -42.8113 42.8515 6.09898 30.4857 6.09899 -24.4537 GPRESSAVG: 4743000 -20.3601 -42.7079 30.4425 -42.807 42.899 6.34568 30.2864 6.53241 -24.4994 TIMING: 4743000 CPU: 12430.5, 0.00257047/step Wall: 12430.5, 0.00257047/step, 3.75359 hours remaining, 208.054688 MB of memory in use. ENERGY: 4743000 642.8815 1775.5524 1709.1286 107.2978 -212120.1343 18038.8485 0.0000 0.0000 34403.9765 -155442.4491 298.3691 -189846.4256 -155349.2076 298.2375 -185.7397 -150.3606 561063.3343 -0.7123 -0.6535 PRESSURE: 4744000 -62.5119 -31.8401 -43.591 -31.842 -255.544 178.267 -43.589 178.269 -92.7225 GPRESSURE: 4744000 -52.7031 17.4016 13.8345 -83.4151 -192.381 169.913 -55.4476 184.567 -64.6663 PRESSAVG: 4744000 3.06792 -34.992 -2.98113 -34.992 -31.1 11.7294 -2.98115 11.7293 18.6642 GPRESSAVG: 4744000 2.89114 -35.1153 -2.95129 -35.3428 -30.7889 11.9361 -2.78384 11.5072 18.5343 TIMING: 4744000 CPU: 12433.1, 0.00256885/step Wall: 12433.1, 0.00256885/step, 3.75052 hours remaining, 208.054688 MB of memory in use. ENERGY: 4744000 605.7722 1861.7768 1705.3124 96.8300 -212218.4907 18082.9675 0.0000 0.0000 34246.6721 -155619.1596 297.0049 -189865.8318 -155529.3283 299.0831 -136.9261 -103.2501 561677.5952 -3.1226 -3.1212 LDB: ============= START OF LOAD BALANCING ============== 12437 LDB: ============== END OF LOAD BALANCING =============== 12437 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12437 LDB: ============= START OF LOAD BALANCING ============== 12437.3 LDB: Largest compute 5838 load 0.019627 is 16.4% of average load 0.119600 LDB: Average compute 0.001332 is 1.1% of average load 0.119600 LDB: TIME 12437.3 LOAD: AVG 0.1196 MAX 0.164739 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.465 MB LDB: TIME 12437.3 LOAD: AVG 0.1196 MAX 0.164739 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.465 MB LDB: TIME 12437.3 LOAD: AVG 0.1196 MAX 0.164739 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.465 MB LDB: ============== END OF LOAD BALANCING =============== 12437.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12437.3 PRESSURE: 4745000 -46.2975 -14.1171 -28.0838 -14.1162 237.125 92.1401 -28.0848 92.141 250.548 GPRESSURE: 4745000 -43.3762 79.6839 -87.8729 -74.2904 345.039 106.978 51.9967 76.8343 238.752 PRESSAVG: 4745000 -53.654 -34.1585 9.71838 -34.1585 33.1198 -25.6307 9.71833 -25.6307 32.0313 GPRESSAVG: 4745000 -53.5067 -34.0859 9.469 -34.1755 33.1104 -25.6448 9.51328 -25.2953 31.9575 TIMING: 4745000 CPU: 12435.7, 0.00258158/step Wall: 12435.7, 0.00258158/step, 3.76838 hours remaining, 208.687500 MB of memory in use. ENERGY: 4745000 613.6241 1756.9605 1719.9647 88.6772 -213240.3174 18708.4380 0.0000 0.0000 34376.4158 -155976.2371 298.1301 -190352.6529 -155884.2906 297.9956 147.1251 180.1382 561390.0019 3.8324 3.8538 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4745000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4745000 WRITING COORDINATES TO RESTART FILE AT STEP 4745000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4745000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4746000 88.9301 47.9125 -24.5201 47.9127 -143.803 -132.716 -24.5205 -132.718 118.724 GPRESSURE: 4746000 87.5085 75.0479 -113.146 25.6484 -95.7193 -150.586 -93.8038 -173.721 160.069 PRESSAVG: 4746000 8.09885 22.3328 -13.7087 22.3328 -0.964607 -16.3226 -13.7086 -16.3226 13.0974 GPRESSAVG: 4746000 7.98073 22.174 -13.8455 22.736 -0.859965 -16.7384 -13.72 -16.2365 13.0565 TIMING: 4746000 CPU: 12438.4, 0.00274894/step Wall: 12438.4, 0.00274894/step, 4.01193 hours remaining, 208.757812 MB of memory in use. ENERGY: 4746000 606.4167 1764.8779 1718.3784 99.0402 -212652.3195 18377.7658 0.0000 0.0000 34535.5092 -155550.3313 299.5098 -190085.8405 -155462.5747 298.2807 21.2836 50.6195 561341.4431 6.7439 6.7258 PRESSURE: 4747000 137.51 -60.2977 -48.3678 -60.2979 63.5275 95.9783 -48.3682 95.9794 145.575 GPRESSURE: 4747000 181.813 -90.4728 4.16547 -13.3389 85.0032 102.304 -129.185 31.0697 181.709 PRESSAVG: 4747000 -17.6777 14.8897 -12.5826 14.8897 -23.352 6.89451 -12.5826 6.89449 50.6138 GPRESSAVG: 4747000 -17.4379 14.5152 -12.3106 15.0418 -23.4083 7.12844 -12.8744 6.47352 50.5933 TIMING: 4747000 CPU: 12441, 0.00256904/step Wall: 12441, 0.00256904/step, 3.74866 hours remaining, 208.757812 MB of memory in use. ENERGY: 4747000 583.9071 1754.0997 1715.9010 112.3800 -212443.7520 18467.2429 0.0000 0.0000 34409.4641 -155400.7573 298.4167 -189810.2214 -155311.6250 298.6473 115.5376 149.5084 562760.2091 3.1947 3.2490 PRESSURE: 4748000 134.672 141.27 -54.4708 141.27 -116.997 -122.401 -54.4712 -122.401 251.249 GPRESSURE: 4748000 200.024 100.893 26.9179 185.383 -84.5744 -93.9 -2.9575 -127.794 256.912 PRESSAVG: 4748000 14.7679 8.67788 -6.66529 8.67785 -10.3334 6.13959 -6.6653 6.13962 7.62912 GPRESSAVG: 4748000 14.3222 9.02882 -6.56593 8.40229 -10.3175 6.18119 -6.8963 6.53736 7.84852 TIMING: 4748000 CPU: 12443.6, 0.00256818/step Wall: 12443.6, 0.00256818/step, 3.74669 hours remaining, 208.757812 MB of memory in use. ENERGY: 4748000 588.6970 1764.4956 1693.0710 102.0771 -212511.4282 18496.8785 0.0000 0.0000 34424.3257 -155441.8834 298.5456 -189866.2090 -155342.4890 298.8760 89.6414 124.1207 562860.1000 4.0212 3.9511 LDB: ============= START OF LOAD BALANCING ============== 12447.5 LDB: ============== END OF LOAD BALANCING =============== 12447.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12447.5 LDB: ============= START OF LOAD BALANCING ============== 12447.8 LDB: Largest compute 5795 load 0.018875 is 15.8% of average load 0.119592 LDB: Average compute 0.001331 is 1.1% of average load 0.119592 LDB: TIME 12447.8 LOAD: AVG 0.119592 MAX 0.168071 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.125 MB LDB: TIME 12447.8 LOAD: AVG 0.119592 MAX 0.168071 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.125 MB LDB: TIME 12447.8 LOAD: AVG 0.119592 MAX 0.168071 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.125 MB LDB: ============== END OF LOAD BALANCING =============== 12447.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12447.8 PRESSURE: 4749000 -69.3083 131.005 -79.8194 131.005 -102.636 68.6265 -79.8188 68.6261 -152.789 GPRESSURE: 4749000 -33.2851 60.6902 46.0872 133.897 -91.3475 40.8774 -155.591 103.65 -94.0041 PRESSAVG: 4749000 16.0339 -39.0254 -11.3477 -39.0254 -27.5636 10.7042 -11.3478 10.7042 20.961 GPRESSAVG: 4749000 16.089 -39.4654 -11.5434 -38.8695 -27.5238 10.5709 -10.9221 10.4265 20.715 TIMING: 4749000 CPU: 12446.1, 0.00258131/step Wall: 12446.1, 0.00258131/step, 3.76512 hours remaining, 208.210938 MB of memory in use. ENERGY: 4749000 634.9596 1771.2625 1726.8999 92.6378 -212271.5687 18146.3329 0.0000 0.0000 34408.9501 -155490.5260 298.4123 -189899.4760 -155397.0761 299.2341 -108.2445 -72.8789 561181.5803 3.1438 3.0934 PRESSURE: 4750000 -24.7931 -45.0075 89.9655 -45.0083 -148.767 -128.126 89.9644 -128.126 -182.604 GPRESSURE: 4750000 27.581 -34.4168 55.1425 -71.7812 -145.623 -153.906 132.391 -120.828 -135.201 PRESSAVG: 4750000 0.0647393 0.782344 14.3344 0.782321 -0.258751 7.06427 14.3344 7.06431 7.73553 GPRESSAVG: 4750000 0.245606 0.746807 14.7262 0.888449 -0.471704 7.03114 14.0458 7.41723 7.49828 TIMING: 4750000 CPU: 12448.7, 0.00257471/step Wall: 12448.7, 0.00257471/step, 3.75478 hours remaining, 208.210938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4750000 610.0337 1781.9898 1702.6051 101.0384 -211912.5863 17898.8882 0.0000 0.0000 34266.9628 -155551.0683 297.1809 -189818.0311 -155459.8036 298.9032 -118.7214 -84.4142 561979.8746 2.5138 2.4241 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4750000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4750000 WRITING COORDINATES TO RESTART FILE AT STEP 4750000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4750000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4751000 1.87283 65.0221 -57.4735 65.0224 -138.059 166.273 -57.4728 166.273 238.052 GPRESSURE: 4751000 16.4112 128.831 -36.7372 40.6997 -86.7163 218.289 90.2478 168.845 265.56 PRESSAVG: 4751000 29.7596 0.359396 0.134386 0.359378 -23.1026 4.98186 0.134373 4.98187 -3.75404 GPRESSAVG: 4751000 29.6097 0.724296 -0.431363 0.152175 -23.0617 5.71929 0.624617 4.42202 -3.51797 TIMING: 4751000 CPU: 12451.4, 0.00265899/step Wall: 12451.4, 0.00265899/step, 3.87696 hours remaining, 208.335938 MB of memory in use. ENERGY: 4751000 600.6079 1821.5883 1727.3390 93.5651 -212423.2959 18148.8482 0.0000 0.0000 34345.4243 -155685.9232 297.8613 -190031.3474 -155593.9554 298.6091 33.9553 65.0850 559128.5257 0.9676 1.0100 PRESSURE: 4752000 85.0513 -43.754 -73.0726 -43.7529 137.345 105.221 -73.0724 105.22 -89.1152 GPRESSURE: 4752000 109.262 -75.8965 -120.146 -1.00425 158.361 41.0163 -82.5065 74.7167 -38.8871 PRESSAVG: 4752000 -29.9197 25.8403 3.52992 25.8403 -43.1053 3.19201 3.5299 3.19195 69.1313 GPRESSAVG: 4752000 -29.7407 25.963 3.68767 25.8022 -43.282 3.02659 3.4335 3.08614 69.1112 TIMING: 4752000 CPU: 12453.9, 0.00256485/step Wall: 12453.9, 0.00256485/step, 3.73899 hours remaining, 208.335938 MB of memory in use. ENERGY: 4752000 604.1708 1849.3088 1684.8370 117.5454 -212833.6266 18475.6411 0.0000 0.0000 34447.4076 -155654.7159 298.7458 -190102.1235 -155562.1583 298.1729 44.4271 76.2453 560558.5814 -1.2979 -1.3038 LDB: ============= START OF LOAD BALANCING ============== 12457.9 LDB: ============== END OF LOAD BALANCING =============== 12457.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12457.9 LDB: ============= START OF LOAD BALANCING ============== 12458.1 LDB: Largest compute 5795 load 0.019420 is 16.2% of average load 0.119716 LDB: Average compute 0.001331 is 1.1% of average load 0.119716 LDB: TIME 12458.1 LOAD: AVG 0.119716 MAX 0.168021 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.891 MB LDB: TIME 12458.1 LOAD: AVG 0.119716 MAX 0.168021 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.91 MB LDB: TIME 12458.1 LOAD: AVG 0.119716 MAX 0.168021 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.91 MB LDB: ============== END OF LOAD BALANCING =============== 12458.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12458.1 PRESSURE: 4753000 182.664 -125.06 -38.8382 -125.06 63.6303 51.5439 -38.8379 51.5433 -11.2127 GPRESSURE: 4753000 234.614 -129.421 -5.8122 -134.646 40.0094 51.4703 26.3144 77.5531 54.1608 PRESSAVG: 4753000 3.56919 6.1418 4.76451 6.1418 -10.9357 -14.9341 4.76451 -14.9342 12.7463 GPRESSAVG: 4753000 3.68062 6.12431 4.69755 6.05035 -10.7359 -15.1583 4.46879 -14.6265 12.3635 TIMING: 4753000 CPU: 12456.5, 0.00257911/step Wall: 12456.5, 0.00257911/step, 3.75905 hours remaining, 207.921875 MB of memory in use. ENERGY: 4753000 597.8466 1806.5773 1720.6187 98.9210 -212895.5141 18658.5559 0.0000 0.0000 34431.9844 -155581.0101 298.6120 -190012.9945 -155487.9023 298.2812 78.3605 109.5946 562156.5708 1.7932 1.7694 PRESSURE: 4754000 194.444 -12.2151 116.108 -12.2159 -205.056 24.8362 116.108 24.8349 -373.131 GPRESSURE: 4754000 178.967 -71.1369 126.156 70.4254 -155.848 48.3114 70.3176 -25.4093 -305.768 PRESSAVG: 4754000 1.691 0.175871 0.47174 0.17587 -13.1323 -17.01 0.471731 -17.01 -0.0645038 GPRESSAVG: 4754000 1.55959 0.272922 0.780926 0.316577 -13.1365 -17.3915 0.82872 -16.9602 0.0808029 TIMING: 4754000 CPU: 12459.1, 0.00257058/step Wall: 12459.1, 0.00257058/step, 3.7459 hours remaining, 208.125000 MB of memory in use. ENERGY: 4754000 602.9649 1794.2588 1725.2836 97.2808 -212385.2675 18158.6316 0.0000 0.0000 34438.2518 -155568.5959 298.6664 -190006.8478 -155473.6700 298.3209 -127.9141 -94.2164 562248.2236 -3.8353 -3.8320 PRESSURE: 4755000 -174.628 -138.799 -72.0442 -138.799 -48.9113 -102.14 -72.0436 -102.14 -57 GPRESSURE: 4755000 -218.213 -127.041 -15.6465 -88.9094 -1.5522 -124.893 -3.71667 -221.134 33.2376 PRESSAVG: 4755000 -28.2704 -3.15774 23.0008 -3.15773 31.1638 -7.52752 23.0008 -7.52756 -11.8713 GPRESSAVG: 4755000 -27.9285 -3.42869 22.4214 -2.77083 31.1302 -7.29606 23.1542 -8.06356 -11.9408 TIMING: 4755000 CPU: 12461.7, 0.00257365/step Wall: 12461.7, 0.00257365/step, 3.74967 hours remaining, 208.125000 MB of memory in use. ENERGY: 4755000 579.6919 1766.0326 1707.6654 106.9333 -212166.9736 18147.2904 0.0000 0.0000 34334.7856 -155524.5742 297.7691 -189859.3599 -155427.5807 298.3430 -93.5132 -62.1758 561949.0408 -2.9926 -2.9130 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4755000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4755000 WRITING COORDINATES TO RESTART FILE AT STEP 4755000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4755000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4756000 -152.88 54.5795 25.3908 54.5806 4.12641 -91.6313 25.3913 -91.6309 -220.771 GPRESSURE: 4756000 -125.994 71.3686 36.2378 58.4363 15.554 -68.1262 49.535 -159.629 -173.911 PRESSAVG: 4756000 -25.7309 5.82994 -11.497 5.82994 33.2323 -11.7184 -11.4969 -11.7184 14.4437 GPRESSAVG: 4756000 -25.9235 6.17334 -11.1001 5.85584 33.4598 -11.8574 -11.7408 -11.1248 14.6945 TIMING: 4756000 CPU: 12464.3, 0.00258418/step Wall: 12464.3, 0.00258418/step, 3.76429 hours remaining, 208.125000 MB of memory in use. ENERGY: 4756000 608.0688 1820.5690 1733.0209 88.8917 -211859.9591 17910.6818 0.0000 0.0000 34473.3867 -155225.3403 298.9711 -189698.7270 -155133.5815 299.7086 -123.1749 -94.7835 563497.9806 7.3150 7.4103 LDB: ============= START OF LOAD BALANCING ============== 12468.2 LDB: ============== END OF LOAD BALANCING =============== 12468.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12468.2 LDB: ============= START OF LOAD BALANCING ============== 12468.4 LDB: Largest compute 5795 load 0.021051 is 17.6% of average load 0.119585 LDB: Average compute 0.001341 is 1.1% of average load 0.119585 LDB: TIME 12468.4 LOAD: AVG 0.119585 MAX 0.168625 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.84 MB LDB: TIME 12468.4 LOAD: AVG 0.119585 MAX 0.168625 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.914 MB LDB: TIME 12468.4 LOAD: AVG 0.119585 MAX 0.168625 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.914 MB LDB: ============== END OF LOAD BALANCING =============== 12468.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12468.4 PRESSURE: 4757000 -140.126 -77.9627 -56.665 -77.9618 -160.513 48.5828 -56.665 48.5828 29.0021 GPRESSURE: 4757000 -53.0935 6.4449 -36.8087 -78.54 -166.151 125.858 -10.6648 -25.7477 47.6444 PRESSAVG: 4757000 -6.97514 -0.220839 -3.52119 -0.220849 10.5552 8.62873 -3.52118 8.6287 9.93666 GPRESSAVG: 4757000 -6.81091 0.0856647 -3.41039 -0.526569 10.6065 8.7211 -2.98883 8.26163 9.85162 TIMING: 4757000 CPU: 12466.8, 0.00257675/step Wall: 12466.8, 0.00257675/step, 3.75274 hours remaining, 207.500000 MB of memory in use. ENERGY: 4757000 565.0514 1794.6169 1733.0284 110.4915 -212100.4943 18203.3428 0.0000 0.0000 34494.2595 -155199.7037 299.1521 -189693.9632 -155098.6770 299.7320 -90.5455 -57.2000 561710.2472 4.5056 4.5491 PRESSURE: 4758000 -101.644 7.79709 -139.265 7.79835 -365.887 58.4404 -139.265 58.4402 8.33227 GPRESSURE: 4758000 -94.6629 41.8356 -178.137 -9.45338 -325.311 134.19 -71.0825 45.8453 62.5978 PRESSAVG: 4758000 -0.282794 -8.40426 8.53905 -8.4043 28.4568 5.07478 8.53904 5.07478 -4.82991 GPRESSAVG: 4758000 -0.300827 -8.143 8.19851 -8.26873 28.2348 5.10457 8.55091 5.50062 -4.44995 TIMING: 4758000 CPU: 12469.4, 0.00257048/step Wall: 12469.4, 0.00257048/step, 3.74291 hours remaining, 207.500000 MB of memory in use. ENERGY: 4758000 624.8665 1803.9840 1720.3270 109.9098 -212302.5405 18098.2628 0.0000 0.0000 34480.5351 -155464.6552 299.0331 -189945.1903 -155374.3450 299.2030 -153.0664 -119.1253 561680.5666 7.7814 7.8280 PRESSURE: 4759000 -117.623 25.1078 142.294 25.1075 -90.087 -38.1083 142.294 -38.1096 -68.6496 GPRESSURE: 4759000 -47.3364 69.7206 76.8663 -14.4024 -88.2502 -14.8042 200.401 -2.73457 -39.0842 PRESSAVG: 4759000 -18.9502 -0.808287 -8.68556 -0.808315 8.50061 5.8127 -8.68555 5.81272 11.4422 GPRESSAVG: 4759000 -18.5713 -0.874705 -8.13438 -0.699954 8.76153 6.12178 -9.20464 5.27018 10.9929 TIMING: 4759000 CPU: 12472, 0.00256875/step Wall: 12472, 0.00256875/step, 3.73967 hours remaining, 207.703125 MB of memory in use. ENERGY: 4759000 585.4806 1742.0152 1734.7594 102.8147 -212130.1185 17993.9055 0.0000 0.0000 34567.0943 -155404.0488 299.7838 -189971.1431 -155312.4193 297.9628 -92.1197 -58.2236 561398.9527 0.3308 0.3944 PRESSURE: 4760000 -129.719 -80.342 -53.4632 -80.3413 -273.706 99.1968 -53.4635 99.1956 -122.591 GPRESSURE: 4760000 -166.871 -31.6266 -41.707 -136.274 -248.394 -0.443805 -47.5428 137.72 -3.72281 PRESSAVG: 4760000 -7.00037 -7.23459 -22.2403 -7.23461 4.41456 -23.1838 -22.2403 -23.1838 10.9784 GPRESSAVG: 4760000 -7.06717 -7.46268 -22.4029 -7.40235 4.3038 -23.3131 -21.9048 -22.572 11.2704 TIMING: 4760000 CPU: 12474.5, 0.00257228/step Wall: 12474.5, 0.00257228/step, 3.7441 hours remaining, 207.703125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4760000 605.2244 1795.3016 1714.7848 107.1527 -211967.0770 17926.4747 0.0000 0.0000 34532.5927 -155285.5462 299.4846 -189818.1389 -155188.9043 299.0126 -175.3387 -139.6627 561172.7986 2.7975 2.8357 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4760000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4760000 WRITING COORDINATES TO RESTART FILE AT STEP 4760000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4760000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 12478.5 LDB: ============== END OF LOAD BALANCING =============== 12478.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12478.5 LDB: ============= START OF LOAD BALANCING ============== 12478.7 LDB: Largest compute 5837 load 0.020507 is 17.1% of average load 0.119622 LDB: Average compute 0.001341 is 1.1% of average load 0.119622 LDB: TIME 12478.8 LOAD: AVG 0.119622 MAX 0.165511 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.297 MB LDB: TIME 12478.8 LOAD: AVG 0.119622 MAX 0.165511 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.316 MB LDB: TIME 12478.8 LOAD: AVG 0.119622 MAX 0.165511 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.316 MB LDB: ============== END OF LOAD BALANCING =============== 12478.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12478.8 PRESSURE: 4761000 199.064 164.735 -38.4586 164.736 145.747 -20.3087 -38.4586 -20.3092 -11.7371 GPRESSURE: 4761000 204.179 179.235 -60.2687 198.137 155.427 -80.9674 -61.4 47.97 81.0619 PRESSAVG: 4761000 57.8345 -33.6343 -1.56539 -33.6343 -26.8147 12.6059 -1.56538 12.6059 -12.3257 GPRESSAVG: 4761000 58.0147 -33.7167 -1.54257 -33.3662 -26.7444 12.5533 -2.08523 12.1594 -12.4431 TIMING: 4761000 CPU: 12477.1, 0.00260379/step Wall: 12477.1, 0.00260379/step, 3.78924 hours remaining, 207.300781 MB of memory in use. ENERGY: 4761000 620.3799 1787.2325 1715.7396 110.4038 -212504.1312 18496.1576 0.0000 0.0000 34524.9462 -155249.2717 299.4182 -189774.2179 -155154.1230 299.7422 111.0245 146.8892 561376.1838 6.2314 6.2758 PRESSURE: 4762000 20.6037 57.6811 -55.4836 57.6804 -26.9565 -110.714 -55.483 -110.715 -141.468 GPRESSURE: 4762000 -1.60746 64.0801 -33.3955 56.254 39.7385 -117.793 -104.542 -119.131 -98.4116 PRESSAVG: 4762000 16.4331 -20.7976 8.18758 -20.7976 -4.34505 21.4857 8.18756 21.4857 -10.4835 GPRESSAVG: 4762000 16.2784 -20.8031 8.42969 -20.5021 -4.50435 21.6179 8.60143 21.3557 -10.2835 TIMING: 4762000 CPU: 12479.7, 0.00257271/step Wall: 12479.7, 0.00257271/step, 3.74329 hours remaining, 207.300781 MB of memory in use. ENERGY: 4762000 583.6148 1770.9884 1690.8811 102.8206 -212156.6611 17998.8921 0.0000 0.0000 34408.6891 -155600.7751 298.4100 -190009.4642 -155506.7772 298.9133 -49.2735 -20.0935 561268.0605 0.5349 0.4969 PRESSURE: 4763000 -101.837 -44.5182 5.82866 -44.518 105.204 -151.783 5.82934 -151.784 -69.5344 GPRESSURE: 4763000 -60.1625 -110.083 -23.9327 -93.6324 157.023 -116.782 19.3726 -189.897 -57.8763 PRESSAVG: 4763000 -3.53148 16.7629 21.7734 16.763 26.8496 -14.2346 21.7734 -14.2345 -30.4505 GPRESSAVG: 4763000 -3.278 17.0457 21.5726 16.2701 26.7734 -14.1785 22.0285 -14.4434 -30.5007 TIMING: 4763000 CPU: 12482.3, 0.00257335/step Wall: 12482.3, 0.00257335/step, 3.7435 hours remaining, 207.300781 MB of memory in use. ENERGY: 4763000 570.4462 1773.9782 1691.5390 101.0974 -212256.2571 18100.0963 0.0000 0.0000 34642.5758 -155376.5242 300.4384 -190019.1000 -155286.6662 298.3822 -22.0558 12.9947 561323.7562 -2.3775 -2.3351 PRESSURE: 4764000 -129.844 -135.533 163.821 -135.533 -163.898 17.8473 163.823 17.8482 -118.798 GPRESSURE: 4764000 -116.227 -120.668 233.144 -112.435 -116.366 -21.9605 158.929 9.06254 -81.1051 PRESSAVG: 4764000 10.601 8.17957 -5.91781 8.17957 40.3977 4.75663 -5.91777 4.75663 -29.5922 GPRESSAVG: 4764000 10.5564 8.01137 -5.77806 8.49645 40.1072 4.9562 -5.81973 4.75157 -29.4104 TIMING: 4764000 CPU: 12484.9, 0.00257446/step Wall: 12484.9, 0.00257446/step, 3.74441 hours remaining, 207.300781 MB of memory in use. ENERGY: 4764000 590.4657 1799.4740 1703.4189 100.4008 -211900.5719 17992.6067 0.0000 0.0000 34710.5153 -155003.6905 301.0276 -189714.2058 -154911.4470 299.7528 -137.5133 -104.5658 562097.1439 7.1355 7.0844 LDB: ============= START OF LOAD BALANCING ============== 12488.8 LDB: ============== END OF LOAD BALANCING =============== 12488.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12488.8 LDB: ============= START OF LOAD BALANCING ============== 12489.1 LDB: Largest compute 5837 load 0.019828 is 16.6% of average load 0.119677 LDB: Average compute 0.001340 is 1.1% of average load 0.119677 LDB: TIME 12489.1 LOAD: AVG 0.119677 MAX 0.166752 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.527 MB LDB: TIME 12489.1 LOAD: AVG 0.119677 MAX 0.166752 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.547 MB LDB: TIME 12489.1 LOAD: AVG 0.119677 MAX 0.166752 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.547 MB LDB: ============== END OF LOAD BALANCING =============== 12489.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12489.1 PRESSURE: 4765000 8.1867 -85.0662 50.7291 -85.0669 134.039 65.7051 50.7306 65.7054 -175.835 GPRESSURE: 4765000 22.8895 -88.0928 138.91 -54.2899 183.108 54.1217 -36.8606 30.3099 -131.376 PRESSAVG: 4765000 -25.3085 -34.6153 -2.4236 -34.6153 21.4121 7.9945 -2.42359 7.99445 17.6378 GPRESSAVG: 4765000 -25.4288 -34.179 -2.9595 -34.4996 21.3929 8.16449 -2.15869 7.74343 17.6734 TIMING: 4765000 CPU: 12487.5, 0.00258755/step Wall: 12487.5, 0.00258755/step, 3.76273 hours remaining, 208.703125 MB of memory in use. ENERGY: 4765000 620.9171 1804.6881 1712.0058 91.5487 -212171.0091 18173.3578 0.0000 0.0000 34687.1568 -155081.3347 300.8250 -189768.4915 -154990.2643 300.0758 -11.2033 24.8739 561185.2795 4.5805 4.5458 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4765000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4765000 WRITING COORDINATES TO RESTART FILE AT STEP 4765000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4765000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4766000 75.1231 161.743 -127.63 161.742 -68.5028 61.444 -127.63 61.4445 77.0439 GPRESSURE: 4766000 32.5247 110.796 -67.8182 218.634 33.4916 74.3964 -96.0379 -19.3427 130.479 PRESSAVG: 4766000 32.9901 -16.7387 -15.4157 -16.7387 10.1058 5.38438 -15.4157 5.38436 -38.2523 GPRESSAVG: 4766000 33.3052 -16.7969 -14.9202 -17.0601 10.2243 5.38323 -15.7387 5.54637 -38.7296 TIMING: 4766000 CPU: 12490.5, 0.00306192/step Wall: 12490.5, 0.00306192/step, 4.45169 hours remaining, 209.269531 MB of memory in use. ENERGY: 4766000 575.1203 1733.7561 1709.4112 108.9411 -211959.8473 18256.6179 0.0000 0.0000 34285.8481 -155290.1528 297.3447 -189576.0009 -155198.7201 299.5220 27.8881 65.4983 561858.5142 1.6145 1.6000 PRESSURE: 4767000 -188.468 -24.3772 151.264 -24.3772 -64.2138 154.878 151.264 154.881 -168.7 GPRESSURE: 4767000 -159.48 11.9362 216.413 -98.9212 -13.6094 150.168 158.834 101.143 -153.519 PRESSAVG: 4767000 -1.30294 -2.37114 12.9838 -2.37113 4.99378 -8.45076 12.9838 -8.45078 -10.2816 GPRESSAVG: 4767000 -1.1182 -2.8366 12.2997 -1.88808 4.69133 -8.47751 13.2336 -8.2526 -10.2896 TIMING: 4767000 CPU: 12493.1, 0.00257005/step Wall: 12493.1, 0.00257005/step, 3.73585 hours remaining, 209.269531 MB of memory in use. ENERGY: 4767000 605.4380 1785.8730 1718.2549 93.4133 -212025.1226 18036.9314 0.0000 0.0000 34340.1000 -155445.1120 297.8152 -189785.2120 -155343.8225 299.0410 -140.4608 -108.8695 562518.1737 -2.1969 -2.2388 PRESSURE: 4768000 95.7175 -102.059 84.0366 -102.06 79.8765 -31.4123 84.0378 -31.4118 317.93 GPRESSURE: 4768000 108.609 -130.598 4.40603 -65.4047 146.547 -124.177 75.538 19.9604 341.773 PRESSAVG: 4768000 17.9439 -1.08926 -14.9705 -1.08927 -17.3061 16.7226 -14.9705 16.7226 -1.10258 GPRESSAVG: 4768000 17.5911 -0.943452 -14.9234 -1.10717 -17.237 16.6427 -15.077 16.4472 -0.875598 TIMING: 4768000 CPU: 12495.7, 0.00256823/step Wall: 12495.7, 0.00256823/step, 3.7325 hours remaining, 209.269531 MB of memory in use. ENERGY: 4768000 594.7646 1780.7301 1706.6866 101.1357 -212738.3121 18725.5120 0.0000 0.0000 34259.0942 -155570.3889 297.1126 -189829.4830 -155473.1143 298.7007 164.5079 198.9761 561772.3794 -0.1549 -0.1738 LDB: ============= START OF LOAD BALANCING ============== 12499.6 LDB: ============== END OF LOAD BALANCING =============== 12499.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12499.6 LDB: ============= START OF LOAD BALANCING ============== 12499.8 LDB: Largest compute 5795 load 0.019502 is 16.3% of average load 0.119637 LDB: Average compute 0.001334 is 1.1% of average load 0.119637 LDB: TIME 12499.8 LOAD: AVG 0.119637 MAX 0.166278 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.613 MB LDB: TIME 12499.8 LOAD: AVG 0.119637 MAX 0.166278 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.688 MB LDB: TIME 12499.8 LOAD: AVG 0.119637 MAX 0.166278 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.688 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12499.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12499.9 PRESSURE: 4769000 198.59 81.4091 -4.22944 81.4086 -44.2981 -63.1992 -4.23025 -63.2004 10.0582 GPRESSURE: 4769000 207.817 77.2124 -23.8573 94.8121 79.9066 -23.5013 40.1069 -59.4151 -15.8972 PRESSAVG: 4769000 0.804926 -13.4704 -21.0039 -13.4704 -54.7067 0.0614215 -21.004 0.0614432 50.0253 GPRESSAVG: 4769000 1.14349 -13.1046 -21.1914 -13.7122 -54.9418 -0.00921656 -20.7203 0.368212 49.9888 TIMING: 4769000 CPU: 12498.2, 0.00258675/step Wall: 12498.2, 0.00258675/step, 3.7587 hours remaining, 209.664062 MB of memory in use. ENERGY: 4769000 608.9079 1853.7172 1708.1671 103.4285 -212785.7760 18226.6777 0.0000 0.0000 34304.5005 -155980.3771 297.5064 -190284.8776 -155891.8409 298.2753 54.7835 90.6087 558934.5902 -1.2922 -1.2698 PRESSURE: 4770000 -86.2067 -4.65074 -70.6307 -4.64965 -61.6303 56.08 -70.6312 56.0803 181.206 GPRESSURE: 4770000 -39.5172 -2.12041 -50.082 -44.6421 -45.5426 55.145 -40.8538 52.9264 231.348 PRESSAVG: 4770000 42.3951 -25.7112 -3.21377 -25.7112 -38.1086 0.426268 -3.21379 0.42622 -2.44962 GPRESSAVG: 4770000 42.1617 -25.8744 -2.65747 -25.6602 -38.3019 0.285595 -3.7146 0.440244 -2.22912 TIMING: 4770000 CPU: 12500.8, 0.00257118/step Wall: 12500.8, 0.00257118/step, 3.73535 hours remaining, 209.664062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4770000 578.3872 1762.1018 1730.9583 100.9637 -212452.4112 18206.9243 0.0000 0.0000 34235.8331 -155837.2428 296.9109 -190073.0759 -155746.5546 298.2589 11.1231 48.7627 559412.3977 0.6123 0.5436 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4770000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4770000 WRITING COORDINATES TO RESTART FILE AT STEP 4770000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4770000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4771000 20.1809 0.383042 -128.788 0.383934 65.3796 -97.2463 -128.787 -97.2464 -324.48 GPRESSURE: 4771000 64.6097 -67.269 -100.621 2.42192 81.9782 -34.1177 -111.852 -35.5848 -300.706 PRESSAVG: 4771000 3.49609 -22.4251 6.64139 -22.4251 -28.3929 -3.08188 6.6414 -3.08192 13.667 GPRESSAVG: 4771000 3.61394 -22.5962 6.47204 -22.1866 -28.1562 -2.78469 6.97584 -2.92207 13.3383 TIMING: 4771000 CPU: 12503.6, 0.00278184/step Wall: 12503.6, 0.00278184/step, 4.04063 hours remaining, 209.664062 MB of memory in use. ENERGY: 4771000 609.8069 1823.5220 1707.8088 94.2099 -211870.2290 17982.5861 0.0000 0.0000 34529.6816 -155122.6137 299.4593 -189652.2953 -155026.5669 298.7047 -79.6399 -51.3726 562146.1916 -3.7433 -3.7347 PRESSURE: 4772000 -323.769 8.54982 39.3426 8.55021 -17.9633 2.7035 39.3418 2.70289 8.34972 GPRESSURE: 4772000 -289.518 124.656 111.739 4.25541 0.435142 -18.543 31.4985 24.9416 40.6716 PRESSAVG: 4772000 -35.0129 -13.9398 -17.3254 -13.9398 27.3717 23.6151 -17.3254 23.6151 0.469681 GPRESSAVG: 4772000 -35.0221 -13.9106 -17.3062 -14.4268 27.1783 23.8474 -17.6325 23.4591 0.792628 TIMING: 4772000 CPU: 12506.2, 0.00256871/step Wall: 12506.2, 0.00256871/step, 3.73034 hours remaining, 209.664062 MB of memory in use. ENERGY: 4772000 560.2140 1821.6627 1718.0248 96.4412 -211895.9676 17956.3342 0.0000 0.0000 34439.7240 -155303.5667 298.6791 -189743.2907 -155203.8880 299.3654 -111.1275 -82.8037 561274.9415 -2.3905 -2.3504 LDB: ============= START OF LOAD BALANCING ============== 12510.1 LDB: ============== END OF LOAD BALANCING =============== 12510.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12510.1 LDB: ============= START OF LOAD BALANCING ============== 12510.3 LDB: Largest compute 5795 load 0.019875 is 16.6% of average load 0.119633 LDB: Average compute 0.001337 is 1.1% of average load 0.119633 LDB: TIME 12510.4 LOAD: AVG 0.119633 MAX 0.164781 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.637 MB LDB: TIME 12510.4 LOAD: AVG 0.119633 MAX 0.164781 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.84 MB LDB: TIME 12510.4 LOAD: AVG 0.119633 MAX 0.164781 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.84 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12510.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12510.4 PRESSURE: 4773000 -61.4735 -23.3917 88.1035 -23.3931 -75.5133 -22.0114 88.1041 -22.0102 -128.182 GPRESSURE: 4773000 -70.5061 -8.82204 13.3824 9.17741 -75.8907 -67.3418 114.379 -22.6874 -14.3352 PRESSAVG: 4773000 -25.4127 -2.18477 14.6289 -2.18478 -9.91622 23.8429 14.6289 23.8429 10.2804 GPRESSAVG: 4773000 -25.2903 -2.22728 14.47 -2.19336 -10.1086 23.7842 14.8684 23.7122 10.3812 TIMING: 4773000 CPU: 12508.7, 0.00258067/step Wall: 12508.7, 0.00258067/step, 3.74698 hours remaining, 207.183594 MB of memory in use. ENERGY: 4773000 619.9858 1795.6565 1724.1664 102.8607 -211975.0647 18036.7914 0.0000 0.0000 34324.1638 -155371.4401 297.6769 -189695.6039 -155281.5751 298.9302 -88.3897 -53.5774 561648.8631 -8.3495 -8.3392 PRESSURE: 4774000 148.384 134.37 -56.7386 134.369 182.227 -185.787 -56.7386 -185.786 -22.8893 GPRESSURE: 4774000 161.45 62.559 -79.3745 186.813 273.397 -154.07 47.2709 -200.003 -16.6186 PRESSAVG: 4774000 -13.0434 -28.1648 2.85218 -28.1648 15.7755 9.72299 2.85219 9.723 -7.72745 GPRESSAVG: 4774000 -13.281 -27.9386 2.85983 -27.9804 16.1506 9.74599 2.62498 9.87277 -7.81856 TIMING: 4774000 CPU: 12511.3, 0.00256452/step Wall: 12511.3, 0.00256452/step, 3.72282 hours remaining, 207.183594 MB of memory in use. ENERGY: 4774000 602.7962 1740.7103 1719.1189 95.0879 -213279.8284 18607.0448 0.0000 0.0000 34807.1017 -155707.9686 301.8652 -190515.0704 -155608.2398 298.9683 102.5738 139.4095 560293.2033 -1.6651 -1.6497 PRESSURE: 4775000 -67.4424 103.235 -39.207 103.236 43.8268 10.7904 -39.2068 10.7897 49.4512 GPRESSURE: 4775000 -23.0811 123.263 -48.4961 89.9674 70.0546 66.7484 -67.916 -35.2244 70.2484 PRESSAVG: 4775000 6.78869 9.98611 -30.1798 9.98615 -12.47 15.2411 -30.1799 15.241 15.2037 GPRESSAVG: 4775000 6.58411 10.0578 -30.4981 9.67786 -12.5389 15.1105 -29.5303 15.0976 15.218 TIMING: 4775000 CPU: 12513.9, 0.00257008/step Wall: 12513.9, 0.00257008/step, 3.73019 hours remaining, 207.183594 MB of memory in use. ENERGY: 4775000 626.0735 1788.9994 1684.9864 90.2015 -212991.4282 18401.6904 0.0000 0.0000 34582.4519 -155817.0250 299.9170 -190399.4769 -155719.1865 298.4992 8.6119 39.0739 561202.8369 3.1741 3.0877 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4775000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4775000 WRITING COORDINATES TO RESTART FILE AT STEP 4775000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4775000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4776000 -17.122 100.322 12.1982 100.324 -378.751 -57.0674 12.1975 -57.0687 102.528 GPRESSURE: 4776000 -23.4051 113.099 -5.62557 76.9117 -320.251 -58.4833 61.7703 -44.1373 153.125 PRESSAVG: 4776000 -10.9898 -7.87698 -6.7924 -7.87695 8.57726 2.76289 -6.79239 2.76285 -11.4761 GPRESSAVG: 4776000 -11.1385 -8.43145 -6.85004 -7.71879 8.61634 2.87718 -7.27608 2.85193 -11.3642 TIMING: 4776000 CPU: 12516.5, 0.00258643/step Wall: 12516.5, 0.00258643/step, 3.75319 hours remaining, 207.183594 MB of memory in use. ENERGY: 4776000 609.4820 1815.8848 1698.6888 115.1082 -212635.5567 18249.8067 0.0000 0.0000 34417.8304 -155728.7559 298.4893 -190146.5863 -155639.5725 297.9357 -97.7816 -63.5101 560942.8723 -4.6296 -4.6288 LDB: ============= START OF LOAD BALANCING ============== 12520.4 LDB: ============== END OF LOAD BALANCING =============== 12520.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12520.4 LDB: ============= START OF LOAD BALANCING ============== 12520.6 LDB: Largest compute 5837 load 0.019154 is 16.0% of average load 0.119583 LDB: Average compute 0.001336 is 1.1% of average load 0.119583 LDB: TIME 12520.6 LOAD: AVG 0.119583 MAX 0.16544 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.094 MB LDB: TIME 12520.6 LOAD: AVG 0.119583 MAX 0.16544 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.117 MB LDB: TIME 12520.6 LOAD: AVG 0.119583 MAX 0.16544 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.117 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12520.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12520.7 PRESSURE: 4777000 -160.015 157.32 -37.1013 157.321 -91.8302 132.445 -37.1025 132.445 -155.896 GPRESSURE: 4777000 -83.3625 191.357 -47.1357 117.209 -66.0208 113.69 11.1602 185.266 -138.817 PRESSAVG: 4777000 1.76751 1.06352 16.8939 1.06353 15.741 -12.79 16.8939 -12.79 -11.2641 GPRESSAVG: 4777000 1.99794 1.1137 17.3288 1.20941 15.576 -12.2102 16.8919 -13.0158 -11.4099 TIMING: 4777000 CPU: 12519, 0.00257256/step Wall: 12519, 0.00257256/step, 3.73236 hours remaining, 208.578125 MB of memory in use. ENERGY: 4777000 615.2692 1763.8754 1713.3317 100.4497 -212500.8930 18143.9517 0.0000 0.0000 34377.7576 -155786.2577 298.1417 -190164.0152 -155695.1150 297.9244 -135.9136 -96.0668 561780.3456 2.0815 2.0547 PRESSURE: 4778000 -215.093 92.3987 38.7635 92.3977 82.9868 101.129 38.7644 101.129 -314.115 GPRESSURE: 4778000 -152.233 19.488 100.667 147.838 101.858 32.1113 0.875558 63.6756 -293.757 PRESSAVG: 4778000 -21.966 17.3513 10.0817 17.3513 52.7618 38.7078 10.0817 38.7078 -35.4396 GPRESSAVG: 4778000 -21.8198 17.4084 9.70377 17.7197 52.5259 38.448 9.86425 38.7779 -35.6029 TIMING: 4778000 CPU: 12521.6, 0.00256693/step Wall: 12521.6, 0.00256693/step, 3.72347 hours remaining, 208.781250 MB of memory in use. ENERGY: 4778000 572.5348 1823.5910 1717.2056 110.2669 -212207.0802 17963.6227 0.0000 0.0000 34388.5958 -155631.2634 298.2357 -190019.8591 -155532.2758 298.2440 -148.7402 -114.7107 560325.7701 -1.5479 -1.6323 PRESSURE: 4779000 85.323 18.9983 4.80932 18.9988 317.578 39.3484 4.80932 39.3488 -217.693 GPRESSURE: 4779000 120.75 85.3331 -36.1288 -33.5087 305.776 65.2968 75.4251 20.2475 -139.64 PRESSAVG: 4779000 -21.475 22.0294 25.1402 22.0294 20.3918 18.2567 25.1402 18.2567 -1.64791 GPRESSAVG: 4779000 -21.6909 22.0918 25.3941 21.7537 20.3578 17.917 25.3492 18.6277 -1.59805 TIMING: 4779000 CPU: 12524.2, 0.00256002/step Wall: 12524.2, 0.00256002/step, 3.71274 hours remaining, 208.781250 MB of memory in use. ENERGY: 4779000 602.2065 1831.2848 1709.9023 88.8411 -212880.9268 18400.8288 0.0000 0.0000 34455.0695 -155792.7939 298.8122 -190247.8634 -155702.6865 298.7332 61.7363 95.6287 560096.3346 -0.9104 -0.9770 PRESSURE: 4780000 68.5856 -144.407 75.5817 -144.406 -1.33072 -141.957 75.5831 -141.958 -200.549 GPRESSURE: 4780000 85.1717 -165.462 71.6589 -181.335 10.599 -50.3176 92.4447 -140.448 -140.964 PRESSAVG: 4780000 -7.10524 9.12806 17.3099 9.1281 14.692 16.3371 17.3099 16.3372 -26.4208 GPRESSAVG: 4780000 -6.911 9.40177 17.0379 9.15451 14.8184 16.7864 17.5004 16.1424 -26.7381 TIMING: 4780000 CPU: 12526.7, 0.00256706/step Wall: 12526.7, 0.00256706/step, 3.72224 hours remaining, 208.781250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4780000 617.4663 1774.1137 1719.8368 107.9015 -212582.3984 18372.1982 0.0000 0.0000 34283.5899 -155707.2920 297.3251 -189990.8819 -155620.1191 298.3455 -44.4314 -15.0644 561301.6968 -6.2780 -6.2769 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4780000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4780000 WRITING COORDINATES TO RESTART FILE AT STEP 4780000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4780000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 12530.8 LDB: ============== END OF LOAD BALANCING =============== 12530.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12530.8 LDB: ============= START OF LOAD BALANCING ============== 12531 LDB: Largest compute 5838 load 0.019266 is 16.1% of average load 0.119715 LDB: Average compute 0.001337 is 1.1% of average load 0.119715 LDB: TIME 12531 LOAD: AVG 0.119715 MAX 0.169696 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.043 MB LDB: TIME 12531 LOAD: AVG 0.119715 MAX 0.169696 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.246 MB LDB: TIME 12531 LOAD: AVG 0.119715 MAX 0.169696 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.246 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12531 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12531 PRESSURE: 4781000 -173.162 11.7088 105.161 11.7079 27.0199 -5.70847 105.162 -5.70848 -1.83933 GPRESSURE: 4781000 -94.8028 -7.327 66.2778 -24.6499 35.1582 7.01311 124.07 -56.0225 13.3377 PRESSAVG: 4781000 12.0871 3.01521 11.1006 3.01522 15.4171 -11.7698 11.1006 -11.7697 -36.0274 GPRESSAVG: 4781000 11.9566 2.85527 11.3536 3.33081 15.6089 -12.0814 10.8371 -11.6177 -36.0619 TIMING: 4781000 CPU: 12529.4, 0.00268022/step Wall: 12529.4, 0.00268022/step, 3.88558 hours remaining, 207.855469 MB of memory in use. ENERGY: 4781000 618.4996 1739.8428 1717.9832 103.2924 -212562.6399 18340.1789 0.0000 0.0000 34412.6965 -155630.1464 298.4447 -190042.8429 -155536.9881 298.3718 -49.3272 -15.4356 561549.3857 -2.8411 -2.8321 PRESSURE: 4782000 -9.01275 104.449 -96.889 104.449 -364.764 -123.815 -96.8895 -123.816 102.828 GPRESSURE: 4782000 3.74655 102.731 -96.8095 38.2322 -289.092 -132.626 -86.3394 -60.9983 100.808 PRESSAVG: 4782000 -13.5049 21.649 -9.00746 21.649 31.9722 -21.969 -9.00744 -21.9691 -19.5371 GPRESSAVG: 4782000 -13.294 21.5209 -9.08937 21.7027 31.5428 -21.9873 -8.51712 -22.0219 -19.4527 TIMING: 4782000 CPU: 12532, 0.00256881/step Wall: 12532, 0.00256881/step, 3.72335 hours remaining, 207.890625 MB of memory in use. ENERGY: 4782000 598.9326 1830.4803 1686.6690 111.2881 -212187.6481 18106.3394 0.0000 0.0000 34576.7915 -155277.1473 299.8679 -189853.9387 -155183.3969 298.7588 -90.3164 -61.5126 562734.4501 -0.3566 -0.4013 PRESSURE: 4783000 -59.2603 78.8336 -71.7369 78.8332 90.3999 -39.0535 -71.7368 -39.0531 191.415 GPRESSURE: 4783000 -16.0625 9.0123 -13.0333 136.483 130.731 -69.7427 -56.629 50.4466 216.585 PRESSAVG: 4783000 6.39011 -17.3025 2.91255 -17.3024 -27.2426 -11.4678 2.9126 -11.4679 25.1336 GPRESSAVG: 4783000 6.28572 -17.1776 3.35858 -17.5302 -27.4164 -11.5295 2.51557 -11.4954 25.1653 TIMING: 4783000 CPU: 12534.6, 0.00257955/step Wall: 12534.6, 0.00257955/step, 3.73819 hours remaining, 207.890625 MB of memory in use. ENERGY: 4783000 602.5315 1756.7816 1736.9250 99.4377 -212664.2729 18579.2430 0.0000 0.0000 34736.1974 -155153.1566 301.2503 -189889.3541 -155060.8448 299.4535 74.1849 110.4177 562513.8458 1.4270 1.3449 PRESSURE: 4784000 239.151 -33.4086 -57.0908 -33.409 -145.669 58.7603 -57.0915 58.7592 389.958 GPRESSURE: 4784000 225.034 17.6495 -21.1805 -94.0095 -88.4096 66.4786 -60.7496 -31.1662 433.903 PRESSAVG: 4784000 2.4126 -15.0597 -8.63241 -15.0597 18.9128 -31.6304 -8.63238 -31.6305 1.21921 GPRESSAVG: 4784000 2.26601 -15.3701 -9.05902 -15.2598 19.3375 -31.8163 -8.22533 -31.7648 1.10382 TIMING: 4784000 CPU: 12537.1, 0.00257586/step Wall: 12537.1, 0.00257586/step, 3.73213 hours remaining, 207.890625 MB of memory in use. ENERGY: 4784000 601.4632 1834.8898 1707.6170 110.6459 -212378.8012 18401.0836 0.0000 0.0000 34605.2493 -155117.8524 300.1147 -189723.1018 -155027.6933 300.0648 161.1467 190.1757 562737.8836 7.5149 7.5691 LDB: ============= START OF LOAD BALANCING ============== 12541.1 LDB: ============== END OF LOAD BALANCING =============== 12541.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12541.1 LDB: ============= START OF LOAD BALANCING ============== 12541.3 LDB: Largest compute 5837 load 0.018589 is 15.6% of average load 0.119525 LDB: Average compute 0.001333 is 1.1% of average load 0.119525 LDB: TIME 12541.3 LOAD: AVG 0.119525 MAX 0.165014 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.066 MB LDB: TIME 12541.3 LOAD: AVG 0.119525 MAX 0.165014 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.141 MB LDB: TIME 12541.3 LOAD: AVG 0.119525 MAX 0.165014 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.141 MB LDB: ============== END OF LOAD BALANCING =============== 12541.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12541.3 PRESSURE: 4785000 123.501 -25.6984 9.98931 -25.6994 0.108472 44.3675 9.99057 44.3671 -44.6554 GPRESSURE: 4785000 157.644 -39.4709 -37.5461 -46.6232 61.6406 49.1644 17.8174 94.9734 -25.9886 PRESSAVG: 4785000 -12.0857 -27.4276 19.4812 -27.4276 34.53 -11.4947 19.4812 -11.4947 -2.18993 GPRESSAVG: 4785000 -11.8994 -27.5749 19.5947 -26.8952 34.4216 -11.3871 20.0989 -11.2376 -2.21392 TIMING: 4785000 CPU: 12539.7, 0.00258511/step Wall: 12539.7, 0.00258511/step, 3.74482 hours remaining, 208.527344 MB of memory in use. ENERGY: 4785000 581.9950 1788.8362 1699.3652 103.7635 -212461.8034 18058.3874 0.0000 0.0000 34838.0765 -155391.3796 302.1339 -190229.4560 -155288.4921 299.1875 26.3181 64.4319 559218.2449 6.7515 6.7694 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4785000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4785000 WRITING COORDINATES TO RESTART FILE AT STEP 4785000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4785000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4786000 -77.9339 -144.79 172.838 -144.791 -77.0653 -110.601 172.838 -110.601 217.846 GPRESSURE: 4786000 -50.1445 -137.875 139.761 -158.001 -26.0149 -132.646 154.4 -93.5073 228.955 PRESSAVG: 4786000 -11.9442 6.58608 -3.03137 6.58609 26.9367 -4.6507 -3.0314 -4.65068 -7.36954 GPRESSAVG: 4786000 -12.082 7.07094 -2.96156 6.01808 27.016 -4.70825 -3.46016 -4.34894 -7.37383 TIMING: 4786000 CPU: 12542.3, 0.00259462/step Wall: 12542.3, 0.00259462/step, 3.75787 hours remaining, 208.730469 MB of memory in use. ENERGY: 4786000 609.1151 1786.4448 1700.7782 87.7065 -212332.6600 18341.6174 0.0000 0.0000 34414.0188 -155392.9793 298.4562 -189806.9981 -155290.2321 299.5932 20.9490 50.9320 561366.2194 2.5410 2.5200 PRESSURE: 4787000 -176.103 191.876 75.6339 191.875 -230.668 -188.099 75.634 -188.101 -46.3278 GPRESSURE: 4787000 -146.088 186.532 -19.2912 202.05 -172.382 -250.792 123.659 -190.117 -34.7634 PRESSAVG: 4787000 8.41295 7.67773 26.8686 7.6777 -5.49887 -9.87427 26.8686 -9.87431 8.90964 GPRESSAVG: 4787000 8.31469 7.60494 26.585 7.94219 -5.72554 -9.29367 26.7897 -10.0559 9.01628 TIMING: 4787000 CPU: 12544.9, 0.00257374/step Wall: 12544.9, 0.00257374/step, 3.72692 hours remaining, 208.730469 MB of memory in use. ENERGY: 4787000 590.2268 1811.3639 1731.0889 86.7269 -211899.0027 18044.6632 0.0000 0.0000 34574.2089 -155060.7241 299.8455 -189634.9330 -154969.0165 299.7064 -151.0327 -117.7445 562954.7636 3.9412 3.8685 PRESSURE: 4788000 -129.312 5.72005 68.4028 5.71937 -100.507 27.017 68.4042 27.0168 -173.221 GPRESSURE: 4788000 -122.608 -6.48831 36.2905 28.3298 -64.9736 48.1752 22.8545 14.1058 -114.917 PRESSAVG: 4788000 -3.85711 4.63647 0.799085 4.63647 -5.14829 -30.3224 0.799049 -30.3224 -0.38009 GPRESSAVG: 4788000 -3.93439 5.32867 0.861725 4.07579 -4.84359 -31.0023 0.781556 -30.0544 -0.264472 TIMING: 4788000 CPU: 12547.5, 0.00257309/step Wall: 12547.5, 0.00257309/step, 3.72527 hours remaining, 208.730469 MB of memory in use. ENERGY: 4788000 598.0751 1845.3603 1735.3874 88.7736 -212143.1265 18156.4485 0.0000 0.0000 34621.3756 -155097.7061 300.2545 -189719.0816 -155001.8751 300.0203 -134.3468 -100.8330 561977.5094 -3.1285 -3.0142 LDB: ============= START OF LOAD BALANCING ============== 12551.4 LDB: ============== END OF LOAD BALANCING =============== 12551.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12551.4 LDB: ============= START OF LOAD BALANCING ============== 12551.6 LDB: Largest compute 5837 load 0.020236 is 16.9% of average load 0.119611 LDB: Average compute 0.001335 is 1.1% of average load 0.119611 LDB: TIME 12551.7 LOAD: AVG 0.119611 MAX 0.167882 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.109 MB LDB: TIME 12551.7 LOAD: AVG 0.119611 MAX 0.167882 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.336 MB LDB: TIME 12551.7 LOAD: AVG 0.119611 MAX 0.167882 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.336 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12551.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12551.7 PRESSURE: 4789000 -27.5223 -4.28107 200.611 -4.27972 -42.4693 -116.623 200.611 -116.623 -28.0997 GPRESSURE: 4789000 12.3155 71.2554 209.17 -96.523 3.11335 -125.071 156.235 -108.974 -10.0457 PRESSAVG: 4789000 3.62472 4.28702 7.29807 4.28702 0.133102 -15.5092 7.29806 -15.5092 -15.7568 GPRESSAVG: 4789000 3.9431 3.64017 7.84283 4.99058 -0.184736 -15.0348 7.42625 -16.1303 -15.8866 TIMING: 4789000 CPU: 12550, 0.00257876/step Wall: 12550, 0.00257876/step, 3.73276 hours remaining, 209.351562 MB of memory in use. ENERGY: 4789000 599.5974 1764.9096 1712.7014 115.2485 -211714.9012 18068.5646 0.0000 0.0000 34470.0868 -154983.7928 298.9425 -189453.8796 -154888.0474 300.0224 -32.6971 1.7944 563711.7539 -3.9997 -4.0428 PRESSURE: 4790000 133.428 -42.7139 24.9839 -42.7132 -233.07 16.6593 24.9829 16.6588 -57.5192 GPRESSURE: 4790000 109.135 -32.4634 59.0492 67.3507 -186.366 -29.3234 57.3832 -16.6983 21.806 PRESSAVG: 4790000 -3.24185 3.40799 14.2192 3.40801 -24.0222 21.8608 14.2192 21.8608 15.1359 GPRESSAVG: 4790000 -3.61816 3.24273 13.9511 3.18232 -23.8158 21.6193 14.0336 22.1061 15.3898 TIMING: 4790000 CPU: 12552.6, 0.00257907/step Wall: 12552.6, 0.00257907/step, 3.73249 hours remaining, 209.777344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4790000 643.9678 1769.3634 1715.2210 100.6308 -212874.8715 18610.2148 0.0000 0.0000 34421.9070 -155613.5666 298.5246 -190035.4736 -155524.1949 299.8591 -52.3870 -18.4751 561595.6270 -4.0427 -4.0147 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4790000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4790000 WRITING COORDINATES TO RESTART FILE AT STEP 4790000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4790000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4791000 -157.822 -97.9546 -98.5905 -97.9543 -212.667 15.4366 -98.5906 15.4361 -182.071 GPRESSURE: 4791000 -177.277 -79.4948 -82.98 -77.2971 -144.715 -66.1329 -174.148 140.739 -133.536 PRESSAVG: 4791000 3.23873 5.93286 -6.77816 5.93286 0.573864 -40.9957 -6.77816 -40.9957 17.3051 GPRESSAVG: 4791000 3.16489 5.83931 -6.92386 5.76387 0.557809 -41.3322 -7.17363 -40.8684 17.2697 TIMING: 4791000 CPU: 12555.2, 0.00258614/step Wall: 12555.2, 0.00258614/step, 3.742 hours remaining, 209.777344 MB of memory in use. ENERGY: 4791000 628.2395 1836.3292 1694.4442 101.2212 -212234.9104 17941.9800 0.0000 0.0000 34494.3698 -155538.3264 299.1531 -190032.6962 -155446.8389 298.6724 -184.1866 -151.8428 561177.2043 7.0392 6.9975 PRESSURE: 4792000 1.3341 50.4858 40.6368 50.4866 97.6398 98.4595 40.6373 98.4605 -42.5881 GPRESSURE: 4792000 57.77 23.5308 -16.8568 77.6589 112.469 121.67 55.2644 114.162 -19.5424 PRESSAVG: 4792000 -20.1655 -8.27014 10.4793 -8.27017 23.1844 -8.70042 10.4793 -8.70039 -15.2639 GPRESSAVG: 4792000 -19.9363 -8.23104 10.2598 -8.06178 23.2735 -8.53537 10.8142 -8.74012 -15.3996 TIMING: 4792000 CPU: 12557.8, 0.00257247/step Wall: 12557.8, 0.00257247/step, 3.7215 hours remaining, 209.777344 MB of memory in use. ENERGY: 4792000 590.5198 1800.3476 1709.8813 94.7209 -212606.1156 18347.1594 0.0000 0.0000 34290.8232 -155772.6633 297.3878 -190063.4865 -155675.8014 298.6664 18.7953 50.2323 560150.3474 -4.0817 -4.0208 LDB: ============= START OF LOAD BALANCING ============== 12561.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 12561.7 LDB: =============== DONE WITH MIGRATION ================ 12561.7 LDB: ============= START OF LOAD BALANCING ============== 12562 LDB: Largest compute 5795 load 0.019528 is 16.3% of average load 0.119651 LDB: Average compute 0.001334 is 1.1% of average load 0.119651 LDB: TIME 12562 LOAD: AVG 0.119651 MAX 0.167308 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.066 MB LDB: TIME 12562 LOAD: AVG 0.119651 MAX 0.167308 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.141 MB LDB: TIME 12562 LOAD: AVG 0.119651 MAX 0.167308 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.141 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12562 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12562 PRESSURE: 4793000 17.301 -3.7229 3.34008 -3.72243 -2.52417 15.1333 3.33948 15.134 166.624 GPRESSURE: 4793000 102.514 26.8548 3.19958 -56.1987 3.82595 75.2455 1.61055 13.8 164.531 PRESSAVG: 4793000 -2.65223 -13.9243 2.07607 -13.9243 7.19291 -8.44589 2.07607 -8.44591 -4.84564 GPRESSAVG: 4793000 -2.75049 -13.9478 1.79531 -14.4404 7.05809 -8.25447 2.31685 -8.42678 -4.70562 TIMING: 4793000 CPU: 12560.4, 0.00259241/step Wall: 12560.4, 0.00259241/step, 3.74964 hours remaining, 208.378906 MB of memory in use. ENERGY: 4793000 587.5519 1788.5664 1718.2476 108.5979 -213064.9833 18518.4053 0.0000 0.0000 34580.3543 -155763.2599 299.8988 -190343.6143 -155662.1197 298.1737 60.4669 90.2901 562425.3370 -0.1017 -0.1327 PRESSURE: 4794000 -129.539 59.258 4.53232 59.2594 -175.342 -2.72692 4.53316 -2.72477 -119.387 GPRESSURE: 4794000 -107.796 86.7365 66.4084 133.208 -158.271 -17.3856 -31.9571 39.6444 -52.5913 PRESSAVG: 4794000 28.1708 -7.18966 23.7446 -7.18966 -21.5661 6.79316 23.7446 6.7932 -10.1832 GPRESSAVG: 4794000 27.9919 -7.1237 23.9796 -6.71966 -21.5672 6.455 23.3167 6.64992 -10.0222 TIMING: 4794000 CPU: 12562.9, 0.00257744/step Wall: 12562.9, 0.00257744/step, 3.72726 hours remaining, 208.851562 MB of memory in use. ENERGY: 4794000 648.4122 1762.4020 1727.6106 91.4384 -212579.5492 18130.7573 0.0000 0.0000 34426.2285 -155792.7001 298.5621 -190218.9286 -155697.0156 297.9134 -141.4226 -106.2193 559583.0207 -1.1928 -1.1992 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4795000 WRITING COORDINATES TO RESTART FILE AT STEP 4795000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4795000 -173.67 10.5189 -248.44 10.5187 149.885 144.551 -248.44 144.551 -36.6092 GPRESSURE: 4795000 -111.063 41.8249 -135.041 -18.6158 174.933 152.065 -277.228 166.272 -24.3489 PRESSAVG: 4795000 5.00868 3.32602 -15.417 3.32603 30.6168 13.9109 -15.417 13.9109 -28.9459 GPRESSAVG: 4795000 5.40349 3.69062 -15.8467 2.81969 30.333 14.458 -15.3026 13.9322 -28.9951 TIMING: 4795000 CPU: 12565.6, 0.0026597/step Wall: 12565.6, 0.0026597/step, 3.84548 hours remaining, 208.851562 MB of memory in use. ENERGY: 4795000 601.2530 1799.7339 1715.5373 108.4049 -212285.7296 18259.3963 0.0000 0.0000 34358.6456 -155442.7586 297.9760 -189801.4042 -155346.8706 298.4761 -20.1313 13.1735 561667.0522 2.2265 2.2471 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4795000 WRITING VELOCITIES TO RESTART FILE AT STEP 4795000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4796000 -45.5824 -123.043 -75.8246 -123.042 -131.209 186.14 -75.8241 186.139 62.3609 GPRESSURE: 4796000 -42.0086 -93.2463 -36.2355 -139.522 -60.6277 151.192 -47.5941 159.577 77.232 PRESSAVG: 4796000 -18.4188 -22.295 17.383 -22.295 -3.92227 -1.90195 17.3831 -1.90199 14.2132 GPRESSAVG: 4796000 -18.4325 -22.815 17.7455 -21.9474 -3.60263 -1.89574 17.3381 -2.11954 13.9551 TIMING: 4796000 CPU: 12568.2, 0.0025777/step Wall: 12568.2, 0.0025777/step, 3.72621 hours remaining, 208.851562 MB of memory in use. ENERGY: 4796000 589.1836 1815.8564 1719.8530 102.8056 -211992.9087 18114.2550 0.0000 0.0000 34479.9629 -155170.9922 299.0281 -189650.9551 -155080.5367 299.6743 -38.1436 -8.4681 561153.4803 -2.7093 -2.6933 LDB: ============= START OF LOAD BALANCING ============== 12572.1 LDB: ============== END OF LOAD BALANCING =============== 12572.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12572.1 LDB: ============= START OF LOAD BALANCING ============== 12572.4 LDB: Largest compute 5837 load 0.019867 is 16.6% of average load 0.119583 LDB: Average compute 0.001330 is 1.1% of average load 0.119583 LDB: TIME 12572.4 LOAD: AVG 0.119583 MAX 0.164479 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.121 MB LDB: TIME 12572.4 LOAD: AVG 0.119583 MAX 0.164479 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.324 MB LDB: TIME 12572.4 LOAD: AVG 0.119583 MAX 0.164479 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.324 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12572.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12572.4 PRESSURE: 4797000 -166.875 20.7724 24.3679 20.7708 -269.382 42.4751 24.3677 42.4744 -99.7377 GPRESSURE: 4797000 -122.279 100.101 27.5157 -0.605899 -260.737 23.4579 64.0073 54.5121 -56.8546 PRESSAVG: 4797000 -19.0636 -13.0891 6.5956 -13.0891 -1.79777 7.31622 6.59561 7.31627 40.9987 GPRESSAVG: 4797000 -19.1872 -12.5516 6.44419 -13.5399 -1.75329 7.36555 6.9144 7.32933 40.8652 TIMING: 4797000 CPU: 12570.8, 0.00258309/step Wall: 12570.8, 0.00258309/step, 3.73329 hours remaining, 209.425781 MB of memory in use. ENERGY: 4797000 608.3153 1790.6493 1729.8051 88.3427 -211820.6426 18018.5814 0.0000 0.0000 34527.5602 -155057.3885 299.4409 -189584.9488 -154961.9653 299.6646 -178.6648 -146.6236 563714.4148 6.7124 6.6416 PRESSURE: 4798000 -96.472 272.378 -75.7956 272.378 -289.022 37.2644 -75.7965 37.2638 -99.6014 GPRESSURE: 4798000 7.1385 263.332 -28.655 290.504 -290.843 90.4681 -83.4422 -5.17138 -111.208 PRESSAVG: 4798000 5.43518 4.47482 4.93611 4.47483 -18.1668 3.63798 4.93611 3.63793 4.45931 GPRESSAVG: 4798000 5.72999 4.43688 5.19603 4.73283 -18.6661 3.31316 4.70009 3.53663 4.45058 TIMING: 4798000 CPU: 12573.3, 0.00257237/step Wall: 12573.3, 0.00257237/step, 3.71707 hours remaining, 209.496094 MB of memory in use. ENERGY: 4798000 573.2871 1768.2559 1708.1053 102.7497 -211969.6474 18073.8104 0.0000 0.0000 34512.9213 -155230.5177 299.3140 -189743.4390 -155132.3093 299.3906 -161.6985 -131.6373 563153.7665 -2.7574 -2.8285 PRESSURE: 4799000 -129.137 -21.8154 156.153 -21.8155 95.0601 -84.1802 156.152 -84.1819 -174.963 GPRESSURE: 4799000 -98.1598 -35.7161 167.323 12.1066 121.54 -118.676 111.984 -59.3845 -144.18 PRESSAVG: 4799000 -12.4131 22.6248 -4.12205 22.6248 47.176 -8.53933 -4.12206 -8.5393 -11.0379 GPRESSAVG: 4799000 -13.1117 22.6632 -3.93733 22.5634 47.8033 -8.05793 -4.43667 -8.30176 -10.9706 TIMING: 4799000 CPU: 12575.9, 0.00256517/step Wall: 12575.9, 0.00256517/step, 3.70596 hours remaining, 209.496094 MB of memory in use. ENERGY: 4799000 590.2676 1758.3615 1698.1540 104.1600 -212155.5924 18141.0703 0.0000 0.0000 34643.9714 -155219.6076 300.4505 -189863.5790 -155120.2065 299.6647 -69.6800 -40.2664 562473.8316 7.9083 7.9070 PRESSURE: 4800000 226.64 -116.903 -45.4727 -116.904 39.5499 -11.9597 -45.4722 -11.9595 11.759 GPRESSURE: 4800000 244.435 -93.5146 65.9639 -70.9863 148.929 -27.9909 -130.018 -26.2874 -7.41722 PRESSAVG: 4800000 6.44313 -10.3854 22.4985 -10.3855 29.4732 -24.1725 22.4985 -24.1725 -29.3532 GPRESSAVG: 4800000 6.60776 -10.6295 22.4564 -10.245 29.1641 -24.7505 22.8113 -24.1263 -29.4514 TIMING: 4800000 CPU: 12578.5, 0.00257044/step Wall: 12578.5, 0.00257044/step, 3.71286 hours remaining, 209.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4800000 590.2502 1814.0408 1694.8026 93.9909 -212310.7160 18405.4678 0.0000 0.0000 34772.8905 -154939.2731 301.5685 -189712.1636 -154847.3341 300.2576 92.6495 128.6491 563107.8591 2.1877 2.1068 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4800000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4800000 WRITING COORDINATES TO RESTART FILE AT STEP 4800000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4800000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 12582.4 LDB: ============== END OF LOAD BALANCING =============== 12582.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12582.4 LDB: ============= START OF LOAD BALANCING ============== 12582.7 LDB: Largest compute 5837 load 0.020157 is 16.8% of average load 0.119631 LDB: Average compute 0.001328 is 1.1% of average load 0.119631 LDB: TIME 12582.7 LOAD: AVG 0.119631 MAX 0.166791 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.836 MB LDB: TIME 12582.7 LOAD: AVG 0.119631 MAX 0.166791 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.879 MB LDB: TIME 12582.7 LOAD: AVG 0.119631 MAX 0.166791 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.879 MB LDB: ============== END OF LOAD BALANCING =============== 12582.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12582.7 PRESSURE: 4801000 -127.819 45.6539 80.1803 45.6538 -163.466 -55.8128 80.1807 -55.8117 87.7767 GPRESSURE: 4801000 -108.424 -6.55822 25.3419 123.325 -60.2413 -42.1311 106.484 -31.024 63.6313 PRESSAVG: 4801000 6.88059 -8.5636 -4.89906 -8.56352 19.4026 -11.5838 -4.89908 -11.5838 -24.481 GPRESSAVG: 4801000 7.01415 -8.48239 -4.82657 -9.03275 19.2355 -10.9296 -4.74902 -11.4027 -24.3884 TIMING: 4801000 CPU: 12581.1, 0.00260975/step Wall: 12581.1, 0.00260975/step, 3.76891 hours remaining, 208.324219 MB of memory in use. ENERGY: 4801000 635.4592 1828.8330 1675.5255 91.1155 -211987.4094 18064.9980 0.0000 0.0000 34596.1222 -155095.3559 300.0355 -189691.4781 -155001.1422 299.9974 -67.8359 -35.0113 561324.7808 0.6007 0.6204 PRESSURE: 4802000 -111.971 86.875 -4.58947 86.8752 -31.2538 39.7019 -4.58953 39.7024 -60.6876 GPRESSURE: 4802000 -28.0842 55.9623 58.0232 56.0257 -2.57504 53.5492 -102.563 -37.2949 -75.3872 PRESSAVG: 4802000 -19.6237 4.07462 -35.7802 4.07459 -9.69838 -23.6199 -35.7803 -23.6199 33.8051 GPRESSAVG: 4802000 -19.5637 4.16262 -35.9225 4.72651 -9.88025 -23.9848 -35.6116 -23.483 34.0207 TIMING: 4802000 CPU: 12583.6, 0.00255663/step Wall: 12583.6, 0.00255663/step, 3.69149 hours remaining, 208.785156 MB of memory in use. ENERGY: 4802000 609.6411 1833.6207 1683.9261 99.4031 -212243.2759 18118.0170 0.0000 0.0000 34679.3912 -155219.2767 300.7577 -189898.6679 -155133.6735 299.7055 -67.9708 -35.3488 559266.0965 1.4943 1.5256 PRESSURE: 4803000 108.963 -103.332 -26.1315 -103.333 -10.6882 -36.0281 -26.1324 -36.0274 -38.6222 GPRESSURE: 4803000 127.83 -56.4735 28.2514 -87.1218 32.2422 -106.15 -33.8938 -39.4856 -12.8764 PRESSAVG: 4803000 16.7392 11.1724 -18.1426 11.1724 -25.171 -1.45991 -18.1426 -1.4599 14.3822 GPRESSAVG: 4803000 16.7765 11.0327 -17.9368 10.9684 -24.8123 -1.80359 -18.4569 -1.40243 14.1387 TIMING: 4803000 CPU: 12586.2, 0.00256884/step Wall: 12586.2, 0.00256884/step, 3.70841 hours remaining, 208.785156 MB of memory in use. ENERGY: 4803000 632.7691 1719.7593 1706.2294 95.5806 -212099.3377 18264.8378 0.0000 0.0000 34699.1583 -154981.0031 300.9291 -189680.1614 -154890.7787 300.0558 19.8841 49.0653 561389.9237 1.9835 2.0343 PRESSURE: 4804000 -23.3527 -48.7492 120.906 -48.7493 -246.077 -86.2126 120.906 -86.2121 -261.049 GPRESSURE: 4804000 -53.2763 -115.986 166.774 -4.72259 -214.608 -107.743 179.537 -77.4907 -150.301 PRESSAVG: 4804000 2.95184 -33.3529 17.1458 -33.3528 -18.1693 7.3413 17.1458 7.34128 15.27 GPRESSAVG: 4804000 2.70575 -32.9687 16.8345 -33.3534 -18.1009 7.66918 17.5568 6.99847 15.3889 TIMING: 4804000 CPU: 12588.8, 0.00256312/step Wall: 12588.8, 0.00256312/step, 3.69944 hours remaining, 208.804688 MB of memory in use. ENERGY: 4804000 614.6341 1769.4157 1695.5583 102.5386 -211855.1319 18014.3088 0.0000 0.0000 34589.5584 -155069.1180 299.9786 -189658.6764 -154974.2783 300.0695 -176.8263 -139.3953 563135.3741 0.0175 -0.0021 LDB: ============= START OF LOAD BALANCING ============== 12592.7 LDB: ============== END OF LOAD BALANCING =============== 12592.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12592.7 LDB: ============= START OF LOAD BALANCING ============== 12593 LDB: Largest compute 5837 load 0.021424 is 17.9% of average load 0.119618 LDB: Average compute 0.001334 is 1.1% of average load 0.119618 LDB: TIME 12593 LOAD: AVG 0.119618 MAX 0.166551 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.977 MB LDB: TIME 12593 LOAD: AVG 0.119618 MAX 0.166551 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.98 MB LDB: TIME 12593 LOAD: AVG 0.119618 MAX 0.166551 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.98 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12593 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12593 PRESSURE: 4805000 36.658 -52.177 -45.9437 -52.1762 -146.388 56.4449 -45.9432 56.4452 113.403 GPRESSURE: 4805000 78.2446 -6.34162 3.0506 -41.9583 -122.465 46.4778 -78.2712 22.6272 151.581 PRESSAVG: 4805000 -16.1079 -6.4357 -6.98109 -6.43573 -7.77174 -33.1922 -6.9811 -33.1922 33.246 GPRESSAVG: 4805000 -16.2152 -6.79165 -6.79736 -6.39967 -7.89093 -32.7154 -7.17328 -33.2656 33.3216 TIMING: 4805000 CPU: 12591.4, 0.00258337/step Wall: 12591.4, 0.00258337/step, 3.72794 hours remaining, 209.093750 MB of memory in use. ENERGY: 4805000 635.2153 1798.4527 1695.4770 104.7732 -212528.5139 18379.3544 0.0000 0.0000 34553.4344 -155361.8068 299.6653 -189915.2411 -155272.3023 299.5650 1.2243 35.7869 560448.0725 3.1221 3.0718 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4805000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4805000 WRITING COORDINATES TO RESTART FILE AT STEP 4805000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4805000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4806000 156.968 -123.629 19.1119 -123.629 5.14672 11.9746 19.1121 11.9738 -37.3431 GPRESSURE: 4806000 137.642 -155.079 -1.01867 -77.27 96.1349 -32.8363 54.6826 -44.0044 3.55498 PRESSAVG: 4806000 2.69296 -23.9144 -4.76148 -23.9143 -13.7181 22.486 -4.76149 22.4861 3.67905 GPRESSAVG: 4806000 2.96461 -23.4727 -4.78803 -24.2011 -13.7488 22.053 -4.74138 22.4376 3.27192 TIMING: 4806000 CPU: 12593.9, 0.0025885/step Wall: 12593.9, 0.0025885/step, 3.73463 hours remaining, 209.296875 MB of memory in use. ENERGY: 4806000 615.2636 1831.6003 1695.7349 92.3466 -212751.3096 18451.3400 0.0000 0.0000 34687.2057 -155377.8186 300.8254 -190065.0243 -155281.6877 298.8633 41.5907 79.1106 559874.0829 -2.4487 -2.5041 PRESSURE: 4807000 -73.9679 73.5813 229.247 73.5804 -109.885 -24.9174 229.246 -24.9141 -4.00088 GPRESSURE: 4807000 -65.3389 75.414 185.748 18.5604 -40.7183 29.8554 201.309 -31.2489 9.71541 PRESSAVG: 4807000 -0.673789 20.5929 23.382 20.5929 -3.60703 -0.575366 23.382 -0.575374 10.5248 GPRESSAVG: 4807000 -0.863183 20.7522 23.3184 20.7261 -3.55866 -0.0106283 23.4282 -1.03794 10.6333 TIMING: 4807000 CPU: 12596.5, 0.00256305/step Wall: 12596.5, 0.00256305/step, 3.6972 hours remaining, 209.296875 MB of memory in use. ENERGY: 4807000 616.4508 1789.9102 1706.1517 86.6936 -212091.6908 18154.0936 0.0000 0.0000 34461.8240 -155276.5670 298.8708 -189738.3909 -155192.6924 299.6680 -62.6178 -32.1139 561145.3084 2.0813 2.0705 PRESSURE: 4808000 140.83 -91.5682 108.186 -91.5688 -174.762 35.1151 108.186 35.1161 107.136 GPRESSURE: 4808000 163.166 -45.9988 179.634 -78.6296 -100.111 11.6302 120.691 18.9136 105.075 PRESSAVG: 4808000 23.6162 -3.61645 7.1327 -3.61647 -28.112 -13.4437 7.13265 -13.4438 23.4309 GPRESSAVG: 4808000 23.3661 -3.92596 7.52986 -3.60704 -28.2285 -13.7121 7.09197 -13.2735 23.7515 TIMING: 4808000 CPU: 12599.1, 0.00256351/step Wall: 12599.1, 0.00256351/step, 3.69715 hours remaining, 209.296875 MB of memory in use. ENERGY: 4808000 618.2006 1800.4534 1688.2217 102.1245 -212443.8473 18447.1773 0.0000 0.0000 34592.9469 -155194.7230 300.0080 -189787.6699 -155109.0796 300.3169 24.4014 56.0432 562852.7971 6.3117 6.2964 LDB: ============= START OF LOAD BALANCING ============== 12603 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 12603 LDB: =============== DONE WITH MIGRATION ================ 12603 LDB: ============= START OF LOAD BALANCING ============== 12603.3 LDB: Largest compute 5837 load 0.020336 is 17.0% of average load 0.119620 LDB: Average compute 0.001338 is 1.1% of average load 0.119620 LDB: TIME 12603.3 LOAD: AVG 0.11962 MAX 0.166493 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 210.004 MB LDB: TIME 12603.3 LOAD: AVG 0.11962 MAX 0.166493 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.004 MB LDB: TIME 12603.3 LOAD: AVG 0.11962 MAX 0.166493 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.004 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12603.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12603.3 PRESSURE: 4809000 101.389 14.043 -117.836 14.0439 328.972 -24.5759 -117.836 -24.5769 229.087 GPRESSURE: 4809000 123.39 2.9579 -6.83735 -1.59835 369.309 59.6595 -167.717 -22.4347 269.077 PRESSAVG: 4809000 15.733 -6.74176 25.1348 -6.74176 -35.249 -4.72596 25.1347 -4.72596 11.0756 GPRESSAVG: 4809000 16.0383 -6.86817 24.5589 -6.52908 -35.5297 -4.75604 24.9749 -4.47557 10.9251 TIMING: 4809000 CPU: 12601.7, 0.00258025/step Wall: 12601.7, 0.00258025/step, 3.72057 hours remaining, 208.562500 MB of memory in use. ENERGY: 4809000 618.9328 1808.8755 1708.2148 104.9885 -212685.5610 18387.0387 0.0000 0.0000 34446.9530 -155610.5576 298.7418 -190057.5106 -155517.5758 299.1680 219.8161 253.9257 558595.2714 -2.8135 -2.8554 PRESSURE: 4810000 -220.559 -18.1221 -55.1502 -18.1228 -210.503 55.7259 -55.1509 55.7271 -271.692 GPRESSURE: 4810000 -214.805 -79.7349 -65.5944 76.6858 -169.955 31.5486 -50.308 117.204 -229.952 PRESSAVG: 4810000 -41.1808 -4.93186 9.39135 -4.93185 0.282682 -3.05957 9.39142 -3.05956 44.7767 GPRESSAVG: 4810000 -41.6201 -4.71174 9.35678 -4.95189 0.571302 -3.02277 9.41597 -2.77352 44.9732 TIMING: 4810000 CPU: 12604.2, 0.00256843/step Wall: 12604.2, 0.00256843/step, 3.70282 hours remaining, 208.562500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4810000 642.8892 1794.7445 1707.7149 101.8549 -212054.8237 17998.2828 0.0000 0.0000 34386.7910 -155422.5464 298.2201 -189809.3375 -155327.1084 299.0311 -234.2512 -204.9040 562131.7568 1.2929 1.3081 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4810000 WRITING VELOCITIES TO RESTART FILE AT STEP 4810000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4810000 WRITING COORDINATES TO RESTART FILE AT STEP 4810000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4811000 230.117 21.1856 162.722 21.1855 25.3051 -47.1088 162.722 -47.1101 126.938 GPRESSURE: 4811000 323.125 37.7441 148.366 -0.355807 31.4118 -40.3487 193.862 20.0263 122.105 PRESSAVG: 4811000 27.5322 -20.6887 17.7577 -20.6887 -12.2419 5.85284 17.7576 5.85284 -35.8035 GPRESSAVG: 4811000 27.5933 -20.3053 18.0092 -20.5339 -12.3858 5.73997 17.8923 5.75804 -35.7371 TIMING: 4811000 CPU: 12606.9, 0.00263455/step Wall: 12606.9, 0.00263455/step, 3.79741 hours remaining, 208.562500 MB of memory in use. ENERGY: 4811000 598.6034 1815.0788 1703.6891 89.5985 -212743.6852 18446.8408 0.0000 0.0000 34452.2956 -155637.5789 298.7882 -190089.8746 -155542.7148 299.0385 127.4533 158.8808 560008.9185 -6.8377 -6.8432 PRESSURE: 4812000 202.767 7.6738 20.3434 7.67393 130.016 -64.0506 20.3435 -64.0509 15.9028 GPRESSURE: 4812000 225.185 -36.1201 -38.5826 8.28212 176.199 -84.6773 -17.446 -84.0274 38.449 PRESSAVG: 4812000 -23.957 7.96364 3.407 7.96364 23.5012 10.737 3.40699 10.737 26.982 GPRESSAVG: 4812000 -23.9563 7.12994 3.15707 8.16377 23.4917 11.003 3.7643 10.8592 26.5751 TIMING: 4812000 CPU: 12609.4, 0.00256642/step Wall: 12609.4, 0.00256642/step, 3.6985 hours remaining, 208.562500 MB of memory in use. ENERGY: 4812000 583.3031 1801.7751 1733.7560 111.3647 -212811.7976 18326.0619 0.0000 0.0000 34646.2137 -155609.3231 300.4699 -190255.5368 -155518.4328 298.7577 116.2286 146.6108 560454.7763 8.8421 8.7035 LDB: ============= START OF LOAD BALANCING ============== 12613.3 LDB: ============== END OF LOAD BALANCING =============== 12613.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12613.4 LDB: ============= START OF LOAD BALANCING ============== 12613.6 LDB: Largest compute 5838 load 0.020343 is 17.0% of average load 0.119578 LDB: Average compute 0.001336 is 1.1% of average load 0.119578 LDB: TIME 12613.6 LOAD: AVG 0.119578 MAX 0.170819 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.664 MB LDB: TIME 12613.6 LOAD: AVG 0.119578 MAX 0.170819 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.867 MB LDB: TIME 12613.6 LOAD: AVG 0.119578 MAX 0.170819 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.867 MB LDB: ============== END OF LOAD BALANCING =============== 12613.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12613.6 PRESSURE: 4813000 -10.5585 -55.7391 150 -55.7395 -45.5619 142.009 150.001 142.008 -235.97 GPRESSURE: 4813000 5.65387 -23.4834 133.93 -2.95737 -5.60774 131.519 236.113 85.5002 -184.824 PRESSAVG: 4813000 28.1065 -15.1 25.2033 -15.0999 1.37512 15.0682 25.2034 15.0683 -21.6849 GPRESSAVG: 4813000 27.8678 -14.54 25.7154 -15.4875 1.10478 14.9207 24.9476 14.9723 -21.5022 TIMING: 4813000 CPU: 12612, 0.00257733/step Wall: 12612, 0.00257733/step, 3.71351 hours remaining, 208.835938 MB of memory in use. ENERGY: 4813000 592.1615 1744.7682 1690.0171 101.5406 -212276.7312 18320.8831 0.0000 0.0000 34450.4661 -155376.8946 298.7723 -189827.3607 -155283.9488 298.6047 -97.3633 -61.5926 563076.3913 2.5989 2.4901 PRESSURE: 4814000 251.057 7.42026 111.357 7.42057 163.391 -57.4023 111.356 -57.4042 -170.672 GPRESSURE: 4814000 251.788 -24.4339 122.423 -19.9816 191.088 -72.2381 131.821 -72.5961 -89.0038 PRESSAVG: 4814000 22.2019 -2.71746 10.5731 -2.71743 -14.8143 21.7922 10.5731 21.7921 -2.25123 GPRESSAVG: 4814000 22.4451 -3.15624 10.0674 -2.81225 -14.4223 22.2283 10.6224 21.4464 -2.71092 TIMING: 4814000 CPU: 12614.6, 0.00256791/step Wall: 12614.6, 0.00256791/step, 3.69921 hours remaining, 209.242188 MB of memory in use. ENERGY: 4814000 596.6328 1794.2787 1719.0820 103.6618 -211977.5594 18185.0230 0.0000 0.0000 34701.6146 -154877.2665 300.9504 -189578.8811 -154778.1903 299.9277 81.2590 117.9574 561156.1768 1.7121 1.7707 PRESSURE: 4815000 -99.9996 27.5422 12.6789 27.5431 87.1756 -108.363 12.6798 -108.364 -79.5852 GPRESSURE: 4815000 -97.068 100.187 37.7513 -40.4321 137.596 -94.2248 -13.2275 -156.39 -28.7455 PRESSAVG: 4815000 -13.6611 5.61357 8.83031 5.61357 -6.66283 9.78536 8.8303 9.78536 32.5663 GPRESSAVG: 4815000 -13.7652 5.38716 9.35007 6.07675 -7.02963 9.59387 8.55033 9.78293 32.8664 TIMING: 4815000 CPU: 12617.1, 0.00256751/step Wall: 12617.1, 0.00256751/step, 3.69792 hours remaining, 209.242188 MB of memory in use. ENERGY: 4815000 597.5703 1777.3531 1717.4370 98.4098 -212087.9844 18283.5452 0.0000 0.0000 34396.4420 -155217.2270 298.3038 -189613.6690 -155119.9780 300.0628 -30.8031 3.9276 562308.6715 4.0808 4.0238 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4815000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4815000 WRITING COORDINATES TO RESTART FILE AT STEP 4815000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4815000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4816000 20.6857 -19.4177 159.366 -19.4174 -189.885 -81.8486 159.368 -81.8492 -15.6471 GPRESSURE: 4816000 35.0175 -23.3764 133.569 -52.5335 -146.824 -86.0088 149.462 -83.2788 33.2245 PRESSAVG: 4816000 2.43537 -27.8731 11.506 -27.8732 5.22781 -10.6623 11.5059 -10.6624 5.93307 GPRESSAVG: 4816000 2.47286 -27.7112 11.4826 -28.2994 5.17006 -10.118 11.8036 -10.2069 5.91787 TIMING: 4816000 CPU: 12619.7, 0.00260479/step Wall: 12619.7, 0.00260479/step, 3.7509 hours remaining, 209.367188 MB of memory in use. ENERGY: 4816000 590.7988 1791.9692 1706.1226 110.9122 -212091.8258 18268.7322 0.0000 0.0000 34390.0253 -155233.2655 298.2481 -189623.2908 -155138.7995 299.2896 -61.6154 -26.1941 564408.3065 4.5321 4.5203 LDB: ============= START OF LOAD BALANCING ============== 12623.7 LDB: ============== END OF LOAD BALANCING =============== 12623.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12623.7 LDB: ============= START OF LOAD BALANCING ============== 12623.9 LDB: Largest compute 5795 load 0.019137 is 16.0% of average load 0.119635 LDB: Average compute 0.001335 is 1.1% of average load 0.119635 LDB: TIME 12623.9 LOAD: AVG 0.119635 MAX 0.172262 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.555 MB LDB: TIME 12623.9 LOAD: AVG 0.119635 MAX 0.172262 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.758 MB LDB: TIME 12623.9 LOAD: AVG 0.119635 MAX 0.172262 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.758 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12623.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12623.9 PRESSURE: 4817000 -8.08682 107.701 -29.2744 107.702 -35.318 89.7841 -29.274 89.7841 -50.7713 GPRESSURE: 4817000 14.8531 112.196 -59.4995 67.5473 12.3694 181.785 9.73065 42.8794 -35.9263 PRESSAVG: 4817000 0.0574202 -9.88593 11.6836 -9.88595 16.2508 -2.75933 11.6836 -2.75931 -27.2977 GPRESSAVG: 4817000 0.16112 -10.0861 11.3661 -9.45411 16.3857 -2.95933 11.7035 -2.6753 -27.466 TIMING: 4817000 CPU: 12622.3, 0.00258351/step Wall: 12622.3, 0.00258351/step, 3.71953 hours remaining, 206.839844 MB of memory in use. ENERGY: 4817000 595.2612 1778.9304 1706.7662 103.0128 -211918.5232 18070.0730 0.0000 0.0000 34483.5044 -155180.9754 299.0588 -189664.4797 -155084.2896 299.4024 -31.3920 -2.9013 562958.8140 -3.6632 -3.6397 PRESSURE: 4818000 -385.841 -74.9608 -3.72018 -74.9624 -3.51057 141.862 -3.72099 141.862 -159.916 GPRESSURE: 4818000 -322.447 -104.802 24.312 -137.081 38.7971 153.324 -55.3974 155.085 -162.578 PRESSAVG: 4818000 -41.0282 -14.7428 22.9818 -14.7428 20.5304 5.40368 22.9818 5.4037 11.2554 GPRESSAVG: 4818000 -41.2429 -14.6922 23.1429 -15.2328 20.5641 5.48267 22.7493 4.95204 11.4418 TIMING: 4818000 CPU: 12624.9, 0.00256762/step Wall: 12624.9, 0.00256762/step, 3.69595 hours remaining, 207.042969 MB of memory in use. ENERGY: 4818000 624.5029 1717.1823 1698.9407 94.1457 -212043.1392 18164.9177 0.0000 0.0000 34311.6650 -155431.7849 297.5686 -189743.4499 -155343.7251 299.3116 -183.0892 -148.7426 565078.7547 -3.0808 -3.0790 PRESSURE: 4819000 345.785 -43.1196 -39.4119 -43.1185 30.516 -158.529 -39.4131 -158.528 9.73125 GPRESSURE: 4819000 377.406 -107.315 -23.1832 37.7258 30.0802 -187.763 -96.6581 -97.7309 73.3443 PRESSAVG: 4819000 -6.82583 -17.8079 1.36692 -17.808 -13.5027 20.7028 1.36689 20.7028 27.3826 GPRESSAVG: 4819000 -6.69529 -17.5659 1.29047 -18.5352 -13.6351 20.202 1.17183 20.8578 27.5866 TIMING: 4819000 CPU: 12627.5, 0.00257991/step Wall: 12627.5, 0.00257991/step, 3.71292 hours remaining, 207.246094 MB of memory in use. ENERGY: 4819000 606.5547 1738.4305 1732.3169 117.8575 -212274.1630 18362.9563 0.0000 0.0000 34506.4694 -155209.5777 299.2580 -189716.0471 -155116.3411 299.3268 128.6774 160.2768 561790.1669 2.3513 2.4188 PRESSURE: 4820000 -63.8074 85.7201 -98.9167 85.7203 -248.783 45.2352 -98.9152 45.235 -11.5209 GPRESSURE: 4820000 3.77635 141.126 -139.522 79.058 -198.466 24.6108 -149.754 93.4644 -36.6274 PRESSAVG: 4820000 32.5711 27.5893 -28.6785 27.5893 8.16816 -27.2583 -28.6785 -27.2583 -36.0788 GPRESSAVG: 4820000 32.6496 27.4728 -28.7656 28.3988 8.30925 -27.1105 -28.4858 -27.2013 -36.3388 TIMING: 4820000 CPU: 12630, 0.00257222/step Wall: 12630, 0.00257222/step, 3.70113 hours remaining, 207.246094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4820000 623.9262 1767.6677 1699.0870 94.9059 -211981.0425 18188.7341 0.0000 0.0000 34634.6106 -154972.1110 300.3693 -189606.7216 -154878.1485 299.4591 -108.0371 -77.1056 563097.8196 1.5535 1.5400 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4820000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4820000 WRITING COORDINATES TO RESTART FILE AT STEP 4820000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4820000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 12634 LDB: ============== END OF LOAD BALANCING =============== 12634 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12634 LDB: ============= START OF LOAD BALANCING ============== 12634.2 LDB: Largest compute 5795 load 0.018896 is 15.8% of average load 0.119679 LDB: Average compute 0.001334 is 1.1% of average load 0.119679 LDB: TIME 12634.3 LOAD: AVG 0.119679 MAX 0.169674 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.066 MB LDB: TIME 12634.3 LOAD: AVG 0.119679 MAX 0.169674 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.168 MB LDB: TIME 12634.3 LOAD: AVG 0.119679 MAX 0.169674 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.168 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12634.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12634.3 PRESSURE: 4821000 -30.4916 30.7461 -34.3068 30.7458 61.2651 113.244 -34.3077 113.244 1.6975 GPRESSURE: 4821000 -34.0098 -17.8764 -88.7945 118.691 106.792 156.957 66.5966 46.5111 52.249 PRESSAVG: 4821000 -38.7807 11.0237 7.85024 11.0237 7.32631 1.41682 7.85026 1.41683 34.7441 GPRESSAVG: 4821000 -38.4458 10.8554 7.83879 11.0394 7.50219 1.49312 7.8446 1.70641 34.4375 TIMING: 4821000 CPU: 12632.7, 0.0026111/step Wall: 12632.7, 0.0026111/step, 3.75636 hours remaining, 207.042969 MB of memory in use. ENERGY: 4821000 584.6778 1748.1430 1721.6222 96.7054 -212535.9958 18358.3293 0.0000 0.0000 34724.2160 -155302.3022 301.1464 -190026.5182 -155205.3838 299.9325 10.8237 41.6771 561200.7619 1.0966 1.1646 PRESSURE: 4822000 -162.909 120.069 152.652 120.069 -312.367 -29.8848 152.653 -29.8831 -253.472 GPRESSURE: 4822000 -137.647 151.33 139.653 165.116 -269.275 -40.0921 97.8817 -31.1605 -240.949 PRESSAVG: 4822000 -0.802547 24.9963 0.524334 24.9963 13.4994 -9.14939 0.524295 -9.1494 -19.229 GPRESSAVG: 4822000 -0.997426 25.0012 0.628035 25.5822 13.4523 -9.05015 0.715208 -9.13164 -19.1379 TIMING: 4822000 CPU: 12635.2, 0.00257876/step Wall: 12635.2, 0.00257876/step, 3.70912 hours remaining, 207.335938 MB of memory in use. ENERGY: 4822000 607.3779 1807.6508 1736.2699 99.3537 -211714.4075 17909.3179 0.0000 0.0000 34490.4557 -155063.9816 299.1191 -189554.4373 -154973.0837 299.6969 -242.9163 -215.9568 562811.6523 -2.1774 -2.2277 PRESSURE: 4823000 68.2917 -36.3073 -74.3629 -36.3058 236.291 11.1572 -74.3625 11.1592 276.896 GPRESSURE: 4823000 89.4318 -49.6943 -67.1809 -5.98844 257.083 124.608 -58.9107 -69.4842 325.043 PRESSAVG: 4823000 19.19 -6.62093 -29.9545 -6.62092 8.80339 -15.7577 -29.9545 -15.7577 -4.28641 GPRESSAVG: 4823000 19.1708 -6.4134 -29.8649 -6.88458 8.78798 -16.0268 -29.8944 -15.7212 -4.31176 TIMING: 4823000 CPU: 12637.8, 0.00257565/step Wall: 12637.8, 0.00257565/step, 3.70392 hours remaining, 207.335938 MB of memory in use. ENERGY: 4823000 612.4809 1773.9675 1732.0884 102.4996 -212403.8591 18573.4150 0.0000 0.0000 34767.7135 -154841.6942 301.5236 -189609.4077 -154745.8555 300.1733 193.8263 223.8528 560925.5099 7.9023 7.8823 PRESSURE: 4824000 86.4485 -225.441 -144.777 -225.441 -88.2528 -51.6027 -144.776 -51.6019 68.6924 GPRESSURE: 4824000 106.465 -165.849 -187.876 -125.08 -50.6013 -57.0423 -110.22 -46.1393 108.52 PRESSAVG: 4824000 18.7215 -21.9425 -5.43782 -21.9425 10.1386 -3.83338 -5.43782 -3.83341 -14.7335 GPRESSAVG: 4824000 18.7381 -22.3083 -5.61133 -21.9249 10.1255 -3.66325 -5.63225 -4.39038 -14.8294 TIMING: 4824000 CPU: 12640.4, 0.0025744/step Wall: 12640.4, 0.0025744/step, 3.70141 hours remaining, 207.335938 MB of memory in use. ENERGY: 4824000 580.9005 1727.4347 1717.3859 98.5076 -212461.8492 18285.1341 0.0000 0.0000 34647.0479 -155405.4384 300.4772 -190052.4863 -155313.9841 300.0882 22.2960 54.7943 560566.9230 4.7089 4.6780 LDB: ============= START OF LOAD BALANCING ============== 12644.3 LDB: ============== END OF LOAD BALANCING =============== 12644.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12644.3 LDB: ============= START OF LOAD BALANCING ============== 12644.6 LDB: Largest compute 5795 load 0.019473 is 16.3% of average load 0.119551 LDB: Average compute 0.001334 is 1.1% of average load 0.119551 LDB: TIME 12644.6 LOAD: AVG 0.119551 MAX 0.168891 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.078 MB LDB: TIME 12644.6 LOAD: AVG 0.119551 MAX 0.168891 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.098 MB LDB: TIME 12644.6 LOAD: AVG 0.119551 MAX 0.168891 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.098 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12644.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12644.6 PRESSURE: 4825000 -67.8371 -52.944 59.5881 -52.9448 -143.582 -190.911 59.588 -190.912 -92.3475 GPRESSURE: 4825000 1.66703 -44.7862 61.534 -43.2222 -172.299 -232.673 61.6417 -206.694 -29.7413 PRESSAVG: 4825000 -7.07137 0.987333 -12.9923 0.987337 -6.27339 24.3576 -12.9924 24.3576 11.8758 GPRESSAVG: 4825000 -6.82396 1.0793 -13.0769 1.11941 -6.25576 24.4954 -12.791 24.2896 11.7344 TIMING: 4825000 CPU: 12643, 0.00258357/step Wall: 12643, 0.00258357/step, 3.71388 hours remaining, 208.878906 MB of memory in use. ENERGY: 4825000 620.5047 1815.4337 1721.9072 93.6411 -212187.7888 18036.4378 0.0000 0.0000 34720.8586 -155179.0058 301.1173 -189899.8644 -155084.6523 299.1495 -101.2556 -66.7912 560911.2879 -0.4896 -0.4484 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4825000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4825000 WRITING COORDINATES TO RESTART FILE AT STEP 4825000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4825000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4826000 -86.3227 -78.947 -116.03 -78.9491 -148.739 -79.7031 -116.03 -79.7039 -27.3456 GPRESSURE: 4826000 -19.0478 -32.2953 -126.072 -149.091 -128.238 76.7518 -149.71 -178.832 -8.66162 PRESSAVG: 4826000 -8.46546 17.1564 -36.9836 17.1565 -5.70355 -6.86964 -36.9836 -6.86963 8.67324 GPRESSAVG: 4826000 -8.63779 17.0002 -36.5159 16.9844 -5.64184 -7.26671 -37.4942 -6.86717 8.49292 TIMING: 4826000 CPU: 12645.6, 0.00264161/step Wall: 12645.6, 0.00264161/step, 3.79658 hours remaining, 209.273438 MB of memory in use. ENERGY: 4826000 648.0289 1829.3663 1727.5974 102.8617 -212318.3776 18329.1174 0.0000 0.0000 34505.0814 -155176.3244 299.2460 -189681.4058 -155092.0654 299.7826 -87.4691 -51.9823 562903.1939 -1.8319 -1.9289 PRESSURE: 4827000 78.445 103.077 148.557 103.077 -22.5932 -69.9002 148.556 -69.9014 24.3325 GPRESSURE: 4827000 97.1638 22.1919 111.491 133.041 -10.8281 48.2682 137.115 -57.2613 90.2902 PRESSAVG: 4827000 21.104 31.3823 -21.7025 31.3823 3.06625 -17.0199 -21.7025 -17.0199 -19.6621 GPRESSAVG: 4827000 20.9298 31.7333 -22.1336 31.0369 3.13243 -16.6629 -21.6868 -16.7292 -19.4625 TIMING: 4827000 CPU: 12648.2, 0.00256668/step Wall: 12648.2, 0.00256668/step, 3.68818 hours remaining, 209.273438 MB of memory in use. ENERGY: 4827000 627.0602 1770.1136 1712.3821 110.7365 -212502.0857 18261.7906 0.0000 0.0000 34466.0575 -155553.9453 298.9075 -190020.0028 -155462.8012 299.1323 26.7281 58.8753 560929.5860 1.5027 1.5333 PRESSURE: 4828000 -227.08 107.641 -3.34983 107.642 -172.174 133.803 -3.35043 133.804 -68.2489 GPRESSURE: 4828000 -195.674 57.9226 -24.1413 102.114 -164.217 138.528 68.2717 148.253 -9.16865 PRESSAVG: 4828000 -17.965 8.0343 -4.56706 8.03428 29.0528 10.8292 -4.56709 10.8292 -0.401026 GPRESSAVG: 4828000 -17.7442 7.49167 -4.89622 8.96889 28.8245 10.6156 -3.90022 10.7188 -0.330897 TIMING: 4828000 CPU: 12650.7, 0.00257152/step Wall: 12650.7, 0.00257152/step, 3.69442 hours remaining, 209.273438 MB of memory in use. ENERGY: 4828000 589.2613 1783.0932 1719.9513 101.8188 -212158.0751 17975.8235 0.0000 0.0000 34338.2232 -155649.9039 297.7989 -189988.1271 -155561.2785 298.5599 -155.8341 -123.0199 561542.4427 3.5623 3.5831 LDB: ============= START OF LOAD BALANCING ============== 12654.7 LDB: ============== END OF LOAD BALANCING =============== 12654.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12654.7 LDB: ============= START OF LOAD BALANCING ============== 12654.9 LDB: Largest compute 5795 load 0.019150 is 16.0% of average load 0.119709 LDB: Average compute 0.001324 is 1.1% of average load 0.119709 LDB: TIME 12654.9 LOAD: AVG 0.119709 MAX 0.171969 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.324 MB LDB: TIME 12654.9 LOAD: AVG 0.119709 MAX 0.171969 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.324 MB LDB: TIME 12654.9 LOAD: AVG 0.119709 MAX 0.171969 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.324 MB LDB: ============== END OF LOAD BALANCING =============== 12654.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12654.9 PRESSURE: 4829000 23.6432 -124.9 44.1691 -124.902 -213.328 22.4872 44.1686 22.489 -158.572 GPRESSURE: 4829000 30.5408 -62.7055 12.4387 -38.1922 -175.453 45.0112 67.823 -32.7946 -106.611 PRESSAVG: 4829000 -24.3684 33.9683 1.49191 33.9683 30.1676 -8.52878 1.49196 -8.52877 10.0113 GPRESSAVG: 4829000 -24.5495 34.3078 1.78536 33.4568 30.1746 -8.71127 1.17298 -8.38346 9.7466 TIMING: 4829000 CPU: 12653.3, 0.00259179/step Wall: 12653.3, 0.00259179/step, 3.72281 hours remaining, 208.691406 MB of memory in use. ENERGY: 4829000 569.9023 1739.4082 1693.1427 92.4170 -212162.8205 17959.2738 0.0000 0.0000 34592.9552 -155515.7212 300.0080 -190108.6764 -155422.3516 298.9633 -116.0853 -83.8410 562274.1897 5.2701 5.1239 PRESSURE: 4830000 60.605 -65.7196 -160.295 -65.7197 106.666 -166.499 -160.295 -166.498 -188.554 GPRESSURE: 4830000 153.648 -120.481 -108.107 -46.9447 85.1137 -102.979 -133.969 -151.13 -164.403 PRESSAVG: 4830000 -9.91192 18.4633 -2.2673 18.4633 30.2607 24.5296 -2.26729 24.5296 -2.49554 GPRESSAVG: 4830000 -9.82337 18.2808 -2.06047 18.8537 30.0223 24.6836 -2.46538 24.4854 -2.34452 TIMING: 4830000 CPU: 12655.9, 0.00257032/step Wall: 12655.9, 0.00257032/step, 3.69126 hours remaining, 209.242188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4830000 586.7500 1705.7320 1720.3055 103.5665 -212448.8983 18436.1370 0.0000 0.0000 34045.9073 -155850.4999 295.2638 -189896.4072 -155756.8061 297.8763 -7.0942 24.7861 563994.8787 5.9511 5.9515 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4830000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4830000 WRITING COORDINATES TO RESTART FILE AT STEP 4830000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4830000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4831000 121.458 -69.939 -123.38 -69.9397 -104.405 106.896 -123.38 106.898 -0.813687 GPRESSURE: 4831000 176.68 -69.905 -150.966 101.799 -102.704 103.868 -80.4601 85.6681 35.8479 PRESSAVG: 4831000 -23.4789 -23.0592 -37.4069 -23.0592 13.1647 -1.46094 -37.4069 -1.46091 -5.00352 GPRESSAVG: 4831000 -23.3483 -22.5502 -37.9695 -23.6133 13.2953 -1.26856 -37.1379 -1.44037 -5.31597 TIMING: 4831000 CPU: 12658.5, 0.00260681/step Wall: 12658.5, 0.00260681/step, 3.74294 hours remaining, 209.242188 MB of memory in use. ENERGY: 4831000 624.3918 1829.2788 1715.1932 97.1448 -212480.5590 18301.0197 0.0000 0.0000 34325.8383 -155587.6924 297.6915 -189913.5307 -155494.1603 298.0952 5.4131 36.6080 561877.2663 -5.1059 -5.1230 PRESSURE: 4832000 71.9213 -180.896 17.409 -180.897 98.5668 -26.125 17.4093 -26.1251 -58.353 GPRESSURE: 4832000 58.2631 -38.0017 48.2306 -181.42 95.5733 16.6702 0.175111 -31.8904 44.247 PRESSAVG: 4832000 30.4456 -3.82344 20.0917 -3.82345 -29.022 -2.90834 20.0917 -2.90837 19.8509 GPRESSAVG: 4832000 30.5168 -3.47536 20.3444 -3.8819 -29.0815 -2.59417 20.2395 -2.9568 19.8979 TIMING: 4832000 CPU: 12661.1, 0.0025789/step Wall: 12661.1, 0.0025789/step, 3.70215 hours remaining, 209.242188 MB of memory in use. ENERGY: 4832000 573.6381 1777.4659 1710.9350 99.4689 -212901.3531 18359.7142 0.0000 0.0000 34606.6107 -155773.5203 300.1265 -190380.1309 -155674.6295 298.4284 37.3784 66.0278 560996.1427 7.0915 7.1111 LDB: ============= START OF LOAD BALANCING ============== 12665 LDB: ============== END OF LOAD BALANCING =============== 12665 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12665 LDB: ============= START OF LOAD BALANCING ============== 12665.3 LDB: Largest compute 5795 load 0.017686 is 14.8% of average load 0.119584 LDB: Average compute 0.001335 is 1.1% of average load 0.119584 LDB: TIME 12665.3 LOAD: AVG 0.119584 MAX 0.169736 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.383 MB LDB: TIME 12665.3 LOAD: AVG 0.119584 MAX 0.169736 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.383 MB LDB: TIME 12665.3 LOAD: AVG 0.119584 MAX 0.169736 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.383 MB LDB: ============== END OF LOAD BALANCING =============== 12665.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12665.3 PRESSURE: 4833000 132.655 -57.543 -59.3422 -57.5428 -164.877 -115.706 -59.3429 -115.706 228.485 GPRESSURE: 4833000 65.5188 -15.087 -57.3552 -46.7649 -46.0757 -115.177 -1.26653 -113.662 265.794 PRESSAVG: 4833000 18.5726 -43.0048 4.8858 -43.0048 -10.9208 -7.60302 4.88584 -7.60295 10.5526 GPRESSAVG: 4833000 18.4095 -43.3887 4.99238 -42.8302 -11.0143 -7.45395 5.27505 -7.2464 10.543 TIMING: 4833000 CPU: 12663.7, 0.00257561/step Wall: 12663.7, 0.00257561/step, 3.69672 hours remaining, 207.781250 MB of memory in use. ENERGY: 4833000 565.1336 1841.3352 1707.0364 98.7670 -212565.4373 18463.2482 0.0000 0.0000 34264.0959 -155625.8211 297.1560 -189889.9170 -155531.6739 298.3731 65.4207 95.0791 562720.6347 6.0681 5.9794 PRESSURE: 4834000 -244.309 -55.8844 133.057 -55.8841 -81.1762 -17.4951 133.058 -17.4961 -131.398 GPRESSURE: 4834000 -205.014 -37.6041 127.244 -58.9328 -77.0603 -14.2622 118.906 -71.6937 -73.0087 PRESSAVG: 4834000 -5.533 -21.4389 -10.8803 -21.4389 -1.25015 -1.77534 -10.8803 -1.77531 6.96187 GPRESSAVG: 4834000 -5.56836 -21.6274 -10.996 -21.1052 -1.25773 -1.99287 -11.1496 -2.40887 7.11319 TIMING: 4834000 CPU: 12666.2, 0.00256801/step Wall: 12666.2, 0.00256801/step, 3.6851 hours remaining, 207.984375 MB of memory in use. ENERGY: 4834000 651.5866 1798.1075 1701.0734 99.6677 -212667.2634 18286.6177 0.0000 0.0000 34438.0354 -155692.1750 298.6645 -190130.2104 -155601.6230 298.4101 -152.2946 -118.3611 561951.8280 0.0596 0.0957 PRESSURE: 4835000 -203.729 -6.93288 15.557 -6.93278 -5.95177 -72.5365 15.5566 -72.5373 -91.3448 GPRESSURE: 4835000 -176.533 -3.65512 52.2921 -40.0039 1.47581 -17.144 70.3508 -45.5167 -20.658 PRESSAVG: 4835000 -29.2354 14.2284 4.71539 14.2284 33.3552 0.0417633 4.71536 0.0417869 17.94 GPRESSAVG: 4835000 -29.2122 14.7688 4.55595 13.1954 33.2778 -0.0653143 4.64419 0.60262 17.9709 TIMING: 4835000 CPU: 12668.8, 0.00257323/step Wall: 12668.8, 0.00257323/step, 3.69187 hours remaining, 207.984375 MB of memory in use. ENERGY: 4835000 632.4611 1800.7167 1713.6173 107.9619 -212575.1648 18218.3673 0.0000 0.0000 34217.9642 -155884.0764 296.7559 -190102.0406 -155794.4866 298.2093 -100.3420 -65.2384 561483.5961 7.3532 7.3455 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4835000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4835000 WRITING COORDINATES TO RESTART FILE AT STEP 4835000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4835000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4836000 -136.293 65.6604 -37.7438 65.6604 351.206 155.507 -37.7437 155.508 257.954 GPRESSURE: 4836000 -98.6958 27.5249 -8.13252 83.5636 376.27 232.378 -80.3952 99.2793 284.341 PRESSAVG: 4836000 -4.1013 8.60625 -16.1097 8.60625 6.02302 7.3006 -16.1097 7.30056 12.6536 GPRESSAVG: 4836000 -4.30285 8.15419 -16.3089 9.34252 6.39326 7.15343 -15.6341 7.06664 12.5488 TIMING: 4836000 CPU: 12671.7, 0.00288739/step Wall: 12671.7, 0.00288739/step, 4.14179 hours remaining, 208.109375 MB of memory in use. ENERGY: 4836000 600.6507 1793.5695 1727.9373 102.1083 -213092.1487 18595.3191 0.0000 0.0000 34406.8727 -155865.6912 298.3942 -190272.5639 -155774.1125 297.5695 157.6223 187.3049 559530.4849 4.8585 4.8797 LDB: ============= START OF LOAD BALANCING ============== 12675.6 LDB: ============== END OF LOAD BALANCING =============== 12675.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12675.6 LDB: ============= START OF LOAD BALANCING ============== 12675.9 LDB: Largest compute 5837 load 0.017673 is 14.8% of average load 0.119648 LDB: Average compute 0.001337 is 1.1% of average load 0.119648 LDB: TIME 12675.9 LOAD: AVG 0.119648 MAX 0.167923 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 210.746 MB LDB: TIME 12675.9 LOAD: AVG 0.119648 MAX 0.167923 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.809 MB LDB: TIME 12675.9 LOAD: AVG 0.119648 MAX 0.167923 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.809 MB LDB: ============== END OF LOAD BALANCING =============== 12675.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12675.9 PRESSURE: 4837000 -209.019 145.717 26.1833 145.716 -120.298 47.7648 26.1842 47.7643 -73.5747 GPRESSURE: 4837000 -146.454 48.5632 114.272 162.875 -48.0973 -55.9377 38.3199 69.2152 -105.314 PRESSAVG: 4837000 -23.9933 6.13694 -0.896453 6.13695 13.5665 20.3443 -0.896451 20.3443 6.65669 GPRESSAVG: 4837000 -24.0023 6.1553 -0.862546 5.95752 13.2415 20.201 -1.30761 19.9261 6.75173 TIMING: 4837000 CPU: 12674.3, 0.00258538/step Wall: 12674.3, 0.00258538/step, 3.70787 hours remaining, 208.953125 MB of memory in use. ENERGY: 4837000 599.8368 1777.0285 1703.0483 105.6249 -212617.3491 18213.3811 0.0000 0.0000 34432.7441 -155785.6854 298.6186 -190218.4295 -155692.0673 298.1055 -134.2974 -99.9554 561806.1015 -1.2567 -1.3363 PRESSURE: 4838000 17.3218 -47.6622 123.8 -47.6624 -97.2406 95.3259 123.799 95.325 -48.7854 GPRESSURE: 4838000 62.7919 -142.79 50.794 -12.2591 -97.717 45.8196 54.1425 117.941 15.0874 PRESSAVG: 4838000 12.1509 -12.6204 2.70663 -12.6204 -49.8645 11.7464 2.70662 11.7464 46.653 GPRESSAVG: 4838000 12.1125 -12.5271 2.85453 -12.9125 -50.0227 11.8157 2.68868 11.9481 46.7292 TIMING: 4838000 CPU: 12676.9, 0.00256548/step Wall: 12676.9, 0.00256548/step, 3.67861 hours remaining, 208.953125 MB of memory in use. ENERGY: 4838000 603.1556 1824.5847 1694.7600 104.4821 -212187.4405 18284.1730 0.0000 0.0000 34338.8257 -155337.4596 297.8041 -189676.2852 -155245.5166 298.6679 -42.9014 -6.6126 563491.2933 2.9798 2.9397 PRESSURE: 4839000 -62.7539 -23.9728 26.9826 -23.9733 164.334 26.3248 26.9822 26.3262 97.4593 GPRESSURE: 4839000 -26.0763 5.00337 -16.3281 -16.2408 242.73 54.7133 85.8822 30.0666 93.622 PRESSAVG: 4839000 -28.9953 9.15082 22.5104 9.15084 23.692 -2.39113 22.5103 -2.39107 14.5546 GPRESSAVG: 4839000 -29.0316 9.00504 22.6327 9.44543 23.6676 -2.52711 22.6768 -2.30262 14.7169 TIMING: 4839000 CPU: 12679.4, 0.00256489/step Wall: 12679.4, 0.00256489/step, 3.67705 hours remaining, 208.953125 MB of memory in use. ENERGY: 4839000 615.9897 1793.7949 1709.7981 117.3783 -212273.1881 18267.1045 0.0000 0.0000 34691.2165 -155077.9060 300.8602 -189769.1225 -154984.2100 300.1756 66.3466 103.4252 560963.3020 3.0838 3.1176 PRESSURE: 4840000 -8.67932 81.1188 -10.0865 81.1174 -166.955 201.126 -10.0875 201.125 -175.611 GPRESSURE: 4840000 15.2339 28.2169 -62.3304 48.0889 -112.655 156.091 12.7763 217.637 -153.617 PRESSAVG: 4840000 -5.34789 6.99051 -9.31644 6.99056 27.1214 -20.3445 -9.31648 -20.3445 -18.0842 GPRESSAVG: 4840000 -5.40821 7.0329 -9.72901 6.72959 26.9545 -20.0894 -8.74578 -20.7375 -18.1098 TIMING: 4840000 CPU: 12682, 0.00258421/step Wall: 12682, 0.00258421/step, 3.70403 hours remaining, 208.953125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4840000 628.8248 1780.9553 1689.6629 97.8770 -211766.0390 17951.1701 0.0000 0.0000 34467.7910 -155149.7578 298.9226 -189617.5488 -155063.0820 300.2751 -117.0817 -83.6794 561110.8689 1.2298 1.1455 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4840000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4840000 WRITING COORDINATES TO RESTART FILE AT STEP 4840000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4840000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 12686 LDB: ============== END OF LOAD BALANCING =============== 12686 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12686 LDB: ============= START OF LOAD BALANCING ============== 12686.3 LDB: Largest compute 5837 load 0.017918 is 15.0% of average load 0.119649 LDB: Average compute 0.001331 is 1.1% of average load 0.119649 LDB: TIME 12686.3 LOAD: AVG 0.119649 MAX 0.166038 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.957 MB LDB: TIME 12686.3 LOAD: AVG 0.119649 MAX 0.166038 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.105 MB LDB: TIME 12686.3 LOAD: AVG 0.119649 MAX 0.166038 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.105 MB LDB: ============== END OF LOAD BALANCING =============== 12686.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12686.3 PRESSURE: 4841000 -204.864 105.414 -115.468 105.415 154.285 59.7517 -115.468 59.751 1.00255 GPRESSURE: 4841000 -193.485 171.214 -86.6162 68.1551 204.239 90.2827 -9.68638 85.4799 35.3175 PRESSAVG: 4841000 31.0586 40.8762 -10.1041 40.8762 -50.751 -5.10514 -10.1041 -5.10518 36.8506 GPRESSAVG: 4841000 30.7668 40.6433 -9.74125 41.6355 -50.5289 -4.89815 -10.6226 -4.85457 36.917 TIMING: 4841000 CPU: 12684.7, 0.00267053/step Wall: 12684.7, 0.00267053/step, 3.82702 hours remaining, 208.148438 MB of memory in use. ENERGY: 4841000 614.6861 1786.6747 1724.0220 91.6998 -212060.1451 18034.1209 0.0000 0.0000 34775.7802 -155033.1614 301.5936 -189808.9416 -154932.8773 300.4400 -16.5253 15.3571 560443.3227 5.7194 5.7183 PRESSURE: 4842000 325.082 164.753 -64.4661 164.753 -192.057 -12.6032 -64.4658 -12.6029 262.165 GPRESSURE: 4842000 339.997 78.1129 -86.3082 227.706 -129.94 -16.8091 -97.1312 19.0789 291.504 PRESSAVG: 4842000 -3.22125 13.246 2.88319 13.246 -15.9598 -2.10375 2.88316 -2.10375 24.3325 GPRESSAVG: 4842000 -2.85248 13.461 2.70637 12.7844 -16.0494 -2.38562 2.783 -1.75267 24.2775 TIMING: 4842000 CPU: 12687.2, 0.0025699/step Wall: 12687.2, 0.0025699/step, 3.68209 hours remaining, 208.148438 MB of memory in use. ENERGY: 4842000 623.5838 1746.8265 1723.1139 96.5755 -212582.4489 18398.2280 0.0000 0.0000 34681.2223 -155312.8989 300.7735 -189994.1212 -155222.3884 299.6177 131.7297 167.1870 560530.3265 1.7171 1.7919 PRESSURE: 4843000 75.2307 148.803 -23.6917 148.802 78.9401 114.662 -23.6909 114.662 212.601 GPRESSURE: 4843000 112.925 188.768 -39.8814 134.977 105.595 102.025 -2.61422 156.889 263.534 PRESSAVG: 4843000 -19.3067 15.8316 14.9473 15.8316 -19.0535 -18.806 14.9474 -18.806 42.2749 GPRESSAVG: 4843000 -19.4007 16.0638 14.7564 15.9299 -18.9738 -18.7224 15.2794 -19.0558 42.2317 TIMING: 4843000 CPU: 12689.8, 0.00257987/step Wall: 12689.8, 0.00257987/step, 3.69567 hours remaining, 208.148438 MB of memory in use. ENERGY: 4843000 622.0956 1768.5432 1734.7726 104.0577 -212387.4031 18368.5845 0.0000 0.0000 34589.2392 -155200.1104 299.9758 -189789.3496 -155111.3544 299.6782 122.2572 160.6847 560038.2037 1.3049 1.2857 PRESSURE: 4844000 3.69119 -97.4487 106.572 -97.4486 176.329 95.5504 106.571 95.5525 -0.0741515 GPRESSURE: 4844000 -1.747 -88.3146 174.539 -95.6748 235.549 121.677 39.0695 128.254 53.8955 PRESSAVG: 4844000 33.8298 17.0437 8.59096 17.0437 -25.1126 21.6469 8.59096 21.647 -2.56435 GPRESSAVG: 4844000 33.8307 17.29 8.99346 16.9737 -25.2686 21.9008 8.46109 21.4746 -2.45689 TIMING: 4844000 CPU: 12692.4, 0.00256808/step Wall: 12692.4, 0.00256808/step, 3.67806 hours remaining, 208.148438 MB of memory in use. ENERGY: 4844000 625.8448 1750.9016 1759.3780 101.4310 -212517.6524 18447.5096 0.0000 0.0000 34659.7584 -155172.8290 300.5874 -189832.5873 -155080.3613 299.8318 59.9820 95.8992 562207.9670 2.0509 2.0351 LDB: ============= START OF LOAD BALANCING ============== 12696.3 LDB: ============== END OF LOAD BALANCING =============== 12696.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12696.3 LDB: ============= START OF LOAD BALANCING ============== 12696.6 LDB: Largest compute 5837 load 0.018088 is 15.1% of average load 0.119752 LDB: Average compute 0.001336 is 1.1% of average load 0.119752 LDB: TIME 12696.6 LOAD: AVG 0.119752 MAX 0.16785 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.531 MB LDB: TIME 12696.6 LOAD: AVG 0.119752 MAX 0.16785 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.531 MB LDB: TIME 12696.6 LOAD: AVG 0.119752 MAX 0.16785 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.531 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12696.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12696.6 PRESSURE: 4845000 -210.283 18.974 -46.9783 18.974 -133.165 -14.854 -46.9779 -14.8547 -184.842 GPRESSURE: 4845000 -174.941 141.183 -21.9093 -38.4003 -151.81 -166.865 -26.9437 48.2196 -101.363 PRESSAVG: 4845000 -5.11276 18.7382 -2.74655 18.7382 -3.42597 13.0396 -2.74655 13.0396 9.25804 GPRESSAVG: 4845000 -4.9578 18.3447 -3.02799 19.1455 -3.82666 12.4315 -2.55683 13.2165 9.37816 TIMING: 4845000 CPU: 12695, 0.00258368/step Wall: 12695, 0.00258368/step, 3.69968 hours remaining, 209.093750 MB of memory in use. ENERGY: 4845000 606.5092 1791.8950 1725.2403 110.8231 -211859.9775 18050.6700 0.0000 0.0000 34449.0961 -155125.7437 298.7604 -189574.8398 -155034.8252 299.8756 -176.0967 -142.7047 564249.5087 0.2398 0.1979 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4845000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4845000 WRITING COORDINATES TO RESTART FILE AT STEP 4845000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4845000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4846000 -49.6537 -30.7442 211.918 -30.7447 -121.813 254.179 211.918 254.179 -96.3591 GPRESSURE: 4846000 -39.5557 -50.8415 220.549 7.58898 -99.8708 252.211 202.153 230.435 -36.8038 PRESSAVG: 4846000 15.9932 6.66184 12.9098 6.66183 9.96632 -0.361768 12.9098 -0.361789 -33.4727 GPRESSAVG: 4846000 15.9804 6.72689 13.2688 6.711 10.4121 0.212763 12.7422 -0.413384 -33.8388 TIMING: 4846000 CPU: 12697.6, 0.00260377/step Wall: 12697.6, 0.00260377/step, 3.72773 hours remaining, 209.128906 MB of memory in use. ENERGY: 4846000 615.9705 1721.3607 1725.7482 100.9458 -212188.2557 18099.5201 0.0000 0.0000 34546.2255 -155378.4849 299.6028 -189924.7104 -155288.8723 299.8414 -89.2752 -58.7435 561146.7682 -2.5044 -2.4821 PRESSURE: 4847000 37.0219 -53.24 17.1929 -53.239 -124.575 -92.8436 17.1915 -92.8448 68.59 GPRESSURE: 4847000 57.8212 -39.5406 20.8896 -65.3387 -80.8153 -95.7591 24.4474 -96.6007 95.7293 PRESSAVG: 4847000 43.6195 20.8532 7.25714 20.8531 -6.15486 7.16422 7.25713 7.16418 -34.1856 GPRESSAVG: 4847000 43.6192 21.204 6.86848 20.5543 -6.39291 7.25978 7.5083 6.9538 -33.7683 TIMING: 4847000 CPU: 12700.1, 0.00256559/step Wall: 12700.1, 0.00256559/step, 3.67236 hours remaining, 209.347656 MB of memory in use. ENERGY: 4847000 597.6342 1821.1686 1704.5383 97.6623 -212280.0325 18217.3237 0.0000 0.0000 34514.6334 -155327.0718 299.3288 -189841.7053 -155233.9855 299.4192 -6.3210 24.2451 560615.6927 1.0930 1.1527 PRESSURE: 4848000 266.568 32.7182 186.291 32.7178 -63.1967 126.144 186.291 126.143 58.2111 GPRESSURE: 4848000 238.18 59.5953 248.405 19.6603 -7.11877 116.606 147.938 59.965 140.986 PRESSAVG: 4848000 -13.4608 -5.00926 21.6024 -5.00924 27.4599 26.2802 21.6024 26.2801 -27.3922 GPRESSAVG: 4848000 -13.369 -5.05074 21.7171 -4.88461 27.2947 25.8215 21.6305 26.8752 -27.5616 TIMING: 4848000 CPU: 12702.7, 0.00256668/step Wall: 12702.7, 0.00256668/step, 3.67321 hours remaining, 209.347656 MB of memory in use. ENERGY: 4848000 571.5806 1777.3000 1714.9246 102.6879 -212567.6674 18310.4161 0.0000 0.0000 34560.1694 -155530.5888 299.7237 -190090.7582 -155437.7457 299.1918 87.1942 124.0159 561078.2855 -4.4644 -4.5453 LDB: ============= START OF LOAD BALANCING ============== 12706.6 LDB: ============== END OF LOAD BALANCING =============== 12706.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12706.6 LDB: ============= START OF LOAD BALANCING ============== 12706.9 LDB: Largest compute 5837 load 0.017481 is 14.6% of average load 0.119652 LDB: Average compute 0.001330 is 1.1% of average load 0.119652 LDB: TIME 12706.9 LOAD: AVG 0.119652 MAX 0.168338 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.555 MB LDB: TIME 12706.9 LOAD: AVG 0.119652 MAX 0.168338 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.555 MB LDB: TIME 12706.9 LOAD: AVG 0.119652 MAX 0.168338 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.555 MB LDB: ============== END OF LOAD BALANCING =============== 12706.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12706.9 PRESSURE: 4849000 -155.484 138.809 74.7669 138.807 2.27816 -80.1571 74.7664 -80.1562 246.031 GPRESSURE: 4849000 -98.7575 207.788 113.401 92.7761 9.17179 -77.6792 116.596 -98.5171 279.404 PRESSAVG: 4849000 0.619997 6.00498 12.9548 6.00496 17.6976 7.81154 12.9548 7.81152 -8.21303 GPRESSAVG: 4849000 0.726336 6.34683 13.1678 5.94634 17.6652 8.31621 12.8789 7.54344 -8.437 TIMING: 4849000 CPU: 12705.3, 0.00258258/step Wall: 12705.3, 0.00258258/step, 3.69524 hours remaining, 207.742188 MB of memory in use. ENERGY: 4849000 650.4331 1837.9191 1707.5410 103.1206 -212766.7081 18441.7917 0.0000 0.0000 34632.0092 -155393.8932 300.3467 -190025.9025 -155307.2668 299.2955 30.9415 63.2726 562149.4142 3.3682 3.3182 PRESSURE: 4850000 -222.289 -120.365 -94.9643 -120.365 -138.158 45.4994 -94.9628 45.4998 -74.5642 GPRESSURE: 4850000 -191.582 -136.282 -35.0749 -103.953 -22.4369 50.0694 -137.776 -30.8749 -127.143 PRESSAVG: 4850000 20.3653 10.9401 -2.42944 10.9401 -10.9216 -1.27736 -2.42942 -1.27739 -17.7636 GPRESSAVG: 4850000 20.3245 10.8476 -2.67602 10.9307 -10.9548 -1.47648 -2.71113 -1.04862 -17.8662 TIMING: 4850000 CPU: 12707.9, 0.00256782/step Wall: 12707.9, 0.00256782/step, 3.67341 hours remaining, 207.832031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4850000 604.4020 1784.6269 1739.0907 97.9532 -211680.0431 17920.8064 0.0000 0.0000 34732.4650 -154800.6990 301.2179 -189533.1640 -154700.4225 299.9032 -145.0037 -113.7205 561911.0460 -2.7733 -2.8322 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4850000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4850000 WRITING COORDINATES TO RESTART FILE AT STEP 4850000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4850000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4851000 57.4842 -217.448 -87.3702 -217.448 90.2284 -188.622 -87.3706 -188.623 -55.5185 GPRESSURE: 4851000 98.3212 -203.165 -109.985 -98.3538 146.092 -271.187 -62.4247 -111.27 -65.8476 PRESSAVG: 4851000 21.3291 -1.45818 19.9679 -1.45816 -8.95205 -25.7077 19.9679 -25.7077 -5.19556 GPRESSAVG: 4851000 21.141 -1.30669 20.2561 -1.18388 -9.05924 -25.4848 20.3295 -25.9867 -4.97562 TIMING: 4851000 CPU: 12710.4, 0.00258409/step Wall: 12710.4, 0.00258409/step, 3.69597 hours remaining, 207.832031 MB of memory in use. ENERGY: 4851000 600.9733 1809.3243 1712.1604 115.4818 -212600.3826 18372.0767 0.0000 0.0000 34382.1881 -155608.1779 298.1802 -189990.3660 -155512.3601 300.4745 30.7314 59.5218 561840.6386 2.3938 2.3687 PRESSURE: 4852000 -265.838 28.5373 -54.6124 28.5366 301.179 101.292 -54.6124 101.293 256.002 GPRESSURE: 4852000 -211.928 59.9528 52.5809 -11.9293 334.704 23.0599 -96.8513 158.585 261.805 PRESSAVG: 4852000 1.63049 -12.4015 10.8069 -12.4015 17.9574 -34.6484 10.807 -34.6484 -13.8116 GPRESSAVG: 4852000 1.23921 -12.425 10.2619 -12.8955 18.2194 -34.5765 11.2279 -34.3427 -13.8097 TIMING: 4852000 CPU: 12713, 0.00257117/step Wall: 12713, 0.00257117/step, 3.67677 hours remaining, 207.832031 MB of memory in use. ENERGY: 4852000 624.8042 1746.9284 1713.7580 94.8446 -212312.8008 18230.7448 0.0000 0.0000 34349.6946 -155552.0262 297.8984 -189901.7208 -155456.7131 298.5618 97.1145 128.1937 561375.3846 1.9254 1.8830 LDB: ============= START OF LOAD BALANCING ============== 12716.9 LDB: ============== END OF LOAD BALANCING =============== 12716.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12716.9 LDB: ============= START OF LOAD BALANCING ============== 12717.2 LDB: Largest compute 5827 load 0.017257 is 14.4% of average load 0.119559 LDB: Average compute 0.001332 is 1.1% of average load 0.119559 LDB: TIME 12717.2 LOAD: AVG 0.119559 MAX 0.167179 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.758 MB LDB: TIME 12717.2 LOAD: AVG 0.119559 MAX 0.167179 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.758 MB LDB: TIME 12717.2 LOAD: AVG 0.119559 MAX 0.167179 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.758 MB LDB: ============== END OF LOAD BALANCING =============== 12717.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12717.2 PRESSURE: 4853000 -80.0179 165.058 18.9881 165.057 -265.536 -128.43 18.988 -128.43 -212.074 GPRESSURE: 4853000 -81.8601 189.467 27.301 135.751 -231.006 -7.52786 39.2841 -165.086 -140.656 PRESSAVG: 4853000 1.2761 -4.29157 -19.1601 -4.29157 -32.4246 18.0548 -19.1601 18.0548 15.7657 GPRESSAVG: 4853000 1.63978 -4.05468 -18.9777 -4.15571 -32.5655 17.9908 -19.1619 17.8122 15.709 TIMING: 4853000 CPU: 12715.6, 0.00257882/step Wall: 12715.6, 0.00257882/step, 3.687 hours remaining, 209.929688 MB of memory in use. ENERGY: 4853000 605.4040 1769.3068 1696.5523 99.1971 -211878.9736 17791.7305 0.0000 0.0000 34597.5079 -155319.2750 300.0475 -189916.7828 -155220.5891 298.9429 -185.8761 -151.1739 561544.6744 -5.1276 -5.0723 PRESSURE: 4854000 -136.799 258.033 -67.6316 258.034 24.4419 93.3813 -67.6315 93.3813 1.2179 GPRESSURE: 4854000 -20.9767 114.812 -76.5597 393.53 52.6486 105.041 -30.702 146.882 -50.697 PRESSAVG: 4854000 4.47567 -12.7917 0.992073 -12.7916 -17.0567 -15.3119 0.99213 -15.3119 15.6381 GPRESSAVG: 4854000 4.33241 -13.3744 0.875254 -12.2585 -16.8347 -15.4358 0.89614 -14.9512 15.5564 TIMING: 4854000 CPU: 12718.2, 0.00256263/step Wall: 12718.2, 0.00256263/step, 3.66314 hours remaining, 210.179688 MB of memory in use. ENERGY: 4854000 634.8940 1806.5210 1702.2919 93.2849 -212332.5020 18226.0428 0.0000 0.0000 34516.2706 -155353.1969 299.3430 -189869.4675 -155253.0974 298.7953 -37.0463 -6.3417 561551.3360 1.0190 1.0180 PRESSURE: 4855000 129.714 51.3396 -89.2301 51.3406 54.2363 10.869 -89.2292 10.8682 -5.12584 GPRESSURE: 4855000 202.368 -9.70469 -94.861 79.7857 49.011 69.3938 -29.9138 -100.711 24.688 PRESSAVG: 4855000 1.34955 16.9645 -20.4786 16.9645 -9.99359 6.42463 -20.4787 6.42464 16.2252 GPRESSAVG: 4855000 0.999618 17.2136 -20.8685 16.7307 -9.99289 6.77909 -20.3154 6.04365 16.3606 TIMING: 4855000 CPU: 12720.7, 0.00256175/step Wall: 12720.7, 0.00256175/step, 3.66117 hours remaining, 210.179688 MB of memory in use. ENERGY: 4855000 591.2991 1843.0504 1719.1423 95.3622 -212188.5639 18105.3797 0.0000 0.0000 34695.7036 -155138.6267 300.8991 -189834.3303 -155047.3842 299.5553 59.6081 92.0225 559316.0096 2.5271 2.4558 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4855000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4855000 WRITING COORDINATES TO RESTART FILE AT STEP 4855000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4855000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4856000 -208.773 87.5468 58.709 87.5468 -14.439 119.394 58.7099 119.393 -6.73324 GPRESSURE: 4856000 -151.156 -59.3618 -15.0211 194.287 -16.5164 147.48 24.8402 147.855 34.1857 PRESSAVG: 4856000 -3.57908 4.17078 -18.4256 4.17076 3.7402 24.8404 -18.4256 24.8404 21.4996 GPRESSAVG: 4856000 -3.3817 4.29497 -18.2061 3.8844 3.71458 24.4084 -18.3738 25.169 21.4532 TIMING: 4856000 CPU: 12723.3, 0.00263216/step Wall: 12723.3, 0.00263216/step, 3.76106 hours remaining, 210.179688 MB of memory in use. ENERGY: 4856000 598.5740 1832.0814 1708.1079 102.4493 -212035.2771 18041.5447 0.0000 0.0000 34763.7661 -154988.7537 301.4894 -189752.5199 -154892.1859 300.4730 -76.6485 -44.4954 560696.0793 7.2202 7.2620 LDB: ============= START OF LOAD BALANCING ============== 12727.3 LDB: ============== END OF LOAD BALANCING =============== 12727.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12727.3 LDB: ============= START OF LOAD BALANCING ============== 12727.5 LDB: Largest compute 5795 load 0.018184 is 15.2% of average load 0.119623 LDB: Average compute 0.001338 is 1.1% of average load 0.119623 LDB: TIME 12727.5 LOAD: AVG 0.119623 MAX 0.164648 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.859 MB LDB: TIME 12727.5 LOAD: AVG 0.119623 MAX 0.164648 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.938 MB LDB: TIME 12727.5 LOAD: AVG 0.119623 MAX 0.164648 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.938 MB LDB: ============== END OF LOAD BALANCING =============== 12727.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12727.5 PRESSURE: 4857000 83.2395 122.326 -168.447 122.326 171.653 -98.2945 -168.446 -98.2932 -175.386 GPRESSURE: 4857000 98.7305 101.304 -99.3038 232.85 215.895 -99.3609 -92.3318 -24.4501 -125.202 PRESSAVG: 4857000 18.3433 9.01787 28.3824 9.01789 -7.37535 6.14753 28.3824 6.14752 -5.31471 GPRESSAVG: 4857000 18.6405 8.52774 27.8538 9.54568 -7.32672 6.10512 28.3619 5.96131 -5.53329 TIMING: 4857000 CPU: 12725.9, 0.00257826/step Wall: 12725.9, 0.00257826/step, 3.68333 hours remaining, 208.949219 MB of memory in use. ENERGY: 4857000 588.2406 1813.6544 1692.3191 104.7738 -211864.2064 18085.7204 0.0000 0.0000 34416.5337 -155162.9644 298.4780 -189579.4981 -155071.1072 299.9916 26.5021 63.1414 561491.6660 1.8844 1.9268 PRESSURE: 4858000 112.747 -38.2228 -71.887 -38.222 64.7645 7.15072 -71.8873 7.15154 -281.116 GPRESSURE: 4858000 146.194 -8.418 -11.6763 -56.6143 108.177 110.279 -81.0259 -82.0056 -269.913 PRESSAVG: 4858000 -20.5456 -0.161745 -14.8639 -0.161722 4.26421 35.4649 -14.8639 35.4649 23.8059 GPRESSAVG: 4858000 -20.5441 -0.390166 -14.3586 -0.452402 4.02601 35.6641 -15.1931 35.6909 23.9465 TIMING: 4858000 CPU: 12728.5, 0.0025607/step Wall: 12728.5, 0.0025607/step, 3.65753 hours remaining, 209.257812 MB of memory in use. ENERGY: 4858000 581.4952 1727.7357 1742.8090 104.0345 -212113.9535 18119.9844 0.0000 0.0000 34503.7159 -155334.1788 299.2341 -189837.8947 -155240.0034 299.6407 -34.5346 -5.1807 561799.9172 2.5082 2.4761 PRESSURE: 4859000 -56.9106 235.428 37.4418 235.428 -243.193 66.2256 37.4423 66.2249 114.75 GPRESSURE: 4859000 -77.5735 170.494 -16.4145 222.069 -191.286 38.1289 147.882 111.139 177.276 PRESSAVG: 4859000 -14.4587 -26.4575 -4.8618 -26.4575 28.4666 19.118 -4.86179 19.118 -12.397 GPRESSAVG: 4859000 -14.7004 -26.1861 -5.15159 -26.9461 28.7874 18.8601 -4.8892 18.9866 -12.4478 TIMING: 4859000 CPU: 12731.1, 0.00256161/step Wall: 12731.1, 0.00256161/step, 3.65812 hours remaining, 209.460938 MB of memory in use. ENERGY: 4859000 628.2032 1741.1538 1732.2698 107.0845 -212056.9326 18292.4861 0.0000 0.0000 34587.5315 -154968.2037 299.9610 -189555.7352 -154865.8057 299.4609 -61.7845 -30.5280 562486.7926 0.5370 0.5464 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4860000 WRITING COORDINATES TO RESTART FILE AT STEP 4860000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4860000 155.28 -27.9552 37.6523 -27.9551 228.712 106.054 37.6525 106.055 73.1649 GPRESSURE: 4860000 248.52 -105.682 -66.9924 -67.8406 253.446 98.6784 153.124 64.1155 66.4713 PRESSAVG: 4860000 11.8492 -13.3156 -16.5562 -13.3157 20.3658 29.7707 -16.5561 29.7707 -40.5535 GPRESSAVG: 4860000 11.9737 -13.4247 -16.5265 -13.0468 20.2118 30.2817 -16.1311 29.8387 -40.4766 TIMING: 4860000 CPU: 12733.6, 0.00258574/step Wall: 12733.6, 0.00258574/step, 3.69186 hours remaining, 209.585938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4860000 617.8370 1759.5887 1702.4588 96.9701 -212292.0688 18438.2745 0.0000 0.0000 34466.1988 -155210.7410 298.9088 -189676.9398 -155118.2234 299.9701 152.3855 189.4792 560459.5588 -2.7795 -2.7637 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4860000 WRITING VELOCITIES TO RESTART FILE AT STEP 4860000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 12737.6 LDB: ============== END OF LOAD BALANCING =============== 12737.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12737.6 LDB: ============= START OF LOAD BALANCING ============== 12737.8 LDB: Largest compute 5826 load 0.018226 is 15.2% of average load 0.119595 LDB: Average compute 0.001336 is 1.1% of average load 0.119595 LDB: TIME 12737.8 LOAD: AVG 0.119595 MAX 0.16531 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.652 MB LDB: TIME 12737.8 LOAD: AVG 0.119595 MAX 0.16531 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.652 MB LDB: TIME 12737.8 LOAD: AVG 0.119595 MAX 0.16531 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.652 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12737.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12737.8 PRESSURE: 4861000 -73.9251 8.99379 4.89494 8.99168 -205.655 26.863 4.89604 26.862 162.929 GPRESSURE: 4861000 -9.8014 117.732 70.6857 -85.1379 -172.824 16.0101 -10.1927 -18.9136 156.494 PRESSAVG: 4861000 20.9082 2.95986 1.89501 2.95987 -30.5251 7.77476 1.89499 7.77477 25.7737 GPRESSAVG: 4861000 21.0882 2.81461 2.48184 2.86268 -30.593 7.74136 1.33678 7.70028 25.7526 TIMING: 4861000 CPU: 12736.2, 0.00258926/step Wall: 12736.2, 0.00258926/step, 3.69617 hours remaining, 209.765625 MB of memory in use. ENERGY: 4861000 611.9693 1785.1257 1702.8812 104.1440 -212110.6732 18187.4921 0.0000 0.0000 34505.6852 -155213.3756 299.2512 -189719.0608 -155115.4937 300.0103 -38.8838 -8.7106 562027.7678 5.3856 5.4159 PRESSURE: 4862000 -249.393 -47.4694 180.632 -47.4702 -39.9832 -153.688 180.632 -153.689 -227.255 GPRESSURE: 4862000 -237.436 -48.6076 138.132 35.8564 13.3046 -116.907 167.019 -217.368 -196.645 PRESSAVG: 4862000 52.0062 8.39523 -10.5389 8.39522 3.39428 25.9818 -10.5389 25.9818 -56.3251 GPRESSAVG: 4862000 51.8752 8.02007 -11.0463 9.08525 3.35145 25.8087 -10.3509 25.9979 -56.3838 TIMING: 4862000 CPU: 12738.8, 0.00256562/step Wall: 12738.8, 0.00256562/step, 3.6617 hours remaining, 209.835938 MB of memory in use. ENERGY: 4862000 604.3162 1760.3042 1720.0416 97.2557 -212269.2633 18056.8157 0.0000 0.0000 34518.4077 -155512.1221 299.3615 -190030.5298 -155424.6376 299.2113 -172.2105 -140.2589 561596.7126 -0.3082 -0.3857 PRESSURE: 4863000 20.7447 -23.4545 -96.9202 -23.4553 45.8086 90.563 -96.9209 90.5603 248.796 GPRESSURE: 4863000 64.0959 35.8544 -82.889 -6.88169 83.1314 147.698 -108.269 72.3531 261.822 PRESSAVG: 4863000 15.5073 7.99702 27.4698 7.997 21.5859 15.6908 27.4698 15.6908 -23.2781 GPRESSAVG: 4863000 15.4316 7.92857 27.8885 8.03671 21.4217 15.8821 27.2153 15.61 -22.8689 TIMING: 4863000 CPU: 12741.4, 0.00256575/step Wall: 12741.4, 0.00256575/step, 3.66118 hours remaining, 209.835938 MB of memory in use. ENERGY: 4863000 614.4781 1785.2666 1717.5889 98.6846 -212450.4463 18414.8447 0.0000 0.0000 34517.4287 -155302.1547 299.3530 -189819.5834 -155210.9719 299.4076 105.1165 136.3499 561866.0943 4.6050 4.6615 PRESSURE: 4864000 188.041 94.4567 113.656 94.4579 11.8622 97.2782 113.656 97.2801 -183.635 GPRESSURE: 4864000 214.028 95.0815 95.4015 89.5676 34.7476 55.5261 169.063 122.672 -136.899 PRESSAVG: 4864000 28.4462 22.7486 39.2816 22.7486 -17.0111 14.4455 39.2816 14.4455 -2.32443 GPRESSAVG: 4864000 28.5616 23.3008 38.7853 22.1346 -16.8958 13.911 39.2433 14.5366 -2.65972 TIMING: 4864000 CPU: 12743.9, 0.00256377/step Wall: 12743.9, 0.00256377/step, 3.65764 hours remaining, 209.835938 MB of memory in use. ENERGY: 4864000 590.0013 1754.9153 1707.9143 93.5958 -212162.6491 18143.3099 0.0000 0.0000 34376.7235 -155496.1889 298.1328 -189872.9124 -155401.9722 299.1721 5.4227 37.2925 561603.6462 3.0369 3.0020 LDB: ============= START OF LOAD BALANCING ============== 12747.8 LDB: ============== END OF LOAD BALANCING =============== 12747.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12747.8 LDB: ============= START OF LOAD BALANCING ============== 12748.1 LDB: Largest compute 5826 load 0.018769 is 15.7% of average load 0.119557 LDB: Average compute 0.001332 is 1.1% of average load 0.119557 LDB: TIME 12748.1 LOAD: AVG 0.119557 MAX 0.16429 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.176 MB LDB: TIME 12748.1 LOAD: AVG 0.119557 MAX 0.16429 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.176 MB LDB: TIME 12748.1 LOAD: AVG 0.119557 MAX 0.16429 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.176 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12748.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12748.1 PRESSURE: 4865000 1.98927 -39.5023 7.14669 -39.5029 129.764 -61.5048 7.14618 -61.5045 -37.0137 GPRESSURE: 4865000 43.7572 -10.1158 -31.5978 -89.9306 138.069 -52.8134 29.3105 -61.3458 9.30545 PRESSAVG: 4865000 26.2586 19.2519 -8.39094 19.2519 -31.4837 -2.24484 -8.39095 -2.24482 6.41171 GPRESSAVG: 4865000 26.3894 19.2695 -8.82127 19.1067 -31.642 -2.10627 -7.58124 -2.31254 6.38293 TIMING: 4865000 CPU: 12746.5, 0.00257982/step Wall: 12746.5, 0.00257982/step, 3.67983 hours remaining, 209.882812 MB of memory in use. ENERGY: 4865000 613.7705 1740.6182 1730.6660 106.3852 -212659.7725 18437.1466 0.0000 0.0000 34597.3336 -155433.8524 300.0460 -190031.1860 -155337.0933 298.9859 31.5799 63.7104 561636.8472 0.3955 0.3768 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4865000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4865000 WRITING COORDINATES TO RESTART FILE AT STEP 4865000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4865000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4866000 8.6777 -29.1278 21.4666 -29.1283 132.943 102.394 21.4663 102.396 21.2143 GPRESSURE: 4866000 51.0026 -41.0457 2.95499 1.09258 154.541 174.951 -56.3394 128.267 48.7447 PRESSAVG: 4866000 27.2626 -1.6751 23.9498 -1.6751 -26.6218 -1.12563 23.9498 -1.12562 -2.9117 GPRESSAVG: 4866000 27.4536 -1.4099 23.9263 -1.56013 -26.8009 -1.07619 23.5853 -0.99219 -2.75876 TIMING: 4866000 CPU: 12749.1, 0.00258779/step Wall: 12749.1, 0.00258779/step, 3.69047 hours remaining, 210.171875 MB of memory in use. ENERGY: 4866000 581.9643 1746.5121 1722.9609 103.9347 -212264.6892 18033.2252 0.0000 0.0000 34551.5368 -155524.5553 299.6488 -190076.0921 -155431.9256 299.5154 54.2782 84.7627 561326.5638 -0.7570 -0.7020 PRESSURE: 4867000 -219.644 45.7901 9.73599 45.7914 -238.774 -12.0199 9.73614 -12.0201 56.2075 GPRESSURE: 4867000 -222.38 59.1055 14.9309 -12.5152 -168.068 -38.8591 4.15692 28.4379 82.8625 PRESSAVG: 4867000 52.1601 -14.5708 -14.6189 -14.5708 -36.9296 -1.4557 -14.6189 -1.45574 -4.06392 GPRESSAVG: 4867000 51.8485 -14.9983 -14.2893 -14.2421 -36.852 -1.83597 -15.0695 -1.48678 -3.99546 TIMING: 4867000 CPU: 12751.6, 0.00256108/step Wall: 12751.6, 0.00256108/step, 3.65167 hours remaining, 210.171875 MB of memory in use. ENERGY: 4867000 583.5624 1784.8915 1739.1625 114.6776 -211925.7112 17972.1990 0.0000 0.0000 34402.5688 -155328.6494 298.3569 -189731.2182 -155234.6253 298.7028 -134.0701 -102.5286 561750.1260 3.7222 3.6670 PRESSURE: 4868000 139.591 60.3859 -84.4249 60.3864 5.86506 108.873 -84.4246 108.874 97.3293 GPRESSURE: 4868000 232.941 80.2645 -157.858 49.6238 50.9503 42.2569 11.7441 122.497 56.965 PRESSAVG: 4868000 -3.38899 -11.5719 5.30518 -11.5719 27.2854 17.5108 5.30517 17.5109 -4.87196 GPRESSAVG: 4868000 -3.18093 -11.4833 5.3998 -11.6956 27.4374 17.4903 5.57561 18.1187 -5.19301 TIMING: 4868000 CPU: 12754.2, 0.00256257/step Wall: 12754.2, 0.00256257/step, 3.65309 hours remaining, 210.171875 MB of memory in use. ENERGY: 4868000 593.3277 1800.7293 1717.2097 94.4913 -212420.1733 18351.4064 0.0000 0.0000 34267.7223 -155595.2865 297.1875 -189863.0089 -155513.4478 299.0543 80.9285 113.6187 560358.1235 6.3415 6.3545 LDB: ============= START OF LOAD BALANCING ============== 12758.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 12758.1 LDB: =============== DONE WITH MIGRATION ================ 12758.1 LDB: ============= START OF LOAD BALANCING ============== 12758.4 LDB: Largest compute 5827 load 0.018370 is 15.3% of average load 0.119701 LDB: Average compute 0.001333 is 1.1% of average load 0.119701 LDB: TIME 12758.4 LOAD: AVG 0.119701 MAX 0.162965 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.688 MB LDB: TIME 12758.4 LOAD: AVG 0.119701 MAX 0.162965 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.766 MB LDB: TIME 12758.4 LOAD: AVG 0.119701 MAX 0.162965 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.766 MB LDB: ============== END OF LOAD BALANCING =============== 12758.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12758.4 PRESSURE: 4869000 -374.979 5.03765 32.7538 5.03668 -284.921 196.639 32.753 196.64 -180.546 GPRESSURE: 4869000 -311.704 -12.4666 23.3822 124.435 -286.086 94.0181 29.5082 227.342 -132.834 PRESSAVG: 4869000 -13.1275 13.9428 7.47462 13.9429 23.8749 24.7251 7.47462 24.7251 13.7701 GPRESSAVG: 4869000 -13.1134 13.9329 7.48115 13.8794 23.7095 24.6657 7.51648 23.9396 13.9715 TIMING: 4869000 CPU: 12756.8, 0.00257281/step Wall: 12756.8, 0.00257281/step, 3.66697 hours remaining, 207.777344 MB of memory in use. ENERGY: 4869000 602.4993 1808.8740 1745.4704 109.6278 -212345.3065 18016.1973 0.0000 0.0000 34438.3447 -155624.2930 298.6672 -190062.6376 -155533.5759 299.1001 -280.1488 -243.5414 562328.7023 8.1725 8.1892 PRESSURE: 4870000 -156.995 -8.74747 60.3353 -8.74704 -50.46 192.887 60.3351 192.887 97.6302 GPRESSURE: 4870000 -111.648 -29.0485 67.2974 -3.6359 -13.4468 100.26 32.2403 271.012 111.684 PRESSAVG: 4870000 1.27335 15.0594 13.8997 15.0594 -26.2033 9.55438 13.8997 9.55428 26.5631 GPRESSAVG: 4870000 1.23199 15.3031 14.1318 15.0002 -25.9352 10.0111 13.7122 9.22452 26.3174 TIMING: 4870000 CPU: 12759.4, 0.00256658/step Wall: 12759.4, 0.00256658/step, 3.65738 hours remaining, 207.777344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4870000 589.2039 1821.4866 1727.6777 88.8728 -212674.5583 18283.9937 0.0000 0.0000 34484.6937 -155678.6299 299.0691 -190163.3236 -155587.7970 298.6550 -36.6082 -4.4705 560255.8037 0.5444 0.5381 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4870000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4870000 WRITING COORDINATES TO RESTART FILE AT STEP 4870000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4870000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4871000 -73.4675 35.9743 -16.9471 35.9736 -360.461 -0.563148 -16.9465 -0.563371 -32.0826 GPRESSURE: 4871000 -42.2592 63.7797 3.59196 25.3848 -281.26 -69.1581 -94.143 0.144339 -41.317 PRESSAVG: 4871000 -10.3077 22.54 -5.68851 22.54 27.8186 7.20944 -5.68853 7.20943 -19.4532 GPRESSAVG: 4871000 -10.1251 21.9318 -5.76731 23.2323 27.7702 7.16208 -5.4663 7.78744 -19.2938 TIMING: 4871000 CPU: 12762, 0.00266455/step Wall: 12762, 0.00266455/step, 3.79624 hours remaining, 207.777344 MB of memory in use. ENERGY: 4871000 567.2330 1766.3850 1710.1776 100.7554 -211854.0140 17948.2546 0.0000 0.0000 34391.2735 -155369.9349 298.2590 -189761.2085 -155269.2542 299.0944 -155.3370 -121.6119 561096.3272 -0.6474 -0.5496 PRESSURE: 4872000 -222.926 -44.9371 44.8946 -44.938 -143.975 -9.02916 44.8937 -9.03151 227.993 GPRESSURE: 4872000 -129.793 -64.0126 16.7145 45.8373 -123.036 -3.23878 165.54 -80.1246 213.406 PRESSAVG: 4872000 4.62289 -5.02336 22.5156 -5.0233 -37.2634 7.08446 22.5156 7.08446 18.1803 GPRESSAVG: 4872000 4.53369 -4.79288 22.5064 -5.34056 -37.2683 7.38036 22.3028 6.85309 18.1675 TIMING: 4872000 CPU: 12764.6, 0.00256641/step Wall: 12764.6, 0.00256641/step, 3.6557 hours remaining, 207.777344 MB of memory in use. ENERGY: 4872000 577.0151 1791.6554 1734.0063 108.1546 -211697.0206 18072.4882 0.0000 0.0000 34408.6964 -155005.0047 298.4101 -189413.7012 -154913.5119 299.9034 -46.3027 -13.1411 562174.1279 -4.8201 -4.8557 LDB: ============= START OF LOAD BALANCING ============== 12768.5 LDB: ============== END OF LOAD BALANCING =============== 12768.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12768.5 LDB: ============= START OF LOAD BALANCING ============== 12768.8 LDB: Largest compute 5827 load 0.018724 is 15.7% of average load 0.119609 LDB: Average compute 0.001336 is 1.1% of average load 0.119609 LDB: TIME 12768.8 LOAD: AVG 0.119609 MAX 0.162669 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.609 MB LDB: TIME 12768.8 LOAD: AVG 0.119609 MAX 0.162669 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.609 MB LDB: TIME 12768.8 LOAD: AVG 0.119609 MAX 0.162669 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.609 MB LDB: ============== END OF LOAD BALANCING =============== 12768.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12768.8 PRESSURE: 4873000 187.124 -164.804 162.928 -164.803 -152.539 154.468 162.928 154.47 42.0243 GPRESSURE: 4873000 275.875 -95.9466 280.257 -186.408 -133.252 167.251 171.304 224.527 19.2306 PRESSAVG: 4873000 27.8798 15.5989 25.5719 15.5989 -33.2332 42.9947 25.5718 42.9947 -1.35303 GPRESSAVG: 4873000 27.7342 15.2808 25.7492 15.67 -33.4958 42.4066 25.4695 43.0448 -1.07844 TIMING: 4873000 CPU: 12767.2, 0.00257724/step Wall: 12767.2, 0.00257724/step, 3.67042 hours remaining, 208.585938 MB of memory in use. ENERGY: 4873000 570.9341 1786.7466 1709.0484 109.9621 -212403.2856 18288.7885 0.0000 0.0000 34662.4675 -155275.3383 300.6109 -189937.8059 -155181.0637 299.7377 25.5366 53.9513 561905.7836 -2.2355 -2.2800 PRESSURE: 4874000 303.571 -125.2 -8.96223 -125.198 66.4981 73.9046 -8.96116 73.9047 11.9204 GPRESSURE: 4874000 325.473 -164.947 -16.4472 -131.464 89.4012 34.2878 9.74494 141.201 60.8826 PRESSAVG: 4874000 56.2896 -1.0192 -6.82716 -1.01924 -17.1073 1.47291 -6.82713 1.47284 -25.0752 GPRESSAVG: 4874000 56.3165 -0.435032 -6.88058 -1.15084 -17.1205 1.648 -6.63615 1.75075 -25.2024 TIMING: 4874000 CPU: 12769.7, 0.00256696/step Wall: 12769.7, 0.00256696/step, 3.65506 hours remaining, 208.656250 MB of memory in use. ENERGY: 4874000 557.2448 1805.4231 1720.3508 108.2080 -211765.9983 18231.7205 0.0000 0.0000 34473.1811 -154869.8701 298.9693 -189343.0511 -154773.8904 300.2144 127.3298 158.5857 563732.6915 4.7023 4.6646 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4875000 WRITING COORDINATES TO RESTART FILE AT STEP 4875000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4875000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4875000 -114.405 -119.398 49.1704 -119.398 -175.259 -53.5181 49.1702 -53.5203 -242.626 GPRESSURE: 4875000 -79.3366 -73.6015 36.4583 -160.782 -112.983 17.6814 14.7888 -195.529 -230.432 PRESSAVG: 4875000 -1.35185 14.661 -10.2922 14.661 13.5317 -20.0345 -10.2923 -20.0345 -3.71425 GPRESSAVG: 4875000 -1.48964 14.463 -10.3104 14.8793 13.7087 -19.7534 -10.3963 -20.3281 -3.72512 TIMING: 4875000 CPU: 12772.4, 0.00265798/step Wall: 12772.4, 0.00265798/step, 3.78393 hours remaining, 208.656250 MB of memory in use. ENERGY: 4875000 588.3928 1822.2303 1713.6458 105.3381 -211664.0643 17973.4922 0.0000 0.0000 34255.0541 -155205.9109 297.0776 -189460.9650 -155114.7532 300.5998 -177.4297 -140.9170 562946.7559 2.8219 2.8313 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4875000 PRESSURE: 4876000 -168.717 -1.36223 70.898 -1.36117 -136.845 -1.87501 70.8993 -1.87554 -338.587 GPRESSURE: 4876000 -124.534 18.9121 122.973 -33.4655 -159.351 -33.2185 92.3448 91.6619 -262.203 PRESSAVG: 4876000 29.2348 -15.0955 -14.2651 -15.0955 7.37938 18.224 -14.2651 18.224 -8.13351 GPRESSAVG: 4876000 29.2748 -14.7161 -14.3091 -15.3685 7.61413 18.4104 -13.798 18.5095 -8.33874 TIMING: 4876000 CPU: 12775, 0.00257099/step Wall: 12775, 0.00257099/step, 3.65937 hours remaining, 208.656250 MB of memory in use. ENERGY: 4876000 590.9300 1770.0818 1713.8780 89.3199 -212168.4558 17984.3417 0.0000 0.0000 34520.8873 -155499.0172 299.3830 -190019.9045 -155410.9848 298.5049 -214.7166 -182.0295 562451.4341 9.4936 9.5167 LDB: ============= START OF LOAD BALANCING ============== 12778.9 LDB: ============== END OF LOAD BALANCING =============== 12778.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12778.9 LDB: ============= START OF LOAD BALANCING ============== 12779.1 LDB: Largest compute 5827 load 0.018467 is 15.4% of average load 0.119643 LDB: Average compute 0.001330 is 1.1% of average load 0.119643 LDB: TIME 12779.1 LOAD: AVG 0.119643 MAX 0.166865 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.453 MB LDB: TIME 12779.1 LOAD: AVG 0.119643 MAX 0.166865 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.527 MB LDB: TIME 12779.1 LOAD: AVG 0.119643 MAX 0.166865 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.527 MB LDB: ============== END OF LOAD BALANCING =============== 12779.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12779.2 PRESSURE: 4877000 130.147 85.2162 30.8741 85.2161 125.486 122.842 30.8741 122.843 -58.0945 GPRESSURE: 4877000 133.97 31.8605 93.1652 135.917 220.145 128.485 34.273 156.146 -53.1006 PRESSAVG: 4877000 29.636 -13.6053 8.69735 -13.6053 -27.2409 23.7446 8.69733 23.7446 4.1515 GPRESSAVG: 4877000 29.8836 -13.6983 8.37297 -13.4218 -27.2238 23.6084 8.44912 23.4223 3.9075 TIMING: 4877000 CPU: 12777.5, 0.00259068/step Wall: 12777.5, 0.00259068/step, 3.68668 hours remaining, 209.636719 MB of memory in use. ENERGY: 4877000 640.0529 1799.0411 1737.4075 87.4039 -212400.1887 18462.3315 0.0000 0.0000 34619.5117 -155054.4402 300.2384 -189673.9518 -154967.7551 299.6417 65.8460 100.3383 562632.4683 2.1822 2.1891 PRESSURE: 4878000 -97.6147 128.65 106.857 128.651 152.71 -37.1801 106.857 -37.1793 -103.452 GPRESSURE: 4878000 -32.972 175.565 201.706 153.21 169.987 -122.063 32.1569 -88.4043 -72.5844 PRESSAVG: 4878000 20.0116 15.6033 -6.05722 15.6033 -6.21935 -12.1836 -6.05721 -12.1836 -35.5483 GPRESSAVG: 4878000 19.602 15.9938 -5.85678 15.4057 -6.09019 -12.0847 -6.19389 -12.1506 -35.4481 TIMING: 4878000 CPU: 12780.1, 0.00256965/step Wall: 12780.1, 0.00256965/step, 3.65604 hours remaining, 209.855469 MB of memory in use. ENERGY: 4878000 606.6806 1807.1981 1761.8455 105.2903 -212165.5944 18261.8044 0.0000 0.0000 34362.9530 -155259.8226 298.0133 -189622.7756 -155165.8175 299.6962 -16.1187 21.4770 562614.5522 -7.2520 -7.3121 PRESSURE: 4879000 -198.957 -72.8096 33.3694 -72.8097 -249.393 82.506 33.3697 82.5059 167.48 GPRESSURE: 4879000 -147.379 -114.211 84.4104 -42.9766 -255.798 155.964 -20.0423 70.4213 227.776 PRESSAVG: 4879000 -26.3851 13.1936 -10.7435 13.1937 -3.89983 16.8262 -10.7435 16.8262 46.8139 GPRESSAVG: 4879000 -26.1262 12.8457 -10.6126 12.861 -4.17995 16.5979 -10.3341 16.8065 46.5277 TIMING: 4879000 CPU: 12782.7, 0.00256167/step Wall: 12782.7, 0.00256167/step, 3.64398 hours remaining, 209.925781 MB of memory in use. ENERGY: 4879000 588.0511 1702.4758 1745.5278 110.3344 -212012.4435 17937.1728 0.0000 0.0000 34492.3452 -155436.5363 299.1355 -189928.8816 -155339.8429 299.2845 -93.6235 -58.4668 560970.7972 5.5097 5.4072 PRESSURE: 4880000 -138.841 143.506 87.8722 143.507 -3.43744 145.453 87.8712 145.452 21.3351 GPRESSURE: 4880000 -74.9875 207.142 58.2204 47.6254 25.2821 198.946 95.6119 82.5477 12.5533 PRESSAVG: 4880000 -33.1736 11.4438 14.1631 11.4438 -29.0762 32.0319 14.1631 32.0319 62.4495 GPRESSAVG: 4880000 -33.3024 11.192 14.3119 12.0384 -29.1641 32.1589 13.9158 32.7032 62.7107 TIMING: 4880000 CPU: 12785.2, 0.00256489/step Wall: 12785.2, 0.00256489/step, 3.64785 hours remaining, 209.925781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4880000 601.1666 1862.8718 1705.6915 97.2748 -212061.2502 18082.6673 0.0000 0.0000 34648.9269 -155062.6513 300.4935 -189711.5782 -154970.6625 299.2699 -40.3144 -12.3840 561631.6622 0.0666 0.0814 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4880000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4880000 WRITING COORDINATES TO RESTART FILE AT STEP 4880000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4880000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 12789.2 LDB: ============== END OF LOAD BALANCING =============== 12789.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12789.2 LDB: ============= START OF LOAD BALANCING ============== 12789.4 LDB: Largest compute 5827 load 0.017736 is 14.8% of average load 0.119700 LDB: Average compute 0.001329 is 1.1% of average load 0.119700 LDB: TIME 12789.5 LOAD: AVG 0.1197 MAX 0.164522 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.688 MB LDB: TIME 12789.5 LOAD: AVG 0.1197 MAX 0.164522 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.891 MB LDB: TIME 12789.5 LOAD: AVG 0.1197 MAX 0.164522 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.891 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12789.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12789.5 PRESSURE: 4881000 10.5298 91.4991 -12.1615 91.4988 -78.6536 8.61326 -12.1619 8.61392 -95.5469 GPRESSURE: 4881000 67.2747 30.6283 36.3529 98.914 -17.5571 -78.842 -83.746 17.4622 -124.411 PRESSAVG: 4881000 -21.1701 16.4561 35.1396 16.4561 -4.15405 7.25241 35.1396 7.25245 18.7066 GPRESSAVG: 4881000 -21.2484 16.7766 35.465 16.0331 -3.94134 7.05013 34.3322 6.96653 18.6841 TIMING: 4881000 CPU: 12787.8, 0.00260459/step Wall: 12787.8, 0.00260459/step, 3.70358 hours remaining, 207.371094 MB of memory in use. ENERGY: 4881000 605.6302 1761.4444 1740.9575 103.1649 -212017.1147 18132.0248 0.0000 0.0000 34630.0876 -155043.8053 300.3301 -189673.8929 -154950.9398 300.2973 -54.5569 -24.8976 563117.0146 -2.2059 -2.1685 PRESSURE: 4882000 -112.872 -89.4461 1.762 -89.4463 252.291 -99.2724 1.76121 -99.2718 -36.5354 GPRESSURE: 4882000 -81.7708 -158.762 -16.5292 7.97266 283.508 -38.2822 -5.25344 -97.9796 -11.2242 PRESSAVG: 4882000 -40.2262 -2.16071 46.6702 -2.16072 54.916 9.09123 46.6702 9.09124 -12.581 GPRESSAVG: 4882000 -40.0987 -2.27406 46.913 -1.65462 54.5459 9.78871 47.4029 8.65939 -12.4238 TIMING: 4882000 CPU: 12790.4, 0.00256429/step Wall: 12790.4, 0.00256429/step, 3.64557 hours remaining, 207.371094 MB of memory in use. ENERGY: 4882000 627.9907 1760.6371 1726.0091 99.6708 -212489.7731 18406.5896 0.0000 0.0000 34360.4468 -155508.4290 297.9916 -189868.8758 -155420.1500 299.2044 34.2947 63.5043 561114.5368 0.7029 0.6745 PRESSURE: 4883000 15.3098 50.6536 -72.5526 50.6534 28.0441 -110.655 -72.5519 -110.655 152.455 GPRESSURE: 4883000 56.3607 71.384 -71.6894 68.582 71.9792 -75.7306 -93.2538 -250.316 181.599 PRESSAVG: 4883000 -13.6922 2.30153 6.13742 2.30154 12.1701 -3.87441 6.13742 -3.87441 21.3659 GPRESSAVG: 4883000 -13.7296 2.2729 5.9124 2.39225 12.3575 -4.35548 6.10784 -3.45005 21.2675 TIMING: 4883000 CPU: 12793, 0.0025697/step Wall: 12793, 0.0025697/step, 3.65255 hours remaining, 207.371094 MB of memory in use. ENERGY: 4883000 598.3669 1752.2559 1738.3000 97.6690 -212649.2364 18536.2870 0.0000 0.0000 34570.0752 -155356.2824 299.8096 -189926.3576 -155271.7326 298.5827 65.2696 103.3129 562399.5442 6.6146 6.6318 PRESSURE: 4884000 -56.6874 -1.08307 -18.3473 -1.08291 8.6745 -80.2221 -18.3471 -80.2212 97.3145 GPRESSURE: 4884000 43.263 -55.9255 -1.11555 28.2607 20.5303 -48.5919 48.0098 -94.5157 88.076 PRESSAVG: 4884000 -9.67064 -2.95906 23.9004 -2.95909 18.622 28.4821 23.9004 28.4821 -17.8863 GPRESSAVG: 4884000 -9.83171 -3.24396 23.6648 -2.9082 18.6007 28.9417 24.1644 28.6332 -18.0076 TIMING: 4884000 CPU: 12795.5, 0.0025649/step Wall: 12795.5, 0.0025649/step, 3.645 hours remaining, 207.371094 MB of memory in use. ENERGY: 4884000 604.0689 1794.3045 1705.9655 104.8292 -212569.5603 18446.6711 0.0000 0.0000 34424.3195 -155489.4016 298.5456 -189913.7210 -155392.6091 298.6752 16.4339 50.6231 561998.5813 -2.9783 -3.0795 LDB: ============= START OF LOAD BALANCING ============== 12799.5 LDB: ============== END OF LOAD BALANCING =============== 12799.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12799.5 LDB: ============= START OF LOAD BALANCING ============== 12799.7 LDB: Largest compute 5827 load 0.018155 is 15.2% of average load 0.119607 LDB: Average compute 0.001336 is 1.1% of average load 0.119607 LDB: TIME 12799.7 LOAD: AVG 0.119607 MAX 0.163893 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.582 MB LDB: TIME 12799.7 LOAD: AVG 0.119607 MAX 0.163893 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.605 MB LDB: TIME 12799.7 LOAD: AVG 0.119607 MAX 0.163893 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.605 MB LDB: ============== END OF LOAD BALANCING =============== 12799.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12799.7 PRESSURE: 4885000 25.2679 58.3183 -85.2936 58.3187 -155.085 82.0001 -85.2937 81.9997 -151.724 GPRESSURE: 4885000 35.0554 74.1872 -133.508 49.7772 -121.491 41.705 32.2973 122.936 -99.9609 PRESSAVG: 4885000 17.9076 -12.5383 7.71925 -12.5383 -21.5758 23.0097 7.71922 23.0098 -1.41356 GPRESSAVG: 4885000 17.7814 -12.4581 7.44989 -12.2931 -21.6727 23.3479 7.81417 22.9917 -1.02031 TIMING: 4885000 CPU: 12798.1, 0.00258406/step Wall: 12798.1, 0.00258406/step, 3.67152 hours remaining, 208.585938 MB of memory in use. ENERGY: 4885000 616.5499 1809.0993 1734.6593 94.3510 -212531.6664 18183.3574 0.0000 0.0000 34372.2784 -155721.3711 298.0942 -190093.6496 -155629.1313 298.1772 -93.8471 -62.1322 561107.9407 -1.6939 -1.6372 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4885000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4885000 WRITING COORDINATES TO RESTART FILE AT STEP 4885000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4885000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4886000 7.56723 54.0454 83.1498 54.045 -122.511 21.4629 83.1491 21.4607 -215.836 GPRESSURE: 4886000 40.9972 -75.7383 115.042 47.5708 -79.7088 -3.77488 81.3174 -0.276888 -183.907 PRESSAVG: 4886000 1.10634 11.343 -3.02805 11.343 18.837 34.4918 -3.02806 34.4918 -7.19925 GPRESSAVG: 4886000 1.54426 11.2308 -3.17884 10.7486 18.6485 33.8623 -2.82851 34.5983 -7.43669 TIMING: 4886000 CPU: 12800.9, 0.0027301/step Wall: 12800.9, 0.0027301/step, 3.87825 hours remaining, 208.781250 MB of memory in use. ENERGY: 4886000 604.1319 1822.7650 1723.1508 103.7671 -212219.5233 18147.5243 0.0000 0.0000 34362.6813 -155455.5030 298.0110 -189818.1842 -155355.9694 298.7620 -110.2601 -74.2060 562198.1247 4.2480 4.2520 PRESSURE: 4887000 -33.9639 -140.301 -46.6133 -140.301 -111.472 -61.5207 -46.6136 -61.5206 -309.181 GPRESSURE: 4887000 16.7908 -143.324 -84.1396 -122.253 -81.6181 -61.5689 57.1606 -90.83 -281.212 PRESSAVG: 4887000 8.85959 -20.4864 13.1241 -20.4864 -1.59391 15.7924 13.1241 15.7924 16.6289 GPRESSAVG: 4887000 8.82465 -20.2986 13.164 -19.957 -1.63533 16.2312 13.0802 15.6524 16.6091 TIMING: 4887000 CPU: 12803.4, 0.0025669/step Wall: 12803.4, 0.0025669/step, 3.64571 hours remaining, 208.781250 MB of memory in use. ENERGY: 4887000 599.0705 1826.0312 1728.3165 93.3696 -212101.0848 18219.2122 0.0000 0.0000 34405.8413 -155229.2435 298.3853 -189635.0848 -155145.0960 298.9096 -151.5389 -115.3464 562987.5878 7.9648 7.9328 PRESSURE: 4888000 -256.742 -248.208 11.0852 -248.208 -43.5613 90.5813 11.0843 90.5799 -211.997 GPRESSURE: 4888000 -259.77 -222.644 2.31732 -259.03 16.9039 53.9101 38.9865 63.0631 -166.376 PRESSAVG: 4888000 35.571 -36.9116 -14.3863 -36.9116 21.9133 12.197 -14.3863 12.1969 -48.294 GPRESSAVG: 4888000 35.3557 -36.6551 -14.2472 -37.2082 21.77 12.0433 -14.7044 12.4367 -47.9944 TIMING: 4888000 CPU: 12806, 0.00256713/step Wall: 12806, 0.00256713/step, 3.64533 hours remaining, 208.781250 MB of memory in use. ENERGY: 4888000 592.4473 1823.7172 1717.0899 100.5358 -212391.4017 18210.0640 0.0000 0.0000 34416.5330 -155531.0145 298.4780 -189947.5475 -155437.0349 299.5247 -170.7666 -136.4140 563091.5436 3.0634 3.0438 LDB: ============= START OF LOAD BALANCING ============== 12809.9 LDB: ============== END OF LOAD BALANCING =============== 12809.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12809.9 LDB: ============= START OF LOAD BALANCING ============== 12810.2 LDB: Largest compute 5827 load 0.018779 is 15.7% of average load 0.119685 LDB: Average compute 0.001331 is 1.1% of average load 0.119685 LDB: TIME 12810.2 LOAD: AVG 0.119685 MAX 0.16414 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.324 MB LDB: TIME 12810.2 LOAD: AVG 0.119685 MAX 0.16414 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.348 MB LDB: TIME 12810.2 LOAD: AVG 0.119685 MAX 0.16414 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.348 MB LDB: ============== END OF LOAD BALANCING =============== 12810.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12810.2 PRESSURE: 4889000 -82.1515 121.687 -61.3832 121.688 -72.3683 54.4297 -61.3835 54.4312 -331.163 GPRESSURE: 4889000 -29.3745 134.562 -147.958 59.329 -20.7239 27.9333 -33.4637 43.9426 -332.11 PRESSAVG: 4889000 -6.14325 -16.1529 11.9949 -16.1529 21.9077 9.7424 11.9949 9.74235 -13.9819 GPRESSAVG: 4889000 -6.15614 -16.1277 11.8864 -16.3754 22.0729 9.81511 12.0746 9.56316 -13.9707 TIMING: 4889000 CPU: 12808.6, 0.00257701/step Wall: 12808.6, 0.00257701/step, 3.65864 hours remaining, 206.566406 MB of memory in use. ENERGY: 4889000 572.8909 1769.7150 1747.1336 101.7773 -212073.9749 17912.9710 0.0000 0.0000 34263.8931 -155705.5939 297.1543 -189969.4870 -155614.1225 298.5445 -161.8943 -127.4028 562014.9396 0.5942 0.6487 PRESSURE: 4890000 -138.047 34.1771 53.9816 34.1785 -65.6189 -91.9218 53.9806 -91.9217 15.3843 GPRESSURE: 4890000 -162.88 34.4475 27.6182 67.7144 -31.0141 -76.2654 62.2142 -62.5283 94.4141 PRESSAVG: 4890000 -7.61182 -32.2281 -4.89192 -32.2281 21.4766 -0.347926 -4.89196 -0.347931 1.9095 GPRESSAVG: 4890000 -7.9757 -31.8185 -4.81384 -32.3393 22.04 -0.204282 -4.88026 -0.0771249 1.56253 TIMING: 4890000 CPU: 12811.1, 0.00256478/step Wall: 12811.1, 0.00256478/step, 3.64056 hours remaining, 206.769531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4890000 587.3333 1754.3670 1720.1281 110.1649 -212336.3242 18245.7160 0.0000 0.0000 34563.6307 -155354.9842 299.7537 -189918.6149 -155262.4576 298.4330 -62.7606 -33.1600 561896.6349 5.2581 5.2089 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4890000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4890000 WRITING COORDINATES TO RESTART FILE AT STEP 4890000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4890000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4891000 -34.3327 -144.074 28.066 -144.075 45.2075 -54.4925 28.0657 -54.4933 162.78 GPRESSURE: 4891000 38.7787 -184.48 51.8926 -89.8752 62.0852 -128.9 23.3373 12.5145 166.591 PRESSAVG: 4891000 -28.4567 2.62249 -14.3605 2.62249 -25.6795 9.39633 -14.3605 9.39636 34.3949 GPRESSAVG: 4891000 -28.5662 2.37003 -14.7897 3.03635 -25.8402 9.6805 -14.3865 9.16421 34.6002 TIMING: 4891000 CPU: 12813.7, 0.00260281/step Wall: 12813.7, 0.00260281/step, 3.69383 hours remaining, 206.769531 MB of memory in use. ENERGY: 4891000 618.3735 1749.7156 1724.7439 100.5481 -212685.8603 18574.2565 0.0000 0.0000 34453.9359 -155464.2868 298.8024 -189918.2227 -155370.7861 299.1632 57.8851 89.1516 562065.8764 -6.5804 -6.6020 PRESSURE: 4892000 -39.6458 -220.333 -154.346 -220.333 114.889 -47.1557 -154.347 -47.1545 145.628 GPRESSURE: 4892000 39.7741 -259.549 -193.188 -213.607 175.925 -26.7756 -116.928 -107.822 104.323 PRESSAVG: 4892000 -15.1688 -9.25817 -4.23637 -9.25818 10.1522 18.0394 -4.23643 18.0394 5.70051 GPRESSAVG: 4892000 -15.0496 -9.31284 -3.87339 -9.00145 10.3556 17.9965 -3.90803 18.1754 5.35726 TIMING: 4892000 CPU: 12816.3, 0.00256464/step Wall: 12816.3, 0.00256464/step, 3.63894 hours remaining, 206.769531 MB of memory in use. ENERGY: 4892000 613.5050 1784.0003 1719.6960 109.8894 -212549.6126 18379.9202 0.0000 0.0000 34430.3079 -155512.2938 298.5975 -189942.6016 -155419.2681 299.1124 73.6235 106.6741 562114.2235 0.2280 0.2211 LDB: ============= START OF LOAD BALANCING ============== 12820.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 12820.2 LDB: =============== DONE WITH MIGRATION ================ 12820.2 LDB: ============= START OF LOAD BALANCING ============== 12820.5 LDB: Largest compute 5795 load 0.017242 is 14.4% of average load 0.119671 LDB: Average compute 0.001332 is 1.1% of average load 0.119671 LDB: TIME 12820.5 LOAD: AVG 0.119671 MAX 0.162695 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.582 MB LDB: TIME 12820.5 LOAD: AVG 0.119671 MAX 0.162695 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.711 MB LDB: TIME 12820.5 LOAD: AVG 0.119671 MAX 0.162695 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.711 MB LDB: ============== END OF LOAD BALANCING =============== 12820.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12820.5 PRESSURE: 4893000 -156.206 77.4815 167.178 77.4821 -150.959 3.45623 167.178 3.45639 -151.201 GPRESSURE: 4893000 -127.419 57.1881 86.0435 35.6875 -84.1193 -95.5733 175.673 83.0994 -144.246 PRESSAVG: 4893000 -21.5514 -18.1649 3.60614 -18.1649 9.0439 -13.5738 3.60609 -13.5738 -3.22673 GPRESSAVG: 4893000 -21.4735 -17.8623 3.38595 -18.7132 8.75575 -13.618 3.25856 -13.8824 -2.63387 TIMING: 4893000 CPU: 12818.9, 0.0025765/step Wall: 12818.9, 0.0025765/step, 3.65505 hours remaining, 208.074219 MB of memory in use. ENERGY: 4893000 637.0368 1758.0606 1709.7003 93.8950 -212634.1375 18246.4041 0.0000 0.0000 34424.0652 -155764.9754 298.5433 -190189.0406 -155670.2848 298.6276 -152.7886 -118.5946 561711.3619 -5.2448 -5.1172 PRESSURE: 4894000 -300.905 -6.94331 -74.4232 -6.94147 -114.905 -129.802 -74.4236 -129.804 -144.556 GPRESSURE: 4894000 -263.363 -41.7145 -74.428 -25.3415 -68.5671 -75.8646 17.5622 -159.55 -127.32 PRESSAVG: 4894000 11.2003 -23.4679 9.92935 -23.4679 24.4231 7.79091 9.9293 7.7909 -30.6094 GPRESSAVG: 4894000 11.3422 -23.4145 10.3041 -23.7846 24.6544 7.71028 9.77945 8.32019 -30.6923 TIMING: 4894000 CPU: 12821.4, 0.00256251/step Wall: 12821.4, 0.00256251/step, 3.6345 hours remaining, 208.289062 MB of memory in use. ENERGY: 4894000 592.0040 1790.7069 1722.7118 104.3732 -212265.2634 17971.5049 0.0000 0.0000 34335.4700 -155748.4926 297.7750 -190083.9626 -155651.2529 298.1534 -186.7885 -153.0832 560930.0827 1.6714 1.7681 PRESSURE: 4895000 -175.156 -129.495 1.71118 -129.496 -21.6175 -54.4686 1.71117 -54.4691 21.5082 GPRESSURE: 4895000 -235.145 -179.344 -46.1769 -85.9658 13.3332 -89.3683 21.091 -2.09793 150.549 PRESSAVG: 4895000 -44.6629 -29.3778 -10.8299 -29.3778 12.8201 23.8494 -10.8299 23.8495 21.3228 GPRESSAVG: 4895000 -44.7121 -29.6003 -10.6423 -28.4997 12.7451 23.5262 -11.1036 23.8983 21.4056 TIMING: 4895000 CPU: 12824, 0.00256842/step Wall: 12824, 0.00256842/step, 3.64217 hours remaining, 208.289062 MB of memory in use. ENERGY: 4895000 596.9199 1833.8466 1729.0668 110.4063 -212343.5787 18050.5675 0.0000 0.0000 34619.4715 -155403.3002 300.2380 -190022.7717 -155311.7488 298.9833 -58.4216 -23.7540 560116.7544 -3.5067 -3.5205 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4895000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4895000 WRITING COORDINATES TO RESTART FILE AT STEP 4895000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4895000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4896000 -99.6519 81.8572 -53.9649 81.8565 -66.488 -115.944 -53.9665 -115.946 -53.783 GPRESSURE: 4896000 -31.9439 53.6719 -65.0132 56.1159 -30.0559 -24.8199 -39.8496 -170.917 -64.0342 PRESSAVG: 4896000 -23.4993 -11.7267 -17.6441 -11.7267 -5.04037 -10.0775 -17.6442 -10.0775 41.1001 GPRESSAVG: 4896000 -23.4943 -11.3502 -17.7499 -12.2114 -4.87364 -10.0489 -17.3736 -10.1366 40.8024 TIMING: 4896000 CPU: 12826.6, 0.00258598/step Wall: 12826.6, 0.00258598/step, 3.66635 hours remaining, 208.289062 MB of memory in use. ENERGY: 4896000 613.5679 1747.4681 1738.0331 111.1145 -211892.9115 18082.6750 0.0000 0.0000 34406.3669 -155193.6860 298.3899 -189600.0529 -155092.8942 299.3520 -73.3076 -42.0113 561027.0978 4.1868 4.1448 LDB: ============= START OF LOAD BALANCING ============== 12830.5 LDB: ============== END OF LOAD BALANCING =============== 12830.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12830.5 LDB: ============= START OF LOAD BALANCING ============== 12830.8 LDB: Largest compute 5795 load 0.017311 is 14.5% of average load 0.119537 LDB: Average compute 0.001332 is 1.1% of average load 0.119537 LDB: TIME 12830.8 LOAD: AVG 0.119537 MAX 0.164265 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.812 MB LDB: TIME 12830.8 LOAD: AVG 0.119537 MAX 0.164265 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.832 MB LDB: TIME 12830.8 LOAD: AVG 0.119537 MAX 0.164265 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.832 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12830.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12830.8 PRESSURE: 4897000 -200.448 -34.695 103.62 -34.6959 62.2655 153.042 103.622 153.042 183.066 GPRESSURE: 4897000 -157.776 -36.3162 86.6199 -28.2936 113.242 175.347 102.157 147.057 188.162 PRESSAVG: 4897000 -18.1133 -39.4265 -2.85237 -39.4265 5.18341 18.7726 -2.85238 18.7726 30.8708 GPRESSAVG: 4897000 -17.8007 -39.3134 -2.87673 -39.4088 4.90154 19.0439 -3.23708 18.6628 30.7403 TIMING: 4897000 CPU: 12829.2, 0.00257549/step Wall: 12829.2, 0.00257549/step, 3.65076 hours remaining, 209.097656 MB of memory in use. ENERGY: 4897000 648.1361 1847.7323 1710.8114 103.0858 -212428.2392 18413.3088 0.0000 0.0000 34254.3235 -155450.8413 297.0713 -189705.1648 -155360.9195 299.9113 14.9610 47.8758 562391.8039 5.9803 5.9470 PRESSURE: 4898000 25.5083 149.881 -65.2633 149.881 138.832 -50.5521 -65.2624 -50.5517 -46.9773 GPRESSURE: 4898000 47.0006 124.143 75.9414 182.886 158.851 -57.0956 -137.819 56.8129 8.71808 PRESSAVG: 4898000 13.6103 -21.216 -40.4704 -21.216 0.722153 1.47407 -40.4704 1.47408 -8.92441 GPRESSAVG: 4898000 13.3674 -20.9083 -40.1503 -21.2633 0.632421 1.51543 -40.0673 1.458 -8.7215 TIMING: 4898000 CPU: 12831.7, 0.00255564/step Wall: 12831.7, 0.00255564/step, 3.62191 hours remaining, 209.164062 MB of memory in use. ENERGY: 4898000 606.0890 1859.3722 1723.2581 109.7104 -212524.7351 18235.0082 0.0000 0.0000 34632.8788 -155358.4186 300.3543 -189991.2974 -155265.5425 299.6542 39.1210 71.5231 561750.4234 1.8027 1.7594 PRESSURE: 4899000 -291.887 -13.0055 28.0136 -13.0065 -426.244 -61.7804 28.0137 -61.7789 -178.218 GPRESSURE: 4899000 -313.336 55.1552 -24.7093 -68.013 -395.457 -86.7211 46.4207 -28.6169 -91.7136 PRESSAVG: 4899000 -51.9455 8.76385 -14.2697 8.76385 37.1441 13.7498 -14.2698 13.7497 16.7822 GPRESSAVG: 4899000 -51.8364 8.55043 -15.1239 8.94369 37.179 13.7112 -14.7686 14.1048 16.4726 TIMING: 4899000 CPU: 12834.3, 0.00255592/step Wall: 12834.3, 0.00255592/step, 3.62159 hours remaining, 209.183594 MB of memory in use. ENERGY: 4899000 612.8758 1739.8132 1702.4796 105.0155 -211692.5304 17784.3883 0.0000 0.0000 34580.0862 -155167.8718 299.8964 -189747.9580 -155076.6644 300.2441 -298.7832 -266.8356 562400.4575 0.6603 0.6050 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4900000 WRITING COORDINATES TO RESTART FILE AT STEP 4900000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4900000 0.0776155 6.3654 58.1696 6.36628 109.115 60.5013 58.1691 60.5005 161.75 GPRESSURE: 4900000 -8.07713 9.78273 80.7984 32.8667 189.363 -19.4575 108.164 132.58 200.434 PRESSAVG: 4900000 -42.1506 6.37965 43.001 6.37966 4.95974 10.8403 43.0009 10.8403 42.7165 GPRESSAVG: 4900000 -42.4041 6.69243 43.4817 6.26472 5.1548 10.8964 42.9756 10.521 42.6365 TIMING: 4900000 CPU: 12836.9, 0.00263793/step Wall: 12836.9, 0.00263793/step, 3.73707 hours remaining, 209.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4900000 609.2222 1771.2128 1703.0173 91.6959 -211965.4171 18200.9207 0.0000 0.0000 34752.9483 -154836.4000 301.3956 -189589.3483 -154741.7936 300.1469 90.3143 127.2400 559961.2149 1.8419 1.7957 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4900000 WRITING VELOCITIES TO RESTART FILE AT STEP 4900000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 12840.9 LDB: ============== END OF LOAD BALANCING =============== 12840.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12840.9 LDB: ============= START OF LOAD BALANCING ============== 12841.1 LDB: Largest compute 5826 load 0.017441 is 14.6% of average load 0.119632 LDB: Average compute 0.001334 is 1.1% of average load 0.119632 LDB: TIME 12841.1 LOAD: AVG 0.119632 MAX 0.16602 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.043 MB LDB: TIME 12841.1 LOAD: AVG 0.119632 MAX 0.16602 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.047 MB LDB: TIME 12841.1 LOAD: AVG 0.119632 MAX 0.16602 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.047 MB LDB: ============== END OF LOAD BALANCING =============== 12841.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12841.1 PRESSURE: 4901000 74.6423 36.3775 -17.828 36.3772 -188.586 -13.0098 -17.8275 -13.0093 -102.312 GPRESSURE: 4901000 42.116 -24.8077 -66.0434 88.5988 -163.647 69.3758 33.8615 1.04647 -6.70399 PRESSAVG: 4901000 -2.1102 10.7199 -8.53833 10.7198 -47.3164 0.465198 -8.53831 0.465228 54.0929 GPRESSAVG: 4901000 -2.03603 10.3724 -9.01636 10.9798 -47.5068 0.31904 -8.63908 1.02665 54.3239 TIMING: 4901000 CPU: 12839.5, 0.0025853/step Wall: 12839.5, 0.0025853/step, 3.66179 hours remaining, 208.210938 MB of memory in use. ENERGY: 4901000 636.5016 1814.8092 1697.4902 93.6901 -212217.3424 18156.1482 0.0000 0.0000 34469.2455 -155349.4575 298.9352 -189818.7030 -155261.1601 300.1418 -72.0851 -42.7449 561883.1516 1.5554 1.5937 PRESSURE: 4902000 219.254 121.553 -131.403 121.553 353.348 119.879 -131.402 119.878 129.85 GPRESSURE: 4902000 269.935 105.112 -130.025 79.4066 394.863 71.1715 -213.984 62.4356 131.186 PRESSAVG: 4902000 -30.9331 23.4307 7.11547 23.4307 15.0658 -12.2591 7.11551 -12.2591 -0.477592 GPRESSAVG: 4902000 -30.883 23.7536 7.23848 23.1457 14.9261 -11.9056 7.71735 -12.8535 -0.34611 TIMING: 4902000 CPU: 12842.1, 0.00257189/step Wall: 12842.1, 0.00257189/step, 3.64208 hours remaining, 208.414062 MB of memory in use. ENERGY: 4902000 604.2131 1798.0148 1724.3050 103.1022 -212285.6532 18507.9975 0.0000 0.0000 34550.5119 -154997.5086 299.6400 -189548.0205 -154911.2967 299.8563 234.1509 265.3277 561446.4352 -5.4483 -5.4344 PRESSURE: 4903000 166.678 27.7005 33.7528 27.7004 302.049 -82.5614 33.754 -82.5607 169.218 GPRESSURE: 4903000 139.136 -26.3438 90.5307 61.8069 388.89 -160.668 -60.1274 -15.0055 210.685 PRESSAVG: 4903000 9.98996 8.76751 11.9146 8.76751 27.4947 -3.40386 11.9147 -3.40388 -31.6707 GPRESSAVG: 4903000 9.64134 8.38436 12.2568 9.02458 27.6889 -3.81915 11.4941 -2.69775 -31.5481 TIMING: 4903000 CPU: 12844.6, 0.00256555/step Wall: 12844.6, 0.00256555/step, 3.63239 hours remaining, 208.414062 MB of memory in use. ENERGY: 4903000 602.6402 1806.7764 1739.6349 115.7069 -212434.0302 18602.9502 0.0000 0.0000 34770.5774 -154795.7442 301.5485 -189566.3216 -154709.0681 300.7302 212.6483 246.2370 561604.7674 1.9380 1.9274 PRESSURE: 4904000 128.705 -175.044 -96.817 -175.044 12.7557 204.24 -96.8176 204.239 507.459 GPRESSURE: 4904000 196.504 -220.834 -48.5075 -166.269 38.9854 123.308 -109.623 333.482 521.241 PRESSAVG: 4904000 24.9386 -8.23988 24.5041 -8.23992 -22.4083 3.92191 24.5041 3.9219 9.27903 GPRESSAVG: 4904000 25.2309 -8.12982 24.7223 -8.3747 -22.2916 4.27073 24.6295 3.48911 8.84354 TIMING: 4904000 CPU: 12847.2, 0.00256708/step Wall: 12847.2, 0.00256708/step, 3.63384 hours remaining, 208.414062 MB of memory in use. ENERGY: 4904000 597.6075 1763.5007 1737.0951 95.8236 -212330.2247 18522.1447 0.0000 0.0000 34690.3290 -154923.7238 300.8525 -189614.0529 -154828.3804 300.3844 216.3065 252.2435 561823.9559 3.9364 3.9276 LDB: ============= START OF LOAD BALANCING ============== 12851.1 LDB: ============== END OF LOAD BALANCING =============== 12851.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12851.1 LDB: ============= START OF LOAD BALANCING ============== 12851.4 LDB: Largest compute 5826 load 0.019795 is 16.6% of average load 0.119585 LDB: Average compute 0.001337 is 1.1% of average load 0.119585 LDB: TIME 12851.4 LOAD: AVG 0.119585 MAX 0.163225 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.402 MB LDB: TIME 12851.4 LOAD: AVG 0.119585 MAX 0.163225 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.473 MB LDB: TIME 12851.4 LOAD: AVG 0.119585 MAX 0.163225 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.473 MB LDB: ============== END OF LOAD BALANCING =============== 12851.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12851.4 PRESSURE: 4905000 109.528 -65.1445 41.9743 -65.1455 -206.292 12.7196 41.9743 12.7205 141.862 GPRESSURE: 4905000 154.919 -116.975 -1.6149 -128.64 -162.493 -0.94669 74.528 2.96425 146.98 PRESSAVG: 4905000 20.7272 -37.513 -4.17307 -37.513 -38.6658 -19.3886 -4.17308 -19.3885 20.2119 GPRESSAVG: 4905000 20.6611 -37.5134 -4.27812 -37.6461 -38.6458 -19.5512 -4.11325 -19.6255 20.2691 TIMING: 4905000 CPU: 12849.8, 0.00258227/step Wall: 12849.8, 0.00258227/step, 3.65463 hours remaining, 208.585938 MB of memory in use. ENERGY: 4905000 574.9724 1820.2179 1721.8341 92.9260 -212241.8410 18370.1151 0.0000 0.0000 34573.8420 -155087.9334 299.8423 -189661.7754 -154994.5907 300.6912 15.0326 46.4687 563472.3480 0.7578 0.7614 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4905000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4905000 WRITING COORDINATES TO RESTART FILE AT STEP 4905000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4905000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4906000 -254.776 15.4459 87.4199 15.446 44.8307 -58.5958 87.4179 -58.597 19.6917 GPRESSURE: 4906000 -255.666 25.7302 -8.04841 16.7791 80.2534 -73.5657 75.3322 -92.4424 87.0935 PRESSAVG: 4906000 3.88964 -13.3196 -23.1786 -13.3196 -0.390755 -0.465461 -23.1786 -0.465386 5.76594 GPRESSAVG: 4906000 3.92473 -13.6603 -23.494 -13.0715 -0.339693 -0.651213 -23.2848 -0.326778 5.83882 TIMING: 4906000 CPU: 12852.4, 0.00259841/step Wall: 12852.4, 0.00259841/step, 3.67674 hours remaining, 208.777344 MB of memory in use. ENERGY: 4906000 596.9329 1718.5690 1731.3708 94.2660 -212205.0404 18214.4601 0.0000 0.0000 34788.3294 -155061.1123 301.7024 -189849.4417 -154966.5163 300.4347 -63.4179 -29.4397 562813.0814 3.0883 3.1413 PRESSURE: 4907000 -346.754 -115.101 -57.7338 -115.1 -63.1778 26.322 -57.7339 26.3214 -148.406 GPRESSURE: 4907000 -301.145 -114.672 -83.2769 -108.36 -35.3084 -26.6854 -3.24122 -2.27074 -114.867 PRESSAVG: 4907000 7.4781 19.4431 1.34393 19.4431 12.314 33.487 1.34391 33.487 -21.9798 GPRESSAVG: 4907000 7.62558 19.3239 1.21158 19.2633 12.322 33.785 1.36387 33.2319 -21.9838 TIMING: 4907000 CPU: 12855, 0.00256934/step Wall: 12855, 0.00256934/step, 3.6349 hours remaining, 208.777344 MB of memory in use. ENERGY: 4907000 610.1643 1729.1159 1733.1527 128.7385 -211816.1182 18103.6623 0.0000 0.0000 34371.4888 -155139.7958 298.0874 -189511.2846 -155044.8497 299.2471 -186.1128 -150.4401 563054.6411 -0.7292 -0.6787 PRESSURE: 4908000 -68.6393 153.472 -9.59597 153.472 79.4073 -38.0656 -9.59501 -38.0655 212.806 GPRESSURE: 4908000 18.4164 72.2185 18.682 187.019 89.3127 67.1382 -22.7603 -121.016 216.892 PRESSAVG: 4908000 18.4827 -17.1891 5.14893 -17.189 -5.87035 5.96606 5.14894 5.96602 -21.1534 GPRESSAVG: 4908000 18.6603 -16.9508 5.06435 -17.0751 -5.99636 6.158 4.90987 6.11477 -21.084 TIMING: 4908000 CPU: 12857.5, 0.00256306/step Wall: 12857.5, 0.00256306/step, 3.6253 hours remaining, 208.777344 MB of memory in use. ENERGY: 4908000 577.4175 1793.0150 1730.9864 89.3952 -212334.5722 18260.4568 0.0000 0.0000 34491.8100 -155391.4913 299.1309 -189883.3012 -155292.3415 299.3040 74.5247 108.2071 561235.1109 -2.8470 -2.8067 LDB: ============= START OF LOAD BALANCING ============== 12861.4 LDB: ============== END OF LOAD BALANCING =============== 12861.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12861.4 LDB: ============= START OF LOAD BALANCING ============== 12861.7 LDB: Largest compute 5826 load 0.019899 is 16.6% of average load 0.119547 LDB: Average compute 0.001336 is 1.1% of average load 0.119547 LDB: TIME 12861.7 LOAD: AVG 0.119547 MAX 0.165334 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.07 MB LDB: TIME 12861.7 LOAD: AVG 0.119547 MAX 0.165334 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.148 MB LDB: TIME 12861.7 LOAD: AVG 0.119547 MAX 0.165334 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.148 MB LDB: ============== END OF LOAD BALANCING =============== 12861.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12861.7 PRESSURE: 4909000 -13.2044 65.8028 2.62306 65.8016 68.6068 15.1467 2.6229 15.1468 123.283 GPRESSURE: 4909000 49.1065 -59.4592 66.3871 98.895 119.597 -50.8489 -80.8998 18.3035 108.13 PRESSAVG: 4909000 7.0014 -0.402318 -1.32693 -0.402283 32.1488 13.7438 -1.32691 13.7438 -19.9117 GPRESSAVG: 4909000 6.96151 -0.817835 -1.14617 -0.272059 32.2431 13.7303 -1.13446 13.6905 -19.9212 TIMING: 4909000 CPU: 12860.1, 0.00257549/step Wall: 12860.1, 0.00257549/step, 3.64217 hours remaining, 208.527344 MB of memory in use. ENERGY: 4909000 612.5110 1803.1913 1739.1725 101.7336 -212220.3932 18397.2686 0.0000 0.0000 34599.0741 -154967.4421 300.0611 -189566.5162 -154876.4763 299.5307 59.5619 92.2777 563203.6948 6.4128 6.4278 PRESSURE: 4910000 -110.581 8.43879 24.0534 8.43828 -246.63 208.187 24.0537 208.188 -217.427 GPRESSURE: 4910000 -38.7594 -33.6616 87.1915 68.4484 -250.031 180.533 3.27841 193.157 -198.615 PRESSAVG: 4910000 -39.2153 -0.819152 -13.6644 -0.819152 38.8507 18.2303 -13.6645 18.2303 -26.9276 GPRESSAVG: 4910000 -39.2885 -0.372981 -13.4604 -1.07715 38.7 17.9027 -14.2 18.4613 -27.1845 TIMING: 4910000 CPU: 12862.7, 0.00256696/step Wall: 12862.7, 0.00256696/step, 3.6294 hours remaining, 208.546875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4910000 612.4557 1788.7186 1743.5549 104.8151 -211817.1631 17915.7531 0.0000 0.0000 34520.2463 -155131.6195 299.3775 -189651.8657 -155032.1877 299.7008 -191.5462 -162.4686 561865.0536 -9.0974 -9.2576 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4910000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4910000 WRITING COORDINATES TO RESTART FILE AT STEP 4910000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4910000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4911000 396.49 -77.2539 -56.6222 -77.253 -205.889 65.7421 -56.6222 65.7416 -280.385 GPRESSURE: 4911000 392.244 -124.636 -17.3161 -1.55769 -106.245 98.0132 5.80783 21.6736 -285.603 PRESSAVG: 4911000 17.3682 31.6901 -21.4848 31.6901 -13.3916 25.2493 -21.4848 25.2493 12.945 GPRESSAVG: 4911000 17.1274 31.5987 -21.2642 31.7447 -13.4361 25.3864 -21.4661 25.4602 13.2496 TIMING: 4911000 CPU: 12865.2, 0.00257621/step Wall: 12865.2, 0.00257621/step, 3.64176 hours remaining, 208.546875 MB of memory in use. ENERGY: 4911000 581.9575 1721.2279 1729.9198 105.1767 -212117.0514 18144.4506 0.0000 0.0000 34495.4096 -155338.9092 299.1621 -189834.3188 -155241.1032 299.5260 -29.9277 0.1320 561992.3182 5.6405 5.6470 PRESSURE: 4912000 -254.353 -108.42 145.944 -108.42 -322.232 -115.553 145.944 -115.554 -82.5093 GPRESSURE: 4912000 -137.054 -115.841 149.12 -200.516 -303.613 -100.862 62.9136 -115.667 -137.951 PRESSAVG: 4912000 -11.9809 4.30479 17.3645 4.30481 44.8668 10.1278 17.3646 10.1278 -17.7976 GPRESSAVG: 4912000 -11.8427 4.13485 16.8193 4.20383 45.0063 10.1185 17.7971 10.2067 -17.8229 TIMING: 4912000 CPU: 12867.8, 0.00255737/step Wall: 12867.8, 0.00255737/step, 3.61441 hours remaining, 208.546875 MB of memory in use. ENERGY: 4912000 594.0360 1754.8926 1729.2538 105.6714 -212210.5933 17966.7809 0.0000 0.0000 34737.0166 -155322.9419 301.2574 -190059.9585 -155233.5339 299.1924 -219.6982 -192.8730 561297.6464 5.0294 5.1136 LDB: ============= START OF LOAD BALANCING ============== 12871.7 LDB: ============== END OF LOAD BALANCING =============== 12871.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12871.7 LDB: ============= START OF LOAD BALANCING ============== 12872 LDB: Largest compute 5826 load 0.018874 is 15.8% of average load 0.119546 LDB: Average compute 0.001330 is 1.1% of average load 0.119546 LDB: TIME 12872 LOAD: AVG 0.119546 MAX 0.164261 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.68 MB LDB: TIME 12872 LOAD: AVG 0.119546 MAX 0.164261 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.68 MB LDB: TIME 12872 LOAD: AVG 0.119546 MAX 0.164261 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.68 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12872 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12872 PRESSURE: 4913000 279.816 -20.1747 -15.8998 -20.1745 20.652 -96.7023 -15.8988 -96.7021 -195.01 GPRESSURE: 4913000 303.357 -48.2846 -13.6968 -20.3345 66.5039 -123.573 -47.7638 4.20741 -156.914 PRESSAVG: 4913000 65.2099 -10.1867 12.7275 -10.1867 -27.0424 15.3299 12.7275 15.3298 -36.9153 GPRESSAVG: 4913000 65.3931 -10.2086 12.7657 -9.94272 -27.0527 14.8577 12.8502 15.4883 -36.9521 TIMING: 4913000 CPU: 12870.4, 0.00257309/step Wall: 12870.4, 0.00257309/step, 3.63592 hours remaining, 207.613281 MB of memory in use. ENERGY: 4913000 564.9625 1804.8429 1697.5061 101.7572 -212073.9507 18131.7642 0.0000 0.0000 34410.9025 -155362.2153 298.4292 -189773.1178 -155266.2460 299.4434 35.1527 70.9826 560130.5800 0.4174 0.4628 PRESSURE: 4914000 144.355 -65.2709 6.80844 -65.271 -161.529 52.5225 6.80861 52.523 318.934 GPRESSURE: 4914000 225.402 -16.019 -21.2178 -93.4898 -104.784 -23.6738 58.4385 196.404 287.283 PRESSAVG: 4914000 -4.3554 -21.4669 -19.1737 -21.4669 3.01663 -32.8332 -19.1736 -32.8331 -0.858732 GPRESSAVG: 4914000 -4.42564 -20.9615 -19.0719 -21.7178 2.96646 -32.7314 -19.4769 -32.918 -0.736999 TIMING: 4914000 CPU: 12872.9, 0.00256085/step Wall: 12872.9, 0.00256085/step, 3.61791 hours remaining, 207.613281 MB of memory in use. ENERGY: 4914000 568.0609 1761.8380 1721.8947 105.9835 -212325.9803 18388.9082 0.0000 0.0000 34449.1285 -155330.1664 298.7607 -189779.2949 -155235.4868 299.5007 100.5869 135.9672 561716.0466 -0.7325 -0.7321 PRESSURE: 4915000 -66.3995 108.443 40.1452 108.442 -154.613 125.057 40.1456 125.056 -129.322 GPRESSURE: 4915000 -54.0886 105.749 42.6196 118.724 -99.0761 71.118 106.368 170.515 -93.552 PRESSAVG: 4915000 12.4967 3.50831 6.7496 3.50833 -8.995 34.5598 6.74963 34.5599 10.1683 GPRESSAVG: 4915000 12.3039 3.53453 6.42642 3.42565 -8.88398 34.9439 6.91484 34.9212 9.97121 TIMING: 4915000 CPU: 12875.5, 0.00256948/step Wall: 12875.5, 0.00256948/step, 3.62939 hours remaining, 207.613281 MB of memory in use. ENERGY: 4915000 621.8701 1795.3601 1744.1525 93.6110 -212865.3027 18387.2076 0.0000 0.0000 34701.9908 -155521.1106 300.9537 -190223.1014 -155429.0007 299.3572 -116.7781 -82.2389 562833.6251 4.5567 4.4637 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4915000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4915000 WRITING COORDINATES TO RESTART FILE AT STEP 4915000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4915000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4916000 -55.3776 1.22912 -21.7897 1.22987 -136.633 55.1838 -21.7892 55.1849 -168.913 GPRESSURE: 4916000 -66.0358 26.6816 20.5054 14.6471 -118.206 32.0632 -31.2698 47.2103 -87.439 PRESSAVG: 4916000 -9.93654 -16.533 -4.69355 -16.533 6.47534 52.8835 -4.69357 52.8835 2.00265 GPRESSAVG: 4916000 -10.0546 -16.3681 -4.17369 -16.7681 6.49231 52.8651 -5.35375 52.5419 1.86051 TIMING: 4916000 CPU: 12878.2, 0.00266775/step Wall: 12878.2, 0.00266775/step, 3.76746 hours remaining, 207.613281 MB of memory in use. ENERGY: 4916000 624.7910 1796.1468 1731.3929 112.7829 -211979.4009 18056.0189 0.0000 0.0000 34342.0946 -155316.1737 297.8325 -189658.2683 -155219.2647 297.9864 -120.3078 -90.5602 561960.1016 -0.4862 -0.5673 LDB: ============= START OF LOAD BALANCING ============== 12882.1 LDB: ============== END OF LOAD BALANCING =============== 12882.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12882.1 LDB: ============= START OF LOAD BALANCING ============== 12882.4 LDB: Largest compute 5827 load 0.018885 is 15.8% of average load 0.119615 LDB: Average compute 0.001336 is 1.1% of average load 0.119615 LDB: TIME 12882.4 LOAD: AVG 0.119615 MAX 0.164715 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.094 MB LDB: TIME 12882.4 LOAD: AVG 0.119615 MAX 0.164715 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.301 MB LDB: TIME 12882.4 LOAD: AVG 0.119615 MAX 0.164715 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.301 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12882.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12882.4 PRESSURE: 4917000 -121.543 79.6148 -7.81928 79.6161 17.7622 -16.8792 -7.8184 -16.8789 5.72617 GPRESSURE: 4917000 -114.881 54.9111 -125.064 102.031 29.6766 -98.4206 57.6212 -7.20628 87.6109 PRESSAVG: 4917000 -54.57 -31.8773 2.7148 -31.8773 -10.6991 -10.3792 2.71478 -10.3792 46.8822 GPRESSAVG: 4917000 -54.449 -31.965 2.15664 -31.8715 -10.8547 -10.4232 3.29498 -10.2514 46.9852 TIMING: 4917000 CPU: 12880.8, 0.00259073/step Wall: 12880.8, 0.00259073/step, 3.65797 hours remaining, 207.410156 MB of memory in use. ENERGY: 4917000 591.6700 1778.6332 1720.9602 96.0931 -212071.1078 18278.7954 0.0000 0.0000 34579.9794 -155024.9766 299.8955 -189604.9559 -154932.9011 299.5849 -32.6850 0.8023 561808.9460 -6.1289 -6.1062 PRESSURE: 4918000 -73.4959 -97.0827 -153.811 -97.0829 -139.185 34.076 -153.81 34.0751 -198.251 GPRESSURE: 4918000 3.02819 0.58237 -210.279 -2.65535 -122.092 48.861 -213.356 -96.654 -190.646 PRESSAVG: 4918000 -19.3376 -0.732262 -14.2552 -0.732229 18.8136 13.5293 -14.2552 13.5294 3.51106 GPRESSAVG: 4918000 -19.3983 -0.709914 -14.0988 -0.327929 19.0112 13.4403 -14.507 13.6387 3.2833 TIMING: 4918000 CPU: 12883.3, 0.00257152/step Wall: 12883.3, 0.00257152/step, 3.63013 hours remaining, 208.074219 MB of memory in use. ENERGY: 4918000 613.3867 1796.4001 1716.8827 102.0878 -211696.1593 18037.4506 0.0000 0.0000 34905.1497 -154524.8018 302.7156 -189429.9515 -154434.3861 300.6244 -136.9775 -103.2368 563063.8332 0.9957 0.9654 PRESSURE: 4919000 263.683 79.733 -6.21716 79.7339 -52.5818 -17.8699 -6.21646 -17.8689 115.345 GPRESSURE: 4919000 271.295 89.6784 9.96107 147.724 -5.48623 29.9101 -38.9839 -13.5774 167.428 PRESSAVG: 4919000 -2.46884 -6.65927 -21.9394 -6.65933 -19.8981 17.2921 -21.9394 17.2921 37.1867 GPRESSAVG: 4919000 -2.68109 -6.72185 -21.8631 -6.95219 -20.0743 17.2213 -21.7034 16.9286 37.4408 TIMING: 4919000 CPU: 12885.9, 0.00256979/step Wall: 12885.9, 0.00256979/step, 3.62697 hours remaining, 208.074219 MB of memory in use. ENERGY: 4919000 607.9510 1794.3372 1727.7771 103.2759 -212089.7283 18225.8877 0.0000 0.0000 34764.0009 -154866.4986 301.4914 -189630.4995 -154776.8328 300.8077 108.8155 144.4123 561737.4047 4.9399 4.8951 PRESSURE: 4920000 -188.72 42.2442 -10.0199 42.2447 -181.43 35.9823 -10.0198 35.9807 -49.5018 GPRESSURE: 4920000 -161.76 -8.31944 -44.931 68.7931 -115.788 35.2406 -0.903404 48.8374 -29.5689 PRESSAVG: 4920000 13.9735 25.0588 13.8964 25.0588 -30.5596 9.45144 13.8964 9.45146 11.2822 GPRESSAVG: 4920000 14.1494 25.099 14.0263 24.7826 -30.3884 9.2498 14.0869 9.53568 11.0466 TIMING: 4920000 CPU: 12888.5, 0.00257179/step Wall: 12888.5, 0.00257179/step, 3.62908 hours remaining, 208.074219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4920000 595.4002 1876.9862 1731.7522 104.1507 -212233.1133 18170.1147 0.0000 0.0000 34699.2487 -155055.4606 300.9299 -189754.7093 -154958.2622 300.6242 -139.8840 -102.3723 562592.3798 -1.7680 -1.7308 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4920000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4920000 WRITING COORDINATES TO RESTART FILE AT STEP 4920000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4920000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 12892.4 LDB: ============== END OF LOAD BALANCING =============== 12892.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12892.4 LDB: ============= START OF LOAD BALANCING ============== 12892.7 LDB: Largest compute 5827 load 0.020459 is 17.1% of average load 0.119625 LDB: Average compute 0.001341 is 1.1% of average load 0.119625 LDB: TIME 12892.7 LOAD: AVG 0.119625 MAX 0.161747 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.059 MB LDB: TIME 12892.7 LOAD: AVG 0.119625 MAX 0.161747 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.059 MB LDB: TIME 12892.7 LOAD: AVG 0.119625 MAX 0.161747 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.059 MB LDB: ============== END OF LOAD BALANCING =============== 12892.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12892.7 PRESSURE: 4921000 -130.128 -54.9611 88.6988 -54.9608 -251.055 -35.373 88.699 -35.3721 -230.914 GPRESSURE: 4921000 -101.329 -2.63911 85.8993 -14.9544 -197.221 -14.6548 36.3851 -32.8208 -208.046 PRESSAVG: 4921000 -2.75786 8.62866 3.94579 8.62862 -36.1313 -7.81315 3.94579 -7.81314 42.3472 GPRESSAVG: 4921000 -2.69359 8.46878 4.01774 9.03988 -36.0924 -7.89331 4.02945 -7.84069 42.3283 TIMING: 4921000 CPU: 12891.1, 0.00263417/step Wall: 12891.1, 0.00263417/step, 3.71637 hours remaining, 208.292969 MB of memory in use. ENERGY: 4921000 581.3805 1800.1928 1722.2014 103.0064 -211905.7849 17984.2324 0.0000 0.0000 34334.7343 -155380.0370 297.7686 -189714.7713 -155286.0318 299.8292 -204.0324 -168.8653 561759.2470 1.1527 1.1807 PRESSURE: 4922000 223.909 -120.041 90.0196 -120.04 -113.841 97.7366 90.0204 97.737 42.5391 GPRESSURE: 4922000 249.037 -156.237 31.2017 -99.0908 -52.0604 40.8521 117.21 87.5821 54.0216 PRESSAVG: 4922000 -19.504 20.0255 1.44967 20.0255 -11.0602 9.84344 1.44968 9.84339 20.2248 GPRESSAVG: 4922000 -19.6656 20.0361 1.13793 19.5569 -11.0479 10.2308 1.229 9.5002 20.2756 TIMING: 4922000 CPU: 12893.7, 0.00256917/step Wall: 12893.7, 0.00256917/step, 3.62396 hours remaining, 208.312500 MB of memory in use. ENERGY: 4922000 648.5012 1785.2921 1711.5725 105.6894 -212301.3863 18361.6000 0.0000 0.0000 34451.1299 -155237.6012 298.7781 -189688.7311 -155143.7022 299.0795 50.8688 83.6661 559995.0261 -3.4465 -3.4793 PRESSURE: 4923000 -36.414 -253.599 189.163 -253.598 61.0678 -63.5712 189.164 -63.5709 -80.5845 GPRESSURE: 4923000 -37.0961 -235.05 220.583 -210.295 167.148 -77.3082 218.227 31.0493 -82.3544 PRESSAVG: 4923000 55.2312 -3.60361 -2.4695 -3.6036 -33.9479 4.35758 -2.46951 4.35754 -17.2968 GPRESSAVG: 4923000 55.3892 -3.41013 -2.69074 -3.38976 -34.0353 3.97476 -2.3139 4.48071 -17.1765 TIMING: 4923000 CPU: 12896.3, 0.00257401/step Wall: 12896.3, 0.00257401/step, 3.63006 hours remaining, 208.328125 MB of memory in use. ENERGY: 4923000 556.5022 1796.2346 1695.9216 100.1957 -212426.2436 18381.1181 0.0000 0.0000 34560.0142 -155336.2572 299.7224 -189896.2714 -155236.9392 299.9283 -18.6436 15.8993 561991.6079 1.3288 1.3924 PRESSURE: 4924000 -251.874 -22.3528 -57.0147 -22.3526 166.953 78.834 -57.0141 78.834 -65.4608 GPRESSURE: 4924000 -237.075 -3.03829 -13.7673 -56.5854 194.144 106.965 -65.5719 17.6651 -13.9508 PRESSAVG: 4924000 36.0547 1.76338 -31.3258 1.76339 -8.39709 7.22151 -31.3258 7.22152 -28.9339 GPRESSAVG: 4924000 35.835 1.25301 -31.3155 2.10574 -8.57263 7.2425 -31.0479 7.50088 -28.8134 TIMING: 4924000 CPU: 12898.8, 0.00258071/step Wall: 12898.8, 0.00258071/step, 3.6388 hours remaining, 208.328125 MB of memory in use. ENERGY: 4924000 586.2468 1825.7150 1717.7514 105.8585 -212362.3521 18098.0469 0.0000 0.0000 34592.4445 -155436.2891 300.0036 -190028.7336 -155345.0621 299.4005 -50.1275 -18.9605 561878.0286 -0.4254 -0.5170 LDB: ============= START OF LOAD BALANCING ============== 12902.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 12902.8 LDB: =============== DONE WITH MIGRATION ================ 12902.8 LDB: ============= START OF LOAD BALANCING ============== 12903 LDB: Largest compute 5827 load 0.020368 is 17.0% of average load 0.119593 LDB: Average compute 0.001348 is 1.1% of average load 0.119593 LDB: TIME 12903 LOAD: AVG 0.119593 MAX 0.159421 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.297 MB LDB: TIME 12903 LOAD: AVG 0.119593 MAX 0.159421 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.297 MB LDB: TIME 12903 LOAD: AVG 0.119593 MAX 0.159421 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.297 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12903 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12903 PRESSURE: 4925000 361.238 55.9227 -36.4752 55.9223 -54.7227 68.2123 -36.4754 68.2121 80.8171 GPRESSURE: 4925000 384.22 104.897 -46.2746 30.9727 18.5018 58.9637 -74.6498 84.594 86.6027 PRESSAVG: 4925000 26.5478 7.08905 26.1705 7.08903 -29.3206 -0.0111126 26.1705 -0.0111828 15.7275 GPRESSAVG: 4925000 26.7548 7.39274 26.6531 6.70122 -29.3699 -0.0567086 25.7815 -0.275667 15.423 TIMING: 4925000 CPU: 12901.4, 0.00259386/step Wall: 12901.4, 0.00259386/step, 3.65662 hours remaining, 207.031250 MB of memory in use. ENERGY: 4925000 559.8245 1759.0906 1716.4597 92.6535 -212405.4874 18325.9012 0.0000 0.0000 34514.1684 -155437.3895 299.3248 -189951.5579 -155346.4049 299.0264 129.1109 163.1083 561379.2360 4.3182 4.2693 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4925000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4925000 WRITING COORDINATES TO RESTART FILE AT STEP 4925000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4925000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4926000 -57.2184 131.968 72.5698 131.969 124.501 -48.5928 72.5703 -48.5928 40.7972 GPRESSURE: 4926000 -0.202678 145.649 -19.1148 73.2605 80.4081 -26.4404 132.433 -68.9856 131.179 PRESSAVG: 4926000 15.5881 -9.06188 11.6176 -9.06192 -26.1063 5.74211 11.6176 5.74211 27.917 GPRESSAVG: 4926000 15.3561 -8.89486 11.5972 -9.04549 -25.9737 5.89738 11.6481 5.6258 28.023 TIMING: 4926000 CPU: 12904.1, 0.00268834/step Wall: 12904.1, 0.00268834/step, 3.78907 hours remaining, 207.066406 MB of memory in use. ENERGY: 4926000 593.7054 1782.3130 1727.1531 108.2121 -212473.8842 18412.2593 0.0000 0.0000 34495.6884 -155354.5529 299.1645 -189850.2413 -155262.2639 299.3727 36.0266 70.4616 562938.4453 5.7996 5.8018 PRESSURE: 4927000 -197.419 -135.784 20.029 -135.784 14.3934 -94.0916 20.0292 -94.0901 -87.2465 GPRESSURE: 4927000 -145.368 -86.1014 88.1739 -247.831 28.2404 -144.071 -82.9563 -33.6126 -59.1618 PRESSAVG: 4927000 23.3357 3.18943 -0.943781 3.18944 -11.4839 -20.8622 -0.943782 -20.8622 -23.6511 GPRESSAVG: 4927000 23.4813 3.53466 -1.19203 3.17403 -11.7697 -20.5338 -0.987864 -20.7602 -23.4938 TIMING: 4927000 CPU: 12906.7, 0.00256536/step Wall: 12906.7, 0.00256536/step, 3.61502 hours remaining, 207.066406 MB of memory in use. ENERGY: 4927000 631.5264 1834.5698 1719.2944 101.2242 -212217.7082 18002.2875 0.0000 0.0000 34737.4362 -155191.3698 301.2611 -189928.8059 -155101.5338 299.2392 -90.0906 -58.7631 559612.5329 -3.9331 -3.9274 PRESSURE: 4928000 -48.6185 1.79501 90.8743 1.7953 32.0011 41.8033 90.8759 41.8035 47.0413 GPRESSURE: 4928000 8.65374 -50.9813 105.355 115.687 -11.2406 42.5317 68.8471 52.6153 124.65 PRESSAVG: 4928000 -17.4266 11.347 -2.20195 11.347 -3.07191 -11.4011 -2.20194 -11.4011 37.953 GPRESSAVG: 4928000 -17.5553 11.1865 -2.30363 11.1384 -2.85257 -11.8392 -2.33405 -11.0943 37.8797 TIMING: 4928000 CPU: 12909.2, 0.00256397/step Wall: 12909.2, 0.00256397/step, 3.61234 hours remaining, 207.066406 MB of memory in use. ENERGY: 4928000 561.3765 1853.9193 1698.3251 104.6883 -212315.1407 18152.1095 0.0000 0.0000 34550.9951 -155393.7269 299.6441 -189944.7220 -155302.2778 299.6665 10.1413 40.6878 562197.1779 5.8182 5.8239 LDB: ============= START OF LOAD BALANCING ============== 12913.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 12913.2 LDB: =============== DONE WITH MIGRATION ================ 12913.2 LDB: ============= START OF LOAD BALANCING ============== 12913.4 LDB: Largest compute 5827 load 0.020534 is 17.2% of average load 0.119633 LDB: Average compute 0.001344 is 1.1% of average load 0.119633 LDB: TIME 12913.4 LOAD: AVG 0.119633 MAX 0.161679 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.117 MB LDB: TIME 12913.4 LOAD: AVG 0.119633 MAX 0.161679 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.188 MB LDB: TIME 12913.4 LOAD: AVG 0.119633 MAX 0.161679 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.188 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12913.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12913.4 PRESSURE: 4929000 -79.1418 -54.5619 -22.7989 -54.5617 -166.628 -183.936 -22.7995 -183.934 -152.872 GPRESSURE: 4929000 -62.6725 -67.3303 -98.3402 -101.46 -99.734 -54.1388 -59.8437 -221.484 -140.917 PRESSAVG: 4929000 -0.0307698 19.5818 13.7194 19.5818 5.0001 5.74453 13.7194 5.74455 -7.85876 GPRESSAVG: 4929000 -0.0241963 19.3074 13.842 19.8265 5.05367 5.87116 13.8986 5.80368 -7.97615 TIMING: 4929000 CPU: 12911.8, 0.00258337/step Wall: 12911.8, 0.00258337/step, 3.63897 hours remaining, 207.207031 MB of memory in use. ENERGY: 4929000 618.4316 1853.3697 1722.7308 91.7738 -212362.1307 18073.9496 0.0000 0.0000 34486.8909 -155514.9843 299.0882 -190001.8751 -155417.7635 299.2694 -132.8806 -101.1077 562145.3488 -0.9631 -0.9822 PRESSURE: 4930000 -101.315 98.5799 -83.5807 98.5801 86.6466 -148.235 -83.5815 -148.234 264.357 GPRESSURE: 4930000 -20.9379 179.882 -162.075 116.833 45.6477 -58.148 -16.2995 -256.169 332.291 PRESSAVG: 4930000 -18.9051 -0.0688774 -14.3485 -0.0688982 -2.14192 -14.0308 -14.3486 -14.0308 18.2833 GPRESSAVG: 4930000 -19.2641 0.823512 -14.1121 -0.681401 -2.03364 -14.4856 -14.0523 -13.9787 18.348 TIMING: 4930000 CPU: 12914.4, 0.00257461/step Wall: 12914.4, 0.00257461/step, 3.6259 hours remaining, 207.207031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4930000 588.7721 1813.4449 1684.7736 108.5597 -212368.7255 18262.3005 0.0000 0.0000 34500.3871 -155410.4875 299.2052 -189910.8746 -155317.4311 298.7250 83.2295 119.0004 561314.6343 -0.9213 -0.9833 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4930000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4930000 WRITING COORDINATES TO RESTART FILE AT STEP 4930000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4930000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4931000 -39.9007 -8.72688 -57.5984 -8.72639 -8.42351 90.7157 -57.5976 90.7148 -132.66 GPRESSURE: 4931000 -78.2948 -43.986 -118.502 99.1052 31.3493 115.095 17.6796 94.1182 -38.0402 PRESSAVG: 4931000 -43.9309 9.41537 -30.7498 9.41536 25.8182 28.078 -30.7498 28.0779 23.0942 GPRESSAVG: 4931000 -44.2996 9.20854 -31.1755 9.80714 25.7626 28.3738 -30.9908 27.9863 22.9713 TIMING: 4931000 CPU: 12921.7, 0.00727651/step Wall: 12921.7, 0.00727651/step, 10.2457 hours remaining, 207.207031 MB of memory in use. ENERGY: 4931000 628.2562 1732.4934 1717.4057 109.5268 -211908.7043 18065.9261 0.0000 0.0000 34838.9080 -154816.1882 302.1411 -189655.0962 -154720.4285 299.4443 -60.3279 -28.3286 562841.1135 1.6605 1.4781 PRESSURE: 4932000 -154.732 70.926 119.882 70.9261 25.6715 122.909 119.882 122.909 129.043 GPRESSURE: 4932000 -136.387 59.5758 108.635 -30.5784 24.6953 44.6982 82.5788 177.974 220.495 PRESSAVG: 4932000 29.4202 12.7901 0.255196 12.7902 3.35452 1.45673 0.255146 1.45674 -20.2542 GPRESSAVG: 4932000 29.5541 12.3735 0.564651 12.835 3.36789 1.15108 0.337782 1.27423 -20.3405 TIMING: 4932000 CPU: 12924.2, 0.00256874/step Wall: 12924.2, 0.00256874/step, 3.61621 hours remaining, 207.207031 MB of memory in use. ENERGY: 4932000 589.1421 1834.9764 1713.3692 103.0295 -212118.3047 18322.7372 0.0000 0.0000 34611.3987 -154943.6515 300.1680 -189555.0502 -154852.5446 300.2907 -0.0056 36.2676 562805.0552 4.1735 4.1938 LDB: ============= START OF LOAD BALANCING ============== 12928.2 LDB: ============== END OF LOAD BALANCING =============== 12928.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12928.2 LDB: ============= START OF LOAD BALANCING ============== 12928.4 LDB: Largest compute 5826 load 0.019872 is 16.6% of average load 0.119644 LDB: Average compute 0.001347 is 1.1% of average load 0.119644 LDB: TIME 12928.4 LOAD: AVG 0.119644 MAX 0.160714 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.117 MB LDB: TIME 12928.4 LOAD: AVG 0.119644 MAX 0.160714 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.32 MB LDB: TIME 12928.4 LOAD: AVG 0.119644 MAX 0.160714 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.32 MB LDB: ============== END OF LOAD BALANCING =============== 12928.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12928.4 PRESSURE: 4933000 -14.7938 75.1788 66.7262 75.1798 63.3805 -33.3118 66.7271 -33.3124 -198.608 GPRESSURE: 4933000 63.8685 -7.28565 83.4262 11.9263 114.385 -49.824 88.7211 3.77168 -227.67 PRESSAVG: 4933000 20.0123 37.9978 11.2961 37.9977 4.80398 0.742355 11.2961 0.74237 -8.0751 GPRESSAVG: 4933000 20.1822 37.9344 11.0829 37.841 4.70512 0.708971 11.2546 0.55389 -8.3776 TIMING: 4933000 CPU: 12926.8, 0.00257824/step Wall: 12926.8, 0.00257824/step, 3.62888 hours remaining, 207.722656 MB of memory in use. ENERGY: 4933000 585.2177 1776.4870 1697.7974 86.7960 -211625.9557 18011.3453 0.0000 0.0000 34584.1292 -154884.1831 299.9315 -189468.3123 -154785.1989 300.1386 -50.0071 -16.4721 562728.3001 5.5804 5.5032 PRESSURE: 4934000 188.239 31.3052 -51.2731 31.3059 -14.1772 -37.9525 -51.2723 -37.9535 0.0306235 GPRESSURE: 4934000 254.475 73.5742 -49.7325 63.1189 -18.9017 -75.9905 -55.2361 -99.7532 42.1937 PRESSAVG: 4934000 13.8015 2.00019 10.1402 2.00023 19.4757 -17.0531 10.1401 -17.0531 -24.7743 GPRESSAVG: 4934000 13.7844 1.55555 10.0316 2.46677 19.2402 -16.9717 9.96103 -16.9661 -24.5778 TIMING: 4934000 CPU: 12929.4, 0.00257041/step Wall: 12929.4, 0.00257041/step, 3.61715 hours remaining, 207.945312 MB of memory in use. ENERGY: 4934000 594.8920 1732.6094 1730.3858 114.0851 -212192.9563 18415.2106 0.0000 0.0000 34582.7738 -155022.9995 299.9197 -189605.7733 -154924.6044 300.4649 58.0308 92.5891 562528.5747 2.8343 2.8156 PRESSURE: 4935000 -116.311 174.887 -175.153 174.886 -357.749 17.1184 -175.153 17.1212 -77.2479 GPRESSURE: 4935000 -91.5318 168.634 -262.855 206.099 -334.9 9.03831 -66.7506 88.3522 -22.7943 PRESSAVG: 4935000 -2.68369 16.5375 -28.2008 16.5375 -35.0366 11.8813 -28.2007 11.8813 42.8359 GPRESSAVG: 4935000 -2.72017 16.551 -28.1152 16.5994 -35.0437 11.7925 -27.7448 12.0784 42.9389 TIMING: 4935000 CPU: 12932, 0.00257696/step Wall: 12932, 0.00257696/step, 3.62564 hours remaining, 207.945312 MB of memory in use. ENERGY: 4935000 620.0699 1752.1781 1726.9317 92.2824 -211366.0187 17856.6138 0.0000 0.0000 34730.4629 -154587.4799 301.2006 -189317.9428 -154487.8650 300.4852 -183.7695 -149.7420 564245.0006 1.7052 1.7250 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4935000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4935000 WRITING COORDINATES TO RESTART FILE AT STEP 4935000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4935000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4936000 -104.517 43.4115 -58.7031 43.4104 8.34694 -84.2325 -58.7025 -84.2326 -224.818 GPRESSURE: 4936000 -51.6732 117.321 -74.6478 38.407 9.83278 -74.9844 -105.912 -21.7072 -178.341 PRESSAVG: 4936000 5.30273 3.07984 -15.2853 3.07983 4.71016 2.42371 -15.2853 2.42369 -29.8029 GPRESSAVG: 4936000 5.33616 3.26634 -15.3577 2.92525 4.74341 2.68398 -15.0424 2.38283 -29.9119 TIMING: 4936000 CPU: 12934.6, 0.00264039/step Wall: 12934.6, 0.00264039/step, 3.71415 hours remaining, 207.945312 MB of memory in use. ENERGY: 4936000 591.5042 1770.1277 1692.4975 103.7671 -212183.8761 18212.3582 0.0000 0.0000 34725.5842 -155088.0373 301.1583 -189813.6215 -154993.9918 300.4899 -106.9959 -73.3937 562419.1248 -6.5967 -6.6108 LDB: ============= START OF LOAD BALANCING ============== 12938.5 LDB: ============== END OF LOAD BALANCING =============== 12938.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12938.5 LDB: ============= START OF LOAD BALANCING ============== 12938.8 LDB: Largest compute 5826 load 0.020958 is 17.5% of average load 0.119608 LDB: Average compute 0.001345 is 1.1% of average load 0.119608 LDB: TIME 12938.8 LOAD: AVG 0.119608 MAX 0.160219 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.812 MB LDB: TIME 12938.8 LOAD: AVG 0.119608 MAX 0.160219 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.887 MB LDB: TIME 12938.8 LOAD: AVG 0.119608 MAX 0.160219 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.887 MB LDB: ============== END OF LOAD BALANCING =============== 12938.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12938.8 PRESSURE: 4937000 -293.675 88.8995 88.7189 88.8993 -261.742 90.3015 88.719 90.3033 -217.323 GPRESSURE: 4937000 -221.543 142.064 85.2812 79.8312 -308.712 114.676 -4.22267 127.43 -139.42 PRESSAVG: 4937000 -10.078 -16.4167 11.0018 -16.4167 -27.28 -2.16179 11.0018 -2.16179 12.2168 GPRESSAVG: 4937000 -10.0348 -16.4104 11.1748 -16.3682 -27.2536 -2.03249 10.5669 -2.27928 12.0833 TIMING: 4937000 CPU: 12937.2, 0.00257301/step Wall: 12937.2, 0.00257301/step, 3.61865 hours remaining, 207.062500 MB of memory in use. ENERGY: 4937000 608.6605 1756.1813 1711.0447 100.4617 -212044.8418 17900.7949 0.0000 0.0000 34820.6305 -155147.0682 301.9826 -189967.6987 -155049.2935 300.2890 -257.5804 -223.2251 561671.6404 -8.3804 -8.4017 PRESSURE: 4938000 45.512 -20.4134 118.934 -20.4144 -3.68534 84.972 118.934 84.9716 -254.608 GPRESSURE: 4938000 37.4133 -41.055 81.4584 71.0005 61.9788 112.205 96.4018 30.213 -196.881 PRESSAVG: 4938000 2.57103 12.739 13.5053 12.739 1.68973 -6.70309 13.5053 -6.7031 -3.40899 GPRESSAVG: 4938000 2.53067 12.718 13.0688 12.0506 1.73211 -6.41474 13.5351 -7.18829 -3.26218 TIMING: 4938000 CPU: 12939.8, 0.0025634/step Wall: 12939.8, 0.0025634/step, 3.60442 hours remaining, 207.062500 MB of memory in use. ENERGY: 4938000 575.7236 1779.1158 1742.3332 87.5542 -212260.8167 18046.1851 0.0000 0.0000 34705.4975 -155324.4072 300.9841 -190029.9047 -155225.2625 299.9180 -70.9272 -32.4963 560636.0491 0.2839 0.3335 PRESSURE: 4939000 -67.1271 -53.4662 85.8016 -53.4662 -39.9953 149.39 85.8018 149.391 93.5529 GPRESSURE: 4939000 0.365633 -70.3352 64.7893 -120.294 -59.9837 91.119 117.871 231.576 143.285 PRESSAVG: 4939000 -12.1298 18.9796 -0.432629 18.9797 -26.6301 6.09892 -0.432657 6.09893 51.2399 GPRESSAVG: 4939000 -11.9634 18.8807 -0.297798 19.118 -26.808 5.84862 -0.864572 6.59495 51.038 TIMING: 4939000 CPU: 12942.3, 0.00256004/step Wall: 12942.3, 0.00256004/step, 3.59898 hours remaining, 207.062500 MB of memory in use. ENERGY: 4939000 599.0888 1823.8338 1689.7129 95.0460 -212073.0220 18066.8986 0.0000 0.0000 34472.3193 -155326.1227 298.9618 -189798.4419 -155238.5762 299.5439 -4.5232 27.8889 559870.5602 4.1600 4.0889 PRESSURE: 4940000 48.4874 -105.41 -61.0415 -105.41 186.375 -92.358 -61.0412 -92.3576 -5.25172 GPRESSURE: 4940000 95.9404 -146.681 -105.131 -105.563 192.961 20.9771 -111.673 -91.8597 40.341 PRESSAVG: 4940000 -9.38267 -7.91454 2.18063 -7.91455 18.095 -13.8922 2.18061 -13.8922 -11.2988 GPRESSAVG: 4940000 -9.69356 -8.16356 2.43469 -7.8713 18.1337 -13.5242 2.219 -13.9893 -10.943 TIMING: 4940000 CPU: 12944.9, 0.00256482/step Wall: 12944.9, 0.00256482/step, 3.605 hours remaining, 207.062500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4940000 624.6442 1787.2151 1703.4002 103.6232 -212632.4846 18443.5980 0.0000 0.0000 34644.3835 -155325.6204 300.4541 -189970.0039 -155230.5478 298.8962 76.5369 109.7475 561975.2308 -0.8621 -0.8343 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4940000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4940000 WRITING COORDINATES TO RESTART FILE AT STEP 4940000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4940000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 12948.8 LDB: ============== END OF LOAD BALANCING =============== 12948.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12948.8 LDB: ============= START OF LOAD BALANCING ============== 12949.1 LDB: Largest compute 5827 load 0.020155 is 16.8% of average load 0.119648 LDB: Average compute 0.001343 is 1.1% of average load 0.119648 LDB: TIME 12949.1 LOAD: AVG 0.119648 MAX 0.160893 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 210.363 MB LDB: TIME 12949.1 LOAD: AVG 0.119648 MAX 0.160893 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.434 MB LDB: TIME 12949.1 LOAD: AVG 0.119648 MAX 0.160893 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.434 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12949.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12949.1 PRESSURE: 4941000 -52.6617 83.3681 29.4969 83.3688 -202.27 60.2069 29.4966 60.2059 -196.488 GPRESSURE: 4941000 -11.8919 123.249 18.2437 151.758 -151.366 47.4198 -16.753 -46.6651 -187.85 PRESSAVG: 4941000 -22.7499 3.29071 -6.89817 3.29071 22.5133 -20.2733 -6.89815 -20.2733 1.48229 GPRESSAVG: 4941000 -22.6587 3.35221 -7.13496 3.19786 22.5319 -20.4899 -6.71267 -20.0948 1.2514 TIMING: 4941000 CPU: 12947.5, 0.00260613/step Wall: 12947.5, 0.00260613/step, 3.66233 hours remaining, 207.593750 MB of memory in use. ENERGY: 4941000 614.3576 1810.3723 1736.2821 98.9063 -212069.2880 18046.9016 0.0000 0.0000 34367.0717 -155395.3965 298.0491 -189762.4682 -155305.5872 298.6751 -150.4735 -117.0357 562972.1159 0.4152 0.3749 PRESSURE: 4942000 -121.322 73.6743 -50.3531 73.6747 -188.301 148.719 -50.3536 148.72 -80.1989 GPRESSURE: 4942000 -73.3837 107.234 -132.157 48.4195 -150.2 68.0594 -14.1433 207.39 -55.3634 PRESSAVG: 4942000 -35.4162 0.265281 23.8895 0.265316 23.0907 4.26907 23.8895 4.26909 21.6269 GPRESSAVG: 4942000 -35.3066 0.379577 24.0509 0.294011 22.7185 4.46555 23.6294 4.06063 21.8972 TIMING: 4942000 CPU: 12950, 0.00256156/step Wall: 12950, 0.00256156/step, 3.59899 hours remaining, 207.886719 MB of memory in use. ENERGY: 4942000 607.1017 1819.8852 1712.9931 112.6653 -212023.1581 18093.9645 0.0000 0.0000 34676.0111 -155000.5372 300.7284 -189676.5483 -154897.6662 300.3742 -129.9405 -92.9824 561698.1691 3.1004 3.1030 PRESSURE: 4943000 8.32913 -100.147 -60.7892 -100.147 21.638 -43.5837 -60.7891 -43.5849 -181.328 GPRESSURE: 4943000 130.602 -91.1738 -6.9573 -93.7149 -23.9432 -110.31 -27.4058 12.7044 -166.707 PRESSAVG: 4943000 32.2093 -5.9145 10.4549 -5.91449 -16.6988 -26.4842 10.455 -26.4842 -21.8365 GPRESSAVG: 4943000 32.0382 -6.52138 10.5181 -6.26628 -16.3287 -26.7477 11.0548 -26.6322 -21.9593 TIMING: 4943000 CPU: 12952.6, 0.00256563/step Wall: 12952.6, 0.00256563/step, 3.604 hours remaining, 207.886719 MB of memory in use. ENERGY: 4943000 624.4523 1772.6805 1730.2307 99.5273 -212411.0379 18115.6372 0.0000 0.0000 34623.9068 -155444.6031 300.2765 -190068.5099 -155354.5866 299.6356 -50.4536 -20.0158 560299.7309 -2.1087 -2.0833 PRESSURE: 4944000 -161.262 33.8832 -42.8111 33.883 188.478 -115.718 -42.8102 -115.717 -222.365 GPRESSURE: 4944000 -114.81 115.408 28.399 -68.8829 202.65 -67.5407 -50.9087 -177.096 -173.038 PRESSAVG: 4944000 26.7908 -10.082 -10.148 -10.0819 0.101445 2.42427 -10.148 2.42432 -19.974 GPRESSAVG: 4944000 26.8504 -9.75346 -10.546 -10.3045 -0.0934828 3.13026 -10.1162 2.23222 -19.5366 TIMING: 4944000 CPU: 12955.2, 0.00256154/step Wall: 12955.2, 0.00256154/step, 3.59754 hours remaining, 207.886719 MB of memory in use. ENERGY: 4944000 630.2334 1711.2768 1735.4837 108.5115 -212433.8583 18197.2709 0.0000 0.0000 34506.3897 -155544.6922 299.2573 -190051.0818 -155450.1914 299.4387 -65.0498 -28.3992 559433.3729 2.3061 2.4068 LDB: ============= START OF LOAD BALANCING ============== 12959.1 LDB: ============== END OF LOAD BALANCING =============== 12959.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12959.1 LDB: ============= START OF LOAD BALANCING ============== 12959.4 LDB: Largest compute 5827 load 0.020813 is 17.4% of average load 0.119581 LDB: Average compute 0.001340 is 1.1% of average load 0.119581 LDB: TIME 12959.4 LOAD: AVG 0.119581 MAX 0.161072 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.945 MB LDB: TIME 12959.4 LOAD: AVG 0.119581 MAX 0.161072 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.148 MB LDB: TIME 12959.4 LOAD: AVG 0.119581 MAX 0.161072 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.148 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12959.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12959.4 PRESSURE: 4945000 -234.401 104.361 -87.0455 104.36 30.8313 -24.9638 -87.0449 -24.9638 -136.7 GPRESSURE: 4945000 -181.952 4.95749 -74.6654 101.214 59.3419 -82.9759 -77.1681 9.97741 -124.539 PRESSAVG: 4945000 -13.6464 31.6855 23.7055 31.6854 35.8065 -17.96 23.7055 -17.9599 -19.8496 GPRESSAVG: 4945000 -13.6402 31.5348 24.2574 31.8804 36.0955 -18.7725 23.5357 -17.735 -19.9335 TIMING: 4945000 CPU: 12957.7, 0.00257665/step Wall: 12957.7, 0.00257665/step, 3.61804 hours remaining, 208.582031 MB of memory in use. ENERGY: 4945000 585.1979 1772.7979 1760.6968 94.3551 -212382.2854 18061.9657 0.0000 0.0000 34520.8125 -155586.4594 299.3824 -190107.2719 -155499.0468 298.8654 -113.4234 -82.3831 561411.7400 0.7702 0.8406 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4945000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4945000 WRITING COORDINATES TO RESTART FILE AT STEP 4945000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4945000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4946000 -229.225 -8.14042 -122.937 -8.14047 -168.028 -73.5047 -122.936 -73.5036 242.257 GPRESSURE: 4946000 -214.72 78.6863 -152.945 -92.1063 -92.8381 -185.408 -136.854 -42.3001 246.431 PRESSAVG: 4946000 10.0766 11.3619 -20.1795 11.362 -2.49334 -11.3239 -20.1796 -11.324 4.22078 GPRESSAVG: 4946000 9.91094 11.1828 -20.7065 11.466 -2.44679 -11.2613 -19.6846 -11.321 4.40882 TIMING: 4946000 CPU: 12960.4, 0.00263212/step Wall: 12960.4, 0.00263212/step, 3.6952 hours remaining, 208.582031 MB of memory in use. ENERGY: 4946000 593.7749 1710.4309 1696.6516 97.4443 -212377.6111 18240.7039 0.0000 0.0000 34230.1014 -155808.5040 296.8612 -190038.6054 -155719.0876 298.1367 -51.6653 -20.3757 563048.5383 3.9347 3.9577 PRESSURE: 4947000 -7.32951 2.88486 74.9627 2.88454 140.95 86.3941 74.9615 86.3953 84.3177 GPRESSURE: 4947000 -31.38 43.1243 112.077 13.846 195.82 61.9324 86.2757 20.2033 151.699 PRESSAVG: 4947000 3.43164 8.2934 -24.6407 8.2934 13.8373 -11.6213 -24.6407 -11.6213 -19.6851 GPRESSAVG: 4947000 3.76975 8.23032 -24.5123 8.58446 13.7612 -11.3392 -24.9812 -11.3478 -19.6759 TIMING: 4947000 CPU: 12962.9, 0.00256271/step Wall: 12962.9, 0.00256271/step, 3.59705 hours remaining, 208.597656 MB of memory in use. ENERGY: 4947000 600.3890 1774.2182 1724.6206 111.8394 -212320.5727 18270.5187 0.0000 0.0000 34593.8021 -155245.1848 300.0154 -189838.9869 -155150.2723 298.1414 72.6461 105.3796 562784.7803 -0.8054 -0.7150 PRESSURE: 4948000 27.0048 -14.9085 -35.3604 -14.9092 -118.43 -164.635 -35.3601 -164.633 -38.9165 GPRESSURE: 4948000 29.8447 -39.8979 2.27508 23.0914 -78.4748 -200.592 8.08844 -203.832 24.643 PRESSAVG: 4948000 -3.06907 -1.06621 -1.6237 -1.06623 -25.9797 27.4464 -1.62373 27.4464 21.2543 GPRESSAVG: 4948000 -2.91988 -1.17918 -1.22262 -1.59406 -26.2429 27.1894 -1.67211 27.5178 21.3072 TIMING: 4948000 CPU: 12965.5, 0.00256138/step Wall: 12965.5, 0.00256138/step, 3.59447 hours remaining, 208.597656 MB of memory in use. ENERGY: 4948000 585.8746 1802.7105 1709.0730 100.1685 -212292.5730 18209.2046 0.0000 0.0000 34623.3285 -155262.2133 300.2715 -189885.5417 -155166.6861 299.4895 -43.4471 -7.9957 561232.6939 -2.5982 -2.6185 LDB: ============= START OF LOAD BALANCING ============== 12969.4 LDB: ============== END OF LOAD BALANCING =============== 12969.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12969.4 LDB: ============= START OF LOAD BALANCING ============== 12969.7 LDB: Largest compute 5827 load 0.020297 is 17.0% of average load 0.119564 LDB: Average compute 0.001344 is 1.1% of average load 0.119564 LDB: TIME 12969.7 LOAD: AVG 0.119564 MAX 0.161573 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.895 MB LDB: TIME 12969.7 LOAD: AVG 0.119564 MAX 0.161573 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.895 MB LDB: TIME 12969.7 LOAD: AVG 0.119564 MAX 0.161573 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.895 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12969.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12969.7 PRESSURE: 4949000 -192.843 39.8286 -2.39852 39.8288 17.1702 130.901 -2.39735 130.903 -289.208 GPRESSURE: 4949000 -166.622 -51.482 -13.9654 93.495 23.3805 121.471 -56.8622 101.796 -219.119 PRESSAVG: 4949000 13.4647 22.2964 0.808399 22.2964 -31.8022 -12.1502 0.80842 -12.1502 17.4447 GPRESSAVG: 4949000 13.4617 22.432 0.742371 22.7754 -32.0775 -11.9824 1.04104 -12.3498 17.6891 TIMING: 4949000 CPU: 12968.1, 0.00256722/step Wall: 12968.1, 0.00256722/step, 3.60196 hours remaining, 208.125000 MB of memory in use. ENERGY: 4949000 601.5474 1796.3399 1719.5913 101.7299 -212134.8206 18010.7514 0.0000 0.0000 34509.4511 -155395.4096 299.2839 -189904.8607 -155297.5166 299.4924 -154.9601 -120.7868 563016.7043 -0.2976 -0.3089 PRESSURE: 4950000 22.824 161.22 150.045 161.219 4.12533 82.3851 150.045 82.386 -69.282 GPRESSURE: 4950000 56.8897 165.438 208.57 170.827 38.6476 106.94 153.24 82.0187 -16.1383 PRESSAVG: 4950000 8.5596 5.18633 -10.7657 5.18633 21.2963 29.5086 -10.7657 29.5086 -21.6642 GPRESSAVG: 4950000 8.18846 5.28443 -10.3918 5.16286 21.7807 29.453 -10.9596 29.2032 -21.6708 TIMING: 4950000 CPU: 12970.6, 0.00256447/step Wall: 12970.6, 0.00256447/step, 3.59738 hours remaining, 208.125000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4950000 601.4807 1811.5238 1693.9593 100.7147 -212581.3597 18318.0650 0.0000 0.0000 34343.6791 -155711.9372 297.8462 -190055.6163 -155618.6728 298.7857 -14.1109 26.4664 561835.7390 2.7306 2.7661 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4950000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4950000 WRITING COORDINATES TO RESTART FILE AT STEP 4950000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4950000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4951000 351.688 -136.05 168.714 -136.05 114.011 -0.093358 168.715 -0.0937842 -137.302 GPRESSURE: 4951000 395.18 -176.28 152.55 -94.5558 132.988 6.15169 150.588 66.0764 -96.6176 PRESSAVG: 4951000 -2.79346 12.4953 -8.16317 12.4953 13.7113 5.26406 -8.16316 5.26411 -10.1499 GPRESSAVG: 4951000 -2.80224 11.9805 -8.62235 12.3396 13.8771 5.27751 -7.89147 5.60985 -10.3948 TIMING: 4951000 CPU: 12973.2, 0.00260215/step Wall: 12973.2, 0.00260215/step, 3.64952 hours remaining, 208.250000 MB of memory in use. ENERGY: 4951000 610.3760 1792.4320 1709.0928 100.7836 -212345.1608 18448.4132 0.0000 0.0000 34648.4623 -155035.6009 300.4894 -189684.0632 -154940.2935 299.8255 109.4655 143.8504 561328.6228 0.2560 0.2267 PRESSURE: 4952000 -232.271 161.981 -36.3742 161.981 -98.8471 63.0383 -36.3737 63.0379 -293.706 GPRESSURE: 4952000 -172.74 101.369 -33.21 133.048 -39.8644 10.488 -99.5127 104.39 -305.189 PRESSAVG: 4952000 61.3011 -27.686 1.28174 -27.686 -3.57586 -11.2606 1.28172 -11.2606 -52.7785 GPRESSAVG: 4952000 61.5867 -27.1707 1.21567 -28.2204 -3.74221 -10.7905 1.29436 -11.5462 -53.1477 TIMING: 4952000 CPU: 12975.8, 0.00255903/step Wall: 12975.8, 0.00255903/step, 3.58833 hours remaining, 208.250000 MB of memory in use. ENERGY: 4952000 620.8759 1826.0638 1726.0214 95.4029 -212148.4538 18041.8001 0.0000 0.0000 34555.1461 -155283.1435 299.6801 -189838.2896 -155188.1412 299.9943 -208.2747 -172.5977 562766.3731 1.6489 1.5656 LDB: ============= START OF LOAD BALANCING ============== 12979.7 LDB: ============== END OF LOAD BALANCING =============== 12979.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12979.7 LDB: ============= START OF LOAD BALANCING ============== 12980 LDB: Largest compute 5827 load 0.021047 is 17.6% of average load 0.119662 LDB: Average compute 0.001344 is 1.1% of average load 0.119662 LDB: TIME 12980 LOAD: AVG 0.119662 MAX 0.160324 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.133 MB LDB: TIME 12980 LOAD: AVG 0.119662 MAX 0.160324 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.281 MB LDB: TIME 12980 LOAD: AVG 0.119662 MAX 0.160324 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.281 MB LDB: ============== END OF LOAD BALANCING =============== 12980 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12980 PRESSURE: 4953000 132.425 59.2561 -25.1645 59.2555 185.07 75.0063 -25.1655 75.0056 -11.8823 GPRESSURE: 4953000 170.942 6.80146 85.0553 54.8852 209.994 69.4514 -53.7541 146.032 14.9825 PRESSAVG: 4953000 -9.38551 12.3933 -15.7234 12.3933 18.5632 -0.55594 -15.7234 -0.555949 -8.34608 GPRESSAVG: 4953000 -9.64165 12.1086 -14.9004 13.084 18.4788 -0.635962 -15.9343 -0.472649 -8.02864 TIMING: 4953000 CPU: 12978.4, 0.00257785/step Wall: 12978.4, 0.00257785/step, 3.61401 hours remaining, 207.777344 MB of memory in use. ENERGY: 4953000 589.0469 1746.9095 1745.3767 108.7545 -212761.0071 18547.8023 0.0000 0.0000 34395.6816 -155627.4355 298.2972 -190023.1171 -155538.4581 299.2063 101.8708 131.9727 562261.6829 0.2772 0.2695 PRESSURE: 4954000 -32.151 129.376 40.0546 129.376 -209.687 -23.2424 40.055 -23.2423 -114.85 GPRESSURE: 4954000 -41.2572 174.804 63.0176 109.837 -193.26 -3.7794 85.727 -24.668 -20.1206 PRESSAVG: 4954000 37.2552 7.32953 -7.49367 7.32951 -9.933 7.56421 -7.49372 7.56422 -16.2577 GPRESSAVG: 4954000 36.9645 7.39423 -7.78486 7.39523 -9.77344 7.56337 -7.2447 8.00415 -16.4278 TIMING: 4954000 CPU: 12980.9, 0.00256819/step Wall: 12980.9, 0.00256819/step, 3.59975 hours remaining, 207.980469 MB of memory in use. ENERGY: 4954000 651.9680 1791.9087 1730.3253 111.6265 -212204.2337 18087.8722 0.0000 0.0000 34470.0408 -155360.4922 298.9421 -189830.5329 -155266.8826 299.1614 -118.8960 -84.8793 561613.0712 3.6882 3.5878 PRESSURE: 4955000 -68.3701 119.22 107.386 119.221 18.7001 10.3684 107.385 10.3689 37.972 GPRESSURE: 4955000 41.8408 29.8764 97.8707 214.662 7.80363 -52.7772 92.8537 9.54078 40.9193 PRESSAVG: 4955000 40.5416 23.8597 3.66058 23.8597 -3.63221 -27.4317 3.66057 -27.4317 -20.0627 GPRESSAVG: 4955000 40.2894 24.0962 3.89919 23.217 -3.72695 -27.1887 3.67178 -27.6672 -19.8953 TIMING: 4955000 CPU: 12983.5, 0.00256544/step Wall: 12983.5, 0.00256544/step, 3.59517 hours remaining, 207.980469 MB of memory in use. ENERGY: 4955000 585.2936 1771.8864 1729.6122 110.1211 -212497.0024 18243.6859 0.0000 0.0000 34960.9281 -155095.4751 303.1993 -190056.4032 -155004.4082 299.9986 -3.8993 30.1879 562079.8521 5.6156 5.5557 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4955000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4955000 WRITING COORDINATES TO RESTART FILE AT STEP 4955000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4955000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4956000 -40.2596 -131.128 -143.876 -131.127 -193.372 -46.5289 -143.877 -46.5288 252.344 GPRESSURE: 4956000 31.7776 -110.313 -93.766 -130.06 -233.923 -62.3179 -121.517 -3.04766 311.817 PRESSAVG: 4956000 -32.1381 -0.945356 3.63788 -0.945375 15.4965 27.671 3.63789 27.6711 19.1885 GPRESSAVG: 4956000 -31.9507 -1.26814 3.22826 -0.586273 15.2253 27.1338 3.83345 27.6406 19.1138 TIMING: 4956000 CPU: 12986.1, 0.00258502/step Wall: 12986.1, 0.00258502/step, 3.6219 hours remaining, 207.980469 MB of memory in use. ENERGY: 4956000 596.9000 1813.3176 1729.9063 95.3623 -212117.3345 18157.6477 0.0000 0.0000 34728.3159 -154995.8848 301.1820 -189724.2007 -154900.8522 300.3324 6.2373 36.5572 560716.1019 0.8490 0.7961 LDB: ============= START OF LOAD BALANCING ============== 12990 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 12990 LDB: =============== DONE WITH MIGRATION ================ 12990 LDB: ============= START OF LOAD BALANCING ============== 12990.3 LDB: Largest compute 5826 load 0.019793 is 16.6% of average load 0.119592 LDB: Average compute 0.001341 is 1.1% of average load 0.119592 LDB: TIME 12990.3 LOAD: AVG 0.119592 MAX 0.161725 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.555 MB LDB: TIME 12990.3 LOAD: AVG 0.119592 MAX 0.161725 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.555 MB LDB: TIME 12990.3 LOAD: AVG 0.119592 MAX 0.161725 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.555 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12990.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12990.3 PRESSURE: 4957000 106.07 53.8847 -100.029 53.8842 125.846 -71.3748 -100.03 -71.3743 15.6247 GPRESSURE: 4957000 171.82 19.8811 -59.3876 11.5466 93.9488 -94.6978 -98.476 -68.2533 73.542 PRESSAVG: 4957000 64.2302 15.8313 -34.8607 15.8312 -55.9493 -6.21003 -34.8607 -6.20999 0.240834 GPRESSAVG: 4957000 64.3562 15.5875 -34.6878 16.134 -56.2307 -5.67237 -35.0299 -6.04633 0.5152 TIMING: 4957000 CPU: 12988.7, 0.00258099/step Wall: 12988.7, 0.00258099/step, 3.61553 hours remaining, 207.554688 MB of memory in use. ENERGY: 4957000 605.4032 1803.4002 1709.5456 103.6358 -212609.7675 18490.9305 0.0000 0.0000 34541.0665 -155355.7856 299.5580 -189896.8522 -155270.2217 300.0385 82.5133 113.1036 561745.0700 2.8406 2.8803 PRESSURE: 4958000 129.411 87.7025 -19.0608 87.7033 157.962 29.3737 -19.061 29.3733 -63.1392 GPRESSURE: 4958000 183.45 100.972 -30.6773 -1.34496 162.614 52.6721 -65.9651 -31.7012 -22.6106 PRESSAVG: 4958000 -18.5891 7.14263 -31.3058 7.14259 9.89825 -17.4695 -31.3059 -17.4695 23.4763 GPRESSAVG: 4958000 -18.6186 7.0489 -31.5051 6.80587 10.1033 -17.332 -31.409 -17.804 23.3055 TIMING: 4958000 CPU: 12991.2, 0.00256477/step Wall: 12991.2, 0.00256477/step, 3.59211 hours remaining, 207.554688 MB of memory in use. ENERGY: 4958000 569.8163 1831.0328 1691.8089 111.7394 -212316.8322 18264.9222 0.0000 0.0000 34539.0269 -155308.4857 299.5404 -189847.5126 -155215.2988 299.3038 74.7448 107.8177 562643.4705 4.9285 4.9300 PRESSURE: 4959000 -33.94 -116.366 -40.4806 -116.366 -186.391 -157.74 -40.4802 -157.74 -293.445 GPRESSURE: 4959000 21.413 -36.2232 -56.2913 -179.98 -167.865 -155.609 -34.882 -86.1034 -261.393 PRESSAVG: 4959000 14.477 9.50979 13.4209 9.50981 -15.6273 30.9261 13.4209 30.9261 -1.31151 GPRESSAVG: 4959000 14.4028 9.36103 13.2724 9.68541 -15.6017 30.8492 13.3896 31.3902 -1.34988 TIMING: 4959000 CPU: 12993.8, 0.00256494/step Wall: 12993.8, 0.00256494/step, 3.59163 hours remaining, 207.554688 MB of memory in use. ENERGY: 4959000 614.3199 1749.8604 1732.9119 108.9848 -211973.4081 17908.4220 0.0000 0.0000 34409.2381 -155449.6710 298.4148 -189858.9091 -155352.4262 299.2934 -171.2589 -135.9482 560659.9763 -0.8206 -0.8496 PRESSURE: 4960000 -38.7528 129.56 -17.2049 129.56 207.017 -121.564 -17.2042 -121.565 1.05444 GPRESSURE: 4960000 -24.0806 134.094 -67.815 113.488 230.661 -180.122 -20.2809 -109.651 62.885 PRESSAVG: 4960000 -3.59407 6.83249 -11.7272 6.83249 6.32044 3.7386 -11.7272 3.73857 0.639388 GPRESSAVG: 4960000 -3.62271 6.96826 -11.8017 6.78189 6.05749 4.0802 -12.1021 3.72346 1.02878 TIMING: 4960000 CPU: 12996.4, 0.00257072/step Wall: 12996.4, 0.00257072/step, 3.59901 hours remaining, 207.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4960000 606.6081 1771.6047 1715.0676 105.7506 -212509.5694 18258.9949 0.0000 0.0000 34501.7734 -155549.7700 299.2173 -190051.5434 -155459.7821 298.8101 56.4394 89.8218 561100.5591 1.1219 1.1545 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4960000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4960000 WRITING COORDINATES TO RESTART FILE AT STEP 4960000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4960000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 13000.4 LDB: ============== END OF LOAD BALANCING =============== 13000.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13000.4 LDB: ============= START OF LOAD BALANCING ============== 13000.6 LDB: Largest compute 5826 load 0.019250 is 16.1% of average load 0.119660 LDB: Average compute 0.001341 is 1.1% of average load 0.119660 LDB: TIME 13000.7 LOAD: AVG 0.11966 MAX 0.162485 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 212.18 MB LDB: TIME 13000.7 LOAD: AVG 0.11966 MAX 0.162485 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.25 MB LDB: TIME 13000.7 LOAD: AVG 0.11966 MAX 0.162485 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 212.25 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13000.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13000.7 PRESSURE: 4961000 68.2601 -4.64315 69.731 -4.64298 35.3467 38.519 69.7321 38.5209 -53.433 GPRESSURE: 4961000 59.797 -39.7637 161.432 12.1066 60.0053 75.898 37.8784 -5.24755 32.0324 PRESSAVG: 4961000 20.0197 43.4265 9.0487 43.4265 -34.5009 -19.7923 9.04868 -19.7923 9.77515 GPRESSAVG: 4961000 19.9639 43.278 9.4136 43.462 -34.4305 -20.0066 9.40896 -19.7121 9.65587 TIMING: 4961000 CPU: 12999, 0.00267068/step Wall: 12999, 0.00267068/step, 3.73821 hours remaining, 209.351562 MB of memory in use. ENERGY: 4961000 587.1018 1787.1149 1718.3162 98.2397 -212668.2117 18491.7976 0.0000 0.0000 34683.8818 -155301.7597 300.7966 -189985.6415 -155204.1413 299.5938 16.7246 50.6116 562499.7292 -1.5687 -1.6036 PRESSURE: 4962000 -297.848 -100.649 -2.60378 -100.65 -78.344 19.7759 -2.6032 19.7756 -37.8281 GPRESSURE: 4962000 -219.37 -25.1959 98.2343 -112.919 -25.629 -54.5047 20.5944 79.7794 -65.281 PRESSAVG: 4962000 -18.8532 2.94416 -6.84563 2.94415 -17.7855 12.4744 -6.84567 12.4744 37.2513 GPRESSAVG: 4962000 -18.838 2.81694 -6.91931 2.88947 -17.9516 12.292 -6.91403 12.5774 37.5592 TIMING: 4962000 CPU: 13001.6, 0.00256812/step Wall: 13001.6, 0.00256812/step, 3.59394 hours remaining, 209.554688 MB of memory in use. ENERGY: 4962000 627.0243 1834.7756 1721.3329 97.7938 -211787.3806 18034.5185 0.0000 0.0000 34444.7689 -155027.1665 298.7229 -189471.9355 -154935.2074 299.8354 -138.0067 -103.4267 563535.4808 0.2042 0.2565 PRESSURE: 4963000 -54.0229 42.4858 -11.2692 42.485 -95.2291 -79.8918 -11.2686 -79.891 93.792 GPRESSURE: 4963000 -30.7613 21.8859 -16.9765 50.6296 -73.3054 -18.1103 -60.8657 -115.789 144.065 PRESSAVG: 4963000 1.04944 -6.34973 24.2262 -6.34975 -23.2101 13.8142 24.2261 13.8142 37.6845 GPRESSAVG: 4963000 0.774273 -5.90696 24.2284 -6.83714 -23.272 13.8905 24.5144 13.5049 37.7646 TIMING: 4963000 CPU: 13004.2, 0.00256085/step Wall: 13004.2, 0.00256085/step, 3.58306 hours remaining, 209.554688 MB of memory in use. ENERGY: 4963000 602.1927 1804.5274 1736.1848 106.0479 -212221.7521 18166.8335 0.0000 0.0000 34622.8777 -155183.0880 300.2676 -189805.9657 -155095.5951 300.3731 -18.4867 13.3326 561612.8078 5.1746 5.0890 PRESSURE: 4964000 2.46681 227.17 23.4643 227.17 -246.008 -98.7997 23.4647 -98.799 -38.9412 GPRESSURE: 4964000 45.2745 220.353 -50.8255 222.741 -181.306 -69.2291 -54.2402 -63.83 -39.4335 PRESSAVG: 4964000 -1.49517 -0.275964 3.68077 -0.275912 -4.21645 12.9632 3.68075 12.9632 15.3555 GPRESSAVG: 4964000 -1.43372 -0.689009 3.79208 -0.138164 -4.13215 12.6545 3.52378 13.0179 15.1921 TIMING: 4964000 CPU: 13006.7, 0.00256555/step Wall: 13006.7, 0.00256555/step, 3.58892 hours remaining, 209.554688 MB of memory in use. ENERGY: 4964000 605.2450 1841.6770 1715.3732 112.5201 -211967.8699 18185.0086 0.0000 0.0000 34409.1245 -155098.9214 298.4138 -189508.0459 -155010.1385 300.0886 -94.1609 -58.4884 563317.3470 3.2146 3.2087 LDB: ============= START OF LOAD BALANCING ============== 13010.7 LDB: ============== END OF LOAD BALANCING =============== 13010.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13010.7 LDB: ============= START OF LOAD BALANCING ============== 13010.9 LDB: Largest compute 5826 load 0.019665 is 16.4% of average load 0.119613 LDB: Average compute 0.001346 is 1.1% of average load 0.119613 LDB: TIME 13010.9 LOAD: AVG 0.119613 MAX 0.161181 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.363 MB LDB: TIME 13010.9 LOAD: AVG 0.119613 MAX 0.161181 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.367 MB LDB: TIME 13010.9 LOAD: AVG 0.119613 MAX 0.161181 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.367 MB LDB: ============== END OF LOAD BALANCING =============== 13010.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13010.9 PRESSURE: 4965000 -71.8673 -158.156 -50.9987 -158.155 -300.706 -27.3939 -50.9986 -27.3954 -4.63097 GPRESSURE: 4965000 -55.944 -184.057 -90.3362 -101.909 -236.799 8.51921 -108.254 -20.1238 26.0401 PRESSAVG: 4965000 -4.02784 12.5176 12.7636 12.5177 10.366 22.494 12.7636 22.494 -15.7691 GPRESSAVG: 4965000 -4.04512 12.4161 12.9636 12.2279 10.3538 22.1329 13.0359 22.8208 -15.8563 TIMING: 4965000 CPU: 13009.3, 0.00258139/step Wall: 13009.3, 0.00258139/step, 3.61036 hours remaining, 208.359375 MB of memory in use. ENERGY: 4965000 610.7301 1801.5706 1731.1386 97.9588 -212000.1411 18079.0768 0.0000 0.0000 34470.8549 -155208.8113 298.9491 -189679.6662 -155107.4427 299.3526 -125.7346 -88.9011 564553.8941 -3.1436 -3.1825 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4965000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4965000 WRITING COORDINATES TO RESTART FILE AT STEP 4965000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4965000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4966000 -77.5084 19.2217 -67.9796 19.2216 264.496 -6.84811 -67.9809 -6.84799 8.63535 GPRESSURE: 4966000 12.9093 22.8273 -132.219 -9.73898 259.531 -57.3488 -41.9036 44.6076 23.2217 PRESSAVG: 4966000 -19.8149 20.359 10.8071 20.359 -9.36901 5.56002 10.8071 5.56002 21.2505 GPRESSAVG: 4966000 -20.0182 20.5123 10.5803 20.3084 -9.1641 6.01655 10.3592 5.28044 21.0747 TIMING: 4966000 CPU: 13011.9, 0.00259496/step Wall: 13011.9, 0.00259496/step, 3.62862 hours remaining, 208.562500 MB of memory in use. ENERGY: 4966000 616.4371 1792.8042 1708.7275 100.7318 -212254.6213 18193.3757 0.0000 0.0000 34808.4066 -155034.1383 301.8766 -189842.5449 -154948.9546 299.9953 65.2075 98.5539 562958.0788 -2.6445 -2.7025 PRESSURE: 4967000 109.798 154.873 173.239 154.872 233.447 4.1294 173.241 4.1312 -33.4986 GPRESSURE: 4967000 153.961 154.442 118.373 53.4143 243.624 73.8509 223.544 3.40898 16.6046 PRESSAVG: 4967000 -42.2531 -5.69769 15.7508 -5.6977 25.7529 -9.09596 15.7508 -9.09594 14.7921 GPRESSAVG: 4967000 -41.986 -5.66818 15.3445 -5.79016 25.6949 -9.47806 16.1658 -8.90839 14.8359 TIMING: 4967000 CPU: 13014.5, 0.00255676/step Wall: 13014.5, 0.00255676/step, 3.5745 hours remaining, 208.562500 MB of memory in use. ENERGY: 4967000 576.9843 1829.8040 1709.6759 100.5769 -212739.2712 18453.5289 0.0000 0.0000 34649.8635 -155418.8376 300.5016 -190068.7011 -155323.6074 299.7593 103.2488 138.0633 561102.2122 -0.5694 -0.4851 PRESSURE: 4968000 56.4742 -53.71 93.106 -53.7102 230.197 -144.214 93.1062 -144.214 134.936 GPRESSURE: 4968000 62.5533 -0.0794277 36.2375 -34.2469 288.968 -237.401 63.7345 -103.803 172.979 PRESSAVG: 4968000 -13.413 -12.5313 8.32299 -12.5313 -3.33109 -17.7972 8.32298 -17.7972 10.9671 GPRESSAVG: 4968000 -13.5853 -12.1812 8.78758 -12.3518 -3.37483 -17.2078 8.57907 -18.2083 11.0473 TIMING: 4968000 CPU: 13017, 0.00255913/step Wall: 13017, 0.00255913/step, 3.5771 hours remaining, 208.562500 MB of memory in use. ENERGY: 4968000 564.4942 1806.1766 1713.9551 106.6231 -212500.9896 18411.6820 0.0000 0.0000 34398.8399 -155499.2186 298.3246 -189898.0585 -155399.5485 299.3582 140.5358 174.8334 561185.3896 -1.9257 -1.9709 LDB: ============= START OF LOAD BALANCING ============== 13021 LDB: ============== END OF LOAD BALANCING =============== 13021 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13021 LDB: ============= START OF LOAD BALANCING ============== 13021.2 LDB: Largest compute 5826 load 0.019073 is 15.9% of average load 0.119655 LDB: Average compute 0.001341 is 1.1% of average load 0.119655 LDB: TIME 13021.2 LOAD: AVG 0.119655 MAX 0.161907 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.527 MB LDB: TIME 13021.2 LOAD: AVG 0.119655 MAX 0.161907 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.66 MB LDB: TIME 13021.2 LOAD: AVG 0.119655 MAX 0.161907 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.66 MB LDB: ============== END OF LOAD BALANCING =============== 13021.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13021.2 PRESSURE: 4969000 -77.8507 -54.0755 -122.244 -54.0772 -322.218 -112.847 -122.243 -112.847 -23.8317 GPRESSURE: 4969000 -55.9834 -142.83 -100.166 -57.713 -295.797 -137.579 -144.284 -114.741 17.4734 PRESSAVG: 4969000 21.3945 -28.2232 -4.44691 -28.2232 6.0854 -12.4814 -4.44693 -12.4813 -35.0443 GPRESSAVG: 4969000 21.097 -28.5446 -4.81849 -28.0124 6.13206 -12.5955 -4.30884 -12.2443 -34.6203 TIMING: 4969000 CPU: 13019.6, 0.00258476/step Wall: 13019.6, 0.00258476/step, 3.6122 hours remaining, 210.378906 MB of memory in use. ENERGY: 4969000 604.1668 1760.9904 1738.5481 110.9465 -212414.7820 18086.6702 0.0000 0.0000 34589.6302 -155523.8298 299.9792 -190113.4600 -155428.2137 298.5951 -141.3002 -111.4356 562701.5316 -2.5215 -2.4638 PRESSURE: 4970000 247.645 -59.7963 -73.4381 -59.7965 -105.451 45.8882 -73.4385 45.8884 179.982 GPRESSURE: 4970000 278.828 0.900695 -71.2444 -27.3851 -29.0628 8.32312 -80.8558 105.62 166.972 PRESSAVG: 4970000 17.4935 -5.57608 37.1455 -5.5761 -30.3824 -0.0643873 37.1455 -0.0643792 10.9893 GPRESSAVG: 4970000 17.7968 -5.47333 36.8303 -5.76251 -30.262 -0.174232 36.7682 -0.0336743 10.7422 TIMING: 4970000 CPU: 13022.2, 0.00256108/step Wall: 13022.2, 0.00256108/step, 3.57839 hours remaining, 210.582031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4970000 621.6006 1847.1752 1741.4410 116.9459 -212868.1183 18514.6900 0.0000 0.0000 34370.4016 -155655.8641 298.0779 -190026.2657 -155569.3594 298.3282 107.3922 138.9124 560928.1862 -0.6332 -0.5743 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4970000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4970000 WRITING COORDINATES TO RESTART FILE AT STEP 4970000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4970000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4971000 -255.285 -5.08871 49.1355 -5.08826 139.845 -9.65104 49.1361 -9.65104 40.152 GPRESSURE: 4971000 -199.266 -12.6658 24.2856 -3.88164 182.382 89.7815 20.1365 9.10882 39.7024 PRESSAVG: 4971000 29.285 -0.83405 -2.40266 -0.834023 -32.6666 8.02536 -2.40266 8.02535 1.36951 GPRESSAVG: 4971000 29.3053 -0.816983 -1.8819 -0.778334 -32.8695 7.94046 -2.57438 8.38943 1.61483 TIMING: 4971000 CPU: 13024.8, 0.00258484/step Wall: 13024.8, 0.00258484/step, 3.61088 hours remaining, 210.929688 MB of memory in use. ENERGY: 4971000 577.6657 1775.5837 1739.1312 104.1240 -212685.9129 18387.3294 0.0000 0.0000 34493.4590 -155608.6198 299.1452 -190102.0789 -155528.0086 298.8267 -25.0959 7.6061 562721.8469 -0.6707 -0.6498 PRESSURE: 4972000 -17.2508 -72.6242 -61.8382 -72.624 130.862 -44.9802 -61.8391 -44.9802 -159.144 GPRESSURE: 4972000 10.1645 -49.8384 -72.0363 -122.864 159.805 16.3906 -24.1874 -6.24163 -125.597 PRESSAVG: 4972000 -19.6381 1.04638 2.48495 1.04637 7.45095 14.1275 2.48492 14.1275 -14.0573 GPRESSAVG: 4972000 -19.489 0.571631 2.10724 1.53262 7.44167 14.4673 2.8085 13.8404 -14.303 TIMING: 4972000 CPU: 13027.3, 0.00256087/step Wall: 13027.3, 0.00256087/step, 3.57668 hours remaining, 210.957031 MB of memory in use. ENERGY: 4972000 609.7642 1759.4674 1715.3973 103.7764 -212758.5910 18350.0307 0.0000 0.0000 34679.4870 -155540.6680 300.7585 -190220.1550 -155446.4902 298.3720 -15.1775 14.7908 561157.8416 -8.7481 -8.7834 LDB: ============= START OF LOAD BALANCING ============== 13031.2 LDB: ============== END OF LOAD BALANCING =============== 13031.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13031.2 LDB: ============= START OF LOAD BALANCING ============== 13031.5 LDB: Largest compute 5837 load 0.018286 is 15.3% of average load 0.119654 LDB: Average compute 0.001340 is 1.1% of average load 0.119654 LDB: TIME 13031.5 LOAD: AVG 0.119654 MAX 0.161573 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.805 MB LDB: TIME 13031.5 LOAD: AVG 0.119654 MAX 0.161573 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.809 MB LDB: TIME 13031.5 LOAD: AVG 0.119654 MAX 0.161573 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.809 MB LDB: ============== END OF LOAD BALANCING =============== 13031.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13031.5 PRESSURE: 4973000 -142.99 -72.5752 -99.4555 -72.5738 11.7497 -88.8674 -99.4551 -88.8679 -27.9745 GPRESSURE: 4973000 -101.975 -41.8947 -113.05 -89.9723 32.319 -79.881 -108.67 -27.6081 19.1727 PRESSAVG: 4973000 12.2188 -11.0488 5.59255 -11.0488 13.3469 -1.70299 5.59255 -1.70295 -14.9511 GPRESSAVG: 4973000 11.9135 -10.6171 5.50801 -11.3651 13.256 -1.4934 5.77427 -1.56203 -14.5808 TIMING: 4973000 CPU: 13029.9, 0.00257547/step Wall: 13029.9, 0.00257547/step, 3.59636 hours remaining, 207.578125 MB of memory in use. ENERGY: 4973000 610.9005 1767.7099 1727.3849 92.9415 -212179.6434 18330.0675 0.0000 0.0000 34326.8957 -155323.7434 297.7006 -189650.6391 -155230.2387 299.0931 -53.0716 -16.8279 563103.6021 3.5382 3.5296 PRESSURE: 4974000 -271.275 3.23207 145.927 3.23272 -271.486 -83.2931 145.927 -83.2938 -211.774 GPRESSURE: 4974000 -230.104 -45.4765 147.618 15.5145 -276.757 -43.4983 212.918 -109.382 -140.272 PRESSAVG: 4974000 10.0254 6.0956 -16.8123 6.0956 18.9795 -24.1437 -16.8123 -24.1437 -32.1459 GPRESSAVG: 4974000 10.6584 5.93845 -16.8933 6.26821 18.9919 -24.2151 -16.9158 -23.9598 -32.6336 TIMING: 4974000 CPU: 13032.5, 0.00255578/step Wall: 13032.5, 0.00255578/step, 3.56816 hours remaining, 207.875000 MB of memory in use. ENERGY: 4974000 650.3393 1741.3464 1711.8214 103.2084 -212479.3244 18087.2829 0.0000 0.0000 34451.6177 -155733.7082 298.7823 -190185.3259 -155645.7720 298.7906 -251.5115 -215.7111 563303.8816 -1.0470 -0.9944 PRESSURE: 4975000 -35.867 36.424 172.057 36.423 269.658 69.1367 172.058 69.136 251.791 GPRESSURE: 4975000 19.6933 109.515 178.542 62.6606 271.772 79.1565 128.805 6.72792 297.294 PRESSAVG: 4975000 1.48916 7.93398 8.00953 7.93398 48.8872 3.51994 8.00948 3.51994 -41.2114 GPRESSAVG: 4975000 1.19402 8.0492 7.86289 7.70055 48.7028 3.49249 8.1474 3.10271 -40.9626 TIMING: 4975000 CPU: 13035, 0.00256103/step Wall: 13035, 0.00256103/step, 3.57477 hours remaining, 208.093750 MB of memory in use. ENERGY: 4975000 618.2559 1778.7790 1731.9043 105.9597 -212677.6637 18465.2602 0.0000 0.0000 34399.6248 -155577.8799 298.3314 -189977.5047 -155480.5568 298.1937 161.8604 196.2532 561071.7652 3.0550 2.9781 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4975000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4975000 WRITING COORDINATES TO RESTART FILE AT STEP 4975000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4975000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4976000 -16.4455 1.21676 -28.2577 1.21602 -219.563 -37.3764 -28.2572 -37.3753 -14.4227 GPRESSURE: 4976000 17.941 36.1157 -24.2826 -42.3032 -202.625 -64.6783 -63.6701 17.0311 37.6937 PRESSAVG: 4976000 9.0665 -35.2248 -18.9987 -35.2248 8.91796 -11.4851 -18.9986 -11.4851 -6.88718 GPRESSAVG: 4976000 9.27087 -35.449 -18.5613 -34.9033 8.96426 -11.3515 -19.5494 -11.2431 -6.74107 TIMING: 4976000 CPU: 13037.9, 0.00293442/step Wall: 13037.9, 0.00293442/step, 4.09515 hours remaining, 208.218750 MB of memory in use. ENERGY: 4976000 617.4551 1846.7232 1714.8250 104.1760 -212056.2307 18117.0676 0.0000 0.0000 34445.6526 -155210.3312 298.7306 -189655.9838 -155115.1151 299.0157 -83.4772 -48.9967 562192.9579 3.6991 3.8314 LDB: ============= START OF LOAD BALANCING ============== 13041.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 13041.9 LDB: =============== DONE WITH MIGRATION ================ 13041.9 LDB: ============= START OF LOAD BALANCING ============== 13042.1 LDB: Largest compute 5826 load 0.019675 is 16.5% of average load 0.119590 LDB: Average compute 0.001343 is 1.1% of average load 0.119590 LDB: TIME 13042.1 LOAD: AVG 0.11959 MAX 0.162982 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.148 MB LDB: TIME 13042.1 LOAD: AVG 0.11959 MAX 0.162982 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.227 MB LDB: TIME 13042.1 LOAD: AVG 0.11959 MAX 0.162982 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.227 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13042.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13042.1 PRESSURE: 4977000 -8.97215 64.3353 58.3854 64.3358 -23.5405 74.7347 58.3863 74.7335 147.782 GPRESSURE: 4977000 -17.575 71.9988 85.1033 130.834 32.4441 88.2761 59.6356 38.7851 213.225 PRESSAVG: 4977000 7.27216 -19.7407 26.6181 -19.7407 16.3075 -34.1347 26.6181 -34.1347 -11.1852 GPRESSAVG: 4977000 7.31169 -19.4343 26.5421 -20.2596 16.5879 -34.3439 26.6702 -34.5564 -11.5663 TIMING: 4977000 CPU: 13040.5, 0.00258036/step Wall: 13040.5, 0.00258036/step, 3.60032 hours remaining, 208.125000 MB of memory in use. ENERGY: 4977000 574.6017 1815.0557 1714.3888 92.2109 -212014.0064 18104.2264 0.0000 0.0000 34475.4058 -155238.1172 298.9886 -189713.5230 -155147.6416 299.5286 38.4232 76.0314 561769.4239 4.1315 4.1111 PRESSURE: 4978000 95.4001 99.6005 35.1866 99.5989 1.06939 62.6952 35.1864 62.6952 285.427 GPRESSURE: 4978000 160.347 123.57 -19.3327 76.3248 42.3018 113.63 0.751038 -0.860639 283.998 PRESSAVG: 4978000 68.8987 20.9071 -18.0256 20.9071 -28.544 -18.9166 -18.0256 -18.9166 -36.8427 GPRESSAVG: 4978000 68.9242 20.6113 -18.152 20.8819 -28.6898 -18.4812 -17.7914 -19.0587 -36.6419 TIMING: 4978000 CPU: 13043.1, 0.00256494/step Wall: 13043.1, 0.00256494/step, 3.57809 hours remaining, 208.125000 MB of memory in use. ENERGY: 4978000 618.8371 1763.8536 1687.6555 94.1053 -212305.5833 18514.1364 0.0000 0.0000 34654.9098 -154972.0856 300.5453 -189626.9954 -154878.4703 299.3615 127.2988 162.2156 562998.5091 1.1707 1.1975 PRESSURE: 4979000 189.449 -11.9825 176.022 -11.9832 75.3261 -315.017 176.023 -315.018 -292.487 GPRESSURE: 4979000 228.096 21.8008 243.389 -15.8753 74.4391 -339.259 157.449 -301.463 -240.958 PRESSAVG: 4979000 20.0621 -16.7079 11.2756 -16.7078 1.98791 39.6321 11.2757 39.6321 -21.0723 GPRESSAVG: 4979000 20.3373 -16.7323 11.6034 -16.2537 1.92969 39.8581 11.4308 39.8707 -21.0885 TIMING: 4979000 CPU: 13045.7, 0.00256285/step Wall: 13045.7, 0.00256285/step, 3.57446 hours remaining, 208.125000 MB of memory in use. ENERGY: 4979000 618.2468 1802.0172 1725.5605 108.1608 -212394.8178 18404.2122 0.0000 0.0000 34689.9101 -155046.7101 300.8489 -189736.6202 -154962.0711 300.1887 -9.2372 20.5257 562720.6856 0.3259 0.3928 PRESSURE: 4980000 21.6298 -112.731 -219.345 -112.732 55.2838 -47.2997 -219.345 -47.2984 -164.554 GPRESSURE: 4980000 61.3896 -113.626 -326.12 -83.1104 62.9464 -96.1615 -150.971 -14.4556 -113.248 PRESSAVG: 4980000 32.4602 -0.599497 -17.0872 -0.599475 9.53681 -19.7163 -17.0872 -19.7163 -45.1762 GPRESSAVG: 4980000 32.3556 -0.476079 -17.2567 -0.84368 9.58832 -20.3208 -16.865 -19.0791 -45.252 TIMING: 4980000 CPU: 13048.2, 0.00256309/step Wall: 13048.2, 0.00256309/step, 3.57409 hours remaining, 208.125000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4980000 588.4684 1774.1897 1724.0783 102.4469 -211985.7340 18107.4050 0.0000 0.0000 34533.0370 -155156.1086 299.4884 -189689.1457 -155065.2708 300.7514 -29.2134 3.6961 561992.7570 -1.0598 -1.1027 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4980000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4980000 WRITING COORDINATES TO RESTART FILE AT STEP 4980000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4980000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 13052.2 LDB: ============== END OF LOAD BALANCING =============== 13052.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13052.2 LDB: ============= START OF LOAD BALANCING ============== 13052.4 LDB: Largest compute 5826 load 0.018940 is 15.8% of average load 0.119638 LDB: Average compute 0.001342 is 1.1% of average load 0.119638 LDB: TIME 13052.4 LOAD: AVG 0.119638 MAX 0.160884 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.867 MB LDB: TIME 13052.4 LOAD: AVG 0.119638 MAX 0.160884 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.012 MB LDB: TIME 13052.4 LOAD: AVG 0.119638 MAX 0.160884 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.012 MB LDB: ============== END OF LOAD BALANCING =============== 13052.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13052.4 PRESSURE: 4981000 -69.8528 -128.015 2.41267 -128.014 179.845 28.5638 2.4116 28.5646 -132.319 GPRESSURE: 4981000 -81.5837 -137.567 -45.883 -75.3394 246.928 52.8585 69.6803 -12.8391 -89.8193 PRESSAVG: 4981000 15.4268 -4.40752 4.09419 -4.4075 8.8271 -17.5556 4.09417 -17.5556 -32.3599 GPRESSAVG: 4981000 15.224 -4.18634 3.8226 -4.56937 9.04017 -17.1267 4.03301 -17.9654 -32.5272 TIMING: 4981000 CPU: 13050.8, 0.00261092/step Wall: 13050.8, 0.00261092/step, 3.64006 hours remaining, 207.921875 MB of memory in use. ENERGY: 4981000 618.3916 1815.3971 1766.5651 96.9644 -212488.2083 18171.3651 0.0000 0.0000 34682.2085 -155337.3166 300.7821 -190019.5251 -155247.9466 299.4720 -7.4424 25.1748 561789.4295 -2.7020 -2.7544 PRESSURE: 4982000 -187.17 -16.5662 78.0774 -16.5663 -42.5665 21.7162 78.0785 21.7173 -147.63 GPRESSURE: 4982000 -117.382 -24.6054 28.8032 -29.2351 -52.7543 49.0701 123.939 25.4086 -102.07 PRESSAVG: 4982000 -3.17264 -37.9917 8.82104 -37.9916 1.35009 24.2375 8.82106 24.2375 -13.3834 GPRESSAVG: 4982000 -3.13837 -37.9696 9.32885 -37.7132 1.22648 24.6311 8.43579 24.0561 -13.4498 TIMING: 4982000 CPU: 13053.4, 0.0025633/step Wall: 13053.4, 0.0025633/step, 3.57296 hours remaining, 208.195312 MB of memory in use. ENERGY: 4982000 603.6977 1784.4005 1734.8381 105.3735 -212538.4857 18222.4007 0.0000 0.0000 34294.8511 -155792.9240 297.4227 -190087.7751 -155707.6683 298.4728 -125.7887 -90.7353 561953.9277 -5.0686 -5.1206 PRESSURE: 4983000 11.7243 154.98 20.4197 154.981 -29.5064 82.6324 20.4189 82.6329 -181.262 GPRESSURE: 4983000 32.243 105.184 -1.6922 198.129 -41.63 51.5678 50.5807 130.596 -100.137 PRESSAVG: 4983000 23.8853 -7.47407 -3.79527 -7.47407 -29.029 6.25633 -3.79528 6.25628 -2.22197 GPRESSAVG: 4983000 23.8847 -7.93983 -3.89985 -7.70769 -29.1359 5.60205 -3.66033 6.67846 -2.39567 TIMING: 4983000 CPU: 13056, 0.00256214/step Wall: 13056, 0.00256214/step, 3.57063 hours remaining, 208.195312 MB of memory in use. ENERGY: 4983000 629.4373 1806.7358 1718.6219 117.4910 -212536.9367 18131.9762 0.0000 0.0000 34465.9010 -155666.7735 298.9062 -190132.6745 -155574.7123 297.8705 -66.3481 -36.5079 560732.3047 -2.4552 -2.5490 PRESSURE: 4984000 -179.99 21.748 80.1046 21.7487 -155.892 54.7008 80.1056 54.703 -19.698 GPRESSURE: 4984000 -148.814 39.0435 58.2117 9.83763 -161.924 47.8542 107.552 77.2381 30.843 PRESSAVG: 4984000 14.0666 -2.91378 -8.56095 -2.91379 -1.52562 8.79086 -8.56095 8.79088 -21.0919 GPRESSAVG: 4984000 14.1746 -2.87725 -8.33854 -2.97902 -1.68293 8.61132 -8.50514 8.40277 -20.7958 TIMING: 4984000 CPU: 13058.5, 0.00256033/step Wall: 13058.5, 0.00256033/step, 3.56739 hours remaining, 208.195312 MB of memory in use. ENERGY: 4984000 622.3836 1766.5125 1703.8926 99.1259 -212488.9066 18085.0612 0.0000 0.0000 34579.1303 -155632.8006 299.8881 -190211.9308 -155550.2763 297.8215 -118.5268 -93.2984 562246.0790 -2.8503 -2.7680 LDB: ============= START OF LOAD BALANCING ============== 13062.4 LDB: ============== END OF LOAD BALANCING =============== 13062.4 LDB: =============== DONE WITH MIGRATION ================ 13062.4 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13062.7 LDB: Largest compute 5827 load 0.018894 is 15.8% of average load 0.119629 LDB: Average compute 0.001348 is 1.1% of average load 0.119629 LDB: TIME 13062.7 LOAD: AVG 0.119629 MAX 0.161369 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.355 MB LDB: TIME 13062.7 LOAD: AVG 0.119629 MAX 0.161369 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.559 MB LDB: TIME 13062.7 LOAD: AVG 0.119629 MAX 0.161369 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.559 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13062.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13062.7 PRESSURE: 4985000 -165.235 -101.975 -59.2401 -101.975 133.408 -83.3388 -59.2402 -83.3387 168.81 GPRESSURE: 4985000 -135.616 -77.0744 57.8533 -38.5745 146.492 -55.3138 -15.0977 -184.026 219.944 PRESSAVG: 4985000 15.2025 23.5909 -11.0094 23.5909 -30.6109 2.5158 -11.0094 2.51581 7.55672 GPRESSAVG: 4985000 14.9088 23.9101 -10.9763 23.2364 -30.4169 2.42965 -11.318 3.06621 7.67439 TIMING: 4985000 CPU: 13061.1, 0.00258405/step Wall: 13061.1, 0.00258405/step, 3.59973 hours remaining, 208.441406 MB of memory in use. ENERGY: 4985000 575.2373 1781.9401 1703.9260 100.0182 -212335.1526 18142.6340 0.0000 0.0000 34629.1029 -155402.2942 300.3215 -190031.3971 -155311.1914 298.9541 45.6611 76.9401 559626.3161 -2.6172 -2.6112 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4985000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4985000 WRITING COORDINATES TO RESTART FILE AT STEP 4985000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4985000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4986000 49.3065 58.806 -270.226 58.8073 80.8153 -71.3221 -270.226 -71.3215 13.1532 GPRESSURE: 4986000 63.2896 -40.5373 -277.8 108.101 84.1022 -156.362 -327.629 5.85436 98.8576 PRESSAVG: 4986000 -11.0036 0.603322 -13.7021 0.603367 26.2664 0.377387 -13.7021 0.377372 -6.59259 GPRESSAVG: 4986000 -10.6894 0.733158 -13.6021 0.667721 25.9721 0.0705694 -13.5967 0.487763 -6.3716 TIMING: 4986000 CPU: 13063.7, 0.00257796/step Wall: 13063.7, 0.00257796/step, 3.59052 hours remaining, 208.769531 MB of memory in use. ENERGY: 4986000 569.5599 1720.5408 1706.1713 107.0148 -212274.8308 18376.5009 0.0000 0.0000 34360.7909 -155434.2522 297.9946 -189795.0431 -155329.5888 298.8997 47.7584 82.0831 561783.3461 2.8901 2.9704 PRESSURE: 4987000 80.8591 238.211 46.4469 238.213 137.755 -92.6505 46.4475 -92.6487 -162.019 GPRESSURE: 4987000 144.047 213.604 168.621 287.272 140.306 -0.713726 -6.67352 -157.879 -118.015 PRESSAVG: 4987000 -15.5261 15.9693 30.9296 15.9693 -7.13461 -6.42054 30.9296 -6.42053 21.1724 GPRESSAVG: 4987000 -15.4992 16.0436 30.4895 15.8926 -7.12492 -6.01785 30.738 -6.49379 21.3042 TIMING: 4987000 CPU: 13066.2, 0.00255879/step Wall: 13066.2, 0.00255879/step, 3.56311 hours remaining, 208.972656 MB of memory in use. ENERGY: 4987000 654.4815 1789.4064 1727.2655 110.3244 -212386.6481 18360.2334 0.0000 0.0000 34581.4903 -155163.4467 299.9086 -189744.9370 -155067.3235 299.8126 18.8650 55.4461 561681.5858 -0.4961 -0.4400 PRESSURE: 4988000 213.63 -66.3995 108.518 -66.3995 42.8797 -214.505 108.518 -214.503 -1.2621 GPRESSURE: 4988000 241.651 -42.8656 124.671 -120.87 32.4447 -175.522 182.281 -81.8943 70.2307 PRESSAVG: 4988000 -42.7066 1.56337 43.1648 1.56338 12.4511 -16.0449 43.1648 -16.0449 15.539 GPRESSAVG: 4988000 -42.6449 0.984166 43.1163 2.02512 12.5207 -16.3159 43.4042 -16.0251 15.5196 TIMING: 4988000 CPU: 13068.8, 0.0025539/step Wall: 13068.8, 0.0025539/step, 3.5556 hours remaining, 208.972656 MB of memory in use. ENERGY: 4988000 612.3419 1862.6530 1752.1910 119.0122 -212302.0556 18241.8473 0.0000 0.0000 34496.4033 -155217.6069 299.1707 -189714.0102 -155128.3152 299.9084 85.0825 114.7754 561197.4002 -4.9055 -4.8682 LDB: ============= START OF LOAD BALANCING ============== 13072.7 LDB: ============== END OF LOAD BALANCING =============== 13072.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13072.7 LDB: ============= START OF LOAD BALANCING ============== 13073 LDB: Largest compute 5837 load 0.019431 is 16.3% of average load 0.119559 LDB: Average compute 0.001337 is 1.1% of average load 0.119559 LDB: TIME 13073 LOAD: AVG 0.119559 MAX 0.160854 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.324 MB LDB: TIME 13073 LOAD: AVG 0.119559 MAX 0.160854 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.434 MB LDB: TIME 13073 LOAD: AVG 0.119559 MAX 0.160854 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.434 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13073 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13073 PRESSURE: 4989000 -158.692 108.676 167.507 108.676 106.456 53.9493 167.508 53.9494 98.1616 GPRESSURE: 4989000 -149.944 142.447 135.382 54.8139 213.71 -38.9546 148.119 78.7904 90.7385 PRESSAVG: 4989000 29.6473 -12.3054 26.2097 -12.3054 4.54275 5.48967 26.2097 5.48965 -21.2078 GPRESSAVG: 4989000 29.417 -12.0574 26.2727 -12.4649 5.05704 5.62546 26.2349 5.2873 -21.0521 TIMING: 4989000 CPU: 13071.4, 0.00257201/step Wall: 13071.4, 0.00257201/step, 3.5801 hours remaining, 208.125000 MB of memory in use. ENERGY: 4989000 592.8091 1780.0781 1679.2269 116.2279 -212047.6455 18192.1290 0.0000 0.0000 34755.0535 -154932.1210 301.4138 -189687.1745 -154836.7571 300.0183 15.3086 51.5013 562089.8512 4.3274 4.4740 PRESSURE: 4990000 -135.621 36.3833 -87.1186 36.3826 9.39724 -94.485 -87.1195 -94.4854 82.6435 GPRESSURE: 4990000 -149.01 73.3989 -133.813 -8.58724 117.16 -110.409 -30.2621 -121.928 105.03 PRESSAVG: 4990000 -10.8615 -11.2908 24.4051 -11.2908 -15.5415 21.6132 24.4051 21.6132 21.3531 GPRESSAVG: 4990000 -10.7063 -11.4137 24.4006 -11.1498 -15.5857 21.5265 24.6059 22.1196 20.9823 TIMING: 4990000 CPU: 13073.9, 0.0025631/step Wall: 13073.9, 0.0025631/step, 3.56698 hours remaining, 208.363281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4990000 601.8887 1817.7335 1720.0860 100.8739 -211573.0418 18072.9173 0.0000 0.0000 34461.3933 -154798.1491 298.8671 -189259.5423 -154707.7916 300.3327 -14.5269 24.3931 563035.8004 -1.6833 -1.7699 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4990000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4990000 WRITING COORDINATES TO RESTART FILE AT STEP 4990000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4990000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4991000 -10.8027 -97.4188 -68.2979 -97.4186 474.14 -110.158 -68.2976 -110.158 205.469 GPRESSURE: 4991000 60.2497 -150.143 -118.921 -132.823 531.223 -93.1725 19.0776 -161.026 184.63 PRESSAVG: 4991000 -40.2228 29.9507 -11.7643 29.9508 20.8174 14.559 -11.7644 14.559 28.497 GPRESSAVG: 4991000 -39.9394 30.0511 -11.6696 30.1032 20.3798 14.6079 -11.7807 14.2098 28.6636 TIMING: 4991000 CPU: 13076.6, 0.00262625/step Wall: 13076.6, 0.00262625/step, 3.65413 hours remaining, 208.363281 MB of memory in use. ENERGY: 4991000 621.7224 1795.8042 1722.2700 97.9330 -212457.2873 18557.1871 0.0000 0.0000 34793.4052 -154868.9653 301.7465 -189662.3706 -154776.0493 300.3860 222.9353 258.7009 561661.7487 3.0305 3.0347 PRESSURE: 4992000 -355.418 68.3234 93.9291 68.3225 -214.235 -41.5921 93.9299 -41.5929 178.301 GPRESSURE: 4992000 -264.629 43.8142 76.0488 122.364 -144.659 9.81462 106.953 -16.7541 109.502 PRESSAVG: 4992000 12.0328 13.1803 -15.8888 13.1803 -8.72654 4.89406 -15.8888 4.89403 -0.74017 GPRESSAVG: 4992000 11.8017 13.2 -15.7302 12.7355 -8.50564 4.71903 -16.4023 4.68163 -0.85296 TIMING: 4992000 CPU: 13079.1, 0.00256055/step Wall: 13079.1, 0.00256055/step, 3.562 hours remaining, 208.363281 MB of memory in use. ENERGY: 4992000 604.5172 1769.9749 1721.7389 105.2712 -212139.8452 18104.5641 0.0000 0.0000 34579.2005 -155254.5785 299.8888 -189833.7790 -155158.2754 300.2843 -130.4507 -99.9284 563646.8967 0.8553 0.8144 LDB: ============= START OF LOAD BALANCING ============== 13083 LDB: ============== END OF LOAD BALANCING =============== 13083 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13083 LDB: ============= START OF LOAD BALANCING ============== 13083.3 LDB: Largest compute 5827 load 0.019671 is 16.4% of average load 0.119660 LDB: Average compute 0.001343 is 1.1% of average load 0.119660 LDB: TIME 13083.3 LOAD: AVG 0.11966 MAX 0.162516 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.555 MB LDB: TIME 13083.3 LOAD: AVG 0.11966 MAX 0.162516 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.688 MB LDB: TIME 13083.3 LOAD: AVG 0.11966 MAX 0.162516 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.688 MB LDB: ============== END OF LOAD BALANCING =============== 13083.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13083.3 PRESSURE: 4993000 -102.539 160.229 14.7745 160.229 -181.709 150.676 14.7737 150.676 -104.069 GPRESSURE: 4993000 -29.6125 100.207 20.337 224.695 -112.406 140.315 -20.0691 160.81 -142.475 PRESSAVG: 4993000 46.2116 4.0626 -0.189567 4.06259 -18.7638 18.5965 -0.18959 18.5965 -11.4773 GPRESSAVG: 4993000 46.0037 3.80969 -0.125161 4.21847 -18.6549 18.659 -0.327304 18.2061 -11.4537 TIMING: 4993000 CPU: 13081.7, 0.00257337/step Wall: 13081.7, 0.00257337/step, 3.57914 hours remaining, 208.324219 MB of memory in use. ENERGY: 4993000 644.3741 1810.2196 1695.9926 92.4575 -212325.1763 18227.7268 0.0000 0.0000 34445.0642 -155409.3415 298.7255 -189854.4057 -155325.9159 298.9328 -129.4387 -94.8312 562369.8949 5.3235 5.2984 PRESSURE: 4994000 67.3312 164.054 -40.2196 164.055 197.533 -129.57 -40.2182 -129.57 172.606 GPRESSURE: 4994000 140.959 173.862 2.38345 179.422 239.45 -175.545 -36.1331 -124.615 148.403 PRESSAVG: 4994000 8.62953 -25.1327 -26.3114 -25.1327 -21.452 -17.3638 -26.3114 -17.3637 6.02648 GPRESSAVG: 4994000 8.53125 -25.1058 -26.489 -24.9463 -21.5679 -17.4758 -26.1332 -17.1293 6.17424 TIMING: 4994000 CPU: 13084.3, 0.00256286/step Wall: 13084.3, 0.00256286/step, 3.5638 hours remaining, 208.527344 MB of memory in use. ENERGY: 4994000 602.0592 1780.6360 1701.5509 94.0265 -212487.8339 18345.5317 0.0000 0.0000 34429.6243 -155534.4053 298.5916 -189964.0296 -155443.7982 298.9776 145.8233 176.2706 560314.7490 -2.2653 -2.2875 PRESSURE: 4995000 266.498 20.7364 18.2242 20.7361 58.8828 193.874 18.2243 193.874 -21.8948 GPRESSURE: 4995000 306.683 51.7138 45.5319 -22.3993 97.0442 228.234 0.895396 137.482 -5.3103 PRESSAVG: 4995000 -5.66351 6.90438 6.25802 6.90442 -1.50644 -4.52288 6.25807 -4.52285 20.7364 GPRESSAVG: 4995000 -5.59147 6.75084 6.58536 6.7662 -1.60412 -4.50305 6.10513 -4.84222 20.5669 TIMING: 4995000 CPU: 13086.8, 0.00256355/step Wall: 13086.8, 0.00256355/step, 3.56405 hours remaining, 208.527344 MB of memory in use. ENERGY: 4995000 581.8542 1778.9366 1716.7329 85.5448 -212226.8632 18312.4162 0.0000 0.0000 34779.2971 -154972.0815 301.6241 -189751.3786 -154878.1357 299.5735 101.1622 132.8056 562235.7444 4.5222 4.4571 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4995000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 4995000 WRITING COORDINATES TO RESTART FILE AT STEP 4995000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4995000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4996000 -0.733266 -59.662 33.5236 -59.6622 80.7625 132.894 33.5237 132.893 -13.4329 GPRESSURE: 4996000 39.5427 -20.8237 -12.3388 -8.35745 129.353 189.154 93.5424 69.11 -0.604957 PRESSAVG: 4996000 -11.9732 -4.62319 31.5609 -4.62318 -30.9572 9.67836 31.5609 9.67837 41.4012 GPRESSAVG: 4996000 -11.8143 -4.37933 31.5892 -5.02946 -30.7925 9.6105 31.6603 9.60767 41.2128 TIMING: 4996000 CPU: 13089.6, 0.00276768/step Wall: 13089.6, 0.00276768/step, 3.84708 hours remaining, 208.652344 MB of memory in use. ENERGY: 4996000 576.0353 1820.0334 1728.2053 107.8235 -212431.3316 18393.6749 0.0000 0.0000 34463.7694 -155341.7898 298.8877 -189805.5593 -155246.8415 300.2021 22.1988 56.0969 561279.4284 -0.5097 -0.4647 LDB: ============= START OF LOAD BALANCING ============== 13093.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 13093.5 LDB: =============== DONE WITH MIGRATION ================ 13093.5 LDB: ============= START OF LOAD BALANCING ============== 13093.8 LDB: Largest compute 5826 load 0.019992 is 16.7% of average load 0.119477 LDB: Average compute 0.001346 is 1.1% of average load 0.119477 LDB: TIME 13093.8 LOAD: AVG 0.119477 MAX 0.16185 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.098 MB LDB: TIME 13093.8 LOAD: AVG 0.119477 MAX 0.16185 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.301 MB LDB: TIME 13093.8 LOAD: AVG 0.119477 MAX 0.16185 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.301 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13093.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13093.8 PRESSURE: 4997000 161.925 13.1988 -155.7 13.1989 -199.545 -171.736 -155.701 -171.735 -37.1081 GPRESSURE: 4997000 136.405 -46.0979 -94.9991 -33.5558 -145.824 -174.072 -230.54 -112.483 26.9163 PRESSAVG: 4997000 4.28636 21.2449 -1.57186 21.2449 -15.0496 -21.2923 -1.5719 -21.2923 13.5092 GPRESSAVG: 4997000 3.80745 21.6661 -1.89645 21.0927 -14.7837 -21.4895 -1.468 -20.9624 13.5444 TIMING: 4997000 CPU: 13092.2, 0.00257733/step Wall: 13092.2, 0.00257733/step, 3.58178 hours remaining, 208.414062 MB of memory in use. ENERGY: 4997000 599.6390 1765.0220 1734.1087 100.7329 -212607.2973 18437.4664 0.0000 0.0000 34671.6243 -155298.7040 300.6903 -189970.3283 -155201.3716 299.5939 -24.9092 5.8323 562254.3498 0.9153 0.8561 PRESSURE: 4998000 98.3402 52.2575 11.656 52.2577 -52.4902 -90.0301 11.6556 -90.0291 296.572 GPRESSURE: 4998000 86.5348 86.9422 90.217 21.2234 11.7643 -141.96 -58.6346 -72.8028 329.321 PRESSAVG: 4998000 5.88309 -24.9221 -21.1712 -24.9221 -4.91625 -22.2972 -21.1712 -22.2972 -3.45312 GPRESSAVG: 4998000 6.02157 -25.3392 -20.8531 -24.8347 -4.91169 -22.0103 -21.4463 -22.6926 -3.43646 TIMING: 4998000 CPU: 13094.7, 0.00256944/step Wall: 13094.7, 0.00256944/step, 3.57009 hours remaining, 208.656250 MB of memory in use. ENERGY: 4998000 611.5689 1773.1030 1728.5392 97.0628 -212539.4708 18385.8038 0.0000 0.0000 34808.7078 -155134.6854 301.8792 -189943.3932 -155037.1098 299.8494 114.1406 142.5401 560517.9644 -0.8288 -0.7755 PRESSURE: 4999000 -119.318 -156.172 -105.236 -156.172 -111.836 -39.4854 -105.237 -39.4876 -169.058 GPRESSURE: 4999000 -86.5741 -232.175 -71.2126 -170.092 -105.986 -105.044 -107.242 3.07577 -111.322 PRESSAVG: 4999000 11.8805 2.83372 4.42454 2.83368 14.8041 20.6762 4.42449 20.6761 -25.0555 GPRESSAVG: 4999000 12.0752 2.87782 4.03015 3.06896 14.565 20.3025 4.84261 20.7886 -25.1197 TIMING: 4999000 CPU: 13097.3, 0.00256685/step Wall: 13097.3, 0.00256685/step, 3.56578 hours remaining, 208.656250 MB of memory in use. ENERGY: 4999000 596.0269 1799.5784 1716.7270 110.3165 -212019.5734 18139.2093 0.0000 0.0000 34542.7565 -155114.9589 299.5727 -189657.7154 -155029.7710 299.8912 -133.4041 -101.2939 563033.9925 0.5430 0.5068 PRESSURE: 5000000 85.2076 -24.8355 -164.94 -24.8354 37.6737 -89.5179 -164.939 -89.5183 -277.573 GPRESSURE: 5000000 176.53 -94.7523 -110.802 47.3432 17.5481 -25.8218 -161.31 -95.286 -254.513 PRESSAVG: 5000000 -13.3283 2.48514 17.7974 2.48515 29.0182 18.6185 17.7974 18.6185 -2.08907 GPRESSAVG: 5000000 -13.2031 2.66653 18.4261 2.16739 28.7716 19.1606 17.4221 18.5772 -2.11683 TIMING: 5000000 CPU: 13099.9, 0.00256619/step Wall: 13099.9, 0.00256619/step, 3.56415 hours remaining, 208.656250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5000000 591.6111 1738.4804 1726.6970 109.3302 -212228.2752 18371.9635 0.0000 0.0000 34541.8371 -155148.3559 299.5647 -189690.1929 -155051.3744 300.0389 -51.5639 -20.1449 562146.6512 4.5336 4.4839 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5000000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5000000 WRITING COORDINATES TO RESTART FILE AT STEP 5000000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5000000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 13103.8 LDB: ============== END OF LOAD BALANCING =============== 13103.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13103.8 LDB: ============= START OF LOAD BALANCING ============== 13104.1 LDB: Largest compute 5837 load 0.019270 is 16.1% of average load 0.119599 LDB: Average compute 0.001340 is 1.1% of average load 0.119599 LDB: TIME 13104.1 LOAD: AVG 0.119599 MAX 0.162509 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.078 MB LDB: TIME 13104.1 LOAD: AVG 0.119599 MAX 0.162509 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.078 MB LDB: TIME 13104.1 LOAD: AVG 0.119599 MAX 0.162509 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.078 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13104.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13104.1 PRESSURE: 5001000 267.747 -9.122 -89.7993 -9.12211 -143.086 59.0058 -89.8005 59.0062 30.6445 GPRESSURE: 5001000 297.661 -78.0418 -65.6786 -6.55543 -92.018 106.637 -120.587 89.7099 54.7462 PRESSAVG: 5001000 -9.2382 12.6092 5.15864 12.6092 1.29156 -13.2462 5.15869 -13.2462 12.4311 GPRESSAVG: 5001000 -9.34577 12.2423 4.72868 12.8458 1.21447 -13.3363 5.50719 -13.1129 12.5568 TIMING: 5001000 CPU: 13102.5, 0.00260179/step Wall: 13102.5, 0.00260179/step, 3.61288 hours remaining, 209.355469 MB of memory in use. ENERGY: 5001000 613.6518 1732.5238 1745.3066 101.5823 -212491.0417 18361.7416 0.0000 0.0000 34755.7663 -155180.4694 301.4200 -189936.2357 -155088.0683 299.8810 51.7686 86.7964 561356.0261 1.4948 1.4752 PRESSURE: 5002000 -45.9718 45.6778 17.9579 45.6782 -60.7715 -62.1996 17.9565 -62.1992 9.20452 GPRESSURE: 5002000 45.4621 -20.8216 11.1157 81.7534 -35.7537 -53.6571 -17.2405 -30.0028 -27.26 PRESSAVG: 5002000 -36.9612 -23.4372 -12.5584 -23.4372 18.3886 -14.169 -12.5583 -14.1689 23.0891 GPRESSAVG: 5002000 -37.1123 -23.5176 -12.6462 -23.4634 18.3767 -13.8914 -12.1654 -14.6501 22.9558 TIMING: 5002000 CPU: 13105, 0.00256397/step Wall: 13105, 0.00256397/step, 3.55964 hours remaining, 209.355469 MB of memory in use. ENERGY: 5002000 608.6082 1748.2470 1738.2509 99.6289 -212259.9756 18292.2467 0.0000 0.0000 34479.5705 -155293.4234 299.0247 -189772.9939 -155198.2581 299.9241 -32.5129 -5.8506 561496.0867 1.5055 1.4067 PRESSURE: 5003000 -59.5276 -9.95351 51.7124 -9.95336 -126.196 1.05282 51.7137 1.0526 -49.1733 GPRESSURE: 5003000 -56.2115 -1.86098 36.2019 54.578 -99.7588 21.29 107.923 114.936 11.2572 PRESSAVG: 5003000 -1.35107 28.5745 26.9716 28.5745 -16.3578 18.7413 26.9716 18.7413 17.0551 GPRESSAVG: 5003000 -1.38945 28.4893 26.7598 28.3078 -16.2765 18.5491 26.7864 18.8384 16.9387 TIMING: 5003000 CPU: 13107.6, 0.00256398/step Wall: 13107.6, 0.00256398/step, 3.55895 hours remaining, 209.355469 MB of memory in use. ENERGY: 5003000 610.3600 1799.0429 1743.5017 103.8648 -212014.6101 18065.4171 0.0000 0.0000 34350.7132 -155341.7104 297.9072 -189692.4236 -155245.7902 299.0930 -78.2989 -48.2377 560681.9671 -0.2179 -0.2424 PRESSURE: 5004000 -286.404 -68.4359 -114.01 -68.4358 -126.513 139.354 -114.009 139.353 -145.884 GPRESSURE: 5004000 -208.171 80.8455 -128.672 -175.173 -125.066 94.9779 -130.863 229.564 -111.513 PRESSAVG: 5004000 21.9284 7.97552 -38.1248 7.9755 -25.817 15.2996 -38.1249 15.2996 -14.9258 GPRESSAVG: 5004000 21.7263 7.71496 -37.4841 8.24159 -26.1524 15.425 -38.5964 15.6336 -14.654 TIMING: 5004000 CPU: 13110.2, 0.00256099/step Wall: 13110.2, 0.00256099/step, 3.55408 hours remaining, 209.355469 MB of memory in use. ENERGY: 5004000 634.2701 1783.8425 1731.4010 96.6711 -212274.8724 18052.6173 0.0000 0.0000 34341.7750 -155634.2953 297.8297 -189976.0703 -155540.1764 299.0129 -186.2673 -148.2500 562350.8560 -6.2715 -6.3600 LDB: ============= START OF LOAD BALANCING ============== 13114.1 LDB: ============== END OF LOAD BALANCING =============== 13114.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13114.1 LDB: ============= START OF LOAD BALANCING ============== 13114.3 LDB: Largest compute 5837 load 0.019044 is 15.9% of average load 0.119562 LDB: Average compute 0.001345 is 1.1% of average load 0.119562 LDB: TIME 13114.3 LOAD: AVG 0.119562 MAX 0.160717 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.395 MB LDB: TIME 13114.3 LOAD: AVG 0.119562 MAX 0.160717 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.395 MB LDB: TIME 13114.3 LOAD: AVG 0.119562 MAX 0.160717 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.395 MB LDB: ============== END OF LOAD BALANCING =============== 13114.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13114.3 PRESSURE: 5005000 -29.4927 -36.9374 -67.9314 -36.9386 -48.9093 -138.677 -67.9311 -138.675 -154.516 GPRESSURE: 5005000 22.6953 -84.3279 -56.4645 -77.7999 -24.7649 -184.053 -87.9294 -94.7549 -123.436 PRESSAVG: 5005000 4.05997 -21.6783 12.7666 -21.6783 -24.1323 -11.4038 12.7666 -11.4038 28.1339 GPRESSAVG: 5005000 4.24935 -21.1384 12.3401 -21.8827 -24.1094 -11.1693 12.9717 -11.9753 27.8014 TIMING: 5005000 CPU: 13112.7, 0.00257849/step Wall: 13112.7, 0.00257849/step, 3.57765 hours remaining, 208.683594 MB of memory in use. ENERGY: 5005000 578.7472 1733.5611 1711.0057 98.8681 -212391.2509 18116.5954 0.0000 0.0000 34485.8440 -155666.6295 299.0791 -190152.4735 -155573.7893 298.3341 -77.6392 -41.8352 559873.7312 2.6872 2.6471 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5005000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5005000 WRITING COORDINATES TO RESTART FILE AT STEP 5005000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5005000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5006000 -44.7093 -41.8599 -122.091 -41.8594 68.5979 66.055 -122.091 66.0534 -179.404 GPRESSURE: 5006000 -43.2382 -54.2256 -130.492 -39.9095 138.907 -35.9696 -159.624 85.9649 -155.656 PRESSAVG: 5006000 15.2894 -21.9026 1.30648 -21.9026 14.5042 -7.54447 1.30649 -7.54453 -29.7595 GPRESSAVG: 5006000 15.2367 -22.1574 1.16445 -21.874 14.7389 -7.67047 1.27546 -7.36883 -29.9121 TIMING: 5006000 CPU: 13115.4, 0.00265038/step Wall: 13115.4, 0.00265038/step, 3.67666 hours remaining, 208.750000 MB of memory in use. ENERGY: 5006000 615.4177 1846.5277 1716.7607 108.1571 -212404.6352 18187.5302 0.0000 0.0000 34439.5737 -155490.6682 298.6778 -189930.2419 -155391.4788 298.6994 -51.8383 -19.9957 560757.2492 0.0114 0.0212 PRESSURE: 5007000 -51.1629 -21.0408 -47.7568 -21.0413 -79.5814 86.3008 -47.7563 86.3019 118.429 GPRESSURE: 5007000 -25.8874 54.8181 -99.7797 -14.0116 -46.6941 115.019 -3.93043 73.4281 162.693 PRESSAVG: 5007000 -39.7885 -7.75063 17.5422 -7.75066 16.2131 -41.0508 17.5421 -41.0508 30.2008 GPRESSAVG: 5007000 -39.5882 -7.29305 17.6222 -8.05254 16.1733 -41.15 17.6016 -40.6684 30.0899 TIMING: 5007000 CPU: 13118, 0.00257448/step Wall: 13118, 0.00257448/step, 3.57066 hours remaining, 208.769531 MB of memory in use. ENERGY: 5007000 593.1602 1858.0595 1704.5828 87.1855 -212573.2608 18113.6547 0.0000 0.0000 34562.7056 -155653.9124 299.7457 -190216.6181 -155566.4004 299.1738 -4.1053 30.0370 559466.8480 2.2084 2.2250 PRESSURE: 5008000 -48.5401 -12.6094 206.472 -12.6093 35.7101 0.845247 206.472 0.845592 15.0882 GPRESSURE: 5008000 -36.2105 -6.13277 240.097 -90.4324 83.8409 26.3981 93.0087 7.29668 46.4185 PRESSAVG: 5008000 8.01338 5.74281 2.30391 5.74282 -10.7785 32.3938 2.30392 32.3938 0.0171996 GPRESSAVG: 5008000 8.1466 5.68525 2.06647 5.98452 -10.9385 32.339 2.18256 32.0844 0.104879 TIMING: 5008000 CPU: 13120.5, 0.00256368/step Wall: 13120.5, 0.00256368/step, 3.55498 hours remaining, 208.769531 MB of memory in use. ENERGY: 5008000 584.5248 1828.9640 1715.4549 102.6152 -212535.2260 18162.4549 0.0000 0.0000 34400.4479 -155740.7644 298.3385 -190141.2123 -155650.2587 298.6773 0.7527 31.3496 560242.4879 -0.9160 -0.8957 LDB: ============= START OF LOAD BALANCING ============== 13124.4 LDB: ============== END OF LOAD BALANCING =============== 13124.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13124.4 LDB: ============= START OF LOAD BALANCING ============== 13124.7 LDB: Largest compute 5837 load 0.018699 is 15.6% of average load 0.119578 LDB: Average compute 0.001341 is 1.1% of average load 0.119578 LDB: TIME 13124.7 LOAD: AVG 0.119578 MAX 0.162596 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 211.332 MB LDB: TIME 13124.7 LOAD: AVG 0.119578 MAX 0.162596 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.355 MB LDB: TIME 13124.7 LOAD: AVG 0.119578 MAX 0.162596 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.355 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13124.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13124.7 PRESSURE: 5009000 -35.9884 17.8755 215.947 17.876 88.7453 -174.868 215.948 -174.868 7.78673 GPRESSURE: 5009000 -35.2034 -55.0527 233.88 37.6005 104.523 -237.472 173.346 -172.334 88.5959 PRESSAVG: 5009000 -37.4558 4.16413 -5.77387 4.16415 -2.31695 12.5001 -5.77384 12.5001 26.0984 GPRESSAVG: 5009000 -37.6845 4.2949 -5.87496 3.8598 -2.4069 12.66 -5.78064 12.1952 26.1873 TIMING: 5009000 CPU: 13123.1, 0.00258967/step Wall: 13123.1, 0.00258967/step, 3.59029 hours remaining, 208.378906 MB of memory in use. ENERGY: 5009000 639.3458 1760.9950 1747.9650 111.0404 -212223.5785 18374.0084 0.0000 0.0000 34485.8672 -155104.3568 299.0793 -189590.2240 -155009.1374 299.6769 20.1812 52.6385 563398.9829 -4.5581 -4.6347 PRESSURE: 5010000 -126.323 -21.2214 185.795 -21.2215 -175.868 -77.0634 185.794 -77.0622 -145.584 GPRESSURE: 5010000 -116.694 -63.1216 203.204 -26.3646 -163.494 0.888553 171.848 -89.2837 -71.0521 PRESSAVG: 5010000 23.1307 2.08365 41.7805 2.08368 5.42361 0.301425 41.7805 0.30143 -18.5448 GPRESSAVG: 5010000 23.1148 2.09641 41.7263 1.83417 5.6403 0.173319 42.2087 0.278317 -18.7528 TIMING: 5010000 CPU: 13125.7, 0.00256815/step Wall: 13125.7, 0.00256815/step, 3.55974 hours remaining, 208.582031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5010000 595.8590 1777.1793 1711.3923 101.9339 -211847.3730 18015.1876 0.0000 0.0000 34579.0801 -155066.7407 299.8877 -189645.8208 -154973.3598 300.2177 -149.2581 -117.0802 563456.7177 3.3365 3.3341 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5010000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5010000 WRITING COORDINATES TO RESTART FILE AT STEP 5010000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5010000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5011000 136.925 -62.8746 -1.44745 -62.8751 -74.6054 -54.3791 -1.44789 -54.3809 -24.6563 GPRESSURE: 5011000 139.149 -30.7241 -12.9217 -60.047 -46.2527 13.7515 -28.0845 -131.124 43.8885 PRESSAVG: 5011000 -56.2795 9.70977 5.33224 9.70975 35.8743 13.0166 5.33223 13.0166 22.3582 GPRESSAVG: 5011000 -56.4362 9.17219 5.69783 10.0436 35.9303 12.5599 5.16713 13.2034 22.4697 TIMING: 5011000 CPU: 13128.3, 0.00260951/step Wall: 13128.3, 0.00260951/step, 3.61635 hours remaining, 208.582031 MB of memory in use. ENERGY: 5011000 615.2074 1774.3871 1725.0870 110.5667 -212340.5816 18252.4467 0.0000 0.0000 34677.2319 -155185.6549 300.7389 -189862.8868 -155092.1730 299.7363 12.5543 45.5950 561839.4060 0.6510 0.6546 PRESSURE: 5012000 116.651 24.2046 281.555 24.2056 18.0805 102.04 281.555 102.039 184.953 GPRESSURE: 5012000 90.3888 -26.395 262.928 79.2494 55.5573 116.555 236.263 93.0429 271.306 PRESSAVG: 5012000 -6.54204 -11.4803 17.116 -11.4803 -0.679075 -0.364465 17.116 -0.364468 26.3184 GPRESSAVG: 5012000 -6.51031 -11.3147 17.1835 -11.576 -0.98428 -0.183241 16.4931 -0.600019 26.4544 TIMING: 5012000 CPU: 13130.9, 0.00257101/step Wall: 13130.9, 0.00257101/step, 3.56228 hours remaining, 208.582031 MB of memory in use. ENERGY: 5012000 573.0581 1821.7135 1730.0394 93.8148 -212768.9199 18509.6034 0.0000 0.0000 34513.0690 -155527.6217 299.3152 -190040.6906 -155439.1082 300.0739 106.5616 139.0841 559765.0410 6.3658 6.3199 LDB: ============= START OF LOAD BALANCING ============== 13134.8 LDB: ============== END OF LOAD BALANCING =============== 13134.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13134.8 LDB: ============= START OF LOAD BALANCING ============== 13135 LDB: Largest compute 5826 load 0.019047 is 15.9% of average load 0.119586 LDB: Average compute 0.001346 is 1.1% of average load 0.119586 LDB: TIME 13135 LOAD: AVG 0.119586 MAX 0.160889 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.824 MB LDB: TIME 13135 LOAD: AVG 0.119586 MAX 0.160889 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.07 MB LDB: TIME 13135 LOAD: AVG 0.119586 MAX 0.160889 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.07 MB LDB: ============== END OF LOAD BALANCING =============== 13135 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13135.1 PRESSURE: 5013000 -169.941 109.897 91.0388 109.897 -38.7596 -95.0245 91.0382 -95.0244 205.714 GPRESSURE: 5013000 -105.889 139.748 160.551 58.1629 0.420274 -36.4415 7.53403 -30.7537 198.324 PRESSAVG: 5013000 -44.8209 -3.50508 -13.9229 -3.50505 26.8646 20.6958 -13.9229 20.6958 18.9114 GPRESSAVG: 5013000 -44.8486 -3.47511 -14.5126 -3.61152 27.2615 20.886 -13.2509 20.5154 18.5804 TIMING: 5013000 CPU: 13133.4, 0.00258305/step Wall: 13133.4, 0.00258305/step, 3.57824 hours remaining, 208.769531 MB of memory in use. ENERGY: 5013000 601.4550 1805.4791 1710.9679 94.0408 -212308.7339 18305.0088 0.0000 0.0000 34464.4705 -155327.3119 298.8938 -189791.7824 -155234.7457 299.3100 -0.9955 30.9519 562038.1019 0.3184 0.3311 PRESSURE: 5014000 158.023 -146.004 -70.7555 -146.004 70.2567 126.04 -70.7557 126.039 151.483 GPRESSURE: 5014000 148.381 -130.4 -81.529 -108.875 139.501 125.896 -59.8669 71.5853 184.679 PRESSAVG: 5014000 -11.4149 16.8856 1.5988 16.8856 -18.7729 32.5195 1.59875 32.5195 23.7844 GPRESSAVG: 5014000 -11.7105 16.4316 1.48538 17.0377 -18.6155 32.2982 1.65516 32.3199 23.9823 TIMING: 5014000 CPU: 13136, 0.00256679/step Wall: 13136, 0.00256679/step, 3.555 hours remaining, 208.804688 MB of memory in use. ENERGY: 5014000 592.3130 1755.9618 1740.7976 114.4635 -212330.1071 18336.9308 0.0000 0.0000 34438.8366 -155350.8038 298.6715 -189789.6404 -155261.1324 299.6068 126.5877 157.5206 561482.3354 -2.1345 -2.1146 PRESSURE: 5015000 -13.9178 23.6231 12.9478 23.6231 -81.4392 157.366 12.9469 157.366 11.4596 GPRESSURE: 5015000 63.4986 -26.2072 -47.5821 22.4612 -82.7287 111.366 15.4964 113.515 32.4463 PRESSAVG: 5015000 15.1466 34.7562 28.7506 34.7562 24.0077 -6.64767 28.7506 -6.64767 -36.9746 GPRESSAVG: 5015000 15.2617 34.5041 28.8788 35.1605 23.917 -6.71355 28.5759 -6.45447 -37.0798 TIMING: 5015000 CPU: 13138.6, 0.00256776/step Wall: 13138.6, 0.00256776/step, 3.55564 hours remaining, 208.804688 MB of memory in use. ENERGY: 5015000 614.9025 1794.7048 1728.3856 100.1615 -212476.7823 18190.7422 0.0000 0.0000 34484.5550 -155563.3306 299.0679 -190047.8856 -155473.8646 298.5791 -27.9658 4.4054 561166.0101 0.7265 0.6996 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5015000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5015000 WRITING COORDINATES TO RESTART FILE AT STEP 5015000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5015000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5016000 -168.191 28.6574 -76.6821 28.657 -190.35 -87.4696 -76.6818 -87.4694 -278.636 GPRESSURE: 5016000 -151.016 -87.548 -98.757 77.7499 -104.464 -1.33805 -58.1799 -63.3212 -301.481 PRESSAVG: 5016000 -19.3788 -0.784604 9.41211 -0.784643 12.5477 -5.3882 9.41213 -5.38822 -9.02245 GPRESSAVG: 5016000 -19.1546 -0.610946 9.50853 -1.24693 12.4906 -4.9496 9.52553 -5.77556 -9.16869 TIMING: 5016000 CPU: 13141.2, 0.00258547/step Wall: 13141.2, 0.00258547/step, 3.57944 hours remaining, 208.804688 MB of memory in use. ENERGY: 5016000 609.1951 1798.4771 1712.9420 101.9778 -211987.1583 17855.6907 0.0000 0.0000 34531.5351 -155377.3405 299.4754 -189908.8756 -155284.7182 298.8784 -212.3925 -185.6538 563293.3599 -5.2845 -5.2776 LDB: ============= START OF LOAD BALANCING ============== 13145.1 LDB: ============== END OF LOAD BALANCING =============== 13145.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13145.1 LDB: ============= START OF LOAD BALANCING ============== 13145.3 LDB: Largest compute 5826 load 0.018748 is 15.7% of average load 0.119610 LDB: Average compute 0.001344 is 1.1% of average load 0.119610 LDB: TIME 13145.3 LOAD: AVG 0.11961 MAX 0.162616 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.324 MB LDB: TIME 13145.3 LOAD: AVG 0.11961 MAX 0.162616 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.324 MB LDB: TIME 13145.3 LOAD: AVG 0.11961 MAX 0.162616 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.324 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13145.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13145.4 PRESSURE: 5017000 -200.623 60.2074 57.0191 60.2077 -288.41 -46.2429 57.0195 -46.2425 137.024 GPRESSURE: 5017000 -117.074 5.20175 80.4426 57.9196 -291.913 -44.9019 69.2282 -62.8187 166.191 PRESSAVG: 5017000 8.88163 -34.2853 45.1614 -34.2853 -41.3188 -13.945 45.1614 -13.9451 24.8154 GPRESSAVG: 5017000 8.62132 -34.1 45.6325 -34.1706 -41.0741 -14.4714 45.0927 -13.5779 24.9965 TIMING: 5017000 CPU: 13143.7, 0.00257911/step Wall: 13143.7, 0.00257911/step, 3.56992 hours remaining, 208.179688 MB of memory in use. ENERGY: 5017000 567.2741 1831.1763 1731.3909 100.2615 -211789.6115 17987.2020 0.0000 0.0000 34515.7021 -155056.6045 299.3381 -189572.3067 -154963.0838 299.8262 -117.3366 -80.9319 562919.7717 -2.5406 -2.4854 PRESSURE: 5018000 -181.135 213.256 77.964 213.255 54.6119 -94.2385 77.9645 -94.2377 -145.487 GPRESSURE: 5018000 -83.3828 141.808 85.6605 193.547 46.8011 -43.0134 42.9075 -106.424 -133.99 PRESSAVG: 5018000 26.3694 -4.28232 -2.36671 -4.28232 -36.538 -18.7496 -2.36674 -18.7496 -2.02881 GPRESSAVG: 5018000 26.887 -4.00628 -2.5535 -4.88823 -36.6578 -18.6304 -2.4215 -19.0187 -2.39068 TIMING: 5018000 CPU: 13146.3, 0.00256474/step Wall: 13146.3, 0.00256474/step, 3.54931 hours remaining, 208.382812 MB of memory in use. ENERGY: 5018000 626.6061 1759.3923 1716.8359 99.0475 -212135.9967 18138.2749 0.0000 0.0000 34637.7707 -155158.0692 300.3967 -189795.8400 -155070.5357 300.1749 -90.6700 -56.8574 562818.4698 -4.0658 -4.0538 PRESSURE: 5019000 107.181 -17.8344 48.5922 -17.8342 -185.893 -103.391 48.5925 -103.39 -148.68 GPRESSURE: 5019000 87.1325 -26.9858 -1.75835 -0.523447 -106.11 -89.4306 55.6752 -78.6537 -99.1903 PRESSAVG: 5019000 17.7237 35.341 16.944 35.341 -26.2134 -26.0256 16.944 -26.0256 -11.0846 GPRESSAVG: 5019000 17.7381 34.8161 16.9366 35.7505 -26.3105 -25.8569 16.9577 -26.1439 -11.2216 TIMING: 5019000 CPU: 13148.9, 0.00256175/step Wall: 13148.9, 0.00256175/step, 3.54446 hours remaining, 208.382812 MB of memory in use. ENERGY: 5019000 596.7476 1763.5667 1718.4699 96.3789 -212065.8760 18069.0056 0.0000 0.0000 34463.3372 -155358.3702 298.8839 -189821.7073 -155266.5686 299.5311 -75.7972 -39.3893 560925.6110 -6.5248 -6.5980 PRESSURE: 5020000 -98.9542 -173.887 -112.952 -173.887 -108.439 -33.0807 -112.953 -33.082 93.6938 GPRESSURE: 5020000 -73.5187 -183.11 -146.998 -94.4976 -19.5863 -95.1759 -67.553 -18.7744 85.0583 PRESSAVG: 5020000 48.1393 4.69784 22.3754 4.69788 -44.6176 -36.3051 22.3754 -36.3051 12.7985 GPRESSAVG: 5020000 48.2858 4.76393 22.2181 4.51286 -44.6708 -36.0754 22.3444 -36.6464 12.7201 TIMING: 5020000 CPU: 13151.4, 0.0025761/step Wall: 13151.4, 0.0025761/step, 3.5636 hours remaining, 208.382812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5020000 596.3894 1827.2366 1708.4779 105.2773 -212197.9445 18226.5282 0.0000 0.0000 34503.8845 -155230.1505 299.2356 -189734.0351 -155134.3083 299.6114 -37.8997 -2.6822 562337.7621 5.4401 5.4450 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5020000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5020000 WRITING COORDINATES TO RESTART FILE AT STEP 5020000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5020000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 13155.5 LDB: ============== END OF LOAD BALANCING =============== 13155.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13155.5 LDB: ============= START OF LOAD BALANCING ============== 13155.7 LDB: Largest compute 5837 load 0.018499 is 15.5% of average load 0.119582 LDB: Average compute 0.001344 is 1.1% of average load 0.119582 LDB: TIME 13155.7 LOAD: AVG 0.119582 MAX 0.161555 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.828 MB LDB: TIME 13155.7 LOAD: AVG 0.119582 MAX 0.161555 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.035 MB LDB: TIME 13155.7 LOAD: AVG 0.119582 MAX 0.161555 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.035 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13155.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13155.7 PRESSURE: 5021000 -368.774 157.386 81.348 157.386 -75.0613 -7.28827 81.3491 -7.28965 -173.007 GPRESSURE: 5021000 -294.776 105.913 83.2298 150.493 -45.2214 7.27489 88.2319 13.7072 -171.155 PRESSAVG: 5021000 37.7116 -6.81072 -1.71052 -6.81072 -21.4058 -16.9989 -1.71052 -16.9989 5.88069 GPRESSAVG: 5021000 37.5079 -7.09482 -1.56033 -5.94338 -21.6132 -17.3373 -1.4997 -17.1246 6.55372 TIMING: 5021000 CPU: 13154.1, 0.00266762/step Wall: 13154.1, 0.00266762/step, 3.68947 hours remaining, 208.625000 MB of memory in use. ENERGY: 5021000 636.9543 1833.9061 1694.4002 103.6954 -212087.7744 18113.0217 0.0000 0.0000 34681.7265 -155024.0702 300.7779 -189705.7967 -154934.4108 299.6376 -205.6142 -170.3839 561973.9679 7.3955 7.4828 PRESSURE: 5022000 193.692 191.32 38.3411 191.319 87.0634 0.486174 38.3408 0.4865 -16.8726 GPRESSURE: 5022000 230.202 129.219 15.6589 221.677 152.271 -63.547 75.5204 48.6283 -18.0528 PRESSAVG: 5022000 -7.33879 -9.25293 -6.29175 -9.25295 4.34167 -19.3915 -6.29173 -19.3915 3.84843 GPRESSAVG: 5022000 -7.38911 -8.84615 -6.07715 -9.72034 4.52119 -19.677 -6.2638 -18.9134 3.65849 TIMING: 5022000 CPU: 13156.7, 0.00256485/step Wall: 13156.7, 0.00256485/step, 3.54662 hours remaining, 208.828125 MB of memory in use. ENERGY: 5022000 631.4429 1833.4597 1716.3056 102.9848 -212325.1124 18457.5952 0.0000 0.0000 34345.3485 -155237.9757 297.8607 -189583.3242 -155150.5421 300.0301 87.9611 121.4734 562433.4019 0.2838 0.2635 PRESSURE: 5023000 54.9489 -7.50091 -189.536 -7.50146 -136.718 149.687 -189.536 149.686 127.461 GPRESSURE: 5023000 6.06698 36.1085 -184.615 7.04229 -70.6487 143.353 -298.051 140.543 207.001 PRESSAVG: 5023000 6.95093 -48.9823 18.4409 -48.9823 -22.6762 22.4094 18.4409 22.4095 8.39552 GPRESSAVG: 5023000 6.6776 -48.8505 18.4226 -49.2076 -22.502 22.4824 18.2991 22.294 8.37657 TIMING: 5023000 CPU: 13159.2, 0.00256169/step Wall: 13159.2, 0.00256169/step, 3.54153 hours remaining, 208.828125 MB of memory in use. ENERGY: 5023000 602.6667 1811.7631 1752.6784 105.1926 -212149.5351 18245.0911 0.0000 0.0000 34234.9216 -155397.2217 296.9030 -189632.1432 -155307.0789 298.9707 15.2307 47.4731 562312.2287 -2.4433 -2.4826 PRESSURE: 5024000 -36.2978 -132.105 69.724 -132.104 202.832 34.2843 69.7247 34.2835 93.9279 GPRESSURE: 5024000 -23.7901 -96.0904 26.4012 -87.4839 230.401 93.6174 174.812 3.85389 152.913 PRESSAVG: 5024000 -6.05008 -10.3735 8.65651 -10.3736 -15.9715 -4.50263 8.65653 -4.50264 30.4348 GPRESSAVG: 5024000 -5.9051 -10.2486 8.68544 -10.3343 -16.2514 -4.28525 8.74676 -4.75562 30.4098 TIMING: 5024000 CPU: 13161.8, 0.00256492/step Wall: 13161.8, 0.00256492/step, 3.54529 hours remaining, 208.828125 MB of memory in use. ENERGY: 5024000 564.4009 1817.1470 1703.7063 104.6599 -212230.1060 18443.7326 0.0000 0.0000 34385.0014 -155211.4579 298.2046 -189596.4593 -155115.1522 299.1175 86.8206 119.8413 562574.1750 2.8044 2.7511 LDB: ============= START OF LOAD BALANCING ============== 13165.7 LDB: ============== END OF LOAD BALANCING =============== 13165.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13165.7 LDB: ============= START OF LOAD BALANCING ============== 13166 LDB: Largest compute 5826 load 0.018838 is 15.8% of average load 0.119606 LDB: Average compute 0.001340 is 1.1% of average load 0.119606 LDB: TIME 13166 LOAD: AVG 0.119606 MAX 0.160541 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.812 MB LDB: TIME 13166 LOAD: AVG 0.119606 MAX 0.160541 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.812 MB LDB: TIME 13166 LOAD: AVG 0.119606 MAX 0.160541 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.812 MB LDB: ============== END OF LOAD BALANCING =============== 13166 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13166 PRESSURE: 5025000 42.5653 -12.2327 -53.3874 -12.232 196.55 -39.5823 -53.3873 -39.5821 -209.443 GPRESSURE: 5025000 46.3767 -88.0811 -70.1777 -27.859 214.047 -94.7678 -30.9175 -72.5393 -135.314 PRESSAVG: 5025000 20.0605 -9.34426 17.1266 -9.34424 -3.55702 -54.1893 17.1265 -54.1892 -8.83729 GPRESSAVG: 5025000 19.9282 -9.5068 17.0669 -9.29109 -3.58897 -54.2829 17.3072 -54.1453 -8.62235 TIMING: 5025000 CPU: 13164.4, 0.0025872/step Wall: 13164.4, 0.0025872/step, 3.57537 hours remaining, 208.675781 MB of memory in use. ENERGY: 5025000 553.4695 1815.2819 1724.0489 105.3845 -212148.7308 18055.0799 0.0000 0.0000 34531.2134 -155364.2527 299.4726 -189895.4661 -155272.2797 299.4153 9.8906 41.7033 560602.4840 2.5554 2.5723 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5025000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5025000 WRITING COORDINATES TO RESTART FILE AT STEP 5025000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5025000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5026000 173.25 -60.0213 95.8735 -60.0218 91.6988 56.0251 95.8735 56.0239 347.507 GPRESSURE: 5026000 267.135 -99.8362 124.641 10.6839 105.179 39.5719 81.5446 72.6594 355.784 PRESSAVG: 5026000 2.6381 12.9172 -11.3225 12.9172 -12.3416 3.7887 -11.3225 3.7887 -5.658 GPRESSAVG: 5026000 2.683 12.7921 -11.5684 13.1809 -12.4099 4.03282 -11.5111 3.70835 -5.69623 TIMING: 5026000 CPU: 13167.1, 0.00270751/step Wall: 13167.1, 0.00270751/step, 3.74087 hours remaining, 208.812500 MB of memory in use. ENERGY: 5026000 594.4653 1753.7620 1740.7263 108.4140 -212512.5449 18578.9001 0.0000 0.0000 34359.7183 -155376.5590 297.9853 -189736.2772 -155282.0834 299.1195 204.1518 242.6992 560826.8816 -5.1205 -5.1410 PRESSURE: 5027000 193.9 5.96927 -11.4401 5.96858 -355.492 -41.8174 -11.4407 -41.817 -215.259 GPRESSURE: 5027000 202.7 -7.57511 16.3876 13.0371 -305.895 -98.6456 -87.1721 -99.4007 -173.54 PRESSAVG: 5027000 -10.3037 25.4557 -29.9845 25.4557 -30.9267 15.2724 -29.9846 15.2724 46.3788 GPRESSAVG: 5027000 -10.3712 25.6973 -29.5862 25.5002 -30.7958 15.0942 -29.8607 15.1562 46.4763 TIMING: 5027000 CPU: 13169.7, 0.00257613/step Wall: 13169.7, 0.00257613/step, 3.55863 hours remaining, 208.812500 MB of memory in use. ENERGY: 5027000 597.2121 1809.8296 1704.2799 95.0370 -212114.7433 18239.6578 0.0000 0.0000 34381.9174 -155286.8096 298.1778 -189668.7270 -155184.2054 299.4727 -125.6170 -92.2448 563894.7011 1.7161 1.7698 PRESSURE: 5028000 -143.681 25.0773 -76.8381 25.0784 181.428 48.6758 -76.8367 48.6743 -83.9045 GPRESSURE: 5028000 -92.0553 -48.4719 -14.4196 102.999 219.599 64.7563 -62.2796 -17.8723 -66.407 PRESSAVG: 5028000 27.3479 37.9708 -13.6407 37.9707 -29.1879 -1.24347 -13.6407 -1.24349 -7.18051 GPRESSAVG: 5028000 27.2385 37.9653 -13.618 38.0858 -29.3299 -1.09285 -13.7147 -1.0597 -7.14787 TIMING: 5028000 CPU: 13172.2, 0.0025717/step Wall: 13172.2, 0.0025717/step, 3.5518 hours remaining, 208.812500 MB of memory in use. ENERGY: 5028000 594.5081 1768.7032 1695.1725 97.2678 -212595.3980 18453.9839 0.0000 0.0000 34278.2556 -155707.5069 297.2788 -189985.7625 -155611.9331 298.7000 -15.3860 20.3788 563903.3241 -3.0068 -3.0798 LDB: ============= START OF LOAD BALANCING ============== 13176.2 LDB: ============== END OF LOAD BALANCING =============== 13176.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13176.2 LDB: ============= START OF LOAD BALANCING ============== 13176.4 LDB: Largest compute 5826 load 0.018955 is 15.9% of average load 0.119564 LDB: Average compute 0.001338 is 1.1% of average load 0.119564 LDB: TIME 13176.4 LOAD: AVG 0.119564 MAX 0.162537 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.16 MB LDB: TIME 13176.4 LOAD: AVG 0.119564 MAX 0.162537 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.16 MB LDB: TIME 13176.4 LOAD: AVG 0.119564 MAX 0.162537 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.16 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13176.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13176.4 PRESSURE: 5029000 -73.3012 -51.1212 56.6352 -51.122 49.9017 10.8425 56.6346 10.8438 -217.473 GPRESSURE: 5029000 7.21709 -104.765 75.1472 4.12858 60.1135 18.7861 -32.4918 -30.5821 -200.732 PRESSAVG: 5029000 -29.5993 -2.54101 10.2258 -2.541 5.57617 3.74567 10.2259 3.74565 1.83354 GPRESSAVG: 5029000 -29.4392 -2.82438 9.90702 -2.65908 5.33819 3.60705 10.4923 3.11254 1.65184 TIMING: 5029000 CPU: 13174.8, 0.00258624/step Wall: 13174.8, 0.00258624/step, 3.57117 hours remaining, 208.324219 MB of memory in use. ENERGY: 5029000 580.2643 1772.2306 1712.2339 105.1077 -212659.1015 18301.4637 0.0000 0.0000 34394.3806 -155793.4208 298.2859 -190187.8014 -155703.2589 298.2365 -80.2908 -44.4670 562705.7520 -7.3965 -7.4831 PRESSURE: 5030000 127.277 -7.17862 178.007 -7.17884 -41.0253 -111.983 178.006 -111.982 -135.675 GPRESSURE: 5030000 145.587 -0.172135 113.068 -22.314 -2.93398 -96.7478 274.178 -157.709 -102.236 PRESSAVG: 5030000 25.708 35.4219 16.1402 35.4219 -34.7724 -51.0638 16.1402 -51.0638 -6.50789 GPRESSAVG: 5030000 25.7522 35.5538 15.9533 35.2654 -34.6069 -51.1275 16.0272 -50.8773 -6.49852 TIMING: 5030000 CPU: 13177.4, 0.00256567/step Wall: 13177.4, 0.00256567/step, 3.54205 hours remaining, 208.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5030000 578.2523 1772.4816 1711.3084 101.9705 -212492.7033 18400.0288 0.0000 0.0000 34337.8910 -155590.7707 297.7960 -189928.6617 -155504.5703 298.2977 -16.4746 13.4721 562804.2914 -5.1908 -5.1178 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5030000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5030000 WRITING COORDINATES TO RESTART FILE AT STEP 5030000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5030000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5031000 -93.6622 138.841 -17.8565 138.843 -134.54 27.3991 -17.856 27.3985 136.737 GPRESSURE: 5031000 -8.69475 109.24 38.2647 191.877 -100.041 106.858 -21.6246 29.0401 122.46 PRESSAVG: 5031000 63.3689 32.4984 8.78824 32.4984 -45.1582 -16.5816 8.78826 -16.5816 -5.98754 GPRESSAVG: 5031000 63.378 32.6536 9.05888 32.8751 -45.2294 -16.5542 8.48931 -16.3482 -5.69738 TIMING: 5031000 CPU: 13182.7, 0.00532789/step Wall: 13182.7, 0.00532789/step, 7.35396 hours remaining, 208.519531 MB of memory in use. ENERGY: 5031000 610.0864 1782.7042 1728.2687 103.9075 -212410.8797 18308.5054 0.0000 0.0000 34597.5368 -155279.8706 300.0478 -189877.4074 -155196.7214 298.6721 -30.4885 4.5747 561532.4076 4.0744 4.1504 PRESSURE: 5032000 -114.921 2.05803 -69.2665 2.05874 -66.976 116.844 -69.2664 116.845 -74.4087 GPRESSURE: 5032000 -67.2619 -54.9076 -36.5004 -14.7074 -68.8666 104.759 -7.35009 98.3998 -0.440263 PRESSAVG: 5032000 5.11845 17.623 -1.94055 17.623 18.5695 3.30762 -1.94054 3.3076 -22.2063 GPRESSAVG: 5032000 5.31434 17.5878 -1.4747 17.5371 18.6657 2.78852 -2.29031 3.98324 -22.4985 TIMING: 5032000 CPU: 13185.3, 0.00256357/step Wall: 13185.3, 0.00256357/step, 3.53773 hours remaining, 208.519531 MB of memory in use. ENERGY: 5032000 575.6010 1775.4574 1737.2535 94.8323 -211782.3147 18095.6451 0.0000 0.0000 34398.4223 -155105.1031 298.3210 -189503.5254 -155014.5268 299.9267 -85.4351 -45.5229 562044.9894 0.4939 0.4939 LDB: ============= START OF LOAD BALANCING ============== 13189.2 LDB: ============== END OF LOAD BALANCING =============== 13189.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13189.2 LDB: ============= START OF LOAD BALANCING ============== 13189.5 LDB: Largest compute 5837 load 0.019020 is 15.9% of average load 0.119581 LDB: Average compute 0.001345 is 1.1% of average load 0.119581 LDB: TIME 13189.5 LOAD: AVG 0.119581 MAX 0.160386 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.426 MB LDB: TIME 13189.5 LOAD: AVG 0.119581 MAX 0.160386 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.426 MB LDB: TIME 13189.5 LOAD: AVG 0.119581 MAX 0.160386 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.426 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13189.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13189.5 PRESSURE: 5033000 -110.272 38.1662 104.73 38.1664 -82.9452 65.9323 104.731 65.9331 -82.9209 GPRESSURE: 5033000 -31.5798 43.5626 73.8436 69.4413 -37.8993 32.4076 73.5867 81.8323 -123.681 PRESSAVG: 5033000 8.01275 -26.5369 16.1711 -26.5368 -31.8007 30.9817 16.1711 30.9818 33.0077 GPRESSAVG: 5033000 7.72759 -26.4873 16.1442 -26.3702 -31.5578 31.1957 16.4546 30.832 33.125 TIMING: 5033000 CPU: 13187.9, 0.00257416/step Wall: 13187.9, 0.00257416/step, 3.55163 hours remaining, 208.871094 MB of memory in use. ENERGY: 5033000 583.8824 1762.8780 1752.4278 110.9230 -212229.6545 18072.9023 0.0000 0.0000 34735.0219 -155211.6191 301.2401 -189946.6411 -155120.6377 300.0156 -92.0460 -64.3868 560785.8704 3.0733 3.0982 PRESSURE: 5034000 -108.91 -238.925 -13.2777 -238.926 41.649 -110.092 -13.2783 -110.089 -111.563 GPRESSURE: 5034000 -26.6494 -308.486 23.5393 -175.471 54.3812 -62.7319 -113.72 -177.373 -106.624 PRESSAVG: 5034000 10.0152 5.8546 27.8268 5.8546 4.29654 -0.516885 27.8268 -0.516897 -10.9231 GPRESSAVG: 5034000 10.1542 6.04742 27.4895 5.6612 4.21792 -0.283195 27.94 -1.00063 -10.9705 TIMING: 5034000 CPU: 13190.4, 0.00255709/step Wall: 13190.4, 0.00255709/step, 3.52736 hours remaining, 209.074219 MB of memory in use. ENERGY: 5034000 600.9563 1828.1710 1712.6191 101.5621 -211871.4937 18072.9906 0.0000 0.0000 34332.8576 -155222.3372 297.7523 -189555.1948 -155125.6430 299.7451 -59.6083 -26.2973 562127.6854 1.1296 1.1339 PRESSURE: 5035000 -246.814 68.4509 -39.2927 68.4522 -333.386 -74.7583 -39.2935 -74.7592 -299.538 GPRESSURE: 5035000 -232.913 82.5051 -114.524 84.0575 -322.84 -110.184 -46.5809 -26.7587 -217.227 PRESSAVG: 5035000 -23.6804 12.8435 -25.2325 12.8436 23.0525 -7.1244 -25.2325 -7.12437 -1.70085 GPRESSAVG: 5035000 -23.7738 13.0007 -25.429 12.7314 23.0723 -7.13222 -25.2518 -7.05167 -1.73083 TIMING: 5035000 CPU: 13193, 0.00256002/step Wall: 13193, 0.00256002/step, 3.53069 hours remaining, 209.074219 MB of memory in use. ENERGY: 5035000 584.5851 1798.1016 1691.9412 106.1919 -212068.5342 17827.3696 0.0000 0.0000 34260.0936 -155800.2511 297.1213 -190060.3448 -155709.8787 299.2355 -293.2461 -257.6604 562227.1902 -0.7763 -0.8108 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5035000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5035000 WRITING COORDINATES TO RESTART FILE AT STEP 5035000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5035000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5036000 199.969 -39.174 -80.5758 -39.1741 155.284 -214.892 -80.5754 -214.89 97.6206 GPRESSURE: 5036000 249.281 -30.9476 -37.9202 -1.45059 182.774 -183.009 -29.4866 -225.988 107.985 PRESSAVG: 5036000 3.59729 20.3237 -20.4463 20.3237 -32.8878 28.1639 -20.4463 28.1639 46.9285 GPRESSAVG: 5036000 3.89565 20.3324 -20.4791 20.1212 -33.0811 28.665 -20.5204 27.7222 46.9465 TIMING: 5036000 CPU: 13195.6, 0.00266113/step Wall: 13195.6, 0.00266113/step, 3.6694 hours remaining, 209.277344 MB of memory in use. ENERGY: 5036000 586.1537 1800.6747 1720.9862 95.0903 -212455.8844 18388.7765 0.0000 0.0000 34408.9406 -155455.2623 298.4122 -189864.2029 -155362.4059 298.1839 150.9578 180.0137 560063.3788 5.8793 5.9203 LDB: ============= START OF LOAD BALANCING ============== 13199.6 LDB: ============== END OF LOAD BALANCING =============== 13199.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13199.6 LDB: ============= START OF LOAD BALANCING ============== 13199.8 LDB: Largest compute 5826 load 0.020006 is 16.7% of average load 0.119566 LDB: Average compute 0.001349 is 1.1% of average load 0.119566 LDB: TIME 13199.8 LOAD: AVG 0.119566 MAX 0.162567 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.301 MB LDB: TIME 13199.8 LOAD: AVG 0.119566 MAX 0.162567 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.324 MB LDB: TIME 13199.8 LOAD: AVG 0.119566 MAX 0.162567 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.324 MB LDB: ============== END OF LOAD BALANCING =============== 13199.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13199.8 PRESSURE: 5037000 77.0657 -23.7803 -2.0848 -23.7797 -142.416 -46.6118 -2.08495 -46.6119 46.507 GPRESSURE: 5037000 141.509 -21.4054 47.304 41.6968 -153.073 -24.8469 -62.1055 -125.189 94.2634 PRESSAVG: 5037000 32.3158 -6.33192 -5.44652 -6.33197 -25.9894 -18.9094 -5.4465 -18.9094 2.52759 GPRESSAVG: 5037000 32.1014 -6.68608 -5.47336 -5.98454 -25.9869 -19.16 -5.36592 -18.5759 2.74407 TIMING: 5037000 CPU: 13198.2, 0.00258028/step Wall: 13198.2, 0.00258028/step, 3.55721 hours remaining, 207.554688 MB of memory in use. ENERGY: 5037000 581.5520 1802.6887 1707.4944 103.0442 -212236.8540 18116.5002 0.0000 0.0000 34483.7218 -155441.8527 299.0607 -189925.5745 -155351.2434 298.4940 -6.2811 27.5662 561748.3609 2.9513 2.9529 PRESSURE: 5038000 -300.623 3.36304 -43.2221 3.36306 -104.838 -56.1148 -43.2224 -56.116 -98.798 GPRESSURE: 5038000 -242.804 65.2327 0.206775 3.61364 -53.0159 -52.7164 -68.3259 -76.4064 -99.7115 PRESSAVG: 5038000 20.3618 -26.0845 6.18368 -26.0844 19.6485 13.6716 6.18368 13.6716 -19.5283 GPRESSAVG: 5038000 20.1749 -26.2946 5.97042 -26.133 19.5631 13.3228 6.30832 13.7751 -19.4258 TIMING: 5038000 CPU: 13200.8, 0.00256643/step Wall: 13200.8, 0.00256643/step, 3.53739 hours remaining, 207.757812 MB of memory in use. ENERGY: 5038000 598.1205 1845.5401 1728.6119 93.9743 -212160.0028 17922.4545 0.0000 0.0000 34636.1136 -155335.1879 300.3823 -189971.3015 -155241.2422 299.5884 -168.0866 -131.8438 560028.0637 6.8273 6.7707 PRESSURE: 5039000 174.705 -154.318 348.193 -154.317 131.242 41.6223 348.193 41.6241 -117.257 GPRESSURE: 5039000 176.962 -89.3979 279.014 -244.504 131.211 -12.3111 263.542 70.4755 -30.8253 PRESSAVG: 5039000 -16.5636 11.649 13.0048 11.6489 19.1334 8.97804 13.0048 8.9781 -8.34559 GPRESSAVG: 5039000 -16.7434 12.0015 13.0627 11.3602 19.3005 8.91405 12.6586 9.2629 -8.37766 TIMING: 5039000 CPU: 13203.4, 0.00256337/step Wall: 13203.4, 0.00256337/step, 3.53246 hours remaining, 207.757812 MB of memory in use. ENERGY: 5039000 611.2897 1805.2604 1714.6447 101.4627 -212384.6301 18361.5241 0.0000 0.0000 34500.4681 -155289.9803 299.2060 -189790.4484 -155197.1925 299.5999 62.8966 92.4490 561063.0328 -1.9253 -1.9402 PRESSURE: 5040000 -132.565 76.8427 130.3 76.8435 -101.755 21.902 130.3 21.9018 143.481 GPRESSURE: 5040000 -48.7384 79.0142 187.878 88.6883 -57.9162 -52.6586 16.8305 89.0976 109.812 PRESSAVG: 5040000 -15.2024 0.178415 30.6133 0.178412 -4.10017 -3.39361 30.6132 -3.39366 23.5768 GPRESSAVG: 5040000 -14.8508 0.379726 30.4678 0.31092 -4.30561 -2.84308 30.9157 -3.60395 23.4897 TIMING: 5040000 CPU: 13205.9, 0.00257121/step Wall: 13205.9, 0.00257121/step, 3.54256 hours remaining, 207.757812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5040000 618.7815 1808.9929 1734.2591 114.3049 -212582.5120 18228.9696 0.0000 0.0000 34502.1227 -155575.0813 299.2203 -190077.2040 -155483.2293 298.9818 -30.2798 1.0523 560968.1686 1.4247 1.4445 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5040000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5040000 WRITING COORDINATES TO RESTART FILE AT STEP 5040000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5040000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 13209.9 LDB: ============== END OF LOAD BALANCING =============== 13209.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13209.9 LDB: ============= START OF LOAD BALANCING ============== 13210.1 LDB: Largest compute 5826 load 0.019514 is 16.3% of average load 0.119544 LDB: Average compute 0.001344 is 1.1% of average load 0.119544 LDB: TIME 13210.1 LOAD: AVG 0.119544 MAX 0.162377 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.867 MB LDB: TIME 13210.1 LOAD: AVG 0.119544 MAX 0.162377 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.922 MB LDB: TIME 13210.1 LOAD: AVG 0.119544 MAX 0.162377 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.922 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13210.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13210.1 PRESSURE: 5041000 4.13183 -101.298 143.664 -101.298 226.551 -125.667 143.664 -125.668 -212.265 GPRESSURE: 5041000 10.3726 -41.0277 128.796 -203.629 266.085 -141.801 131.892 -156.217 -182.323 PRESSAVG: 5041000 12.6134 -17.5068 -7.37975 -17.5068 -5.69543 -10.6749 -7.37974 -10.6749 4.73206 GPRESSAVG: 5041000 12.3842 -17.5473 -7.29318 -17.6957 -5.73471 -10.8427 -7.10466 -10.5362 4.88103 TIMING: 5041000 CPU: 13208.5, 0.00259708/step Wall: 13208.5, 0.00259708/step, 3.57747 hours remaining, 207.027344 MB of memory in use. ENERGY: 5041000 601.5312 1783.0048 1719.2270 97.1301 -212850.7097 18418.5868 0.0000 0.0000 34572.3035 -155658.9263 299.8289 -190231.2298 -155565.5241 298.8235 6.1394 31.3779 560581.0907 3.8833 3.8435 PRESSURE: 5042000 102.946 -17.4899 63.3521 -17.4905 -244.993 -85.5304 63.3527 -85.5307 58.5457 GPRESSURE: 5042000 46.1419 26.1469 61.5279 -75.9824 -169.565 -186.405 4.84905 -82.0319 150.742 PRESSAVG: 5042000 23.6497 -3.53978 19.8944 -3.53982 -11.7083 -6.29323 19.8944 -6.29321 -27.8767 GPRESSAVG: 5042000 23.5515 -3.85123 19.7039 -3.51049 -11.5278 -6.21167 19.3964 -6.6701 -27.9197 TIMING: 5042000 CPU: 13211.1, 0.002571/step Wall: 13211.1, 0.002571/step, 3.54083 hours remaining, 207.027344 MB of memory in use. ENERGY: 5042000 604.0534 1780.7327 1701.2952 106.3522 -212115.1642 17994.5947 0.0000 0.0000 34413.0738 -155515.0621 298.4480 -189928.1359 -155417.3107 298.2676 -27.8335 9.1063 559792.4392 -5.3118 -5.2987 PRESSURE: 5043000 62.9137 -9.96011 -53.6739 -9.96058 13.1474 52.1538 -53.6741 52.1529 23.2282 GPRESSURE: 5043000 104.678 -39.459 -59.4826 77.3655 21.8923 -16.7968 -85.2873 47.1032 67.0111 PRESSAVG: 5043000 10.6278 29.4421 2.22099 29.4421 -6.16187 -8.99496 2.22102 -8.99493 1.53182 GPRESSAVG: 5043000 10.6909 29.1083 2.55438 29.5896 -6.25334 -9.24806 2.38544 -8.68346 1.49541 TIMING: 5043000 CPU: 13213.7, 0.0025653/step Wall: 13213.7, 0.0025653/step, 3.53228 hours remaining, 207.042969 MB of memory in use. ENERGY: 5043000 610.9112 1796.5880 1701.2829 96.4729 -212264.6511 18296.2755 0.0000 0.0000 34691.6255 -155071.4951 300.8638 -189763.1206 -154976.3145 299.6983 33.0964 64.5271 561354.7576 1.9993 1.9776 PRESSURE: 5044000 -164.815 35.8793 144.121 35.88 113.708 -152.178 144.12 -152.177 158.807 GPRESSURE: 5044000 -102.87 65.869 136.869 41.0586 198.292 -177.753 111.604 -181.766 102.926 PRESSAVG: 5044000 -6.61949 6.96389 5.04528 6.96392 6.34852 19.1752 5.04529 19.1752 4.8261 GPRESSAVG: 5044000 -6.48005 7.3514 4.79076 6.7318 6.2065 19.6858 5.45855 18.8368 4.92836 TIMING: 5044000 CPU: 13216.2, 0.00255724/step Wall: 13216.2, 0.00255724/step, 3.52047 hours remaining, 207.042969 MB of memory in use. ENERGY: 5044000 586.8728 1757.7765 1730.1812 101.1913 -212416.1709 18337.4299 0.0000 0.0000 34595.2952 -155307.4239 300.0283 -189902.7190 -155209.9819 299.8331 35.8999 66.1162 561563.6150 1.5184 1.5516 LDB: ============= START OF LOAD BALANCING ============== 13220.1 LDB: ============== END OF LOAD BALANCING =============== 13220.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13220.1 LDB: ============= START OF LOAD BALANCING ============== 13220.4 LDB: Largest compute 5837 load 0.019927 is 16.7% of average load 0.119579 LDB: Average compute 0.001341 is 1.1% of average load 0.119579 LDB: TIME 13220.4 LOAD: AVG 0.119579 MAX 0.162869 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.586 MB LDB: TIME 13220.4 LOAD: AVG 0.119579 MAX 0.162869 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.789 MB LDB: TIME 13220.4 LOAD: AVG 0.119579 MAX 0.162869 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.789 MB LDB: ============== END OF LOAD BALANCING =============== 13220.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13220.4 PRESSURE: 5045000 -196.408 79.7977 -171.596 79.798 -39.0441 -106.846 -171.595 -106.846 116.656 GPRESSURE: 5045000 -147.18 56.7782 -139.109 115.148 26.5046 -129.172 -149.054 -110.865 88.7674 PRESSAVG: 5045000 6.82706 17.9613 1.20247 17.9614 3.69312 4.80327 1.20249 4.80329 -6.84632 GPRESSAVG: 5045000 6.70717 17.7929 1.29579 18.4873 3.78838 4.54554 0.91137 5.24809 -6.77873 TIMING: 5045000 CPU: 13218.8, 0.00257833/step Wall: 13218.8, 0.00257833/step, 3.54879 hours remaining, 208.125000 MB of memory in use. ENERGY: 5045000 585.4759 1727.9051 1726.2847 95.1591 -212291.2188 18195.6933 0.0000 0.0000 34675.3151 -155285.3856 300.7223 -189960.7007 -155194.9298 299.5264 -39.5988 -10.6360 562297.9134 1.2246 1.2389 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5045000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5045000 WRITING COORDINATES TO RESTART FILE AT STEP 5045000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5045000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5046000 61.2849 50.4569 63.8855 50.4574 -111.356 -56.1944 63.8855 -56.1951 123.107 GPRESSURE: 5046000 48.9362 85.1954 116.936 -8.87651 -17.6556 -167.436 29.4521 7.72079 132.956 PRESSAVG: 5046000 25.9538 12.6967 -21.8815 12.6967 -34.6391 -0.00419586 -21.8815 -0.00426362 4.67947 GPRESSAVG: 5046000 26.1878 12.7147 -21.6625 12.4965 -34.6586 0.0506843 -21.9221 -0.355209 4.52153 TIMING: 5046000 CPU: 13221.4, 0.00258354/step Wall: 13221.4, 0.00258354/step, 3.55523 hours remaining, 208.394531 MB of memory in use. ENERGY: 5046000 604.5376 1782.0740 1729.6472 103.8263 -212479.3482 18332.7017 0.0000 0.0000 34710.9909 -155215.5705 301.0317 -189926.5614 -155127.3462 299.6038 24.3452 54.7456 561644.7025 -1.3353 -1.3164 PRESSURE: 5047000 -68.8603 104.377 127.337 104.377 -80.0757 -44.0661 127.338 -44.0674 -73.55 GPRESSURE: 5047000 -38.6782 72.4604 161.588 151.341 -40.0446 -68.5629 95.6021 19.6325 -44.9883 PRESSAVG: 5047000 17.646 14.9176 -17.5569 14.9176 21.3929 -5.51656 -17.5569 -5.51657 -39.5131 GPRESSAVG: 5047000 17.5536 14.8558 -17.42 14.7205 21.594 -5.52631 -17.8274 -5.53605 -39.4045 TIMING: 5047000 CPU: 13223.9, 0.00255715/step Wall: 13223.9, 0.00255715/step, 3.51821 hours remaining, 208.394531 MB of memory in use. ENERGY: 5047000 631.6927 1804.4334 1745.2087 95.7543 -212210.8899 18230.4520 0.0000 0.0000 34535.4950 -155167.8538 299.5097 -189703.3488 -155075.6450 299.7382 -74.1620 -41.2371 560975.8355 -0.1580 -0.0856 PRESSURE: 5048000 72.9536 -198.634 -6.12379 -198.635 -9.36813 -20.6026 -6.12407 -20.6017 -40.0667 GPRESSURE: 5048000 98.4179 -213.183 -5.20489 -157.056 59.2948 -42.8048 -13.0727 3.48968 -31.6681 PRESSAVG: 5048000 27.7838 6.23767 -5.10207 6.23772 7.76321 -2.76227 -5.10208 -2.7623 -26.9611 GPRESSAVG: 5048000 28.001 5.99921 -5.12902 6.91078 7.80782 -2.0819 -5.15546 -2.60771 -27.2571 TIMING: 5048000 CPU: 13226.5, 0.00256897/step Wall: 13226.5, 0.00256897/step, 3.53377 hours remaining, 208.394531 MB of memory in use. ENERGY: 5048000 635.2031 1794.1663 1695.7696 98.4527 -212082.4674 18307.8524 0.0000 0.0000 34652.8083 -154898.2150 300.5271 -189551.0233 -154796.7952 300.1711 7.8396 42.0148 563048.3230 2.8620 2.8506 LDB: ============= START OF LOAD BALANCING ============== 13230.4 LDB: ============== END OF LOAD BALANCING =============== 13230.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13230.4 LDB: ============= START OF LOAD BALANCING ============== 13230.7 LDB: Largest compute 5837 load 0.020791 is 17.4% of average load 0.119569 LDB: Average compute 0.001342 is 1.1% of average load 0.119569 LDB: TIME 13230.7 LOAD: AVG 0.119569 MAX 0.163431 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.191 MB LDB: TIME 13230.7 LOAD: AVG 0.119569 MAX 0.163431 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.215 MB LDB: TIME 13230.7 LOAD: AVG 0.119569 MAX 0.163431 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.215 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13230.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13230.7 PRESSURE: 5049000 -50.9491 92.7205 78.9901 92.7201 83.8212 90.7257 78.9917 90.7246 102.325 GPRESSURE: 5049000 -37.634 103.2 50.6576 25.481 122.968 49.2215 31.3204 40.2355 152.12 PRESSAVG: 5049000 10.9857 -0.165195 -22.9308 -0.165195 -32.4818 18.7427 -22.9308 18.7427 8.17505 GPRESSAVG: 5049000 10.4537 -0.239163 -22.8747 -0.755887 -32.3558 18.8709 -22.93 18.6633 8.60895 TIMING: 5049000 CPU: 13229.1, 0.00257354/step Wall: 13229.1, 0.00257354/step, 3.53933 hours remaining, 208.121094 MB of memory in use. ENERGY: 5049000 635.3904 1763.4476 1720.4304 103.3858 -212476.2431 18493.2871 0.0000 0.0000 34799.8299 -154960.4719 301.8022 -189760.3018 -154871.8741 300.7492 45.0657 79.1514 564168.7977 -4.4403 -4.4310 PRESSURE: 5050000 -32.5472 -84.7475 115.515 -84.7489 -192.057 -7.69566 115.515 -7.69578 -304.19 GPRESSURE: 5050000 -12.8531 -149.43 46.6978 -21.4953 -181.112 12.9217 133.727 -36.8212 -234.949 PRESSAVG: 5050000 20.5606 -23.4701 -21.0989 -23.47 24.565 2.36278 -21.0989 2.36284 -49.3075 GPRESSAVG: 5050000 20.9437 -23.4581 -21.3096 -23.2013 24.2959 2.27831 -21.2249 2.52624 -49.5003 TIMING: 5050000 CPU: 13231.6, 0.00256379/step Wall: 13231.6, 0.00256379/step, 3.52522 hours remaining, 208.527344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5050000 594.0648 1814.6789 1729.0374 90.9811 -211948.8123 17999.2296 0.0000 0.0000 34846.3772 -154874.4433 302.2059 -189720.8205 -154777.3126 300.8344 -176.2644 -142.9715 562686.3659 -1.3940 -1.4202 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5050000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5050000 WRITING COORDINATES TO RESTART FILE AT STEP 5050000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5050000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5051000 -190.226 173.767 11.3638 173.767 159.945 60.4915 11.3644 60.4911 47.5764 GPRESSURE: 5051000 -126.556 101.449 -13.3038 120.145 173.178 146.062 34.3712 4.29001 74.8564 PRESSAVG: 5051000 19.5496 10.1477 21.9343 10.1476 4.98976 15.8845 21.9343 15.8844 -22.1983 GPRESSAVG: 5051000 19.4548 10.2148 21.8899 9.744 5.01167 15.5377 22.1961 16.0346 -22.2791 TIMING: 5051000 CPU: 13234.3, 0.0026546/step Wall: 13234.3, 0.0026546/step, 3.64933 hours remaining, 208.652344 MB of memory in use. ENERGY: 5051000 566.7585 1778.3514 1748.9942 102.0496 -212021.3109 18245.3262 0.0000 0.0000 34575.8180 -155004.0130 299.8594 -189579.8310 -154900.4994 300.1399 5.7653 40.4930 563448.5502 0.7804 0.7291 PRESSURE: 5052000 132.966 86.6151 88.2303 86.6152 61.6401 -117.402 88.231 -117.401 110.745 GPRESSURE: 5052000 122.218 140.336 77.0168 35.987 76.7493 -154.893 24.9417 -144.491 208.145 PRESSAVG: 5052000 8.20879 -7.70322 23.2507 -7.70327 -21.3763 -2.33606 23.2507 -2.33605 8.71496 GPRESSAVG: 5052000 8.31468 -7.45027 23.1547 -7.65452 -21.3397 -2.17704 23.2586 -2.40457 8.55506 TIMING: 5052000 CPU: 13236.9, 0.00256269/step Wall: 13236.9, 0.00256269/step, 3.52227 hours remaining, 208.652344 MB of memory in use. ENERGY: 5052000 602.3809 1805.1373 1709.0319 99.3687 -212523.2934 18436.0290 0.0000 0.0000 34559.4060 -155311.9396 299.7171 -189871.3456 -155217.2076 299.3413 101.7839 135.7042 560731.4615 -1.4842 -1.4900 LDB: ============= START OF LOAD BALANCING ============== 13240.8 LDB: ============== END OF LOAD BALANCING =============== 13240.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13240.8 LDB: ============= START OF LOAD BALANCING ============== 13241 LDB: Largest compute 5837 load 0.019983 is 16.7% of average load 0.119601 LDB: Average compute 0.001341 is 1.1% of average load 0.119601 LDB: TIME 13241 LOAD: AVG 0.119601 MAX 0.164411 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.555 MB LDB: TIME 13241 LOAD: AVG 0.119601 MAX 0.164411 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.762 MB LDB: TIME 13241 LOAD: AVG 0.119601 MAX 0.164411 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.762 MB LDB: ============== END OF LOAD BALANCING =============== 13241 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13241 PRESSURE: 5053000 39.8651 -23.248 120.391 -23.2468 -46.9045 -20.2709 120.39 -20.2704 69.2815 GPRESSURE: 5053000 49.0819 -75.4164 59.432 72.6329 35.2275 -113.942 112.072 28.8089 82.0966 PRESSAVG: 5053000 -7.45729 32.4537 17.4542 32.4537 11.187 -8.5625 17.4542 -8.56251 -1.7781 GPRESSAVG: 5053000 -7.46159 32.3983 17.6689 32.8489 11.1616 -9.11661 17.4436 -8.63156 -1.68066 TIMING: 5053000 CPU: 13239.4, 0.00258316/step Wall: 13239.4, 0.00258316/step, 3.5497 hours remaining, 208.289062 MB of memory in use. ENERGY: 5053000 587.0012 1746.5635 1741.6224 110.7980 -212294.5157 18157.1573 0.0000 0.0000 34559.7748 -155391.5985 299.7203 -189951.3733 -155299.0738 299.6392 20.7474 55.4686 560245.1375 0.6505 0.6731 PRESSURE: 5054000 14.4153 63.1085 17.1152 63.108 74.6542 65.7561 17.1143 65.7564 -74.4868 GPRESSURE: 5054000 1.3191 24.1222 44.6079 60.367 110.476 135.598 50.6163 76.3695 6.56667 PRESSAVG: 5054000 3.91455 17.7079 1.65387 17.7079 -8.56536 -12.6407 1.65391 -12.6407 -0.151891 GPRESSAVG: 5054000 3.98332 17.6169 1.75483 17.541 -8.3274 -11.8977 1.69987 -12.6365 -0.425083 TIMING: 5054000 CPU: 13242, 0.00257038/step Wall: 13242, 0.00257038/step, 3.53141 hours remaining, 208.492188 MB of memory in use. ENERGY: 5054000 577.9556 1811.7250 1745.3111 111.0189 -212416.8208 18296.6504 0.0000 0.0000 34237.3731 -155636.7866 296.9243 -189874.1597 -155548.5557 298.5010 4.8609 39.4540 560550.0990 -1.6009 -1.5897 PRESSURE: 5055000 -95.926 23.9896 86.7153 23.9897 -229.766 -156.169 86.7151 -156.169 146.884 GPRESSURE: 5055000 -35.2246 86.2731 72.3392 59.3209 -183.623 -222.133 -28.6762 -140.279 146.18 PRESSAVG: 5055000 8.77333 -5.73027 -13.3418 -5.73026 -17.6098 -43.8436 -13.3417 -43.8436 14.8928 GPRESSAVG: 5055000 8.86249 -5.96424 -13.2746 -5.58209 -17.8927 -44.1345 -13.473 -43.7192 14.9709 TIMING: 5055000 CPU: 13244.6, 0.00255978/step Wall: 13244.6, 0.00255978/step, 3.51614 hours remaining, 208.492188 MB of memory in use. ENERGY: 5055000 586.8665 1834.5549 1717.4633 97.3135 -212275.0212 18112.2169 0.0000 0.0000 34483.9902 -155442.6159 299.0630 -189926.6061 -155348.5193 298.8657 -59.6024 -24.2228 562349.1525 2.0188 1.9802 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5055000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5055000 WRITING COORDINATES TO RESTART FILE AT STEP 5055000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5055000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5056000 155.249 -140.067 -7.34519 -140.067 -24.6929 -119.764 -7.3443 -119.765 41.2193 GPRESSURE: 5056000 153.458 -153.9 20.9517 -139.703 52.0853 -118.97 -18.5465 -122.283 63.8497 PRESSAVG: 5056000 -5.30263 28.4241 -1.54617 28.4241 -5.24078 -27.4489 -1.54614 -27.4489 11.372 GPRESSAVG: 5056000 -5.07368 28.7365 -1.81497 27.8518 -5.45461 -27.4742 -1.54827 -26.9828 11.407 TIMING: 5056000 CPU: 13247.1, 0.00257851/step Wall: 13247.1, 0.00257851/step, 3.54116 hours remaining, 208.617188 MB of memory in use. ENERGY: 5056000 594.0235 1776.8803 1702.1961 108.7733 -212347.6058 18299.2199 0.0000 0.0000 34317.1416 -155549.3711 297.6160 -189866.5127 -155456.3567 298.9253 57.2585 89.7978 561760.9612 0.2762 0.2929 LDB: ============= START OF LOAD BALANCING ============== 13251.1 LDB: ============== END OF LOAD BALANCING =============== 13251.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13251.1 LDB: ============= START OF LOAD BALANCING ============== 13251.3 LDB: Largest compute 5837 load 0.020159 is 16.9% of average load 0.119585 LDB: Average compute 0.001342 is 1.1% of average load 0.119585 LDB: TIME 13251.3 LOAD: AVG 0.119585 MAX 0.162306 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.551 MB LDB: TIME 13251.3 LOAD: AVG 0.119585 MAX 0.162306 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.551 MB LDB: TIME 13251.3 LOAD: AVG 0.119585 MAX 0.162306 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.551 MB LDB: ============== END OF LOAD BALANCING =============== 13251.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13251.3 PRESSURE: 5057000 25.834 50.4425 -56.563 50.4411 65.2967 44.0924 -56.5621 44.0918 31.9382 GPRESSURE: 5057000 55.5285 41.6656 -91.6197 13.0986 95.9349 122.39 -55.8745 -10.4673 69.6855 PRESSAVG: 5057000 -16.8712 30.7354 1.00023 30.7354 24.3267 11.817 1.00023 11.817 -6.05273 GPRESSAVG: 5057000 -17.1129 30.8895 1.01511 31.0354 24.512 12.034 0.968347 11.8433 -5.89973 TIMING: 5057000 CPU: 13249.7, 0.0025725/step Wall: 13249.7, 0.0025725/step, 3.53219 hours remaining, 208.214844 MB of memory in use. ENERGY: 5057000 582.6444 1807.6283 1721.0338 102.4590 -212471.6168 18311.9815 0.0000 0.0000 34409.3997 -155536.4699 298.4162 -189945.8697 -155440.9711 298.2559 41.0229 73.7163 561838.2432 0.4676 0.4998 PRESSURE: 5058000 149.926 207.345 89.1878 207.344 74.9571 95.6302 89.1887 95.631 140.373 GPRESSURE: 5058000 164.665 113.529 49.1637 237.498 79.5931 133.044 72.7668 62.2827 218.172 PRESSAVG: 5058000 14.7466 17.0859 2.2576 17.0859 -9.81234 19.851 2.25759 19.851 6.25734 GPRESSAVG: 5058000 14.7046 16.9173 2.20368 16.7758 -10.0609 19.274 2.57162 20.292 6.27029 TIMING: 5058000 CPU: 13252.3, 0.00256063/step Wall: 13252.3, 0.00256063/step, 3.51518 hours remaining, 208.417969 MB of memory in use. ENERGY: 5058000 587.0940 1841.9920 1720.7676 92.9440 -213032.5826 18578.9672 0.0000 0.0000 34758.9503 -155451.8675 301.4476 -190210.8177 -155351.9253 298.9959 121.7520 154.1433 561523.5620 3.7305 3.6380 PRESSURE: 5059000 116.109 113.535 -153.326 113.536 79.6134 -84.7744 -153.326 -84.7759 -12.1056 GPRESSURE: 5059000 115.499 145.732 -175.723 169.152 108.684 -135.465 -99.5755 -101.788 61.0889 PRESSAVG: 5059000 19.8627 24.518 -16.3781 24.5181 -8.96815 -9.9711 -16.3781 -9.97111 10.9031 GPRESSAVG: 5059000 20.0744 24.4671 -16.3171 25.532 -8.91112 -9.43058 -16.2971 -10.1835 10.5436 TIMING: 5059000 CPU: 13254.9, 0.00257233/step Wall: 13254.9, 0.00257233/step, 3.53053 hours remaining, 208.660156 MB of memory in use. ENERGY: 5059000 615.5222 1803.5217 1723.9383 94.2748 -212642.4515 18402.5564 0.0000 0.0000 34300.7247 -155701.9134 297.4737 -190002.6381 -155610.8155 298.7261 61.2057 95.0906 560519.6242 7.2659 7.2356 PRESSURE: 5060000 -38.8194 49.4049 262.871 49.4066 -171.847 -114.382 262.87 -114.382 -36.4595 GPRESSURE: 5060000 -41.6857 26.7946 260.248 70.309 -86.4911 -24.778 193.299 -84.3375 -9.57414 PRESSAVG: 5060000 -15.6445 24.6773 18.5651 24.6773 -23.0091 22.6342 18.5651 22.6342 46.5839 GPRESSAVG: 5060000 -15.6839 24.6762 19.0251 24.1111 -23.1251 22.2085 18.0193 22.5694 46.7367 TIMING: 5060000 CPU: 13257.4, 0.00256657/step Wall: 13257.4, 0.00256657/step, 3.52191 hours remaining, 208.660156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5060000 602.2110 1752.6029 1726.7606 106.4560 -212772.1193 18342.5748 0.0000 0.0000 34557.7728 -155683.7413 299.7029 -190241.5141 -155587.7842 298.6098 -82.3752 -45.9170 561762.0952 2.6434 2.6426 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5060000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5060000 WRITING COORDINATES TO RESTART FILE AT STEP 5060000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5060000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 13261.4 LDB: ============== END OF LOAD BALANCING =============== 13261.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13261.4 LDB: ============= START OF LOAD BALANCING ============== 13261.6 LDB: Largest compute 5826 load 0.019538 is 16.3% of average load 0.119558 LDB: Average compute 0.001341 is 1.1% of average load 0.119558 LDB: TIME 13261.6 LOAD: AVG 0.119558 MAX 0.163953 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.434 MB LDB: TIME 13261.6 LOAD: AVG 0.119558 MAX 0.163953 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.637 MB LDB: TIME 13261.6 LOAD: AVG 0.119558 MAX 0.163953 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.637 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13261.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13261.6 PRESSURE: 5061000 189.419 -102.229 -61.7471 -102.228 79.6713 130.502 -61.748 130.502 -21.1178 GPRESSURE: 5061000 175.709 -142.499 -86.7762 -213.308 142.003 134.019 -45.3212 117.114 29.477 PRESSAVG: 5061000 27.741 -46.3416 -2.88938 -46.3417 -38.2353 -16.1004 -2.88934 -16.1004 4.22901 GPRESSAVG: 5061000 27.8779 -46.516 -3.45349 -46.1892 -38.2782 -15.8984 -2.22982 -16.0574 4.11432 TIMING: 5061000 CPU: 13260, 0.00259982/step Wall: 13260, 0.00259982/step, 3.56681 hours remaining, 206.859375 MB of memory in use. ENERGY: 5061000 558.3566 1801.4852 1729.1211 103.1223 -212540.6371 18438.2943 0.0000 0.0000 34518.2956 -155391.9620 299.3606 -189910.2576 -155293.3893 298.4267 82.6575 115.7296 561019.7714 -2.0884 -2.0953 PRESSURE: 5062000 -111.662 -53.0432 39.1116 -53.042 -25.8233 7.22019 39.1122 7.21819 79.0581 GPRESSURE: 5062000 -59.6828 -21.9529 -1.00014 -76.3828 2.75933 34.7533 42.985 93.0603 100.7 PRESSAVG: 5062000 20.0667 -18.5403 19.6447 -18.5403 -6.55783 25.2864 19.6447 25.2864 10.8218 GPRESSAVG: 5062000 19.8574 -18.6908 19.4818 -18.2524 -6.3841 25.3217 19.6968 25.1727 11.0283 TIMING: 5062000 CPU: 13262.6, 0.00256121/step Wall: 13262.6, 0.00256121/step, 3.51312 hours remaining, 207.062500 MB of memory in use. ENERGY: 5062000 606.0452 1782.3038 1716.3971 102.7682 -211552.0173 17894.6433 0.0000 0.0000 34745.5181 -154704.3417 301.3312 -189449.8597 -154604.1415 299.8019 -19.4756 14.5921 561668.2227 8.1102 8.1672 PRESSURE: 5063000 119.76 219.615 8.88803 219.614 44.7214 -101.592 8.88927 -101.593 -31.422 GPRESSURE: 5063000 91.6504 221.771 -90.5677 193.522 92.5844 -188.628 17.6861 -64.1343 39.3386 PRESSAVG: 5063000 2.0641 1.17209 1.43466 1.1721 -14.0319 1.94145 1.43464 1.94147 1.49632 GPRESSAVG: 5063000 2.21207 1.16014 1.75335 0.872653 -14.1026 1.74846 1.38724 2.13181 1.37239 TIMING: 5063000 CPU: 13265.1, 0.00256224/step Wall: 13265.1, 0.00256224/step, 3.51383 hours remaining, 207.062500 MB of memory in use. ENERGY: 5063000 607.8736 1864.5923 1682.2694 98.2664 -211705.3139 18069.2056 0.0000 0.0000 34667.1880 -154715.9186 300.6518 -189383.1066 -154618.1580 300.9921 44.3532 74.5245 561755.5694 -3.4905 -3.5061 PRESSURE: 5064000 73.2889 114.557 35.1628 114.558 -37.4412 73.1174 35.1627 73.1154 -59.4012 GPRESSURE: 5064000 66.3157 58.2779 -9.11809 48.6514 -11.3044 52.5358 22.3514 47.8263 28.8138 PRESSAVG: 5064000 -13.0334 41.2712 24.772 41.2712 -34.9353 -40.7474 24.772 -40.7474 27.4757 GPRESSAVG: 5064000 -12.9577 41.472 24.2546 40.7316 -34.7166 -40.854 25.3015 -41.3561 27.3948 TIMING: 5064000 CPU: 13267.7, 0.00256783/step Wall: 13267.7, 0.00256783/step, 3.52078 hours remaining, 207.062500 MB of memory in use. ENERGY: 5064000 607.5522 1805.8670 1728.2330 103.1468 -211613.1716 18138.0991 0.0000 0.0000 34471.5910 -154758.6825 298.9555 -189230.2735 -154662.3811 301.0246 -7.8512 27.9417 563186.7525 -6.8310 -6.7598 LDB: ============= START OF LOAD BALANCING ============== 13271.6 LDB: ============== END OF LOAD BALANCING =============== 13271.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13271.6 LDB: ============= START OF LOAD BALANCING ============== 13271.9 LDB: Largest compute 5826 load 0.020004 is 16.7% of average load 0.119635 LDB: Average compute 0.001338 is 1.1% of average load 0.119635 LDB: TIME 13271.9 LOAD: AVG 0.119635 MAX 0.163261 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.812 MB LDB: TIME 13271.9 LOAD: AVG 0.119635 MAX 0.163261 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.887 MB LDB: TIME 13271.9 LOAD: AVG 0.119635 MAX 0.163261 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.887 MB LDB: ============== END OF LOAD BALANCING =============== 13271.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13271.9 PRESSURE: 5065000 138.83 42.1853 101.625 42.1853 133.422 14.5948 101.624 14.5941 -38.7048 GPRESSURE: 5065000 123.117 19.0301 37.2538 66.2721 213.706 -29.1876 179.897 -45.3772 -19.0986 PRESSAVG: 5065000 0.237235 -12.9153 6.79418 -12.9153 5.24495 -8.69789 6.79416 -8.69788 13.9983 GPRESSAVG: 5065000 -0.0112016 -12.7563 7.20175 -12.853 5.16177 -8.84167 6.26112 -8.30489 14.184 TIMING: 5065000 CPU: 13270.3, 0.00258336/step Wall: 13270.3, 0.00258336/step, 3.54136 hours remaining, 209.589844 MB of memory in use. ENERGY: 5065000 595.9261 1775.7467 1728.4878 93.5894 -211951.5314 18388.5948 0.0000 0.0000 34319.5945 -155049.5921 297.6373 -189369.1866 -154956.9000 300.1160 77.8489 105.9084 563371.6133 6.4935 6.4449 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5065000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5065000 WRITING COORDINATES TO RESTART FILE AT STEP 5065000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5065000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5066000 -54.392 100.006 -6.85498 100.005 -26.0939 2.71583 -6.8543 2.71683 -97.7384 GPRESSURE: 5066000 -47.8214 197.958 -38.5034 103.796 26.6874 53.0554 -2.43447 36.3203 -54.1415 PRESSAVG: 5066000 -6.30647 -10.1138 -3.34319 -10.1138 26.0198 5.71857 -3.34321 5.71856 -4.60212 GPRESSAVG: 5066000 -6.46645 -10.454 -3.2777 -9.99581 26.1157 5.74031 -3.44123 5.9817 -4.46766 TIMING: 5066000 CPU: 13272.9, 0.00262844/step Wall: 13272.9, 0.00262844/step, 3.60243 hours remaining, 209.917969 MB of memory in use. ENERGY: 5066000 616.9089 1791.6675 1701.5109 112.0695 -212290.8206 18265.6779 0.0000 0.0000 34613.3435 -155189.6424 300.1849 -189802.9859 -155097.2159 300.2771 -59.4081 -25.0918 562138.6248 5.0371 5.0605 PRESSURE: 5067000 -344.935 12.7335 68.7012 12.7341 -142.162 -3.18601 68.7007 -3.18604 -180.356 GPRESSURE: 5067000 -327.694 -56.5078 31.1002 91.5086 -107.996 12.3837 64.4525 -33.995 -126.467 PRESSAVG: 5067000 -1.63801 26.9456 3.66973 26.9456 -6.802 18.349 3.66976 18.349 13.6625 GPRESSAVG: 5067000 -1.34562 27.3514 3.54522 27.3071 -7.02388 18.6334 3.53757 18.6528 13.6453 TIMING: 5067000 CPU: 13275.5, 0.0025653/step Wall: 13275.5, 0.0025653/step, 3.51518 hours remaining, 209.917969 MB of memory in use. ENERGY: 5067000 632.0981 1817.7057 1711.9884 97.8986 -212023.7163 17958.5345 0.0000 0.0000 34247.0107 -155558.4804 297.0078 -189805.4910 -155467.4222 299.4136 -222.4845 -187.3856 563334.5626 1.7408 1.7586 PRESSURE: 5068000 219.769 124.941 -200.609 124.941 -227.292 38.9363 -200.609 38.9365 60.5372 GPRESSURE: 5068000 312.361 218.189 -206.709 16.8786 -230.658 -13.1777 -132.052 86.6876 70.7484 PRESSAVG: 5068000 -17.0845 -0.55402 -11.5386 -0.554028 5.4797 14.0501 -11.5386 14.0501 17.9317 GPRESSAVG: 5068000 -17.1741 -0.557979 -11.0525 -1.01918 5.64918 13.8289 -11.743 13.6867 17.7997 TIMING: 5068000 CPU: 13278, 0.00256132/step Wall: 13278, 0.00256132/step, 3.50901 hours remaining, 209.917969 MB of memory in use. ENERGY: 5068000 611.3476 1846.7466 1740.3005 108.2132 -212587.7208 18363.3003 0.0000 0.0000 34542.8298 -155374.9829 299.5733 -189917.8127 -155282.0158 299.0883 17.6715 50.8173 560306.3106 2.1090 2.0916 LDB: ============= START OF LOAD BALANCING ============== 13282 LDB: ============== END OF LOAD BALANCING =============== 13282 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13282 LDB: ============= START OF LOAD BALANCING ============== 13282.2 LDB: Largest compute 5837 load 0.019042 is 15.9% of average load 0.119675 LDB: Average compute 0.001343 is 1.1% of average load 0.119675 LDB: TIME 13282.2 LOAD: AVG 0.119675 MAX 0.160956 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.863 MB LDB: TIME 13282.2 LOAD: AVG 0.119675 MAX 0.160956 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.867 MB LDB: TIME 13282.2 LOAD: AVG 0.119675 MAX 0.160956 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.867 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13282.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13282.2 PRESSURE: 5069000 105.514 49.8611 -222.159 49.8613 -40.2325 62.8764 -222.16 62.8756 -177.324 GPRESSURE: 5069000 63.1871 72.4129 -192.829 -53.9519 23.6863 -2.1928 -271.305 64.6621 -110.805 PRESSAVG: 5069000 -2.8599 -6.91079 -18.256 -6.91079 23.0356 19.5981 -18.256 19.5981 -15.092 GPRESSAVG: 5069000 -2.78884 -7.28783 -18.0942 -6.63064 22.8872 19.52 -18.1965 19.4074 -14.9947 TIMING: 5069000 CPU: 13280.6, 0.00258366/step Wall: 13280.6, 0.00258366/step, 3.5389 hours remaining, 208.324219 MB of memory in use. ENERGY: 5069000 632.1400 1828.7089 1725.8465 87.0762 -212297.2800 18259.7374 0.0000 0.0000 34348.8340 -155414.9369 297.8909 -189763.7710 -155326.1976 299.6218 -37.3474 -7.9771 561950.0218 1.6946 1.7012 PRESSURE: 5070000 -196.366 92.2594 -62.7362 92.2592 -142.317 42.8316 -62.7367 42.8332 -155.882 GPRESSURE: 5070000 -160.132 19.0995 -12.4932 131.272 -144.193 1.40244 -120.389 42.7861 -95.3415 PRESSAVG: 5070000 -5.43564 -11.5158 -9.51505 -11.5158 -12.6621 15.2403 -9.51508 15.2403 14.1966 GPRESSAVG: 5070000 -5.73677 -12.0913 -9.59318 -11.6384 -12.4237 15.4927 -9.62068 15.6903 14.193 TIMING: 5070000 CPU: 13283.2, 0.00256954/step Wall: 13283.2, 0.00256954/step, 3.51885 hours remaining, 208.542969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5070000 609.8630 1763.8325 1714.4058 114.7413 -211992.0501 18059.6544 0.0000 0.0000 34466.2717 -155263.2813 298.9094 -189729.5531 -155177.3754 299.0409 -164.8548 -133.2222 562719.0061 -1.3004 -1.3225 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5070000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5070000 WRITING COORDINATES TO RESTART FILE AT STEP 5070000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5070000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5071000 -92.7997 -36.0144 181.545 -36.0147 163.389 54.8991 181.545 54.9004 -223.517 GPRESSURE: 5071000 -44.4712 2.62378 162.59 -49.846 177.602 38.8606 156.157 63.5823 -169.39 PRESSAVG: 5071000 -11.7507 -16.7139 18.6937 -16.7139 22.658 -5.24586 18.6937 -5.24586 6.17968 GPRESSAVG: 5071000 -11.6127 -16.4217 18.4662 -16.7186 22.5614 -5.18738 18.8506 -5.30657 6.22151 TIMING: 5071000 CPU: 13285.8, 0.00259414/step Wall: 13285.8, 0.00259414/step, 3.55181 hours remaining, 208.542969 MB of memory in use. ENERGY: 5071000 671.2083 1777.2113 1720.1670 104.0440 -212681.5923 18490.7588 0.0000 0.0000 34562.4435 -155355.7594 299.7434 -189918.2029 -155266.6260 299.6403 -50.9761 -12.0862 562054.3139 5.6957 5.7234 PRESSURE: 5072000 -284.059 -162.881 22.7223 -162.88 188.777 36.6726 22.7232 36.6729 161.347 GPRESSURE: 5072000 -235.308 -151.618 3.63094 -179.942 203.563 35.2824 -16.964 66.5891 206.695 PRESSAVG: 5072000 -7.78809 -17.7216 0.435029 -17.7217 5.9656 34.4039 0.434997 34.4039 -5.73579 GPRESSAVG: 5072000 -8.04538 -17.2065 0.640134 -18.122 5.96625 34.4088 0.604572 34.0919 -5.61541 TIMING: 5072000 CPU: 13288.4, 0.00257465/step Wall: 13288.4, 0.00257465/step, 3.52441 hours remaining, 208.542969 MB of memory in use. ENERGY: 5072000 582.3636 1786.8118 1727.1930 103.1719 -212300.3043 18369.5229 0.0000 0.0000 34466.6764 -155264.5647 298.9129 -189731.2411 -155175.4063 299.2962 22.0216 58.3163 562174.3237 -2.5194 -2.5648 LDB: ============= START OF LOAD BALANCING ============== 13292.3 LDB: ============== END OF LOAD BALANCING =============== 13292.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13292.3 LDB: ============= START OF LOAD BALANCING ============== 13292.6 LDB: Largest compute 5837 load 0.020361 is 17.0% of average load 0.119608 LDB: Average compute 0.001333 is 1.1% of average load 0.119608 LDB: TIME 13292.6 LOAD: AVG 0.119608 MAX 0.162201 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.008 MB LDB: TIME 13292.6 LOAD: AVG 0.119608 MAX 0.162201 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.008 MB LDB: TIME 13292.6 LOAD: AVG 0.119608 MAX 0.162201 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.008 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13292.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13292.6 PRESSURE: 5073000 165.943 -13.6938 -164.54 -13.6933 -109.859 -41.0433 -164.54 -41.0442 -192.402 GPRESSURE: 5073000 194.403 -75.8678 -183.566 95.6998 -55.0276 66.5529 -140.324 -83.5093 -175.776 PRESSAVG: 5073000 7.32529 12.0596 3.34828 12.0596 -2.07291 -27.2792 3.3483 -27.2792 -0.0451019 GPRESSAVG: 5073000 7.33618 11.9744 3.57022 12.5608 -2.07442 -27.4963 3.33635 -27.0313 -0.0738935 TIMING: 5073000 CPU: 13291, 0.00258515/step Wall: 13291, 0.00258515/step, 3.53807 hours remaining, 207.062500 MB of memory in use. ENERGY: 5073000 639.6285 1784.7375 1689.4042 102.3405 -211904.2006 18164.3861 0.0000 0.0000 34636.2429 -154887.4609 300.3835 -189523.7038 -154797.0354 300.3046 -45.4391 -12.1335 561267.6758 1.7358 1.7293 PRESSURE: 5074000 -103.754 164.454 49.3631 164.454 144.935 -3.76708 49.3628 -3.76593 66.2385 GPRESSURE: 5074000 -99.0465 168.285 5.62568 153.074 190.104 -108.76 19.4645 30.3985 117.714 PRESSAVG: 5074000 -14.2263 24.2657 -13.2732 24.2657 -2.41173 22.089 -13.2732 22.089 7.40158 GPRESSAVG: 5074000 -14.2329 23.8421 -13.6669 23.9316 -2.17542 22.6493 -13.2425 21.7816 7.21693 TIMING: 5074000 CPU: 13293.5, 0.00257756/step Wall: 13293.5, 0.00257756/step, 3.52696 hours remaining, 207.265625 MB of memory in use. ENERGY: 5074000 587.6338 1825.5257 1704.0805 89.5196 -211951.4546 18350.3687 0.0000 0.0000 34476.3363 -154917.9899 298.9967 -189394.3262 -154826.8045 300.2565 35.8064 69.5904 564184.4580 -3.0788 -3.0638 PRESSURE: 5075000 -70.2924 -125.139 146.094 -125.14 277.023 197.888 146.094 197.887 96.2123 GPRESSURE: 5075000 -69.8788 -71.4526 194.271 -176.378 295.465 209.196 99.5381 166.813 164.18 PRESSAVG: 5075000 22.3532 4.12965 -8.50665 4.12964 -10.0194 14.0395 -8.50665 14.0394 -2.37964 GPRESSAVG: 5075000 22.2612 4.69658 -8.24839 4.45352 -9.83169 13.8561 -8.64994 14.4856 -2.27917 TIMING: 5075000 CPU: 13296.1, 0.00257335/step Wall: 13296.1, 0.00257335/step, 3.52049 hours remaining, 207.265625 MB of memory in use. ENERGY: 5075000 650.4572 1799.7288 1709.9845 107.4024 -212117.3095 18414.3751 0.0000 0.0000 34611.5255 -154823.8360 300.1691 -189435.3615 -154730.2910 300.3301 100.9808 129.9220 562488.7680 3.3180 3.3835 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5075000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5075000 WRITING COORDINATES TO RESTART FILE AT STEP 5075000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5075000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5076000 146.247 49.4679 -34.0826 49.4673 165.412 -2.2191 -34.0815 -2.21952 112.352 GPRESSURE: 5076000 197.096 45.9421 28.4018 140.881 182.922 -4.23817 -137.264 -42.8947 146.507 PRESSAVG: 5076000 3.87027 18.1139 -6.40997 18.1139 12.3928 9.37859 -6.40993 9.37864 -20.0587 GPRESSAVG: 5076000 3.85228 18.3377 -6.53905 17.6483 12.0981 9.63642 -6.58512 9.29837 -19.7746 TIMING: 5076000 CPU: 13298.7, 0.00259035/step Wall: 13298.7, 0.00259035/step, 3.54303 hours remaining, 207.265625 MB of memory in use. ENERGY: 5076000 554.5304 1780.1152 1724.1113 94.4794 -211882.5603 18237.2071 0.0000 0.0000 34791.5470 -154700.5700 301.7303 -189492.1170 -154606.3637 300.6319 141.3371 175.5085 561354.5430 -1.2652 -1.2748 LDB: ============= START OF LOAD BALANCING ============== 13302.6 LDB: ============== END OF LOAD BALANCING =============== 13302.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13302.6 LDB: ============= START OF LOAD BALANCING ============== 13302.9 LDB: Largest compute 5837 load 0.019810 is 16.6% of average load 0.119587 LDB: Average compute 0.001333 is 1.1% of average load 0.119587 LDB: TIME 13302.9 LOAD: AVG 0.119587 MAX 0.160437 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.59 MB LDB: TIME 13302.9 LOAD: AVG 0.119587 MAX 0.160437 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.793 MB LDB: TIME 13302.9 LOAD: AVG 0.119587 MAX 0.160437 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.793 MB LDB: ============== END OF LOAD BALANCING =============== 13302.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13302.9 PRESSURE: 5077000 -113.439 -118.676 -101.411 -118.676 -3.37698 76.2213 -101.411 76.2208 -188.407 GPRESSURE: 5077000 -60.4861 -104.312 -142.438 -103.833 19.7862 187.212 -27.6852 58.4187 -162.497 PRESSAVG: 5077000 -14.3218 32.6344 25.636 32.6344 -15.9696 23.0448 25.636 23.0448 0.405167 GPRESSAVG: 5077000 -14.3458 32.048 25.8967 33.0975 -15.981 22.9597 25.9261 22.9652 0.380589 TIMING: 5077000 CPU: 13301.3, 0.00258746/step Wall: 13301.3, 0.00258746/step, 3.53835 hours remaining, 208.050781 MB of memory in use. ENERGY: 5077000 636.9333 1745.1578 1698.6496 123.5885 -211998.8770 18072.9473 0.0000 0.0000 34713.6111 -155007.9895 301.0544 -189721.6005 -154916.5412 300.0143 -101.7411 -67.7323 562082.7819 -9.9620 -9.9821 PRESSURE: 5078000 1.47336 65.5979 -89.3001 65.5979 -137.024 -84.0865 -89.3004 -84.0863 -21.7152 GPRESSURE: 5078000 43.4419 131.608 -65.3376 -8.41109 -89.1488 -74.6512 -118.975 -38.1378 -11.6066 PRESSAVG: 5078000 9.08512 -13.8965 -15.2786 -13.8965 -1.10568 31.7859 -15.2785 31.7858 2.09335 GPRESSAVG: 5078000 9.3102 -13.4282 -15.4832 -13.9132 -0.817916 31.9872 -15.4372 31.7779 1.79588 TIMING: 5078000 CPU: 13303.8, 0.00256103/step Wall: 13303.8, 0.00256103/step, 3.5015 hours remaining, 208.253906 MB of memory in use. ENERGY: 5078000 623.5946 1806.0380 1696.9841 102.8143 -212162.5205 18205.5393 0.0000 0.0000 34551.1067 -155176.4435 299.6451 -189727.5502 -155086.7197 300.0125 -52.4219 -19.1045 563427.9500 3.3576 3.4294 PRESSURE: 5079000 -103.634 -40.5324 126.751 -40.5318 -0.643831 44.4231 126.751 44.422 -441.741 GPRESSURE: 5079000 -81.8332 -40.2324 161.929 -44.3315 45.5586 67.2301 104.457 -79.5186 -403.07 PRESSAVG: 5079000 18.2683 5.84686 14.1878 5.84687 -32.8879 -3.32237 14.1878 -3.32237 26.0392 GPRESSAVG: 5079000 18.1894 5.55368 14.1095 5.49907 -33.1284 -3.85194 14.5734 -3.00336 26.0024 TIMING: 5079000 CPU: 13306.4, 0.0025575/step Wall: 13306.4, 0.0025575/step, 3.49596 hours remaining, 208.253906 MB of memory in use. ENERGY: 5079000 612.3496 1828.1705 1751.6126 97.2800 -212443.5509 18274.3718 0.0000 0.0000 34456.8902 -155422.8762 298.8280 -189879.7664 -155327.0824 298.9403 -182.0062 -146.4481 563873.3689 3.8065 3.6878 PRESSURE: 5080000 -34.2322 -136.279 -11.3763 -136.28 91.5376 123.315 -11.3769 123.317 43.8854 GPRESSURE: 5080000 46.654 -129.882 -48.4094 -132.66 140.328 135.503 31.1485 112.757 29.993 PRESSAVG: 5080000 12.985 -16.2672 -9.75285 -16.2672 -13.2519 -6.51815 -9.75286 -6.5181 -4.8903 GPRESSAVG: 5080000 12.9167 -16.0683 -9.70877 -15.7151 -13.2469 -6.43875 -10.2405 -6.48597 -4.80442 TIMING: 5080000 CPU: 13309, 0.0025697/step Wall: 13309, 0.0025697/step, 3.51192 hours remaining, 208.253906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5080000 600.1983 1791.9041 1703.6012 102.9200 -212464.0993 18182.0412 0.0000 0.0000 34305.6180 -155777.8166 297.5161 -190083.4346 -155686.8621 298.8470 33.7303 72.3251 561182.8321 -1.7191 -1.7116 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5080000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5080000 WRITING COORDINATES TO RESTART FILE AT STEP 5080000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5080000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 13313 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 13313 LDB: =============== DONE WITH MIGRATION ================ 13313 LDB: ============= START OF LOAD BALANCING ============== 13313.3 LDB: Largest compute 5837 load 0.020459 is 17.1% of average load 0.119567 LDB: Average compute 0.001337 is 1.1% of average load 0.119567 LDB: TIME 13313.3 LOAD: AVG 0.119567 MAX 0.161188 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.812 MB LDB: TIME 13313.3 LOAD: AVG 0.119567 MAX 0.161188 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.812 MB LDB: TIME 13313.3 LOAD: AVG 0.119567 MAX 0.161188 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.812 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13313.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13313.3 PRESSURE: 5081000 -347.317 118.168 63.6558 118.167 2.33903 139.469 63.6558 139.469 -172.468 GPRESSURE: 5081000 -323.318 117.964 34.5362 166.734 52.648 155.089 17.2785 163.272 -145.892 PRESSAVG: 5081000 14.0787 5.08783 -1.58726 5.0878 -30.2546 6.45425 -1.58724 6.45424 17.3738 GPRESSAVG: 5081000 14.1028 4.59435 -1.64476 5.22112 -30.2059 6.60508 -1.37164 6.58271 17.6042 TIMING: 5081000 CPU: 13311.6, 0.00267784/step Wall: 13311.6, 0.00267784/step, 3.65896 hours remaining, 208.835938 MB of memory in use. ENERGY: 5081000 624.1214 1736.0559 1729.1017 106.9306 -212317.0750 18222.7420 0.0000 0.0000 34344.0709 -155554.0525 297.8496 -189898.1235 -155459.2673 298.0608 -172.4818 -138.8539 563406.2724 0.3993 0.5004 PRESSURE: 5082000 41.5167 -88.3391 2.64432 -88.3391 -312.704 -54.2235 2.64543 -54.2245 -56.3869 GPRESSURE: 5082000 80.4514 -87.8778 13.3359 -128.336 -250.314 -37.5219 -23.6432 -67.4434 -53.6612 PRESSAVG: 5082000 3.78283 -10.2979 12.9335 -10.2979 -7.74787 -10.8294 12.9335 -10.8294 -3.7941 GPRESSAVG: 5082000 3.52319 -9.67463 13.2992 -10.7922 -7.4641 -10.9355 13.3551 -10.5444 -4.08303 TIMING: 5082000 CPU: 13314.2, 0.00256715/step Wall: 13314.2, 0.00256715/step, 3.50701 hours remaining, 209.039062 MB of memory in use. ENERGY: 5082000 556.4150 1817.9091 1688.0072 97.9467 -212079.9568 18067.9044 0.0000 0.0000 34567.3080 -155284.4663 299.7856 -189851.7744 -155193.0760 298.9222 -109.1914 -74.5080 561686.6639 -2.5864 -2.6746 PRESSURE: 5083000 -39.9705 73.549 -39.3594 73.5487 50.9854 -19.244 -39.3592 -19.2437 -159.086 GPRESSURE: 5083000 -3.60519 -16.611 -15.8106 142.645 63.4542 7.58137 -37.9192 -30.4537 -103.523 PRESSAVG: 5083000 11.4839 -2.02899 -19.3995 -2.02896 16.9075 12.1775 -19.3995 12.1775 -42.0765 GPRESSAVG: 5083000 11.6558 -2.40257 -19.5382 -1.61179 16.7794 12.3513 -19.2121 11.7581 -42.1157 TIMING: 5083000 CPU: 13316.8, 0.00256747/step Wall: 13316.8, 0.00256747/step, 3.50673 hours remaining, 209.039062 MB of memory in use. ENERGY: 5083000 595.7017 1799.1929 1691.4349 91.9949 -212139.4577 18006.0464 0.0000 0.0000 34833.9799 -155121.1071 302.0983 -189955.0870 -155036.4623 299.7715 -49.3569 -14.5581 561788.2475 -4.5617 -4.5602 PRESSURE: 5084000 92.1793 -27.2773 -59.6814 -27.2766 123.826 75.2386 -59.6819 75.2382 -77.6927 GPRESSURE: 5084000 168.014 9.50775 -9.29388 0.386077 135.336 91.8662 -77.0964 65.1975 -51.6306 PRESSAVG: 5084000 51.1602 4.60688 13.242 4.60685 -5.42998 -8.15732 13.242 -8.15738 -48.115 GPRESSAVG: 5084000 51.1663 4.39474 13.3368 4.78267 -5.53761 -8.27421 12.9543 -8.09213 -48.3158 TIMING: 5084000 CPU: 13319.3, 0.00256062/step Wall: 13319.3, 0.00256062/step, 3.49667 hours remaining, 209.039062 MB of memory in use. ENERGY: 5084000 581.6636 1796.2869 1708.9020 102.7127 -212117.2913 18182.9866 0.0000 0.0000 34729.9556 -155014.7838 301.1962 -189744.7395 -154911.6653 299.9072 46.1042 83.9064 561571.2265 -0.7949 -0.8957 LDB: ============= START OF LOAD BALANCING ============== 13323.3 LDB: ============== END OF LOAD BALANCING =============== 13323.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13323.3 LDB: ============= START OF LOAD BALANCING ============== 13323.5 LDB: Largest compute 5837 load 0.020391 is 17.0% of average load 0.119610 LDB: Average compute 0.001334 is 1.1% of average load 0.119610 LDB: TIME 13323.5 LOAD: AVG 0.11961 MAX 0.160641 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.383 MB LDB: TIME 13323.5 LOAD: AVG 0.11961 MAX 0.160641 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.586 MB LDB: TIME 13323.5 LOAD: AVG 0.11961 MAX 0.160641 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.586 MB LDB: ============== END OF LOAD BALANCING =============== 13323.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13323.5 PRESSURE: 5085000 -213.726 -41.5624 -70.4829 -41.5637 -53.3195 -81.7508 -70.4826 -81.7512 -184.853 GPRESSURE: 5085000 -158.392 -35.6467 -26.6963 -62.8739 -55.4791 -94.4169 -39.453 -62.0961 -143.373 PRESSAVG: 5085000 -23.3674 -7.90374 23.6204 -7.90373 19.7676 7.57798 23.6204 7.57798 -6.72769 GPRESSAVG: 5085000 -23.2858 -7.10791 23.5709 -8.06373 19.5426 7.57906 23.8823 7.70381 -6.64396 TIMING: 5085000 CPU: 13321.9, 0.00256968/step Wall: 13321.9, 0.00256968/step, 3.50833 hours remaining, 209.480469 MB of memory in use. ENERGY: 5085000 629.4688 1813.7476 1716.9918 102.5670 -212109.1648 18107.1975 0.0000 0.0000 34591.4583 -155147.7336 299.9951 -189739.1920 -155052.4795 299.9855 -150.6327 -119.0814 563044.1247 -3.4425 -3.4624 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5085000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5085000 WRITING COORDINATES TO RESTART FILE AT STEP 5085000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5085000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5086000 187.975 -6.23319 -95.861 -6.23219 110.156 -92.8628 -95.8606 -92.8624 -195.983 GPRESSURE: 5086000 198 -10.2206 -71.3913 52.2131 166.263 -79.7513 0.584253 -139.676 -166.605 PRESSAVG: 5086000 -31.3103 12.282 33.9518 12.282 4.79236 0.13682 33.9518 0.136827 28.6472 GPRESSAVG: 5086000 -31.3203 11.611 33.8619 12.4418 4.80457 0.24133 33.6128 -0.406229 29.0222 TIMING: 5086000 CPU: 13327.9, 0.00596797/step Wall: 13327.9, 0.00596797/step, 8.14628 hours remaining, 209.683594 MB of memory in use. ENERGY: 5086000 623.9988 1840.5620 1718.1537 94.8939 -212075.9033 18301.5147 0.0000 0.0000 34477.9118 -155018.8683 299.0103 -189496.7802 -154918.5509 299.7958 34.0496 65.8859 563471.7473 0.7098 0.8355 PRESSURE: 5087000 -39.7547 -190.196 -16.4761 -190.196 -212.021 56.3872 -16.4763 56.3865 -18.6051 GPRESSURE: 5087000 -6.80456 -196.732 -20.5288 -169.94 -163.293 101.578 43.9163 7.62969 -2.61745 PRESSAVG: 5087000 -14.2711 -33.1352 5.12082 -33.1352 -20.6073 -15.3668 5.12081 -15.3668 32.787 GPRESSAVG: 5087000 -14.253 -32.8954 4.85359 -33.1262 -20.6001 -15.4049 5.37488 -14.9581 32.7637 TIMING: 5087000 CPU: 13330.4, 0.00256023/step Wall: 13330.4, 0.00256023/step, 3.494 hours remaining, 209.753906 MB of memory in use. ENERGY: 5087000 614.3227 1835.2108 1709.3998 109.4243 -212019.2444 18141.6783 0.0000 0.0000 34303.6018 -155305.6068 297.4986 -189609.2085 -155216.5215 300.0103 -90.1268 -57.5716 561951.0736 -0.6971 -0.6965 PRESSURE: 5088000 127.818 -25.4646 219.666 -25.4653 72.1512 41.4684 219.668 41.4705 101.365 GPRESSURE: 5088000 172.618 57.5604 205.304 -163.324 113.379 54.3011 216.836 40.9915 114.014 PRESSAVG: 5088000 -8.47453 12.8844 -15.3349 12.8844 17.2408 0.770658 -15.3349 0.7706 8.18856 GPRESSAVG: 5088000 -8.70493 13.109 -15.1197 12.6908 17.3969 0.957001 -15.2371 0.633375 8.26441 TIMING: 5088000 CPU: 13333, 0.00256343/step Wall: 13333, 0.00256343/step, 3.49766 hours remaining, 209.753906 MB of memory in use. ENERGY: 5088000 587.7679 1808.0903 1715.1034 106.7345 -212061.5778 18254.8217 0.0000 0.0000 34377.0044 -155212.0556 298.1352 -189589.0600 -155116.3231 299.4011 100.4445 133.3372 561133.9061 5.6516 5.6521 LDB: ============= START OF LOAD BALANCING ============== 13336.9 LDB: ============== END OF LOAD BALANCING =============== 13336.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13336.9 LDB: ============= START OF LOAD BALANCING ============== 13337.2 LDB: Largest compute 5837 load 0.019284 is 16.1% of average load 0.119632 LDB: Average compute 0.001334 is 1.1% of average load 0.119632 LDB: TIME 13337.2 LOAD: AVG 0.119632 MAX 0.161359 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.438 MB LDB: TIME 13337.2 LOAD: AVG 0.119632 MAX 0.161359 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.516 MB LDB: TIME 13337.2 LOAD: AVG 0.119632 MAX 0.161359 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.516 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13337.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13337.2 PRESSURE: 5089000 -214.96 29.1287 76.7275 29.128 -176.596 134.96 76.7272 134.959 -155.375 GPRESSURE: 5089000 -249.268 42.2005 81.9798 50.5194 -124.641 59.0456 32.6165 131.406 -81.6638 PRESSAVG: 5089000 14.2561 -1.63487 5.59507 -1.63487 -16.3123 29.7273 5.595 29.7273 3.56533 GPRESSAVG: 5089000 14.3897 -1.8204 5.19965 -1.26589 -16.6193 29.2396 5.59373 29.6495 3.90328 TIMING: 5089000 CPU: 13335.6, 0.00257439/step Wall: 13335.6, 0.00257439/step, 3.5119 hours remaining, 209.156250 MB of memory in use. ENERGY: 5089000 599.4450 1854.8203 1721.5881 106.3435 -211928.3412 17822.2749 0.0000 0.0000 34614.9929 -155208.8766 300.1992 -189823.8695 -155116.9780 299.9131 -182.3103 -151.8575 561574.0224 0.5031 0.5579 PRESSURE: 5090000 84.9443 170.984 25.3626 170.985 -160.291 41.0226 25.3623 41.0227 -181.975 GPRESSURE: 5090000 128.823 183.417 34.3267 85.8135 -126.753 47.3731 -7.00276 2.84727 -162.407 PRESSAVG: 5090000 11.3603 20.8336 -6.48605 20.8336 1.70118 -6.50818 -6.4861 -6.50817 -4.3464 GPRESSAVG: 5090000 11.4121 20.8478 -6.44823 21.1128 1.94768 -6.32006 -6.25136 -6.55534 -4.42667 TIMING: 5090000 CPU: 13338.2, 0.00258027/step Wall: 13338.2, 0.00258027/step, 3.51921 hours remaining, 209.261719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5090000 590.5658 1753.6897 1736.4698 99.3509 -211736.1573 17991.7799 0.0000 0.0000 34457.4748 -155106.8263 298.8331 -189564.3011 -155005.0194 299.6764 -85.7739 -53.4457 560032.8463 2.9050 2.9777 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5090000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5090000 WRITING COORDINATES TO RESTART FILE AT STEP 5090000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5090000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5091000 -10.0924 68.3278 121.471 68.328 -90.9887 53.6001 121.47 53.6005 -80.094 GPRESSURE: 5091000 30.699 80.6738 70.9548 129.372 -85.1565 27.9818 106.662 126.334 -32.7024 PRESSAVG: 5091000 -9.20945 0.226285 1.0462 0.226328 -7.69258 -24.7501 1.04619 -24.7501 10.1522 GPRESSAVG: 5091000 -9.18705 0.895894 1.19048 -0.36415 -7.53242 -24.9945 0.751842 -24.2503 9.88777 TIMING: 5091000 CPU: 13340.8, 0.00258958/step Wall: 13340.8, 0.00258958/step, 3.53118 hours remaining, 209.484375 MB of memory in use. ENERGY: 5091000 585.1156 1768.0747 1715.8530 102.2757 -211984.1813 18075.3708 0.0000 0.0000 34789.1395 -154948.3520 301.7095 -189737.4915 -154847.0633 300.3560 -60.3917 -29.0533 562189.4136 -2.2499 -2.2772 PRESSURE: 5092000 -128.791 -135.862 -39.5958 -135.862 137.988 59.0104 -39.5953 59.0097 -51.4559 GPRESSURE: 5092000 -55.768 -118.9 -34.2847 -151.487 150.383 27.2407 -52.6729 141.645 -60.2242 PRESSAVG: 5092000 -31.2621 5.64363 -7.55889 5.64364 5.36648 3.50503 -7.55887 3.50506 36.4726 GPRESSAVG: 5092000 -31.1043 5.14241 -7.21606 6.02212 5.30608 4.10148 -7.50571 2.86241 36.3744 TIMING: 5092000 CPU: 13343.3, 0.00256603/step Wall: 13343.3, 0.00256603/step, 3.49835 hours remaining, 209.484375 MB of memory in use. ENERGY: 5092000 629.9170 1848.9314 1717.9084 102.8675 -212207.5125 18261.6859 0.0000 0.0000 34554.2155 -155091.9867 299.6721 -189646.2022 -155005.7379 300.2357 -14.0863 11.4638 562119.4698 3.5257 3.5254 LDB: ============= START OF LOAD BALANCING ============== 13347.2 LDB: ============== END OF LOAD BALANCING =============== 13347.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13347.2 LDB: ============= START OF LOAD BALANCING ============== 13347.5 LDB: Largest compute 5837 load 0.019608 is 16.4% of average load 0.119659 LDB: Average compute 0.001339 is 1.1% of average load 0.119659 LDB: TIME 13347.5 LOAD: AVG 0.119659 MAX 0.161801 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.504 MB LDB: TIME 13347.5 LOAD: AVG 0.119659 MAX 0.161801 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.504 MB LDB: TIME 13347.5 LOAD: AVG 0.119659 MAX 0.161801 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.504 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13347.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13347.5 PRESSURE: 5093000 155.595 -180.032 -140.901 -180.032 -2.78951 87.0563 -140.901 87.0569 -197.66 GPRESSURE: 5093000 184.372 -113.071 -99.293 -261.63 40.3504 32.7199 -115.694 67.6288 -162.072 PRESSAVG: 5093000 -21.0341 1.78447 -21.2122 1.78446 7.8988 8.74492 -21.2122 8.74488 16.1807 GPRESSAVG: 5093000 -21.3243 2.1219 -21.7693 1.47155 7.74808 8.34293 -21.0193 8.82778 16.2726 TIMING: 5093000 CPU: 13345.9, 0.00258275/step Wall: 13345.9, 0.00258275/step, 3.52043 hours remaining, 208.324219 MB of memory in use. ENERGY: 5093000 609.7985 1829.6526 1719.2891 97.5651 -212387.2846 18406.9089 0.0000 0.0000 34560.5225 -155163.5479 299.7268 -189724.0704 -155068.1096 300.0653 -14.9517 20.8836 562139.0700 1.0151 0.8988 PRESSURE: 5094000 -43.7237 33.0461 190.401 33.046 202.512 -127.878 190.401 -127.877 55.3974 GPRESSURE: 5094000 -12.2562 68.6949 134.273 49.2842 251.916 -178.887 184.345 -41.0304 74.0785 PRESSAVG: 5094000 12.9837 8.8469 10.8578 8.84692 -1.41974 12.1281 10.8578 12.128 -13.2722 GPRESSAVG: 5094000 13.062 8.43543 11.2097 8.89347 -1.27236 12.2496 10.8003 12.4342 -13.5148 TIMING: 5094000 CPU: 13348.5, 0.00256028/step Wall: 13348.5, 0.00256028/step, 3.48909 hours remaining, 208.582031 MB of memory in use. ENERGY: 5094000 603.8200 1827.4621 1675.9601 102.4138 -212568.9946 18428.7541 0.0000 0.0000 34534.6869 -155395.8976 299.5027 -189930.5846 -155301.8008 299.0893 71.3951 104.5795 561598.7495 -0.5694 -0.5750 PRESSURE: 5095000 -406.717 -56.927 -136.368 -56.9273 -265.588 35.472 -136.369 35.4727 -179.327 GPRESSURE: 5095000 -406.668 -42.5815 -183.393 -39.0129 -203.483 80.1789 -106.717 -13.3585 -147.596 PRESSAVG: 5095000 -7.57364 4.76033 -13.3202 4.76033 -1.51048 20.2635 -13.3203 20.2635 15.0217 GPRESSAVG: 5095000 -7.41039 4.82496 -13.6969 4.6452 -1.78366 20.5513 -13.1298 19.9738 14.8917 TIMING: 5095000 CPU: 13351, 0.00256131/step Wall: 13351, 0.00256131/step, 3.48978 hours remaining, 208.582031 MB of memory in use. ENERGY: 5095000 634.2903 1798.3492 1730.3881 110.3591 -212003.2332 17924.1932 0.0000 0.0000 34726.7617 -155078.8916 301.1685 -189805.6533 -154980.6805 299.5511 -283.8776 -252.5826 563016.4313 1.9792 1.8992 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5095000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5095000 WRITING COORDINATES TO RESTART FILE AT STEP 5095000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5095000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5096000 63.4801 -48.9046 -99.2605 -48.9047 220.248 7.28238 -99.2593 7.28151 129.765 GPRESSURE: 5096000 78.6337 -134.008 -63.0064 11.2282 255.203 -16.9055 -243.381 28.1109 185.543 PRESSAVG: 5096000 3.14354 1.73521 -22.2999 1.73521 -10.6544 4.19112 -22.2999 4.19112 14.0821 GPRESSAVG: 5096000 3.01706 1.92937 -21.9461 1.85337 -10.2671 3.88135 -22.5999 4.43437 14.1787 TIMING: 5096000 CPU: 13353.7, 0.0026594/step Wall: 13353.7, 0.0026594/step, 3.6227 hours remaining, 208.636719 MB of memory in use. ENERGY: 5096000 615.7987 1763.7157 1736.3857 98.8096 -212607.1444 18529.8302 0.0000 0.0000 34377.5751 -155485.0293 298.1402 -189862.6044 -155394.7243 299.0422 137.8313 173.1266 560598.6751 2.1904 2.3096 LDB: ============= START OF LOAD BALANCING ============== 13357.6 LDB: ============== END OF LOAD BALANCING =============== 13357.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13357.6 LDB: ============= START OF LOAD BALANCING ============== 13357.9 LDB: Largest compute 5837 load 0.020645 is 17.3% of average load 0.119604 LDB: Average compute 0.001339 is 1.1% of average load 0.119604 LDB: TIME 13357.9 LOAD: AVG 0.119604 MAX 0.161678 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.555 MB LDB: TIME 13357.9 LOAD: AVG 0.119604 MAX 0.161678 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.758 MB LDB: TIME 13357.9 LOAD: AVG 0.119604 MAX 0.161678 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.758 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13357.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13357.9 PRESSURE: 5097000 -222.352 10.2537 -73.4704 10.2555 -187.643 6.68584 -73.4708 6.68726 -63.6191 GPRESSURE: 5097000 -182.384 12.9307 -103.899 -15.5237 -149.47 77.4349 -15.9121 -35.7637 -48.3517 PRESSAVG: 5097000 11.1126 9.56239 -6.17193 9.56238 -12.3056 15.0831 -6.17195 15.0831 1.91164 GPRESSAVG: 5097000 11.0504 9.60842 -5.98076 9.22327 -12.3915 15.4375 -6.34801 14.6581 1.70587 TIMING: 5097000 CPU: 13356.2, 0.00256833/step Wall: 13356.2, 0.00256833/step, 3.49792 hours remaining, 207.812500 MB of memory in use. ENERGY: 5097000 603.3867 1759.6031 1726.5064 99.3935 -212360.4481 18228.1520 0.0000 0.0000 34633.5539 -155309.8525 300.3601 -189943.4064 -155220.3880 299.3087 -157.8714 -126.7353 562766.1583 0.2395 0.1216 PRESSURE: 5098000 -192.302 -131.264 -119.472 -131.265 -248.631 93.3241 -119.472 93.3243 -156.442 GPRESSURE: 5098000 -171.33 -90.3952 -84.8274 -222.19 -220.891 120.837 -58.6143 17.4717 -111.307 PRESSAVG: 5098000 8.17042 1.24677 -6.5155 1.24675 -13.6573 5.90158 -6.51551 5.90151 18.6965 GPRESSAVG: 5098000 8.31622 1.7125 -6.4017 1.10247 -13.8373 5.92897 -6.50651 5.80475 18.7619 TIMING: 5098000 CPU: 13358.8, 0.00255761/step Wall: 13358.8, 0.00255761/step, 3.48262 hours remaining, 207.902344 MB of memory in use. ENERGY: 5098000 593.6056 1791.3334 1712.2310 96.3282 -212013.0799 17941.5407 0.0000 0.0000 34367.7398 -155510.3012 298.0549 -189878.0410 -155412.4838 298.6262 -199.1249 -167.8429 562642.3296 4.4032 4.4136 PRESSURE: 5099000 6.46617 37.2011 -138.046 37.2008 13.529 94.3463 -138.046 94.3457 -13.0264 GPRESSURE: 5099000 40.5425 75.5184 -110.393 -13.267 29.1651 71.6164 -108.755 101.519 27.265 PRESSAVG: 5099000 1.17957 -22.6622 -15.0738 -22.6622 -14.3254 1.06383 -15.0739 1.06383 23.3866 GPRESSAVG: 5099000 0.802863 -23.2972 -15.4406 -22.2527 -14.3677 0.957686 -14.5653 1.20097 23.6835 TIMING: 5099000 CPU: 13361.4, 0.00255167/step Wall: 13361.4, 0.00255167/step, 3.47382 hours remaining, 207.902344 MB of memory in use. ENERGY: 5099000 604.7358 1804.2668 1703.0310 99.0574 -212596.8456 18370.8202 0.0000 0.0000 34345.7212 -155669.2133 297.8639 -190014.9345 -155568.4728 298.3796 2.3229 32.3242 562079.5752 3.4136 3.3729 PRESSURE: 5100000 -33.5843 3.06729 -46.9159 3.0668 63.2671 -84.389 -46.9157 -84.3909 -156.279 GPRESSURE: 5100000 -36.7236 8.36625 -119.949 -68.8093 105.541 -100.181 -32.8894 -36.0394 -106.767 PRESSAVG: 5100000 43.5754 16.1767 9.33712 16.1767 -26.4482 -10.8312 9.33709 -10.8312 16.3227 GPRESSAVG: 5100000 43.3362 15.6499 9.24292 16.3247 -26.2858 -10.7596 9.04933 -10.9977 16.3836 TIMING: 5100000 CPU: 13363.9, 0.00256821/step Wall: 13363.9, 0.00256821/step, 3.49562 hours remaining, 207.902344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5100000 579.6493 1802.9766 1711.9618 111.7810 -212482.4045 18330.3058 0.0000 0.0000 34541.8136 -155403.9164 299.5645 -189945.7300 -155311.1920 298.6895 -42.1989 -12.6501 561901.7971 11.1500 11.1447 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5100000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5100000 WRITING COORDINATES TO RESTART FILE AT STEP 5100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5100000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 13367.9 LDB: ============== END OF LOAD BALANCING =============== 13367.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13367.9 LDB: ============= START OF LOAD BALANCING ============== 13368.1 LDB: Largest compute 5837 load 0.020491 is 17.1% of average load 0.119594 LDB: Average compute 0.001334 is 1.1% of average load 0.119594 LDB: TIME 13368.1 LOAD: AVG 0.119594 MAX 0.16218 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.57 MB LDB: TIME 13368.1 LOAD: AVG 0.119594 MAX 0.16218 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.59 MB LDB: TIME 13368.1 LOAD: AVG 0.119594 MAX 0.16218 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.59 MB LDB: ============== END OF LOAD BALANCING =============== 13368.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13368.1 PRESSURE: 5101000 110.3 186.186 -7.62929 186.185 -162.421 19.778 -7.62961 19.7787 187.05 GPRESSURE: 5101000 171.49 163.664 49.4279 162.857 -122.152 -43.7575 -81.6371 71.6407 182.142 PRESSAVG: 5101000 9.78096 27.4431 -28.3835 27.4431 -13.7226 -8.23149 -28.3835 -8.2315 26.111 GPRESSAVG: 5101000 9.69928 28.3372 -28.4721 27.1897 -13.806 -7.95415 -28.154 -7.99087 26.0024 TIMING: 5101000 CPU: 13366.5, 0.00260612/step Wall: 13366.5, 0.00260612/step, 3.5465 hours remaining, 208.179688 MB of memory in use. ENERGY: 5101000 581.0225 1853.4898 1707.0595 98.4292 -212572.5522 18296.1659 0.0000 0.0000 34520.4595 -155515.9258 299.3793 -190036.3853 -155418.1230 298.9758 44.9765 77.1601 562840.7142 7.3898 7.2986 PRESSURE: 5102000 -266.182 125.242 122.339 125.243 -155.557 56.8606 122.338 56.8611 -46.0816 GPRESSURE: 5102000 -209.005 81.3743 144.477 132.116 -125.331 118.68 75.2695 65.9938 -37.1968 PRESSAVG: 5102000 34.2624 17.0506 -26.3491 17.0506 -34.8048 -26.5586 -26.3491 -26.5587 -7.6291 GPRESSAVG: 5102000 34.1263 17.0048 -26.0278 17.2589 -34.5806 -26.8554 -27.083 -26.5356 -7.77276 TIMING: 5102000 CPU: 13369.1, 0.00255657/step Wall: 13369.1, 0.00255657/step, 3.47836 hours remaining, 208.382812 MB of memory in use. ENERGY: 5102000 640.3810 1755.2926 1717.6781 119.9047 -212189.5443 18109.1720 0.0000 0.0000 34684.9707 -155162.1451 300.8061 -189847.1159 -155064.1583 299.1606 -155.9403 -123.8444 563132.2156 -2.7238 -2.7424 PRESSURE: 5103000 117.004 109.4 11.3796 109.401 329.89 -12.6207 11.3796 -12.619 19.9667 GPRESSURE: 5103000 193.046 172.198 16.0616 59.0766 339.011 -74.3282 -6.8013 -6.85845 36.5778 PRESSAVG: 5103000 10.4066 -12.5736 23.0831 -12.5735 7.37921 5.89499 23.0831 5.89504 6.09683 GPRESSAVG: 5103000 11.0056 -12.7195 22.846 -12.5123 6.87133 6.10132 23.579 5.73134 5.85518 TIMING: 5103000 CPU: 13371.7, 0.00257258/step Wall: 13371.7, 0.00257258/step, 3.49942 hours remaining, 208.382812 MB of memory in use. ENERGY: 5103000 599.6565 1776.2800 1733.2398 94.2980 -212505.5587 18480.1116 0.0000 0.0000 34414.9753 -155406.9973 298.4645 -189821.9726 -155322.9315 299.6381 155.6204 189.5449 561369.2935 7.9609 7.9107 PRESSURE: 5104000 66.8479 25.3231 -4.79817 25.3238 148.845 28.7593 -4.79818 28.759 134.869 GPRESSURE: 5104000 72.7195 -7.14076 -38.5739 25.9931 231.53 5.15356 84.4187 44.887 152.667 PRESSAVG: 5104000 -29.7747 28.3881 44.6991 28.3881 -20.4339 15.5633 44.6992 15.5633 48.9542 GPRESSAVG: 5104000 -30.4569 28.0929 44.7941 28.727 -20.0809 14.9858 44.6775 16.0509 49.0401 TIMING: 5104000 CPU: 13374.2, 0.00256833/step Wall: 13374.2, 0.00256833/step, 3.49292 hours remaining, 208.382812 MB of memory in use. ENERGY: 5104000 615.6108 1805.0183 1727.1095 106.6902 -212834.3642 18445.2986 0.0000 0.0000 34636.9167 -155497.7200 300.3893 -190134.6367 -155401.7140 299.4379 116.8542 152.3055 560952.2574 -0.4182 -0.4992 LDB: ============= START OF LOAD BALANCING ============== 13378.2 LDB: ============== END OF LOAD BALANCING =============== 13378.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13378.2 LDB: ============= START OF LOAD BALANCING ============== 13378.4 LDB: Largest compute 5837 load 0.020454 is 17.1% of average load 0.119711 LDB: Average compute 0.001335 is 1.1% of average load 0.119711 LDB: TIME 13378.4 LOAD: AVG 0.119711 MAX 0.162893 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.098 MB LDB: TIME 13378.4 LOAD: AVG 0.119711 MAX 0.162893 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.137 MB LDB: TIME 13378.4 LOAD: AVG 0.119711 MAX 0.162893 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.137 MB LDB: ============== END OF LOAD BALANCING =============== 13378.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13378.4 PRESSURE: 5105000 -25.8073 -75.3974 -7.686 -75.3977 85.7877 -111.086 -7.68538 -111.086 242.284 GPRESSURE: 5105000 45.0434 -50.2809 -3.26581 -91.0305 106.056 -71.8162 -13.9001 -109.152 251.884 PRESSAVG: 5105000 3.71208 -9.44366 -8.79785 -9.44367 15.264 9.53738 -8.79786 9.53739 -31.1627 GPRESSAVG: 5105000 4.09687 -8.9873 -8.4822 -9.52647 14.8132 9.88159 -8.80788 9.15569 -31.1958 TIMING: 5105000 CPU: 13376.8, 0.00258566/step Wall: 13376.8, 0.00258566/step, 3.51579 hours remaining, 208.324219 MB of memory in use. ENERGY: 5105000 601.2341 1808.5637 1734.7858 96.3250 -212416.5599 18430.1165 0.0000 0.0000 34376.7426 -155368.7923 298.1329 -189745.5349 -155274.6908 299.0783 100.7550 134.3280 560998.4685 -4.0622 -4.0952 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5105000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5105000 WRITING COORDINATES TO RESTART FILE AT STEP 5105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5106000 374.846 -215.752 -34.4673 -215.751 -180.204 0.411838 -34.4664 0.412213 -156.364 GPRESSURE: 5106000 348.638 -268.928 -13.1353 -140.961 -105.671 -54.5522 46.8924 9.71919 -102.153 PRESSAVG: 5106000 4.05523 -5.19807 12.6986 -5.19809 19.7951 -18.3572 12.6987 -18.3572 -6.28737 GPRESSAVG: 5106000 3.89045 -5.34074 12.6208 -5.28953 19.7171 -18.5469 12.5191 -18.3409 -5.98751 TIMING: 5106000 CPU: 13379.4, 0.00257505/step Wall: 13379.4, 0.00257505/step, 3.50063 hours remaining, 208.527344 MB of memory in use. ENERGY: 5106000 630.3725 1753.4405 1717.5261 91.4281 -212464.2588 18277.5646 0.0000 0.0000 34456.3262 -155537.6007 298.8231 -189993.9269 -155440.1846 298.6469 12.7595 46.9379 560880.1673 5.8543 5.8733 PRESSURE: 5107000 -226.809 121.209 39.4667 121.21 -206.688 29.6364 39.4662 29.6364 85.5752 GPRESSURE: 5107000 -217.059 194.62 21.5443 63.5975 -138.775 105.323 -11.2208 34.1549 119.246 PRESSAVG: 5107000 7.07684 -24.1214 16.9466 -24.1213 -10.7071 19.9418 16.9466 19.9418 -8.41917 GPRESSAVG: 5107000 6.89218 -24.0664 17.4518 -24.4842 -10.5107 20.333 16.6235 20.1166 -8.37124 TIMING: 5107000 CPU: 13382, 0.00257012/step Wall: 13382, 0.00257012/step, 3.49323 hours remaining, 208.527344 MB of memory in use. ENERGY: 5107000 617.7405 1805.2409 1703.5005 104.2561 -212209.5089 18126.1710 0.0000 0.0000 34618.2884 -155234.3114 300.2277 -189852.5998 -155143.1059 299.0680 -115.9739 -78.8627 563004.9601 -4.0165 -3.9966 PRESSURE: 5108000 152.079 191.033 -117.258 191.032 156.785 -139.794 -117.259 -139.794 100.324 GPRESSURE: 5108000 262.9 125.235 -89.6479 162.586 140.966 -68.4142 -94.754 -174.513 116.359 PRESSAVG: 5108000 40.0123 7.28246 7.07705 7.28245 -66.0154 6.5144 7.07703 6.5144 14.2732 GPRESSAVG: 5108000 40.0509 7.11658 7.33871 7.29744 -66.1887 6.48635 7.00043 6.22648 14.4089 TIMING: 5108000 CPU: 13384.5, 0.00257492/step Wall: 13384.5, 0.00257492/step, 3.49903 hours remaining, 208.527344 MB of memory in use. ENERGY: 5108000 598.5349 1784.7188 1715.5919 108.4578 -212996.3204 18716.0731 0.0000 0.0000 34528.6238 -155544.3200 299.4501 -190072.9439 -155451.6067 299.3019 136.3957 173.4087 561387.0320 -3.9100 -3.9096 LDB: ============= START OF LOAD BALANCING ============== 13388.5 LDB: ============== END OF LOAD BALANCING =============== 13388.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13388.5 LDB: ============= START OF LOAD BALANCING ============== 13388.7 LDB: Largest compute 5837 load 0.020553 is 17.2% of average load 0.119601 LDB: Average compute 0.001329 is 1.1% of average load 0.119601 LDB: TIME 13388.7 LOAD: AVG 0.119601 MAX 0.162308 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.121 MB LDB: TIME 13388.7 LOAD: AVG 0.119601 MAX 0.162308 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.324 MB LDB: TIME 13388.7 LOAD: AVG 0.119601 MAX 0.162308 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.324 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13388.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13388.7 PRESSURE: 5109000 -101.822 245.134 -81.9826 245.134 -288.203 274.548 -81.9833 274.548 79.8275 GPRESSURE: 5109000 -15.3778 192.172 -99.4387 206.081 -291.096 315.866 -77.1209 218.262 95.9454 PRESSAVG: 5109000 21.929 -7.50543 -4.90492 -7.50541 12.812 -27.0335 -4.90493 -27.0335 -19.6907 GPRESSAVG: 5109000 22.2928 -7.53088 -5.28498 -7.25733 12.5194 -26.7904 -4.93046 -27.2977 -19.4447 TIMING: 5109000 CPU: 13387.1, 0.00258051/step Wall: 13387.1, 0.00258051/step, 3.50591 hours remaining, 207.703125 MB of memory in use. ENERGY: 5109000 603.4010 1832.7014 1723.6014 104.8600 -212143.6573 17956.9285 0.0000 0.0000 34355.5185 -155566.6464 297.9489 -189922.1650 -155474.5385 298.5503 -103.3993 -70.1760 560265.2161 5.0168 5.1225 PRESSURE: 5110000 -50.312 -76.8951 49.4767 -76.8951 167.107 -4.12896 49.4761 -4.12813 117.472 GPRESSURE: 5110000 -2.66236 -91.4465 96.5674 -67.1936 225.323 0.666406 10.5049 -107.021 107.283 PRESSAVG: 5110000 -19.3278 -20.2654 -11.4823 -20.2654 -0.234357 16.044 -11.4823 16.044 19.0374 GPRESSAVG: 5110000 -19.4543 -20.5989 -11.3385 -20.2213 -0.0249486 16.1294 -11.3603 16.0586 18.7091 TIMING: 5110000 CPU: 13389.7, 0.00256231/step Wall: 13389.7, 0.00256231/step, 3.48047 hours remaining, 207.703125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5110000 610.0512 1784.0623 1732.6402 101.2158 -212601.8634 18362.4271 0.0000 0.0000 34491.1904 -155520.2764 299.1255 -190011.4668 -155430.9263 298.5036 78.0892 109.9811 560522.9216 -0.1749 -0.2567 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5110000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5110000 WRITING COORDINATES TO RESTART FILE AT STEP 5110000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5110000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5111000 175.709 -9.60171 86.6091 -9.60256 -0.728627 134.611 86.6107 134.611 322.969 GPRESSURE: 5111000 207.612 -29.8947 132.863 -63.1435 69.2318 120.636 14.4595 165.277 317.338 PRESSAVG: 5111000 -4.37077 24.2315 -5.95969 24.2315 48.9225 3.96055 -5.95968 3.96054 -33.0926 GPRESSAVG: 5111000 -4.39638 23.7725 -6.18564 24.2589 48.7434 3.93035 -5.81018 4.29925 -33.1317 TIMING: 5111000 CPU: 13392.7, 0.00305077/step Wall: 13392.7, 0.00305077/step, 4.14312 hours remaining, 207.703125 MB of memory in use. ENERGY: 5111000 610.6755 1815.1768 1714.1297 112.4539 -212450.0372 18508.5909 0.0000 0.0000 34532.3255 -155156.6850 299.4822 -189689.0104 -155060.7856 299.2982 165.9831 198.0604 561080.2675 3.8197 3.7385 PRESSURE: 5112000 118.905 -47.3521 212.469 -47.3519 227.82 -89.0725 212.469 -89.0734 95.9385 GPRESSURE: 5112000 166.113 -84.355 284.125 -71.0525 288.642 -5.57825 222.957 -180.492 78.4394 PRESSAVG: 5112000 13.6339 33.0116 20.6492 33.0116 -23.6202 -18.0975 20.6492 -18.0975 20.7743 GPRESSAVG: 5112000 13.8664 33.7925 21.2524 32.9767 -23.6613 -18.3812 20.5863 -18.0454 20.602 TIMING: 5112000 CPU: 13395.3, 0.00257084/step Wall: 13395.3, 0.00257084/step, 3.49063 hours remaining, 207.703125 MB of memory in use. ENERGY: 5112000 626.0106 1769.7206 1770.3937 109.6840 -212497.2221 18462.6815 0.0000 0.0000 34315.7497 -155442.9819 297.6040 -189758.7317 -155363.8095 299.5077 147.5547 177.7312 561080.8988 3.5960 3.6024 LDB: ============= START OF LOAD BALANCING ============== 13399.2 LDB: ============== END OF LOAD BALANCING =============== 13399.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13399.2 LDB: ============= START OF LOAD BALANCING ============== 13399.5 LDB: Largest compute 5837 load 0.020341 is 17.0% of average load 0.119581 LDB: Average compute 0.001331 is 1.1% of average load 0.119581 LDB: TIME 13399.5 LOAD: AVG 0.119581 MAX 0.161976 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.945 MB LDB: TIME 13399.5 LOAD: AVG 0.119581 MAX 0.161976 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.965 MB LDB: TIME 13399.5 LOAD: AVG 0.119581 MAX 0.161976 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.965 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13399.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13399.5 PRESSURE: 5113000 47.7762 53.3579 85.0122 53.3597 102.627 7.14274 85.0124 7.14179 200.487 GPRESSURE: 5113000 71.3701 -46.8412 43.8933 33.9624 164.289 -55.8849 121.66 -83.7646 210.89 PRESSAVG: 5113000 -12.3356 -14.37 -1.30259 -14.37 18.5052 -7.31903 -1.30255 -7.31899 -6.95854 GPRESSAVG: 5113000 -12.6426 -14.7965 -1.94102 -14.4315 18.4985 -6.83368 -1.2401 -7.28919 -6.896 TIMING: 5113000 CPU: 13397.9, 0.00257993/step Wall: 13397.9, 0.00257993/step, 3.50226 hours remaining, 207.980469 MB of memory in use. ENERGY: 5113000 583.0195 1788.2551 1703.2429 93.3384 -212678.2895 18473.5648 0.0000 0.0000 34388.8464 -155648.0224 298.2379 -190036.8688 -155559.9487 298.9102 116.9637 148.8498 561035.6858 -0.2630 -0.3467 PRESSURE: 5114000 -122.265 -68.1138 -39.7511 -68.1136 90.2066 -103.666 -39.7515 -103.665 -194.891 GPRESSURE: 5114000 -12.2486 -46.4531 -7.00564 -13.9744 107.66 -171.428 22.9538 -131.913 -219.013 PRESSAVG: 5114000 4.82023 -3.72158 -5.33226 -3.72154 19.9122 40.3166 -5.33224 40.3166 -21.4038 GPRESSAVG: 5114000 4.82589 -3.93768 -4.95541 -3.58863 19.783 39.8954 -5.35146 40.4265 -21.526 TIMING: 5114000 CPU: 13400.4, 0.00256214/step Wall: 13400.4, 0.00256214/step, 3.47739 hours remaining, 207.980469 MB of memory in use. ENERGY: 5114000 608.6672 1751.5319 1756.0241 95.4962 -212172.3388 18065.0999 0.0000 0.0000 34598.8587 -155296.6608 300.0592 -189895.5194 -155190.2666 298.7839 -75.6501 -41.2006 561062.8304 1.1095 1.0276 PRESSURE: 5115000 176.211 -52.8132 2.83598 -52.813 -232.313 65.4885 2.83566 65.4889 133.766 GPRESSURE: 5115000 136.339 57.0559 2.72191 -94.9808 -132.559 44.1223 -10.2491 44.6279 173.166 PRESSAVG: 5115000 31.1015 16.7843 -0.283069 16.7843 9.48817 -7.72441 -0.283068 -7.72438 -33.342 GPRESSAVG: 5115000 31.1011 17.0457 -0.127664 16.5854 9.34533 -7.1279 -0.510864 -7.97791 -33.167 TIMING: 5115000 CPU: 13403, 0.00256197/step Wall: 13403, 0.00256197/step, 3.47646 hours remaining, 207.980469 MB of memory in use. ENERGY: 5115000 585.0659 1775.6860 1734.5701 107.9154 -212499.1857 18448.4340 0.0000 0.0000 34552.7483 -155294.7659 299.6594 -189847.5142 -155187.9725 299.4398 25.8883 58.9821 561102.0571 2.4159 2.4265 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5115000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5115000 WRITING COORDINATES TO RESTART FILE AT STEP 5115000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5115000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5116000 -5.51246 53.7166 -110.679 53.7172 -273.344 -51.7993 -110.68 -51.7986 -40.5162 GPRESSURE: 5116000 47.6625 99.0509 -103.146 9.681 -228.896 -16.6974 -53.428 -43.9534 -47.9033 PRESSAVG: 5116000 60.2794 20.4532 10.2039 20.4531 -12.6367 -14.6655 10.2039 -14.6655 -26.084 GPRESSAVG: 5116000 60.6424 20.3957 9.7625 19.9642 -12.9453 -14.427 10.1882 -15.1484 -26.3748 TIMING: 5116000 CPU: 13405.6, 0.00257663/step Wall: 13405.6, 0.00257663/step, 3.49563 hours remaining, 207.980469 MB of memory in use. ENERGY: 5116000 611.1226 1833.5362 1723.7398 108.7380 -212268.3876 18047.9391 0.0000 0.0000 34545.7096 -155397.6022 299.5983 -189943.3118 -155303.8922 299.4915 -106.4574 -76.3790 562062.0881 7.1862 7.1074 LDB: ============= START OF LOAD BALANCING ============== 13409.5 LDB: ============== END OF LOAD BALANCING =============== 13409.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13409.5 LDB: ============= START OF LOAD BALANCING ============== 13409.8 LDB: Largest compute 5837 load 0.019646 is 16.4% of average load 0.119614 LDB: Average compute 0.001333 is 1.1% of average load 0.119614 LDB: TIME 13409.8 LOAD: AVG 0.119614 MAX 0.159417 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.863 MB LDB: TIME 13409.8 LOAD: AVG 0.119614 MAX 0.159417 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.941 MB LDB: TIME 13409.8 LOAD: AVG 0.119614 MAX 0.159417 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.941 MB LDB: ============== END OF LOAD BALANCING =============== 13409.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13409.8 PRESSURE: 5117000 184.965 -161.016 -84.9787 -161.016 -191.252 35.3815 -84.9786 35.3835 -139.839 GPRESSURE: 5117000 238.389 -131.646 -112.8 -203.683 -142.277 46.1426 -25.4186 56.6334 -145.109 PRESSAVG: 5117000 28.9156 -37.7866 3.44663 -37.7866 11.4533 -0.611008 3.44656 -0.611028 -43.9147 GPRESSAVG: 5117000 28.7186 -37.6277 3.17117 -37.5807 11.8069 -0.662088 3.49161 -0.204272 -43.6626 TIMING: 5117000 CPU: 13408.1, 0.00256816/step Wall: 13408.1, 0.00256816/step, 3.48342 hours remaining, 210.332031 MB of memory in use. ENERGY: 5117000 579.5928 1800.0769 1721.5734 103.8647 -212681.1755 18369.1829 0.0000 0.0000 34671.7339 -155435.1509 300.6913 -190106.8848 -155344.6058 299.4234 -48.7088 -16.3324 563634.4124 -1.1819 -1.0457 PRESSURE: 5118000 -193.567 21.9837 -30.8081 21.9836 -49.6948 29.2278 -30.807 29.2283 -50.5578 GPRESSURE: 5118000 -179.834 62.1685 -26.2432 36.6359 71.1532 -2.40879 6.00202 45.0119 -73.5793 PRESSAVG: 5118000 -32.9773 -32.1071 -14.9708 -32.1071 7.03539 6.87579 -14.9707 6.87582 26.8551 GPRESSAVG: 5118000 -33.3907 -32.2775 -14.6553 -31.9407 7.29764 6.5273 -15.1378 6.96639 27.1326 TIMING: 5118000 CPU: 13410.7, 0.00255211/step Wall: 13410.7, 0.00255211/step, 3.46095 hours remaining, 210.535156 MB of memory in use. ENERGY: 5118000 558.9112 1779.3007 1724.7095 98.6077 -212290.2502 18104.5556 0.0000 0.0000 34494.6898 -155529.4758 299.1558 -190024.1656 -155434.9571 298.8303 -97.9399 -60.7533 561859.9006 0.3044 0.3465 PRESSURE: 5119000 -137.032 -19.6559 18.1592 -19.6553 -56.9361 -45.4361 18.1589 -45.4358 10.9089 GPRESSURE: 5119000 -97.2115 -93.4481 95.1856 -74.4019 -12.3975 26.0911 63.9963 -51.1995 26.2431 PRESSAVG: 5119000 30.6656 14.3711 -17.3909 14.3711 -30.028 -1.18857 -17.3909 -1.18856 -12.2666 GPRESSAVG: 5119000 30.6461 14.2894 -17.1225 14.3057 -30.2807 -1.58939 -17.1678 -0.917662 -12.0487 TIMING: 5119000 CPU: 13413.3, 0.00256266/step Wall: 13413.3, 0.00256266/step, 3.47454 hours remaining, 210.535156 MB of memory in use. ENERGY: 5119000 586.4424 1773.6454 1706.6057 99.3905 -212081.2804 18215.1744 0.0000 0.0000 34360.4932 -155339.5288 297.9920 -189700.0220 -155248.8238 299.1728 -61.0197 -27.7887 563657.1000 -3.8764 -3.8944 PRESSURE: 5120000 -0.144948 148.548 -198.326 148.546 -121.669 -0.548674 -198.327 -0.550168 4.21937 GPRESSURE: 5120000 64.4046 87.2407 -80.9644 123.86 -128.138 90.2854 -228.766 -43.2851 49.0156 PRESSAVG: 5120000 -6.15799 -14.1496 -10.1151 -14.1496 -10.8406 -13.5676 -10.1152 -13.5676 19.9872 GPRESSAVG: 5120000 -5.84462 -13.9653 -9.77341 -13.7224 -10.8521 -13.2258 -10.4716 -13.4372 19.6138 TIMING: 5120000 CPU: 13415.8, 0.00256876/step Wall: 13415.8, 0.00256876/step, 3.48209 hours remaining, 210.535156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5120000 563.5672 1799.6936 1747.1732 102.5841 -212289.8851 18071.9285 0.0000 0.0000 34485.0701 -155519.8684 299.0724 -190004.9386 -155422.2322 299.1660 -39.1982 -4.9058 560707.2959 0.9962 0.9724 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5120000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5120000 WRITING COORDINATES TO RESTART FILE AT STEP 5120000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5120000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 13419.8 LDB: ============== END OF LOAD BALANCING =============== 13419.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13419.8 LDB: ============= START OF LOAD BALANCING ============== 13420 LDB: Largest compute 5837 load 0.020424 is 17.1% of average load 0.119609 LDB: Average compute 0.001325 is 1.1% of average load 0.119609 LDB: TIME 13420 LOAD: AVG 0.119609 MAX 0.16198 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.906 MB LDB: TIME 13420 LOAD: AVG 0.119609 MAX 0.16198 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.984 MB LDB: TIME 13420 LOAD: AVG 0.119609 MAX 0.16198 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.984 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13420 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13420 PRESSURE: 5121000 -116.04 8.72023 167.367 8.72012 0.494369 212.768 167.368 212.769 -152.591 GPRESSURE: 5121000 -74.1705 -11.7721 171.253 -21.1636 59.4879 217.268 103.508 197.296 -147.404 PRESSAVG: 5121000 -3.61882 -2.38129 13.7257 -2.38136 -14.8832 -8.40044 13.7257 -8.40042 18.4572 GPRESSAVG: 5121000 -3.55196 -2.36337 13.5026 -2.2022 -14.9415 -8.33402 14.1782 -8.52338 18.63 TIMING: 5121000 CPU: 13418.4, 0.0026009/step Wall: 13418.4, 0.0026009/step, 3.52494 hours remaining, 207.917969 MB of memory in use. ENERGY: 5121000 601.5589 1848.6066 1734.6335 98.0156 -211927.6930 18015.8517 0.0000 0.0000 34515.4419 -155113.5850 299.3358 -189629.0268 -155016.0223 299.1721 -89.3786 -54.0288 561397.2895 -0.0149 0.0455 PRESSURE: 5122000 81.418 10.2402 -12.6609 10.241 -53.5617 196.883 -12.6609 196.885 -94.6597 GPRESSURE: 5122000 122.381 58.9331 -6.62991 -43.9687 -64.6059 221.793 -30.2793 111.477 -25.2536 PRESSAVG: 5122000 10.5047 -6.26526 25.1869 -6.26522 10.1452 10.7957 25.1869 10.7958 -3.78239 GPRESSAVG: 5122000 10.3084 -6.42481 24.6325 -6.47837 10.1856 11.0466 24.98 10.8018 -3.55182 TIMING: 5122000 CPU: 13421, 0.00256258/step Wall: 13421, 0.00256258/step, 3.47229 hours remaining, 208.121094 MB of memory in use. ENERGY: 5122000 605.3684 1790.8181 1755.2077 116.1503 -212090.1435 18075.0591 0.0000 0.0000 34570.5684 -155176.9716 299.8139 -189747.5400 -155084.2063 299.7501 -22.2678 10.8404 561451.1431 5.6225 5.6474 PRESSURE: 5123000 -129.926 25.9053 -50.0039 25.9052 -154.425 -79.8937 -50.0041 -79.8933 -144.828 GPRESSURE: 5123000 -94.4338 24.3486 -34.4606 -34.718 -146.335 -71.4237 -41.1391 -102.422 -81.8215 PRESSAVG: 5123000 -16.6426 -9.17473 -7.71276 -9.1747 7.33177 2.5778 -7.71278 2.5778 18.9134 GPRESSAVG: 5123000 -16.4793 -9.05855 -7.19644 -9.38322 7.51386 2.07314 -7.78081 2.91615 18.4424 TIMING: 5123000 CPU: 13423.6, 0.00257363/step Wall: 13423.6, 0.00257363/step, 3.48656 hours remaining, 208.121094 MB of memory in use. ENERGY: 5123000 577.8775 1781.2683 1721.1941 99.6757 -212083.3519 17966.3362 0.0000 0.0000 34543.4143 -155393.5859 299.5784 -189937.0002 -155301.0956 299.7427 -143.0599 -107.5301 561588.5876 3.2009 3.1590 PRESSURE: 5124000 -162.404 -42.3014 -27.2791 -42.3011 -123.719 -48.3656 -27.2784 -48.3671 -59.9068 GPRESSURE: 5124000 -134.19 0.628096 16.7959 -1.04212 -61.7485 -69.1559 -83.8733 0.438058 -40.6995 PRESSAVG: 5124000 -5.10534 29.5969 5.28332 29.5969 -9.61407 0.594835 5.28331 0.594808 17.9018 GPRESSAVG: 5124000 -5.2037 30.246 5.17673 29.4361 -9.52293 0.586048 4.87626 0.481637 18.2342 TIMING: 5124000 CPU: 13426.2, 0.00258275/step Wall: 13426.2, 0.00258275/step, 3.49819 hours remaining, 208.121094 MB of memory in use. ENERGY: 5124000 592.8554 1824.6546 1691.7490 81.0791 -212128.7468 18233.9669 0.0000 0.0000 34509.8101 -155194.6317 299.2870 -189704.4418 -155096.6301 299.1549 -115.3433 -78.8794 563884.5859 1.0608 1.1692 LDB: ============= START OF LOAD BALANCING ============== 13430.1 LDB: ============== END OF LOAD BALANCING =============== 13430.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13430.1 LDB: ============= START OF LOAD BALANCING ============== 13430.3 LDB: Largest compute 5837 load 0.021548 is 18.0% of average load 0.119658 LDB: Average compute 0.001337 is 1.1% of average load 0.119658 LDB: TIME 13430.3 LOAD: AVG 0.119658 MAX 0.163098 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.297 MB LDB: TIME 13430.3 LOAD: AVG 0.119658 MAX 0.163098 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.375 MB LDB: TIME 13430.3 LOAD: AVG 0.119658 MAX 0.163098 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.375 MB LDB: ============== END OF LOAD BALANCING =============== 13430.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13430.4 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5125000 WRITING COORDINATES TO RESTART FILE AT STEP 5125000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5125000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5125000 -2.64329 -24.2482 61.9311 -24.2488 -1.28535 -9.19661 61.9307 -9.19765 -42.3068 GPRESSURE: 5125000 109.314 56.481 58.5736 -61.7757 42.1414 -22.4605 79.1176 21.8721 -96.8386 PRESSAVG: 5125000 -6.8433 14.7272 60.1928 14.7272 -14.4277 -43.769 60.1928 -43.769 29.2642 GPRESSAVG: 5125000 -6.74699 14.3866 59.9493 15.0999 -14.2787 -43.8633 60.6605 -43.4477 29.207 TIMING: 5125000 CPU: 13429.9, 0.00379759/step Wall: 13429.9, 0.00379759/step, 5.14256 hours remaining, 207.679688 MB of memory in use. ENERGY: 5125000 607.8138 1794.0902 1712.2349 94.3090 -212177.7771 18139.9788 0.0000 0.0000 34733.8542 -155095.4961 301.2300 -189829.3503 -154999.9083 299.8535 -15.4118 18.2056 560860.6594 2.6644 2.7271 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5125000 PRESSURE: 5126000 -272.51 -136.237 -38.2618 -136.237 248.065 177.463 -38.2619 177.462 82.6898 GPRESSURE: 5126000 -233.697 -130.84 -144.373 -75.6085 314.726 201.319 -4.76455 144.347 79.1633 PRESSAVG: 5126000 36.3979 3.83331 -8.05047 3.83336 -46.3477 14.1251 -8.05051 14.1251 30.1031 GPRESSAVG: 5126000 36.3597 3.86812 -7.99904 3.45392 -46.3678 14.2457 -7.84206 13.4934 30.3494 TIMING: 5126000 CPU: 13432.5, 0.00257599/step Wall: 13432.5, 0.00257599/step, 3.48761 hours remaining, 207.882812 MB of memory in use. ENERGY: 5126000 619.3604 1801.2497 1732.1719 107.1496 -212346.3151 18357.3578 0.0000 0.0000 34717.1884 -155011.8373 301.0855 -189729.0257 -154914.9442 299.6664 19.4150 53.3976 562776.4710 6.7178 6.7805 PRESSURE: 5127000 -102.523 -32.3586 105.605 -32.3586 -154.707 -26.7285 105.605 -26.7281 -258.06 GPRESSURE: 5127000 -95.2409 39.0878 153.868 -143.521 -121.244 -99.8271 117.897 -11.6668 -186.378 PRESSAVG: 5127000 -13.6035 -4.00913 19.4386 -4.00912 -20.1461 18.9472 19.4386 18.9472 27.0655 GPRESSAVG: 5127000 -13.5956 -3.90562 19.7559 -3.59608 -20.3031 18.8909 19.0424 19.069 27.0161 TIMING: 5127000 CPU: 13435.1, 0.00257716/step Wall: 13435.1, 0.00257716/step, 3.48848 hours remaining, 207.882812 MB of memory in use. ENERGY: 5127000 643.5484 1751.7170 1721.7772 103.5849 -212275.5891 18225.4740 0.0000 0.0000 34512.7916 -155316.6961 299.3128 -189829.4877 -155223.3219 299.7753 -171.7634 -134.2878 563429.8558 -2.2280 -2.2942 PRESSURE: 5128000 222.98 67.6956 -23.1588 67.6966 -63.8912 -155.393 -23.159 -155.394 149.688 GPRESSURE: 5128000 254.197 74.3188 -83.6836 100.821 -22.0954 -200.231 -14.8374 -87.0995 191.532 PRESSAVG: 5128000 31.642 4.71553 45.8348 4.71552 4.58735 12.9568 45.8348 12.9568 -28.4129 GPRESSAVG: 5128000 31.7025 4.95678 45.6419 4.82125 4.46915 12.8266 46.1601 12.8989 -28.4857 TIMING: 5128000 CPU: 13437.7, 0.0025697/step Wall: 13437.7, 0.0025697/step, 3.47766 hours remaining, 207.882812 MB of memory in use. ENERGY: 5128000 622.8066 1769.1687 1745.6163 102.4084 -212417.7387 18459.5370 0.0000 0.0000 34536.2477 -155181.9539 299.5162 -189718.2016 -155089.9589 299.3032 102.9256 141.2112 560538.7203 2.6055 2.5620 LDB: ============= START OF LOAD BALANCING ============== 13441.6 LDB: ============== END OF LOAD BALANCING =============== 13441.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13441.6 LDB: ============= START OF LOAD BALANCING ============== 13441.9 LDB: Largest compute 5837 load 0.022088 is 18.5% of average load 0.119638 LDB: Average compute 0.001331 is 1.1% of average load 0.119638 LDB: TIME 13441.9 LOAD: AVG 0.119638 MAX 0.161104 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.586 MB LDB: TIME 13441.9 LOAD: AVG 0.119638 MAX 0.161104 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.789 MB LDB: TIME 13441.9 LOAD: AVG 0.119638 MAX 0.161104 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.789 MB LDB: ============== END OF LOAD BALANCING =============== 13441.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13441.9 PRESSURE: 5129000 -49.2761 37.8798 -211.474 37.8797 -211.461 -44.937 -211.475 -44.9385 -324.53 GPRESSURE: 5129000 -61.4805 35.926 -144.373 32.3876 -138.82 14.0777 -184.13 -48.1295 -295.116 PRESSAVG: 5129000 25.6823 -3.26338 -11.7787 -3.26339 -9.44659 -8.72347 -11.7787 -8.7234 -11.4433 GPRESSAVG: 5129000 25.5582 -3.6953 -11.6345 -3.09004 -9.51304 -8.9398 -11.5961 -8.76871 -11.5791 TIMING: 5129000 CPU: 13440.3, 0.00258102/step Wall: 13440.3, 0.00258102/step, 3.49226 hours remaining, 208.066406 MB of memory in use. ENERGY: 5129000 599.4873 1787.0101 1719.2814 95.5285 -211695.0134 17758.7819 0.0000 0.0000 34421.7813 -155313.1429 298.5235 -189734.9242 -155222.8825 299.3587 -195.0892 -165.1388 561763.4659 1.5975 1.4887 PRESSURE: 5130000 -76.5606 69.0848 -101.114 69.0843 -47.9432 -14.8224 -101.115 -14.8235 -229.409 GPRESSURE: 5130000 -43.3049 -94.1465 -65.6925 114.725 -23.4748 11.2776 -8.69976 -42.7648 -176.38 PRESSAVG: 5130000 -4.43968 3.39976 14.3032 3.39975 1.4492 22.8034 14.3032 22.8034 -11.581 GPRESSAVG: 5130000 -4.6187 2.90017 14.1403 3.82003 1.62323 23.0432 14.2101 23.1733 -11.6919 TIMING: 5130000 CPU: 13442.8, 0.00256542/step Wall: 13442.8, 0.00256542/step, 3.47044 hours remaining, 208.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5130000 607.5614 1806.7049 1718.1947 102.4303 -212300.0627 18028.0407 0.0000 0.0000 34354.9099 -155682.2207 297.9436 -190037.1306 -155586.9198 298.5211 -117.9708 -81.0533 560118.1018 -4.8572 -4.8958 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5130000 WRITING VELOCITIES TO RESTART FILE AT STEP 5130000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5130000 WRITING COORDINATES TO RESTART FILE AT STEP 5130000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5131000 80.8413 72.0066 93.4406 72.0057 -159.958 -30.0002 93.4407 -30.0001 -84.9716 GPRESSURE: 5131000 83.9741 110.284 100.627 -4.09983 -78.8254 -55.1318 76.2843 48.1042 -64.9648 PRESSAVG: 5131000 1.11852 28.4998 -3.36488 28.4998 -8.9265 -16.9597 -3.36488 -16.9597 20.1055 GPRESSAVG: 5131000 0.862817 28.9674 -3.54081 28.0166 -8.62577 -17.3665 -3.30234 -16.4725 19.9737 TIMING: 5131000 CPU: 13445.4, 0.00258646/step Wall: 13445.4, 0.00258646/step, 3.49819 hours remaining, 208.269531 MB of memory in use. ENERGY: 5131000 601.5968 1777.6651 1730.7532 102.2701 -212444.0048 18145.4595 0.0000 0.0000 34339.4497 -155746.8105 297.8095 -190086.2602 -155650.5379 298.3764 -54.6961 -19.9387 559669.7812 4.0992 4.0702 PRESSURE: 5132000 97.7933 -16.4965 -210.517 -16.4953 -58.8117 -18.6962 -210.516 -18.6947 61.1898 GPRESSURE: 5132000 108.783 50.7915 -125.264 -46.9932 -21.6729 -22.669 -210.572 -53.7644 116.601 PRESSAVG: 5132000 -21.0845 5.3127 -4.09733 5.31274 9.74244 10.1908 -4.09733 10.1907 2.33166 GPRESSAVG: 5132000 -20.9104 5.51103 -3.52752 5.18605 9.61483 10.6924 -4.36699 10.4508 2.61454 TIMING: 5132000 CPU: 13448, 0.00256031/step Wall: 13448, 0.00256031/step, 3.46211 hours remaining, 208.269531 MB of memory in use. ENERGY: 5132000 590.5765 1810.1873 1709.3749 98.2621 -212790.1062 18491.3504 0.0000 0.0000 34339.5561 -155750.7989 297.8104 -190090.3550 -155662.5866 298.1447 33.3904 67.9036 561254.9188 -3.0035 -2.8937 LDB: ============= START OF LOAD BALANCING ============== 13451.9 LDB: ============== END OF LOAD BALANCING =============== 13451.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13451.9 LDB: ============= START OF LOAD BALANCING ============== 13452.2 LDB: Largest compute 5837 load 0.021339 is 17.8% of average load 0.119670 LDB: Average compute 0.001328 is 1.1% of average load 0.119670 LDB: TIME 13452.2 LOAD: AVG 0.11967 MAX 0.161821 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.324 MB LDB: TIME 13452.2 LOAD: AVG 0.11967 MAX 0.161821 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.527 MB LDB: TIME 13452.2 LOAD: AVG 0.11967 MAX 0.161821 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.527 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13452.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13452.2 PRESSURE: 5133000 -46.5948 15.5708 55.0948 15.5706 -156.106 12.7543 55.0946 12.7541 61.8397 GPRESSURE: 5133000 -16.1212 24.5789 108.225 -32.6605 -101.637 -21.844 91.8229 -32.2691 74.4325 PRESSAVG: 5133000 7.21891 3.24517 19.9509 3.24518 7.5499 8.71324 19.9509 8.71326 -18.5813 GPRESSAVG: 5133000 7.12786 3.08896 19.6199 3.02365 7.56502 9.06101 19.9847 7.98457 -18.6122 TIMING: 5133000 CPU: 13450.6, 0.00258741/step Wall: 13450.6, 0.00258741/step, 3.49803 hours remaining, 208.382812 MB of memory in use. ENERGY: 5133000 587.4329 1864.5393 1718.6359 100.4183 -212415.4490 18160.9193 0.0000 0.0000 34389.7891 -155593.7141 298.2461 -189983.5032 -155500.6908 298.4831 -46.9537 -14.4420 561616.9336 -1.2708 -1.3064 PRESSURE: 5134000 -130.188 -42.8376 -144.584 -42.8374 276.335 -2.89322 -144.583 -2.89333 -140.633 GPRESSURE: 5134000 -21.025 112.026 -83.4012 -98.7888 231.965 -89.9975 -149.883 -71.9536 -117.116 PRESSAVG: 5134000 -31.1641 16.5933 29.8827 16.5933 16.1629 -0.341212 29.8826 -0.341226 8.49221 GPRESSAVG: 5134000 -30.887 16.2236 30.2803 16.5668 15.9464 -0.601937 29.7522 -0.595478 8.32031 TIMING: 5134000 CPU: 13453.1, 0.00256817/step Wall: 13453.1, 0.00256817/step, 3.47132 hours remaining, 208.402344 MB of memory in use. ENERGY: 5134000 667.0915 1771.1190 1745.8299 104.9434 -212140.0192 18276.1472 0.0000 0.0000 34383.3400 -155191.5481 298.1902 -189574.8881 -155105.2358 299.1547 1.8382 31.2747 562615.8987 -2.1697 -2.2068 PRESSURE: 5135000 -43.3128 -60.881 74.9679 -60.8805 -114.238 -235.768 74.9679 -235.769 -115.706 GPRESSURE: 5135000 -3.46961 -8.51248 46.3242 -73.5168 -87.523 -242.927 29.7984 -177.63 -74.458 PRESSAVG: 5135000 -15.7006 6.56604 -2.68419 6.56603 -3.39802 3.39603 -2.68423 3.39604 19.0003 GPRESSAVG: 5135000 -15.8779 6.97068 -2.83196 6.58704 -3.36976 3.304 -2.92845 3.74183 19.062 TIMING: 5135000 CPU: 13455.7, 0.00256613/step Wall: 13455.7, 0.00256613/step, 3.46784 hours remaining, 208.402344 MB of memory in use. ENERGY: 5135000 583.1446 1779.1524 1709.5905 108.5287 -212508.1769 18303.1623 0.0000 0.0000 34405.4885 -155619.1099 298.3822 -190024.5984 -155526.6043 298.9447 -91.0856 -55.1502 561812.2632 -0.0327 -0.0619 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5135000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5135000 WRITING COORDINATES TO RESTART FILE AT STEP 5135000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5135000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5136000 -251.539 62.3101 -186.771 62.311 -319.303 137.452 -186.77 137.452 73.4548 GPRESSURE: 5136000 -196.455 100.349 -214.229 37.4619 -298.406 139.3 -222.021 77.6877 99.1852 PRESSAVG: 5136000 -17.7922 -13.6324 -33.6737 -13.6325 25.8922 23.8859 -33.6738 23.8858 -6.77169 GPRESSAVG: 5136000 -17.72 -13.7152 -33.6677 -13.4282 25.9417 23.741 -33.9097 23.939 -6.68955 TIMING: 5136000 CPU: 13458.3, 0.00258265/step Wall: 13458.3, 0.00258265/step, 3.48944 hours remaining, 208.527344 MB of memory in use. ENERGY: 5136000 636.6099 1824.2817 1722.2647 95.9768 -212376.8764 17932.7733 0.0000 0.0000 34497.7099 -155667.2601 299.1820 -190164.9700 -155575.6226 298.1457 -165.7957 -131.8920 560469.5967 0.4428 0.5107 LDB: ============= START OF LOAD BALANCING ============== 13462.2 LDB: ============== END OF LOAD BALANCING =============== 13462.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13462.2 LDB: ============= START OF LOAD BALANCING ============== 13462.5 LDB: Largest compute 5837 load 0.020585 is 17.2% of average load 0.119697 LDB: Average compute 0.001331 is 1.1% of average load 0.119697 LDB: TIME 13462.5 LOAD: AVG 0.119697 MAX 0.162478 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.383 MB LDB: TIME 13462.5 LOAD: AVG 0.119697 MAX 0.162478 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.457 MB LDB: TIME 13462.5 LOAD: AVG 0.119697 MAX 0.162478 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.457 MB LDB: ============== END OF LOAD BALANCING =============== 13462.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13462.5 PRESSURE: 5137000 -157.146 -68.6693 -9.6893 -68.6689 -282.567 -5.54767 -9.68992 -5.54595 -159.281 GPRESSURE: 5137000 -150.778 41.8774 0.602864 -32.3502 -213.398 41.024 76.3375 -71.2365 -144.719 PRESSAVG: 5137000 -9.17423 7.23131 -22.2417 7.23127 5.39644 4.28075 -22.2418 4.28074 17.8339 GPRESSAVG: 5137000 -9.0552 7.14572 -22.291 7.20148 5.48706 4.1896 -21.972 4.3459 17.6597 TIMING: 5137000 CPU: 13460.8, 0.00257575/step Wall: 13460.8, 0.00257575/step, 3.47941 hours remaining, 208.015625 MB of memory in use. ENERGY: 5137000 628.4463 1816.5192 1745.6760 102.8006 -212608.3201 18311.1670 0.0000 0.0000 34417.4492 -155586.2617 298.4860 -190003.7109 -155494.6637 299.0042 -199.6646 -169.6318 563695.0592 4.6854 4.6972 PRESSURE: 5138000 185.815 55.0103 63.6659 55.0117 -0.344565 -38.0208 63.6657 -38.0223 33.5317 GPRESSURE: 5138000 245.865 139.215 28.7038 3.21153 3.90601 -72.1879 72.345 -53.1747 73.8194 PRESSAVG: 5138000 6.73594 44.147 -18.7927 44.147 31.7459 15.0541 -18.7927 15.0541 -9.78662 GPRESSAVG: 5138000 6.97333 44.0149 -18.359 44.4032 31.5336 15.6124 -18.8335 14.7321 -9.77949 TIMING: 5138000 CPU: 13463.4, 0.00256535/step Wall: 13463.4, 0.00256535/step, 3.46465 hours remaining, 208.105469 MB of memory in use. ENERGY: 5138000 605.7407 1776.3128 1725.7987 95.8554 -212634.2900 18338.4526 0.0000 0.0000 34607.7842 -155484.3456 300.1367 -190092.1297 -155384.5259 298.8734 73.0007 107.8635 560015.8720 9.5651 9.5758 PRESSURE: 5139000 127.39 -169.759 -57.7533 -169.758 42.9472 136.187 -57.7547 136.186 -32.4541 GPRESSURE: 5139000 161.248 -263.292 13.6996 -105.2 54.2993 84.1916 -52.7642 170.478 9.77366 PRESSAVG: 5139000 28.2693 -19.8671 -33.1863 -19.8671 8.07878 -30.3228 -33.1862 -30.3229 -35.2881 GPRESSAVG: 5139000 28.0792 -19.7894 -33.7131 -20.1042 8.30629 -30.6632 -32.5076 -29.9958 -35.2653 TIMING: 5139000 CPU: 13466, 0.00256382/step Wall: 13466, 0.00256382/step, 3.46186 hours remaining, 208.105469 MB of memory in use. ENERGY: 5139000 598.4065 1717.6405 1727.6828 113.9460 -212461.8124 18329.1701 0.0000 0.0000 34454.2997 -155520.6668 298.8056 -189974.9664 -155433.2339 298.5260 45.9609 75.1070 559765.8408 0.3533 0.3734 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5140000 WRITING COORDINATES TO RESTART FILE AT STEP 5140000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5140000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5140000 95.9983 -116.923 73.2824 -116.924 230.985 -95.2756 73.2811 -95.275 54.4405 GPRESSURE: 5140000 83.3015 -62.973 72.5285 -63.7983 289.259 -58.7909 145.494 -1.19912 93.4137 PRESSAVG: 5140000 -5.01806 2.98577 -24.0884 2.98578 10.0142 5.26276 -24.0884 5.26274 -5.74184 GPRESSAVG: 5140000 -4.70331 2.99116 -24.1376 3.37319 9.96839 5.53567 -24.5333 5.37202 -5.80499 TIMING: 5140000 CPU: 13468.6, 0.00265841/step Wall: 13468.6, 0.00265841/step, 3.58885 hours remaining, 208.105469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5140000 572.4392 1771.3733 1745.6395 117.4865 -212546.1933 18357.1130 0.0000 0.0000 34264.9603 -155717.1816 297.1635 -189982.1419 -155630.5380 298.9281 127.1411 155.3248 560263.8417 -0.2486 -0.1800 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5140000 LDB: ============= START OF LOAD BALANCING ============== 13472.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 13472.6 LDB: =============== DONE WITH MIGRATION ================ 13472.6 LDB: ============= START OF LOAD BALANCING ============== 13472.8 LDB: Largest compute 5837 load 0.021587 is 18.1% of average load 0.119535 LDB: Average compute 0.001332 is 1.1% of average load 0.119535 LDB: TIME 13472.8 LOAD: AVG 0.119535 MAX 0.165401 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.582 MB LDB: TIME 13472.8 LOAD: AVG 0.119535 MAX 0.165401 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.605 MB LDB: TIME 13472.8 LOAD: AVG 0.119535 MAX 0.165401 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.605 MB LDB: ============== END OF LOAD BALANCING =============== 13472.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13472.8 PRESSURE: 5141000 -202.303 -95.4404 34.6724 -95.4408 -438.117 -36.3713 34.6739 -36.3709 -360.254 GPRESSURE: 5141000 -182.5 -88.8496 118.007 -49.0847 -443.028 -62.7623 -28.3184 -115.371 -272.738 PRESSAVG: 5141000 4.07803 -15.8966 22.2607 -15.8966 14.3306 -19.5271 22.2607 -19.5271 -6.05301 GPRESSAVG: 5141000 3.90501 -15.9362 22.6786 -16.1712 14.4348 -20.028 22.178 -19.0907 -5.73558 TIMING: 5141000 CPU: 13471.2, 0.00259589/step Wall: 13471.2, 0.00259589/step, 3.50373 hours remaining, 208.617188 MB of memory in use. ENERGY: 5141000 637.8728 1788.0365 1738.0732 103.4676 -212088.8026 17732.5676 0.0000 0.0000 34279.9416 -155808.8433 297.2934 -190088.7849 -155716.3444 297.4588 -333.5579 -299.4220 561771.1007 4.1186 4.2014 PRESSURE: 5142000 -118.205 -35.9767 31.6457 -35.9777 53.8072 4.57005 31.6449 4.5706 -118.646 GPRESSURE: 5142000 -124.133 -9.64845 -8.62491 -63.7272 125.504 35.9081 41.679 14.1342 -73.5986 PRESSAVG: 5142000 10.7385 10.3622 -11.1463 10.3622 2.39545 -11.0564 -11.1463 -11.0565 -9.36038 GPRESSAVG: 5142000 10.8819 10.2639 -11.654 10.6012 2.50075 -11.2914 -11.0201 -10.9482 -9.47876 TIMING: 5142000 CPU: 13473.8, 0.00256502/step Wall: 13473.8, 0.00256502/step, 3.46136 hours remaining, 208.890625 MB of memory in use. ENERGY: 5142000 628.7065 1703.0229 1719.7688 110.1954 -212428.4827 18184.1112 0.0000 0.0000 34318.3794 -155764.2986 297.6268 -190082.6780 -155675.3678 297.6352 -61.0144 -24.0759 560417.7063 1.2579 1.3013 PRESSURE: 5143000 121.63 128.267 -4.05706 128.269 -23.689 5.05982 -4.05846 5.05958 23.0179 GPRESSURE: 5143000 111.41 181.008 -6.36438 114.959 11.5374 27.7328 8.78136 88.3851 92.4659 PRESSAVG: 5143000 -36.207 7.92635 -11.4491 7.92633 -5.8799 6.68189 -11.4491 6.6819 39.9997 GPRESSAVG: 5143000 -36.3167 8.10839 -11.1998 7.92579 -5.70979 7.05929 -11.5278 6.36362 39.7266 TIMING: 5143000 CPU: 13476.4, 0.00256047/step Wall: 13476.4, 0.00256047/step, 3.45451 hours remaining, 208.890625 MB of memory in use. ENERGY: 5143000 593.8508 1828.7211 1727.4154 103.9228 -212408.7798 18295.3459 0.0000 0.0000 34649.8710 -155209.6529 300.5017 -189859.5239 -155107.0774 298.9755 40.3198 71.8043 561828.2409 -0.6957 -0.7666 PRESSURE: 5144000 -118.618 57.0685 8.72501 57.0669 -84.2715 5.45596 8.72442 5.45621 287.367 GPRESSURE: 5144000 -61.8145 119.933 -12.5975 -30.6294 -44.4234 -20.2571 -3.83162 -53.489 296.023 PRESSAVG: 5144000 -24.5736 18.3592 17.1978 18.3592 -10.27 -42.9891 17.1978 -42.9891 44.6284 GPRESSAVG: 5144000 -24.3962 18.6635 17.1889 18.3499 -10.5749 -42.7301 16.9928 -43.128 44.6869 TIMING: 5144000 CPU: 13478.9, 0.00256544/step Wall: 13478.9, 0.00256544/step, 3.46049 hours remaining, 208.890625 MB of memory in use. ENERGY: 5144000 590.4123 1839.5663 1727.1230 93.0788 -212437.8604 18353.5500 0.0000 0.0000 34460.8324 -155373.2976 298.8622 -189834.1299 -155280.0636 299.2233 28.1591 63.2617 561963.8100 3.2616 3.2386 LDB: ============= START OF LOAD BALANCING ============== 13482.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 13482.8 LDB: =============== DONE WITH MIGRATION ================ 13482.9 LDB: ============= START OF LOAD BALANCING ============== 13483.1 LDB: Largest compute 5837 load 0.023354 is 19.5% of average load 0.119654 LDB: Average compute 0.001331 is 1.1% of average load 0.119654 LDB: TIME 13483.1 LOAD: AVG 0.119654 MAX 0.16616 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.066 MB LDB: TIME 13483.1 LOAD: AVG 0.119654 MAX 0.16616 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.27 MB LDB: TIME 13483.1 LOAD: AVG 0.119654 MAX 0.16616 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.27 MB LDB: ============== END OF LOAD BALANCING =============== 13483.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13483.1 PRESSURE: 5145000 -130.912 3.88864 37.6209 3.8895 269.139 30.0557 37.6206 30.0558 225.22 GPRESSURE: 5145000 -60.1469 40.8999 -6.44401 -25.0693 258.512 -18.5113 -7.64321 -4.39519 266.407 PRESSAVG: 5145000 12.1878 -11.7134 28.1713 -11.7134 -26.0043 17.573 28.1713 17.573 29.9807 GPRESSAVG: 5145000 11.89 -11.9049 28.1288 -11.7276 -25.7865 17.0217 28.2122 17.832 29.945 TIMING: 5145000 CPU: 13481.5, 0.00258667/step Wall: 13481.5, 0.00258667/step, 3.48841 hours remaining, 207.285156 MB of memory in use. ENERGY: 5145000 614.8782 1725.4795 1725.9139 98.8774 -212638.1795 18505.0152 0.0000 0.0000 34589.5480 -155378.4673 299.9785 -189968.0153 -155290.4011 298.8506 121.1492 154.9242 561876.0495 5.3881 5.3495 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5145000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5145000 WRITING COORDINATES TO RESTART FILE AT STEP 5145000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5145000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5146000 21.8165 -105.072 56.5964 -105.072 340.014 -179.757 56.5962 -179.756 211.922 GPRESSURE: 5146000 20.9433 -203.41 86.5252 -75.2187 343.361 -149.768 54.3694 -201.748 302.748 PRESSAVG: 5146000 -18.0557 -26.7438 4.05171 -26.7438 38.5107 -5.12235 4.05171 -5.12233 0.704737 GPRESSAVG: 5146000 -17.8082 -26.8619 3.97538 -26.693 38.2709 -4.73826 3.98768 -5.7665 0.674106 TIMING: 5146000 CPU: 13484.1, 0.00258804/step Wall: 13484.1, 0.00258804/step, 3.48954 hours remaining, 207.285156 MB of memory in use. ENERGY: 5146000 588.7184 1786.1291 1716.3127 127.0031 -212779.8858 18434.4549 0.0000 0.0000 34666.8335 -155460.4341 300.6488 -190127.2676 -155371.3848 299.0105 191.2506 222.3509 559991.3364 7.0532 7.0456 PRESSURE: 5147000 10.2517 -125.798 40.0055 -125.799 13.2545 -90.0178 40.0056 -90.0166 88.017 GPRESSURE: 5147000 49.0865 -129.501 -30.1512 -159.641 -2.96723 -97.3163 7.5224 -118.058 144.912 PRESSAVG: 5147000 -2.74151 6.28872 14.1501 6.28874 13.3635 -43.3078 14.1501 -43.3077 0.785206 GPRESSAVG: 5147000 -3.00344 6.26609 14.4404 6.29515 13.6433 -43.142 14.2797 -43.4731 0.561144 TIMING: 5147000 CPU: 13486.7, 0.00256969/step Wall: 13486.7, 0.00256969/step, 3.46408 hours remaining, 207.285156 MB of memory in use. ENERGY: 5147000 619.1915 1833.7292 1721.1467 101.2871 -212546.4534 18433.8577 0.0000 0.0000 34553.9981 -155283.2430 299.6702 -189837.2411 -155188.6751 298.9344 37.1744 63.6771 561473.7740 3.8024 3.7337 PRESSURE: 5148000 -368.631 32.105 139.85 32.1058 -571.182 101.586 139.85 101.583 -3.12755 GPRESSURE: 5148000 -305.526 93.1837 76.8914 -1.96787 -505.162 146.475 226.904 64.8751 -29.6832 PRESSAVG: 5148000 22.2336 -15.5309 15.9251 -15.5309 -59.213 4.92275 15.9251 4.92274 24.9464 GPRESSAVG: 5148000 22.4584 -15.3109 15.7767 -15.3419 -59.1728 5.17602 16.1978 5.12861 24.8034 TIMING: 5148000 CPU: 13489.2, 0.00258005/step Wall: 13489.2, 0.00258005/step, 3.47733 hours remaining, 207.285156 MB of memory in use. ENERGY: 5148000 619.9005 1861.7622 1712.9974 103.7762 -211891.5118 17837.5084 0.0000 0.0000 34497.8971 -155257.6700 299.1837 -189755.5671 -155164.3240 299.7543 -314.3133 -280.1237 562639.7237 -4.0110 -3.9703 LDB: ============= START OF LOAD BALANCING ============== 13493.2 LDB: ============== END OF LOAD BALANCING =============== 13493.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13493.2 LDB: ============= START OF LOAD BALANCING ============== 13493.4 LDB: Largest compute 5837 load 0.022001 is 18.4% of average load 0.119680 LDB: Average compute 0.001338 is 1.1% of average load 0.119680 LDB: TIME 13493.4 LOAD: AVG 0.11968 MAX 0.166495 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.969 MB LDB: TIME 13493.4 LOAD: AVG 0.11968 MAX 0.166495 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.039 MB LDB: TIME 13493.4 LOAD: AVG 0.11968 MAX 0.166495 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.039 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13493.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13493.4 PRESSURE: 5149000 -12.2022 46.9384 63.1906 46.9388 -259.32 -102.744 63.1901 -102.744 -267.972 GPRESSURE: 5149000 6.91831 65.2859 70.6216 94.0985 -227.45 -100.426 70.1025 -74.8467 -220.025 PRESSAVG: 5149000 -7.02845 1.99756 -33.9795 1.99757 -4.45492 -20.0992 -33.9795 -20.0993 20.419 GPRESSAVG: 5149000 -7.07931 1.96167 -33.9825 1.79667 -4.40405 -20.5435 -33.8333 -20.324 20.4989 TIMING: 5149000 CPU: 13491.8, 0.00258126/step Wall: 13491.8, 0.00258126/step, 3.47825 hours remaining, 208.839844 MB of memory in use. ENERGY: 5149000 593.1471 1847.1691 1724.6837 112.5572 -211706.6882 17935.8478 0.0000 0.0000 34479.5024 -155013.7809 299.0241 -189493.2833 -154922.1104 299.7935 -179.8313 -146.8522 562850.4245 2.9786 3.0052 PRESSURE: 5150000 195.516 208.014 -161.596 208.015 -142.562 -43.5133 -161.596 -43.5127 -53.8293 GPRESSURE: 5150000 216.508 214.211 -142.226 132.692 -148.06 -64.3704 -139.979 -32.708 26.5447 PRESSAVG: 5150000 7.35752 -8.29559 -15.1014 -8.29557 -13.1459 7.69563 -15.1013 7.69561 5.98412 GPRESSAVG: 5150000 7.62483 -8.18152 -15.3577 -8.12747 -13.3498 8.07286 -15.0505 7.80733 5.84381 TIMING: 5150000 CPU: 13494.4, 0.00256676/step Wall: 13494.4, 0.00256676/step, 3.458 hours remaining, 208.929688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5150000 587.0084 1772.3959 1726.6477 105.8378 -211943.5371 18162.9857 0.0000 0.0000 34656.8827 -154931.7789 300.5625 -189588.6616 -154842.7182 300.1216 -0.2920 31.6640 561943.0037 0.0652 0.0396 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5150000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5150000 WRITING COORDINATES TO RESTART FILE AT STEP 5150000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5150000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5151000 -224.002 54.3636 -11.4288 54.3655 -61.1742 81.2719 -11.4292 81.2727 45.7763 GPRESSURE: 5151000 -136.343 -24.3359 -51.0223 97.796 -38.1456 78.3461 -12.8168 130.898 32.6285 PRESSAVG: 5151000 5.91546 19.1134 0.696598 19.1133 -4.53537 -38.9484 0.696602 -38.9484 10.2749 GPRESSAVG: 5151000 5.69431 18.9697 0.843158 19.0465 -4.33846 -38.9931 -0.00580858 -39.2706 10.1539 TIMING: 5151000 CPU: 13497, 0.00258886/step Wall: 13497, 0.00258886/step, 3.48704 hours remaining, 208.929688 MB of memory in use. ENERGY: 5151000 599.4926 1758.6187 1727.1702 96.7011 -212478.9447 18268.5215 0.0000 0.0000 34526.2211 -155502.2194 299.4293 -190028.4405 -155409.6966 299.3801 -79.8001 -47.2866 561505.0266 3.8850 3.8366 PRESSURE: 5152000 -176.218 -161.401 103.168 -161.4 148.694 170.972 103.168 170.973 121.283 GPRESSURE: 5152000 -141.238 -113.68 53.9299 -190.718 200.628 149.307 144.065 145.47 120.396 PRESSAVG: 5152000 -5.45743 -11.4085 -15.6754 -11.4085 16.3676 6.58897 -15.6754 6.58897 -8.53374 GPRESSAVG: 5152000 -5.75288 -11.9252 -15.5579 -10.9264 16.3615 6.83257 -15.3113 6.45981 -8.11126 TIMING: 5152000 CPU: 13499.6, 0.00256955/step Wall: 13499.6, 0.00256955/step, 3.46033 hours remaining, 208.929688 MB of memory in use. ENERGY: 5152000 611.3914 1753.7570 1739.6555 105.2821 -212496.1261 18191.4207 0.0000 0.0000 34297.1267 -155797.4927 297.4425 -190094.6194 -155704.2556 298.2402 31.2529 59.9290 561209.3940 0.7921 0.8325 LDB: ============= START OF LOAD BALANCING ============== 13503.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 13503.5 LDB: =============== DONE WITH MIGRATION ================ 13503.5 LDB: ============= START OF LOAD BALANCING ============== 13503.7 LDB: Largest compute 5837 load 0.020798 is 17.4% of average load 0.119639 LDB: Average compute 0.001335 is 1.1% of average load 0.119639 LDB: TIME 13503.7 LOAD: AVG 0.119639 MAX 0.165293 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.812 MB LDB: TIME 13503.7 LOAD: AVG 0.119639 MAX 0.165293 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.832 MB LDB: TIME 13503.7 LOAD: AVG 0.119639 MAX 0.165293 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.832 MB LDB: ============== END OF LOAD BALANCING =============== 13503.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13503.8 PRESSURE: 5153000 -34.1358 -95.7279 108.553 -95.7282 -145.899 -92.5134 108.552 -92.5127 -566.528 GPRESSURE: 5153000 -1.08587 -92.2439 123.066 -115.744 -99.7191 -103.879 129.786 -83.3056 -543.627 PRESSAVG: 5153000 -19.8065 10.9785 1.79303 10.9785 5.37707 8.94232 1.79305 8.94234 -2.75155 GPRESSAVG: 5153000 -19.8591 11.282 1.78363 10.7127 5.5018 8.70348 2.01403 9.20055 -2.88423 TIMING: 5153000 CPU: 13502.1, 0.00259148/step Wall: 13502.1, 0.00259148/step, 3.48914 hours remaining, 208.562500 MB of memory in use. ENERGY: 5153000 599.3651 1792.1372 1729.4152 111.4767 -212080.2090 17865.5809 0.0000 0.0000 34279.4913 -155702.7428 297.2895 -189982.2341 -155612.0658 298.3630 -248.8545 -214.8106 561987.8889 -5.7270 -5.7472 PRESSURE: 5154000 -75.8735 -24.1451 -103.435 -24.1452 -221.386 -84.2694 -103.435 -84.2708 -18.9734 GPRESSURE: 5154000 -45.3383 32.3538 -77.832 1.96986 -207.674 -103.876 -211.682 -167.876 22.8485 PRESSAVG: 5154000 -23.9588 37.398 -12.8426 37.398 -7.77087 -7.23567 -12.8426 -7.23562 11.6312 GPRESSAVG: 5154000 -23.6561 37.1794 -12.7506 37.5583 -7.83316 -7.22505 -12.7988 -7.22671 11.3528 TIMING: 5154000 CPU: 13504.7, 0.00256671/step Wall: 13504.7, 0.00256671/step, 3.45507 hours remaining, 208.632812 MB of memory in use. ENERGY: 5154000 611.9762 1803.0562 1719.3633 106.0738 -212387.4461 18269.8358 0.0000 0.0000 34410.3391 -155466.8018 298.4243 -189877.1409 -155371.3866 298.8111 -105.4110 -76.7214 561874.8433 -6.6995 -6.7121 PRESSURE: 5155000 88.9552 -134.859 -106.24 -134.858 117.412 123.412 -106.24 123.413 303.348 GPRESSURE: 5155000 111.42 -103.274 -65.5868 -60.0485 154.317 -7.24827 -117.556 237.563 337.902 PRESSAVG: 5155000 -14.4968 -10.5815 -7.59069 -10.5815 24.639 -12.0213 -7.59065 -12.0213 -11.272 GPRESSAVG: 5155000 -14.4914 -10.4118 -7.84921 -10.7201 24.4416 -11.6908 -7.55257 -12.2049 -11.1141 TIMING: 5155000 CPU: 13507.3, 0.00256985/step Wall: 13507.3, 0.00256985/step, 3.45859 hours remaining, 208.632812 MB of memory in use. ENERGY: 5155000 614.2665 1849.8198 1702.3909 104.9033 -212650.2981 18646.3987 0.0000 0.0000 34415.1081 -155317.4110 298.4657 -189732.5190 -155231.4448 299.0866 169.9053 201.2131 561941.4559 -0.3766 -0.3880 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5155000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5155000 WRITING COORDINATES TO RESTART FILE AT STEP 5155000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5155000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5156000 -18.0003 -117.239 174.511 -117.24 -22.9087 1.60121 174.512 1.60266 29.9629 GPRESSURE: 5156000 5.43184 -140.603 135.843 -86.5331 32.2123 25.6872 66.5068 47.7421 51.8135 PRESSAVG: 5156000 -19.041 -10.5774 13.3238 -10.5774 25.6841 5.37363 13.3238 5.37362 -8.16164 GPRESSAVG: 5156000 -19.1903 -10.6337 13.6277 -10.6877 25.6781 4.94953 12.7903 5.71217 -8.23405 TIMING: 5156000 CPU: 13510, 0.00267584/step Wall: 13510, 0.00267584/step, 3.60049 hours remaining, 208.632812 MB of memory in use. ENERGY: 5156000 603.0428 1776.4713 1730.2272 93.6413 -211988.3055 18100.7016 0.0000 0.0000 34711.8921 -154972.3292 301.0395 -189684.2213 -154880.8248 299.6966 -3.6487 29.8192 562063.9446 -0.5062 -0.5821 LDB: ============= START OF LOAD BALANCING ============== 13513.9 LDB: ============== END OF LOAD BALANCING =============== 13513.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13513.9 LDB: ============= START OF LOAD BALANCING ============== 13514.1 LDB: Largest compute 5795 load 0.021861 is 18.3% of average load 0.119601 LDB: Average compute 0.001336 is 1.1% of average load 0.119601 LDB: TIME 13514.1 LOAD: AVG 0.119601 MAX 0.163277 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.586 MB LDB: TIME 13514.1 LOAD: AVG 0.119601 MAX 0.163277 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.586 MB LDB: TIME 13514.1 LOAD: AVG 0.119601 MAX 0.163277 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.586 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13514.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13514.2 PRESSURE: 5157000 -65.8747 -155.298 365.996 -155.297 -252.872 -83.28 365.997 -83.2791 -48.0469 GPRESSURE: 5157000 -15.1847 -108.698 380.96 -122.25 -243.852 -46.758 410.464 -75.7065 -1.01976 PRESSAVG: 5157000 -13.1207 -14.6135 23.918 -14.6136 32.4472 4.47482 23.918 4.47484 -5.11291 GPRESSAVG: 5157000 -12.9536 -14.6404 23.8048 -14.3799 32.6183 4.9199 23.9388 4.37243 -5.29332 TIMING: 5157000 CPU: 13512.5, 0.00258706/step Wall: 13512.5, 0.00258706/step, 3.48032 hours remaining, 208.578125 MB of memory in use. ENERGY: 5157000 613.1597 1789.6926 1717.9583 86.3985 -211848.9405 18008.9286 0.0000 0.0000 34465.9901 -155166.8128 298.9069 -189632.8028 -155073.7974 300.0944 -122.2646 -86.6853 562455.6737 4.7378 4.7905 PRESSURE: 5158000 225.818 -7.25841 79.5756 -7.25867 168.563 37.3217 79.5757 37.3211 -51.5295 GPRESSURE: 5158000 265.525 -6.56802 182.449 -10.1707 227.415 102.014 5.73648 32.9239 -52.4059 PRESSAVG: 5158000 -20.9685 16.3548 20.8145 16.3548 2.84622 -12.5103 20.8144 -12.5103 12.0171 GPRESSAVG: 5158000 -20.9254 16.5305 20.3687 15.9509 2.96102 -12.7523 21.1496 -12.5494 12.0775 TIMING: 5158000 CPU: 13515.1, 0.00256925/step Wall: 13515.1, 0.00256925/step, 3.45564 hours remaining, 208.578125 MB of memory in use. ENERGY: 5158000 624.4481 1746.2124 1719.8014 106.5138 -212337.5498 18444.8204 0.0000 0.0000 34566.3788 -155129.3749 299.7776 -189695.7537 -155044.4317 299.5484 114.2838 146.8447 561242.3492 -2.0351 -1.9623 PRESSURE: 5159000 -65.8187 -43.1188 -42.3867 -43.1202 38.505 26.6729 -42.3867 26.6735 -47.0624 GPRESSURE: 5159000 -31.635 7.39197 -20.199 -48.5614 73.9526 -21.4301 -80.2003 -31.1796 -30.0692 PRESSAVG: 5159000 8.77388 -44.7424 21.6182 -44.7424 21.7516 -19.1198 21.6182 -19.1197 -17.0357 GPRESSAVG: 5159000 8.81715 -44.6041 21.7533 -44.7139 21.6801 -18.886 21.3533 -19.2985 -16.9415 TIMING: 5159000 CPU: 13517.7, 0.00256787/step Wall: 13517.7, 0.00256787/step, 3.45308 hours remaining, 208.578125 MB of memory in use. ENERGY: 5159000 597.6716 1798.1620 1731.1426 95.2931 -212258.3150 18250.9512 0.0000 0.0000 34510.8196 -155274.2747 299.2957 -189785.0944 -155182.1862 299.5493 -24.7921 4.0828 561940.0299 4.4966 4.5186 PRESSURE: 5160000 59.715 181.178 53.2982 181.178 -12.4023 82.8472 53.2982 82.8465 -76.6968 GPRESSURE: 5160000 24.9145 127.172 88.8918 177.473 55.5162 119.317 30.3088 106.212 -28.8065 PRESSAVG: 5160000 -8.35402 -15.5762 24.9261 -15.5762 16.5921 30.6186 24.9261 30.6186 -16.246 GPRESSAVG: 5160000 -8.29501 -15.2926 25.2813 -16.0889 16.6267 30.5057 24.8827 30.4563 -16.2653 TIMING: 5160000 CPU: 13520.3, 0.00257163/step Wall: 13520.3, 0.00257163/step, 3.45741 hours remaining, 208.578125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5160000 624.0924 1747.8914 1729.9344 95.7693 -211856.6184 18167.6922 0.0000 0.0000 34520.5158 -154970.7229 299.3798 -189491.2387 -154872.2906 299.5570 -9.7947 17.2080 562631.1565 -2.6693 -2.6446 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5160000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5160000 WRITING COORDINATES TO RESTART FILE AT STEP 5160000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5160000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 13524.3 LDB: ============== END OF LOAD BALANCING =============== 13524.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13524.3 LDB: ============= START OF LOAD BALANCING ============== 13524.5 LDB: Largest compute 5795 load 0.023580 is 19.7% of average load 0.119569 LDB: Average compute 0.001337 is 1.1% of average load 0.119569 LDB: TIME 13524.5 LOAD: AVG 0.119569 MAX 0.164122 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.836 MB LDB: TIME 13524.5 LOAD: AVG 0.119569 MAX 0.164122 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.98 MB LDB: TIME 13524.5 LOAD: AVG 0.119569 MAX 0.164122 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.98 MB LDB: ============== END OF LOAD BALANCING =============== 13524.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13524.5 PRESSURE: 5161000 112.98 57.0888 111.129 57.0896 45.2129 -68.9072 111.129 -68.9087 26.0553 GPRESSURE: 5161000 159.307 -11.6365 113.59 74.4751 53.034 -43.3763 23.5639 -25.9499 54.7014 PRESSAVG: 5161000 14.4313 6.82516 -69.3428 6.82515 -1.77153 9.50203 -69.3428 9.50206 11.4414 GPRESSAVG: 5161000 14.2618 5.95035 -69.5186 7.43961 -1.6928 9.71198 -69.3917 9.51533 11.4573 TIMING: 5161000 CPU: 13522.9, 0.00266585/step Wall: 13522.9, 0.00266585/step, 3.58335 hours remaining, 208.644531 MB of memory in use. ENERGY: 5161000 586.2077 1830.3349 1738.8579 102.5449 -212360.9779 18359.8140 0.0000 0.0000 34546.0305 -155197.1880 299.6011 -189743.2185 -155103.3306 300.0223 61.4160 89.0143 563241.7738 8.0337 8.0088 PRESSURE: 5162000 -221.25 24.1449 -53.6319 24.1448 -100.001 -107.346 -53.6308 -107.346 -359.893 GPRESSURE: 5162000 -222.581 100.111 -42.1714 60.6337 -81.2168 -127.27 -53.0496 -63.6211 -285.621 PRESSAVG: 5162000 1.31829 30.862 -42.2852 30.862 29.7478 1.74969 -42.2851 1.74968 -27.6014 GPRESSAVG: 5162000 1.51992 31.1303 -42.2403 30.8567 29.6888 1.12252 -41.736 1.91507 -27.8005 TIMING: 5162000 CPU: 13525.5, 0.00257733/step Wall: 13525.5, 0.00257733/step, 3.46364 hours remaining, 208.644531 MB of memory in use. ENERGY: 5162000 582.3485 1811.4403 1720.1452 97.3263 -211521.1952 17728.8305 0.0000 0.0000 34341.8647 -155239.2397 297.8305 -189581.1044 -155139.7799 299.3218 -227.0482 -196.4728 562016.1462 1.1549 1.1361 PRESSURE: 5163000 67.8814 -175.706 -17.6135 -175.705 11.654 -53.1646 -17.6138 -53.1639 -68.6232 GPRESSURE: 5163000 84.2666 -129.392 -52.9608 -182.106 46.9005 -57.5717 -43.2078 -25.0236 -28.0196 PRESSAVG: 5163000 -5.67145 -21.7237 13.6255 -21.7237 26.6842 3.0838 13.6254 3.0838 -8.46806 GPRESSAVG: 5163000 -5.59046 -21.6563 13.5753 -21.9611 26.3517 3.32289 13.4529 3.17606 -8.26251 TIMING: 5163000 CPU: 13528.1, 0.00257635/step Wall: 13528.1, 0.00257635/step, 3.46162 hours remaining, 208.628906 MB of memory in use. ENERGY: 5163000 625.4381 1758.6231 1707.7865 104.2396 -212355.0450 18255.8233 0.0000 0.0000 34527.4383 -155375.6960 299.4399 -189903.1343 -155278.0490 299.2379 3.6374 34.3825 561459.3429 4.1816 4.1662 PRESSURE: 5164000 78.7628 -91.2815 -30.9035 -91.282 164.879 -44.1688 -30.906 -44.1704 110.36 GPRESSURE: 5164000 51.2345 -123.791 -19.6587 9.37008 199.532 -10.2738 65.13 5.49038 205.111 PRESSAVG: 5164000 15.0288 -9.83887 6.94041 -9.83888 -13.152 18.3268 6.94042 18.3268 -1.95545 GPRESSAVG: 5164000 15.0066 -9.38639 7.34563 -9.8318 -13.0744 18.386 6.75228 18.2911 -2.14455 TIMING: 5164000 CPU: 13530.6, 0.00257082/step Wall: 13530.6, 0.00257082/step, 3.45347 hours remaining, 208.644531 MB of memory in use. ENERGY: 5164000 609.2209 1778.4730 1719.0705 103.8448 -212757.9179 18407.2973 0.0000 0.0000 34443.8285 -155696.1829 298.7147 -190140.0114 -155603.7234 298.6324 118.0009 151.9592 560975.7500 -0.0262 -0.0708 LDB: ============= START OF LOAD BALANCING ============== 13534.6 LDB: ============== END OF LOAD BALANCING =============== 13534.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13534.6 LDB: ============= START OF LOAD BALANCING ============== 13534.8 LDB: Largest compute 5837 load 0.021894 is 18.3% of average load 0.119532 LDB: Average compute 0.001336 is 1.1% of average load 0.119532 LDB: TIME 13534.8 LOAD: AVG 0.119532 MAX 0.166197 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.324 MB LDB: TIME 13534.8 LOAD: AVG 0.119532 MAX 0.166197 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.527 MB LDB: TIME 13534.8 LOAD: AVG 0.119532 MAX 0.166197 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.527 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13534.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13534.8 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5165000 WRITING COORDINATES TO RESTART FILE AT STEP 5165000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5165000 -226.665 -143.708 -124.411 -143.709 -92.0575 -110.284 -124.411 -110.282 141.558 GPRESSURE: 5165000 -160.833 -186.51 -189.168 -178.069 -52.2304 -118.9 -70.0165 -97.5187 148 PRESSAVG: 5165000 2.53063 -46.5689 -15.7776 -46.5689 -14.8515 -2.82499 -15.7776 -2.82502 0.0817336 GPRESSAVG: 5165000 2.62143 -47.0295 -16.1005 -46.1179 -14.7458 -2.466 -15.5363 -3.34371 0.146142 TIMING: 5165000 CPU: 13535, 0.00439878/step Wall: 13535, 0.00439878/step, 5.9078 hours remaining, 207.167969 MB of memory in use. ENERGY: 5165000 603.5800 1763.5520 1713.3011 102.3215 -212563.0200 18147.5058 0.0000 0.0000 34268.2704 -155964.4892 297.1922 -190232.7596 -155873.7429 297.9058 -59.0547 -21.6878 562109.7492 -4.0797 -3.9928 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5165000 WRITING VELOCITIES TO RESTART FILE AT STEP 5165000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5166000 -74.7398 13.3075 24.7363 13.3071 -258.702 -22.8685 24.7359 -22.8687 -76.0626 GPRESSURE: 5166000 -72.0047 -5.70991 9.3632 14.7325 -224.759 -21.8431 32.6177 -52.3483 -6.354 PRESSAVG: 5166000 26.8485 1.50043 5.74626 1.50042 -26.1846 5.91801 5.74628 5.918 3.37387 GPRESSAVG: 5166000 26.8559 1.3148 5.98483 1.46467 -26.4517 5.813 5.46631 6.23047 3.31046 TIMING: 5166000 CPU: 13537.6, 0.00260847/step Wall: 13537.6, 0.00260847/step, 3.5026 hours remaining, 207.167969 MB of memory in use. ENERGY: 5166000 622.0045 1814.5199 1739.1239 103.7318 -212335.9284 18023.0676 0.0000 0.0000 34344.6770 -155688.8037 297.8548 -190033.4807 -155594.6780 297.2399 -136.5014 -101.0391 562134.9103 1.3459 1.2382 PRESSURE: 5167000 -14.4039 203.943 171.221 203.943 -426.882 -77.5942 171.22 -77.5946 -367.886 GPRESSURE: 5167000 -41.0708 249.31 150.039 92.0564 -368.286 -7.31456 196.317 -111.409 -307.762 PRESSAVG: 5167000 11.7355 -5.93436 -1.64155 -5.93439 -20.032 -8.53255 -1.64156 -8.5326 31.7688 GPRESSAVG: 5167000 11.7888 -5.84099 -1.8406 -5.6413 -20.1072 -8.56223 -1.39338 -8.56237 31.5358 TIMING: 5167000 CPU: 13540.2, 0.00257859/step Wall: 13540.2, 0.00257859/step, 3.46175 hours remaining, 207.167969 MB of memory in use. ENERGY: 5167000 608.1904 1767.9518 1725.7533 105.1242 -211911.5840 17823.9443 0.0000 0.0000 34574.7729 -155305.8470 299.8504 -189880.6199 -155220.0473 298.2635 -269.7238 -239.0396 561970.7414 7.8241 7.7391 PRESSURE: 5168000 -423.968 26.224 -11.6505 26.2238 21.4634 -40.7725 -11.651 -40.7704 75.7888 GPRESSURE: 5168000 -349.433 5.64121 -74.8473 69.5606 62.0236 -92.9067 24.7154 -67.5622 61.6516 PRESSAVG: 5168000 -32.559 4.79212 -0.42201 4.79217 -10.6864 -9.91848 -0.422034 -9.91851 46.4853 GPRESSAVG: 5168000 -32.4511 5.04119 -0.70357 4.50045 -10.972 -10.1265 -0.459042 -9.94434 46.7095 TIMING: 5168000 CPU: 13542.8, 0.00257021/step Wall: 13542.8, 0.00257021/step, 3.44979 hours remaining, 207.167969 MB of memory in use. ENERGY: 5168000 590.5580 1819.2899 1719.4483 115.7286 -212266.5847 18112.4303 0.0000 0.0000 34328.0602 -155581.0694 297.7107 -189909.1296 -155496.1819 298.9257 -108.9053 -75.2525 561774.7641 1.0800 1.0955 LDB: ============= START OF LOAD BALANCING ============== 13546.7 LDB: ============== END OF LOAD BALANCING =============== 13546.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13546.7 LDB: ============= START OF LOAD BALANCING ============== 13547 LDB: Largest compute 5795 load 0.020625 is 17.2% of average load 0.119674 LDB: Average compute 0.001335 is 1.1% of average load 0.119674 LDB: TIME 13547 LOAD: AVG 0.119674 MAX 0.165829 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.355 MB LDB: TIME 13547 LOAD: AVG 0.119674 MAX 0.165829 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.355 MB LDB: TIME 13547 LOAD: AVG 0.119674 MAX 0.165829 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.355 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13547 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13547 PRESSURE: 5169000 -191.963 8.28276 -30.274 8.28146 42.6942 140.959 -30.2752 140.96 -69.2525 GPRESSURE: 5169000 -173.788 70.8419 0.577631 6.52273 76.3085 132.828 -121.895 121.491 -21.115 PRESSAVG: 5169000 44.5872 -22.834 -11.7028 -22.834 -12.2092 -13.9886 -11.7027 -13.9886 -24.243 GPRESSAVG: 5169000 44.2301 -23.0936 -11.1096 -22.2515 -12.2491 -14.0876 -11.849 -13.516 -23.9986 TIMING: 5169000 CPU: 13545.4, 0.00258754/step Wall: 13545.4, 0.00258754/step, 3.47233 hours remaining, 208.953125 MB of memory in use. ENERGY: 5169000 572.2687 1814.6817 1715.0242 101.2468 -212061.1617 18058.0614 0.0000 0.0000 34428.5534 -155371.3253 298.5823 -189799.8787 -155285.9809 298.7219 -72.8405 -39.5315 562429.0986 2.7117 2.6608 PRESSURE: 5170000 -7.06375 26.2802 -34.021 26.281 -58.1423 -33.6351 -34.0204 -33.635 169.93 GPRESSURE: 5170000 24.9682 108.574 11.753 66.5285 3.5506 -39.6084 0.674251 19.6837 162.937 PRESSAVG: 5170000 -17.6936 -24.8782 -0.687202 -24.8781 9.28626 -16.0777 -0.687215 -16.0778 16.201 GPRESSAVG: 5170000 -17.2509 -24.9147 -0.839033 -24.6052 9.31963 -16.3339 -0.555295 -16.2013 15.9395 TIMING: 5170000 CPU: 13548, 0.00257382/step Wall: 13548, 0.00257382/step, 3.4532 hours remaining, 208.953125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5170000 620.0938 1748.6354 1724.8977 110.8279 -212620.1823 18411.0377 0.0000 0.0000 34705.6884 -155299.0014 300.9857 -190004.6899 -155205.5057 299.5029 34.9080 63.8187 560982.7034 2.5979 2.6694 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5170000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5170000 WRITING COORDINATES TO RESTART FILE AT STEP 5170000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5170000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5171000 -280.982 120.479 -130.233 120.479 -136.402 -86.2597 -130.233 -86.2603 -398.966 GPRESSURE: 5171000 -257.435 189.376 -95.5634 85.8309 -118.328 -90.9091 -95.1162 -34.1783 -341.96 PRESSAVG: 5171000 -7.73771 4.92012 -1.81923 4.92011 22.7736 -12.3595 -1.81923 -12.3595 -9.34413 GPRESSAVG: 5171000 -8.12667 5.24872 -1.90825 4.66484 22.8318 -12.3011 -1.72851 -12.6511 -9.02792 TIMING: 5171000 CPU: 13551, 0.0030483/step Wall: 13551, 0.0030483/step, 4.08895 hours remaining, 209.078125 MB of memory in use. ENERGY: 5171000 572.8492 1777.7412 1696.4014 99.4504 -211885.4247 17873.2486 0.0000 0.0000 34594.7767 -155270.9572 300.0238 -189865.7339 -155180.1822 299.0852 -272.1165 -239.2408 563036.8298 1.8973 1.8924 PRESSURE: 5172000 69.9392 -127.448 -96.6843 -127.448 -95.0716 107.244 -96.6842 107.243 8.87352 GPRESSURE: 5172000 100.453 -85.0871 -93.8815 -184.607 -26.8445 80.7352 -22.1038 53.7446 11.0598 PRESSAVG: 5172000 -6.53501 -9.67197 -20.7308 -9.67202 -17.8283 -0.61534 -20.7308 -0.615334 12.1538 GPRESSAVG: 5172000 -6.52745 -9.65569 -21.0952 -10.1049 -17.8401 -0.500541 -20.6552 -0.421808 12.2816 TIMING: 5172000 CPU: 13553.6, 0.00256331/step Wall: 13553.6, 0.00256331/step, 3.43768 hours remaining, 209.078125 MB of memory in use. ENERGY: 5172000 631.7807 1812.6700 1726.1034 101.7628 -212604.8519 18435.0082 0.0000 0.0000 34442.0795 -155455.4474 298.6996 -189897.5269 -155366.2828 299.1043 -5.4196 28.2229 562470.5475 -4.0698 -4.0287 LDB: ============= START OF LOAD BALANCING ============== 13557.5 LDB: ============== END OF LOAD BALANCING =============== 13557.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13557.5 LDB: ============= START OF LOAD BALANCING ============== 13557.8 LDB: Largest compute 5795 load 0.021071 is 17.6% of average load 0.119577 LDB: Average compute 0.001338 is 1.1% of average load 0.119577 LDB: TIME 13557.8 LOAD: AVG 0.119577 MAX 0.165351 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.16 MB LDB: TIME 13557.8 LOAD: AVG 0.119577 MAX 0.165351 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.16 MB LDB: TIME 13557.8 LOAD: AVG 0.119577 MAX 0.165351 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.16 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13557.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13557.8 PRESSURE: 5173000 -177.318 -60.2843 -336.092 -60.2835 -152.939 84.2493 -336.092 84.2492 -187.217 GPRESSURE: 5173000 -106.749 -113.948 -300.074 -58.6184 -156.659 26.6378 -245.629 133.943 -161.162 PRESSAVG: 5173000 18.8877 -26.4315 19.0394 -26.4316 -6.38508 10.312 19.0394 10.3119 -17.4467 GPRESSAVG: 5173000 18.987 -26.7859 19.1843 -25.8868 -6.39264 10.7969 18.9467 9.91417 -17.6013 TIMING: 5173000 CPU: 13556.1, 0.00257608/step Wall: 13556.1, 0.00257608/step, 3.45409 hours remaining, 208.632812 MB of memory in use. ENERGY: 5173000 634.4563 1738.8392 1733.8774 94.3743 -211825.4055 17989.3207 0.0000 0.0000 34555.2446 -155079.2930 299.6810 -189634.5376 -154984.9568 299.0256 -172.4913 -141.5234 561381.9916 -1.6480 -1.6690 PRESSURE: 5174000 138.174 -93.9092 111.412 -93.9092 142.374 159.939 111.415 159.94 -58.5651 GPRESSURE: 5174000 165.335 -37.3711 36.3271 -152.671 202.024 208.352 84.4563 114.071 -38.193 PRESSAVG: 5174000 5.28935 -8.66214 -20.2294 -8.66213 3.02754 0.911027 -20.2294 0.91108 -1.61657 GPRESSAVG: 5174000 4.99098 -8.3007 -20.1525 -8.7991 3.32722 0.740937 -20.4148 1.40568 -1.47998 TIMING: 5174000 CPU: 13558.7, 0.0025806/step Wall: 13558.7, 0.0025806/step, 3.45943 hours remaining, 208.835938 MB of memory in use. ENERGY: 5174000 547.0162 1793.7425 1717.2623 101.5427 -212423.3645 18300.0413 0.0000 0.0000 34661.4394 -155302.3201 300.6020 -189963.7595 -155214.2621 300.0056 73.9942 109.7218 560955.6096 2.2334 2.2794 PRESSURE: 5175000 -203.73 -123.797 104.095 -123.797 -68.824 -63.4934 104.095 -63.4934 -72.1799 GPRESSURE: 5175000 -219.353 -118.101 69.4126 -92.6894 10.9426 -26.905 139.461 -54.7945 -44.0471 PRESSAVG: 5175000 -1.5808 -9.96466 -1.67985 -9.96469 0.0888625 -2.3885 -1.67985 -2.38843 3.32887 GPRESSAVG: 5175000 -1.53394 -10.2445 -1.81091 -9.80908 -0.0552075 -2.25673 -1.98811 -2.63479 3.31512 TIMING: 5175000 CPU: 13561.3, 0.0025664/step Wall: 13561.3, 0.0025664/step, 3.43969 hours remaining, 208.835938 MB of memory in use. ENERGY: 5175000 619.3830 1782.9017 1726.8232 102.1913 -212202.5971 18108.0753 0.0000 0.0000 34348.7248 -155514.4978 297.8900 -189863.2226 -155415.4118 299.5063 -114.9113 -84.1526 559853.8340 0.6123 0.5753 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5175000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5175000 WRITING COORDINATES TO RESTART FILE AT STEP 5175000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5175000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5176000 164.426 2.64855 -23.5097 2.64867 110.455 33.343 -23.5099 33.3433 1.04125 GPRESSURE: 5176000 145.448 -37.9298 -45.0841 20.4173 208.383 99.5734 -85.9087 -64.0514 18.8458 PRESSAVG: 5176000 15.1616 -36.2481 4.90436 -36.2481 -34.7392 19.7455 4.90432 19.7455 10.4334 GPRESSAVG: 5176000 15.0952 -35.7214 4.94206 -36.9786 -34.2249 20.2394 5.21233 19.2813 10.0851 TIMING: 5176000 CPU: 13563.9, 0.00258384/step Wall: 13563.9, 0.00258384/step, 3.46235 hours remaining, 208.835938 MB of memory in use. ENERGY: 5176000 575.2452 1843.3992 1711.3429 100.2205 -212753.7816 18436.8690 0.0000 0.0000 34361.6946 -155725.0100 298.0024 -190086.7047 -155634.5136 298.5268 91.9742 124.2258 560997.6212 -3.0481 -3.0149 LDB: ============= START OF LOAD BALANCING ============== 13567.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 13567.8 LDB: =============== DONE WITH MIGRATION ================ 13567.8 LDB: ============= START OF LOAD BALANCING ============== 13568.1 LDB: Largest compute 5795 load 0.020287 is 17.0% of average load 0.119604 LDB: Average compute 0.001339 is 1.1% of average load 0.119604 LDB: TIME 13568.1 LOAD: AVG 0.119604 MAX 0.164949 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.121 MB LDB: TIME 13568.1 LOAD: AVG 0.119604 MAX 0.164949 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.324 MB LDB: TIME 13568.1 LOAD: AVG 0.119604 MAX 0.164949 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.324 MB LDB: ============== END OF LOAD BALANCING =============== 13568.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13568.1 PRESSURE: 5177000 48.7962 -75.7337 166.998 -75.7349 26.8031 5.39802 166.999 5.3997 -5.16489 GPRESSURE: 5177000 91.0574 -80.6798 135.648 -80.3061 50.0409 44.8324 103.961 -84.0872 23.8758 PRESSAVG: 5177000 16.3193 -15.4075 -9.1849 -15.4075 -1.27664 -7.23168 -9.1849 -7.23173 -19.3164 GPRESSAVG: 5177000 16.7768 -15.6557 -9.1365 -15.4956 -1.85792 -7.52 -9.33922 -6.84273 -19.2498 TIMING: 5177000 CPU: 13566.5, 0.00257988/step Wall: 13566.5, 0.00257988/step, 3.45632 hours remaining, 208.691406 MB of memory in use. ENERGY: 5177000 585.0345 1753.3576 1718.9406 113.2570 -212231.1679 18197.2286 0.0000 0.0000 34273.1540 -155590.1955 297.2346 -189863.3495 -155498.0906 297.7990 23.4782 54.9914 561271.6687 -1.4246 -1.4436 PRESSURE: 5178000 126.232 -74.0815 22.6093 -74.0816 104.786 -5.88401 22.6095 -5.88368 -97.2185 GPRESSURE: 5178000 154.47 -110.073 38.1639 23.8179 137.987 9.60568 -9.13762 -14.814 -82.5138 PRESSAVG: 5178000 -28.8807 -7.66338 -9.66763 -7.66338 0.918251 17.7036 -9.66764 17.7036 13.1524 GPRESSAVG: 5178000 -28.9328 -7.97047 -9.08533 -7.07367 0.767086 17.5324 -10.4452 17.512 13.3135 TIMING: 5178000 CPU: 13569, 0.00257339/step Wall: 13569, 0.00257339/step, 3.44692 hours remaining, 208.835938 MB of memory in use. ENERGY: 5178000 582.3608 1828.7150 1726.1354 107.8454 -212117.2069 18199.0889 0.0000 0.0000 34551.9310 -155121.1303 299.6523 -189673.0613 -155031.6794 299.1533 44.5999 69.9813 562581.5824 -4.9367 -4.9507 PRESSURE: 5179000 -57.0901 176.77 40.094 176.771 -119.206 55.4709 40.0942 55.4711 -178.589 GPRESSURE: 5179000 -36.9224 230.373 -74.5935 174.959 -60.6951 11.9885 36.717 70.8783 -163.048 PRESSAVG: 5179000 -23.9332 20.8061 -14.3043 20.8061 44.7114 -41.2736 -14.3044 -41.2736 -39.002 GPRESSAVG: 5179000 -23.7958 20.9294 -14.7113 20.5599 44.7486 -41.6236 -14.6891 -41.2939 -39.1253 TIMING: 5179000 CPU: 13571.6, 0.00257143/step Wall: 13571.6, 0.00257143/step, 3.44357 hours remaining, 208.835938 MB of memory in use. ENERGY: 5179000 598.7782 1826.4675 1704.5398 91.3729 -212347.9464 18077.5625 0.0000 0.0000 34744.7939 -155304.4317 301.3249 -190049.2256 -155206.2692 299.9733 -118.2950 -86.8884 560701.5615 -6.0746 -6.0575 PRESSURE: 5180000 13.1901 71.1365 101.54 71.136 -102.885 20.0974 101.54 20.0965 302.302 GPRESSURE: 5180000 76.7541 84.0051 110.527 79.8699 -89.8604 -62.7011 132.205 51.7906 324.061 PRESSAVG: 5180000 31.1266 -0.941641 15.1602 -0.941654 -43.6606 -21.0779 15.1602 -21.0779 20.6205 GPRESSAVG: 5180000 31.0256 -1.3992 14.9849 -0.601731 -43.3909 -21.1331 15.676 -20.7352 20.4125 TIMING: 5180000 CPU: 13574.2, 0.00257162/step Wall: 13574.2, 0.00257162/step, 3.44311 hours remaining, 208.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5180000 630.6168 1828.1374 1733.3366 108.1122 -212920.8761 18675.6697 0.0000 0.0000 34513.4121 -155431.5912 299.3182 -189945.0033 -155339.2526 299.7653 70.8690 103.6516 561736.2737 2.6955 2.6824 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5180000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5180000 WRITING COORDINATES TO RESTART FILE AT STEP 5180000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5180000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 13578.1 LDB: ============== END OF LOAD BALANCING =============== 13578.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13578.1 LDB: ============= START OF LOAD BALANCING ============== 13578.4 LDB: Largest compute 5795 load 0.019411 is 16.2% of average load 0.119594 LDB: Average compute 0.001339 is 1.1% of average load 0.119594 LDB: TIME 13578.4 LOAD: AVG 0.119594 MAX 0.164026 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.766 MB LDB: TIME 13578.4 LOAD: AVG 0.119594 MAX 0.164026 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.789 MB LDB: TIME 13578.4 LOAD: AVG 0.119594 MAX 0.164026 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.789 MB LDB: ============== END OF LOAD BALANCING =============== 13578.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13578.4 PRESSURE: 5181000 20.0543 -46.3775 40.8871 -46.3781 -6.74874 -116.281 40.8871 -116.281 -22.6886 GPRESSURE: 5181000 39.4245 -175.148 83.6393 -18.1555 37.7956 -117.593 -0.517083 -139.185 12.3269 PRESSAVG: 5181000 -26.6791 -6.52843 9.55515 -6.52845 -17.3262 -10.8904 9.55517 -10.8904 33.2796 GPRESSAVG: 5181000 -26.6355 -6.19186 9.05954 -6.24231 -17.4226 -10.7334 9.88131 -11.1903 33.4093 TIMING: 5181000 CPU: 13576.8, 0.00260594/step Wall: 13576.8, 0.00260594/step, 3.48834 hours remaining, 206.531250 MB of memory in use. ENERGY: 5181000 572.2810 1818.8588 1726.0437 102.8440 -212566.0208 18085.4709 0.0000 0.0000 34565.7655 -155694.7569 299.7722 -190260.5224 -155596.7927 298.5115 -3.1277 29.8490 560144.6145 -3.5752 -3.5496 PRESSURE: 5182000 50.358 -119.346 -35.7197 -119.347 -79.3336 -60.9192 -35.7206 -60.9208 -98.6086 GPRESSURE: 5182000 64.6072 -100.773 -94.0231 -129.431 -75.9538 -89.3245 -3.58029 -78.0279 -31.9715 PRESSAVG: 5182000 33.3532 -5.05838 15.1211 -5.05839 -3.63185 13.4758 15.1211 13.4758 -29.3652 GPRESSAVG: 5182000 33.1955 -5.00003 15.3117 -5.60774 -3.95969 13.7444 15.5036 13.5161 -28.8902 TIMING: 5182000 CPU: 13579.3, 0.00255603/step Wall: 13579.3, 0.00255603/step, 3.42082 hours remaining, 206.531250 MB of memory in use. ENERGY: 5182000 571.4231 1801.9486 1734.6596 106.0024 -212325.4557 18123.0092 0.0000 0.0000 34571.2342 -155417.1786 299.8197 -189988.4128 -155312.6085 298.3978 -42.5281 -14.4394 561720.8148 0.1187 0.1152 PRESSURE: 5183000 -54.2855 27.9421 98.8986 27.9422 35.3269 -49.6902 98.8991 -49.6905 -156.349 GPRESSURE: 5183000 -48.7096 5.06887 48.7505 87.8622 51.4031 -58.8433 102.137 -3.39743 -88.2746 PRESSAVG: 5183000 -16.2219 8.26702 25.5894 8.26701 28.2335 3.5791 25.5894 3.57912 3.34517 GPRESSAVG: 5183000 -15.9665 8.10049 25.7892 9.18911 28.3741 3.52924 25.2586 3.82913 2.97675 TIMING: 5183000 CPU: 13581.9, 0.00255692/step Wall: 13581.9, 0.00255692/step, 3.4213 hours remaining, 206.531250 MB of memory in use. ENERGY: 5183000 611.5167 1788.3009 1702.8435 112.9240 -212317.2645 18304.2797 0.0000 0.0000 34547.2187 -155250.1810 299.6114 -189797.3997 -155161.5798 299.1164 -58.4357 -28.5271 561746.2155 5.1189 5.1281 PRESSURE: 5184000 258.526 -69.7831 160.042 -69.783 119.234 62.9554 160.041 62.9556 -43.6242 GPRESSURE: 5184000 252.662 -71.2066 198.124 -70.5467 174.634 1.25953 107.713 68.9288 2.74825 PRESSAVG: 5184000 11.4106 4.52606 -34.1407 4.52602 -7.74887 17.568 -34.1407 17.5681 -10.0895 GPRESSAVG: 5184000 11.4831 4.66108 -34.0479 3.79695 -7.62731 18.0512 -34.4405 17.2318 -9.93979 TIMING: 5184000 CPU: 13584.4, 0.00255383/step Wall: 13584.4, 0.00255383/step, 3.41646 hours remaining, 206.531250 MB of memory in use. ENERGY: 5184000 593.5224 1807.0852 1710.8728 97.0947 -212385.0735 18404.8978 0.0000 0.0000 34484.4719 -155287.1287 299.0672 -189771.6007 -155191.8939 299.5683 111.3787 143.3480 561357.3245 -2.1426 -2.0280 LDB: ============= START OF LOAD BALANCING ============== 13588.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 13588.4 LDB: =============== DONE WITH MIGRATION ================ 13588.4 LDB: ============= START OF LOAD BALANCING ============== 13588.6 LDB: Largest compute 5837 load 0.020564 is 17.2% of average load 0.119528 LDB: Average compute 0.001341 is 1.1% of average load 0.119528 LDB: TIME 13588.6 LOAD: AVG 0.119528 MAX 0.165832 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.836 MB LDB: TIME 13588.6 LOAD: AVG 0.119528 MAX 0.165832 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.039 MB LDB: TIME 13588.6 LOAD: AVG 0.119528 MAX 0.165832 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.039 MB LDB: ============== END OF LOAD BALANCING =============== 13588.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13588.6 PRESSURE: 5185000 316.124 -81.8102 -21.0057 -81.8097 138.391 -75.6291 -21.0047 -75.6297 61.6774 GPRESSURE: 5185000 319.173 -52.7971 -50.8644 -56.8753 182.153 -94.8166 -26.8594 -44.99 111.079 PRESSAVG: 5185000 -2.61846 -5.54315 23.6552 -5.54314 22.1311 25.005 23.6552 25.005 -25.9271 GPRESSAVG: 5185000 -2.51755 -5.25755 23.5492 -5.23453 22.0648 24.5793 23.4806 24.8332 -25.8679 TIMING: 5185000 CPU: 13587, 0.00257982/step Wall: 13587, 0.00257982/step, 3.45051 hours remaining, 209.152344 MB of memory in use. ENERGY: 5185000 603.1611 1868.2535 1706.9324 117.8576 -212197.4301 18375.8172 0.0000 0.0000 34536.1062 -154989.3021 299.5150 -189525.4083 -154901.3859 299.5031 172.0640 204.1348 561382.3549 -2.1382 -2.1069 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5185000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5185000 WRITING COORDINATES TO RESTART FILE AT STEP 5185000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5185000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5186000 -93.0399 -15.0019 -67.4004 -15.0018 -168.042 80.8569 -67.4005 80.8574 37.2847 GPRESSURE: 5186000 -90.0531 -34.182 -104.365 -26.7803 -170.528 35.4216 -38.9425 75.2944 128.395 PRESSAVG: 5186000 -7.49799 0.605625 -6.01113 0.60569 24.869 8.45179 -6.01118 8.45179 -10.4781 GPRESSAVG: 5186000 -7.55743 0.852439 -6.30454 0.459226 25.0105 8.12433 -5.72722 8.85422 -10.4406 TIMING: 5186000 CPU: 13589.7, 0.00263035/step Wall: 13589.7, 0.00263035/step, 3.51736 hours remaining, 209.625000 MB of memory in use. ENERGY: 5186000 613.5537 1778.5531 1708.9266 110.2476 -211834.2060 17979.8903 0.0000 0.0000 34537.0497 -155105.9850 299.5232 -189643.0348 -155013.9402 300.1829 -74.5992 -44.0621 560983.6149 2.2976 2.3375 PRESSURE: 5187000 -91.1093 40.8235 -52.6255 40.8237 -139.126 157.652 -52.6244 157.652 48.5777 GPRESSURE: 5187000 -56.6072 85.2575 -120.478 -7.34826 -95.8342 65.0847 -34.9997 208.422 69.3829 PRESSAVG: 5187000 -11.4857 -6.09491 -21.8708 -6.0949 9.18751 -25.3102 -21.8708 -25.3103 -11.8944 GPRESSAVG: 5187000 -11.4062 -6.21966 -21.4596 -5.74833 8.93918 -25.1969 -22.2402 -25.2828 -11.7419 TIMING: 5187000 CPU: 13592.2, 0.00257333/step Wall: 13592.2, 0.00257333/step, 3.4404 hours remaining, 209.625000 MB of memory in use. ENERGY: 5187000 592.9649 1755.5310 1716.1650 104.4761 -212175.0908 18175.2124 0.0000 0.0000 34635.1952 -155195.5462 300.3744 -189830.7414 -155101.6295 300.1996 -60.5524 -27.6862 562220.6741 -4.7309 -4.7363 PRESSURE: 5188000 164.329 104.03 138.888 104.03 -13.9162 48.8571 138.888 48.857 -94.8131 GPRESSURE: 5188000 181.557 106.939 66.1024 80.5213 24.4085 37.6932 180.092 80.4862 -46.9502 PRESSAVG: 5188000 -0.152149 9.45734 -12.9344 9.45734 -16.935 -29.9238 -12.9345 -29.9238 0.12228 GPRESSAVG: 5188000 -0.104061 9.4956 -13.0511 9.16301 -16.9788 -30.1357 -12.771 -29.6858 -0.0528534 TIMING: 5188000 CPU: 13594.8, 0.00256885/step Wall: 13594.8, 0.00256885/step, 3.4337 hours remaining, 209.625000 MB of memory in use. ENERGY: 5188000 608.0520 1839.3450 1727.4184 90.0493 -211854.4595 18161.1244 0.0000 0.0000 34626.5441 -154801.9262 300.2993 -189428.4703 -154703.2222 299.7916 18.5333 53.0052 561609.4046 -5.6550 -5.7119 LDB: ============= START OF LOAD BALANCING ============== 13598.7 LDB: ============== END OF LOAD BALANCING =============== 13598.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13598.7 LDB: ============= START OF LOAD BALANCING ============== 13599 LDB: Largest compute 5837 load 0.022916 is 19.2% of average load 0.119606 LDB: Average compute 0.001343 is 1.1% of average load 0.119606 LDB: TIME 13599 LOAD: AVG 0.119606 MAX 0.167328 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.91 MB LDB: TIME 13599 LOAD: AVG 0.119606 MAX 0.167328 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.93 MB LDB: TIME 13599 LOAD: AVG 0.119606 MAX 0.167328 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.93 MB LDB: ============== END OF LOAD BALANCING =============== 13599 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13599 PRESSURE: 5189000 118.325 -81.4832 27.1312 -81.4829 -7.52689 -267.864 27.1307 -267.864 -157.539 GPRESSURE: 5189000 176.762 -95.988 -47.0829 -104.733 -18.5632 -188.963 54.4247 -297.855 -105.413 PRESSAVG: 5189000 51.019 19.5216 -15.6501 19.5216 -20.156 -26.2015 -15.65 -26.2016 -36.0652 GPRESSAVG: 5189000 51.0059 19.3773 -16.2116 19.983 -20.1585 -25.6689 -15.5887 -26.538 -36.0207 TIMING: 5189000 CPU: 13597.4, 0.00258357/step Wall: 13597.4, 0.00258357/step, 3.45266 hours remaining, 207.812500 MB of memory in use. ENERGY: 5189000 600.1407 1779.7922 1721.1455 109.7516 -212145.5013 18203.6003 0.0000 0.0000 34526.8336 -155204.2374 299.4346 -189731.0710 -155112.0475 300.4131 -15.5805 17.5951 562116.3233 -1.7341 -1.7244 PRESSURE: 5190000 -254.305 4.40547 167.396 4.40609 163.634 -46.3111 167.395 -46.3128 -312.526 GPRESSURE: 5190000 -211.599 114.885 134.056 6.39302 226.107 11.6873 120.121 -120.573 -302.878 PRESSAVG: 5190000 52.4647 -7.24497 8.39164 -7.24499 0.413532 -34.9287 8.39166 -34.9287 -62.955 GPRESSAVG: 5190000 52.2937 -7.09659 8.41019 -7.51895 0.329572 -35.0185 8.42371 -34.8431 -62.8689 TIMING: 5190000 CPU: 13600, 0.00256928/step Wall: 13600, 0.00256928/step, 3.43285 hours remaining, 207.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5190000 599.4821 1830.9696 1730.0088 106.7069 -212204.9245 18099.2829 0.0000 0.0000 34689.4704 -155149.0037 300.8451 -189838.4741 -155057.2170 299.8104 -134.3991 -96.1234 561893.1129 -3.3589 -3.4152 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5190000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5190000 WRITING COORDINATES TO RESTART FILE AT STEP 5190000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5190000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5191000 -217.636 55.9666 -44.9831 55.9661 -430.124 15.3503 -44.9836 15.351 -137.367 GPRESSURE: 5191000 -181.662 49.6268 -9.16426 73.1203 -375.944 -1.19279 -152.944 -55.5901 -128.044 PRESSAVG: 5191000 -18.3473 8.59852 21.2824 8.59851 2.64999 -22.4487 21.2824 -22.4487 17.0377 GPRESSAVG: 5191000 -18.4127 8.77341 21.2129 8.26391 2.90368 -22.9184 21.4481 -22.4466 16.762 TIMING: 5191000 CPU: 13602.6, 0.00260197/step Wall: 13602.6, 0.00260197/step, 3.47579 hours remaining, 207.992188 MB of memory in use. ENERGY: 5191000 597.0222 1798.7262 1743.0904 101.6004 -211495.6196 17798.1760 0.0000 0.0000 34513.2953 -154943.7089 299.3172 -189457.0043 -154856.5719 300.2362 -261.7089 -228.5501 564308.6088 0.4468 0.4176 PRESSURE: 5192000 -56.7636 -33.6529 121.186 -33.6531 51.6466 -64.0337 121.187 -64.0317 142.424 GPRESSURE: 5192000 -15.3973 -0.953277 -27.153 -57.9711 118.727 -75.7798 171.231 -54.4386 138.134 PRESSAVG: 5192000 3.16587 -3.25995 24.0945 -3.25991 3.27595 -2.18178 24.0945 -2.18186 -2.44499 GPRESSAVG: 5192000 3.32015 -3.34695 24.4685 -2.84864 3.4329 -1.52771 24.0763 -1.75687 -2.48738 TIMING: 5192000 CPU: 13605.1, 0.00257366/step Wall: 13605.1, 0.00257366/step, 3.43727 hours remaining, 207.992188 MB of memory in use. ENERGY: 5192000 582.6376 1776.4798 1753.3062 109.1923 -212250.3127 18350.4556 0.0000 0.0000 34575.6099 -155102.6313 299.8576 -189678.2412 -155009.9563 299.8308 45.7689 80.4878 562696.5411 1.3323 1.4219 LDB: ============= START OF LOAD BALANCING ============== 13609.1 LDB: ============== END OF LOAD BALANCING =============== 13609.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13609.1 LDB: ============= START OF LOAD BALANCING ============== 13609.3 LDB: Largest compute 5837 load 0.020454 is 17.1% of average load 0.119645 LDB: Average compute 0.001331 is 1.1% of average load 0.119645 LDB: TIME 13609.3 LOAD: AVG 0.119645 MAX 0.16573 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.043 MB LDB: TIME 13609.3 LOAD: AVG 0.119645 MAX 0.16573 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.117 MB LDB: TIME 13609.3 LOAD: AVG 0.119645 MAX 0.16573 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.117 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13609.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13609.3 PRESSURE: 5193000 -45.6693 -64.8714 79.7681 -64.8725 17.5578 133.338 79.7668 133.338 -183.221 GPRESSURE: 5193000 2.36394 -40.5308 103.226 -140.841 27.9551 97.271 144.291 104.968 -154.522 PRESSAVG: 5193000 22.1941 4.31349 -5.97262 4.31351 -16.4391 -32.4192 -5.97266 -32.4192 1.28954 GPRESSAVG: 5193000 22.4528 4.23636 -5.93288 4.19149 -16.8148 -32.6527 -5.95866 -32.7755 1.46654 TIMING: 5193000 CPU: 13607.7, 0.00257539/step Wall: 13607.7, 0.00257539/step, 3.43887 hours remaining, 209.093750 MB of memory in use. ENERGY: 5193000 573.0582 1806.5679 1749.4249 95.9145 -211988.5884 18060.2536 0.0000 0.0000 34501.0207 -155202.3486 299.2107 -189703.3693 -155106.0821 299.8099 -70.4443 -41.4011 562190.5647 2.3482 2.3682 PRESSURE: 5194000 -47.3104 -53.8402 -69.9822 -53.8406 -141.897 7.06153 -69.983 7.06099 199.844 GPRESSURE: 5194000 26.4821 2.29838 -75.7154 -84.111 -124.957 66.7421 -64.366 -97.6527 214.339 PRESSAVG: 5194000 2.50901 7.20961 3.58289 7.20963 26.7874 6.80622 3.5829 6.80618 -26.5938 GPRESSAVG: 5194000 2.50894 6.891 3.76658 7.56859 26.9845 7.37284 3.4076 6.60719 -26.867 TIMING: 5194000 CPU: 13610.3, 0.0025719/step Wall: 13610.3, 0.0025719/step, 3.43349 hours remaining, 209.296875 MB of memory in use. ENERGY: 5194000 606.8068 1787.4624 1723.8042 96.4297 -212292.8593 18159.2474 0.0000 0.0000 34648.3516 -155270.7573 300.4885 -189919.1089 -155178.7741 299.1952 3.5455 38.6214 562043.6330 0.9009 0.8755 PRESSURE: 5195000 133.59 -81.8762 -7.06906 -81.875 -169.675 -256.274 -7.06913 -256.275 -281.382 GPRESSURE: 5195000 131.976 -105.294 14.3097 -82.5716 -129.91 -210.029 -64.4332 -335.554 -215.906 PRESSAVG: 5195000 13.8809 26.6191 3.4228 26.6191 -38.5242 -16.7945 3.42281 -16.7946 2.70491 GPRESSAVG: 5195000 13.8898 26.7036 3.32343 26.5398 -38.6494 -16.6343 3.66149 -16.9298 3.00603 TIMING: 5195000 CPU: 13612.8, 0.00256914/step Wall: 13612.8, 0.00256914/step, 3.42909 hours remaining, 209.296875 MB of memory in use. ENERGY: 5195000 600.5304 1866.8201 1723.6200 103.2887 -212034.8130 18034.1277 0.0000 0.0000 34708.2585 -154998.1676 301.0080 -189706.4262 -154896.8619 300.1084 -105.8224 -71.2801 561801.6541 -7.3128 -7.2512 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5195000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5195000 WRITING COORDINATES TO RESTART FILE AT STEP 5195000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5195000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5196000 57.2885 -98.9532 -47.6095 -98.9527 -32.4134 -71.0154 -47.6109 -71.0182 7.36033 GPRESSURE: 5196000 102.256 -100.092 52.9974 -17.1313 -58.347 -61.2197 -82.5055 -5.59193 95.4753 PRESSAVG: 5196000 -27.6817 -24.7947 41.5079 -24.7947 12.2882 -20.8997 41.5079 -20.8998 5.76511 GPRESSAVG: 5196000 -27.9175 -24.7163 41.4523 -24.9501 12.2688 -21.2435 41.4667 -20.5173 5.98642 TIMING: 5196000 CPU: 13615.4, 0.00258492/step Wall: 13615.4, 0.00258492/step, 3.44944 hours remaining, 209.296875 MB of memory in use. ENERGY: 5196000 625.5729 1798.3646 1759.7270 88.2759 -212016.7977 18329.2405 0.0000 0.0000 34464.7550 -154950.8618 298.8962 -189415.6168 -154857.6603 300.0779 10.7451 46.4616 562184.6932 -3.2095 -3.2208 LDB: ============= START OF LOAD BALANCING ============== 13619.4 LDB: ============== END OF LOAD BALANCING =============== 13619.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13619.4 LDB: ============= START OF LOAD BALANCING ============== 13619.6 LDB: Largest compute 5837 load 0.020194 is 16.9% of average load 0.119630 LDB: Average compute 0.001341 is 1.1% of average load 0.119630 LDB: TIME 13619.6 LOAD: AVG 0.11963 MAX 0.164579 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.098 MB LDB: TIME 13619.6 LOAD: AVG 0.11963 MAX 0.164579 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.301 MB LDB: TIME 13619.6 LOAD: AVG 0.11963 MAX 0.164579 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.301 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13619.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13619.6 PRESSURE: 5197000 -214.234 8.90275 -76.5027 8.90302 -14.6305 33.8123 -76.5028 33.8129 -224.459 GPRESSURE: 5197000 -141.749 56.8805 -92.5258 18.2101 -11.5653 88.1493 -120.327 29.2803 -179.528 PRESSAVG: 5197000 0.91256 9.32134 20.5104 9.32137 7.2884 -5.08553 20.5104 -5.08551 10.3411 GPRESSAVG: 5197000 0.833982 9.38913 20.1809 9.79077 7.21374 -4.72431 20.3518 -5.38435 10.247 TIMING: 5197000 CPU: 13618, 0.00258046/step Wall: 13618, 0.00258046/step, 3.44276 hours remaining, 207.660156 MB of memory in use. ENERGY: 5197000 622.2790 1767.6102 1720.2045 111.5940 -212076.3975 18216.9210 0.0000 0.0000 34677.0827 -154960.7062 300.7376 -189637.7889 -154874.3883 300.5694 -151.1081 -110.9476 563045.4884 6.1807 6.0982 PRESSURE: 5198000 32.4262 43.6223 90.2102 43.6223 -138.667 -119.582 90.2105 -119.582 11.4173 GPRESSURE: 5198000 54.7528 19.0575 30.9955 178.562 -119.843 -81.0025 183.542 -59.5371 52.7611 PRESSAVG: 5198000 -1.21398 29.564 20.9244 29.564 10.936 -15.1054 20.9244 -15.1054 -2.72112 GPRESSAVG: 5198000 -1.37881 29.4613 20.997 29.4811 10.813 -14.7796 21.0736 -15.2347 -2.45957 TIMING: 5198000 CPU: 13620.6, 0.00257005/step Wall: 13620.6, 0.00257005/step, 3.42817 hours remaining, 207.660156 MB of memory in use. ENERGY: 5198000 620.3717 1770.2916 1724.5049 99.5978 -212109.9694 18161.6966 0.0000 0.0000 34462.7701 -155270.7367 298.8790 -189733.5068 -155168.3588 299.8852 -31.6078 -4.1097 560669.2989 2.3336 2.3249 PRESSURE: 5199000 50.6362 -17.1558 -118.368 -17.1568 -130.179 -1.29233 -118.368 -1.29366 -49.0868 GPRESSURE: 5199000 95.7281 -115.863 -177.782 -5.67187 -108.129 -98.7401 -141.667 -14.073 -19.0721 PRESSAVG: 5199000 -29.6652 -6.11941 1.83808 -6.11942 35.0346 -18.0634 1.83805 -18.0634 6.15465 GPRESSAVG: 5199000 -29.7718 -5.97482 1.89555 -6.02232 34.8348 -18.2976 1.68694 -18.1588 6.44185 TIMING: 5199000 CPU: 13623.1, 0.0025605/step Wall: 13623.1, 0.0025605/step, 3.41472 hours remaining, 208.156250 MB of memory in use. ENERGY: 5199000 631.3589 1772.3762 1717.2629 111.3428 -212116.5445 18131.8907 0.0000 0.0000 34386.3682 -155365.9446 298.2164 -189752.3128 -155274.0361 299.3717 -42.8767 -10.4911 563252.6549 3.8414 3.8349 PRESSURE: 5200000 -21.3767 -48.7165 14.7447 -48.7164 23.9229 42.2915 14.7449 42.2906 -205.361 GPRESSURE: 5200000 46.4925 -83.4822 44.277 1.12026 48.7404 14.7334 -17.2143 104.772 -187.706 PRESSAVG: 5200000 -2.94238 -10.8594 -15.7469 -10.8594 11.848 -14.4644 -15.747 -14.4644 5.72619 GPRESSAVG: 5200000 -2.68461 -10.6302 -15.8752 -11.3508 12.1033 -14.1707 -15.6279 -14.4785 5.26814 TIMING: 5200000 CPU: 13625.7, 0.00256107/step Wall: 13625.7, 0.00256107/step, 3.41476 hours remaining, 208.359375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5200000 587.2509 1774.3900 1716.5212 90.6818 -212306.4530 18276.9854 0.0000 0.0000 34140.0339 -155720.5898 296.0801 -189860.6237 -155631.6790 298.9282 -67.6048 -30.8245 563387.6761 4.8773 4.8956 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5200000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5200000 WRITING COORDINATES TO RESTART FILE AT STEP 5200000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5200000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 13629.7 LDB: ============== END OF LOAD BALANCING =============== 13629.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13629.7 LDB: ============= START OF LOAD BALANCING ============== 13630 LDB: Largest compute 5795 load 0.018033 is 15.1% of average load 0.119572 LDB: Average compute 0.001341 is 1.1% of average load 0.119572 LDB: TIME 13630 LOAD: AVG 0.119572 MAX 0.164913 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.762 MB LDB: TIME 13630 LOAD: AVG 0.119572 MAX 0.164913 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.969 MB LDB: TIME 13630 LOAD: AVG 0.119572 MAX 0.164913 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.969 MB LDB: ============== END OF LOAD BALANCING =============== 13630 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13630 PRESSURE: 5201000 -281.381 -95.8972 26.9923 -95.8979 -134.172 -75.2747 26.9925 -75.2754 142.916 GPRESSURE: 5201000 -208.245 -156.41 46.6537 -7.588 -148.741 -61.1911 -37.2819 -46.5197 169.257 PRESSAVG: 5201000 19.6419 -8.05646 -1.22681 -8.05646 -7.76504 -18.9054 -1.22679 -18.9054 -7.75627 GPRESSAVG: 5201000 19.6374 -8.33895 -1.56211 -7.40436 -7.9749 -19.109 -0.901966 -18.7237 -7.53981 TIMING: 5201000 CPU: 13628.4, 0.00265155/step Wall: 13628.4, 0.00265155/step, 3.53466 hours remaining, 208.621094 MB of memory in use. ENERGY: 5201000 621.8732 1822.3065 1740.2724 103.1349 -211949.1525 18044.6420 0.0000 0.0000 34398.8262 -155218.0973 298.3245 -189616.9235 -155122.3827 298.8371 -90.8791 -62.5766 561541.6910 1.3735 1.3742 PRESSURE: 5202000 -275.763 117.236 -21.3223 117.236 74.2618 10.0325 -21.3212 10.0307 -254.697 GPRESSURE: 5202000 -236.727 202.261 9.92367 60.2339 101.178 -80.6184 -12.2616 168.862 -224.824 PRESSAVG: 5202000 -47.6073 -6.99354 -2.74541 -6.99348 32.5247 2.54548 -2.74541 2.54545 9.41276 GPRESSAVG: 5202000 -47.651 -6.44344 -1.79307 -7.40827 32.8879 2.68089 -3.38473 2.53003 9.32854 TIMING: 5202000 CPU: 13630.9, 0.00256175/step Wall: 13630.9, 0.00256175/step, 3.41424 hours remaining, 208.933594 MB of memory in use. ENERGY: 5202000 624.0343 1836.3424 1708.5599 99.4564 -211938.5474 18139.9156 0.0000 0.0000 34454.7642 -155075.4745 298.8096 -189530.2387 -154980.3757 299.5218 -152.0660 -120.1242 564142.7790 -1.8900 -1.8115 PRESSURE: 5203000 9.00872 -1.47279 -12.604 -1.47243 -331.239 3.32423 -12.6044 3.32432 -7.40672 GPRESSURE: 5203000 37.3679 51.4284 -55.0203 16.1926 -282.221 35.8272 62.3381 60.4488 15.9931 PRESSAVG: 5203000 -7.15389 -17.3157 -27.7658 -17.3157 49.7339 26.151 -27.7658 26.151 -33.3137 GPRESSAVG: 5203000 -7.07327 -17.8245 -28.126 -16.8335 49.6772 25.9327 -27.8595 26.2048 -33.4919 TIMING: 5203000 CPU: 13633.5, 0.00256492/step Wall: 13633.5, 0.00256492/step, 3.41776 hours remaining, 208.933594 MB of memory in use. ENERGY: 5203000 614.7842 1751.1133 1761.9708 98.1131 -212222.4186 18161.6899 0.0000 0.0000 34642.1200 -155192.6273 300.4344 -189834.7473 -155095.5895 300.0896 -109.8791 -76.2868 562890.2335 3.0888 3.0373 PRESSURE: 5204000 222.425 28.2127 -4.01352 28.2113 -115.541 -36.3208 -4.01145 -36.3204 28.8103 GPRESSURE: 5204000 237.115 82.4561 -49.6042 -68.4524 -51.2791 -97.4692 3.37848 -59.7611 52.6921 PRESSAVG: 5204000 4.19024 -15.2626 -2.67905 -15.2626 -4.40411 22.3957 -2.67906 22.3958 18.4477 GPRESSAVG: 5204000 3.84138 -15.1997 -2.28883 -15.4041 -4.64339 22.3294 -2.71648 22.8197 18.9325 TIMING: 5204000 CPU: 13636, 0.00256633/step Wall: 13636, 0.00256633/step, 3.41893 hours remaining, 208.933594 MB of memory in use. ENERGY: 5204000 583.1732 1769.7793 1742.5479 117.7665 -212516.4477 18422.3072 0.0000 0.0000 34590.1089 -155290.7648 299.9834 -189880.8737 -155195.9142 299.5011 45.2313 79.5095 561330.6637 6.0779 6.0435 LDB: ============= START OF LOAD BALANCING ============== 13640 LDB: ============== END OF LOAD BALANCING =============== 13640 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13640 LDB: ============= START OF LOAD BALANCING ============== 13640.2 LDB: Largest compute 5837 load 0.018515 is 15.5% of average load 0.119550 LDB: Average compute 0.001335 is 1.1% of average load 0.119550 LDB: TIME 13640.2 LOAD: AVG 0.11955 MAX 0.167713 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.125 MB LDB: TIME 13640.2 LOAD: AVG 0.11955 MAX 0.167713 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.332 MB LDB: TIME 13640.2 LOAD: AVG 0.11955 MAX 0.167713 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.332 MB LDB: ============== END OF LOAD BALANCING =============== 13640.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13640.2 PRESSURE: 5205000 189.612 -61.3827 60.1168 -61.3826 124.117 -76.7279 60.1174 -76.7279 -163.105 GPRESSURE: 5205000 227.129 -47.9028 85.3862 -47.6108 124.553 -44.715 133.477 -181.427 -99.3868 PRESSAVG: 5205000 -8.26187 -22.5175 -0.980972 -22.5175 12.5751 13.0175 -0.980978 13.0175 0.918071 GPRESSAVG: 5205000 -8.06833 -22.0068 -1.28995 -22.8629 12.4489 13.0432 -0.776848 12.2236 0.900675 TIMING: 5205000 CPU: 13638.6, 0.00259439/step Wall: 13638.6, 0.00259439/step, 3.45558 hours remaining, 207.609375 MB of memory in use. ENERGY: 5205000 574.3936 1785.9626 1725.8506 96.7764 -212236.8714 18200.1634 0.0000 0.0000 34568.2071 -155285.5177 299.7934 -189853.7249 -155196.3454 298.9604 50.2080 84.0983 561069.7656 1.7438 1.7604 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5205000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5205000 WRITING COORDINATES TO RESTART FILE AT STEP 5205000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5205000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5206000 -100.427 -115.883 45.2031 -115.883 66.4639 -28.6154 45.2029 -28.616 -287.378 GPRESSURE: 5206000 -47.1188 -85.5805 85.4684 -129.692 116.278 -74.0684 -15.8391 -14.3117 -293.974 PRESSAVG: 5206000 26.7662 -25.0325 14.785 -25.0325 -4.42424 16.7158 14.785 16.7158 -20.7542 GPRESSAVG: 5206000 26.6988 -25.1514 15.0834 -24.5797 -4.17332 17.0966 14.7213 16.6265 -20.9081 TIMING: 5206000 CPU: 13641.3, 0.00262639/step Wall: 13641.3, 0.00262639/step, 3.49748 hours remaining, 207.800781 MB of memory in use. ENERGY: 5206000 638.4431 1741.1694 1731.5432 102.0086 -212190.7185 18179.1390 0.0000 0.0000 34452.5254 -155345.8898 298.7902 -189798.4152 -155252.7560 299.0994 -107.1136 -74.9380 563064.6944 0.5293 0.5391 PRESSURE: 5207000 -43.9936 122.002 59.3206 122.003 352.112 -116.919 59.3202 -116.919 149.993 GPRESSURE: 5207000 -5.01968 59.5634 52.519 133.557 393.557 -116.828 122.906 -218.673 168.38 PRESSAVG: 5207000 -12.559 5.89935 -5.81452 5.89936 -32.776 -15.5964 -5.81454 -15.5964 34.6243 GPRESSAVG: 5207000 -12.8536 5.6474 -6.33412 6.15197 -32.6509 -15.8873 -5.0993 -15.2285 34.6581 TIMING: 5207000 CPU: 13643.8, 0.00257241/step Wall: 13643.8, 0.00257241/step, 3.42488 hours remaining, 207.800781 MB of memory in use. ENERGY: 5207000 602.2680 1777.9111 1713.1944 108.5838 -212711.1734 18477.8822 0.0000 0.0000 34543.8986 -155487.4353 299.5826 -190031.3339 -155398.3362 298.5716 152.7038 185.6392 559776.2393 -3.5702 -3.6155 PRESSURE: 5208000 -128.261 -24.4429 -46.9052 -24.4418 55.6534 92.7169 -46.9061 92.718 -191.263 GPRESSURE: 5208000 -77.646 32.5416 -32.5353 26.2723 57.5434 161.847 -27.2598 -0.805388 -146.241 PRESSAVG: 5208000 -1.83375 -2.24805 0.20697 -2.24804 39.4053 3.1123 0.206978 3.11234 -16.5271 GPRESSAVG: 5208000 -1.73028 -2.32518 0.376126 -2.44983 39.3734 3.35526 -0.0730992 3.17957 -16.4528 TIMING: 5208000 CPU: 13646.4, 0.00258037/step Wall: 13646.4, 0.00258037/step, 3.43476 hours remaining, 207.800781 MB of memory in use. ENERGY: 5208000 601.3027 1801.6797 1723.3071 108.6540 -212423.5099 18230.3317 0.0000 0.0000 34370.9188 -155587.3160 298.0824 -189958.2348 -155491.0085 298.3983 -87.9568 -55.4478 562835.3651 7.0148 7.0634 LDB: ============= START OF LOAD BALANCING ============== 13650.3 LDB: ============== END OF LOAD BALANCING =============== 13650.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13650.4 LDB: ============= START OF LOAD BALANCING ============== 13650.6 LDB: Largest compute 5795 load 0.019812 is 16.6% of average load 0.119530 LDB: Average compute 0.001340 is 1.1% of average load 0.119530 LDB: TIME 13650.6 LOAD: AVG 0.11953 MAX 0.16804 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.234 MB LDB: TIME 13650.6 LOAD: AVG 0.11953 MAX 0.16804 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.434 MB LDB: TIME 13650.6 LOAD: AVG 0.11953 MAX 0.16804 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.434 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13650.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13650.6 PRESSURE: 5209000 -426.368 -71.6015 126.206 -71.6019 1.95784 45.4966 126.205 45.4966 -17.0482 GPRESSURE: 5209000 -391.799 -29.6944 119.243 -61.496 -7.18518 52.8178 120.888 29.372 60.0449 PRESSAVG: 5209000 -1.1278 -42.4198 23.5785 -42.4198 13.6694 19.9709 23.5786 19.9709 9.93467 GPRESSAVG: 5209000 -0.922755 -42.0924 23.549 -42.038 13.7975 19.8271 24.1672 20.0062 9.8116 TIMING: 5209000 CPU: 13649, 0.00259729/step Wall: 13649, 0.00259729/step, 3.45656 hours remaining, 207.539062 MB of memory in use. ENERGY: 5209000 574.7577 1805.2056 1733.7183 97.1904 -212232.4751 18046.1894 0.0000 0.0000 34647.4668 -155327.9469 300.4808 -189975.4137 -155234.5190 298.5612 -147.1528 -112.9799 562330.7507 7.4921 7.5621 PRESSURE: 5210000 -19.0232 132.376 37.2341 132.377 -129.536 -144.475 37.2331 -144.476 56.8742 GPRESSURE: 5210000 -9.39889 175.15 10.7948 96.8962 -42.2525 -109.927 -20.0087 -112.438 48.0503 PRESSAVG: 5210000 -19.6347 -0.362948 -32.6564 -0.362922 9.41654 -3.34118 -32.6564 -3.34118 -14.9905 GPRESSAVG: 5210000 -19.681 -0.918517 -33.0982 -0.771084 9.39129 -3.38598 -33.1126 -3.11265 -15.0381 TIMING: 5210000 CPU: 13651.6, 0.00257547/step Wall: 13651.6, 0.00257547/step, 3.4268 hours remaining, 207.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5210000 609.0869 1808.3972 1717.3774 100.2532 -212531.7137 18150.4790 0.0000 0.0000 34878.2267 -155267.8932 302.4821 -190146.1199 -155174.7065 299.3466 -30.5618 -1.2004 561706.5840 -8.4029 -8.4426 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5210000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5210000 WRITING COORDINATES TO RESTART FILE AT STEP 5210000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5210000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5211000 180.102 33.4375 -6.16205 33.4376 206.6 31.0167 -6.16238 31.0181 -193.219 GPRESSURE: 5211000 247.014 55.6634 5.43256 58.5619 160.659 88.7768 -6.94717 35.3915 -113.63 PRESSAVG: 5211000 -43.7377 3.20768 -5.21173 3.2077 42.2064 14.3929 -5.21173 14.3929 17.1973 GPRESSAVG: 5211000 -43.8 3.36171 -5.12904 3.28408 42.0821 14.2855 -5.38497 14.1161 17.5095 TIMING: 5211000 CPU: 13654.2, 0.00259144/step Wall: 13654.2, 0.00259144/step, 3.44734 hours remaining, 207.664062 MB of memory in use. ENERGY: 5211000 621.4950 1842.7004 1738.9304 91.2590 -212362.5293 18207.5632 0.0000 0.0000 34583.1796 -155277.4017 299.9233 -189860.5813 -155179.1608 299.7080 64.4942 98.0146 559033.7747 5.2220 5.2638 PRESSURE: 5212000 -0.85221 41.8434 5.17545 41.8437 83.7765 -118.376 5.17655 -118.375 -14.9764 GPRESSURE: 5212000 31.9834 -35.0231 39.8643 64.3675 86.5485 -115.48 10.3214 -121.999 60.5369 PRESSAVG: 5212000 -21.9993 3.22892 17.9986 3.2289 -3.63099 -8.7231 17.9986 -8.72306 21.5245 GPRESSAVG: 5212000 -22.1301 3.47942 18.3158 3.04479 -3.39413 -9.20177 17.9582 -8.27933 21.5488 TIMING: 5212000 CPU: 13656.8, 0.00256808/step Wall: 13656.8, 0.00256808/step, 3.41555 hours remaining, 207.664062 MB of memory in use. ENERGY: 5212000 615.1477 1863.7018 1713.7639 121.6553 -212322.9555 18147.8042 0.0000 0.0000 34502.5388 -155358.3437 299.2239 -189860.8825 -155274.4322 299.9587 22.6493 59.6896 560143.1554 -1.3686 -1.3251 LDB: ============= START OF LOAD BALANCING ============== 13660.7 LDB: ============== END OF LOAD BALANCING =============== 13660.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13660.7 LDB: ============= START OF LOAD BALANCING ============== 13660.9 LDB: Largest compute 5795 load 0.019167 is 16.0% of average load 0.119569 LDB: Average compute 0.001330 is 1.1% of average load 0.119569 LDB: TIME 13660.9 LOAD: AVG 0.119569 MAX 0.167075 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.688 MB LDB: TIME 13660.9 LOAD: AVG 0.119569 MAX 0.167075 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.723 MB LDB: TIME 13660.9 LOAD: AVG 0.119569 MAX 0.167075 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.723 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13660.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13660.9 PRESSURE: 5213000 -67.3234 -87.831 -79.1957 -87.8315 -58.7811 36.9973 -79.1956 36.9973 -186.765 GPRESSURE: 5213000 -41.1375 -85.1165 -133.382 -130.935 -34.2077 51.0655 -97.765 45.5595 -141.369 PRESSAVG: 5213000 1.42306 -23.3285 -8.18839 -23.3286 -12.6233 -2.69833 -8.18839 -2.69837 -9.80904 GPRESSAVG: 5213000 1.43392 -23.4669 -8.35509 -23.3736 -12.4658 -2.02339 -7.8945 -3.32003 -9.9598 TIMING: 5213000 CPU: 13659.3, 0.00258631/step Wall: 13659.3, 0.00258631/step, 3.43908 hours remaining, 207.609375 MB of memory in use. ENERGY: 5213000 627.6500 1829.8437 1728.6096 101.5081 -212590.6419 18320.0023 0.0000 0.0000 34538.8797 -155444.1485 299.5391 -189983.0282 -155346.4721 299.1583 -104.2897 -72.2380 563116.6007 -7.0031 -6.9972 PRESSURE: 5214000 49.1821 -159.091 171.181 -159.09 -86.2358 118.596 171.182 118.596 -46.7071 GPRESSURE: 5214000 30.9867 -286.621 218.054 -4.36036 0.597139 75.2313 99.6737 114.072 -20.0235 PRESSAVG: 5214000 8.90311 -14.8921 0.807765 -14.8921 6.62012 26.5519 0.807763 26.552 -25.7844 GPRESSAVG: 5214000 8.72867 -14.9452 0.381954 -14.7507 6.6586 26.0802 0.670542 26.6096 -25.9714 TIMING: 5214000 CPU: 13661.9, 0.00256764/step Wall: 13661.9, 0.00256764/step, 3.41354 hours remaining, 208.105469 MB of memory in use. ENERGY: 5214000 611.8495 1883.8659 1737.7972 89.2515 -212289.2939 18238.2019 0.0000 0.0000 34773.1409 -154955.1871 301.5707 -189728.3280 -154858.0110 300.2112 -27.9202 3.8535 562718.5014 -3.4204 -3.5281 PRESSURE: 5215000 -143.665 -193.491 -194.884 -193.491 -85.634 -138.705 -194.884 -138.707 170.683 GPRESSURE: 5215000 -95.1969 -89.7873 -166.097 -144.627 -86.3168 -50.8928 -116.106 -117.397 225.996 PRESSAVG: 5215000 -14.2463 8.97937 -7.65156 8.97935 11.8912 25.0503 -7.65153 25.0502 -19.6905 GPRESSAVG: 5215000 -14.2314 9.43421 -6.99933 8.76452 11.5945 25.0338 -7.292 25.5144 -19.469 TIMING: 5215000 CPU: 13664.5, 0.00256713/step Wall: 13664.5, 0.00256713/step, 3.41214 hours remaining, 208.105469 MB of memory in use. ENERGY: 5215000 596.8392 1804.3133 1728.3132 103.3766 -212407.2594 18202.4561 0.0000 0.0000 34491.0556 -155480.9053 299.1243 -189971.9610 -155388.1356 299.6602 -19.5386 14.8274 560762.8887 -7.3485 -7.3686 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5215000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5215000 WRITING COORDINATES TO RESTART FILE AT STEP 5215000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5215000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5216000 -44.302 25.0657 80.873 25.0654 85.8589 2.38079 80.8722 2.38162 -106.294 GPRESSURE: 5216000 39.8998 61.8817 87.0281 40.5999 72.9105 47.442 169.069 -25.5691 -67.8192 PRESSAVG: 5216000 28.2162 -16.1522 -1.60345 -16.1522 -7.44466 -16.5224 -1.60341 -16.5224 -1.48454 GPRESSAVG: 5216000 28.1863 -16.6154 -1.61944 -16.3188 -7.42878 -16.2594 -1.95095 -16.8739 -1.19772 TIMING: 5216000 CPU: 13667.2, 0.00269506/step Wall: 13667.2, 0.00269506/step, 3.58143 hours remaining, 208.105469 MB of memory in use. ENERGY: 5216000 641.8536 1794.1770 1743.7072 107.8047 -212779.2488 18422.2144 0.0000 0.0000 34635.6511 -155433.8409 300.3783 -190069.4920 -155336.9633 298.8332 -21.5791 14.9970 561329.3364 6.4290 6.5199 LDB: ============= START OF LOAD BALANCING ============== 13671.1 LDB: ============== END OF LOAD BALANCING =============== 13671.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13671.1 LDB: ============= START OF LOAD BALANCING ============== 13671.4 LDB: Largest compute 5795 load 0.019978 is 16.7% of average load 0.119711 LDB: Average compute 0.001335 is 1.1% of average load 0.119711 LDB: TIME 13671.4 LOAD: AVG 0.119711 MAX 0.164708 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.059 MB LDB: TIME 13671.4 LOAD: AVG 0.119711 MAX 0.164708 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.262 MB LDB: TIME 13671.4 LOAD: AVG 0.119711 MAX 0.164708 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.262 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13671.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13671.4 PRESSURE: 5217000 -68.3056 68.3441 51.0175 68.3444 294.076 122.516 51.0173 122.515 -117.012 GPRESSURE: 5217000 -7.45403 96.9763 -18.8143 -10.5352 315.562 138.607 99.5021 76.2938 -98.2573 PRESSAVG: 5217000 -2.22605 -16.2415 16.8905 -16.2415 -13.2468 5.91651 16.8906 5.91652 7.20627 GPRESSAVG: 5217000 -2.31887 -16.3781 17.2286 -16.0885 -13.3989 5.75 17.0394 5.94485 7.25525 TIMING: 5217000 CPU: 13669.8, 0.00258554/step Wall: 13669.8, 0.00258554/step, 3.43518 hours remaining, 208.726562 MB of memory in use. ENERGY: 5217000 595.4421 1874.4453 1741.2737 105.9012 -212612.9817 18405.3020 0.0000 0.0000 34459.1850 -155431.4323 298.8479 -189890.6174 -155339.3491 299.1645 36.2528 69.9503 561421.5602 -2.7555 -2.8209 PRESSURE: 5218000 20.9749 -154.009 120.203 -154.009 42.8227 72.2783 120.203 72.2783 -182.794 GPRESSURE: 5218000 66.2105 -140.977 160.033 -156.342 37.2568 53.1687 111.584 -5.74918 -121.64 PRESSAVG: 5218000 -24.4536 2.8763 1.59589 2.87631 15.9919 -10.985 1.5959 -10.985 -8.15002 GPRESSAVG: 5218000 -24.187 2.69358 1.38372 3.14657 16.2376 -10.644 1.57919 -10.7686 -8.5383 TIMING: 5218000 CPU: 13672.3, 0.00256045/step Wall: 13672.3, 0.00256045/step, 3.40113 hours remaining, 208.726562 MB of memory in use. ENERGY: 5218000 599.4212 1787.3401 1758.6673 107.2676 -212461.2072 18047.7631 0.0000 0.0000 34621.7966 -155538.9513 300.2582 -190160.7479 -155451.2056 299.1018 -39.6656 -6.0576 559998.8410 -5.5372 -5.4959 PRESSURE: 5219000 -14.3458 -134.209 -47.7578 -134.209 108.685 -85.5069 -47.758 -85.5072 -85.7669 GPRESSURE: 5219000 -8.94942 -125.491 -126.487 -118.841 127.176 -76.6871 -24.1064 -103.354 -3.24471 PRESSAVG: 5219000 16.5639 1.77953 19.1291 1.77949 -12.9855 -2.6726 19.1292 -2.6726 -0.393208 GPRESSAVG: 5219000 16.3498 2.34705 18.7192 1.44426 -13.1159 -2.99715 19.0748 -2.63042 -0.27164 TIMING: 5219000 CPU: 13674.9, 0.00256849/step Wall: 13674.9, 0.00256849/step, 3.41109 hours remaining, 208.726562 MB of memory in use. ENERGY: 5219000 561.3607 1744.6173 1750.0308 102.1823 -212012.2816 18059.9865 0.0000 0.0000 34532.7505 -155261.3537 299.4859 -189794.1042 -155161.5006 298.8531 2.8576 38.3272 562505.0551 1.0617 0.9874 PRESSURE: 5220000 29.286 120.614 -94.8511 120.615 -55.4455 16.4741 -94.8508 16.4736 92.0172 GPRESSURE: 5220000 8.44247 156.592 45.6368 37.2031 -21.5034 4.32278 -159.88 -51.4082 175.618 PRESSAVG: 5220000 57.1522 26.0443 -2.29604 26.0443 -54.6122 11.9553 -2.29602 11.9552 0.917696 GPRESSAVG: 5220000 57.1519 25.5677 -1.7913 26.1784 -54.8245 12.389 -2.11645 11.6622 0.953471 TIMING: 5220000 CPU: 13677.4, 0.00256452/step Wall: 13677.4, 0.00256452/step, 3.40511 hours remaining, 208.726562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5220000 599.0709 1776.5958 1736.1919 95.0425 -212312.2825 18350.2561 0.0000 0.0000 34559.8431 -155195.2820 299.7209 -189755.1252 -155107.7542 299.2756 21.9526 54.1857 561287.4276 1.1526 1.0936 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5220000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5220000 WRITING COORDINATES TO RESTART FILE AT STEP 5220000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5220000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 13681.7 LDB: ============== END OF LOAD BALANCING =============== 13681.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13681.7 LDB: ============= START OF LOAD BALANCING ============== 13682 LDB: Largest compute 5795 load 0.020022 is 16.7% of average load 0.119632 LDB: Average compute 0.001327 is 1.1% of average load 0.119632 LDB: TIME 13682 LOAD: AVG 0.119632 MAX 0.164259 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.145 MB LDB: TIME 13682 LOAD: AVG 0.119632 MAX 0.164259 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.348 MB LDB: TIME 13682 LOAD: AVG 0.119632 MAX 0.164259 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.348 MB LDB: ============== END OF LOAD BALANCING =============== 13682 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13682 PRESSURE: 5221000 187.483 187.147 7.02322 187.147 7.6969 23.6893 7.02408 23.6889 -18.5477 GPRESSURE: 5221000 206.028 154.536 -55.5914 236.74 88.8457 18.221 -34.7148 30.9043 -35.7287 PRESSAVG: 5221000 20.6567 -12.7299 -10.5158 -12.7299 -11.7636 18.1934 -10.5158 18.1934 -14.4895 GPRESSAVG: 5221000 20.6595 -12.2107 -10.8146 -12.6059 -11.7998 18.1091 -10.2072 18.2559 -14.3555 TIMING: 5221000 CPU: 13680.4, 0.00291591/step Wall: 13680.4, 0.00291591/step, 3.87087 hours remaining, 208.375000 MB of memory in use. ENERGY: 5221000 611.1073 1795.4128 1731.0950 88.6793 -212326.3267 18289.7420 0.0000 0.0000 34710.9715 -155099.3189 301.0315 -189810.2903 -155011.0429 299.7336 58.8773 86.3817 562003.6777 -1.8655 -1.8319 PRESSURE: 5222000 7.57189 16.9726 -22.5091 16.9716 -37.9232 33.3337 -22.5099 33.333 19.5802 GPRESSURE: 5222000 115.28 48.4509 65.3945 47.8048 -71.6412 33.6741 -103.479 99.7457 44.3538 PRESSAVG: 5222000 15.8076 25.5146 9.39369 25.5146 15.8577 13.8752 9.39368 13.8752 -18.2575 GPRESSAVG: 5222000 15.7219 25.0573 9.86882 25.5399 16.0325 12.987 8.87825 14.4446 -18.5331 TIMING: 5222000 CPU: 13682.9, 0.0025747/step Wall: 13682.9, 0.0025747/step, 3.4172 hours remaining, 208.375000 MB of memory in use. ENERGY: 5222000 598.9163 1757.5991 1731.5756 97.7277 -212273.4633 18233.7866 0.0000 0.0000 34474.4739 -155379.3839 298.9805 -189853.8578 -155289.6332 299.1708 -3.5904 29.3309 561088.2166 4.4693 4.4071 PRESSURE: 5223000 -121.919 -145.955 95.7585 -145.955 -30.4329 8.55074 95.7577 8.55138 12.6615 GPRESSURE: 5223000 -46.3561 -152.518 162.059 -136.522 19.1204 -36.6132 57.1056 38.9794 -12.1712 PRESSAVG: 5223000 -19.3189 -7.73969 5.09264 -7.73973 10.7278 -6.71388 5.09263 -6.71388 4.22189 GPRESSAVG: 5223000 -19.3613 -8.23799 5.09651 -7.1108 11.0487 -6.14244 5.02457 -6.83008 4.19566 TIMING: 5223000 CPU: 13685.5, 0.00257412/step Wall: 13685.5, 0.00257412/step, 3.41572 hours remaining, 208.375000 MB of memory in use. ENERGY: 5223000 629.5966 1717.1388 1705.3849 95.9929 -212356.1654 18460.6915 0.0000 0.0000 34346.8969 -155400.4639 297.8741 -189747.3608 -155315.4646 298.5430 -46.5636 -13.1356 562145.1068 -1.4564 -1.3723 PRESSURE: 5224000 -58.4601 -99.1634 -174.504 -99.1634 43.5491 5.21145 -174.505 5.21115 -108.796 GPRESSURE: 5224000 -26.9372 -9.08989 -188.13 -79.6607 101.969 13.8922 -139.113 -3.65929 -106.481 PRESSAVG: 5224000 46.1425 31.0933 -3.88773 31.0933 -41.9683 15.786 -3.88775 15.786 -4.62669 GPRESSAVG: 5224000 46.4089 32.0448 -4.20902 30.6591 -42.2523 15.9201 -3.88464 16.2374 -4.62223 TIMING: 5224000 CPU: 13688.1, 0.00256957/step Wall: 13688.1, 0.00256957/step, 3.40896 hours remaining, 208.375000 MB of memory in use. ENERGY: 5224000 577.1125 1726.9361 1749.0274 102.0998 -212034.3741 18336.0175 0.0000 0.0000 34418.2556 -155124.9251 298.4930 -189543.1808 -155026.6687 299.4220 -41.2355 -10.4829 562079.2333 -0.1508 -0.1552 LDB: ============= START OF LOAD BALANCING ============== 13692 LDB: ============== END OF LOAD BALANCING =============== 13692 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13692 LDB: ============= START OF LOAD BALANCING ============== 13692.3 LDB: Largest compute 5837 load 0.021757 is 18.2% of average load 0.119620 LDB: Average compute 0.001334 is 1.1% of average load 0.119620 LDB: TIME 13692.3 LOAD: AVG 0.11962 MAX 0.165357 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.32 MB LDB: TIME 13692.3 LOAD: AVG 0.11962 MAX 0.165357 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.32 MB LDB: TIME 13692.3 LOAD: AVG 0.11962 MAX 0.165357 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.32 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13692.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13692.3 PRESSURE: 5225000 -41.1799 4.06612 -131.936 4.06715 156.033 5.88502 -131.936 5.88467 -140.181 GPRESSURE: 5225000 52.5306 -23.4382 -130.218 6.44282 105.142 -123.061 -150.8 101.617 -91.4845 PRESSAVG: 5225000 -3.02558 26.598 -13.2421 26.598 3.15019 -16.7427 -13.2421 -16.7428 -0.840354 GPRESSAVG: 5225000 -3.03073 26.3433 -13.0998 26.9558 2.98242 -17.3214 -12.9315 -17.3085 -0.842795 TIMING: 5225000 CPU: 13690.7, 0.00257538/step Wall: 13690.7, 0.00257538/step, 3.41596 hours remaining, 208.835938 MB of memory in use. ENERGY: 5225000 579.1619 1839.9177 1724.1718 110.1471 -211849.8300 18070.9136 0.0000 0.0000 34351.7059 -155173.8119 297.9158 -189525.5178 -155080.5833 299.4554 -8.4427 22.0627 563353.7273 -0.2386 -0.2970 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5225000 WRITING VELOCITIES TO RESTART FILE AT STEP 5225000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5225000 WRITING COORDINATES TO RESTART FILE AT STEP 5225000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5226000 50.1692 61.5804 45.5611 61.582 151.576 157.025 45.5615 157.026 136.363 GPRESSURE: 5226000 117.353 60.4981 28.7418 -9.40503 127.199 156.849 4.17614 132.9 209.652 PRESSAVG: 5226000 -5.77479 24.1276 -9.80289 24.1275 -28.3352 4.44943 -9.80288 4.44947 18.8345 GPRESSAVG: 5226000 -5.90717 23.936 -9.9769 23.9662 -28.3775 4.82141 -10.0193 4.26663 19.0759 TIMING: 5226000 CPU: 13693.2, 0.00258032/step Wall: 13693.2, 0.00258032/step, 3.42179 hours remaining, 209.164062 MB of memory in use. ENERGY: 5226000 578.3715 1857.8189 1717.0653 108.8417 -212072.3502 18177.6538 0.0000 0.0000 34616.4176 -155016.1815 300.2115 -189632.5991 -154931.8589 299.7990 112.7028 151.4014 562249.0697 -5.0918 -5.0696 PRESSURE: 5227000 300.48 -58.5935 54.346 -58.5935 -223.991 -146.889 54.3461 -146.889 132.721 GPRESSURE: 5227000 302.922 -1.17195 57.8553 -32.5048 -151.041 -258.26 -34.5449 -98.1288 146.734 PRESSAVG: 5227000 21.1817 22.7075 17.0064 22.7074 8.6089 -24.4148 17.0064 -24.4148 -21.4416 GPRESSAVG: 5227000 21.2406 22.8262 17.2955 22.6112 8.54093 -24.5806 16.8275 -24.661 -21.4038 TIMING: 5227000 CPU: 13695.8, 0.00256183/step Wall: 13695.8, 0.00256183/step, 3.39655 hours remaining, 209.164062 MB of memory in use. ENERGY: 5227000 617.9781 1817.2340 1739.3296 94.7454 -212710.9197 18497.2028 0.0000 0.0000 34489.1071 -155455.3227 299.1074 -189944.4297 -155368.3704 299.2980 69.7365 99.5383 560462.5807 2.7830 2.7926 PRESSURE: 5228000 168.29 -40.3802 -111.454 -40.3808 92.324 75.5508 -111.454 75.5513 -69.6082 GPRESSURE: 5228000 172.389 -7.0746 -71.5022 -34.4646 167.902 69.0759 -92.8149 40.4798 -47.5407 PRESSAVG: 5228000 25.7558 0.614321 -8.34753 0.614314 8.69003 -8.10255 -8.34751 -8.10255 -21.6765 GPRESSAVG: 5228000 25.787 0.551671 -8.73629 0.50571 8.60098 -7.99581 -8.22412 -7.76098 -21.5965 TIMING: 5228000 CPU: 13698.4, 0.00256959/step Wall: 13698.4, 0.00256959/step, 3.40613 hours remaining, 209.359375 MB of memory in use. ENERGY: 5228000 589.1920 1790.7562 1728.7866 101.8447 -212389.5439 18395.1244 0.0000 0.0000 34442.6690 -155341.1711 298.7047 -189783.8400 -155246.9718 298.9531 63.6685 97.5833 562221.9820 4.2564 4.2638 LDB: ============= START OF LOAD BALANCING ============== 13702.3 LDB: ============== END OF LOAD BALANCING =============== 13702.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13702.3 LDB: ============= START OF LOAD BALANCING ============== 13702.5 LDB: Largest compute 5837 load 0.022103 is 18.5% of average load 0.119533 LDB: Average compute 0.001341 is 1.1% of average load 0.119533 LDB: TIME 13702.6 LOAD: AVG 0.119533 MAX 0.16599 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.098 MB LDB: TIME 13702.6 LOAD: AVG 0.119533 MAX 0.16599 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.098 MB LDB: TIME 13702.6 LOAD: AVG 0.119533 MAX 0.16599 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.098 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13702.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13702.6 PRESSURE: 5229000 0.833215 2.98347 146.303 2.98342 -178.172 -26.2772 146.302 -26.2777 -193.356 GPRESSURE: 5229000 1.71248 -35.8835 197.402 20.3503 -115.114 35.9272 128.458 -29.5451 -136.06 PRESSAVG: 5229000 15.9036 -4.96085 12.8745 -4.96084 14.7395 -4.27302 12.8746 -4.27302 -23.2404 GPRESSAVG: 5229000 16.0461 -5.22059 13.2093 -4.89245 14.6637 -4.36415 12.9123 -4.36535 -23.3302 TIMING: 5229000 CPU: 13700.9, 0.00257708/step Wall: 13700.9, 0.00257708/step, 3.41535 hours remaining, 209.093750 MB of memory in use. ENERGY: 5229000 622.1830 1842.7197 1738.7622 104.4252 -212376.9601 18204.8181 0.0000 0.0000 34471.2070 -155392.8448 298.9522 -189864.0518 -155302.3164 299.0198 -123.5648 -83.1539 562211.9739 2.4676 2.4599 PRESSURE: 5230000 37.2529 -72.7641 -16.649 -72.7641 -139.152 -20.4398 -16.6487 -20.4388 -172.645 GPRESSURE: 5230000 79.1231 -87.7632 -19.4536 -14.6216 -142.294 -44.4899 -27.8918 36.3026 -109.094 PRESSAVG: 5230000 0.172932 5.05818 24.2558 5.05819 6.17296 -11.5147 24.2558 -11.5147 -20.2139 GPRESSAVG: 5230000 -0.0791272 4.75292 24.0538 5.23592 6.39834 -10.9927 24.114 -11.7458 -20.3481 TIMING: 5230000 CPU: 13703.5, 0.00256773/step Wall: 13703.5, 0.00256773/step, 3.40224 hours remaining, 209.164062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5230000 560.6898 1833.9462 1711.3817 94.5467 -211811.1314 17935.5695 0.0000 0.0000 34462.8014 -155212.1960 298.8793 -189674.9975 -155113.5647 299.3446 -91.5147 -57.4214 561504.0728 -4.6227 -4.6763 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5230000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5230000 WRITING COORDINATES TO RESTART FILE AT STEP 5230000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5230000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5231000 -123.472 -112.153 122.201 -112.155 19.0801 87.2216 122.201 87.2213 -8.64244 GPRESSURE: 5231000 -107.742 -96.9312 75.5839 -56.1511 -24.8772 131.54 8.68994 164.343 105.26 PRESSAVG: 5231000 -13.3052 42.1229 -7.32867 42.1229 -9.68715 15.4679 -7.32868 15.4679 14.7008 GPRESSAVG: 5231000 -13.5633 42.3563 -6.71004 42.2208 -9.85432 15.0565 -7.15862 15.6306 14.8835 TIMING: 5231000 CPU: 13706.3, 0.00273976/step Wall: 13706.3, 0.00273976/step, 3.62943 hours remaining, 209.164062 MB of memory in use. ENERGY: 5231000 586.1045 1795.9648 1726.4199 110.5851 -211930.0855 18142.5767 0.0000 0.0000 34534.4712 -155033.9634 299.5008 -189568.4346 -154939.1902 299.6322 -37.6780 -9.1196 562452.6601 -2.7639 -2.8447 PRESSURE: 5232000 -18.5299 -164.363 128.566 -164.364 71.6308 -33.2559 128.566 -33.2569 77.5971 GPRESSURE: 5232000 13.5008 -109.157 103.385 -115.165 127.012 -2.15726 164.719 -23.3806 88.0917 PRESSAVG: 5232000 24.7952 7.42987 -3.9812 7.42989 -14.4917 -3.18705 -3.98119 -3.18705 -9.7027 GPRESSAVG: 5232000 24.629 7.2764 -4.26455 7.59587 -14.1826 -3.03457 -3.83989 -3.22903 -9.81753 TIMING: 5232000 CPU: 13708.8, 0.00256653/step Wall: 13708.8, 0.00256653/step, 3.39923 hours remaining, 209.164062 MB of memory in use. ENERGY: 5232000 589.1423 1802.1140 1753.9788 112.0937 -212242.1666 18400.1888 0.0000 0.0000 34523.5660 -155061.0831 299.4063 -189584.6490 -154964.0434 300.2943 43.5660 76.2016 563100.4438 0.2003 0.2096 LDB: ============= START OF LOAD BALANCING ============== 13712.7 LDB: ============== END OF LOAD BALANCING =============== 13712.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13712.7 LDB: ============= START OF LOAD BALANCING ============== 13713 LDB: Largest compute 5837 load 0.023832 is 19.9% of average load 0.119687 LDB: Average compute 0.001342 is 1.1% of average load 0.119687 LDB: TIME 13713 LOAD: AVG 0.119687 MAX 0.166056 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.18 MB LDB: TIME 13713 LOAD: AVG 0.119687 MAX 0.166056 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.254 MB LDB: TIME 13713 LOAD: AVG 0.119687 MAX 0.166056 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.254 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13713 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13713 PRESSURE: 5233000 -153.409 117.097 -76.4477 117.1 -252.751 141.367 -76.4475 141.367 -187.921 GPRESSURE: 5233000 -126.166 46.6884 -101.309 188.244 -251.16 103.905 -94.1273 99.1164 -123.312 PRESSAVG: 5233000 -24.7971 3.09473 2.7065 3.09476 6.81214 -4.5184 2.70653 -4.51835 25.9966 GPRESSAVG: 5233000 -24.8903 3.07291 2.44927 3.00135 6.52981 -4.64523 3.1204 -4.92746 26.2821 TIMING: 5233000 CPU: 13711.4, 0.00258316/step Wall: 13711.4, 0.00258316/step, 3.42053 hours remaining, 208.675781 MB of memory in use. ENERGY: 5233000 597.4806 1789.7450 1760.5850 100.3641 -211763.3913 17943.1261 0.0000 0.0000 34463.1342 -155108.9564 298.8822 -189572.0906 -155008.0509 300.0395 -198.0272 -166.8792 564139.6327 2.6705 2.6405 PRESSURE: 5234000 117.007 106.677 100.983 106.678 149.603 45.8726 100.983 45.873 -114.242 GPRESSURE: 5234000 151.666 45.8319 15.7106 149.886 189.295 75.5566 153.548 -11.1068 -81.914 PRESSAVG: 5234000 5.89954 13.9248 -11.2352 13.9248 4.32361 3.14749 -11.2352 3.14745 4.50091 GPRESSAVG: 5234000 5.65698 14.0538 -11.0184 13.3729 4.29016 3.1552 -11.4207 3.32093 4.52564 TIMING: 5234000 CPU: 13714, 0.00257598/step Wall: 13714, 0.00257598/step, 3.41031 hours remaining, 208.675781 MB of memory in use. ENERGY: 5234000 598.8225 1845.2651 1726.8091 105.2053 -212252.8805 18317.5622 0.0000 0.0000 34467.3399 -155191.8763 298.9186 -189659.2162 -155103.2962 299.3996 50.7894 86.3490 562191.2239 4.9080 4.8243 PRESSURE: 5235000 30.3 -22.826 10.4645 -22.8256 -211.126 25.0814 10.4639 25.08 0.45832 GPRESSURE: 5235000 95.1995 -134.116 -19.6575 26.6755 -168.152 -7.38454 77.7938 3.48475 -7.79068 PRESSAVG: 5235000 16.4242 26.9826 -33.2491 26.9826 37.2675 14.4311 -33.2491 14.4311 -59.6475 GPRESSAVG: 5235000 16.4978 26.6873 -33.0608 27.4043 37.4142 14.1073 -33.0807 14.851 -59.9336 TIMING: 5235000 CPU: 13716.5, 0.00256992/step Wall: 13716.5, 0.00256992/step, 3.40158 hours remaining, 208.675781 MB of memory in use. ENERGY: 5235000 626.3161 1791.2975 1728.5197 103.3486 -212175.5284 18091.2710 0.0000 0.0000 34503.3808 -155331.3948 299.2312 -189834.7756 -155238.6106 299.8571 -60.1225 -26.9143 563116.0148 -1.9853 -2.0072 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5235000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5235000 WRITING COORDINATES TO RESTART FILE AT STEP 5235000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5235000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5236000 -263.905 -100.857 -30.5075 -100.857 -18.948 -103.373 -30.5082 -103.372 -164.834 GPRESSURE: 5236000 -227.427 -104.005 -58.7801 -64.7939 -26.7138 -74.7736 -9.56178 -90.7277 -102.806 PRESSAVG: 5236000 -9.95778 -4.41418 -14.6781 -4.41415 14.0978 26.3694 -14.6781 26.3694 3.11341 GPRESSAVG: 5236000 -9.95121 -4.28306 -15.3528 -4.08612 14.3019 26.7852 -14.4701 26.2239 3.11512 TIMING: 5236000 CPU: 13719.2, 0.00265846/step Wall: 13719.2, 0.00265846/step, 3.51803 hours remaining, 208.675781 MB of memory in use. ENERGY: 5236000 568.4612 1827.2576 1733.5548 101.6404 -211938.1017 17906.5696 0.0000 0.0000 34306.6191 -155493.9992 297.5248 -189800.6182 -155403.1192 298.6600 -149.2291 -118.9820 561727.1867 2.4178 2.4886 LDB: ============= START OF LOAD BALANCING ============== 13723.1 LDB: ============== END OF LOAD BALANCING =============== 13723.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13723.1 LDB: ============= START OF LOAD BALANCING ============== 13723.4 LDB: Largest compute 5837 load 0.022470 is 18.8% of average load 0.119657 LDB: Average compute 0.001337 is 1.1% of average load 0.119657 LDB: TIME 13723.4 LOAD: AVG 0.119657 MAX 0.163129 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.395 MB LDB: TIME 13723.4 LOAD: AVG 0.119657 MAX 0.163129 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.414 MB LDB: TIME 13723.4 LOAD: AVG 0.119657 MAX 0.163129 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.414 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13723.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13723.4 PRESSURE: 5237000 -116.737 121.289 102.137 121.289 -115.75 50.0067 102.136 50.0086 -98.5742 GPRESSURE: 5237000 -103.146 107.33 110.345 149.662 -83.0662 83.8475 41.7506 -27.0914 -34.8435 PRESSAVG: 5237000 -21.9248 -9.74731 5.01284 -9.74727 13.042 -32.3982 5.01282 -32.3981 6.87894 GPRESSAVG: 5237000 -21.5416 -9.69934 5.2906 -9.95638 12.8982 -32.8187 4.34532 -32.5731 6.72896 TIMING: 5237000 CPU: 13721.8, 0.00258294/step Wall: 13721.8, 0.00258294/step, 3.41738 hours remaining, 209.406250 MB of memory in use. ENERGY: 5237000 628.4091 1794.2903 1730.1144 94.0604 -212341.4828 18207.6624 0.0000 0.0000 34383.9994 -155502.9467 298.1959 -189886.9462 -155406.7842 298.9077 -110.3537 -73.6853 562906.7456 -0.6680 -0.6381 PRESSURE: 5238000 -249.979 -22.5134 -55.4523 -22.5141 -61.3365 -79.0256 -55.4535 -79.026 -99.9955 GPRESSURE: 5238000 -206.087 -20.812 -8.95096 4.21849 -78.1544 -161.815 -15.1237 -93.8213 -10.6741 PRESSAVG: 5238000 17.6846 18.1914 -15.9675 18.1914 -43.9796 -21.2945 -15.9675 -21.2945 38.0397 GPRESSAVG: 5238000 17.3983 18.1156 -15.2624 18.3332 -43.6189 -21.0401 -15.6139 -21.0573 38.0213 TIMING: 5238000 CPU: 13724.4, 0.00256873/step Wall: 13724.4, 0.00256873/step, 3.39786 hours remaining, 209.832031 MB of memory in use. ENERGY: 5238000 622.7081 1793.8902 1721.3696 110.3455 -212291.6279 18324.0234 0.0000 0.0000 34503.9066 -155215.3845 299.2358 -189719.2911 -155136.1628 299.0486 -137.1037 -98.3051 563703.0506 3.9149 3.9335 PRESSURE: 5239000 -38.5211 -33.5318 -87.9551 -33.5322 -113.365 30.9672 -87.9554 30.9652 37.3433 GPRESSURE: 5239000 -25.168 0.529201 -175.282 -38.8871 -74.1439 -39.3137 -43.4912 140.402 97.2965 PRESSAVG: 5239000 -4.10847 3.78109 -14.9177 3.78115 4.76726 -3.29216 -14.9177 -3.29217 -10.1087 GPRESSAVG: 5239000 -4.05715 4.22691 -15.4973 3.52649 4.64868 -3.2144 -14.9925 -3.03371 -10.0124 TIMING: 5239000 CPU: 13726.9, 0.00257211/step Wall: 13726.9, 0.00257211/step, 3.40162 hours remaining, 209.976562 MB of memory in use. ENERGY: 5239000 604.3884 1796.7440 1716.1986 97.2454 -212149.0198 18151.5353 0.0000 0.0000 34470.7675 -155312.1407 298.9484 -189782.9082 -155217.0985 299.4542 -38.1808 -0.6718 561766.7752 -3.1500 -3.1403 PRESSURE: 5240000 -75.2346 -50.3149 17.7313 -50.3157 126.112 -97.7981 17.7316 -97.7976 23.7703 GPRESSURE: 5240000 23.4283 -70.7145 135.888 -63.0441 156.953 -27.9925 -148.701 -74.6203 2.12416 PRESSAVG: 5240000 -5.9468 -20.5053 -20.8755 -20.5053 -12.1119 7.32481 -20.8755 7.3248 13.1458 GPRESSAVG: 5240000 -5.83315 -20.9921 -20.9176 -20.5033 -12.215 7.30633 -20.9118 7.16993 13.2994 TIMING: 5240000 CPU: 13729.5, 0.00257131/step Wall: 13729.5, 0.00257131/step, 3.39984 hours remaining, 209.976562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5240000 601.6981 1746.5641 1729.6485 126.7084 -212493.1706 18340.2968 0.0000 0.0000 34490.2853 -155457.9695 299.1176 -189948.2547 -155356.3894 299.2724 24.8827 60.8352 562418.0474 -1.6376 -1.5829 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5240000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5240000 WRITING COORDINATES TO RESTART FILE AT STEP 5240000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5240000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 13733.4 LDB: ============== END OF LOAD BALANCING =============== 13733.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13733.4 LDB: ============= START OF LOAD BALANCING ============== 13733.7 LDB: Largest compute 5837 load 0.022125 is 18.5% of average load 0.119587 LDB: Average compute 0.001336 is 1.1% of average load 0.119587 LDB: TIME 13733.7 LOAD: AVG 0.119587 MAX 0.166631 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.664 MB LDB: TIME 13733.7 LOAD: AVG 0.119587 MAX 0.166631 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.797 MB LDB: TIME 13733.7 LOAD: AVG 0.119587 MAX 0.166631 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.797 MB LDB: ============== END OF LOAD BALANCING =============== 13733.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13733.7 PRESSURE: 5241000 162.594 48.0871 -111.981 48.0881 125.391 -118.183 -111.98 -118.182 212.89 GPRESSURE: 5241000 129.31 112.812 -76.956 40.185 164.694 -46.0009 -124.523 -86.7255 304.211 PRESSAVG: 5241000 25.216 3.684 -30.8983 3.68396 -0.809127 10.4362 -30.8983 10.4362 -14.4889 GPRESSAVG: 5241000 25.0263 3.75905 -30.851 3.74733 -0.991061 10.315 -31.3557 10.1865 -14.3404 TIMING: 5241000 CPU: 13732.1, 0.00259812/step Wall: 13732.1, 0.00259812/step, 3.43457 hours remaining, 208.894531 MB of memory in use. ENERGY: 5241000 597.7605 1746.4075 1721.6332 99.0557 -212539.0484 18618.1439 0.0000 0.0000 34321.9088 -155434.1388 297.6574 -189756.0476 -155341.6029 298.8452 166.9582 199.4048 561204.1053 3.3060 3.2316 PRESSURE: 5242000 7.40262 -55.92 58.8716 -55.9195 -142.021 -72.4042 58.8716 -72.404 35.6628 GPRESSURE: 5242000 34.4003 -36.7235 62.3444 -6.43561 -56.7448 -59.1048 -21.2895 2.99053 22.7135 PRESSAVG: 5242000 -8.88398 13.1302 -8.88182 13.1302 -10.8296 0.483504 -8.88181 0.483573 2.29216 GPRESSAVG: 5242000 -8.89335 13.3157 -9.02954 13.3361 -10.3512 0.043815 -8.74356 0.825031 2.02395 TIMING: 5242000 CPU: 13734.7, 0.00255855/step Wall: 13734.7, 0.00255855/step, 3.38155 hours remaining, 209.097656 MB of memory in use. ENERGY: 5242000 607.8397 1789.6914 1734.6546 104.3069 -212213.9055 18255.6635 0.0000 0.0000 34525.5594 -155196.1899 299.4236 -189721.7493 -155109.1529 299.4948 -32.9853 0.1230 561813.8225 -5.8071 -5.7402 PRESSURE: 5243000 138.462 83.6714 5.12453 83.6713 -40.7294 -71.6488 5.12461 -71.6493 64.3338 GPRESSURE: 5243000 152.964 43.1359 41.1874 93.1779 44.697 29.1912 5.75379 -50.7269 62.2905 PRESSAVG: 5243000 -14.7108 18.1507 4.7312 18.1508 2.91533 2.56333 4.73122 2.56327 15.4 GPRESSAVG: 5243000 -14.4607 17.6414 5.05672 18.0517 2.99736 2.94753 4.61432 1.99498 15.1091 TIMING: 5243000 CPU: 13737.2, 0.0025653/step Wall: 13737.2, 0.0025653/step, 3.38976 hours remaining, 209.152344 MB of memory in use. ENERGY: 5243000 600.1626 1876.1120 1740.7556 99.7974 -212460.9203 18399.1174 0.0000 0.0000 34601.4939 -155143.4814 300.0821 -189744.9753 -155057.0515 299.5693 54.0222 86.6504 563002.0391 1.2015 1.2152 PRESSURE: 5244000 -42.6676 -10.0393 -194.747 -10.0394 11.2463 58.9617 -194.747 58.9621 -147.596 GPRESSURE: 5244000 -26.4869 -42.4818 -146.807 44.0551 63.8741 49.912 -256.141 108.41 -130.491 PRESSAVG: 5244000 11.6886 35.6629 -12.3499 35.6629 21.6142 -4.72722 -12.3499 -4.72722 -21.0077 GPRESSAVG: 5244000 11.7235 36.0345 -11.9643 35.6397 21.3806 -4.47396 -12.2285 -4.36547 -20.7432 TIMING: 5244000 CPU: 13739.8, 0.00256911/step Wall: 13739.8, 0.00256911/step, 3.39409 hours remaining, 209.152344 MB of memory in use. ENERGY: 5244000 601.4420 1852.7364 1715.9139 97.3106 -211850.7889 18123.6052 0.0000 0.0000 34486.8378 -154972.9430 299.0877 -189459.7808 -154890.0861 299.7697 -59.6724 -31.0345 564907.9090 4.0984 4.1203 LDB: ============= START OF LOAD BALANCING ============== 13743.7 LDB: ============== END OF LOAD BALANCING =============== 13743.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13743.7 LDB: ============= START OF LOAD BALANCING ============== 13744 LDB: Largest compute 5837 load 0.020135 is 16.8% of average load 0.119696 LDB: Average compute 0.001335 is 1.1% of average load 0.119696 LDB: TIME 13744 LOAD: AVG 0.119696 MAX 0.165948 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.379 MB LDB: TIME 13744 LOAD: AVG 0.119696 MAX 0.165948 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.52 MB LDB: TIME 13744 LOAD: AVG 0.119696 MAX 0.165948 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.52 MB LDB: ============== END OF LOAD BALANCING =============== 13744 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13744 PRESSURE: 5245000 141.862 -162.666 48.2135 -162.666 -107.077 0.546005 48.2133 0.545607 -190.536 GPRESSURE: 5245000 167.238 -95.0011 17.3366 -188.041 -50.9429 48.2153 34.5105 21.364 -169.461 PRESSAVG: 5245000 -8.70634 8.26818 11.3383 8.26816 15.5809 -1.06909 11.3383 -1.0691 0.890208 GPRESSAVG: 5245000 -8.74943 8.14245 11.2845 8.17364 15.5376 -1.24675 11.6629 -1.06126 1.02201 TIMING: 5245000 CPU: 13742.4, 0.00257962/step Wall: 13742.4, 0.00257962/step, 3.40725 hours remaining, 207.988281 MB of memory in use. ENERGY: 5245000 622.3404 1834.6852 1723.9846 119.5742 -212412.7583 18185.1043 0.0000 0.0000 34557.0411 -155370.0284 299.6966 -189927.0695 -155270.7536 299.3987 -51.9169 -17.7220 560465.3908 2.5882 2.6034 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5245000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5245000 WRITING COORDINATES TO RESTART FILE AT STEP 5245000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5245000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5246000 -78.103 59.6017 -71.7418 59.6016 -201.233 -157.622 -71.743 -157.621 -275.898 GPRESSURE: 5246000 -2.99631 -14.5323 109.564 74.5759 -197.012 -149.645 -80.016 -129.715 -242.296 PRESSAVG: 5246000 16.2684 1.82683 -13.657 1.82683 7.56672 13.4334 -13.657 13.4333 -21.0532 GPRESSAVG: 5246000 15.942 1.61626 -13.6215 2.2534 7.8232 13.0378 -13.9122 13.5501 -20.8743 TIMING: 5246000 CPU: 13745, 0.00264643/step Wall: 13745, 0.00264643/step, 3.49476 hours remaining, 207.988281 MB of memory in use. ENERGY: 5246000 620.6154 1806.3767 1702.4162 104.2961 -212106.2385 17925.4409 0.0000 0.0000 34310.7599 -155636.3334 297.5607 -189947.0933 -155541.0401 298.6290 -185.0780 -147.4350 561486.2493 0.9273 0.9636 PRESSURE: 5247000 90.4516 55.2185 130.345 55.2181 -63.3182 -73.3678 130.346 -73.3677 -99.1675 GPRESSURE: 5247000 122.542 -30.6839 152.952 128.945 -47.0344 -99.5812 149.629 -45.2007 -55.968 PRESSAVG: 5247000 12.9313 9.58209 4.92706 9.58213 -31.5832 -24.8541 4.92704 -24.8541 12.6151 GPRESSAVG: 5247000 13.4934 9.18381 4.73049 9.19299 -31.8691 -24.5109 4.93855 -25.1856 12.3919 TIMING: 5247000 CPU: 13747.6, 0.00256539/step Wall: 13747.6, 0.00256539/step, 3.38703 hours remaining, 208.261719 MB of memory in use. ENERGY: 5247000 610.9012 1767.9320 1719.9838 102.1012 -212561.9792 18303.1699 0.0000 0.0000 34442.4130 -155615.4781 298.7025 -190057.8911 -155530.2305 298.3785 -24.0114 6.5132 560931.7622 -2.0123 -1.9946 PRESSURE: 5248000 -92.3807 -57.4857 -16.9377 -57.4855 171.965 6.54254 -16.9375 6.54273 -127.305 GPRESSURE: 5248000 -28.7072 -68.9995 -20.1762 -39.5769 206.682 12.3934 7.38126 18.1854 -122.909 PRESSAVG: 5248000 -2.74787 5.49561 -17.9021 5.49559 -17.3999 -15.4914 -17.9021 -15.4914 27.809 GPRESSAVG: 5248000 -2.70125 6.0414 -18.2197 5.66303 -17.3251 -15.0059 -17.9661 -15.6895 27.6397 TIMING: 5248000 CPU: 13750.1, 0.00256581/step Wall: 13750.1, 0.00256581/step, 3.38687 hours remaining, 208.261719 MB of memory in use. ENERGY: 5248000 596.6966 1765.5627 1748.4613 103.7573 -212681.0555 18323.4967 0.0000 0.0000 34577.0533 -155566.0276 299.8701 -190143.0809 -155464.9092 298.5587 -15.9069 18.3554 562292.9621 2.5537 2.5378 LDB: ============= START OF LOAD BALANCING ============== 13754.1 LDB: ============== END OF LOAD BALANCING =============== 13754.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13754.1 LDB: ============= START OF LOAD BALANCING ============== 13754.3 LDB: Largest compute 5837 load 0.021145 is 17.7% of average load 0.119608 LDB: Average compute 0.001335 is 1.1% of average load 0.119608 LDB: TIME 13754.3 LOAD: AVG 0.119608 MAX 0.165892 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.395 MB LDB: TIME 13754.3 LOAD: AVG 0.119608 MAX 0.165892 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.598 MB LDB: TIME 13754.3 LOAD: AVG 0.119608 MAX 0.165892 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.598 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13754.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13754.3 PRESSURE: 5249000 -248.034 39.44 -23.0645 39.4398 110.446 33.7335 -23.0651 33.7346 -72.0831 GPRESSURE: 5249000 -210.22 57.9369 -48.4842 67.9253 129.602 64.3947 13.4188 11.1437 -32.3657 PRESSAVG: 5249000 -15.3095 5.92447 -1.39369 5.92449 -4.15093 35.1483 -1.39368 35.1482 4.93525 GPRESSAVG: 5249000 -15.3919 6.14023 -1.15223 5.87705 -3.8191 35.0889 -1.71773 35.2946 4.67733 TIMING: 5249000 CPU: 13752.7, 0.00258045/step Wall: 13752.7, 0.00258045/step, 3.40548 hours remaining, 206.660156 MB of memory in use. ENERGY: 5249000 603.9931 1805.3290 1735.0761 101.8678 -212132.8619 17992.6209 0.0000 0.0000 34433.7865 -155460.1886 298.6277 -189893.9751 -155370.5689 298.9342 -69.8903 -37.6610 560571.2869 -4.8417 -4.8445 PRESSURE: 5250000 146.09 77.3398 -118.154 77.3395 156.474 -260.224 -118.155 -260.224 -16.3617 GPRESSURE: 5250000 191.977 31.4803 -182.723 48.9697 171.463 -268.158 -25.2194 -261.692 20.6499 PRESSAVG: 5250000 35.0439 31.5044 -19.1687 31.5043 -10.44 24.6296 -19.1687 24.6296 4.1917 GPRESSAVG: 5250000 34.7854 31.1237 -19.6048 31.6319 -10.6084 24.7317 -18.8368 24.1955 4.37535 TIMING: 5250000 CPU: 13755.3, 0.00256218/step Wall: 13755.3, 0.00256218/step, 3.38066 hours remaining, 206.898438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5250000 619.0343 1805.4323 1730.8174 103.4462 -212645.8944 18572.7573 0.0000 0.0000 34448.4086 -155365.9982 298.7545 -189814.4068 -155275.7235 298.7632 95.4010 128.0302 560615.3626 9.5986 9.5175 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5250000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5250000 WRITING COORDINATES TO RESTART FILE AT STEP 5250000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5250000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5251000 -39.5161 58.5575 142.972 58.5565 -9.27861 -32.744 142.971 -32.7429 2.17018 GPRESSURE: 5251000 -24.1905 102.518 68.2017 51.0842 13.6439 -77.2004 148.568 15.4134 53.9215 PRESSAVG: 5251000 0.197373 -2.54813 -12.4476 -2.54814 1.11176 13.074 -12.4476 13.074 1.69821 GPRESSAVG: 5251000 -0.123292 -2.19485 -12.1507 -2.30296 0.873563 12.4197 -12.3818 13.3222 1.97632 TIMING: 5251000 CPU: 13757.9, 0.00262608/step Wall: 13757.9, 0.00262608/step, 3.46423 hours remaining, 206.898438 MB of memory in use. ENERGY: 5251000 613.1557 1808.7285 1735.6328 100.5247 -212740.3871 18319.0465 0.0000 0.0000 34542.8088 -155620.4900 299.5732 -190163.2988 -155523.6206 298.7259 -15.5415 14.4583 561156.6052 1.0024 0.9089 PRESSURE: 5252000 -124.449 14.9468 10.2457 14.9468 90.3587 -29.0593 10.2457 -29.0589 101.186 GPRESSURE: 5252000 -67.9094 17.4823 8.19067 -33.8298 122.058 -63.1562 -37.6048 -14.9087 129.115 PRESSAVG: 5252000 -5.66247 10.3234 21.665 10.3234 18.5533 20.6935 21.665 20.6935 -1.01862 GPRESSAVG: 5252000 -5.58447 10.4367 21.7109 10.2564 18.5951 21.1346 21.5825 20.3659 -0.989282 TIMING: 5252000 CPU: 13760.5, 0.00256065/step Wall: 13760.5, 0.00256065/step, 3.37721 hours remaining, 206.898438 MB of memory in use. ENERGY: 5252000 624.4909 1777.3962 1737.1191 104.0764 -212728.0444 18430.7762 0.0000 0.0000 34531.3034 -155522.8823 299.4734 -190054.1857 -155428.1610 298.7330 22.3651 61.0878 560284.4971 3.9574 4.0071 LDB: ============= START OF LOAD BALANCING ============== 13764.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 13764.4 LDB: =============== DONE WITH MIGRATION ================ 13764.4 LDB: ============= START OF LOAD BALANCING ============== 13764.7 LDB: Largest compute 5795 load 0.020004 is 16.7% of average load 0.119527 LDB: Average compute 0.001337 is 1.1% of average load 0.119527 LDB: TIME 13764.7 LOAD: AVG 0.119527 MAX 0.165656 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.145 MB LDB: TIME 13764.7 LOAD: AVG 0.119527 MAX 0.165656 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.215 MB LDB: TIME 13764.7 LOAD: AVG 0.119527 MAX 0.165656 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.215 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13764.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13764.7 PRESSURE: 5253000 -18.7462 -118.783 82.3819 -118.783 -189.761 -8.93727 82.3826 -8.93592 -30.6926 GPRESSURE: 5253000 -9.82558 -161.848 105.891 -37.0957 -136.617 -59.5241 16.0607 -44.3233 8.35391 PRESSAVG: 5253000 -3.33288 29.6563 35.5828 29.6563 7.48526 -10.4576 35.5828 -10.4576 13.3871 GPRESSAVG: 5253000 -3.2137 29.3736 35.7166 29.691 7.47887 -10.5628 35.3731 -9.94217 13.2512 TIMING: 5253000 CPU: 13763.1, 0.00258427/step Wall: 13763.1, 0.00258427/step, 3.40765 hours remaining, 207.750000 MB of memory in use. ENERGY: 5253000 584.3016 1854.8230 1712.6586 98.7950 -212267.6758 18162.1940 0.0000 0.0000 34314.7558 -155540.1479 297.5954 -189854.9036 -155437.3425 299.2802 -79.7333 -46.0297 560473.8526 5.8465 5.8388 PRESSURE: 5254000 123.255 64.6266 -104.349 64.626 172.336 37.997 -104.349 37.9976 -110.689 GPRESSURE: 5254000 170.327 133.417 -117.559 51.3221 226.886 28.1743 -166.496 101.543 -95.1762 PRESSAVG: 5254000 -11.0685 -0.100191 2.45666 -0.100185 1.93593 -19.2067 2.45663 -19.2067 9.90083 GPRESSAVG: 5254000 -11.0654 -0.183827 2.17544 0.033346 2.25833 -19.1445 2.42164 -19.4367 9.7247 TIMING: 5254000 CPU: 13765.6, 0.00256709/step Wall: 13765.6, 0.00256709/step, 3.38428 hours remaining, 207.953125 MB of memory in use. ENERGY: 5254000 589.0553 1771.1199 1754.0180 94.5644 -212658.9385 18508.9583 0.0000 0.0000 34532.5099 -155408.7126 299.4838 -189941.2225 -155317.2622 298.5362 61.6340 100.6790 561546.1081 0.2561 0.3059 PRESSURE: 5255000 -108.795 19.607 50.4017 19.6064 -47.4992 -95.2822 50.4026 -95.2828 -33.033 GPRESSURE: 5255000 -77.2709 41.9464 50.1583 23.8402 -8.2227 -136.521 123.168 57.3136 -4.30862 PRESSAVG: 5255000 -1.06037 2.69328 25.0004 2.69327 28.4812 -35.0098 25.0004 -35.0098 -25.4353 GPRESSAVG: 5255000 -1.39498 2.63463 24.942 3.01446 28.3132 -35.2762 25.2762 -34.9011 -25.2013 TIMING: 5255000 CPU: 13768.2, 0.00257896/step Wall: 13768.2, 0.00257896/step, 3.39921 hours remaining, 207.953125 MB of memory in use. ENERGY: 5255000 586.7910 1823.9767 1743.4111 107.0585 -212254.0346 18129.9703 0.0000 0.0000 34290.1607 -155572.6664 297.3821 -189862.8271 -155475.4037 298.9574 -63.1090 -29.9341 562640.0345 0.6618 0.5723 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5255000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5255000 WRITING COORDINATES TO RESTART FILE AT STEP 5255000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5255000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5256000 -72.1602 19.6868 106.922 19.6872 24.9599 37.6384 106.922 37.6385 -45.0454 GPRESSURE: 5256000 -15.3137 3.66149 158.127 10.0094 79.8529 -0.992541 79.7088 88.5866 -59.3467 PRESSAVG: 5256000 4.35547 2.06294 -16.5845 2.06293 14.4609 0.803897 -16.5845 0.803956 -14.4624 GPRESSAVG: 5256000 4.58122 2.08362 -16.5601 1.25464 14.6104 0.387089 -16.5488 0.842339 -14.7429 TIMING: 5256000 CPU: 13770.8, 0.00259238/step Wall: 13770.8, 0.00259238/step, 3.41618 hours remaining, 208.078125 MB of memory in use. ENERGY: 5256000 673.6410 1801.3983 1746.2126 108.9263 -212814.0349 18363.5539 0.0000 0.0000 34527.2582 -155593.0447 299.4383 -190120.3029 -155496.7127 298.3496 -30.7485 1.7308 560020.8102 1.4513 1.4829 LDB: ============= START OF LOAD BALANCING ============== 13774.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 13774.7 LDB: =============== DONE WITH MIGRATION ================ 13774.7 LDB: ============= START OF LOAD BALANCING ============== 13775 LDB: Largest compute 5837 load 0.020134 is 16.8% of average load 0.119726 LDB: Average compute 0.001335 is 1.1% of average load 0.119726 LDB: TIME 13775 LOAD: AVG 0.119726 MAX 0.165085 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.691 MB LDB: TIME 13775 LOAD: AVG 0.119726 MAX 0.165085 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.762 MB LDB: TIME 13775 LOAD: AVG 0.119726 MAX 0.165085 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.762 MB LDB: ============== END OF LOAD BALANCING =============== 13775 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13775 PRESSURE: 5257000 -67.3326 -7.85981 3.391 -7.85855 -285.053 122.473 3.39076 122.471 -251.746 GPRESSURE: 5257000 -0.112063 -3.14189 -4.41234 19.0104 -255.747 148.124 -0.957124 150.393 -255.067 PRESSAVG: 5257000 22.9896 1.35621 -3.7137 1.35622 7.78138 10.927 -3.71374 10.927 -37.1837 GPRESSAVG: 5257000 23.025 1.24537 -3.0792 1.43125 7.85847 11.1103 -4.44354 10.7505 -37.2359 TIMING: 5257000 CPU: 13773.4, 0.00258179/step Wall: 13773.4, 0.00258179/step, 3.40151 hours remaining, 208.464844 MB of memory in use. ENERGY: 5257000 648.6000 1787.7033 1748.0324 103.3388 -212531.5244 18091.5423 0.0000 0.0000 34544.1900 -155608.1176 299.5851 -190152.3075 -155522.9575 298.5483 -201.3772 -170.3089 562315.6669 -2.1376 -2.1175 PRESSURE: 5258000 -145.249 -12.1315 -195.464 -12.1316 -109.961 -10.9313 -195.463 -10.932 -192.107 GPRESSURE: 5258000 -125.535 -46.5075 -244.466 56.8012 -103.254 -29.1555 -225.405 64.4182 -118.149 PRESSAVG: 5258000 -4.5998 -17.9088 4.54118 -17.9088 15.9827 12.574 4.54121 12.574 -6.20253 GPRESSAVG: 5258000 -4.54267 -18.2036 3.97285 -17.7882 16.0054 12.7523 5.07742 12.3027 -6.15648 TIMING: 5258000 CPU: 13775.9, 0.002566/step Wall: 13775.9, 0.002566/step, 3.37999 hours remaining, 208.464844 MB of memory in use. ENERGY: 5258000 618.8993 1762.4985 1746.4627 97.4630 -212403.2514 17957.7599 0.0000 0.0000 34380.6016 -155839.5665 298.1664 -190220.1681 -155751.6591 298.5390 -149.1059 -115.6459 560328.3595 1.7268 1.7688 PRESSURE: 5259000 -58.613 28.2507 7.41782 28.2496 42.1918 12.6546 7.41893 12.6561 82.3252 GPRESSURE: 5259000 32.9155 60.1596 -14.6673 1.43796 4.82579 -28.3842 47.5741 22.2715 126.573 PRESSAVG: 5259000 60.6814 7.1879 -7.48329 7.18788 -52.0905 17.7721 -7.48329 17.7721 -7.7805 GPRESSAVG: 5259000 61.0071 7.08042 -7.20442 7.09575 -52.3009 17.0774 -7.54119 18.1766 -7.65687 TIMING: 5259000 CPU: 13778.5, 0.00256753/step Wall: 13778.5, 0.00256753/step, 3.3813 hours remaining, 208.464844 MB of memory in use. ENERGY: 5259000 602.1094 1810.5186 1703.3695 98.1415 -212640.4721 18375.6153 0.0000 0.0000 34494.3746 -155556.3433 299.1531 -190050.7179 -155470.9146 298.6690 21.9680 54.7714 562191.5768 0.2701 0.3498 PRESSURE: 5260000 -101.005 -85.2651 -124.943 -85.2664 208.121 177.162 -124.942 177.163 64.9408 GPRESSURE: 5260000 -63.9261 -99.6338 -151.869 17.8839 221.994 216.887 -144.454 221.847 115.159 PRESSAVG: 5260000 22.6062 11.3913 19.2998 11.3913 -12.5596 4.91689 19.2997 4.91685 -9.51563 GPRESSAVG: 5260000 22.5749 11.2048 19.3185 11.1379 -12.6492 4.93697 19.286 4.70771 -9.70479 TIMING: 5260000 CPU: 13781.1, 0.00256291/step Wall: 13781.1, 0.00256291/step, 3.3745 hours remaining, 208.464844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5260000 609.0686 1766.3521 1719.4745 106.8732 -212427.1223 18333.7451 0.0000 0.0000 34348.7777 -155542.8311 297.8904 -189891.6089 -155451.1531 297.9981 57.3522 91.0758 561223.6670 0.1770 0.0736 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5260000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5260000 WRITING COORDINATES TO RESTART FILE AT STEP 5260000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5260000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 13785.1 LDB: ============== END OF LOAD BALANCING =============== 13785.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13785.1 LDB: ============= START OF LOAD BALANCING ============== 13785.3 LDB: Largest compute 5795 load 0.020082 is 16.8% of average load 0.119606 LDB: Average compute 0.001339 is 1.1% of average load 0.119606 LDB: TIME 13785.3 LOAD: AVG 0.119606 MAX 0.164323 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.75 MB LDB: TIME 13785.3 LOAD: AVG 0.119606 MAX 0.164323 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.82 MB LDB: TIME 13785.3 LOAD: AVG 0.119606 MAX 0.164323 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.82 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13785.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13785.3 PRESSURE: 5261000 -48.0044 -94.0918 -192.636 -94.0932 -47.6477 -23.3399 -192.635 -23.341 -164.671 GPRESSURE: 5261000 -15.1485 -57.5319 -247.93 -126.234 -29.901 48.3496 -184.831 -13.8004 -116.57 PRESSAVG: 5261000 30.2383 10.3366 8.14582 10.3366 -32.5481 -16.0323 8.14585 -16.0323 24.9945 GPRESSAVG: 5261000 30.3097 10.2997 8.02227 10.8167 -32.7797 -15.6617 8.1224 -16.3701 25.0652 TIMING: 5261000 CPU: 13783.7, 0.00264878/step Wall: 13783.7, 0.00264878/step, 3.48682 hours remaining, 207.437500 MB of memory in use. ENERGY: 5261000 598.4953 1779.3515 1727.8059 111.6762 -212389.0778 18053.9310 0.0000 0.0000 34588.8818 -155528.9361 299.9727 -190117.8179 -155432.0996 298.6174 -86.7743 -53.8732 561257.1850 7.5616 7.5318 PRESSURE: 5262000 67.898 -2.62267 -39.4858 -2.62242 -182.116 -21.2876 -39.4857 -21.288 123.033 GPRESSURE: 5262000 142.429 -91.3299 -65.9593 11.5673 -115.149 33.4092 -11.9091 -80.6754 96.8678 PRESSAVG: 5262000 27.1906 6.07711 -20.344 6.0771 -1.29517 15.4616 -20.344 15.4617 -12.7346 GPRESSAVG: 5262000 26.8548 6.72817 -20.1336 5.57942 -0.934178 15.4577 -20.811 15.8026 -12.6456 TIMING: 5262000 CPU: 13786.3, 0.00257163/step Wall: 13786.3, 0.00257163/step, 3.38455 hours remaining, 207.472656 MB of memory in use. ENERGY: 5262000 627.3126 1786.4386 1741.6623 117.1649 -212591.9146 18251.7330 0.0000 0.0000 34575.4015 -155492.2018 299.8558 -190067.6033 -155393.4771 298.9134 2.9384 41.3825 560046.6094 4.3870 4.4250 PRESSURE: 5263000 -88.5808 96.9975 12.7445 96.9973 -108.725 -103.405 12.7449 -103.404 -133.632 GPRESSURE: 5263000 -78.0711 50.9199 41.2589 130.4 -11.7974 2.35646 -81.8496 -53.1411 -135.767 PRESSAVG: 5263000 28.8795 14.8835 -20.0132 14.8835 -15.4535 -6.0148 -20.0132 -6.01478 -13.7862 GPRESSAVG: 5263000 28.879 14.59 -20.1861 15.1154 -15.3259 -6.29908 -19.5815 -5.86278 -14.0477 TIMING: 5263000 CPU: 13788.9, 0.00257236/step Wall: 13788.9, 0.00257236/step, 3.38479 hours remaining, 207.492188 MB of memory in use. ENERGY: 5263000 603.4012 1788.3153 1730.7868 99.8824 -212312.3009 18108.0958 0.0000 0.0000 34426.4031 -155555.4164 298.5636 -189981.8195 -155459.6379 298.6461 -110.3125 -75.2119 562760.8519 -0.1201 -0.1648 PRESSURE: 5264000 -53.6052 -28.1793 68.7709 -28.179 -118.987 62.9758 68.7709 62.9759 -90.4301 GPRESSURE: 5264000 -11.3782 6.24508 88.9101 -101.828 -88.0809 33.6922 66.1905 156.49 -48.6838 PRESSAVG: 5264000 -15.0608 12.2094 -0.159191 12.2094 14.5855 -8.7167 -0.159226 -8.71671 -3.78465 GPRESSAVG: 5264000 -15.0215 12.5333 -0.302055 11.8447 14.6005 -8.23715 -0.266239 -9.06133 -3.9974 TIMING: 5264000 CPU: 13791.4, 0.00256509/step Wall: 13791.4, 0.00256509/step, 3.37452 hours remaining, 207.492188 MB of memory in use. ENERGY: 5264000 624.2292 1753.3320 1723.8214 102.9524 -212530.3587 18318.9700 0.0000 0.0000 34436.2751 -155570.7786 298.6492 -190007.0538 -155480.0999 298.9544 -87.6740 -49.3810 562026.2475 -1.4200 -1.4728 LDB: ============= START OF LOAD BALANCING ============== 13795.4 LDB: ============== END OF LOAD BALANCING =============== 13795.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13795.4 LDB: ============= START OF LOAD BALANCING ============== 13795.6 LDB: Largest compute 5837 load 0.019507 is 16.3% of average load 0.119525 LDB: Average compute 0.001340 is 1.1% of average load 0.119525 LDB: TIME 13795.6 LOAD: AVG 0.119525 MAX 0.164599 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.66 MB LDB: TIME 13795.6 LOAD: AVG 0.119525 MAX 0.164599 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.73 MB LDB: TIME 13795.6 LOAD: AVG 0.119525 MAX 0.164599 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.73 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13795.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13795.6 PRESSURE: 5265000 164.917 -151.347 127.907 -151.347 -74.9887 58.9211 127.907 58.9209 123.807 GPRESSURE: 5265000 160.231 -94.5907 232.304 -92.9015 -1.95613 29.3962 102.038 46.6174 150.874 PRESSAVG: 5265000 22.4227 -15.1328 -23.1683 -15.1328 -8.6064 -0.22935 -23.1683 -0.229289 -8.77545 GPRESSAVG: 5265000 22.4063 -15.5753 -23.0737 -14.4822 -8.83236 -0.664518 -22.9217 0.151509 -8.59679 TIMING: 5265000 CPU: 13794, 0.00257681/step Wall: 13794, 0.00257681/step, 3.38922 hours remaining, 208.246094 MB of memory in use. ENERGY: 5265000 563.8788 1771.9315 1736.0494 88.8429 -212513.6695 18398.2894 0.0000 0.0000 34345.8220 -155608.8555 297.8648 -189954.6776 -155519.1562 298.6988 71.2451 103.0498 562164.5220 1.6803 1.6590 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5265000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5265000 WRITING COORDINATES TO RESTART FILE AT STEP 5265000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5265000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5266000 -145.489 -151.695 69.7487 -151.694 -179.309 19.9368 69.7488 19.9358 -2.23119 GPRESSURE: 5266000 -167.778 -213.304 102.861 -63.2506 -129.894 -37.7352 57.7964 76.8952 53.1891 PRESSAVG: 5266000 26.6905 -5.26103 -10.9352 -5.26106 6.88072 -25.0697 -10.9352 -25.0697 -19.8022 GPRESSAVG: 5266000 26.6494 -5.32927 -10.6198 -5.24921 6.94731 -25.0559 -10.8322 -24.8887 -19.6952 TIMING: 5266000 CPU: 13796.6, 0.00260345/step Wall: 13796.6, 0.00260345/step, 3.42354 hours remaining, 208.449219 MB of memory in use. ENERGY: 5266000 618.2111 1825.1638 1721.6263 114.0493 -211929.5418 18054.7687 0.0000 0.0000 34378.9917 -155216.7309 298.1524 -189595.7226 -155133.5892 299.0994 -109.0095 -81.4945 562071.8817 4.5897 4.6338 PRESSURE: 5267000 139.78 -96.1877 41.7838 -96.1878 -88.2264 20.1873 41.7849 20.1864 38.2602 GPRESSURE: 5267000 181.584 -87.3383 5.16285 -107.228 -60.3664 106.19 72.4307 14.1723 55.7182 PRESSAVG: 5267000 18.0011 -18.1162 13.8784 -18.1162 3.4641 12.6048 13.8784 12.6048 -21.8864 GPRESSAVG: 5267000 18.0841 -18.246 13.4121 -18.9791 3.30696 12.2854 13.8384 12.5607 -22.0683 TIMING: 5267000 CPU: 13799.2, 0.00255988/step Wall: 13799.2, 0.00255988/step, 3.36553 hours remaining, 208.449219 MB of memory in use. ENERGY: 5267000 590.9126 1772.4948 1732.9925 106.4481 -211999.2550 18099.6396 0.0000 0.0000 34547.7708 -155148.9966 299.6162 -189696.7674 -155058.0603 299.9539 29.9380 58.9785 562492.9236 -0.1404 -0.2258 PRESSURE: 5268000 -7.97108 146.763 33.2525 146.763 -250.857 5.6616 33.2528 5.66032 -265.832 GPRESSURE: 5268000 27.01 127.18 34.5339 153.005 -262.378 81.7515 52.1659 -31.8768 -188.806 PRESSAVG: 5268000 -9.7839 -22.3476 12.2124 -22.3475 -5.36057 -14.4028 12.2125 -14.4028 16.1168 GPRESSAVG: 5268000 -10.1382 -22.1362 12.4801 -21.7188 -5.50564 -14.2822 12.0808 -14.3412 16.3683 TIMING: 5268000 CPU: 13801.7, 0.00256445/step Wall: 13801.7, 0.00256445/step, 3.37083 hours remaining, 208.449219 MB of memory in use. ENERGY: 5268000 609.5494 1806.5577 1741.4064 102.8963 -211966.2220 17930.1522 0.0000 0.0000 34589.5026 -155186.1574 299.9781 -189775.6600 -155093.9271 299.8424 -174.8866 -141.3913 561862.8136 0.3241 0.2415 LDB: ============= START OF LOAD BALANCING ============== 13805.7 LDB: ============== END OF LOAD BALANCING =============== 13805.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13805.7 LDB: ============= START OF LOAD BALANCING ============== 13805.9 LDB: Largest compute 5837 load 0.019339 is 16.2% of average load 0.119586 LDB: Average compute 0.001343 is 1.1% of average load 0.119586 LDB: TIME 13805.9 LOAD: AVG 0.119586 MAX 0.16238 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.641 MB LDB: TIME 13805.9 LOAD: AVG 0.119586 MAX 0.16238 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.641 MB LDB: TIME 13805.9 LOAD: AVG 0.119586 MAX 0.16238 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.641 MB LDB: ============== END OF LOAD BALANCING =============== 13805.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13805.9 PRESSURE: 5269000 -27.0829 -32.161 -61.6929 -32.1605 -266.582 71.6041 -61.6938 71.6049 -432.134 GPRESSURE: 5269000 24.7685 -18.8094 -39.3307 -57.5197 -296.548 -10.1828 -29.0471 88.6187 -357.484 PRESSAVG: 5269000 3.59358 -12.4987 -12.2848 -12.4987 -18.2643 -8.81637 -12.2848 -8.81632 15.0627 GPRESSAVG: 5269000 3.60366 -12.6233 -12.2679 -12.6312 -18.0445 -8.77247 -12.3915 -8.81268 14.8762 TIMING: 5269000 CPU: 13804.3, 0.00257685/step Wall: 13804.3, 0.00257685/step, 3.38641 hours remaining, 208.367188 MB of memory in use. ENERGY: 5269000 608.0178 1763.3408 1738.7015 97.9454 -211990.1891 17927.8946 0.0000 0.0000 34684.2634 -155170.0255 300.7999 -189854.2890 -155075.4582 299.7964 -241.9331 -209.7544 564085.9980 0.1307 0.1451 PRESSURE: 5270000 82.9878 296.898 -160.308 296.899 130.458 6.48654 -160.308 6.48711 -98.5532 GPRESSURE: 5270000 92.3088 249.719 -132.686 351.565 153.785 -54.2295 -159.108 -20.6762 -41.6861 PRESSAVG: 5270000 26.7959 -38.1199 -35.619 -38.1199 17.5399 -17.6489 -35.619 -17.6489 -33.4113 GPRESSAVG: 5270000 26.8916 -38.284 -35.9278 -37.8654 17.6092 -17.2187 -34.9756 -17.7577 -33.5824 TIMING: 5270000 CPU: 13806.9, 0.00257553/step Wall: 13806.9, 0.00257553/step, 3.38395 hours remaining, 208.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5270000 626.2572 1733.6645 1723.3222 97.0983 -212442.5088 18274.1606 0.0000 0.0000 34614.3714 -155373.6347 300.1938 -189988.0061 -155274.8822 299.5764 38.2976 68.1360 560938.7571 3.6415 3.6395 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5270000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5270000 WRITING COORDINATES TO RESTART FILE AT STEP 5270000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5270000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5271000 -81.9895 63.8298 60.7501 63.8301 38.8248 68.3225 60.7501 68.3218 -92.3569 GPRESSURE: 5271000 -46.5191 59.3758 45.777 48.5354 93.4383 54.1797 19.0749 61.1078 -74.8553 PRESSAVG: 5271000 21.9232 27.6397 5.62343 27.6397 -22.7781 1.54907 5.62343 1.54909 8.23821 GPRESSAVG: 5271000 21.8622 27.659 5.74828 27.6186 -22.8326 1.30788 5.3837 1.78869 8.2271 TIMING: 5271000 CPU: 13809.5, 0.00258349/step Wall: 13809.5, 0.00258349/step, 3.3937 hours remaining, 208.398438 MB of memory in use. ENERGY: 5271000 571.4960 1740.3898 1734.9038 119.1158 -212023.9209 18145.7391 0.0000 0.0000 34621.9869 -155090.2896 300.2598 -189712.2765 -154998.6748 300.1869 -45.1739 -9.3120 561502.6831 2.4611 2.4189 PRESSURE: 5272000 171.923 -13.2973 55.0598 -13.297 -229.299 -20.4163 55.0598 -20.4165 14.583 GPRESSURE: 5272000 200.747 -129.073 122.934 41.1437 -152.492 -47.6882 93.1406 -12.5451 6.56173 PRESSAVG: 5272000 -19.2219 -5.93831 16.9367 -5.93832 11.3299 -12.4153 16.9367 -12.4153 9.3415 GPRESSAVG: 5272000 -19.0452 -5.83995 16.7947 -5.88115 11.3696 -12.2999 16.9697 -12.5103 9.22288 TIMING: 5272000 CPU: 13812, 0.00256313/step Wall: 13812, 0.00256313/step, 3.36624 hours remaining, 208.398438 MB of memory in use. ENERGY: 5272000 587.4463 1783.4093 1736.2053 109.2318 -212357.7616 18212.1259 0.0000 0.0000 34517.3766 -155411.9664 299.3526 -189929.3430 -155305.8966 298.9483 -14.2645 18.2724 560316.7655 0.4832 0.5158 LDB: ============= START OF LOAD BALANCING ============== 13816 LDB: ============== END OF LOAD BALANCING =============== 13816 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13816 LDB: ============= START OF LOAD BALANCING ============== 13816.2 LDB: Largest compute 5837 load 0.020827 is 17.4% of average load 0.119686 LDB: Average compute 0.001340 is 1.1% of average load 0.119686 LDB: TIME 13816.2 LOAD: AVG 0.119686 MAX 0.164413 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.043 MB LDB: TIME 13816.2 LOAD: AVG 0.119686 MAX 0.164413 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.25 MB LDB: TIME 13816.2 LOAD: AVG 0.119686 MAX 0.164413 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.25 MB LDB: ============== END OF LOAD BALANCING =============== 13816.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13816.2 PRESSURE: 5273000 -126.108 130.491 -78.4871 130.491 74.2377 37.6084 -78.4876 37.6096 64.6489 GPRESSURE: 5273000 -63.4004 122.754 -73.6064 74.2223 61.1667 -21.724 -164.753 41.6033 103.959 PRESSAVG: 5273000 -20.3666 31.1419 35.4199 31.1419 -0.564217 -19.65 35.4199 -19.65 28.9168 GPRESSAVG: 5273000 -20.3751 31.0898 36.0528 31.0648 -0.58689 -19.2224 35.0981 -20.1393 29.1718 TIMING: 5273000 CPU: 13814.6, 0.00257799/step Wall: 13814.6, 0.00257799/step, 3.38505 hours remaining, 208.324219 MB of memory in use. ENERGY: 5273000 599.2075 1799.9470 1727.1353 104.8480 -212395.7769 18271.9209 0.0000 0.0000 34574.6451 -155318.0731 299.8493 -189892.7182 -155226.0258 298.6729 4.2595 33.9084 560803.9865 2.6620 2.7366 PRESSURE: 5274000 5.69685 7.68054 -62.5435 7.68011 221.515 -40.2294 -62.5427 -40.2292 286.213 GPRESSURE: 5274000 96.8752 8.72905 3.19795 -3.13834 271.491 -9.67211 -105.542 4.72274 247.18 PRESSAVG: 5274000 11.027 50.6122 22.0299 50.6121 -24.3475 -19.0393 22.0299 -19.0393 25.5046 GPRESSAVG: 5274000 11.3462 50.6365 21.8988 50.2902 -24.3971 -19.6546 21.7943 -18.6658 25.2812 TIMING: 5274000 CPU: 13817.2, 0.00255488/step Wall: 13817.2, 0.00255488/step, 3.35398 hours remaining, 208.527344 MB of memory in use. ENERGY: 5274000 585.3104 1859.5428 1744.3238 114.8867 -212860.4553 18642.0747 0.0000 0.0000 34471.7992 -155442.5178 298.9573 -189914.3170 -155365.1878 299.1899 171.1413 205.1822 560357.1804 4.0614 4.0767 PRESSURE: 5275000 65.5214 70.2941 20.5137 70.2941 -160.078 52.6325 20.5146 52.6329 -92.8934 GPRESSURE: 5275000 77.5835 91.6764 9.52026 77.3242 -90.0163 69.8663 -40.1282 141.702 -71.3689 PRESSAVG: 5275000 30.4352 10.2274 9.19193 10.2274 -9.30405 -9.08805 9.19195 -9.08806 -11.7215 GPRESSAVG: 5275000 30.3791 10.7369 8.69691 10.2584 -9.14472 -9.01239 9.85454 -9.21329 -11.8365 TIMING: 5275000 CPU: 13819.7, 0.00256969/step Wall: 13819.7, 0.00256969/step, 3.37272 hours remaining, 208.527344 MB of memory in use. ENERGY: 5275000 580.2242 1779.3846 1756.2211 101.2905 -211804.4519 17934.1201 0.0000 0.0000 34671.3961 -154981.8153 300.6883 -189653.2114 -154889.2875 299.6409 -62.4834 -27.9339 562733.1666 3.1365 3.1326 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5275000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5275000 WRITING COORDINATES TO RESTART FILE AT STEP 5275000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5275000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5276000 -106.706 56.4371 -151.166 56.4379 -257.827 -5.60314 -151.167 -5.60481 158.718 GPRESSURE: 5276000 -42.9395 91.7261 -118.354 -15.9259 -197.438 40.6926 -183.921 -0.518563 130.95 PRESSAVG: 5276000 31.5431 -2.6862 -9.90016 -2.68618 -65.1359 18.959 -9.90016 18.959 39.8497 GPRESSAVG: 5276000 31.6231 -3.1504 -9.80012 -2.51836 -65.0867 19.1051 -9.76444 18.8979 39.8047 TIMING: 5276000 CPU: 13825.1, 0.00531204/step Wall: 13825.1, 0.00531204/step, 6.97058 hours remaining, 208.527344 MB of memory in use. ENERGY: 5276000 575.9647 1811.8693 1736.7562 112.4272 -212066.3233 18189.3271 0.0000 0.0000 34643.3902 -154996.5885 300.4454 -189639.9788 -154899.3111 300.0411 -68.6049 -36.4757 563663.5055 2.0856 2.1137 LDB: ============= START OF LOAD BALANCING ============== 13829 LDB: ============== END OF LOAD BALANCING =============== 13829 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13829 LDB: ============= START OF LOAD BALANCING ============== 13829.2 LDB: Largest compute 5837 load 0.020731 is 17.3% of average load 0.119564 LDB: Average compute 0.001343 is 1.1% of average load 0.119564 LDB: TIME 13829.2 LOAD: AVG 0.119564 MAX 0.164235 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.609 MB LDB: TIME 13829.2 LOAD: AVG 0.119564 MAX 0.164235 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.684 MB LDB: TIME 13829.2 LOAD: AVG 0.119564 MAX 0.164235 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.684 MB LDB: ============== END OF LOAD BALANCING =============== 13829.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13829.2 PRESSURE: 5277000 -5.48 95.043 -40.8445 95.0414 213.032 121.679 -40.8447 121.679 -148.72 GPRESSURE: 5277000 54.2993 42.8048 -56.945 111.962 181.366 110.091 -40.1183 177.395 -75.4092 PRESSAVG: 5277000 31.0669 17.4335 -9.61972 17.4335 -9.09565 -5.3819 -9.61969 -5.38195 1.86887 GPRESSAVG: 5277000 30.9725 17.4774 -9.28562 17.0827 -9.18391 -5.43906 -9.97688 -4.85615 1.98922 TIMING: 5277000 CPU: 13827.6, 0.00257184/step Wall: 13827.6, 0.00257184/step, 3.37411 hours remaining, 207.062500 MB of memory in use. ENERGY: 5277000 610.9736 1785.4911 1721.7903 99.5776 -212102.5979 18235.5514 0.0000 0.0000 34567.4001 -155081.8139 299.7864 -189649.2140 -154989.9032 300.1445 19.6107 53.4188 560578.5626 7.9467 7.9260 PRESSURE: 5278000 232.8 71.4353 -87.3483 71.4359 -95.7514 121.375 -87.3487 121.377 146.099 GPRESSURE: 5278000 226.307 104.285 -105.258 21.3827 -56.3891 170.49 -39.5853 71.8426 219.756 PRESSAVG: 5278000 2.47809 6.21378 0.611268 6.21381 16.2339 27.3115 0.611255 27.3114 -31.3778 GPRESSAVG: 5278000 2.67067 6.02673 0.387492 6.59424 16.2253 27.3786 0.786843 27.3738 -31.601 TIMING: 5278000 CPU: 13830.2, 0.00256446/step Wall: 13830.2, 0.00256446/step, 3.36372 hours remaining, 207.265625 MB of memory in use. ENERGY: 5278000 603.6536 1802.4589 1712.2821 94.9339 -212370.8754 18326.3070 0.0000 0.0000 34366.9202 -155464.3197 298.0478 -189831.2399 -155379.2386 299.7324 94.3825 129.8910 559886.6326 -4.2219 -4.2350 PRESSURE: 5279000 164.878 -127.967 -100.506 -127.967 -233.115 56.9225 -100.507 56.9217 -15.6127 GPRESSURE: 5279000 193.789 -105.803 -79.0586 -113.597 -200.492 -77.872 -128.15 181.785 22.0539 PRESSAVG: 5279000 6.71107 -18.3904 -20.5991 -18.3904 -22.6087 -17.4342 -20.599 -17.4342 23.4061 GPRESSAVG: 5279000 6.58079 -18.6727 -20.7345 -18.5354 -22.4684 -17.7323 -20.4652 -17.0676 23.1245 TIMING: 5279000 CPU: 13832.8, 0.00256323/step Wall: 13832.8, 0.00256323/step, 3.36139 hours remaining, 207.265625 MB of memory in use. ENERGY: 5279000 552.4476 1780.0141 1717.4012 109.1788 -212218.3825 18166.1389 0.0000 0.0000 34374.1331 -155519.0688 298.1103 -189893.2018 -155428.0887 298.6171 -27.9500 5.1170 561661.8626 2.5028 2.4123 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5280000 WRITING COORDINATES TO RESTART FILE AT STEP 5280000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5280000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5280000 -409.225 -170.799 16.0671 -170.799 -270.187 87.0235 16.0668 87.0234 29.4352 GPRESSURE: 5280000 -429.032 -196.368 119.649 -71.3915 -216.318 71.1091 -22.0527 12.8847 83.4192 PRESSAVG: 5280000 18.401 30.9169 7.52313 30.9168 -52.8605 -10.1193 7.52313 -10.1192 26.1285 GPRESSAVG: 5280000 18.026 31.1692 7.79627 31.1574 -52.8275 -10.0564 7.13099 -10.8277 26.341 TIMING: 5280000 CPU: 13835.4, 0.00265327/step Wall: 13835.4, 0.00265327/step, 3.47873 hours remaining, 207.265625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5280000 603.8988 1780.6354 1718.2395 111.0146 -212607.3049 18086.9048 0.0000 0.0000 34440.2151 -155866.3967 298.6834 -190306.6118 -155768.6381 298.4583 -216.6590 -187.3102 560550.6111 -2.7770 -2.8201 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5280000 LDB: ============= START OF LOAD BALANCING ============== 13839.4 LDB: ============== END OF LOAD BALANCING =============== 13839.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13839.4 LDB: ============= START OF LOAD BALANCING ============== 13839.6 LDB: Largest compute 5795 load 0.018876 is 15.8% of average load 0.119625 LDB: Average compute 0.001345 is 1.1% of average load 0.119625 LDB: TIME 13839.6 LOAD: AVG 0.119625 MAX 0.162939 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.367 MB LDB: TIME 13839.6 LOAD: AVG 0.119625 MAX 0.162939 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.57 MB LDB: TIME 13839.6 LOAD: AVG 0.119625 MAX 0.162939 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.57 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13839.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13839.6 PRESSURE: 5281000 -211.456 79.8841 222.529 79.8845 -156.728 -90.6534 222.528 -90.6543 -164.226 GPRESSURE: 5281000 -167.806 54.9096 244.353 159.729 -119.812 -87.9943 209.332 -127.127 -144.755 PRESSAVG: 5281000 18.1238 8.21354 29.8726 8.21354 16.4274 -17.0071 29.8725 -17.0072 -4.33958 GPRESSAVG: 5281000 18.3307 8.15926 29.7034 8.25933 16.5204 -16.5728 30.0399 -16.9447 -4.37544 TIMING: 5281000 CPU: 13838, 0.0026034/step Wall: 13838, 0.0026034/step, 3.41263 hours remaining, 211.457031 MB of memory in use. ENERGY: 5281000 618.7701 1802.7792 1727.6680 91.5662 -212917.5472 18357.3782 0.0000 0.0000 34391.5053 -155927.8802 298.2610 -190319.3856 -155840.1829 298.0319 -177.4700 -144.1241 563373.8698 10.0705 10.1586 PRESSURE: 5282000 124.465 90.0562 7.76929 90.0554 44.2511 71.1785 7.76886 71.1787 -352.439 GPRESSURE: 5282000 158.743 234.85 -1.78858 41.1505 95.2602 61.2241 -14.5144 132.502 -329.173 PRESSAVG: 5282000 5.31728 22.8017 -12.3741 22.8017 29.5665 11.99 -12.3741 11.99 -29.6564 GPRESSAVG: 5282000 5.44806 22.912 -12.3155 22.6929 29.7957 11.4956 -12.239 12.2381 -29.7441 TIMING: 5282000 CPU: 13840.6, 0.00257317/step Wall: 13840.6, 0.00257317/step, 3.37228 hours remaining, 211.527344 MB of memory in use. ENERGY: 5282000 592.0140 1821.1564 1710.0682 87.1521 -212396.0492 18059.6376 0.0000 0.0000 34325.8541 -155800.1669 297.6916 -190126.0210 -155707.5602 297.5446 -61.2412 -25.0565 561391.2142 1.7424 1.8332 PRESSURE: 5283000 -32.0117 74.2577 65.1684 74.2573 54.4723 -4.18369 65.1694 -4.18371 -140.178 GPRESSURE: 5283000 -28.1548 61.3694 100.904 -31.2539 141.285 -30.2374 17.1518 -24.452 -129.237 PRESSAVG: 5283000 11.8098 20.8511 6.80705 20.851 32.0498 3.70061 6.80703 3.70057 -43.2825 GPRESSAVG: 5283000 11.8658 20.8073 6.60987 20.999 31.6523 3.26869 6.80838 3.67048 -43.0635 TIMING: 5283000 CPU: 13843.1, 0.00256014/step Wall: 13843.1, 0.00256014/step, 3.35449 hours remaining, 211.527344 MB of memory in use. ENERGY: 5283000 603.9640 1784.3173 1722.3986 103.8981 -212645.5536 18333.4450 0.0000 0.0000 34370.4426 -155727.0879 298.0783 -190097.5305 -155632.2787 297.8305 -39.2393 -5.3691 561731.8015 0.1924 0.1516 PRESSURE: 5284000 -137.155 -9.89091 58.9989 -9.89136 -39.1867 -165.51 58.998 -165.511 416.837 GPRESSURE: 5284000 -120.96 -57.8688 32.12 20.115 -10.8843 -94.9964 13.0937 -214.197 469.778 PRESSAVG: 5284000 -19.2338 5.48367 -32.5665 5.48367 19.2457 -18.4791 -32.5665 -18.4791 -3.02324 GPRESSAVG: 5284000 -19.4553 5.62802 -32.4888 5.39758 19.8078 -17.6611 -32.7469 -18.8707 -2.94288 TIMING: 5284000 CPU: 13845.7, 0.00256426/step Wall: 13845.7, 0.00256426/step, 3.35918 hours remaining, 211.527344 MB of memory in use. ENERGY: 5284000 584.4683 1745.5774 1723.2998 96.1661 -212336.2299 18289.0733 0.0000 0.0000 34461.0838 -155436.5612 298.8644 -189897.6451 -155344.5478 298.5050 80.1653 112.6445 563201.9311 -1.0038 -0.8634 LDB: ============= START OF LOAD BALANCING ============== 13849.6 LDB: ============== END OF LOAD BALANCING =============== 13849.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13849.6 LDB: ============= START OF LOAD BALANCING ============== 13849.9 LDB: Largest compute 5795 load 0.019147 is 16.0% of average load 0.119539 LDB: Average compute 0.001340 is 1.1% of average load 0.119539 LDB: TIME 13849.9 LOAD: AVG 0.119539 MAX 0.166355 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.254 MB LDB: TIME 13849.9 LOAD: AVG 0.119539 MAX 0.166355 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.258 MB LDB: TIME 13849.9 LOAD: AVG 0.119539 MAX 0.166355 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.258 MB LDB: ============== END OF LOAD BALANCING =============== 13849.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13849.9 PRESSURE: 5285000 -113.188 114.022 50.0357 114.022 30.991 36.6677 50.0374 36.6663 -204.877 GPRESSURE: 5285000 -90.8813 109.36 77.5344 49.5751 58.5803 -36.889 105.102 76.8041 -150.594 PRESSAVG: 5285000 -6.52153 2.69835 8.12998 2.69836 7.73636 -4.68795 8.12999 -4.68797 -4.30278 GPRESSAVG: 5285000 -6.30359 2.85442 7.9596 2.62209 7.57232 -5.04358 8.46579 -4.2288 -4.0352 TIMING: 5285000 CPU: 13848.3, 0.00258945/step Wall: 13848.3, 0.00258945/step, 3.39146 hours remaining, 207.984375 MB of memory in use. ENERGY: 5285000 594.0771 1759.4798 1740.3316 100.6200 -212223.3044 18048.8641 0.0000 0.0000 34649.8873 -155330.0446 300.5018 -189979.9319 -155233.9685 298.8896 -95.6912 -60.9650 562311.1059 -1.0293 -0.9222 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5285000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5285000 WRITING COORDINATES TO RESTART FILE AT STEP 5285000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5285000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5286000 164.541 -66.9631 91.2012 -66.9624 -81.1199 106.18 91.2012 106.179 75.5188 GPRESSURE: 5286000 236.584 -64.9528 49.5247 -101.077 -17.0098 28.2683 151.491 103.526 38.192 PRESSAVG: 5286000 0.696354 0.105694 11.7258 0.105672 -18.7548 -16.5782 11.7258 -16.5783 23.993 GPRESSAVG: 5286000 1.01677 -0.0775475 11.7772 0.229977 -18.8129 -16.0737 11.4671 -16.4069 23.8615 TIMING: 5286000 CPU: 13850.9, 0.00258645/step Wall: 13850.9, 0.00258645/step, 3.38681 hours remaining, 208.187500 MB of memory in use. ENERGY: 5286000 587.1025 1825.6248 1733.8932 110.9069 -212276.0349 18245.7759 0.0000 0.0000 34630.4548 -155142.2768 300.3333 -189772.7316 -155055.8527 300.1452 52.9799 85.9220 561115.9515 1.9782 2.0218 PRESSURE: 5287000 196.137 -39.2268 136.689 -39.2268 84.9535 4.1729 136.689 4.17445 94.7701 GPRESSURE: 5287000 265.037 -91.3537 189.393 -19.7786 141.894 86.4955 72.9546 -18.2791 68.5871 PRESSAVG: 5287000 -8.00224 3.12066 -21.6038 3.12063 -1.20227 -7.48543 -21.6038 -7.48545 12.0036 GPRESSAVG: 5287000 -8.15428 2.83943 -21.6236 3.60676 -0.798541 -7.72776 -21.6511 -7.66514 11.9468 TIMING: 5287000 CPU: 13853.4, 0.00256007/step Wall: 13853.4, 0.00256007/step, 3.35155 hours remaining, 208.187500 MB of memory in use. ENERGY: 5287000 628.1988 1801.9948 1703.4196 97.9201 -212180.6398 18480.4601 0.0000 0.0000 34530.7252 -154937.9212 299.4684 -189468.6465 -154851.6673 300.2175 125.2869 158.5059 562981.2532 0.9330 0.9980 PRESSURE: 5288000 -44.1454 3.7055 -26.5696 3.7069 -43.052 -34.983 -26.5702 -34.9832 23.0328 GPRESSURE: 5288000 -30.9865 7.91156 -41.029 17.163 31.6515 -109.325 -31.5819 -10.8629 27.8688 PRESSAVG: 5288000 12.5046 2.12205 -13.4833 2.12207 30.5168 23.7784 -13.4832 23.7784 -31.0492 GPRESSAVG: 5288000 12.7101 2.4378 -13.8973 1.6316 30.6856 23.2742 -13.3 24.2753 -31.1862 TIMING: 5288000 CPU: 13856, 0.00256787/step Wall: 13856, 0.00256787/step, 3.36105 hours remaining, 208.187500 MB of memory in use. ENERGY: 5288000 587.9249 1760.7588 1716.4452 111.8831 -212308.5372 18135.9726 0.0000 0.0000 34657.6148 -155337.9378 300.5688 -189995.5526 -155243.0939 300.2372 -21.3882 9.5113 560564.2331 3.9907 4.0698 LDB: ============= START OF LOAD BALANCING ============== 13859.9 LDB: ============== END OF LOAD BALANCING =============== 13859.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13859.9 LDB: ============= START OF LOAD BALANCING ============== 13860.2 LDB: Largest compute 5795 load 0.019354 is 16.2% of average load 0.119648 LDB: Average compute 0.001343 is 1.1% of average load 0.119648 LDB: TIME 13860.2 LOAD: AVG 0.119648 MAX 0.16436 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.555 MB LDB: TIME 13860.2 LOAD: AVG 0.119648 MAX 0.16436 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.555 MB LDB: TIME 13860.2 LOAD: AVG 0.119648 MAX 0.16436 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.555 MB LDB: ============== END OF LOAD BALANCING =============== 13860.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 13860.2 Info: useSync: 0 useProxySync: 0 PRESSURE: 5289000 -19.3578 31.8766 -60.6283 31.8748 -140.28 66.8272 -60.6289 66.827 8.33788 GPRESSURE: 5289000 8.02809 59.7272 -37.1461 58.3319 -93.3847 8.60603 -121.142 35.5474 20.2286 PRESSAVG: 5289000 17.2593 -12.2087 -32.679 -12.2087 -5.38338 13.6062 -32.679 13.6062 -6.0178 GPRESSAVG: 5289000 17.2395 -12.283 -32.4565 -12.493 -5.69884 13.9381 -32.5367 13.0857 -5.61213 TIMING: 5289000 CPU: 13858.6, 0.00257525/step Wall: 13858.6, 0.00257525/step, 3.37 hours remaining, 209.808594 MB of memory in use. ENERGY: 5289000 624.9978 1793.9449 1728.8141 98.8827 -212090.1437 18142.7668 0.0000 0.0000 34684.6437 -155016.0937 300.8032 -189700.7375 -154920.6733 299.7322 -50.4334 -21.7093 562291.6481 1.9527 1.9762 PRESSURE: 5290000 -54.0604 -56.0514 -22.7036 -56.0505 -51.5548 -139.426 -22.7023 -139.426 -196.817 GPRESSURE: 5290000 -23.3997 -114.311 12.3494 -42.8208 -4.52347 -89.9345 32.3313 -48.7385 -169.334 PRESSAVG: 5290000 -6.51657 4.80237 -41.174 4.80238 4.27416 -12.2297 -41.1741 -12.2296 -4.63981 GPRESSAVG: 5290000 -6.68753 5.36154 -40.933 4.39884 4.26929 -12.272 -41.4632 -11.7768 -4.66923 TIMING: 5290000 CPU: 13861.2, 0.00256976/step Wall: 13861.2, 0.00256976/step, 3.36211 hours remaining, 210.117188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5290000 602.7813 1788.6390 1733.8741 96.4466 -211924.3245 18036.0767 0.0000 0.0000 34654.6654 -155011.8414 300.5432 -189666.5068 -154913.8842 300.1542 -100.8108 -65.7524 562649.3915 -2.2941 -2.3625 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5290000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5290000 WRITING COORDINATES TO RESTART FILE AT STEP 5290000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5290000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5291000 97.4858 -16.5247 -115.764 -16.525 -64.4615 -63.6398 -115.764 -63.6412 -134.145 GPRESSURE: 5291000 187.788 4.74967 -129.599 -95.9022 -72.5295 -18.3383 -167.192 -51.8274 -125.985 PRESSAVG: 5291000 -2.90285 -5.20395 -3.22989 -5.20393 32.9122 -44.4653 -3.22995 -44.4653 -29.8794 GPRESSAVG: 5291000 -2.78328 -6.10487 -3.14187 -4.54576 32.7839 -44.0528 -3.28743 -44.7677 -29.9829 TIMING: 5291000 CPU: 13863.9, 0.00278966/step Wall: 13863.9, 0.00278966/step, 3.64904 hours remaining, 210.226562 MB of memory in use. ENERGY: 5291000 614.2564 1855.8001 1727.6871 109.4608 -212439.9484 18397.1559 0.0000 0.0000 34719.2972 -155016.2909 301.1038 -189735.5881 -154916.1908 300.0075 -33.7067 -3.5754 562960.7896 0.0433 0.0059 PRESSURE: 5292000 -121.473 -151.693 94.7082 -151.693 -215.772 17.8289 94.7083 17.8299 -268.159 GPRESSURE: 5292000 -74.0078 -171.319 118.639 -159.112 -216.397 5.39222 113.965 4.253 -205.421 PRESSAVG: 5292000 8.24666 -11.2432 -8.22136 -11.2432 -37.1138 22.7852 -8.22136 22.7853 20.5294 GPRESSAVG: 5292000 8.06692 -10.9308 -8.40598 -11.3832 -37.0368 21.7241 -8.28081 23.1291 20.7015 TIMING: 5292000 CPU: 13866.5, 0.0025679/step Wall: 13866.5, 0.0025679/step, 3.35825 hours remaining, 210.226562 MB of memory in use. ENERGY: 5292000 594.9996 1784.9553 1678.7186 107.3286 -211623.8630 17891.0787 0.0000 0.0000 34527.8533 -155038.9289 299.4434 -189566.7822 -154943.0830 299.9362 -201.8012 -165.2753 562507.3619 -2.7792 -2.7561 LDB: ============= START OF LOAD BALANCING ============== 13870.4 LDB: ============== END OF LOAD BALANCING =============== 13870.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13870.4 LDB: ============= START OF LOAD BALANCING ============== 13870.7 LDB: Largest compute 5837 load 0.019190 is 16.1% of average load 0.119457 LDB: Average compute 0.001346 is 1.1% of average load 0.119457 LDB: TIME 13870.7 LOAD: AVG 0.119457 MAX 0.164319 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.328 MB LDB: TIME 13870.7 LOAD: AVG 0.119457 MAX 0.164319 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.328 MB LDB: TIME 13870.7 LOAD: AVG 0.119457 MAX 0.164319 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.328 MB LDB: ============== END OF LOAD BALANCING =============== 13870.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13870.7 PRESSURE: 5293000 -348.688 -83.0177 35.0282 -83.0179 -110.126 -53.6058 35.0291 -53.6045 15.9858 GPRESSURE: 5293000 -322.359 -130.764 73.3307 -6.06675 -128.137 -17.4545 -9.77657 -110.977 105.816 PRESSAVG: 5293000 23.2028 -3.3967 1.06234 -3.39672 17.2011 -9.61402 1.06232 -9.61403 -35.9855 GPRESSAVG: 5293000 23.2811 -2.93946 0.901598 -3.73588 17.317 -9.03783 1.36343 -9.73949 -36.2397 TIMING: 5293000 CPU: 13869.1, 0.00258028/step Wall: 13869.1, 0.00258028/step, 3.37372 hours remaining, 209.871094 MB of memory in use. ENERGY: 5293000 611.6681 1816.2755 1716.3617 108.0277 -211970.8946 18092.9096 0.0000 0.0000 34825.8367 -154799.8152 302.0277 -189625.6519 -154704.4620 300.7587 -147.6092 -114.8932 563356.9280 1.4728 1.4528 PRESSURE: 5294000 -117.013 -2.42339 237.513 -2.42328 35.6982 -129.281 237.512 -129.281 -197.193 GPRESSURE: 5294000 -62.9462 10.6445 217.785 -11.9506 72.7004 -243.608 159.109 -152.249 -182.956 PRESSAVG: 5294000 20.444 -6.16882 -6.03173 -6.16881 -19.6421 -13.9599 -6.03176 -13.9599 9.78099 GPRESSAVG: 5294000 20.2708 -6.22072 -5.65043 -5.85328 -19.4292 -13.8693 -6.2142 -14.116 9.85387 TIMING: 5294000 CPU: 13871.7, 0.00256516/step Wall: 13871.7, 0.00256516/step, 3.35323 hours remaining, 209.921875 MB of memory in use. ENERGY: 5294000 608.5903 1822.4855 1745.7836 112.0576 -211959.4793 18076.1423 0.0000 0.0000 34585.7581 -155008.6618 299.9456 -189594.4199 -154915.7362 300.3341 -92.8361 -57.7340 561185.2435 3.5276 3.5651 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5295000 WRITING COORDINATES TO RESTART FILE AT STEP 5295000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5295000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5295000 26.4068 -48.5997 69.3718 -48.5991 -15.6756 12.1605 69.3723 12.1591 -8.22726 GPRESSURE: 5295000 92.6487 -29.2817 -28.3422 -20.0253 -13.0861 -12.0817 141.532 -28.5361 15.1518 PRESSAVG: 5295000 34.5295 -24.0407 3.282 -24.0408 -25.5634 -0.204874 3.28198 -0.204912 0.55614 GPRESSAVG: 5295000 34.9066 -23.5572 3.21039 -23.9633 -25.8767 -0.254131 3.21914 -0.188575 0.681091 TIMING: 5295000 CPU: 13874.5, 0.00286652/step Wall: 13874.5, 0.00286652/step, 3.74639 hours remaining, 210.062500 MB of memory in use. ENERGY: 5295000 638.0375 1795.6007 1715.9510 102.4550 -212210.3087 18375.3281 0.0000 0.0000 34650.0811 -154932.8553 300.5035 -189582.9364 -154832.4800 300.1564 0.8346 31.5715 563357.3339 3.1741 3.2370 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5295000 PRESSURE: 5296000 -15.249 84.7641 -212.389 84.7621 -114.766 163.47 -212.39 163.471 28.3423 GPRESSURE: 5296000 57.9499 140.909 -171.722 -47.8624 -136.037 146.047 -229.4 179.29 83.3673 PRESSAVG: 5296000 1.43647 10.0594 -7.69084 10.0594 -5.9728 28.0203 -7.69083 28.0203 -2.60797 GPRESSAVG: 5296000 1.36529 9.76976 -7.80043 10.0011 -5.70629 27.7975 -7.70923 28.2373 -2.76187 TIMING: 5296000 CPU: 13877.1, 0.00257755/step Wall: 13877.1, 0.00257755/step, 3.368 hours remaining, 210.062500 MB of memory in use. ENERGY: 5296000 613.0051 1788.9708 1742.1554 102.0506 -212234.6035 18260.4686 0.0000 0.0000 34479.8103 -155248.1428 299.0268 -189727.9531 -155158.3695 299.3863 -33.8910 1.7601 562427.5331 -2.3814 -2.3676 LDB: ============= START OF LOAD BALANCING ============== 13881 LDB: ============== END OF LOAD BALANCING =============== 13881 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13881 LDB: ============= START OF LOAD BALANCING ============== 13881.3 LDB: Largest compute 5795 load 0.019263 is 16.1% of average load 0.119609 LDB: Average compute 0.001343 is 1.1% of average load 0.119609 LDB: TIME 13881.3 LOAD: AVG 0.119609 MAX 0.166021 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.812 MB LDB: TIME 13881.3 LOAD: AVG 0.119609 MAX 0.166021 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.039 MB LDB: TIME 13881.3 LOAD: AVG 0.119609 MAX 0.166021 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.039 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13881.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13881.3 PRESSURE: 5297000 244.478 58.2178 56.7492 58.2175 114.893 -12.1699 56.7484 -12.169 -264.548 GPRESSURE: 5297000 162.74 54.2044 41.9832 19.4331 159.349 22.8929 72.701 3.7724 -125.291 PRESSAVG: 5297000 4.4642 -6.51507 -9.08198 -6.51507 12.4196 -4.67257 -9.08198 -4.67258 -16.8399 GPRESSAVG: 5297000 4.21377 -6.53935 -9.21514 -6.52855 12.5291 -4.65626 -8.8568 -4.16975 -16.6952 TIMING: 5297000 CPU: 13879.7, 0.00258114/step Wall: 13879.7, 0.00258114/step, 3.37198 hours remaining, 210.746094 MB of memory in use. ENERGY: 5297000 648.0493 1789.4699 1730.7287 94.2356 -212310.8741 18150.5967 0.0000 0.0000 34641.6385 -155256.1553 300.4303 -189897.7938 -155160.9971 299.2317 31.6077 65.5994 560162.8769 0.0146 0.0159 PRESSURE: 5298000 105.5 17.3713 114.868 17.3715 -208.254 -23.3314 114.866 -23.3332 82.9503 GPRESSURE: 5298000 169.546 116.694 37.4295 51.7375 -177.706 27.9868 181.424 -17.2181 80.3227 PRESSAVG: 5298000 47.8865 8.51266 -8.87643 8.51263 -40.155 -17.9209 -8.87645 -17.9209 0.993232 GPRESSAVG: 5298000 48.0145 8.58879 -9.08428 9.15849 -40.3229 -17.9647 -8.78572 -18.4164 0.972464 TIMING: 5298000 CPU: 13882.3, 0.00256464/step Wall: 13882.3, 0.00256464/step, 3.34971 hours remaining, 210.949219 MB of memory in use. ENERGY: 5298000 625.5843 1775.7429 1735.6050 103.9266 -212435.0097 18314.5646 0.0000 0.0000 34635.6324 -155243.9539 300.3782 -189879.5863 -155150.7855 299.4835 -6.6014 24.0543 561100.1430 2.9082 2.8880 PRESSURE: 5299000 -16.2357 -17.0627 90.0262 -17.0628 -148.062 -48.4692 90.0248 -48.4701 -224.566 GPRESSURE: 5299000 27.4852 -51.5423 87.0146 -54.3012 -91.8917 -47.1156 75.7491 -90.5837 -219.584 PRESSAVG: 5299000 39.9868 -6.71972 -24.7161 -6.71969 -45.3518 -39.0858 -24.7161 -39.0858 1.85746 GPRESSAVG: 5299000 40.1111 -6.6308 -24.0166 -6.9526 -45.2336 -39.477 -25.0706 -38.7849 1.39562 TIMING: 5299000 CPU: 13884.8, 0.00255795/step Wall: 13884.8, 0.00255795/step, 3.34025 hours remaining, 210.949219 MB of memory in use. ENERGY: 5299000 581.6797 1753.2779 1747.7699 110.3407 -211623.7459 17916.0995 0.0000 0.0000 34454.8673 -155059.7110 298.8105 -189514.5783 -154979.9281 299.2588 -129.6212 -94.6636 562192.7264 -1.1692 -1.2423 PRESSURE: 5300000 -294.011 -51.6867 -47.8719 -51.6861 -402.627 7.51409 -47.8724 7.51467 -139.666 GPRESSURE: 5300000 -306.768 4.17323 -23.8137 -107.765 -334.998 129.341 -46.7468 -2.17151 -94.2748 PRESSAVG: 5300000 17.3763 -19.0797 12.2673 -19.0797 16.0981 -11.6463 12.2673 -11.6462 -15.8793 GPRESSAVG: 5300000 17.1507 -19.036 11.957 -19.171 15.9372 -11.4297 12.2679 -11.5398 -15.6672 TIMING: 5300000 CPU: 13887.4, 0.00255569/step Wall: 13887.4, 0.00255569/step, 3.33659 hours remaining, 210.949219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5300000 660.3995 1710.5417 1762.9714 104.1886 -212098.8195 18018.2664 0.0000 0.0000 34147.6145 -155694.8375 296.1458 -189842.4519 -155602.9155 299.1030 -278.7681 -245.3468 563822.5858 5.8650 5.8069 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5300000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5300000 WRITING COORDINATES TO RESTART FILE AT STEP 5300000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5300000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 13891.3 LDB: ============== END OF LOAD BALANCING =============== 13891.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13891.3 LDB: ============= START OF LOAD BALANCING ============== 13891.6 LDB: Largest compute 5837 load 0.019516 is 16.3% of average load 0.119575 LDB: Average compute 0.001349 is 1.1% of average load 0.119575 LDB: TIME 13891.6 LOAD: AVG 0.119575 MAX 0.164405 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.871 MB LDB: TIME 13891.6 LOAD: AVG 0.119575 MAX 0.164405 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.074 MB LDB: TIME 13891.6 LOAD: AVG 0.119575 MAX 0.164405 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.074 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13891.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13891.6 PRESSURE: 5301000 -67.3782 -90.902 9.49452 -90.9029 -114.679 140.904 9.4956 140.904 -157.083 GPRESSURE: 5301000 -58.4221 -103.461 42.4794 -63.7578 -74.6271 118.298 -67.63 82.4809 -112.234 PRESSAVG: 5301000 7.65723 -0.617455 -6.95331 -0.617408 14.7758 -1.58848 -6.95331 -1.58847 -18.222 GPRESSAVG: 5301000 7.67492 -0.658264 -6.79614 -0.178805 14.6797 -1.49103 -6.82251 -1.89567 -18.1007 TIMING: 5301000 CPU: 13890, 0.0025865/step Wall: 13890, 0.0025865/step, 3.37609 hours remaining, 207.410156 MB of memory in use. ENERGY: 5301000 621.7297 1746.9012 1701.6015 95.6487 -212548.4640 18294.0633 0.0000 0.0000 34257.2506 -155831.2690 297.0966 -190088.5195 -155750.8991 297.8439 -113.0466 -81.7611 562309.0496 1.4037 1.4180 PRESSURE: 5302000 37.9295 -74.0336 -85.1822 -74.032 -10.183 -130.379 -85.183 -130.378 -47.789 GPRESSURE: 5302000 75.3279 -11.3145 -78.2756 -59.2042 60.1196 -125.673 -104.216 -61.1912 -47.198 PRESSAVG: 5302000 -14.1851 -17.2041 17.7966 -17.2041 15.7574 -8.10425 17.7966 -8.10423 15.792 GPRESSAVG: 5302000 -14.5005 -17.3218 17.8603 -17.126 15.7366 -8.17642 17.7734 -8.0596 16.1968 TIMING: 5302000 CPU: 13892.5, 0.00255259/step Wall: 13892.5, 0.00255259/step, 3.33113 hours remaining, 207.410156 MB of memory in use. ENERGY: 5302000 588.2954 1760.5535 1737.5244 97.9161 -212436.6129 18243.7329 0.0000 0.0000 34233.9990 -155774.5916 296.8950 -190008.5906 -155675.0156 298.0811 -6.6809 29.4165 560632.8932 5.7881 5.8110 PRESSURE: 5303000 -135.79 -49.9033 49.5558 -49.9019 4.60987 42.2751 49.556 42.2761 242.836 GPRESSURE: 5303000 -79.1973 29.2107 58.77 -26.6123 31.2264 61.7854 78.0448 -45.9848 246.88 PRESSAVG: 5303000 -12.7203 5.9834 -27.2179 5.98342 -29.4653 13.9723 -27.2179 13.9722 48.729 GPRESSAVG: 5303000 -12.3982 6.36717 -27.0513 5.7866 -29.4521 13.9834 -26.7109 13.964 48.4004 TIMING: 5303000 CPU: 13895.1, 0.00256332/step Wall: 13895.1, 0.00256332/step, 3.34442 hours remaining, 207.410156 MB of memory in use. ENERGY: 5303000 586.2876 1811.0977 1741.1422 114.9158 -212688.1536 18312.7907 0.0000 0.0000 34604.7459 -155517.1738 300.1103 -190121.9197 -155423.9886 297.8594 37.2187 66.3032 560644.7283 2.1811 2.1834 PRESSURE: 5304000 3.6738 -91.0692 -37.3304 -91.068 155.978 -23.8378 -37.33 -23.836 27.7487 GPRESSURE: 5304000 70.4904 -124.242 -70.1276 -156.541 185.273 -26.821 7.83997 -102.239 36.3099 PRESSAVG: 5304000 11.1769 28.7731 18.8695 28.7731 -4.63766 -28.2634 18.8695 -28.2634 5.47174 GPRESSAVG: 5304000 11.2287 29.1043 18.7364 28.1891 -4.74057 -28.3765 18.5803 -28.4899 5.38422 TIMING: 5304000 CPU: 13897.6, 0.00256572/step Wall: 13897.6, 0.00256572/step, 3.34684 hours remaining, 207.410156 MB of memory in use. ENERGY: 5304000 626.2609 1774.8246 1701.5759 97.1790 -212596.1176 18498.8578 0.0000 0.0000 34197.4720 -155699.9474 296.5782 -189897.4194 -155606.0305 298.4356 62.4669 97.3578 560365.6323 4.0036 3.9575 LDB: ============= START OF LOAD BALANCING ============== 13901.6 LDB: ============== END OF LOAD BALANCING =============== 13901.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13901.6 LDB: ============= START OF LOAD BALANCING ============== 13901.8 LDB: Largest compute 5837 load 0.018519 is 15.5% of average load 0.119668 LDB: Average compute 0.001340 is 1.1% of average load 0.119668 LDB: TIME 13901.8 LOAD: AVG 0.119668 MAX 0.164383 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.668 MB LDB: TIME 13901.8 LOAD: AVG 0.119668 MAX 0.164383 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.668 MB LDB: TIME 13901.8 LOAD: AVG 0.119668 MAX 0.164383 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.668 MB LDB: ============== END OF LOAD BALANCING =============== 13901.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13901.8 PRESSURE: 5305000 -198.78 89.8026 193.469 89.803 -152.036 106.485 193.47 106.487 -34.4536 GPRESSURE: 5305000 -127.332 138.581 151.208 91.9297 -158.978 60.9126 194.306 181.562 3.24939 PRESSAVG: 5305000 0.806875 2.39555 38.5266 2.39561 1.76933 -26.9841 38.5266 -26.9841 7.44169 GPRESSAVG: 5305000 0.374292 2.10725 37.9765 2.90279 1.94183 -27.0139 38.8878 -26.5349 7.69839 TIMING: 5305000 CPU: 13900.2, 0.00258031/step Wall: 13900.2, 0.00258031/step, 3.36515 hours remaining, 209.980469 MB of memory in use. ENERGY: 5305000 609.0096 1781.2313 1700.0524 90.9971 -212471.8027 18185.1446 0.0000 0.0000 34353.5301 -155751.8376 297.9316 -190105.3676 -155657.6429 298.1409 -128.4231 -94.3537 562423.8960 3.3393 3.3382 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5305000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5305000 WRITING COORDINATES TO RESTART FILE AT STEP 5305000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5305000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5306000 -96.8745 -61.4248 -113.119 -61.4251 117.916 55.0811 -113.12 55.0806 77.9903 GPRESSURE: 5306000 -72.1914 -42.2781 -110.789 -30.5334 134.893 53.4994 -105.462 20.6591 135.801 PRESSAVG: 5306000 -29.7396 15.9984 13.6959 15.9984 12.0542 -19.3538 13.6958 -19.3538 5.85197 GPRESSAVG: 5306000 -29.6029 15.9647 14.0945 16.208 11.93 -19.5711 13.7496 -19.1687 5.87377 TIMING: 5306000 CPU: 13902.9, 0.00264725/step Wall: 13902.9, 0.00264725/step, 3.45172 hours remaining, 210.472656 MB of memory in use. ENERGY: 5306000 610.5897 1841.2721 1732.7817 112.5873 -212970.3910 18507.3659 0.0000 0.0000 34530.0552 -155635.7391 299.4625 -190165.7944 -155535.7070 298.6392 33.0108 66.1678 560840.9682 -3.9445 -3.9330 PRESSURE: 5307000 -55.238 57.7417 -102.014 57.7416 -22.2994 -109.808 -102.015 -109.809 -94.4206 GPRESSURE: 5307000 -40.2238 31.1082 -110.997 122.362 -34.7726 -54.4983 -74.9328 -25.1529 -4.85145 PRESSAVG: 5307000 -31.152 25.4761 -17.147 25.4761 4.3871 -27.9458 -17.147 -27.9458 37.8416 GPRESSAVG: 5307000 -31.251 25.0654 -17.4505 25.7582 4.42476 -27.653 -17.1364 -28.1111 37.9825 TIMING: 5307000 CPU: 13905.4, 0.00256355/step Wall: 13905.4, 0.00256355/step, 3.34187 hours remaining, 210.472656 MB of memory in use. ENERGY: 5307000 625.3493 1832.3277 1737.4013 96.6771 -212344.8868 18240.5319 0.0000 0.0000 34382.3390 -155430.2606 298.1815 -189812.5996 -155333.6398 299.1915 -57.3193 -26.6160 561281.4394 3.6922 3.7188 PRESSURE: 5308000 87.1164 -25.7532 -39.6699 -25.7524 87.0864 12.0543 -39.6701 12.0548 -114.389 GPRESSURE: 5308000 127.517 -113.193 -105.16 -8.99211 104.811 80.7598 -27.5223 -47.5159 -61.7385 PRESSAVG: 5308000 -22.0583 -3.29438 1.13368 -3.29437 18.2575 -3.20317 1.13373 -3.20314 -1.45913 GPRESSAVG: 5308000 -22.0962 -3.22208 1.18151 -3.70467 18.0473 -3.27313 0.723732 -3.76412 -1.40396 TIMING: 5308000 CPU: 13908, 0.00256687/step Wall: 13908, 0.00256687/step, 3.34549 hours remaining, 210.472656 MB of memory in use. ENERGY: 5308000 613.8802 1821.4858 1732.5951 114.5618 -212315.8389 18364.8804 0.0000 0.0000 34433.9902 -155234.4455 298.6294 -189668.4356 -155148.7054 299.7693 19.9380 56.8632 562949.2906 -1.7533 -1.8176 LDB: ============= START OF LOAD BALANCING ============== 13911.9 LDB: ============== END OF LOAD BALANCING =============== 13911.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13911.9 LDB: ============= START OF LOAD BALANCING ============== 13912.2 LDB: Largest compute 5795 load 0.020074 is 16.8% of average load 0.119520 LDB: Average compute 0.001339 is 1.1% of average load 0.119520 LDB: TIME 13912.2 LOAD: AVG 0.11952 MAX 0.163319 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.754 MB LDB: TIME 13912.2 LOAD: AVG 0.11952 MAX 0.163319 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.828 MB LDB: TIME 13912.2 LOAD: AVG 0.11952 MAX 0.163319 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.828 MB LDB: ============== END OF LOAD BALANCING =============== 13912.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 13912.2 Info: useSync: 0 useProxySync: 0 PRESSURE: 5309000 275.465 -99.7715 -30.449 -99.7719 -31.3318 5.18501 -30.45 5.18457 71.0851 GPRESSURE: 5309000 360.143 -139.556 -10.711 -130.736 -41.1086 67.3431 2.84151 19.2575 105.099 PRESSAVG: 5309000 8.24499 -6.88413 -19.4338 -6.88412 -0.969586 -25.7021 -19.4338 -25.7021 -17.1766 GPRESSAVG: 5309000 8.27268 -6.73485 -19.1189 -6.69154 -0.937058 -25.9016 -19.177 -25.4376 -17.476 TIMING: 5309000 CPU: 13910.6, 0.00258041/step Wall: 13910.6, 0.00258041/step, 3.36242 hours remaining, 209.066406 MB of memory in use. ENERGY: 5309000 613.1687 1805.7654 1715.1729 107.3171 -212410.7775 18389.7878 0.0000 0.0000 34517.4218 -155262.1438 299.3530 -189779.5656 -155171.2318 299.5825 105.0727 141.3780 560919.9043 -3.3004 -3.3801 PRESSURE: 5310000 -56.7797 -165.832 -31.5692 -165.831 -50.1582 -187.885 -31.5693 -187.886 171.378 GPRESSURE: 5310000 -52.9486 -236.944 -82.6814 -169.427 54.5891 -54.6477 11.2529 -288.273 161.961 PRESSAVG: 5310000 1.07265 -43.2797 26.0281 -43.2797 -10.0384 5.9306 26.0281 5.93059 23.6412 GPRESSAVG: 5310000 1.08418 -43.4803 26.0179 -43.3916 -10.1944 5.7859 25.6315 5.54709 23.842 TIMING: 5310000 CPU: 13913.1, 0.00256424/step Wall: 13913.1, 0.00256424/step, 3.34064 hours remaining, 209.136719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5310000 553.3277 1833.1195 1711.4390 92.5837 -212419.2414 18347.4966 0.0000 0.0000 34497.1885 -155384.0865 299.1775 -189881.2750 -155289.0793 299.4577 21.4801 54.5337 560732.9700 4.8918 4.9106 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5310000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5310000 WRITING COORDINATES TO RESTART FILE AT STEP 5310000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5310000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5311000 -349.551 -28.2938 -176.528 -28.2944 -15.3876 -28.8212 -176.527 -28.8222 71.6284 GPRESSURE: 5311000 -268.82 -28.4384 -85.4672 -47.1864 -2.68679 -24.3551 -195.514 -24.955 79.9761 PRESSAVG: 5311000 -25.0328 -2.29532 -7.6159 -2.29529 -0.315661 6.26902 -7.61591 6.269 25.4518 GPRESSAVG: 5311000 -25.1718 -2.7714 -7.15246 -2.36393 0.0790561 6.60234 -8.08273 6.63933 25.3767 TIMING: 5311000 CPU: 13916.1, 0.0029288/step Wall: 13916.1, 0.0029288/step, 3.81477 hours remaining, 209.136719 MB of memory in use. ENERGY: 5311000 593.8239 1750.0226 1724.6126 98.2608 -211673.6835 17907.8429 0.0000 0.0000 34489.7495 -155109.3711 299.1130 -189599.1206 -155020.1813 299.4989 -97.7701 -63.8437 560574.3923 0.0345 0.0947 PRESSURE: 5312000 -175.492 -117.679 -84.3508 -117.679 58.6431 -128.206 -84.352 -128.206 64.0681 GPRESSURE: 5312000 -84.987 -140.229 -79.062 -103.424 39.5722 -145.803 -119.681 -125.254 101.909 PRESSAVG: 5312000 15.4298 -4.19381 -33.2192 -4.19377 -5.64265 -14.1575 -33.2193 -14.1574 7.64407 GPRESSAVG: 5312000 15.1331 -4.06681 -33.3331 -4.11666 -5.68724 -14.4329 -32.9408 -14.271 7.73415 TIMING: 5312000 CPU: 13918.6, 0.00256614/step Wall: 13918.6, 0.00256614/step, 3.34168 hours remaining, 209.136719 MB of memory in use. ENERGY: 5312000 597.0719 1815.1454 1740.3815 101.4291 -211774.1625 18097.4190 0.0000 0.0000 34744.5624 -154678.1532 301.3229 -189422.7155 -154585.4359 300.2825 -17.5937 18.8316 561421.1255 5.8104 5.7267 LDB: ============= START OF LOAD BALANCING ============== 13922.6 LDB: ============== END OF LOAD BALANCING =============== 13922.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13922.6 LDB: ============= START OF LOAD BALANCING ============== 13922.8 LDB: Largest compute 5795 load 0.020481 is 17.1% of average load 0.119516 LDB: Average compute 0.001338 is 1.1% of average load 0.119516 LDB: TIME 13922.8 LOAD: AVG 0.119516 MAX 0.166152 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.48 MB LDB: TIME 13922.8 LOAD: AVG 0.119516 MAX 0.166152 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.504 MB LDB: TIME 13922.8 LOAD: AVG 0.119516 MAX 0.166152 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.504 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13922.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13922.8 PRESSURE: 5313000 186.66 64.2947 -197.013 64.294 183.23 18.2864 -197.012 18.286 -22.828 GPRESSURE: 5313000 221.698 -18.2411 -133.04 207.006 255.461 34.3682 -223.853 -60.5878 -25.4669 PRESSAVG: 5313000 -27.2375 -25.368 3.72355 -25.368 -16.3741 16.4797 3.72353 16.4796 35.9593 GPRESSAVG: 5313000 -27.0921 -24.5984 3.38182 -25.6988 -16.5007 16.474 3.97106 16.4027 35.9541 TIMING: 5313000 CPU: 13921.2, 0.00259056/step Wall: 13921.2, 0.00259056/step, 3.37277 hours remaining, 209.578125 MB of memory in use. ENERGY: 5313000 609.2073 1800.1420 1715.7848 105.2450 -212416.6307 18703.4216 0.0000 0.0000 34487.2516 -154995.5784 299.0913 -189482.8299 -154900.4690 300.5874 115.6871 150.5640 563448.9642 -2.5508 -2.5462 PRESSURE: 5314000 -112.041 -10.6332 36.5599 -10.6335 92.9253 -30.5578 36.5607 -30.5568 101.82 GPRESSURE: 5314000 -68.4655 85.0997 -3.43834 -86.6669 117.064 -67.3965 88.8338 -25.8884 134.657 PRESSAVG: 5314000 -4.03792 17.7595 -3.66271 17.7595 9.54358 10.3782 -3.66272 10.3782 -0.98114 GPRESSAVG: 5314000 -3.76167 17.4532 -3.86671 17.9526 9.34828 10.6914 -3.46388 10.5549 -0.88997 TIMING: 5314000 CPU: 13923.8, 0.00258147/step Wall: 13923.8, 0.00258147/step, 3.36021 hours remaining, 209.578125 MB of memory in use. ENERGY: 5314000 610.8735 1804.0283 1742.4256 107.9504 -212067.3137 18244.8605 0.0000 0.0000 34533.7494 -155023.4260 299.4946 -189557.1754 -154930.5459 300.3524 27.5683 61.0853 561929.2312 1.5082 1.5655 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5315000 WRITING COORDINATES TO RESTART FILE AT STEP 5315000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5315000 37.1004 -22.0137 -144.003 -22.0144 -23.0165 -117.299 -144.003 -117.298 -37.8506 GPRESSURE: 5315000 81.4839 9.10311 -123.022 59.9911 -11.0551 -196.311 -160.973 -80.7368 12.6452 PRESSAVG: 5315000 -42.768 34.6998 10.0505 34.6998 39.5055 32.9788 10.0505 32.9788 6.7682 GPRESSAVG: 5315000 -43.0373 34.8906 9.95631 34.6986 39.6942 32.6872 10.6347 32.9463 6.71306 TIMING: 5315000 CPU: 13926.4, 0.00259091/step Wall: 13926.4, 0.00259091/step, 3.37178 hours remaining, 209.703125 MB of memory in use. ENERGY: 5315000 589.8884 1795.6089 1736.3392 108.6210 -212453.5235 18202.1497 0.0000 0.0000 34654.2440 -155366.6724 300.5396 -190020.9164 -155273.4770 299.8002 -7.9222 27.6913 559726.3725 1.1686 1.1233 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5315000 WRITING VELOCITIES TO RESTART FILE AT STEP 5315000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5316000 -231.524 166.813 50.1567 166.812 6.77927 -99.2591 50.1563 -99.2611 -51.2367 GPRESSURE: 5316000 -224.007 59.75 7.99059 176.122 48.6395 -33.6147 8.10023 -147.17 -5.67877 PRESSAVG: 5316000 -25.5483 -3.88676 -6.76658 -3.88672 19.6581 15.0473 -6.76657 15.0473 16.135 GPRESSAVG: 5316000 -25.5941 -4.41205 -6.75002 -3.93452 19.8655 15.1499 -7.12997 14.7798 15.9635 TIMING: 5316000 CPU: 13929, 0.00258552/step Wall: 13929, 0.00258551/step, 3.36404 hours remaining, 209.703125 MB of memory in use. ENERGY: 5316000 599.5423 1819.3614 1732.3993 100.6747 -212283.3149 18413.5486 0.0000 0.0000 34496.4783 -155121.3104 299.1713 -189617.7887 -155021.7041 300.2419 -91.9940 -60.3488 564281.7476 3.4149 3.4117 LDB: ============= START OF LOAD BALANCING ============== 13932.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 13932.9 LDB: =============== DONE WITH MIGRATION ================ 13932.9 LDB: ============= START OF LOAD BALANCING ============== 13933.2 LDB: Largest compute 5795 load 0.020750 is 17.3% of average load 0.119604 LDB: Average compute 0.001344 is 1.1% of average load 0.119604 LDB: TIME 13933.2 LOAD: AVG 0.119604 MAX 0.162395 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.531 MB LDB: TIME 13933.2 LOAD: AVG 0.119604 MAX 0.162395 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.543 MB LDB: TIME 13933.2 LOAD: AVG 0.119604 MAX 0.162395 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.543 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13933.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13933.2 PRESSURE: 5317000 -228.879 -4.5809 163.212 -4.5808 -143.864 75.0083 163.211 75.0088 -119.315 GPRESSURE: 5317000 -176.214 -48.9671 79.2661 -53.9119 -142.459 100.92 159.661 33.272 -70.5472 PRESSAVG: 5317000 -3.74779 5.02247 -7.99024 5.0225 -25.2985 17.53 -7.99024 17.53 39.4204 GPRESSAVG: 5317000 -3.74298 5.29269 -7.68916 4.84158 -25.5322 17.7407 -7.85743 17.2574 39.4318 TIMING: 5317000 CPU: 13931.6, 0.00258821/step Wall: 13931.6, 0.00258821/step, 3.36684 hours remaining, 209.878906 MB of memory in use. ENERGY: 5317000 618.9393 1808.8302 1711.9178 102.2897 -211741.3594 17986.9864 0.0000 0.0000 34428.1834 -155084.2126 298.5791 -189512.3960 -154997.4030 299.2801 -164.0192 -129.7400 562427.7946 3.4581 3.3856 PRESSURE: 5318000 -301.354 -97.0185 -58.1247 -97.0178 -8.45082 88.0075 -58.1253 88.0067 -248.493 GPRESSURE: 5318000 -278.574 -96.7001 -12.8194 -44.9445 64.2308 169.235 -79.6484 49.304 -242.754 PRESSAVG: 5318000 23.5117 -3.11266 1.32429 -3.11267 -25.1197 1.97428 1.32428 1.97427 -0.0253153 GPRESSAVG: 5318000 23.2872 -3.0155 1.35417 -3.04323 -25.2241 1.52402 1.11636 2.27874 0.401365 TIMING: 5318000 CPU: 13934.1, 0.00256853/step Wall: 13934.1, 0.00256853/step, 3.34051 hours remaining, 209.890625 MB of memory in use. ENERGY: 5318000 624.6116 1808.6162 1748.6687 94.1149 -211820.2699 17784.7385 0.0000 0.0000 34521.3932 -155238.1269 299.3874 -189759.5201 -155140.5153 299.7035 -186.0994 -152.3657 560662.5872 -0.5445 -0.5118 PRESSURE: 5319000 -28.2081 -55.7617 108.193 -55.7609 22.4208 -160.875 108.193 -160.875 19.7519 GPRESSURE: 5319000 -12.0777 -21.2092 78.2706 -84.9171 37.1674 -197.07 143.474 -181.747 90.1376 PRESSAVG: 5319000 4.40822 21.9915 -21.8071 21.9915 7.09291 39.5445 -21.8071 39.5444 -19.1697 GPRESSAVG: 5319000 4.2928 21.9482 -22.2131 21.9638 7.33317 39.8159 -21.5474 39.1483 -19.2545 TIMING: 5319000 CPU: 13936.7, 0.00257955/step Wall: 13936.7, 0.00257955/step, 3.35413 hours remaining, 209.890625 MB of memory in use. ENERGY: 5319000 644.4042 1779.2436 1696.8234 99.9475 -211865.3235 18205.4417 0.0000 0.0000 34598.0299 -154841.4332 300.0521 -189439.4631 -154744.5405 300.6718 4.6549 38.4091 560377.5711 -2.5562 -2.5429 PRESSURE: 5320000 40.0528 -42.4931 -107.531 -42.4936 -197.101 223.545 -107.532 223.545 -197.919 GPRESSURE: 5320000 96.4354 -8.4602 -74.7759 -64.4957 -172.389 171.096 -160.909 238.809 -178.244 PRESSAVG: 5320000 -16.2775 38.8158 8.25265 38.8158 22.8189 11.7433 8.25265 11.7434 -3.29334 GPRESSAVG: 5320000 -15.8635 38.5211 8.90535 38.5962 22.7666 11.7414 8.01346 11.8279 -3.47418 TIMING: 5320000 CPU: 13939.3, 0.00257257/step Wall: 13939.3, 0.00257257/step, 3.34434 hours remaining, 209.890625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5320000 587.1244 1820.8470 1738.4329 99.8182 -212245.4208 18067.6729 0.0000 0.0000 34776.4002 -155155.1252 301.5990 -189931.5254 -155066.0076 300.4103 -118.3225 -84.7326 561784.8617 1.0827 1.1430 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5320000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5320000 WRITING COORDINATES TO RESTART FILE AT STEP 5320000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5320000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 13943.3 LDB: ============== END OF LOAD BALANCING =============== 13943.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13943.3 LDB: ============= START OF LOAD BALANCING ============== 13943.6 LDB: Largest compute 5795 load 0.021862 is 18.3% of average load 0.119655 LDB: Average compute 0.001341 is 1.1% of average load 0.119655 LDB: TIME 13943.6 LOAD: AVG 0.119655 MAX 0.165142 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.652 MB LDB: TIME 13943.6 LOAD: AVG 0.119655 MAX 0.165142 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.672 MB LDB: TIME 13943.6 LOAD: AVG 0.119655 MAX 0.165142 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.672 MB LDB: ============== END OF LOAD BALANCING =============== 13943.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13943.6 PRESSURE: 5321000 127.49 30.991 -79.8674 30.9911 -72.9511 94.4342 -79.8678 94.4352 -64.6104 GPRESSURE: 5321000 169.848 -0.511292 -108.503 -12.3156 -86.8075 155.555 -66.8344 98.6945 4.32905 PRESSAVG: 5321000 -15.1472 0.844087 24.4494 0.844069 56.4905 18.004 24.4494 18.0039 -46.1588 GPRESSAVG: 5321000 -15.079 0.586292 24.0595 1.1149 56.2457 17.7754 24.2043 18.413 -45.7823 TIMING: 5321000 CPU: 13942, 0.00267186/step Wall: 13942, 0.00267186/step, 3.47268 hours remaining, 207.042969 MB of memory in use. ENERGY: 5321000 605.3058 1740.6129 1734.1712 117.0309 -212338.4684 18418.5768 0.0000 0.0000 34484.1428 -155238.6280 299.0644 -189722.7708 -155146.6127 299.4010 -3.3572 29.1230 562454.5323 -1.6051 -1.5385 PRESSURE: 5322000 55.1902 -120.325 17.972 -120.324 -258.262 37.6318 17.9718 37.6325 -15.5108 GPRESSURE: 5322000 57.837 -151.622 41.9433 -72.5956 -175.593 88.0278 -41.9106 8.16767 11.0629 PRESSAVG: 5322000 1.31631 -23.1706 7.85803 -23.1707 -1.90006 -1.85475 7.85804 -1.85479 3.34833 GPRESSAVG: 5322000 1.21454 -22.76 8.78701 -22.6942 -1.54968 -1.71661 7.53158 -2.21438 3.29024 TIMING: 5322000 CPU: 13944.5, 0.00257222/step Wall: 13944.5, 0.00257222/step, 3.34246 hours remaining, 207.042969 MB of memory in use. ENERGY: 5322000 613.8287 1794.4457 1729.6388 115.1677 -212028.0836 18141.3150 0.0000 0.0000 34490.0905 -155143.5971 299.1160 -189633.6876 -155046.3498 299.6914 -72.8608 -35.5643 563954.0947 0.9215 0.9850 PRESSURE: 5323000 -101.507 100.478 -121.977 100.479 -21.2128 -107.681 -121.978 -107.682 -70.5577 GPRESSURE: 5323000 -95.9022 43.3721 -65.8259 141.862 28.2975 -137.969 -79.5263 -87.7772 -26.7158 PRESSAVG: 5323000 -11.0648 11.7137 11.7588 11.7137 -10.344 9.93958 11.7588 9.9396 -6.09377 GPRESSAVG: 5323000 -11.2253 11.8926 11.0962 11.7656 -10.3767 10.2225 12.2701 10.2177 -6.12733 TIMING: 5323000 CPU: 13947.1, 0.00256656/step Wall: 13947.1, 0.00256656/step, 3.33439 hours remaining, 207.042969 MB of memory in use. ENERGY: 5323000 613.0189 1765.8487 1754.4950 96.7896 -212185.5317 18081.2475 0.0000 0.0000 34607.3754 -155266.7566 300.1331 -189874.1319 -155170.4092 299.9831 -64.4258 -31.4401 560700.5758 -9.1675 -9.2431 PRESSURE: 5324000 -218.674 44.2733 -12.3182 44.2728 -46.346 -40.2384 -12.3191 -40.2381 -153.983 GPRESSURE: 5324000 -191.849 33.6526 -6.60388 96.6484 -24.4265 62.0185 -112.182 -70.9197 -106.15 PRESSAVG: 5324000 -24.5259 12.5591 -4.88403 12.5591 22.055 -11.3678 -4.88406 -11.3678 19.5248 GPRESSAVG: 5324000 -24.6727 12.294 -4.93224 12.3488 22.2078 -11.4115 -5.30436 -11.1915 19.4318 TIMING: 5324000 CPU: 13949.7, 0.00257151/step Wall: 13949.7, 0.00257151/step, 3.3401 hours remaining, 207.042969 MB of memory in use. ENERGY: 5324000 610.2569 1830.2116 1699.9029 96.9543 -212050.8051 18076.3364 0.0000 0.0000 34413.2818 -155323.8612 298.4498 -189737.1431 -155239.6412 299.3450 -139.6675 -107.4752 561613.8209 5.6846 5.6556 LDB: ============= START OF LOAD BALANCING ============== 13953.6 LDB: ============== END OF LOAD BALANCING =============== 13953.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13953.6 LDB: ============= START OF LOAD BALANCING ============== 13953.9 LDB: Largest compute 5795 load 0.020192 is 16.9% of average load 0.119546 LDB: Average compute 0.001334 is 1.1% of average load 0.119546 LDB: TIME 13953.9 LOAD: AVG 0.119546 MAX 0.164453 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.043 MB LDB: TIME 13953.9 LOAD: AVG 0.119546 MAX 0.164453 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.246 MB LDB: TIME 13953.9 LOAD: AVG 0.119546 MAX 0.164453 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.246 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13953.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13953.9 PRESSURE: 5325000 -184.374 -189.322 121.966 -189.323 -87.5719 -43.159 121.965 -43.1577 -222.513 GPRESSURE: 5325000 -141.453 -170.432 120.915 -156.942 -38.2627 -12.7696 112.921 -59.9431 -229.687 PRESSAVG: 5325000 -5.55039 -4.26073 -41.2768 -4.26073 -13.9842 23.01 -41.2768 23.01 21.0695 GPRESSAVG: 5325000 -5.60988 -3.94314 -41.3467 -4.21919 -13.8493 22.7865 -40.9189 23.068 21.0249 TIMING: 5325000 CPU: 13952.3, 0.00258492/step Wall: 13952.3, 0.00258492/step, 3.35681 hours remaining, 208.835938 MB of memory in use. ENERGY: 5325000 616.7074 1806.6552 1734.5531 106.7885 -212363.9150 18138.7306 0.0000 0.0000 34480.7321 -155479.7480 299.0348 -189960.4801 -155387.8992 299.0466 -164.8194 -136.4673 562661.0448 0.5117 0.5219 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5325000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5325000 WRITING COORDINATES TO RESTART FILE AT STEP 5325000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5325000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5326000 -70.5763 28.4699 -54.765 28.4701 -109.757 -109.836 -54.7649 -109.836 -30.7983 GPRESSURE: 5326000 5.62054 97.5499 -91.0583 6.11516 -110.48 -15.6118 -76.1152 -76.1404 -2.54501 PRESSAVG: 5326000 10.6887 -5.21098 -53.3276 -5.21096 13.7053 16.4687 -53.3276 16.4688 -5.49926 GPRESSAVG: 5326000 10.8379 -5.50096 -53.4342 -5.41703 13.2971 16.6085 -52.9119 16.0921 -5.07718 TIMING: 5326000 CPU: 13954.9, 0.00260702/step Wall: 13954.9, 0.00260702/step, 3.38478 hours remaining, 209.164062 MB of memory in use. ENERGY: 5326000 611.3942 1837.0983 1731.8033 94.2250 -212600.7343 18288.9601 0.0000 0.0000 34568.6272 -155468.6263 299.7971 -190037.2534 -155374.3040 298.8397 -70.3771 -35.8016 562848.5897 6.2982 6.3526 PRESSURE: 5327000 200.063 -51.6378 84.2276 -51.638 241.076 7.57678 84.2272 7.5768 325.971 GPRESSURE: 5327000 220.048 -12.1772 170.553 -93.8459 269.418 106.311 103.725 -46.2731 370.55 PRESSAVG: 5327000 11.2928 -22.6929 -10.4975 -22.6929 18.0437 21.4384 -10.4975 21.4384 -24.8423 GPRESSAVG: 5327000 11.293 -22.2746 -10.8622 -23.1115 18.4109 21.6423 -10.9773 21.1207 -25.1963 TIMING: 5327000 CPU: 13957.4, 0.00256564/step Wall: 13957.4, 0.00256564/step, 3.33034 hours remaining, 209.164062 MB of memory in use. ENERGY: 5327000 567.9492 1775.0529 1741.9556 95.3363 -212859.3866 18813.0973 0.0000 0.0000 34475.2380 -155390.7572 298.9871 -189865.9952 -155302.4325 299.2033 255.7035 286.6721 560462.1235 1.4981 1.5026 PRESSURE: 5328000 34.6831 100.994 -63.273 100.994 -24.1388 -9.56569 -63.2736 -9.56542 -44.2091 GPRESSURE: 5328000 66.9923 132.479 -53.8353 104.96 -24.6474 -38.2152 -28.8876 -51.9652 17.1778 PRESSAVG: 5328000 5.44855 3.58047 16.7183 3.5805 -1.02589 3.47811 16.7183 3.47811 -0.187201 GPRESSAVG: 5328000 5.29808 3.06818 16.6576 3.85078 -1.14518 2.95706 16.8632 3.6973 -0.177687 TIMING: 5328000 CPU: 13960, 0.00256715/step Wall: 13960, 0.00256715/step, 3.33159 hours remaining, 209.164062 MB of memory in use. ENERGY: 5328000 588.5823 1756.9259 1750.6224 88.8197 -212078.6979 18141.4121 0.0000 0.0000 34464.1399 -155288.1957 298.8909 -189752.3356 -155185.7789 299.1541 -11.2216 19.8409 561859.9609 1.4118 1.3251 LDB: ============= START OF LOAD BALANCING ============== 13963.9 LDB: ============== END OF LOAD BALANCING =============== 13963.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13963.9 LDB: ============= START OF LOAD BALANCING ============== 13964.2 LDB: Largest compute 5795 load 0.020019 is 16.7% of average load 0.119623 LDB: Average compute 0.001338 is 1.1% of average load 0.119623 LDB: TIME 13964.2 LOAD: AVG 0.119623 MAX 0.162699 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.301 MB LDB: TIME 13964.2 LOAD: AVG 0.119623 MAX 0.162699 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.379 MB LDB: TIME 13964.2 LOAD: AVG 0.119623 MAX 0.162699 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.379 MB LDB: ============== END OF LOAD BALANCING =============== 13964.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13964.2 PRESSURE: 5329000 -38.3381 119.011 -116.255 119.012 118.596 85.1405 -116.255 85.1413 -289.635 GPRESSURE: 5329000 15.4437 188.147 -129.147 96.3954 107.559 57.7839 -116.661 7.98942 -237.712 PRESSAVG: 5329000 16.3846 -2.71303 0.379722 -2.71303 9.24886 -10.601 0.379714 -10.601 -23.7631 GPRESSAVG: 5329000 16.6197 -2.44576 0.923845 -2.40001 9.21159 -10.5965 0.127301 -10.4848 -23.8765 TIMING: 5329000 CPU: 13962.6, 0.00258154/step Wall: 13962.6, 0.00258154/step, 3.34954 hours remaining, 208.890625 MB of memory in use. ENERGY: 5329000 605.9262 1773.4809 1725.6748 104.5078 -212343.6676 18165.6634 0.0000 0.0000 34501.8916 -155466.5229 299.2183 -189968.4145 -155371.6710 299.1368 -69.7923 -38.2364 561966.8031 0.6234 0.6516 PRESSURE: 5330000 74.6488 -17.2566 -61.9912 -17.2568 247.96 -56.4055 -61.9908 -56.4061 202.234 GPRESSURE: 5330000 98.8933 -25.1534 -117.176 -7.15191 268.797 -143.543 53.7981 34.6881 243.938 PRESSAVG: 5330000 -1.50531 15.4256 -6.53847 15.4256 35.576 6.54663 -6.53846 6.54661 -17.9242 GPRESSAVG: 5330000 -1.56781 15.7695 -6.59294 15.2063 35.6297 6.89852 -6.40445 6.34063 -18.1556 TIMING: 5330000 CPU: 13965.2, 0.00257863/step Wall: 13965.2, 0.00257863/step, 3.34505 hours remaining, 208.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5330000 598.8726 1870.6529 1713.0186 78.7356 -212970.5855 18478.5704 0.0000 0.0000 34495.7141 -155735.0212 299.1647 -190230.7353 -155645.8706 299.4331 174.9477 203.8762 560472.5920 5.3822 5.3021 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5330000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5330000 WRITING COORDINATES TO RESTART FILE AT STEP 5330000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5330000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5331000 -165.583 -69.9251 104.103 -69.9245 -63.4176 -45.3011 104.104 -45.3012 -93.2112 GPRESSURE: 5331000 -129.295 -82.6357 143.988 -92.1136 7.91616 -69.5996 97.8637 -15.6166 -99.159 PRESSAVG: 5331000 4.35404 -16.8526 -0.013337 -16.8526 -7.27475 -7.53906 -0.0132896 -7.53907 7.85582 GPRESSAVG: 5331000 4.67877 -17.3743 0.0732776 -16.5972 -7.39347 -7.21281 0.0560546 -7.72359 7.75915 TIMING: 5331000 CPU: 13967.8, 0.002599/step Wall: 13967.8, 0.002599/step, 3.37076 hours remaining, 208.960938 MB of memory in use. ENERGY: 5331000 609.2645 1768.7413 1756.9420 98.0458 -212602.3901 18350.3595 0.0000 0.0000 34372.5759 -155646.4611 298.0968 -190019.0370 -155553.7908 298.2091 -107.4037 -73.5126 561101.8973 1.6450 1.6815 PRESSURE: 5332000 -204.163 -102.053 -23.4395 -102.053 28.2215 60.6397 -23.4392 60.6407 118.261 GPRESSURE: 5332000 -135.496 -104.746 -53.2389 -82.5947 57.3737 70.1333 23.1465 37.2313 114.483 PRESSAVG: 5332000 -52.1047 -6.38235 15.8731 -6.38237 3.44394 -4.60116 15.8731 -4.60119 47.6202 GPRESSAVG: 5332000 -52.4623 -6.5522 15.9935 -6.43141 3.56984 -4.74363 15.9649 -4.28657 47.929 TIMING: 5332000 CPU: 13970.3, 0.00257099/step Wall: 13970.3, 0.00257099/step, 3.33371 hours remaining, 208.960938 MB of memory in use. ENERGY: 5332000 558.7457 1802.7640 1738.5533 97.9688 -212569.7781 18315.0850 0.0000 0.0000 34518.5450 -155538.1162 299.3627 -190056.6612 -155445.3550 298.6850 -19.2267 12.1202 560174.0277 -0.3469 -0.3212 LDB: ============= START OF LOAD BALANCING ============== 13974.2 LDB: ============== END OF LOAD BALANCING =============== 13974.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13974.3 LDB: ============= START OF LOAD BALANCING ============== 13974.5 LDB: Largest compute 5795 load 0.021256 is 17.8% of average load 0.119620 LDB: Average compute 0.001342 is 1.1% of average load 0.119620 LDB: TIME 13974.5 LOAD: AVG 0.11962 MAX 0.161707 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.719 MB LDB: TIME 13974.5 LOAD: AVG 0.11962 MAX 0.161707 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.742 MB LDB: TIME 13974.5 LOAD: AVG 0.11962 MAX 0.161707 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.742 MB LDB: ============== END OF LOAD BALANCING =============== 13974.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13974.5 PRESSURE: 5333000 -239.663 29.2218 -167.745 29.2223 -354.785 83.2231 -167.744 83.2235 -70.3024 GPRESSURE: 5333000 -270.706 93.2879 -144.276 61.3086 -271.448 113.093 -169.252 56.5451 -34.8599 PRESSAVG: 5333000 0.00430821 6.57197 -16.9663 6.57194 1.09386 -3.2214 -16.9663 -3.2214 23.9044 GPRESSAVG: 5333000 0.193393 6.97356 -17.1771 6.4458 1.20708 -3.32935 -17.1314 -3.44473 23.7119 TIMING: 5333000 CPU: 13972.9, 0.00258183/step Wall: 13972.9, 0.00258183/step, 3.34705 hours remaining, 209.386719 MB of memory in use. ENERGY: 5333000 606.1262 1718.2034 1757.8481 102.0614 -211704.9623 17893.4049 0.0000 0.0000 34388.0215 -155239.2967 298.2308 -189627.3182 -155151.5654 298.8982 -221.5834 -192.3377 563304.5855 8.3342 8.3708 PRESSURE: 5334000 257.727 -121.552 60.5011 -121.551 -41.6346 86.4831 60.5022 86.4833 68.7877 GPRESSURE: 5334000 264.912 -63.1019 28.3716 -172.762 4.66257 22.3438 75.6578 154.705 124.155 PRESSAVG: 5334000 8.16095 -45.7195 10.7263 -45.7195 -5.24781 -5.41039 10.7263 -5.41045 -13.5794 GPRESSAVG: 5334000 8.14811 -45.4543 11.031 -45.6621 -5.25448 -5.49414 10.4688 -5.07333 -13.4896 TIMING: 5334000 CPU: 13975.5, 0.00256538/step Wall: 13975.5, 0.00256538/step, 3.32502 hours remaining, 209.421875 MB of memory in use. ENERGY: 5334000 601.1163 1719.1743 1748.3862 113.3559 -212445.1190 18362.1020 0.0000 0.0000 34372.2045 -155528.7798 298.0936 -189900.9843 -155433.5309 299.1112 94.9601 131.2433 560222.2816 -3.5554 -3.5320 PRESSURE: 5335000 -80.2633 -4.66886 -91.9124 -4.66917 -281.125 5.69195 -91.9128 5.69342 -222.716 GPRESSURE: 5335000 -93.8122 -10.1509 -185.816 7.00877 -259.685 46.035 8.01406 37.6059 -150.76 PRESSAVG: 5335000 4.09353 -16.8665 0.161444 -16.8665 -0.287315 -13.9651 0.161479 -13.9651 -1.06529 GPRESSAVG: 5335000 3.92076 -17.3098 -0.127288 -16.6738 -0.433832 -14.0017 0.392081 -14.2293 -0.887762 TIMING: 5335000 CPU: 13978, 0.00257546/step Wall: 13978, 0.00257546/step, 3.33736 hours remaining, 209.421875 MB of memory in use. ENERGY: 5335000 624.9971 1782.6113 1739.7440 106.2397 -212435.3833 18022.7448 0.0000 0.0000 34617.9691 -155541.0772 300.2250 -190159.0464 -155450.8171 298.8181 -194.7011 -168.0858 561664.0856 0.9136 0.8664 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5335000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5335000 WRITING COORDINATES TO RESTART FILE AT STEP 5335000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5335000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5336000 -82.8984 -99.73 24.7127 -99.7307 -178.805 -71.6467 24.712 -71.6439 -45.3372 GPRESSURE: 5336000 -29.9092 -170.257 -10.9532 -16.0349 -87.9693 -80.273 8.0227 -76.1705 -89.5333 PRESSAVG: 5336000 -5.43082 2.54109 18.1331 2.54107 -30.8132 8.62496 18.1331 8.62499 45.2088 GPRESSAVG: 5336000 -5.48705 2.32574 18.2042 2.34384 -30.8378 8.58995 17.5937 8.63118 45.0523 TIMING: 5336000 CPU: 13980.7, 0.0026861/step Wall: 13980.7, 0.0026861/step, 3.47999 hours remaining, 209.546875 MB of memory in use. ENERGY: 5336000 606.8205 1814.5443 1726.7488 101.2570 -212555.8734 18273.9103 0.0000 0.0000 34729.0586 -155303.5338 301.1884 -190032.5924 -155208.0611 299.1916 -102.3468 -69.1373 561962.9691 2.9883 2.9091 LDB: ============= START OF LOAD BALANCING ============== 13984.7 LDB: ============== END OF LOAD BALANCING =============== 13984.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13984.7 LDB: ============= START OF LOAD BALANCING ============== 13984.9 LDB: Largest compute 5795 load 0.022125 is 18.5% of average load 0.119593 LDB: Average compute 0.001338 is 1.1% of average load 0.119593 LDB: TIME 13984.9 LOAD: AVG 0.119593 MAX 0.16424 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.289 MB LDB: TIME 13984.9 LOAD: AVG 0.119593 MAX 0.16424 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.289 MB LDB: TIME 13984.9 LOAD: AVG 0.119593 MAX 0.16424 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.289 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13984.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13984.9 PRESSURE: 5337000 28.6451 36.7485 9.52277 36.748 -15.195 -40.8402 9.52168 -40.8407 106.514 GPRESSURE: 5337000 109.949 -13.8131 -61.8348 31.3703 22.3773 -1.74248 165.416 -12.6986 93.0089 PRESSAVG: 5337000 -0.342825 15.4982 3.09837 15.4982 -7.57305 3.47248 3.09837 3.47243 -7.77746 GPRESSAVG: 5337000 -0.00623577 15.4667 3.07872 15.7583 -7.64839 3.57998 3.57124 3.48719 -7.43093 TIMING: 5337000 CPU: 13983.3, 0.00258205/step Wall: 13983.3, 0.00258205/step, 3.34447 hours remaining, 207.304688 MB of memory in use. ENERGY: 5337000 630.2859 1791.2689 1770.4363 99.5437 -212326.7866 18295.1115 0.0000 0.0000 34206.9343 -155533.2060 296.6603 -189740.1402 -155440.5295 298.3963 39.9881 75.1118 561754.6769 -5.2311 -5.0285 PRESSURE: 5338000 -69.359 8.1866 -193.4 8.18656 31.9379 -53.8928 -193.398 -53.8916 -204.549 GPRESSURE: 5338000 -24.4528 77.1664 -229.866 -57.6224 59.7331 -33.3173 -173.169 -4.37386 -180.947 PRESSAVG: 5338000 -20.354 -21.6586 4.37549 -21.6585 22.4082 34.0145 4.3755 34.0145 -20.4115 GPRESSAVG: 5338000 -20.3914 -21.4142 4.50756 -21.451 22.3998 34.2201 4.61095 33.9165 -20.23 TIMING: 5338000 CPU: 13985.9, 0.00257215/step Wall: 13985.9, 0.00257215/step, 3.33093 hours remaining, 207.507812 MB of memory in use. ENERGY: 5338000 596.7221 1819.7221 1723.3980 101.2267 -212242.8698 18067.7789 0.0000 0.0000 34722.8271 -155211.1950 301.1344 -189934.0221 -155120.0188 298.5521 -80.6568 -48.5554 560819.4374 -6.1191 -6.0739 PRESSURE: 5339000 -257.939 -38.0591 24.4534 -38.0588 31.7283 -138.873 24.4533 -138.874 -166.907 GPRESSURE: 5339000 -304.025 -84.6591 33.1826 -40.9762 95.5341 -122.494 115.731 -127.256 -92.1022 PRESSAVG: 5339000 -20.1466 28.0917 -9.68915 28.0917 -0.080847 4.55378 -9.68913 4.55377 25.2814 GPRESSAVG: 5339000 -20.0731 28.0486 -9.69506 27.6661 0.0973577 4.41789 -10.3713 4.58454 24.9205 TIMING: 5339000 CPU: 13988.5, 0.00257825/step Wall: 13988.5, 0.00257825/step, 3.33812 hours remaining, 207.507812 MB of memory in use. ENERGY: 5339000 617.3718 1834.6504 1740.5809 100.9265 -211771.1921 17959.7109 0.0000 0.0000 34306.9997 -155210.9518 297.5281 -189517.9515 -155117.8503 299.7417 -131.0392 -100.1978 563380.3589 1.6846 1.6482 PRESSURE: 5340000 -268.417 -112.54 -90.3296 -112.54 -191.992 58.9446 -90.3294 58.9425 24.0082 GPRESSURE: 5340000 -218.962 -127.53 -126.259 -179.899 -151.978 112.223 -46.6116 -7.80225 26.2623 PRESSAVG: 5340000 -17.6324 0.784065 0.302025 0.784084 40.0888 13.0081 0.302015 13.0081 -18.0535 GPRESSAVG: 5340000 -17.7416 0.558509 0.497487 1.20045 40.0871 12.7593 0.605004 12.804 -18.1498 TIMING: 5340000 CPU: 13991, 0.00257863/step Wall: 13991, 0.00257863/step, 3.33789 hours remaining, 207.507812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5340000 614.3775 1860.0983 1706.1068 93.7800 -212598.2028 18312.3941 0.0000 0.0000 34584.4938 -155426.9523 299.9347 -190011.4461 -155332.2929 299.6182 -145.4669 -114.8926 562506.0301 1.4676 1.3985 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5340000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5340000 WRITING COORDINATES TO RESTART FILE AT STEP 5340000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5340000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 13995 LDB: ============== END OF LOAD BALANCING =============== 13995 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13995 LDB: ============= START OF LOAD BALANCING ============== 13995.3 LDB: Largest compute 5795 load 0.020413 is 17.1% of average load 0.119497 LDB: Average compute 0.001336 is 1.1% of average load 0.119497 LDB: TIME 13995.3 LOAD: AVG 0.119497 MAX 0.16458 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.562 MB LDB: TIME 13995.3 LOAD: AVG 0.119497 MAX 0.16458 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.766 MB LDB: TIME 13995.3 LOAD: AVG 0.119497 MAX 0.16458 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.766 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13995.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13995.3 PRESSURE: 5341000 -216.306 -136.509 19.1028 -136.509 125.929 80.077 19.1019 80.0778 -83.8478 GPRESSURE: 5341000 -163.563 -97.6285 -4.87747 -182.426 154.755 128.59 -1.78821 61.755 -80.99 PRESSAVG: 5341000 10.2092 -11.4255 -21.1264 -11.4255 -20.0198 -16.4821 -21.1264 -16.4821 8.81869 GPRESSAVG: 5341000 10.3637 -11.3059 -21.4717 -11.0742 -20.0376 -16.3637 -21.0744 -16.2073 8.6776 TIMING: 5341000 CPU: 13993.7, 0.00265252/step Wall: 13993.7, 0.00265252/step, 3.43281 hours remaining, 208.253906 MB of memory in use. ENERGY: 5341000 626.6455 1793.3160 1736.7874 92.2311 -212570.1142 18275.2024 0.0000 0.0000 34552.7445 -155493.1874 299.6593 -190045.9318 -155401.8850 299.0110 -58.0751 -29.9327 560567.1580 -0.3306 -0.3321 PRESSURE: 5342000 83.0296 -141.05 -3.65674 -141.051 -170.551 -27.1095 -3.65749 -27.109 -116.832 GPRESSURE: 5342000 114.024 -154.341 -9.75133 -137.167 -120.432 -76.7112 -14.4401 -35.5203 -94.6841 PRESSAVG: 5342000 35.3706 6.5414 3.77613 6.54144 6.41417 -8.59572 3.77617 -8.5957 -10.0531 GPRESSAVG: 5342000 35.1448 6.46557 3.88565 6.14586 6.51225 -8.86472 3.26908 -8.59981 -10.0576 TIMING: 5342000 CPU: 13996.3, 0.00256846/step Wall: 13996.3, 0.00256846/step, 3.3233 hours remaining, 208.457031 MB of memory in use. ENERGY: 5342000 626.1926 1781.8223 1737.0708 99.6146 -212752.8524 18369.3773 0.0000 0.0000 34798.0323 -155340.7426 301.7866 -190138.7749 -155249.9543 299.0468 -68.1178 -33.6974 561383.8706 10.5772 10.5331 PRESSURE: 5343000 -113.52 6.63787 -50.5067 6.63777 -163.65 -106.738 -50.5069 -106.737 -340.366 GPRESSURE: 5343000 -70.8806 -22.6577 -17.3862 -33.5882 -109.694 -121.132 -29.3257 -54.2058 -341.331 PRESSAVG: 5343000 26.3619 -2.89291 -8.93889 -2.89286 17.187 -35.4397 -8.93888 -35.4397 -27.4791 GPRESSAVG: 5343000 26.4859 -2.87093 -8.483 -2.945 16.9473 -35.1092 -8.53437 -35.7003 -27.3392 TIMING: 5343000 CPU: 13998.8, 0.00256509/step Wall: 13998.8, 0.00256509/step, 3.31823 hours remaining, 208.457031 MB of memory in use. ENERGY: 5343000 613.3716 1784.6067 1727.8907 125.7018 -212073.6011 17884.2521 0.0000 0.0000 34421.8378 -155515.9405 298.5240 -189937.7783 -155418.2717 298.8488 -205.8452 -173.9686 561979.5415 5.3566 5.3647 PRESSURE: 5344000 -48.6274 -31.9776 -24.7067 -31.9777 -146.969 116.039 -24.7059 116.04 38.8489 GPRESSURE: 5344000 -23.927 -112.303 -122.393 -41.7686 -84.422 65.6426 50.182 163.341 60.3874 PRESSAVG: 5344000 -12.7954 21.4468 -2.6134 21.4467 8.50624 -15.5214 -2.61343 -15.5213 10.9274 GPRESSAVG: 5344000 -12.9181 21.4271 -2.89439 21.6687 8.46545 -15.2972 -2.28914 -15.3127 11.0133 TIMING: 5344000 CPU: 14001.4, 0.0025666/step Wall: 14001.4, 0.0025666/step, 3.31947 hours remaining, 208.457031 MB of memory in use. ENERGY: 5344000 600.1971 1792.4348 1716.3071 104.3852 -212642.8645 18344.7571 0.0000 0.0000 34730.5401 -155354.2431 301.2013 -190084.7832 -155259.7614 299.5506 -52.2491 -15.9872 561607.3291 2.2128 2.1869 LDB: ============= START OF LOAD BALANCING ============== 14005.3 LDB: ============== END OF LOAD BALANCING =============== 14005.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14005.3 LDB: ============= START OF LOAD BALANCING ============== 14005.6 LDB: Largest compute 5795 load 0.021269 is 17.8% of average load 0.119665 LDB: Average compute 0.001334 is 1.1% of average load 0.119665 LDB: TIME 14005.6 LOAD: AVG 0.119665 MAX 0.163269 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.516 MB LDB: TIME 14005.6 LOAD: AVG 0.119665 MAX 0.163269 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.516 MB LDB: TIME 14005.6 LOAD: AVG 0.119665 MAX 0.163269 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.516 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14005.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14005.6 PRESSURE: 5345000 -13.2089 -68.8328 165.305 -68.8331 -66.2771 8.3166 165.306 8.31796 82.0471 GPRESSURE: 5345000 -12.4811 -122.301 184.942 -24.5656 11.0731 -14.6554 155.19 -5.41093 105.539 PRESSAVG: 5345000 23.4822 -21.8314 8.70442 -21.8314 -22.6969 5.52033 8.70444 5.52036 9.44003 GPRESSAVG: 5345000 23.6843 -22.0187 9.02253 -21.788 -22.6307 5.5221 8.63934 5.80708 9.20644 TIMING: 5345000 CPU: 14004, 0.00258382/step Wall: 14004, 0.00258382/step, 3.34102 hours remaining, 208.617188 MB of memory in use. ENERGY: 5345000 564.1920 1784.7222 1743.5850 106.2248 -212175.2986 18168.3890 0.0000 0.0000 34543.4196 -155264.7660 299.5784 -189808.1855 -155170.1075 299.6470 0.8537 34.7104 563301.4699 3.4084 3.4200 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5345000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5345000 WRITING COORDINATES TO RESTART FILE AT STEP 5345000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5345000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5346000 -132.173 69.4388 -4.44537 69.4386 -400.312 -151.331 -4.44352 -151.331 19.7958 GPRESSURE: 5346000 -70.892 88.1811 -62.2465 127.101 -321.44 -100.463 4.99295 -217.724 1.56098 PRESSAVG: 5346000 2.62422 -12.492 13.0987 -12.4919 25.2944 24.4981 13.0987 24.4981 -11.5061 GPRESSAVG: 5346000 2.74039 -12.0252 12.7739 -12.4207 25.2257 24.1716 13.2338 24.5235 -11.5546 TIMING: 5346000 CPU: 14006.6, 0.00259262/step Wall: 14006.6, 0.00259262/step, 3.35168 hours remaining, 208.687500 MB of memory in use. ENERGY: 5346000 577.6714 1833.8411 1738.7130 109.7104 -212146.6267 18063.7005 0.0000 0.0000 34487.5159 -155335.4743 299.0936 -189822.9903 -155235.4870 299.3300 -170.8967 -130.2569 562515.7550 5.4708 5.4705 PRESSURE: 5347000 327.867 73.9042 -103.328 73.9056 37.3298 48.5403 -103.328 48.5392 138.612 GPRESSURE: 5347000 348.648 138.351 -80.6815 46.0256 49.5776 -72.4574 -26.679 68.9032 209.799 PRESSAVG: 5347000 20.2944 8.7849 39.2596 8.78492 20.8492 -0.965418 39.2597 -0.965428 -25.1629 GPRESSAVG: 5347000 20.1992 8.54858 39.6259 8.72729 20.4753 -0.607401 38.9718 -0.829176 -24.6469 TIMING: 5347000 CPU: 14009.2, 0.00257761/step Wall: 14009.2, 0.00257761/step, 3.33156 hours remaining, 208.687500 MB of memory in use. ENERGY: 5347000 589.7417 1828.0050 1737.7049 103.5686 -212118.6264 18277.7908 0.0000 0.0000 34683.9579 -154897.8574 300.7973 -189581.8153 -154805.2149 299.9599 167.9361 202.6746 560878.0360 5.3269 5.3426 PRESSURE: 5348000 33.7477 -31.9458 -107.589 -31.9458 68.5549 -10.7371 -107.59 -10.7354 -15.4071 GPRESSURE: 5348000 61.4168 -130.137 -103.284 -58.0372 83.7577 6.70155 -108.464 47.1113 44.8862 PRESSAVG: 5348000 27.6892 25.218 -4.80255 25.218 -7.31823 12.6175 -4.80255 12.6175 -6.87153 GPRESSAVG: 5348000 27.5004 25.1275 -4.77937 25.0134 -7.10398 12.5897 -4.45422 12.3687 -7.05366 TIMING: 5348000 CPU: 14011.7, 0.0025772/step Wall: 14011.7, 0.0025772/step, 3.33031 hours remaining, 208.890625 MB of memory in use. ENERGY: 5348000 605.7218 1801.1299 1702.4556 111.0943 -212452.2005 18303.2366 0.0000 0.0000 34475.9953 -155452.5671 298.9937 -189928.5623 -155359.8270 299.4540 28.9651 63.3536 561458.7935 4.4998 4.4476 LDB: ============= START OF LOAD BALANCING ============== 14015.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 14015.7 LDB: =============== DONE WITH MIGRATION ================ 14015.7 LDB: ============= START OF LOAD BALANCING ============== 14015.9 LDB: Largest compute 5795 load 0.020850 is 17.4% of average load 0.119517 LDB: Average compute 0.001329 is 1.1% of average load 0.119517 LDB: TIME 14015.9 LOAD: AVG 0.119517 MAX 0.163447 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.406 MB LDB: TIME 14015.9 LOAD: AVG 0.119517 MAX 0.163447 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.41 MB LDB: TIME 14015.9 LOAD: AVG 0.119517 MAX 0.163447 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.41 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14015.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14015.9 PRESSURE: 5349000 -237.983 95.822 1.04058 95.8213 -169.336 47.2114 1.04103 47.2114 -240.85 GPRESSURE: 5349000 -228.124 64.4655 30.171 70.0152 -168.916 -21.3868 -49.476 13.7955 -157.965 PRESSAVG: 5349000 19.5092 -11.5425 -2.30097 -11.5426 3.34403 -21.2488 -2.30097 -21.2488 -0.170891 GPRESSAVG: 5349000 19.2684 -11.7156 -2.02458 -11.613 3.38131 -21.1525 -2.58765 -21.1322 -0.403208 TIMING: 5349000 CPU: 14014.3, 0.00258429/step Wall: 14014.3, 0.00258429/step, 3.33876 hours remaining, 208.582031 MB of memory in use. ENERGY: 5349000 604.3097 1818.8623 1717.2241 110.8393 -212483.3379 18117.3330 0.0000 0.0000 34436.7265 -155678.0430 298.6532 -190114.7695 -155591.4270 298.3517 -216.0565 -185.0020 563318.4972 7.5608 7.4155 PRESSURE: 5350000 -181.174 -62.2071 102.423 -62.207 -85.2867 25.2352 102.423 25.236 -191.223 GPRESSURE: 5350000 -218.918 -20.5085 95.0042 6.16245 -1.06021 -47.8738 67.093 9.60461 -139.1 PRESSAVG: 5350000 -7.40578 -20.4626 9.77917 -20.4626 -15.3161 9.81799 9.77913 9.81795 25.1431 GPRESSAVG: 5350000 -7.19334 -20.2913 9.45039 -19.9994 -15.229 9.56737 10.0382 10.1165 24.8504 TIMING: 5350000 CPU: 14016.9, 0.00257354/step Wall: 14016.9, 0.00257354/step, 3.32415 hours remaining, 208.671875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5350000 589.0223 1782.7317 1684.4615 109.5942 -212091.0973 18006.1680 0.0000 0.0000 34555.4309 -155363.6887 299.6826 -189919.1196 -155270.2231 299.1381 -152.5609 -119.6929 562332.9462 0.8071 0.8094 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5350000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5350000 WRITING COORDINATES TO RESTART FILE AT STEP 5350000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5350000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5351000 26.8665 131.927 -39.0973 131.927 -101.952 -50.381 -39.0972 -50.3809 -353.722 GPRESSURE: 5351000 47.6273 93.7806 -100.005 78.3578 -73.9297 -136.662 21.503 21.4469 -313.262 PRESSAVG: 5351000 21.4639 -5.91378 -3.19026 -5.91378 -14.1615 -8.36422 -3.1903 -8.3642 -11.1717 GPRESSAVG: 5351000 21.5101 -5.83845 -3.03336 -6.22697 -14.5194 -8.59298 -3.55845 -8.18308 -10.7213 TIMING: 5351000 CPU: 14019.6, 0.00267435/step Wall: 14019.6, 0.00267435/step, 3.45362 hours remaining, 208.671875 MB of memory in use. ENERGY: 5351000 640.0348 1797.3102 1729.4232 97.6415 -211953.7231 17843.5834 0.0000 0.0000 34389.2874 -155456.4426 298.2417 -189845.7301 -155361.7822 299.2425 -142.9357 -113.1881 561812.6272 -1.2898 -1.2435 PRESSURE: 5352000 66.0729 84.9496 174.046 84.9495 -181.253 80.7798 174.045 80.7808 -165.064 GPRESSURE: 5352000 34.7837 133.224 218.69 50.4643 -98.5306 81.2287 137.722 97.0257 -127.295 PRESSAVG: 5352000 4.63527 9.85391 -5.7224 9.8539 -1.10549 -0.13361 -5.72237 -0.133654 -9.13791 GPRESSAVG: 5352000 4.44921 9.89753 -5.72708 9.94018 -0.598273 0.0809054 -5.39531 -0.429201 -9.37161 TIMING: 5352000 CPU: 14022.1, 0.0025663/step Wall: 14022.1, 0.0025663/step, 3.31337 hours remaining, 208.671875 MB of memory in use. ENERGY: 5352000 619.6538 1805.7569 1743.3782 97.7215 -212249.4733 18236.5573 0.0000 0.0000 34090.4758 -155655.9298 295.6503 -189746.4056 -155559.7202 298.6885 -93.4148 -63.6806 561864.4957 -1.8694 -1.8402 LDB: ============= START OF LOAD BALANCING ============== 14026 LDB: ============== END OF LOAD BALANCING =============== 14026 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14026.1 LDB: ============= START OF LOAD BALANCING ============== 14026.3 LDB: Largest compute 5837 load 0.018553 is 15.5% of average load 0.119497 LDB: Average compute 0.001336 is 1.1% of average load 0.119497 LDB: TIME 14026.3 LOAD: AVG 0.119497 MAX 0.162478 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.527 MB LDB: TIME 14026.3 LOAD: AVG 0.119497 MAX 0.162478 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.527 MB LDB: TIME 14026.3 LOAD: AVG 0.119497 MAX 0.162478 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.527 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14026.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14026.3 PRESSURE: 5353000 -53.4903 -88.6374 220.501 -88.6372 69.7951 -39.108 220.5 -39.1088 -161.943 GPRESSURE: 5353000 -23.9747 -91.1487 263.323 -72.38 128.053 -29.7517 218.365 -107.717 -145.961 PRESSAVG: 5353000 -19.0905 -6.06022 30.9925 -6.06025 0.933028 -19.5151 30.9925 -19.5151 37.528 GPRESSAVG: 5353000 -18.7658 -5.74164 31.2031 -6.08621 0.516945 -19.8245 31.0503 -19.8047 37.5404 TIMING: 5353000 CPU: 14024.7, 0.00257809/step Wall: 14024.7, 0.00257809/step, 3.32789 hours remaining, 207.734375 MB of memory in use. ENERGY: 5353000 619.2006 1841.1199 1713.6488 102.2399 -212606.2652 18330.4804 0.0000 0.0000 34286.8618 -155712.7137 297.3534 -189999.5755 -155617.5728 298.1394 -48.5462 -13.9609 561179.2609 6.4568 6.4305 PRESSURE: 5354000 -11.2779 67.7074 63.1705 67.7063 186.127 74.2005 63.1708 74.1992 24.6971 GPRESSURE: 5354000 14.922 26.7972 103.237 124.598 253.513 13.2087 -19.1785 68.4258 38.8546 PRESSAVG: 5354000 6.09528 -15.9192 -5.79103 -15.9192 -4.80416 -18.7992 -5.79102 -18.7992 4.32715 GPRESSAVG: 5354000 5.98771 -16.0541 -6.09981 -16.4002 -4.66409 -18.7226 -5.83672 -18.3237 4.28709 TIMING: 5354000 CPU: 14027.3, 0.00256217/step Wall: 14027.3, 0.00256217/step, 3.30663 hours remaining, 207.734375 MB of memory in use. ENERGY: 5354000 632.5521 1751.5802 1719.0442 97.9260 -213071.8792 18621.7648 0.0000 0.0000 34403.9473 -155845.0647 298.3689 -190249.0119 -155754.3734 297.7900 66.5155 102.4300 561314.1185 1.8728 1.8702 PRESSURE: 5355000 -42.1826 -78.58 -96.2439 -78.5807 -264.161 -14.7945 -96.2443 -14.7956 -176.797 GPRESSURE: 5355000 -33.1473 -88.6985 -42.8613 -117.684 -173.737 -89.7322 -61.2087 63.6951 -173.626 PRESSAVG: 5355000 -10.6279 -7.27268 9.92496 -7.27263 -6.23667 -11.0303 9.92497 -11.0303 7.45697 GPRESSAVG: 5355000 -10.5903 -7.83426 9.81424 -6.47833 -6.33093 -10.756 10.3301 -11.6225 7.61191 TIMING: 5355000 CPU: 14029.8, 0.00257051/step Wall: 14029.8, 0.00257051/step, 3.31667 hours remaining, 207.992188 MB of memory in use. ENERGY: 5355000 616.4606 1742.3611 1725.3673 93.2153 -212420.2632 18192.9019 0.0000 0.0000 34294.7841 -155755.1730 297.4222 -190049.9571 -155658.6955 297.4835 -161.0468 -126.8367 561839.4263 -3.1359 -3.1031 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5355000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5355000 WRITING COORDINATES TO RESTART FILE AT STEP 5355000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5355000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5356000 164.986 143.07 -108.232 143.071 30.1576 -13.1932 -108.232 -13.1935 416.696 GPRESSURE: 5356000 111.299 59.8104 -119.134 206.417 113.663 -63.8992 -25.0746 -54.8907 486.685 PRESSAVG: 5356000 -6.96667 -14.0174 -4.72287 -14.0174 -8.42621 6.49023 -4.72284 6.49022 13.091 GPRESSAVG: 5356000 -6.76593 -13.3858 -4.47128 -14.4386 -8.46359 5.78169 -5.10311 7.02187 12.9903 TIMING: 5356000 CPU: 14032.4, 0.00260851/step Wall: 14032.4, 0.00260851/step, 3.36498 hours remaining, 207.992188 MB of memory in use. ENERGY: 5356000 628.4882 1774.5501 1734.7149 101.1507 -212879.6727 18687.0555 0.0000 0.0000 34224.3852 -155729.3279 296.8116 -189953.7132 -155647.1579 298.0021 203.9467 237.2156 561638.5635 -0.7673 -0.7464 LDB: ============= START OF LOAD BALANCING ============== 14036.4 LDB: ============== END OF LOAD BALANCING =============== 14036.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14036.4 LDB: ============= START OF LOAD BALANCING ============== 14036.6 LDB: Largest compute 5826 load 0.018776 is 15.7% of average load 0.119573 LDB: Average compute 0.001345 is 1.1% of average load 0.119573 LDB: TIME 14036.6 LOAD: AVG 0.119573 MAX 0.16266 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.766 MB LDB: TIME 14036.6 LOAD: AVG 0.119573 MAX 0.16266 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.914 MB LDB: TIME 14036.6 LOAD: AVG 0.119573 MAX 0.16266 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.914 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14036.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14036.6 PRESSURE: 5357000 39.0871 -54.076 -41.1233 -54.0769 173.072 -48.1734 -41.1248 -48.1746 -57.4937 GPRESSURE: 5357000 93.1333 -168.449 -30.1312 25.7214 213.211 -11.5281 48.3361 -142.99 -45.1004 PRESSAVG: 5357000 32.3528 10.2392 15.819 10.2392 -16.9003 2.08208 15.819 2.08203 -23.897 GPRESSAVG: 5357000 32.4409 10.4499 16.1153 10.2695 -16.8264 2.57192 15.9062 1.91676 -24.2178 TIMING: 5357000 CPU: 14035, 0.00257667/step Wall: 14035, 0.00257667/step, 3.32319 hours remaining, 208.382812 MB of memory in use. ENERGY: 5357000 610.5275 1781.0712 1717.6580 112.6991 -212695.6458 18392.0537 0.0000 0.0000 34553.6513 -155527.9850 299.6672 -190081.6364 -155433.1892 298.9615 51.5553 87.0815 560395.8554 -2.8149 -2.8678 PRESSURE: 5358000 72.8808 -32.5749 97.4133 -32.5753 -128.541 -161.218 97.4138 -161.218 119.999 GPRESSURE: 5358000 153.048 -56.2443 29.8114 0.119545 -23.0895 -90.1523 45.9463 -144.294 42.9947 PRESSAVG: 5358000 7.00884 -21.4394 -3.60649 -21.4394 1.03336 15.4208 -3.6065 15.4207 -1.99454 GPRESSAVG: 5358000 6.77809 -21.7231 -3.62364 -21.462 1.1571 14.959 -4.11664 15.8899 -1.89127 TIMING: 5358000 CPU: 14037.6, 0.00256351/step Wall: 14037.6, 0.00256351/step, 3.3055 hours remaining, 208.382812 MB of memory in use. ENERGY: 5358000 613.8711 1829.2023 1689.4051 105.0745 -212597.0317 18414.5093 0.0000 0.0000 34827.9990 -155116.9703 302.0465 -189944.9694 -155028.0525 299.7281 21.4461 57.6511 560467.4305 2.0159 2.0146 PRESSURE: 5359000 -17.698 -55.0431 61.4098 -55.0429 45.1221 19.3444 61.4096 19.3431 33.484 GPRESSURE: 5359000 23.7515 -139.973 13.8177 -26.4486 45.9763 33.3372 36.7131 53.5277 87.4235 PRESSAVG: 5359000 29.2744 -3.39967 -2.77645 -3.39968 29.5352 -22.9895 -2.77643 -22.9895 -75.5653 GPRESSAVG: 5359000 29.209 -3.1218 -3.04775 -3.73168 29.4099 -23.1893 -2.93159 -22.9847 -75.6566 TIMING: 5359000 CPU: 14040.2, 0.00257001/step Wall: 14040.2, 0.00257001/step, 3.31317 hours remaining, 208.382812 MB of memory in use. ENERGY: 5359000 603.8719 1809.6947 1715.6248 105.5299 -212189.1195 18332.5623 0.0000 0.0000 34384.7557 -155237.0803 298.2024 -189621.8359 -155143.3541 299.5790 20.3027 52.3838 563282.4420 -5.5852 -5.6792 PRESSURE: 5360000 -124.527 -15.1258 -96.7503 -15.1253 -144.773 90.5177 -96.7508 90.5163 -219.16 GPRESSURE: 5360000 -95.3046 -40.4633 -130.092 -23.3618 -151.044 151.543 -77.5883 124.868 -137.992 PRESSAVG: 5360000 1.55826 -13.3613 9.79807 -13.3613 -3.96875 -31.5908 9.79803 -31.5908 17.3915 GPRESSAVG: 5360000 1.49683 -13.2734 9.45575 -13.287 -4.13663 -31.0592 9.86557 -31.8464 17.4374 TIMING: 5360000 CPU: 14042.7, 0.002573/step Wall: 14042.7, 0.002573/step, 3.31631 hours remaining, 208.382812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5360000 627.6354 1764.0431 1732.3129 123.7182 -211858.3521 17742.2194 0.0000 0.0000 34577.1447 -155291.2783 299.8709 -189868.4230 -155192.0565 299.4442 -162.8201 -128.1134 560326.6341 4.9937 4.9325 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5360000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5360000 WRITING COORDINATES TO RESTART FILE AT STEP 5360000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5360000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 14046.7 LDB: ============== END OF LOAD BALANCING =============== 14046.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14046.7 LDB: ============= START OF LOAD BALANCING ============== 14046.9 LDB: Largest compute 5826 load 0.018107 is 15.1% of average load 0.119564 LDB: Average compute 0.001343 is 1.1% of average load 0.119564 LDB: TIME 14046.9 LOAD: AVG 0.119564 MAX 0.16299 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.672 MB LDB: TIME 14046.9 LOAD: AVG 0.119564 MAX 0.16299 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.672 MB LDB: TIME 14046.9 LOAD: AVG 0.119564 MAX 0.16299 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.672 MB LDB: ============== END OF LOAD BALANCING =============== 14046.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14046.9 PRESSURE: 5361000 -152.841 -47.9237 -208.789 -47.9235 -48.072 197.381 -208.789 197.38 338.558 GPRESSURE: 5361000 -105.046 -98.1596 -205.233 1.88495 -29.4793 186.058 -148.944 154.912 379.911 PRESSAVG: 5361000 -13.6668 -3.90438 -23.8419 -3.90436 29.6602 34.9333 -23.8419 34.9332 -1.26817 GPRESSAVG: 5361000 -13.9268 -3.92364 -23.7311 -4.2179 29.49 34.7952 -23.5809 34.5691 -0.983444 TIMING: 5361000 CPU: 14045.3, 0.00259507/step Wall: 14045.3, 0.00259507/step, 3.34403 hours remaining, 209.367188 MB of memory in use. ENERGY: 5361000 587.0255 1732.9198 1723.3393 108.5749 -212302.0790 18288.9275 0.0000 0.0000 34494.6018 -155366.6901 299.1551 -189861.2920 -155275.6662 298.9704 45.8815 81.7954 561616.8865 4.9084 4.8599 PRESSURE: 5362000 -220.546 -56.8181 43.5222 -56.8171 -38.7881 8.54573 43.5219 8.54614 -41.8259 GPRESSURE: 5362000 -197.288 -154.802 55.8275 29.8321 19.3292 -45.3781 52.5875 15.3244 -43.9851 PRESSAVG: 5362000 -26.4353 37.7706 23.2267 37.7706 39.3092 2.00653 23.2267 2.00652 -21.4844 GPRESSAVG: 5362000 -26.4435 37.4422 23.1734 38.3138 39.7439 2.17968 23.5249 2.12235 -21.8224 TIMING: 5362000 CPU: 14047.9, 0.0025662/step Wall: 14047.9, 0.0025662/step, 3.30612 hours remaining, 209.570312 MB of memory in use. ENERGY: 5362000 602.6310 1812.6967 1722.7689 123.1156 -212434.8426 18356.8648 0.0000 0.0000 34299.1264 -155517.6393 297.4598 -189816.7657 -155424.1562 298.8193 -100.3866 -73.9812 563172.2381 -2.8702 -2.8407 PRESSURE: 5363000 35.2417 -208.122 93.2971 -208.122 -195.218 196.225 93.2976 196.226 103.009 GPRESSURE: 5363000 47.7558 -231.666 134.392 -125.387 -148.108 219.314 98.2887 152.872 146.897 PRESSAVG: 5363000 -8.14688 16.7346 -8.56604 16.7346 19.6103 25.643 -8.56607 25.643 11.7833 GPRESSAVG: 5363000 -7.98789 16.8405 -8.49816 16.7375 19.6563 24.8568 -9.20606 25.89 11.767 TIMING: 5363000 CPU: 14050.5, 0.00257016/step Wall: 14050.5, 0.00257016/step, 3.31051 hours remaining, 209.570312 MB of memory in use. ENERGY: 5363000 580.9626 1765.9167 1703.3245 107.7797 -212340.3304 18252.0114 0.0000 0.0000 34698.6908 -155231.6446 300.9250 -189930.3355 -155136.2113 299.5643 -18.9891 15.5149 562998.1703 7.7489 7.8118 PRESSURE: 5364000 66.749 37.8331 293.646 37.8319 -293.197 92.3438 293.647 92.3424 -214.335 GPRESSURE: 5364000 109.493 30.0563 300.015 -30.4323 -322.839 64.5046 275.77 145.598 -130.614 PRESSAVG: 5364000 11.8837 -0.0126601 27.67 -0.0126553 -9.01063 12.3316 27.67 12.3316 -1.36382 GPRESSAVG: 5364000 12.0583 0.0511033 28.1741 0.00705222 -8.88135 12.8325 27.7383 11.718 -1.47722 TIMING: 5364000 CPU: 14053, 0.00256595/step Wall: 14053, 0.00256595/step, 3.30437 hours remaining, 209.640625 MB of memory in use. ENERGY: 5364000 654.4268 1777.7027 1684.9956 100.5154 -211968.7034 18109.7363 0.0000 0.0000 34431.0122 -155210.3144 298.6036 -189641.3266 -155122.8461 299.4091 -146.9276 -114.6532 562769.8730 0.5031 0.5666 LDB: ============= START OF LOAD BALANCING ============== 14057 LDB: ============== END OF LOAD BALANCING =============== 14057 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14057 LDB: ============= START OF LOAD BALANCING ============== 14057.2 LDB: Largest compute 5837 load 0.018893 is 15.8% of average load 0.119585 LDB: Average compute 0.001346 is 1.1% of average load 0.119585 LDB: TIME 14057.2 LOAD: AVG 0.119585 MAX 0.160536 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.555 MB LDB: TIME 14057.2 LOAD: AVG 0.119585 MAX 0.160536 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.559 MB LDB: TIME 14057.2 LOAD: AVG 0.119585 MAX 0.160536 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.559 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14057.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14057.2 PRESSURE: 5365000 18.3229 17.7189 -90.6793 17.7201 -105.767 1.38339 -90.6802 1.38357 37.6907 GPRESSURE: 5365000 34.5008 -6.51538 -68.7114 -25.0992 -77.607 -0.108316 -65.4339 -6.40668 84.2064 PRESSAVG: 5365000 -2.21167 -28.1809 8.92 -28.1809 -3.97664 0.213079 8.91998 0.213084 -10.3144 GPRESSAVG: 5365000 -2.24637 -28.2859 8.95378 -28.3503 -4.01405 0.212393 9.28786 0.201541 -10.2593 TIMING: 5365000 CPU: 14055.6, 0.00258366/step Wall: 14055.6, 0.00258366/step, 3.32647 hours remaining, 208.781250 MB of memory in use. ENERGY: 5365000 590.0328 1825.2797 1719.5083 98.4272 -212131.1926 18104.1598 0.0000 0.0000 34732.2414 -155061.5434 301.2160 -189793.7848 -154956.0101 299.7222 -16.5845 13.7001 561246.9973 -5.5009 -5.5066 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5365000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5365000 WRITING COORDINATES TO RESTART FILE AT STEP 5365000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5365000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5366000 -122.158 -47.6443 167.125 -47.6456 -106.718 -55.8201 167.124 -55.8193 -78.4177 GPRESSURE: 5366000 -62.6824 -54.509 190.899 -17.5767 -81.6869 -89.5701 112.43 -17.6426 -66.464 PRESSAVG: 5366000 -17.7747 19.6608 2.90019 19.6607 28.9242 17.7837 2.90019 17.7836 -8.82078 GPRESSAVG: 5366000 -17.6992 20.0883 2.37665 19.6193 28.6465 17.6031 2.66872 18.0774 -8.6752 TIMING: 5366000 CPU: 14058.3, 0.00268891/step Wall: 14058.3, 0.00268891/step, 3.46122 hours remaining, 208.781250 MB of memory in use. ENERGY: 5366000 625.0831 1836.2724 1689.2820 113.0710 -211655.5547 17980.0027 0.0000 0.0000 34563.6095 -154848.2338 299.7535 -189411.8434 -154745.1971 300.0187 -102.4311 -70.2777 562734.3379 0.7763 0.7574 PRESSURE: 5367000 -229.383 -34.4256 -48.3772 -34.4254 -66.0402 71.2808 -48.3766 71.2813 -129.723 GPRESSURE: 5367000 -175.313 43.0977 -71.9027 -84.08 -32.8384 97.3948 -24.1965 89.6675 -112.516 PRESSAVG: 5367000 18.4579 3.09531 -7.78392 3.09522 -25.9601 -2.22372 -7.78392 -2.22373 7.16606 GPRESSAVG: 5367000 18.4788 3.63099 -7.73112 3.10819 -25.9892 -2.36013 -7.9963 -2.49475 7.03478 TIMING: 5367000 CPU: 14060.9, 0.00256186/step Wall: 14060.9, 0.00256186/step, 3.29697 hours remaining, 208.984375 MB of memory in use. ENERGY: 5367000 609.2542 1849.9424 1725.3849 103.0529 -212384.4348 18155.1610 0.0000 0.0000 34692.4326 -155249.2067 300.8708 -189941.6393 -155151.8640 300.4932 -141.7153 -106.8894 562429.0046 -0.1120 -0.1585 PRESSURE: 5368000 111.575 -92.3218 -83.413 -92.3212 178.183 -161.951 -83.4132 -161.952 155.011 GPRESSURE: 5368000 170.033 -22.064 -115.837 -137.206 174.248 -154.12 -111.461 -181.732 200.749 PRESSAVG: 5368000 13.9652 4.45877 41.9656 4.45876 13.5982 -4.76266 41.9655 -4.76264 -24.0865 GPRESSAVG: 5368000 13.7551 4.39431 41.9778 4.77554 13.7697 -4.43113 42.1128 -4.98518 -24.0908 TIMING: 5368000 CPU: 14063.4, 0.00257494/step Wall: 14063.4, 0.00257494/step, 3.31309 hours remaining, 208.984375 MB of memory in use. ENERGY: 5368000 594.5027 1745.3363 1734.1970 101.6793 -212548.4250 18511.1335 0.0000 0.0000 34501.7082 -155359.8679 299.2167 -189861.5761 -155267.4325 299.1660 148.2567 181.6767 562210.3560 1.1590 1.1446 LDB: ============= START OF LOAD BALANCING ============== 14067.4 LDB: ============== END OF LOAD BALANCING =============== 14067.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14067.4 LDB: ============= START OF LOAD BALANCING ============== 14067.6 LDB: Largest compute 5837 load 0.019603 is 16.4% of average load 0.119615 LDB: Average compute 0.001339 is 1.1% of average load 0.119615 LDB: TIME 14067.6 LOAD: AVG 0.119615 MAX 0.160355 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 210.07 MB LDB: TIME 14067.6 LOAD: AVG 0.119615 MAX 0.160355 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.141 MB LDB: TIME 14067.6 LOAD: AVG 0.119615 MAX 0.160355 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.141 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14067.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14067.6 PRESSURE: 5369000 -58.9414 45.4674 72.2876 45.4675 -154.932 -53.8835 72.2863 -53.8852 -93.2271 GPRESSURE: 5369000 19.703 -0.314568 76.5378 77.1435 -120.104 -71.0487 101.9 -111.644 -111.768 PRESSAVG: 5369000 19.6328 -12.372 -8.43378 -12.372 -1.49161 -10.2932 -8.43381 -10.2932 -10.9068 GPRESSAVG: 5369000 19.8107 -12.4478 -8.65972 -12.6356 -1.60465 -10.6048 -8.29279 -10.169 -10.8829 TIMING: 5369000 CPU: 14066, 0.00259129/step Wall: 14066, 0.00259129/step, 3.3334 hours remaining, 209.156250 MB of memory in use. ENERGY: 5369000 610.2837 1816.5399 1723.9304 110.1553 -211664.4057 17979.8157 0.0000 0.0000 34308.9854 -155114.6954 297.5453 -189423.6808 -155020.0430 299.6287 -102.3667 -70.7231 561190.8347 2.4115 2.4411 PRESSURE: 5370000 230.415 -58.1778 -60.4961 -58.1778 -270.105 128.232 -60.4953 128.231 -475.652 GPRESSURE: 5370000 268.087 -55.5177 51.3552 -69.2149 -218.015 131.503 -122.744 33.1815 -463.35 PRESSAVG: 5370000 4.02585 30.0416 4.19624 30.0416 -38.6493 -36.0647 4.19623 -36.0647 27.4441 GPRESSAVG: 5370000 3.9607 30.2637 5.03683 30.1368 -38.6728 -35.8531 3.59647 -35.5322 27.3823 TIMING: 5370000 CPU: 14068.6, 0.00257359/step Wall: 14068.6, 0.00257359/step, 3.30992 hours remaining, 209.359375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5370000 596.7101 1751.0610 1701.0396 93.5974 -211964.4218 18036.2785 0.0000 0.0000 34458.1622 -155327.5730 298.8391 -189785.7352 -155237.8310 299.4448 -171.7807 -137.7592 561398.6491 -2.3931 -2.4433 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5370000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5370000 WRITING COORDINATES TO RESTART FILE AT STEP 5370000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5370000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5371000 3.79913 162.398 -5.9691 162.397 -11.0422 -73.1124 -5.96951 -73.111 96.12 GPRESSURE: 5371000 21.4904 114.561 -50.6877 140.283 -2.52365 -7.48891 -27.1208 -138.493 156.008 PRESSAVG: 5371000 15.5201 -8.86877 7.33929 -8.86872 -2.10354 3.25383 7.33925 3.25384 18.8435 GPRESSAVG: 5371000 15.381 -9.14179 6.33012 -8.87687 -2.02597 3.17386 7.59212 3.00121 18.7441 TIMING: 5371000 CPU: 14071.2, 0.00262066/step Wall: 14071.2, 0.00262066/step, 3.36974 hours remaining, 209.359375 MB of memory in use. ENERGY: 5371000 602.7260 1823.7174 1735.7935 106.5576 -212068.0555 18135.0505 0.0000 0.0000 34514.6629 -155149.5475 299.3291 -189664.2104 -155064.3009 299.3126 29.6257 58.3248 561533.4255 10.7533 10.6997 PRESSURE: 5372000 129.71 -81.2241 -151.076 -81.2231 81.2123 28.5314 -151.076 28.5312 357.488 GPRESSURE: 5372000 147.458 -9.70077 -117.435 -99.024 125.43 -38.0094 -128.365 71.3418 375.887 PRESSAVG: 5372000 -30.9502 -23.5075 -46.1844 -23.5075 0.538402 -2.19614 -46.1844 -2.19616 21.4846 GPRESSAVG: 5372000 -30.7326 -23.2322 -45.854 -23.2264 0.503346 -2.02358 -46.2421 -2.08142 21.7389 TIMING: 5372000 CPU: 14073.8, 0.00255806/step Wall: 14073.8, 0.00255806/step, 3.28853 hours remaining, 209.562500 MB of memory in use. ENERGY: 5372000 588.1675 1834.5609 1694.2932 105.3814 -212774.0038 18607.3290 0.0000 0.0000 34306.6479 -155637.6239 297.5250 -189944.2718 -155546.2467 299.3700 189.4700 216.2585 561074.5807 -2.9758 -2.8301 LDB: ============= START OF LOAD BALANCING ============== 14077.7 LDB: ============== END OF LOAD BALANCING =============== 14077.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14077.7 LDB: ============= START OF LOAD BALANCING ============== 14078 LDB: Largest compute 5837 load 0.018911 is 15.8% of average load 0.119673 LDB: Average compute 0.001339 is 1.1% of average load 0.119673 LDB: TIME 14078 LOAD: AVG 0.119673 MAX 0.163486 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.531 MB LDB: TIME 14078 LOAD: AVG 0.119673 MAX 0.163486 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.531 MB LDB: TIME 14078 LOAD: AVG 0.119673 MAX 0.163486 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.531 MB LDB: ============== END OF LOAD BALANCING =============== 14078 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14078 PRESSURE: 5373000 1.41553 -8.42218 -37.2369 -8.42144 197.243 65.4231 -37.2375 65.4249 -121.008 GPRESSURE: 5373000 26.466 35.8245 -86.9438 -12.6079 150.905 -30.7838 45.1562 74.0088 2.44718 PRESSAVG: 5373000 17.2043 6.59611 -19.6541 6.59614 5.38543 -23.2122 -19.654 -23.2122 -36.9963 GPRESSAVG: 5373000 17.3866 6.85291 -19.9477 6.29571 5.38117 -22.9618 -19.1881 -23.1711 -37.1074 TIMING: 5373000 CPU: 14076.4, 0.00258707/step Wall: 14076.4, 0.00258707/step, 3.3251 hours remaining, 207.847656 MB of memory in use. ENERGY: 5373000 615.7274 1800.5600 1692.1859 101.0016 -212652.7927 18394.8166 0.0000 0.0000 34429.6110 -155618.8903 298.5914 -190048.5013 -155513.4802 298.2972 25.8836 59.9393 561580.3477 -4.8022 -4.7799 PRESSURE: 5374000 -131.499 -27.27 -133.996 -27.2696 -191.929 125.191 -133.995 125.19 -13.5127 GPRESSURE: 5374000 -103.197 9.48057 -87.093 29.0842 -96.8962 127.254 -179.609 195.987 -41.235 PRESSAVG: 5374000 -3.12677 0.451926 8.85458 0.451924 -11.9908 6.3133 8.85459 6.31331 16.0064 GPRESSAVG: 5374000 -3.10001 0.435449 8.82458 0.596717 -11.7595 6.15458 8.74106 6.4497 15.6262 TIMING: 5374000 CPU: 14078.9, 0.00256642/step Wall: 14078.9, 0.00256642/step, 3.29785 hours remaining, 207.847656 MB of memory in use. ENERGY: 5374000 606.2257 1843.2890 1715.5061 95.2063 -211988.4953 17932.4511 0.0000 0.0000 34463.3281 -155332.4891 298.8839 -189795.8172 -155240.2815 298.9905 -112.3137 -80.4426 562267.0241 0.2963 0.2556 PRESSURE: 5375000 -345.619 -42.3267 -87.8449 -42.3273 -66.5827 122.353 -87.8449 122.353 -87.2121 GPRESSURE: 5375000 -288.162 -37.9856 -16.8776 -96.4666 -28.0465 176.688 -163.613 154.074 -79.1074 PRESSAVG: 5375000 7.50807 5.63078 18.2884 5.63078 -10.9203 39.3629 18.2884 39.3629 -0.0741933 GPRESSAVG: 5375000 7.86401 5.4045 18.5441 5.38986 -11.2204 39.1019 18.0968 38.9805 -0.0161333 TIMING: 5375000 CPU: 14081.5, 0.00257654/step Wall: 14081.5, 0.00257654/step, 3.31014 hours remaining, 207.847656 MB of memory in use. ENERGY: 5375000 608.6361 1774.0690 1692.7121 94.7276 -212180.5155 18024.7422 0.0000 0.0000 34276.8019 -155708.8266 297.2662 -189985.6285 -155612.2141 299.0735 -166.4711 -131.7720 561573.0384 -1.1622 -1.1242 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5375000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5375000 WRITING COORDINATES TO RESTART FILE AT STEP 5375000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5375000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5376000 13.8791 -65.8528 -94.6079 -65.8506 -55.5473 79.1139 -94.6075 79.1146 48.5268 GPRESSURE: 5376000 62.4625 -53.1867 -96.72 -101.9 -44.5361 118.199 -76.5966 95.8716 84.2399 PRESSAVG: 5376000 13.8786 5.48481 -32.4216 5.48479 26.1075 13.7872 -32.4216 13.7872 -17.0417 GPRESSAVG: 5376000 13.7986 5.46111 -32.2613 5.11378 26.1568 14.2068 -32.1182 13.9052 -17.21 TIMING: 5376000 CPU: 14084.1, 0.00258313/step Wall: 14084.1, 0.00258313/step, 3.31788 hours remaining, 207.847656 MB of memory in use. ENERGY: 5376000 598.1911 1778.4125 1744.3927 106.1183 -211842.3934 18153.0149 0.0000 0.0000 34488.6215 -154973.6424 299.1032 -189462.2639 -154881.3197 298.8373 2.2862 34.0554 562477.8480 7.6481 7.5818 LDB: ============= START OF LOAD BALANCING ============== 14088 LDB: ============== END OF LOAD BALANCING =============== 14088 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14088 LDB: ============= START OF LOAD BALANCING ============== 14088.3 LDB: Largest compute 5837 load 0.019804 is 16.6% of average load 0.119534 LDB: Average compute 0.001341 is 1.1% of average load 0.119534 LDB: TIME 14088.3 LOAD: AVG 0.119534 MAX 0.162059 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.875 MB LDB: TIME 14088.3 LOAD: AVG 0.119534 MAX 0.162059 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.121 MB LDB: TIME 14088.3 LOAD: AVG 0.119534 MAX 0.162059 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.121 MB LDB: ============== END OF LOAD BALANCING =============== 14088.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14088.3 PRESSURE: 5377000 150.037 112.082 27.201 112.081 216.352 177.009 27.2013 177.01 -127.076 GPRESSURE: 5377000 180.398 105.553 19.5714 90.2742 207.648 128.573 36.5182 122.124 -45.7052 PRESSAVG: 5377000 10.1936 -3.04043 -10.3817 -3.04042 -14.7074 40.2937 -10.3818 40.2937 12.0079 GPRESSAVG: 5377000 10.0658 -3.47338 -9.89373 -2.47343 -14.6525 40.2339 -11.1211 40.1499 12.11 TIMING: 5377000 CPU: 14086.7, 0.00258111/step Wall: 14086.7, 0.00258111/step, 3.31458 hours remaining, 207.062500 MB of memory in use. ENERGY: 5377000 605.1113 1842.1028 1721.3424 112.0137 -212242.0124 18288.9966 0.0000 0.0000 34407.3873 -155265.0583 298.3987 -189672.4456 -155165.3866 299.9789 79.7711 114.1136 561569.9328 2.4980 2.5078 PRESSURE: 5378000 -126.845 -136.692 -185.777 -136.69 -42.4251 -9.36856 -185.777 -9.37055 68.1109 GPRESSURE: 5378000 -151.412 -174.048 -195.428 -154.816 17.4939 -17.7033 -194.301 8.10285 139.105 PRESSAVG: 5378000 -18.9484 20.433 -15.735 20.433 -0.594105 9.24955 -15.735 9.24953 20.3709 GPRESSAVG: 5378000 -18.9836 20.3658 -15.683 20.4113 -0.522714 9.62907 -15.7585 8.84438 20.403 TIMING: 5378000 CPU: 14089.3, 0.00257721/step Wall: 14089.3, 0.00257721/step, 3.30885 hours remaining, 207.062500 MB of memory in use. ENERGY: 5378000 605.2750 1810.8182 1720.6044 106.4105 -212429.0171 18327.1321 0.0000 0.0000 34582.7110 -155276.0658 299.9192 -189858.7768 -155188.0293 299.5027 -33.7198 1.7289 562701.6144 0.2761 0.2989 PRESSURE: 5379000 -61.2492 -148.603 279.776 -148.605 -198.167 -32.6431 279.776 -32.6429 5.48575 GPRESSURE: 5379000 -23.1825 -120.448 281.656 -120.931 -147.851 -80.6903 252.202 -9.97215 16.1918 PRESSAVG: 5379000 -11.2357 -6.97406 -0.146537 -6.97405 26.9928 3.50295 -0.14653 3.50297 -11.1092 GPRESSAVG: 5379000 -11.4226 -6.84645 -0.417232 -7.02294 27.0503 2.92641 0.216226 4.13743 -11.0794 TIMING: 5379000 CPU: 14091.8, 0.00256424/step Wall: 14091.8, 0.00256424/step, 3.29149 hours remaining, 207.062500 MB of memory in use. ENERGY: 5379000 621.8008 1817.4827 1726.8039 93.8531 -212283.4505 18063.5460 0.0000 0.0000 34528.5470 -155431.4169 299.4495 -189959.9639 -155340.9704 299.4625 -84.6434 -51.6137 561295.5515 1.5493 1.5161 PRESSURE: 5380000 -283.826 -18.3537 108.358 -18.353 -88.7769 -120.836 108.357 -120.836 -109.92 GPRESSURE: 5380000 -283.264 -34.2339 85.1256 -41.1638 -0.933439 -158.442 69.5506 -7.92362 -84.5097 PRESSAVG: 5380000 23.7765 -1.58519 -15.0814 -1.58518 -14.1147 -2.27187 -15.0814 -2.27186 4.58247 GPRESSAVG: 5380000 23.9698 -1.19883 -15.4383 -1.60064 -13.6793 -2.02476 -15.3369 -2.09726 4.3957 TIMING: 5380000 CPU: 14094.4, 0.00256579/step Wall: 14094.4, 0.00256579/step, 3.29277 hours remaining, 207.062500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5380000 612.2608 1777.4061 1726.4476 115.8762 -212082.0105 18058.6473 0.0000 0.0000 34418.0816 -155373.2908 298.4915 -189791.3725 -155284.3700 299.4010 -160.8407 -122.9026 562742.6399 4.7481 4.8954 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5380000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5380000 WRITING COORDINATES TO RESTART FILE AT STEP 5380000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5380000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 14098.4 LDB: ============== END OF LOAD BALANCING =============== 14098.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14098.4 LDB: ============= START OF LOAD BALANCING ============== 14098.7 LDB: Largest compute 5826 load 0.019319 is 16.2% of average load 0.119569 LDB: Average compute 0.001338 is 1.1% of average load 0.119569 LDB: TIME 14098.7 LOAD: AVG 0.119569 MAX 0.159777 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.34 MB LDB: TIME 14098.7 LOAD: AVG 0.119569 MAX 0.159777 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.414 MB LDB: TIME 14098.7 LOAD: AVG 0.119569 MAX 0.159777 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.414 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14098.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14098.7 PRESSURE: 5381000 315.055 -11.0213 -68.2181 -11.0205 -89.0897 -124.232 -68.2182 -124.231 6.3088 GPRESSURE: 5381000 292.239 11.8792 -103.59 37.5187 -42.3766 -175.301 -44.2548 -94.8534 69.9307 PRESSAVG: 5381000 -16.5315 -8.7432 0.160855 -8.74321 22.106 -19.1468 0.160867 -19.1467 -6.57154 GPRESSAVG: 5381000 -16.8055 -8.79605 0.593765 -8.83183 21.8366 -18.9103 0.104316 -19.1597 -6.02779 TIMING: 5381000 CPU: 14097.1, 0.00267179/step Wall: 14097.1, 0.00267179/step, 3.42805 hours remaining, 211.156250 MB of memory in use. ENERGY: 5381000 565.9257 1828.7788 1733.4380 96.7927 -212157.9947 18264.8395 0.0000 0.0000 34442.5785 -155225.6416 298.7039 -189668.2200 -155128.2446 298.9893 77.4247 106.5975 560879.5926 -0.3323 -0.3322 PRESSURE: 5382000 -67.3969 -0.439061 93.4427 -0.439447 97.7814 8.91924 93.4426 8.91985 -212.145 GPRESSURE: 5382000 -13.2554 2.87517 116.493 -38.3063 99.055 27.7523 69.7767 92.7483 -177.158 PRESSAVG: 5382000 22.8654 4.14276 5.20578 4.14275 2.78785 25.8843 5.20573 25.8843 -14.6637 GPRESSAVG: 5382000 23.1096 3.86884 4.97768 4.01209 2.73984 25.9893 5.27858 25.7955 -14.8962 TIMING: 5382000 CPU: 14099.6, 0.00257271/step Wall: 14099.6, 0.00257271/step, 3.30022 hours remaining, 211.226562 MB of memory in use. ENERGY: 5382000 622.5681 1841.5750 1734.7066 85.8572 -212404.7875 18380.8961 0.0000 0.0000 34501.4580 -155237.7267 299.2145 -189739.1846 -155146.3380 299.3949 -60.5869 -30.4529 563327.1585 3.6632 3.6511 PRESSURE: 5383000 -388.753 76.3236 -58.8018 76.3239 10.4032 -63.0353 -58.8016 -63.0356 132.275 GPRESSURE: 5383000 -313.678 68.2915 -118.334 80.8671 6.0054 -30.7534 -57.2518 -28.3576 165.631 PRESSAVG: 5383000 -23.1566 -5.57519 4.86393 -5.57518 23.2459 31.9864 4.86393 31.9864 5.48137 GPRESSAVG: 5383000 -23.1619 -5.05761 4.49597 -5.50301 22.9368 31.9319 5.02881 32.3208 6.07584 TIMING: 5383000 CPU: 14102.2, 0.00255447/step Wall: 14102.2, 0.00255447/step, 3.27611 hours remaining, 211.226562 MB of memory in use. ENERGY: 5383000 580.2453 1790.4631 1752.0424 98.0216 -212212.5754 18164.9499 0.0000 0.0000 34860.9117 -154965.9415 302.3319 -189826.8531 -154861.7199 299.8340 -82.0251 -47.3470 562676.5483 1.8569 1.9502 PRESSURE: 5384000 -214.687 52.5625 -19.0939 52.5638 37.7772 -38.7553 -19.0947 -38.7542 -431.874 GPRESSURE: 5384000 -254.376 40.7805 21.4613 36.2439 86.1181 -54.9003 -57.0168 -14.0725 -336.247 PRESSAVG: 5384000 16.8925 -2.5376 17.0528 -2.53757 -4.77824 8.42361 17.0528 8.42365 -13.3823 GPRESSAVG: 5384000 16.8977 -2.95141 17.2629 -2.07162 -4.60711 8.34518 17.0062 8.2536 -13.3298 TIMING: 5384000 CPU: 14104.7, 0.00255476/step Wall: 14104.7, 0.00255476/step, 3.27578 hours remaining, 211.226562 MB of memory in use. ENERGY: 5384000 629.1936 1826.9242 1734.7006 98.5327 -211592.3492 17755.5524 0.0000 0.0000 34642.3244 -154905.1212 300.4362 -189547.4456 -154818.1086 300.9350 -202.9279 -168.1683 561857.8091 -0.4227 -0.3464 LDB: ============= START OF LOAD BALANCING ============== 14108.7 LDB: ============== END OF LOAD BALANCING =============== 14108.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14108.7 LDB: ============= START OF LOAD BALANCING ============== 14108.9 LDB: Largest compute 5826 load 0.019430 is 16.2% of average load 0.119625 LDB: Average compute 0.001341 is 1.1% of average load 0.119625 LDB: TIME 14108.9 LOAD: AVG 0.119625 MAX 0.161336 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.008 MB LDB: TIME 14108.9 LOAD: AVG 0.119625 MAX 0.161336 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.086 MB LDB: TIME 14108.9 LOAD: AVG 0.119625 MAX 0.161336 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.086 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14108.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14108.9 PRESSURE: 5385000 -64.2657 -58.3389 -152.899 -58.3376 -167.683 -57.9656 -152.9 -57.966 -145.491 GPRESSURE: 5385000 -55.8598 -91.9987 -165.668 -29.9933 -190.843 12.1893 -90.7775 -116.007 -28.8204 PRESSAVG: 5385000 36.972 14.1297 -1.88725 14.1298 -15.674 -22.2966 -1.88724 -22.2966 -3.34891 GPRESSAVG: 5385000 36.7837 14.3137 -2.23611 13.7029 -15.5846 -22.3469 -1.39945 -22.1709 -3.30366 TIMING: 5385000 CPU: 14107.3, 0.00257448/step Wall: 14107.3, 0.00257448/step, 3.30034 hours remaining, 207.101562 MB of memory in use. ENERGY: 5385000 601.4266 1842.8992 1717.3752 110.3322 -212018.5801 18098.7617 0.0000 0.0000 34470.9127 -155176.8726 298.9496 -189647.7853 -155077.8089 299.5278 -125.8133 -91.8410 563124.9601 5.9830 5.9651 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5385000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5385000 WRITING COORDINATES TO RESTART FILE AT STEP 5385000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5385000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5386000 175.327 -178.044 -37.9529 -178.044 -88.6597 -45.4356 -37.9505 -45.4349 -257.756 GPRESSURE: 5386000 251.808 -160.005 64.5121 -195.001 -110.914 15.3511 -43.3749 -52.4521 -210.583 PRESSAVG: 5386000 -9.15972 16.1252 25.1272 16.1252 6.71212 6.74401 25.1272 6.74402 1.21153 GPRESSAVG: 5386000 -9.11511 16.2198 25.596 16.0547 6.46218 6.85412 24.6811 6.46003 1.35244 TIMING: 5386000 CPU: 14109.9, 0.00260524/step Wall: 14109.9, 0.00260524/step, 3.33905 hours remaining, 207.121094 MB of memory in use. ENERGY: 5386000 610.5120 1762.2265 1751.3924 108.0125 -212524.5635 18263.4812 0.0000 0.0000 34345.7265 -155683.2123 297.8640 -190028.9388 -155589.2219 299.2760 -57.0295 -23.2297 561079.7838 -0.4120 -0.4335 PRESSURE: 5387000 -15.0402 -15.1533 -103.524 -15.1542 -22.5266 61.6269 -103.522 61.6277 -0.0424115 GPRESSURE: 5387000 79.58 52.3693 -99.5017 -32.4074 -27.0062 26.1862 -89.9388 15.5142 9.98559 PRESSAVG: 5387000 13.0577 -16.5274 -15.9872 -16.5274 -11.2552 2.99388 -15.9872 2.99388 8.67799 GPRESSAVG: 5387000 13.1655 -16.9655 -15.8434 -16.1134 -11.3134 2.99798 -15.981 3.01181 8.58633 TIMING: 5387000 CPU: 14112.5, 0.00255587/step Wall: 14112.5, 0.00255587/step, 3.27506 hours remaining, 207.121094 MB of memory in use. ENERGY: 5387000 639.4090 1761.1572 1712.5214 111.5185 -212631.1303 18405.2874 0.0000 0.0000 34718.4373 -155282.7995 301.0963 -190001.2368 -155190.0212 298.9253 -12.5364 20.8531 562326.5066 3.4935 3.4795 PRESSURE: 5388000 62.0533 74.0857 -61.3369 74.0873 61.7098 262.212 -61.337 262.212 -228.298 GPRESSURE: 5388000 85.2471 52.8167 10.122 63.4118 102.312 222.485 -47.7193 176.494 -192.424 PRESSAVG: 5388000 23.6314 -19.4003 -0.0319456 -19.4003 -45.3765 12.6135 -0.0319132 12.6135 14.9079 GPRESSAVG: 5388000 23.6364 -19.2368 -0.152979 -19.6919 -45.0574 12.5392 -0.348879 12.5545 14.7876 TIMING: 5388000 CPU: 14115, 0.00255287/step Wall: 14115, 0.00255287/step, 3.27051 hours remaining, 207.121094 MB of memory in use. ENERGY: 5388000 594.9654 1786.4500 1729.5927 101.2075 -212049.3286 18203.8862 0.0000 0.0000 34342.9927 -155290.2340 297.8402 -189633.2268 -155195.8886 299.2965 -34.8450 -1.6216 561958.6395 -2.2791 -2.2111 LDB: ============= START OF LOAD BALANCING ============== 14118.9 LDB: ============== END OF LOAD BALANCING =============== 14118.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14119 LDB: ============= START OF LOAD BALANCING ============== 14119.2 LDB: Largest compute 5826 load 0.019493 is 16.3% of average load 0.119576 LDB: Average compute 0.001345 is 1.1% of average load 0.119576 LDB: TIME 14119.2 LOAD: AVG 0.119576 MAX 0.160662 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.645 MB LDB: TIME 14119.2 LOAD: AVG 0.119576 MAX 0.160662 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.668 MB LDB: TIME 14119.2 LOAD: AVG 0.119576 MAX 0.160662 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.668 MB LDB: ============== END OF LOAD BALANCING =============== 14119.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14119.2 PRESSURE: 5389000 39.0888 -53.8237 -106.331 -53.8239 98.604 2.18907 -106.331 2.1888 -158.617 GPRESSURE: 5389000 115.809 -111.068 -158.956 -19.3708 117.384 -16.6917 -135.734 -66.0621 -157.83 PRESSAVG: 5389000 15.3221 26.3653 8.69084 26.3653 31.2091 2.59537 8.69083 2.59531 -26.7818 GPRESSAVG: 5389000 15.3644 26.1326 8.90371 26.8509 31.0722 3.00359 8.88457 2.52168 -26.786 TIMING: 5389000 CPU: 14117.6, 0.00257789/step Wall: 14117.6, 0.00257789/step, 3.30185 hours remaining, 208.050781 MB of memory in use. ENERGY: 5389000 578.9764 1873.1799 1713.5290 106.5487 -212559.4166 18354.0328 0.0000 0.0000 34620.0275 -155313.1223 300.2428 -189933.1498 -155220.5441 299.3169 -6.9746 25.1210 562999.1611 6.5831 6.5502 PRESSURE: 5390000 -86.6451 22.4997 50.1583 22.4996 0.729484 -93.7734 50.1591 -93.772 -115.486 GPRESSURE: 5390000 -24.5153 -36.7453 90.3442 54.0277 43.5539 -49.8549 7.4432 -156.172 -118.663 PRESSAVG: 5390000 5.98526 13.86 -16.6977 13.86 11.1355 -18.4126 -16.6977 -18.4125 -1.36393 GPRESSAVG: 5390000 5.97277 14.1542 -16.4976 13.6737 11.1815 -18.5989 -16.846 -18.404 -1.43377 TIMING: 5390000 CPU: 14120.2, 0.00255847/step Wall: 14120.2, 0.00255847/step, 3.27626 hours remaining, 208.117188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5390000 606.4935 1780.4415 1726.2241 116.1286 -212370.5972 18218.9604 0.0000 0.0000 34527.5545 -155394.7946 299.4409 -189922.3491 -155304.1655 299.4801 -67.1340 -33.2082 560627.2127 5.2523 5.2402 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5390000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5390000 WRITING COORDINATES TO RESTART FILE AT STEP 5390000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5390000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5391000 75.1938 16.2256 57.8687 16.2256 24.0582 13.7912 57.8696 13.7893 356.426 GPRESSURE: 5391000 123.381 7.72356 57.1163 40.9098 120.575 14.0821 60.0352 -20.3032 307.455 PRESSAVG: 5391000 0.00955011 14.9002 -2.23005 14.9002 -3.70645 -17.055 -2.23003 -17.055 -16.0624 GPRESSAVG: 5391000 -0.240645 15.6266 -2.67621 14.6659 -3.35953 -16.7169 -1.7355 -17.0175 -16.0713 TIMING: 5391000 CPU: 14122.7, 0.00257717/step Wall: 14122.7, 0.00257717/step, 3.29949 hours remaining, 208.242188 MB of memory in use. ENERGY: 5391000 593.2454 1735.3702 1721.3700 112.7935 -212594.5448 18527.3041 0.0000 0.0000 34684.3145 -155220.1471 300.8004 -189904.4616 -155129.8087 299.8452 151.8927 183.8035 559860.4570 -6.5864 -6.5572 PRESSURE: 5392000 -31.9338 8.39876 -172.502 8.39877 -258.502 79.3938 -172.503 79.3923 -218.45 GPRESSURE: 5392000 31.5968 28.3955 -157.747 6.52823 -240.287 104.706 -96.9507 -41.8455 -179.459 PRESSAVG: 5392000 -2.02182 14.4193 1.1801 14.4193 14.6974 -0.782366 1.18011 -0.782333 -0.599837 GPRESSAVG: 5392000 -1.78968 13.6014 1.09073 14.8912 14.2388 -0.799313 1.48711 -1.13588 -0.378867 TIMING: 5392000 CPU: 14125.3, 0.0025573/step Wall: 14125.3, 0.0025573/step, 3.27334 hours remaining, 208.242188 MB of memory in use. ENERGY: 5392000 636.1141 1839.3021 1685.5247 94.9130 -212180.0006 18037.6607 0.0000 0.0000 34496.6215 -155389.8645 299.1726 -189886.4860 -155297.3448 299.4093 -169.6286 -129.3829 562128.7622 4.0252 4.0234 LDB: ============= START OF LOAD BALANCING ============== 14129.2 LDB: ============== END OF LOAD BALANCING =============== 14129.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14129.2 LDB: ============= START OF LOAD BALANCING ============== 14129.5 LDB: Largest compute 5837 load 0.020271 is 17.0% of average load 0.119482 LDB: Average compute 0.001348 is 1.1% of average load 0.119482 LDB: TIME 14129.5 LOAD: AVG 0.119482 MAX 0.161737 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.703 MB LDB: TIME 14129.5 LOAD: AVG 0.119482 MAX 0.161737 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.91 MB LDB: TIME 14129.5 LOAD: AVG 0.119482 MAX 0.161737 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.91 MB LDB: ============== END OF LOAD BALANCING =============== 14129.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14129.5 PRESSURE: 5393000 48.9991 27.6361 101.408 27.6355 -189.634 79.5149 101.408 79.5143 290.257 GPRESSURE: 5393000 27.1862 36.4168 190.999 -60.2265 -144.723 60.7169 80.7231 68.9243 368.273 PRESSAVG: 5393000 -5.64686 4.34601 -4.02824 4.34598 -14.3782 33.5358 -4.02823 33.5359 17.3278 GPRESSAVG: 5393000 -5.58882 4.72227 -3.88679 4.34327 -14.0082 33.1506 -4.50888 33.8459 16.79 TIMING: 5393000 CPU: 14127.9, 0.00256941/step Wall: 14127.9, 0.00256941/step, 3.28813 hours remaining, 208.828125 MB of memory in use. ENERGY: 5393000 629.8483 1795.0746 1706.2661 91.4743 -212408.4024 18314.2389 0.0000 0.0000 34421.8601 -155449.6401 298.5242 -189871.5003 -155359.7396 298.6837 49.8739 83.5785 561107.1335 -0.8991 -0.9357 PRESSURE: 5394000 47.7228 -42.5359 -73.535 -42.5354 208.489 36.3595 -73.535 36.3607 273.773 GPRESSURE: 5394000 67.6862 -42.6869 -144.387 5.7332 227.607 -48.0655 66.669 114.69 322.643 PRESSAVG: 5394000 -15.3768 22.2644 -31.2751 22.2645 -16.6139 51.3895 -31.2751 51.3895 16.2103 GPRESSAVG: 5394000 -15.7867 21.6511 -31.2926 21.8404 -16.5266 52.2617 -30.7761 50.8012 16.6069 TIMING: 5394000 CPU: 14130.4, 0.00256273/step Wall: 14130.4, 0.00256273/step, 3.27887 hours remaining, 208.898438 MB of memory in use. ENERGY: 5394000 610.4317 1760.5155 1720.4515 95.5994 -213211.8566 18820.6252 0.0000 0.0000 34312.9018 -155891.3313 297.5793 -190204.2332 -155800.7085 298.0000 176.6615 205.9786 560148.6837 -5.2601 -5.2355 PRESSURE: 5395000 32.8672 -56.7603 77.3553 -56.7601 126.848 138.471 77.3541 138.471 -232.431 GPRESSURE: 5395000 55.0665 -131.294 10.5866 50.0681 159.668 53.3927 25.2149 174.941 -187.61 PRESSAVG: 5395000 8.37142 -23.1036 -22.1857 -23.1037 26.7229 4.65288 -22.1857 4.6529 -1.91727 GPRESSAVG: 5395000 8.29582 -22.9675 -22.164 -23.1766 26.6014 4.23513 -22.2233 4.84169 -1.95202 TIMING: 5395000 CPU: 14133, 0.00255764/step Wall: 14133, 0.00255764/step, 3.27165 hours remaining, 208.898438 MB of memory in use. ENERGY: 5395000 608.9173 1740.0383 1712.6421 99.5364 -212481.9298 18096.5666 0.0000 0.0000 34633.1372 -155591.0919 300.3565 -190224.2291 -155496.1470 298.1170 -24.2387 9.0415 560593.4899 11.0590 10.9817 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5395000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5395000 WRITING COORDINATES TO RESTART FILE AT STEP 5395000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5395000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5396000 205.728 -148.794 -49.9542 -148.793 -11.7067 9.48248 -49.954 9.48265 98.3612 GPRESSURE: 5396000 260.944 -164.032 -91.8717 -60.6462 1.6108 3.34391 -89.1184 5.25363 122.214 PRESSAVG: 5396000 11.4063 -11.1064 8.50729 -11.1064 -6.09162 15.0247 8.50738 15.0247 -6.87405 GPRESSAVG: 5396000 11.5635 -10.8883 8.82091 -11.634 -6.35868 14.9933 8.15434 15.0656 -7.04946 TIMING: 5396000 CPU: 14135.6, 0.00262786/step Wall: 14135.6, 0.00262786/step, 3.36075 hours remaining, 209.023438 MB of memory in use. ENERGY: 5396000 604.2099 1812.0473 1708.5380 104.1215 -212785.0132 18312.5102 0.0000 0.0000 34480.0054 -155763.5808 299.0285 -190243.5862 -155672.2047 298.5376 97.4608 128.2564 559928.4606 -0.5198 -0.6149 LDB: ============= START OF LOAD BALANCING ============== 14139.5 LDB: ============== END OF LOAD BALANCING =============== 14139.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14139.5 LDB: ============= START OF LOAD BALANCING ============== 14139.8 LDB: Largest compute 5826 load 0.018768 is 15.7% of average load 0.119593 LDB: Average compute 0.001342 is 1.1% of average load 0.119593 LDB: TIME 14139.8 LOAD: AVG 0.119593 MAX 0.160469 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.191 MB LDB: TIME 14139.8 LOAD: AVG 0.119593 MAX 0.160469 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.191 MB LDB: TIME 14139.8 LOAD: AVG 0.119593 MAX 0.160469 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.191 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14139.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14139.8 PRESSURE: 5397000 61.9907 -10.8267 -170.933 -10.826 -148.169 -19.7925 -170.933 -19.7923 -167.001 GPRESSURE: 5397000 107.948 -70.9797 -156.915 -13.3377 -112.176 -26.3774 -126.098 -109.245 -151.773 PRESSAVG: 5397000 11.3008 -5.50295 5.27814 -5.50296 -36.8146 1.2919 5.27811 1.29189 33.1558 GPRESSAVG: 5397000 11.3079 -5.5687 4.88999 -5.37276 -36.8577 1.11919 5.49975 1.19971 33.1255 TIMING: 5397000 CPU: 14138.2, 0.00257683/step Wall: 14138.2, 0.00257683/step, 3.29476 hours remaining, 210.378906 MB of memory in use. ENERGY: 5397000 635.5268 1821.7280 1707.1701 105.5554 -212731.7883 18257.7018 0.0000 0.0000 34219.4572 -155984.6491 296.7689 -190204.1063 -155889.2516 297.9477 -84.3930 -52.0001 560992.2631 2.5473 2.5252 PRESSURE: 5398000 186.306 201.122 58.4224 201.123 186.408 5.44849 58.4225 5.44859 169.391 GPRESSURE: 5398000 164.449 141.402 109.213 195.768 251.086 -38.9935 10.4716 12.6356 219.362 PRESSAVG: 5398000 2.7707 7.14984 32.187 7.14985 -5.16486 29.5695 32.187 29.5695 18.7423 GPRESSAVG: 5398000 2.77231 7.30118 32.11 7.2537 -5.23578 30.0448 32.0865 29.7623 19.1451 TIMING: 5398000 CPU: 14140.7, 0.00255712/step Wall: 14140.7, 0.00255712/step, 3.26886 hours remaining, 210.449219 MB of memory in use. ENERGY: 5398000 612.6717 1810.0085 1710.3091 94.5406 -212757.4729 18590.2064 0.0000 0.0000 34189.7960 -155749.9406 296.5116 -189939.7366 -155657.1545 297.6383 180.7018 211.6327 560665.5844 5.4494 5.5605 PRESSURE: 5399000 -129.137 -226.145 -19.0905 -226.145 -43.1783 -49.2255 -19.0907 -49.2256 3.58067 GPRESSURE: 5399000 -96.0761 -99.5634 -39.0924 -285.005 -3.08075 17.0008 37.7669 -22.568 36.4759 PRESSAVG: 5399000 -4.93849 25.7287 22.0295 25.7287 30.9597 -11.0051 22.0294 -11.0051 -19.2915 GPRESSAVG: 5399000 -4.97144 25.452 22.0108 25.8233 31.141 -11.0642 22.2516 -10.9624 -19.562 TIMING: 5399000 CPU: 14143.3, 0.00256437/step Wall: 14143.3, 0.00256437/step, 3.2774 hours remaining, 210.449219 MB of memory in use. ENERGY: 5399000 612.2262 1811.7557 1726.0870 99.8690 -212404.0952 18147.9003 0.0000 0.0000 34550.6570 -155455.6000 299.6412 -190006.2570 -155362.4456 298.9796 -56.2449 -20.8936 559301.9269 2.2432 2.2025 PRESSURE: 5400000 -61.4452 74.7883 56.107 74.7867 -83.3311 24.7712 56.1073 24.7705 -13.541 GPRESSURE: 5400000 -9.12824 37.9972 32.9701 58.4021 -46.5624 131.41 90.2748 -139.024 -4.70225 PRESSAVG: 5400000 -17.0962 16.5349 3.39325 16.535 37.3567 -20.0567 3.39325 -20.0567 -19.3677 GPRESSAVG: 5400000 -17.0666 16.7762 3.56228 16.1858 37.3211 -20.0373 3.43015 -20.1766 -19.3553 TIMING: 5400000 CPU: 14145.9, 0.00257655/step Wall: 14145.9, 0.00257655/step, 3.29225 hours remaining, 210.449219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5400000 572.6231 1781.9152 1715.4437 101.5285 -211785.1730 17921.0141 0.0000 0.0000 34632.4741 -155060.1743 300.3508 -189692.6484 -154963.9272 299.4327 -52.7724 -20.1310 560550.8910 0.2976 0.2998 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5400000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5400000 WRITING COORDINATES TO RESTART FILE AT STEP 5400000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5400000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 14149.9 LDB: ============== END OF LOAD BALANCING =============== 14149.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14149.9 LDB: ============= START OF LOAD BALANCING ============== 14150.1 LDB: Largest compute 5837 load 0.019058 is 15.9% of average load 0.119549 LDB: Average compute 0.001347 is 1.1% of average load 0.119549 LDB: TIME 14150.1 LOAD: AVG 0.119549 MAX 0.161673 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.543 MB LDB: TIME 14150.1 LOAD: AVG 0.119549 MAX 0.161673 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.656 MB LDB: TIME 14150.1 LOAD: AVG 0.119549 MAX 0.161673 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.656 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14150.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14150.1 PRESSURE: 5401000 -262.465 29.9889 -27.6196 29.9887 251.046 -50.4268 -27.6179 -50.4271 159.706 GPRESSURE: 5401000 -227.126 96.1917 -66.673 -39.2787 266.221 -72.0502 -32.2589 -115.155 207.97 PRESSAVG: 5401000 14.7696 21.4308 -10.7364 21.4309 17.9646 -22.8251 -10.7364 -22.8251 -18.2733 GPRESSAVG: 5401000 14.3857 21.1541 -10.9455 21.7767 17.7097 -22.8593 -10.9244 -22.8097 -17.9882 TIMING: 5401000 CPU: 14148.5, 0.00263277/step Wall: 14148.5, 0.00263277/step, 3.36336 hours remaining, 207.605469 MB of memory in use. ENERGY: 5401000 600.9821 1798.4378 1726.1423 108.3695 -212516.5739 18356.5558 0.0000 0.0000 34455.8293 -155470.2570 298.8188 -189926.0863 -155375.6632 299.2177 49.4289 82.3548 561664.1395 4.8203 4.7024 PRESSURE: 5402000 -129.45 201.637 20.879 201.638 387.7 15.6882 20.878 15.6873 270.533 GPRESSURE: 5402000 -92.2454 223.06 11.2976 162.103 428.601 -43.3293 -34.9707 40.1572 290.368 PRESSAVG: 5402000 -5.63096 -15.7474 -1.74013 -15.7474 -4.87378 6.16639 -1.74011 6.16635 13.4107 GPRESSAVG: 5402000 -5.81762 -15.5351 -1.42636 -16.0562 -4.92818 6.21802 -1.7093 6.24035 13.4346 TIMING: 5402000 CPU: 14151.1, 0.00255932/step Wall: 14151.1, 0.00255932/step, 3.26882 hours remaining, 207.808594 MB of memory in use. ENERGY: 5402000 601.3987 1845.8360 1700.0392 101.0695 -212748.4799 18590.5250 0.0000 0.0000 34672.7022 -155236.9092 300.6997 -189909.6115 -155144.7157 299.0748 176.2613 208.9078 561986.6128 0.9687 0.8963 PRESSURE: 5403000 -101.152 58.3824 -28.8765 58.3826 -244.094 35.8685 -28.8775 35.8675 -241.976 GPRESSURE: 5403000 -126.01 128.593 54.5817 33.8999 -164.417 52.9973 -5.29528 75.3974 -214.739 PRESSAVG: 5403000 -1.84921 -11.9953 -30.0788 -11.9954 4.01272 9.10859 -30.0788 9.10856 9.44316 GPRESSAVG: 5403000 -1.84528 -12.1676 -29.9467 -11.6071 4.17112 9.73374 -30.2033 8.97435 9.5229 TIMING: 5403000 CPU: 14153.6, 0.0025591/step Wall: 14153.6, 0.0025591/step, 3.26782 hours remaining, 208.066406 MB of memory in use. ENERGY: 5403000 603.9288 1770.0097 1720.6991 111.7730 -211900.9532 17966.2173 0.0000 0.0000 34355.4625 -155372.8629 297.9484 -189728.3253 -155282.4587 299.6267 -195.7405 -168.3884 563262.6090 3.8689 3.9496 PRESSURE: 5404000 89.6926 -100.977 35.3479 -100.977 259.259 10.3796 35.3471 10.3801 -3.0331 GPRESSURE: 5404000 139.036 -102.792 42.0111 -55.5344 235.797 -53.0457 26.3684 55.6914 56.4784 PRESSAVG: 5404000 -16.1442 18.2266 -18.9385 18.2266 19.4074 24.8426 -18.9385 24.8425 -4.5251 GPRESSAVG: 5404000 -15.9221 18.6361 -19.6527 18.2568 19.6328 24.2891 -18.4111 24.9792 -4.84184 TIMING: 5404000 CPU: 14156.2, 0.00255344/step Wall: 14156.2, 0.00255344/step, 3.25989 hours remaining, 208.066406 MB of memory in use. ENERGY: 5404000 612.7270 1738.5521 1742.9322 109.6503 -212604.8651 18606.1524 0.0000 0.0000 34652.8395 -155142.0115 300.5274 -189794.8510 -155044.3683 299.1479 115.3062 143.7704 563204.1444 -0.4206 -0.3771 LDB: ============= START OF LOAD BALANCING ============== 14160.1 LDB: ============== END OF LOAD BALANCING =============== 14160.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14160.1 LDB: ============= START OF LOAD BALANCING ============== 14160.4 LDB: Largest compute 5837 load 0.018783 is 15.7% of average load 0.119622 LDB: Average compute 0.001347 is 1.1% of average load 0.119622 LDB: TIME 14160.4 LOAD: AVG 0.119622 MAX 0.161268 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.355 MB LDB: TIME 14160.4 LOAD: AVG 0.119622 MAX 0.161268 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.562 MB LDB: TIME 14160.4 LOAD: AVG 0.119622 MAX 0.161268 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.562 MB LDB: ============== END OF LOAD BALANCING =============== 14160.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14160.4 PRESSURE: 5405000 108.085 6.51074 -128.35 6.51114 -93.3194 144.932 -128.35 144.931 -1.1553 GPRESSURE: 5405000 117.596 80.9781 -122.273 89.8489 -36.29 60.0572 -124.997 89.8156 27.476 PRESSAVG: 5405000 -14.8572 -25.1145 27.5085 -25.1146 9.98741 35.034 27.5085 35.034 9.55268 GPRESSAVG: 5405000 -14.7472 -25.0499 27.9175 -25.3095 10.0665 35.4589 27.5161 34.8312 9.50928 TIMING: 5405000 CPU: 14158.8, 0.00257225/step Wall: 14158.8, 0.00257225/step, 3.28319 hours remaining, 208.324219 MB of memory in use. ENERGY: 5405000 595.2541 1792.7408 1730.9044 96.9907 -212043.9237 18118.2190 0.0000 0.0000 34441.4907 -155268.3240 298.6945 -189709.8147 -155177.6599 299.7255 4.5367 36.2607 561949.1370 1.5610 1.6095 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5405000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5405000 WRITING COORDINATES TO RESTART FILE AT STEP 5405000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5405000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5406000 132.726 94.508 -176.978 94.5068 -8.02809 12.4914 -176.978 12.491 -100.694 GPRESSURE: 5406000 215.965 90.4802 -125.754 101.904 -2.13358 39.6228 -125.787 53.2965 -88.1891 PRESSAVG: 5406000 16.7016 -17.2711 -53.7138 -17.2711 7.85889 22.0342 -53.7139 22.0343 -28.5897 GPRESSAVG: 5406000 16.9855 -16.8432 -53.696 -17.9422 7.35126 21.7381 -53.9332 22.4731 -28.7512 TIMING: 5406000 CPU: 14161.3, 0.0025752/step Wall: 14161.3, 0.0025752/step, 3.28624 hours remaining, 208.527344 MB of memory in use. ENERGY: 5406000 614.5298 1758.2929 1707.9499 104.2674 -212379.2093 18252.6759 0.0000 0.0000 34539.3147 -155402.1788 299.5428 -189941.4935 -155309.5572 299.0146 8.0011 41.8807 561763.1877 -1.3431 -1.4715 PRESSURE: 5407000 35.6322 85.0716 27.2092 85.0708 74.6328 26.1457 27.2094 26.1458 106.455 GPRESSURE: 5407000 107.09 67.1992 67.7334 -72.3095 77.2756 42.9397 18.8236 7.26339 135.595 PRESSAVG: 5407000 10.7597 12.6326 4.95068 12.6327 2.10323 16.2691 4.95073 16.2691 3.76469 GPRESSAVG: 5407000 10.5329 12.3031 4.61181 12.6211 2.37409 16.3275 4.80149 16.0832 3.87056 TIMING: 5407000 CPU: 14163.9, 0.00255874/step Wall: 14163.9, 0.00255874/step, 3.26453 hours remaining, 208.527344 MB of memory in use. ENERGY: 5407000 601.0183 1746.5214 1721.3118 96.4566 -212690.2505 18599.9542 0.0000 0.0000 34501.7503 -155423.2379 299.2171 -189924.9882 -155338.6237 299.0326 72.2401 106.6535 562650.4971 5.5425 5.5925 PRESSURE: 5408000 -59.3217 2.21745 10.4745 2.21637 -59.7122 -54.3141 10.4761 -54.3139 -175.036 GPRESSURE: 5408000 -8.4433 -28.3891 -14.4397 4.38627 6.36528 -64.3881 41.4805 -61.3727 -192.873 PRESSAVG: 5408000 43.8359 -18.8983 23.276 -18.8983 -49.584 13.7431 23.276 13.7432 10.2332 GPRESSAVG: 5408000 44.1651 -19.2143 23.3506 -18.6352 -49.6579 13.9392 23.0139 13.7869 10.0586 TIMING: 5408000 CPU: 14166.5, 0.00256163/step Wall: 14166.5, 0.00256163/step, 3.26751 hours remaining, 208.527344 MB of memory in use. ENERGY: 5408000 624.4961 1780.3179 1703.9508 109.2820 -212422.4677 18203.5363 0.0000 0.0000 34445.2653 -155555.6191 298.7272 -190000.8844 -155462.5113 298.7992 -98.0232 -64.9836 561914.9914 1.4950 1.5219 LDB: ============= START OF LOAD BALANCING ============== 14170.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 14170.4 LDB: =============== DONE WITH MIGRATION ================ 14170.4 LDB: ============= START OF LOAD BALANCING ============== 14170.6 LDB: Largest compute 5827 load 0.018183 is 15.2% of average load 0.119548 LDB: Average compute 0.001348 is 1.1% of average load 0.119548 LDB: TIME 14170.6 LOAD: AVG 0.119548 MAX 0.161911 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.324 MB LDB: TIME 14170.6 LOAD: AVG 0.119548 MAX 0.161911 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.457 MB LDB: TIME 14170.6 LOAD: AVG 0.119548 MAX 0.161911 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.457 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14170.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14170.6 PRESSURE: 5409000 -230.544 -6.78638 -64.3283 -6.78633 114.003 -108.26 -64.3282 -108.26 34.0329 GPRESSURE: 5409000 -161.964 -28.9451 -24.73 35.1725 98.9399 -29.6553 -54.7562 -70.2635 85.2577 PRESSAVG: 5409000 18.6088 16.4133 -2.19111 16.4134 -16.8601 -13.8227 -2.19108 -13.8227 22.853 GPRESSAVG: 5409000 18.5404 16.3963 -2.25922 16.6126 -17.0205 -13.6979 -1.44645 -13.8976 23.2442 TIMING: 5409000 CPU: 14169, 0.00257106/step Wall: 14169, 0.00257106/step, 3.27882 hours remaining, 208.378906 MB of memory in use. ENERGY: 5409000 604.7723 1829.3082 1707.1266 103.1499 -212502.6212 18284.2433 0.0000 0.0000 34724.2590 -155249.7618 301.1468 -189974.0208 -155150.2494 299.3367 -27.5025 7.4114 561252.5496 8.2006 8.2547 PRESSURE: 5410000 -235.502 -22.0451 170.583 -22.0455 87.0422 -40.792 170.582 -40.7934 -194.164 GPRESSURE: 5410000 -169.34 -44.2961 134.637 -32.7726 75.4754 -26.4716 181.082 -4.95515 -158.815 PRESSAVG: 5410000 1.54602 22.419 0.789469 22.419 -9.84012 -10.6699 0.789477 -10.6699 17.1782 GPRESSAVG: 5410000 1.47693 23.0601 1.34196 22.2522 -10.0021 -10.6949 0.385331 -10.8577 17.1133 TIMING: 5410000 CPU: 14171.6, 0.00256284/step Wall: 14171.6, 0.00256284/step, 3.26763 hours remaining, 208.753906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5410000 573.8666 1757.8746 1748.9013 95.6518 -212163.6948 18055.2974 0.0000 0.0000 34526.9045 -155405.1987 299.4352 -189932.1031 -155316.4495 299.6082 -114.2079 -84.2264 562297.7280 2.9614 2.8627 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5410000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5410000 WRITING COORDINATES TO RESTART FILE AT STEP 5410000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5410000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5411000 -95.1198 -57.3869 76.8168 -57.3883 126.84 83.0249 76.8171 83.0235 -234.278 GPRESSURE: 5411000 -51.6659 -34.2552 108.147 -61.4743 138.083 151.747 92.3868 87.6183 -175.109 PRESSAVG: 5411000 -41.6114 -3.20338 -1.6339 -3.20335 32.942 0.550427 -1.63393 0.550403 25.7656 GPRESSAVG: 5411000 -41.759 -3.86745 -1.66486 -2.85861 33.0292 0.750984 -1.72008 0.735487 25.817 TIMING: 5411000 CPU: 14174.2, 0.00261694/step Wall: 14174.2, 0.00261694/step, 3.33587 hours remaining, 208.753906 MB of memory in use. ENERGY: 5411000 609.5495 1793.6244 1727.0220 108.7362 -212932.0046 18571.2527 0.0000 0.0000 34490.0430 -155631.7768 299.1155 -190121.8198 -155537.4492 298.7674 -67.5193 -29.5640 563659.0370 5.6987 5.6958 PRESSURE: 5412000 -78.3707 47.8536 -206.703 47.8533 -131.775 160.986 -206.703 160.987 61.6035 GPRESSURE: 5412000 -18.8438 43.6422 -192.423 137.439 -94.3842 98.96 -243.272 252.693 67.2362 PRESSAVG: 5412000 -3.11575 20.2019 0.65177 20.2019 42.8203 7.0939 0.651799 7.09387 -36.7056 GPRESSAVG: 5412000 -2.65136 20.5163 0.35983 20.183 42.4176 6.5222 0.960424 7.07525 -36.6209 TIMING: 5412000 CPU: 14176.8, 0.00255703/step Wall: 14176.8, 0.00255703/step, 3.25879 hours remaining, 208.753906 MB of memory in use. ENERGY: 5412000 590.9910 1810.5785 1707.0330 106.2320 -212633.2898 18259.5989 0.0000 0.0000 34369.5128 -155789.3435 298.0702 -190158.8564 -155692.2880 298.9715 -49.5140 -15.3306 561167.1789 0.9996 1.0484 LDB: ============= START OF LOAD BALANCING ============== 14180.7 LDB: ============== END OF LOAD BALANCING =============== 14180.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14180.7 LDB: ============= START OF LOAD BALANCING ============== 14180.9 LDB: Largest compute 5827 load 0.018619 is 15.6% of average load 0.119549 LDB: Average compute 0.001341 is 1.1% of average load 0.119549 LDB: TIME 14180.9 LOAD: AVG 0.119549 MAX 0.161494 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.609 MB LDB: TIME 14180.9 LOAD: AVG 0.119549 MAX 0.161494 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.609 MB LDB: TIME 14180.9 LOAD: AVG 0.119549 MAX 0.161494 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.609 MB LDB: ============== END OF LOAD BALANCING =============== 14181 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14181 PRESSURE: 5413000 -18.9714 67.5714 51.2254 67.5702 288.194 -126.035 51.2259 -126.034 -14.5602 GPRESSURE: 5413000 33.4461 116.679 28.3113 31.2723 320.484 -131.389 62.4712 -147.572 2.66762 PRESSAVG: 5413000 -13.7336 17.1104 16.1503 17.1104 7.1862 -20.2162 16.1503 -20.2162 19.3231 GPRESSAVG: 5413000 -13.9372 17.4967 15.879 16.5232 7.47829 -20.491 16.1865 -19.7894 19.2742 TIMING: 5413000 CPU: 14179.3, 0.00256883/step Wall: 14179.3, 0.00256883/step, 3.27312 hours remaining, 207.351562 MB of memory in use. ENERGY: 5413000 594.5122 1794.5222 1724.8181 94.1456 -212485.7503 18332.8847 0.0000 0.0000 34549.4579 -155395.4095 299.6308 -189944.8674 -155305.0312 298.3300 84.8876 118.8660 559633.9442 4.2586 4.2718 PRESSURE: 5414000 204.006 -68.4185 53.5887 -68.4172 140.199 148.347 53.5893 148.346 95.7665 GPRESSURE: 5414000 292.253 -100.452 117.926 -65.4222 124.746 165.57 -71.3387 55.7081 126.003 PRESSAVG: 5414000 9.56227 5.57014 11.7054 5.57013 19.224 15.6941 11.7054 15.694 -13.8012 GPRESSAVG: 5414000 9.486 5.32951 11.8201 5.9132 19.1746 16.3109 11.2542 14.8801 -13.7659 TIMING: 5414000 CPU: 14181.9, 0.00256024/step Wall: 14181.9, 0.00256024/step, 3.26146 hours remaining, 207.554688 MB of memory in use. ENERGY: 5414000 586.2282 1817.7890 1733.3910 91.9433 -212713.9573 18572.5615 0.0000 0.0000 34610.0191 -155302.0252 300.1560 -189912.0444 -155207.2428 299.6931 146.6569 181.0007 561530.1706 4.9950 4.9649 PRESSURE: 5415000 337.438 50.6994 -11.6646 50.6994 -69.6893 -63.3063 -11.6642 -63.3082 131.901 GPRESSURE: 5415000 347.579 94.5765 -0.625468 -58.3039 2.12624 -53.34 -42.4005 -55.4878 147.673 PRESSAVG: 5415000 49.3417 23.3598 25.5649 23.3599 -15.6881 -9.34419 25.5649 -9.34418 -3.5549 GPRESSAVG: 5415000 49.3415 23.0467 25.2179 23.6058 -15.8431 -9.58353 26.227 -9.24498 -3.58136 TIMING: 5415000 CPU: 14184.5, 0.00256382/step Wall: 14184.5, 0.00256382/step, 3.26531 hours remaining, 207.554688 MB of memory in use. ENERGY: 5415000 607.3819 1862.4357 1711.2411 116.3514 -212565.9247 18458.9338 0.0000 0.0000 34404.2413 -155405.3396 298.3714 -189809.5809 -155314.3260 299.7289 133.2164 165.7928 561424.8722 10.0329 9.9723 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5415000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5415000 WRITING COORDINATES TO RESTART FILE AT STEP 5415000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5415000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5416000 -304.597 -177.137 -28.9601 -177.137 -126.537 27.4855 -28.9611 27.4846 -184.493 GPRESSURE: 5416000 -235.72 -210.629 91.7042 -128.996 -126.501 33.1568 -106.202 -26.0268 -144.644 PRESSAVG: 5416000 32.3372 -7.02931 -0.523024 -7.02925 0.416188 -0.235134 -0.523011 -0.235069 -23.5958 GPRESSAVG: 5416000 32.3614 -6.8578 -0.326836 -7.04925 0.47635 -0.281585 -0.597759 -0.335563 -23.6023 TIMING: 5416000 CPU: 14187.1, 0.00259314/step Wall: 14187.1, 0.00259314/step, 3.30193 hours remaining, 207.679688 MB of memory in use. ENERGY: 5416000 579.5957 1807.8408 1735.6449 91.0199 -212054.3854 17952.8934 0.0000 0.0000 34317.2189 -155570.1718 297.6167 -189887.3907 -155466.2658 298.8098 -205.2090 -168.9551 563078.7819 3.0525 3.0785 LDB: ============= START OF LOAD BALANCING ============== 14191 LDB: ============== END OF LOAD BALANCING =============== 14191 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14191 LDB: ============= START OF LOAD BALANCING ============== 14191.2 LDB: Largest compute 5837 load 0.018123 is 15.1% of average load 0.119649 LDB: Average compute 0.001342 is 1.1% of average load 0.119649 LDB: TIME 14191.2 LOAD: AVG 0.119649 MAX 0.159966 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.02 MB LDB: TIME 14191.2 LOAD: AVG 0.119649 MAX 0.159966 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.02 MB LDB: TIME 14191.2 LOAD: AVG 0.119649 MAX 0.159966 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.02 MB LDB: ============== END OF LOAD BALANCING =============== 14191.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14191.2 PRESSURE: 5417000 -89.3835 50.7297 44.3512 50.7291 -21.4206 -3.04101 44.3518 -3.04175 -134.951 GPRESSURE: 5417000 -47.7444 49.1176 63.5488 22.4203 32.7744 3.87136 126.625 -48.7238 -117.77 PRESSAVG: 5417000 41.1667 -15.5078 5.91298 -15.5078 -4.28267 4.8997 5.91297 4.8997 -32.1912 GPRESSAVG: 5417000 41.1271 -15.1731 6.12999 -15.4833 -4.34873 4.73426 5.68752 5.21648 -32.2314 TIMING: 5417000 CPU: 14189.6, 0.00257683/step Wall: 14189.6, 0.00257683/step, 3.28045 hours remaining, 208.582031 MB of memory in use. ENERGY: 5417000 617.6168 1795.7573 1719.8143 105.2907 -212278.5917 18042.5326 0.0000 0.0000 34550.6591 -155446.9208 299.6412 -189997.5800 -155352.3175 298.8652 -81.9183 -44.2468 559953.3222 1.5643 1.5157 PRESSURE: 5418000 81.1854 -8.21269 129.073 -8.21295 75.7249 135.521 129.072 135.521 -257.772 GPRESSURE: 5418000 110.492 17.2581 70.9401 22.3175 67.2245 161.296 118.442 128.353 -185.362 PRESSAVG: 5418000 4.58619 -3.1716 22.21 -3.17153 -25.5159 -4.28424 22.2099 -4.28424 18.6575 GPRESSAVG: 5418000 4.68851 -3.26773 22.1502 -2.96509 -25.4062 -4.11508 22.2847 -4.46858 18.514 TIMING: 5418000 CPU: 14192.2, 0.00255948/step Wall: 14192.2, 0.00255948/step, 3.25765 hours remaining, 208.785156 MB of memory in use. ENERGY: 5418000 621.7845 1772.9050 1693.3773 93.7114 -211910.7374 18075.4864 0.0000 0.0000 34577.3313 -155076.1414 299.8725 -189653.4728 -154981.0404 299.5699 -33.6205 -2.5483 562332.7788 -0.7574 -0.7346 PRESSURE: 5419000 -144.465 -94.9847 50.0763 -94.9853 65.4889 17.2643 50.0761 17.2642 97.6671 GPRESSURE: 5419000 -66.3308 45.034 57.2946 -73.5917 29.1551 74.5953 39.53 -19.1064 164.86 PRESSAVG: 5419000 -13.0097 15.9683 20.535 15.9683 8.59053 12.1013 20.535 12.1013 4.18408 GPRESSAVG: 5419000 -12.9702 16.1931 20.2766 15.9314 8.51734 12.2256 20.5751 12.2503 4.46486 TIMING: 5419000 CPU: 14194.8, 0.00256809/step Wall: 14194.8, 0.00256809/step, 3.2679 hours remaining, 208.785156 MB of memory in use. ENERGY: 5419000 602.8355 1765.7944 1708.6629 97.7774 -212093.7481 18144.2398 0.0000 0.0000 34764.5775 -155009.8607 301.4964 -189774.4382 -154913.7212 300.2498 6.2302 42.5614 562987.9430 -0.0784 0.0040 PRESSURE: 5420000 -75.1066 -64.666 -1.47669 -64.6664 -230.975 114.979 -1.47754 114.977 -179.543 GPRESSURE: 5420000 -27.099 -140.121 73.9358 -53.1215 -219.234 68.1908 -88.3364 204.858 -145.404 PRESSAVG: 5420000 37.491 -7.09605 17.6326 -7.09607 -11.5907 -5.78068 17.6326 -5.78072 -11.426 GPRESSAVG: 5420000 37.2343 -6.97092 17.6147 -7.322 -11.4247 -5.80889 17.5966 -5.85326 -11.5245 TIMING: 5420000 CPU: 14197.3, 0.00255936/step Wall: 14197.3, 0.00255936/step, 3.25608 hours remaining, 208.855469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5420000 602.3618 1783.2168 1736.2491 110.6432 -211990.1704 18033.7223 0.0000 0.0000 34808.3349 -154915.6424 301.8759 -189723.9773 -154817.5067 299.9800 -161.8746 -130.5788 562416.4495 4.8248 4.7617 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5420000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5420000 WRITING COORDINATES TO RESTART FILE AT STEP 5420000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5420000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 14201.3 LDB: ============== END OF LOAD BALANCING =============== 14201.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14201.3 LDB: ============= START OF LOAD BALANCING ============== 14201.5 LDB: Largest compute 5837 load 0.018299 is 15.3% of average load 0.119618 LDB: Average compute 0.001340 is 1.1% of average load 0.119618 LDB: TIME 14201.5 LOAD: AVG 0.119618 MAX 0.161988 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.941 MB LDB: TIME 14201.5 LOAD: AVG 0.119618 MAX 0.161988 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.145 MB LDB: TIME 14201.5 LOAD: AVG 0.119618 MAX 0.161988 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.145 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14201.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14201.5 PRESSURE: 5421000 -14.9903 31.4242 23.7753 31.4236 -228.092 -89.6954 23.7745 -89.6963 19.7221 GPRESSURE: 5421000 6.87445 60.9771 81.478 24.2151 -187.315 -19.367 49.7807 -94.741 40.7128 PRESSAVG: 5421000 9.8913 -1.56777 -13.7335 -1.56773 7.96391 -18.597 -13.7334 -18.5971 -13.8948 GPRESSAVG: 5421000 9.9409 -2.19652 -13.7148 -0.942927 7.89411 -18.6061 -13.3675 -18.3286 -13.9162 TIMING: 5421000 CPU: 14199.9, 0.00259678/step Wall: 14199.9, 0.00259678/step, 3.30296 hours remaining, 207.613281 MB of memory in use. ENERGY: 5421000 600.4714 1774.9595 1734.0990 115.7954 -212489.4141 18232.0049 0.0000 0.0000 34705.0587 -155327.0253 300.9803 -190032.0840 -155235.9028 299.9557 -74.4534 -46.5759 562824.2401 1.3201 1.3063 PRESSURE: 5422000 -115.692 -144.811 -44.2232 -144.809 33.1441 -8.1255 -44.2225 -8.12457 28.7261 GPRESSURE: 5422000 -72.2069 -167.505 -73.5342 -47.112 20.7564 -5.37493 -120.943 2.41863 107.083 PRESSAVG: 5422000 -37.7862 -7.43205 0.974549 -7.43204 -1.23321 -8.1643 0.974549 -8.16431 24.3924 GPRESSAVG: 5422000 -37.5499 -6.65856 0.868509 -7.81368 -1.3412 -8.03728 0.236168 -8.48082 24.3622 TIMING: 5422000 CPU: 14202.5, 0.0025585/step Wall: 14202.5, 0.0025585/step, 3.25356 hours remaining, 208.019531 MB of memory in use. ENERGY: 5422000 622.3660 1782.2900 1743.7283 109.4323 -212399.8685 18338.1480 0.0000 0.0000 34546.4843 -155257.4196 299.6050 -189803.9039 -155163.7266 299.6011 -17.9407 18.5442 561938.4104 -4.8756 -4.8430 PRESSURE: 5423000 -65.076 -32.7316 -210.977 -32.7321 56.6839 70.482 -210.977 70.4823 -110.207 GPRESSURE: 5423000 2.01347 -66.3995 -107.017 -26.5424 68.046 -55.1142 -225.238 20.2467 -86.8654 PRESSAVG: 5423000 6.90147 0.350677 1.02536 0.350706 -9.3284 -21.8725 1.02535 -21.8725 -2.25668 GPRESSAVG: 5423000 6.86465 0.17516 0.966136 0.502577 -9.32391 -21.7303 1.22025 -21.8154 -2.30415 TIMING: 5423000 CPU: 14205, 0.00256487/step Wall: 14205, 0.00256487/step, 3.26095 hours remaining, 208.019531 MB of memory in use. ENERGY: 5423000 614.8848 1772.6688 1743.1027 98.5086 -212116.9469 18215.9735 0.0000 0.0000 34458.8755 -155212.9329 298.8452 -189671.8084 -155121.7616 299.6957 -39.5332 -5.6020 562866.5033 -1.5612 -1.5878 PRESSURE: 5424000 -1.70051 45.9728 -82.822 45.9727 -322.779 9.99569 -82.8209 9.99587 -76.449 GPRESSURE: 5424000 30.7541 67.7901 -43.0588 -14.5202 -274.825 -7.5886 -174.345 2.99819 -59.8636 PRESSAVG: 5424000 34.6821 -33.4187 -2.4798 -33.4187 -24.4019 13.7832 -2.47978 13.7832 -6.13432 GPRESSAVG: 5424000 34.871 -33.3752 -2.45868 -33.3959 -24.6412 14.0314 -2.25917 13.6154 -6.19555 TIMING: 5424000 CPU: 14207.6, 0.00256459/step Wall: 14207.6, 0.00256459/step, 3.25988 hours remaining, 208.019531 MB of memory in use. ENERGY: 5424000 632.2955 1785.0245 1707.5657 116.4582 -212390.2963 18256.0820 0.0000 0.0000 34557.6922 -155335.1782 299.7022 -189892.8704 -155240.7086 299.4602 -133.6430 -101.3116 561322.8258 1.3820 1.3448 LDB: ============= START OF LOAD BALANCING ============== 14211.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 14211.5 LDB: =============== DONE WITH MIGRATION ================ 14211.5 LDB: ============= START OF LOAD BALANCING ============== 14211.8 LDB: Largest compute 5827 load 0.018542 is 15.5% of average load 0.119583 LDB: Average compute 0.001348 is 1.1% of average load 0.119583 LDB: TIME 14211.8 LOAD: AVG 0.119583 MAX 0.162471 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.297 MB LDB: TIME 14211.8 LOAD: AVG 0.119583 MAX 0.162471 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.32 MB LDB: TIME 14211.8 LOAD: AVG 0.119583 MAX 0.162471 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.32 MB LDB: ============== END OF LOAD BALANCING =============== 14211.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14211.8 PRESSURE: 5425000 -232.547 102.298 -42.2698 102.299 -87.3139 -45.6867 -42.2704 -45.6857 -42.2307 GPRESSURE: 5425000 -210.094 64.8067 16.1953 96.8575 -22.2151 -51.8302 -8.83789 -25.3759 -33.6379 PRESSAVG: 5425000 -31.4464 0.239556 26.615 0.239546 11.2431 35.1912 26.615 35.1912 14.9394 GPRESSAVG: 5425000 -31.3131 0.377028 26.6494 0.134113 10.9868 34.8756 27.3084 35.3096 15.0298 TIMING: 5425000 CPU: 14210.2, 0.00257518/step Wall: 14210.2, 0.00257518/step, 3.27262 hours remaining, 208.066406 MB of memory in use. ENERGY: 5425000 620.9524 1806.8526 1719.9726 107.9091 -211988.6411 18129.4480 0.0000 0.0000 34342.2611 -155261.2453 297.8339 -189603.5064 -155176.1435 298.3911 -120.6972 -88.6491 563288.6293 -1.7546 -1.7655 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5425000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5425000 WRITING COORDINATES TO RESTART FILE AT STEP 5425000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5425000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5426000 20.9237 -215.693 -30.2566 -215.694 16.3424 194.996 -30.2562 194.995 -166.609 GPRESSURE: 5426000 52.2002 -168.315 -9.1493 -220.915 68.4202 197.519 -80.7918 153.199 -165.091 PRESSAVG: 5426000 -12.3913 2.36735 6.10112 2.36736 -19.4023 -16.7679 6.10116 -16.768 33.9098 GPRESSAVG: 5426000 -12.828 1.95278 6.1731 2.87774 -19.1893 -16.8272 5.74682 -16.5714 34.114 TIMING: 5426000 CPU: 14212.8, 0.00263779/step Wall: 14212.8, 0.00263779/step, 3.35145 hours remaining, 208.617188 MB of memory in use. ENERGY: 5426000 611.5407 1802.9093 1713.1740 102.3117 -212515.0761 18348.7031 0.0000 0.0000 34700.4961 -155235.9411 300.9407 -189936.4372 -155135.6267 299.4456 -43.1144 -14.8234 562912.5813 0.7054 0.6989 PRESSURE: 5427000 127.726 -4.02196 91.0318 -4.02155 -419.693 -15.2473 91.0317 -15.2472 123.066 GPRESSURE: 5427000 209.029 117.075 141.958 -101.447 -381.951 -10.748 115.948 10.2139 120.295 PRESSAVG: 5427000 -19.3885 -3.5965 -1.29901 -3.5965 5.29113 7.15776 -1.29897 7.1578 3.23268 GPRESSAVG: 5427000 -18.9589 -3.27319 -1.56479 -4.00454 5.30206 7.59922 -1.4481 7.09882 3.09502 TIMING: 5427000 CPU: 14215.4, 0.00256518/step Wall: 14215.4, 0.00256518/step, 3.25849 hours remaining, 208.617188 MB of memory in use. ENERGY: 5427000 612.9744 1822.4760 1696.6343 100.3328 -212286.0728 18311.5664 0.0000 0.0000 34311.0523 -155431.0366 297.5632 -189742.0889 -155341.2425 299.3930 -56.3003 -17.5425 562160.8203 -3.6216 -3.5206 PRESSURE: 5428000 -59.818 53.0812 -54.3604 53.0814 59.057 -90.9862 -54.3604 -90.9876 -95.9788 GPRESSURE: 5428000 -22.9219 126.338 -79.5351 52.8574 93.8979 -92.5044 30.3082 -228.454 -73.697 PRESSAVG: 5428000 -32.9865 20.3032 39.1457 20.3032 11.4539 -4.37825 39.1457 -4.37825 24.5954 GPRESSAVG: 5428000 -33.0047 20.1995 38.9692 20.9653 11.4522 -4.63804 38.9336 -4.42757 24.5843 TIMING: 5428000 CPU: 14217.9, 0.00256917/step Wall: 14217.9, 0.00256917/step, 3.26284 hours remaining, 208.617188 MB of memory in use. ENERGY: 5428000 649.4640 1794.9491 1704.1537 101.1369 -212085.1580 18244.4098 0.0000 0.0000 34442.9145 -155148.1301 298.7068 -189591.0446 -155056.7375 299.5466 -32.2466 -0.9070 561892.6550 1.0209 1.0106 LDB: ============= START OF LOAD BALANCING ============== 14221.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 14221.9 LDB: =============== DONE WITH MIGRATION ================ 14221.9 LDB: ============= START OF LOAD BALANCING ============== 14222.1 LDB: Largest compute 5827 load 0.018382 is 15.4% of average load 0.119601 LDB: Average compute 0.001346 is 1.1% of average load 0.119601 LDB: TIME 14222.1 LOAD: AVG 0.119601 MAX 0.160155 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.242 MB LDB: TIME 14222.1 LOAD: AVG 0.119601 MAX 0.160155 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.246 MB LDB: TIME 14222.1 LOAD: AVG 0.119601 MAX 0.160155 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.246 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14222.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14222.1 PRESSURE: 5429000 -81.7121 -65.8428 150.193 -65.8429 -55.2215 45.4073 150.191 45.4076 -159.704 GPRESSURE: 5429000 0.56846 -37.1082 170.934 -81.812 -35.0738 -14.1407 182.01 49.2088 -160.278 PRESSAVG: 5429000 -34.399 19.7408 8.63219 19.7409 13.859 -13.12 8.6322 -13.12 31.3918 GPRESSAVG: 5429000 -34.2677 19.7862 8.9835 19.6492 13.7069 -13.0718 9.55432 -12.8004 31.4479 TIMING: 5429000 CPU: 14220.5, 0.00257274/step Wall: 14220.5, 0.00257274/step, 3.26667 hours remaining, 208.332031 MB of memory in use. ENERGY: 5429000 631.8400 1746.2355 1717.7770 94.8822 -211823.0155 17969.3170 0.0000 0.0000 34512.9057 -155150.0581 299.3138 -189662.9637 -155062.6170 299.6558 -98.8793 -64.9278 561544.3010 3.6172 3.6290 PRESSURE: 5430000 -269.349 -83.7613 22.7619 -83.7625 -191.563 -146.84 22.7617 -146.839 -411.502 GPRESSURE: 5430000 -264.476 -90.4405 16.4078 -56.1252 -178.657 -97.3389 41.6804 -162.276 -337.677 PRESSAVG: 5430000 7.02395 -5.48609 -20.1223 -5.48611 3.18729 -25.3283 -20.1224 -25.3283 -0.753324 GPRESSAVG: 5430000 7.22997 -5.61286 -20.6542 -5.66544 3.10348 -25.6345 -20.3412 -25.0786 -0.832805 TIMING: 5430000 CPU: 14223.1, 0.00255726/step Wall: 14223.1, 0.00255726/step, 3.2463 hours remaining, 208.535156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5430000 638.7028 1813.3224 1730.3930 105.0763 -211947.7796 17970.4704 0.0000 0.0000 34560.6995 -155129.1151 299.7283 -189689.8146 -155037.4653 299.8861 -290.8047 -260.2701 562934.6992 3.1526 3.1669 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5430000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5430000 WRITING COORDINATES TO RESTART FILE AT STEP 5430000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5430000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5431000 -224.774 9.56582 118.333 9.56629 147.523 115.753 118.333 115.754 -136.512 GPRESSURE: 5431000 -248.537 -79.189 87.2264 -13.2316 188.128 86.7767 225.366 96.1358 -54.8607 PRESSAVG: 5431000 -28.9673 -12.9337 -20.5589 -12.9338 1.9362 4.34309 -20.5589 4.34311 26.4603 GPRESSAVG: 5431000 -29.3637 -12.8854 -20.8059 -13.0793 1.93959 4.42616 -20.6478 3.97525 26.8411 TIMING: 5431000 CPU: 14225.7, 0.00263122/step Wall: 14225.7, 0.00263122/step, 3.33946 hours remaining, 208.535156 MB of memory in use. ENERGY: 5431000 622.1480 1815.6373 1712.8602 110.4882 -212097.5804 18208.8414 0.0000 0.0000 34050.1923 -155577.4130 295.3009 -189627.6053 -155473.5719 299.2414 -71.2545 -38.4230 561332.3390 -0.1903 -0.1943 PRESSURE: 5432000 -246.008 8.58733 14.5937 8.58705 0.641019 122.427 14.5931 122.427 -386.636 GPRESSURE: 5432000 -223.687 -46.8298 -39.6382 134.538 -1.19228 207.354 -17.1934 122.924 -305.817 PRESSAVG: 5432000 9.40303 33.1872 -10.9387 33.1871 3.00559 6.11816 -10.9387 6.11814 1.92144 GPRESSAVG: 5432000 9.23749 32.7819 -10.6344 33.666 3.26781 6.19398 -10.8037 5.9427 1.68578 TIMING: 5432000 CPU: 14228.3, 0.00256229/step Wall: 14228.3, 0.00256229/step, 3.25126 hours remaining, 208.535156 MB of memory in use. ENERGY: 5432000 620.8158 1835.7729 1730.4713 98.4689 -212149.7512 17953.2107 0.0000 0.0000 34531.8570 -155379.1546 299.4782 -189911.0116 -155285.9046 298.4172 -210.6678 -176.8987 561266.4924 4.7767 4.7304 LDB: ============= START OF LOAD BALANCING ============== 14232.2 LDB: ============== END OF LOAD BALANCING =============== 14232.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14232.2 LDB: ============= START OF LOAD BALANCING ============== 14232.5 LDB: Largest compute 5837 load 0.018226 is 15.2% of average load 0.119650 LDB: Average compute 0.001341 is 1.1% of average load 0.119650 LDB: TIME 14232.5 LOAD: AVG 0.11965 MAX 0.16129 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.992 MB LDB: TIME 14232.5 LOAD: AVG 0.11965 MAX 0.16129 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.996 MB LDB: TIME 14232.5 LOAD: AVG 0.11965 MAX 0.16129 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.996 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14232.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14232.5 PRESSURE: 5433000 89.1668 37.4618 -8.92936 37.4629 9.94885 -121.839 -8.92836 -121.839 100.953 GPRESSURE: 5433000 138.773 62.3373 -5.03737 43.2855 24.575 -80.4697 43.3757 -182.84 128.644 PRESSAVG: 5433000 7.32172 -18.9353 -4.27018 -18.9352 22.6989 16.5074 -4.27017 16.5074 -25.5662 GPRESSAVG: 5433000 7.7976 -18.3271 -4.50931 -19.3693 22.7168 16.405 -3.91985 16.5053 -26.0918 TIMING: 5433000 CPU: 14230.8, 0.00257571/step Wall: 14230.8, 0.00257571/step, 3.26757 hours remaining, 211.406250 MB of memory in use. ENERGY: 5433000 616.7374 1813.0601 1715.5398 95.2738 -212832.1148 18459.2393 0.0000 0.0000 34552.2354 -155580.0290 299.6549 -190132.2644 -155490.5164 299.8119 66.6897 97.3305 561203.4602 1.4848 1.4742 PRESSURE: 5434000 -212.009 150.989 123.885 150.99 -21.7048 -196.594 123.886 -196.594 27.7006 GPRESSURE: 5434000 -209.069 132.491 73.9073 111.32 48.3133 -244.287 176.743 -135.911 49.4018 PRESSAVG: 5434000 -9.48922 10.8255 -4.86437 10.8255 50.6543 -19.2542 -4.86434 -19.2542 -31.0657 GPRESSAVG: 5434000 -9.84193 10.7095 -4.51655 11.043 50.8022 -19.1264 -5.43681 -19.1631 -30.9834 TIMING: 5434000 CPU: 14233.4, 0.00256017/step Wall: 14233.4, 0.00256017/step, 3.24715 hours remaining, 211.703125 MB of memory in use. ENERGY: 5434000 595.8557 1788.6528 1727.8674 87.1050 -211918.1258 17921.8387 0.0000 0.0000 34602.8241 -155193.9821 300.0936 -189796.8061 -155096.3033 299.1459 -68.6711 -37.1180 562731.7030 3.3665 3.3256 PRESSURE: 5435000 -242.493 -81.0348 -76.9207 -81.0342 -173.611 -93.4325 -76.9212 -93.4329 -293.664 GPRESSURE: 5435000 -182.049 -157.951 -86.1335 -28.9139 -163.509 -159.442 -151.713 -44.9099 -262.48 PRESSAVG: 5435000 -3.95495 -6.93885 -36.7744 -6.93887 -12.8482 -4.48152 -36.7744 -4.4815 21.788 GPRESSAVG: 5435000 -3.89817 -7.3337 -37.0732 -6.51888 -12.8553 -4.96573 -36.3873 -4.30622 21.7562 TIMING: 5435000 CPU: 14236, 0.00256269/step Wall: 14236, 0.00256269/step, 3.24964 hours remaining, 211.960938 MB of memory in use. ENERGY: 5435000 610.3396 1821.0925 1717.0335 113.8262 -212376.5937 17986.7188 0.0000 0.0000 34639.1176 -155488.4654 300.4084 -190127.5830 -155389.3675 298.8241 -236.5895 -202.6792 563724.1618 1.6616 1.6676 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5435000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5435000 WRITING COORDINATES TO RESTART FILE AT STEP 5435000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5435000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5436000 -6.52191 -29.372 6.71482 -29.3708 -389.652 56.8831 6.71457 56.8852 -69.9979 GPRESSURE: 5436000 62.3725 -5.10165 -58.4534 -43.8516 -376.677 -22.1 33.6094 75.039 -58.9601 PRESSAVG: 5436000 10.3598 -11.1418 17.5099 -11.1417 -20.2678 -12.8918 17.51 -12.8918 27.8004 GPRESSAVG: 5436000 10.2993 -10.9038 17.2288 -11.6071 -20.1097 -12.6149 16.8996 -13.189 27.9622 TIMING: 5436000 CPU: 14238.6, 0.00258131/step Wall: 14238.6, 0.00258131/step, 3.27253 hours remaining, 211.960938 MB of memory in use. ENERGY: 5436000 612.7825 1756.4181 1735.3976 102.8868 -212389.7929 18162.1394 0.0000 0.0000 34646.0730 -155374.0955 300.4687 -190020.1684 -155280.1692 298.6888 -155.3905 -124.4215 562987.0969 5.9641 6.0506 LDB: ============= START OF LOAD BALANCING ============== 14242.5 LDB: ============== END OF LOAD BALANCING =============== 14242.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14242.5 LDB: ============= START OF LOAD BALANCING ============== 14242.7 LDB: Largest compute 5829 load 0.017671 is 14.8% of average load 0.119555 LDB: Average compute 0.001336 is 1.1% of average load 0.119555 LDB: TIME 14242.7 LOAD: AVG 0.119555 MAX 0.160129 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.215 MB LDB: TIME 14242.7 LOAD: AVG 0.119555 MAX 0.160129 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.238 MB LDB: TIME 14242.7 LOAD: AVG 0.119555 MAX 0.160129 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.238 MB LDB: ============== END OF LOAD BALANCING =============== 14242.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 14242.7 Info: useSync: 0 useProxySync: 0 PRESSURE: 5437000 -21.0016 46.4505 -7.5208 46.4505 -84.5255 -33.1502 -7.52014 -33.1501 222.421 GPRESSURE: 5437000 24.5972 38.2175 -54.4678 19.3159 -73.4423 -21.3143 -16.893 -104.014 266.134 PRESSAVG: 5437000 -9.37715 -19.5617 8.83291 -19.5617 27.2552 19.6795 8.83288 19.6795 0.96069 GPRESSAVG: 5437000 -9.37485 -19.4948 9.02205 -19.3117 27.141 19.6487 9.25156 19.5935 0.968577 TIMING: 5437000 CPU: 14241.1, 0.00257586/step Wall: 14241.1, 0.00257586/step, 3.26491 hours remaining, 208.261719 MB of memory in use. ENERGY: 5437000 619.0409 1796.6368 1712.9088 100.8916 -212539.1852 18362.2625 0.0000 0.0000 34247.7699 -155699.6748 297.0144 -189947.4447 -155604.1150 298.7060 38.9646 72.4296 560801.0353 6.2796 6.2449 PRESSURE: 5438000 -66.185 -130.325 -4.42214 -130.325 -287.149 88.2198 -4.42286 88.2186 151.73 GPRESSURE: 5438000 -24.1241 -110.195 57.0884 -228.658 -242.561 21.4588 -73.8242 97.3827 159.567 PRESSAVG: 5438000 7.29551 -8.59657 -0.692511 -8.59659 -9.24866 -23.5885 -0.692522 -23.5885 10.5244 GPRESSAVG: 5438000 7.35082 -8.35627 -0.0725476 -8.40601 -8.95827 -23.9907 -0.990899 -23.5981 10.312 TIMING: 5438000 CPU: 14243.7, 0.0025719/step Wall: 14243.7, 0.0025719/step, 3.25916 hours remaining, 208.464844 MB of memory in use. ENERGY: 5438000 617.0778 1793.7974 1726.0685 107.8857 -212604.5413 18174.6791 0.0000 0.0000 34820.0898 -155364.9429 301.9779 -190185.0327 -155275.2779 298.3247 -67.2015 -35.7062 561040.9834 2.8571 2.9015 PRESSURE: 5439000 -99.4333 -2.48098 80.4336 -2.48018 -269.194 -18.6188 80.4335 -18.6195 -503.249 GPRESSURE: 5439000 -67.486 26.2996 143.612 4.8446 -239.187 -3.48715 -36.7964 -25.8539 -469.544 PRESSAVG: 5439000 2.84391 2.73383 5.71476 2.73384 -7.64055 -2.78831 5.71474 -2.78836 0.55976 GPRESSAVG: 5439000 2.80895 2.79403 5.2714 2.99347 -7.66504 -2.80533 5.63806 -2.64139 0.592517 TIMING: 5439000 CPU: 14246.3, 0.00256165/step Wall: 14246.3, 0.00256165/step, 3.24547 hours remaining, 208.464844 MB of memory in use. ENERGY: 5439000 600.0413 1739.3622 1723.4441 104.2300 -211962.9995 17879.3436 0.0000 0.0000 34412.1368 -155504.4417 298.4399 -189916.5784 -155417.1419 299.5596 -290.6255 -258.7391 561990.0061 -1.4123 -1.4212 PRESSURE: 5440000 66.8424 80.9014 -160.249 80.9038 235.364 -109.653 -160.249 -109.654 148.295 GPRESSURE: 5440000 110.748 118.096 -132.917 2.30284 234.879 -65.6477 -72.0924 -138.759 196.62 PRESSAVG: 5440000 -7.33372 8.43247 -12.7652 8.43247 12.3018 -22.3569 -12.7652 -22.3569 15.1376 GPRESSAVG: 5440000 -7.52936 8.70621 -12.828 7.83867 12.2737 -22.1149 -12.5435 -22.0286 15.1612 TIMING: 5440000 CPU: 14248.8, 0.00257053/step Wall: 14248.8, 0.00257053/step, 3.256 hours remaining, 208.464844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5440000 592.1534 1788.8691 1724.8160 105.4570 -212318.7253 18385.5024 0.0000 0.0000 34595.5578 -155126.3696 300.0306 -189721.9274 -155041.1762 298.9712 150.1671 180.7491 560759.5251 6.7019 6.6352 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5440000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5440000 WRITING COORDINATES TO RESTART FILE AT STEP 5440000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5440000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 14252.8 LDB: ============== END OF LOAD BALANCING =============== 14252.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14252.8 LDB: ============= START OF LOAD BALANCING ============== 14253.1 LDB: Largest compute 5827 load 0.017982 is 15.0% of average load 0.119608 LDB: Average compute 0.001339 is 1.1% of average load 0.119608 LDB: TIME 14253.1 LOAD: AVG 0.119608 MAX 0.161838 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.039 MB LDB: TIME 14253.1 LOAD: AVG 0.119608 MAX 0.161838 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.105 MB LDB: TIME 14253.1 LOAD: AVG 0.119608 MAX 0.161838 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.105 MB LDB: ============== END OF LOAD BALANCING =============== 14253.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14253.1 PRESSURE: 5441000 -165.288 79.7243 111.794 79.7242 146.374 195.911 111.794 195.91 -41.7278 GPRESSURE: 5441000 -128.762 123.674 128.546 76.6774 189.198 220.828 168.292 179.652 -34.856 PRESSAVG: 5441000 -6.53239 36.7006 14.278 36.7006 5.14993 35.9919 14.278 35.9919 -2.86167 GPRESSAVG: 5441000 -6.01733 36.234 14.3213 36.9327 5.00805 36.4748 14.0465 35.5769 -3.02634 TIMING: 5441000 CPU: 14251.5, 0.00265236/step Wall: 14251.5, 0.00265236/step, 3.35891 hours remaining, 209.937500 MB of memory in use. ENERGY: 5441000 609.0873 1773.1662 1720.8488 100.2875 -212593.1173 18408.5902 0.0000 0.0000 34608.5088 -155372.6286 300.1429 -189981.1374 -155274.1467 299.2668 -20.2140 8.5268 561328.8948 -1.4147 -1.3452 PRESSURE: 5442000 -29.486 185.115 -46.1096 185.117 -7.10674 -147.41 -46.1099 -147.41 -105.362 GPRESSURE: 5442000 -26.6512 134.799 44.0612 229.287 30.908 -69.0177 -95.1285 -216.669 -51.4812 PRESSAVG: 5442000 -21.9124 18.4281 6.35753 18.4281 31.8995 -0.575748 6.35751 -0.575732 -2.35034 GPRESSAVG: 5442000 -22.0784 18.6367 6.30422 18.4185 32.0844 -1.25359 6.09924 -0.230878 -2.28895 TIMING: 5442000 CPU: 14254, 0.00256221/step Wall: 14254, 0.00256221/step, 3.24404 hours remaining, 210.136719 MB of memory in use. ENERGY: 5442000 573.0556 1786.2267 1728.2356 99.7086 -212061.7514 18137.5708 0.0000 0.0000 34294.5452 -155442.4088 297.4201 -189736.9540 -155349.8544 298.5043 -47.3182 -15.7415 563370.7691 2.5456 2.5724 PRESSURE: 5443000 27.9775 -74.2269 -31.5651 -74.2289 270.061 -115.303 -31.5649 -115.303 167.84 GPRESSURE: 5443000 81.6877 -7.30487 -57.2983 -123.334 268.203 -141.047 -7.77798 -67.2046 214.972 PRESSAVG: 5443000 -32.7594 3.23814 12.1315 3.23812 48.3137 2.0157 12.1315 2.01566 -19.8721 GPRESSAVG: 5443000 -32.9927 3.01989 12.1123 3.35389 48.2917 2.37692 12.3588 1.5778 -19.6361 TIMING: 5443000 CPU: 14256.6, 0.00257551/step Wall: 14256.6, 0.00257551/step, 3.26017 hours remaining, 210.136719 MB of memory in use. ENERGY: 5443000 606.2666 1794.8917 1715.8825 100.0862 -212621.2458 18452.3684 0.0000 0.0000 34434.1573 -155517.5930 298.6309 -189951.7503 -155425.2604 298.5145 155.2931 188.2875 559711.5632 -1.4393 -1.4457 PRESSURE: 5444000 -261.301 -4.185 -92.9107 -4.18516 -23.7864 47.9986 -92.9105 47.998 -0.781301 GPRESSURE: 5444000 -233.871 5.46344 -79.9232 37.2803 -19.3295 46.902 -73.7565 102.92 62.2077 PRESSAVG: 5444000 2.32986 3.17928 33.991 3.17929 -35.4747 6.59594 33.991 6.59592 42.8518 GPRESSAVG: 5444000 2.48766 3.05839 33.9325 3.25753 -35.3495 6.28983 34.1822 6.85471 42.5825 TIMING: 5444000 CPU: 14259.2, 0.00256798/step Wall: 14259.2, 0.00256798/step, 3.24992 hours remaining, 210.136719 MB of memory in use. ENERGY: 5444000 605.2389 1816.1020 1724.8743 93.0349 -211975.4145 18176.7806 0.0000 0.0000 34253.8951 -155305.4888 297.0675 -189559.3839 -155212.0555 299.1710 -95.2896 -63.6641 562213.4056 3.2356 3.2402 LDB: ============= START OF LOAD BALANCING ============== 14263.1 LDB: ============== END OF LOAD BALANCING =============== 14263.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14263.1 LDB: ============= START OF LOAD BALANCING ============== 14263.4 LDB: Largest compute 5827 load 0.019372 is 16.2% of average load 0.119574 LDB: Average compute 0.001339 is 1.1% of average load 0.119574 LDB: TIME 14263.4 LOAD: AVG 0.119574 MAX 0.163506 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.395 MB LDB: TIME 14263.4 LOAD: AVG 0.119574 MAX 0.163506 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.414 MB LDB: TIME 14263.4 LOAD: AVG 0.119574 MAX 0.163506 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.414 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14263.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14263.4 PRESSURE: 5445000 78.2028 -107.182 -90.7118 -107.184 39.3356 -7.92929 -90.711 -7.92978 89.7779 GPRESSURE: 5445000 159.954 -83.9218 -89.0357 -68.691 76.2228 30.3213 -105.972 -101.112 66.3871 PRESSAVG: 5445000 -15.6293 11.2472 -24.0353 11.2471 -46.8643 0.520101 -24.0353 0.520146 59.9026 GPRESSAVG: 5445000 -15.4961 11.4071 -24.3683 11.0465 -46.7891 0.605841 -24.1164 0.512707 59.6861 TIMING: 5445000 CPU: 14261.8, 0.0025767/step Wall: 14261.8, 0.0025767/step, 3.26025 hours remaining, 207.750000 MB of memory in use. ENERGY: 5445000 601.5976 1835.2655 1745.2404 109.0377 -212445.3434 18400.2068 0.0000 0.0000 34559.5703 -155194.4250 299.7185 -189753.9953 -155097.6775 300.2623 69.1054 100.8545 561772.9738 -0.8636 -0.8664 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5445000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5445000 WRITING COORDINATES TO RESTART FILE AT STEP 5445000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5445000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5446000 149.207 -7.41292 176.056 -7.41298 -239.828 -121.394 176.055 -121.395 -138.182 GPRESSURE: 5446000 188.22 10.6501 211.796 32.5689 -156.855 -133.742 193.321 -59.0613 -150.147 PRESSAVG: 5446000 -18.0839 -43.9108 30.1212 -43.9108 8.59519 3.58256 30.1212 3.58256 10.6352 GPRESSAVG: 5446000 -18.116 -43.9884 30.2661 -44.109 8.46904 3.60395 30.3448 3.44592 10.8039 TIMING: 5446000 CPU: 14264.4, 0.00260252/step Wall: 14264.4, 0.00260252/step, 3.29219 hours remaining, 207.750000 MB of memory in use. ENERGY: 5446000 592.9997 1792.9782 1721.2224 98.3529 -212093.0609 18253.5517 0.0000 0.0000 34430.0487 -155203.9072 298.5952 -189633.9560 -155115.8962 299.6295 -76.2676 -39.5942 562061.7130 0.3822 0.3857 PRESSURE: 5447000 -128.422 65.7048 35.5389 65.7058 -361.504 16.9095 35.5394 16.9084 -115.329 GPRESSURE: 5447000 -50.173 6.29406 20.9633 71.1977 -306.206 -23.5719 -17.5811 18.3984 -144.121 PRESSAVG: 5447000 18.2466 -32.0816 -7.62773 -32.0816 28.2916 -22.971 -7.62771 -22.971 -26.9304 GPRESSAVG: 5447000 18.3581 -31.6734 -7.53259 -32.2744 28.3374 -22.8141 -7.41957 -22.7775 -27.2327 TIMING: 5447000 CPU: 14266.9, 0.00255273/step Wall: 14266.9, 0.00255273/step, 3.2285 hours remaining, 207.750000 MB of memory in use. ENERGY: 5447000 603.6377 1788.5471 1706.8454 100.4197 -211743.8395 17795.9956 0.0000 0.0000 34544.6222 -155203.7718 299.5889 -189748.3941 -155111.7609 299.1767 -201.7516 -166.8332 563197.5001 6.5359 6.4876 PRESSURE: 5448000 73.5229 158.274 92.7889 158.274 -302.88 9.97546 92.789 9.97438 -30.2799 GPRESSURE: 5448000 68.511 206.205 36.2055 155.817 -222.476 -29.345 86.5957 32.6752 -7.07746 PRESSAVG: 5448000 -10.1569 -6.16511 9.99095 -6.1651 -7.84768 -23.0554 9.99096 -23.0554 -2.06885 GPRESSAVG: 5448000 -10.4001 -5.85905 10.0984 -6.31594 -7.89007 -23.1268 9.6032 -23.0615 -2.08602 TIMING: 5448000 CPU: 14269.5, 0.00256552/step Wall: 14269.5, 0.00256552/step, 3.24396 hours remaining, 207.757812 MB of memory in use. ENERGY: 5448000 603.5448 1771.6254 1713.7740 96.8648 -211996.9432 18113.6889 0.0000 0.0000 34662.8646 -155034.5807 300.6143 -189697.4452 -154936.9611 299.9414 -86.5458 -53.6809 562118.4392 -6.6912 -6.7921 LDB: ============= START OF LOAD BALANCING ============== 14273.4 LDB: ============== END OF LOAD BALANCING =============== 14273.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14273.4 LDB: ============= START OF LOAD BALANCING ============== 14273.7 LDB: Largest compute 5826 load 0.019973 is 16.7% of average load 0.119554 LDB: Average compute 0.001342 is 1.1% of average load 0.119554 LDB: TIME 14273.7 LOAD: AVG 0.119554 MAX 0.163332 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.582 MB LDB: TIME 14273.7 LOAD: AVG 0.119554 MAX 0.163332 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.812 MB LDB: TIME 14273.7 LOAD: AVG 0.119554 MAX 0.163332 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.812 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14273.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14273.7 PRESSURE: 5449000 -12.7552 -43.5266 120.392 -43.5271 -252.206 47.4522 120.392 47.452 14.9589 GPRESSURE: 5449000 26.2288 8.88625 110.473 -139.649 -242.755 67.1002 141.522 19.9952 66.4826 PRESSAVG: 5449000 6.81544 2.56565 -5.21033 2.56563 37.2164 -28.625 -5.21034 -28.625 -23.7922 GPRESSAVG: 5449000 6.86001 2.20054 -5.26717 2.71291 37.0329 -28.6398 -5.26348 -28.5267 -23.7088 TIMING: 5449000 CPU: 14272.1, 0.00258992/step Wall: 14272.1, 0.00258992/step, 3.2741 hours remaining, 207.093750 MB of memory in use. ENERGY: 5449000 591.6339 1750.0601 1727.7791 107.9527 -212353.1132 18109.8627 0.0000 0.0000 34557.7304 -155508.0943 299.7026 -190065.8247 -155405.9419 299.5786 -83.3340 -50.0145 561581.1374 6.7465 6.7280 PRESSURE: 5450000 11.8549 -182.179 34.1232 -182.178 39.7198 2.84749 34.1235 2.84804 7.99746 GPRESSURE: 5450000 38.6802 -194.914 121.428 -172.202 84.5324 75.4421 3.32559 -50.7551 29.8048 PRESSAVG: 5450000 5.78999 6.11255 21.2418 6.11254 15.9483 -18.0588 21.2418 -18.0588 -11.7584 GPRESSAVG: 5450000 5.64535 6.00127 21.1104 5.80578 16.1662 -17.7185 21.7296 -18.2395 -11.924 TIMING: 5450000 CPU: 14274.6, 0.00256809/step Wall: 14274.6, 0.00256809/step, 3.24578 hours remaining, 207.296875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5450000 585.3132 1828.0333 1701.0589 98.7703 -212092.0913 18120.2268 0.0000 0.0000 34597.8184 -155160.8703 300.0502 -189758.6887 -155059.5099 299.4610 19.8574 51.0058 561361.0142 3.3266 3.2959 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5450000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5450000 WRITING COORDINATES TO RESTART FILE AT STEP 5450000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5450000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5451000 -116.446 -206.233 -5.48791 -206.232 -169.895 -39.7134 -5.48875 -39.7132 -134.054 GPRESSURE: 5451000 -104.648 -190.316 -60.8052 -204.803 -91.3741 -23.6331 -21.2459 -54.0759 -106.318 PRESSAVG: 5451000 18.4581 9.88686 22.4962 9.88683 1.82738 -7.44505 22.4962 -7.44508 -9.62891 GPRESSAVG: 5451000 18.3654 10.3772 22.6109 10.131 1.90956 -7.27951 22.3656 -7.0358 -9.61783 TIMING: 5451000 CPU: 14279, 0.00434675/step Wall: 14279, 0.00434675/step, 5.49261 hours remaining, 207.441406 MB of memory in use. ENERGY: 5451000 609.8001 1775.1464 1724.1148 90.7964 -211380.3620 17917.0458 0.0000 0.0000 34509.7646 -154753.6940 299.2866 -189263.4586 -154656.6877 300.6717 -140.1318 -100.7800 564450.1298 3.5522 3.5524 PRESSURE: 5452000 -69.5106 -71.3245 89.1856 -71.325 300.707 -69.2017 89.1852 -69.2016 -109.025 GPRESSURE: 5452000 13.0217 -46.5408 89.756 -39.3057 291.064 -117.549 114.298 -2.04203 -80.0442 PRESSAVG: 5452000 -50.1135 7.52968 -14.1523 7.52971 23.0464 -5.48952 -14.1523 -5.48952 40.7749 GPRESSAVG: 5452000 -50.156 7.62714 -14.0125 7.42776 23.1147 -5.80691 -14.0555 -5.93711 40.5283 TIMING: 5452000 CPU: 14281.6, 0.00257326/step Wall: 14281.6, 0.00257326/step, 3.25088 hours remaining, 207.441406 MB of memory in use. ENERGY: 5452000 577.4724 1779.7055 1718.4876 124.5026 -211640.6204 18165.0141 0.0000 0.0000 34522.2505 -154753.1876 299.3949 -189275.4381 -154662.6759 300.4854 40.7237 74.6804 563949.8348 4.5692 4.4957 LDB: ============= START OF LOAD BALANCING ============== 14285.5 LDB: ============== END OF LOAD BALANCING =============== 14285.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14285.5 LDB: ============= START OF LOAD BALANCING ============== 14285.7 LDB: Largest compute 5826 load 0.019196 is 16.1% of average load 0.119582 LDB: Average compute 0.001334 is 1.1% of average load 0.119582 LDB: TIME 14285.8 LOAD: AVG 0.119582 MAX 0.161912 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 210.469 MB LDB: TIME 14285.8 LOAD: AVG 0.119582 MAX 0.161912 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.539 MB LDB: TIME 14285.8 LOAD: AVG 0.119582 MAX 0.161912 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.539 MB LDB: ============== END OF LOAD BALANCING =============== 14285.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14285.8 PRESSURE: 5453000 134.294 60.8018 -47.4363 60.8015 120.791 19.1578 -47.4363 19.1573 262.437 GPRESSURE: 5453000 196.625 97.9598 -24.5003 43.7393 149.883 33.2374 -32.9898 -0.396158 280.384 PRESSAVG: 5453000 3.60588 -1.24404 27.7929 -1.24404 4.04389 -12.5029 27.793 -12.5028 -28.2192 GPRESSAVG: 5453000 3.78858 -1.60327 28.01 -1.57511 4.2025 -12.6606 27.1911 -12.3314 -28.1093 TIMING: 5453000 CPU: 14284.1, 0.00257907/step Wall: 14284.1, 0.00257907/step, 3.25751 hours remaining, 209.210938 MB of memory in use. ENERGY: 5453000 611.0553 1757.1017 1715.3425 97.7595 -212344.9654 18503.1821 0.0000 0.0000 34761.7480 -154898.7764 301.4719 -189660.5244 -154800.2380 300.6291 172.5073 208.9640 561693.5871 -6.8565 -6.7061 PRESSURE: 5454000 26.7133 76.2764 64.4947 76.2774 12.9655 -54.0966 64.4947 -54.0968 -148.376 GPRESSURE: 5454000 -13.5599 19.3137 0.31345 4.05355 72.5438 -15.1989 102.11 -38.557 -64.4426 PRESSAVG: 5454000 -5.82693 -10.3958 -10.8752 -10.3958 15.2864 -3.51261 -10.8753 -3.51257 -20.377 GPRESSAVG: 5454000 -6.04535 -10.6733 -10.9527 -10.4601 15.0889 -3.54079 -10.3789 -3.1262 -20.073 TIMING: 5454000 CPU: 14286.7, 0.00256303/step Wall: 14286.7, 0.00256303/step, 3.23653 hours remaining, 209.277344 MB of memory in use. ENERGY: 5454000 605.6918 1793.6827 1701.5371 105.4166 -212028.4307 18053.2068 0.0000 0.0000 34681.1318 -155087.7639 300.7728 -189768.8957 -154989.1505 300.1578 -36.2325 -1.8195 562358.2424 -3.6392 -3.6765 PRESSURE: 5455000 -251.041 -19.34 -5.21244 -19.3409 -122.471 42.7776 -5.21274 42.7782 -127.321 GPRESSURE: 5455000 -193.351 -40.2316 -72.5752 62.5512 -102.248 39.6955 -5.26878 -15.8681 -119.215 PRESSAVG: 5455000 0.395478 -27.3795 29.0694 -27.3796 6.77235 36.1166 29.0694 36.1166 7.16274 GPRESSAVG: 5455000 0.660867 -27.37 29.3251 -26.5259 6.69422 36.63 28.6329 35.721 6.88642 TIMING: 5455000 CPU: 14289.3, 0.00257201/step Wall: 14289.3, 0.00257201/step, 3.24716 hours remaining, 209.277344 MB of memory in use. ENERGY: 5455000 631.4049 1809.6369 1691.7687 110.7020 -212426.0959 18233.8885 0.0000 0.0000 34405.9296 -155542.7651 298.3861 -189948.6948 -155447.8003 299.3754 -166.9443 -138.2712 561998.2416 4.7769 4.7472 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5455000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5455000 WRITING COORDINATES TO RESTART FILE AT STEP 5455000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5455000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5456000 185.244 -8.66244 97.0862 -8.66269 349.319 -77.8325 97.0868 -77.8346 -26.9614 GPRESSURE: 5456000 246.846 -0.0566798 81.5767 16.3578 368.366 -211.525 74.6581 36.6077 -3.35477 PRESSAVG: 5456000 47.057 -28.3242 7.81966 -28.3243 -17.2454 5.52509 7.81965 5.5251 -18.8249 GPRESSAVG: 5456000 46.8329 -28.1526 7.33223 -28.6567 -17.0182 5.07086 8.25003 5.74102 -19.0436 TIMING: 5456000 CPU: 14291.9, 0.00264767/step Wall: 14291.9, 0.00264767/step, 3.34195 hours remaining, 209.277344 MB of memory in use. ENERGY: 5456000 578.7644 1825.2884 1725.0330 95.4530 -213066.8131 18604.4438 0.0000 0.0000 34700.1506 -155537.6798 300.9377 -190237.8304 -155448.2144 298.8450 169.2006 203.9522 561538.1669 3.6622 3.5904 LDB: ============= START OF LOAD BALANCING ============== 14295.9 LDB: ============== END OF LOAD BALANCING =============== 14295.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14295.9 LDB: ============= START OF LOAD BALANCING ============== 14296.1 LDB: Largest compute 5827 load 0.018898 is 15.8% of average load 0.119656 LDB: Average compute 0.001338 is 1.1% of average load 0.119656 LDB: TIME 14296.1 LOAD: AVG 0.119656 MAX 0.161948 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.797 MB LDB: TIME 14296.1 LOAD: AVG 0.119656 MAX 0.161948 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.797 MB LDB: TIME 14296.1 LOAD: AVG 0.119656 MAX 0.161948 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.797 MB LDB: ============== END OF LOAD BALANCING =============== 14296.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14296.1 PRESSURE: 5457000 58.748 15.4154 -116.695 15.4142 -259.669 -133.657 -116.696 -133.657 -257.132 GPRESSURE: 5457000 116.931 100.197 -7.62059 -61.2773 -240.687 -34.875 -136.006 -112.236 -225.782 PRESSAVG: 5457000 -1.289 -29.2933 -23.2448 -29.2933 14.0551 6.35212 -23.2448 6.35212 -13.187 GPRESSAVG: 5457000 -0.916745 -29.1773 -23.357 -29.4787 13.992 6.77727 -22.7517 6.18697 -13.4729 TIMING: 5457000 CPU: 14294.5, 0.00257963/step Wall: 14294.5, 0.00257963/step, 3.25535 hours remaining, 208.359375 MB of memory in use. ENERGY: 5457000 620.6904 1810.3846 1694.6461 94.5134 -211891.8616 17970.7448 0.0000 0.0000 34451.9844 -155248.8980 298.7855 -189700.8823 -155158.2180 299.4149 -152.6841 -116.5128 561371.6762 -0.1403 -0.1325 PRESSURE: 5458000 -98.5862 8.19517 -179.748 8.19509 -287.212 -24.1665 -179.748 -24.1652 -184.283 GPRESSURE: 5458000 -50.6664 90.684 -211.688 -33.2416 -248.712 -37.207 -123.004 -65.3842 -151.607 PRESSAVG: 5458000 27.731 -23.8238 -0.548211 -23.8238 -11.4434 13.3896 -0.548243 13.3895 -22.9023 GPRESSAVG: 5458000 27.7294 -24.4398 -0.258408 -23.5722 -11.9011 13.8867 -1.36809 13.1677 -22.6046 TIMING: 5458000 CPU: 14297.1, 0.00256629/step Wall: 14297.1, 0.00256629/step, 3.23781 hours remaining, 208.562500 MB of memory in use. ENERGY: 5458000 621.3638 1777.5984 1727.7180 109.8753 -212149.3601 18075.8570 0.0000 0.0000 34527.0515 -155309.8961 299.4365 -189836.9475 -155208.7622 299.9726 -190.0268 -150.3283 562681.3864 -2.2049 -2.2587 PRESSURE: 5459000 29.6003 27.5837 159.52 27.5846 -318.322 34.4777 159.52 34.476 -304.016 GPRESSURE: 5459000 58.2443 -4.29486 142.998 147.525 -371.778 5.93833 119.942 44.9131 -173.446 PRESSAVG: 5459000 39.4464 14.0958 5.76545 14.0958 -29.416 3.65658 5.76546 3.65661 6.31257 GPRESSAVG: 5459000 39.1538 14.7509 5.6496 14.2994 -29.1802 3.3394 5.89938 4.07669 6.34871 TIMING: 5459000 CPU: 14299.6, 0.00255943/step Wall: 14299.6, 0.00255943/step, 3.22843 hours remaining, 208.562500 MB of memory in use. ENERGY: 5459000 607.5741 1794.9844 1724.4569 99.6300 -211926.4973 17983.0650 0.0000 0.0000 34370.4522 -155346.3346 298.0784 -189716.7868 -155256.2050 299.2924 -197.5794 -162.3266 562947.5176 5.4477 5.4408 PRESSURE: 5460000 -281.158 58.5131 230.527 58.5127 -98.3558 -31.0913 230.527 -31.0918 -109.21 GPRESSURE: 5460000 -234.669 51.8237 117.734 35.8468 -80.0449 -54.4129 184.304 37.449 -71.7095 PRESSAVG: 5460000 26.2682 25.4806 14.8188 25.4806 5.73932 6.16004 14.8187 6.16002 -18.4151 GPRESSAVG: 5460000 26.7568 25.4414 14.8368 24.8072 5.66035 6.05025 14.9405 6.03358 -18.5143 TIMING: 5460000 CPU: 14302.2, 0.00256214/step Wall: 14302.2, 0.00256214/step, 3.23114 hours remaining, 208.562500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5460000 629.4884 1803.9035 1718.6922 99.0126 -212140.4594 18014.2583 0.0000 0.0000 34446.3952 -155428.7091 298.7370 -189875.1044 -155349.4638 299.5400 -162.9079 -128.8078 562235.2428 4.5308 4.6343 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5460000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5460000 WRITING COORDINATES TO RESTART FILE AT STEP 5460000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5460000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 14306.1 LDB: ============== END OF LOAD BALANCING =============== 14306.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14306.1 LDB: ============= START OF LOAD BALANCING ============== 14306.4 LDB: Largest compute 5827 load 0.018701 is 15.6% of average load 0.119591 LDB: Average compute 0.001337 is 1.1% of average load 0.119591 LDB: TIME 14306.4 LOAD: AVG 0.119591 MAX 0.162084 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.543 MB LDB: TIME 14306.4 LOAD: AVG 0.119591 MAX 0.162084 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.543 MB LDB: TIME 14306.4 LOAD: AVG 0.119591 MAX 0.162084 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.543 MB LDB: ============== END OF LOAD BALANCING =============== 14306.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14306.4 PRESSURE: 5461000 -342.77 -36.2818 -132.088 -36.2816 -54.1467 87.8507 -132.088 87.8498 -203.177 GPRESSURE: 5461000 -308.461 -83.362 -154.171 -27.1306 4.52445 98.9133 -178.09 112.19 -211.975 PRESSAVG: 5461000 22.0528 -16.707 -0.937426 -16.7071 -25.3043 21.2199 -0.937452 21.2199 -0.344823 GPRESSAVG: 5461000 22.1889 -16.4653 -0.863335 -16.762 -25.1081 21.4412 -1.14629 21.1442 -0.441304 TIMING: 5461000 CPU: 14304.8, 0.00258875/step Wall: 14304.8, 0.00258875/step, 3.26399 hours remaining, 207.183594 MB of memory in use. ENERGY: 5461000 594.9672 1795.2443 1716.3614 106.3263 -212262.6758 18020.2498 0.0000 0.0000 34305.9768 -155723.5500 297.5192 -190029.5268 -155629.9175 298.1642 -200.0311 -171.9707 563191.1561 -1.1988 -1.1202 PRESSURE: 5462000 -56.1907 31.5402 -171.452 31.5409 -97.7876 -126.738 -171.452 -126.738 -21.1749 GPRESSURE: 5462000 1.80636 14.3952 -157.216 -20.4033 -91.226 -80.432 -238.86 -192.811 15.9487 PRESSAVG: 5462000 -1.91298 -6.61165 9.37947 -6.61171 -6.99371 -53.443 9.37945 -53.4429 30.2662 GPRESSAVG: 5462000 -1.82325 -6.77627 9.25801 -6.9147 -7.18073 -53.4916 9.19501 -53.863 30.4464 TIMING: 5462000 CPU: 14307.3, 0.00256324/step Wall: 14307.3, 0.00256324/step, 3.2311 hours remaining, 207.183594 MB of memory in use. ENERGY: 5462000 602.3627 1762.1077 1723.1222 98.3118 -212475.3601 18144.7189 0.0000 0.0000 34489.9010 -155654.8357 299.1143 -190144.7367 -155562.4414 298.4295 -58.3844 -24.4903 562957.7475 7.1198 7.1475 PRESSURE: 5463000 -74.9922 92.8469 -179.282 92.8455 -207.396 85.3391 -179.281 85.3382 159.747 GPRESSURE: 5463000 -52.5058 61.1345 -213.354 63.9189 -152.012 103.076 -159.534 60.2869 198.974 PRESSAVG: 5463000 4.12569 -11.6746 -17.343 -11.6746 -14.251 -25.3864 -17.343 -25.3864 9.36964 GPRESSAVG: 5463000 4.03342 -11.3316 -17.2512 -11.3183 -14.2442 -26.1379 -17.3802 -24.8934 9.58513 TIMING: 5463000 CPU: 14309.9, 0.00256827/step Wall: 14309.9, 0.00256827/step, 3.23674 hours remaining, 207.183594 MB of memory in use. ENERGY: 5463000 575.4511 1788.7202 1716.0088 106.1261 -212430.2774 18302.7394 0.0000 0.0000 34413.4555 -155527.7762 298.4513 -189941.2318 -155434.6950 298.6063 -40.8802 -1.8478 561421.7290 -0.2519 -0.2085 PRESSURE: 5464000 -118.359 122.171 87.6164 122.17 -142.296 -5.88943 87.6164 -5.88902 -117 GPRESSURE: 5464000 -96.4788 140.195 104.904 65.6704 -69.2227 -21.3972 -3.449 29.0998 -111.886 PRESSAVG: 5464000 -32.8706 31.0135 -17.8713 31.0135 8.43729 4.43981 -17.8713 4.43981 32.7834 GPRESSAVG: 5464000 -32.8273 30.7882 -18.0223 31.3532 8.63925 4.69713 -17.4849 4.84763 32.4246 TIMING: 5464000 CPU: 14312.5, 0.00255704/step Wall: 14312.5, 0.00255704/step, 3.22187 hours remaining, 207.386719 MB of memory in use. ENERGY: 5464000 592.7493 1755.9265 1730.8808 112.3932 -212340.6688 17987.5131 0.0000 0.0000 34524.9105 -155636.2953 299.4179 -190161.2059 -155531.3350 297.8281 -125.8851 -92.5293 561805.6347 2.7834 2.7455 LDB: ============= START OF LOAD BALANCING ============== 14316.4 LDB: ============== END OF LOAD BALANCING =============== 14316.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14316.4 LDB: ============= START OF LOAD BALANCING ============== 14316.7 LDB: Largest compute 5795 load 0.018257 is 15.3% of average load 0.119706 LDB: Average compute 0.001337 is 1.1% of average load 0.119706 LDB: TIME 14316.7 LOAD: AVG 0.119706 MAX 0.163269 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.156 MB LDB: TIME 14316.7 LOAD: AVG 0.119706 MAX 0.163269 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.273 MB LDB: TIME 14316.7 LOAD: AVG 0.119706 MAX 0.163269 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.273 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14316.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14316.7 PRESSURE: 5465000 -352.41 56.5904 -57.3577 56.5901 -232.22 -48.2493 -57.3572 -48.2489 72.1951 GPRESSURE: 5465000 -280.758 -23.8636 -76.0147 69.4653 -167.85 17.0814 -75.753 -47.9192 31.0754 PRESSAVG: 5465000 -3.12141 8.55728 -14.3568 8.55725 -12.8501 -32.1902 -14.3568 -32.1902 27.2757 GPRESSAVG: 5465000 -3.11335 7.94333 -14.4773 9.08607 -12.946 -31.9877 -14.3534 -31.9573 27.3132 TIMING: 5465000 CPU: 14315.1, 0.00258688/step Wall: 14315.1, 0.00258688/step, 3.25875 hours remaining, 206.824219 MB of memory in use. ENERGY: 5465000 587.9614 1813.4311 1724.5892 97.9195 -212120.3269 17932.9444 0.0000 0.0000 34436.0734 -155527.4079 298.6475 -189963.4813 -155440.6264 299.0660 -170.8116 -139.1773 561136.7865 3.7681 3.7513 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5465000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5465000 WRITING COORDINATES TO RESTART FILE AT STEP 5465000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5465000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5466000 96.2698 16.3727 41.9076 16.3714 -145.546 48.4833 41.9095 48.481 -119.709 GPRESSURE: 5466000 138.02 -34.0301 65.6427 8.71323 -118.7 -5.01264 -11.1004 95.3801 -85.5127 PRESSAVG: 5466000 -16.7068 -17.6132 -1.38657 -17.6132 -11.299 -7.12541 -1.38659 -7.1254 26.6097 GPRESSAVG: 5466000 -17.2468 -17.1783 -1.32945 -17.6367 -11.3753 -7.43285 -1.29114 -7.28029 26.7868 TIMING: 5466000 CPU: 14317.7, 0.00268359/step Wall: 14317.7, 0.00268359/step, 3.37983 hours remaining, 207.042969 MB of memory in use. ENERGY: 5466000 598.9567 1762.5458 1729.0516 111.7096 -212224.5553 18181.0633 0.0000 0.0000 34333.0225 -155508.2058 297.7538 -189841.2282 -155408.3357 298.5078 -56.3285 -22.0644 560531.8050 -0.4654 -0.6118 PRESSURE: 5467000 -140.491 -61.8173 -99.375 -61.8182 64.8523 -102.118 -99.3741 -102.12 -125.637 GPRESSURE: 5467000 -132.333 -6.25041 -149.012 -63.458 96.8301 -42.6679 -144.053 -93.647 -69.3184 PRESSAVG: 5467000 -9.4261 6.68462 18.5304 6.68463 1.2781 1.03478 18.5303 1.03482 17.841 GPRESSAVG: 5467000 -9.30224 6.96527 18.6596 6.47317 1.21786 1.38913 18.297 0.752202 17.7399 TIMING: 5467000 CPU: 14320.3, 0.00256747/step Wall: 14320.3, 0.00256747/step, 3.23287 hours remaining, 207.042969 MB of memory in use. ENERGY: 5467000 588.4557 1735.7696 1724.2476 108.5170 -212371.7356 18241.5977 0.0000 0.0000 34474.3450 -155498.8030 298.9794 -189973.1480 -155394.7825 298.4751 -67.0920 -34.9404 561609.6559 3.2310 3.2185 PRESSURE: 5468000 20.7116 87.2735 -92.6894 87.2741 117.904 3.17671 -92.6893 3.17756 218.859 GPRESSURE: 5468000 73.4873 96.4084 -107.039 30.7374 168.101 13.7235 -105.589 38.7121 210.606 PRESSAVG: 5468000 -14.6602 -28.9437 -37.1604 -28.9438 -1.15272 -17.0859 -37.1604 -17.0859 21.1123 GPRESSAVG: 5468000 -14.6736 -29.2296 -36.8141 -28.8535 -1.52294 -17.1048 -37.2462 -16.5222 21.1206 TIMING: 5468000 CPU: 14322.9, 0.00256355/step Wall: 14322.9, 0.00256355/step, 3.22722 hours remaining, 207.042969 MB of memory in use. ENERGY: 5468000 577.5461 1835.9538 1713.1755 97.5516 -212433.6923 18349.3140 0.0000 0.0000 34604.0211 -155256.1302 300.1040 -189860.1513 -155162.7262 298.9544 119.1580 150.7312 560582.2671 1.7664 1.6414 LDB: ============= START OF LOAD BALANCING ============== 14326.8 LDB: ============== END OF LOAD BALANCING =============== 14326.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14326.8 LDB: ============= START OF LOAD BALANCING ============== 14327.1 LDB: Largest compute 5795 load 0.020384 is 17.0% of average load 0.119582 LDB: Average compute 0.001341 is 1.1% of average load 0.119582 LDB: TIME 14327.1 LOAD: AVG 0.119582 MAX 0.161755 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.043 MB LDB: TIME 14327.1 LOAD: AVG 0.119582 MAX 0.161755 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.051 MB LDB: TIME 14327.1 LOAD: AVG 0.119582 MAX 0.161755 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.051 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14327.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14327.1 PRESSURE: 5469000 6.86328 -96.4471 86.6526 -96.4468 -107.271 11.7232 86.6528 11.7248 180.732 GPRESSURE: 5469000 41.8655 -83.2697 49.3034 -82.326 -71.1804 -27.1015 40.1881 44.3059 213.023 PRESSAVG: 5469000 -3.28931 11.9892 7.26063 11.9892 -19.4827 10.2022 7.26059 10.2021 11.9045 GPRESSAVG: 5469000 -3.36106 12.1102 6.7995 11.959 -19.4701 9.88435 7.61616 10.0672 11.7972 TIMING: 5469000 CPU: 14325.5, 0.00258475/step Wall: 14325.5, 0.00258475/step, 3.2532 hours remaining, 206.753906 MB of memory in use. ENERGY: 5469000 610.3682 1773.1267 1690.3699 96.6101 -212097.2091 18218.3334 0.0000 0.0000 34416.6927 -155291.7082 298.4794 -189708.4010 -155196.4112 299.3629 26.7746 61.2361 561191.0676 -3.6225 -3.6780 PRESSURE: 5470000 -172.445 -71.4145 39.1528 -71.414 -39.1341 -29.4176 39.1533 -29.4187 33.8041 GPRESSURE: 5470000 -177.645 -112.758 65.8109 -24.1922 32.0705 -114.853 -54.0165 33.4306 70.3095 PRESSAVG: 5470000 12.4815 32.3306 34.1068 32.3306 -2.41119 -7.94083 34.1068 -7.94085 -10.2811 GPRESSAVG: 5470000 12.4331 31.9801 34.4513 32.2385 -2.17091 -7.42268 34.1827 -8.16625 -10.4764 TIMING: 5470000 CPU: 14328, 0.00258014/step Wall: 14328, 0.00258014/step, 3.24668 hours remaining, 206.753906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5470000 608.5449 1795.8575 1729.2947 99.5156 -211956.5588 18201.5211 0.0000 0.0000 34672.7188 -154849.1062 300.6998 -189521.8249 -154756.8250 300.2459 -59.2582 -25.0883 563235.8136 -0.0702 -0.0714 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5470000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5470000 WRITING COORDINATES TO RESTART FILE AT STEP 5470000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5470000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5471000 -126.292 -23.5886 138.887 -23.5886 90.3622 -62.2009 138.887 -62.2021 -179.159 GPRESSURE: 5471000 -75.088 3.12613 103.054 -25.8652 112.59 17.941 221.855 -71.3147 -151.326 PRESSAVG: 5471000 33.0649 20.2782 13.2323 20.2782 -26.0593 25.1787 13.2323 25.1787 -13.9006 GPRESSAVG: 5471000 33.5377 20.4329 12.9441 20.4398 -26.4339 25.1644 12.7394 24.9681 -14.127 TIMING: 5471000 CPU: 14330.7, 0.00268455/step Wall: 14330.7, 0.00268455/step, 3.37731 hours remaining, 206.878906 MB of memory in use. ENERGY: 5471000 612.0621 1791.2311 1704.2232 91.6657 -212111.4149 18249.1745 0.0000 0.0000 34778.0969 -154884.9614 301.6137 -189663.0583 -154787.6657 300.8402 -71.6963 -37.9410 564099.2078 -2.2983 -2.3411 PRESSURE: 5472000 -41.1892 -152.973 -165.166 -152.973 -97.4576 -158.466 -165.165 -158.465 3.16591 GPRESSURE: 5472000 16.2049 -128.627 -100.835 -76.7064 -72.8273 -72.3216 -119.655 -179.947 12.1606 PRESSAVG: 5472000 -21.1944 -30.0116 -39.2443 -30.0117 15.7357 -18.7812 -39.2444 -18.7812 -1.89512 GPRESSAVG: 5472000 -21.341 -29.7781 -39.3814 -30.4107 15.6927 -18.7809 -38.9654 -18.6674 -1.6191 TIMING: 5472000 CPU: 14333.3, 0.00256206/step Wall: 14333.3, 0.00256206/step, 3.22251 hours remaining, 207.082031 MB of memory in use. ENERGY: 5472000 624.2864 1726.5510 1709.9342 92.9132 -212506.7427 18305.9879 0.0000 0.0000 34645.8810 -155401.1890 300.4670 -190047.0700 -155302.5927 299.6858 -45.1603 -14.8206 562337.8705 -2.4513 -2.4225 LDB: ============= START OF LOAD BALANCING ============== 14337.2 LDB: ============== END OF LOAD BALANCING =============== 14337.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14337.2 LDB: ============= START OF LOAD BALANCING ============== 14337.5 LDB: Largest compute 5795 load 0.021273 is 17.8% of average load 0.119627 LDB: Average compute 0.001339 is 1.1% of average load 0.119627 LDB: TIME 14337.5 LOAD: AVG 0.119627 MAX 0.160736 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.238 MB LDB: TIME 14337.5 LOAD: AVG 0.119627 MAX 0.160736 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.441 MB LDB: TIME 14337.5 LOAD: AVG 0.119627 MAX 0.160736 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.441 MB LDB: ============== END OF LOAD BALANCING =============== 14337.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14337.5 PRESSURE: 5473000 -201.652 88.5166 -64.2258 88.5156 -171.662 52.2925 -64.2249 52.2912 -79.6616 GPRESSURE: 5473000 -159.436 127.244 -104.354 -25.026 -132.866 34.5262 24.1331 91.9154 -52.3541 PRESSAVG: 5473000 -19.3928 22.9432 -50.573 22.9432 15.5359 -23.7041 -50.573 -23.7041 1.4826 GPRESSAVG: 5473000 -19.7256 22.7356 -50.6369 22.9108 15.5534 -23.7416 -50.5496 -23.2878 1.85944 TIMING: 5473000 CPU: 14335.9, 0.00258097/step Wall: 14335.9, 0.00258097/step, 3.24557 hours remaining, 208.367188 MB of memory in use. ENERGY: 5473000 563.4487 1780.8286 1713.1060 101.5047 -212147.6519 18042.6993 0.0000 0.0000 34507.2971 -155438.7676 299.2652 -189946.0647 -155342.4520 299.1978 -150.9920 -114.8851 561368.8868 -0.7914 -0.7709 PRESSURE: 5474000 -229.082 113.407 -40.8179 113.406 -118.667 130.431 -40.8191 130.431 -58.3334 GPRESSURE: 5474000 -190.033 118.321 -50.5631 83.6076 -72.6105 29.5412 -1.33584 230.417 -35.4544 PRESSAVG: 5474000 -11.2991 8.96705 -25.8749 8.96705 15.4314 -4.8022 -25.8748 -4.8022 -13.4291 GPRESSAVG: 5474000 -11.1167 9.13349 -25.4247 9.11195 15.4216 -5.18037 -26.2273 -4.81612 -13.7594 TIMING: 5474000 CPU: 14338.4, 0.00256074/step Wall: 14338.4, 0.00256074/step, 3.21942 hours remaining, 208.367188 MB of memory in use. ENERGY: 5474000 581.0603 1804.5336 1705.0547 96.8295 -212334.2590 18166.0067 0.0000 0.0000 34593.7634 -155387.0109 300.0151 -189980.7743 -155294.0089 298.6088 -135.3608 -99.3660 562013.6746 -3.0989 -3.1515 PRESSURE: 5475000 188.693 97.0548 63.821 97.0558 37.2077 5.81434 63.8206 5.814 128.415 GPRESSURE: 5475000 183.883 103.57 136.836 -8.60741 121.809 160.667 82.7608 -65.0208 151.266 PRESSAVG: 5475000 1.48949 4.96767 -23.9038 4.96765 60.5465 -11.6701 -23.9038 -11.6702 -39.0525 GPRESSAVG: 5475000 1.42041 4.8245 -24.4334 5.07897 60.5216 -11.5011 -23.4019 -12.1581 -39.0708 TIMING: 5475000 CPU: 14341, 0.00256182/step Wall: 14341, 0.00256182/step, 3.22007 hours remaining, 208.367188 MB of memory in use. ENERGY: 5475000 605.2518 1788.0807 1728.5547 94.6656 -212547.5054 18409.0240 0.0000 0.0000 34454.3891 -155467.5396 298.8063 -189921.9286 -155376.8785 299.0687 118.1052 152.3195 560062.6475 7.6612 7.6237 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5475000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5475000 WRITING COORDINATES TO RESTART FILE AT STEP 5475000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5475000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5476000 103.021 -18.164 -37.225 -18.1633 230.693 41.4943 -37.2253 41.4948 -268.955 GPRESSURE: 5476000 162.849 3.11075 -6.21891 44.1067 216.272 -49.595 -115.703 107.034 -206.495 PRESSAVG: 5476000 22.9272 33.5393 -23.1636 33.5393 -5.95162 -0.528307 -23.1636 -0.52832 -1.78145 GPRESSAVG: 5476000 22.9675 33.814 -23.0089 33.617 -6.06164 -0.644979 -23.4898 -0.133566 -1.83454 TIMING: 5476000 CPU: 14343.6, 0.00258556/step Wall: 14343.6, 0.00258556/step, 3.24918 hours remaining, 208.367188 MB of memory in use. ENERGY: 5476000 582.4037 1788.7499 1715.0429 105.2428 -212484.1416 18231.8928 0.0000 0.0000 34442.0760 -155618.7334 298.6995 -190060.8094 -155520.4175 298.4858 21.5861 57.5419 561762.2486 5.0647 5.0238 LDB: ============= START OF LOAD BALANCING ============== 14347.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 14347.5 LDB: =============== DONE WITH MIGRATION ================ 14347.5 LDB: ============= START OF LOAD BALANCING ============== 14347.8 LDB: Largest compute 5795 load 0.022153 is 18.5% of average load 0.119621 LDB: Average compute 0.001335 is 1.1% of average load 0.119621 LDB: TIME 14347.8 LOAD: AVG 0.119621 MAX 0.162434 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.648 MB LDB: TIME 14347.8 LOAD: AVG 0.119621 MAX 0.162434 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.781 MB LDB: TIME 14347.8 LOAD: AVG 0.119621 MAX 0.162434 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.781 MB LDB: ============== END OF LOAD BALANCING =============== 14347.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14347.8 PRESSURE: 5477000 148.914 28.0277 109.761 28.0275 -187.747 78.8357 109.761 78.8364 -62.0588 GPRESSURE: 5477000 199.101 -50.5955 59.9651 66.0591 -113.322 145.935 106.372 -87.6223 -92.8326 PRESSAVG: 5477000 29.9276 30.0584 11.0869 30.0584 11.2474 20.0497 11.087 20.0497 -37.3584 GPRESSAVG: 5477000 29.7178 30.2509 11.2172 29.6406 11.1914 20.3299 11.0677 19.8222 -37.153 TIMING: 5477000 CPU: 14346.2, 0.00259576/step Wall: 14346.2, 0.00259576/step, 3.26128 hours remaining, 208.050781 MB of memory in use. ENERGY: 5477000 611.2095 1799.6589 1690.0829 97.7035 -212402.7829 18417.4933 0.0000 0.0000 34352.0237 -155434.6111 297.9186 -189786.6348 -155341.7690 299.0014 -33.6307 -2.3512 562816.7608 1.2722 1.2521 PRESSURE: 5478000 -143.434 -56.6396 127.517 -56.6387 -28.2363 47.4008 127.517 47.4012 48.241 GPRESSURE: 5478000 -114.692 13.1148 184.071 -38.0219 67.0493 -119.496 158.091 142.348 27.502 PRESSAVG: 5478000 -30.7326 -14.6705 20.2424 -14.6706 -5.54379 44.3576 20.2424 44.3575 45.3786 GPRESSAVG: 5478000 -30.889 -15.1941 20.4504 -14.2929 -5.45693 44.1965 20.2881 44.2235 45.3366 TIMING: 5478000 CPU: 14348.7, 0.00257105/step Wall: 14348.7, 0.00257105/step, 3.22953 hours remaining, 208.117188 MB of memory in use. ENERGY: 5478000 588.9822 1827.3232 1708.4826 101.0619 -212588.3172 18328.0008 0.0000 0.0000 34491.0332 -155543.4334 299.1241 -190034.4666 -155456.5743 298.7960 -41.1430 -6.7135 562864.9856 3.0341 2.9969 PRESSURE: 5479000 -137.237 23.1228 89.093 23.1216 -282.064 180.114 89.0919 180.117 35.2049 GPRESSURE: 5479000 -150.681 55.0019 97.7257 13.6848 -186.86 145.144 30.0944 208.336 47.6728 PRESSAVG: 5479000 -16.0044 -2.75254 31.0862 -2.75252 2.13514 7.41667 31.0862 7.41669 20.2618 GPRESSAVG: 5479000 -15.9774 -1.98597 30.7146 -3.16891 2.14122 7.27106 30.6697 7.95389 20.0552 TIMING: 5479000 CPU: 14351.3, 0.00257101/step Wall: 14351.3, 0.00257101/step, 3.22876 hours remaining, 208.117188 MB of memory in use. ENERGY: 5479000 663.0764 1807.9339 1728.7458 93.2906 -212736.8661 18386.7935 0.0000 0.0000 34564.5666 -155492.4593 299.7618 -190057.0258 -155403.3698 298.4878 -128.0319 -96.6227 562742.0434 2.1309 2.0730 PRESSURE: 5480000 -28.6744 -35.956 -160.234 -35.9563 -325.766 66.4842 -160.234 66.4831 -129.704 GPRESSURE: 5480000 -0.0965954 -84.0113 -132.62 48.781 -242.482 83.0092 -104.099 79.3461 -143.445 PRESSAVG: 5480000 -15.0056 -0.759077 -9.20735 -0.759068 -1.9143 -14.1422 -9.20736 -14.1422 34.5136 GPRESSAVG: 5480000 -14.8617 -1.1171 -8.97909 -0.34089 -2.06419 -13.7623 -9.13883 -14.8853 34.4932 TIMING: 5480000 CPU: 14353.9, 0.00257298/step Wall: 14353.9, 0.00257298/step, 3.23052 hours remaining, 208.117188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5480000 617.5433 1790.7953 1738.7959 106.3258 -212266.8284 18137.8440 0.0000 0.0000 34656.0382 -155219.4858 300.5551 -189875.5240 -155128.3235 298.4948 -161.3817 -128.6745 562629.7237 5.8646 5.8558 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5480000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5480000 WRITING COORDINATES TO RESTART FILE AT STEP 5480000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5480000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 14357.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 14357.8 LDB: =============== DONE WITH MIGRATION ================ 14357.8 LDB: ============= START OF LOAD BALANCING ============== 14358.1 LDB: Largest compute 5795 load 0.020517 is 17.2% of average load 0.119615 LDB: Average compute 0.001332 is 1.1% of average load 0.119615 LDB: TIME 14358.1 LOAD: AVG 0.119615 MAX 0.16264 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.324 MB LDB: TIME 14358.1 LOAD: AVG 0.119615 MAX 0.16264 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.328 MB LDB: TIME 14358.1 LOAD: AVG 0.119615 MAX 0.16264 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.328 MB LDB: ============== END OF LOAD BALANCING =============== 14358.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14358.1 PRESSURE: 5481000 -170.564 134.454 156.031 134.454 45.3193 78.8291 156.03 78.8284 -269.326 GPRESSURE: 5481000 -125.876 96.9436 151.624 130.004 93.4674 47.5404 188.605 118.689 -264.257 PRESSAVG: 5481000 1.17255 -19.5736 -12.2012 -19.5736 -1.2023 1.14218 -12.2012 1.14216 23.6577 GPRESSAVG: 5481000 1.17218 -19.6663 -12.0381 -20.2538 -1.31236 1.55471 -12.1808 1.2815 23.7254 TIMING: 5481000 CPU: 14356.5, 0.00260418/step Wall: 14356.5, 0.00260418/step, 3.26896 hours remaining, 209.406250 MB of memory in use. ENERGY: 5481000 585.8814 1815.8784 1725.5556 109.7748 -211985.6381 17935.1977 0.0000 0.0000 34545.3611 -155267.9889 299.5953 -189813.3500 -155177.4504 299.6766 -131.5236 -98.8886 561899.4383 7.8760 7.8617 PRESSURE: 5482000 263.884 65.8984 -59.3106 65.8989 74.3894 -49.2281 -59.3117 -49.2256 102.713 GPRESSURE: 5482000 291.704 71.5221 -36.9158 126.114 110.796 -47.2245 -44.7778 -61.3922 135.959 PRESSAVG: 5482000 24.9755 -28.6854 25.4675 -28.6854 -21.7029 4.03232 25.4675 4.0323 3.36911 GPRESSAVG: 5482000 25.1511 -28.505 25.2256 -28.1612 -21.7109 3.06913 25.642 4.48866 3.13306 TIMING: 5482000 CPU: 14359.1, 0.00257279/step Wall: 14359.1, 0.00257279/step, 3.22885 hours remaining, 209.609375 MB of memory in use. ENERGY: 5482000 571.2241 1817.6129 1742.7316 104.7247 -212724.4751 18554.1020 0.0000 0.0000 34525.1085 -155408.9714 299.4196 -189934.0799 -155318.0932 299.1522 146.9955 179.4864 561283.7182 2.2139 2.1911 PRESSURE: 5483000 204.648 -26.4073 -119.977 -26.4072 82.5844 14.1349 -119.977 14.1345 106.927 GPRESSURE: 5483000 231.849 -18.7637 -169.978 -0.410913 159.577 15.0664 -89.344 26.4587 94.2331 PRESSAVG: 5483000 14.8438 10.0544 10.0248 10.0544 19.6687 20.5832 10.0248 20.5831 -39.4466 GPRESSAVG: 5483000 14.8745 10.3873 10.0345 9.61738 19.9778 20.9476 9.88433 20.3449 -39.8872 TIMING: 5483000 CPU: 14361.6, 0.00257275/step Wall: 14361.6, 0.00257275/step, 3.22809 hours remaining, 209.609375 MB of memory in use. ENERGY: 5483000 608.9305 1798.2568 1728.7472 98.9872 -212882.4152 18551.9335 0.0000 0.0000 34499.1982 -155596.3618 299.1949 -190095.5600 -155501.5012 298.4323 131.3863 161.8864 560158.1649 -1.6447 -1.6783 PRESSURE: 5484000 -188.018 -78.8797 -21.8912 -78.8785 -292.142 -58.4151 -21.8919 -58.4169 -20.4355 GPRESSURE: 5484000 -152.403 -54.0959 -53.2987 -103.45 -229.482 3.2561 -51.5683 -157.311 -17.2808 PRESSAVG: 5484000 30.213 43.9133 2.97774 43.9133 3.94493 7.59465 2.97771 7.59465 -36.7125 GPRESSAVG: 5484000 30.0478 43.8377 2.80293 44.098 3.79783 7.60152 3.06092 7.09218 -36.4332 TIMING: 5484000 CPU: 14364.2, 0.0025777/step Wall: 14364.2, 0.0025777/step, 3.23358 hours remaining, 209.812500 MB of memory in use. ENERGY: 5484000 604.1361 1745.5585 1709.7792 94.5271 -212238.2289 18069.1203 0.0000 0.0000 34456.4486 -155558.6591 298.8242 -190015.1077 -155458.2323 297.6681 -166.8653 -133.0554 561460.1964 -0.8515 -0.8625 LDB: ============= START OF LOAD BALANCING ============== 14368.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 14368.1 LDB: =============== DONE WITH MIGRATION ================ 14368.1 LDB: ============= START OF LOAD BALANCING ============== 14368.4 LDB: Largest compute 5795 load 0.020806 is 17.4% of average load 0.119642 LDB: Average compute 0.001339 is 1.1% of average load 0.119642 LDB: TIME 14368.4 LOAD: AVG 0.119642 MAX 0.163255 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.039 MB LDB: TIME 14368.4 LOAD: AVG 0.119642 MAX 0.163255 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.109 MB LDB: TIME 14368.4 LOAD: AVG 0.119642 MAX 0.163255 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.109 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14368.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14368.4 PRESSURE: 5485000 95.7801 -59.0874 -32.7027 -59.0869 -158.939 180.093 -32.7026 180.092 -86.2615 GPRESSURE: 5485000 131.534 61.2279 -79.9617 -169.859 -125.707 157.87 -12.6798 77.5179 -60.455 PRESSAVG: 5485000 11.7929 -13.156 -0.952785 -13.1561 7.34331 13.2729 -0.952833 13.2729 -10.7926 GPRESSAVG: 5485000 11.9032 -12.8552 -1.21588 -13.3647 7.31606 13.4938 -0.613474 13.4498 -10.9113 TIMING: 5485000 CPU: 14366.8, 0.00259333/step Wall: 14366.8, 0.00259333/step, 3.25247 hours remaining, 207.593750 MB of memory in use. ENERGY: 5485000 620.2777 1818.7584 1732.9526 112.3092 -212653.5074 18265.7128 0.0000 0.0000 34740.3666 -155363.1301 301.2865 -190103.4967 -155269.6660 299.2049 -49.8067 -18.2094 559928.6065 2.7812 2.7693 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5485000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5485000 WRITING COORDINATES TO RESTART FILE AT STEP 5485000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5485000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5486000 -166.598 -122.562 324.328 -122.563 -75.1424 20.0162 324.328 20.0169 -321.117 GPRESSURE: 5486000 -203.398 -106.833 298.319 -173.222 34.9618 -17.441 319.06 47.9807 -276.027 PRESSAVG: 5486000 19.4908 -25.2949 6.26277 -25.2949 -39.4817 -23.7624 6.26276 -23.7624 24.3683 GPRESSAVG: 5486000 19.669 -25.6347 6.87881 -25.1073 -39.4563 -24.1086 5.60805 -23.2383 24.4262 TIMING: 5486000 CPU: 14369.5, 0.00265735/step Wall: 14369.5, 0.00265735/step, 3.33202 hours remaining, 207.796875 MB of memory in use. ENERGY: 5486000 583.4970 1823.5681 1726.9435 113.5688 -211957.5713 18051.9982 0.0000 0.0000 34579.3141 -155078.6816 299.8897 -189657.9956 -154987.3411 299.3737 -187.6189 -148.1543 562502.9273 1.4591 1.5463 PRESSURE: 5487000 -17.4602 -38.2025 115.864 -38.2014 -215.61 182.786 115.863 182.786 37.3877 GPRESSURE: 5487000 27.711 -4.27324 138.795 -75.3761 -188.356 250.534 134.759 89.8486 56.8264 PRESSAVG: 5487000 -10.0424 -16.9059 -4.36558 -16.9058 8.46944 9.99368 -4.3656 9.99367 27.7573 GPRESSAVG: 5487000 -10.1487 -16.8714 -4.89115 -16.6371 8.48779 10.2199 -3.97835 9.66083 27.7776 TIMING: 5487000 CPU: 14372, 0.00256947/step Wall: 14372, 0.00256947/step, 3.22112 hours remaining, 207.796875 MB of memory in use. ENERGY: 5487000 621.6492 1813.2735 1756.9485 110.4186 -211932.7155 18035.1315 0.0000 0.0000 34635.6242 -154959.6700 300.3781 -189595.2942 -154865.9591 299.9517 -65.2276 -34.6061 562483.5178 8.7281 8.7056 PRESSURE: 5488000 -112.222 -28.8474 -132.551 -28.8484 -8.97298 139.371 -132.55 139.37 -41.7735 GPRESSURE: 5488000 -131.704 19.6221 -102.4 69.4526 40.2918 129.898 -167.506 161.485 36.6322 PRESSAVG: 5488000 1.98183 16.5867 1.28178 16.5867 8.4563 7.07109 1.28178 7.0711 -20.9478 GPRESSAVG: 5488000 1.85605 16.4603 0.888097 16.6382 8.57335 6.9959 1.22372 6.61293 -20.8224 TIMING: 5488000 CPU: 14374.6, 0.00257453/step Wall: 14374.6, 0.00257453/step, 3.22674 hours remaining, 207.796875 MB of memory in use. ENERGY: 5488000 590.8129 1816.7579 1673.1525 104.9672 -212154.4084 18293.5531 0.0000 0.0000 34599.6562 -155075.5084 300.0662 -189675.1646 -154984.3481 300.8900 -54.3229 -18.2599 562639.6210 -3.5032 -3.4643 LDB: ============= START OF LOAD BALANCING ============== 14378.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 14378.5 LDB: =============== DONE WITH MIGRATION ================ 14378.5 LDB: ============= START OF LOAD BALANCING ============== 14378.8 LDB: Largest compute 5795 load 0.020127 is 16.8% of average load 0.119562 LDB: Average compute 0.001334 is 1.1% of average load 0.119562 LDB: TIME 14378.8 LOAD: AVG 0.119562 MAX 0.164853 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.57 MB LDB: TIME 14378.8 LOAD: AVG 0.119562 MAX 0.164853 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.773 MB LDB: TIME 14378.8 LOAD: AVG 0.119562 MAX 0.164853 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.773 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14378.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14378.8 PRESSURE: 5489000 -195.665 -10.9818 25.9379 -10.9836 69.7946 164.651 25.9383 164.652 -47.1869 GPRESSURE: 5489000 -149.309 26.938 38.4113 10.4902 94.7086 156.75 -38.1555 123.231 -30.1472 PRESSAVG: 5489000 -25.2305 25.2167 -10.7977 25.2167 21.7605 17.2747 -10.7977 17.2747 4.76459 GPRESSAVG: 5489000 -25.4034 25.4744 -10.1461 24.7966 21.851 16.987 -11.0527 17.6847 4.74732 TIMING: 5489000 CPU: 14377.2, 0.00258703/step Wall: 14377.2, 0.00258703/step, 3.2417 hours remaining, 208.835938 MB of memory in use. ENERGY: 5489000 606.8947 1754.8890 1709.0817 94.8147 -212135.3533 17993.6597 0.0000 0.0000 34726.6670 -155249.3466 301.1677 -189976.0136 -155158.6115 300.0177 -57.6858 -28.2493 560366.6149 0.4315 0.3983 PRESSURE: 5490000 -148.055 83.5288 -110.649 83.5283 17.1737 17.7681 -110.65 17.77 -170.499 GPRESSURE: 5490000 -81.3664 22.3271 -39.2619 152.883 35.0698 25.5212 -21.6249 40.0873 -146.091 PRESSAVG: 5490000 -42.7667 -9.11344 -9.62587 -9.1134 46.4225 -2.77179 -9.62585 -2.77177 -5.29557 GPRESSAVG: 5490000 -42.7497 -9.40148 -9.87815 -8.96887 46.3391 -2.79577 -9.50024 -3.02112 -5.16802 TIMING: 5490000 CPU: 14379.8, 0.00256778/step Wall: 14379.8, 0.00256778/step, 3.21685 hours remaining, 209.039062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5490000 601.2960 1790.8614 1737.3564 101.2967 -212575.9253 18292.8981 0.0000 0.0000 34515.2080 -155537.0086 299.3338 -190052.2167 -155441.2097 298.6883 -100.4601 -64.1292 562468.1472 -0.5466 -0.5262 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5490000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5490000 WRITING COORDINATES TO RESTART FILE AT STEP 5490000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5490000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5491000 -175.619 -69.9806 59.1502 -69.9814 -150.074 -105.661 59.1507 -105.661 -95.5017 GPRESSURE: 5491000 -201.608 -107.424 106.36 -84.3823 -58.3745 -100.013 20.8235 -20.7701 -76.2915 PRESSAVG: 5491000 -26.1964 6.19153 25.7681 6.19156 -13.8036 -24.8022 25.7681 -24.8021 45.9151 GPRESSAVG: 5491000 -25.9496 6.67215 25.9176 5.68504 -13.9024 -24.6776 25.962 -24.2907 45.9505 TIMING: 5491000 CPU: 14383.7, 0.00392497/step Wall: 14383.7, 0.00392497/step, 4.91603 hours remaining, 209.589844 MB of memory in use. ENERGY: 5491000 602.2564 1784.1925 1710.4421 104.7915 -212186.9683 18103.2856 0.0000 0.0000 34554.7903 -155327.2099 299.6771 -189882.0003 -155234.1725 298.8946 -140.3981 -112.0912 563585.9010 1.9717 2.0329 PRESSURE: 5492000 2.56699 -105.282 96.8528 -105.284 102.148 60.3302 96.8526 60.3285 -21.1026 GPRESSURE: 5492000 -21.991 -48.3996 228.735 -167.519 145.806 119.722 -38.4293 77.2153 44.9513 PRESSAVG: 5492000 0.708553 -16.6563 8.80416 -16.6563 13.5618 -21.2499 8.80416 -21.2499 -11.8326 GPRESSAVG: 5492000 0.527746 -16.5646 9.00458 -16.213 13.6179 -21.1529 8.42252 -21.5103 -11.8583 TIMING: 5492000 CPU: 14386.3, 0.00257872/step Wall: 14386.3, 0.00257872/step, 3.22913 hours remaining, 209.589844 MB of memory in use. ENERGY: 5492000 615.2671 1905.2989 1752.5883 113.4101 -212394.3182 18234.4583 0.0000 0.0000 34503.6421 -155269.6535 299.2335 -189773.2955 -155185.5495 299.2614 27.8710 56.2556 561317.8369 0.8126 0.7624 LDB: ============= START OF LOAD BALANCING ============== 14390.2 LDB: ============== END OF LOAD BALANCING =============== 14390.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14390.2 LDB: ============= START OF LOAD BALANCING ============== 14390.4 LDB: Largest compute 5795 load 0.022064 is 18.4% of average load 0.119589 LDB: Average compute 0.001336 is 1.1% of average load 0.119589 LDB: TIME 14390.5 LOAD: AVG 0.119589 MAX 0.167906 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.902 MB LDB: TIME 14390.5 LOAD: AVG 0.119589 MAX 0.167906 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.902 MB LDB: TIME 14390.5 LOAD: AVG 0.119589 MAX 0.167906 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.902 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14390.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14390.5 PRESSURE: 5493000 -116.374 -61.1847 -84.5236 -61.1847 44.4115 -130.865 -84.5222 -130.865 -3.09328 GPRESSURE: 5493000 -54.7713 -103.495 -107.754 -24.3755 64.1231 -169.271 -64.0027 -63.9337 23.4854 PRESSAVG: 5493000 10.6563 -6.59457 -9.62161 -6.59457 -28.8346 -5.47024 -9.62162 -5.47022 43.094 GPRESSAVG: 5493000 10.9448 -6.96692 -10.0682 -6.54083 -29.0437 -5.61286 -9.42847 -5.46362 42.9402 TIMING: 5493000 CPU: 14388.9, 0.00259008/step Wall: 14388.9, 0.00259008/step, 3.24263 hours remaining, 207.761719 MB of memory in use. ENERGY: 5493000 596.2840 1856.1655 1710.9229 101.5501 -212046.9176 18194.2472 0.0000 0.0000 34480.5506 -155107.1973 299.0332 -189587.7480 -155020.0356 300.5127 -25.0185 10.9457 563448.8198 8.3052 8.2804 PRESSURE: 5494000 -304.447 156.043 24.7887 156.043 -250.988 -48.1747 24.7876 -48.1725 -109.329 GPRESSURE: 5494000 -213.538 172.884 -49.9934 191.727 -264.153 -176.627 134.066 -10.1101 -76.8056 PRESSAVG: 5494000 13.7899 -9.53455 -25.0421 -9.53457 -10.3904 -41.2918 -25.0421 -41.2918 5.29471 GPRESSAVG: 5494000 13.6361 -9.3338 -25.3233 -9.61581 -10.5171 -41.2716 -25.0201 -41.4439 5.4872 TIMING: 5494000 CPU: 14391.4, 0.00257644/step Wall: 14391.4, 0.00257644/step, 3.22484 hours remaining, 208.167969 MB of memory in use. ENERGY: 5494000 664.8218 1799.4474 1684.0417 110.3934 -211744.7548 17952.4776 0.0000 0.0000 34467.2471 -155066.3256 298.9178 -189533.5728 -154980.5231 299.6670 -221.5879 -184.8322 563246.8654 2.8981 2.8687 PRESSURE: 5495000 -307.659 58.0634 204.445 58.0629 -276.486 52.9178 204.446 52.9174 -295.253 GPRESSURE: 5495000 -276.574 77.5447 147.52 67.8995 -273.433 103.848 170.398 -64.5631 -231.137 PRESSAVG: 5495000 -11.2582 16.3848 22.5363 16.3847 -4.87628 18.0904 22.5363 18.0904 10.1406 GPRESSAVG: 5495000 -11.1907 16.363 22.7153 16.473 -4.6177 18.4017 22.4382 18.2449 10.0894 TIMING: 5495000 CPU: 14394, 0.002578/step Wall: 14394, 0.002578/step, 3.22607 hours remaining, 208.167969 MB of memory in use. ENERGY: 5495000 625.9808 1808.1757 1707.2386 108.5923 -211755.7456 17745.7426 0.0000 0.0000 34524.3839 -155235.6318 299.4134 -189760.0157 -155139.3097 299.5768 -293.1325 -260.3813 563663.3746 -1.9979 -1.9063 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5495000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5495000 WRITING COORDINATES TO RESTART FILE AT STEP 5495000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5495000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5496000 -171.187 -106.942 -63.9354 -106.943 71.0544 45.3783 -63.9354 45.3785 -72.1049 GPRESSURE: 5496000 -70.2883 -180.403 -9.5312 -69.084 70.4915 21.0574 -55.0643 53.3784 -81.6208 PRESSAVG: 5496000 -36.6067 -22.1829 12.8946 -22.1829 0.811806 5.58085 12.8946 5.58088 42.1963 GPRESSAVG: 5496000 -36.782 -22.1682 13.0882 -21.8822 1.09595 5.29991 12.6137 5.73279 42.2273 TIMING: 5496000 CPU: 14396.6, 0.00261337/step Wall: 14396.6, 0.00261337/step, 3.26962 hours remaining, 208.292969 MB of memory in use. ENERGY: 5496000 628.5611 1766.2014 1724.6006 104.2200 -212633.6547 18417.7094 0.0000 0.0000 34395.1812 -155597.1810 298.2928 -189992.3623 -155512.9904 299.0714 -57.4126 -27.1392 561946.7825 2.1338 2.1804 LDB: ============= START OF LOAD BALANCING ============== 14400.5 LDB: ============== END OF LOAD BALANCING =============== 14400.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14400.5 LDB: ============= START OF LOAD BALANCING ============== 14400.8 LDB: Largest compute 5795 load 0.020765 is 17.4% of average load 0.119582 LDB: Average compute 0.001338 is 1.1% of average load 0.119582 LDB: TIME 14400.8 LOAD: AVG 0.119582 MAX 0.163052 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.875 MB LDB: TIME 14400.8 LOAD: AVG 0.119582 MAX 0.163052 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.875 MB LDB: TIME 14400.8 LOAD: AVG 0.119582 MAX 0.163052 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.875 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14400.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14400.8 PRESSURE: 5497000 -232.342 44.9391 -10.5215 44.9393 -186.17 -92.4381 -10.522 -92.4389 63.9812 GPRESSURE: 5497000 -216.663 33.7826 -3.20393 8.90153 -144.3 -155.331 -9.33305 -24.9913 106.147 PRESSAVG: 5497000 25.3701 4.15603 -3.43967 4.15598 -36.6997 -19.0517 -3.43966 -19.0517 -7.0744 GPRESSAVG: 5497000 25.5375 3.96282 -3.37408 3.94786 -36.8809 -19.111 -3.16191 -19.2373 -7.01406 TIMING: 5497000 CPU: 14399.2, 0.00258224/step Wall: 14399.2, 0.00258224/step, 3.22995 hours remaining, 207.011719 MB of memory in use. ENERGY: 5497000 555.3369 1824.5107 1721.7420 91.0352 -212191.6796 18141.5514 0.0000 0.0000 34328.7469 -155528.7566 297.7167 -189857.5034 -155433.5949 298.6109 -118.1770 -84.9384 564172.0332 -6.1346 -6.1192 PRESSURE: 5498000 -216.782 -36.1851 -16.6865 -36.184 -92.6936 -134.123 -16.6867 -134.122 46.7832 GPRESSURE: 5498000 -129.491 41.0581 -34.7282 20.184 -93.1189 -166.357 49.1439 -59.3037 53.9696 PRESSAVG: 5498000 -3.17572 1.8974 -2.6869 1.89741 17.0463 5.20643 -2.6869 5.20647 -13.1875 GPRESSAVG: 5498000 -2.89421 1.59153 -3.5215 1.76538 16.9967 5.04252 -2.29191 5.11331 -13.0953 TIMING: 5498000 CPU: 14401.8, 0.00256481/step Wall: 14401.8, 0.00256481/step, 3.20744 hours remaining, 207.214844 MB of memory in use. ENERGY: 5498000 590.0515 1756.1027 1752.1986 110.9254 -212559.9130 18073.0493 0.0000 0.0000 34417.3064 -155860.2791 298.4847 -190277.5855 -155773.8713 298.1333 -87.5641 -56.2133 561614.0171 0.2277 0.3357 PRESSURE: 5499000 -201.468 -205.829 -48.7874 -205.828 23.6863 -105.136 -48.7864 -105.136 -70.6396 GPRESSURE: 5499000 -182.008 -241.404 -140.775 -195.553 9.79113 -159.517 -25.8145 -87.5182 14.1774 PRESSAVG: 5499000 5.8417 -20.3305 10.3989 -20.3304 -28.856 -13.8254 10.3989 -13.8255 23.0265 GPRESSAVG: 5499000 5.32246 -20.1393 10.7522 -20.1306 -28.6462 -13.9282 10.033 -13.4821 23.2808 TIMING: 5499000 CPU: 14404.3, 0.00257662/step Wall: 14404.3, 0.00257662/step, 3.22149 hours remaining, 207.214844 MB of memory in use. ENERGY: 5499000 629.1687 1835.4077 1699.2436 101.0413 -212446.5463 18171.9314 0.0000 0.0000 34371.3850 -155638.3685 298.0865 -190009.7536 -155548.7406 298.3193 -82.8072 -52.6797 562160.1592 0.0041 -0.0143 PRESSURE: 5500000 -96.1174 -45.3913 120.703 -45.3913 69.951 -60.0448 120.703 -60.0445 -199.881 GPRESSURE: 5500000 -54.1708 -59.3741 150.606 -87.8952 59.5237 -1.49482 124.996 -85.4486 -147.714 PRESSAVG: 5500000 -42.9533 17.3178 -3.54368 17.3177 0.871509 -2.21859 -3.54373 -2.21864 53.5071 GPRESSAVG: 5500000 -42.6119 17.6086 -3.19159 17.3282 0.542949 -1.67081 -3.37753 -2.36452 53.3688 TIMING: 5500000 CPU: 14406.9, 0.00256105/step Wall: 14406.9, 0.00256105/step, 3.20131 hours remaining, 207.214844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5500000 605.9080 1812.4792 1730.9413 95.6038 -212243.9523 18202.4091 0.0000 0.0000 34368.6458 -155427.9652 298.0627 -189796.6110 -155329.6019 299.8103 -75.3491 -47.4538 563493.6161 3.8084 3.7666 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5500000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5500000 WRITING COORDINATES TO RESTART FILE AT STEP 5500000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5500000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 14410.9 LDB: ============== END OF LOAD BALANCING =============== 14410.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14410.9 LDB: ============= START OF LOAD BALANCING ============== 14411.2 LDB: Largest compute 5795 load 0.019246 is 16.1% of average load 0.119530 LDB: Average compute 0.001336 is 1.1% of average load 0.119530 LDB: TIME 14411.2 LOAD: AVG 0.11953 MAX 0.164334 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.293 MB LDB: TIME 14411.2 LOAD: AVG 0.11953 MAX 0.164334 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.293 MB LDB: TIME 14411.2 LOAD: AVG 0.11953 MAX 0.164334 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.293 MB LDB: ============== END OF LOAD BALANCING =============== 14411.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14411.2 PRESSURE: 5501000 131.471 35.2815 103.714 35.2826 149.176 -105.921 103.715 -105.921 337.226 GPRESSURE: 5501000 194.441 -10.9383 85.7368 58.8221 134.967 -142.299 82.2379 -33.0945 396.521 PRESSAVG: 5501000 -1.48227 42.9021 9.74424 42.9021 -15.3224 -10.8217 9.74428 -10.8217 2.0234 GPRESSAVG: 5501000 -1.24537 42.9238 9.1168 43.1465 -15.3339 -11.3576 9.57312 -10.8281 1.50481 TIMING: 5501000 CPU: 14409.6, 0.00266051/step Wall: 14409.6, 0.0026605/step, 3.32489 hours remaining, 208.714844 MB of memory in use. ENERGY: 5501000 593.8633 1806.3351 1727.8165 106.5249 -212725.6870 18531.2326 0.0000 0.0000 34649.5597 -155310.3549 300.4990 -189959.9146 -155215.9478 298.8919 205.9577 241.9762 562763.9077 -4.9271 -5.0248 PRESSURE: 5502000 111.866 -39.4134 -170.78 -39.4126 14.7186 -90.5293 -170.779 -90.5291 -93.7553 GPRESSURE: 5502000 162.154 -70.3619 -173.56 -17.7819 46.4801 -24.7829 -148.136 -113.109 -75.257 PRESSAVG: 5502000 10.0559 4.90584 -13.8141 4.90585 19.9853 -13.4403 -13.8141 -13.4403 -29.3383 GPRESSAVG: 5502000 9.68226 5.21874 -13.7629 4.40772 20.2787 -12.9815 -13.5949 -13.4691 -29.3037 TIMING: 5502000 CPU: 14412.1, 0.00257385/step Wall: 14412.1, 0.00257385/step, 3.21588 hours remaining, 208.804688 MB of memory in use. ENERGY: 5502000 625.6893 1757.0375 1713.8826 100.9988 -212145.6540 18069.2882 0.0000 0.0000 34472.3635 -155406.3942 298.9622 -189878.7576 -155317.8127 298.8847 10.9432 44.4590 561454.4561 0.2343 0.2191 PRESSURE: 5503000 40.39 -60.3421 40.4964 -60.3404 7.12721 -49.6831 40.4963 -49.6836 42.3862 GPRESSURE: 5503000 101.932 -134.301 30.2945 34.0936 -3.57665 -29.7745 107.059 -2.14024 95.3752 PRESSAVG: 5503000 -9.91536 -7.99559 -2.11614 -7.99557 10.6477 -0.891317 -2.11616 -0.891285 18.0687 GPRESSAVG: 5503000 -9.64092 -8.14393 -2.08142 -7.52903 10.3263 -0.928194 -2.16588 -0.756053 18.1074 TIMING: 5503000 CPU: 14414.7, 0.00257636/step Wall: 14414.7, 0.00257636/step, 3.2183 hours remaining, 208.804688 MB of memory in use. ENERGY: 5503000 652.4362 1727.6538 1708.6170 103.5685 -212592.2389 18605.3381 0.0000 0.0000 34263.5715 -155531.0537 297.1515 -189794.6251 -155440.2854 298.9903 29.9678 64.5768 562753.0061 6.2670 6.2643 PRESSURE: 5504000 -150.145 92.6265 138.286 92.6266 301.061 1.67537 138.287 1.67404 77.7568 GPRESSURE: 5504000 -118.764 70.7023 85.8915 53.4724 333.414 44.0423 164.24 -16.6402 103.549 PRESSAVG: 5504000 -2.62664 -32.2035 -1.85696 -32.2035 -7.74954 24.2876 -1.85698 24.2876 3.05817 GPRESSAVG: 5504000 -2.64055 -32.2982 -1.72182 -32.2163 -7.61242 24.5696 -1.77187 24.1087 2.72 TIMING: 5504000 CPU: 14417.3, 0.00257936/step Wall: 14417.3, 0.00257936/step, 3.22134 hours remaining, 208.804688 MB of memory in use. ENERGY: 5504000 602.9308 1775.5378 1707.8885 97.3015 -212744.7962 18515.7915 0.0000 0.0000 34447.4954 -155597.8506 298.7465 -190045.3461 -155507.0391 298.6978 76.2243 106.0665 561429.8122 -2.4393 -2.5110 LDB: ============= START OF LOAD BALANCING ============== 14421.2 LDB: ============== END OF LOAD BALANCING =============== 14421.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14421.2 LDB: ============= START OF LOAD BALANCING ============== 14421.5 LDB: Largest compute 5795 load 0.019777 is 16.5% of average load 0.119604 LDB: Average compute 0.001341 is 1.1% of average load 0.119604 LDB: TIME 14421.5 LOAD: AVG 0.119604 MAX 0.162448 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.707 MB LDB: TIME 14421.5 LOAD: AVG 0.119604 MAX 0.162448 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.805 MB LDB: TIME 14421.5 LOAD: AVG 0.119604 MAX 0.162448 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.805 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14421.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14421.5 PRESSURE: 5505000 -137.85 93.4261 89.5638 93.4252 -166.785 -114.95 89.5639 -114.949 135.5 GPRESSURE: 5505000 -113.178 95.0946 73.918 66.0073 -105.536 -121.136 60.3184 -123.506 154.781 PRESSAVG: 5505000 -12.5375 -13.8016 42.7236 -13.8016 0.520963 26.2956 42.7236 26.2956 3.34775 GPRESSAVG: 5505000 -12.8586 -13.5774 42.3944 -14.19 0.499223 26.254 42.6065 26.4588 3.81052 TIMING: 5505000 CPU: 14419.9, 0.00259152/step Wall: 14419.9, 0.00259152/step, 3.2358 hours remaining, 209.152344 MB of memory in use. ENERGY: 5505000 585.0414 1769.9213 1730.0885 102.0225 -212605.9498 18299.4908 0.0000 0.0000 34852.6396 -155266.7457 302.2602 -190119.3853 -155165.7432 299.1760 -56.3783 -21.3110 561694.7313 -2.8896 -2.8496 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5505000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5505000 WRITING COORDINATES TO RESTART FILE AT STEP 5505000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5505000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5506000 -218.655 200.936 244.156 200.936 138.139 98.4735 244.156 98.4758 45.3464 GPRESSURE: 5506000 -211.13 162.442 214.732 218.719 189.458 8.59262 270.839 101.768 79.5693 PRESSAVG: 5506000 19.2318 17.9545 -0.0370523 17.9546 -3.09364 -0.13729 -0.037082 -0.137232 -10.8288 GPRESSAVG: 5506000 19.2869 18.0879 -0.0628202 18.2214 -3.03246 -0.22392 0.570949 -0.178221 -11.0389 TIMING: 5506000 CPU: 14422.5, 0.00258957/step Wall: 14422.5, 0.00258957/step, 3.23265 hours remaining, 209.453125 MB of memory in use. ENERGY: 5506000 599.9872 1772.2728 1706.7017 102.1983 -212741.6024 18337.1275 0.0000 0.0000 34437.2837 -155786.0310 298.6580 -190223.3147 -155697.4958 298.4959 -11.7233 19.2990 561916.5111 1.7698 1.7385 PRESSURE: 5507000 47.5275 -48.831 -41.7997 -48.832 -149.287 88.9466 -41.8002 88.9457 -59.8381 GPRESSURE: 5507000 41.9236 -7.28541 24.5585 -56.9551 -122.338 96.0747 -36.2401 189.94 21.8249 PRESSAVG: 5507000 21.5518 9.28265 -21.1935 9.28263 -27.8724 13.9579 -21.1935 13.9578 7.11843 GPRESSAVG: 5507000 21.768 8.78976 -21.0729 9.40777 -27.9282 14.0752 -21.4101 13.9356 7.36761 TIMING: 5507000 CPU: 14425, 0.00256553/step Wall: 14425, 0.00256553/step, 3.20192 hours remaining, 209.453125 MB of memory in use. ENERGY: 5507000 626.1999 1746.1919 1725.9828 110.5640 -212301.8170 18273.5047 0.0000 0.0000 34387.3638 -155432.0098 298.2251 -189819.3737 -155341.0074 299.2049 -53.8658 -19.5297 560797.1785 0.2659 0.4025 PRESSURE: 5508000 -30.1139 -31.3758 148.021 -31.3754 -165.248 -206.016 148.021 -206.016 23.8444 GPRESSURE: 5508000 -19.313 -96.0428 126.537 -9.71926 -100.213 -222.533 102.578 -232.104 43.9589 PRESSAVG: 5508000 0.928099 -17.8135 9.06618 -17.8135 6.16377 14.1618 9.0662 14.1618 -6.65316 GPRESSAVG: 5508000 0.94772 -17.3689 9.63806 -18.0462 6.21449 14.3625 8.27217 13.984 -6.72147 TIMING: 5508000 CPU: 14427.6, 0.00256457/step Wall: 14427.6, 0.00256457/step, 3.20001 hours remaining, 209.453125 MB of memory in use. ENERGY: 5508000 573.7299 1804.6816 1722.5488 102.1882 -212383.2978 18210.0925 0.0000 0.0000 34448.2860 -155521.7709 298.7534 -189970.0569 -155429.0319 298.7392 -57.1726 -25.1891 562072.3019 0.1462 0.1469 LDB: ============= START OF LOAD BALANCING ============== 14431.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 14431.5 LDB: =============== DONE WITH MIGRATION ================ 14431.5 LDB: ============= START OF LOAD BALANCING ============== 14431.8 LDB: Largest compute 5795 load 0.020385 is 17.0% of average load 0.119562 LDB: Average compute 0.001340 is 1.1% of average load 0.119562 LDB: TIME 14431.8 LOAD: AVG 0.119562 MAX 0.161501 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.516 MB LDB: TIME 14431.8 LOAD: AVG 0.119562 MAX 0.161501 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.52 MB LDB: TIME 14431.8 LOAD: AVG 0.119562 MAX 0.161501 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.52 MB LDB: ============== END OF LOAD BALANCING =============== 14431.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14431.8 PRESSURE: 5509000 109.883 32.1696 82.8965 32.1692 19.8226 -82.2558 82.8979 -82.2566 108.091 GPRESSURE: 5509000 206.18 48.0844 -6.73244 96.5791 -17.5332 -193.872 90.6518 -50.9881 154.094 PRESSAVG: 5509000 -5.04653 -18.1074 5.24808 -18.1074 -10.1957 -20.1671 5.24807 -20.1671 14.7981 GPRESSAVG: 5509000 -4.81424 -18.6069 4.98871 -18.3225 -10.2897 -20.8967 6.06455 -19.5832 14.5964 TIMING: 5509000 CPU: 14430.2, 0.0025794/step Wall: 14430.2, 0.0025794/step, 3.21781 hours remaining, 208.820312 MB of memory in use. ENERGY: 5509000 615.2541 1834.3864 1708.6032 95.2245 -212941.1644 18475.1746 0.0000 0.0000 34286.3165 -155926.2051 297.3487 -190212.5216 -155838.1176 298.7495 79.2657 114.2470 560749.3386 -0.1481 -0.1692 PRESSURE: 5510000 6.0501 -35.9617 41.1278 -35.9611 -69.0182 -71.2801 41.1289 -71.2802 -152.099 GPRESSURE: 5510000 -1.88218 11.0671 85.7925 -37.8553 -50.1379 -79.314 -17.8444 -108.259 -62.5447 PRESSAVG: 5510000 23.7178 10.9327 -17.2317 10.9327 -22.649 -19.0019 -17.2317 -19.0019 -10.1757 GPRESSAVG: 5510000 23.559 11.4138 -17.4958 10.776 -22.4946 -18.5889 -17.541 -19.0307 -9.95575 TIMING: 5510000 CPU: 14432.8, 0.00256873/step Wall: 14432.8, 0.00256873/step, 3.20377 hours remaining, 209.289062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5510000 594.8919 1749.8942 1699.1097 95.0113 -212813.0916 18190.4995 0.0000 0.0000 34574.6868 -155908.9981 299.8496 -190483.6849 -155814.9965 297.2123 -71.6892 -38.1883 559422.0058 -3.0357 -2.9638 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5510000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5510000 WRITING COORDINATES TO RESTART FILE AT STEP 5510000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5510000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5511000 151.01 -91.9863 -144.777 -91.9861 -61.1724 -10.38 -144.777 -10.3797 -149.094 GPRESSURE: 5511000 230.109 -72.0896 -149.228 -135.716 -92.4796 -46.1324 -114.334 -24.8641 -92.4731 PRESSAVG: 5511000 30.9007 9.91475 -19.2605 9.91473 -13.3046 -3.25637 -19.2605 -3.25637 1.26964 GPRESSAVG: 5511000 30.8159 10.004 -18.6621 10.1126 -13.4829 -2.80283 -19.4382 -3.52072 1.39451 TIMING: 5511000 CPU: 14435.3, 0.00258979/step Wall: 14435.3, 0.00258979/step, 3.22932 hours remaining, 209.492188 MB of memory in use. ENERGY: 5511000 616.8699 1788.0755 1705.1313 100.6043 -213233.8213 18589.5160 0.0000 0.0000 34393.1513 -156040.4730 298.2752 -190433.6243 -155946.7519 297.6263 -19.7519 15.0520 561581.3659 6.2886 6.2425 PRESSURE: 5512000 123.697 17.5271 -166.741 17.5267 -245.971 -79.686 -166.74 -79.6868 435.503 GPRESSURE: 5512000 158.685 42.0492 -188.719 41.9397 -205.535 -105.284 -174.016 -96.5852 460.64 PRESSAVG: 5512000 13.5088 1.47008 -20.3449 1.47006 -16.1563 -32.1996 -20.3449 -32.1995 -2.2008 GPRESSAVG: 5512000 13.4925 1.26731 -20.3704 1.57691 -16.1618 -32.0969 -20.5919 -32.3394 -2.26067 TIMING: 5512000 CPU: 14437.9, 0.00257821/step Wall: 14437.9, 0.00257821/step, 3.21417 hours remaining, 209.492188 MB of memory in use. ENERGY: 5512000 618.8909 1793.9087 1720.2258 97.0578 -212858.5339 18341.9228 0.0000 0.0000 34479.4360 -155807.0919 299.0235 -190286.5279 -155709.0784 297.9968 104.4097 137.9297 560489.5310 -1.6161 -1.6433 LDB: ============= START OF LOAD BALANCING ============== 14441.8 LDB: ============== END OF LOAD BALANCING =============== 14441.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14441.9 LDB: ============= START OF LOAD BALANCING ============== 14442.1 LDB: Largest compute 5826 load 0.019561 is 16.4% of average load 0.119605 LDB: Average compute 0.001334 is 1.1% of average load 0.119605 LDB: TIME 14442.1 LOAD: AVG 0.119605 MAX 0.162732 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.324 MB LDB: TIME 14442.1 LOAD: AVG 0.119605 MAX 0.162732 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.527 MB LDB: TIME 14442.1 LOAD: AVG 0.119605 MAX 0.162732 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.527 MB LDB: ============== END OF LOAD BALANCING =============== 14442.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14442.1 PRESSURE: 5513000 -19.9947 -130.566 74.5334 -130.567 -63.5622 -3.90995 74.534 -3.90951 -75.4633 GPRESSURE: 5513000 31.6452 -86.1478 29.9787 -156.803 8.5875 6.77522 85.5742 2.56682 -97.3636 PRESSAVG: 5513000 3.03189 21.0569 2.96829 21.0569 1.60936 19.4077 2.96827 19.4076 -14.3863 GPRESSAVG: 5513000 2.8535 21.0428 2.72598 21.1346 1.56208 19.1234 3.28445 19.6273 -14.2908 TIMING: 5513000 CPU: 14440.5, 0.00257579/step Wall: 14440.5, 0.00257579/step, 3.21043 hours remaining, 208.324219 MB of memory in use. ENERGY: 5513000 577.5652 1788.3157 1691.3748 116.5830 -212867.6795 18424.9424 0.0000 0.0000 34264.8771 -156004.0214 297.1628 -190268.8985 -155914.1121 297.6420 -53.0067 -19.0436 561760.9257 -3.2483 -3.2917 PRESSURE: 5514000 -231.954 -93.3494 181.94 -93.35 35.9437 28.5345 181.94 28.534 -213.82 GPRESSURE: 5514000 -259.433 -146.882 222.723 -2.89361 82.7851 27.9049 34.2653 48.7295 -142.43 PRESSAVG: 5514000 6.38472 13.7868 -23.5796 13.7868 6.5437 12.2351 -23.5797 12.2351 -11.12 GPRESSAVG: 5514000 6.15004 13.7706 -23.6876 13.5631 6.76191 12.1038 -23.2622 12.0776 -11.2188 TIMING: 5514000 CPU: 14443.1, 0.00257015/step Wall: 14443.1, 0.00257015/step, 3.2027 hours remaining, 208.324219 MB of memory in use. ENERGY: 5514000 604.8895 1772.2033 1705.6850 118.7830 -212584.7226 18315.1940 0.0000 0.0000 34380.2299 -155687.7380 298.1632 -190067.9679 -155600.9615 297.2985 -136.6103 -106.3593 561891.3454 0.6028 0.5644 PRESSURE: 5515000 -346.814 -109.393 84.6532 -109.393 -431.918 25.0864 84.653 25.0858 -508.537 GPRESSURE: 5515000 -401.516 -124.697 111.052 -58.9698 -334.1 13.48 98.3538 -45.3463 -441.506 PRESSAVG: 5515000 0.320021 -41.1359 -17.8063 -41.136 1.8481 -12.8303 -17.8063 -12.8303 9.22201 GPRESSAVG: 5515000 0.567523 -40.7693 -17.783 -41.2578 1.67357 -12.5658 -17.9299 -12.9762 9.39703 TIMING: 5515000 CPU: 14445.6, 0.00256419/step Wall: 14445.6, 0.00256419/step, 3.19455 hours remaining, 208.601562 MB of memory in use. ENERGY: 5515000 604.3138 1792.5368 1710.8909 109.9264 -211835.9722 17706.9357 0.0000 0.0000 34550.4216 -155360.9472 299.6392 -189911.3688 -155267.9943 299.1469 -429.0894 -392.3742 563828.2232 3.7967 3.8794 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5515000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5515000 WRITING COORDINATES TO RESTART FILE AT STEP 5515000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5515000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5516000 258.517 74.6083 81.3754 74.6089 203.04 34.1024 81.3748 34.1009 8.4383 GPRESSURE: 5516000 228.916 18.3418 24.5878 78.0263 266.611 39.3721 34.8464 23.9954 69.4765 PRESSAVG: 5516000 -0.724905 -5.73984 -4.96108 -5.7398 -4.55214 8.73469 -4.96106 8.73471 22.2833 GPRESSAVG: 5516000 -0.345383 -5.95896 -4.71605 -5.611 -4.79369 8.74138 -5.02386 9.30299 22.2193 TIMING: 5516000 CPU: 14448.5, 0.00283752/step Wall: 14448.5, 0.00283752/step, 3.53429 hours remaining, 208.726562 MB of memory in use. ENERGY: 5516000 590.1890 1819.9175 1710.5173 102.6735 -212525.2643 18546.5978 0.0000 0.0000 34463.5226 -155291.8465 298.8855 -189755.3692 -155202.0810 299.6651 156.6652 188.3345 562030.1219 5.6688 5.6934 LDB: ============= START OF LOAD BALANCING ============== 14452.4 LDB: ============== END OF LOAD BALANCING =============== 14452.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14452.4 LDB: ============= START OF LOAD BALANCING ============== 14452.7 LDB: Largest compute 5795 load 0.019566 is 16.4% of average load 0.119566 LDB: Average compute 0.001336 is 1.1% of average load 0.119566 LDB: TIME 14452.7 LOAD: AVG 0.119566 MAX 0.163168 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.066 MB LDB: TIME 14452.7 LOAD: AVG 0.119566 MAX 0.163168 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.066 MB LDB: TIME 14452.7 LOAD: AVG 0.119566 MAX 0.163168 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.066 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14452.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14452.7 PRESSURE: 5517000 95.525 -20.1682 35.3136 -20.1673 254.374 -12.0353 35.3135 -12.0365 -25.7568 GPRESSURE: 5517000 84.2068 37.2906 -11.46 1.55039 349.018 -6.67408 61.7525 62.8819 -9.46549 PRESSAVG: 5517000 47.0198 -32.8817 5.47706 -32.8818 -4.04746 26.352 5.47706 26.352 -16.6151 GPRESSAVG: 5517000 46.7622 -32.3408 5.05439 -33.3034 -3.70271 25.9459 5.89367 26.5836 -16.542 TIMING: 5517000 CPU: 14451.1, 0.00258772/step Wall: 14451.1, 0.00258772/step, 3.22242 hours remaining, 208.343750 MB of memory in use. ENERGY: 5517000 600.2658 1845.6377 1710.2632 109.3078 -212616.5433 18458.7490 0.0000 0.0000 34711.5052 -155180.8146 301.0362 -189892.3198 -155087.3038 299.6234 108.0473 141.2533 562047.7470 8.7858 8.8392 PRESSURE: 5518000 25.3748 -73.7712 83.9045 -73.7722 -181.236 61.6319 83.9039 61.632 -143.554 GPRESSURE: 5518000 76.5179 -70.9711 11.5597 -75.1084 -164.477 85.8212 2.63348 13.9373 -111.952 PRESSAVG: 5518000 38.6426 -1.94453 -10.5599 -1.94452 -27.1864 -11.4653 -10.5599 -11.4653 -3.09296 GPRESSAVG: 5518000 38.6971 -2.63809 -9.98634 -1.54388 -27.1007 -11.2433 -10.9331 -11.7928 -3.16682 TIMING: 5518000 CPU: 14453.6, 0.0025626/step Wall: 14453.6, 0.0025626/step, 3.19043 hours remaining, 208.343750 MB of memory in use. ENERGY: 5518000 634.3443 1783.2997 1724.7991 106.8456 -212016.2649 17912.4838 0.0000 0.0000 34445.0357 -155409.4567 298.7252 -189854.4924 -155318.1868 299.7403 -99.8051 -66.6369 560608.3977 2.7877 2.8099 PRESSURE: 5519000 248.403 115.668 164.776 115.668 101.683 53.6838 164.777 53.683 -233.434 GPRESSURE: 5519000 307.939 139.953 126.74 75.2248 118.749 71.8258 210.725 73.7993 -215.502 PRESSAVG: 5519000 -27.9081 -11.4432 -1.00691 -11.4432 53.2285 -0.507833 -1.00695 -0.507839 -16.8851 GPRESSAVG: 5519000 -27.8369 -11.3004 -1.35463 -11.5685 53.1867 -0.486961 -0.989196 -0.947205 -16.8662 TIMING: 5519000 CPU: 14456.2, 0.00256931/step Wall: 14456.2, 0.00256931/step, 3.19808 hours remaining, 208.414062 MB of memory in use. ENERGY: 5519000 590.8124 1844.8199 1731.9075 106.2181 -212159.8777 18258.8886 0.0000 0.0000 34461.1255 -155166.1057 298.8648 -189627.2312 -155072.8644 299.3420 38.8838 70.3951 561734.5983 2.8118 2.8279 PRESSURE: 5520000 -82.477 100.472 11.2752 100.472 206.257 -67.4446 11.2753 -67.4445 155.115 GPRESSURE: 5520000 -73.5044 112.512 49.2506 107.043 231.274 -6.09921 -14.2753 -17.6979 218.569 PRESSAVG: 5520000 -10.627 -12.7177 -13.9245 -12.7177 13.1287 -29.4681 -13.9245 -29.4681 6.86181 GPRESSAVG: 5520000 -10.5737 -12.35 -13.6315 -12.8961 13.1825 -29.3096 -13.8009 -29.0484 6.91794 TIMING: 5520000 CPU: 14458.8, 0.00257585/step Wall: 14458.8, 0.00257585/step, 3.20551 hours remaining, 208.414062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5520000 584.7086 1826.8404 1752.2670 115.4937 -212496.5533 18525.6395 0.0000 0.0000 34558.7832 -155132.8210 299.7117 -189691.6041 -155037.0534 300.3665 92.9650 125.4465 562586.7184 3.1212 3.1756 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5520000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5520000 WRITING COORDINATES TO RESTART FILE AT STEP 5520000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5520000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 14462.9 LDB: ============== END OF LOAD BALANCING =============== 14462.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14462.9 LDB: ============= START OF LOAD BALANCING ============== 14463.2 LDB: Largest compute 5827 load 0.018324 is 15.3% of average load 0.119584 LDB: Average compute 0.001331 is 1.1% of average load 0.119584 LDB: TIME 14463.2 LOAD: AVG 0.119584 MAX 0.163929 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.137 MB LDB: TIME 14463.2 LOAD: AVG 0.119584 MAX 0.163929 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.207 MB LDB: TIME 14463.2 LOAD: AVG 0.119584 MAX 0.163929 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.207 MB LDB: ============== END OF LOAD BALANCING =============== 14463.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14463.2 PRESSURE: 5521000 -196.579 -149.464 -197.615 -149.463 -66.467 66.5183 -197.614 66.5168 58.7767 GPRESSURE: 5521000 -125.117 -232.886 -201.762 -122.631 -56.8432 93.5038 -211.935 77.4634 91.2481 PRESSAVG: 5521000 1.18272 11.0713 5.64874 11.0712 29.7262 2.89353 5.64873 2.89353 -8.71386 GPRESSAVG: 5521000 1.04411 10.898 5.50287 11.4562 30.2174 2.70394 5.33093 2.99606 -9.15532 TIMING: 5521000 CPU: 14461.5, 0.00277898/step Wall: 14461.5, 0.00277898/step, 3.45751 hours remaining, 208.382812 MB of memory in use. ENERGY: 5521000 607.7655 1780.6413 1700.7654 103.1669 -212201.7641 18187.3267 0.0000 0.0000 34347.5517 -155474.5467 297.8798 -189822.0984 -155380.6556 298.9406 -68.0898 -30.2373 562263.0801 7.3984 7.3687 PRESSURE: 5522000 9.48072 35.5081 170.072 35.5077 -184.477 -2.12015 170.073 -2.12055 150.406 GPRESSURE: 5522000 15.8341 32.5706 146.312 -40.1882 -121.255 -95.1264 194.586 67.7767 172.162 PRESSAVG: 5522000 -50.4693 -0.890772 -1.12838 -0.890807 34.3639 8.47505 -1.12838 8.47497 0.71495 GPRESSAVG: 5522000 -50.5014 -0.517426 -0.930668 -1.18354 34.1281 8.60407 -1.66391 8.4378 0.924906 TIMING: 5522000 CPU: 14464.1, 0.00257392/step Wall: 14464.1, 0.00257392/step, 3.20167 hours remaining, 208.382812 MB of memory in use. ENERGY: 5522000 628.5680 1751.1162 1704.4937 111.0577 -212381.2222 18397.3989 0.0000 0.0000 34475.9339 -155312.6537 298.9932 -189788.5876 -155217.1101 298.9955 -8.1969 22.2469 562608.5567 -5.1302 -5.1495 PRESSURE: 5523000 -369.753 -209.046 39.9311 -209.045 -52.1454 21.2904 39.9318 21.2902 185.906 GPRESSURE: 5523000 -340.618 -200.825 44.1036 -204.629 -4.15999 -11.0255 51.1299 -38.0296 204.325 PRESSAVG: 5523000 -7.0053 9.47556 14.8935 9.47552 8.58985 -30.0214 14.8935 -30.0214 -1.23736 GPRESSAVG: 5523000 -7.00119 8.89869 15.0684 9.74686 8.76343 -30.065 15.2351 -30.4402 -1.23186 TIMING: 5523000 CPU: 14466.7, 0.00257153/step Wall: 14466.7, 0.00257153/step, 3.19798 hours remaining, 208.382812 MB of memory in use. ENERGY: 5523000 629.4193 1825.1011 1729.2383 110.6727 -212249.2918 18286.9753 0.0000 0.0000 34451.9165 -155215.9686 298.7849 -189667.8851 -155124.4575 299.6045 -78.6643 -46.8176 563135.0125 0.1157 0.1768 PRESSURE: 5524000 -172.11 -129.712 5.41146 -129.713 -96.8226 -53.5708 5.41015 -53.5712 -249.814 GPRESSURE: 5524000 -139.579 -169.164 -63.9581 -5.39132 -125.44 73.9733 62.1231 -142.079 -151.761 PRESSAVG: 5524000 -33.1424 -3.0007 -9.49933 -3.00065 -3.15391 28.5227 -9.49938 28.5227 41.9234 GPRESSAVG: 5524000 -33.0468 -2.54145 -9.30637 -3.10775 -3.57449 28.6822 -9.73173 28.8576 42.0208 TIMING: 5524000 CPU: 14469.3, 0.00256226/step Wall: 14469.3, 0.00256226/step, 3.18575 hours remaining, 208.382812 MB of memory in use. ENERGY: 5524000 591.0506 1803.3399 1716.1754 98.0878 -211877.9819 18010.2297 0.0000 0.0000 34368.2525 -155290.8461 298.0593 -189659.0986 -155194.1609 299.7248 -172.9156 -138.9268 563036.1063 1.8757 1.7999 LDB: ============= START OF LOAD BALANCING ============== 14473.2 LDB: ============== END OF LOAD BALANCING =============== 14473.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14473.2 LDB: ============= START OF LOAD BALANCING ============== 14473.4 LDB: Largest compute 5826 load 0.018801 is 15.7% of average load 0.119582 LDB: Average compute 0.001339 is 1.1% of average load 0.119582 LDB: TIME 14473.4 LOAD: AVG 0.119582 MAX 0.166079 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.609 MB LDB: TIME 14473.4 LOAD: AVG 0.119582 MAX 0.166079 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.688 MB LDB: TIME 14473.4 LOAD: AVG 0.119582 MAX 0.166079 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.688 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14473.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14473.4 PRESSURE: 5525000 287.151 -29.1782 -95.5895 -29.1802 99.5745 92.2416 -95.5895 92.2426 237.567 GPRESSURE: 5525000 293.959 -122.961 -84.5016 -33.0002 105.756 58.6552 -69.4298 88.878 319.525 PRESSAVG: 5525000 -26.8242 -0.334432 2.27766 -0.334508 3.49903 -1.10855 2.27769 -1.10854 31.3264 GPRESSAVG: 5525000 -26.862 -0.590702 2.17722 -0.454688 3.91003 -1.46517 2.4403 -0.936309 31.0637 TIMING: 5525000 CPU: 14471.8, 0.00257689/step Wall: 14471.8, 0.00257689/step, 3.20322 hours remaining, 208.394531 MB of memory in use. ENERGY: 5525000 591.5231 1783.6528 1717.5416 106.4475 -212570.1750 18513.4296 0.0000 0.0000 34690.5001 -155167.0803 300.8540 -189857.5804 -155078.3186 299.7637 208.0975 239.7466 559624.7559 2.6671 2.7039 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5525000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5525000 WRITING COORDINATES TO RESTART FILE AT STEP 5525000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5525000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5526000 -202.931 -287.466 -260.361 -287.465 181.195 37.3818 -260.36 37.3817 -329.634 GPRESSURE: 5526000 -159.681 -282.85 -228.798 -258.941 257.395 69.1341 -248.389 4.68662 -354.215 PRESSAVG: 5526000 -15.0235 -25.7781 -7.51701 -25.7781 15.7845 -17.5686 -7.51701 -17.5686 -4.45581 GPRESSAVG: 5526000 -14.9843 -25.7449 -7.92763 -25.782 15.3632 -17.0916 -6.90174 -17.5951 -4.37247 TIMING: 5526000 CPU: 14474.4, 0.00257657/step Wall: 14474.4, 0.00257657/step, 3.20211 hours remaining, 208.394531 MB of memory in use. ENERGY: 5526000 661.1374 1802.6091 1699.2430 99.2919 -212386.5798 18223.0701 0.0000 0.0000 34324.2922 -155576.9360 297.6781 -189901.2281 -155482.0747 299.1294 -117.1234 -85.5002 560912.7501 -1.2316 -1.3312 PRESSURE: 5527000 309.331 50.6208 16.7146 50.6191 -99.0815 126.382 16.7151 126.382 81.814 GPRESSURE: 5527000 296.389 -18.4502 87.2059 70.6266 -79.7207 189.082 8.5866 63.0479 160.189 PRESSAVG: 5527000 -30.1746 -4.58999 -33.929 -4.58997 53.6815 22.6056 -33.9291 22.6056 3.51346 GPRESSAVG: 5527000 -30.4583 -4.33956 -33.776 -4.45143 53.866 22.9281 -34.4888 22.6148 3.48618 TIMING: 5527000 CPU: 14477, 0.00257757/step Wall: 14477, 0.00257757/step, 3.20263 hours remaining, 208.394531 MB of memory in use. ENERGY: 5527000 574.2139 1783.6532 1719.2251 94.0232 -212427.0546 18331.4669 0.0000 0.0000 34476.5188 -155447.9534 298.9983 -189924.4722 -155356.8589 299.0342 97.3545 125.6189 559842.5411 9.0068 8.9646 PRESSURE: 5528000 101.92 -139.972 -90.9969 -139.972 196.207 -237.427 -90.9962 -237.428 65.3506 GPRESSURE: 5528000 159.286 -200.352 -75.3398 -108.903 224.612 -219.062 -200.312 -335.835 79.6055 PRESSAVG: 5528000 43.2305 -18.1887 -10.9514 -18.1887 -6.56473 -16.2775 -10.9514 -16.2775 -15.2197 GPRESSAVG: 5528000 43.0016 -18.2132 -10.9861 -18.1503 -6.53771 -16.615 -11.2242 -16.2276 -15.2599 TIMING: 5528000 CPU: 14479.6, 0.00256933/step Wall: 14479.6, 0.00256933/step, 3.19168 hours remaining, 208.394531 MB of memory in use. ENERGY: 5528000 585.5870 1819.1928 1744.6658 112.9478 -211930.2180 18168.3340 0.0000 0.0000 34533.0462 -154966.4442 299.4885 -189499.4904 -154872.2296 299.5890 121.1593 154.5010 560723.3128 7.1487 7.0680 LDB: ============= START OF LOAD BALANCING ============== 14483.5 LDB: ============== END OF LOAD BALANCING =============== 14483.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14483.5 LDB: ============= START OF LOAD BALANCING ============== 14483.7 LDB: Largest compute 5795 load 0.018459 is 15.4% of average load 0.119546 LDB: Average compute 0.001341 is 1.1% of average load 0.119546 LDB: TIME 14483.7 LOAD: AVG 0.119546 MAX 0.165958 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.098 MB LDB: TIME 14483.7 LOAD: AVG 0.119546 MAX 0.165958 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.098 MB LDB: TIME 14483.7 LOAD: AVG 0.119546 MAX 0.165958 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.098 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14483.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14483.8 PRESSURE: 5529000 -58.7247 136.867 97.2055 136.866 97.8923 -24.2584 97.2055 -24.2589 -232.413 GPRESSURE: 5529000 -51.0812 99.7928 86.3357 117.26 70.8831 61.6416 20.2768 -17.6289 -125.428 PRESSAVG: 5529000 -0.818327 -7.15317 -5.31649 -7.15318 -3.28526 -3.82059 -5.31653 -3.82057 -0.202402 GPRESSAVG: 5529000 -0.650984 -7.14227 -5.38365 -7.38227 -3.31783 -3.75656 -5.13649 -4.13462 -0.344732 TIMING: 5529000 CPU: 14482.1, 0.0025756/step Wall: 14482.1, 0.0025756/step, 3.19875 hours remaining, 209.722656 MB of memory in use. ENERGY: 5529000 562.8373 1742.1144 1716.5567 114.6514 -212066.6850 18094.6635 0.0000 0.0000 34706.9428 -155128.9190 300.9966 -189835.8618 -155038.2200 300.1528 -64.4152 -35.2086 562114.4766 -1.4353 -1.4378 PRESSURE: 5530000 70.1157 -81.2116 -35.5027 -81.2113 105.291 -142.822 -35.5019 -142.822 -82.9562 GPRESSURE: 5530000 71.8844 -44.3109 -62.0465 -79.4834 157.066 -173.582 22.732 -99.5029 -29.3552 PRESSAVG: 5530000 17.5743 13.8057 0.773554 13.8058 -21.3777 15.9907 0.773572 15.9907 6.46386 GPRESSAVG: 5530000 17.3732 13.6989 0.806728 13.7783 -21.5246 16.0917 1.10366 16.0534 6.64356 TIMING: 5530000 CPU: 14484.7, 0.00257278/step Wall: 14484.7, 0.00257278/step, 3.19454 hours remaining, 209.925781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5530000 619.4138 1797.3129 1741.6343 96.3155 -212296.5632 18271.9093 0.0000 0.0000 34777.2687 -154992.7087 301.6065 -189769.9774 -154894.7888 299.9782 30.8169 66.5317 560480.3682 0.8868 0.8307 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5530000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5530000 WRITING COORDINATES TO RESTART FILE AT STEP 5530000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5530000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5531000 -95.3316 -36.1542 46.6401 -36.1537 -196.732 23.2459 46.64 23.2452 -38.4527 GPRESSURE: 5531000 -101.66 -63.6954 69.794 -39.5506 -104.968 1.52223 65.1296 -5.4688 -29.4769 PRESSAVG: 5531000 -4.28239 6.05732 -26.5925 6.05731 10.952 -14.7352 -26.5925 -14.7352 -19.9463 GPRESSAVG: 5531000 -3.98226 5.7188 -26.308 6.24651 11.2231 -14.7319 -26.7854 -14.938 -20.3064 TIMING: 5531000 CPU: 14488.9, 0.00422644/step Wall: 14488.9, 0.00422644/step, 5.24666 hours remaining, 209.925781 MB of memory in use. ENERGY: 5531000 622.2839 1793.1631 1739.4745 111.3330 -211950.3881 18013.1360 0.0000 0.0000 34670.1118 -155000.8858 300.6772 -189670.9977 -154906.1701 300.4640 -110.1721 -78.7016 560928.5996 -4.4256 -4.3552 PRESSURE: 5532000 23.5668 -122.219 12.2487 -122.219 73.7492 -48.5891 12.2495 -48.5883 -135.986 GPRESSURE: 5532000 92.9119 -156.295 -4.9285 -118.282 34.2393 -37.1013 -35.9972 -47.0052 -65.7221 PRESSAVG: 5532000 10.1054 -7.56964 9.65782 -7.56967 -11.9274 24.1014 9.65779 24.1014 1.64971 GPRESSAVG: 5532000 10.1361 -7.264 9.32756 -7.66354 -12.0149 23.8717 9.67851 24.3661 1.71669 TIMING: 5532000 CPU: 14491.5, 0.00256071/step Wall: 14491.5, 0.00256071/step, 3.17813 hours remaining, 209.925781 MB of memory in use. ENERGY: 5532000 618.3862 1812.7480 1727.6625 107.4164 -212087.9421 18206.1245 0.0000 0.0000 34571.9239 -155043.6805 299.8257 -189615.6044 -154954.1083 300.5770 -12.8901 20.4764 561889.4578 -0.0574 -0.0540 LDB: ============= START OF LOAD BALANCING ============== 14495.4 LDB: ============== END OF LOAD BALANCING =============== 14495.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14495.4 LDB: ============= START OF LOAD BALANCING ============== 14495.7 LDB: Largest compute 5826 load 0.018573 is 15.5% of average load 0.119613 LDB: Average compute 0.001338 is 1.1% of average load 0.119613 LDB: TIME 14495.7 LOAD: AVG 0.119613 MAX 0.163441 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.41 MB LDB: TIME 14495.7 LOAD: AVG 0.119613 MAX 0.163441 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.484 MB LDB: TIME 14495.7 LOAD: AVG 0.119613 MAX 0.163441 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.484 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14495.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14495.7 PRESSURE: 5533000 -243.973 95.6654 -49.1738 95.6644 -185.523 22.1798 -49.1736 22.18 -176.189 GPRESSURE: 5533000 -215.852 150.747 40.8313 61.5667 -167.36 101.384 -29.2004 -72.3386 -156.556 PRESSAVG: 5533000 3.97932 20.593 14.735 20.5929 -11.2242 -9.78799 14.735 -9.78803 10.0107 GPRESSAVG: 5533000 3.7773 20.7981 15.0605 20.4458 -11.4218 -9.92758 14.6621 -9.84889 10.3201 TIMING: 5533000 CPU: 14494.1, 0.00257966/step Wall: 14494.1, 0.00257966/step, 3.20093 hours remaining, 208.449219 MB of memory in use. ENERGY: 5533000 622.3431 1798.0894 1724.9978 112.0376 -211751.2278 18007.6178 0.0000 0.0000 34464.0964 -155022.0457 298.8905 -189486.1421 -154938.5262 299.8598 -201.8948 -179.9227 563478.0044 0.9219 0.8919 PRESSURE: 5534000 -55.9662 151.82 -128.74 151.82 101.995 34.1874 -128.74 34.1873 -32.5226 GPRESSURE: 5534000 -28.6294 263.983 -37.1886 143.896 150.151 31.9999 -106.203 22.7071 -21.5736 PRESSAVG: 5534000 -10.2786 -1.3117 -11.8004 -1.31168 58.571 -12.6754 -11.8005 -12.6754 -8.83252 GPRESSAVG: 5534000 -10.2144 -1.37391 -11.6071 -1.26821 58.7611 -13.1066 -11.7218 -12.4571 -8.91615 TIMING: 5534000 CPU: 14496.6, 0.0025772/step Wall: 14496.6, 0.0025772/step, 3.19716 hours remaining, 208.742188 MB of memory in use. ENERGY: 5534000 583.8574 1755.9988 1746.0375 108.8327 -212468.2277 18272.8476 0.0000 0.0000 34731.4723 -155269.1814 301.2093 -190000.6537 -155174.5442 299.5198 4.5020 33.3159 561346.9252 13.1533 13.2102 PRESSURE: 5535000 -166.89 96.3725 -98.3548 96.3718 59.4359 -67.05 -98.3548 -67.05 -13.0113 GPRESSURE: 5535000 -63.7912 84.7047 -168.594 127.455 23.7089 -100.967 -78.8535 -31.6165 27.845 PRESSAVG: 5535000 -8.135 10.1754 -12.8755 10.1754 -33.2334 -31.3346 -12.8755 -31.3346 36.6933 GPRESSAVG: 5535000 -8.04848 10.2354 -12.8683 10.1826 -33.2323 -30.5894 -12.6132 -31.1336 36.551 TIMING: 5535000 CPU: 14499.2, 0.00256914/step Wall: 14499.2, 0.00256914/step, 3.18644 hours remaining, 208.761719 MB of memory in use. ENERGY: 5535000 592.7233 1803.8356 1706.6162 101.4509 -212399.9672 18145.3505 0.0000 0.0000 34559.4828 -155490.5077 299.7178 -190049.9906 -155393.3132 299.0483 -40.1551 -4.0791 561277.9991 -1.5584 -1.5766 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5535000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5535000 WRITING COORDINATES TO RESTART FILE AT STEP 5535000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5535000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5536000 63.1899 -187.979 -156.306 -187.979 88.3426 17.5858 -156.307 17.584 83.399 GPRESSURE: 5536000 100.494 -171.961 -237.416 -213.571 130.852 48.4595 -105.493 31.3352 118.084 PRESSAVG: 5536000 -8.53666 -18.1403 -6.69423 -18.1403 -15.9185 9.30828 -6.69419 9.30825 33.2774 GPRESSAVG: 5536000 -8.68714 -18.7084 -6.98123 -18.0732 -15.7509 9.10699 -7.50398 9.39462 33.3433 TIMING: 5536000 CPU: 14501.8, 0.00258869/step Wall: 14501.8, 0.00258869/step, 3.20998 hours remaining, 208.761719 MB of memory in use. ENERGY: 5536000 574.1979 1848.5371 1694.6001 84.9490 -212295.1760 18394.8648 0.0000 0.0000 34459.3522 -155238.6749 298.8494 -189698.0270 -155148.1164 298.9196 78.3105 116.4767 562249.8992 2.9407 2.9684 LDB: ============= START OF LOAD BALANCING ============== 14505.7 LDB: ============== END OF LOAD BALANCING =============== 14505.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14505.7 LDB: ============= START OF LOAD BALANCING ============== 14506 LDB: Largest compute 5827 load 0.018133 is 15.2% of average load 0.119623 LDB: Average compute 0.001336 is 1.1% of average load 0.119623 LDB: TIME 14506 LOAD: AVG 0.119623 MAX 0.162505 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.125 MB LDB: TIME 14506 LOAD: AVG 0.119623 MAX 0.162505 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.129 MB LDB: TIME 14506 LOAD: AVG 0.119623 MAX 0.162505 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.129 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14506 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14506 PRESSURE: 5537000 19.7117 -66.4213 3.96866 -66.4209 177.641 150.723 3.96989 150.724 -122.949 GPRESSURE: 5537000 77.638 -112.132 47.9317 -33.0749 249.263 156.584 -69.4664 202.5 -163.729 PRESSAVG: 5537000 14.435 -25.4017 20.3925 -25.4016 7.41282 -17.5617 20.3925 -17.5617 -12.2791 GPRESSAVG: 5537000 14.5731 -25.0939 20.221 -25.0733 6.99052 -17.3256 20.845 -17.7969 -12.0687 TIMING: 5537000 CPU: 14504.4, 0.00257698/step Wall: 14504.4, 0.00257698/step, 3.19473 hours remaining, 207.917969 MB of memory in use. ENERGY: 5537000 621.2969 1804.3942 1718.6537 104.5675 -212404.7004 18338.2808 0.0000 0.0000 34409.2606 -155408.2467 298.4150 -189817.5073 -155311.7527 299.0656 24.8013 54.3907 560142.1016 3.1896 3.1650 PRESSURE: 5538000 130.453 -22.9622 98.7714 -22.9621 88.0286 -21.6623 98.7706 -21.6622 -34.7634 GPRESSURE: 5538000 200.517 -4.65269 188.096 25.3719 106.451 -94.9908 31.2601 33.5416 -19.0492 PRESSAVG: 5538000 5.86163 2.68518 15.1472 2.68524 -14.7518 0.57245 15.1471 0.572473 12.4163 GPRESSAVG: 5538000 5.71991 2.96869 15.7586 2.48966 -14.5693 -0.0269271 14.8612 0.87251 12.5277 TIMING: 5538000 CPU: 14506.9, 0.0025645/step Wall: 14506.9, 0.0025645/step, 3.17855 hours remaining, 207.917969 MB of memory in use. ENERGY: 5538000 587.2471 1796.2223 1723.5672 111.5668 -212317.7768 18368.5728 0.0000 0.0000 34366.2300 -155364.3706 298.0418 -189730.6006 -155271.4726 299.5124 61.2396 95.9730 561657.0562 1.1754 1.2261 PRESSURE: 5539000 -77.1157 -12.6043 144.495 -12.6047 83.5995 6.29753 144.495 6.2966 -247.136 GPRESSURE: 5539000 -47.8038 19.3156 151.716 -92.7748 89.3838 26.7855 59.099 -35.1011 -179.723 PRESSAVG: 5539000 -4.72123 -4.30881 12.6581 -4.30878 4.39323 3.15536 12.6581 3.15531 17.6611 GPRESSAVG: 5539000 -4.69875 -4.0467 11.9748 -4.34064 4.25258 3.59492 12.7934 2.86555 17.8324 TIMING: 5539000 CPU: 14509.5, 0.00255549/step Wall: 14509.5, 0.00255549/step, 3.16668 hours remaining, 208.121094 MB of memory in use. ENERGY: 5539000 588.7873 1800.3641 1721.8781 91.5693 -212093.1382 18137.6580 0.0000 0.0000 34495.6877 -155257.1937 299.1645 -189752.8814 -155166.5566 299.5223 -80.2173 -46.0476 561172.9150 5.7777 5.7954 PRESSURE: 5540000 281.188 -136.897 48.5082 -136.897 10.0832 106.953 48.5093 106.953 -221.198 GPRESSURE: 5540000 276.228 -108.575 -5.78829 -141.742 -6.53783 81.341 135.131 55.0905 -106.862 PRESSAVG: 5540000 -29.3324 -11.0771 30.9925 -11.0771 56.806 -9.6745 30.9925 -9.67451 -14.3685 GPRESSAVG: 5540000 -29.406 -11.5059 31.5762 -11.0925 56.8057 -9.73106 30.3936 -9.7728 -14.0334 TIMING: 5540000 CPU: 14512.1, 0.002568/step Wall: 14512.1, 0.002568/step, 3.18147 hours remaining, 208.121094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5540000 614.3198 1798.4813 1722.3370 107.2696 -212619.2124 18420.0779 0.0000 0.0000 34532.1497 -155424.5770 299.4807 -189956.7267 -155338.6883 298.9123 23.3577 54.2761 562639.6227 4.3684 4.4554 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5540000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5540000 WRITING COORDINATES TO RESTART FILE AT STEP 5540000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5540000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 14516 LDB: ============== END OF LOAD BALANCING =============== 14516 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14516 LDB: ============= START OF LOAD BALANCING ============== 14516.3 LDB: Largest compute 5826 load 0.018495 is 15.5% of average load 0.119629 LDB: Average compute 0.001340 is 1.1% of average load 0.119629 LDB: TIME 14516.3 LOAD: AVG 0.119629 MAX 0.164829 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.453 MB LDB: TIME 14516.3 LOAD: AVG 0.119629 MAX 0.164829 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.453 MB LDB: TIME 14516.3 LOAD: AVG 0.119629 MAX 0.164829 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.453 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14516.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14516.3 PRESSURE: 5541000 -86.3965 -31.5525 -40.587 -31.5518 -407.83 41.8126 -40.5864 41.812 -262.9 GPRESSURE: 5541000 -25.1198 -21.0913 7.52623 -71.5812 -387.836 -36.274 -72.8673 42.4543 -242.775 PRESSAVG: 5541000 -7.94374 11.3224 -27.8823 11.3224 16.7614 22.1734 -27.8823 22.1733 -1.58443 GPRESSAVG: 5541000 -7.60018 10.7301 -27.943 11.2355 16.7867 22.408 -27.427 21.9142 -1.87188 TIMING: 5541000 CPU: 14514.7, 0.00259976/step Wall: 14514.7, 0.00259976/step, 3.22009 hours remaining, 206.875000 MB of memory in use. ENERGY: 5541000 595.2939 1812.7601 1722.2419 119.9634 -211488.1568 17675.3234 0.0000 0.0000 34555.2407 -155007.3334 299.6810 -189562.5741 -154906.8793 299.3692 -252.3755 -218.5769 563394.7684 2.4111 2.4382 PRESSURE: 5542000 -191.445 -2.19522 -52.7831 -2.19497 -188.016 -52.3384 -52.7837 -52.339 -80.8308 GPRESSURE: 5542000 -189.699 34.338 -39.659 -70.0819 -141.045 -94.4085 -44.0881 -88.816 -31.9298 PRESSAVG: 5542000 -4.15766 -17.9767 -8.13465 -17.9767 0.731156 -28.4716 -8.13465 -28.4715 17.2503 GPRESSAVG: 5542000 -4.04487 -17.6977 -8.41892 -18.2295 0.705549 -28.9003 -7.96956 -28.4945 17.2941 TIMING: 5542000 CPU: 14517.2, 0.00256086/step Wall: 14517.2, 0.00256086/step, 3.1712 hours remaining, 206.875000 MB of memory in use. ENERGY: 5542000 614.5062 1834.4295 1700.6404 91.5912 -212170.8332 18093.8278 0.0000 0.0000 34842.7566 -154993.0816 302.1745 -189835.8382 -154893.7705 299.8885 -153.4307 -120.8910 561751.6258 4.6079 4.6516 PRESSURE: 5543000 -68.4073 13.8368 -24.9167 13.8363 -71.97 184.99 -24.9168 184.989 -210.456 GPRESSURE: 5543000 -84.6905 -7.26848 -90.4338 -20.1827 0.727267 150.576 40.9921 213.951 -157.399 PRESSAVG: 5543000 -9.64783 1.09391 -6.21272 1.09392 18.6871 -16.4968 -6.2127 -16.4969 -1.99001 GPRESSAVG: 5543000 -9.58449 0.749956 -6.48981 1.59395 18.3964 -16.1322 -6.09033 -16.4514 -1.89429 TIMING: 5543000 CPU: 14519.8, 0.00256627/step Wall: 14519.8, 0.00256627/step, 3.17718 hours remaining, 206.875000 MB of memory in use. ENERGY: 5543000 601.4710 1782.8034 1717.8388 92.6040 -211691.2585 18016.8500 0.0000 0.0000 34349.1323 -155130.5589 297.8935 -189479.6913 -155042.1232 299.6354 -116.9446 -80.4542 562051.1733 2.3497 2.3059 PRESSURE: 5544000 -210.971 13.0544 -39.4802 13.0543 153.456 55.3754 -39.4804 55.3752 85.3731 GPRESSURE: 5544000 -171.557 -43.4925 8.39049 82.3424 212.794 79.3793 1.29183 44.0937 90.6094 PRESSAVG: 5544000 -18.2515 -1.10799 13.0969 -1.10801 28.7846 6.88768 13.0969 6.8877 2.51305 GPRESSAVG: 5544000 -18.421 -1.17988 13.5955 -1.29477 29.0825 7.13167 12.3757 7.0919 2.09623 TIMING: 5544000 CPU: 14522.4, 0.00256765/step Wall: 14522.4, 0.00256765/step, 3.17818 hours remaining, 206.875000 MB of memory in use. ENERGY: 5544000 595.9420 1748.1540 1702.2654 98.0420 -212047.7256 18149.4737 0.0000 0.0000 34440.6199 -155313.2287 298.6869 -189753.8485 -155223.7425 299.6057 9.2861 43.9489 560626.2146 4.3487 4.2526 LDB: ============= START OF LOAD BALANCING ============== 14526.3 LDB: ============== END OF LOAD BALANCING =============== 14526.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14526.3 LDB: ============= START OF LOAD BALANCING ============== 14526.6 LDB: Largest compute 5826 load 0.019274 is 16.1% of average load 0.119585 LDB: Average compute 0.001340 is 1.1% of average load 0.119585 LDB: TIME 14526.6 LOAD: AVG 0.119585 MAX 0.165592 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.609 MB LDB: TIME 14526.6 LOAD: AVG 0.119585 MAX 0.165592 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.812 MB LDB: TIME 14526.6 LOAD: AVG 0.119585 MAX 0.165592 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.812 MB LDB: ============== END OF LOAD BALANCING =============== 14526.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14526.6 PRESSURE: 5545000 111.771 10.4743 -8.99208 10.4757 -83.2272 42.1331 -8.99176 42.1316 -130.169 GPRESSURE: 5545000 89.052 51.7062 -6.89708 1.8789 -48.9901 76.6705 -20.1738 32.0663 -38.0112 PRESSAVG: 5545000 16.8586 -19.7131 29.8534 -19.7131 2.91341 -6.48612 29.8534 -6.48612 -10.5627 GPRESSAVG: 5545000 17.0195 -19.54 29.7856 -19.6901 2.59464 -6.47973 29.9081 -6.4986 -10.3292 TIMING: 5545000 CPU: 14524.9, 0.00258371/step Wall: 14524.9, 0.00258371/step, 3.19734 hours remaining, 207.554688 MB of memory in use. ENERGY: 5545000 564.0002 1825.7771 1700.4549 106.1909 -211987.2686 18039.4056 0.0000 0.0000 34526.9034 -155224.5366 299.4352 -189751.4400 -155130.5275 299.3225 -33.8749 0.6836 559184.4055 3.0698 3.0950 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5545000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5545000 WRITING COORDINATES TO RESTART FILE AT STEP 5545000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5545000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5546000 163.477 -158.426 93.2056 -158.425 186.403 76.337 93.2054 76.3368 296.645 GPRESSURE: 5546000 213.264 -167.022 42.1925 -187.447 210.115 103.565 14.3607 79.7083 296.412 PRESSAVG: 5546000 11.0839 -35.1768 -0.790788 -35.1767 -38.4881 -19.9898 -0.790777 -19.9898 17.2898 GPRESSAVG: 5546000 11.1722 -34.9059 -0.683827 -34.8629 -38.1412 -20.1942 -0.442093 -20.2519 17.0848 TIMING: 5546000 CPU: 14527.6, 0.00264483/step Wall: 14527.6, 0.00264483/step, 3.27224 hours remaining, 207.683594 MB of memory in use. ENERGY: 5546000 583.7535 1837.2835 1718.9986 96.3977 -212298.0225 18504.9402 0.0000 0.0000 34710.4374 -154846.2116 301.0269 -189556.6490 -154753.9513 299.5497 215.5085 239.9302 562063.2711 -3.3715 -3.2947 PRESSURE: 5547000 73.0223 -77.372 -91.9072 -77.3727 44.8739 36.8982 -91.9072 36.8982 69.333 GPRESSURE: 5547000 138.014 8.95924 -85.9885 -145.455 30.5508 13.4694 -7.57862 42.349 105.04 PRESSAVG: 5547000 1.89166 -23.2925 0.901485 -23.2925 -7.53879 11.2013 0.90147 11.2013 2.03721 GPRESSAVG: 5547000 1.89649 -23.4295 0.767654 -23.5519 -7.76602 11.1215 0.773116 11.5723 2.29026 TIMING: 5547000 CPU: 14530.1, 0.00255285/step Wall: 14530.1, 0.00255285/step, 3.15774 hours remaining, 207.683594 MB of memory in use. ENERGY: 5547000 601.8586 1821.5660 1724.4650 111.2022 -212589.6907 18336.4077 0.0000 0.0000 34857.0454 -155137.1457 302.2984 -189994.1911 -155046.9602 299.9291 62.4097 91.2014 559823.5739 -1.2033 -1.1931 PRESSURE: 5548000 184.105 127.342 -196.515 127.341 13.292 47.2096 -196.515 47.2103 46.101 GPRESSURE: 5548000 193.357 180.931 -234.329 35.9786 67.6202 14.4293 -91.7008 66.0287 92.9454 PRESSAVG: 5548000 -0.981316 -3.62452 -6.18394 -3.62455 4.49819 28.666 -6.18395 28.666 1.33769 GPRESSAVG: 5548000 -0.967586 -3.4777 -6.15366 -3.77339 4.74732 29.2348 -5.98315 28.1988 1.13847 TIMING: 5548000 CPU: 14532.7, 0.00255725/step Wall: 14532.7, 0.00255725/step, 3.16247 hours remaining, 207.683594 MB of memory in use. ENERGY: 5548000 646.5703 1787.8907 1697.8457 107.2221 -212600.2296 18608.2643 0.0000 0.0000 34563.5596 -155188.8770 299.7531 -189752.4365 -155095.4942 299.9823 81.1661 117.9740 561829.5862 1.6182 1.6394 LDB: ============= START OF LOAD BALANCING ============== 14536.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 14536.6 LDB: =============== DONE WITH MIGRATION ================ 14536.6 LDB: ============= START OF LOAD BALANCING ============== 14536.9 LDB: Largest compute 5826 load 0.019991 is 16.7% of average load 0.119567 LDB: Average compute 0.001339 is 1.1% of average load 0.119567 LDB: TIME 14536.9 LOAD: AVG 0.119567 MAX 0.162971 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.328 MB LDB: TIME 14536.9 LOAD: AVG 0.119567 MAX 0.162971 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.406 MB LDB: TIME 14536.9 LOAD: AVG 0.119567 MAX 0.162971 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.406 MB LDB: ============== END OF LOAD BALANCING =============== 14536.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14536.9 PRESSURE: 5549000 83.7132 0.154318 -202.762 0.154745 146.321 37.4984 -202.763 37.4973 -6.78198 GPRESSURE: 5549000 84.3289 28.2324 -172.845 -28.1666 152.498 79.1454 -186.299 -61.4286 80.4599 PRESSAVG: 5549000 -6.58771 -6.95357 -3.34453 -6.95358 37.838 2.09218 -3.34456 2.09214 -16.4551 GPRESSAVG: 5549000 -6.65118 -7.23066 -3.1221 -6.76087 37.459 2.19811 -3.54059 1.82745 -16.0719 TIMING: 5549000 CPU: 14535.3, 0.00257917/step Wall: 14535.3, 0.00257917/step, 3.18886 hours remaining, 208.328125 MB of memory in use. ENERGY: 5549000 630.4701 1829.2424 1717.6577 102.6383 -212493.0086 18449.8434 0.0000 0.0000 34442.2125 -155320.9442 298.7007 -189763.1567 -155222.9721 299.1466 74.4174 105.7624 561393.7795 4.9317 4.9120 PRESSURE: 5550000 72.7262 -15.0119 -12.102 -15.0135 -150.842 113.772 -12.1016 113.771 16.2429 GPRESSURE: 5550000 95.518 83.0331 31.2727 -87.6274 -128.393 56.9308 56.3055 86.6045 65.9328 PRESSAVG: 5550000 13.3845 -22.6169 5.73532 -22.6169 -9.67954 -25.5992 5.73532 -25.5992 -7.40751 GPRESSAVG: 5550000 13.5109 -21.7211 5.58475 -22.8383 -9.60488 -26.096 6.07248 -25.4913 -7.18396 TIMING: 5550000 CPU: 14537.9, 0.00258012/step Wall: 14537.9, 0.00258012/step, 3.18931 hours remaining, 208.531250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5550000 572.7031 1829.5749 1715.4924 100.3403 -211977.2268 18021.6123 0.0000 0.0000 34282.5881 -155454.9157 297.3164 -189737.5038 -155361.2910 299.2772 -20.6244 11.0192 561547.1452 -1.2342 -1.0927 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5550000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5550000 WRITING COORDINATES TO RESTART FILE AT STEP 5550000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5550000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5551000 137.59 71.6598 88.8577 71.6589 24.2412 6.0844 88.8577 6.08481 13.9226 GPRESSURE: 5551000 189.66 107.693 141.52 72.0037 90.2803 -34.6442 13.727 -13.3434 -1.75768 PRESSAVG: 5551000 -4.79465 -22.493 19.147 -22.493 19.606 8.36954 19.147 8.36959 -14.5821 GPRESSAVG: 5551000 -4.32129 -23.1372 19.1964 -22.3027 19.754 8.89899 19.1389 8.11439 -15.1263 TIMING: 5551000 CPU: 14540.4, 0.00258087/step Wall: 14540.4, 0.00258087/step, 3.18952 hours remaining, 208.656250 MB of memory in use. ENERGY: 5551000 581.3446 1805.9720 1740.8240 91.9237 -212236.4658 18353.6960 0.0000 0.0000 34094.7723 -155567.9332 295.6875 -189662.7054 -155472.6992 298.7367 58.5846 92.7276 562034.7357 0.0764 0.1022 PRESSURE: 5552000 -56.7372 120.989 -101.177 120.989 -47.6409 8.09911 -101.177 8.09999 241.852 GPRESSURE: 5552000 2.22982 45.7362 -63.7966 125.843 -42.1509 33.9021 -23.1076 88.4325 273.834 PRESSAVG: 5552000 16.3803 -8.04631 -13.5792 -8.04631 22.1974 28.4348 -13.5792 28.4348 -23.0532 GPRESSAVG: 5552000 16.1997 -8.15992 -13.7698 -8.3236 22.4209 28.3681 -13.6863 28.5259 -22.9607 TIMING: 5552000 CPU: 14543, 0.00257236/step Wall: 14543, 0.00257236/step, 3.17829 hours remaining, 208.656250 MB of memory in use. ENERGY: 5552000 556.9446 1878.7380 1701.1808 101.0476 -212846.7629 18488.6077 0.0000 0.0000 34438.6524 -155681.5919 298.6699 -190120.2444 -155589.4099 298.7493 45.8246 77.9708 562318.1551 5.1748 5.2200 LDB: ============= START OF LOAD BALANCING ============== 14546.9 LDB: ============== END OF LOAD BALANCING =============== 14546.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14546.9 LDB: ============= START OF LOAD BALANCING ============== 14547.2 LDB: Largest compute 5826 load 0.020193 is 16.9% of average load 0.119609 LDB: Average compute 0.001340 is 1.1% of average load 0.119609 LDB: TIME 14547.2 LOAD: AVG 0.119609 MAX 0.165353 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.305 MB LDB: TIME 14547.2 LOAD: AVG 0.119609 MAX 0.165353 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.383 MB LDB: TIME 14547.2 LOAD: AVG 0.119609 MAX 0.165353 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.383 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14547.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14547.2 PRESSURE: 5553000 119.029 -102.719 5.68039 -102.719 216.287 -66.8442 5.6806 -66.8432 -32.9003 GPRESSURE: 5553000 182.58 -62.761 72.079 -132.655 220.784 -120.923 -34.4881 -49.8964 16.2069 PRESSAVG: 5553000 7.26653 -7.42292 -23.6083 -7.42293 -24.9877 -16.7664 -23.6083 -16.7664 7.74384 GPRESSAVG: 5553000 6.9007 -7.44873 -23.6087 -7.1936 -25.0926 -17.3038 -23.466 -16.5713 7.71204 TIMING: 5553000 CPU: 14545.6, 0.00258914/step Wall: 14545.6, 0.00258914/step, 3.19831 hours remaining, 207.101562 MB of memory in use. ENERGY: 5553000 576.3518 1800.7666 1728.9329 98.1800 -212547.3094 18310.6817 0.0000 0.0000 34658.7744 -155373.6219 300.5789 -190032.3963 -155281.8861 298.6177 100.8053 139.8568 559801.5017 -3.3258 -3.4933 PRESSURE: 5554000 -77.3567 -53.6164 97.4689 -53.6167 57.2447 98.6838 97.4693 98.6831 -229.462 GPRESSURE: 5554000 -54.9712 -23.6305 27.283 -153.339 109.419 32.2702 143.693 54.8937 -212.157 PRESSAVG: 5554000 -14.3789 12.4422 16.8418 12.4422 18.8614 -12.6255 16.8418 -12.6255 15.514 GPRESSAVG: 5554000 -14.3804 12.7587 16.9503 12.0452 18.8918 -12.5011 17.0349 -12.5047 15.3357 TIMING: 5554000 CPU: 14548.2, 0.00256566/step Wall: 14548.2, 0.00256566/step, 3.16859 hours remaining, 207.304688 MB of memory in use. ENERGY: 5554000 579.1984 1862.1162 1719.0235 112.2280 -212369.2444 18342.3963 0.0000 0.0000 34542.9979 -155211.2842 299.5748 -189754.2820 -155115.2967 299.5851 -83.1914 -52.5695 564503.6003 6.6655 6.6157 PRESSURE: 5555000 -21.1614 52.1591 35.7182 52.1591 -152.96 -64.8796 35.719 -64.8806 -423.717 GPRESSURE: 5555000 -0.236743 76.5077 34.508 41.3758 -84.0379 -95.2284 46.5181 -14.4509 -417.943 PRESSAVG: 5555000 23.1295 10.209 20.552 10.209 29.9596 -0.589695 20.552 -0.589651 -63.8234 GPRESSAVG: 5555000 23.2058 10.275 20.5807 10.2796 30.1648 -0.713656 20.45 -0.95134 -64.0032 TIMING: 5555000 CPU: 14550.7, 0.00256265/step Wall: 14550.7, 0.00256265/step, 3.16417 hours remaining, 207.304688 MB of memory in use. ENERGY: 5555000 633.7588 1785.2085 1710.5960 93.3808 -212175.8109 17997.4100 0.0000 0.0000 34720.6776 -155234.7792 301.1157 -189955.4567 -155145.6172 299.1809 -199.2793 -167.4059 560297.5111 -3.5781 -3.5442 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5555000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5555000 WRITING COORDINATES TO RESTART FILE AT STEP 5555000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5555000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5556000 -108.203 -41.6148 -24.3241 -41.6155 45.5708 31.6233 -24.3251 31.6229 22.1945 GPRESSURE: 5556000 -38.4159 69.557 -120.823 -46.0224 65.9837 31.9496 -32.396 39.3073 24.2766 PRESSAVG: 5556000 17.1612 3.82986 -8.75562 3.82982 -0.96122 19.4909 -8.75563 19.4909 -1.43891 GPRESSAVG: 5556000 17.2729 4.1973 -9.11855 3.76413 -0.963503 19.5177 -8.25778 20.0259 -1.35637 TIMING: 5556000 CPU: 14553.3, 0.00258601/step Wall: 14553.3, 0.00258601/step, 3.19229 hours remaining, 207.304688 MB of memory in use. ENERGY: 5556000 592.7691 1813.4680 1744.6783 110.7110 -212299.9404 18202.7341 0.0000 0.0000 34592.5809 -155242.9989 300.0048 -189835.5798 -155148.2847 299.8157 -13.4793 17.2815 561959.6983 4.9204 4.9843 LDB: ============= START OF LOAD BALANCING ============== 14557.2 LDB: ============== END OF LOAD BALANCING =============== 14557.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14557.2 LDB: ============= START OF LOAD BALANCING ============== 14557.5 LDB: Largest compute 5826 load 0.020303 is 17.0% of average load 0.119621 LDB: Average compute 0.001335 is 1.1% of average load 0.119621 LDB: TIME 14557.5 LOAD: AVG 0.119621 MAX 0.164745 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 211.398 MB LDB: TIME 14557.5 LOAD: AVG 0.119621 MAX 0.164745 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.602 MB LDB: TIME 14557.5 LOAD: AVG 0.119621 MAX 0.164745 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.602 MB LDB: ============== END OF LOAD BALANCING =============== 14557.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14557.5 PRESSURE: 5557000 60.4131 14.2356 9.11777 14.2358 150.419 -1.40092 9.11872 -1.40297 -39.5836 GPRESSURE: 5557000 89.6598 17.6589 -16.5682 10.6485 208.983 -16.6789 50.1752 -37.7905 -28.5895 PRESSAVG: 5557000 20.2753 -5.02606 -5.63473 -5.02605 -2.03429 11.2953 -5.63472 11.2953 -1.66895 GPRESSAVG: 5557000 20.1524 -5.66358 -5.89807 -4.68726 -2.29393 11.7499 -5.74003 10.695 -1.37565 TIMING: 5557000 CPU: 14555.9, 0.00258047/step Wall: 14555.9, 0.00258047/step, 3.18473 hours remaining, 207.558594 MB of memory in use. ENERGY: 5557000 593.6849 1782.1426 1707.4443 99.7147 -212362.4758 18411.1381 0.0000 0.0000 34622.5840 -155145.7673 300.2650 -189768.3512 -155059.6922 299.3420 57.0829 90.0179 561232.2532 5.5240 5.4943 PRESSURE: 5558000 183.417 184.13 -77.7683 184.131 -140.307 -196.379 -77.768 -196.379 193.154 GPRESSURE: 5558000 202.222 218.083 -112.233 247.216 -118.242 -184.841 -65.6812 -277.492 253.889 PRESSAVG: 5558000 -5.60247 9.05769 -0.748043 9.05774 6.76023 -21.2825 -0.748044 -21.2824 -14.0356 GPRESSAVG: 5558000 -5.79155 9.48002 -0.919778 8.50693 6.95348 -21.252 -0.795166 -21.2911 -14.0851 TIMING: 5558000 CPU: 14558.5, 0.0025607/step Wall: 14558.5, 0.0025607/step, 3.15962 hours remaining, 207.558594 MB of memory in use. ENERGY: 5558000 618.9852 1765.9232 1724.8413 97.7969 -212640.8410 18572.9193 0.0000 0.0000 34352.1772 -155508.1979 297.9199 -189860.3751 -155417.7553 299.9034 78.7543 112.6229 560871.0510 -4.2926 -4.3077 PRESSURE: 5559000 53.5497 246.572 143.606 246.571 32.2533 -61.9285 143.605 -61.9294 107.212 GPRESSURE: 5559000 81.029 239.346 213.682 241.864 13.2928 -33.9912 127.372 -104.088 193.718 PRESSAVG: 5559000 1.58566 -14.9849 -10.418 -14.9849 -16.6444 13.4014 -10.418 13.4014 34.3408 GPRESSAVG: 5559000 1.79194 -15.3268 -10.6752 -14.7759 -16.7243 13.3665 -10.8792 13.454 34.4209 TIMING: 5559000 CPU: 14561, 0.00255478/step Wall: 14561, 0.00255478/step, 3.1516 hours remaining, 207.558594 MB of memory in use. ENERGY: 5559000 587.0417 1841.4632 1702.3034 99.3379 -212529.2023 18405.9259 0.0000 0.0000 34382.0862 -155511.0441 298.1793 -189893.1303 -155415.7593 298.6921 64.3382 96.0132 561802.0252 6.4273 6.4962 PRESSURE: 5560000 -124.18 -100.652 -29.5417 -100.652 82.6379 179.034 -29.5416 179.033 170.252 GPRESSURE: 5560000 -64.2856 -47.2552 -31.7699 -87.7466 109.692 156.566 -80.3458 171.335 171.15 PRESSAVG: 5560000 3.19594 27.4349 13.2903 27.435 0.317879 -12.7062 13.2903 -12.7063 -1.49129 GPRESSAVG: 5560000 3.03336 27.1204 13.3599 27.5745 0.383147 -12.815 13.4526 -12.5025 -1.45532 TIMING: 5560000 CPU: 14563.6, 0.00256832/step Wall: 14563.6, 0.00256832/step, 3.16759 hours remaining, 207.781250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5560000 585.2178 1764.0732 1726.7862 105.3778 -212647.0836 18508.0354 0.0000 0.0000 34451.0347 -155506.5586 298.7772 -189957.5932 -155417.1057 298.7326 42.9031 72.1855 562303.0160 0.6742 0.6537 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5560000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5560000 WRITING COORDINATES TO RESTART FILE AT STEP 5560000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5560000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 14567.6 LDB: ============== END OF LOAD BALANCING =============== 14567.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14567.6 LDB: ============= START OF LOAD BALANCING ============== 14567.8 LDB: Largest compute 5827 load 0.018799 is 15.7% of average load 0.119564 LDB: Average compute 0.001336 is 1.1% of average load 0.119564 LDB: TIME 14567.8 LOAD: AVG 0.119564 MAX 0.162138 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.902 MB LDB: TIME 14567.8 LOAD: AVG 0.119564 MAX 0.162138 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.047 MB LDB: TIME 14567.8 LOAD: AVG 0.119564 MAX 0.162138 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.047 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14567.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 14567.8 Info: useSync: 0 useProxySync: 0 PRESSURE: 5561000 5.55254 -136.848 -8.62506 -136.848 -217.049 -67.167 -8.62446 -67.1662 -70.5714 GPRESSURE: 5561000 23.5895 -166.974 -1.74418 -66.4014 -160.976 -140.549 78.343 -74.2376 -33.2901 PRESSAVG: 5561000 -7.32598 18.5265 9.3185 18.5265 -36.7672 14.23 9.31848 14.2301 40.5162 GPRESSAVG: 5561000 -7.34245 18.8379 9.59925 18.0059 -36.6266 14.201 9.03473 13.5634 40.3555 TIMING: 5561000 CPU: 14566.2, 0.00264843/step Wall: 14566.2, 0.00264843/step, 3.26566 hours remaining, 208.437500 MB of memory in use. ENERGY: 5561000 619.2093 1758.4667 1741.8923 110.5651 -212558.4553 18115.1720 0.0000 0.0000 34652.7902 -155560.3596 300.5270 -190213.1498 -155465.2812 298.7352 -94.0226 -56.8922 559896.3413 -1.1923 -1.2045 PRESSURE: 5562000 90.2764 26.2695 265.541 26.2693 9.37904 -31.1744 265.542 -31.1739 -122.549 GPRESSURE: 5562000 154.149 93.0848 237.28 26.336 3.6409 -57.3741 242.168 -30.3255 -83.8188 PRESSAVG: 5562000 2.76482 -9.04566 14.109 -9.04567 -26.7703 -33.9388 14.109 -33.9389 11.6078 GPRESSAVG: 5562000 2.65568 -9.01148 14.0704 -8.73319 -26.5761 -33.3765 14.3475 -33.6429 11.5489 TIMING: 5562000 CPU: 14568.8, 0.00256355/step Wall: 14568.8, 0.00256355/step, 3.16029 hours remaining, 208.437500 MB of memory in use. ENERGY: 5562000 577.5946 1773.2427 1707.0780 107.7668 -212434.6357 18241.6006 0.0000 0.0000 34221.6344 -155805.7185 296.7878 -190027.3529 -155711.3796 298.4101 -7.6310 24.6570 560360.3651 -4.1326 -4.1238 PRESSURE: 5563000 128.478 -42.5722 79.6531 -42.5722 111.722 -85.1554 79.6516 -85.1543 -121.75 GPRESSURE: 5563000 158.889 50.7519 36.5702 -98.5968 106.073 -35.12 63.0276 -83.2813 -38.6132 PRESSAVG: 5563000 -6.14768 -5.15963 -20.4751 -5.15965 13.1234 10.4337 -20.4751 10.4336 -3.39514 GPRESSAVG: 5563000 -5.81225 -5.02337 -20.297 -5.05065 12.9304 10.2296 -20.567 10.3506 -3.22399 TIMING: 5563000 CPU: 14571.4, 0.00256455/step Wall: 14571.4, 0.00256455/step, 3.16081 hours remaining, 208.437500 MB of memory in use. ENERGY: 5563000 629.5395 1754.5854 1705.1312 104.0047 -212894.8902 18513.0754 0.0000 0.0000 34437.5459 -155751.0082 298.6603 -190188.5540 -155656.7213 298.3144 39.4833 75.4496 560824.7385 1.1935 1.2980 PRESSURE: 5564000 -20.7013 -77.9385 64.6118 -77.9384 -50.6005 61.8714 64.6122 61.8701 -17.582 GPRESSURE: 5564000 -4.84577 -13.4441 128.232 -108.942 11.2991 -6.48153 -36.9273 17.1663 5.75692 PRESSAVG: 5564000 -6.10749 -0.312062 32.4273 -0.312085 21.5553 2.56877 32.4273 2.56878 -23.7231 GPRESSAVG: 5564000 -6.1221 -0.0787283 32.2172 -1.06308 21.3468 2.53547 32.5566 2.76819 -23.4171 TIMING: 5564000 CPU: 14573.9, 0.00257229/step Wall: 14573.9, 0.00257229/step, 3.16964 hours remaining, 208.437500 MB of memory in use. ENERGY: 5564000 586.3160 1808.7995 1703.3963 93.2873 -212088.9056 18176.4873 0.0000 0.0000 34469.5201 -155251.0991 298.9376 -189720.6192 -155160.8131 298.6812 -29.6279 4.0701 562177.0599 -2.7585 -2.7308 LDB: ============= START OF LOAD BALANCING ============== 14577.9 LDB: ============== END OF LOAD BALANCING =============== 14577.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14577.9 LDB: ============= START OF LOAD BALANCING ============== 14578.1 LDB: Largest compute 5827 load 0.019788 is 16.5% of average load 0.119581 LDB: Average compute 0.001332 is 1.1% of average load 0.119581 LDB: TIME 14578.1 LOAD: AVG 0.119581 MAX 0.163773 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.246 MB LDB: TIME 14578.1 LOAD: AVG 0.119581 MAX 0.163773 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.246 MB LDB: TIME 14578.1 LOAD: AVG 0.119581 MAX 0.163773 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.246 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14578.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14578.1 PRESSURE: 5565000 -62.1486 -34.139 178.158 -34.1385 -42.7542 -9.27627 178.158 -9.27712 -91.1849 GPRESSURE: 5565000 -35.399 -21.1784 180.393 17.3469 -47.1785 -51.9147 124.983 -6.32859 -10.545 PRESSAVG: 5565000 6.08265 -0.0745119 -0.140392 -0.0745328 -23.5356 14.7225 -0.14038 14.7226 15.9972 GPRESSAVG: 5565000 5.95693 -0.432746 0.00376597 0.694893 -23.5735 14.6833 -0.213409 14.7632 15.9059 TIMING: 5565000 CPU: 14576.5, 0.00258818/step Wall: 14576.5, 0.00258818/step, 3.1885 hours remaining, 208.933594 MB of memory in use. ENERGY: 5565000 641.9390 1827.9940 1724.0214 99.9423 -211700.4226 17943.8550 0.0000 0.0000 34558.3842 -154904.2866 299.7082 -189462.6707 -154813.4461 299.8532 -65.3626 -31.0408 562569.4416 -0.4853 -0.5702 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5565000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5565000 WRITING COORDINATES TO RESTART FILE AT STEP 5565000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5565000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5566000 39.9291 58.4615 -61.6718 58.4614 215.772 51.0823 -61.6715 51.0822 -99.0304 GPRESSURE: 5566000 78.0333 91.381 -39.2538 57.8019 237.709 23.9444 -63.6968 101.932 -60.188 PRESSAVG: 5566000 20.7865 7.83908 16.5528 7.83905 -6.51815 7.42927 16.5528 7.42929 -24.4248 GPRESSAVG: 5566000 20.9791 8.115 16.7344 7.20575 -6.79335 7.51537 16.4868 7.78989 -24.5118 TIMING: 5566000 CPU: 14579.1, 0.00257676/step Wall: 14579.1, 0.00257676/step, 3.17371 hours remaining, 209.000000 MB of memory in use. ENERGY: 5566000 619.4921 1769.2312 1720.6701 95.3711 -212316.8946 18276.3921 0.0000 0.0000 34703.5660 -155132.1719 300.9673 -189835.7379 -155035.2969 300.1190 52.2236 85.1848 561866.5394 -3.3855 -3.4420 PRESSURE: 5567000 162.803 129.501 -292.429 129.501 29.9655 -24.9491 -292.429 -24.9476 167.298 GPRESSURE: 5567000 174.651 106.773 -321.04 130.115 104.823 -65.5777 -322.251 -87.513 180.247 PRESSAVG: 5567000 -7.96026 -16.0563 15.8692 -16.0563 12.3077 6.08053 15.8692 6.08048 6.38942 GPRESSAVG: 5567000 -8.14547 -16.5978 15.4496 -15.4227 12.3547 5.55172 15.858 6.14833 6.62532 TIMING: 5567000 CPU: 14581.7, 0.00255789/step Wall: 14581.7, 0.00255789/step, 3.14975 hours remaining, 209.000000 MB of memory in use. ENERGY: 5567000 612.9492 1817.9949 1706.0546 105.6169 -212903.7646 18624.8355 0.0000 0.0000 34557.0426 -155479.2709 299.6966 -190036.3135 -155390.9875 299.6785 120.0223 153.2402 561747.4684 3.5790 3.6115 PRESSURE: 5568000 -3.5726 99.4164 -53.3069 99.4152 0.248441 -40.6704 -53.3067 -40.6697 64.8146 GPRESSURE: 5568000 37.109 95.5221 -86.9637 115.193 21.854 76.5556 -55.4957 -160.984 98.1393 PRESSAVG: 5568000 11.4164 18.1343 10.4197 18.1344 -7.64322 15.2499 10.4197 15.2499 -11.991 GPRESSAVG: 5568000 11.4271 18.3219 10.3363 17.8606 -7.72749 16.0343 10.6113 14.603 -11.8373 TIMING: 5568000 CPU: 14584.2, 0.00255602/step Wall: 14584.2, 0.00255602/step, 3.14675 hours remaining, 209.000000 MB of memory in use. ENERGY: 5568000 597.9743 1848.7314 1714.4514 102.1040 -212561.6074 18415.1269 0.0000 0.0000 34136.8573 -155746.3622 296.0525 -189883.2194 -155648.3643 298.0529 20.4968 52.3674 560725.5305 -2.7393 -2.7126 LDB: ============= START OF LOAD BALANCING ============== 14588.1 LDB: ============== END OF LOAD BALANCING =============== 14588.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14588.1 LDB: ============= START OF LOAD BALANCING ============== 14588.4 LDB: Largest compute 5826 load 0.020908 is 17.5% of average load 0.119636 LDB: Average compute 0.001340 is 1.1% of average load 0.119636 LDB: TIME 14588.4 LOAD: AVG 0.119636 MAX 0.160951 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.348 MB LDB: TIME 14588.4 LOAD: AVG 0.119636 MAX 0.160951 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.422 MB LDB: TIME 14588.4 LOAD: AVG 0.119636 MAX 0.160951 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.422 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14588.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14588.4 PRESSURE: 5569000 -6.71641 105.527 -68.4171 105.528 116.189 24.3274 -68.4163 24.3267 -113.385 GPRESSURE: 5569000 -43.2285 87.6757 -40.0703 65.0532 156.578 94.8224 -2.6237 51.9383 -27.642 PRESSAVG: 5569000 -11.0046 8.5939 -15.8985 8.59382 -1.44491 21.2029 -15.8985 21.2029 13.9925 GPRESSAVG: 5569000 -10.7064 8.93872 -15.7658 8.94422 -1.31273 21.1854 -15.6996 21.6861 13.874 TIMING: 5569000 CPU: 14586.8, 0.00257628/step Wall: 14586.8, 0.00257628/step, 3.17098 hours remaining, 208.917969 MB of memory in use. ENERGY: 5569000 578.3535 1824.3994 1691.9353 101.2356 -212605.2776 18208.4130 0.0000 0.0000 34519.6566 -155681.2842 299.3724 -190200.9408 -155578.5045 298.6785 -1.3040 28.5692 560804.9787 0.5144 0.6183 PRESSURE: 5570000 -146.084 105.177 58.9401 105.178 -165.178 -1.47863 58.9409 -1.47836 70.3655 GPRESSURE: 5570000 -123.449 50.0432 142.158 30.9062 -123.587 84.6162 28.6978 -14.898 95.6449 PRESSAVG: 5570000 -1.666 -23.1584 -1.43118 -23.1584 -4.24169 -6.18884 -1.4312 -6.18884 1.52863 GPRESSAVG: 5570000 -1.68507 -23.1699 -1.78286 -23.4746 -4.24029 -6.12156 -1.12756 -6.27613 1.60888 TIMING: 5570000 CPU: 14589.4, 0.00256136/step Wall: 14589.4, 0.00256136/step, 3.15189 hours remaining, 209.121094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5570000 628.3633 1805.2505 1718.5589 114.9713 -212394.5283 18177.1379 0.0000 0.0000 34395.5854 -155554.6611 298.2964 -189950.2466 -155457.6012 298.2720 -80.2991 -50.4638 560684.8569 -1.4597 -1.4388 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5570000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5570000 WRITING COORDINATES TO RESTART FILE AT STEP 5570000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5570000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5571000 -16.5813 95.0902 66.0116 95.0895 70.0094 -84.2336 66.012 -84.2337 -172.276 GPRESSURE: 5571000 76.3376 42.3631 1.15728 88.422 85.0193 -99.9084 125.379 -31.7647 -179.374 PRESSAVG: 5571000 -50.7688 -20.1647 2.59693 -20.1647 47.1173 -11.3747 2.59695 -11.3747 31.9264 GPRESSAVG: 5571000 -50.7836 -20.1795 2.88991 -20.3277 47.2703 -11.3646 2.23793 -11.4102 32.116 TIMING: 5571000 CPU: 14593.7, 0.0043287/step Wall: 14593.7, 0.0043287/step, 5.32551 hours remaining, 209.246094 MB of memory in use. ENERGY: 5571000 598.4119 1786.4476 1725.2138 126.3802 -212244.7674 18089.6545 0.0000 0.0000 34486.1590 -155432.5005 299.0819 -189918.6595 -155334.5154 298.8801 -39.6158 -6.0056 559964.6989 9.4250 9.5342 PRESSURE: 5572000 159.312 58.9714 5.72475 58.9713 53.0849 -56.0487 5.72402 -56.0496 61.0478 GPRESSURE: 5572000 160.809 60.9049 -8.26437 47.1525 81.1332 -43.8448 -94.1236 0.81014 145.19 PRESSAVG: 5572000 -16.7907 1.14435 37.9962 1.14431 45.3569 17.0072 37.9962 17.0072 -33.9542 GPRESSAVG: 5572000 -16.8172 0.552409 37.938 1.57166 45.3321 16.7424 37.7566 17.101 -33.7646 TIMING: 5572000 CPU: 14596.2, 0.00255548/step Wall: 14596.2, 0.00255548/step, 3.14325 hours remaining, 209.246094 MB of memory in use. ENERGY: 5572000 594.3619 1802.4808 1711.0997 100.7976 -212412.5472 18295.0572 0.0000 0.0000 34425.4540 -155483.2960 298.5554 -189908.7500 -155392.0392 298.3612 91.1483 129.0439 562073.8580 -1.7960 -1.7499 LDB: ============= START OF LOAD BALANCING ============== 14600.2 LDB: ============== END OF LOAD BALANCING =============== 14600.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14600.2 LDB: ============= START OF LOAD BALANCING ============== 14600.4 LDB: Largest compute 5827 load 0.020156 is 16.8% of average load 0.119668 LDB: Average compute 0.001337 is 1.1% of average load 0.119668 LDB: TIME 14600.4 LOAD: AVG 0.119668 MAX 0.161892 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.297 MB LDB: TIME 14600.4 LOAD: AVG 0.119668 MAX 0.161892 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.5 MB LDB: TIME 14600.4 LOAD: AVG 0.119668 MAX 0.161892 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.5 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14600.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14600.4 PRESSURE: 5573000 3.56112 51.7609 -87.6345 51.7599 282.427 -29.9422 -87.6332 -29.9438 -132.492 GPRESSURE: 5573000 24.2625 9.9526 -118.11 56.0195 290.131 9.7224 -80.1088 -98.0423 -71.9449 PRESSAVG: 5573000 47.7186 32.1178 -4.85067 32.1178 7.8052 18.4491 -4.85065 18.4491 -31.1552 GPRESSAVG: 5573000 47.6969 32.2439 -4.98504 32.2289 7.64439 18.1186 -4.42014 18.2538 -30.8968 TIMING: 5573000 CPU: 14598.8, 0.00256845/step Wall: 14598.8, 0.00256845/step, 3.15848 hours remaining, 207.726562 MB of memory in use. ENERGY: 5573000 600.3122 1784.7918 1727.9236 107.8768 -212174.5833 18273.4364 0.0000 0.0000 34488.2794 -155191.9631 299.1002 -189680.2425 -155093.6664 299.1632 51.1656 80.8162 562334.3310 8.1229 8.1482 PRESSURE: 5574000 169.779 -22.0199 97.3197 -22.0206 -56.9956 -119.479 97.32 -119.477 -49.5151 GPRESSURE: 5574000 223.931 -60.6328 31.7299 -20.6412 0.991339 -105.092 102.193 -117.862 -55.5901 PRESSAVG: 5574000 -1.77521 8.16138 -25.3085 8.16137 1.5161 -6.62158 -25.3085 -6.62156 -8.14992 GPRESSAVG: 5574000 -1.79933 8.41772 -25.3382 8.11542 1.5601 -6.6112 -25.752 -6.25369 -8.13516 TIMING: 5574000 CPU: 14601.4, 0.00255291/step Wall: 14601.4, 0.00255291/step, 3.13866 hours remaining, 207.726562 MB of memory in use. ENERGY: 5574000 576.7371 1832.9363 1714.1746 99.0640 -212254.4091 18447.7221 0.0000 0.0000 34432.8288 -155150.9462 298.6193 -189583.7750 -155058.2716 299.5594 21.0895 56.4439 563163.8902 -2.8030 -2.7915 PRESSURE: 5575000 63.6915 -51.6805 63.3022 -51.68 -104.937 152.855 63.3028 152.855 46.2887 GPRESSURE: 5575000 79.2347 -74.3733 69.9977 -8.16753 -71.7636 158.211 41.2435 117.241 89.4507 PRESSAVG: 5575000 37.8467 -11.749 7.46195 -11.749 -8.50001 -24.9906 7.46196 -24.9906 -19.1177 GPRESSAVG: 5575000 37.6723 -11.6907 7.51398 -11.972 -8.34917 -24.9237 7.4219 -24.936 -19.3114 TIMING: 5575000 CPU: 14603.9, 0.00255985/step Wall: 14603.9, 0.00255985/step, 3.14649 hours remaining, 207.726562 MB of memory in use. ENERGY: 5575000 630.6917 1856.2482 1693.2318 115.6103 -212303.6019 18331.8384 0.0000 0.0000 34748.4192 -154927.5624 301.3563 -189675.9815 -154835.6385 300.5001 1.6811 32.3073 561808.4671 3.4096 3.3372 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5575000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5575000 WRITING COORDINATES TO RESTART FILE AT STEP 5575000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5575000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5576000 67.0271 103.193 -130.796 103.193 -165.787 91.6537 -130.796 91.6554 -57.0896 GPRESSURE: 5576000 121.028 84.9807 -140.568 148.243 -154.094 155.222 -115.74 123.632 -27.5139 PRESSAVG: 5576000 16.0293 14.0951 4.55765 14.095 -14.7508 18.0412 4.55768 18.0413 0.198569 GPRESSAVG: 5576000 16.2901 14.1598 4.64505 14.3975 -15.0803 18.3519 4.78905 17.9029 0.0614634 TIMING: 5576000 CPU: 14606.6, 0.0026995/step Wall: 14606.6, 0.0026995/step, 3.31739 hours remaining, 207.964844 MB of memory in use. ENERGY: 5576000 623.3713 1779.3726 1710.1366 97.5221 -211874.0193 18087.2160 0.0000 0.0000 34739.1385 -154837.2623 301.2758 -189576.4008 -154738.0938 300.7091 -51.9498 -20.1931 561966.9993 0.4923 0.4238 LDB: ============= START OF LOAD BALANCING ============== 14610.5 LDB: ============== END OF LOAD BALANCING =============== 14610.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14610.5 LDB: ============= START OF LOAD BALANCING ============== 14610.8 LDB: Largest compute 5826 load 0.020849 is 17.4% of average load 0.119544 LDB: Average compute 0.001340 is 1.1% of average load 0.119544 LDB: TIME 14610.8 LOAD: AVG 0.119544 MAX 0.16132 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.047 MB LDB: TIME 14610.8 LOAD: AVG 0.119544 MAX 0.16132 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.254 MB LDB: TIME 14610.8 LOAD: AVG 0.119544 MAX 0.16132 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.254 MB LDB: ============== END OF LOAD BALANCING =============== 14610.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14610.8 PRESSURE: 5577000 269.727 -211.02 67.1064 -211.021 -122.75 63.7725 67.1078 63.7727 10.5243 GPRESSURE: 5577000 309.799 -228.639 75.9836 -124.901 -111.097 131.838 -7.36275 65.9724 58.5407 PRESSAVG: 5577000 -4.43208 14.7082 -35.9909 14.7082 29.62 19.4397 -35.9909 19.4397 -5.8531 GPRESSAVG: 5577000 -4.22773 14.9874 -35.8231 14.0285 29.3789 19.3587 -36.5094 19.2079 -5.67018 TIMING: 5577000 CPU: 14609.2, 0.00259281/step Wall: 14609.2, 0.00259281/step, 3.18555 hours remaining, 208.734375 MB of memory in use. ENERGY: 5577000 598.5236 1786.6132 1725.4027 98.9199 -212489.4287 18515.5249 0.0000 0.0000 34631.9821 -155132.4623 300.3465 -189764.4444 -155039.2921 300.5363 52.5003 85.7476 561284.8158 6.4449 6.4937 PRESSURE: 5578000 -81.5654 141.032 -65.9706 141.031 38.4347 17.4562 -65.9708 17.4566 447.087 GPRESSURE: 5578000 -68.2138 98.8327 -38.8937 248.211 88.7956 42.6096 -98.7296 -11.3918 478.344 PRESSAVG: 5578000 13.6573 -29.3866 3.25502 -29.3866 -4.00546 -12.6271 3.25502 -12.6271 1.80146 GPRESSAVG: 5578000 13.5484 -29.576 2.90466 -29.32 -3.7821 -13.0258 3.61372 -12.5312 1.89867 TIMING: 5578000 CPU: 14611.8, 0.00255657/step Wall: 14611.8, 0.00255657/step, 3.14033 hours remaining, 208.734375 MB of memory in use. ENERGY: 5578000 590.3443 1818.5245 1733.4404 110.7124 -212242.9434 18405.5652 0.0000 0.0000 34502.5250 -155081.8316 299.2238 -189584.3566 -154984.1785 299.8511 134.6522 166.3085 561401.3845 3.8178 3.8883 PRESSURE: 5579000 -196.731 149.255 1.48475 149.254 -134.77 137.457 1.48421 137.456 -152.292 GPRESSURE: 5579000 -131.211 207.061 59.4454 122.93 -116.936 181.172 -13.8395 145.988 -137.804 PRESSAVG: 5579000 -10.566 10.6994 12.8704 10.6994 8.99888 4.69689 12.8704 4.69691 20.3421 GPRESSAVG: 5579000 -10.2993 10.7952 12.6839 11.031 8.69338 5.29502 12.9878 4.59859 20.3156 TIMING: 5579000 CPU: 14614.3, 0.00255661/step Wall: 14614.3, 0.00255661/step, 3.13966 hours remaining, 208.734375 MB of memory in use. ENERGY: 5579000 609.3773 1786.2842 1727.2192 103.3405 -211844.7846 17994.4075 0.0000 0.0000 34559.5997 -155064.5562 299.7188 -189624.1559 -154968.8775 300.2120 -161.2643 -128.6505 564406.5552 6.2583 6.2365 PRESSURE: 5580000 381.314 115.73 -1.44891 115.73 76.6927 81.2396 -1.44837 81.2401 310.2 GPRESSURE: 5580000 428.255 114.438 -26.9812 51.7405 123.703 61.1973 30.9753 80.6709 302.184 PRESSAVG: 5580000 7.61363 6.47438 9.54695 6.47435 -10.0914 -30.9288 9.54692 -30.9288 0.0308179 GPRESSAVG: 5580000 7.30356 6.57982 9.47863 6.00567 -10.0758 -31.3335 9.80834 -30.6959 0.0391619 TIMING: 5580000 CPU: 14616.9, 0.00256393/step Wall: 14616.9, 0.00256393/step, 3.14793 hours remaining, 208.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5580000 596.8177 1800.3821 1742.9334 100.8946 -212607.8118 18624.2397 0.0000 0.0000 34722.8788 -155019.6655 301.1348 -189742.5443 -154930.8883 299.8281 256.0688 284.7138 561334.4549 -0.8156 -0.9110 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5580000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5580000 WRITING COORDINATES TO RESTART FILE AT STEP 5580000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5580000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 14620.8 LDB: ============== END OF LOAD BALANCING =============== 14620.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14620.8 LDB: ============= START OF LOAD BALANCING ============== 14621.1 LDB: Largest compute 5826 load 0.020239 is 16.9% of average load 0.119581 LDB: Average compute 0.001341 is 1.1% of average load 0.119581 LDB: TIME 14621.1 LOAD: AVG 0.119581 MAX 0.162258 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.105 MB LDB: TIME 14621.1 LOAD: AVG 0.119581 MAX 0.162258 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.238 MB LDB: TIME 14621.1 LOAD: AVG 0.119581 MAX 0.162258 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.238 MB LDB: ============== END OF LOAD BALANCING =============== 14621.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14621.1 PRESSURE: 5581000 64.3102 -29.6148 -149.187 -29.6147 -92.2682 55.51 -149.187 55.5108 -125.095 GPRESSURE: 5581000 107.521 -41.8926 -132.346 39.1097 -98.2831 76.9146 -150.019 90.8331 -68.2578 PRESSAVG: 5581000 2.01039 1.55382 24.4076 1.55381 -13.2014 -10.2853 24.4076 -10.2853 24.4533 GPRESSAVG: 5581000 2.12827 1.27435 24.507 1.79506 -13.1646 -10.5094 24.3017 -10.0547 24.4402 TIMING: 5581000 CPU: 14619.5, 0.00259792/step Wall: 14619.5, 0.00259792/step, 3.18895 hours remaining, 207.503906 MB of memory in use. ENERGY: 5581000 609.7244 1775.7320 1721.5869 92.0962 -211907.2946 18097.5961 0.0000 0.0000 34448.0449 -155162.5142 298.7513 -189610.5591 -155065.5495 299.6238 -51.0176 -19.6733 561608.4383 4.4208 4.4680 PRESSURE: 5582000 -171.644 77.5985 60.749 77.5977 -113.398 -97.7559 60.7488 -97.7558 -150.929 GPRESSURE: 5582000 -150.424 64.2702 44.0501 47.0017 -91.2631 -119.732 6.19106 -123.866 -98.5523 PRESSAVG: 5582000 0.0309252 19.9663 -8.42226 19.9663 -11.5369 4.36271 -8.42229 4.36273 12.6109 GPRESSAVG: 5582000 -0.0281037 19.9056 -7.88387 19.764 -11.7444 4.59056 -8.70468 3.95061 12.8157 TIMING: 5582000 CPU: 14622, 0.00255533/step Wall: 14622, 0.00255533/step, 3.13595 hours remaining, 207.707031 MB of memory in use. ENERGY: 5582000 613.9215 1766.1860 1706.4823 100.1269 -212311.1824 18010.8744 0.0000 0.0000 34645.6337 -155467.9575 300.4649 -190113.5912 -155377.4372 300.0365 -145.3235 -113.4132 562909.3307 0.3683 0.3477 PRESSURE: 5583000 93.4756 -38.3762 76.5403 -38.3745 78.1646 49.0989 76.5393 49.0993 134.356 GPRESSURE: 5583000 89.7857 10.3397 103.163 -121.926 111.062 22.512 54.6864 30.9196 203.72 PRESSAVG: 5583000 -24.9674 -5.16712 -20.8808 -5.16709 30.5312 -21.9 -20.8809 -21.9 -6.03488 GPRESSAVG: 5583000 -24.7996 -4.79382 -21.0466 -4.89883 30.3229 -21.5636 -21.2269 -22.1249 -5.97682 TIMING: 5583000 CPU: 14624.6, 0.00255295/step Wall: 14624.6, 0.00255295/step, 3.13233 hours remaining, 207.691406 MB of memory in use. ENERGY: 5583000 612.2850 1739.8981 1717.6713 93.6274 -212160.4781 18188.4539 0.0000 0.0000 34451.3848 -155357.1576 298.7803 -189808.5424 -155259.5606 298.5482 101.9987 134.8560 561966.9572 -0.1570 -0.1512 PRESSURE: 5584000 171.036 78.0453 -174.04 78.0458 139.384 -87.4829 -174.04 -87.4822 100.732 GPRESSURE: 5584000 190.448 72.8859 -118.024 105.738 143.437 -151.869 -131.114 -105.666 169.714 PRESSAVG: 5584000 -15.7442 -28.7057 30.8437 -28.7057 35.1854 -7.11464 30.8437 -7.11463 -19.6612 GPRESSAVG: 5584000 -16.002 -28.8938 31.2935 -28.6316 35.2793 -7.32496 30.8958 -6.90116 -19.4169 TIMING: 5584000 CPU: 14627.1, 0.00255773/step Wall: 14627.1, 0.00255773/step, 3.13748 hours remaining, 207.691406 MB of memory in use. ENERGY: 5584000 593.2082 1808.1274 1716.6234 105.1379 -212673.6804 18539.6560 0.0000 0.0000 34605.5998 -155305.3276 300.1177 -189910.9275 -155202.4026 299.2632 137.0507 167.8664 562981.1504 -0.0733 -0.0465 LDB: ============= START OF LOAD BALANCING ============== 14631.1 LDB: ============== END OF LOAD BALANCING =============== 14631.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14631.1 LDB: ============= START OF LOAD BALANCING ============== 14631.3 LDB: Largest compute 5826 load 0.020344 is 17.0% of average load 0.119668 LDB: Average compute 0.001345 is 1.1% of average load 0.119668 LDB: TIME 14631.3 LOAD: AVG 0.119668 MAX 0.160676 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.512 MB LDB: TIME 14631.3 LOAD: AVG 0.119668 MAX 0.160676 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.715 MB LDB: TIME 14631.3 LOAD: AVG 0.119668 MAX 0.160676 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.715 MB LDB: ============== END OF LOAD BALANCING =============== 14631.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14631.3 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5585000 WRITING COORDINATES TO RESTART FILE AT STEP 5585000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5585000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5585000 -37.0244 -154.879 -47.7059 -154.879 -169.844 53.3958 -47.7052 53.3963 70.7848 GPRESSURE: 5585000 28.0707 -219.524 16.3735 -152.446 -214.579 82.3729 -138.617 46.8037 143.298 PRESSAVG: 5585000 11.9693 -4.45664 -17.1626 -4.45664 -21.6446 -8.62847 -17.1627 -8.62843 13.9648 GPRESSAVG: 5585000 12.052 -5.12697 -17.9917 -4.31051 -21.5624 -9.0111 -16.8375 -8.80119 13.7148 TIMING: 5585000 CPU: 14629.7, 0.00258809/step Wall: 14629.7, 0.00258809/step, 3.174 hours remaining, 208.531250 MB of memory in use. ENERGY: 5585000 613.1647 1797.4282 1725.1950 123.6202 -212531.1288 18194.9661 0.0000 0.0000 34542.2308 -155534.5238 299.5681 -190076.7545 -155439.8482 299.2291 -45.3613 -14.4034 560901.7152 1.4298 1.4015 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5585000 PRESSURE: 5586000 -6.41575 -51.4614 58.3974 -51.4626 -135.895 26.8364 58.3971 26.8371 -26.241 GPRESSURE: 5586000 53.9047 -89.6697 61.511 -76.2032 -83.1082 85.2588 106.321 -59.8033 -53.6142 PRESSAVG: 5586000 13.4862 3.49013 -4.55458 3.49011 5.04202 18.6894 -4.55458 18.6895 -13.3348 GPRESSAVG: 5586000 13.6909 3.39119 -4.32267 3.39551 5.1658 19.3326 -4.64102 18.6258 -13.4958 TIMING: 5586000 CPU: 14632.3, 0.00256618/step Wall: 14632.3, 0.00256618/step, 3.14643 hours remaining, 208.531250 MB of memory in use. ENERGY: 5586000 566.5715 1792.5471 1717.9130 108.0015 -211778.3523 18089.2410 0.0000 0.0000 34623.5458 -154880.5325 300.2733 -189504.0782 -154779.8566 299.5450 -56.1839 -27.6059 562803.5063 1.7311 1.7870 PRESSURE: 5587000 -135.239 -98.2056 -99.3193 -98.2055 118.739 42.9095 -99.3193 42.9101 -209.232 GPRESSURE: 5587000 -72.7483 -5.96244 -98.8744 -119.72 146.286 3.09172 -46.997 89.1609 -211.017 PRESSAVG: 5587000 15.6505 -14.9274 -30.6754 -14.9274 0.793209 -0.569495 -30.6754 -0.56949 12.2858 GPRESSAVG: 5587000 15.8078 -14.7529 -30.8709 -14.7106 0.2969 -1.18228 -30.747 -0.5635 12.523 TIMING: 5587000 CPU: 14634.9, 0.00257023/step Wall: 14634.9, 0.00257023/step, 3.15068 hours remaining, 208.550781 MB of memory in use. ENERGY: 5587000 596.5568 1729.3268 1713.5656 95.1061 -212310.0884 18253.0507 0.0000 0.0000 34440.5846 -155481.8978 298.6866 -189922.4825 -155387.8688 300.0114 -75.2443 -45.8264 562942.6731 9.5765 9.5426 PRESSURE: 5588000 181.082 57.653 61.3809 57.6518 -90.8897 7.75994 61.3806 7.76023 24.2793 GPRESSURE: 5588000 176.275 9.31244 81.2611 93.146 -25.2517 14.0516 89.9537 -31.017 62.1541 PRESSAVG: 5588000 13.0337 -1.32949 -11.1935 -1.3295 18.3513 31.8897 -11.1936 31.8897 -29.2613 GPRESSAVG: 5588000 12.7618 -1.30828 -10.8182 -2.00577 18.4202 31.5863 -11.2226 32.3093 -29.2901 TIMING: 5588000 CPU: 14637.4, 0.0025706/step Wall: 14637.4, 0.0025706/step, 3.15041 hours remaining, 208.621094 MB of memory in use. ENERGY: 5588000 605.0232 1810.6161 1742.6663 94.8067 -212219.2013 18178.3179 0.0000 0.0000 34684.0258 -155103.7453 300.7979 -189787.7711 -155011.7799 299.7962 38.1573 71.0591 562578.7585 0.7079 0.6306 LDB: ============= START OF LOAD BALANCING ============== 14641.4 LDB: ============== END OF LOAD BALANCING =============== 14641.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14641.4 LDB: ============= START OF LOAD BALANCING ============== 14641.6 LDB: Largest compute 5826 load 0.019596 is 16.4% of average load 0.119673 LDB: Average compute 0.001342 is 1.1% of average load 0.119673 LDB: TIME 14641.6 LOAD: AVG 0.119673 MAX 0.164012 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.945 MB LDB: TIME 14641.6 LOAD: AVG 0.119673 MAX 0.164012 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.02 MB LDB: TIME 14641.6 LOAD: AVG 0.119673 MAX 0.164012 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.02 MB LDB: ============== END OF LOAD BALANCING =============== 14641.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14641.6 PRESSURE: 5589000 -107.774 -3.68153 -27.6811 -3.68259 -74.3937 21.5226 -27.6813 21.5207 65.1774 GPRESSURE: 5589000 -109.715 -29.4773 -59.3826 -16.627 -32.0809 -67.9498 24.7314 74.0696 122.599 PRESSAVG: 5589000 -5.11517 -1.84537 -27.3606 -1.84539 17.8185 -3.76163 -27.3606 -3.76163 -23.104 GPRESSAVG: 5589000 -5.21497 -1.78198 -27.6316 -1.45666 17.6058 -3.44176 -26.8272 -3.47974 -22.9726 TIMING: 5589000 CPU: 14640, 0.002587/step Wall: 14640, 0.002587/step, 3.1698 hours remaining, 208.644531 MB of memory in use. ENERGY: 5589000 590.3765 1803.3881 1740.6551 108.4531 -211634.9170 18080.2014 0.0000 0.0000 34570.1442 -154741.6986 299.8102 -189311.8428 -154645.8608 299.9727 -38.9967 -6.3988 563674.1279 -3.4669 -3.5273 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5590000 WRITING COORDINATES TO RESTART FILE AT STEP 5590000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5590000 37.3999 0.840468 -214.315 0.839932 -1.47677 -19.3828 -214.314 -19.3822 -64.3531 GPRESSURE: 5590000 115.724 34.5402 -211.911 14.201 -21.2265 -23.2811 -201.707 -49.4323 -28.8253 PRESSAVG: 5590000 17.815 34.3051 -13.6032 34.3051 0.210863 -6.28424 -13.6032 -6.28425 -0.514341 GPRESSAVG: 5590000 17.7347 34.2169 -13.786 34.4026 0.174086 -6.02685 -13.7152 -7.39097 -0.694937 TIMING: 5590000 CPU: 14642.7, 0.00262813/step Wall: 14642.7, 0.00262813/step, 3.21945 hours remaining, 208.644531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5590000 640.8874 1882.0226 1719.8979 106.2910 -212254.8688 18447.3919 0.0000 0.0000 34454.9131 -155003.4650 298.8109 -189458.3781 -154909.1730 300.4682 -9.4766 21.8908 562841.4805 5.8372 5.7379 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5590000 WRITING VELOCITIES TO RESTART FILE AT STEP 5590000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5591000 71.9472 -229.177 -144.837 -229.177 55.476 -88.9925 -144.837 -88.9921 247.253 GPRESSURE: 5591000 137.886 -212.756 -73.1023 -201.911 93.4096 -130.877 -217.149 77.809 261.528 PRESSAVG: 5591000 36.9341 12.1805 -12.3158 12.1805 -30.3511 -8.00429 -12.3158 -8.0043 15.4504 GPRESSAVG: 5591000 36.6636 12.357 -12.2155 11.9133 -30.0197 -8.5017 -12.3237 -7.50568 15.6655 TIMING: 5591000 CPU: 14645.2, 0.00256611/step Wall: 14645.2, 0.00256611/step, 3.14277 hours remaining, 208.644531 MB of memory in use. ENERGY: 5591000 603.7659 1788.9740 1732.4297 94.8690 -212241.3453 18319.0911 0.0000 0.0000 34544.1336 -155158.0820 299.5846 -189702.2155 -155066.7895 299.8009 124.8920 164.2746 561506.7592 7.3445 7.4365 PRESSURE: 5592000 124.371 -196.702 93.2431 -196.701 113.27 53.0162 93.2428 53.0173 -129.871 GPRESSURE: 5592000 135.833 -192.915 23.3296 -193.153 123.341 34.8947 99.0673 77.4664 -34.6944 PRESSAVG: 5592000 -10.8505 -34.5106 16.8465 -34.5105 -4.88977 -30.5939 16.8465 -30.5939 4.13731 GPRESSAVG: 5592000 -10.4612 -34.851 16.7912 -34.289 -5.20011 -30.0937 16.9395 -30.6642 4.112 TIMING: 5592000 CPU: 14647.8, 0.00255435/step Wall: 14647.8, 0.00255435/step, 3.12766 hours remaining, 208.644531 MB of memory in use. ENERGY: 5592000 604.8779 1878.7563 1678.4935 100.4113 -212437.6152 18362.9674 0.0000 0.0000 34754.6100 -155057.4988 301.4100 -189812.1089 -154958.7631 299.8588 35.9232 74.8265 563287.9561 -3.8677 -3.8498 LDB: ============= START OF LOAD BALANCING ============== 14651.7 LDB: ============== END OF LOAD BALANCING =============== 14651.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14651.7 LDB: ============= START OF LOAD BALANCING ============== 14652 LDB: Largest compute 5826 load 0.019411 is 16.2% of average load 0.119596 LDB: Average compute 0.001344 is 1.1% of average load 0.119596 LDB: TIME 14652 LOAD: AVG 0.119596 MAX 0.163495 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.695 MB LDB: TIME 14652 LOAD: AVG 0.119596 MAX 0.163495 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.898 MB LDB: TIME 14652 LOAD: AVG 0.119596 MAX 0.163495 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.898 MB LDB: ============== END OF LOAD BALANCING =============== 14652 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14652 PRESSURE: 5593000 39.6382 0.44192 -154.105 0.442585 157.541 -82.4972 -154.105 -82.4977 -251.2 GPRESSURE: 5593000 33.6879 131.244 -89.0501 -60.1347 154.848 -58.3463 -177.708 -81.7693 -157.647 PRESSAVG: 5593000 23.1168 -15.1658 -1.652 -15.1659 -5.6694 -25.1518 -1.65199 -25.1519 -14.3413 GPRESSAVG: 5593000 23.0412 -15.3015 -1.2905 -14.5433 -5.78043 -25.4731 -2.13966 -25.3081 -14.1011 TIMING: 5593000 CPU: 14650.3, 0.00256928/step Wall: 14650.3, 0.00256928/step, 3.14522 hours remaining, 208.386719 MB of memory in use. ENERGY: 5593000 563.5925 1818.0506 1706.0993 104.3629 -212032.8299 18117.7831 0.0000 0.0000 34460.3621 -155262.5794 298.8581 -189722.9415 -155172.5732 299.6113 -18.0068 10.2964 560815.0170 1.0354 1.0532 PRESSURE: 5594000 68.1838 -0.220757 75.7024 -0.220872 -91.1077 -7.06616 75.7028 -7.06809 340.889 GPRESSURE: 5594000 94.5192 -0.87479 74.1882 31.9593 -43.7525 -53.3405 130.79 106.74 365.939 PRESSAVG: 5594000 38.2843 1.71007 -27.7492 1.71007 -2.63719 -0.284304 -27.7492 -0.284322 -37.8217 GPRESSAVG: 5594000 38.2685 1.97902 -27.9533 1.42955 -2.45954 -0.00224787 -27.6842 0.12564 -38.1986 TIMING: 5594000 CPU: 14652.9, 0.00255951/step Wall: 14652.9, 0.00255951/step, 3.13256 hours remaining, 208.589844 MB of memory in use. ENERGY: 5594000 571.1558 1829.3526 1689.1746 96.0722 -212431.8866 18425.1505 0.0000 0.0000 34455.3338 -155365.6472 298.8145 -189820.9809 -155277.8526 299.2395 105.9882 138.9020 561552.1602 -0.7248 -0.7966 PRESSURE: 5595000 35.7359 100.771 87.3259 100.77 -78.8767 -63.733 87.327 -63.7328 96.5513 GPRESSURE: 5595000 67.7756 -9.79751 83.1538 143.899 -58.6861 -42.3734 105.109 -109.395 150.543 PRESSAVG: 5595000 16.1287 3.48485 16.7979 3.48486 -22.7414 27.2281 16.7978 27.2281 11.7946 GPRESSAVG: 5595000 15.9849 2.99804 16.714 3.57776 -22.4106 27.0909 16.5533 26.6323 11.7979 TIMING: 5595000 CPU: 14655.5, 0.00257284/step Wall: 14655.5, 0.00257284/step, 3.14816 hours remaining, 208.589844 MB of memory in use. ENERGY: 5595000 610.9786 1772.4800 1726.1709 96.0578 -212080.1818 18159.2737 0.0000 0.0000 34470.6462 -155244.5745 298.9473 -189715.2207 -155153.7407 299.6861 17.8035 53.2110 562077.1272 1.7273 1.7907 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5595000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5595000 WRITING COORDINATES TO RESTART FILE AT STEP 5595000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5595000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5596000 -370.74 -102.147 37.9914 -102.147 -275.334 108.84 37.9921 108.84 -65.3939 GPRESSURE: 5596000 -341.028 -75.9932 -13.7733 -68.7865 -220.592 89.1406 78.4788 59.4428 -40.7182 PRESSAVG: 5596000 -13.0743 18.8097 -8.46602 18.8097 4.58675 -14.9469 -8.46605 -14.9469 -6.21369 GPRESSAVG: 5596000 -13.0748 18.9535 -9.02396 18.6153 4.44695 -14.8437 -8.3737 -14.3947 -6.2254 TIMING: 5596000 CPU: 14658.1, 0.00258874/step Wall: 14658.1, 0.00258874/step, 3.16689 hours remaining, 208.589844 MB of memory in use. ENERGY: 5596000 607.8896 1866.5082 1710.9974 110.7005 -211843.2232 17817.0388 0.0000 0.0000 34246.5691 -155483.5197 297.0040 -189730.0888 -155387.7760 299.0551 -237.1560 -200.7795 562558.4299 -4.9004 -4.9511 LDB: ============= START OF LOAD BALANCING ============== 14662 LDB: ============== END OF LOAD BALANCING =============== 14662 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14662 LDB: ============= START OF LOAD BALANCING ============== 14662.3 LDB: Largest compute 5826 load 0.019968 is 16.7% of average load 0.119599 LDB: Average compute 0.001333 is 1.1% of average load 0.119599 LDB: TIME 14662.3 LOAD: AVG 0.119599 MAX 0.163435 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.098 MB LDB: TIME 14662.3 LOAD: AVG 0.119599 MAX 0.163435 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.098 MB LDB: TIME 14662.3 LOAD: AVG 0.119599 MAX 0.163435 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.098 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14662.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14662.3 PRESSURE: 5597000 -75.8816 188.23 -113.008 188.23 33.4513 81.2753 -113.007 81.2754 24.4503 GPRESSURE: 5597000 -1.74955 150.526 -162.067 255.615 99.2165 16.1198 -128.341 28.0555 -14.9064 PRESSAVG: 5597000 0.488914 17.8653 3.5508 17.8653 -22.9415 1.28718 3.55077 1.28719 18.4683 GPRESSAVG: 5597000 0.521814 18.2635 4.39818 17.6239 -22.5904 1.50645 3.36627 1.09428 18.312 TIMING: 5597000 CPU: 14660.7, 0.00258038/step Wall: 14660.7, 0.00258038/step, 3.15595 hours remaining, 207.046875 MB of memory in use. ENERGY: 5597000 576.1255 1810.8117 1699.5566 111.5856 -212407.5127 18331.7001 0.0000 0.0000 34513.7023 -155364.0310 299.3207 -189877.7333 -155269.4020 299.5309 -5.9934 27.5202 562776.8386 -1.3281 -1.2522 PRESSURE: 5598000 102.524 45.885 -88.2644 45.8854 -94.8309 55.9453 -88.2641 55.9471 266.531 GPRESSURE: 5598000 153.163 -19.0052 -76.3089 36.9459 -62.1011 14.0497 -110.252 70.4449 271.6 PRESSAVG: 5598000 36.5562 30.2819 8.41887 30.2819 -12.6196 5.93322 8.41891 5.93322 -14.3504 GPRESSAVG: 5598000 36.3598 30.0767 8.18049 30.6158 -12.8441 5.67004 8.67656 6.52519 -14.0332 TIMING: 5598000 CPU: 14663.2, 0.00257067/step Wall: 14663.2, 0.00257067/step, 3.14335 hours remaining, 207.472656 MB of memory in use. ENERGY: 5598000 599.1342 1801.8780 1729.0927 105.6729 -212339.6683 18282.5968 0.0000 0.0000 34569.1997 -155252.0939 299.8020 -189821.2937 -155159.5692 299.7744 91.4080 120.8875 561923.6842 3.1954 3.1608 PRESSURE: 5599000 -40.7166 -8.56306 23.2875 -8.56304 -417.293 -96.1246 23.2887 -96.1224 -176.358 GPRESSURE: 5599000 48.7847 -3.88692 -23.7748 12.6166 -415.869 -78.7109 18.5446 -104.014 -161.019 PRESSAVG: 5599000 -11.7623 17.6923 9.96545 17.6923 16.2718 -27.3397 9.96547 -27.3397 -4.48432 GPRESSAVG: 5599000 -11.5096 18.0982 10.1821 17.6367 16.3852 -27.1536 9.66395 -27.4824 -4.77918 TIMING: 5599000 CPU: 14665.8, 0.00257162/step Wall: 14665.8, 0.00257162/step, 3.14381 hours remaining, 207.472656 MB of memory in use. ENERGY: 5599000 601.6635 1772.1217 1708.2282 101.7844 -212167.2615 17971.6585 0.0000 0.0000 34477.2517 -155534.5535 299.0046 -190011.8052 -155435.8101 298.9149 -211.4559 -176.0344 561099.4445 0.0084 0.0321 PRESSURE: 5600000 95.4262 63.7355 -37.9852 63.7352 -256.588 10.7878 -37.9857 10.7876 239.749 GPRESSURE: 5600000 75.2363 30.2019 -67.3229 74.3899 -172.765 20.5673 -68.5024 52.0578 283.007 PRESSAVG: 5600000 7.97352 28.5679 -19.2719 28.5679 -36.721 -13.2223 -19.2719 -13.2223 20.109 GPRESSAVG: 5600000 7.80528 28.1956 -19.6115 28.6107 -36.5904 -12.7629 -19.3373 -13.4122 20.3064 TIMING: 5600000 CPU: 14668.4, 0.00257659/step Wall: 14668.4, 0.00257659/step, 3.14916 hours remaining, 207.472656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5600000 597.9398 1863.9135 1690.9989 97.2811 -212968.9785 18527.5310 0.0000 0.0000 34426.0398 -155765.2742 298.5605 -190191.3141 -155675.7564 298.6013 26.1955 61.8263 560686.2461 -2.8795 -2.8263 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5600000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5600000 WRITING COORDINATES TO RESTART FILE AT STEP 5600000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5600000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 14672.3 LDB: ============== END OF LOAD BALANCING =============== 14672.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14672.3 LDB: ============= START OF LOAD BALANCING ============== 14672.6 LDB: Largest compute 5826 load 0.019808 is 16.6% of average load 0.119637 LDB: Average compute 0.001333 is 1.1% of average load 0.119637 LDB: TIME 14672.6 LOAD: AVG 0.119637 MAX 0.162673 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.285 MB LDB: TIME 14672.6 LOAD: AVG 0.119637 MAX 0.162673 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.359 MB LDB: TIME 14672.6 LOAD: AVG 0.119637 MAX 0.162673 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.359 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14672.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14672.6 PRESSURE: 5601000 193.174 -44.9395 -34.7323 -44.9395 51.7768 256.406 -34.732 256.406 -6.18526 GPRESSURE: 5601000 197.94 -84.8495 -1.59517 1.26423 54.9767 105.481 -75.8588 250.874 80.8568 PRESSAVG: 5601000 6.3218 6.44622 4.85504 6.44624 -30.3359 26.7079 4.85507 26.7079 7.25541 GPRESSAVG: 5601000 6.35546 6.13192 5.24984 6.4482 -30.563 26.2215 4.7926 26.7444 7.01306 TIMING: 5601000 CPU: 14671, 0.00259385/step Wall: 14671, 0.00259385/step, 3.16954 hours remaining, 208.898438 MB of memory in use. ENERGY: 5601000 628.0224 1746.2014 1709.6688 102.9620 -212764.9116 18535.1721 0.0000 0.0000 34455.6258 -155587.2591 298.8171 -190042.8849 -155497.7790 298.5995 79.5887 111.2578 560909.2336 -5.5862 -5.7315 PRESSURE: 5602000 -65.2118 -101.368 -130.564 -101.369 77.0731 -84.2665 -130.565 -84.266 -196.604 GPRESSURE: 5602000 -10.6573 -131.795 -164.462 -127.879 88.136 -132.24 -32.746 -11.9743 -171.137 PRESSAVG: 5602000 31.8866 37.3771 -0.628416 37.3771 -10.1958 -4.38268 -0.628423 -4.38266 -20.3565 GPRESSAVG: 5602000 31.6873 37.1653 -0.933872 37.3886 -10.4242 -3.98144 -0.106137 -4.36871 -20.1408 TIMING: 5602000 CPU: 14673.5, 0.00256319/step Wall: 14673.5, 0.00256319/step, 3.13136 hours remaining, 209.339844 MB of memory in use. ENERGY: 5602000 593.8033 1827.2039 1723.9368 83.8182 -212534.1093 18187.4212 0.0000 0.0000 34383.3443 -155734.5816 298.1902 -190117.9259 -155648.3984 298.9255 -61.5808 -31.2195 559971.6191 0.4448 0.3741 PRESSURE: 5603000 -324.076 69.0324 95.2696 69.0313 -381.172 74.5302 95.2694 74.5309 -143.374 GPRESSURE: 5603000 -307.984 90.003 59.7484 31.9386 -312.07 115.59 143.945 115.485 -126.328 PRESSAVG: 5603000 24.4888 -6.22027 -6.38873 -6.22029 -10.8495 -14.0405 -6.3887 -14.0404 3.62603 GPRESSAVG: 5603000 24.5329 -6.13624 -6.29813 -6.12794 -10.8001 -14.0194 -6.25629 -13.6868 3.79594 TIMING: 5603000 CPU: 14676.1, 0.00256713/step Wall: 14676.1, 0.00256713/step, 3.13547 hours remaining, 209.339844 MB of memory in use. ENERGY: 5603000 582.5650 1767.1439 1707.7884 96.7465 -212051.8633 17868.4971 0.0000 0.0000 34445.6708 -155583.4517 298.7307 -190029.1225 -155493.9424 298.4885 -282.8743 -248.7939 562207.2422 5.7551 5.8429 PRESSURE: 5604000 39.7858 -157.156 -58.6111 -157.157 -215.524 29.9649 -58.6111 29.9649 -19.4908 GPRESSURE: 5604000 44.6259 -153.513 -96.4325 -143.287 -147.987 -29.9846 -58.6293 64.8639 14.2686 PRESSAVG: 5604000 35.1143 -10.5345 -5.23355 -10.5345 -7.70892 8.87244 -5.23355 8.87246 -22.9534 GPRESSAVG: 5604000 34.9683 -10.2412 -5.16474 -10.5999 -7.6341 8.73866 -5.91141 8.7521 -22.9201 TIMING: 5604000 CPU: 14678.7, 0.00256062/step Wall: 14678.7, 0.00256062/step, 3.1268 hours remaining, 209.339844 MB of memory in use. ENERGY: 5604000 616.3635 1820.3053 1729.5391 103.1532 -212888.5654 18411.1558 0.0000 0.0000 34248.6929 -155959.3558 297.0224 -190208.0487 -155865.1968 297.3894 -65.0765 -29.6974 563525.4009 1.4840 1.4714 LDB: ============= START OF LOAD BALANCING ============== 14682.6 LDB: ============== END OF LOAD BALANCING =============== 14682.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14682.6 LDB: ============= START OF LOAD BALANCING ============== 14682.8 LDB: Largest compute 5826 load 0.019686 is 16.5% of average load 0.119633 LDB: Average compute 0.001339 is 1.1% of average load 0.119633 LDB: TIME 14682.8 LOAD: AVG 0.119633 MAX 0.162415 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.047 MB LDB: TIME 14682.8 LOAD: AVG 0.119633 MAX 0.162415 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.25 MB LDB: TIME 14682.8 LOAD: AVG 0.119633 MAX 0.162415 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.25 MB LDB: ============== END OF LOAD BALANCING =============== 14682.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14682.8 PRESSURE: 5605000 -143.565 -50.4971 64.63 -50.4961 37.6333 -7.26762 64.6295 -7.26683 -88.9008 GPRESSURE: 5605000 -94.5436 -80.3276 -29.3657 -83.5803 68.684 61.3161 150.963 -84.4683 -73.0123 PRESSAVG: 5605000 23.6954 -5.68965 11.1731 -5.68965 -12.0929 11.5008 11.1732 11.5008 0.282064 GPRESSAVG: 5605000 23.5753 -5.64062 11.1615 -5.66021 -12.2446 11.1495 11.1351 11.6582 0.36242 TIMING: 5605000 CPU: 14681.2, 0.00257298/step Wall: 14681.2, 0.00257298/step, 3.14118 hours remaining, 210.128906 MB of memory in use. ENERGY: 5605000 585.3321 1742.1225 1728.6405 113.6201 -213249.1756 18540.4550 0.0000 0.0000 34538.2857 -156000.7197 299.5339 -190539.0054 -155906.0810 297.9570 -64.9442 -32.9573 562526.2059 3.9615 3.8977 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5605000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5605000 WRITING COORDINATES TO RESTART FILE AT STEP 5605000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5605000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5606000 16.7836 -55.796 -21.0389 -55.797 129.735 113.666 -21.039 113.668 -46.7387 GPRESSURE: 5606000 64.3889 -2.59739 -33.7509 -25.8362 192.737 116.863 -40.9039 107.244 -55.9291 PRESSAVG: 5606000 8.46896 8.00016 -25.7114 8.00015 2.61689 -4.25457 -25.7114 -4.25459 -11.1632 GPRESSAVG: 5606000 8.56442 7.93102 -25.4464 8.07506 2.61035 -4.01227 -26.0666 -4.327 -11.2973 TIMING: 5606000 CPU: 14683.9, 0.0026254/step Wall: 14683.9, 0.0026254/step, 3.20445 hours remaining, 210.332031 MB of memory in use. ENERGY: 5606000 638.5401 1784.3318 1740.0000 95.8535 -212442.6945 18326.3874 0.0000 0.0000 34364.5524 -155493.0293 298.0272 -189857.5818 -155404.2868 298.2830 33.2601 67.0655 560366.6059 -0.0258 -0.0408 PRESSURE: 5607000 44.6986 -61.9924 -63.4466 -61.9927 254.068 -145.156 -63.4473 -145.157 -180.226 GPRESSURE: 5607000 83.9185 -97.8776 -14.7646 -48.7387 274.088 -159.315 -125.609 -83.733 -142.805 PRESSAVG: 5607000 -5.44958 -23.8887 15.1284 -23.8887 12.8378 -6.35152 15.1284 -6.35148 -3.81784 GPRESSAVG: 5607000 -5.32157 -24.104 14.4126 -23.8508 12.3911 -6.49897 15.2772 -6.53783 -3.30659 TIMING: 5607000 CPU: 14686.4, 0.00257254/step Wall: 14686.4, 0.00257254/step, 3.13921 hours remaining, 210.332031 MB of memory in use. ENERGY: 5607000 599.2333 1793.6477 1736.7723 104.0581 -212503.7114 18200.0914 0.0000 0.0000 34567.8951 -155502.0134 299.7907 -190069.9085 -155405.6594 299.0454 39.5136 71.7338 560238.3000 1.1901 1.2543 PRESSURE: 5608000 169.116 2.46464 41.1897 2.4635 83.5005 118.084 41.1893 118.084 -60.6339 GPRESSURE: 5608000 178.15 -62.8307 72.5124 65.2619 199.364 76.2567 80.9347 133.446 -86.4869 PRESSAVG: 5608000 17.9056 -26.7078 23.7533 -26.7078 9.80878 3.22211 23.7534 3.22212 -18.0712 GPRESSAVG: 5608000 17.9128 -26.5075 23.9363 -26.3954 9.90885 3.16055 24.0931 2.98475 -18.2104 TIMING: 5608000 CPU: 14689, 0.00256976/step Wall: 14689, 0.00256976/step, 3.1351 hours remaining, 210.332031 MB of memory in use. ENERGY: 5608000 605.6766 1814.7507 1723.0582 100.1617 -212863.1009 18395.5173 0.0000 0.0000 34637.2187 -155586.7175 300.3919 -190223.9363 -155488.9882 299.1430 63.9940 97.0090 560325.1092 3.2144 3.2038 LDB: ============= START OF LOAD BALANCING ============== 14692.9 LDB: ============== END OF LOAD BALANCING =============== 14692.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14692.9 LDB: ============= START OF LOAD BALANCING ============== 14693.2 LDB: Largest compute 5826 load 0.019747 is 16.5% of average load 0.119627 LDB: Average compute 0.001336 is 1.1% of average load 0.119627 LDB: TIME 14693.2 LOAD: AVG 0.119627 MAX 0.162031 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.648 MB LDB: TIME 14693.2 LOAD: AVG 0.119627 MAX 0.162031 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.652 MB LDB: TIME 14693.2 LOAD: AVG 0.119627 MAX 0.162031 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.652 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14693.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14693.2 PRESSURE: 5609000 34.7237 -6.93468 -40.113 -6.93594 -187.889 25.9093 -40.112 25.9104 281.186 GPRESSURE: 5609000 39.4321 -0.922744 -49.615 58.0623 -150.683 -24.6017 -78.664 60.9278 327.381 PRESSAVG: 5609000 50.9961 -15.5159 5.92413 -15.5159 -31.6896 -21.9299 5.92412 -21.9299 -23.0618 GPRESSAVG: 5609000 50.8656 -15.7355 6.18543 -15.5155 -31.6194 -21.9444 5.78153 -21.6748 -23.1383 TIMING: 5609000 CPU: 14691.6, 0.00258156/step Wall: 14691.6, 0.00258156/step, 3.14878 hours remaining, 209.539062 MB of memory in use. ENERGY: 5609000 628.2384 1834.8116 1687.1008 115.7244 -213206.5354 18648.9982 0.0000 0.0000 34641.6269 -155650.0351 300.4302 -190291.6620 -155554.7387 298.9609 42.6735 72.0433 561256.4662 -1.2518 -1.2974 PRESSURE: 5610000 -47.2143 63.2373 48.6692 63.2376 -270.213 178.252 48.6693 178.252 -164.118 GPRESSURE: 5610000 -90.9789 27.1619 40.2316 -41.0621 -186.622 129.005 20.2353 221.021 -107.584 PRESSAVG: 5610000 24.1054 29.0931 15.2344 29.0931 4.75611 12.5791 15.2343 12.5791 -29.3664 GPRESSAVG: 5610000 24.1213 29.5741 14.8966 28.9097 4.61307 12.8779 14.7302 12.315 -29.2824 TIMING: 5610000 CPU: 14694.1, 0.00256675/step Wall: 14694.1, 0.00256675/step, 3.13001 hours remaining, 209.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5610000 594.8120 1767.3398 1708.4924 89.8365 -212035.6127 17945.6494 0.0000 0.0000 34500.5014 -155428.9811 299.2062 -189929.4826 -155336.6331 299.0687 -160.5152 -128.3950 563585.8162 -0.1683 -0.1827 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5610000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5610000 WRITING COORDINATES TO RESTART FILE AT STEP 5610000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5610000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5611000 159.758 -36.7109 -117.136 -36.7123 -103.111 4.54515 -117.135 4.54531 56.3883 GPRESSURE: 5611000 163.812 -80.5212 -68.6742 -52.4449 -91.7079 10.0833 -177.262 -1.05777 127.637 PRESSAVG: 5611000 53.9149 -2.24995 12.8701 -2.24995 -15.1848 -9.85457 12.8701 -9.85453 -31.2819 GPRESSAVG: 5611000 54.0074 -2.62665 12.9696 -2.38642 -14.8658 -10.0522 13.2297 -9.87016 -31.5205 TIMING: 5611000 CPU: 14696.8, 0.00261755/step Wall: 14696.8, 0.00261755/step, 3.19122 hours remaining, 209.929688 MB of memory in use. ENERGY: 5611000 600.4457 1800.6356 1710.2758 100.8311 -212471.4919 18268.2293 0.0000 0.0000 34552.4917 -155438.5827 299.6571 -189991.0745 -155345.6263 298.4971 37.6784 66.5805 559758.1085 2.4827 2.5404 PRESSURE: 5612000 29.6294 -22.9718 10.4233 -22.9712 -209.915 -170.299 10.4234 -170.3 -104.83 GPRESSURE: 5612000 35.6368 46.0915 50.3025 -2.79703 -155.541 -126.301 14.4415 -128.465 -61.2822 PRESSAVG: 5612000 -7.62496 5.52488 10.1603 5.52489 -23.3348 -2.78774 10.1603 -2.78777 24.7246 GPRESSAVG: 5612000 -7.53564 6.23662 9.78959 5.17974 -23.6187 -2.66972 9.98428 -2.42632 25.1076 TIMING: 5612000 CPU: 14699.3, 0.00256482/step Wall: 14699.3, 0.00256482/step, 3.12623 hours remaining, 209.929688 MB of memory in use. ENERGY: 5612000 602.3764 1807.0673 1714.3190 92.3511 -212381.6584 18182.6823 0.0000 0.0000 34549.0776 -155433.7847 299.6275 -189982.8623 -155337.0082 299.1070 -95.0384 -60.3953 562915.7654 -2.0784 -2.0156 LDB: ============= START OF LOAD BALANCING ============== 14703.3 LDB: ============== END OF LOAD BALANCING =============== 14703.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14703.3 LDB: ============= START OF LOAD BALANCING ============== 14703.5 LDB: Largest compute 5826 load 0.020451 is 17.1% of average load 0.119612 LDB: Average compute 0.001346 is 1.1% of average load 0.119612 LDB: TIME 14703.5 LOAD: AVG 0.119612 MAX 0.161643 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.168 MB LDB: TIME 14703.5 LOAD: AVG 0.119612 MAX 0.161643 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.172 MB LDB: TIME 14703.5 LOAD: AVG 0.119612 MAX 0.161643 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.172 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14703.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14703.5 PRESSURE: 5613000 98.8372 27.2922 -5.96995 27.2915 197.792 -1.56152 -5.97045 -1.5604 -48.5109 GPRESSURE: 5613000 164.208 66.8203 23.6296 25.3885 207.73 -1.84903 50.8479 -69.2884 -19.8133 PRESSAVG: 5613000 18.4043 22.3788 -11.6566 22.3788 -55.7547 -0.572349 -11.6567 -0.572373 46.4733 GPRESSAVG: 5613000 18.2472 21.929 -11.3757 22.5763 -55.4647 -0.931552 -11.304 -0.779197 46.2047 TIMING: 5613000 CPU: 14701.9, 0.0025867/step Wall: 14701.9, 0.0025867/step, 3.15218 hours remaining, 209.609375 MB of memory in use. ENERGY: 5613000 647.7145 1754.9857 1706.7523 108.4965 -212689.7566 18520.3096 0.0000 0.0000 34399.1101 -155552.3878 298.3269 -189951.4979 -155462.1504 298.9240 82.7060 117.3749 561380.6438 3.0410 2.9957 PRESSURE: 5614000 182.509 -76.8057 6.06402 -76.8062 -27.7205 -6.97888 6.06432 -6.98038 -29.1509 GPRESSURE: 5614000 227.015 -103.624 -48.0188 -66.43 23.3853 -1.70919 3.18526 -4.81 -5.1641 PRESSAVG: 5614000 -1.06995 11.7525 -20.3901 11.7526 -15.5247 -12.9616 -20.3902 -12.9616 10.8022 GPRESSAVG: 5614000 -0.939551 11.6945 -20.2805 12.1212 -15.4964 -12.5089 -20.8009 -13.2788 10.636 TIMING: 5614000 CPU: 14704.5, 0.00256089/step Wall: 14704.5, 0.00256089/step, 3.12001 hours remaining, 209.812500 MB of memory in use. ENERGY: 5614000 597.2147 1783.6186 1720.8642 113.1210 -212486.3692 18436.0072 0.0000 0.0000 34541.8347 -155293.7088 299.5647 -189835.5435 -155202.4527 298.6861 41.8793 81.7455 562843.6018 -1.9308 -1.9333 PRESSURE: 5615000 4.79621 69.0137 -2.88407 69.0135 -22.5821 52.9186 -2.88395 52.9189 -39.7793 GPRESSURE: 5615000 35.3601 64.2407 -57.1474 68.8935 -23.5254 103.804 120.158 86.6254 30.4469 PRESSAVG: 5615000 22.3038 8.88138 4.21025 8.88138 -15.1448 -10.9254 4.21025 -10.9254 14.275 GPRESSAVG: 5615000 22.5192 8.72658 4.56206 8.63854 -15.3198 -10.7987 4.03573 -10.7183 14.4799 TIMING: 5615000 CPU: 14707, 0.00256828/step Wall: 14707, 0.00256828/step, 3.12831 hours remaining, 209.812500 MB of memory in use. ENERGY: 5615000 557.5868 1760.7407 1730.7217 102.5778 -212034.2552 18259.2772 0.0000 0.0000 34313.0159 -155310.3352 297.5803 -189623.3510 -155225.6038 299.0218 -19.1884 14.0938 562934.8655 7.1447 7.2265 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5615000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5615000 WRITING COORDINATES TO RESTART FILE AT STEP 5615000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5615000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5616000 -206.759 88.3623 44.7408 88.3622 364.799 55.5036 44.7404 55.5027 -13.7001 GPRESSURE: 5616000 -170.092 20.045 36.4079 26.3361 400.043 52.8252 11.5592 6.60657 20.0329 PRESSAVG: 5616000 10.3582 15.1322 30.6131 15.1322 19.4582 3.60035 30.6131 3.60035 -11.5752 GPRESSAVG: 5616000 10.0445 15.7295 30.4654 15.0777 19.6113 3.86237 30.3898 3.57953 -11.4892 TIMING: 5616000 CPU: 14709.6, 0.00258737/step Wall: 14709.6, 0.00258737/step, 3.15085 hours remaining, 209.812500 MB of memory in use. ENERGY: 5616000 592.7533 1761.9595 1720.1266 101.6173 -212209.6843 18274.4446 0.0000 0.0000 34511.4068 -155247.3763 299.3008 -189758.7830 -155158.3822 298.9646 48.1132 83.3278 559072.6178 6.0804 6.0556 LDB: ============= START OF LOAD BALANCING ============== 14713.6 LDB: ============== END OF LOAD BALANCING =============== 14713.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14713.6 LDB: ============= START OF LOAD BALANCING ============== 14713.8 LDB: Largest compute 5826 load 0.020188 is 16.9% of average load 0.119573 LDB: Average compute 0.001343 is 1.1% of average load 0.119573 LDB: TIME 14713.8 LOAD: AVG 0.119573 MAX 0.161712 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.578 MB LDB: TIME 14713.8 LOAD: AVG 0.119573 MAX 0.161712 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.578 MB LDB: TIME 14713.8 LOAD: AVG 0.119573 MAX 0.161712 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.578 MB LDB: ============== END OF LOAD BALANCING =============== 14713.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14713.8 PRESSURE: 5617000 -226.151 -114.619 51.9242 -114.619 19.8517 -146.746 51.9248 -146.746 -70.4363 GPRESSURE: 5617000 -209.961 -144.013 42.5843 -39.2139 78.7406 -111.049 56.2414 -177.768 -46.7695 PRESSAVG: 5617000 13.7093 -27.9231 10.4499 -27.923 34.636 -27.6388 10.4499 -27.6389 -19.3964 GPRESSAVG: 5617000 13.8184 -27.5507 10.6288 -27.8459 34.73 -28.3119 10.8915 -27.5929 -19.4346 TIMING: 5617000 CPU: 14712.2, 0.0025762/step Wall: 14712.2, 0.0025762/step, 3.13652 hours remaining, 208.437500 MB of memory in use. ENERGY: 5617000 612.1358 1812.2870 1735.1309 105.2191 -212217.8118 18206.2335 0.0000 0.0000 34688.7378 -155058.0678 300.8387 -189746.8057 -154958.2859 299.7626 -92.2451 -59.3300 562961.4581 9.6496 9.7046 PRESSURE: 5618000 18.4609 84.3746 21.4268 84.3754 4.58086 -51.5205 21.4258 -51.5202 205.9 GPRESSURE: 5618000 57.4475 78.6044 34.1294 79.3701 19.4064 -38.6955 108.45 -73.3165 233.595 PRESSAVG: 5618000 -16.1026 7.55662 29.7429 7.55658 3.79293 -30.3869 29.7429 -30.3869 -8.53243 GPRESSAVG: 5618000 -16.1816 7.19008 29.4316 7.72415 3.70547 -30.4334 29.889 -30.3988 -8.35051 TIMING: 5618000 CPU: 14714.8, 0.0025681/step Wall: 14714.8, 0.0025681/step, 3.12595 hours remaining, 208.562500 MB of memory in use. ENERGY: 5618000 620.0839 1814.4215 1709.5980 102.6116 -212263.2712 18256.5505 0.0000 0.0000 34642.2477 -155117.7580 300.4355 -189760.0057 -155020.0442 300.2827 76.3140 103.4829 561146.0777 -6.9474 -6.9422 PRESSURE: 5619000 69.9045 34.1555 163.278 34.1559 98.9522 94.4883 163.278 94.4897 -215.256 GPRESSURE: 5619000 24.7841 84.7537 99.6102 -2.42638 149.863 79.812 186.7 133.87 -119.837 PRESSAVG: 5619000 0.591081 17.1344 -12.2416 17.1344 -29.0724 17.2921 -12.2416 17.2921 16.6903 GPRESSAVG: 5619000 0.576015 17.0588 -11.8319 17.0494 -28.9836 17.4181 -12.4317 17.65 16.7643 TIMING: 5619000 CPU: 14717.3, 0.00257135/step Wall: 14717.3, 0.00257135/step, 3.12919 hours remaining, 208.562500 MB of memory in use. ENERGY: 5619000 593.3937 1844.5780 1720.9957 103.3539 -212101.2023 18166.6895 0.0000 0.0000 34514.1319 -155158.0596 299.3245 -189672.1916 -155069.8158 299.8677 -15.4665 18.2701 562413.0506 -3.9304 -3.8811 PRESSURE: 5620000 334.625 36.8061 -6.64424 36.806 222.135 -75.9361 -6.64443 -75.9364 251.615 GPRESSURE: 5620000 366.767 56.7218 24.8492 25.3633 239.124 -73.131 -36.3842 -128.054 310.292 PRESSAVG: 5620000 16.3898 9.48905 -8.70004 9.48902 0.00361851 14.9263 -8.70003 14.9263 -24.1588 GPRESSAVG: 5620000 16.2269 9.34396 -8.83198 9.72354 0.0398402 15.4141 -9.09156 14.6575 -24.2881 TIMING: 5620000 CPU: 14719.9, 0.00256665/step Wall: 14719.9, 0.00256665/step, 3.12276 hours remaining, 208.562500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5620000 592.5378 1800.5691 1717.2285 95.1032 -212539.5366 18643.5564 0.0000 0.0000 34316.9214 -155373.6202 297.6141 -189690.5416 -155279.2480 299.1009 269.4585 305.3945 560698.6780 -2.5885 -2.6738 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5620000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5620000 WRITING COORDINATES TO RESTART FILE AT STEP 5620000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5620000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 14723.9 LDB: ============== END OF LOAD BALANCING =============== 14723.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14723.9 LDB: ============= START OF LOAD BALANCING ============== 14724.2 LDB: Largest compute 5826 load 0.019394 is 16.2% of average load 0.119496 LDB: Average compute 0.001343 is 1.1% of average load 0.119496 LDB: TIME 14724.2 LOAD: AVG 0.119496 MAX 0.162588 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.617 MB LDB: TIME 14724.2 LOAD: AVG 0.119496 MAX 0.162588 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.695 MB LDB: TIME 14724.2 LOAD: AVG 0.119496 MAX 0.162588 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.695 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14724.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14724.2 PRESSURE: 5621000 -80.0464 -26.8264 85.9387 -26.8274 45.2423 -23.6254 85.9385 -23.6258 83.6969 GPRESSURE: 5621000 4.57974 -70.7582 108.141 -0.452179 58.7673 -74.1167 51.618 62.2139 84.7372 PRESSAVG: 5621000 -16.0359 16.387 -15.0799 16.387 -1.46184 -13.3902 -15.0799 -13.3901 25.9119 GPRESSAVG: 5621000 -15.9044 16.1256 -15.1223 16.5424 -1.77334 -13.5988 -14.9749 -13.3228 25.7722 TIMING: 5621000 CPU: 14722.6, 0.00265312/step Wall: 14722.6, 0.00265312/step, 3.22722 hours remaining, 208.839844 MB of memory in use. ENERGY: 5621000 624.5256 1779.0274 1702.7533 102.2655 -212089.4671 18278.9329 0.0000 0.0000 34462.1429 -155139.8195 298.8736 -189601.9624 -155050.8497 299.7054 16.2976 49.3614 562379.3568 2.8047 2.6981 PRESSURE: 5622000 -132.778 99.7656 -4.53408 99.7651 -301.018 150.045 -4.53349 150.045 -163.388 GPRESSURE: 5622000 -160.448 62.2636 -17.9323 80.2599 -236.054 152.132 6.63771 58.9093 -116.218 PRESSAVG: 5622000 40.2457 -26.2319 21.5838 -26.2319 -30.5269 3.87494 21.5838 3.87497 -7.60738 GPRESSAVG: 5622000 40.1468 -26.6941 21.5516 -26.3947 -30.3869 4.02675 21.4268 4.07276 -7.58526 TIMING: 5622000 CPU: 14725.1, 0.00256209/step Wall: 14725.1, 0.00256209/step, 3.11579 hours remaining, 209.042969 MB of memory in use. ENERGY: 5622000 622.5332 1819.7314 1712.7052 91.7761 -212126.8707 18049.3774 0.0000 0.0000 34720.3774 -155110.3700 301.1131 -189830.7474 -155017.7420 300.3668 -199.0613 -170.9068 561261.2656 0.7038 0.7249 PRESSURE: 5623000 231.342 43.3566 84.6543 43.3577 19.6562 49.5085 84.6539 49.5085 117.837 GPRESSURE: 5623000 263.605 -15.5634 61.9344 48.6834 49.5389 77.2755 48.5116 -20.6855 163.365 PRESSAVG: 5623000 34.8568 16.5592 10.6075 16.5592 -38.9631 14.0197 10.6075 14.0197 7.448 GPRESSAVG: 5623000 34.7068 16.8855 10.4395 16.3591 -38.8782 14.0542 10.7999 13.9659 7.53663 TIMING: 5623000 CPU: 14727.7, 0.00256445/step Wall: 14727.7, 0.00256445/step, 3.11794 hours remaining, 209.042969 MB of memory in use. ENERGY: 5623000 575.0233 1746.2512 1690.6519 98.7565 -212589.5126 18460.1544 0.0000 0.0000 34841.5870 -155177.0884 302.1643 -190018.6754 -155078.4817 300.0584 122.9449 158.8361 561565.4673 1.1139 1.1217 PRESSURE: 5624000 -81.8262 -42.0432 -3.06984 -42.042 -234.444 105.402 -3.06995 105.402 315.381 GPRESSURE: 5624000 -64.855 -82.0196 -32.0668 -60.047 -177.255 -22.6486 -51.1142 174.683 351.869 PRESSAVG: 5624000 -27.2434 -14.0609 7.7021 -14.0608 6.15539 -28.1871 7.70213 -28.1871 9.65534 GPRESSAVG: 5624000 -27.2118 -13.7341 7.91091 -14.2491 6.27055 -27.9926 7.5826 -28.456 9.53181 TIMING: 5624000 CPU: 14730.2, 0.00255906/step Wall: 14730.2, 0.00255906/step, 3.11068 hours remaining, 209.042969 MB of memory in use. ENERGY: 5624000 568.8936 1717.4484 1722.9325 105.3192 -212780.0209 18514.6060 0.0000 0.0000 34473.9219 -155676.8993 298.9757 -190150.8211 -155576.9968 299.4896 -0.2963 36.5862 562630.5649 -3.8109 -3.8031 LDB: ============= START OF LOAD BALANCING ============== 14734.2 LDB: ============== END OF LOAD BALANCING =============== 14734.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14734.2 LDB: ============= START OF LOAD BALANCING ============== 14734.4 LDB: Largest compute 5826 load 0.020045 is 16.8% of average load 0.119564 LDB: Average compute 0.001340 is 1.1% of average load 0.119564 LDB: TIME 14734.4 LOAD: AVG 0.119564 MAX 0.161557 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.387 MB LDB: TIME 14734.4 LOAD: AVG 0.119564 MAX 0.161557 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.59 MB LDB: TIME 14734.4 LOAD: AVG 0.119564 MAX 0.161557 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.59 MB LDB: ============== END OF LOAD BALANCING =============== 14734.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 14734.4 Info: useSync: 0 useProxySync: 0 PRESSURE: 5625000 41.8297 135.564 22.7619 135.564 -134.442 -20.1187 22.7607 -20.1181 -223.892 GPRESSURE: 5625000 105.807 169.523 16.5466 120.69 -76.8576 -17.6008 16.7728 17.9177 -243.941 PRESSAVG: 5625000 7.36382 -3.36967 -17.8158 -3.36971 -14.6726 -15.7226 -17.8158 -15.7226 -2.84503 GPRESSAVG: 5625000 7.47974 -3.57946 -18.0999 -2.91725 -15.0049 -16.1177 -17.6813 -15.2654 -2.75174 TIMING: 5625000 CPU: 14732.8, 0.00258949/step Wall: 14732.8, 0.00258949/step, 3.14695 hours remaining, 208.515625 MB of memory in use. ENERGY: 5625000 616.1931 1700.5826 1731.8020 93.9889 -212893.4699 18307.7341 0.0000 0.0000 34399.3396 -156043.8296 298.3289 -190443.1692 -155949.1980 298.1441 -105.5013 -71.6638 561507.1870 -3.3846 -3.4256 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5625000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5625000 WRITING COORDINATES TO RESTART FILE AT STEP 5625000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5625000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5626000 -26.8591 180.079 101.549 180.078 -197.81 96.1176 101.549 96.1169 23.1385 GPRESSURE: 5626000 -9.76751 157.563 142.278 103.953 -167.238 62.6132 182.276 111.394 81.2281 PRESSAVG: 5626000 16.3443 -10.7063 1.96202 -10.7063 -47.2403 1.88799 1.96199 1.88799 34.5672 GPRESSAVG: 5626000 16.1331 -10.951 2.06383 -11.189 -47.0881 1.81709 2.02898 1.79362 34.2403 TIMING: 5626000 CPU: 14735.5, 0.00261732/step Wall: 14735.5, 0.00261732/step, 3.18004 hours remaining, 208.839844 MB of memory in use. ENERGY: 5626000 583.3431 1783.5250 1723.7334 85.9719 -212458.3841 18199.6134 0.0000 0.0000 34288.4441 -155793.7531 297.3672 -190082.1972 -155693.6233 297.8612 -67.1769 -31.9257 561807.3944 1.2237 1.0951 PRESSURE: 5627000 102.297 -83.0135 -44.5265 -83.0138 -91.6281 84.2244 -44.5273 84.2232 -189.452 GPRESSURE: 5627000 139.584 39.8949 -132.144 -94.2806 -44.2443 72.1169 16.3723 0.528299 -171.637 PRESSAVG: 5627000 -2.92138 -26.1935 18.1128 -26.1935 -7.12989 0.199995 18.1128 0.200042 -14.9671 GPRESSAVG: 5627000 -3.00657 -25.8765 18.0998 -25.7106 -7.20578 0.352425 18.3347 0.311093 -15.1562 TIMING: 5627000 CPU: 14738, 0.00257503/step Wall: 14738, 0.00257503/step, 3.12795 hours remaining, 208.839844 MB of memory in use. ENERGY: 5627000 596.6845 1741.9335 1716.7782 94.8972 -212203.2277 18212.7796 0.0000 0.0000 34566.9556 -155273.1993 299.7826 -189840.1548 -155183.6654 298.8372 -59.5946 -25.4326 561466.1632 -8.3395 -8.4562 PRESSURE: 5628000 -193.763 157.723 43.244 157.722 167.645 76.504 43.2438 76.5039 42.0102 GPRESSURE: 5628000 -163.157 162.081 62.256 129.966 197.176 75.7422 -3.74315 -2.11777 78.4409 PRESSAVG: 5628000 8.84676 5.36109 -5.45454 5.36108 -18.1931 -28.3838 -5.45454 -28.3838 12.7257 GPRESSAVG: 5628000 8.94813 5.35689 -5.42775 4.98276 -18.3899 -28.788 -5.48849 -28.1258 12.4858 TIMING: 5628000 CPU: 14740.6, 0.00256977/step Wall: 14740.6, 0.00256977/step, 3.12084 hours remaining, 208.839844 MB of memory in use. ENERGY: 5628000 624.4318 1805.0510 1749.5044 111.5134 -212524.2117 18382.8064 0.0000 0.0000 34434.6569 -155416.2478 298.6352 -189850.9048 -155325.6892 299.2190 5.2973 37.4867 562317.7279 1.1265 1.0147 LDB: ============= START OF LOAD BALANCING ============== 14744.5 LDB: ============== END OF LOAD BALANCING =============== 14744.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14744.5 LDB: ============= START OF LOAD BALANCING ============== 14744.8 LDB: Largest compute 5826 load 0.021112 is 17.7% of average load 0.119608 LDB: Average compute 0.001347 is 1.1% of average load 0.119608 LDB: TIME 14744.8 LOAD: AVG 0.119608 MAX 0.164174 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.59 MB LDB: TIME 14744.8 LOAD: AVG 0.119608 MAX 0.164174 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.664 MB LDB: TIME 14744.8 LOAD: AVG 0.119608 MAX 0.164174 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.664 MB LDB: ============== END OF LOAD BALANCING =============== 14744.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14744.8 PRESSURE: 5629000 0.808157 47.5183 62.2712 47.5174 -37.4167 57.6394 62.2715 57.642 374.395 GPRESSURE: 5629000 11.4042 87.2331 -7.43343 61.1825 30.2592 122.007 80.7111 80.8655 391.237 PRESSAVG: 5629000 50.8273 -11.7291 30.1666 -11.7292 -5.50399 37.2224 30.1666 37.2225 -16.9689 GPRESSAVG: 5629000 50.6574 -12.1279 30.337 -11.8521 -5.46345 37.8788 30.1471 36.9359 -16.863 TIMING: 5629000 CPU: 14743.2, 0.00258942/step Wall: 14743.2, 0.00258942/step, 3.14398 hours remaining, 207.683594 MB of memory in use. ENERGY: 5629000 590.1396 1844.6611 1706.1579 100.4158 -212579.0135 18405.0658 0.0000 0.0000 34572.6800 -155359.8934 299.8322 -189932.5734 -155261.1883 299.4361 112.5954 144.3002 562510.6450 9.4515 9.4436 PRESSURE: 5630000 83.428 -91.8828 -170.494 -91.8804 -12.7714 -157.964 -170.493 -157.964 -121.239 GPRESSURE: 5630000 81.0565 -105.615 -202.256 -4.39782 110.26 -214.56 -114.563 -99.624 -134.328 PRESSAVG: 5630000 14.1281 -5.96443 7.2093 -5.96442 -8.83786 9.16106 7.20932 9.16111 8.73291 GPRESSAVG: 5630000 14.1554 -5.54403 7.24627 -6.24815 -8.84265 8.75973 7.0339 9.464 8.78285 TIMING: 5630000 CPU: 14745.8, 0.00257279/step Wall: 14745.8, 0.00257279/step, 3.12308 hours remaining, 207.886719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5630000 595.2232 1854.5880 1706.0288 109.0549 -212728.1829 18248.2826 0.0000 0.0000 34527.4477 -155687.5576 299.4399 -190215.0054 -155596.2696 299.0995 -16.8608 18.9964 561648.2462 4.6744 4.6985 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5630000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5630000 WRITING COORDINATES TO RESTART FILE AT STEP 5630000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5630000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5631000 161.281 -6.77837 28.4695 -6.77752 192.455 -1.95468 28.4697 -1.9547 360.769 GPRESSURE: 5631000 200.065 2.94944 83.2324 -103.489 232.485 -26.1631 39.8815 64.7463 369.957 PRESSAVG: 5631000 -39.4666 13.8385 -17.5292 13.8385 23.3817 -36.075 -17.5292 -36.075 3.72084 GPRESSAVG: 5631000 -39.3304 13.8341 -17.5654 13.911 23.4934 -36.622 -17.3068 -36.1157 3.67544 TIMING: 5631000 CPU: 14748.4, 0.00258776/step Wall: 14748.4, 0.00258776/step, 3.14053 hours remaining, 207.886719 MB of memory in use. ENERGY: 5631000 613.0290 1818.0696 1715.9450 102.3435 -212970.3583 18544.5943 0.0000 0.0000 34455.6215 -155720.7554 298.8170 -190176.3769 -155635.0444 298.3927 238.1681 267.5026 560275.8754 -4.1213 -4.0538 PRESSURE: 5632000 -13.3513 -227.938 137.192 -227.937 255.807 -110.886 137.191 -110.886 134.154 GPRESSURE: 5632000 -5.4304 -229.866 111.284 -240.797 300.53 -78.6397 109.89 -158.244 179.93 PRESSAVG: 5632000 -28.3714 6.41515 -17.3589 6.41513 -7.70272 -15.0291 -17.3589 -15.0291 16.0123 GPRESSAVG: 5632000 -28.2229 5.92223 -17.2048 6.79994 -8.01139 -14.974 -17.1943 -14.8866 16.132 TIMING: 5632000 CPU: 14750.9, 0.00256809/step Wall: 14750.9, 0.00256809/step, 3.11595 hours remaining, 208.089844 MB of memory in use. ENERGY: 5632000 567.1747 1772.5928 1744.6109 106.2849 -212832.1058 18536.8606 0.0000 0.0000 34201.5517 -155903.0301 296.6136 -190104.5818 -155809.3811 297.5552 125.5365 158.3433 560303.5610 -6.6873 -6.7007 LDB: ============= START OF LOAD BALANCING ============== 14754.8 LDB: ============== END OF LOAD BALANCING =============== 14754.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14754.8 LDB: ============= START OF LOAD BALANCING ============== 14755.1 LDB: Largest compute 5826 load 0.020598 is 17.2% of average load 0.119501 LDB: Average compute 0.001349 is 1.1% of average load 0.119501 LDB: TIME 14755.1 LOAD: AVG 0.119501 MAX 0.160757 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.844 MB LDB: TIME 14755.1 LOAD: AVG 0.119501 MAX 0.160757 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.848 MB LDB: TIME 14755.1 LOAD: AVG 0.119501 MAX 0.160757 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.848 MB LDB: ============== END OF LOAD BALANCING =============== 14755.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14755.1 PRESSURE: 5633000 -1.37667 56.2436 -14.8993 56.2424 294.611 8.10626 -14.8991 8.10607 159.511 GPRESSURE: 5633000 3.27197 6.56618 -7.24179 10.1483 354.303 -49.6674 -21.888 105.076 177.765 PRESSAVG: 5633000 12.7022 -1.2931 27.2279 -1.29312 -19.727 -3.67939 27.2279 -3.67934 12.4509 GPRESSAVG: 5633000 12.6365 -0.864532 26.9959 -1.76792 -19.6228 -3.75316 27.072 -3.64583 12.6785 TIMING: 5633000 CPU: 14753.5, 0.00256956/step Wall: 14753.5, 0.00256956/step, 3.11702 hours remaining, 207.140625 MB of memory in use. ENERGY: 5633000 610.0172 1815.2494 1724.5777 95.7449 -212690.0106 18606.4203 0.0000 0.0000 34459.3005 -155378.7005 298.8489 -189838.0010 -155290.4152 298.2163 150.9152 178.4466 561047.5498 1.8087 1.8974 PRESSURE: 5634000 90.2934 -108.728 48.9705 -108.729 64.6388 -160.408 48.9703 -160.408 67.6493 GPRESSURE: 5634000 97.6746 -118.062 47.4857 -144.621 116.139 -153.476 115.449 -142.734 107.876 PRESSAVG: 5634000 -21.4445 -12.2007 26.518 -12.2007 6.53622 -40.6105 26.518 -40.6105 21.2835 GPRESSAVG: 5634000 -21.4339 -12.3636 26.4591 -12.2045 6.78481 -40.4071 26.8736 -40.4391 21.2814 TIMING: 5634000 CPU: 14756.1, 0.00256217/step Wall: 14756.1, 0.00256217/step, 3.10734 hours remaining, 207.140625 MB of memory in use. ENERGY: 5634000 607.9850 1858.2834 1690.3703 96.2043 -212641.0429 18371.3174 0.0000 0.0000 34590.0847 -155426.7977 299.9832 -190016.8825 -155331.3348 299.5707 74.1938 107.2296 560926.3796 2.1251 2.2108 PRESSURE: 5635000 -132.877 101.123 120.048 101.123 -8.81044 9.5263 120.049 9.5244 119.694 GPRESSURE: 5635000 -37.2044 55.6279 73.4787 110.765 -5.05723 12.7452 92.7443 63.3577 119.403 PRESSAVG: 5635000 -28.7818 -2.58061 0.343368 -2.58061 22.5863 -13.2396 0.343366 -13.2396 15.8492 GPRESSAVG: 5635000 -28.731 -2.4801 0.530885 -2.78436 22.6114 -13.5348 0.184484 -13.584 15.7743 TIMING: 5635000 CPU: 14758.6, 0.00255469/step Wall: 14758.6, 0.00255469/step, 3.09756 hours remaining, 207.140625 MB of memory in use. ENERGY: 5635000 605.1394 1780.6649 1716.3152 101.0338 -212650.2855 18333.1222 0.0000 0.0000 34316.5027 -155797.5073 297.6105 -190114.0100 -155705.5055 298.2241 -7.3312 25.7139 561144.8507 3.2179 3.2182 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5635000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5635000 WRITING COORDINATES TO RESTART FILE AT STEP 5635000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5635000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5636000 14.5037 -10.4819 -158.617 -10.4811 -184.872 2.76905 -158.618 2.76804 -67.0364 GPRESSURE: 5636000 -12.0738 -29.9875 -179.513 -145.453 -147.332 -47.6217 -136.282 14.9529 15.8863 PRESSAVG: 5636000 34.2936 -7.98023 2.7472 -7.98023 -30.5804 -6.78415 2.74719 -6.78418 6.95048 GPRESSAVG: 5636000 34.1173 -8.04107 2.47931 -7.95502 -30.7669 -6.40014 3.13511 -7.02597 7.16288 TIMING: 5636000 CPU: 14761.4, 0.00274526/step Wall: 14761.4, 0.00274526/step, 3.32787 hours remaining, 207.265625 MB of memory in use. ENERGY: 5636000 609.9402 1802.4234 1687.2987 94.5957 -212067.1794 18140.5671 0.0000 0.0000 34502.3254 -155230.0290 299.2221 -189732.3544 -155136.7120 298.4612 -79.1349 -47.8399 562617.5049 3.5545 3.5044 LDB: ============= START OF LOAD BALANCING ============== 14765.3 LDB: ============== END OF LOAD BALANCING =============== 14765.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14765.3 LDB: ============= START OF LOAD BALANCING ============== 14765.5 LDB: Largest compute 5826 load 0.020421 is 17.1% of average load 0.119532 LDB: Average compute 0.001343 is 1.1% of average load 0.119532 LDB: TIME 14765.5 LOAD: AVG 0.119532 MAX 0.160858 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.617 MB LDB: TIME 14765.5 LOAD: AVG 0.119532 MAX 0.160858 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.617 MB LDB: TIME 14765.5 LOAD: AVG 0.119532 MAX 0.160858 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.617 MB LDB: ============== END OF LOAD BALANCING =============== 14765.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14765.5 PRESSURE: 5637000 -272.351 -54.5954 99.0971 -54.5958 -177.829 35.7578 99.0973 35.7589 44.7857 GPRESSURE: 5637000 -232.502 -96.5069 77.1641 -93.6286 -135.483 45.0547 208.614 127.867 73.4144 PRESSAVG: 5637000 13.2098 -46.8599 20.5385 -46.86 -24.9533 -0.910464 20.5385 -0.910515 4.5987 GPRESSAVG: 5637000 13.1876 -47.1782 20.4224 -46.2577 -25.1378 -0.887578 20.5205 -0.394999 4.90248 TIMING: 5637000 CPU: 14763.9, 0.00257273/step Wall: 14763.9, 0.00257273/step, 3.118 hours remaining, 206.554688 MB of memory in use. ENERGY: 5637000 598.3189 1783.4425 1728.9734 90.6254 -212221.0096 18081.3025 0.0000 0.0000 34632.8006 -155305.5463 300.3536 -189938.3469 -155209.5683 299.2614 -135.1315 -98.1901 560258.8625 -2.3816 -2.3492 PRESSURE: 5638000 -275.183 127.017 -110.218 127.018 104.863 15.0484 -110.217 15.0485 -3.0274 GPRESSURE: 5638000 -229.215 135.68 -124.001 63.4355 116.754 -65.2531 -84.2498 31.4819 39.4384 PRESSAVG: 5638000 -4.70029 -12.4417 14.8918 -12.4417 36.49 22.3761 14.8917 22.3761 -24.066 GPRESSAVG: 5638000 -4.73901 -11.7884 15.5071 -13.1732 36.7853 22.3011 14.3158 21.9991 -24.3166 TIMING: 5638000 CPU: 14766.5, 0.00257008/step Wall: 14766.5, 0.00257008/step, 3.11408 hours remaining, 206.753906 MB of memory in use. ENERGY: 5638000 614.8921 1786.9778 1725.5830 97.4520 -212076.3757 18022.7241 0.0000 0.0000 34489.7716 -155338.9751 299.1132 -189828.7467 -155242.2230 299.9243 -57.7826 -24.3409 560844.5489 2.5746 2.5765 PRESSURE: 5639000 -225.529 -147.732 -63.8332 -147.73 -35.8475 -92.885 -63.8323 -92.8847 -226.166 GPRESSURE: 5639000 -215.553 -123.966 -122.914 -130.578 71.0978 -30.3826 -13.996 -96.5443 -247.09 PRESSAVG: 5639000 17.6374 -2.85619 34.3139 -2.85618 18.6651 11.7614 34.3139 11.7614 -44.5886 GPRESSAVG: 5639000 17.9852 -3.01028 33.9445 -3.03319 18.3288 12.0386 34.7717 11.6763 -44.8632 TIMING: 5639000 CPU: 14769.1, 0.00256359/step Wall: 14769.1, 0.00256359/step, 3.10551 hours remaining, 206.753906 MB of memory in use. ENERGY: 5639000 641.8980 1817.1594 1702.1005 103.4856 -212070.7812 18059.3671 0.0000 0.0000 34698.0758 -155048.6949 300.9197 -189746.7707 -154948.5174 299.7785 -162.5142 -130.5150 562552.6293 -2.7620 -2.8497 PRESSURE: 5640000 47.0907 -180.826 -239.61 -180.825 84.8509 -69.9365 -239.611 -69.937 -112.096 GPRESSURE: 5640000 81.0039 -226.15 -189.7 -169.495 105.028 -113.406 -242.961 -63.4879 -65.5393 PRESSAVG: 5640000 -3.23443 17.8247 2.66484 17.8247 7.24836 2.17746 2.66485 2.17746 3.92162 GPRESSAVG: 5640000 -3.3079 18.0633 2.65273 17.9347 7.31325 1.81825 2.56291 2.72059 4.07436 TIMING: 5640000 CPU: 14771.6, 0.00256706/step Wall: 14771.6, 0.00256706/step, 3.109 hours remaining, 206.753906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5640000 584.4995 1770.1139 1734.1263 103.9918 -212580.7070 18300.8980 0.0000 0.0000 34539.4146 -155547.6629 299.5437 -190087.0775 -155466.4943 299.3645 6.6151 40.1642 561273.5025 2.6452 2.6932 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5640000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5640000 WRITING COORDINATES TO RESTART FILE AT STEP 5640000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5640000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 14775.6 LDB: ============== END OF LOAD BALANCING =============== 14775.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14775.6 LDB: ============= START OF LOAD BALANCING ============== 14775.8 LDB: Largest compute 5826 load 0.020517 is 17.2% of average load 0.119635 LDB: Average compute 0.001343 is 1.1% of average load 0.119635 LDB: TIME 14775.8 LOAD: AVG 0.119635 MAX 0.163941 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.312 MB LDB: TIME 14775.8 LOAD: AVG 0.119635 MAX 0.163941 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.312 MB LDB: TIME 14775.8 LOAD: AVG 0.119635 MAX 0.163941 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.312 MB LDB: ============== END OF LOAD BALANCING =============== 14775.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14775.9 PRESSURE: 5641000 -64.9741 -27.5015 -34.6287 -27.5007 -144.45 57.0792 -34.6271 57.0794 98.4415 GPRESSURE: 5641000 29.5239 32.3124 -72.5084 0.382474 -135.072 -39.7533 -63.1747 118.354 90.7109 PRESSAVG: 5641000 -2.17752 -18.1652 -31.3613 -18.1652 8.34686 -10.339 -31.3613 -10.339 0.821317 GPRESSAVG: 5641000 -1.87938 -18.2686 -31.4304 -18.2245 8.33706 -10.5447 -31.6386 -10.1633 0.699865 TIMING: 5641000 CPU: 14774.2, 0.00262438/step Wall: 14774.2, 0.00262438/step, 3.17769 hours remaining, 206.535156 MB of memory in use. ENERGY: 5641000 616.9390 1837.8829 1699.7493 105.0747 -212245.5836 18132.0351 0.0000 0.0000 34632.1806 -155221.7220 300.3482 -189853.9026 -155126.2328 299.0805 -36.9943 -4.9456 561617.7037 2.3302 2.3859 PRESSURE: 5642000 -134.527 45.6435 172.916 45.6439 54.3511 -39.424 172.915 -39.4253 -18.3405 GPRESSURE: 5642000 -97.2091 98.7488 128.04 -5.57478 113.997 -111.629 159.7 -73.9766 -27.0336 PRESSAVG: 5642000 -2.03062 -18.1565 -19.0918 -18.1564 -24.6723 5.278 -19.0918 5.27806 25.6818 GPRESSAVG: 5642000 -2.01194 -18.1113 -19.1295 -17.9587 -24.6281 6.01715 -18.6977 4.86277 25.6982 TIMING: 5642000 CPU: 14776.8, 0.00257132/step Wall: 14776.8, 0.00257132/step, 3.11273 hours remaining, 206.554688 MB of memory in use. ENERGY: 5642000 593.6817 1796.4618 1710.2040 105.4626 -212134.3605 18118.3523 0.0000 0.0000 34460.5698 -155349.6282 298.8599 -189810.1980 -155251.9777 299.2356 -32.8387 -3.4151 561464.3345 -0.3404 -0.3140 PRESSURE: 5643000 205.134 -67.9459 -132.677 -67.9456 -189.215 -35.2089 -132.677 -35.2082 161.9 GPRESSURE: 5643000 219.47 38.1035 -149.618 -86.1998 -130.457 -46.7732 -99.1037 -84.8025 192.978 PRESSAVG: 5643000 18.5086 -16.7455 -1.0288 -16.7455 34.2284 -4.70302 -1.02878 -4.70304 -45.5679 GPRESSAVG: 5643000 18.5484 -16.894 -0.358087 -17.0018 34.2141 -4.80395 -0.825522 -5.05303 -45.5116 TIMING: 5643000 CPU: 14779.4, 0.00256992/step Wall: 14779.4, 0.00256992/step, 3.11031 hours remaining, 206.554688 MB of memory in use. ENERGY: 5643000 610.3207 1798.5815 1704.2665 92.4562 -212172.4059 18380.4053 0.0000 0.0000 34313.7091 -155272.6666 297.5863 -189586.3757 -155180.6879 299.4228 59.2728 93.9969 561569.0728 2.3897 2.4170 PRESSURE: 5644000 4.28943 -93.7081 37.1051 -93.7075 -219.947 5.90431 37.1052 5.90481 -261.465 GPRESSURE: 5644000 -12.6143 -119.775 50.068 -161.569 -180.774 -33.1665 96.224 17.5264 -195.16 PRESSAVG: 5644000 6.95092 -15.3387 14.8829 -15.3387 -13.9456 41.605 14.8829 41.605 -5.20772 GPRESSAVG: 5644000 7.13842 -15.2845 14.4629 -15.3442 -14.2135 41.6008 14.6757 41.6145 -5.10882 TIMING: 5644000 CPU: 14782, 0.00257111/step Wall: 14782, 0.00257111/step, 3.11104 hours remaining, 206.554688 MB of memory in use. ENERGY: 5644000 621.6464 1758.3455 1697.5727 111.8571 -212340.1866 18192.0351 0.0000 0.0000 34633.9810 -155324.7487 300.3638 -189958.7298 -155224.2065 299.7196 -159.0408 -129.5161 562327.4119 -4.0675 -4.0613 LDB: ============= START OF LOAD BALANCING ============== 14785.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 14785.9 LDB: =============== DONE WITH MIGRATION ================ 14785.9 LDB: ============= START OF LOAD BALANCING ============== 14786.1 LDB: Largest compute 5826 load 0.022042 is 18.4% of average load 0.119662 LDB: Average compute 0.001350 is 1.1% of average load 0.119662 LDB: TIME 14786.1 LOAD: AVG 0.119662 MAX 0.16145 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.574 MB LDB: TIME 14786.2 LOAD: AVG 0.119662 MAX 0.16145 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.645 MB LDB: TIME 14786.2 LOAD: AVG 0.119662 MAX 0.16145 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.645 MB LDB: ============== END OF LOAD BALANCING =============== 14786.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14786.2 PRESSURE: 5645000 286.828 2.38493 -98.1098 2.38509 -160.969 -136.293 -98.11 -136.294 18.3263 GPRESSURE: 5645000 306.33 21.627 -182.198 25.7965 -115.021 -155.173 -52.2573 -95.8705 44.168 PRESSAVG: 5645000 31.1427 -3.29236 -3.61556 -3.29238 -52.4074 24.102 -3.61555 24.1021 18.1808 GPRESSAVG: 5645000 31.2586 -3.25314 -3.50609 -3.17687 -52.2953 23.8737 -3.89012 24.2853 18.3467 TIMING: 5645000 CPU: 14784.5, 0.00258257/step Wall: 14784.5, 0.00258257/step, 3.12419 hours remaining, 209.082031 MB of memory in use. ENERGY: 5645000 608.1817 1825.0288 1708.6220 92.3052 -212122.2329 18145.8626 0.0000 0.0000 34686.1630 -155056.0695 300.8164 -189742.2324 -154962.4899 299.8209 48.0618 78.4925 561424.4351 -1.0280 -0.8967 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5645000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5645000 WRITING COORDINATES TO RESTART FILE AT STEP 5645000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5645000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5646000 116.583 -43.9112 40.4807 -43.9112 89.2814 271.118 40.4812 271.118 -22.7217 GPRESSURE: 5646000 146.418 -53.3543 61.6537 -59.8597 93.0401 223.764 55.9324 298.001 33.15 PRESSAVG: 5646000 39.7034 -9.58264 -19.1449 -9.58265 -31.8611 5.15679 -19.1449 5.15684 -17.9267 GPRESSAVG: 5646000 39.6161 -9.55432 -18.5986 -9.68411 -31.5976 5.07381 -19.4454 5.30437 -17.9744 TIMING: 5646000 CPU: 14787.1, 0.00258221/step Wall: 14787.1, 0.00258221/step, 3.12303 hours remaining, 209.082031 MB of memory in use. ENERGY: 5646000 585.2484 1768.4936 1698.4559 94.4969 -212562.1018 18391.4573 0.0000 0.0000 34817.1206 -155206.8291 301.9521 -190023.9498 -155112.5756 299.7755 61.0474 90.8694 562532.7179 -3.3615 -3.3186 PRESSURE: 5647000 -167.439 -12.3378 64.5754 -12.337 -133.685 132.554 64.5755 132.555 131.952 GPRESSURE: 5647000 -122.749 14.8466 83.1615 -47.5037 -131.703 132.791 9.6125 138.33 177.701 PRESSAVG: 5647000 -2.16525 -2.62948 -5.47085 -2.62951 -49.2453 18.2626 -5.47082 18.2626 65.9259 GPRESSAVG: 5647000 -2.5335 -2.6341 -5.50327 -2.77536 -49.0698 18.0744 -4.90859 18.2174 66.1347 TIMING: 5647000 CPU: 14789.7, 0.0025615/step Wall: 14789.7, 0.0025615/step, 3.09728 hours remaining, 209.082031 MB of memory in use. ENERGY: 5647000 583.4310 1746.2400 1723.1633 114.4086 -211999.9454 18153.8489 0.0000 0.0000 34628.2520 -155050.6014 300.3142 -189678.8534 -154959.3076 299.9602 -56.3907 -25.5840 562131.4022 4.8384 4.8438 PRESSURE: 5648000 -39.1914 -207.088 -43.6798 -207.088 -52.6789 -7.64374 -43.6803 -7.64418 40.9148 GPRESSURE: 5648000 14.5572 -138.9 -90.595 -251.342 12.1748 -61.2111 10.0917 -20.7881 16.0583 PRESSAVG: 5648000 -5.04666 -6.35113 -6.33557 -6.3511 -13.3784 6.51206 -6.33557 6.51212 10.4202 GPRESSAVG: 5648000 -4.84461 -6.09783 -6.98037 -6.18195 -13.65 6.78334 -6.18949 6.42137 10.4842 TIMING: 5648000 CPU: 14792.2, 0.0025615/step Wall: 14792.2, 0.0025615/step, 3.09657 hours remaining, 209.082031 MB of memory in use. ENERGY: 5648000 609.9225 1803.1950 1701.9309 123.9264 -212302.5009 18147.0339 0.0000 0.0000 34553.1068 -155363.3855 299.6625 -189916.4923 -155275.2456 299.4335 -16.9851 14.2634 560254.5362 -2.6683 -2.6701 LDB: ============= START OF LOAD BALANCING ============== 14796.2 LDB: ============== END OF LOAD BALANCING =============== 14796.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14796.2 LDB: ============= START OF LOAD BALANCING ============== 14796.4 LDB: Largest compute 5826 load 0.021286 is 17.8% of average load 0.119600 LDB: Average compute 0.001344 is 1.1% of average load 0.119600 LDB: TIME 14796.4 LOAD: AVG 0.1196 MAX 0.160138 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.215 MB LDB: TIME 14796.4 LOAD: AVG 0.1196 MAX 0.160138 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.293 MB LDB: TIME 14796.4 LOAD: AVG 0.1196 MAX 0.160138 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.293 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14796.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14796.4 PRESSURE: 5649000 -130.262 82.866 -37.5014 82.8663 80.7158 25.0081 -37.5011 25.0069 312.049 GPRESSURE: 5649000 -82.659 50.9285 5.59216 172.909 102.254 83.2371 -81.9488 16.3284 345.595 PRESSAVG: 5649000 -30.4547 -30.4028 -7.90777 -30.4028 -7.33163 -17.4659 -7.90779 -17.4659 46.3382 GPRESSAVG: 5649000 -30.5677 -30.5345 -7.4947 -30.5022 -7.18681 -17.6215 -8.01119 -16.9502 46.3911 TIMING: 5649000 CPU: 14794.8, 0.00257484/step Wall: 14794.8, 0.00257484/step, 3.11197 hours remaining, 207.781250 MB of memory in use. ENERGY: 5649000 571.1670 1772.3404 1716.3634 93.8135 -212607.2781 18577.5659 0.0000 0.0000 34816.1396 -155059.8883 301.9436 -189876.0279 -154964.3318 298.9532 87.5009 121.7302 562923.5749 2.8506 2.8789 PRESSURE: 5650000 201.807 -51.8568 52.7096 -51.8583 168.398 -115.747 52.71 -115.747 85.1977 GPRESSURE: 5650000 193.898 -50.3729 62.8511 -77.7633 210.747 -87.2737 95.5541 -177.308 151.78 PRESSAVG: 5650000 -31.197 4.2784 14.6371 4.27841 -3.27225 -8.99976 14.6371 -8.99977 45.3951 GPRESSAVG: 5650000 -31.2469 4.66708 14.407 3.90287 -3.15599 -8.84466 15.2909 -8.75827 45.3052 TIMING: 5650000 CPU: 14797.4, 0.00256075/step Wall: 14797.4, 0.00256075/step, 3.09424 hours remaining, 207.984375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5650000 590.9108 1781.3624 1703.4566 94.1939 -212758.0632 18548.0565 0.0000 0.0000 34725.1134 -155314.9696 301.1542 -190040.0830 -155218.3491 299.6826 151.8011 185.4750 561482.9056 3.6420 3.6341 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5650000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5650000 WRITING COORDINATES TO RESTART FILE AT STEP 5650000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5650000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5651000 25.8837 -39.088 -23.1119 -39.0872 57.1335 43.8994 -23.1112 43.8982 123.628 GPRESSURE: 5651000 44.286 -56.9199 8.10809 15.066 84.7695 42.9533 -34.8547 0.82229 187.9 PRESSAVG: 5651000 -9.6927 -24.491 8.0632 -24.491 -13.7086 -27.5403 8.06319 -27.5404 40.8631 GPRESSAVG: 5651000 -9.45173 -24.6812 8.45124 -23.8224 -14.1496 -27.5569 7.5967 -27.4566 40.7665 TIMING: 5651000 CPU: 14800.1, 0.00266919/step Wall: 14800.1, 0.00266919/step, 3.22453 hours remaining, 207.984375 MB of memory in use. ENERGY: 5651000 612.4908 1807.4500 1722.8850 99.6265 -212221.9076 18271.5095 0.0000 0.0000 34721.2396 -154986.7061 301.1206 -189707.9458 -154885.5147 299.9443 68.8819 105.6518 560632.1257 5.8206 5.7217 PRESSURE: 5652000 -43.2298 49.7263 62.6226 49.7258 -126.561 62.6411 62.6245 62.6407 -236.828 GPRESSURE: 5652000 -23.9556 20.8212 25.4708 134.914 -107.788 142.591 50.5984 88.8935 -176.14 PRESSAVG: 5652000 -53.3981 4.74165 -7.22594 4.74165 3.11665 5.17388 -7.22598 5.17391 34.8774 GPRESSAVG: 5652000 -53.8584 4.53542 -7.00285 4.72481 3.16961 5.13906 -7.68728 5.22388 35.0977 TIMING: 5652000 CPU: 14802.6, 0.00256361/step Wall: 14802.6, 0.00256361/step, 3.09628 hours remaining, 208.187500 MB of memory in use. ENERGY: 5652000 578.3244 1874.3992 1713.8337 113.2920 -211661.5891 17737.1306 0.0000 0.0000 34556.3997 -155088.2095 299.6910 -189644.6093 -155000.4943 300.9397 -135.5396 -102.6281 560561.3414 -5.1347 -5.1970 LDB: ============= START OF LOAD BALANCING ============== 14806.5 LDB: ============== END OF LOAD BALANCING =============== 14806.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14806.5 LDB: ============= START OF LOAD BALANCING ============== 14806.8 LDB: Largest compute 5826 load 0.019645 is 16.4% of average load 0.119580 LDB: Average compute 0.001346 is 1.1% of average load 0.119580 LDB: TIME 14806.8 LOAD: AVG 0.11958 MAX 0.16006 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.039 MB LDB: TIME 14806.8 LOAD: AVG 0.11958 MAX 0.16006 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.043 MB LDB: TIME 14806.8 LOAD: AVG 0.11958 MAX 0.16006 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.043 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14806.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14806.8 PRESSURE: 5653000 -47.1909 -94.9817 -54.7977 -94.9815 -44.2888 -17.204 -54.7958 -17.2035 -43.8785 GPRESSURE: 5653000 -30.4457 -79.0344 -143.889 -110.507 23.844 -0.569749 -2.39216 21.273 -19.9104 PRESSAVG: 5653000 -35.8488 -10.0755 7.61865 -10.0755 14.5444 -12.5712 7.61863 -12.5712 -2.24776 GPRESSAVG: 5653000 -35.5925 -9.92824 7.79028 -10.029 14.7057 -12.6225 7.93172 -12.6854 -2.44757 TIMING: 5653000 CPU: 14805.2, 0.00257702/step Wall: 14805.2, 0.00257702/step, 3.11175 hours remaining, 208.992188 MB of memory in use. ENERGY: 5653000 578.3875 1824.5304 1723.2009 100.5564 -211634.4854 18096.8057 0.0000 0.0000 34405.0275 -154905.9771 298.3782 -189311.0046 -154812.9409 300.3836 -45.1194 -8.8374 563338.4394 -7.8507 -7.7781 PRESSURE: 5654000 -5.61145 -26.6849 39.841 -26.6848 -21.3019 -15.1291 39.8415 -15.128 327.228 GPRESSURE: 5654000 46.4778 -12.0824 74.9055 -33.0024 12.428 -56.3513 43.6144 69.6003 330.432 PRESSAVG: 5654000 14.3404 3.56729 -10.0482 3.56732 -29.6409 8.7313 -10.0482 8.73131 25.5346 GPRESSAVG: 5654000 14.1426 3.19862 -10.535 3.80955 -29.7097 8.65865 -10.0252 8.66625 25.5799 TIMING: 5654000 CPU: 14807.8, 0.0025631/step Wall: 14807.8, 0.0025631/step, 3.09423 hours remaining, 208.992188 MB of memory in use. ENERGY: 5654000 618.5745 1779.1148 1708.7879 94.4417 -212436.6369 18462.8943 0.0000 0.0000 34559.4998 -155213.3239 299.7179 -189772.8237 -155122.7788 300.5321 100.1050 129.7794 561915.9620 3.4114 3.3376 PRESSURE: 5655000 88.7824 128.951 -19.6525 128.95 -238.47 57.0109 -19.6536 57.0114 -254.21 GPRESSURE: 5655000 100.912 73.5958 17.4497 181.03 -175.944 -19.8996 -114.153 18.1019 -227.468 PRESSAVG: 5655000 5.74102 3.21404 25.7685 3.21402 1.41271 -32.2072 25.7685 -32.2072 -11.0763 GPRESSAVG: 5655000 6.14292 3.09762 25.5819 3.00474 1.07095 -32.3279 25.5088 -32.1746 -11.1432 TIMING: 5655000 CPU: 14810.3, 0.00257019/step Wall: 14810.3, 0.00257019/step, 3.10207 hours remaining, 209.246094 MB of memory in use. ENERGY: 5655000 577.4453 1768.9111 1719.9635 97.6473 -212102.1429 18082.2754 0.0000 0.0000 34833.4606 -155022.4397 302.0938 -189855.9003 -154926.3947 299.7991 -134.6326 -100.8331 562338.8009 -1.3075 -1.3098 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5655000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5655000 WRITING COORDINATES TO RESTART FILE AT STEP 5655000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5655000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5656000 63.4037 -101.414 18.5884 -101.413 318.53 1.80179 18.5889 1.80242 240.903 GPRESSURE: 5656000 118.151 -155.288 -31.7663 -42.0755 357.676 -106.044 23.205 115.103 259.404 PRESSAVG: 5656000 -5.8025 3.79324 17.3685 3.79324 11.4342 -16.5933 17.3685 -16.5934 6.50223 GPRESSAVG: 5656000 -5.70714 4.08228 17.8354 3.65821 11.6973 -16.3411 17.345 -16.7246 6.15852 TIMING: 5656000 CPU: 14813, 0.00266523/step Wall: 14813, 0.00266523/step, 3.21604 hours remaining, 209.371094 MB of memory in use. ENERGY: 5656000 547.2271 1768.3142 1709.6205 110.8711 -212353.2071 18591.6044 0.0000 0.0000 34697.3465 -154928.2233 300.9134 -189625.5698 -154826.0413 300.2459 207.6121 245.0768 562125.3945 4.0446 4.0496 LDB: ============= START OF LOAD BALANCING ============== 14816.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 14816.9 LDB: =============== DONE WITH MIGRATION ================ 14816.9 LDB: ============= START OF LOAD BALANCING ============== 14817.2 LDB: Largest compute 5826 load 0.019813 is 16.6% of average load 0.119626 LDB: Average compute 0.001338 is 1.1% of average load 0.119626 LDB: TIME 14817.2 LOAD: AVG 0.119626 MAX 0.15913 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.395 MB LDB: TIME 14817.2 LOAD: AVG 0.119626 MAX 0.15913 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.598 MB LDB: TIME 14817.2 LOAD: AVG 0.119626 MAX 0.15913 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.598 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14817.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14817.2 PRESSURE: 5657000 57.2664 -31.4685 233.592 -31.4682 175.555 -32.7906 233.592 -32.792 107.077 GPRESSURE: 5657000 51.9455 -11.497 152.942 -27.552 198.722 -66.5967 205.292 -36.7225 171.781 PRESSAVG: 5657000 9.16627 -10.1344 12.6612 -10.1344 -5.70167 -6.54651 12.6612 -6.54657 11.5692 GPRESSAVG: 5657000 9.02945 -9.71163 12.576 -10.0888 -5.74216 -6.21255 12.7966 -6.60107 11.8831 TIMING: 5657000 CPU: 14815.6, 0.00257338/step Wall: 14815.6, 0.00257338/step, 3.10449 hours remaining, 207.046875 MB of memory in use. ENERGY: 5657000 579.6787 1836.9544 1701.1218 107.6277 -212417.6364 18418.8453 0.0000 0.0000 34693.8215 -155079.5871 300.8828 -189773.4086 -154985.7732 300.5285 113.2994 140.8162 562758.6009 5.0113 5.0568 PRESSURE: 5658000 45.3904 59.4068 -163.38 59.4073 90.2744 -92.5894 -163.379 -92.5884 181.748 GPRESSURE: 5658000 80.9989 67.6065 -108.604 54.3948 126.399 -105.018 -243.656 -79.9735 205.786 PRESSAVG: 5658000 -30.0374 9.16247 14.9979 9.16246 -17.0645 8.84318 14.9979 8.84318 47.2015 GPRESSAVG: 5658000 -30.0117 8.94019 15.0078 9.19629 -17.2169 8.59202 15.1776 8.80219 47.2724 TIMING: 5658000 CPU: 14818.1, 0.00256864/step Wall: 14818.1, 0.00256864/step, 3.09807 hours remaining, 207.250000 MB of memory in use. ENERGY: 5658000 587.5191 1770.8102 1738.1309 108.6833 -212211.2034 18378.7697 0.0000 0.0000 34573.1961 -155054.0942 299.8367 -189627.2903 -154963.6032 300.3426 105.8042 137.7278 561575.6276 0.0332 0.0146 PRESSURE: 5659000 -244.718 0.864684 21.1709 0.863656 -3.61965 -55.2915 21.1716 -55.2905 -95.6036 GPRESSURE: 5659000 -232.68 -1.39539 87.17 -2.35909 61.265 -27.2928 -13.6348 -19.3886 -75.5067 PRESSAVG: 5659000 -26.1163 10.7534 -7.77481 10.7534 16.938 -15.7173 -7.77481 -15.7172 11.303 GPRESSAVG: 5659000 -26.0814 10.975 -8.26748 10.5988 16.823 -16.1136 -7.88802 -15.4382 11.2401 TIMING: 5659000 CPU: 14820.7, 0.00256863/step Wall: 14820.7, 0.00256863/step, 3.09734 hours remaining, 207.250000 MB of memory in use. ENERGY: 5659000 633.7873 1796.7426 1720.6906 106.9492 -211837.8191 18010.1335 0.0000 0.0000 34671.7213 -154897.7946 300.6911 -189569.5159 -154802.2897 300.4481 -114.6469 -82.3073 562545.3372 0.7082 0.6605 PRESSURE: 5660000 -6.45463 63.4155 33.9089 63.4156 -142.77 -179.233 33.9088 -179.233 -208.433 GPRESSURE: 5660000 32.151 58.5873 20.3333 91.249 -99.1094 -164.88 83.3293 -81.043 -185.586 PRESSAVG: 5660000 -35.7628 7.21071 1.74619 7.2107 -14.9404 -21.455 1.74616 -21.4551 54.3409 GPRESSAVG: 5660000 -35.6967 6.5853 2.03552 7.44992 -15.042 -21.0573 1.59381 -21.6362 54.2939 TIMING: 5660000 CPU: 14823.3, 0.00255902/step Wall: 14823.3, 0.00255902/step, 3.08504 hours remaining, 207.250000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5660000 641.0953 1853.6150 1710.4462 93.7679 -212168.5082 18329.2715 0.0000 0.0000 34588.8339 -154951.4783 299.9723 -189540.3122 -154858.7202 300.7390 -119.2192 -84.1815 563125.3928 1.2126 1.1851 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5660000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5660000 WRITING COORDINATES TO RESTART FILE AT STEP 5660000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5660000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 14827.2 LDB: ============== END OF LOAD BALANCING =============== 14827.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14827.2 LDB: ============= START OF LOAD BALANCING ============== 14827.5 LDB: Largest compute 5826 load 0.020721 is 17.3% of average load 0.119713 LDB: Average compute 0.001346 is 1.1% of average load 0.119713 LDB: TIME 14827.5 LOAD: AVG 0.119713 MAX 0.160696 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.047 MB LDB: TIME 14827.5 LOAD: AVG 0.119713 MAX 0.160696 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.047 MB LDB: TIME 14827.5 LOAD: AVG 0.119713 MAX 0.160696 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.047 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14827.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14827.5 PRESSURE: 5661000 -179.858 143.122 -3.04645 143.122 83.8793 70.976 -3.04593 70.9761 -54.0415 GPRESSURE: 5661000 -156.06 68.7721 60.4581 48.305 110.233 94.7355 -5.02029 -0.686758 -4.01851 PRESSAVG: 5661000 -18.1931 3.51191 18.584 3.51192 -8.28179 -26.621 18.584 -26.6209 5.35875 GPRESSAVG: 5661000 -17.8825 3.91334 18.2583 3.62148 -8.52548 -26.9362 19.0078 -26.462 5.37213 TIMING: 5661000 CPU: 14825.9, 0.00259302/step Wall: 14825.9, 0.00259302/step, 3.12531 hours remaining, 210.640625 MB of memory in use. ENERGY: 5661000 615.4839 1806.7246 1690.3446 90.4930 -212255.9075 18263.4247 0.0000 0.0000 34375.5995 -155413.8372 298.1230 -189789.4368 -155320.8746 299.8097 -50.0068 -16.6153 561973.1391 -7.0387 -7.0119 PRESSURE: 5662000 -117.178 11.5653 17.2775 11.5639 -12.9272 170.899 17.2776 170.899 249.699 GPRESSURE: 5662000 -51.1232 7.26945 56.2898 31.3525 33.4538 185.729 56.4766 135.998 238.764 PRESSAVG: 5662000 8.3659 25.0022 5.27007 25.0022 -15.8846 14.5937 5.27011 14.5937 15.911 GPRESSAVG: 5662000 8.34475 24.8931 5.36555 24.8815 -15.8979 14.7703 5.16641 14.807 15.9963 TIMING: 5662000 CPU: 14828.4, 0.00256346/step Wall: 14828.4, 0.00256346/step, 3.08897 hours remaining, 210.863281 MB of memory in use. ENERGY: 5662000 605.6143 1811.7784 1730.8299 107.2721 -212111.3671 18192.2898 0.0000 0.0000 34486.4174 -155177.1652 299.0841 -189663.5826 -155080.0395 299.7315 39.8645 73.6982 561236.5821 2.7974 2.8144 PRESSURE: 5663000 -60.2209 -119.948 165.287 -119.947 -40.536 60.147 165.287 60.1466 -67.8224 GPRESSURE: 5663000 -60.0307 -149.444 150.507 -2.52014 -45.748 62.7269 129.761 25.7604 24.6973 PRESSAVG: 5663000 21.8084 -12.0727 19.8421 -12.0727 -26.9077 3.73081 19.8422 3.73079 0.606012 GPRESSAVG: 5663000 21.5205 -12.4885 19.8471 -12.1599 -26.7654 3.75253 19.4966 3.60641 0.913088 TIMING: 5663000 CPU: 14831, 0.00256476/step Wall: 14831, 0.00256476/step, 3.08982 hours remaining, 211.066406 MB of memory in use. ENERGY: 5663000 595.2690 1831.0457 1708.0269 100.8824 -212114.9877 18113.7827 0.0000 0.0000 34344.6787 -155421.3022 297.8549 -189765.9809 -155326.4714 299.3679 -56.1931 -27.0271 561448.9159 -1.4978 -1.4439 PRESSURE: 5664000 233.182 193.083 1.66703 193.083 307.663 -155.715 1.66763 -155.712 78.2569 GPRESSURE: 5664000 282.45 181.013 -33.9294 189.437 333.636 -159.347 36.9468 -214.032 107.443 PRESSAVG: 5664000 -13.8489 -3.71446 5.68287 -3.71447 -9.69205 -2.52367 5.68287 -2.52364 30.9865 GPRESSAVG: 5664000 -13.5483 -3.84273 5.70842 -3.58579 -9.80896 -2.73921 5.9761 -2.45263 30.7341 TIMING: 5664000 CPU: 14833.6, 0.00256617/step Wall: 14833.6, 0.00256617/step, 3.09081 hours remaining, 211.066406 MB of memory in use. ENERGY: 5664000 579.2500 1803.2360 1756.3402 99.0562 -212537.6474 18668.2827 0.0000 0.0000 34365.3980 -155266.0843 298.0346 -189631.4823 -155170.3457 299.4608 206.3676 241.1762 563365.2003 2.4818 2.4590 LDB: ============= START OF LOAD BALANCING ============== 14837.5 LDB: ============== END OF LOAD BALANCING =============== 14837.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14837.5 LDB: ============= START OF LOAD BALANCING ============== 14837.7 LDB: Largest compute 5826 load 0.018665 is 15.6% of average load 0.119528 LDB: Average compute 0.001341 is 1.1% of average load 0.119528 LDB: TIME 14837.7 LOAD: AVG 0.119528 MAX 0.161352 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.07 MB LDB: TIME 14837.7 LOAD: AVG 0.119528 MAX 0.161352 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.203 MB LDB: TIME 14837.7 LOAD: AVG 0.119528 MAX 0.161352 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.203 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14837.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14837.7 PRESSURE: 5665000 65.5481 -156.407 -33.4499 -156.407 38.4262 -77.8264 -33.4501 -77.8262 250.388 GPRESSURE: 5665000 92.1033 -173.952 -74.8864 -132.924 31.6367 -134.209 65.5778 -72.156 311.567 PRESSAVG: 5665000 9.52515 14.0427 -18.114 14.0428 8.81389 -17.3516 -18.114 -17.3516 -8.77316 GPRESSAVG: 5665000 9.55839 14.1621 -17.6647 13.8699 8.62386 -17.4465 -18.5792 -17.3785 -8.38923 TIMING: 5665000 CPU: 14836.1, 0.00258799/step Wall: 14836.1, 0.00258799/step, 3.11637 hours remaining, 210.109375 MB of memory in use. ENERGY: 5665000 575.7206 1838.0967 1735.3512 113.7498 -212949.0109 18539.6020 0.0000 0.0000 34471.9008 -155674.5899 298.9582 -190146.4907 -155584.0909 299.0027 118.1209 145.1024 561980.3223 3.1886 3.2643 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5665000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5665000 WRITING COORDINATES TO RESTART FILE AT STEP 5665000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5665000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5666000 -41.9741 -169.724 -48.1068 -169.725 173.682 -12.2778 -48.1062 -12.279 92.9919 GPRESSURE: 5666000 -23.9677 -176.222 36.8085 -147.839 189.724 -14.4292 -123.736 -24.0359 159.385 PRESSAVG: 5666000 -32.7003 -12.2248 -26.6311 -12.2249 10.5644 -10.767 -26.6311 -10.767 4.72614 GPRESSAVG: 5666000 -32.5864 -11.8716 -26.8489 -12.3578 10.656 -10.6425 -26.4089 -10.5406 4.33967 TIMING: 5666000 CPU: 14839.7, 0.00353337/step Wall: 14839.7, 0.00353337/step, 4.25378 hours remaining, 210.109375 MB of memory in use. ENERGY: 5666000 632.0086 1812.0491 1708.0784 91.1694 -212577.0032 18411.0702 0.0000 0.0000 34574.8030 -155347.8245 299.8506 -189922.6274 -155257.2265 299.3577 74.9001 108.3803 560851.4791 -5.8033 -5.8636 PRESSURE: 5667000 -201.226 100.835 -63.5051 100.834 -126.944 -47.6257 -63.5062 -47.6245 54.6211 GPRESSURE: 5667000 -169.846 115.368 -48.9679 123.742 -79.152 -105.856 -11.3307 3.26679 88.0017 PRESSAVG: 5667000 -29.2815 -26.9753 13.946 -26.9753 0.838913 35.8946 13.9461 35.8947 34.7524 GPRESSAVG: 5667000 -29.4069 -27.6647 13.9234 -26.7252 0.83808 35.9763 14.1121 35.4609 35.0041 TIMING: 5667000 CPU: 14842.2, 0.00256078/step Wall: 14842.2, 0.00256078/step, 3.08218 hours remaining, 210.312500 MB of memory in use. ENERGY: 5667000 603.0990 1788.3206 1712.7037 98.6632 -212506.5021 18054.4336 0.0000 0.0000 34519.8421 -155729.4399 299.3740 -190249.2820 -155628.4857 298.7160 -91.1831 -53.6654 560051.1032 2.1033 2.1451 PRESSURE: 5668000 -31.1888 -139.111 -237.476 -139.111 -22.1312 136.588 -237.477 136.588 30.4685 GPRESSURE: 5668000 3.70075 -114.111 -225.334 -144.253 -10.2151 45.3195 -201.48 305.797 77.2159 PRESSAVG: 5668000 -14.7331 -11.5844 -36.6976 -11.5844 21.842 6.30071 -36.6977 6.30072 -2.02928 GPRESSAVG: 5668000 -14.6153 -11.353 -36.4152 -12.0139 21.9969 6.09011 -36.8826 6.88247 -2.17813 TIMING: 5668000 CPU: 14844.8, 0.00257357/step Wall: 14844.8, 0.00257357/step, 3.09686 hours remaining, 210.312500 MB of memory in use. ENERGY: 5668000 601.9857 1844.0860 1725.8962 89.7990 -212995.4301 18341.7278 0.0000 0.0000 34418.7998 -155973.1356 298.4977 -190391.9354 -155879.1721 298.1977 -7.6172 23.5672 560341.9272 1.6932 1.7345 LDB: ============= START OF LOAD BALANCING ============== 14848.7 LDB: ============== END OF LOAD BALANCING =============== 14848.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14848.7 LDB: ============= START OF LOAD BALANCING ============== 14849 LDB: Largest compute 5826 load 0.019690 is 16.5% of average load 0.119655 LDB: Average compute 0.001347 is 1.1% of average load 0.119655 LDB: TIME 14849 LOAD: AVG 0.119655 MAX 0.161608 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.043 MB LDB: TIME 14849 LOAD: AVG 0.119655 MAX 0.161608 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.117 MB LDB: TIME 14849 LOAD: AVG 0.119655 MAX 0.161608 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.117 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14849 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14849 PRESSURE: 5669000 6.51914 48.6866 -60.2714 48.687 -148.837 -104.916 -60.2718 -104.914 -47.5677 GPRESSURE: 5669000 5.06935 28.3953 -28.0008 92.6341 -117.619 -39.5867 -85.6518 -188.197 20.5703 PRESSAVG: 5669000 16.6135 19.7592 -11.723 19.7592 21.6349 0.712248 -11.723 0.712267 -36.91 GPRESSAVG: 5669000 16.6295 19.3476 -11.8803 20.468 21.4675 0.747281 -11.8232 0.685985 -36.7754 TIMING: 5669000 CPU: 14847.4, 0.00257733/step Wall: 14847.4, 0.00257733/step, 3.10067 hours remaining, 207.101562 MB of memory in use. ENERGY: 5669000 570.0443 1832.6742 1710.9389 106.7993 -212603.2573 18214.1758 0.0000 0.0000 34314.1494 -155854.4754 297.5901 -190168.6248 -155766.0246 297.6732 -63.2950 -30.6599 562380.4190 0.4462 0.4405 PRESSURE: 5670000 -176.591 36.8885 122.581 36.8888 9.48495 66.3299 122.582 66.3308 -163.035 GPRESSURE: 5670000 -173.677 0.511645 100.626 101.791 35.4533 166.245 145.978 89.3268 -88.7993 PRESSAVG: 5670000 -4.83189 -33.2682 24.071 -33.2682 -19.8534 1.60215 24.071 1.60212 18.2739 GPRESSAVG: 5670000 -4.97628 -33.0807 24.4945 -33.7308 -20 1.98014 24.3346 1.77901 18.4112 TIMING: 5670000 CPU: 14849.9, 0.00256179/step Wall: 14849.9, 0.00256179/step, 3.08126 hours remaining, 207.101562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5670000 591.4323 1821.3852 1706.5185 95.5288 -212378.1833 18111.5955 0.0000 0.0000 34247.4442 -155804.2788 297.0116 -190051.7230 -155711.2761 297.9823 -110.0471 -75.6744 562241.4313 -2.1371 -2.1883 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5670000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5670000 WRITING COORDINATES TO RESTART FILE AT STEP 5670000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5670000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5671000 180.53 -142.002 -11.9603 -142.001 -191.587 -99.0282 -11.9602 -99.0294 -189.798 GPRESSURE: 5671000 208.764 -141.365 -25.3725 -183.647 -139.895 -51.6281 -21.5907 -178.959 -170.351 PRESSAVG: 5671000 -3.45191 -18.2864 11.4971 -18.2864 22.1828 -34.7803 11.4972 -34.7803 -32.1761 GPRESSAVG: 5671000 -3.45136 -18.0815 10.7681 -18.2167 22.5506 -35.104 11.7431 -34.4616 -32.3757 TIMING: 5671000 CPU: 14852.5, 0.00259187/step Wall: 14852.5, 0.00259187/step, 3.11673 hours remaining, 207.101562 MB of memory in use. ENERGY: 5671000 593.2275 1758.8139 1719.7563 96.5118 -212432.8972 18077.6035 0.0000 0.0000 34596.4693 -155590.5150 300.0385 -190186.9843 -155500.8435 297.8505 -66.9518 -33.8272 560940.4043 -4.4817 -4.4255 PRESSURE: 5672000 -140.911 38.738 -38.3236 38.7377 -243.607 146.635 -38.3234 146.635 -273.893 GPRESSURE: 5672000 -98.4837 27.307 -97.5138 -10.0958 -232.609 157.919 -56.6976 135.494 -230.131 PRESSAVG: 5672000 23.5819 17.4319 -13.3696 17.4319 -27.886 -5.58726 -13.3696 -5.58723 14.4915 GPRESSAVG: 5672000 23.8188 17.2847 -13.1314 17.6419 -28.1068 -5.0584 -13.3882 -6.16756 14.6748 TIMING: 5672000 CPU: 14855.1, 0.00258145/step Wall: 14855.1, 0.00258145/step, 3.10347 hours remaining, 207.167969 MB of memory in use. ENERGY: 5672000 604.4895 1720.3458 1729.9133 104.9189 -212148.2072 17980.1526 0.0000 0.0000 34538.0815 -155470.3056 299.5322 -190008.3872 -155376.6239 299.1374 -219.4701 -187.0746 562313.4540 3.3958 3.4623 LDB: ============= START OF LOAD BALANCING ============== 14859 LDB: ============== END OF LOAD BALANCING =============== 14859 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14859 LDB: ============= START OF LOAD BALANCING ============== 14859.3 LDB: Largest compute 5827 load 0.019341 is 16.2% of average load 0.119611 LDB: Average compute 0.001337 is 1.1% of average load 0.119611 LDB: TIME 14859.3 LOAD: AVG 0.119611 MAX 0.160195 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.844 MB LDB: TIME 14859.3 LOAD: AVG 0.119611 MAX 0.160195 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.844 MB LDB: TIME 14859.3 LOAD: AVG 0.119611 MAX 0.160195 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.844 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14859.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14859.3 PRESSURE: 5673000 -152.847 -118.39 -173.286 -118.39 -10.9693 -143.383 -173.286 -143.381 28.5804 GPRESSURE: 5673000 -58.2623 -71.5704 -185.18 -153.063 18.4436 -171.122 -132.429 -20.0136 14.9321 PRESSAVG: 5673000 15.6746 0.94371 -7.89517 0.943662 6.07795 18.879 -7.89517 18.879 -6.40666 GPRESSAVG: 5673000 15.6283 0.934093 -7.82429 0.993422 5.98883 18.8016 -7.91424 18.8927 -6.21365 TIMING: 5673000 CPU: 14857.7, 0.00258257/step Wall: 14857.7, 0.00258257/step, 3.1041 hours remaining, 207.160156 MB of memory in use. ENERGY: 5673000 611.5909 1819.2655 1725.2345 100.1328 -212153.5518 18185.1937 0.0000 0.0000 34545.7025 -155166.4319 299.5982 -189712.1344 -155080.4248 299.5517 -45.0786 -8.2955 561542.6811 5.1153 5.1345 PRESSURE: 5674000 33.1657 7.7961 49.8814 7.79632 -152.142 23.4721 49.8811 23.4704 -147.626 GPRESSURE: 5674000 32.3223 66.9905 65.5932 -87.0335 -126.336 22.7309 83.2675 -26.0789 -79.6386 PRESSAVG: 5674000 -14.4982 -6.96906 -5.87627 -6.96906 48.3377 10.5577 -5.8763 10.5577 -25.192 GPRESSAVG: 5674000 -14.1155 -7.02517 -5.68228 -6.71514 48.3735 10.1471 -6.36852 10.1074 -25.58 TIMING: 5674000 CPU: 14860.3, 0.00256577/step Wall: 14860.3, 0.00256577/step, 3.08321 hours remaining, 207.160156 MB of memory in use. ENERGY: 5674000 611.8497 1786.4898 1707.5432 96.2749 -211809.5107 18014.3330 0.0000 0.0000 34424.0494 -155168.9707 298.5432 -189593.0201 -155076.7780 300.0172 -88.8675 -57.8841 560882.6440 2.8825 2.8927 PRESSURE: 5675000 -146.248 47.7742 29.4975 47.7756 166.141 -128.247 29.497 -128.247 86.4457 GPRESSURE: 5675000 -68.7374 -61.8613 -11.7819 33.4787 170.117 -190.62 -7.86407 -85.5529 106.733 PRESSAVG: 5675000 -2.31957 8.47765 -9.84966 8.47768 23.6937 13.2488 -9.84964 13.2487 -12.4316 GPRESSAVG: 5675000 -2.45585 8.76222 -9.92806 7.80168 23.543 13.2723 -9.23151 13.3179 -12.124 TIMING: 5675000 CPU: 14862.8, 0.00255996/step Wall: 14862.8, 0.00255996/step, 3.0755 hours remaining, 207.160156 MB of memory in use. ENERGY: 5675000 601.0211 1864.4308 1730.3961 107.0336 -212460.4543 18268.1857 0.0000 0.0000 34570.5034 -155318.8836 299.8133 -189889.3869 -155232.5208 299.4931 35.4464 69.3706 560702.2265 2.9809 2.9877 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5675000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5675000 WRITING COORDINATES TO RESTART FILE AT STEP 5675000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5675000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5676000 -149.441 -128.251 -58.8715 -128.253 -455.093 -64.2798 -58.8721 -64.2782 -163.581 GPRESSURE: 5676000 -106.563 -133.939 -106.113 -79.9205 -445.678 -116.646 -4.88116 -77.2439 -118.577 PRESSAVG: 5676000 13.5231 -6.30511 -21.0151 -6.30513 -11.2536 -5.12119 -21.0151 -5.12123 4.89075 GPRESSAVG: 5676000 13.3811 -6.53812 -21.3111 -6.0219 -11.1759 -5.34663 -21.2327 -4.94976 4.99884 TIMING: 5676000 CPU: 14865.4, 0.00258181/step Wall: 14865.4, 0.00258181/step, 3.10104 hours remaining, 207.160156 MB of memory in use. ENERGY: 5676000 583.5408 1746.0442 1717.4456 101.3390 -212151.9925 18050.1861 0.0000 0.0000 34367.1282 -155586.3086 298.0496 -189953.4368 -155491.0982 298.9436 -256.0382 -223.6062 562486.4203 2.3867 2.4014 LDB: ============= START OF LOAD BALANCING ============== 14869.3 LDB: ============== END OF LOAD BALANCING =============== 14869.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14869.3 LDB: ============= START OF LOAD BALANCING ============== 14869.6 LDB: Largest compute 5826 load 0.021347 is 17.8% of average load 0.119600 LDB: Average compute 0.001343 is 1.1% of average load 0.119600 LDB: TIME 14869.6 LOAD: AVG 0.1196 MAX 0.15974 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.492 MB LDB: TIME 14869.6 LOAD: AVG 0.1196 MAX 0.15974 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.496 MB LDB: TIME 14869.6 LOAD: AVG 0.1196 MAX 0.15974 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.496 MB LDB: ============== END OF LOAD BALANCING =============== 14869.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14869.6 PRESSURE: 5677000 102.077 8.02145 8.5318 8.02204 -54.9212 -20.6928 8.53214 -20.6927 -70.8127 GPRESSURE: 5677000 136.758 10.1604 16.1245 57.1184 -29.9591 31.6547 13.1095 68.6272 -34.7853 PRESSAVG: 5677000 35.8621 -18.7991 2.45217 -18.7992 -27.3725 -25.1093 2.45218 -25.1094 -25.4975 GPRESSAVG: 5677000 36.2787 -18.6759 2.96623 -18.8512 -27.2172 -24.8203 2.39363 -24.977 -25.8019 TIMING: 5677000 CPU: 14868, 0.00258176/step Wall: 14868, 0.00258176/step, 3.10026 hours remaining, 209.316406 MB of memory in use. ENERGY: 5677000 582.1286 1742.2321 1702.6420 92.9378 -212753.0777 18468.3150 0.0000 0.0000 34366.5766 -155798.2457 298.0448 -190164.8223 -155709.6093 298.0130 -7.8857 24.0047 562940.0447 -5.6693 -5.5801 PRESSURE: 5678000 68.5834 20.4362 46.7482 20.4359 -32.5621 134.242 46.7494 134.243 180.389 GPRESSURE: 5678000 92.4793 -52.0964 24.8123 88.6875 25.2714 109.916 23.7086 105.833 183.772 PRESSAVG: 5678000 -20.4312 -33.8106 4.64315 -33.8106 -5.56814 4.23167 4.64316 4.23169 32.2029 GPRESSAVG: 5678000 -20.286 -34.0132 3.86243 -33.8557 -5.75605 3.66375 4.92007 4.1364 32.115 TIMING: 5678000 CPU: 14870.6, 0.00256437/step Wall: 14870.6, 0.00256437/step, 3.07866 hours remaining, 209.519531 MB of memory in use. ENERGY: 5678000 613.2358 1789.0474 1732.8238 103.7680 -212462.9750 18350.1238 0.0000 0.0000 34514.9920 -155358.9842 299.3319 -189873.9762 -155267.6899 298.4808 72.1370 100.5074 560617.7674 2.0679 2.0243 PRESSURE: 5679000 -92.5454 125.011 -212.189 125.011 -143.503 -11.7565 -212.19 -11.7567 -609.54 GPRESSURE: 5679000 -50.4082 158.13 -197.264 67.068 -133.784 28.4241 -160.049 107.171 -560.095 PRESSAVG: 5679000 39.7814 23.5016 -3.22255 23.5016 -8.42252 15.7475 -3.22259 15.7475 -6.18503 GPRESSAVG: 5679000 39.884 23.3416 -2.66186 24.0174 -8.19497 15.9997 -3.21261 15.7923 -6.11645 TIMING: 5679000 CPU: 14873.1, 0.00257143/step Wall: 14873.1, 0.00257143/step, 3.08643 hours remaining, 209.519531 MB of memory in use. ENERGY: 5679000 619.5617 1720.0404 1721.7870 107.7741 -211697.8669 17710.4397 0.0000 0.0000 34253.6341 -155564.6299 297.0653 -189818.2640 -155470.3038 298.7498 -281.8630 -248.0957 561450.3179 8.3913 8.5242 PRESSURE: 5680000 -291.853 105.619 27.8516 105.62 44.2295 -10.4931 27.851 -10.4933 -149.726 GPRESSURE: 5680000 -259.197 -33.8821 24.2942 154.524 82.6848 49.1997 98.6735 -136.71 -113.625 PRESSAVG: 5680000 -9.47795 26.3501 24.9562 26.3501 -17.715 10.0779 24.9562 10.0778 17.7036 GPRESSAVG: 5680000 -9.36637 26.7944 25.0117 26.2462 -17.7592 10.1258 24.4641 9.63459 17.6212 TIMING: 5680000 CPU: 14875.7, 0.00257061/step Wall: 14875.7, 0.00257061/step, 3.08473 hours remaining, 209.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5680000 616.3899 1744.7054 1719.5820 104.4309 -212359.9434 18227.3267 0.0000 0.0000 34300.1654 -155647.3431 297.4688 -189947.5085 -155553.0298 298.6131 -132.4499 -96.7125 562450.8368 -3.1631 -3.1681 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5680000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5680000 WRITING COORDINATES TO RESTART FILE AT STEP 5680000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5680000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 14879.7 LDB: ============== END OF LOAD BALANCING =============== 14879.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14879.7 LDB: ============= START OF LOAD BALANCING ============== 14879.9 LDB: Largest compute 5826 load 0.021603 is 18.1% of average load 0.119567 LDB: Average compute 0.001346 is 1.1% of average load 0.119567 LDB: TIME 14879.9 LOAD: AVG 0.119567 MAX 0.160451 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.223 MB LDB: TIME 14879.9 LOAD: AVG 0.119567 MAX 0.160451 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.344 MB LDB: TIME 14879.9 LOAD: AVG 0.119567 MAX 0.160451 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.344 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14879.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14879.9 PRESSURE: 5681000 216.186 97.8433 -45.2873 97.8429 53.8819 -35.8805 -45.2871 -35.8795 273.446 GPRESSURE: 5681000 232.593 110.077 -33.7884 89.7252 147.053 -12.72 -47.0807 -13.6851 263.569 PRESSAVG: 5681000 -1.51598 -23.4741 8.40578 -23.4741 -12.0758 -34.3885 8.40578 -34.3886 8.74267 GPRESSAVG: 5681000 -1.77144 -23.0234 8.61393 -23.7489 -12.0181 -33.9271 8.58526 -34.2433 8.89949 TIMING: 5681000 CPU: 14878.3, 0.00262896/step Wall: 14878.3, 0.00262896/step, 3.15402 hours remaining, 207.355469 MB of memory in use. ENERGY: 5681000 569.2742 1749.6031 1731.4980 99.6540 -212535.1811 18547.9656 0.0000 0.0000 34374.1711 -155463.0151 298.1106 -189837.1862 -155373.3693 298.2906 181.1715 214.4052 562227.7115 -1.6164 -1.6300 PRESSURE: 5682000 -98.7196 -71.2904 18.2213 -71.289 -67.9396 -71.5178 18.2207 -71.5175 -40.9188 GPRESSURE: 5682000 -93.0923 36.5339 21.9118 -104.508 -43.7006 -67.8975 51.5543 -0.0756191 23.3823 PRESSAVG: 5682000 19.6603 -2.04057 -2.11388 -2.04058 -40.3173 -27.5145 -2.11388 -27.5145 24.142 GPRESSAVG: 5682000 19.5255 -2.30293 -2.93415 -1.96594 -40.2685 -28.0909 -1.84469 -27.3548 24.1732 TIMING: 5682000 CPU: 14880.9, 0.0025595/step Wall: 14880.9, 0.0025595/step, 3.06998 hours remaining, 207.558594 MB of memory in use. ENERGY: 5682000 588.7615 1700.7545 1734.0587 97.3393 -212436.6235 18310.9837 0.0000 0.0000 34552.2036 -155452.5222 299.6546 -190004.7258 -155348.1926 299.3655 -69.1926 -37.8036 561811.9587 1.1617 1.1434 PRESSURE: 5683000 -143.025 -44.6193 -60.5508 -44.6194 295.877 26.8051 -60.5519 26.8044 99.6864 GPRESSURE: 5683000 -117.98 21.8523 -2.69758 -174.372 273.033 38.3254 -85.7833 63.6038 182.81 PRESSAVG: 5683000 22.0607 4.93448 -10.4667 4.93448 -11.0635 12.9995 -10.4667 12.9996 3.83124 GPRESSAVG: 5683000 22.3242 5.03619 -9.89243 4.71135 -11.3626 12.8561 -11.1272 12.9843 3.75583 TIMING: 5683000 CPU: 14883.4, 0.00256258/step Wall: 14883.4, 0.00256258/step, 3.07296 hours remaining, 207.558594 MB of memory in use. ENERGY: 5683000 592.2207 1816.8637 1707.2851 115.4852 -212474.2488 18485.7216 0.0000 0.0000 34448.7897 -155307.8829 298.7578 -189756.6725 -155215.3532 298.7773 84.1794 112.6206 562334.0485 4.9428 4.9058 PRESSURE: 5684000 -89.5823 -8.7054 -101.165 -8.70505 -26.6274 -21.2722 -101.165 -21.2722 205.635 GPRESSURE: 5684000 -54.4923 -48.5142 -103.155 -20.9866 -27.8206 35.7524 -77.7343 -54.423 263.772 PRESSAVG: 5684000 26.4425 -13.2641 -21.1219 -13.2641 -14.9456 -4.99103 -21.1219 -4.99105 -1.69792 GPRESSAVG: 5684000 26.2961 -14.1476 -21.4417 -12.7156 -14.7975 -4.75926 -20.6567 -5.23171 -1.74498 TIMING: 5684000 CPU: 14886, 0.00256095/step Wall: 14886, 0.00256095/step, 3.07029 hours remaining, 207.558594 MB of memory in use. ENERGY: 5684000 587.3687 1821.5203 1712.7204 90.1678 -212507.7388 18395.2479 0.0000 0.0000 34432.8462 -155467.8674 298.6195 -189900.7136 -155376.2188 298.8253 29.8085 60.4864 561964.6413 3.2663 3.2512 LDB: ============= START OF LOAD BALANCING ============== 14889.9 LDB: ============== END OF LOAD BALANCING =============== 14889.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14889.9 LDB: ============= START OF LOAD BALANCING ============== 14890.2 LDB: Largest compute 5826 load 0.020715 is 17.3% of average load 0.119631 LDB: Average compute 0.001339 is 1.1% of average load 0.119631 LDB: TIME 14890.2 LOAD: AVG 0.119631 MAX 0.16181 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.809 MB LDB: TIME 14890.2 LOAD: AVG 0.119631 MAX 0.16181 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.883 MB LDB: TIME 14890.2 LOAD: AVG 0.119631 MAX 0.16181 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.883 MB LDB: ============== END OF LOAD BALANCING =============== 14890.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14890.2 PRESSURE: 5685000 -67.0145 166.684 -89.084 166.685 -208.394 -60.0191 -89.084 -60.0206 -290.231 GPRESSURE: 5685000 -49.2 140.708 -49.2237 140.79 -119.906 -37.1495 -52.0103 -154.35 -291.547 PRESSAVG: 5685000 9.20688 3.68802 24.3428 3.68805 13.0899 28.3369 24.3428 28.3369 -15.009 GPRESSAVG: 5685000 9.16052 4.03938 24.6525 3.59831 13.1959 27.9579 24.1423 28.6039 -15.0598 TIMING: 5685000 CPU: 14888.6, 0.00257511/step Wall: 14888.6, 0.00257511/step, 3.08656 hours remaining, 208.160156 MB of memory in use. ENERGY: 5685000 596.9985 1819.2957 1717.7013 107.5632 -212072.6288 18004.2891 0.0000 0.0000 34508.3766 -155318.4044 299.2745 -189826.7810 -155222.5872 298.8798 -188.5465 -153.5509 561407.2428 2.4293 2.4322 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5685000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5685000 WRITING COORDINATES TO RESTART FILE AT STEP 5685000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5685000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5686000 -336.647 -72.6608 111.439 -72.6619 -361.793 -20.3822 111.439 -20.3819 -60.7678 GPRESSURE: 5686000 -324.923 -53.5543 157.905 -78.4635 -313.598 -48.1318 100.349 -50.9568 -21.231 PRESSAVG: 5686000 24.7489 7.95222 6.56517 7.95221 7.86455 -1.23052 6.56515 -1.23051 -22.6524 GPRESSAVG: 5686000 24.5409 7.89334 6.32096 7.95049 7.76792 -0.733921 6.45138 -1.58647 -22.4795 TIMING: 5686000 CPU: 14891.2, 0.0026162/step Wall: 14891.2, 0.0026162/step, 3.13508 hours remaining, 208.363281 MB of memory in use. ENERGY: 5686000 576.0478 1814.0481 1711.3018 101.3067 -212006.6598 17734.9488 0.0000 0.0000 34618.9575 -155450.0489 300.2336 -190069.0065 -155354.0367 299.1756 -253.0692 -219.9172 562402.0483 3.3204 3.2765 PRESSURE: 5687000 -276.522 176.838 84.7226 176.838 -31.6385 -69.1134 84.7229 -69.1132 51.6091 GPRESSURE: 5687000 -276.589 180.805 168.461 177.344 3.93024 -68.6845 36.2579 -85.9007 127.347 PRESSAVG: 5687000 -17.0566 -15.6879 -2.29443 -15.6879 -28.1077 3.57245 -2.29444 3.57238 38.1247 GPRESSAVG: 5687000 -17.1502 -15.6225 -2.32227 -15.5581 -27.908 3.40132 -2.14994 3.56612 38.1044 TIMING: 5687000 CPU: 14893.8, 0.00256173/step Wall: 14893.8, 0.00256173/step, 3.06909 hours remaining, 208.363281 MB of memory in use. ENERGY: 5687000 592.9808 1845.3348 1710.8345 107.2136 -212179.1516 18210.2589 0.0000 0.0000 34650.8605 -155061.6686 300.5102 -189712.5290 -154967.8747 299.7362 -85.5172 -48.4374 563430.7067 -2.3465 -2.3179 PRESSURE: 5688000 -175.593 170.838 -154.848 170.837 239.075 244.924 -154.848 244.924 -61.3436 GPRESSURE: 5688000 -165.832 141.006 -139.899 194.294 268.425 138.222 -175.335 256.989 -10.5622 PRESSAVG: 5688000 0.0607258 -20.2081 -33.8982 -20.2081 -14.4925 7.13909 -33.8982 7.13916 12.5392 GPRESSAVG: 5688000 0.352055 -20.1265 -34.0525 -20.3497 -14.8067 7.20187 -34.0017 7.05123 12.6099 TIMING: 5688000 CPU: 14896.3, 0.00256044/step Wall: 14896.3, 0.00256044/step, 3.06684 hours remaining, 208.363281 MB of memory in use. ENERGY: 5688000 593.6185 1773.0077 1725.9771 90.0110 -212527.5602 18179.3391 0.0000 0.0000 34616.7159 -155548.8909 300.2141 -190165.6068 -155453.6690 299.4139 0.7130 30.6770 559968.8854 -0.6309 -0.6149 LDB: ============= START OF LOAD BALANCING ============== 14900.2 LDB: ============== END OF LOAD BALANCING =============== 14900.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14900.2 LDB: ============= START OF LOAD BALANCING ============== 14900.5 LDB: Largest compute 5826 load 0.020549 is 17.2% of average load 0.119648 LDB: Average compute 0.001341 is 1.1% of average load 0.119648 LDB: TIME 14900.5 LOAD: AVG 0.119648 MAX 0.161319 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.859 MB LDB: TIME 14900.5 LOAD: AVG 0.119648 MAX 0.161319 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.934 MB LDB: TIME 14900.5 LOAD: AVG 0.119648 MAX 0.161319 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.934 MB LDB: ============== END OF LOAD BALANCING =============== 14900.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14900.5 PRESSURE: 5689000 -94.1629 -73.961 -55.4176 -73.9604 -111.412 126.35 -55.4182 126.349 -91.4 GPRESSURE: 5689000 -10.7402 32.5006 75.3556 -99.7275 -105.82 103.544 -80.8988 206.19 -86.4429 PRESSAVG: 5689000 -17.6833 -6.68267 -0.446462 -6.6827 10.3817 5.14256 -0.446487 5.14257 6.26439 GPRESSAVG: 5689000 -17.4533 -6.88499 -0.298961 -7.12757 10.4129 4.61342 -0.664398 5.62521 5.8986 TIMING: 5689000 CPU: 14898.9, 0.0025768/step Wall: 14898.9, 0.0025768/step, 3.08572 hours remaining, 207.539062 MB of memory in use. ENERGY: 5689000 579.7399 1828.4186 1719.2591 96.0113 -212341.7996 18082.8035 0.0000 0.0000 34498.6402 -155536.9271 299.1901 -190035.5673 -155443.5903 298.7085 -98.9915 -67.6676 562003.8976 -0.3457 -0.3806 PRESSURE: 5690000 -232.879 -90.502 13.2699 -90.5013 -92.1515 -107.811 13.2693 -107.811 -277.518 GPRESSURE: 5690000 -205.982 25.934 -27.306 -86.3495 -64.4048 -202.202 -25.4915 -39.4925 -238.526 PRESSAVG: 5690000 -15.5812 -38.7497 -12.9261 -38.7497 -3.22789 4.03018 -12.926 4.03019 25.3225 GPRESSAVG: 5690000 -15.801 -38.6819 -12.5705 -38.2378 -3.30457 4.40806 -13.7516 3.74389 25.5277 TIMING: 5690000 CPU: 14901.5, 0.00257636/step Wall: 14901.5, 0.00257636/step, 3.08447 hours remaining, 207.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5690000 617.5019 1761.8276 1714.2538 94.2262 -212436.7325 18129.1928 0.0000 0.0000 34577.2544 -155542.4760 299.8719 -190119.7304 -155446.3285 298.7812 -200.8498 -169.6375 562451.4504 2.1711 2.1407 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5690000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5690000 WRITING COORDINATES TO RESTART FILE AT STEP 5690000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5690000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5691000 -187.559 183.384 35.5496 183.384 48.3351 -3.68865 35.5496 -3.68674 -168.154 GPRESSURE: 5691000 -142.805 173.781 7.57958 120.891 95.5794 -92.5693 57.3407 10.7927 -154.992 PRESSAVG: 5691000 -7.32825 -18.1281 -12.4011 -18.1281 -38.9129 11.5653 -12.4011 11.5652 30.3351 GPRESSAVG: 5691000 -7.26643 -18.3028 -12.704 -18.3961 -38.9251 11.3294 -11.417 11.9375 30.156 TIMING: 5691000 CPU: 14904.1, 0.00258623/step Wall: 14904.1, 0.00258623/step, 3.09557 hours remaining, 207.664062 MB of memory in use. ENERGY: 5691000 608.4055 1821.6519 1718.6833 110.9604 -212375.1146 18252.3000 0.0000 0.0000 34385.6846 -155477.4290 298.2105 -189863.1137 -155383.5026 298.8490 -102.4593 -67.4060 563418.7445 -5.3020 -5.3452 PRESSURE: 5692000 -149.075 21.8041 57.1889 21.8053 -20.2957 -65.3656 57.1895 -65.365 -139.106 GPRESSURE: 5692000 -105.582 -24.796 -26.3017 38.1865 27.8483 -89.2275 17.6414 -54.6082 -132.95 PRESSAVG: 5692000 8.25623 -8.79012 11.5672 -8.79012 18.3216 18.0229 11.5671 18.0229 -34.9071 GPRESSAVG: 5692000 8.24144 -9.02179 11.8389 -8.50455 18.159 18.0679 10.9598 17.5671 -34.9542 TIMING: 5692000 CPU: 14906.6, 0.00257307/step Wall: 14906.6, 0.00257307/step, 3.07911 hours remaining, 207.664062 MB of memory in use. ENERGY: 5692000 623.5315 1789.2704 1702.6681 95.8795 -212338.5956 18318.1923 0.0000 0.0000 34432.1071 -155376.9468 298.6131 -189809.0538 -155274.7939 298.4809 -102.8256 -70.2281 562671.5998 -2.7764 -2.8513 LDB: ============= START OF LOAD BALANCING ============== 14910.6 LDB: ============== END OF LOAD BALANCING =============== 14910.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14910.6 LDB: ============= START OF LOAD BALANCING ============== 14910.8 LDB: Largest compute 5826 load 0.020708 is 17.3% of average load 0.119576 LDB: Average compute 0.001340 is 1.1% of average load 0.119576 LDB: TIME 14910.8 LOAD: AVG 0.119576 MAX 0.161703 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.188 MB LDB: TIME 14910.8 LOAD: AVG 0.119576 MAX 0.161703 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.391 MB LDB: TIME 14910.8 LOAD: AVG 0.119576 MAX 0.161703 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.391 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14910.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14910.8 PRESSURE: 5693000 140.309 -120.904 90.5501 -120.904 -106.236 -134.765 90.5506 -134.765 11.13 GPRESSURE: 5693000 110.46 -159.352 65.2312 -71.0265 -34.8192 -181.798 60.0917 -123.441 63.0363 PRESSAVG: 5693000 43.967 1.75459 8.69211 1.75458 -39.5796 32.0977 8.69211 32.0976 -0.541386 GPRESSAVG: 5693000 43.9517 2.23861 8.78856 1.96847 -39.5988 32.0431 8.5461 32.6397 -0.54354 TIMING: 5693000 CPU: 14909.2, 0.00257887/step Wall: 14909.2, 0.00257887/step, 3.08533 hours remaining, 208.441406 MB of memory in use. ENERGY: 5693000 608.6434 1805.7485 1692.3976 103.6082 -212501.3758 18273.7602 0.0000 0.0000 34274.1249 -155743.0930 297.2430 -190017.2179 -155648.4930 298.7541 15.0677 46.2256 561992.6417 1.2820 1.2698 PRESSURE: 5694000 -131.16 94.2885 -140.333 94.2884 44.7966 17.4976 -140.333 17.4978 89.4273 GPRESSURE: 5694000 -123.022 180.675 -66.1109 52.3111 82.4558 26.6862 -167.486 29.9905 156.935 PRESSAVG: 5694000 69.7119 -0.683993 -19.8434 -0.683992 -40.668 -2.13591 -19.8435 -2.13594 -25.4622 GPRESSAVG: 5694000 69.4472 -0.766956 -19.8986 -0.990278 -40.6388 -2.23161 -19.487 -2.23989 -25.0981 TIMING: 5694000 CPU: 14911.8, 0.00256762/step Wall: 14911.8, 0.00256762/step, 3.07115 hours remaining, 208.621094 MB of memory in use. ENERGY: 5694000 626.9354 1839.4106 1702.0696 98.8947 -212135.4763 18245.2481 0.0000 0.0000 34430.5538 -155192.3640 298.5996 -189622.9179 -155108.5350 298.7787 1.0212 38.7899 561050.5847 1.1939 1.2368 PRESSURE: 5695000 217.006 149.821 106.766 149.821 -44.8015 60.2128 106.766 60.2139 -25.4881 GPRESSURE: 5695000 231.551 66.8747 106.654 198.404 26.1639 35.0492 144.361 -34.6311 -18.4708 PRESSAVG: 5695000 31.4874 -7.77044 -17.265 -7.77043 -37.7752 -21.5652 -17.2649 -21.5652 -0.716806 GPRESSAVG: 5695000 31.5452 -7.97694 -17.4072 -7.83358 -37.5605 -21.0729 -17.3619 -22.0952 -0.651023 TIMING: 5695000 CPU: 14914.3, 0.00256118/step Wall: 14914.3, 0.00256118/step, 3.06275 hours remaining, 208.621094 MB of memory in use. ENERGY: 5695000 605.0872 1808.8130 1713.1625 103.7913 -212409.4801 18415.9767 0.0000 0.0000 34550.9522 -155211.6971 299.6438 -189762.6493 -155123.2973 299.4764 48.9053 79.7479 563025.7863 -2.3349 -2.2221 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5695000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5695000 WRITING COORDINATES TO RESTART FILE AT STEP 5695000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5695000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5696000 -138.517 -30.2374 158.308 -30.2366 69.7846 104.091 158.309 104.09 -138.373 GPRESSURE: 5696000 -101.048 -8.50229 107.739 -74.6645 126.573 59.4379 187.902 49.1789 -127.884 PRESSAVG: 5696000 17.8061 7.37648 31.5882 7.37646 13.9353 -23.1268 31.5882 -23.1268 -36.8459 GPRESSAVG: 5696000 17.827 7.4928 31.7113 7.71464 13.8613 -23.7778 31.9603 -23.0877 -36.8559 TIMING: 5696000 CPU: 14917, 0.00263074/step Wall: 14917, 0.00263074/step, 3.1452 hours remaining, 208.621094 MB of memory in use. ENERGY: 5696000 573.6749 1793.3623 1723.3463 101.6930 -212186.6444 18006.1092 0.0000 0.0000 34768.1746 -155220.2841 301.5276 -189988.4587 -155131.8486 299.5791 -69.0350 -34.1196 561036.6010 -1.7015 -1.7225 LDB: ============= START OF LOAD BALANCING ============== 14920.9 LDB: ============== END OF LOAD BALANCING =============== 14920.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14920.9 LDB: ============= START OF LOAD BALANCING ============== 14921.2 LDB: Largest compute 5826 load 0.021544 is 18.0% of average load 0.119666 LDB: Average compute 0.001343 is 1.1% of average load 0.119666 LDB: TIME 14921.2 LOAD: AVG 0.119666 MAX 0.159996 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.207 MB LDB: TIME 14921.2 LOAD: AVG 0.119666 MAX 0.159996 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.207 MB LDB: TIME 14921.2 LOAD: AVG 0.119666 MAX 0.159996 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.207 MB LDB: ============== END OF LOAD BALANCING =============== 14921.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14921.2 PRESSURE: 5697000 139.849 72.5933 -125.093 72.5933 222.075 30.0344 -125.093 30.0338 -319.903 GPRESSURE: 5697000 190.874 88.6912 -111.108 176.619 162.674 8.6887 -32.7766 14.18 -202.182 PRESSAVG: 5697000 14.3157 -21.4107 13.2834 -21.4107 31.9964 26.9862 13.2834 26.9862 -29.6137 GPRESSAVG: 5697000 14.5502 -21.4666 13.265 -21.477 31.8454 26.9446 12.8284 27.383 -29.676 TIMING: 5697000 CPU: 14919.5, 0.00257376/step Wall: 14919.5, 0.00257376/step, 3.07636 hours remaining, 207.734375 MB of memory in use. ENERGY: 5697000 608.5989 1749.1074 1713.4605 101.2306 -212118.3172 18348.0966 0.0000 0.0000 34623.0755 -154974.7477 300.2693 -189597.8232 -154879.8766 299.8301 14.0067 50.4554 561772.3575 5.5661 5.5732 PRESSURE: 5698000 -59.095 -113.118 94.9761 -113.118 -263.693 -121.996 94.9774 -121.996 153.101 GPRESSURE: 5698000 -18.5868 -134.548 194.554 -83.5107 -196.931 -203.406 101.916 -153.163 149.631 PRESSAVG: 5698000 38.5586 -16.3199 21.676 -16.3199 -42.168 0.484638 21.6761 0.484591 16.3954 GPRESSAVG: 5698000 38.6198 -15.9358 21.5623 -16.4406 -42.0676 0.620909 21.4475 0.211425 16.35 TIMING: 5698000 CPU: 14922.1, 0.00256604/step Wall: 14922.1, 0.00256604/step, 3.06642 hours remaining, 207.734375 MB of memory in use. ENERGY: 5698000 605.2050 1801.6693 1718.1531 101.0785 -212077.3429 18220.9376 0.0000 0.0000 34584.9344 -155045.3650 299.9385 -189630.2995 -154949.6869 300.1994 -56.5622 -21.9623 561288.0624 4.2620 4.3007 PRESSURE: 5699000 -123.373 -3.83973 22.8909 -3.84016 -226.091 -70.5909 22.8905 -70.591 -162.692 GPRESSURE: 5699000 -110.23 62.8298 91.274 11.6583 -187.371 -141.498 18.7639 11.2573 -127.322 PRESSAVG: 5699000 -0.902908 -7.97606 17.0891 -7.97609 -2.93853 -14.3173 17.0891 -14.3173 17.1139 GPRESSAVG: 5699000 -0.646329 -8.1057 17.0818 -7.3453 -3.09008 -14.2471 17.5716 -13.9372 17.2558 TIMING: 5699000 CPU: 14924.7, 0.00256417/step Wall: 14924.7, 0.00256417/step, 3.06347 hours remaining, 207.734375 MB of memory in use. ENERGY: 5699000 595.7609 1804.4548 1703.5309 105.6127 -212164.6791 18141.3406 0.0000 0.0000 34450.4763 -155363.5028 298.7724 -189813.9792 -155272.1331 300.4061 -170.7186 -141.6410 563288.8890 4.4242 4.5065 PRESSURE: 5700000 -125.387 228.105 -18.7218 228.107 53.8709 116.006 -18.7198 116.005 64.0988 GPRESSURE: 5700000 -94.3069 173.08 44.5483 273.53 114.326 33.0674 -58.2155 147.602 76.5308 PRESSAVG: 5700000 0.337073 14.0954 -1.82146 14.0954 -5.2599 -11.0105 -1.82146 -11.0105 3.08001 GPRESSAVG: 5700000 0.405949 14.092 -1.50516 14.0235 -5.36223 -11.1218 -1.67274 -11.1816 3.25852 TIMING: 5700000 CPU: 14927.2, 0.002565/step Wall: 14927.2, 0.002565/step, 3.06375 hours remaining, 207.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5700000 602.2039 1850.7091 1692.0231 109.9830 -212275.9038 18209.6925 0.0000 0.0000 34216.8421 -155594.4501 296.7462 -189811.2922 -155515.8030 298.8680 -2.4726 32.1832 562244.5598 -0.6143 -0.5659 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5700000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5700000 WRITING COORDINATES TO RESTART FILE AT STEP 5700000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5700000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 14931.3 LDB: ============== END OF LOAD BALANCING =============== 14931.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14931.3 LDB: ============= START OF LOAD BALANCING ============== 14931.5 LDB: Largest compute 5826 load 0.020203 is 16.9% of average load 0.119693 LDB: Average compute 0.001349 is 1.1% of average load 0.119693 LDB: TIME 14931.5 LOAD: AVG 0.119693 MAX 0.16127 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.125 MB LDB: TIME 14931.5 LOAD: AVG 0.119693 MAX 0.16127 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.328 MB LDB: TIME 14931.5 LOAD: AVG 0.119693 MAX 0.16127 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.328 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14931.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14931.6 PRESSURE: 5701000 -158.618 -109.347 142.066 -109.348 -97.6821 80.3288 142.067 80.3286 -158.396 GPRESSURE: 5701000 -95.4713 -14.9079 157.856 -179.411 -38.9475 46.5674 112.443 36.6474 -181.874 PRESSAVG: 5701000 11.1729 -35.1337 -2.77282 -35.1337 -13.2464 5.56461 -2.77285 5.56455 11.3381 GPRESSAVG: 5701000 11.1116 -35.2518 -2.75297 -35.055 -13.3407 5.49494 -2.98737 5.40459 11.4693 TIMING: 5701000 CPU: 14929.9, 0.00269729/step Wall: 14929.9, 0.00269729/step, 3.22101 hours remaining, 207.617188 MB of memory in use. ENERGY: 5701000 643.1668 1835.9666 1727.1846 104.7134 -212351.0619 18226.8308 0.0000 0.0000 34605.4848 -155207.7149 300.1167 -189813.1997 -155117.8497 299.3788 -138.2322 -105.4311 563173.4678 3.0882 3.0801 PRESSURE: 5702000 -44.7245 52.0371 86.9912 52.0368 -199.713 31.6139 86.9907 31.6161 -22.3976 GPRESSURE: 5702000 -31.8717 57.3754 51.6843 17.0634 -165.352 21.1695 123.175 82.2936 45.811 PRESSAVG: 5702000 14.4048 -20.4223 -17.2191 -20.4223 -4.50416 10.9 -17.2191 10.9 -9.54094 GPRESSAVG: 5702000 14.4514 -20.031 -17.5463 -20.7396 -4.48739 10.8208 -17.0624 11.0308 -9.63078 TIMING: 5702000 CPU: 14932.5, 0.00257258/step Wall: 14932.5, 0.00257258/step, 3.07138 hours remaining, 207.617188 MB of memory in use. ENERGY: 5702000 594.0300 1775.8446 1731.0368 98.5611 -212470.7240 18337.4508 0.0000 0.0000 34423.9413 -155509.8594 298.5423 -189933.8007 -155410.9498 298.9526 -88.9451 -50.4710 561929.5486 0.1199 0.1111 PRESSURE: 5703000 -49.8344 0.5661 -6.70448 0.567248 -350.622 228.111 -6.70401 228.112 102.764 GPRESSURE: 5703000 51.7281 -68.3376 -30.6989 63.8996 -299.325 233.181 -5.51942 137.86 40.8633 PRESSAVG: 5703000 18.7225 18.924 -6.5162 18.924 -20.2277 15.8986 -6.51617 15.8986 6.82945 GPRESSAVG: 5703000 18.7391 18.3747 -6.23876 19.1079 -20.4118 16.3029 -6.89321 15.702 6.97328 TIMING: 5703000 CPU: 14935.1, 0.00256837/step Wall: 14935.1, 0.00256837/step, 3.06563 hours remaining, 207.636719 MB of memory in use. ENERGY: 5703000 615.3368 1830.4023 1695.3991 95.1153 -211898.0030 18064.7210 0.0000 0.0000 34437.7478 -155159.2808 298.6620 -189597.0285 -155063.9700 299.0498 -99.2308 -68.9112 562972.6987 1.7747 1.7669 PRESSURE: 5704000 -38.6053 -47.9014 -13.8983 -47.9006 226.303 83.1877 -13.8978 83.1877 -42.91 GPRESSURE: 5704000 -16.3744 -42.2289 -37.2934 -28.1558 233.048 53.7385 41.6607 109.632 21.2368 PRESSAVG: 5704000 8.49417 13.0594 -9.04935 13.0594 6.38632 -25.1205 -9.04933 -25.1205 7.80593 GPRESSAVG: 5704000 8.72591 12.8408 -9.68603 13.1698 6.12514 -25.7168 -8.31892 -24.876 7.68323 TIMING: 5704000 CPU: 14937.6, 0.00256514/step Wall: 14937.6, 0.00256514/step, 3.06107 hours remaining, 207.636719 MB of memory in use. ENERGY: 5704000 613.2720 1834.8501 1698.1152 92.0020 -212365.9228 18410.2275 0.0000 0.0000 34488.0469 -155229.4091 299.0982 -189717.4560 -155138.2935 299.4015 48.2626 79.3035 562384.9426 7.5621 7.5114 LDB: ============= START OF LOAD BALANCING ============== 14941.6 LDB: ============== END OF LOAD BALANCING =============== 14941.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14941.6 LDB: ============= START OF LOAD BALANCING ============== 14941.8 LDB: Largest compute 5826 load 0.018971 is 15.8% of average load 0.119702 LDB: Average compute 0.001339 is 1.1% of average load 0.119702 LDB: TIME 14941.8 LOAD: AVG 0.119702 MAX 0.159035 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.543 MB LDB: TIME 14941.8 LOAD: AVG 0.119702 MAX 0.159035 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.543 MB LDB: TIME 14941.8 LOAD: AVG 0.119702 MAX 0.159035 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.543 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14941.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14941.8 PRESSURE: 5705000 -192.514 25.4505 -97.8407 25.4499 -124.963 -65.3796 -97.8404 -65.3791 -437.066 GPRESSURE: 5705000 -165.854 -12.2323 -137.501 55.6663 -102.953 -44.9968 -163.476 -60.9235 -390.046 PRESSAVG: 5705000 -21.2654 33.0679 -28.3846 33.0678 7.84145 13.9492 -28.3846 13.9492 7.30332 GPRESSAVG: 5705000 -21.5206 33.0408 -27.6718 32.7592 8.17095 14.1033 -28.9308 13.6928 7.49907 TIMING: 5705000 CPU: 14940.2, 0.00257424/step Wall: 14940.2, 0.00257424/step, 3.07121 hours remaining, 209.097656 MB of memory in use. ENERGY: 5705000 612.6033 1765.9128 1737.7197 93.1236 -212358.5466 18069.7049 0.0000 0.0000 34660.7965 -155418.6858 300.5964 -190079.4823 -155318.8171 299.3509 -251.5143 -219.6175 561813.8400 -2.0402 -1.9502 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5705000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5705000 WRITING COORDINATES TO RESTART FILE AT STEP 5705000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5705000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5706000 -60.5721 59.8374 -23.6878 59.8389 -67.6764 -55.918 -23.688 -55.9162 23.5157 GPRESSURE: 5706000 -42.2642 58.5701 11.5622 9.37849 -16.6702 -29.5918 20.6385 -32.2661 54.1566 PRESSAVG: 5706000 -5.01736 -20.4997 13.5585 -20.4997 9.48088 -21.8897 13.5585 -21.8897 -3.16363 GPRESSAVG: 5706000 -4.576 -20.638 12.8312 -20.198 9.42201 -21.8438 14.0453 -21.8426 -3.46234 TIMING: 5706000 CPU: 14944.6, 0.00433273/step Wall: 14944.6, 0.00433273/step, 5.16799 hours remaining, 209.300781 MB of memory in use. ENERGY: 5706000 617.1341 1791.4351 1734.5571 99.0195 -212826.9366 18430.3455 0.0000 0.0000 34506.2310 -155648.2143 299.2559 -190154.4453 -155553.7794 298.8136 -34.9109 -1.5926 560655.7372 0.4333 0.4612 PRESSURE: 5707000 -54.6604 58.5608 -48.8239 58.5617 -258.304 91.814 -48.8243 91.8132 -344.272 GPRESSURE: 5707000 -55.8672 15.8376 -115.845 85.4177 -218.755 168.338 59.977 52.9435 -291.326 PRESSAVG: 5707000 -2.133 -23.3363 -14.1923 -23.3363 -12.0654 0.0976694 -14.1923 0.0976582 28.9714 GPRESSAVG: 5707000 -2.32472 -23.6481 -14.0287 -23.9671 -11.9722 0.313136 -14.4392 0.152684 28.7661 TIMING: 5707000 CPU: 14947.1, 0.00255726/step Wall: 14947.1, 0.00255726/step, 3.04953 hours remaining, 209.523438 MB of memory in use. ENERGY: 5707000 635.9089 1758.0081 1690.0196 107.3259 -211879.5008 18090.2930 0.0000 0.0000 34663.4880 -154934.4572 300.6197 -189597.9452 -154849.2519 299.9988 -219.0788 -188.6497 562195.1389 4.9243 4.8231 PRESSURE: 5708000 47.3485 194.636 -109.367 194.636 -33.0335 58.4795 -109.366 58.481 -214.999 GPRESSURE: 5708000 58.0946 295.867 -51.8587 117.914 34.8667 91.2617 -140.069 -46.9623 -192.152 PRESSAVG: 5708000 23.4798 20.1365 -15.3552 20.1365 -26.2145 -33.0767 -15.3551 -33.0767 9.89328 GPRESSAVG: 5708000 23.2123 20.436 -15.3897 20.2692 -26.3238 -33.4573 -15.4364 -33.0353 10.1754 TIMING: 5708000 CPU: 14949.7, 0.00255984/step Wall: 14949.7, 0.00255984/step, 3.0519 hours remaining, 209.523438 MB of memory in use. ENERGY: 5708000 572.9976 1754.8125 1702.5196 83.0944 -212114.1577 18120.8459 0.0000 0.0000 34728.7319 -155151.1557 301.1856 -189879.8876 -155054.8496 300.1619 -66.8946 -33.0635 561938.7401 2.3862 2.3546 LDB: ============= START OF LOAD BALANCING ============== 14953.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 14953.6 LDB: =============== DONE WITH MIGRATION ================ 14953.6 LDB: ============= START OF LOAD BALANCING ============== 14953.8 LDB: Largest compute 5826 load 0.018996 is 15.9% of average load 0.119695 LDB: Average compute 0.001340 is 1.1% of average load 0.119695 LDB: TIME 14953.9 LOAD: AVG 0.119695 MAX 0.160803 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.789 MB LDB: TIME 14953.9 LOAD: AVG 0.119695 MAX 0.160803 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.867 MB LDB: TIME 14953.9 LOAD: AVG 0.119695 MAX 0.160803 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.867 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14953.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14953.9 PRESSURE: 5709000 -57.0217 -114.437 -80.3393 -114.436 29.4492 -42.9267 -80.3379 -42.9271 -77.0627 GPRESSURE: 5709000 0.852966 -139.623 -143.111 -79.0275 59.9275 -21.554 -7.28307 -39.7592 -61.8448 PRESSAVG: 5709000 9.90974 -25.5666 14.1948 -25.5666 -24.44 -19.174 14.1948 -19.174 8.57251 GPRESSAVG: 5709000 9.66139 -26.2213 14.0817 -25.2277 -24.1088 -19.4196 14.317 -18.935 8.57658 TIMING: 5709000 CPU: 14952.2, 0.00257361/step Wall: 14952.2, 0.00257361/step, 3.0676 hours remaining, 208.593750 MB of memory in use. ENERGY: 5709000 609.2169 1839.4365 1706.6835 94.5269 -211996.6935 18204.6991 0.0000 0.0000 34460.1126 -155082.0180 298.8560 -189542.1306 -154998.2613 299.5972 -34.8784 -0.3548 562850.2547 -1.9859 -1.9569 PRESSURE: 5710000 -370.201 48.5607 -34.1682 48.5601 -207.789 33.3985 -34.1686 33.3985 18.3809 GPRESSURE: 5710000 -284.129 120.924 -33.6142 -26.0346 -199.078 -69.0893 30.6098 134.003 23.1327 PRESSAVG: 5710000 37.3942 6.53612 4.84063 6.5361 -44.0867 -33.1613 4.84067 -33.1613 7.00225 GPRESSAVG: 5710000 37.711 7.19913 4.91429 6.72241 -44.3241 -33.0686 4.80883 -33.1983 6.88625 TIMING: 5710000 CPU: 14954.8, 0.00256746/step Wall: 14954.8, 0.00256746/step, 3.05955 hours remaining, 208.796875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5710000 611.2636 1763.7090 1709.3530 93.5714 -211696.0839 17742.3566 0.0000 0.0000 34499.2907 -155276.5395 299.1957 -189775.8302 -155178.1861 299.2637 -186.5364 -153.3580 562909.9605 0.1033 0.0910 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5710000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5710000 WRITING COORDINATES TO RESTART FILE AT STEP 5710000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5710000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5711000 213.207 157.27 141.592 157.271 26.1537 -42.9582 141.592 -42.9582 172.558 GPRESSURE: 5711000 211.583 95.7775 83.6707 226.392 46.5863 13.0637 110.059 -103.028 250.061 PRESSAVG: 5711000 46.7777 3.01456 3.69426 3.01455 -12.799 17.4568 3.69423 17.4568 -23.224 GPRESSAVG: 5711000 46.4691 3.63364 3.48806 2.27468 -12.932 17.4817 3.60471 17.461 -23.0165 TIMING: 5711000 CPU: 14957.4, 0.00261912/step Wall: 14957.4, 0.00261912/step, 3.12039 hours remaining, 208.796875 MB of memory in use. ENERGY: 5711000 591.1107 1788.9707 1710.9413 95.8536 -212925.2327 18658.1720 0.0000 0.0000 34572.2143 -155507.9701 299.8282 -190080.1844 -155408.8712 299.0196 137.3063 169.4103 561245.1004 3.5849 3.5069 PRESSURE: 5712000 13.9219 64.2673 -115.611 64.2684 106.154 -10.5241 -115.61 -10.5247 81.8047 GPRESSURE: 5712000 51.6195 23.8089 -164.969 96.8018 114.3 -3.18306 -151.129 -63.2926 132.193 PRESSAVG: 5712000 -13.9684 -14.4604 16.4837 -14.4604 -47.5483 -37.049 16.4837 -37.049 41.5174 GPRESSAVG: 5712000 -13.5286 -14.9028 16.662 -13.8499 -47.4605 -36.909 16.5387 -37.0243 41.3353 TIMING: 5712000 CPU: 14960, 0.00255731/step Wall: 14960, 0.00255731/step, 3.04604 hours remaining, 208.796875 MB of memory in use. ENERGY: 5712000 590.6500 1817.7035 1695.5548 97.8111 -212348.6463 18398.5085 0.0000 0.0000 34572.5081 -155175.9104 299.8307 -189748.4185 -155077.8963 299.3582 67.2934 99.3706 560433.5756 -6.6664 -6.5513 LDB: ============= START OF LOAD BALANCING ============== 14963.9 LDB: ============== END OF LOAD BALANCING =============== 14963.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14963.9 LDB: ============= START OF LOAD BALANCING ============== 14964.2 LDB: Largest compute 5826 load 0.019804 is 16.6% of average load 0.119591 LDB: Average compute 0.001344 is 1.1% of average load 0.119591 LDB: TIME 14964.2 LOAD: AVG 0.119591 MAX 0.160248 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.066 MB LDB: TIME 14964.2 LOAD: AVG 0.119591 MAX 0.160248 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.27 MB LDB: TIME 14964.2 LOAD: AVG 0.119591 MAX 0.160248 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.27 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14964.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14964.2 PRESSURE: 5713000 72.3061 62.7227 -65.2946 62.7238 -113.766 122.944 -65.2947 122.942 -13.9976 GPRESSURE: 5713000 124.382 102.154 -70.2246 14.9503 -81.1471 110.206 -2.37771 128.732 5.11396 PRESSAVG: 5713000 4.66143 -0.938725 43.2314 -0.938746 -7.23804 -9.61184 43.2314 -9.61184 -5.56334 GPRESSAVG: 5713000 4.58837 -0.863358 43.657 -1.32997 -7.18613 -9.72505 43.3173 -9.68272 -5.49274 TIMING: 5713000 CPU: 14962.6, 0.00257142/step Wall: 14962.6, 0.00257142/step, 3.06214 hours remaining, 208.328125 MB of memory in use. ENERGY: 5713000 593.1333 1790.5846 1688.3846 117.4329 -211730.6338 18071.3883 0.0000 0.0000 34429.0972 -155040.6130 298.5870 -189469.7102 -154949.7768 299.3723 -18.4858 16.1164 564157.6830 -2.7133 -2.6968 PRESSURE: 5714000 -35.6887 -41.7439 64.5548 -41.7427 5.41891 81.7564 64.5536 81.7556 72.6178 GPRESSURE: 5714000 -25.3556 -38.3971 21.6237 -18.267 46.1261 43.7244 55.6677 26.9645 125.356 PRESSAVG: 5714000 35.8633 1.99093 2.4535 1.99093 -27.315 6.54829 2.45352 6.54835 -11.4597 GPRESSAVG: 5714000 35.8111 1.68094 2.46373 2.50239 -27.4037 6.19467 2.39555 6.2967 -11.6612 TIMING: 5714000 CPU: 14965.1, 0.00255522/step Wall: 14965.1, 0.00255522/step, 3.04213 hours remaining, 208.328125 MB of memory in use. ENERGY: 5714000 609.6678 1833.2449 1730.8754 98.9652 -212521.0592 18424.7033 0.0000 0.0000 34825.7843 -154997.8184 302.0273 -189823.6026 -154907.3748 300.6543 14.1160 48.7088 562807.5934 -0.9705 -1.0846 PRESSURE: 5715000 -63.9873 137.764 -53.4932 137.764 -119.66 -113.478 -53.4929 -113.478 -7.99183 GPRESSURE: 5715000 -59.1429 125.39 -38.6808 134.802 -87.9311 -129.148 -72.0486 -128.147 44.7279 PRESSAVG: 5715000 7.37367 43.4989 5.76517 43.4988 7.38068 8.27064 5.76512 8.27064 7.40208 GPRESSAVG: 5715000 7.5234 43.8948 5.66105 43.2934 6.84867 8.87873 6.1145 8.46125 7.59332 TIMING: 5715000 CPU: 14967.7, 0.00256194/step Wall: 14967.7, 0.00256194/step, 3.04942 hours remaining, 208.531250 MB of memory in use. ENERGY: 5715000 601.0904 1800.6466 1726.9114 106.9875 -212320.9964 18206.7105 0.0000 0.0000 34563.2893 -155315.3607 299.7508 -189878.6499 -155225.7819 299.3015 -63.8799 -34.1154 563344.4071 7.3855 7.3218 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5715000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5715000 WRITING COORDINATES TO RESTART FILE AT STEP 5715000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5715000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5716000 114.189 -94.2868 60.5289 -94.2874 -280.866 86.0489 60.529 86.0493 -114.174 GPRESSURE: 5716000 63.7946 -102.068 72.9915 -30.8949 -205.631 172.388 52.6675 93.3224 -42.0012 PRESSAVG: 5716000 -12.5476 46.7283 -19.8517 46.7283 -25.1559 10.6021 -19.8517 10.6021 30.1718 GPRESSAVG: 5716000 -12.4717 46.6585 -19.7368 46.6359 -24.9703 10.6098 -19.742 10.5831 30.0537 TIMING: 5716000 CPU: 14970.3, 0.0026182/step Wall: 14970.3, 0.0026182/step, 3.11566 hours remaining, 208.531250 MB of memory in use. ENERGY: 5716000 613.1582 1799.3650 1695.9107 99.1440 -212379.0751 18058.7941 0.0000 0.0000 34696.7216 -155415.9815 300.9080 -190112.7031 -155323.9295 298.7032 -93.6169 -61.2793 561263.8643 -2.5106 -2.4628 LDB: ============= START OF LOAD BALANCING ============== 14974.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 14974.2 LDB: =============== DONE WITH MIGRATION ================ 14974.2 LDB: ============= START OF LOAD BALANCING ============== 14974.5 LDB: Largest compute 5826 load 0.018727 is 15.7% of average load 0.119603 LDB: Average compute 0.001342 is 1.1% of average load 0.119603 LDB: TIME 14974.5 LOAD: AVG 0.119603 MAX 0.161116 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.871 MB LDB: TIME 14974.5 LOAD: AVG 0.119603 MAX 0.161116 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.918 MB LDB: TIME 14974.5 LOAD: AVG 0.119603 MAX 0.161116 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.918 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14974.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14974.5 PRESSURE: 5717000 120.81 -91.1149 96.9099 -91.116 179.277 116.197 96.9094 116.198 -44.9071 GPRESSURE: 5717000 93.9541 43.4346 96.5238 -160.489 231.558 95.0337 194.057 197.581 26.7557 PRESSAVG: 5717000 18.976 8.09321 -41.3585 8.09321 -37.7766 -11.9464 -41.3585 -11.9464 22.4744 GPRESSAVG: 5717000 18.5291 8.02078 -41.4471 7.94458 -37.2225 -11.5625 -41.1673 -11.9655 22.5311 TIMING: 5717000 CPU: 14972.9, 0.00257543/step Wall: 14972.9, 0.00257543/step, 3.06404 hours remaining, 210.128906 MB of memory in use. ENERGY: 5717000 599.1212 1723.4782 1727.9329 115.7314 -212537.8202 18680.4141 0.0000 0.0000 34347.7854 -155343.3570 297.8818 -189691.1424 -155251.5257 299.3089 85.0599 117.4226 563934.2615 1.2246 1.2792 PRESSURE: 5718000 63.7324 -191.876 -1.90062 -191.876 116.134 -44.4558 -1.90067 -44.4572 110.391 GPRESSURE: 5718000 141.562 -173.269 19.7359 -81.9157 143.111 -12.7072 -62.353 -13.4716 93.2711 PRESSAVG: 5718000 -29.8847 15.7401 15.6888 15.7401 14.5837 7.97418 15.6888 7.97415 19.6654 GPRESSAVG: 5718000 -29.7073 15.6732 15.9706 15.9968 14.3717 7.33823 15.1985 7.92037 19.9661 TIMING: 5718000 CPU: 14975.4, 0.00255977/step Wall: 14975.4, 0.00255977/step, 3.04471 hours remaining, 210.199219 MB of memory in use. ENERGY: 5718000 588.6897 1830.5942 1727.0597 106.2904 -212552.3379 18422.2512 0.0000 0.0000 34576.6234 -155300.8294 299.8664 -189877.4527 -155211.5479 299.4666 96.7524 125.9815 561825.7449 1.4548 1.5435 PRESSURE: 5719000 146.021 25.4114 44.6523 25.4109 -272.922 4.2157 44.6524 4.21569 4.85386 GPRESSURE: 5719000 153.602 9.30737 10.9121 4.7285 -255.098 -62.3557 87.2236 -61.0552 79.1881 PRESSAVG: 5719000 44.5966 27.9843 19.5947 27.9843 -5.35272 17.9389 19.5947 17.9388 -34.5702 GPRESSAVG: 5719000 44.5366 28.0682 19.328 27.7395 -5.14134 18.2974 19.8457 17.6994 -34.6465 TIMING: 5719000 CPU: 14978, 0.00255681/step Wall: 14978, 0.00255681/step, 3.04047 hours remaining, 210.199219 MB of memory in use. ENERGY: 5719000 617.7624 1820.3632 1711.5955 92.7097 -211906.6779 18070.3187 0.0000 0.0000 34445.4853 -155148.4432 298.7291 -189593.9285 -155059.9402 299.7790 -40.6825 -7.4360 562485.2964 1.5579 1.5829 PRESSURE: 5720000 85.6391 123.5 5.77508 123.5 -103.965 65.5222 5.77619 65.5224 -107.239 GPRESSURE: 5720000 154.644 117.908 -38.9662 215.342 -44.7636 27.4406 90.5057 115.39 -135.099 PRESSAVG: 5720000 7.02995 41.7108 -7.40177 41.7108 21.2991 0.28572 -7.4018 0.285754 -17.1944 GPRESSAVG: 5720000 7.09908 41.298 -8.1814 42.1171 21.3313 0.156731 -7.12714 0.557189 -17.0836 TIMING: 5720000 CPU: 14980.5, 0.00256235/step Wall: 14980.5, 0.00256235/step, 3.04635 hours remaining, 210.199219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5720000 606.2674 1861.2360 1706.3400 95.0786 -212556.5870 18317.0216 0.0000 0.0000 34559.1619 -155411.4815 299.7150 -189970.6434 -155316.5843 299.1024 -41.8552 -8.4063 562319.8376 3.7116 3.7822 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5720000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5720000 WRITING COORDINATES TO RESTART FILE AT STEP 5720000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5720000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 14984.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 14984.5 LDB: =============== DONE WITH MIGRATION ================ 14984.5 LDB: ============= START OF LOAD BALANCING ============== 14984.8 LDB: Largest compute 5826 load 0.020246 is 16.9% of average load 0.119584 LDB: Average compute 0.001346 is 1.1% of average load 0.119584 LDB: TIME 14984.8 LOAD: AVG 0.119584 MAX 0.162179 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.887 MB LDB: TIME 14984.8 LOAD: AVG 0.119584 MAX 0.162179 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.09 MB LDB: TIME 14984.8 LOAD: AVG 0.119584 MAX 0.162179 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.09 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14984.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14984.8 PRESSURE: 5721000 -259.243 36.1477 165.003 36.1479 203.582 110.949 165.003 110.948 -313.544 GPRESSURE: 5721000 -220.039 58.5372 207.438 78.3123 229.001 177.927 162.015 82.8835 -280.008 PRESSAVG: 5721000 17.8215 16.2125 -0.503629 16.2125 17.1978 -7.47926 -0.50364 -7.47924 -32.1566 GPRESSAVG: 5721000 17.9902 16.5688 0.0823279 16.0322 17.1433 -7.26164 -1.0825 -7.40263 -32.049 TIMING: 5721000 CPU: 14983.2, 0.00262697/step Wall: 14983.2, 0.00262697/step, 3.12245 hours remaining, 207.816406 MB of memory in use. ENERGY: 5721000 624.7236 1788.2470 1719.8853 111.2163 -212118.8496 18180.8392 0.0000 0.0000 34353.1782 -155340.7599 297.9286 -189693.9381 -155246.9647 299.1466 -123.0685 -90.3486 563890.5404 0.9542 1.0282 PRESSURE: 5722000 -66.2929 -15.4655 26.962 -15.4668 -8.95463 -97.8856 26.9624 -97.8852 68.4612 GPRESSURE: 5722000 -45.3223 -62.3622 31.8543 -54.8889 3.5289 -128.097 -40.3726 -86.1992 138.987 PRESSAVG: 5722000 8.7921 10.3979 -9.13996 10.3979 -22.5172 -33.0848 -9.13993 -33.0848 7.60224 GPRESSAVG: 5722000 8.53032 9.99214 -9.03721 10.5143 -22.5494 -33.3547 -8.83627 -32.7243 7.91291 TIMING: 5722000 CPU: 14985.7, 0.00257266/step Wall: 14985.7, 0.00257266/step, 3.05718 hours remaining, 207.816406 MB of memory in use. ENERGY: 5722000 591.6686 1796.7633 1687.5177 107.1315 -212129.9780 18315.9581 0.0000 0.0000 34363.7414 -155267.1975 298.0202 -189630.9388 -155185.6289 299.6841 -2.2621 32.3980 562602.4181 -2.0410 -2.0354 PRESSURE: 5723000 284.084 11.0669 88.2902 11.0668 170.875 -133.115 88.2901 -133.115 -28.0854 GPRESSURE: 5723000 265.09 27.2041 50.7195 -5.76559 223.562 -66.8151 55.8822 -178.029 38.8242 PRESSAVG: 5723000 1.00193 24.2697 -20.3826 24.2697 -34.8539 7.41492 -20.3826 7.41492 32.5741 GPRESSAVG: 5723000 1.08099 24.2663 -20.8024 23.9103 -34.7212 8.04286 -20.2539 7.30197 32.3924 TIMING: 5723000 CPU: 14988.3, 0.00256278/step Wall: 14988.3, 0.00256278/step, 3.04473 hours remaining, 207.816406 MB of memory in use. ENERGY: 5723000 600.1114 1775.8158 1699.1461 111.6516 -212835.9244 18548.2280 0.0000 0.0000 34491.8756 -155609.0960 299.1314 -190100.9715 -155510.6837 298.8193 142.2914 175.8252 560874.2523 -0.4260 -0.4159 PRESSURE: 5724000 21.1252 -93.0394 72.4524 -93.0396 -12.3009 37.4805 72.4524 37.4816 -51.9656 GPRESSURE: 5724000 2.84808 -195.244 53.5119 -51.5986 44.5503 5.37517 180.125 69.2867 18.3611 PRESSAVG: 5724000 -14.2412 20.7943 -30.7062 20.7943 32.9338 -7.43959 -30.7062 -7.43957 10.9849 GPRESSAVG: 5724000 -14.2583 21.243 -30.0192 20.8448 33.1401 -7.79574 -30.9165 -7.2419 10.8255 TIMING: 5724000 CPU: 14990.9, 0.0025659/step Wall: 14990.9, 0.0025659/step, 3.04772 hours remaining, 207.816406 MB of memory in use. ENERGY: 5724000 587.5425 1753.6106 1716.0383 97.1210 -212537.4891 18126.2143 0.0000 0.0000 34590.0447 -155666.9176 299.9828 -190256.9623 -155571.1763 298.5152 -14.3804 21.9198 559839.2643 9.8925 9.9024 LDB: ============= START OF LOAD BALANCING ============== 14994.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 14994.8 LDB: =============== DONE WITH MIGRATION ================ 14994.8 LDB: ============= START OF LOAD BALANCING ============== 14995.1 LDB: Largest compute 5826 load 0.020151 is 16.9% of average load 0.119583 LDB: Average compute 0.001351 is 1.1% of average load 0.119583 LDB: TIME 14995.1 LOAD: AVG 0.119583 MAX 0.159796 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.102 MB LDB: TIME 14995.1 LOAD: AVG 0.119583 MAX 0.159796 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.145 MB LDB: TIME 14995.1 LOAD: AVG 0.119583 MAX 0.159796 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.145 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 14995.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14995.1 PRESSURE: 5725000 -156.397 -8.24619 12.7703 -8.24653 -221.098 52.0898 12.7703 52.0893 122.137 GPRESSURE: 5725000 -170.14 -83.6282 24.6706 61.5736 -132.139 59.8218 -34.7072 96.8621 150.583 PRESSAVG: 5725000 3.39399 -10.9805 11.0289 -10.9805 -18.4237 -0.689389 11.0289 -0.689339 20.6935 GPRESSAVG: 5725000 3.14591 -11.3221 10.7629 -10.9102 -18.468 -0.0516493 11.0822 -0.829276 20.9495 TIMING: 5725000 CPU: 14993.5, 0.00258373/step Wall: 14993.5, 0.00258373/step, 3.06818 hours remaining, 209.132812 MB of memory in use. ENERGY: 5725000 644.0523 1753.3660 1693.5091 96.9879 -211990.8907 18019.1698 0.0000 0.0000 34380.9068 -155402.8988 298.1691 -189783.8057 -155314.5614 298.5221 -85.1193 -50.5655 559648.6702 1.8879 1.8758 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5725000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5725000 WRITING COORDINATES TO RESTART FILE AT STEP 5725000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5725000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5726000 -199.414 40.6804 95.9955 40.6796 -419.007 -31.1269 95.9951 -31.1278 -223.927 GPRESSURE: 5726000 -203.129 -12.2013 25.2603 -24.7312 -394.853 -135.091 110.045 7.74248 -159.337 PRESSAVG: 5726000 7.0865 9.89673 4.56127 9.89675 -32.0763 13.2913 4.56127 13.2913 22.8092 GPRESSAVG: 5726000 7.27196 10.1127 4.72948 9.52189 -32.3567 13.0757 4.3142 13.7562 22.7708 TIMING: 5726000 CPU: 14996.1, 0.00262675/step Wall: 14996.1, 0.00262675/step, 3.11854 hours remaining, 209.335938 MB of memory in use. ENERGY: 5726000 623.7096 1759.7630 1716.1779 107.8393 -211931.5194 17847.4770 0.0000 0.0000 34643.7255 -155232.8271 300.4484 -189876.5526 -155141.8456 299.3628 -280.7828 -252.4397 560911.1105 -0.7269 -0.7713 PRESSURE: 5727000 -6.41454 -111.495 -127.312 -111.495 140.694 -92.4918 -127.311 -92.4923 -108.322 GPRESSURE: 5727000 27.5071 -121.322 -202.216 -80.6394 157.16 -83.5462 -24.1465 -96.1879 -66.8869 PRESSAVG: 5727000 -1.68426 -10.7074 -14.3751 -10.7074 23.8642 -11.3004 -14.3751 -11.3004 -22.2667 GPRESSAVG: 5727000 -1.7949 -10.7256 -14.6091 -10.3403 23.9395 -10.8952 -14.2492 -12.0486 -22.3759 TIMING: 5727000 CPU: 14998.6, 0.00256161/step Wall: 14998.6, 0.00256161/step, 3.04049 hours remaining, 209.335938 MB of memory in use. ENERGY: 5727000 622.1308 1828.6461 1730.6141 101.3537 -211974.7975 18196.6511 0.0000 0.0000 34340.1681 -155155.2336 297.8157 -189495.4017 -155061.2878 299.5851 8.6526 39.2600 561632.2613 -0.0289 -0.0771 PRESSURE: 5728000 0.641272 -71.0605 49.7542 -71.0597 374.037 169.572 49.7537 169.571 -200.3 GPRESSURE: 5728000 30.1156 -57.4039 103.468 -161.135 384.475 151.557 41.036 141.328 -138.429 PRESSAVG: 5728000 11.6271 -2.84064 14.377 -2.84061 6.61226 -10.1824 14.377 -10.1824 2.42912 GPRESSAVG: 5728000 11.7047 -3.2078 14.9088 -2.54171 6.38608 -10.7045 13.7344 -9.81265 2.6872 TIMING: 5728000 CPU: 15001.2, 0.00255771/step Wall: 15001.2, 0.00255771/step, 3.03514 hours remaining, 209.335938 MB of memory in use. ENERGY: 5728000 598.7015 1773.6251 1713.5311 108.0460 -212558.0798 18414.7700 0.0000 0.0000 34769.8848 -155179.5212 301.5425 -189949.4061 -155095.2418 300.2449 58.1263 92.0541 560121.1079 6.8895 6.9260 LDB: ============= START OF LOAD BALANCING ============== 15005.1 LDB: ============== END OF LOAD BALANCING =============== 15005.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15005.1 LDB: ============= START OF LOAD BALANCING ============== 15005.4 LDB: Largest compute 5826 load 0.018733 is 15.7% of average load 0.119546 LDB: Average compute 0.001348 is 1.1% of average load 0.119546 LDB: TIME 15005.4 LOAD: AVG 0.119546 MAX 0.163629 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.512 MB LDB: TIME 15005.4 LOAD: AVG 0.119546 MAX 0.163629 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.59 MB LDB: TIME 15005.4 LOAD: AVG 0.119546 MAX 0.163629 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.59 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15005.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15005.4 PRESSURE: 5729000 -163.989 -9.48041 22.8704 -9.48003 88.669 -42.3074 22.8711 -42.3065 -93.4677 GPRESSURE: 5729000 -158.928 -35.9002 17.6411 132.982 105.526 -10.047 -25.7154 -74.1849 1.78427 PRESSAVG: 5729000 7.74753 -3.32018 34.6106 -3.32016 -24.3262 -9.40337 34.6106 -9.4034 23.0646 GPRESSAVG: 5729000 8.17835 -3.13683 34.5082 -3.83418 -24.2137 -9.3179 34.854 -9.49792 22.532 TIMING: 5729000 CPU: 15003.8, 0.00257686/step Wall: 15003.8, 0.00257686/step, 3.05716 hours remaining, 208.160156 MB of memory in use. ENERGY: 5729000 597.4900 1804.4005 1700.3749 104.9941 -212332.8460 18153.6682 0.0000 0.0000 34509.0149 -155462.9034 299.2801 -189971.9183 -155365.0422 299.6908 -56.2624 -17.2057 561393.9369 2.1620 2.1656 PRESSURE: 5730000 142.208 -79.9077 25.4192 -79.9066 237.116 -134.2 25.4187 -134.199 264.951 GPRESSURE: 5730000 176.002 -35.6485 -33.3035 -112.067 253.051 -145.707 -51.9763 -184.944 324.15 PRESSAVG: 5730000 3.38579 5.22562 -14.1511 5.22563 -17.3724 -8.46874 -14.1511 -8.4687 28.7295 GPRESSAVG: 5730000 3.26664 5.11803 -14.3792 5.64227 -17.1775 -8.52957 -14.0052 -8.51699 28.9596 TIMING: 5730000 CPU: 15006.4, 0.00256999/step Wall: 15006.4, 0.00256999/step, 3.0483 hours remaining, 208.160156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5730000 606.5151 1806.0352 1717.0253 109.2505 -212714.3945 18680.4307 0.0000 0.0000 34428.9331 -155366.2044 298.5856 -189795.1376 -155271.0217 299.1734 214.7583 251.0679 561163.2067 4.9143 5.0162 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5730000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5730000 WRITING COORDINATES TO RESTART FILE AT STEP 5730000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5730000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5731000 -74.6314 18.2517 39.8759 18.2505 -16.7664 -38.4703 39.8747 -38.4708 -242.231 GPRESSURE: 5731000 -3.05543 -72.9621 61.8798 -3.75924 26.0677 -38.8894 83.6032 -13.0736 -255.611 PRESSAVG: 5731000 -3.10069 -11.2085 -12.6808 -11.2084 -21.8289 -32.0561 -12.6808 -32.0561 17.6395 GPRESSAVG: 5731000 -3.04496 -11.5108 -12.5452 -11.018 -21.9226 -31.4719 -12.4906 -32.4028 17.9489 TIMING: 5731000 CPU: 15009, 0.0026245/step Wall: 15009, 0.0026245/step, 3.11222 hours remaining, 208.160156 MB of memory in use. ENERGY: 5731000 603.8189 1786.8008 1707.9804 107.0269 -212632.1023 18225.2540 0.0000 0.0000 34478.4573 -155722.7640 299.0151 -190201.2212 -155630.6487 298.2531 -111.2096 -77.5329 562193.0965 -2.4300 -2.3395 PRESSURE: 5732000 87.8047 -42.3967 -48.5608 -42.3968 -25.1588 51.8132 -48.5608 51.8131 137.599 GPRESSURE: 5732000 140.836 53.4153 2.44191 -82.5492 61.581 14.7456 -18.8637 93.1458 90.7047 PRESSAVG: 5732000 -7.69515 21.1261 -19.8629 21.1261 1.8073 23.7886 -19.863 23.7886 8.49974 GPRESSAVG: 5732000 -7.62487 21.17 -20.3404 20.9091 2.20469 23.4005 -19.862 24.0718 8.22371 TIMING: 5732000 CPU: 15011.5, 0.00255651/step Wall: 15011.5, 0.00255651/step, 3.03088 hours remaining, 208.363281 MB of memory in use. ENERGY: 5732000 593.2426 1775.8544 1701.5586 101.9541 -212431.3932 18339.9944 0.0000 0.0000 34515.8666 -155402.9225 299.3395 -189918.7891 -155313.2612 298.9390 66.7482 97.7071 561300.2513 0.8706 0.9345 LDB: ============= START OF LOAD BALANCING ============== 15015.5 LDB: ============== END OF LOAD BALANCING =============== 15015.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15015.5 LDB: ============= START OF LOAD BALANCING ============== 15015.7 LDB: Largest compute 5826 load 0.019667 is 16.5% of average load 0.119535 LDB: Average compute 0.001354 is 1.1% of average load 0.119535 LDB: TIME 15015.7 LOAD: AVG 0.119535 MAX 0.158896 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.355 MB LDB: TIME 15015.7 LOAD: AVG 0.119535 MAX 0.158896 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.355 MB LDB: TIME 15015.7 LOAD: AVG 0.119535 MAX 0.158896 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.355 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15015.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15015.7 PRESSURE: 5733000 -363.393 -172.719 114.237 -172.719 -189.371 -27.4158 114.238 -27.4153 -134.643 GPRESSURE: 5733000 -295.764 -177.825 126.955 -75.7977 -181.383 -32.9694 77.8105 64.8554 -113.369 PRESSAVG: 5733000 36.677 35.7103 2.96589 35.7103 9.10954 12.0875 2.96592 12.0875 -44.022 GPRESSAVG: 5733000 36.5624 35.9682 3.27802 35.5605 8.92091 12.5622 2.75871 12.0777 -44.0879 TIMING: 5733000 CPU: 15014.1, 0.00257416/step Wall: 15014.1, 0.00257416/step, 3.05109 hours remaining, 208.839844 MB of memory in use. ENERGY: 5733000 600.3897 1802.4764 1703.5548 106.9735 -211509.3369 17856.3636 0.0000 0.0000 34710.1465 -154729.4323 301.0244 -189439.5788 -154634.4948 299.5865 -229.1357 -196.8385 563015.8575 0.5882 0.4652 PRESSURE: 5734000 -146.72 1.05287 -12.5436 1.05309 -55.3195 -34.6538 -12.5444 -34.653 -184.252 GPRESSURE: 5734000 -103.715 90.4388 59.552 -97.5072 13.9539 -22.9254 -14.9727 38.0009 -181.479 PRESSAVG: 5734000 7.92831 -43.6442 30.9359 -43.6441 -7.37106 15.9448 30.9359 15.9449 -15.0396 GPRESSAVG: 5734000 7.79008 -44.4221 31.119 -42.8735 -7.3164 15.5892 30.5276 16.5236 -14.9885 TIMING: 5734000 CPU: 15016.7, 0.00255887/step Wall: 15016.7, 0.00255887/step, 3.03226 hours remaining, 209.042969 MB of memory in use. ENERGY: 5734000 624.2534 1795.4147 1694.9790 107.6937 -212018.7140 18155.6738 0.0000 0.0000 34818.6830 -154822.0163 301.9657 -189640.6993 -154724.9662 300.7280 -128.7638 -90.4135 564311.5619 -4.8274 -4.8383 PRESSURE: 5735000 180.558 148.17 -12.2466 148.17 -37.3347 3.77634 -12.2474 3.77704 72.8306 GPRESSURE: 5735000 181.835 119.751 7.36701 158.543 20.2686 7.07199 -72.6195 6.08327 125.242 PRESSAVG: 5735000 -10.8464 10.7093 -15.7592 10.7093 1.62978 -3.03152 -15.7592 -3.03153 27.1031 GPRESSAVG: 5735000 -11.0482 11.1101 -15.8514 9.66937 1.65166 -2.64599 -15.2266 -3.8037 27.3431 TIMING: 5735000 CPU: 15019.2, 0.00255255/step Wall: 15019.2, 0.00255255/step, 3.02407 hours remaining, 209.042969 MB of memory in use. ENERGY: 5735000 587.9444 1737.1093 1707.7618 96.7995 -212227.4117 18438.2873 0.0000 0.0000 34359.6780 -155299.8315 297.9849 -189659.5095 -155205.3799 299.9438 72.0178 109.1150 562979.8836 5.9621 5.9822 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5735000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5735000 WRITING COORDINATES TO RESTART FILE AT STEP 5735000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5735000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5736000 -132.708 5.17575 57.3799 5.17486 -75.4862 -49.5143 57.3793 -49.5134 147.293 GPRESSURE: 5736000 -116.418 76.7216 97.0037 30.7481 -36.4766 17.4166 50.7936 -68.3135 195.738 PRESSAVG: 5736000 -30.0783 31.2877 -12.4372 31.2878 48.511 -0.89329 -12.4372 -0.893282 -34.4464 GPRESSAVG: 5736000 -29.8522 31.2397 -12.78 31.2827 48.3571 -1.15066 -12.1019 -0.889815 -34.4122 TIMING: 5736000 CPU: 15021.8, 0.0025707/step Wall: 15021.8, 0.0025707/step, 3.04485 hours remaining, 209.167969 MB of memory in use. ENERGY: 5736000 587.0375 1685.2706 1709.8054 97.4176 -212724.6424 18495.7710 0.0000 0.0000 34335.7541 -155813.5861 297.7775 -190149.3403 -155711.3565 298.0687 -20.3003 14.2813 562521.7320 -5.3379 -5.3024 LDB: ============= START OF LOAD BALANCING ============== 15025.7 LDB: ============== END OF LOAD BALANCING =============== 15025.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15025.7 LDB: ============= START OF LOAD BALANCING ============== 15026 LDB: Largest compute 5826 load 0.017948 is 15.0% of average load 0.119472 LDB: Average compute 0.001357 is 1.1% of average load 0.119472 LDB: TIME 15026 LOAD: AVG 0.119472 MAX 0.160292 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 210.129 MB LDB: TIME 15026 LOAD: AVG 0.119472 MAX 0.160292 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.203 MB LDB: TIME 15026 LOAD: AVG 0.119472 MAX 0.160292 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.203 MB LDB: ============== END OF LOAD BALANCING =============== 15026 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15026 PRESSURE: 5737000 -294.812 51.5032 5.61233 51.5028 101.226 126.423 5.61374 126.421 -307.391 GPRESSURE: 5737000 -230.709 -10.0203 32.1419 126.312 82.9432 168.489 5.55172 72.1246 -258.164 PRESSAVG: 5737000 16.1731 14.8811 9.61389 14.8811 14.7595 -39.7963 9.61394 -39.7964 -22.5143 GPRESSAVG: 5737000 16.3882 14.6821 9.9337 15.0974 14.9404 -40.0227 9.52266 -39.8841 -22.7008 TIMING: 5737000 CPU: 15024.4, 0.00256797/step Wall: 15024.4, 0.00256797/step, 3.0409 hours remaining, 207.488281 MB of memory in use. ENERGY: 5737000 613.6062 1786.4717 1715.2783 98.0303 -212576.8367 18304.1150 0.0000 0.0000 34533.8404 -155525.4947 299.4954 -190059.3351 -155422.8992 298.4499 -166.9922 -135.3098 563307.5396 2.8061 2.8759 PRESSURE: 5738000 -23.9188 21.174 -81.1139 21.1728 -33.3857 -84.5267 -81.1135 -84.5249 -2.01224 GPRESSURE: 5738000 -13.061 89.0425 -58.78 64.1296 5.07065 -149.556 -129.981 -9.12599 35.2737 PRESSAVG: 5738000 -21.5299 -8.88325 -17.3918 -8.88324 14.2434 -6.26618 -17.3918 -6.26619 -11.7405 GPRESSAVG: 5738000 -21.4389 -8.59734 -17.6497 -9.10945 14.1511 -6.4784 -17.0835 -5.86278 -11.9717 TIMING: 5738000 CPU: 15026.9, 0.00256915/step Wall: 15026.9, 0.00256915/step, 3.04159 hours remaining, 207.488281 MB of memory in use. ENERGY: 5738000 605.8953 1741.4020 1712.2476 92.6887 -212058.9606 18123.6985 0.0000 0.0000 34248.3978 -155534.6307 297.0199 -189783.0284 -155444.9894 298.6411 -19.7722 9.0944 562436.9301 -6.3423 -6.4198 PRESSURE: 5739000 -43.8372 -31.6811 105.701 -31.6817 -83.9461 -24.0011 105.7 -24.0001 -267.635 GPRESSURE: 5739000 -34.1519 -17.5438 143.301 -49.1277 -22.9266 -115.465 67.2822 -19.2998 -235.929 PRESSAVG: 5739000 -14.4825 -29.3577 5.07375 -29.3577 35.1145 -39.3448 5.07371 -39.3448 -40.2346 GPRESSAVG: 5739000 -14.4598 -29.7976 5.57443 -29.0237 34.8263 -39.3756 4.77113 -39.8101 -40.1149 TIMING: 5739000 CPU: 15029.5, 0.00256716/step Wall: 15029.5, 0.00256715/step, 3.03851 hours remaining, 207.488281 MB of memory in use. ENERGY: 5739000 592.8207 1823.0493 1698.7819 110.9784 -212237.4856 18142.9075 0.0000 0.0000 34342.2562 -155526.6917 297.8339 -189868.9480 -155433.7926 298.7146 -131.8062 -97.6692 563219.9253 -6.5342 -6.5828 PRESSURE: 5740000 7.41872 1.64747 80.906 1.64841 -16.1696 -82.5607 80.9065 -82.5617 115.849 GPRESSURE: 5740000 9.8901 39.7296 112.896 3.54421 52.2029 -57.8436 78.4294 -72.0113 137.214 PRESSAVG: 5740000 -8.91084 -1.99301 12.322 -1.99306 7.88567 -39.1243 12.3219 -39.1243 -6.60035 GPRESSAVG: 5740000 -8.98898 -1.7985 11.8741 -1.65449 8.06784 -38.8676 12.9444 -38.8728 -6.77017 TIMING: 5740000 CPU: 15032.1, 0.00256222/step Wall: 15032.1, 0.00256222/step, 3.03196 hours remaining, 207.488281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5740000 606.8609 1773.0842 1703.5850 95.4807 -212673.2937 18455.5311 0.0000 0.0000 34601.1741 -155437.5777 300.0793 -190038.7518 -155346.6288 298.5256 35.6995 66.4358 561881.9345 -2.5418 -2.5638 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5740000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5740000 WRITING COORDINATES TO RESTART FILE AT STEP 5740000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5740000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 15036.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 15036.1 LDB: =============== DONE WITH MIGRATION ================ 15036.1 LDB: ============= START OF LOAD BALANCING ============== 15036.4 LDB: Largest compute 5826 load 0.018565 is 15.5% of average load 0.119540 LDB: Average compute 0.001349 is 1.1% of average load 0.119540 LDB: TIME 15036.4 LOAD: AVG 0.11954 MAX 0.161014 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.746 MB LDB: TIME 15036.4 LOAD: AVG 0.11954 MAX 0.161014 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.754 MB LDB: TIME 15036.4 LOAD: AVG 0.11954 MAX 0.161014 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.754 MB LDB: ============== END OF LOAD BALANCING =============== 15036.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15036.4 PRESSURE: 5741000 23.7605 119.413 52.5719 119.414 -162.372 -127.608 52.5719 -127.609 -57.0537 GPRESSURE: 5741000 58.178 110.286 144.028 73.0077 -122.733 -44.9431 -47.2457 -156.195 -46.949 PRESSAVG: 5741000 16.6674 10.3185 -8.66674 10.3185 5.21376 5.5499 -8.66676 5.54991 -22.3859 GPRESSAVG: 5741000 16.4164 10.2514 -8.68816 9.90687 5.31392 5.40544 -8.79113 5.38239 -22.2847 TIMING: 5741000 CPU: 15034.8, 0.00273101/step Wall: 15034.8, 0.00273101/step, 3.23093 hours remaining, 207.355469 MB of memory in use. ENERGY: 5741000 629.5058 1726.3145 1678.9923 95.2486 -211856.1518 17993.7247 0.0000 0.0000 34715.5434 -155016.8225 301.0712 -189732.3659 -154922.5761 299.7486 -65.2218 -37.1681 561586.7234 -0.1683 -0.1848 PRESSURE: 5742000 -203.195 -115.33 -65.4531 -115.331 112.723 85.2254 -65.4537 85.224 -107.911 GPRESSURE: 5742000 -119.994 -97.6185 -24.9153 -191.038 127.921 16.9682 -89.9478 146.791 -107.65 PRESSAVG: 5742000 -21.9091 19.7097 -10.2961 19.7097 -5.60427 8.69279 -10.2961 8.69275 18.8752 GPRESSAVG: 5742000 -22.0845 19.5809 -10.4073 20.0684 -5.77325 7.95686 -10.2274 8.74323 19.265 TIMING: 5742000 CPU: 15037.4, 0.00256812/step Wall: 15037.4, 0.00256812/step, 3.03751 hours remaining, 207.781250 MB of memory in use. ENERGY: 5742000 586.9702 1775.1351 1689.5686 101.1212 -211816.5204 18178.5695 0.0000 0.0000 34378.1511 -155107.0047 298.1452 -189485.1558 -155012.8427 299.8415 -66.1278 -33.2413 563435.6114 -2.8794 -2.8643 PRESSURE: 5743000 -34.7137 13.0521 -38.4049 13.0515 59.9324 -89.5718 -38.4051 -89.5727 14.894 GPRESSURE: 5743000 -13.0719 2.26328 -54.9816 -12.2774 57.8736 -51.4929 -95.0695 -86.4293 99.4479 PRESSAVG: 5743000 -14.4028 -7.0728 10.726 -7.07281 6.68618 35.9598 10.726 35.9598 7.95901 GPRESSAVG: 5743000 -14.1178 -6.85681 11.3796 -7.3577 6.97415 36.7434 10.4951 35.6531 7.39661 TIMING: 5743000 CPU: 15039.9, 0.00256076/step Wall: 15039.9, 0.00256076/step, 3.0281 hours remaining, 207.781250 MB of memory in use. ENERGY: 5743000 607.1058 1751.0492 1710.0880 98.2494 -212399.3482 18185.8149 0.0000 0.0000 34657.8732 -155389.1676 300.5710 -190047.0408 -155296.5620 299.6404 13.3709 48.0832 560020.7018 0.0808 0.0843 PRESSURE: 5744000 -14.7824 4.00951 40.7429 4.00928 313.363 14.4272 40.7416 14.4254 -267.733 GPRESSURE: 5744000 8.42892 37.9853 70.1791 29.1737 315.843 72.7249 -81.3381 50.6816 -200.032 PRESSAVG: 5744000 -17.9065 -21.2235 -5.15708 -21.2235 0.0586833 -7.4664 -5.15708 -7.46644 1.97218 GPRESSAVG: 5744000 -17.9213 -20.9857 -5.36038 -21.1265 -0.132784 -7.57847 -5.37397 -7.36792 2.16466 TIMING: 5744000 CPU: 15042.5, 0.00256067/step Wall: 15042.5, 0.00256067/step, 3.02728 hours remaining, 207.781250 MB of memory in use. ENERGY: 5744000 586.5824 1803.1223 1701.4278 101.8802 -211671.5843 18049.6057 0.0000 0.0000 34581.2103 -154847.7555 299.9062 -189428.9658 -154757.2185 299.7109 10.2824 41.4131 561033.2516 -5.2919 -5.2965 LDB: ============= START OF LOAD BALANCING ============== 15046.4 LDB: ============== END OF LOAD BALANCING =============== 15046.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15046.4 LDB: ============= START OF LOAD BALANCING ============== 15046.7 LDB: Largest compute 5826 load 0.017626 is 14.7% of average load 0.119581 LDB: Average compute 0.001350 is 1.1% of average load 0.119581 LDB: TIME 15046.7 LOAD: AVG 0.119581 MAX 0.16143 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.16 MB LDB: TIME 15046.7 LOAD: AVG 0.119581 MAX 0.16143 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.234 MB LDB: TIME 15046.7 LOAD: AVG 0.119581 MAX 0.16143 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.234 MB LDB: ============== END OF LOAD BALANCING =============== 15046.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15046.7 PRESSURE: 5745000 -163.594 71.6474 -98.1513 71.6464 -245.066 -75.5149 -98.1504 -75.5144 301.077 GPRESSURE: 5745000 -166.924 91.2795 -104.753 64.1371 -166.794 -82.6738 -105.312 -88.6693 319.089 PRESSAVG: 5745000 -6.52575 9.04693 8.17862 9.04694 5.38819 -4.78191 8.17857 -4.78189 -11.7253 GPRESSAVG: 5745000 -6.79375 9.01081 8.5145 8.96775 5.46282 -4.86883 8.51003 -4.66296 -11.6854 TIMING: 5745000 CPU: 15045.1, 0.00259004/step Wall: 15045.1, 0.00259004/step, 3.06128 hours remaining, 209.320312 MB of memory in use. ENERGY: 5745000 581.2470 1864.8865 1697.5854 114.1987 -211879.9771 18108.0887 0.0000 0.0000 34685.0951 -154828.8758 300.8071 -189513.9709 -154735.9884 300.7667 -35.8614 -4.8764 561939.7661 -4.2876 -4.3388 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5745000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5745000 WRITING COORDINATES TO RESTART FILE AT STEP 5745000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5745000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5746000 82.3563 -53.1382 -75.9197 -53.1379 -9.66932 34.7584 -75.9194 34.7586 -61.9877 GPRESSURE: 5746000 94.2741 -0.649961 -71.0005 -152.647 42.3052 54.2187 -8.02616 28.7193 -16.3437 PRESSAVG: 5746000 -10.1078 -16.3439 -11.5154 -16.3439 -8.20393 -4.6937 -11.5154 -4.69366 20.777 GPRESSAVG: 5746000 -10.492 -16.6437 -11.8778 -15.9109 -8.54943 -5.00298 -11.696 -4.539 21.0765 TIMING: 5746000 CPU: 15049.2, 0.0041226/step Wall: 15049.2, 0.0041226/step, 4.87154 hours remaining, 209.617188 MB of memory in use. ENERGY: 5746000 600.1423 1819.4243 1697.6422 101.1105 -211777.4405 18150.8606 0.0000 0.0000 34588.2366 -154820.0240 299.9671 -189408.2606 -154731.1965 300.6160 3.5664 40.0785 562432.8148 0.8217 0.6784 PRESSURE: 5747000 51.7708 87.407 -90.9065 87.4068 -105.685 74.9169 -90.9077 74.9171 -87.5701 GPRESSURE: 5747000 61.046 63.7212 -48.0693 107.254 -80.1339 96.2414 -69.0961 50.9473 -28.7169 PRESSAVG: 5747000 -6.2264 31.0558 30.8465 31.0558 -30.0702 5.785 30.8464 5.78496 20.8405 GPRESSAVG: 5747000 -6.15738 30.9963 30.8275 30.7591 -29.8119 5.4656 30.7254 5.68594 20.547 TIMING: 5747000 CPU: 15051.7, 0.00255957/step Wall: 15051.7, 0.00255957/step, 3.02385 hours remaining, 209.617188 MB of memory in use. ENERGY: 5747000 630.0012 1787.6409 1681.4623 104.3323 -212305.4610 18227.0824 0.0000 0.0000 34494.8051 -155380.1368 299.1568 -189874.9419 -155289.3547 299.5884 -47.1616 -15.9349 561592.3476 -5.1520 -5.1408 PRESSURE: 5748000 97.5338 11.9702 70.2184 11.9698 38.7587 111.041 70.2186 111.038 -36.916 GPRESSURE: 5748000 108.091 40.1738 118.06 -13.1817 101.121 130.429 -35.1126 11.3745 -18.4648 PRESSAVG: 5748000 15.5497 37.2862 6.86601 37.2862 -13.3219 -3.72403 6.86602 -3.72407 16.1615 GPRESSAVG: 5748000 15.3779 37.0772 6.9917 37.1789 -13.2099 -3.18475 6.52246 -4.34288 16.0566 TIMING: 5748000 CPU: 15054.3, 0.00256605/step Wall: 15054.3, 0.00256605/step, 3.03079 hours remaining, 209.617188 MB of memory in use. ENERGY: 5748000 605.4194 1801.3405 1706.8505 107.1511 -212436.9368 18354.5395 0.0000 0.0000 34386.1834 -155475.4523 298.2148 -189861.6357 -155385.6440 299.5005 33.1255 63.5825 562851.9978 6.1298 6.0748 LDB: ============= START OF LOAD BALANCING ============== 15058.2 LDB: ============== END OF LOAD BALANCING =============== 15058.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15058.2 LDB: ============= START OF LOAD BALANCING ============== 15058.5 LDB: Largest compute 5826 load 0.018642 is 15.6% of average load 0.119600 LDB: Average compute 0.001354 is 1.1% of average load 0.119600 LDB: TIME 15058.5 LOAD: AVG 0.1196 MAX 0.159319 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.098 MB LDB: TIME 15058.5 LOAD: AVG 0.1196 MAX 0.159319 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.152 MB LDB: TIME 15058.5 LOAD: AVG 0.1196 MAX 0.159319 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.152 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15058.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15058.5 PRESSURE: 5749000 95.0728 9.83864 -166.003 9.83858 -25.2626 16.4793 -166.004 16.4782 278.911 GPRESSURE: 5749000 131.517 -21.1495 -113.903 68.5809 31.0185 -66.6812 -196.179 64.507 268.593 PRESSAVG: 5749000 14.7347 -2.56503 3.88865 -2.565 4.90129 18.2158 3.88863 18.2158 -14.024 GPRESSAVG: 5749000 14.8233 -2.19189 3.84289 -2.86575 4.84551 17.9489 4.35109 18.638 -14.1211 TIMING: 5749000 CPU: 15056.9, 0.00257019/step Wall: 15056.9, 0.00257019/step, 3.03496 hours remaining, 207.929688 MB of memory in use. ENERGY: 5749000 588.8321 1768.1705 1689.0278 111.9776 -212984.7795 18322.8671 0.0000 0.0000 34489.1113 -156014.7931 299.1075 -190503.9044 -155925.5516 298.6541 116.2403 143.7096 559321.3744 1.8706 1.8492 PRESSURE: 5750000 -8.56628 -39.4869 106.445 -39.4872 -31.1542 -127.698 106.445 -127.699 -24.5703 GPRESSURE: 5750000 38.2734 -43.4975 47.7988 36.8129 2.08196 -107.819 82.7605 -155.174 -16.9302 PRESSAVG: 5750000 23.4539 -39.7969 20.9334 -39.7969 -13.8062 -12.184 20.9334 -12.184 10.0715 GPRESSAVG: 5750000 23.2219 -40.1462 20.9706 -39.7259 -13.6881 -12.0492 20.631 -12.4742 10.1902 TIMING: 5750000 CPU: 15059.5, 0.00256906/step Wall: 15059.5, 0.00256906/step, 3.03292 hours remaining, 208.089844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5750000 611.3153 1808.9721 1707.6881 97.9307 -212776.4726 18332.4160 0.0000 0.0000 34255.4665 -155962.6838 297.0812 -190218.1504 -155873.6404 297.9329 -21.4303 7.8084 562194.0838 6.5730 6.5747 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5750000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5750000 WRITING COORDINATES TO RESTART FILE AT STEP 5750000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5750000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5751000 -11.2831 -4.47985 27.042 -4.48033 -138.345 -16.0321 27.0435 -16.0313 22.3617 GPRESSURE: 5751000 24.6967 77.0915 49.4518 -44.3604 -105.99 22.3082 -48.107 -82.7116 51.2128 PRESSAVG: 5751000 10.8421 -24.3109 7.83461 -24.3109 -22.0056 -0.433784 7.83461 -0.433787 0.937464 GPRESSAVG: 5751000 11.0736 -24.365 7.74946 -24.3238 -21.975 -0.393205 8.08559 -0.576142 0.8843 TIMING: 5751000 CPU: 15062, 0.00258442/step Wall: 15062, 0.00258442/step, 3.05033 hours remaining, 208.089844 MB of memory in use. ENERGY: 5751000 592.8662 1796.6319 1684.8046 96.4014 -212493.2919 18253.5348 0.0000 0.0000 34186.3677 -155882.6853 296.4819 -190069.0530 -155788.5675 297.5398 -42.4223 -10.0268 563098.1914 -3.4087 -3.3390 PRESSURE: 5752000 -179.158 233.499 -23.1556 233.499 -43.9185 16.4565 -23.1565 16.4548 -310.047 GPRESSURE: 5752000 -145.044 230.951 -85.4579 250.271 -13.6954 109.431 -22.9746 -58.5816 -279.321 PRESSAVG: 5752000 2.0382 4.79173 22.924 4.79168 16.4988 19.5231 22.924 19.5231 -12.385 GPRESSAVG: 5752000 2.20641 4.5933 22.7624 5.6657 16.2791 19.4931 22.8984 19.6027 -12.2691 TIMING: 5752000 CPU: 15064.6, 0.00257132/step Wall: 15064.6, 0.00257132/step, 3.03416 hours remaining, 208.089844 MB of memory in use. ENERGY: 5752000 616.5767 1815.0329 1676.5128 102.9752 -212156.5700 18015.6883 0.0000 0.0000 34404.0170 -155525.7670 298.3695 -189929.7841 -155432.3863 297.9966 -177.7081 -146.0204 562445.7723 2.0507 2.0721 LDB: ============= START OF LOAD BALANCING ============== 15068.5 LDB: ============== END OF LOAD BALANCING =============== 15068.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15068.5 LDB: ============= START OF LOAD BALANCING ============== 15068.8 LDB: Largest compute 5827 load 0.019058 is 15.9% of average load 0.119606 LDB: Average compute 0.001355 is 1.1% of average load 0.119606 LDB: TIME 15068.8 LOAD: AVG 0.119606 MAX 0.160601 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.953 MB LDB: TIME 15068.8 LOAD: AVG 0.119606 MAX 0.160601 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.035 MB LDB: TIME 15068.8 LOAD: AVG 0.119606 MAX 0.160601 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.035 MB LDB: ============== END OF LOAD BALANCING =============== 15068.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15068.8 PRESSURE: 5753000 -397.67 74.6671 -107.775 74.6668 -79.4946 -47.1552 -107.775 -47.1559 -33.2598 GPRESSURE: 5753000 -323.928 79.6948 -62.7036 72.3851 -91.2914 15.2671 -79.1037 -54.9148 14.2423 PRESSAVG: 5753000 37.9369 25.4662 52.3029 25.4662 -17.1748 3.40209 52.303 3.40206 -2.91172 GPRESSAVG: 5753000 37.9619 26.1386 52.5241 24.6502 -17.3037 2.97801 52.6349 3.72392 -2.97322 TIMING: 5753000 CPU: 15067.2, 0.00258645/step Wall: 15067.2, 0.00258645/step, 3.05129 hours remaining, 208.089844 MB of memory in use. ENERGY: 5753000 610.0593 1787.1586 1711.8174 109.1785 -212213.8237 18069.7428 0.0000 0.0000 34660.0775 -155265.7897 300.5902 -189925.8672 -155169.6999 298.8348 -170.1416 -133.6592 562244.1909 5.9501 5.8950 PRESSURE: 5754000 92.3792 -108.135 -16.3602 -108.133 -124.134 66.3876 -16.3592 66.3901 -100.015 GPRESSURE: 5754000 89.1326 -96.3755 9.30052 -20.2495 -75.2906 39.9797 3.03216 86.79 -39.9809 PRESSAVG: 5754000 24.1379 -6.71397 14.4373 -6.71399 -26.8978 -4.43283 14.4373 -4.43285 19.2732 GPRESSAVG: 5754000 23.9135 -6.56267 14.1657 -6.51415 -26.4657 -3.95157 14.6253 -4.24057 19.2359 TIMING: 5754000 CPU: 15069.8, 0.00257786/step Wall: 15069.8, 0.00257786/step, 3.04044 hours remaining, 208.089844 MB of memory in use. ENERGY: 5754000 606.6957 1768.9619 1708.7033 96.4053 -212242.9308 18260.2787 0.0000 0.0000 34327.6804 -155474.2055 297.7074 -189801.8860 -155381.4624 299.2975 -43.9233 -8.7130 562574.8953 5.5044 5.5612 PRESSURE: 5755000 193.619 21.0759 -41.5874 21.0749 213.956 38.2067 -41.5878 38.2064 -28.1635 GPRESSURE: 5755000 278.542 4.63065 -94.2625 93.6237 240.471 57.1787 -47.8632 71.2395 -38.4868 PRESSAVG: 5755000 -16.8593 -2.35878 -6.53429 -2.35881 -44.541 7.22322 -6.53429 7.22322 36.4678 GPRESSAVG: 5755000 -16.6287 -2.32287 -6.32504 -2.80156 -44.7577 7.22337 -7.08424 6.90998 36.6091 TIMING: 5755000 CPU: 15072.3, 0.0025681/step Wall: 15072.3, 0.0025681/step, 3.02822 hours remaining, 208.089844 MB of memory in use. ENERGY: 5755000 599.5813 1807.9822 1693.1939 99.6381 -212489.5733 18471.6486 0.0000 0.0000 34601.2490 -155216.2801 300.0800 -189817.5291 -155113.2231 299.5995 126.4705 160.1754 561467.9528 -8.3108 -8.2591 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5755000 WRITING VELOCITIES TO RESTART FILE AT STEP 5755000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5755000 WRITING COORDINATES TO RESTART FILE AT STEP 5755000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5756000 -100.641 -91.6526 71.1782 -91.6521 58.2715 5.61342 71.1784 5.6131 -308.899 GPRESSURE: 5756000 -48.6711 -148.237 17.9185 -53.6169 60.8736 -10.2731 135.605 -4.37415 -267.427 PRESSAVG: 5756000 2.2561 13.6638 13.0914 13.6638 2.23134 -11.5304 13.0913 -11.5304 3.30909 GPRESSAVG: 5756000 2.05963 13.6444 13.1785 13.3439 2.09382 -11.3026 13.3515 -11.6316 3.42423 TIMING: 5756000 CPU: 15075.4, 0.00305604/step Wall: 15075.4, 0.00305604/step, 3.60273 hours remaining, 208.109375 MB of memory in use. ENERGY: 5756000 587.7455 1780.1919 1726.2595 96.4836 -212358.1763 18186.8363 0.0000 0.0000 34590.6696 -155389.9899 299.9882 -189980.6595 -155292.5282 299.7595 -117.0894 -85.0750 563213.9031 2.5988 2.5259 LDB: ============= START OF LOAD BALANCING ============== 15079.3 LDB: ============== END OF LOAD BALANCING =============== 15079.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15079.3 LDB: ============= START OF LOAD BALANCING ============== 15079.6 LDB: Largest compute 5827 load 0.019288 is 16.1% of average load 0.119564 LDB: Average compute 0.001354 is 1.1% of average load 0.119564 LDB: TIME 15079.6 LOAD: AVG 0.119564 MAX 0.162028 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.797 MB LDB: TIME 15079.6 LOAD: AVG 0.119564 MAX 0.162028 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210 MB LDB: TIME 15079.6 LOAD: AVG 0.119564 MAX 0.162028 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15079.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15079.6 PRESSURE: 5757000 -126.402 79.3322 -99.9711 79.3315 41.0984 -107.452 -99.9718 -107.451 -111.668 GPRESSURE: 5757000 -98.8132 136.643 -59.1835 108.575 16.3604 -136.632 -174.877 -85.1281 -22.5227 PRESSAVG: 5757000 -40.5192 -28.1825 -11.0807 -28.1826 54.5856 -24.2214 -11.0807 -24.2213 -1.48199 GPRESSAVG: 5757000 -40.2501 -28.0494 -11.5347 -27.5327 54.9255 -24.5164 -11.1888 -24.5057 -1.99796 TIMING: 5757000 CPU: 15078, 0.00258069/step Wall: 15078, 0.00258069/step, 3.04163 hours remaining, 207.796875 MB of memory in use. ENERGY: 5757000 603.3853 1786.2733 1712.1283 105.2622 -212114.0519 17923.5241 0.0000 0.0000 34440.2318 -155543.2469 298.6836 -189983.4787 -155447.8614 299.0140 -65.6571 -34.9918 561207.2357 4.1948 4.2258 PRESSURE: 5758000 42.9238 -2.69657 104.045 -2.69637 -82.041 -96.2457 104.047 -96.2465 16.9296 GPRESSURE: 5758000 65.9841 34.8641 56.714 0.262336 -17.2091 -84.725 98.4981 -129.978 37.9408 PRESSAVG: 5758000 -21.1571 12.5196 -10.7892 12.5196 15.7479 -7.85839 -10.7892 -7.85839 -0.93098 GPRESSAVG: 5758000 -21.2732 12.6045 -10.5988 12.5912 15.6599 -7.71824 -10.9596 -7.54809 -0.664954 TIMING: 5758000 CPU: 15080.5, 0.00256331/step Wall: 15080.5, 0.00256331/step, 3.02043 hours remaining, 208.000000 MB of memory in use. ENERGY: 5758000 645.4098 1778.1714 1696.9112 107.3526 -212465.3031 18406.9355 0.0000 0.0000 34306.0389 -155524.4837 297.5198 -189830.5225 -155434.7156 298.5027 -7.3959 28.9052 561729.1664 -2.1134 -2.0927 PRESSURE: 5759000 165.368 -30.7166 -14.1866 -30.7165 46.6599 -90.4762 -14.1875 -90.4765 232.471 GPRESSURE: 5759000 215.21 30.5608 -1.91801 -119.441 31.3689 -15.4113 -52.0571 -88.4709 297.283 PRESSAVG: 5759000 3.95403 -14.1932 13.3239 -14.1932 5.62688 -14.5827 13.3239 -14.5826 -19.2204 GPRESSAVG: 5759000 3.74334 -14.3585 13.4036 -14.4073 5.89307 -14.929 13.7227 -14.2445 -19.1217 TIMING: 5759000 CPU: 15083.1, 0.00255906/step Wall: 15083.1, 0.00255906/step, 3.01472 hours remaining, 208.000000 MB of memory in use. ENERGY: 5759000 599.0123 1801.3772 1709.1214 107.5999 -212790.1975 18523.4375 0.0000 0.0000 34735.5506 -155314.0986 301.2447 -190049.6492 -155224.9125 299.1849 148.1663 181.2873 561364.0491 -3.2132 -3.1618 PRESSURE: 5760000 -20.7623 -40.0759 116.839 -40.0774 201.949 66.5659 116.838 66.5644 48.8516 GPRESSURE: 5760000 25.0379 -76.94 163.56 24.1037 221.61 79.7761 73.5936 2.08828 89.1608 PRESSAVG: 5760000 15.6256 -3.04197 3.64254 -3.04198 -13.0945 3.78029 3.64256 3.78028 -6.07908 GPRESSAVG: 5760000 15.6372 -3.08564 3.28849 -2.93689 -13.0945 4.17056 3.30333 3.24137 -6.14239 TIMING: 5760000 CPU: 15085.7, 0.00257016/step Wall: 15085.7, 0.00257016/step, 3.02707 hours remaining, 208.000000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5760000 578.6232 1851.9015 1714.0717 109.4170 -212691.2107 18473.3501 0.0000 0.0000 34280.4265 -155683.4206 297.2976 -189963.8472 -155592.0270 299.1847 76.6794 111.9363 559749.0918 -1.1826 -1.1999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5760000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5760000 WRITING COORDINATES TO RESTART FILE AT STEP 5760000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5760000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 15089.6 LDB: ============== END OF LOAD BALANCING =============== 15089.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15089.6 LDB: ============= START OF LOAD BALANCING ============== 15089.9 LDB: Largest compute 5827 load 0.018990 is 15.9% of average load 0.119594 LDB: Average compute 0.001350 is 1.1% of average load 0.119594 LDB: TIME 15089.9 LOAD: AVG 0.119594 MAX 0.162694 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.871 MB LDB: TIME 15089.9 LOAD: AVG 0.119594 MAX 0.162694 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.074 MB LDB: TIME 15089.9 LOAD: AVG 0.119594 MAX 0.162694 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.074 MB LDB: ============== END OF LOAD BALANCING =============== 15089.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15089.9 PRESSURE: 5761000 -205.68 47.1031 35.2681 47.1032 40.2342 -5.59628 35.2679 -5.59664 -68.6298 GPRESSURE: 5761000 -144.954 88.1391 78.5241 24.4118 78.9345 118.376 -56.1244 -72.6971 -67.0598 PRESSAVG: 5761000 7.7478 -8.38745 9.97208 -8.3875 3.49703 23.308 9.97206 23.3081 -1.85339 GPRESSAVG: 5761000 8.15162 -8.4788 10.454 -8.54549 3.56334 23.1417 9.86909 23.3981 -2.14163 TIMING: 5761000 CPU: 15088.3, 0.00261982/step Wall: 15088.3, 0.00261982/step, 3.08484 hours remaining, 209.609375 MB of memory in use. ENERGY: 5761000 619.5582 1831.8626 1700.3402 108.0268 -212486.4826 18344.1369 0.0000 0.0000 34495.6076 -155386.9503 299.1638 -189882.5578 -155292.4124 299.2218 -78.0253 -44.3596 562051.4772 3.1305 3.1911 PRESSURE: 5762000 -312.667 122.347 -93.631 122.346 47.7446 27.3472 -93.6304 27.3478 -285.213 GPRESSURE: 5762000 -322.8 165.169 -103.356 118.194 42.2041 81.9102 -142.239 -36.9869 -174.277 PRESSAVG: 5762000 -19.9693 1.08916 8.31448 1.08917 35.3602 1.20425 8.31445 1.20434 -2.47627 GPRESSAVG: 5762000 -19.951 1.15365 8.20524 1.22646 35.4085 1.30603 8.61214 1.13234 -2.29521 TIMING: 5762000 CPU: 15090.9, 0.00256132/step Wall: 15090.9, 0.00256132/step, 3.01525 hours remaining, 209.609375 MB of memory in use. ENERGY: 5762000 621.7741 1822.5441 1727.7972 120.2818 -212398.8399 18024.0379 0.0000 0.0000 34406.2880 -155676.1168 298.3892 -190082.4048 -155586.9751 299.2619 -183.3786 -151.6242 560010.6043 4.3049 4.3874 PRESSURE: 5763000 -53.5404 -215.178 105.846 -215.178 -41.3897 32.8088 105.847 32.8086 192.295 GPRESSURE: 5763000 -42.8057 -193.234 100.586 -202.514 27.3738 -30.9343 115.454 -33.8889 222.941 PRESSAVG: 5763000 -37.4878 -2.06662 22.7576 -2.06657 16.686 -2.85571 22.7575 -2.85573 17.7662 GPRESSAVG: 5763000 -37.7077 -2.39433 22.7729 -1.73799 16.7081 -2.55692 22.8492 -2.81847 17.9576 TIMING: 5763000 CPU: 15093.4, 0.00256588/step Wall: 15093.4, 0.00256588/step, 3.0199 hours remaining, 209.609375 MB of memory in use. ENERGY: 5763000 596.6938 1828.9686 1691.6057 106.0866 -212723.3714 18422.4766 0.0000 0.0000 34460.7173 -155616.8229 298.8612 -190077.5401 -155515.5243 298.6193 32.4549 69.1698 561461.9781 -1.0119 -1.0140 PRESSURE: 5764000 254.003 -107.335 -123.958 -107.334 33.1726 -149.452 -123.958 -149.453 -45.5076 GPRESSURE: 5764000 331.531 -27.3851 -138.454 -119.242 43.4731 -117.362 -90.407 -183.273 -18.7592 PRESSAVG: 5764000 -20.0494 -23.9981 22.8292 -23.998 20.6977 8.0588 22.8292 8.05881 -3.74806 GPRESSAVG: 5764000 -19.9852 -24.086 22.6257 -24.1277 20.7715 7.94865 22.9092 7.88581 -3.90557 TIMING: 5764000 CPU: 15096, 0.00256736/step Wall: 15096, 0.00256736/step, 3.02093 hours remaining, 209.609375 MB of memory in use. ENERGY: 5764000 584.3352 1833.1275 1713.1370 107.3949 -213046.5437 18684.6669 0.0000 0.0000 34464.2167 -155659.6655 298.8916 -190123.8822 -155565.2919 298.8824 80.5559 118.7483 561390.7535 -1.0332 -1.0397 LDB: ============= START OF LOAD BALANCING ============== 15099.9 LDB: ============== END OF LOAD BALANCING =============== 15099.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15099.9 LDB: ============= START OF LOAD BALANCING ============== 15100.2 LDB: Largest compute 5827 load 0.019650 is 16.4% of average load 0.119544 LDB: Average compute 0.001344 is 1.1% of average load 0.119544 LDB: TIME 15100.2 LOAD: AVG 0.119544 MAX 0.161433 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.898 MB LDB: TIME 15100.2 LOAD: AVG 0.119544 MAX 0.161433 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.898 MB LDB: TIME 15100.2 LOAD: AVG 0.119544 MAX 0.161433 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.898 MB LDB: ============== END OF LOAD BALANCING =============== 15100.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15100.2 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5765000 WRITING COORDINATES TO RESTART FILE AT STEP 5765000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5765000 165.184 43.4412 -78.4192 43.441 43.1628 -178.114 -78.4197 -178.113 -141.99 GPRESSURE: 5765000 193.214 134.855 -141.548 -21.4788 80.387 -144.828 -43.4363 -197.23 -111.782 PRESSAVG: 5765000 -37.2714 15.8358 -27.1358 15.8358 14.6708 -11.7928 -27.1358 -11.7928 33.3017 GPRESSAVG: 5765000 -37.3562 16.0246 -26.2103 15.7954 14.5833 -11.799 -27.6732 -11.6067 33.5993 TIMING: 5765000 CPU: 15098.6, 0.0026019/step Wall: 15098.6, 0.0026019/step, 3.06085 hours remaining, 206.937500 MB of memory in use. ENERGY: 5765000 590.1408 1791.8820 1731.3428 103.1767 -212542.1434 18365.1029 0.0000 0.0000 34579.0324 -155381.4658 299.8873 -189960.4982 -155292.7796 299.1284 22.1190 53.9396 560695.6014 3.5670 3.6088 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5765000 WRITING VELOCITIES TO RESTART FILE AT STEP 5765000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5766000 292.47 92.1311 241.321 92.13 13.5108 15.0151 241.322 15.0155 106.077 GPRESSURE: 5766000 311.792 51.3261 254.298 92.5933 78.7818 14.5849 249.742 59.3351 129.359 PRESSAVG: 5766000 3.46129 34.3072 17.756 34.3072 -24.8581 9.55518 17.756 9.5552 -4.13641 GPRESSAVG: 5766000 3.42539 34.4546 17.3447 34.3071 -24.7571 9.04049 17.6414 10.0699 -4.29482 TIMING: 5766000 CPU: 15101.2, 0.00258256/step Wall: 15101.2, 0.00258256/step, 3.03737 hours remaining, 206.937500 MB of memory in use. ENERGY: 5766000 592.6571 1750.2097 1712.6340 99.6360 -212508.8530 18578.0634 0.0000 0.0000 34375.2374 -155400.4153 298.1199 -189775.6528 -155307.3460 299.3164 137.3527 173.3110 562450.5015 -8.5111 -8.5422 PRESSURE: 5767000 -41.9792 -13.6504 -162.102 -13.6499 -68.4994 0.503678 -162.102 0.504399 -5.06368 GPRESSURE: 5767000 18.4061 -1.44308 -84.7224 -92.6861 -80.5261 -34.4841 -201.997 3.93642 48.0413 PRESSAVG: 5767000 -37.5358 -29.0823 -9.20876 -29.0823 -7.86348 -23.4744 -9.20871 -23.4744 36.2202 GPRESSAVG: 5767000 -37.5081 -29.243 -9.22899 -29.2549 -7.70587 -23.1985 -9.18341 -23.6447 36.1687 TIMING: 5767000 CPU: 15103.7, 0.00257506/step Wall: 15103.7, 0.00257506/step, 3.02784 hours remaining, 206.937500 MB of memory in use. ENERGY: 5767000 639.7101 1792.9394 1711.7115 92.4173 -212674.2653 18449.9810 0.0000 0.0000 34380.1501 -155607.3559 298.1625 -189987.5060 -155514.3672 298.4274 -38.5141 -4.6929 562872.8835 -3.0597 -3.0151 PRESSURE: 5768000 59.4345 -48.8842 11.6403 -48.8848 107.843 -63.3179 11.6409 -63.3166 -146.64 GPRESSURE: 5768000 82.9731 23.9948 92.61 -104.75 147.897 15.6443 33.6534 -44.5346 -127.055 PRESSAVG: 5768000 -14.0306 24.389 -19.5844 24.3891 -10.3282 25.5174 -19.5844 25.5174 19.1842 GPRESSAVG: 5768000 -14.1233 24.3988 -19.6298 24.4947 -10.1956 25.5578 -19.4944 25.314 18.9946 TIMING: 5768000 CPU: 15106.3, 0.00257762/step Wall: 15106.3, 0.00257762/step, 3.03013 hours remaining, 206.937500 MB of memory in use. ENERGY: 5768000 601.7178 1780.2426 1714.0528 95.4163 -212394.5819 18270.8348 0.0000 0.0000 34490.3672 -155441.9504 299.1184 -189932.3176 -155347.0781 298.5889 6.8792 34.6050 561006.2566 -1.7249 -1.7748 LDB: ============= START OF LOAD BALANCING ============== 15110.2 LDB: ============== END OF LOAD BALANCING =============== 15110.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15110.2 LDB: ============= START OF LOAD BALANCING ============== 15110.5 LDB: Largest compute 5795 load 0.020178 is 16.9% of average load 0.119646 LDB: Average compute 0.001342 is 1.1% of average load 0.119646 LDB: TIME 15110.5 LOAD: AVG 0.119646 MAX 0.164294 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.926 MB LDB: TIME 15110.5 LOAD: AVG 0.119646 MAX 0.164294 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.98 MB LDB: TIME 15110.5 LOAD: AVG 0.119646 MAX 0.164294 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.98 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15110.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 15110.5 Info: useSync: 0 useProxySync: 0 PRESSURE: 5769000 250.701 -103.001 8.27305 -103.001 -78.73 -32.2773 8.27347 -32.28 244.485 GPRESSURE: 5769000 275.079 -152.607 -47.087 -107.012 -34.7645 -18.9713 -40.1931 6.8493 284.719 PRESSAVG: 5769000 -14.0287 16.284 -0.515701 16.284 -8.90542 9.6569 -0.515729 9.65697 17.206 GPRESSAVG: 5769000 -13.8406 16.3686 -0.305492 16.9353 -9.40052 9.31559 -0.623182 9.80276 17.6941 TIMING: 5769000 CPU: 15108.9, 0.00259036/step Wall: 15108.9, 0.00259036/step, 3.04439 hours remaining, 209.160156 MB of memory in use. ENERGY: 5769000 599.2357 1793.4083 1685.0443 93.4032 -212966.4748 18551.0010 0.0000 0.0000 34431.2903 -155813.0921 298.6060 -190244.3823 -155721.5701 298.4836 138.8184 175.0110 560852.5111 -1.9094 -1.8490 PRESSURE: 5770000 -285.275 -93.8666 -111.727 -93.8677 183.583 5.3179 -111.726 5.31798 84.064 GPRESSURE: 5770000 -241.103 -78.6166 -59.6062 -100.163 222.754 -53.8862 -143.018 9.88188 102.685 PRESSAVG: 5770000 -1.26156 -0.110013 -6.74656 -0.109962 -4.00755 -16.25 -6.74658 -16.2499 0.865346 GPRESSAVG: 5770000 -1.18448 0.152773 -7.06454 -0.668014 -3.78978 -16.0674 -6.573 -15.9279 0.461515 TIMING: 5770000 CPU: 15111.5, 0.00257513/step Wall: 15111.5, 0.00257513/step, 3.02578 hours remaining, 209.195312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5770000 608.9608 1824.3608 1679.1949 107.9061 -212326.4432 18292.9543 0.0000 0.0000 34369.7706 -155443.2957 298.0725 -189813.0664 -155351.6417 298.7117 -5.8760 28.1120 560331.2266 -1.4679 -1.5042 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5770000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5770000 WRITING COORDINATES TO RESTART FILE AT STEP 5770000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5770000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5771000 80.1676 43.9536 184.487 43.9538 -124.424 -127.525 184.488 -127.526 -128.245 GPRESSURE: 5771000 116.481 45.0261 147.239 16.0048 -92.8244 -175.952 260.838 -71.5258 -104.243 PRESSAVG: 5771000 28.4887 -2.85866 5.91108 -2.85863 -28.5071 20.2476 5.91109 20.2476 8.88908 GPRESSAVG: 5771000 28.5963 -3.47193 5.8494 -2.50515 -28.6433 20.1906 5.77966 19.9443 9.11409 TIMING: 5771000 CPU: 15114.1, 0.00262617/step Wall: 15114.1, 0.00262617/step, 3.08502 hours remaining, 209.390625 MB of memory in use. ENERGY: 5771000 606.6746 1723.8401 1713.7320 112.6290 -212442.4331 18183.7846 0.0000 0.0000 34578.6079 -155523.1650 299.8836 -190101.7729 -155432.6549 298.6853 -57.5005 -26.8623 562056.5760 2.9569 3.0224 PRESSURE: 5772000 110.245 -56.6641 152.748 -56.6643 146.201 -39.1563 152.748 -39.1548 -44.9698 GPRESSURE: 5772000 143.942 -81.3019 118.279 -30.0945 175.554 -107.843 175.394 36.9449 -13.3069 PRESSAVG: 5772000 38.3699 -1.43904 -20.6617 -1.43908 -29.7251 -0.78018 -20.6616 -0.780183 11.0109 GPRESSAVG: 5772000 38.2687 -1.11947 -20.1601 -1.43793 -29.6265 -0.58192 -20.8008 -0.495233 10.898 TIMING: 5772000 CPU: 15116.7, 0.00257133/step Wall: 15116.7, 0.00257133/step, 3.01988 hours remaining, 209.390625 MB of memory in use. ENERGY: 5772000 583.3145 1770.7391 1714.6551 91.8441 -212575.3316 18387.9668 0.0000 0.0000 34355.3827 -155671.4293 297.9477 -190026.8120 -155577.0534 298.6443 70.4920 102.0628 560834.8502 6.5519 6.5134 LDB: ============= START OF LOAD BALANCING ============== 15120.6 LDB: ============== END OF LOAD BALANCING =============== 15120.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15120.6 LDB: ============= START OF LOAD BALANCING ============== 15120.9 LDB: Largest compute 5795 load 0.020004 is 16.7% of average load 0.119494 LDB: Average compute 0.001348 is 1.1% of average load 0.119494 LDB: TIME 15120.9 LOAD: AVG 0.119494 MAX 0.160747 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.559 MB LDB: TIME 15120.9 LOAD: AVG 0.119494 MAX 0.160747 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.562 MB LDB: TIME 15120.9 LOAD: AVG 0.119494 MAX 0.160747 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.562 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15120.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15120.9 PRESSURE: 5773000 -35.1618 -60.5666 76.1127 -60.5675 -154.817 -208.227 76.1137 -208.227 271.124 GPRESSURE: 5773000 -4.27279 -84.4609 139.391 -54.9153 -110.316 -145.833 94.4347 -249.45 282.105 PRESSAVG: 5773000 39.7213 -20.1705 16.8935 -20.1706 -19.8821 1.67915 16.8935 1.67917 -3.76808 GPRESSAVG: 5773000 39.5814 -20.2898 16.1981 -20.4966 -19.9878 1.48066 17.3608 1.66594 -3.37969 TIMING: 5773000 CPU: 15119.3, 0.00258801/step Wall: 15119.3, 0.00258801/step, 3.03876 hours remaining, 207.046875 MB of memory in use. ENERGY: 5773000 567.7225 1770.6781 1699.3045 110.1139 -212543.1785 18254.6756 0.0000 0.0000 34421.6510 -155719.0329 298.5224 -190140.6839 -155629.6521 298.0410 27.0481 55.8386 560685.1454 5.3571 5.4046 PRESSURE: 5774000 -317.381 -153.579 -64.5631 -153.579 40.9191 -83.6556 -64.5625 -83.6543 -96.6576 GPRESSURE: 5774000 -291.9 -173.675 -25.2888 -98.2013 58.1967 -133.088 -23.4868 -141.872 -33.3526 PRESSAVG: 5774000 4.88275 -8.14342 -30.9482 -8.1434 -16.8913 -44.2177 -30.9482 -44.2178 5.02281 GPRESSAVG: 5774000 5.05645 -7.9514 -30.3664 -8.20454 -16.5694 -44.049 -31.1124 -44.3716 4.74026 TIMING: 5774000 CPU: 15121.8, 0.00256676/step Wall: 15121.8, 0.00256676/step, 3.01309 hours remaining, 207.046875 MB of memory in use. ENERGY: 5774000 624.5654 1820.0491 1707.6420 99.3694 -212159.2338 18188.1983 0.0000 0.0000 34372.7839 -155346.6257 298.0986 -189719.4096 -155254.8906 298.8238 -124.3731 -89.0188 561493.7179 -2.3286 -2.2575 PRESSURE: 5775000 -84.0507 217.601 -6.73449 217.601 -103.717 -75.6473 -6.73487 -75.6478 4.61389 GPRESSURE: 5775000 -55.8086 218.007 -3.25202 241.591 -79.5789 -21.4693 -44.9738 -159.635 46.9763 PRESSAVG: 5775000 -16.0086 -11.8366 3.92863 -11.8366 26.3565 -22.3747 3.92861 -22.3747 -15.7765 GPRESSAVG: 5775000 -16.0334 -12.1514 3.82612 -11.9547 26.0369 -22.4661 3.74927 -22.3888 -15.5688 TIMING: 5775000 CPU: 15124.4, 0.00257248/step Wall: 15124.4, 0.00257248/step, 3.0191 hours remaining, 207.066406 MB of memory in use. ENERGY: 5775000 573.0023 1804.4401 1675.7253 98.8839 -212147.3230 18215.0922 0.0000 0.0000 34496.7095 -155283.4696 299.1734 -189780.1791 -155186.9269 299.6593 -61.0512 -29.4704 563494.9946 -1.8095 -1.8551 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5775000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5775000 WRITING COORDINATES TO RESTART FILE AT STEP 5775000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5775000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5776000 -10.4637 150.176 144.898 150.177 199.863 85.7082 144.899 85.7084 183.121 GPRESSURE: 5776000 28.096 68.5805 162.517 202.006 210.469 69.1663 122.529 21.5186 230.978 PRESSAVG: 5776000 5.15098 20.6229 14.1229 20.6229 16.1749 24.8473 14.1229 24.8473 -3.75172 GPRESSAVG: 5776000 5.13196 20.851 13.9662 20.3441 16.161 25.2686 14.1795 24.5904 -3.69314 TIMING: 5776000 CPU: 15127, 0.00261478/step Wall: 15127, 0.00261478/step, 3.06801 hours remaining, 207.066406 MB of memory in use. ENERGY: 5776000 611.3950 1840.6185 1691.9368 106.5856 -212463.0252 18571.7313 0.0000 0.0000 34573.3361 -155067.4220 299.8379 -189640.7581 -154978.0364 299.3849 124.1734 156.5140 561239.2259 5.8581 5.8666 LDB: ============= START OF LOAD BALANCING ============== 15131 LDB: ============== END OF LOAD BALANCING =============== 15131 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15131 LDB: ============= START OF LOAD BALANCING ============== 15131.2 LDB: Largest compute 5795 load 0.019390 is 16.2% of average load 0.119535 LDB: Average compute 0.001343 is 1.1% of average load 0.119535 LDB: TIME 15131.2 LOAD: AVG 0.119535 MAX 0.163617 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.07 MB LDB: TIME 15131.2 LOAD: AVG 0.119535 MAX 0.163617 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.07 MB LDB: TIME 15131.2 LOAD: AVG 0.119535 MAX 0.163617 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.07 MB LDB: ============== END OF LOAD BALANCING =============== 15131.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15131.2 PRESSURE: 5777000 -71.8676 58.2494 -51.4036 58.2497 223.601 -177.689 -51.4042 -177.689 33.0852 GPRESSURE: 5777000 -40.6935 -5.98804 -31.8525 37.7445 241 -172.78 -25.3517 -133.982 88.66 PRESSAVG: 5777000 19.2338 8.96453 6.5478 8.96458 -3.97044 -31.6692 6.54783 -31.6692 -19.07 GPRESSAVG: 5777000 19.2611 9.34619 6.14394 8.71228 -4.1416 -31.7139 6.67274 -31.4723 -19.2323 TIMING: 5777000 CPU: 15129.6, 0.0025767/step Wall: 15129.6, 0.0025767/step, 3.02261 hours remaining, 210.382812 MB of memory in use. ENERGY: 5777000 615.2073 1753.6829 1731.9191 106.7745 -212030.8784 18238.4910 0.0000 0.0000 34530.2103 -155054.5933 299.4639 -189584.8036 -154971.4071 300.0144 61.6063 96.3220 561585.4527 -1.2689 -1.3710 PRESSURE: 5778000 -17.5839 -20.9278 -146.835 -20.928 -98.9538 -67.3148 -146.835 -67.3142 -76.0257 GPRESSURE: 5778000 12.215 -75.3048 -152.112 -16.3273 -52.4722 -80.9828 -108.836 0.0123002 -56.3296 PRESSAVG: 5778000 -13.7157 19.8202 14.5235 19.8202 11.1721 -16.4355 14.5235 -16.4355 -17.6926 GPRESSAVG: 5778000 -13.365 19.3248 14.7013 20.3322 10.9481 -16.5737 14.571 -16.294 -17.7195 TIMING: 5778000 CPU: 15132.2, 0.00256746/step Wall: 15132.2, 0.00256746/step, 3.01106 hours remaining, 210.585938 MB of memory in use. ENERGY: 5778000 630.0004 1761.5855 1725.1749 109.7874 -212025.8674 18203.6198 0.0000 0.0000 34616.8077 -154978.8916 300.2149 -189595.6993 -154882.0294 300.0323 -64.1878 -32.1956 563387.0253 -6.7454 -6.7121 PRESSURE: 5779000 11.0237 -9.37512 157.247 -9.37446 -136.396 -32.0966 157.246 -32.0974 -67.1514 GPRESSURE: 5779000 78.9427 -94.7309 57.2533 -19.1353 -135.39 -95.1871 200.605 -1.87501 -33.7319 PRESSAVG: 5779000 -5.15995 1.87318 5.2976 1.87317 -20.199 -7.65945 5.29764 -7.65942 28.0815 GPRESSAVG: 5779000 -5.1187 1.68751 5.5744 1.66586 -20.2443 -7.24777 4.88676 -7.36097 28.2483 TIMING: 5779000 CPU: 15134.7, 0.00256492/step Wall: 15134.7, 0.00256492/step, 3.00737 hours remaining, 210.585938 MB of memory in use. ENERGY: 5779000 626.4912 1740.6514 1730.0069 101.1997 -212173.6205 18276.7603 0.0000 0.0000 34473.4786 -155225.0324 298.9719 -189698.5110 -155127.6206 300.1529 -64.1745 -30.0598 563265.5411 0.9075 0.9618 PRESSURE: 5780000 -34.5441 12.2594 53.4871 12.2597 23.7639 -84.062 53.4875 -84.0626 23.4741 GPRESSURE: 5780000 -6.91964 -8.16266 43.2904 139.98 59.997 -43.3742 83.6854 -79.0997 57.2848 PRESSAVG: 5780000 -13.8249 15.8899 14.8931 15.89 7.01473 -20.8742 14.893 -20.8742 24.6245 GPRESSAVG: 5780000 -14.046 15.7247 15.2285 16.3676 7.07043 -21.13 15.1705 -21.1027 24.5899 TIMING: 5780000 CPU: 15137.3, 0.00257304/step Wall: 15137.3, 0.00257304/step, 3.01617 hours remaining, 210.585938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5780000 641.9511 1730.7543 1743.9122 106.3492 -212333.9188 18216.3255 0.0000 0.0000 34476.1657 -155418.4609 298.9952 -189894.6265 -155327.0976 298.9231 4.2313 36.7874 561197.1099 5.9381 5.8715 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5780000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5780000 WRITING COORDINATES TO RESTART FILE AT STEP 5780000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5780000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 15141.3 LDB: ============== END OF LOAD BALANCING =============== 15141.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15141.3 LDB: ============= START OF LOAD BALANCING ============== 15141.5 LDB: Largest compute 5827 load 0.017547 is 14.7% of average load 0.119600 LDB: Average compute 0.001343 is 1.1% of average load 0.119600 LDB: TIME 15141.5 LOAD: AVG 0.1196 MAX 0.162224 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.844 MB LDB: TIME 15141.5 LOAD: AVG 0.1196 MAX 0.162224 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.953 MB LDB: TIME 15141.5 LOAD: AVG 0.1196 MAX 0.162224 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.953 MB LDB: ============== END OF LOAD BALANCING =============== 15141.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15141.5 PRESSURE: 5781000 296.53 -0.763063 64.5152 -0.76273 -47.3563 -47.3126 64.5165 -47.3136 30.72 GPRESSURE: 5781000 360.976 -16.968 64.535 44.6511 -6.79009 -129.331 61.355 -8.38969 23.0061 PRESSAVG: 5781000 13.9586 0.379476 27.6623 0.379476 33.6545 -0.132297 27.6623 -0.132279 -17.1775 GPRESSAVG: 5781000 13.8279 1.02825 27.8624 0.0510659 33.7248 0.244913 27.6751 -0.310837 -17.3381 TIMING: 5781000 CPU: 15139.9, 0.00261273/step Wall: 15139.9, 0.00261273/step, 3.06197 hours remaining, 208.328125 MB of memory in use. ENERGY: 5781000 637.1143 1756.8857 1693.5948 95.1943 -212417.5332 18361.2282 0.0000 0.0000 34562.0300 -155311.4858 299.7398 -189873.5158 -155222.3860 298.8511 93.2979 125.7308 561661.5065 10.1452 10.0715 PRESSURE: 5782000 -40.8185 70.3342 -146.585 70.3343 -15.9399 64.8986 -146.584 64.8975 -220.569 GPRESSURE: 5782000 -72.8083 28.8637 -68.8727 7.36427 79.0746 24.6692 -111.48 100.878 -183.632 PRESSAVG: 5782000 -22.0046 1.66789 -4.15528 1.66786 2.70102 2.02999 -4.15531 2.03 13.8361 GPRESSAVG: 5782000 -22.0808 1.14419 -4.50836 1.59004 2.74148 1.98255 -4.18315 2.17158 13.9659 TIMING: 5782000 CPU: 15142.5, 0.00256478/step Wall: 15142.5, 0.00256478/step, 3.00506 hours remaining, 208.531250 MB of memory in use. ENERGY: 5782000 623.5659 1796.8490 1709.5694 103.6596 -212065.6972 18174.6394 0.0000 0.0000 34541.4495 -155115.9643 299.5614 -189657.4138 -155023.6224 299.8779 -92.4424 -59.1218 562120.9756 -1.8225 -1.7912 PRESSURE: 5783000 53.501 84.6565 -176.409 84.6562 -67.934 -105.735 -176.409 -105.735 -59.1388 GPRESSURE: 5783000 84.1197 129.114 -163.173 94.527 -31.5829 -93.3977 -80.5227 -88.0264 -26.1369 PRESSAVG: 5783000 -12.7206 15.8777 -9.85649 15.8777 12.4572 -32.4287 -9.85649 -32.4287 3.68746 GPRESSAVG: 5783000 -12.6107 16.3181 -10.209 15.4084 12.3421 -32.5712 -9.60312 -32.1023 3.34923 TIMING: 5783000 CPU: 15145, 0.0025608/step Wall: 15145, 0.0025608/step, 2.99969 hours remaining, 208.531250 MB of memory in use. ENERGY: 5783000 629.6897 1798.9767 1707.4571 93.2625 -212420.6393 18370.5291 0.0000 0.0000 34527.6153 -155293.1089 299.4414 -189820.7242 -155202.3403 299.6724 -24.5239 8.8000 562120.8837 1.1413 1.0269 PRESSURE: 5784000 -138.282 -47.7251 -55.1781 -47.7254 -295.454 -9.17215 -55.1781 -9.17178 -251.076 GPRESSURE: 5784000 -127.949 -74.4565 14.1238 -58.6048 -238.068 82.3231 -7.59771 -1.31804 -220.183 PRESSAVG: 5784000 16.8007 18.9525 9.61257 18.9525 -20.6413 33.4556 9.61256 33.4556 21.4212 GPRESSAVG: 5784000 16.4592 18.6729 9.80895 19.5788 -20.6098 33.2164 9.27669 33.1298 21.8756 TIMING: 5784000 CPU: 15147.6, 0.0025676/step Wall: 15147.6, 0.0025676/step, 3.00694 hours remaining, 208.531250 MB of memory in use. ENERGY: 5784000 581.0866 1791.1934 1693.1172 103.9747 -212201.3750 17942.7315 0.0000 0.0000 34669.0791 -155420.1925 300.6682 -190089.2716 -155323.5234 299.3972 -228.2705 -195.3998 561605.4756 5.8602 5.9083 LDB: ============= START OF LOAD BALANCING ============== 15151.5 LDB: ============== END OF LOAD BALANCING =============== 15151.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15151.5 LDB: ============= START OF LOAD BALANCING ============== 15151.8 LDB: Largest compute 5795 load 0.018664 is 15.6% of average load 0.119608 LDB: Average compute 0.001334 is 1.1% of average load 0.119608 LDB: TIME 15151.8 LOAD: AVG 0.119608 MAX 0.162769 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.898 MB LDB: TIME 15151.8 LOAD: AVG 0.119608 MAX 0.162769 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.977 MB LDB: TIME 15151.8 LOAD: AVG 0.119608 MAX 0.162769 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.977 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15151.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15151.8 PRESSURE: 5785000 -118.414 11.2091 91.9291 11.2097 -2.66332 -18.4578 91.929 -18.4565 -229.274 GPRESSURE: 5785000 -65.2932 -20.188 106.744 37.7665 31.6361 40.0251 93.5888 -26.483 -217.116 PRESSAVG: 5785000 1.92207 2.90878 14.3004 2.9088 13.9208 -4.02348 14.3004 -4.02351 9.19298 GPRESSAVG: 5785000 2.11643 2.87279 14.1488 2.70829 13.8581 -3.91614 14.7475 -3.89093 8.96548 TIMING: 5785000 CPU: 15150.2, 0.00258401/step Wall: 15150.2, 0.00258401/step, 3.02545 hours remaining, 208.363281 MB of memory in use. ENERGY: 5785000 594.1806 1818.2276 1706.6542 105.3394 -211865.4686 17924.6620 0.0000 0.0000 34490.8659 -155225.5388 299.1227 -189716.4047 -155134.2766 299.2391 -116.7837 -83.5911 562472.3342 8.3453 8.3133 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5785000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5785000 WRITING COORDINATES TO RESTART FILE AT STEP 5785000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5785000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5786000 -28.0424 -31.0841 43.1284 -31.0841 -115.589 -43.9967 43.1278 -43.9971 206.176 GPRESSURE: 5786000 5.50113 -40.8526 63.7544 33.9714 -70.242 -36.9559 69.3142 -42.4144 228.992 PRESSAVG: 5786000 -3.4831 4.81299 -4.67855 4.81301 13.513 -1.07389 -4.67857 -1.07388 -1.03747 GPRESSAVG: 5786000 -3.4006 4.76843 -4.55631 5.30177 13.6963 -0.991244 -4.76699 -1.35156 -1.39559 TIMING: 5786000 CPU: 15154.2, 0.00396671/step Wall: 15154.2, 0.00396671/step, 4.64326 hours remaining, 208.398438 MB of memory in use. ENERGY: 5786000 588.9432 1747.2581 1711.7498 107.5477 -212418.0779 18404.2952 0.0000 0.0000 34464.2568 -155394.0271 298.8919 -189858.2839 -155303.2240 299.6113 20.8481 54.7502 561937.1097 2.9975 2.9667 PRESSURE: 5787000 -57.6383 86.8517 68.1103 86.8512 203.116 66.1514 68.1098 66.152 264.55 GPRESSURE: 5787000 23.3512 90.6246 88.336 36.9269 223.952 36.3285 75.2148 97.6923 264.305 PRESSAVG: 5787000 38.1956 18.8447 0.290837 18.8446 -9.42108 -23.3739 0.290862 -23.3739 -31.4495 GPRESSAVG: 5787000 38.1507 19.062 0.353428 18.9221 -9.69107 -23.4603 0.24418 -23.0623 -31.4984 TIMING: 5787000 CPU: 15156.7, 0.00257008/step Wall: 15156.7, 0.00257008/step, 3.00771 hours remaining, 208.398438 MB of memory in use. ENERGY: 5787000 605.4032 1780.9395 1714.3935 97.5069 -212619.5470 18454.2155 0.0000 0.0000 34406.3816 -155560.7068 298.3900 -189967.0884 -155471.4007 298.9594 136.6760 170.5360 560183.7084 -0.8916 -1.0129 PRESSURE: 5788000 -55.6355 -140.613 35.4757 -140.613 -37.6363 -44.4437 35.4745 -44.4428 -174.255 GPRESSURE: 5788000 -11.1921 -154.129 -34.5246 -108.076 -4.41553 41.78 -16.2858 -36.9268 -153.467 PRESSAVG: 5788000 -3.60429 -30.4171 25.0112 -30.4171 5.95213 -13.3256 25.0112 -13.3256 16.0641 GPRESSAVG: 5788000 -3.7227 -30.4287 25.3989 -30.332 5.84614 -13.3343 24.7873 -13.4466 16.2044 TIMING: 5788000 CPU: 15159.3, 0.00256413/step Wall: 15159.3, 0.00256413/step, 3.00003 hours remaining, 208.398438 MB of memory in use. ENERGY: 5788000 567.1414 1825.9581 1696.7332 98.2300 -212056.5580 18249.3053 0.0000 0.0000 34456.1780 -155163.0121 298.8218 -189619.1901 -155066.1076 299.6637 -89.1755 -56.3581 562424.4212 6.1373 6.1093 LDB: ============= START OF LOAD BALANCING ============== 15163.2 LDB: ============== END OF LOAD BALANCING =============== 15163.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15163.2 LDB: ============= START OF LOAD BALANCING ============== 15163.5 LDB: Largest compute 5827 load 0.018537 is 15.5% of average load 0.119565 LDB: Average compute 0.001346 is 1.1% of average load 0.119565 LDB: TIME 15163.5 LOAD: AVG 0.119565 MAX 0.162656 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.387 MB LDB: TIME 15163.5 LOAD: AVG 0.119565 MAX 0.162656 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.461 MB LDB: TIME 15163.5 LOAD: AVG 0.119565 MAX 0.162656 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.461 MB LDB: ============== END OF LOAD BALANCING =============== 15163.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15163.5 PRESSURE: 5789000 -233.302 -20.2131 -135.798 -20.2136 -173.951 4.48438 -135.797 4.4831 -201.782 GPRESSURE: 5789000 -181.891 37.0529 -184.917 -55.1558 -148.226 13.8897 -136.005 -27.6844 -179.135 PRESSAVG: 5789000 3.63159 -1.3532 2.76924 -1.35323 -16.3128 25.848 2.76924 25.848 20.8522 GPRESSAVG: 5789000 3.75 -1.22401 2.53556 -1.48029 -16.5334 26.0865 2.77797 25.7276 20.7969 TIMING: 5789000 CPU: 15161.9, 0.00256893/step Wall: 15161.9, 0.00256893/step, 3.00494 hours remaining, 207.816406 MB of memory in use. ENERGY: 5789000 615.4849 1741.6177 1692.6092 98.8524 -211851.2976 18049.4850 0.0000 0.0000 34533.6516 -155119.5968 299.4937 -189653.2484 -155018.2316 299.2599 -203.0114 -169.7509 562623.8792 2.7237 2.6712 PRESSURE: 5790000 -219.196 -0.485192 65.0587 -0.485028 -217.952 158.499 65.06 158.499 -61.2817 GPRESSURE: 5790000 -195.758 51.5422 135.999 25.3564 -186.892 131.649 27.5374 217.29 -13.6473 PRESSAVG: 5790000 4.04727 -1.12619 1.20554 -1.12621 6.451 10.0563 1.20554 10.0563 -10.3068 GPRESSAVG: 5790000 4.00758 -1.1681 1.2124 -1.20617 6.60002 9.83496 1.74666 10.0406 -10.3235 TIMING: 5790000 CPU: 15164.4, 0.00256227/step Wall: 15164.4, 0.00256227/step, 2.99644 hours remaining, 208.222656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5790000 590.7191 1809.1529 1713.0253 91.3156 -211701.3426 17934.0813 0.0000 0.0000 34508.6254 -155054.4230 299.2767 -189563.0484 -154960.3806 299.9973 -166.1433 -132.0992 562519.7590 0.0638 0.0947 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5790000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5790000 WRITING COORDINATES TO RESTART FILE AT STEP 5790000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5790000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5791000 -186.622 106.348 -32.2929 106.348 -39.4108 -131.023 -32.2922 -131.022 -85.6531 GPRESSURE: 5791000 -142.335 156.314 -54.4768 -5.59969 -6.86864 -214.643 -37.9079 -129.178 -65.8538 PRESSAVG: 5791000 4.7829 -2.86886 21.3855 -2.86888 11.2471 27.1632 21.3855 27.1632 -14.1561 GPRESSAVG: 5791000 4.69469 -2.93752 21.4827 -3.15555 11.151 27.4886 20.9589 27.1109 -14.0667 TIMING: 5791000 CPU: 15167, 0.00260994/step Wall: 15167, 0.00260994/step, 3.05145 hours remaining, 208.222656 MB of memory in use. ENERGY: 5791000 596.7126 1785.8000 1704.5656 116.8726 -211943.4727 18154.5490 0.0000 0.0000 34510.4603 -155074.5127 299.2926 -189584.9730 -154989.4428 300.1298 -103.8952 -71.6859 563229.5629 0.6246 0.5930 PRESSURE: 5792000 -63.9463 77.0311 -2.06696 77.0305 -353.373 -69.5931 -2.06637 -69.5933 347.433 GPRESSURE: 5792000 -28.878 -34.4913 -59.9135 107.139 -282.974 -82.5394 44.1002 -3.86033 342.91 PRESSAVG: 5792000 -42.7439 -17.8592 -5.74871 -17.8591 26.7561 -26.1856 -5.74875 -26.1856 11.5976 GPRESSAVG: 5792000 -42.7325 -18.2389 -5.86366 -17.4861 27.008 -26.1648 -5.8202 -26.0778 11.4275 TIMING: 5792000 CPU: 15169.6, 0.00257089/step Wall: 15169.6, 0.00257089/step, 3.00509 hours remaining, 208.222656 MB of memory in use. ENERGY: 5792000 624.8167 1749.6322 1696.5804 118.4825 -212321.5649 18277.5781 0.0000 0.0000 34610.3209 -155244.1541 300.1587 -189854.4750 -155159.2521 298.9898 -23.2952 10.3527 562735.3257 -1.4634 -1.4323 LDB: ============= START OF LOAD BALANCING ============== 15173.5 LDB: ============== END OF LOAD BALANCING =============== 15173.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15173.5 LDB: ============= START OF LOAD BALANCING ============== 15173.8 LDB: Largest compute 5795 load 0.019862 is 16.6% of average load 0.119553 LDB: Average compute 0.001347 is 1.1% of average load 0.119553 LDB: TIME 15173.8 LOAD: AVG 0.119553 MAX 0.164564 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.328 MB LDB: TIME 15173.8 LOAD: AVG 0.119553 MAX 0.164564 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.531 MB LDB: TIME 15173.8 LOAD: AVG 0.119553 MAX 0.164564 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.531 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15173.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15173.8 PRESSURE: 5793000 210.248 138.073 151.99 138.074 310.168 21.6275 151.99 21.6266 66.43 GPRESSURE: 5793000 224.919 63.2816 78.6433 60.3967 367.031 -1.33045 112.526 53.1028 101.309 PRESSAVG: 5793000 24.2324 -8.66887 -1.14193 -8.66883 -21.6799 -1.39902 -1.14194 -1.39903 -3.89919 GPRESSAVG: 5793000 24.3028 -8.58612 -0.866683 -8.51248 -21.6631 -1.50266 -1.17148 -1.4283 -4.31323 TIMING: 5793000 CPU: 15172.2, 0.0025839/step Wall: 15172.2, 0.0025839/step, 3.01957 hours remaining, 208.070312 MB of memory in use. ENERGY: 5793000 622.3396 1790.2532 1714.8103 104.7187 -212419.1753 18584.8416 0.0000 0.0000 34311.4230 -155290.7889 297.5665 -189602.2119 -155206.7280 299.8554 195.6151 231.0864 560833.8396 -0.4489 -0.5578 PRESSURE: 5794000 65.9196 38.2351 111.548 38.2359 -314.376 -175.136 111.547 -175.136 -86.8023 GPRESSURE: 5794000 136.761 47.9323 222.755 18.8023 -254.371 -183.667 34.9052 -153.341 -123.034 PRESSAVG: 5794000 -4.79321 14.1977 -16.9139 14.1976 23.5272 -6.97499 -16.9139 -6.97502 -25.9394 GPRESSAVG: 5794000 -4.42246 14.5156 -17.3298 14.3402 23.3387 -7.43128 -16.6784 -6.67636 -26.1046 TIMING: 5794000 CPU: 15174.8, 0.00255602/step Wall: 15174.8, 0.00255602/step, 2.98628 hours remaining, 208.070312 MB of memory in use. ENERGY: 5794000 590.9463 1762.4297 1705.1669 102.2434 -212082.3268 18150.7601 0.0000 0.0000 34557.7912 -155212.9892 299.7031 -189770.7804 -155121.2751 299.4022 -111.7529 -80.2147 563134.6543 -2.4018 -2.3961 PRESSURE: 5795000 -209.632 -11.8804 -28.562 -11.881 -95.6096 54.5237 -28.5625 54.522 200.64 GPRESSURE: 5795000 -180.938 44.4507 -41.0483 -6.06479 -70.6257 81.7934 -63.0544 112.226 254.523 PRESSAVG: 5795000 -14.2972 3.76598 -6.6212 3.76602 -15.3346 5.51311 -6.62118 5.51307 16.3273 GPRESSAVG: 5795000 -14.4371 3.47254 -7.04082 3.66922 -15.1652 5.85087 -6.81508 5.3103 16.5408 TIMING: 5795000 CPU: 15177.3, 0.00256855/step Wall: 15177.3, 0.00256855/step, 3.00021 hours remaining, 208.070312 MB of memory in use. ENERGY: 5795000 589.9715 1804.5095 1703.7527 105.0416 -212252.2992 18346.1896 0.0000 0.0000 34592.6598 -155110.1745 300.0055 -189702.8343 -155013.0978 299.7696 -34.8672 0.9864 562730.2505 -4.4348 -4.3538 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5795000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5795000 WRITING COORDINATES TO RESTART FILE AT STEP 5795000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5795000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5796000 -441.256 79.3785 -14.6244 79.3789 -177.514 -52.7544 -14.6238 -52.7549 -131.647 GPRESSURE: 5796000 -343.656 99.7305 -14.3798 32.7278 -189.832 19.8923 -25.9149 -16.1273 -130.924 PRESSAVG: 5796000 -13.8468 -7.66897 -28.1025 -7.66898 -0.154993 5.13223 -28.1025 5.1322 10.8519 GPRESSAVG: 5796000 -13.8298 -7.56724 -27.7258 -7.91057 -0.165504 4.8072 -28.1451 5.32445 10.7965 TIMING: 5796000 CPU: 15179.9, 0.00258125/step Wall: 15179.9, 0.00258125/step, 3.01432 hours remaining, 208.070312 MB of memory in use. ENERGY: 5796000 600.3628 1819.5065 1713.1508 109.0527 -211565.0202 17853.0574 0.0000 0.0000 34712.2350 -154757.6550 301.0425 -189469.8899 -154651.9155 300.6102 -250.1387 -221.4709 563529.5383 -1.0500 -1.0663 LDB: ============= START OF LOAD BALANCING ============== 15183.8 LDB: ============== END OF LOAD BALANCING =============== 15183.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15183.8 LDB: ============= START OF LOAD BALANCING ============== 15184.1 LDB: Largest compute 5795 load 0.018691 is 15.6% of average load 0.119576 LDB: Average compute 0.001350 is 1.1% of average load 0.119576 LDB: TIME 15184.1 LOAD: AVG 0.119576 MAX 0.163555 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.078 MB LDB: TIME 15184.1 LOAD: AVG 0.119576 MAX 0.163555 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.23 MB LDB: TIME 15184.1 LOAD: AVG 0.119576 MAX 0.163555 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.23 MB LDB: ============== END OF LOAD BALANCING =============== 15184.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15184.1 PRESSURE: 5797000 -30.9984 -171.226 -8.15551 -171.226 -12.0989 -13.7274 -8.15679 -13.7267 -12.964 GPRESSURE: 5797000 -20.2369 -168.208 -43.1883 -143.758 49.9123 -63.0993 -34.6217 -13.3227 17.8039 PRESSAVG: 5797000 34.5196 -3.55139 -17.3374 -3.55142 -26.1033 -19.8078 -17.3374 -19.8078 8.50585 GPRESSAVG: 5797000 34.4366 -3.18248 -17.2925 -3.85823 -25.9462 -19.2422 -17.3754 -19.9747 8.65373 TIMING: 5797000 CPU: 15182.5, 0.00259112/step Wall: 15182.5, 0.00259112/step, 3.02513 hours remaining, 208.695312 MB of memory in use. ENERGY: 5797000 611.8861 1796.4801 1701.2943 98.8777 -212003.4554 18123.0107 0.0000 0.0000 34623.4464 -155048.4601 300.2725 -189671.9066 -154953.4348 300.4113 -18.6871 15.8264 560694.6370 5.6407 5.7147 PRESSURE: 5798000 -51.6424 -70.1812 -16.8214 -70.1818 12.9797 106.467 -16.822 106.467 65.9826 GPRESSURE: 5798000 -14.4823 -30.7496 9.72444 -25.437 46.5261 127.595 14.0132 81.7474 92.3118 PRESSAVG: 5798000 25.9907 4.8795 3.38749 4.8795 -5.57803 -1.89766 3.38751 -1.8976 -17.5484 GPRESSAVG: 5798000 26.0866 4.8021 3.16375 5.36137 -5.64485 -2.71667 3.31814 -1.64982 -17.6558 TIMING: 5798000 CPU: 15185.1, 0.00257366/step Wall: 15185.1, 0.00257366/step, 3.00403 hours remaining, 208.898438 MB of memory in use. ENERGY: 5798000 558.5474 1832.6899 1711.5090 102.6333 -211653.6054 18039.9755 0.0000 0.0000 34587.4923 -154820.7580 299.9607 -189408.2502 -154722.8576 300.7012 9.1066 41.4519 562471.3416 0.9548 0.9287 PRESSURE: 5799000 -296.06 167.26 37.5697 167.262 -161.94 -64.1431 37.5692 -64.1415 -86.5055 GPRESSURE: 5799000 -221.39 89.0292 -63.1361 154.609 -167.964 -50.5726 52.8712 -115.97 -62.4453 PRESSAVG: 5799000 -9.02926 -9.74325 8.08684 -9.74326 -0.253033 14.8891 8.08684 14.8892 26.5883 GPRESSAVG: 5799000 -9.13249 -9.83927 7.50632 -9.78771 -0.619217 15.26 8.26587 14.6978 26.8725 TIMING: 5799000 CPU: 15187.6, 0.00256109/step Wall: 15187.6, 0.00256109/step, 2.98865 hours remaining, 208.898438 MB of memory in use. ENERGY: 5799000 617.2320 1783.5067 1728.5881 101.7607 -211829.0053 18010.1923 0.0000 0.0000 34468.2076 -155119.5178 298.9262 -189587.7254 -155025.5183 300.4934 -181.5018 -150.6000 563094.5255 5.7687 5.7069 PRESSURE: 5800000 -380.892 172.884 10.6014 172.884 -204.22 12.083 10.6016 12.0826 -293.716 GPRESSURE: 5800000 -361.906 179.097 47.8453 106.115 -148.274 -1.60245 36.6141 1.27975 -265.174 PRESSAVG: 5800000 -18.9863 14.8706 -16.8511 14.8706 18.5562 -12.7369 -16.8511 -12.7368 -9.45736 GPRESSAVG: 5800000 -18.7844 14.8645 -16.7498 15.0695 18.6813 -12.5455 -17.0761 -12.4686 -9.47689 TIMING: 5800000 CPU: 15190.2, 0.0025689/step Wall: 15190.2, 0.0025689/step, 2.99706 hours remaining, 208.898438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5800000 592.9805 1754.7991 1719.8206 113.7458 -212181.1354 18002.5999 0.0000 0.0000 34763.2380 -155233.9516 301.4848 -189997.1896 -155138.8686 299.7419 -292.9423 -258.4511 563511.6752 -3.2958 -3.1933 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5800000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5800000 WRITING COORDINATES TO RESTART FILE AT STEP 5800000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5800000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 15194.3 LDB: ============== END OF LOAD BALANCING =============== 15194.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15194.3 LDB: ============= START OF LOAD BALANCING ============== 15194.6 LDB: Largest compute 5795 load 0.019193 is 16.0% of average load 0.119591 LDB: Average compute 0.001348 is 1.1% of average load 0.119591 LDB: TIME 15194.6 LOAD: AVG 0.119591 MAX 0.163279 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.559 MB LDB: TIME 15194.6 LOAD: AVG 0.119591 MAX 0.163279 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.676 MB LDB: TIME 15194.6 LOAD: AVG 0.119591 MAX 0.163279 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.676 MB LDB: ============== END OF LOAD BALANCING =============== 15194.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15194.6 PRESSURE: 5801000 -51.8228 244.501 -79.7988 244.501 95.8349 -2.68482 -79.799 -2.68394 7.02472 GPRESSURE: 5801000 -101.899 276.633 -40.0861 275.855 212.447 -6.34707 -164.588 -1.95044 29.4174 PRESSAVG: 5801000 -12.2367 17.9267 -36.2142 17.9267 -1.64707 -7.77137 -36.2142 -7.77137 7.15817 GPRESSAVG: 5801000 -12.4776 17.8672 -35.9797 17.9323 -1.50667 -7.91879 -36.2928 -8.25439 7.25586 TIMING: 5801000 CPU: 15193, 0.00275462/step Wall: 15193, 0.00275462/step, 3.21296 hours remaining, 209.101562 MB of memory in use. ENERGY: 5801000 588.1348 1794.6189 1694.9058 92.3997 -212337.5658 18259.5191 0.0000 0.0000 34590.9137 -155317.0737 299.9903 -189907.9875 -155225.3675 299.5638 17.0122 46.6552 562140.1906 -2.2419 -2.2428 PRESSURE: 5802000 22.8894 113.042 -47.4727 113.043 -159.429 -94.1611 -47.4739 -94.1606 -57.0836 GPRESSURE: 5802000 21.0133 77.0629 -65.9268 45.1908 -125.161 -41.6882 -70.214 -65.9327 14.6449 PRESSAVG: 5802000 38.0395 -34.3877 2.97888 -34.3877 -10.4068 -10.4189 2.97889 -10.4188 -27.9149 GPRESSAVG: 5802000 38.2447 -34.5233 2.96552 -34.7415 -10.6356 -10.0672 2.71373 -10.0426 -28.0278 TIMING: 5802000 CPU: 15195.5, 0.00256316/step Wall: 15195.5, 0.00256316/step, 2.98893 hours remaining, 209.464844 MB of memory in use. ENERGY: 5802000 591.1864 1828.7746 1681.3939 108.7750 -212445.4034 18428.9338 0.0000 0.0000 34691.4850 -155114.8547 300.8625 -189806.3397 -155024.6262 299.7928 -64.5412 -29.8343 564222.4196 -0.0940 -0.1396 PRESSURE: 5803000 137.234 -232.965 -107.868 -232.964 -15.1812 -63.6364 -107.869 -63.6359 -86.5466 GPRESSURE: 5803000 148.612 -243.086 -112.126 -115.267 67.3671 -138.165 -137.101 -31.1154 -81.949 PRESSAVG: 5803000 -22.7131 -7.84852 45.846 -7.84849 14.1759 24.7943 45.8461 24.7943 17.7075 GPRESSAVG: 5803000 -22.7678 -7.85366 45.9249 -7.72286 13.9765 25.0598 45.9425 24.6373 17.7314 TIMING: 5803000 CPU: 15198.1, 0.00257709/step Wall: 15198.1, 0.00257709/step, 3.00445 hours remaining, 209.464844 MB of memory in use. ENERGY: 5803000 577.8564 1855.6713 1703.7034 93.3006 -212156.4159 18131.8788 0.0000 0.0000 34640.1280 -155153.8774 300.4172 -189794.0054 -155069.1111 299.7574 11.8352 44.6767 561348.1404 3.0568 2.9800 PRESSURE: 5804000 -320.384 7.80713 120.786 7.80794 -206.238 -8.87337 120.785 -8.87291 -101.941 GPRESSURE: 5804000 -278.377 -51.154 46.8181 45.0849 -180.389 -0.345305 51.0063 -26.3882 -79.3663 PRESSAVG: 5804000 3.93538 -11.2608 1.66017 -11.2608 -6.08854 -7.36197 1.66017 -7.36197 2.02457 GPRESSAVG: 5804000 3.88121 -11.8317 1.56855 -11.051 -6.08854 -7.45369 1.68078 -7.51333 2.02122 TIMING: 5804000 CPU: 15200.7, 0.00257643/step Wall: 15200.7, 0.00257643/step, 3.00298 hours remaining, 209.464844 MB of memory in use. ENERGY: 5804000 608.8349 1746.0029 1715.9273 103.1131 -211774.2462 17919.0719 0.0000 0.0000 34595.5250 -155085.7711 300.0303 -189681.2961 -154992.9789 300.1793 -209.5208 -179.3772 562115.6049 -0.0429 -0.0620 LDB: ============= START OF LOAD BALANCING ============== 15204.6 LDB: ============== END OF LOAD BALANCING =============== 15204.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15204.6 LDB: ============= START OF LOAD BALANCING ============== 15204.9 LDB: Largest compute 5795 load 0.017835 is 14.9% of average load 0.119638 LDB: Average compute 0.001346 is 1.1% of average load 0.119638 LDB: TIME 15204.9 LOAD: AVG 0.119638 MAX 0.161223 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.02 MB LDB: TIME 15204.9 LOAD: AVG 0.119638 MAX 0.161223 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.223 MB LDB: TIME 15204.9 LOAD: AVG 0.119638 MAX 0.161223 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.223 MB LDB: ============== END OF LOAD BALANCING =============== 15204.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15204.9 PRESSURE: 5805000 -191.182 71.5116 38.1217 71.5112 47.0548 -79.7292 38.1217 -79.7272 -122.406 GPRESSURE: 5805000 -147.655 -48.5367 -32.0219 102.027 84.5263 23.3194 51.9572 -169.011 -95.8795 PRESSAVG: 5805000 6.50999 20.469 -15.676 20.469 0.333395 -7.17406 -15.676 -7.17405 0.423022 GPRESSAVG: 5805000 6.60373 20.5889 -15.3211 20.1519 0.464353 -6.9728 -15.6322 -6.98581 0.332612 TIMING: 5805000 CPU: 15203.3, 0.00258314/step Wall: 15203.3, 0.00258314/step, 3.01008 hours remaining, 207.027344 MB of memory in use. ENERGY: 5805000 598.4615 1762.6588 1690.4283 99.5081 -212298.8810 18199.7001 0.0000 0.0000 34495.1969 -155452.9273 299.1602 -189948.1241 -155365.7392 299.0392 -88.8443 -53.0028 561823.8511 2.4221 2.4669 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5805000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5805000 WRITING COORDINATES TO RESTART FILE AT STEP 5805000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5805000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5806000 247.356 113.678 102.223 113.676 77.7042 19.6474 102.223 19.6476 155.711 GPRESSURE: 5806000 325.591 136.166 119.194 141.294 70.6456 36.5685 119.115 -39.0371 177.761 PRESSAVG: 5806000 -13.934 2.56035 -4.6785 2.56035 37.022 -6.3205 -4.67849 -6.32051 -32.828 GPRESSAVG: 5806000 -13.9116 3.06926 -5.22308 2.67122 36.8746 -6.2813 -4.63252 -6.49722 -32.8272 TIMING: 5806000 CPU: 15205.9, 0.00263936/step Wall: 15205.9, 0.00263936/step, 3.07485 hours remaining, 207.152344 MB of memory in use. ENERGY: 5806000 585.1883 1816.7109 1707.2944 110.8168 -212393.6051 18541.7710 0.0000 0.0000 34311.7364 -155320.0874 297.5692 -189631.8238 -155224.7344 298.6465 160.2572 191.3327 562983.9916 -3.2467 -3.2881 PRESSURE: 5807000 52.235 -121.229 -15.562 -121.23 -281.961 -22.507 -15.5624 -22.5064 -31.7264 GPRESSURE: 5807000 85.2001 -221.257 41.8072 -8.31421 -257.143 -44.5295 -101.536 64.0555 -2.49429 PRESSAVG: 5807000 -19.5922 -12.5932 0.533598 -12.5932 12.3709 49.8763 0.5336 49.8762 0.0518681 GPRESSAVG: 5807000 -19.8232 -12.9153 0.622839 -12.776 12.6244 50.0134 0.181701 50.056 -0.0135085 TIMING: 5807000 CPU: 15208.5, 0.00255864/step Wall: 15208.5, 0.00255864/step, 2.9801 hours remaining, 207.355469 MB of memory in use. ENERGY: 5807000 574.2244 1789.4955 1703.6395 93.3907 -212594.3065 18239.4289 0.0000 0.0000 34686.0697 -155508.0578 300.8156 -190194.1275 -155407.1288 299.1866 -87.1507 -58.1459 561262.8671 -2.3898 -2.4041 PRESSURE: 5808000 -109.903 161.957 -22.6131 161.957 -320.329 -73.6273 -22.6131 -73.6283 -357.901 GPRESSURE: 5808000 18.3309 204.376 -104.754 129.027 -323.491 -60.8598 14.5772 -75.8336 -373.55 PRESSAVG: 5808000 10.8925 16.4207 19.6479 16.4207 4.55335 10.0097 19.6479 10.0097 -27.5337 GPRESSAVG: 5808000 10.873 16.7217 19.5433 16.5219 4.38881 9.46381 19.8495 9.69412 -27.4738 TIMING: 5808000 CPU: 15211, 0.00255768/step Wall: 15211, 0.00255768/step, 2.97827 hours remaining, 207.355469 MB of memory in use. ENERGY: 5808000 614.4073 1759.4692 1714.9046 111.1430 -211616.2290 17799.6085 0.0000 0.0000 34303.3123 -155313.3841 297.4961 -189616.6964 -155223.1546 298.8716 -262.7110 -226.2368 562793.2658 -4.0293 -4.0707 LDB: ============= START OF LOAD BALANCING ============== 15214.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 15214.9 LDB: =============== DONE WITH MIGRATION ================ 15214.9 LDB: ============= START OF LOAD BALANCING ============== 15215.2 LDB: Largest compute 5795 load 0.019327 is 16.2% of average load 0.119573 LDB: Average compute 0.001350 is 1.1% of average load 0.119573 LDB: TIME 15215.2 LOAD: AVG 0.119573 MAX 0.161329 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.566 MB LDB: TIME 15215.2 LOAD: AVG 0.119573 MAX 0.161329 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.645 MB LDB: TIME 15215.2 LOAD: AVG 0.119573 MAX 0.161329 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.645 MB LDB: ============== END OF LOAD BALANCING =============== 15215.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15215.2 PRESSURE: 5809000 -51.671 -131.232 -83.683 -131.231 -125.811 58.3732 -83.6835 58.3718 -77.0302 GPRESSURE: 5809000 10.6988 -189.84 -39.935 10.6523 -124.061 27.8696 0.394049 156.445 -44.2246 PRESSAVG: 5809000 26.0543 -3.11662 -15.5655 -3.11658 -25.031 -10.4748 -15.5655 -10.4749 0.630651 GPRESSAVG: 5809000 26.0553 -3.08518 -15.1799 -3.3691 -24.9324 -10.2769 -15.937 -10.7383 0.470101 TIMING: 5809000 CPU: 15213.6, 0.00257492/step Wall: 15213.6, 0.00257492/step, 2.99764 hours remaining, 208.285156 MB of memory in use. ENERGY: 5809000 611.3998 1765.6189 1688.4360 95.4807 -212556.5517 18233.1458 0.0000 0.0000 34640.5908 -155521.8797 300.4212 -190162.4705 -155424.4667 299.2503 -84.8373 -52.5288 562266.3794 0.5513 0.5310 PRESSURE: 5810000 -94.9351 2.14263 65.6722 2.14234 -273.593 6.34567 65.6727 6.34648 99.6657 GPRESSURE: 5810000 -51.3056 -72.0636 39.1971 -0.383999 -214.423 9.01713 44.1547 17.7273 85.9749 PRESSAVG: 5810000 -23.3395 -7.30818 19.5 -7.30817 -3.99458 1.24174 19.5 1.24179 12.2721 GPRESSAVG: 5810000 -23.6308 -7.32979 19.6876 -7.56346 -3.93885 1.23934 19.3809 1.79481 12.4859 TIMING: 5810000 CPU: 15216.1, 0.00256619/step Wall: 15216.1, 0.00256619/step, 2.98676 hours remaining, 208.488281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5810000 611.0189 1779.7326 1703.4276 101.2138 -212047.9935 18122.3611 0.0000 0.0000 34598.1845 -155132.0550 300.0534 -189730.2395 -155038.9467 299.5442 -89.6207 -59.9179 561680.1792 -5.0207 -5.0279 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5810000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5810000 WRITING COORDINATES TO RESTART FILE AT STEP 5810000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5810000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5811000 -205.286 32.0501 159.802 32.0511 -136.13 -28.9282 159.802 -28.9264 -253.642 GPRESSURE: 5811000 -210.394 -48.9743 153.347 15.3638 -140.792 -1.7181 171.796 54.2664 -153.29 PRESSAVG: 5811000 -1.92368 9.76615 50.5613 9.76612 21.4588 -12.9823 50.5612 -12.9823 -5.95365 GPRESSAVG: 5811000 -1.91207 9.54482 50.6693 9.60687 21.4614 -13.3304 50.6182 -13.4311 -5.7518 TIMING: 5811000 CPU: 15218.7, 0.00257301/step Wall: 15218.7, 0.00257301/step, 2.99399 hours remaining, 208.488281 MB of memory in use. ENERGY: 5811000 580.2484 1757.1117 1686.3931 108.0372 -211750.0415 17989.0196 0.0000 0.0000 34372.6091 -155256.6223 298.0971 -189629.2314 -155164.9658 300.3520 -198.3527 -168.1589 563528.0198 4.5272 4.5992 PRESSURE: 5812000 251.043 -159.162 -34.5653 -159.161 -28.0238 45.2369 -34.5655 45.2369 73.3007 GPRESSURE: 5812000 332.231 -217.188 56.3737 -52.546 -4.73562 64.753 -77.0471 46.8109 67.4792 PRESSAVG: 5812000 -11.1901 -11.0518 -28.0365 -11.0518 -4.19568 0.743981 -28.0366 0.74402 26.0412 GPRESSAVG: 5812000 -11.0658 -10.677 -27.9268 -10.8131 -4.27698 1.15842 -27.5953 0.582725 25.7885 TIMING: 5812000 CPU: 15221.3, 0.00255506/step Wall: 15221.3, 0.00255506/step, 2.97239 hours remaining, 208.488281 MB of memory in use. ENERGY: 5812000 605.6919 1807.7016 1671.6394 109.1709 -212526.0348 18308.5386 0.0000 0.0000 34564.3404 -155458.9520 299.7599 -190023.2923 -155363.1037 299.5840 98.7732 131.6582 559441.0678 3.5518 3.4819 LDB: ============= START OF LOAD BALANCING ============== 15225.2 LDB: ============== END OF LOAD BALANCING =============== 15225.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15225.2 LDB: ============= START OF LOAD BALANCING ============== 15225.5 LDB: Largest compute 5795 load 0.018812 is 15.7% of average load 0.119606 LDB: Average compute 0.001347 is 1.1% of average load 0.119606 LDB: TIME 15225.5 LOAD: AVG 0.119606 MAX 0.161877 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.387 MB LDB: TIME 15225.5 LOAD: AVG 0.119606 MAX 0.161877 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.387 MB LDB: TIME 15225.5 LOAD: AVG 0.119606 MAX 0.161877 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.387 MB LDB: ============== END OF LOAD BALANCING =============== 15225.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15225.5 PRESSURE: 5813000 -165.48 -11.667 -43.5519 -11.6666 -332.76 14.9421 -43.5512 14.9413 -100.087 GPRESSURE: 5813000 -76.6441 -97.7946 38.229 -37.3757 -325.702 31.0344 4.56113 37.1425 -102.411 PRESSAVG: 5813000 25.0964 -42.1917 -22.5745 -42.1917 -5.68627 -45.7351 -22.5745 -45.7351 -9.57893 GPRESSAVG: 5813000 24.9186 -42.5635 -23.0495 -42.0917 -5.81133 -45.4802 -22.292 -45.8096 -9.18412 TIMING: 5813000 CPU: 15223.9, 0.00257444/step Wall: 15223.9, 0.00257444/step, 2.99421 hours remaining, 207.796875 MB of memory in use. ENERGY: 5813000 619.0083 1830.4613 1717.3314 101.8582 -211775.4446 17983.9548 0.0000 0.0000 34442.3985 -155080.4320 298.7023 -189522.8305 -154987.7791 299.4410 -199.4421 -168.2524 564384.4031 3.2771 3.3077 PRESSURE: 5814000 -15.5393 94.1994 -104.357 94.2 -133.646 58.9922 -104.358 58.9943 51.2014 GPRESSURE: 5814000 46.0279 74.8716 -131.381 102.894 -92.0725 129.039 -132.391 -66.0081 41.2675 PRESSAVG: 5814000 7.66616 -16.468 10.7364 -16.468 8.69068 16.2604 10.7364 16.2604 -23.5323 GPRESSAVG: 5814000 7.68849 -16.4498 11.0069 -16.7329 9.13065 15.7268 10.3025 16.5124 -23.7474 TIMING: 5814000 CPU: 15226.4, 0.00256901/step Wall: 15226.4, 0.00256901/step, 2.98719 hours remaining, 208.000000 MB of memory in use. ENERGY: 5814000 564.2031 1710.4987 1709.0744 103.2810 -212123.8172 17979.7333 0.0000 0.0000 34548.2342 -155508.7925 299.6202 -190057.0267 -155410.9450 299.6838 -32.6613 -1.5924 560240.1588 -2.3918 -2.3094 PRESSURE: 5815000 -14.5024 71.4455 24.0162 71.4437 -26.4583 57.0056 24.0151 57.0051 -297.739 GPRESSURE: 5815000 50.0411 87.656 -12.4355 86.446 -28.3084 -7.76406 24.4239 130.276 -251.913 PRESSAVG: 5815000 1.39793 21.8593 23.122 21.8593 -23.5454 6.94753 23.122 6.94753 12.0969 GPRESSAVG: 5815000 1.55108 21.7786 23.0898 22.2336 -23.6834 7.14912 23.3033 6.83387 12.138 TIMING: 5815000 CPU: 15229, 0.00256616/step Wall: 15229, 0.00256616/step, 2.98316 hours remaining, 208.000000 MB of memory in use. ENERGY: 5815000 632.3301 1771.9463 1691.9134 109.5136 -211931.1450 18116.0105 0.0000 0.0000 34366.9600 -155242.4711 298.0481 -189609.4311 -155145.1440 299.0539 -112.8998 -76.7269 563623.2718 -3.3502 -3.3315 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5815000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5815000 WRITING COORDINATES TO RESTART FILE AT STEP 5815000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5815000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5816000 -166.046 -47.0021 -197.425 -47.0026 52.8799 205.273 -197.424 205.273 188.045 GPRESSURE: 5816000 -73.9992 -51.7934 -136.522 -35.8892 31.99 190.313 -234.334 145.04 216.319 PRESSAVG: 5816000 -6.51055 -21.5952 8.69107 -21.5952 -9.12018 37.5664 8.6911 37.5664 23.9825 GPRESSAVG: 5816000 -6.82775 -22.0043 8.8855 -21.4541 -9.20666 37.7165 8.3814 37.141 24.1207 TIMING: 5816000 CPU: 15231.8, 0.00284523/step Wall: 15231.8, 0.00284523/step, 3.30679 hours remaining, 208.000000 MB of memory in use. ENERGY: 5816000 589.6196 1806.6938 1713.5663 100.9611 -212408.5232 18222.9869 0.0000 0.0000 34492.9619 -155481.7336 299.1409 -189974.6955 -155389.0916 299.1969 24.9597 58.1032 561467.4046 2.7839 2.6954 LDB: ============= START OF LOAD BALANCING ============== 15235.8 LDB: ============== END OF LOAD BALANCING =============== 15235.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15235.8 LDB: ============= START OF LOAD BALANCING ============== 15236 LDB: Largest compute 5826 load 0.018553 is 15.5% of average load 0.119550 LDB: Average compute 0.001352 is 1.1% of average load 0.119550 LDB: TIME 15236 LOAD: AVG 0.11955 MAX 0.162257 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.797 MB LDB: TIME 15236 LOAD: AVG 0.11955 MAX 0.162257 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.797 MB LDB: TIME 15236 LOAD: AVG 0.11955 MAX 0.162257 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.797 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15236 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15236 PRESSURE: 5817000 226.002 -66.3728 -48.7373 -66.3721 -73.9571 130.186 -48.7383 130.185 -36.3606 GPRESSURE: 5817000 170.689 -77.9142 -47.6207 -4.52356 -18.018 140.533 -40.2115 90.2976 53.1396 PRESSAVG: 5817000 4.37524 27.2415 30.8203 27.2416 -10.6685 29.0517 30.8203 29.0516 18.7162 GPRESSAVG: 5817000 4.26169 27.5454 30.6877 26.8791 -10.5952 28.668 31.0784 29.2591 18.6842 TIMING: 5817000 CPU: 15234.4, 0.00258002/step Wall: 15234.4, 0.00258002/step, 2.99784 hours remaining, 209.156250 MB of memory in use. ENERGY: 5817000 621.3107 1796.0581 1686.9976 115.2518 -212563.8502 18390.5286 0.0000 0.0000 34442.1599 -155511.5434 298.7003 -189953.7033 -155412.8995 299.5362 38.5614 68.6034 560197.9148 4.1410 4.1169 PRESSURE: 5818000 -170.748 -16.9723 -176.712 -16.9729 80.1968 -42.2199 -176.712 -42.221 -275.939 GPRESSURE: 5818000 -150.593 38.6892 -159.74 -34.7739 86.8835 -105.381 -59.7704 -14.2741 -204.811 PRESSAVG: 5818000 13.6786 15.3093 2.98373 15.3093 14.8984 -12.5424 2.98371 -12.5424 -38.0365 GPRESSAVG: 5818000 14.0214 15.2529 3.08569 14.9182 14.7698 -12.5511 3.08063 -12.6113 -38.096 TIMING: 5818000 CPU: 15237, 0.00256202/step Wall: 15237, 0.00256202/step, 2.97622 hours remaining, 209.300781 MB of memory in use. ENERGY: 5818000 630.1343 1793.3490 1706.7789 113.5936 -212939.1616 18559.3019 0.0000 0.0000 34369.9335 -155766.0704 298.0739 -190136.0038 -155672.4025 298.3386 -122.1634 -89.5070 563105.6826 -3.1532 -3.1016 PRESSURE: 5819000 129.918 132.402 9.92533 132.401 -14.0128 149.875 9.92488 149.874 208.414 GPRESSURE: 5819000 156.68 95.7691 -3.41855 141.543 27.7876 245.841 -20.1145 74.3732 246.627 PRESSAVG: 5819000 -3.13916 18.4122 -18.5691 18.4122 -0.518108 -18.3527 -18.5691 -18.3526 7.13462 GPRESSAVG: 5819000 -3.37086 18.2112 -18.7908 19.1285 -0.560615 -18.0959 -18.466 -18.6512 7.02908 TIMING: 5819000 CPU: 15239.5, 0.00255811/step Wall: 15239.5, 0.00255811/step, 2.97096 hours remaining, 209.371094 MB of memory in use. ENERGY: 5819000 564.0061 1831.3518 1710.0846 101.3756 -212904.8110 18587.0741 0.0000 0.0000 34258.5035 -155852.4152 297.1075 -190110.9187 -155760.6536 297.8609 108.1065 143.6984 561864.8146 1.1591 1.0325 PRESSURE: 5820000 258.954 -44.7015 -14.1484 -44.7018 -76.1769 -111.363 -14.1491 -111.363 131.908 GPRESSURE: 5820000 293.723 -39.7105 -10.0516 -97.1019 -35.1098 -111.991 -3.25387 -69.0351 161.827 PRESSAVG: 5820000 -23.909 -45.2503 24.0519 -45.2503 7.802 35.7554 24.0518 35.7554 -4.95788 GPRESSAVG: 5820000 -23.9049 -44.8998 24.0777 -45.6568 7.78801 35.4347 24.2768 36.0659 -5.00383 TIMING: 5820000 CPU: 15242.1, 0.00256407/step Wall: 15242.1, 0.00256407/step, 2.97717 hours remaining, 209.371094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5820000 583.7378 1818.5372 1695.6934 119.3640 -212887.9550 18629.5667 0.0000 0.0000 34448.2416 -155592.8144 298.7530 -190041.0560 -155505.5630 298.1344 104.8951 140.1467 562174.6731 -7.0216 -7.0402 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5820000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5820000 WRITING COORDINATES TO RESTART FILE AT STEP 5820000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5820000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 15246.1 LDB: ============== END OF LOAD BALANCING =============== 15246.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15246.1 LDB: ============= START OF LOAD BALANCING ============== 15246.3 LDB: Largest compute 5826 load 0.018744 is 15.7% of average load 0.119560 LDB: Average compute 0.001344 is 1.1% of average load 0.119560 LDB: TIME 15246.3 LOAD: AVG 0.11956 MAX 0.161909 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.125 MB LDB: TIME 15246.3 LOAD: AVG 0.11956 MAX 0.161909 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.352 MB LDB: TIME 15246.3 LOAD: AVG 0.11956 MAX 0.161909 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.352 MB LDB: ============== END OF LOAD BALANCING =============== 15246.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15246.3 PRESSURE: 5821000 -91.3873 -6.57389 -80.6376 -6.57382 -253.367 -42.3569 -80.6373 -42.3592 -280.074 GPRESSURE: 5821000 -104.158 -4.35945 -37.7567 -16.8462 -201.782 -46.6608 -74.4918 -73.5065 -230.006 PRESSAVG: 5821000 20.6602 -17.6068 -22.4324 -17.6068 -24.4317 12.1233 -22.4323 12.1233 18.4121 GPRESSAVG: 5821000 20.6032 -17.9809 -22.0258 -17.3952 -24.5478 12.36 -22.6899 12.0291 18.5532 TIMING: 5821000 CPU: 15244.7, 0.00263048/step Wall: 15244.7, 0.00263048/step, 3.05355 hours remaining, 208.128906 MB of memory in use. ENERGY: 5821000 618.1701 1810.4849 1691.7195 95.3892 -211915.3076 17888.4397 0.0000 0.0000 34517.8074 -155293.2968 299.3563 -189811.1042 -155194.9800 298.7930 -208.2763 -178.6488 562181.2028 4.8802 4.8695 PRESSURE: 5822000 36.9716 -187.016 44.2609 -187.016 -134.729 -41.9679 44.2594 -41.9685 -253.26 GPRESSURE: 5822000 64.1327 -155.315 30.0913 -161.101 -107.023 -58.5344 63.7278 -86.514 -204.914 PRESSAVG: 5822000 -39.4137 34.8519 21.6158 34.8518 -2.54847 -4.37915 21.6159 -4.37914 22.7352 GPRESSAVG: 5822000 -39.2782 34.9482 21.0049 34.7126 -2.28153 -4.74161 22.0686 -4.58335 22.4801 TIMING: 5822000 CPU: 15247.3, 0.00255723/step Wall: 15247.3, 0.00255723/step, 2.96781 hours remaining, 208.332031 MB of memory in use. ENERGY: 5822000 623.5763 1830.9597 1710.7431 115.8071 -212843.8974 18277.8364 0.0000 0.0000 34535.9272 -155749.0476 299.5135 -190284.9748 -155650.8412 298.5847 -117.0055 -82.6016 561594.6828 -6.4090 -6.3599 PRESSURE: 5823000 -34.8326 27.1246 -47.6143 27.1246 148.307 134.552 -47.6138 134.551 -74.3268 GPRESSURE: 5823000 29.8746 57.2481 -6.90259 93.5417 163.943 154.626 -53.4187 114.367 -71.3042 PRESSAVG: 5823000 -16.4743 -22.8832 -37.1892 -22.8832 26.1531 -13.3151 -37.1892 -13.3151 -36.9473 GPRESSAVG: 5823000 -16.3528 -23.1967 -37.1094 -22.8254 26.1181 -13.1508 -37.2926 -13.3706 -37.1775 TIMING: 5823000 CPU: 15249.8, 0.00256232/step Wall: 15249.8, 0.00256232/step, 2.973 hours remaining, 208.332031 MB of memory in use. ENERGY: 5823000 595.3858 1786.4569 1695.8185 113.8057 -212836.9858 18319.6415 0.0000 0.0000 34435.6397 -155890.2377 298.6437 -190325.8774 -155798.7042 298.0846 13.0493 40.8377 560574.0685 -9.0895 -9.1374 PRESSURE: 5824000 -166.177 25.3152 -68.7034 25.3151 -382.936 59.3313 -68.7033 59.3313 57.3824 GPRESSURE: 5824000 -106.505 4.05177 20.6108 -0.563463 -323.241 52.3886 -169.978 101.3 46.6794 PRESSAVG: 5824000 -1.25562 -1.70112 -1.34591 -1.70115 11.3106 -4.49573 -1.34589 -4.49572 7.3988 GPRESSAVG: 5824000 -0.784331 -1.78033 -1.36066 -1.7466 10.8217 -4.14738 -1.43105 -4.38083 7.47305 TIMING: 5824000 CPU: 15252.4, 0.00256743/step Wall: 15252.4, 0.00256743/step, 2.97822 hours remaining, 208.332031 MB of memory in use. ENERGY: 5824000 584.8890 1798.9586 1708.2138 99.6908 -212176.3537 18018.9057 0.0000 0.0000 34283.7938 -155681.9020 297.3268 -189965.6959 -155588.4043 298.1702 -163.9102 -127.6891 560437.8312 5.8179 5.8368 LDB: ============= START OF LOAD BALANCING ============== 15256.3 LDB: ============== END OF LOAD BALANCING =============== 15256.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15256.3 LDB: ============= START OF LOAD BALANCING ============== 15256.6 LDB: Largest compute 5826 load 0.018513 is 15.5% of average load 0.119621 LDB: Average compute 0.001345 is 1.1% of average load 0.119621 LDB: TIME 15256.6 LOAD: AVG 0.119621 MAX 0.162335 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.305 MB LDB: TIME 15256.6 LOAD: AVG 0.119621 MAX 0.162335 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.324 MB LDB: TIME 15256.6 LOAD: AVG 0.119621 MAX 0.162335 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.324 MB LDB: ============== END OF LOAD BALANCING =============== 15256.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15256.6 PRESSURE: 5825000 35.0521 25.6324 -73.5068 25.6328 -194.776 -169.144 -73.5063 -169.146 -334.521 GPRESSURE: 5825000 88.8393 -7.09988 -84.6387 -10.5437 -152.657 -114.62 -71.9991 -164.184 -330.225 PRESSAVG: 5825000 3.19576 -8.98544 7.68288 -8.98548 29.1941 28.9327 7.68287 28.9327 -26.0056 GPRESSAVG: 5825000 2.78019 -8.8132 7.88983 -9.50628 29.4157 28.4786 7.64469 28.9781 -25.7833 TIMING: 5825000 CPU: 15255, 0.00258427/step Wall: 15255, 0.00258427/step, 2.99703 hours remaining, 209.097656 MB of memory in use. ENERGY: 5825000 625.8994 1774.1984 1709.9660 108.2402 -211878.5572 17988.0573 0.0000 0.0000 34356.3695 -155315.8264 297.9563 -189672.1960 -155225.6909 299.3378 -164.7484 -131.3476 561863.9122 2.1281 2.1375 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5825000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5825000 WRITING COORDINATES TO RESTART FILE AT STEP 5825000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5825000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5826000 -108.365 -14.6725 -78.0853 -14.6715 24.5754 -163.664 -78.0843 -163.663 -266.816 GPRESSURE: 5826000 -56.1463 -99.2637 -68.8678 -86.3315 74.237 -124.37 -110.405 -225.742 -272.458 PRESSAVG: 5826000 5.71454 -16.781 -8.83217 -16.781 24.0638 17.8982 -8.83216 17.8982 -12.2081 GPRESSAVG: 5826000 5.93579 -16.8685 -8.87895 -16.1008 23.7755 17.9843 -8.79094 17.9861 -12.4534 TIMING: 5826000 CPU: 15257.6, 0.00258387/step Wall: 15257.6, 0.00258387/step, 2.99585 hours remaining, 209.097656 MB of memory in use. ENERGY: 5826000 586.3071 1844.2705 1694.3001 105.7776 -211521.7643 17898.7751 0.0000 0.0000 34497.4070 -154894.9270 299.1794 -189392.3340 -154790.8145 299.8543 -116.8685 -84.7892 562310.7101 5.8568 5.7526 PRESSURE: 5827000 43.2547 90.418 -21.5156 90.4185 -112.595 58.6622 -21.5156 58.6618 35.8176 GPRESSURE: 5827000 67.7192 99.8519 -45.1017 132.674 -73.6058 -47.306 42.5205 32.385 66.7902 PRESSAVG: 5827000 -2.05691 -9.15895 -4.19665 -9.15896 11.2476 13.2557 -4.19665 13.2557 -6.70726 GPRESSAVG: 5827000 -2.22858 -8.54351 -3.83687 -9.33187 11.4576 12.9147 -4.24185 12.8389 -6.49675 TIMING: 5827000 CPU: 15260.2, 0.00256841/step Wall: 15260.2, 0.00256841/step, 2.97722 hours remaining, 209.097656 MB of memory in use. ENERGY: 5827000 629.1141 1798.2702 1735.0384 105.7192 -211653.0669 18056.2276 0.0000 0.0000 34413.8797 -154914.8176 298.4550 -189328.6974 -154824.1767 300.6225 -11.1743 20.3012 561456.3705 0.8278 0.9108 PRESSURE: 5828000 72.9462 -84.3124 42.2077 -84.3137 -163.147 70.0312 42.2082 70.0327 -1.99662 GPRESSURE: 5828000 137.648 -37.9923 69.9163 -56.8599 -147.079 81.2453 -23.8201 125.487 16.9136 PRESSAVG: 5828000 7.61997 -8.98968 12.1004 -8.98969 -23.3758 -9.57324 12.1004 -9.57323 5.45041 GPRESSAVG: 5828000 7.40235 -9.26899 11.9961 -9.21031 -23.5038 -8.99623 11.8786 -9.44912 5.86443 TIMING: 5828000 CPU: 15262.7, 0.00255747/step Wall: 15262.7, 0.00255747/step, 2.96382 hours remaining, 209.097656 MB of memory in use. ENERGY: 5828000 616.5769 1766.2004 1700.2943 94.8837 -212226.9853 18216.5461 0.0000 0.0000 34616.9814 -155215.5025 300.2164 -189832.4839 -155127.2524 299.6665 -30.7323 2.4939 562331.6752 -3.4351 -3.4123 LDB: ============= START OF LOAD BALANCING ============== 15266.6 LDB: ============== END OF LOAD BALANCING =============== 15266.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15266.6 LDB: ============= START OF LOAD BALANCING ============== 15266.9 LDB: Largest compute 5795 load 0.018502 is 15.5% of average load 0.119583 LDB: Average compute 0.001344 is 1.1% of average load 0.119583 LDB: TIME 15266.9 LOAD: AVG 0.119583 MAX 0.162733 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.289 MB LDB: TIME 15266.9 LOAD: AVG 0.119583 MAX 0.162733 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.289 MB LDB: TIME 15266.9 LOAD: AVG 0.119583 MAX 0.162733 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.289 MB LDB: ============== END OF LOAD BALANCING =============== 15266.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15266.9 PRESSURE: 5829000 -83.5558 -76.756 59.677 -76.7563 -240.96 148.611 59.677 148.61 -42.9465 GPRESSURE: 5829000 -102.952 -92.4122 51.1311 0.357424 -160.758 136.03 4.91182 74.5316 -4.92271 PRESSAVG: 5829000 -4.3392 2.33481 2.93649 2.33484 11.0393 6.77906 2.93649 6.77898 -15.8041 GPRESSAVG: 5829000 -4.57472 1.6403 3.34351 2.4733 11.3548 6.97173 2.73142 6.34052 -15.7615 TIMING: 5829000 CPU: 15265.3, 0.00258257/step Wall: 15265.3, 0.00258257/step, 2.99219 hours remaining, 208.382812 MB of memory in use. ENERGY: 5829000 586.5836 1790.8756 1727.1583 111.2788 -212110.2488 18046.5383 0.0000 0.0000 34548.6487 -155299.1655 299.6238 -189847.8143 -155198.3584 299.4749 -122.4874 -89.5441 561567.1732 -3.0347 -2.9938 PRESSURE: 5830000 -97.9424 98.9229 43.1243 98.9228 -76.8555 129.943 43.1251 129.943 -52.9656 GPRESSURE: 5830000 -115.305 81.5842 36.862 115.42 17.587 80.6353 -81.4552 113.183 -27.6127 PRESSAVG: 5830000 26.5904 0.960422 -5.83112 0.96043 -5.23441 15.9057 -5.83117 15.9056 -0.390009 GPRESSAVG: 5830000 26.7468 0.964619 -6.07109 0.735839 -5.26921 15.7863 -5.93215 16.4536 -0.548514 TIMING: 5830000 CPU: 15267.9, 0.00257007/step Wall: 15267.9, 0.00257007/step, 2.97699 hours remaining, 208.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5830000 615.1340 1755.6478 1698.1553 95.4754 -211890.4262 18033.6680 0.0000 0.0000 34363.1064 -155329.2393 298.0147 -189692.3457 -155235.7765 299.4961 -75.9212 -41.7768 560236.8313 6.9887 6.9764 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5830000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5830000 WRITING COORDINATES TO RESTART FILE AT STEP 5830000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5830000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5831000 173.413 243.241 -86.7798 243.242 -130.955 -65.4694 -86.7799 -65.4688 133.991 GPRESSURE: 5831000 244.329 316.603 -83.3874 220.111 -121.622 -50.5627 -83.5212 -97.1737 143.029 PRESSAVG: 5831000 0.11439 9.19915 8.76737 9.19912 -32.3677 -17.1912 8.76743 -17.1912 18.9088 GPRESSAVG: 5831000 -0.026561 9.30718 8.81832 9.21084 -32.4704 -16.7242 8.81316 -17.6209 18.9108 TIMING: 5831000 CPU: 15270.5, 0.00262125/step Wall: 15270.5, 0.00262125/step, 3.03555 hours remaining, 208.675781 MB of memory in use. ENERGY: 5831000 594.1161 1833.9189 1725.8969 96.5973 -212345.8434 18280.4069 0.0000 0.0000 34608.4290 -155206.4782 300.1422 -189814.9072 -155119.8086 299.8532 58.8164 88.5785 561391.3704 -4.4482 -4.5287 PRESSURE: 5832000 56.8157 6.42142 -55.2419 6.42027 -92.7222 -109.102 -55.2417 -109.101 -36.3686 GPRESSURE: 5832000 115.518 15.2944 -106.449 -25.3803 -52.8728 -78.7609 -27.1077 -117.95 -39.0009 PRESSAVG: 5832000 27.3371 28.7757 -12.9705 28.7757 -28.626 -12.8065 -12.9704 -12.8065 18.5355 GPRESSAVG: 5832000 27.2271 28.8954 -12.8111 28.6536 -28.5523 -13.159 -13.0593 -12.619 18.3615 TIMING: 5832000 CPU: 15273.1, 0.00258034/step Wall: 15273.1, 0.00258034/step, 2.98746 hours remaining, 208.675781 MB of memory in use. ENERGY: 5832000 647.4677 1838.2164 1735.4035 99.2069 -211968.3905 18111.4474 0.0000 0.0000 34567.0970 -154969.5517 299.7838 -189536.6487 -154878.9341 300.1220 -24.0917 7.8815 561297.3689 5.7489 5.6788 LDB: ============= START OF LOAD BALANCING ============== 15277 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 15277 LDB: =============== DONE WITH MIGRATION ================ 15277 LDB: ============= START OF LOAD BALANCING ============== 15277.2 LDB: Largest compute 5795 load 0.018407 is 15.4% of average load 0.119598 LDB: Average compute 0.001350 is 1.1% of average load 0.119598 LDB: TIME 15277.3 LOAD: AVG 0.119598 MAX 0.162127 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 210.176 MB LDB: TIME 15277.3 LOAD: AVG 0.119598 MAX 0.162127 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.176 MB LDB: TIME 15277.3 LOAD: AVG 0.119598 MAX 0.162127 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.176 MB LDB: ============== END OF LOAD BALANCING =============== 15277.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15277.3 PRESSURE: 5833000 -201.321 -31.2031 -14.5352 -31.2037 -244.52 60.2057 -14.5353 60.2039 -222.867 GPRESSURE: 5833000 -197.323 -27.0583 15.5267 -16.7772 -250.971 84.8854 -39.914 64.976 -127.037 PRESSAVG: 5833000 19.068 8.51232 12.1503 8.51237 8.92451 -22.479 12.1503 -22.4791 -8.54908 GPRESSAVG: 5833000 19.13 8.205 12.0198 8.73916 8.80411 -22.4962 12.2361 -22.3208 -8.80866 TIMING: 5833000 CPU: 15275.6, 0.00258134/step Wall: 15275.6, 0.00258134/step, 2.9879 hours remaining, 208.132812 MB of memory in use. ENERGY: 5833000 612.1478 1819.8739 1746.5208 103.8136 -211622.2386 17765.4816 0.0000 0.0000 34621.5742 -154952.8268 300.2562 -189574.4009 -154857.7789 300.8496 -222.9027 -191.7766 563024.3768 6.4811 6.3752 PRESSURE: 5834000 21.4003 34.2482 -65.9655 34.249 234.449 -101.52 -65.966 -101.522 -85.2324 GPRESSURE: 5834000 88 16.8917 -40.0908 -24.0366 244.975 -167.35 -51.5674 -42.8397 -73.4615 PRESSAVG: 5834000 21.1887 -18.5196 5.01713 -18.5196 38.3827 18.6069 5.01713 18.6069 -51.1895 GPRESSAVG: 5834000 21.4685 -18.3851 5.14453 -18.7571 38.1964 18.3824 5.06904 18.4423 -51.1264 TIMING: 5834000 CPU: 15278.2, 0.00256466/step Wall: 15278.2, 0.00256466/step, 2.96788 hours remaining, 208.167969 MB of memory in use. ENERGY: 5834000 592.4171 1810.9359 1677.5263 109.7207 -212176.8528 18172.2121 0.0000 0.0000 34407.0488 -155406.9918 298.3958 -189814.0406 -155314.9883 300.0104 56.8725 86.5045 560494.7981 2.7940 2.8462 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5835000 WRITING COORDINATES TO RESTART FILE AT STEP 5835000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5835000 -277.316 112.538 2.38607 112.538 -120.423 140.996 2.38695 140.998 -392.933 GPRESSURE: 5835000 -256.6 224.05 34.5667 -22.4156 -115.792 130.052 19.4008 136.902 -316.937 PRESSAVG: 5835000 -24.5583 5.93849 -32.6071 5.93847 15.2611 -2.13791 -32.6071 -2.13789 7.89199 GPRESSAVG: 5835000 -24.5192 5.81026 -32.2647 6.33132 15.4834 -1.71766 -32.7994 -2.06357 7.74356 TIMING: 5835000 CPU: 15280.8, 0.0026118/step Wall: 15280.8, 0.0026118/step, 3.02171 hours remaining, 208.167969 MB of memory in use. ENERGY: 5835000 628.9040 1774.4254 1713.1865 106.3248 -212311.2594 18019.1059 0.0000 0.0000 34572.9607 -155496.3521 299.8346 -190069.3128 -155404.4023 298.8397 -263.5574 -229.7765 563483.6635 -0.4684 -0.4308 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5835000 WRITING VELOCITIES TO RESTART FILE AT STEP 5835000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5836000 144.116 95.1457 -145.574 95.1457 267.948 86.4653 -145.574 86.4641 199.195 GPRESSURE: 5836000 138.956 99.5261 -152.692 133.84 344.38 202.63 -153.501 156.154 229.227 PRESSAVG: 5836000 52.0553 11.2102 -2.661 11.2101 -9.96194 11.3474 -2.66102 11.3474 -38.9727 GPRESSAVG: 5836000 52.3257 11.4858 -3.14731 11.0738 -10.0374 11.2495 -2.30339 11.2771 -39.048 TIMING: 5836000 CPU: 15283.4, 0.00257913/step Wall: 15283.4, 0.00257913/step, 2.9832 hours remaining, 208.167969 MB of memory in use. ENERGY: 5836000 572.3287 1762.1674 1732.7792 99.3254 -212754.9626 18597.4284 0.0000 0.0000 34622.7608 -155368.1726 300.2665 -189990.9334 -155275.8599 298.9280 203.7526 237.5212 561379.7471 1.0402 1.0801 LDB: ============= START OF LOAD BALANCING ============== 15287.3 LDB: ============== END OF LOAD BALANCING =============== 15287.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15287.3 LDB: ============= START OF LOAD BALANCING ============== 15287.6 LDB: Largest compute 5826 load 0.017504 is 14.6% of average load 0.119599 LDB: Average compute 0.001345 is 1.1% of average load 0.119599 LDB: TIME 15287.6 LOAD: AVG 0.119599 MAX 0.161711 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.504 MB LDB: TIME 15287.6 LOAD: AVG 0.119599 MAX 0.161711 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.707 MB LDB: TIME 15287.6 LOAD: AVG 0.119599 MAX 0.161711 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.707 MB LDB: ============== END OF LOAD BALANCING =============== 15287.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15287.6 PRESSURE: 5837000 -80.4403 -11.4428 -13.7185 -11.443 338.161 186.01 -13.719 186.01 76.6123 GPRESSURE: 5837000 6.37835 21.7916 44.7081 -12.1079 327.727 189.739 26.7378 204.911 98.9205 PRESSAVG: 5837000 -7.36257 -7.48621 -2.00569 -7.4862 2.01646 9.01123 -2.00569 9.01125 -8.34634 GPRESSAVG: 5837000 -7.46365 -7.52802 -2.13566 -7.39183 2.1047 9.5148 -1.6583 8.42946 -8.22482 TIMING: 5837000 CPU: 15286, 0.00258106/step Wall: 15286, 0.00258106/step, 2.98471 hours remaining, 208.386719 MB of memory in use. ENERGY: 5837000 567.5489 1787.0716 1717.1170 119.9154 -212460.5009 18256.9740 0.0000 0.0000 34484.9293 -155526.9448 299.0712 -190011.8741 -155435.8844 299.0637 111.4442 144.3420 559928.6221 -4.5641 -4.5279 PRESSURE: 5838000 67.0095 1.11935 69.683 1.12016 95.7575 -39.6954 69.6821 -39.6963 -5.43042 GPRESSURE: 5838000 47.7705 71.6377 45.5236 48.5546 195.091 63.4883 162.863 -37.6269 20.7748 PRESSAVG: 5838000 21.1608 -10.1722 -1.2274 -10.1721 44.305 14.0014 -1.22737 14.0014 -50.6566 GPRESSAVG: 5838000 21.0283 -10.4461 -0.873333 -9.79067 44.1832 13.7295 -1.73472 14.5281 -50.4229 TIMING: 5838000 CPU: 15288.5, 0.00256429/step Wall: 15288.5, 0.00256429/step, 2.9646 hours remaining, 208.847656 MB of memory in use. ENERGY: 5838000 623.0163 1782.6099 1743.0986 100.6156 -212481.1575 18377.2086 0.0000 0.0000 34607.7425 -155246.8660 300.1363 -189854.6084 -155154.7337 299.4614 52.4455 87.8787 560799.8515 4.9364 4.9295 PRESSURE: 5839000 -15.1256 -96.5472 -23.337 -96.5502 -195.262 -47.3252 -23.3372 -47.3252 -137.798 GPRESSURE: 5839000 31.8511 -132.83 -77.7597 -140.025 -157.977 -54.5056 118.047 -68.0978 -132.505 PRESSAVG: 5839000 -17.5884 0.975466 -15.3376 0.975452 19.8057 11.0039 -15.3376 11.0039 3.63618 GPRESSAVG: 5839000 -17.4756 0.834048 -15.7594 0.500946 19.622 10.9261 -14.8984 10.7943 3.65309 TIMING: 5839000 CPU: 15291.1, 0.00255886/step Wall: 15291.1, 0.00255886/step, 2.95762 hours remaining, 208.863281 MB of memory in use. ENERGY: 5839000 634.5658 1833.7262 1720.9362 106.4688 -211810.5286 18013.0859 0.0000 0.0000 34496.3153 -155005.4305 299.1699 -189501.7458 -154914.3940 299.8608 -116.0620 -86.2103 561715.5092 1.9512 1.9332 PRESSURE: 5840000 -30.1837 -138.914 116.693 -138.915 -24.3985 94.8423 116.694 94.8413 145.182 GPRESSURE: 5840000 18.7589 -70.1902 60.8384 -167.947 2.27698 47.182 143.435 144.871 180.036 PRESSAVG: 5840000 -7.74495 -27.1971 10.3827 -27.1971 14.9468 10.7247 10.3827 10.7247 -0.00996538 GPRESSAVG: 5840000 -7.86879 -27.1083 10.5136 -27.048 15.093 10.9743 10.0961 10.2737 -0.137758 TIMING: 5840000 CPU: 15293.7, 0.00257231/step Wall: 15293.7, 0.00257231/step, 2.97245 hours remaining, 208.863281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5840000 568.8009 1752.1709 1729.1261 105.8725 -212390.3239 18174.0538 0.0000 0.0000 34672.7568 -155387.5429 300.7001 -190060.2997 -155288.0438 298.9031 30.1998 67.0239 562879.9203 2.3973 2.3621 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5840000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5840000 WRITING COORDINATES TO RESTART FILE AT STEP 5840000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5840000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 15297.6 LDB: ============== END OF LOAD BALANCING =============== 15297.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15297.6 LDB: ============= START OF LOAD BALANCING ============== 15297.9 LDB: Largest compute 5795 load 0.017921 is 15.0% of average load 0.119534 LDB: Average compute 0.001348 is 1.1% of average load 0.119534 LDB: TIME 15297.9 LOAD: AVG 0.119534 MAX 0.161227 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.035 MB LDB: TIME 15297.9 LOAD: AVG 0.119534 MAX 0.161227 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.238 MB LDB: TIME 15297.9 LOAD: AVG 0.119534 MAX 0.161227 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.238 MB LDB: ============== END OF LOAD BALANCING =============== 15297.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15297.9 PRESSURE: 5841000 -3.71542 -74.4067 127.767 -74.4069 -60.5714 -54.7542 127.766 -54.7535 -90.7151 GPRESSURE: 5841000 6.22591 -138.739 52.6329 -6.50416 -22.8813 -36.0817 227.378 -66.8848 -47.3907 PRESSAVG: 5841000 -20.0654 30.11 21.4006 30.1101 20.9321 16.6217 21.4006 16.6217 -35.8391 GPRESSAVG: 5841000 -19.9383 30.1245 21.5962 30.3991 20.8457 16.7823 21.5369 17.112 -35.9105 TIMING: 5841000 CPU: 15296.3, 0.00259696/step Wall: 15296.3, 0.00259696/step, 3.00021 hours remaining, 208.429688 MB of memory in use. ENERGY: 5841000 563.2397 1762.2846 1730.0509 100.6609 -212202.4193 18202.0109 0.0000 0.0000 34622.1671 -155222.0053 300.2614 -189844.1724 -155134.6891 299.5250 -51.6673 -21.3487 563576.7778 -11.6575 -11.6677 PRESSURE: 5842000 -178.602 -18.2707 -12.4032 -18.2712 -177.928 -6.85149 -12.4031 -6.85095 54.1918 GPRESSURE: 5842000 -159.349 -10.0738 -27.4731 65.6499 -125.394 -1.30219 6.7885 30.4309 77.9595 PRESSAVG: 5842000 -7.46844 3.88474 2.49287 3.88471 -6.92385 -9.53829 2.49287 -9.53831 22.1616 GPRESSAVG: 5842000 -7.26417 4.24554 2.46915 3.41039 -6.68781 -9.4038 2.11968 -9.76964 21.9249 TIMING: 5842000 CPU: 15298.8, 0.00257078/step Wall: 15298.8, 0.00257078/step, 2.96925 hours remaining, 208.429688 MB of memory in use. ENERGY: 5842000 582.2095 1802.1611 1733.5245 103.4647 -211870.6776 17914.8014 0.0000 0.0000 34507.2626 -155227.2538 299.2649 -189734.5164 -155123.9981 299.4849 -100.7794 -68.9279 561346.0044 2.5898 2.6577 PRESSURE: 5843000 -21.2834 -99.0404 -7.21961 -99.0399 -106.339 147.774 -7.22001 147.774 -82.3292 GPRESSURE: 5843000 14.2081 -137.768 6.14417 -36.7433 -87.6289 131.224 -17.7875 227.234 -31.6988 PRESSAVG: 5843000 12.7028 12.2674 40.2243 12.2674 1.17267 -16.6441 40.2243 -16.6441 -11.7159 GPRESSAVG: 5843000 12.7435 11.62 40.1123 12.3008 1.18761 -16.9166 40.6482 -16.3388 -11.3842 TIMING: 5843000 CPU: 15301.4, 0.00256921/step Wall: 15301.4, 0.00256921/step, 2.96672 hours remaining, 208.632812 MB of memory in use. ENERGY: 5843000 569.3202 1733.1284 1709.8611 93.9703 -212094.4717 18031.8135 0.0000 0.0000 34737.3849 -155218.9932 301.2606 -189956.3782 -155128.9821 299.3378 -69.9839 -35.0398 561226.4905 0.7198 0.8490 PRESSURE: 5844000 -1.19837 31.9371 -27.2684 31.9377 -74.1099 -15.7491 -27.2692 -15.7496 31.2746 GPRESSURE: 5844000 48.9992 18.9465 -100.203 -13.3381 31.0138 -177.897 51.0514 51.3526 -30.6791 PRESSAVG: 5844000 7.16077 -5.44992 47.7527 -5.44992 9.78021 28.4032 47.7527 28.4032 -34.6494 GPRESSAVG: 5844000 7.13361 -5.2487 47.8503 -5.17403 10.2263 28.2702 47.1177 28.1533 -34.8 TIMING: 5844000 CPU: 15304, 0.00256314/step Wall: 15304, 0.00256314/step, 2.959 hours remaining, 208.632812 MB of memory in use. ENERGY: 5844000 621.0459 1806.5770 1744.0971 117.3919 -212471.0082 18160.2733 0.0000 0.0000 34447.1477 -155574.4754 298.7435 -190021.6231 -155487.4290 299.2362 -14.6779 16.4447 560924.1159 -5.9028 -5.8134 LDB: ============= START OF LOAD BALANCING ============== 15307.9 LDB: ============== END OF LOAD BALANCING =============== 15307.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15307.9 LDB: ============= START OF LOAD BALANCING ============== 15308.2 LDB: Largest compute 5795 load 0.017809 is 14.9% of average load 0.119632 LDB: Average compute 0.001342 is 1.1% of average load 0.119632 LDB: TIME 15308.2 LOAD: AVG 0.119632 MAX 0.16366 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.043 MB LDB: TIME 15308.2 LOAD: AVG 0.119632 MAX 0.16366 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.246 MB LDB: TIME 15308.2 LOAD: AVG 0.119632 MAX 0.16366 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.246 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15308.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15308.2 PRESSURE: 5845000 -172.681 177.469 -68.7451 177.467 -8.97148 75.5156 -68.7445 75.514 -127.441 GPRESSURE: 5845000 -116.208 225.43 -119.406 92.3203 6.84085 109.709 -50.2874 90.9069 -94.3029 PRESSAVG: 5845000 20.3364 9.61879 -32.069 9.61881 36.4438 -25.2722 -32.069 -25.2722 -62.2372 GPRESSAVG: 5845000 20.1501 9.91561 -32.0881 9.49164 36.171 -25.1781 -31.539 -25.6027 -61.9515 TIMING: 5845000 CPU: 15306.6, 0.00258225/step Wall: 15306.6, 0.00258225/step, 2.98035 hours remaining, 209.195312 MB of memory in use. ENERGY: 5845000 593.5047 1813.3133 1711.8999 99.4345 -212436.5623 18042.3651 0.0000 0.0000 34658.6590 -155517.3857 300.5779 -190176.0448 -155428.0171 298.3538 -103.0312 -67.8900 561101.7024 -1.8190 -1.8768 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5845000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5845000 WRITING COORDINATES TO RESTART FILE AT STEP 5845000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5845000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5846000 12.958 79.0973 51.2744 79.0971 -306.159 109.533 51.2745 109.533 -249.818 GPRESSURE: 5846000 57.5278 57.6979 49.2882 70.287 -263.207 110.318 158.016 191.958 -238.804 PRESSAVG: 5846000 10.9533 13.5654 5.06837 13.5654 -1.34379 13.7927 5.06837 13.7926 2.44473 GPRESSAVG: 5846000 10.8983 13.7385 4.73755 13.4881 -0.928366 13.7088 5.44745 14.2307 2.03078 TIMING: 5846000 CPU: 15309.2, 0.00262764/step Wall: 15309.2, 0.00262764/step, 3.03201 hours remaining, 209.464844 MB of memory in use. ENERGY: 5846000 600.7274 1821.1961 1715.1311 107.8798 -212115.7087 17948.8782 0.0000 0.0000 34615.5228 -155306.3733 300.2038 -189921.8960 -155211.7248 299.2629 -181.0064 -148.1609 562625.5053 4.0181 4.0003 PRESSURE: 5847000 -331.444 -49.4635 44.9885 -49.4633 -69.5252 -155.966 44.9888 -155.966 9.64709 GPRESSURE: 5847000 -271.772 6.37832 -45.0653 1.56796 -28.4035 -108.827 51.6031 -213.858 0.982157 PRESSAVG: 5847000 -20.4868 -34.3025 -4.78401 -34.3025 -8.96565 -0.610835 -4.78396 -0.610872 16.3542 GPRESSAVG: 5847000 -20.5781 -34.422 -3.84512 -34.4465 -9.17638 -0.930094 -4.93302 -0.56089 16.5941 TIMING: 5847000 CPU: 15311.8, 0.00256854/step Wall: 15311.8, 0.00256854/step, 2.9631 hours remaining, 209.464844 MB of memory in use. ENERGY: 5847000 562.1652 1798.3060 1707.4540 90.7836 -211767.8820 18090.6068 0.0000 0.0000 34159.0065 -155359.5600 296.2446 -189518.5665 -155269.4332 298.6588 -130.4408 -99.7311 564762.4030 -4.3661 -4.3868 PRESSURE: 5848000 -208.734 -22.6222 97.3229 -22.6219 -386.297 -123.693 97.3226 -123.691 226.964 GPRESSURE: 5848000 -152.92 -45.44 17.7371 -73.8835 -343.946 -107.642 113.519 -209.02 235.339 PRESSAVG: 5848000 38.436 -0.537273 -20.657 -0.537275 46.7315 -13.8543 -20.657 -13.8542 -81.16 GPRESSAVG: 5848000 39.0103 -0.793158 -21.0445 -0.282468 46.6538 -13.3926 -20.9376 -14.0089 -81.3012 TIMING: 5848000 CPU: 15314.3, 0.00256822/step Wall: 15314.3, 0.00256822/step, 2.96202 hours remaining, 209.464844 MB of memory in use. ENERGY: 5848000 627.8725 1735.4814 1731.2747 115.6169 -212211.2912 18184.5829 0.0000 0.0000 34559.3097 -155257.1532 299.7163 -189816.4629 -155160.5031 299.4393 -122.6887 -87.1757 562128.7917 1.3358 1.4543 LDB: ============= START OF LOAD BALANCING ============== 15318.2 LDB: ============== END OF LOAD BALANCING =============== 15318.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15318.2 LDB: ============= START OF LOAD BALANCING ============== 15318.5 LDB: Largest compute 5826 load 0.018565 is 15.5% of average load 0.119643 LDB: Average compute 0.001348 is 1.1% of average load 0.119643 LDB: TIME 15318.5 LOAD: AVG 0.119643 MAX 0.162105 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.328 MB LDB: TIME 15318.5 LOAD: AVG 0.119643 MAX 0.162105 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.352 MB LDB: TIME 15318.5 LOAD: AVG 0.119643 MAX 0.162105 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.352 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15318.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15318.5 PRESSURE: 5849000 -98.0615 8.75658 -30.4432 8.75655 140.736 -138.978 -30.4448 -138.977 67.9921 GPRESSURE: 5849000 -14.965 22.8219 31.0492 -1.67174 111.659 -69.6821 -122.021 -194.014 109.898 PRESSAVG: 5849000 -67.3762 14.0726 -12.9857 14.0726 36.8074 -22.0656 -12.9857 -22.0656 26.5824 GPRESSAVG: 5849000 -67.4352 14.0071 -12.7228 14.4305 36.622 -21.8399 -13.012 -22.6507 26.5734 TIMING: 5849000 CPU: 15316.9, 0.00257287/step Wall: 15316.9, 0.00257287/step, 2.96666 hours remaining, 207.375000 MB of memory in use. ENERGY: 5849000 604.6192 1747.9893 1707.9589 114.0077 -212519.1440 18560.2244 0.0000 0.0000 34553.0339 -155231.3106 299.6618 -189784.3446 -155131.8706 299.6215 36.8889 68.8640 562627.8401 -1.3288 -1.4133 PRESSURE: 5850000 34.0607 102.654 80.0721 102.654 126.739 -123.829 80.0732 -123.831 -63.0099 GPRESSURE: 5850000 80.625 57.5436 123.376 113.606 161.825 -60.8955 37.7654 -81.3449 -50.2093 PRESSAVG: 5850000 -1.31923 -25.54 2.16951 -25.54 2.70525 -5.94795 2.16952 -5.94798 4.61405 GPRESSAVG: 5850000 -1.19778 -25.4502 1.70259 -25.677 2.73527 -6.50281 2.25812 -5.02714 4.59733 TIMING: 5850000 CPU: 15319.5, 0.00257027/step Wall: 15319.5, 0.00257027/step, 2.96295 hours remaining, 207.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5850000 543.0434 1877.2574 1719.4359 85.7285 -212536.6700 18375.1175 0.0000 0.0000 34656.9789 -155279.1084 300.5633 -189936.0873 -155185.1150 299.3978 32.5966 64.0804 563370.0695 2.0000 2.0449 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5850000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5850000 WRITING COORDINATES TO RESTART FILE AT STEP 5850000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5850000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5851000 -134.948 102.914 -29.9586 102.914 -136.309 18.0991 -29.9572 18.0997 -53.7587 GPRESSURE: 5851000 -59.0307 137.122 9.73732 30.7198 -70.5867 -3.7779 7.82653 44.2074 -86.3974 PRESSAVG: 5851000 -26.2757 -11.625 -2.88811 -11.625 18.0918 12.8404 -2.88812 12.8404 -9.50822 GPRESSAVG: 5851000 -26.3736 -11.8398 -2.69215 -11.9391 18.2392 12.785 -2.94428 12.4692 -9.57471 TIMING: 5851000 CPU: 15322.1, 0.00258936/step Wall: 15322.1, 0.00258936/step, 2.98423 hours remaining, 207.394531 MB of memory in use. ENERGY: 5851000 599.3678 1781.8110 1719.5277 97.2291 -212182.8570 18106.0712 0.0000 0.0000 34492.5978 -155386.2523 299.1377 -189878.8501 -155297.2521 299.1216 -108.3385 -72.0049 562923.2100 -5.8974 -5.9030 PRESSURE: 5852000 -69.26 -53.5025 -23.4791 -53.5035 -81.9016 -70.7716 -23.4796 -70.7706 -86.1627 GPRESSURE: 5852000 -57.7933 -100.099 -8.41099 -76.1591 -22.633 -23.7645 -31.2269 -30.4696 -64.8194 PRESSAVG: 5852000 8.96072 38.0643 -13.4964 38.0643 8.65773 0.243491 -13.4964 0.243513 -5.22049 GPRESSAVG: 5852000 8.80509 38.6265 -13.6998 38.1859 8.67014 0.086448 -13.6244 0.829114 -5.28728 TIMING: 5852000 CPU: 15324.6, 0.00256353/step Wall: 15324.6, 0.00256353/step, 2.95376 hours remaining, 207.394531 MB of memory in use. ENERGY: 5852000 602.0050 1770.4400 1713.9857 99.9115 -211703.9224 18120.8112 0.0000 0.0000 34460.4876 -154936.2814 298.8592 -189396.7690 -154848.1797 299.3998 -79.1081 -48.4152 563277.2858 4.1327 4.0627 LDB: ============= START OF LOAD BALANCING ============== 15328.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 15328.5 LDB: =============== DONE WITH MIGRATION ================ 15328.5 LDB: ============= START OF LOAD BALANCING ============== 15328.8 LDB: Largest compute 5826 load 0.018869 is 15.8% of average load 0.119580 LDB: Average compute 0.001352 is 1.1% of average load 0.119580 LDB: TIME 15328.8 LOAD: AVG 0.11958 MAX 0.161958 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.559 MB LDB: TIME 15328.8 LOAD: AVG 0.11958 MAX 0.161958 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.562 MB LDB: TIME 15328.8 LOAD: AVG 0.11958 MAX 0.161958 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.562 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15328.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15328.8 PRESSURE: 5853000 -24.8208 187.024 36.9368 187.023 -115.432 60.985 36.937 60.9852 -469.399 GPRESSURE: 5853000 21.6408 138.616 -12.1781 280.655 -83.3434 2.67732 29.1591 210.352 -453.34 PRESSAVG: 5853000 11.5163 13.7263 7.48067 13.7263 22.9982 -5.73509 7.48066 -5.73507 -23.7355 GPRESSAVG: 5853000 11.6374 13.7023 7.3381 13.9902 23.0255 -5.59303 7.59049 -6.37585 -23.9129 TIMING: 5853000 CPU: 15327.2, 0.00257377/step Wall: 15327.2, 0.00257377/step, 2.96484 hours remaining, 208.496094 MB of memory in use. ENERGY: 5853000 633.4358 1850.3657 1703.3477 102.3529 -212045.0146 18069.3355 0.0000 0.0000 34476.5479 -155209.6291 298.9985 -189686.1770 -155117.0784 300.0545 -203.2172 -171.6808 563778.6342 3.5930 3.5833 PRESSURE: 5854000 147.717 170.07 2.20406 170.069 212.23 6.04196 2.2047 6.04219 193.355 GPRESSURE: 5854000 192.609 176.893 -117.173 148.339 251.484 -55.2173 -45.6409 6.40963 202.764 PRESSAVG: 5854000 -10.7941 26.8976 -25.405 26.8976 -20.9903 -22.5239 -25.4051 -22.5239 31.3044 GPRESSAVG: 5854000 -10.67 26.8908 -25.2337 26.8419 -21.3581 -22.8166 -25.229 -22.4313 31.5998 TIMING: 5854000 CPU: 15329.8, 0.0025739/step Wall: 15329.8, 0.0025739/step, 2.96428 hours remaining, 208.496094 MB of memory in use. ENERGY: 5854000 602.5359 1816.3263 1737.4416 120.4656 -212489.2546 18400.8735 0.0000 0.0000 34620.6121 -155190.9996 300.2479 -189811.6117 -155096.9009 300.0389 184.4341 215.6190 559473.3569 -0.1600 -0.1427 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5855000 WRITING COORDINATES TO RESTART FILE AT STEP 5855000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5855000 42.1605 -2.40756 26.8914 -2.40782 -267.015 65.0656 26.8912 65.0659 -170.012 GPRESSURE: 5855000 32.2643 -16.5997 -37.5039 -13.2544 -221.002 66.5487 28.0247 80.8287 -121.953 PRESSAVG: 5855000 47.6696 -7.40207 -8.30484 -7.40205 -33.3542 21.4703 -8.30481 21.4703 -8.49377 GPRESSAVG: 5855000 47.3659 -7.27644 -7.84069 -7.63939 -32.976 21.7975 -8.20077 21.4378 -8.53188 TIMING: 5855000 CPU: 15332.4, 0.00264237/step Wall: 15332.4, 0.00264237/step, 3.04239 hours remaining, 208.699219 MB of memory in use. ENERGY: 5855000 623.4208 1736.8502 1719.9166 105.9861 -211542.6625 17905.3114 0.0000 0.0000 34501.8590 -154949.3184 299.2180 -189451.1774 -154866.3104 299.6913 -131.6222 -103.5637 562136.1232 1.9405 1.9527 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5855000 WRITING VELOCITIES TO RESTART FILE AT STEP 5855000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5856000 -81.2414 -94.2502 -56.1228 -94.2498 -106.379 219.33 -56.1213 219.33 161.49 GPRESSURE: 5856000 -45.0672 -2.09351 86.1585 -171.194 -76.7959 116.987 -118.42 272.113 192.182 PRESSAVG: 5856000 11.119 14.5609 -24.8517 14.5609 4.45717 4.67501 -24.8517 4.67501 -10.1839 GPRESSAVG: 5856000 11.3424 14.777 -25.5098 14.5219 4.43085 4.31291 -24.8107 4.93787 -10.481 TIMING: 5856000 CPU: 15335, 0.00257832/step Wall: 15335, 0.00257832/step, 2.96793 hours remaining, 208.699219 MB of memory in use. ENERGY: 5856000 646.7311 1806.1827 1720.4848 109.5521 -212477.6205 18341.5765 0.0000 0.0000 34412.9080 -155440.1853 298.4466 -189853.0933 -155352.7653 299.5876 -8.7101 23.4395 560566.5982 1.7974 1.7641 LDB: ============= START OF LOAD BALANCING ============== 15338.9 LDB: ============== END OF LOAD BALANCING =============== 15338.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15338.9 LDB: ============= START OF LOAD BALANCING ============== 15339.2 LDB: Largest compute 5826 load 0.018818 is 15.7% of average load 0.119605 LDB: Average compute 0.001357 is 1.1% of average load 0.119605 LDB: TIME 15339.2 LOAD: AVG 0.119605 MAX 0.161122 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.035 MB LDB: TIME 15339.2 LOAD: AVG 0.119605 MAX 0.161122 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.113 MB LDB: TIME 15339.2 LOAD: AVG 0.119605 MAX 0.161122 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.113 MB LDB: ============== END OF LOAD BALANCING =============== 15339.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15339.2 PRESSURE: 5857000 -8.11857 -65.5233 22.9052 -65.5227 54.9214 -68.5653 22.9066 -68.5651 -50.1135 GPRESSURE: 5857000 20.0809 -61.7453 94.4217 -48.2893 109.212 -111.896 39.7038 26.1298 -17.7742 PRESSAVG: 5857000 -4.76358 -9.57739 -29.1156 -9.57735 15.1767 8.53845 -29.1156 8.5385 -19.6779 GPRESSAVG: 5857000 -5.01263 -9.63394 -28.7776 -9.25366 15.416 9.0164 -29.0589 7.9169 -19.6871 TIMING: 5857000 CPU: 15337.6, 0.0025831/step Wall: 15337.6, 0.0025831/step, 2.97272 hours remaining, 209.281250 MB of memory in use. ENERGY: 5857000 605.7445 1852.7689 1699.2864 102.7272 -212435.5371 18422.9274 0.0000 0.0000 34535.6289 -155216.4538 299.5109 -189752.0827 -155127.7222 299.7340 -1.1036 37.1730 561729.0403 -3.0883 -3.0946 PRESSURE: 5858000 293.256 -118.202 -4.29228 -118.203 173.801 -87.2337 -4.2919 -87.2337 85.872 GPRESSURE: 5858000 301.637 -118.278 -109.615 -131.951 237.529 -42.1381 -16.5492 -76.4783 104.676 PRESSAVG: 5858000 -10.5462 33.1046 -23.2607 33.1046 13.868 20.9745 -23.2607 20.9745 -4.63411 GPRESSAVG: 5858000 -10.492 33.6478 -23.3374 32.7909 13.9657 20.8303 -23.1606 21.0466 -4.55705 TIMING: 5858000 CPU: 15340.1, 0.00257/step Wall: 15340.1, 0.00257/step, 2.95693 hours remaining, 209.281250 MB of memory in use. ENERGY: 5858000 587.0357 1790.8584 1747.2708 114.1778 -212760.4094 18709.5986 0.0000 0.0000 34588.6977 -155222.7703 299.9711 -189811.4680 -155132.3882 299.6100 184.3097 214.6139 562232.6231 -0.4375 -0.3611 PRESSURE: 5859000 252.473 12.0659 -36.433 12.065 14.802 67.706 -36.4341 67.7065 104.933 GPRESSURE: 5859000 255.267 -56.4244 -4.39404 61.7078 72.7132 94.2663 -91.8544 32.295 145.739 PRESSAVG: 5859000 -25.2937 -14.3669 -1.8572 -14.3669 8.3209 -2.81724 -1.85714 -2.81723 27.5668 GPRESSAVG: 5859000 -25.3443 -14.6763 -2.22856 -13.8617 8.43001 -3.40663 -1.94806 -1.6088 27.4526 TIMING: 5859000 CPU: 15342.7, 0.00256246/step Wall: 15342.7, 0.00256246/step, 2.94754 hours remaining, 209.281250 MB of memory in use. ENERGY: 5859000 591.6545 1750.4977 1731.7557 97.7322 -212574.7850 18570.6934 0.0000 0.0000 34614.5156 -155217.9360 300.1950 -189832.4515 -155124.7393 299.9625 124.0693 157.9067 562002.1636 3.5313 3.5128 PRESSURE: 5860000 51.4798 -120.341 50.1596 -120.341 -95.4369 -82.5929 50.1596 -82.5947 559.803 GPRESSURE: 5860000 98.2598 -117.455 85.34 -110.936 -43.9762 -74.8867 51.1717 -88.0771 575.658 PRESSAVG: 5860000 6.31655 -27.6049 -29.2756 -27.6049 -7.26292 8.08666 -29.2756 8.08674 -12.6482 GPRESSAVG: 5860000 6.6633 -27.8937 -29.4096 -27.6662 -7.38554 8.51892 -28.875 7.34452 -13.014 TIMING: 5860000 CPU: 15345.3, 0.0025664/step Wall: 15345.3, 0.0025664/step, 2.95136 hours remaining, 209.281250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5860000 605.4568 1824.3648 1702.1593 92.6687 -212218.7764 18511.6921 0.0000 0.0000 34400.2389 -155082.1958 298.3367 -189482.4347 -154993.9745 299.6043 171.9486 209.9804 560858.7655 -4.5315 -4.5787 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5860000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5860000 WRITING COORDINATES TO RESTART FILE AT STEP 5860000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5860000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 15349.3 LDB: ============== END OF LOAD BALANCING =============== 15349.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15349.3 LDB: ============= START OF LOAD BALANCING ============== 15349.5 LDB: Largest compute 5826 load 0.019971 is 16.7% of average load 0.119686 LDB: Average compute 0.001351 is 1.1% of average load 0.119686 LDB: TIME 15349.5 LOAD: AVG 0.119686 MAX 0.160927 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 210.332 MB LDB: TIME 15349.5 LOAD: AVG 0.119686 MAX 0.160927 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.398 MB LDB: TIME 15349.5 LOAD: AVG 0.119686 MAX 0.160927 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.398 MB LDB: ============== END OF LOAD BALANCING =============== 15349.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15349.5 PRESSURE: 5861000 -59.2352 149.66 -58.4835 149.66 -192.051 60.7224 -58.4833 60.7234 -62.7987 GPRESSURE: 5861000 -75.6214 172.829 -31.3308 181.793 -88.0625 136.889 -23.205 66.3016 -53.6583 PRESSAVG: 5861000 6.11984 -21.1327 -27.842 -21.1326 18.1086 34.1655 -27.8421 34.1656 8.15215 GPRESSAVG: 5861000 5.9797 -20.6752 -26.8096 -21.5075 17.9582 33.841 -28.3856 34.559 8.18016 TIMING: 5861000 CPU: 15347.9, 0.00264664/step Wall: 15347.9, 0.00264664/step, 3.0429 hours remaining, 208.769531 MB of memory in use. ENERGY: 5861000 611.7838 1787.7189 1713.5135 100.3737 -211167.8614 17816.7431 0.0000 0.0000 34585.5828 -154552.1457 299.9441 -189137.7284 -154462.5512 300.1877 -104.6949 -72.4474 563237.8677 10.7935 10.7060 PRESSURE: 5862000 -176.34 49.6494 -62.0759 49.65 69.1646 -146.215 -62.0752 -146.214 121.208 GPRESSURE: 5862000 -126.039 76.0144 -96.2247 71.021 91.9011 -120.108 -119.233 -146.083 146.648 PRESSAVG: 5862000 -21.2535 -2.16793 -16.9823 -2.16793 -12.4521 -8.09367 -16.9823 -8.09369 33.1754 GPRESSAVG: 5862000 -21.4448 -2.51512 -17.357 -1.6069 -12.4656 -8.09712 -16.9942 -7.65185 33.2936 TIMING: 5862000 CPU: 15350.5, 0.00257675/step Wall: 15350.5, 0.00257675/step, 2.96183 hours remaining, 208.972656 MB of memory in use. ENERGY: 5862000 610.4511 1830.4043 1716.5260 99.6891 -211837.3256 18073.8961 0.0000 0.0000 34681.1250 -154825.2341 300.7727 -189506.3591 -154728.1506 300.9798 4.6776 37.5033 560212.2546 -0.1767 -0.2056 PRESSURE: 5863000 160.961 -41.2435 -48.0942 -41.2449 154.045 -47.2562 -48.0949 -47.2553 -53.192 GPRESSURE: 5863000 215.171 -59.0635 -25.7856 -20.4949 145.711 -76.4887 -52.6096 -55.2092 -6.62356 PRESSAVG: 5863000 -5.5849 8.69226 2.36097 8.69226 -0.832855 -18.6488 2.36095 -18.6488 5.09634 GPRESSAVG: 5863000 -5.51739 9.19979 1.9752 7.98558 -0.8653 -17.8432 2.42751 -19.2029 5.00127 TIMING: 5863000 CPU: 15353.1, 0.00256892/step Wall: 15353.1, 0.00256892/step, 2.95212 hours remaining, 208.972656 MB of memory in use. ENERGY: 5863000 602.2434 1769.0443 1717.1542 104.5700 -212678.5675 18470.9110 0.0000 0.0000 34880.3527 -155134.2919 302.5005 -190014.6446 -155042.5052 300.9499 87.2712 118.0860 561126.7424 -0.4405 -0.4605 PRESSURE: 5864000 130.757 -93.3758 6.63984 -93.3757 -171.642 81.7285 6.64094 81.7273 -50.9114 GPRESSURE: 5864000 175.596 -176.392 -25.7951 5.96955 -151.444 15.9111 9.37296 60.6942 -23.7884 PRESSAVG: 5864000 32.8898 13.6331 6.16671 13.6331 -24.5404 13.4551 6.1667 13.4551 -11.1239 GPRESSAVG: 5864000 32.7131 13.3785 6.13597 13.6179 -24.5282 13.1596 6.3358 13.1167 -10.8513 TIMING: 5864000 CPU: 15355.6, 0.00256359/step Wall: 15355.6, 0.00256359/step, 2.94528 hours remaining, 208.972656 MB of memory in use. ENERGY: 5864000 609.4594 1838.3094 1720.3248 116.9670 -212193.2077 18096.7419 0.0000 0.0000 34662.2567 -155149.1484 300.6091 -189811.4052 -155054.9310 299.5873 -30.5988 0.1212 560854.0089 -0.9248 -0.8888 LDB: ============= START OF LOAD BALANCING ============== 15359.5 LDB: ============== END OF LOAD BALANCING =============== 15359.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15359.5 LDB: ============= START OF LOAD BALANCING ============== 15359.8 LDB: Largest compute 5826 load 0.021583 is 18.1% of average load 0.119519 LDB: Average compute 0.001356 is 1.1% of average load 0.119519 LDB: TIME 15359.8 LOAD: AVG 0.119519 MAX 0.160356 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.328 MB LDB: TIME 15359.8 LOAD: AVG 0.119519 MAX 0.160356 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.406 MB LDB: TIME 15359.8 LOAD: AVG 0.119519 MAX 0.160356 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.406 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15359.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15359.8 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5865000 WRITING COORDINATES TO RESTART FILE AT STEP 5865000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5865000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5865000 12.6007 -28.7287 -138.586 -28.7271 -150.432 54.2293 -138.586 54.2303 -93.9163 GPRESSURE: 5865000 37.0802 15.4681 -99.6049 -61.2996 -93.3008 52.7469 -83.4828 99.3445 -86.4366 PRESSAVG: 5865000 31.0115 10.4045 5.38188 10.4045 -29.2007 -20.7468 5.38185 -20.7468 7.30577 GPRESSAVG: 5865000 31.2661 10.4863 5.70369 10.4858 -28.9372 -20.6017 5.6522 -20.6056 7.15993 TIMING: 5865000 CPU: 15358.4, 0.00274675/step Wall: 15358.4, 0.00274675/step, 3.15495 hours remaining, 208.964844 MB of memory in use. ENERGY: 5865000 622.9986 1764.6635 1723.1181 98.2306 -211705.5691 18007.5371 0.0000 0.0000 34529.3389 -154959.6823 299.4563 -189489.0212 -154863.4650 299.9423 -77.2493 -47.5524 562960.7325 3.0388 3.1630 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5865000 PRESSURE: 5866000 60.1301 -9.99368 15.7408 -9.99355 2.7822 -120.878 15.7413 -120.877 19.392 GPRESSURE: 5866000 87.8217 -32.0676 -15.1874 -74.2363 94.6738 -72.1087 16.0094 -105.623 9.10003 PRESSAVG: 5866000 44.8773 -13.0742 13.6396 -13.0742 10.846 -5.33501 13.6396 -5.33504 -41.7961 GPRESSAVG: 5866000 44.8161 -13.2942 13.5408 -12.816 10.7603 -5.36903 13.4821 -5.44372 -41.614 TIMING: 5866000 CPU: 15360.9, 0.00257452/step Wall: 15360.9, 0.00257452/step, 2.95641 hours remaining, 209.238281 MB of memory in use. ENERGY: 5866000 619.3923 1821.0001 1704.5233 103.4301 -211895.9865 18195.1700 0.0000 0.0000 34615.9085 -154836.5621 300.2071 -189452.4706 -154747.2480 300.4599 27.4348 63.8652 562851.7150 4.6424 4.6541 PRESSURE: 5867000 173.637 -28.1598 20.9399 -28.1595 -158.344 91.2863 20.9393 91.2852 105.212 GPRESSURE: 5867000 178.081 -100.3 70.0833 28.9885 -51.6235 22.9656 -6.40981 144.416 85.9071 PRESSAVG: 5867000 15.0011 -7.69552 -4.00464 -7.6955 12.6643 -14.0331 -4.00467 -14.0331 -16.6631 GPRESSAVG: 5867000 14.8637 -7.47473 -4.43191 -8.02667 12.5709 -13.8438 -3.46379 -13.887 -16.5787 TIMING: 5867000 CPU: 15363.5, 0.00257178/step Wall: 15363.5, 0.00257178/step, 2.95255 hours remaining, 209.238281 MB of memory in use. ENERGY: 5867000 617.7635 1875.5077 1706.8866 109.3608 -211875.6218 18173.4836 0.0000 0.0000 34424.9689 -154967.6506 298.5512 -189392.6196 -154879.2161 300.3728 40.1685 70.7884 561925.0838 3.6674 3.6187 PRESSURE: 5868000 -135.434 9.95374 208.736 9.95264 -153.944 -40.2258 208.736 -40.2253 -162.546 GPRESSURE: 5868000 -102.644 30.2648 196.636 127.805 -108.608 29.4559 164.95 -61.0249 -140.122 PRESSAVG: 5868000 -11.2309 22.3355 -17.8283 22.3356 10.2112 -14.5066 -17.8283 -14.5066 3.92323 GPRESSAVG: 5868000 -11.1821 22.0766 -17.8077 22.1769 10.0611 -14.4967 -18.5212 -14.5323 3.91964 TIMING: 5868000 CPU: 15366.1, 0.00257068/step Wall: 15366.1, 0.00257068/step, 2.95057 hours remaining, 209.238281 MB of memory in use. ENERGY: 5868000 589.8540 1777.9692 1716.1378 101.0131 -211715.2303 17875.6710 0.0000 0.0000 34611.4369 -155043.1483 300.1683 -189654.5852 -154949.3744 300.3274 -150.6414 -117.1246 561776.2833 0.9679 0.9329 LDB: ============= START OF LOAD BALANCING ============== 15370 LDB: ============== END OF LOAD BALANCING =============== 15370 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15370 LDB: ============= START OF LOAD BALANCING ============== 15370.3 LDB: Largest compute 5826 load 0.019993 is 16.7% of average load 0.119611 LDB: Average compute 0.001353 is 1.1% of average load 0.119611 LDB: TIME 15370.3 LOAD: AVG 0.119611 MAX 0.164003 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.852 MB LDB: TIME 15370.3 LOAD: AVG 0.119611 MAX 0.164003 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.922 MB LDB: TIME 15370.3 LOAD: AVG 0.119611 MAX 0.164003 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.922 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15370.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15370.3 PRESSURE: 5869000 -64.8633 -42.9016 -145.721 -42.9022 -142.736 -18.9615 -145.721 -18.9599 67.7545 GPRESSURE: 5869000 -50.087 36.8376 -129.521 -97.8038 -81.5585 -71.2235 -161.083 -12.0423 96.5505 PRESSAVG: 5869000 1.9842 -36.5517 -5.81178 -36.5516 28.0913 -3.42384 -5.81181 -3.42385 -14.3371 GPRESSAVG: 5869000 2.10587 -36.3509 -5.84611 -36.4198 28.4348 -3.64116 -5.73355 -3.69055 -14.4273 TIMING: 5869000 CPU: 15368.7, 0.00258485/step Wall: 15368.7, 0.00258485/step, 2.96612 hours remaining, 211.152344 MB of memory in use. ENERGY: 5869000 615.2560 1822.8162 1721.4810 109.6010 -212256.2394 18079.0282 0.0000 0.0000 34837.1295 -155070.9274 302.1257 -189908.0570 -154973.1251 300.3049 -46.6151 -11.6984 559084.9879 5.2461 5.3711 PRESSURE: 5870000 98.8189 -167.837 -45.8277 -167.837 99.7191 -69.7683 -45.8287 -69.7679 -208.71 GPRESSURE: 5870000 132.442 -186.538 16.0558 -172.741 147.537 -192.607 -12.088 0.882953 -183.309 PRESSAVG: 5870000 9.51649 7.01413 9.51851 7.0141 3.4717 -3.13243 9.5185 -3.1324 -6.19381 GPRESSAVG: 5870000 9.69154 6.78105 9.7023 6.70179 3.36818 -3.52817 9.52078 -2.41869 -6.09992 TIMING: 5870000 CPU: 15371.2, 0.00257428/step Wall: 15371.2, 0.00257428/step, 2.95327 hours remaining, 211.265625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5870000 571.1428 1809.5927 1706.4091 108.7224 -212546.6566 18299.4311 0.0000 0.0000 34662.9490 -155388.4096 300.6151 -190051.3585 -155292.1739 299.7292 -3.3907 32.2236 562443.0274 2.2648 2.3199 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5870000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5870000 WRITING COORDINATES TO RESTART FILE AT STEP 5870000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5870000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5871000 231.019 80.8907 -102.79 80.8914 -50.8483 -9.63179 -102.79 -9.63041 -90.3712 GPRESSURE: 5871000 259.415 30.7948 -87.6066 105.628 -48.4015 6.5176 -69.7949 -49.0751 -28.5583 PRESSAVG: 5871000 16.3365 -27.7047 -5.63003 -27.7047 -15.3966 -9.80076 -5.63 -9.80082 -5.16954 GPRESSAVG: 5871000 16.4799 -27.7314 -5.75943 -27.4138 -15.4483 -9.15668 -5.26928 -10.3239 -5.29293 TIMING: 5871000 CPU: 15373.8, 0.00259792/step Wall: 15373.8, 0.00259792/step, 2.97967 hours remaining, 211.265625 MB of memory in use. ENERGY: 5871000 582.5884 1750.8467 1733.8240 97.6934 -212438.7625 18300.3311 0.0000 0.0000 34621.6053 -155351.8737 300.2565 -189973.4790 -155264.1494 299.2097 29.9330 60.8183 561173.1420 -1.4099 -1.4205 PRESSURE: 5872000 -48.0844 -71.8589 5.64707 -71.8593 -56.6625 -199.774 5.64681 -199.776 -125.402 GPRESSURE: 5872000 -35.9273 -102.827 29.8866 -56.7488 22.7214 -248.372 21.8498 -223.612 -111.849 PRESSAVG: 5872000 44.1825 4.78585 -10.5571 4.78584 -10.196 4.95043 -10.5571 4.9504 -30.3612 GPRESSAVG: 5872000 44.1129 4.92019 -10.5431 5.1107 -10.004 4.64871 -10.7969 5.05052 -30.3864 TIMING: 5872000 CPU: 15376.4, 0.0025724/step Wall: 15376.4, 0.0025724/step, 2.94969 hours remaining, 211.265625 MB of memory in use. ENERGY: 5872000 589.0562 1756.1468 1709.3277 102.7207 -212088.1290 17988.6003 0.0000 0.0000 34525.3405 -155416.9369 299.4217 -189942.2774 -155318.0880 299.1733 -76.7162 -41.6849 562297.5047 1.2084 1.2408 LDB: ============= START OF LOAD BALANCING ============== 15380.3 LDB: ============== END OF LOAD BALANCING =============== 15380.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15380.3 LDB: ============= START OF LOAD BALANCING ============== 15380.6 LDB: Largest compute 5826 load 0.020241 is 16.9% of average load 0.119627 LDB: Average compute 0.001354 is 1.1% of average load 0.119627 LDB: TIME 15380.6 LOAD: AVG 0.119627 MAX 0.15882 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.125 MB LDB: TIME 15380.6 LOAD: AVG 0.119627 MAX 0.15882 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.27 MB LDB: TIME 15380.6 LOAD: AVG 0.119627 MAX 0.15882 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.27 MB LDB: ============== END OF LOAD BALANCING =============== 15380.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15380.6 PRESSURE: 5873000 -273.801 -55.7614 -165.129 -55.7606 60.3664 -153.345 -165.13 -153.345 -196.377 GPRESSURE: 5873000 -240.345 12.6492 -165.279 -77.2318 0.679489 -110.188 -180.98 -217.538 -74.1652 PRESSAVG: 5873000 4.36412 0.277896 -0.336892 0.277905 -34.6187 -16.1643 -0.336881 -16.1643 23.0708 GPRESSAVG: 5873000 4.49348 0.285713 -0.150815 0.267745 -34.93 -16.4538 -0.824175 -16.2774 23.1451 TIMING: 5873000 CPU: 15379, 0.00258152/step Wall: 15379, 0.00258152/step, 2.95942 hours remaining, 208.667969 MB of memory in use. ENERGY: 5873000 625.6583 1800.4529 1728.9505 119.1909 -211971.6584 18092.7501 0.0000 0.0000 34353.0165 -155251.6392 297.9272 -189604.6557 -155165.3340 299.3093 -136.6038 -104.6103 563602.2362 -2.3946 -2.4305 PRESSURE: 5874000 7.27454 6.57597 -97.0503 6.57622 240.431 70.5055 -97.0501 70.5047 -74.3713 GPRESSURE: 5874000 62.4919 -29.18 -93.6925 30.3573 277.313 87.9395 -80.8666 88.0008 -65.1829 PRESSAVG: 5874000 15.8346 26.3628 15.8797 26.3628 13.6031 20.7242 15.8797 20.7243 -26.37 GPRESSAVG: 5874000 15.8782 26.5531 16.4815 26.3257 13.5112 20.768 15.937 20.9535 -26.2696 TIMING: 5874000 CPU: 15381.6, 0.00256439/step Wall: 15381.6, 0.00256439/step, 2.93908 hours remaining, 208.667969 MB of memory in use. ENERGY: 5874000 622.0523 1753.2406 1723.8359 98.7731 -212437.3543 18383.4390 0.0000 0.0000 34813.0187 -155042.9946 301.9166 -189856.0133 -154960.8146 299.9959 57.7782 91.5408 560959.6934 1.0226 1.0400 PRESSURE: 5875000 252.874 -83.4242 -45.2546 -83.4244 101.71 -161.022 -45.2546 -161.022 100.273 GPRESSURE: 5875000 239.484 -26.6451 -21.2414 -120.023 214.492 -206.518 -61.7476 -135.496 103.377 PRESSAVG: 5875000 24.3776 9.85142 -9.18406 9.85143 -26.094 -3.37165 -9.18411 -3.37164 28.9977 GPRESSAVG: 5875000 24.6321 9.49195 -9.64653 10.1178 -26.3179 -3.03803 -9.08877 -3.2877 29.1195 TIMING: 5875000 CPU: 15384.1, 0.00256354/step Wall: 15384.1, 0.00256354/step, 2.93739 hours remaining, 208.667969 MB of memory in use. ENERGY: 5875000 602.4831 1818.9346 1724.3790 103.4160 -212226.1788 18368.8514 0.0000 0.0000 34456.6905 -155151.4243 298.8263 -189608.1148 -155060.1952 300.2685 151.6191 185.7845 562376.4177 9.0938 9.1446 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5875000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5875000 WRITING COORDINATES TO RESTART FILE AT STEP 5875000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5875000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5876000 3.76006 99.1767 -50.3059 99.1769 -370.139 108.936 -50.3074 108.937 -174.956 GPRESSURE: 5876000 25.9727 -81.3381 -18.0609 144.312 -332.106 11.0533 -103.342 108.019 -119.671 PRESSAVG: 5876000 22.7438 7.71994 0.694188 7.71995 -8.7238 8.937 0.694194 8.93696 -11.7078 GPRESSAVG: 5876000 22.3116 7.59945 0.790284 7.60579 -8.42994 8.56522 0.884037 8.65487 -11.539 TIMING: 5876000 CPU: 15386.8, 0.00262915/step Wall: 15386.8, 0.00262915/step, 3.01184 hours remaining, 208.792969 MB of memory in use. ENERGY: 5876000 599.7390 1757.5710 1725.0780 103.8455 -211801.4835 17872.9974 0.0000 0.0000 34761.1491 -154981.1034 301.4667 -189742.2526 -154877.6179 300.7163 -180.4449 -141.9349 563291.9802 0.7707 0.7809 LDB: ============= START OF LOAD BALANCING ============== 15390.7 LDB: ============== END OF LOAD BALANCING =============== 15390.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15390.7 LDB: ============= START OF LOAD BALANCING ============== 15390.9 LDB: Largest compute 5826 load 0.020508 is 17.1% of average load 0.119592 LDB: Average compute 0.001355 is 1.1% of average load 0.119592 LDB: TIME 15390.9 LOAD: AVG 0.119592 MAX 0.160327 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.559 MB LDB: TIME 15390.9 LOAD: AVG 0.119592 MAX 0.160327 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.766 MB LDB: TIME 15390.9 LOAD: AVG 0.119592 MAX 0.160327 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.766 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15390.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15391 PRESSURE: 5877000 -195.891 40.8425 99.4825 40.8431 105.79 250.355 99.4826 250.356 -198.097 GPRESSURE: 5877000 -130.048 30.2841 100.202 95.125 91.3135 208.355 131.934 298.419 -142.587 PRESSAVG: 5877000 20.5331 13.9114 -14.7819 13.9114 -47.1647 -4.89029 -14.7819 -4.89025 35.637 GPRESSAVG: 5877000 20.4626 13.8912 -14.9682 14.1818 -46.6827 -4.56627 -15.03 -4.82834 35.4789 TIMING: 5877000 CPU: 15389.3, 0.00258544/step Wall: 15389.3, 0.00258544/step, 2.96105 hours remaining, 209.359375 MB of memory in use. ENERGY: 5877000 591.9239 1761.8986 1740.0980 109.5047 -212172.3263 18144.7623 0.0000 0.0000 34493.2090 -155330.9298 299.1430 -189824.1388 -155222.2943 299.6847 -96.0659 -60.4407 563364.9550 3.0018 3.0863 PRESSURE: 5878000 -76.0786 75.5388 -99.2941 75.5382 94.1525 13.0816 -99.2945 13.0817 121.131 GPRESSURE: 5878000 -73.7299 45.2301 -157.55 48.4663 138.488 -45.1185 -103.433 -50.44 172.289 PRESSAVG: 5878000 -41.551 -1.34953 -24.072 -1.34954 10.2792 -13.3186 -24.0719 -13.3186 35.9416 GPRESSAVG: 5878000 -41.513 -1.5455 -24.0757 -1.32801 10.2198 -13.7592 -24.0651 -12.9465 36.0625 TIMING: 5878000 CPU: 15391.9, 0.00256365/step Wall: 15391.9, 0.00256365/step, 2.93538 hours remaining, 209.562500 MB of memory in use. ENERGY: 5878000 574.2027 1775.6210 1729.5618 110.8412 -212403.2650 18428.1135 0.0000 0.0000 34290.5424 -155494.3825 297.3854 -189784.9248 -155404.3771 299.3841 46.4015 79.0157 561066.7596 1.5566 1.5898 PRESSURE: 5879000 -36.9278 -78.1761 -129.838 -78.1769 -165.687 -68.9954 -129.837 -68.9952 -100.141 GPRESSURE: 5879000 83.2192 -56.6536 -131.23 -153.702 -129.045 -100.912 -114.94 -57.6716 -147.304 PRESSAVG: 5879000 -31.9951 0.951333 13.5434 0.951303 16.1036 -18.9406 13.5434 -18.9406 11.2596 GPRESSAVG: 5879000 -31.7139 1.02952 13.8608 0.819909 16.186 -18.6823 13.0152 -19.4597 11.1412 TIMING: 5879000 CPU: 15394.5, 0.0025615/step Wall: 15394.5, 0.0025615/step, 2.9322 hours remaining, 209.562500 MB of memory in use. ENERGY: 5879000 610.5202 1764.0173 1713.5427 107.2827 -212455.7818 18175.9955 0.0000 0.0000 34628.8688 -155455.5546 300.3195 -190084.4233 -155367.4591 299.0467 -100.9186 -64.3768 560963.8620 -1.5440 -1.4622 PRESSURE: 5880000 56.025 47.0998 3.60007 47.1004 -83.2136 57.5925 3.60075 57.5934 130.846 GPRESSURE: 5880000 59.6301 36.5358 98.1728 30.8081 -48.2597 100.167 -89.4648 68.9049 205.136 PRESSAVG: 5880000 -35.1794 -8.21693 9.23422 -8.21694 3.2156 14.204 9.23423 14.204 40.8127 GPRESSAVG: 5880000 -35.2338 -8.25311 9.7473 -8.551 2.71582 13.8086 9.3657 14.339 41.2809 TIMING: 5880000 CPU: 15397, 0.00256959/step Wall: 15397, 0.00256959/step, 2.94076 hours remaining, 209.562500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5880000 602.7345 1811.6765 1709.1425 110.6541 -212609.0131 18470.1265 0.0000 0.0000 34387.5933 -155517.0857 298.2270 -189904.6790 -155428.3213 299.1643 34.5526 72.1687 563700.9548 2.9496 2.9210 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5880000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5880000 WRITING COORDINATES TO RESTART FILE AT STEP 5880000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5880000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 15401 LDB: ============== END OF LOAD BALANCING =============== 15401 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15401 LDB: ============= START OF LOAD BALANCING ============== 15401.2 LDB: Largest compute 5826 load 0.020017 is 16.8% of average load 0.119450 LDB: Average compute 0.001351 is 1.1% of average load 0.119450 LDB: TIME 15401.2 LOAD: AVG 0.11945 MAX 0.159666 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.941 MB LDB: TIME 15401.2 LOAD: AVG 0.11945 MAX 0.159666 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.941 MB LDB: TIME 15401.2 LOAD: AVG 0.11945 MAX 0.159666 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.941 MB LDB: ============== END OF LOAD BALANCING =============== 15401.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15401.2 PRESSURE: 5881000 254.51 67.9271 94.8752 67.9281 170.157 -79.4304 94.876 -79.4306 -117.925 GPRESSURE: 5881000 251.189 46.9451 133.13 81.5876 238.24 -1.65287 56.9211 -144.033 -80.4565 PRESSAVG: 5881000 -26.2143 8.87133 12.9794 8.87129 6.28391 9.85128 12.9794 9.85128 8.73743 GPRESSAVG: 5881000 -26.4301 8.97103 11.8543 9.03307 6.94134 10.0559 13.725 10.6135 8.1818 TIMING: 5881000 CPU: 15399.6, 0.00258974/step Wall: 15399.6, 0.00258974/step, 2.9631 hours remaining, 207.816406 MB of memory in use. ENERGY: 5881000 618.0305 1841.1314 1725.2982 97.5103 -212309.4277 18369.0843 0.0000 0.0000 34383.4328 -155274.9402 298.1910 -189658.3731 -155182.4391 299.3802 102.2475 136.3243 562249.9174 -3.7310 -3.7690 PRESSURE: 5882000 147.224 -70.4765 -68.729 -70.4764 -5.47293 110.236 -68.7282 110.238 -28.0841 GPRESSURE: 5882000 148.765 -102.924 -79.9758 -120.167 -43.6731 130.313 -107.633 124.449 108.183 PRESSAVG: 5882000 11.116 5.3081 -23.5191 5.30808 16.6155 -8.6556 -23.5191 -8.65566 9.15059 GPRESSAVG: 5882000 11.2387 5.32408 -22.9934 5.03909 16.5202 -8.45664 -24.146 -9.35848 9.17844 TIMING: 5882000 CPU: 15402.2, 0.00256853/step Wall: 15402.2, 0.00256853/step, 2.93811 hours remaining, 208.125000 MB of memory in use. ENERGY: 5882000 618.7622 1871.1674 1694.2337 102.3237 -212195.9044 18194.0132 0.0000 0.0000 34370.5642 -155344.8400 298.0794 -189715.4043 -155250.7685 299.1660 37.8890 71.0917 559865.3005 12.2940 12.3124 PRESSURE: 5883000 -67.2554 102.43 -111.48 102.431 6.86334 -46.4353 -111.479 -46.4343 309.061 GPRESSURE: 5883000 4.02238 77.6871 -131.153 128.991 17.2367 -29.4933 -105.102 -24.7513 320.285 PRESSAVG: 5883000 17.2072 -0.206623 11.6909 -0.206646 -27.2353 -14.0068 11.6909 -14.0068 -0.330639 GPRESSAVG: 5883000 17.1026 -0.299411 11.2267 0.200406 -27.2826 -13.8309 11.6264 -13.4139 -0.322633 TIMING: 5883000 CPU: 15404.8, 0.00257268/step Wall: 15404.8, 0.00257268/step, 2.94215 hours remaining, 208.144531 MB of memory in use. ENERGY: 5883000 575.5143 1805.1197 1703.7899 94.1363 -212147.8876 18313.3199 0.0000 0.0000 34258.7529 -155397.2546 297.1097 -189656.0075 -155299.4876 299.4078 82.8895 113.8480 561024.2630 -3.4529 -3.5009 PRESSURE: 5884000 -290.063 7.00822 -90.1513 7.00896 62.0116 -15.0467 -90.1505 -15.0462 -88.0508 GPRESSURE: 5884000 -290.266 24.0739 24.9907 69.5545 141.071 -32.6035 -116.655 20.7508 -69.757 PRESSAVG: 5884000 -40.9193 -17.2751 -11.7538 -17.2751 27.0628 19.2777 -11.7537 19.2777 9.94315 GPRESSAVG: 5884000 -40.7171 -17.1874 -11.7916 -17.1149 27.1132 19.372 -12.2284 18.6483 9.66122 TIMING: 5884000 CPU: 15407.3, 0.00256783/step Wall: 15407.3, 0.00256783/step, 2.93589 hours remaining, 208.144531 MB of memory in use. ENERGY: 5884000 633.8242 1775.1877 1699.0851 102.3151 -212369.1813 18220.2441 0.0000 0.0000 34542.4508 -155396.0742 299.5700 -189938.5250 -155300.2404 299.2849 -105.3673 -72.9842 562463.7615 -1.3045 -1.3142 LDB: ============= START OF LOAD BALANCING ============== 15411.3 LDB: ============== END OF LOAD BALANCING =============== 15411.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15411.3 LDB: ============= START OF LOAD BALANCING ============== 15411.5 LDB: Largest compute 5826 load 0.019826 is 16.6% of average load 0.119595 LDB: Average compute 0.001352 is 1.1% of average load 0.119595 LDB: TIME 15411.5 LOAD: AVG 0.119595 MAX 0.160867 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.434 MB LDB: TIME 15411.5 LOAD: AVG 0.119595 MAX 0.160867 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.457 MB LDB: TIME 15411.5 LOAD: AVG 0.119595 MAX 0.160867 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.457 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15411.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15411.5 PRESSURE: 5885000 230.35 75.897 -90.3415 75.8978 60.9289 -44.408 -90.3421 -44.4095 108.171 GPRESSURE: 5885000 295.159 70.3419 -101.033 43.6103 81.6621 -105.112 -63.9531 51.2964 119.213 PRESSAVG: 5885000 37.3998 -13.4064 -12.1865 -13.4063 18.7994 5.03121 -12.1864 5.03128 -28.2443 GPRESSAVG: 5885000 37.3531 -13.313 -12.1328 -13.8928 18.5459 4.73852 -11.6707 5.07168 -28.0105 TIMING: 5885000 CPU: 15409.9, 0.00257603/step Wall: 15409.9, 0.00257603/step, 2.94454 hours remaining, 208.062500 MB of memory in use. ENERGY: 5885000 613.7196 1803.0881 1717.2360 91.2777 -212800.6124 18423.0098 0.0000 0.0000 34585.2647 -155567.0164 299.9414 -190152.2811 -155478.7927 298.6332 133.1500 165.3449 559799.0938 9.3183 9.2962 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5885000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5885000 WRITING COORDINATES TO RESTART FILE AT STEP 5885000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5885000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5886000 40.0813 45.2413 132.752 45.2415 -225.913 139.991 132.752 139.992 -363.723 GPRESSURE: 5886000 44.7599 6.61393 145.839 169.606 -144.621 132.322 114.57 62.174 -350.761 PRESSAVG: 5886000 -5.78338 -24.7966 10.5665 -24.7966 20.9624 27.7381 10.5664 27.7381 -29.3225 GPRESSAVG: 5886000 -5.96721 -24.9813 10.4779 -24.5994 21.1001 28.1711 10.5225 27.6834 -29.1531 TIMING: 5886000 CPU: 15412.5, 0.0025818/step Wall: 15412.5, 0.0025818/step, 2.95042 hours remaining, 208.265625 MB of memory in use. ENERGY: 5886000 609.4322 1725.8569 1707.7041 104.8527 -212054.4154 17986.8209 0.0000 0.0000 34385.6968 -155534.0519 298.2106 -189919.7487 -155441.3820 298.0093 -183.1850 -150.2073 562434.3901 -4.7145 -4.6734 PRESSURE: 5887000 -85.7625 122.627 -39.525 122.628 -367.48 205.948 -39.5251 205.949 -249.349 GPRESSURE: 5887000 -52.2032 191.155 -23.3462 69.9035 -302.941 235.025 54.9096 142.035 -255.443 PRESSAVG: 5887000 -0.596439 -2.01365 17.4288 -2.01363 8.88356 33.7078 17.4288 33.7079 -7.81246 GPRESSAVG: 5887000 -0.617419 -2.29984 17.7035 -1.67614 8.89199 33.5091 17.3414 33.4577 -7.78525 TIMING: 5887000 CPU: 15415.1, 0.00257215/step Wall: 15415.1, 0.00257215/step, 2.93869 hours remaining, 208.265625 MB of memory in use. ENERGY: 5887000 576.0119 1836.0424 1689.1492 97.8211 -211672.5010 17786.2826 0.0000 0.0000 34694.4401 -154992.7536 300.8882 -189687.1937 -154903.5859 299.5900 -234.1973 -203.5291 561666.1576 0.1582 0.1631 PRESSURE: 5888000 -15.0716 42.5194 -87.5304 42.519 176.467 91.9674 -87.53 91.9672 -42.2796 GPRESSURE: 5888000 -1.20519 69.5634 -44.9927 0.349637 177.446 33.227 -64.44 40.0979 36.0479 PRESSAVG: 5888000 -0.225287 14.9707 13.5534 14.9707 5.55254 37.3652 13.5534 37.3652 -0.806802 GPRESSAVG: 5888000 -0.141647 15.6262 13.4451 14.3706 5.30523 37.2881 13.6768 37.7919 -0.874818 TIMING: 5888000 CPU: 15417.6, 0.0025675/step Wall: 15417.6, 0.0025675/step, 2.93266 hours remaining, 208.265625 MB of memory in use. ENERGY: 5888000 590.9761 1808.4850 1733.9743 98.8796 -212207.4372 18306.7700 0.0000 0.0000 34672.1983 -154996.1539 300.6953 -189668.3522 -154907.6954 299.9637 39.7051 70.7631 562877.3658 1.5068 1.4296 LDB: ============= START OF LOAD BALANCING ============== 15421.6 LDB: ============== END OF LOAD BALANCING =============== 15421.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15421.6 LDB: ============= START OF LOAD BALANCING ============== 15421.8 LDB: Largest compute 5826 load 0.020590 is 17.2% of average load 0.119585 LDB: Average compute 0.001353 is 1.1% of average load 0.119585 LDB: TIME 15421.8 LOAD: AVG 0.119585 MAX 0.160569 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.875 MB LDB: TIME 15421.8 LOAD: AVG 0.119585 MAX 0.160569 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.895 MB LDB: TIME 15421.8 LOAD: AVG 0.119585 MAX 0.160569 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.895 MB LDB: ============== END OF LOAD BALANCING =============== 15421.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15421.8 PRESSURE: 5889000 -352.576 41.1753 -147.47 41.1755 -290.278 -66.1417 -147.471 -66.1416 -93.0548 GPRESSURE: 5889000 -315.24 75.6546 -42.3722 0.620297 -265.9 19.8947 -153.656 -70.2477 -61.3178 PRESSAVG: 5889000 -4.49273 15.7016 1.27426 15.7016 -4.71087 0.200136 1.27425 0.200106 2.6737 GPRESSAVG: 5889000 -4.21899 15.445 1.09332 16.1382 -4.83311 0.403609 1.29926 -0.112737 2.56502 TIMING: 5889000 CPU: 15420.2, 0.00257052/step Wall: 15420.2, 0.00257052/step, 2.93539 hours remaining, 207.816406 MB of memory in use. ENERGY: 5889000 607.6278 1815.3127 1711.4465 105.8370 -211628.5347 17918.8366 0.0000 0.0000 34589.4622 -154880.0118 299.9778 -189469.4740 -154783.7132 300.9077 -245.3028 -214.1525 563208.7550 -2.1766 -2.1624 PRESSURE: 5890000 -5.67993 67.8686 -10.7972 67.8674 88.9603 -60.837 -10.797 -60.8376 -2.85132 GPRESSURE: 5890000 -13.1523 2.83035 -13.9618 154.212 123.342 -122.037 -24.9893 -3.79379 74.7097 PRESSAVG: 5890000 -12.343 41.9126 8.75347 41.9126 -29.5303 12.8848 8.75348 12.8848 36.3846 GPRESSAVG: 5890000 -12.2646 41.6423 8.97082 41.9107 -29.3927 12.935 8.76352 12.8886 36.3361 TIMING: 5890000 CPU: 15422.8, 0.00256077/step Wall: 15422.8, 0.00256077/step, 2.92354 hours remaining, 208.039062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5890000 602.7197 1807.7462 1705.9268 101.8282 -211972.6019 18129.3289 0.0000 0.0000 34696.0312 -154929.0209 300.9020 -189625.0521 -154830.1429 300.3456 26.8097 61.6332 561298.7526 -1.8296 -1.7737 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5890000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5890000 WRITING COORDINATES TO RESTART FILE AT STEP 5890000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5890000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5891000 153.341 -38.7055 76.2663 -38.7055 155.873 -19.6583 76.2664 -19.6585 -50.4621 GPRESSURE: 5891000 215.015 -146.836 120.89 51.0022 161.373 -0.764939 119.594 12.983 -26.9418 PRESSAVG: 5891000 -9.56779 -11.3703 2.98497 -11.3703 5.88427 1.30547 2.98498 1.30549 11.6918 GPRESSAVG: 5891000 -9.42827 -11.3089 2.48602 -11.3063 5.74487 1.0681 3.53435 1.64555 11.7782 TIMING: 5891000 CPU: 15425.4, 0.00263449/step Wall: 15425.4, 0.00263449/step, 3.00698 hours remaining, 208.054688 MB of memory in use. ENERGY: 5891000 639.6724 1784.5432 1715.0799 87.9283 -212086.6450 18294.0761 0.0000 0.0000 34466.5923 -155098.7527 298.9122 -189565.3450 -155003.3481 300.1038 86.2503 116.4822 560857.5863 2.6694 2.6983 PRESSURE: 5892000 -21.7456 21.2676 32.6435 21.2676 160.494 -280.53 32.6429 -280.529 1.05395 GPRESSURE: 5892000 55.4399 -58.4256 19.2829 69.7169 145.888 -259.754 70.344 -297.27 30.9236 PRESSAVG: 5892000 -39.4367 -11.524 -24.0349 -11.524 22.381 8.45899 -24.0348 8.45897 13.3415 GPRESSAVG: 5892000 -39.4129 -11.6706 -23.4941 -11.3951 22.4102 7.94006 -24.4501 8.24547 13.3598 TIMING: 5892000 CPU: 15428, 0.00255968/step Wall: 15428, 0.00255968/step, 2.92088 hours remaining, 208.054688 MB of memory in use. ENERGY: 5892000 588.9775 1826.8548 1717.0038 100.9667 -212029.5561 18240.1071 0.0000 0.0000 34691.3169 -154864.3293 300.8611 -189555.6462 -154773.7107 300.4555 46.6009 77.4171 563044.8035 -1.2381 -1.2143 LDB: ============= START OF LOAD BALANCING ============== 15431.9 LDB: ============== END OF LOAD BALANCING =============== 15431.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15431.9 LDB: ============= START OF LOAD BALANCING ============== 15432.1 LDB: Largest compute 5826 load 0.020953 is 17.5% of average load 0.119492 LDB: Average compute 0.001347 is 1.1% of average load 0.119492 LDB: TIME 15432.1 LOAD: AVG 0.119492 MAX 0.160968 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.781 MB LDB: TIME 15432.1 LOAD: AVG 0.119492 MAX 0.160968 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.805 MB LDB: TIME 15432.1 LOAD: AVG 0.119492 MAX 0.160968 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.805 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15432.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15432.1 PRESSURE: 5893000 6.48714 -59.1371 -32.9572 -59.1383 -180.993 -148.939 -32.9584 -148.939 -40.7461 GPRESSURE: 5893000 62.9704 -5.56326 -120.533 -69.1444 -178.627 -145.702 49.4586 -171.008 0.235214 PRESSAVG: 5893000 -2.00589 -10.5713 -5.87489 -10.5714 47.2616 -33.7321 -5.87487 -33.7321 -38.5161 GPRESSAVG: 5893000 -2.11671 -10.6187 -6.16304 -10.7926 47.4077 -33.6501 -5.81828 -33.6594 -38.3089 TIMING: 5893000 CPU: 15430.5, 0.00257872/step Wall: 15430.5, 0.00257872/step, 2.94188 hours remaining, 210.847656 MB of memory in use. ENERGY: 5893000 606.8195 1773.3598 1706.2755 96.5802 -211870.7224 18058.7475 0.0000 0.0000 34417.7851 -155211.1548 298.4889 -189628.9399 -155118.3273 299.8210 -71.7508 -38.4739 561663.9006 2.2465 2.3274 PRESSURE: 5894000 63.1908 -62.0591 2.48339 -62.058 -173.334 -35.1386 2.48287 -35.1396 2.29134 GPRESSURE: 5894000 48.3959 -149.102 45.4537 -62.8514 -130.919 -64.7639 6.08655 -25.9057 86.5377 PRESSAVG: 5894000 4.81078 -33.8287 -14.2628 -33.8287 -43.9278 -17.1695 -14.2628 -17.1695 27.5715 GPRESSAVG: 5894000 4.89817 -33.1928 -14.0721 -33.7762 -43.8953 -16.9917 -14.1926 -17.0771 27.4711 TIMING: 5894000 CPU: 15433.1, 0.00256797/step Wall: 15433.1, 0.00256797/step, 2.92892 hours remaining, 210.847656 MB of memory in use. ENERGY: 5894000 575.4025 1726.5473 1697.0429 104.2012 -212235.4039 18330.4434 0.0000 0.0000 34606.6732 -155195.0934 300.1270 -189801.7666 -155100.1852 299.7712 -35.9506 1.3381 561669.8136 -3.8485 -3.8420 PRESSURE: 5895000 221.619 53.4132 149.868 53.4132 -556.943 -123.312 149.867 -123.31 288.381 GPRESSURE: 5895000 230.084 102.285 149.497 -25.61 -473.448 -96.4043 191.787 -123.941 298.64 PRESSAVG: 5895000 17.2379 -12.152 39.2015 -12.152 -40.3537 -13.2116 39.2015 -13.2115 26.5674 GPRESSAVG: 5895000 17.5817 -12.4115 38.9137 -12.2126 -40.2119 -13.0705 39.3588 -13.151 26.2543 TIMING: 5895000 CPU: 15435.7, 0.00257004/step Wall: 15435.7, 0.00257004/step, 2.93055 hours remaining, 210.847656 MB of memory in use. ENERGY: 5895000 605.6582 1758.8232 1699.1155 93.7800 -212044.1765 17992.6467 0.0000 0.0000 34414.6994 -155479.4534 298.4621 -189894.1528 -155386.6593 299.0368 -15.6477 18.4256 561564.1245 1.1506 1.2080 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5895000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5895000 WRITING COORDINATES TO RESTART FILE AT STEP 5895000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5895000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5896000 75.7141 -25.3697 188.996 -25.3711 59.4835 -31.3481 188.997 -31.3491 170.12 GPRESSURE: 5896000 103.314 -93.7496 228.397 12.7385 70.0137 -10.5225 106.045 -43.6889 222.116 PRESSAVG: 5896000 11.4542 8.68264 5.17047 8.68265 -5.49625 -0.771154 5.17048 -0.7712 0.624512 GPRESSAVG: 5896000 11.3328 8.84833 5.97038 8.73987 -5.58922 -1.17447 4.62898 -0.403304 0.884172 TIMING: 5896000 CPU: 15438.3, 0.00257963/step Wall: 15438.3, 0.00257963/step, 2.94077 hours remaining, 210.847656 MB of memory in use. ENERGY: 5896000 570.0931 1765.2951 1724.7803 95.7437 -212459.5339 18436.1116 0.0000 0.0000 34264.8186 -155602.6915 297.1623 -189867.5101 -155515.0112 298.2578 101.7724 131.8147 560862.3292 2.1941 2.2092 LDB: ============= START OF LOAD BALANCING ============== 15442.2 LDB: ============== END OF LOAD BALANCING =============== 15442.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15442.2 LDB: ============= START OF LOAD BALANCING ============== 15442.4 LDB: Largest compute 5826 load 0.020824 is 17.4% of average load 0.119665 LDB: Average compute 0.001351 is 1.1% of average load 0.119665 LDB: TIME 15442.4 LOAD: AVG 0.119665 MAX 0.161369 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.266 MB LDB: TIME 15442.4 LOAD: AVG 0.119665 MAX 0.161369 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.27 MB LDB: TIME 15442.4 LOAD: AVG 0.119665 MAX 0.161369 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.27 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15442.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15442.4 PRESSURE: 5897000 -178.403 -41.0578 -34.9016 -41.058 84.0502 -65.8881 -34.9027 -65.8886 -112.365 GPRESSURE: 5897000 -106.599 -161.029 -95.965 -21.3453 118.786 -95.5854 -60.0677 -91.3815 -115.747 PRESSAVG: 5897000 6.31748 23.8357 38.104 23.8357 26.916 -24.5235 38.1041 -24.5235 -25.1399 GPRESSAVG: 5897000 6.11996 23.7716 37.9011 23.8478 27.1381 -24.2566 38.3374 -24.6804 -25.1374 TIMING: 5897000 CPU: 15440.8, 0.00257452/step Wall: 15440.8, 0.00257452/step, 2.93423 hours remaining, 208.000000 MB of memory in use. ENERGY: 5897000 664.8853 1772.9878 1698.2459 95.3622 -212270.3259 18309.4957 0.0000 0.0000 34712.1532 -155017.1958 301.0418 -189729.3490 -154934.0458 300.0395 -68.9056 -34.5199 562491.6069 2.6978 2.7069 PRESSURE: 5898000 170.311 -54.1904 -141.431 -54.1907 140.786 80.5908 -141.429 80.5922 -147.872 GPRESSURE: 5898000 157.493 -81.2041 -70.2717 27.3365 150.551 100.162 -244.3 147.91 -41.1099 PRESSAVG: 5898000 49.3009 -25.8263 -39.323 -25.8263 17.1696 23.9147 -39.323 23.9147 -56.4378 GPRESSAVG: 5898000 49.1912 -25.9435 -39.318 -25.99 16.8737 23.7711 -39.536 24.2595 -56.065 TIMING: 5898000 CPU: 15443.4, 0.00255979/step Wall: 15443.4, 0.00255979/step, 2.91674 hours remaining, 208.203125 MB of memory in use. ENERGY: 5898000 577.6274 1802.5838 1718.1415 94.3241 -212460.5882 18436.2582 0.0000 0.0000 34251.4083 -155580.2448 297.0460 -189831.6532 -155482.8283 299.6914 54.4086 88.9780 561436.9197 3.3442 3.3333 PRESSURE: 5899000 -40.174 -96.1016 55.4594 -96.1021 -224.523 -12.0525 55.4586 -12.0522 -231.81 GPRESSURE: 5899000 -39.2416 -73.7267 29.3018 -122.117 -179.892 -96.229 18.3991 78.4031 -178.809 PRESSAVG: 5899000 4.37361 -17.874 -45.6688 -17.874 -11.691 3.47813 -45.6687 3.47806 11.3108 GPRESSAVG: 5899000 4.58293 -17.587 -45.7506 -17.9022 -11.5239 3.48649 -44.9475 3.54602 11.0751 TIMING: 5899000 CPU: 15446, 0.0025662/step Wall: 15446, 0.0025662/step, 2.92333 hours remaining, 208.273438 MB of memory in use. ENERGY: 5899000 613.4898 1737.8113 1679.0252 88.3886 -212493.5136 18143.6506 0.0000 0.0000 34380.6494 -155850.4988 298.1668 -190231.1482 -155755.4171 298.6449 -165.5022 -132.6478 562948.1309 1.3311 1.3780 PRESSURE: 5900000 159.825 141.822 22.8184 141.823 87.2165 94.8137 22.8194 94.8123 -123.073 GPRESSURE: 5900000 143.641 74.3287 2.4896 48.4666 133.027 41.3811 76.6001 194.073 -38.0488 PRESSAVG: 5900000 12.3158 22.7898 -15.1856 22.7898 -18.7187 25.347 -15.1856 25.347 13.1077 GPRESSAVG: 5900000 12.2866 22.3646 -15.5579 22.6109 -18.8334 25.6384 -15.3296 25.4734 13.4782 TIMING: 5900000 CPU: 15448.5, 0.00256058/step Wall: 15448.5, 0.00256058/step, 2.91622 hours remaining, 208.273438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5900000 601.5394 1816.2133 1684.8780 102.4237 -212543.7781 18295.4288 0.0000 0.0000 34301.8622 -155741.4328 297.4835 -190043.2949 -155640.6193 297.9031 41.3229 79.5399 561561.2774 2.2349 2.3105 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5900000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5900000 WRITING COORDINATES TO RESTART FILE AT STEP 5900000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5900000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 15452.5 LDB: ============== END OF LOAD BALANCING =============== 15452.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15452.5 LDB: ============= START OF LOAD BALANCING ============== 15452.7 LDB: Largest compute 5794 load 0.019710 is 16.5% of average load 0.119506 LDB: Average compute 0.001349 is 1.1% of average load 0.119506 LDB: TIME 15452.7 LOAD: AVG 0.119506 MAX 0.163579 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.453 MB LDB: TIME 15452.7 LOAD: AVG 0.119506 MAX 0.163579 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.652 MB LDB: TIME 15452.7 LOAD: AVG 0.119506 MAX 0.163579 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.652 MB LDB: ============== END OF LOAD BALANCING =============== 15452.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15452.7 PRESSURE: 5901000 108.225 -58.9233 -46.6913 -58.9235 -171.494 -25.9477 -46.6914 -25.9467 89.6747 GPRESSURE: 5901000 116.962 -73.4145 45.0557 -57.841 -179.306 55.3169 -75.116 -119.494 171.614 PRESSAVG: 5901000 -5.89571 9.83214 2.20949 9.83217 -4.67572 -6.71065 2.2095 -6.71067 9.6285 GPRESSAVG: 5901000 -5.71292 10.0878 2.56718 9.89215 -4.35645 -7.01131 2.28848 -6.9139 9.5073 TIMING: 5901000 CPU: 15451.1, 0.00260669/step Wall: 15451.1, 0.00260669/step, 2.96801 hours remaining, 206.843750 MB of memory in use. ENERGY: 5901000 591.9962 1792.2120 1692.5976 96.0258 -212721.3025 18442.8428 0.0000 0.0000 34496.8913 -155608.7368 299.1749 -190105.6281 -155515.9030 298.0142 8.8021 36.4231 561952.4658 -0.3143 -0.1874 PRESSURE: 5902000 110.128 28.9424 -62.1215 28.9421 -63.7127 79.9994 -62.122 79.999 -80.136 GPRESSURE: 5902000 157.071 -6.25963 22.0596 125.408 -31.6509 87.2589 -78.684 59.1189 -64.3296 PRESSAVG: 5902000 -7.5314 -22.9138 13.6376 -22.9138 -6.9896 0.276574 13.6375 0.276585 6.52438 GPRESSAVG: 5902000 -7.55264 -22.5995 13.2268 -23.0126 -7.3389 0.628936 13.3783 0.0156396 6.57131 TIMING: 5902000 CPU: 15453.7, 0.00257027/step Wall: 15453.7, 0.00257027/step, 2.92583 hours remaining, 207.046875 MB of memory in use. ENERGY: 5902000 603.7206 1770.0387 1703.9587 109.4682 -212569.7382 18351.6453 0.0000 0.0000 34349.3767 -155681.5298 297.8956 -190030.9065 -155585.3784 298.4942 -11.2403 20.3635 561814.5453 -2.6655 -2.7734 PRESSURE: 5903000 -66.0903 -39.8892 188.727 -39.8896 -128.939 -18.2799 188.727 -18.2792 -75.4753 GPRESSURE: 5903000 -25.9345 -98.386 187.768 83.5777 -126 -3.63639 135.658 71.0298 -23.7287 PRESSAVG: 5903000 10.8949 -24.7949 -9.22715 -24.7949 5.93597 -9.47291 -9.22719 -9.47293 -8.4434 GPRESSAVG: 5903000 10.3658 -25.0146 -8.94277 -24.6741 6.31185 -9.78733 -9.12065 -8.80475 -8.52488 TIMING: 5903000 CPU: 15456.3, 0.00256571/step Wall: 15456.3, 0.00256571/step, 2.91992 hours remaining, 207.269531 MB of memory in use. ENERGY: 5903000 620.1323 1784.8317 1720.1932 99.8040 -212555.0681 18309.0390 0.0000 0.0000 34407.7986 -155613.2692 298.4023 -190021.0678 -155523.1426 298.5262 -90.1684 -58.5544 564121.7856 2.7958 2.7176 PRESSURE: 5904000 50.0751 -9.48267 80.0887 -9.48268 -54.8138 33.6539 80.0892 33.6535 68.368 GPRESSURE: 5904000 111.026 11.1743 69.4193 -88.7866 -78.3753 46.8846 74.8728 32.6973 129.45 PRESSAVG: 5904000 26.5444 -30.7518 6.37696 -30.7517 -54.0425 -8.81416 6.37692 -8.81418 43.7499 GPRESSAVG: 5904000 26.6268 -30.7247 6.43191 -30.9811 -54.2809 -8.46672 6.02548 -8.86291 43.5777 TIMING: 5904000 CPU: 15458.8, 0.00256372/step Wall: 15458.8, 0.00256372/step, 2.91694 hours remaining, 207.269531 MB of memory in use. ENERGY: 5904000 622.5983 1777.6363 1713.4038 110.8810 -212900.2976 18403.1756 0.0000 0.0000 34667.3020 -155605.3005 300.6528 -190272.6026 -155510.4520 298.7272 21.2098 54.0334 562283.8138 5.4173 5.3079 LDB: ============= START OF LOAD BALANCING ============== 15462.7 LDB: ============== END OF LOAD BALANCING =============== 15462.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15462.7 LDB: ============= START OF LOAD BALANCING ============== 15463 LDB: Largest compute 5826 load 0.021037 is 17.6% of average load 0.119496 LDB: Average compute 0.001349 is 1.1% of average load 0.119496 LDB: TIME 15463 LOAD: AVG 0.119496 MAX 0.161937 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.355 MB LDB: TIME 15463 LOAD: AVG 0.119496 MAX 0.161937 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.355 MB LDB: TIME 15463 LOAD: AVG 0.119496 MAX 0.161937 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.355 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15463 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15463 PRESSURE: 5905000 -24.7268 -47.8808 81.6089 -47.8806 336.201 -124.633 81.611 -124.632 -0.691575 GPRESSURE: 5905000 -3.97152 -59.5668 133.922 -66.812 337.104 -64.279 44.6968 -78.4819 68.8947 PRESSAVG: 5905000 1.88341 13.2628 31.0976 13.2628 -8.08998 -14.2119 31.0976 -14.2118 8.09895 GPRESSAVG: 5905000 1.8886 13.2534 30.6849 13.3786 -8.18677 -13.9389 31.2566 -14.9551 8.3222 TIMING: 5905000 CPU: 15461.4, 0.00257229/step Wall: 15461.4, 0.00257229/step, 2.92599 hours remaining, 208.730469 MB of memory in use. ENERGY: 5905000 589.5306 1819.3436 1706.7389 102.4697 -212733.0815 18496.7663 0.0000 0.0000 34494.5547 -155523.6777 299.1547 -190018.2324 -155425.5944 298.5980 103.5942 134.0090 561515.6545 0.6308 0.6747 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5905000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5905000 WRITING COORDINATES TO RESTART FILE AT STEP 5905000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5905000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5906000 46.6573 167.561 -33.083 167.561 137.01 -48.0823 -33.0835 -48.0824 -107.174 GPRESSURE: 5906000 73.2429 96.3553 -67.6482 175.557 151.552 -82.9751 27.954 -12.366 -34.5967 PRESSAVG: 5906000 17.584 24.057 -21.0361 24.057 -20.9999 -1.12281 -21.0361 -1.1228 4.006 GPRESSAVG: 5906000 17.608 23.7229 -21.0077 24.4746 -21.1625 -1.3652 -21.1242 -0.471084 4.23907 TIMING: 5906000 CPU: 15464, 0.00262963/step Wall: 15464, 0.00262963/step, 2.99048 hours remaining, 209.058594 MB of memory in use. ENERGY: 5906000 631.0934 1791.0684 1705.1782 102.6272 -212771.5295 18332.0036 0.0000 0.0000 34341.3625 -155868.1962 297.8261 -190209.5586 -155767.1905 298.0835 25.4980 63.3994 559570.4782 0.1967 0.2282 PRESSURE: 5907000 -156.073 -15.2965 53.6238 -15.2969 521.561 -76.0419 53.6238 -76.0433 -30.8994 GPRESSURE: 5907000 -100.229 -65.138 79.7702 58.2307 559.719 -109.663 -13.1598 -67.099 -22.8227 PRESSAVG: 5907000 24.9414 22.2145 24.4877 22.2145 0.527793 5.91358 24.4877 5.91359 -14.8583 GPRESSAVG: 5907000 24.792 22.6051 24.6988 22.1419 0.591536 6.07865 24.5694 5.64307 -14.9277 TIMING: 5907000 CPU: 15466.6, 0.00257118/step Wall: 15466.6, 0.00257118/step, 2.92329 hours remaining, 209.261719 MB of memory in use. ENERGY: 5907000 593.2183 1789.4464 1716.6741 109.7548 -213065.5855 18654.1723 0.0000 0.0000 34535.5181 -155666.8015 299.5099 -190202.3196 -155575.3140 298.1871 111.5298 145.5557 561862.5633 3.5370 3.4853 PRESSURE: 5908000 -234.392 -133.524 216.238 -133.525 -172.119 -72.6502 216.237 -72.6485 -251.856 GPRESSURE: 5908000 -241.52 -76.1878 238.806 -76.3487 -139.76 -27.2339 172.425 -46.2436 -178.393 PRESSAVG: 5908000 -16.6827 -10.0105 -4.12867 -10.0105 0.34285 37.0192 -4.12868 37.0192 -4.3825 GPRESSAVG: 5908000 -17.0222 -10.1326 -4.22291 -10.2648 0.523782 36.5497 -4.11608 37.3978 -4.48865 TIMING: 5908000 CPU: 15469.2, 0.00256427/step Wall: 15469.2, 0.00256427/step, 2.91472 hours remaining, 209.261719 MB of memory in use. ENERGY: 5908000 593.6893 1786.6611 1695.3830 108.5777 -211851.4533 17765.4553 0.0000 0.0000 34506.1184 -155395.5684 299.2550 -189901.6868 -155307.1925 298.8452 -219.4557 -186.5578 561632.2857 -6.9074 -6.9957 LDB: ============= START OF LOAD BALANCING ============== 15473.1 LDB: ============== END OF LOAD BALANCING =============== 15473.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15473.1 LDB: ============= START OF LOAD BALANCING ============== 15473.3 LDB: Largest compute 5826 load 0.020283 is 17.0% of average load 0.119518 LDB: Average compute 0.001353 is 1.1% of average load 0.119518 LDB: TIME 15473.3 LOAD: AVG 0.119518 MAX 0.161651 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.91 MB LDB: TIME 15473.3 LOAD: AVG 0.119518 MAX 0.161651 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.91 MB LDB: TIME 15473.3 LOAD: AVG 0.119518 MAX 0.161651 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.91 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15473.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15473.4 PRESSURE: 5909000 31.8668 -44.6284 12.3928 -44.6293 -172.6 41.1421 12.3938 41.1418 43.103 GPRESSURE: 5909000 68.2878 -13.2418 -44.6279 -7.73654 -146.943 46.0708 45.474 -37.702 76.0802 PRESSAVG: 5909000 -3.48489 0.798678 16.3778 0.798662 5.16034 27.8856 16.3778 27.8856 8.27186 GPRESSAVG: 5909000 -3.04799 0.421493 16.5866 1.23093 4.87674 28.02 16.3147 27.7332 8.10283 TIMING: 5909000 CPU: 15471.7, 0.00258028/step Wall: 15471.7, 0.00258028/step, 2.9322 hours remaining, 208.070312 MB of memory in use. ENERGY: 5909000 612.4681 1727.4412 1707.9801 117.5015 -212234.6375 18197.4657 0.0000 0.0000 34464.9767 -155406.8042 298.8982 -189871.7809 -155314.4058 299.5923 -32.5435 -0.8583 562100.5523 3.3158 3.3105 PRESSURE: 5910000 -23.2361 -12.1696 -153.307 -12.1694 -209.76 -28.831 -153.306 -28.8305 -1.19743 GPRESSURE: 5910000 -61.0081 103.412 -173.163 -26.607 -141.883 2.19779 -158.987 -8.46623 64.9868 PRESSAVG: 5910000 11.2786 33.2376 -26.126 33.2376 8.84614 -20.7565 -26.126 -20.7566 -11.8074 GPRESSAVG: 5910000 11.5121 33.5797 -26.0796 32.851 9.02971 -20.6571 -25.9942 -20.7413 -11.7384 TIMING: 5910000 CPU: 15474.3, 0.0025632/step Wall: 15474.3, 0.0025632/step, 2.91208 hours remaining, 208.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5910000 630.7197 1732.6007 1699.1855 92.5528 -212398.4282 18213.5695 0.0000 0.0000 34417.9139 -155611.8861 298.4900 -190029.7999 -155507.7671 299.1006 -78.0645 -45.9681 561324.1970 2.7724 2.9344 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5910000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5910000 WRITING COORDINATES TO RESTART FILE AT STEP 5910000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5910000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5911000 161.306 -0.700277 -3.9965 -0.700986 -41.487 -115.875 -3.99617 -115.873 -30.5943 GPRESSURE: 5911000 235.651 35.9707 57.2521 59.8437 -78.9208 -68.9069 -46.7366 -44.2959 24.0584 PRESSAVG: 5911000 -13.2565 13.1446 2.88802 13.1446 -18.0964 0.295585 2.888 0.295549 15.0734 GPRESSAVG: 5911000 -13.3922 13.4767 2.91544 13.0549 -18.3638 0.242136 3.02861 0.403937 15.6007 TIMING: 5911000 CPU: 15476.9, 0.00257923/step Wall: 15476.9, 0.00257923/step, 2.92958 hours remaining, 208.070312 MB of memory in use. ENERGY: 5911000 621.4597 1737.1022 1718.0699 100.2362 -212561.9826 18622.8310 0.0000 0.0000 34407.7606 -155354.5231 298.4019 -189762.2836 -155259.5827 298.6649 29.7415 60.2630 562601.8758 -5.4265 -5.3851 PRESSURE: 5912000 -153.403 95.3034 -15.9276 95.3036 -29.9801 -4.89173 -15.9289 -4.89157 -137.637 GPRESSURE: 5912000 -153.908 156.37 41.2294 91.0034 11.9499 78.7405 -30.1097 12.8607 -92.0958 PRESSAVG: 5912000 -9.07597 1.03488 4.91124 1.03487 6.49154 22.6633 4.91124 22.6633 15.7205 GPRESSAVG: 5912000 -9.16269 0.676723 4.4425 1.28393 6.78269 22.5358 5.02385 22.5563 15.6114 TIMING: 5912000 CPU: 15479.4, 0.00256623/step Wall: 15479.4, 0.00256623/step, 2.91409 hours remaining, 208.070312 MB of memory in use. ENERGY: 5912000 614.6595 1789.5061 1726.0579 94.9629 -212509.0356 18294.4294 0.0000 0.0000 34211.0331 -155778.3866 296.6958 -189989.4197 -155686.4393 298.2660 -107.0064 -78.0179 562850.3553 4.3787 4.4105 LDB: ============= START OF LOAD BALANCING ============== 15483.4 LDB: ============== END OF LOAD BALANCING =============== 15483.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15483.4 LDB: ============= START OF LOAD BALANCING ============== 15483.6 LDB: Largest compute 5826 load 0.021606 is 18.1% of average load 0.119535 LDB: Average compute 0.001347 is 1.1% of average load 0.119535 LDB: TIME 15483.6 LOAD: AVG 0.119535 MAX 0.161564 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.047 MB LDB: TIME 15483.6 LOAD: AVG 0.119535 MAX 0.161564 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.047 MB LDB: TIME 15483.6 LOAD: AVG 0.119535 MAX 0.161564 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.047 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15483.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15483.6 PRESSURE: 5913000 -107.476 -33.3709 -49.5152 -33.3704 61.7962 16.9793 -49.5158 16.9784 -142.757 GPRESSURE: 5913000 -75.8152 -93.0757 52.54 -61.7194 89.3892 -1.28109 -70.4683 -65.9553 -117.95 PRESSAVG: 5913000 27.4551 21.0941 -19.7759 21.0941 14.6697 16.5146 -19.7759 16.5146 -39.8414 GPRESSAVG: 5913000 27.6801 21.1536 -19.6443 20.6954 14.5501 16.4763 -20.0329 16.5226 -39.7864 TIMING: 5913000 CPU: 15482, 0.00258521/step Wall: 15482, 0.00258521/step, 2.93494 hours remaining, 208.417969 MB of memory in use. ENERGY: 5913000 583.6460 1781.2131 1738.1473 97.8246 -212080.2787 18073.0385 0.0000 0.0000 34272.7698 -155533.6394 297.2312 -189806.4093 -155444.8396 298.5355 -62.8125 -34.7921 563428.4714 0.7611 0.8146 PRESSURE: 5914000 -61.5954 -2.71083 -27.8303 -2.71048 190.674 82.0801 -27.8292 82.0792 -37.0592 GPRESSURE: 5914000 31.7839 -23.3199 9.67782 -20.3463 127.992 62.5708 -80.7064 125.201 23.7599 PRESSAVG: 5914000 9.82463 16.9985 -3.3351 16.9985 -20.8926 2.5727 -3.33509 2.57266 9.34781 GPRESSAVG: 5914000 10.0449 16.7412 -3.30949 17.3579 -20.9684 3.2119 -3.4536 2.23969 9.36954 TIMING: 5914000 CPU: 15484.6, 0.0025609/step Wall: 15484.6, 0.0025609/step, 2.90662 hours remaining, 208.824219 MB of memory in use. ENERGY: 5914000 578.0774 1826.3789 1724.9332 103.2165 -212480.0566 18326.3609 0.0000 0.0000 34348.0695 -155573.0202 297.8843 -189921.0897 -155481.2827 298.4656 30.6731 61.1787 561222.0917 -0.5734 -0.5180 PRESSURE: 5915000 -50.1358 -1.03259 -126.39 -1.0317 68.4098 -63.5475 -126.389 -63.5486 179.363 GPRESSURE: 5915000 -48.0389 69.5649 -129.303 18.1496 128.483 26.299 -87.375 -71.8335 210.129 PRESSAVG: 5915000 3.4585 6.18896 -18.6391 6.18894 24.8789 8.34955 -18.6391 8.34956 -21.0233 GPRESSAVG: 5915000 3.35473 6.31593 -18.9304 6.39513 24.7851 8.13246 -17.9811 8.61163 -20.8026 TIMING: 5915000 CPU: 15487.2, 0.00256419/step Wall: 15487.2, 0.00256419/step, 2.90964 hours remaining, 208.824219 MB of memory in use. ENERGY: 5915000 591.6841 1801.0871 1685.6825 102.0222 -212480.2043 18314.9873 0.0000 0.0000 34413.9320 -155570.8092 298.4555 -189984.7412 -155475.5470 298.9007 65.8790 96.8578 561856.9117 2.4381 2.4457 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5915000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5915000 WRITING COORDINATES TO RESTART FILE AT STEP 5915000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5915000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5916000 -45.4021 116.643 -3.04402 116.642 42.3523 158.543 -3.04422 158.542 -106.497 GPRESSURE: 5916000 -18.003 138.668 93.9134 65.2561 72.6566 176.25 23.1013 132.778 -61.9562 PRESSAVG: 5916000 -50.8307 -5.80159 4.03091 -5.80163 20.4202 -18.7879 4.03089 -18.7879 15.1171 GPRESSAVG: 5916000 -50.7426 -5.71187 4.1248 -5.72116 20.6477 -18.7262 3.51431 -18.4114 15.0077 TIMING: 5916000 CPU: 15489.7, 0.0025813/step Wall: 15489.7, 0.0025813/step, 2.92834 hours remaining, 208.824219 MB of memory in use. ENERGY: 5916000 603.1188 1743.4841 1723.6923 96.9391 -212378.2608 18341.3567 0.0000 0.0000 34556.2066 -155313.4631 299.6893 -189869.6697 -155224.7883 298.6814 -36.5156 -2.4342 561264.7541 -5.0978 -5.0291 LDB: ============= START OF LOAD BALANCING ============== 15493.7 LDB: ============== END OF LOAD BALANCING =============== 15493.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15493.7 LDB: ============= START OF LOAD BALANCING ============== 15493.9 LDB: Largest compute 5794 load 0.019903 is 16.6% of average load 0.119591 LDB: Average compute 0.001351 is 1.1% of average load 0.119591 LDB: TIME 15493.9 LOAD: AVG 0.119591 MAX 0.160088 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.293 MB LDB: TIME 15493.9 LOAD: AVG 0.119591 MAX 0.160088 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.293 MB LDB: TIME 15493.9 LOAD: AVG 0.119591 MAX 0.160088 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.293 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15493.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15493.9 PRESSURE: 5917000 134.359 -91.4972 6.78181 -91.4977 -0.684339 100.673 6.7814 100.674 -80.1774 GPRESSURE: 5917000 162.34 -145.535 84.9789 -1.28568 -3.385 134.896 27.7193 34.0209 -4.34527 PRESSAVG: 5917000 -19.5591 -7.81998 3.09075 -7.81995 -3.42832 11.816 3.09074 11.816 33.5261 GPRESSAVG: 5917000 -19.117 -7.71497 3.13396 -7.73775 -3.3112 11.7227 3.54046 12.1551 33.4571 TIMING: 5917000 CPU: 15492.3, 0.00257338/step Wall: 15492.3, 0.00257338/step, 2.91864 hours remaining, 208.070312 MB of memory in use. ENERGY: 5917000 593.6970 1812.1323 1678.2182 97.2496 -212439.4210 18466.8083 0.0000 0.0000 34260.1492 -155531.1664 297.1218 -189791.3156 -155435.5484 298.6766 17.8324 51.5365 562333.8945 3.5129 3.6763 PRESSURE: 5918000 348.96 7.47169 -83.5844 7.47247 -107.726 -10.5151 -83.5848 -10.5146 -12.1823 GPRESSURE: 5918000 302.665 7.00742 -30.3458 -12.867 -16.1772 -81.0848 -34.1177 96.9384 45.4587 PRESSAVG: 5918000 36.0111 4.73976 -3.73054 4.73974 -16.5803 -1.8679 -3.73053 -1.86791 -6.24019 GPRESSAVG: 5918000 35.8046 4.17785 -3.54027 5.37296 -16.5758 -1.74346 -3.94922 -2.43358 -6.01726 TIMING: 5918000 CPU: 15494.9, 0.00256707/step Wall: 15494.9, 0.00256707/step, 2.91077 hours remaining, 208.273438 MB of memory in use. ENERGY: 5918000 605.0725 1788.3243 1682.3836 97.4820 -212421.9763 18272.3865 0.0000 0.0000 34515.6441 -155460.6834 299.3376 -189976.3275 -155369.6218 298.3996 76.3505 110.6490 561542.3394 4.3969 4.4038 PRESSURE: 5919000 51.4586 -5.34611 191.45 -5.34565 -120.121 -84.0104 191.45 -84.0097 -76.9187 GPRESSURE: 5919000 114.024 -38.5212 207.714 36.849 -105.779 -42.6307 177.132 -103.397 -44.8975 PRESSAVG: 5919000 17.4387 -30.3688 22.918 -30.3687 -15.0343 20.5568 22.918 20.5569 -9.67269 GPRESSAVG: 5919000 17.5674 -29.9403 22.8155 -30.7481 -15.2174 20.5274 22.9904 21.269 -9.72795 TIMING: 5919000 CPU: 15497.4, 0.00256835/step Wall: 15497.4, 0.00256835/step, 2.91152 hours remaining, 208.273438 MB of memory in use. ENERGY: 5919000 608.1118 1748.4419 1673.2755 91.7388 -212686.6773 18356.8099 0.0000 0.0000 34496.0417 -155712.2578 299.1676 -190208.2995 -155617.5144 298.4437 -48.5271 -12.2176 561698.6676 -2.4228 -2.4593 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5920000 WRITING COORDINATES TO RESTART FILE AT STEP 5920000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5920000 -276.577 12.0342 118.445 12.0338 -18.598 64.8679 118.445 64.8678 -17.9914 GPRESSURE: 5920000 -301.08 -92.5722 113.426 64.3129 75.33 3.14449 102.589 131.619 13.5033 PRESSAVG: 5920000 -17.453 37.3336 -14.7466 37.3336 4.05336 -40.0831 -14.7465 -40.0831 11.7929 GPRESSAVG: 5920000 -17.6876 37.2717 -14.3893 37.3223 4.00123 -39.9575 -14.7751 -40.3334 11.686 TIMING: 5920000 CPU: 15500.2, 0.00273893/step Wall: 15500.2, 0.00273893/step, 3.10412 hours remaining, 208.398438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5920000 574.9038 1792.8212 1699.5432 101.4029 -212316.9791 18249.4914 0.0000 0.0000 34424.2823 -155474.5342 298.5452 -189898.8165 -155382.1767 298.8111 -104.3889 -70.7490 564222.7767 -0.5356 -0.6668 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5920000 WRITING VELOCITIES TO RESTART FILE AT STEP 5920000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 15504.1 LDB: ============== END OF LOAD BALANCING =============== 15504.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15504.1 LDB: ============= START OF LOAD BALANCING ============== 15504.4 LDB: Largest compute 5826 load 0.022556 is 18.9% of average load 0.119602 LDB: Average compute 0.001348 is 1.1% of average load 0.119602 LDB: TIME 15504.4 LOAD: AVG 0.119602 MAX 0.161237 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.07 MB LDB: TIME 15504.4 LOAD: AVG 0.119602 MAX 0.161237 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.07 MB LDB: TIME 15504.4 LOAD: AVG 0.119602 MAX 0.161237 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.07 MB LDB: ============== END OF LOAD BALANCING =============== 15504.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15504.4 PRESSURE: 5921000 -5.48744 123.433 -5.69438 123.433 -46.7654 -52.3882 -5.69389 -52.3896 42.7319 GPRESSURE: 5921000 14.6655 146.848 20.7046 110.088 -34.8582 -54.1304 -21.4395 17.0726 103.087 PRESSAVG: 5921000 11.3105 -8.43408 2.6476 -8.43407 -22.4382 -1.54964 2.64763 -1.54962 -0.0959645 GPRESSAVG: 5921000 11.4643 -8.14181 2.5645 -8.58704 -22.3578 -1.55208 2.63704 -1.57183 -0.271896 TIMING: 5921000 CPU: 15502.8, 0.00259182/step Wall: 15502.8, 0.00259182/step, 2.93668 hours remaining, 207.808594 MB of memory in use. ENERGY: 5921000 594.5351 1841.9787 1710.1369 104.4807 -212631.9652 18348.3737 0.0000 0.0000 34425.8859 -155606.5742 298.5591 -190032.4601 -155516.0707 298.8584 -3.1737 27.6313 560835.6641 -3.7412 -3.7218 PRESSURE: 5922000 -440.65 50.7343 113.618 50.7348 -2.16024 -30.4476 113.617 -30.4462 -88.7562 GPRESSURE: 5922000 -381.007 83.4607 194.573 92.205 -5.03526 -34.7064 44.7426 31.1917 -54.0852 PRESSAVG: 5922000 -17.3412 -47.6271 51.1746 -47.6271 50.7836 -0.395627 51.1745 -0.395618 -13.4472 GPRESSAVG: 5922000 -17.3276 -47.2451 51.1762 -47.8235 50.7564 -0.318443 51.5041 -0.638227 -13.5914 TIMING: 5922000 CPU: 15505.3, 0.00256906/step Wall: 15505.3, 0.00256906/step, 2.91017 hours remaining, 208.019531 MB of memory in use. ENERGY: 5922000 629.7853 1792.0437 1697.8300 103.4475 -212151.6448 18219.3773 0.0000 0.0000 34318.8972 -155390.2637 297.6313 -189709.1610 -155295.3125 299.0833 -177.1889 -146.7093 561958.9809 6.6651 6.6125 PRESSURE: 5923000 -78.1053 -14.252 -36.7569 -14.251 -185.823 54.6787 -36.7573 54.6785 -173.918 GPRESSURE: 5923000 -19.1149 -34.3512 -9.70348 -24.9718 -168.861 -24.8368 -34.8404 187.863 -148.154 PRESSAVG: 5923000 -7.3442 4.392 31.9346 4.39196 -2.48867 -14.2002 31.9346 -14.2002 -1.54904 GPRESSAVG: 5923000 -7.37824 4.27391 31.6849 4.34732 -2.46808 -14.0784 31.87 -14.2986 -1.41331 TIMING: 5923000 CPU: 15507.9, 0.0025595/step Wall: 15507.9, 0.0025595/step, 2.89864 hours remaining, 208.019531 MB of memory in use. ENERGY: 5923000 601.3182 1769.2307 1685.5974 91.0845 -212182.1073 18075.6055 0.0000 0.0000 34479.9622 -155479.3089 299.0281 -189959.2711 -155380.3279 298.8337 -145.9488 -112.0433 561935.3313 -3.7940 -3.7532 PRESSURE: 5924000 -0.395526 -34.6625 -41.8073 -34.6623 319.842 63.8445 -41.8069 63.8447 -67.7197 GPRESSURE: 5924000 64.5305 9.83974 -58.0505 -57.2429 365.154 90.7334 -74.1729 14.7973 -63.6136 PRESSAVG: 5924000 22.5932 -23.1937 -0.913101 -23.1937 2.07698 1.26259 -0.913149 1.26255 4.1335 GPRESSAVG: 5924000 22.5914 -22.9636 -0.843812 -23.0797 2.32174 1.32073 -1.17629 1.4558 3.86386 TIMING: 5924000 CPU: 15510.5, 0.00256384/step Wall: 15510.5, 0.00256384/step, 2.90284 hours remaining, 208.019531 MB of memory in use. ENERGY: 5924000 631.3910 1781.6077 1726.5881 92.3485 -212706.1344 18494.2989 0.0000 0.0000 34619.2622 -155360.6380 300.2362 -189979.9002 -155258.3900 299.0188 83.9089 122.0238 560981.6763 9.6012 9.5923 LDB: ============= START OF LOAD BALANCING ============== 15514.4 LDB: ============== END OF LOAD BALANCING =============== 15514.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15514.4 LDB: ============= START OF LOAD BALANCING ============== 15514.7 LDB: Largest compute 5826 load 0.022483 is 18.8% of average load 0.119596 LDB: Average compute 0.001352 is 1.1% of average load 0.119596 LDB: TIME 15514.7 LOAD: AVG 0.119596 MAX 0.161396 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.543 MB LDB: TIME 15514.7 LOAD: AVG 0.119596 MAX 0.161396 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.543 MB LDB: TIME 15514.7 LOAD: AVG 0.119596 MAX 0.161396 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.543 MB LDB: ============== END OF LOAD BALANCING =============== 15514.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15514.7 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5925000 WRITING COORDINATES TO RESTART FILE AT STEP 5925000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5925000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5925000 83.2173 -88.8672 74.5171 -88.8669 47.7388 -26.203 74.5162 -26.2017 215.347 GPRESSURE: 5925000 114.616 -122.768 96.1447 -23.112 96.9928 -116.236 50.2625 -1.14861 226.477 PRESSAVG: 5925000 -24.567 -13.5071 17.6543 -13.5071 26.0661 0.177719 17.6543 0.177728 14.345 GPRESSAVG: 5925000 -24.2705 -14.0297 17.7338 -13.3826 26.0297 0.655995 18.0318 -0.0933462 14.411 TIMING: 5925000 CPU: 15513.1, 0.00259699/step Wall: 15513.1, 0.00259699/step, 2.93965 hours remaining, 208.382812 MB of memory in use. ENERGY: 5925000 614.7038 1822.4457 1709.1696 89.2882 -212536.4112 18540.0305 0.0000 0.0000 34257.5684 -155503.2049 297.0994 -189760.7734 -155412.2449 299.0372 115.4343 146.0286 561932.1118 5.2814 5.3901 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5925000 PRESSURE: 5926000 -230.093 -69.6042 40.8942 -69.6043 160.2 11.8042 40.8937 11.802 -43.7824 GPRESSURE: 5926000 -124.25 -61.6218 77.5954 -110.637 181.778 3.48549 -8.8982 -64.6916 -71.5919 PRESSAVG: 5926000 14.1982 -17.4714 9.1626 -17.4714 -4.75641 -12.6874 9.1626 -12.6874 3.41292 GPRESSAVG: 5926000 14.0044 -17.5785 9.36038 -17.3226 -4.74713 -13.1129 8.95724 -12.3787 3.45219 TIMING: 5926000 CPU: 15515.6, 0.00256629/step Wall: 15515.6, 0.00256629/step, 2.90419 hours remaining, 208.382812 MB of memory in use. ENERGY: 5926000 619.4682 1779.1223 1686.6464 87.2101 -212088.2410 18233.8687 0.0000 0.0000 34328.9429 -155352.9823 297.7184 -189681.9253 -155263.8321 298.6171 -37.8918 -4.6879 561335.7987 4.2849 4.2365 PRESSURE: 5927000 307.913 119.238 20.5386 119.238 -225.093 -22.4902 20.5393 -22.4905 -221.87 GPRESSURE: 5927000 274.147 120.722 23.5732 142.707 -130.686 -73.0043 -15.541 -2.39682 -182.204 PRESSAVG: 5927000 14.6208 -1.63933 29.1123 -1.63936 13.8778 10.7809 29.1123 10.7809 -23.3933 GPRESSAVG: 5927000 14.4129 -1.6069 29.1265 -1.83983 13.936 10.5752 28.7228 10.7836 -23.3237 TIMING: 5927000 CPU: 15518.2, 0.00255846/step Wall: 15518.2, 0.00255846/step, 2.89461 hours remaining, 208.382812 MB of memory in use. ENERGY: 5927000 588.3349 1743.4057 1681.7585 98.0949 -212290.1080 18297.9019 0.0000 0.0000 34519.1735 -155361.4386 299.3682 -189880.6121 -155268.7561 299.2821 -46.3499 -12.9146 561932.4758 1.7018 1.6751 PRESSURE: 5928000 -116.201 37.4328 -187.241 37.4322 54.0634 30.2657 -187.241 30.267 130.839 GPRESSURE: 5928000 -82.3463 -35.719 -207.018 -13.3662 74.9608 -49.2786 -177.209 88.8941 175.261 PRESSAVG: 5928000 -24.7263 10.6896 3.75702 10.6896 -5.90092 21.4918 3.75702 21.4919 29.8943 GPRESSAVG: 5928000 -24.5073 10.4714 3.52146 10.8118 -5.93211 21.5772 4.02027 21.4374 29.6082 TIMING: 5928000 CPU: 15520.8, 0.00256313/step Wall: 15520.8, 0.00256313/step, 2.89919 hours remaining, 208.382812 MB of memory in use. ENERGY: 5928000 651.8460 1768.7414 1681.2468 102.2427 -212786.0914 18551.9711 0.0000 0.0000 34706.9337 -155323.1097 300.9965 -190030.0433 -155223.5317 299.2447 22.9007 55.9585 561455.6253 -0.2443 -0.2770 LDB: ============= START OF LOAD BALANCING ============== 15524.7 LDB: ============== END OF LOAD BALANCING =============== 15524.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15524.7 LDB: ============= START OF LOAD BALANCING ============== 15524.9 LDB: Largest compute 5826 load 0.021845 is 18.3% of average load 0.119677 LDB: Average compute 0.001342 is 1.1% of average load 0.119677 LDB: TIME 15524.9 LOAD: AVG 0.119677 MAX 0.162832 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 211.418 MB LDB: TIME 15524.9 LOAD: AVG 0.119677 MAX 0.162832 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.438 MB LDB: TIME 15524.9 LOAD: AVG 0.119677 MAX 0.162832 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.438 MB LDB: ============== END OF LOAD BALANCING =============== 15524.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15524.9 PRESSURE: 5929000 -272.458 -13.7192 -256.698 -13.7185 123.681 -74.1973 -256.699 -74.1959 -215.986 GPRESSURE: 5929000 -214.999 -21.5108 -268.059 -48.2744 148.493 -31.4946 -213.139 -3.1029 -192.282 PRESSAVG: 5929000 -31.4365 8.12777 -18.4529 8.12777 12.7474 3.99487 -18.4528 3.99486 9.46469 GPRESSAVG: 5929000 -31.553 8.40462 -18.4207 7.92637 12.6282 4.57375 -18.8263 3.51217 9.70668 TIMING: 5929000 CPU: 15523.3, 0.0025739/step Wall: 15523.3, 0.0025739/step, 2.91065 hours remaining, 207.593750 MB of memory in use. ENERGY: 5929000 622.8391 1768.5977 1696.6396 94.5197 -212278.5387 18188.4057 0.0000 0.0000 34538.8954 -155368.6415 299.5392 -189907.5368 -155279.4213 299.3968 -121.5877 -86.2629 561546.3495 -3.0748 -3.0727 PRESSURE: 5930000 74.8793 148.436 -75.2618 148.437 -101.636 144.296 -75.2616 144.298 255.809 GPRESSURE: 5930000 121.567 34.4501 -15.5966 250.601 -94.0891 106.64 -137.351 179.168 286.251 PRESSAVG: 5930000 2.83966 1.15448 -22.4784 1.15448 -37.7278 -29.8537 -22.4784 -29.8537 30.5396 GPRESSAVG: 5930000 2.81513 0.862864 -22.6085 1.2373 -37.744 -30.1329 -22.1641 -29.6971 30.8554 TIMING: 5930000 CPU: 15525.9, 0.00256285/step Wall: 15525.9, 0.00256285/step, 2.89745 hours remaining, 207.593750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5930000 597.9346 1794.9212 1694.9029 103.7457 -212399.4942 18262.5574 0.0000 0.0000 34518.0163 -155427.4163 299.3581 -189945.4325 -155334.9926 299.2419 76.3507 104.5766 559688.9365 -1.4495 -1.3578 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5930000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5930000 WRITING COORDINATES TO RESTART FILE AT STEP 5930000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5930000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5931000 482.884 86.7818 -78.4134 86.7823 96.5562 -17.9005 -78.4142 -17.9017 65.5283 GPRESSURE: 5931000 481.275 95.3729 -45.9407 163.623 184.296 -27.1781 -124.197 28.5158 65.5138 PRESSAVG: 5931000 4.1024 -15.1495 32.2698 -15.1495 2.26384 -0.0140084 32.2698 -0.0139923 17.4287 GPRESSAVG: 5931000 4.20423 -14.6583 32.3779 -15.1352 2.59903 -0.158381 32.3124 -0.287251 17.0069 TIMING: 5931000 CPU: 15528.5, 0.00257786/step Wall: 15528.5, 0.00257786/step, 2.91369 hours remaining, 207.593750 MB of memory in use. ENERGY: 5931000 576.6603 1760.1619 1718.4609 92.4519 -212347.9138 18445.3475 0.0000 0.0000 34522.2030 -155232.6282 299.3944 -189754.8312 -155137.1092 299.7186 214.9896 243.6950 561005.8943 7.9316 7.9367 PRESSURE: 5932000 -272.383 -168.092 -84.044 -168.092 -164.694 -11.6735 -84.0435 -11.672 -107.392 GPRESSURE: 5932000 -247.803 -158.046 -35.897 -139.719 -150.836 -44.3591 -84.0858 10.4642 -44.7521 PRESSAVG: 5932000 39.7732 13.6116 13.9654 13.6116 -39.8165 -45.5988 13.9655 -45.5988 8.10731 GPRESSAVG: 5932000 39.7011 13.1121 13.6421 13.7391 -39.6995 -45.6507 13.8876 -45.1358 8.14531 TIMING: 5932000 CPU: 15531, 0.00255993/step Wall: 15531, 0.00255993/step, 2.89272 hours remaining, 207.593750 MB of memory in use. ENERGY: 5932000 645.9205 1835.0339 1714.8814 92.5743 -211868.4903 17988.2687 0.0000 0.0000 34435.2449 -155156.5665 298.6403 -189591.8115 -155056.8199 299.7725 -181.4898 -147.7971 562577.0666 2.6880 2.7157 LDB: ============= START OF LOAD BALANCING ============== 15535 LDB: ============== END OF LOAD BALANCING =============== 15535 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15535 LDB: ============= START OF LOAD BALANCING ============== 15535.2 LDB: Largest compute 5826 load 0.022463 is 18.8% of average load 0.119617 LDB: Average compute 0.001346 is 1.1% of average load 0.119617 LDB: TIME 15535.2 LOAD: AVG 0.119617 MAX 0.166802 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.59 MB LDB: TIME 15535.2 LOAD: AVG 0.119617 MAX 0.166802 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.59 MB LDB: TIME 15535.2 LOAD: AVG 0.119617 MAX 0.166802 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.59 MB LDB: ============== END OF LOAD BALANCING =============== 15535.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15535.2 PRESSURE: 5933000 -95.0446 98.0649 -17.4413 98.0655 -115.625 -86.4903 -17.4419 -86.4914 64.1886 GPRESSURE: 5933000 -53.7874 111.572 36.4574 47.9846 -129.977 -71.6147 -68.7474 -158.604 128.355 PRESSAVG: 5933000 -6.19683 -20.356 13.4547 -20.356 16.4586 20.9807 13.4548 20.9807 -11.7199 GPRESSAVG: 5933000 -6.0361 -20.0186 13.6936 -20.4367 16.1753 20.647 13.3357 21.0272 -11.7361 TIMING: 5933000 CPU: 15533.6, 0.00257952/step Wall: 15533.6, 0.00257952/step, 2.91415 hours remaining, 207.816406 MB of memory in use. ENERGY: 5933000 633.8082 1710.5596 1720.9575 101.1151 -212281.2483 18277.8110 0.0000 0.0000 34355.9432 -155481.0538 297.9526 -189836.9969 -155386.4939 299.0473 -48.8271 -18.4698 560865.9859 -0.4860 -0.5323 PRESSURE: 5934000 -4.92481 125.24 123.214 125.24 -152.044 -235.762 123.213 -235.764 -33.2784 GPRESSURE: 5934000 14.6802 86.4639 144.306 143.966 -90.7724 -232.605 91.8896 -216.894 -15.8786 PRESSAVG: 5934000 -8.05391 -14.6045 -19.2584 -14.6045 -3.92462 -6.8824 -19.2584 -6.88236 22.0328 GPRESSAVG: 5934000 -8.1511 -14.9164 -19.0555 -14.5139 -3.86483 -6.69914 -19.3743 -7.10227 21.8439 TIMING: 5934000 CPU: 15536.2, 0.00256443/step Wall: 15536.2, 0.00256443/step, 2.89639 hours remaining, 208.089844 MB of memory in use. ENERGY: 5934000 603.4408 1767.8130 1696.4855 99.5637 -212532.3853 18268.8922 0.0000 0.0000 34509.9273 -155586.2629 299.2880 -190096.1902 -155489.4553 297.9600 -63.4157 -30.6569 560436.7803 3.3514 3.2760 PRESSURE: 5935000 -147.51 -6.6443 -230.203 -6.6442 -6.36083 89.0875 -230.203 89.0876 169.075 GPRESSURE: 5935000 -165.35 21.8733 -146.968 -25.7526 68.6679 79.1217 -139.927 82.3374 217.605 PRESSAVG: 5935000 -15.0214 0.269426 -9.13682 0.269473 -4.60067 -9.35782 -9.13682 -9.35778 20.1615 GPRESSAVG: 5935000 -14.9896 0.671028 -9.27239 0.304673 -4.83932 -8.75843 -8.81882 -9.55922 20.5564 TIMING: 5935000 CPU: 15538.7, 0.00256257/step Wall: 15538.7, 0.00256257/step, 2.89357 hours remaining, 208.109375 MB of memory in use. ENERGY: 5935000 615.9329 1790.1073 1675.6238 88.9338 -212519.6553 18437.0496 0.0000 0.0000 34547.6150 -155364.3930 299.6148 -189912.0080 -155269.9076 298.5257 5.0680 40.3076 562718.8758 0.1798 0.2425 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5935000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5935000 WRITING COORDINATES TO RESTART FILE AT STEP 5935000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5935000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5936000 65.057 -132.299 7.93524 -132.299 189.9 -126.703 7.93573 -126.703 -4.33915 GPRESSURE: 5936000 38.8437 -244.65 -4.04564 -148.122 270.553 -205.506 -15.2373 -62.1993 39.6732 PRESSAVG: 5936000 -18.3221 11.2764 -4.02431 11.2764 10.0289 6.74523 -4.02428 6.74528 6.06973 GPRESSAVG: 5936000 -18.2291 11.0366 -4.00903 10.9138 10.391 6.66537 -4.18097 6.79616 5.71693 TIMING: 5936000 CPU: 15541.4, 0.00266182/step Wall: 15541.4, 0.00266182/step, 3.0049 hours remaining, 208.109375 MB of memory in use. ENERGY: 5936000 599.2129 1811.8684 1704.9678 101.9223 -212722.6569 18376.7991 0.0000 0.0000 34499.5357 -155628.3507 299.1979 -190127.8864 -155536.3962 299.0532 83.5394 116.3566 560085.4840 -0.7411 -0.7071 LDB: ============= START OF LOAD BALANCING ============== 15545.3 LDB: ============== END OF LOAD BALANCING =============== 15545.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15545.3 LDB: ============= START OF LOAD BALANCING ============== 15545.6 LDB: Largest compute 5826 load 0.021787 is 18.2% of average load 0.119527 LDB: Average compute 0.001355 is 1.1% of average load 0.119527 LDB: TIME 15545.6 LOAD: AVG 0.119527 MAX 0.161628 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.824 MB LDB: TIME 15545.6 LOAD: AVG 0.119527 MAX 0.161628 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.863 MB LDB: TIME 15545.6 LOAD: AVG 0.119527 MAX 0.161628 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.863 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15545.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15545.6 PRESSURE: 5937000 -79.0855 -88.5736 -131.537 -88.5735 -268.383 -206.537 -131.537 -206.536 72.4897 GPRESSURE: 5937000 -49.5243 -67.0244 -178.275 -6.71631 -252.433 -183.255 -90.1397 -189.366 128.979 PRESSAVG: 5937000 25.1056 11.5529 -25.8823 11.5529 12.61 -3.30853 -25.8823 -3.30851 -18.551 GPRESSAVG: 5937000 25.1153 10.9048 -25.9292 11.9085 12.7475 -2.93743 -25.7357 -3.26956 -18.662 TIMING: 5937000 CPU: 15544, 0.00257937/step Wall: 15544, 0.00257937/step, 2.91111 hours remaining, 209.578125 MB of memory in use. ENERGY: 5937000 636.1244 1782.2082 1694.9241 101.5482 -212201.2918 18192.9019 0.0000 0.0000 34410.5800 -155383.0050 298.4264 -189793.5850 -155297.4505 299.0685 -91.6597 -57.6595 562174.0646 6.3882 6.4003 PRESSURE: 5938000 -45.404 -58.1894 4.80963 -58.1895 85.6351 79.4279 4.81007 79.4286 -153.707 GPRESSURE: 5938000 -1.49907 -30.2151 58.5236 -70.9386 73.6705 51.2473 -37.9045 73.0219 -91.1844 PRESSAVG: 5938000 51.4981 20.6631 3.52522 20.663 -11.6131 1.87545 3.52524 1.87544 -30.5934 GPRESSAVG: 5938000 51.6419 20.8808 3.79372 20.639 -11.7555 1.69861 3.97375 1.34065 -30.5476 TIMING: 5938000 CPU: 15546.5, 0.00255645/step Wall: 15546.5, 0.00255645/step, 2.88453 hours remaining, 209.984375 MB of memory in use. ENERGY: 5938000 597.8336 1731.4086 1679.0103 101.6814 -212368.8463 18246.5745 0.0000 0.0000 34283.7246 -155728.6133 297.3262 -190012.3379 -155637.1034 298.4806 -37.8254 -6.3377 562975.6438 3.0972 3.1129 PRESSURE: 5939000 -189.318 -8.5252 -129.887 -8.52369 126.252 -20.9255 -129.886 -20.9257 258.508 GPRESSURE: 5939000 -156.846 -22.9424 -200.892 -31.819 204.622 15.3935 -33.902 -73.4291 243.938 PRESSAVG: 5939000 -17.2092 6.06755 -9.07558 6.06753 34.772 -21.3659 -9.07556 -21.3658 -5.68503 GPRESSAVG: 5939000 -17.461 6.27099 -9.3455 6.25813 34.9121 -21.3162 -9.49227 -21.0073 -5.74144 TIMING: 5939000 CPU: 15549.1, 0.00256769/step Wall: 15549.1, 0.00256769/step, 2.89649 hours remaining, 209.984375 MB of memory in use. ENERGY: 5939000 601.9429 1776.2975 1688.7508 90.1628 -212457.4756 18375.3467 0.0000 0.0000 34418.7537 -155506.2211 298.4973 -189924.9748 -155415.4068 298.5871 65.1471 97.2379 562114.7931 3.9593 3.9032 PRESSURE: 5940000 -379.045 -34.8728 62.6062 -34.874 -219.975 86.4643 62.6067 86.4649 30.9887 GPRESSURE: 5940000 -369.352 -68.3216 41.9301 97.7253 -217.156 77.6905 73.117 -10.3622 112.091 PRESSAVG: 5940000 5.03937 -11.7921 -18.1204 -11.7921 2.37943 10.3168 -18.1204 10.3168 -14.5789 GPRESSAVG: 5940000 5.02029 -11.9393 -17.8869 -11.852 2.38139 10.2755 -17.8648 10.1922 -14.6253 TIMING: 5940000 CPU: 15551.7, 0.0025711/step Wall: 15551.7, 0.0025711/step, 2.89963 hours remaining, 209.984375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5940000 630.3649 1823.8956 1703.0522 103.1581 -212022.0280 17977.8313 0.0000 0.0000 34338.3666 -155445.3594 297.8001 -189783.7260 -155343.1920 298.9433 -189.3439 -158.1388 562083.1880 -2.3867 -2.4079 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5940000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5940000 WRITING COORDINATES TO RESTART FILE AT STEP 5940000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5940000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 15555.6 LDB: ============== END OF LOAD BALANCING =============== 15555.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15555.6 LDB: ============= START OF LOAD BALANCING ============== 15555.9 LDB: Largest compute 5826 load 0.023727 is 19.9% of average load 0.119505 LDB: Average compute 0.001343 is 1.1% of average load 0.119505 LDB: TIME 15555.9 LOAD: AVG 0.119505 MAX 0.161457 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.938 MB LDB: TIME 15555.9 LOAD: AVG 0.119505 MAX 0.161457 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.008 MB LDB: TIME 15555.9 LOAD: AVG 0.119505 MAX 0.161457 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.008 MB LDB: ============== END OF LOAD BALANCING =============== 15555.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15555.9 PRESSURE: 5941000 -216.533 5.64616 212.054 5.64503 138.775 -187.13 212.054 -187.132 194.02 GPRESSURE: 5941000 -152.747 65.7972 168.385 -5.58388 176.406 -197.634 181.998 -99.8636 190.554 PRESSAVG: 5941000 16.158 -13.2701 -27.0657 -13.2702 6.33433 11.4768 -27.0657 11.4768 -21.1574 GPRESSAVG: 5941000 16.4871 -13.374 -27.086 -13.2387 6.05903 11.6425 -26.6405 11.7863 -21.0063 TIMING: 5941000 CPU: 15554.3, 0.00259996/step Wall: 15554.3, 0.00259996/step, 2.93145 hours remaining, 207.480469 MB of memory in use. ENERGY: 5941000 621.8069 1789.9314 1703.5575 101.2268 -212377.1287 18329.6960 0.0000 0.0000 34446.9797 -155383.9304 298.7421 -189830.9101 -155287.5290 299.7615 38.7541 71.4047 563078.0834 0.4450 0.5133 PRESSURE: 5942000 -195.508 117.81 -103.066 117.809 -192.508 138.198 -103.066 138.198 -10.3969 GPRESSURE: 5942000 -132.499 132.259 -47.9244 96.9936 -168.314 178.209 -78.3662 107.321 10.2578 PRESSAVG: 5942000 -42.6333 -19.6172 30.0468 -19.6172 7.08942 30.4424 30.0468 30.4424 49.9878 GPRESSAVG: 5942000 -42.8806 -19.7536 29.9707 -19.6966 7.22723 30.49 29.7729 30.3852 49.8088 TIMING: 5942000 CPU: 15556.8, 0.00256986/step Wall: 15556.8, 0.00256986/step, 2.89681 hours remaining, 207.683594 MB of memory in use. ENERGY: 5942000 608.6436 1749.5024 1712.8678 107.9281 -212296.7829 18251.4251 0.0000 0.0000 34635.3226 -155231.0934 300.3755 -189866.4160 -155133.8864 299.7726 -132.8042 -96.8519 562605.1998 4.8147 4.7185 PRESSURE: 5943000 -36.1321 -26.405 -90.6233 -26.4055 -54.5741 89.9241 -90.6227 89.9254 0.132659 GPRESSURE: 5943000 -0.443454 -15.0862 17.9637 -52.0466 -12.9929 147.612 -152.725 87.2055 18.1747 PRESSAVG: 5943000 11.0909 10.6953 1.26514 10.6953 10.3789 42.6303 1.26515 42.6303 -28.3432 GPRESSAVG: 5943000 10.8772 11.0343 1.3721 10.3872 10.3932 43.1034 1.34529 42.4958 -28.3882 TIMING: 5943000 CPU: 15559.4, 0.00256334/step Wall: 15559.4, 0.00256334/step, 2.88875 hours remaining, 207.683594 MB of memory in use. ENERGY: 5943000 592.1030 1795.5659 1709.6515 104.4737 -212193.4417 18203.7638 0.0000 0.0000 34582.7879 -155205.0958 299.9199 -189787.8837 -155118.9128 299.1935 -30.1912 1.5794 563263.8638 -2.2911 -2.3726 PRESSURE: 5944000 -151.671 -100.976 -11.1339 -100.977 66.6015 -15.4865 -11.1337 -15.4891 15.4 GPRESSURE: 5944000 -110.918 -55.4998 75.9741 -141.253 69.0915 -11.4555 -6.65672 -42.3623 58.427 PRESSAVG: 5944000 5.13388 -13.8289 16.9806 -13.8289 9.3755 -3.76474 16.9806 -3.76468 -19.4946 GPRESSAVG: 5944000 5.13298 -13.888 16.7231 -13.5251 9.37733 -4.40245 17.0601 -3.81369 -19.5517 TIMING: 5944000 CPU: 15562, 0.00256531/step Wall: 15562, 0.00256531/step, 2.89025 hours remaining, 207.683594 MB of memory in use. ENERGY: 5944000 581.3452 1790.9902 1724.6028 96.4229 -212515.9866 18279.3008 0.0000 0.0000 34412.8587 -155630.4660 298.4462 -190043.3247 -155538.1638 299.2895 -23.2232 5.5337 561230.2030 -1.6617 -1.6804 LDB: ============= START OF LOAD BALANCING ============== 15565.9 LDB: ============== END OF LOAD BALANCING =============== 15565.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15565.9 LDB: ============= START OF LOAD BALANCING ============== 15566.2 LDB: Largest compute 5826 load 0.023327 is 19.5% of average load 0.119613 LDB: Average compute 0.001342 is 1.1% of average load 0.119613 LDB: TIME 15566.2 LOAD: AVG 0.119613 MAX 0.161253 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.211 MB LDB: TIME 15566.2 LOAD: AVG 0.119613 MAX 0.161253 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.211 MB LDB: TIME 15566.2 LOAD: AVG 0.119613 MAX 0.161253 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.211 MB LDB: ============== END OF LOAD BALANCING =============== 15566.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15566.2 PRESSURE: 5945000 126.007 80.3145 -53.5411 80.3141 59.4638 -104.514 -53.5416 -104.515 16.5564 GPRESSURE: 5945000 130.066 100.396 -59.5906 -16.3733 80.3117 -171.104 -47.8581 -188.185 87.2699 PRESSAVG: 5945000 17.7157 -13.3418 35.9922 -13.3418 -42.2433 -26.6049 35.9922 -26.6049 27.7103 GPRESSAVG: 5945000 17.7721 -13.8739 35.7867 -13.5524 -42.2269 -26.6154 35.9675 -26.4842 27.5182 TIMING: 5945000 CPU: 15564.5, 0.00257604/step Wall: 15564.5, 0.00257604/step, 2.90163 hours remaining, 208.183594 MB of memory in use. ENERGY: 5945000 587.2639 1827.1181 1731.7539 98.6852 -212204.5676 18204.5218 0.0000 0.0000 34434.5562 -155320.6685 298.6343 -189755.2247 -155229.7052 298.6846 67.3425 99.2160 561981.1671 1.0609 1.0211 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5945000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5945000 WRITING COORDINATES TO RESTART FILE AT STEP 5945000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5945000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5946000 93.7976 78.0613 54.2613 78.0607 -99.9783 5.1325 54.2609 5.13281 52.912 GPRESSURE: 5946000 133.447 24.6964 64.7532 85.4064 -71.8184 26.004 20.8846 -9.0161 84.7002 PRESSAVG: 5946000 10.2614 8.95664 -11.2392 8.95663 -2.44753 -2.76747 -11.2393 -2.76748 -3.6017 GPRESSAVG: 5946000 10.3883 8.89149 -10.8273 9.06966 -2.49741 -2.67483 -11.4412 -3.17771 -3.7881 TIMING: 5946000 CPU: 15567.1, 0.00258401/step Wall: 15567.1, 0.00258401/step, 2.90988 hours remaining, 208.453125 MB of memory in use. ENERGY: 5946000 598.2061 1798.0455 1731.2897 102.9942 -212367.3961 18419.4873 0.0000 0.0000 34652.9181 -155064.4552 300.5281 -189717.3733 -154977.4732 299.5246 15.5771 48.7761 562874.7100 1.4041 1.3676 PRESSURE: 5947000 -215.883 20.9409 -70.5422 20.9408 132.514 -16.629 -70.5428 -16.6289 65.4327 GPRESSURE: 5947000 -149.262 29.9422 -52.0021 31.1214 134.019 -35.1025 -149.227 32.5224 96.3858 PRESSAVG: 5947000 -41.625 -23.3175 -11.8911 -23.3175 -10.0358 -23.4097 -11.891 -23.4097 44.4311 GPRESSAVG: 5947000 -41.2056 -22.6426 -12.1498 -24.119 -10.1972 -23.2231 -11.6556 -23.0537 44.3138 TIMING: 5947000 CPU: 15569.7, 0.002559/step Wall: 15569.7, 0.002559/step, 2.881 hours remaining, 208.453125 MB of memory in use. ENERGY: 5947000 631.0692 1790.9435 1722.6961 108.7374 -212559.8576 18414.5571 0.0000 0.0000 34578.4208 -155313.4336 299.8820 -189891.8543 -155224.5494 299.4744 -5.9786 27.0478 560947.5212 -2.4099 -2.3630 PRESSURE: 5948000 -53.3289 -85.7569 -119.719 -85.7577 -82.7513 42.0651 -119.718 42.0647 139.57 GPRESSURE: 5948000 -37.6851 3.90889 -119.527 -138.728 -12.6832 -34.1042 -84.0676 4.77231 151.914 PRESSAVG: 5948000 11.6608 -23.8193 -17.1481 -23.8193 -11.8461 -8.39132 -17.1481 -8.39128 6.06222 GPRESSAVG: 5948000 11.1645 -24.4168 -16.4983 -23.1492 -11.8054 -8.79859 -17.6087 -8.70598 6.48457 TIMING: 5948000 CPU: 15572.2, 0.00255655/step Wall: 15572.2, 0.00255655/step, 2.87754 hours remaining, 208.453125 MB of memory in use. ENERGY: 5948000 608.7334 1767.0584 1714.1808 92.0279 -212277.2898 18284.0293 0.0000 0.0000 34672.3518 -155138.9082 300.6966 -189811.2600 -155049.4059 300.0841 1.1634 33.8485 562391.0156 1.9590 1.9479 LDB: ============= START OF LOAD BALANCING ============== 15576.2 LDB: ============== END OF LOAD BALANCING =============== 15576.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15576.2 LDB: ============= START OF LOAD BALANCING ============== 15576.4 LDB: Largest compute 5826 load 0.021840 is 18.2% of average load 0.119675 LDB: Average compute 0.001348 is 1.1% of average load 0.119675 LDB: TIME 15576.4 LOAD: AVG 0.119675 MAX 0.16403 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.098 MB LDB: TIME 15576.4 LOAD: AVG 0.119675 MAX 0.16403 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.301 MB LDB: TIME 15576.4 LOAD: AVG 0.119675 MAX 0.16403 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.301 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15576.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15576.4 PRESSURE: 5949000 -141.295 -74.3199 33.3253 -74.3179 -162.481 38.4342 33.3264 38.4355 51.8732 GPRESSURE: 5949000 -64.7044 -76.1886 145.964 -108.617 -106.069 -7.45659 -53.8733 38.0588 19.4449 PRESSAVG: 5949000 23.4388 -11.303 26.2462 -11.303 19.2819 -20.7076 26.2462 -20.7076 -31.0477 GPRESSAVG: 5949000 23.5833 -11.0446 26.3481 -11.3763 18.9433 -20.5128 26.5122 -20.8544 -31.0144 TIMING: 5949000 CPU: 15574.8, 0.00258544/step Wall: 15574.8, 0.00258544/step, 2.90934 hours remaining, 208.109375 MB of memory in use. ENERGY: 5949000 581.8512 1819.2004 1717.8493 105.0389 -211656.0646 17903.7185 0.0000 0.0000 34425.1266 -155103.2798 298.5526 -189528.4064 -155014.6560 299.8373 -83.9676 -50.4428 560578.9471 3.8910 3.8374 PRESSURE: 5950000 -152.869 -113.585 46.5722 -113.584 58.1643 36.424 46.5726 36.4244 -80.5639 GPRESSURE: 5950000 -134.521 -201.847 89.6919 31.6796 84.4375 12.7818 -38.5757 91.4581 -24.2895 PRESSAVG: 5950000 -2.28295 23.9822 13.6896 23.9823 36.3202 -10.8577 13.6896 -10.8577 -22.7262 GPRESSAVG: 5950000 -2.32277 23.7308 13.3346 24.206 36.6822 -11.0121 13.6688 -10.4827 -23.2547 TIMING: 5950000 CPU: 15577.4, 0.00256698/step Wall: 15577.4, 0.00256698/step, 2.88785 hours remaining, 208.109375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5950000 597.6793 1750.2654 1722.4391 99.1512 -212181.1570 18195.2437 0.0000 0.0000 34483.4606 -155332.9177 299.0585 -189816.3783 -155236.6316 299.6290 -58.4228 -24.7910 560935.0813 3.7703 3.7016 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5950000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5950000 WRITING COORDINATES TO RESTART FILE AT STEP 5950000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5950000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5951000 102.466 11.2178 -62.8833 11.2187 224.532 10.6115 -62.8834 10.6114 216.293 GPRESSURE: 5951000 183.19 96.7521 -62.4211 -38.0526 239.156 1.2241 0.461642 -1.74457 225.977 PRESSAVG: 5951000 -7.31344 -19.1286 -0.51826 -19.1286 34.2032 -6.83582 -0.518271 -6.83576 -27.2422 GPRESSAVG: 5951000 -6.92706 -19.2291 -0.322531 -19.3863 34.0929 -7.22031 -0.490511 -6.65226 -27.5627 TIMING: 5951000 CPU: 15580, 0.00264549/step Wall: 15580, 0.00264549/step, 2.97544 hours remaining, 208.109375 MB of memory in use. ENERGY: 5951000 583.9732 1783.4556 1741.1095 103.0361 -212894.9003 18621.5926 0.0000 0.0000 34679.2919 -155382.4414 300.7568 -190061.7333 -155288.7659 299.6485 181.0969 216.1077 561856.1665 -0.1175 -0.1323 PRESSURE: 5952000 -90.232 36.5125 119.223 36.5128 -192.274 10.0872 119.225 10.088 34.3585 GPRESSURE: 5952000 -88.8405 -5.51354 94.7598 49.4567 -104.057 -15.5992 69.443 0.474286 40.6927 PRESSAVG: 5952000 0.00567015 3.08514 -13.1806 3.08512 -2.41095 -21.5358 -13.1806 -21.5358 -1.4721 GPRESSAVG: 5952000 0.0497675 3.58843 -13.1198 3.3189 -2.37535 -21.1257 -13.675 -21.7956 -1.53773 TIMING: 5952000 CPU: 15582.6, 0.00256562/step Wall: 15582.6, 0.00256562/step, 2.88489 hours remaining, 208.109375 MB of memory in use. ENERGY: 5952000 602.0960 1756.1723 1712.6835 97.6620 -212311.6406 18304.1930 0.0000 0.0000 34510.6717 -155328.1621 299.2944 -189838.8337 -155232.7297 299.4144 -82.7159 -50.7348 562854.9808 -1.2925 -1.2878 LDB: ============= START OF LOAD BALANCING ============== 15586.5 LDB: ============== END OF LOAD BALANCING =============== 15586.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15586.5 LDB: ============= START OF LOAD BALANCING ============== 15586.8 LDB: Largest compute 5826 load 0.023507 is 19.7% of average load 0.119611 LDB: Average compute 0.001347 is 1.1% of average load 0.119611 LDB: TIME 15586.8 LOAD: AVG 0.119611 MAX 0.160872 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.594 MB LDB: TIME 15586.8 LOAD: AVG 0.119611 MAX 0.160872 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.742 MB LDB: TIME 15586.8 LOAD: AVG 0.119611 MAX 0.160872 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.742 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15586.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15586.8 PRESSURE: 5953000 6.48492 -139.69 20.4579 -139.69 71.0657 41.3863 20.4571 41.3878 -40.4078 GPRESSURE: 5953000 4.0957 -105.096 12.2074 -154.799 133.525 9.80852 -43.026 57.5937 -8.32061 PRESSAVG: 5953000 -11.7643 -11.1932 1.76095 -11.1932 32.1466 -17.7331 1.76095 -17.7332 -3.71654 GPRESSAVG: 5953000 -12.1228 -11.1834 1.75435 -11.1664 32.2641 -17.474 2.15772 -17.8006 -3.58436 TIMING: 5953000 CPU: 15585.2, 0.00256995/step Wall: 15585.2, 0.00256995/step, 2.88906 hours remaining, 208.128906 MB of memory in use. ENERGY: 5953000 582.0555 1760.4849 1698.9115 103.0212 -212363.6364 18400.2751 0.0000 0.0000 34335.3014 -155483.5869 297.7735 -189818.8883 -155393.3208 298.9076 12.3809 43.1000 563425.9708 5.5553 5.5190 PRESSURE: 5954000 -303.854 145.83 -1.45944 145.83 -150.747 -8.14637 -1.45905 -8.14598 -217.745 GPRESSURE: 5954000 -239.271 198.42 23.9788 123.878 -115.691 -5.09256 -55.9988 -17.4291 -204.322 PRESSAVG: 5954000 -21.6152 -5.51767 -4.63602 -5.51768 13.969 5.36458 -4.63602 5.36458 20.8126 GPRESSAVG: 5954000 -21.6391 -5.55698 -4.77004 -5.40359 13.5383 4.82538 -4.86766 5.48062 20.91 TIMING: 5954000 CPU: 15587.7, 0.00255948/step Wall: 15587.7, 0.00255948/step, 2.87657 hours remaining, 208.332031 MB of memory in use. ENERGY: 5954000 576.1266 1795.2373 1696.0838 106.3728 -212392.6577 18199.8686 0.0000 0.0000 34222.6266 -155796.3419 296.7964 -190018.9685 -155712.2331 298.5418 -224.1152 -186.4281 563205.4236 4.3888 4.2697 PRESSURE: 5955000 -183.712 104.156 64.0864 104.157 -110.892 -202.261 64.0869 -202.261 37.3167 GPRESSURE: 5955000 -184.83 164.112 114.293 76.4039 -76.7002 -230.385 -44.8808 -223.615 113.002 PRESSAVG: 5955000 17.6095 -11.0707 -13.2533 -11.0707 -7.52486 -8.74994 -13.2533 -8.74995 -7.37147 GPRESSAVG: 5955000 17.6863 -11.297 -13.4854 -11.1289 -7.41183 -8.66459 -13.4986 -8.97731 -7.43107 TIMING: 5955000 CPU: 15590.3, 0.00256312/step Wall: 15590.3, 0.00256312/step, 2.87995 hours remaining, 208.332031 MB of memory in use. ENERGY: 5955000 629.8323 1784.5436 1715.9308 108.7493 -212876.6104 18364.3903 0.0000 0.0000 34313.9120 -155959.2522 297.5880 -190273.1642 -155865.3354 297.9833 -85.7623 -49.5094 561291.6361 0.9044 0.9478 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5955000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5955000 WRITING COORDINATES TO RESTART FILE AT STEP 5955000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5955000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5956000 132.378 0.838089 227.789 0.838123 -110.296 93.4004 227.79 93.4 -44.2479 GPRESSURE: 5956000 179.65 69.7128 266.387 -25.1746 -59.5033 97.7481 191.673 91.1197 -54.7638 PRESSAVG: 5956000 27.5992 -2.26571 18.3782 -2.26567 -28.3562 8.3286 18.3782 8.32853 1.54356 GPRESSAVG: 5956000 27.7435 -2.10996 18.6839 -2.13657 -28.502 8.49202 18.594 8.51478 1.51186 TIMING: 5956000 CPU: 15592.9, 0.00258828/step Wall: 15592.9, 0.00258828/step, 2.9075 hours remaining, 208.332031 MB of memory in use. ENERGY: 5956000 614.7296 1785.4845 1716.2480 100.9929 -212295.8552 18157.0730 0.0000 0.0000 34461.2347 -155460.0924 298.8657 -189921.3271 -155360.8216 298.3464 -7.3883 21.7943 560882.8238 0.2622 0.2511 LDB: ============= START OF LOAD BALANCING ============== 15596.8 LDB: ============== END OF LOAD BALANCING =============== 15596.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15596.8 LDB: ============= START OF LOAD BALANCING ============== 15597.1 LDB: Largest compute 5826 load 0.021169 is 17.7% of average load 0.119584 LDB: Average compute 0.001353 is 1.1% of average load 0.119584 LDB: TIME 15597.1 LOAD: AVG 0.119584 MAX 0.165606 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.941 MB LDB: TIME 15597.1 LOAD: AVG 0.119584 MAX 0.165606 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.988 MB LDB: TIME 15597.1 LOAD: AVG 0.119584 MAX 0.165606 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.988 MB LDB: ============== END OF LOAD BALANCING =============== 15597.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15597.1 PRESSURE: 5957000 -60.3122 83.6954 7.13169 83.6946 -35.9695 -192.942 7.13268 -192.94 163.118 GPRESSURE: 5957000 -40.326 94.8846 -36.6887 88.8393 -1.3049 -184.209 64.8624 -168.071 205.306 PRESSAVG: 5957000 20.0274 -22.5042 -18.5917 -22.5042 -13.5337 -3.29901 -18.5917 -3.29903 3.37677 GPRESSAVG: 5957000 19.7311 -22.7603 -18.7622 -22.2634 -13.3625 -2.95584 -18.2948 -3.369 3.54365 TIMING: 5957000 CPU: 15595.5, 0.0025866/step Wall: 15595.5, 0.0025866/step, 2.90489 hours remaining, 209.484375 MB of memory in use. ENERGY: 5957000 562.0216 1828.6557 1689.7814 91.7417 -211924.3787 18004.3345 0.0000 0.0000 34276.5079 -155471.3359 297.2637 -189747.8437 -155368.3057 298.9671 22.2789 54.5584 560171.7712 3.2902 3.3041 PRESSURE: 5958000 -32.5017 14.7357 2.63491 14.7342 44.8581 13.5412 2.63499 13.5392 -276.669 GPRESSURE: 5958000 -18.4993 19.5226 -45.9136 30.554 47.3514 130.259 -55.9116 -70.4005 -198.913 PRESSAVG: 5958000 43.9996 2.46407 -1.85155 2.46407 -11.3671 -36.7759 -1.8515 -36.776 -5.43531 GPRESSAVG: 5958000 44.1303 2.69993 -2.03617 2.00692 -11.3794 -36.9721 -2.25656 -36.8322 -5.63415 TIMING: 5958000 CPU: 15598, 0.00256371/step Wall: 15598, 0.00256371/step, 2.87848 hours remaining, 209.574219 MB of memory in use. ENERGY: 5958000 555.8991 1765.4941 1744.0127 96.9669 -212270.8401 18087.3127 0.0000 0.0000 34625.5518 -155395.6029 300.2907 -190021.1547 -155304.7013 298.9159 -88.1041 -56.6869 562715.6382 9.0657 9.0389 PRESSURE: 5959000 -327.97 -138.198 86.3876 -138.198 -18.8913 -63.6086 86.3877 -63.6084 -111.622 GPRESSURE: 5959000 -233.107 -127.096 13.3524 -136.497 -13.4745 -9.1217 190.209 -77.0853 -114.949 PRESSAVG: 5959000 -14.8289 32.0297 9.49184 32.0297 12.4053 -15.0686 9.49186 -15.0686 -17.3713 GPRESSAVG: 5959000 -14.5887 32.2807 9.75128 32 12.5683 -15.2862 9.81617 -15.039 -17.3877 TIMING: 5959000 CPU: 15601.1, 0.00303555/step Wall: 15601.1, 0.00303555/step, 3.40741 hours remaining, 209.574219 MB of memory in use. ENERGY: 5959000 581.1950 1798.3937 1692.5822 102.4800 -211792.1813 17819.0249 0.0000 0.0000 34398.5410 -155399.9644 298.3220 -189798.5054 -155314.8351 299.5228 -152.8276 -120.5104 561090.4275 -6.5983 -6.4694 PRESSURE: 5960000 182.998 102.806 3.82323 102.805 93.6672 -166.266 3.82165 -166.265 59.4702 GPRESSURE: 5960000 216.677 62.6024 0.773463 124.613 93.3356 -113.807 -17.1809 -255.61 129.456 PRESSAVG: 5960000 -8.20642 -10.1328 -34.2096 -10.1328 -22.5121 -3.93713 -34.2096 -3.93713 19.4842 GPRESSAVG: 5960000 -8.21121 -10.0936 -34.2724 -10.1298 -22.6276 -3.73694 -34.4128 -4.37037 19.499 TIMING: 5960000 CPU: 15603.6, 0.00256457/step Wall: 15603.6, 0.00256457/step, 2.87801 hours remaining, 209.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5960000 586.9382 1789.6657 1699.8186 93.4483 -212689.8466 18575.0297 0.0000 0.0000 34350.2855 -155594.6605 297.9035 -189944.9460 -155497.5870 298.0604 112.0450 146.4893 561400.2850 -3.7448 -3.7799 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5960000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5960000 WRITING COORDINATES TO RESTART FILE AT STEP 5960000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5960000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 15607.6 LDB: ============== END OF LOAD BALANCING =============== 15607.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15607.6 LDB: ============= START OF LOAD BALANCING ============== 15607.8 LDB: Largest compute 5826 load 0.021097 is 17.6% of average load 0.119550 LDB: Average compute 0.001353 is 1.1% of average load 0.119550 LDB: TIME 15607.8 LOAD: AVG 0.11955 MAX 0.161439 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.328 MB LDB: TIME 15607.8 LOAD: AVG 0.11955 MAX 0.161439 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.328 MB LDB: TIME 15607.8 LOAD: AVG 0.11955 MAX 0.161439 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.328 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15607.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15607.9 PRESSURE: 5961000 -257.686 -61.0781 -209.195 -61.0771 35.0796 80.9152 -209.195 80.915 -164.805 GPRESSURE: 5961000 -198.723 -16.4753 -236.59 -127.812 30.9424 171.177 -165.855 42.0739 -111.102 PRESSAVG: 5961000 4.03262 47.6456 -5.0999 47.6456 7.08911 -15.0356 -5.09989 -15.0355 -5.77326 GPRESSAVG: 5961000 3.83853 47.3519 -5.17207 47.8225 7.00808 -14.9697 -5.55682 -14.8028 -5.56582 TIMING: 5961000 CPU: 15606.2, 0.00259741/step Wall: 15606.2, 0.00259741/step, 2.91415 hours remaining, 209.679688 MB of memory in use. ENERGY: 5961000 573.6650 1781.8699 1689.1882 103.9171 -211674.3777 17991.9662 0.0000 0.0000 34391.9557 -155141.8155 298.2649 -189533.7712 -155047.9694 299.2790 -129.1369 -92.9607 563388.6594 1.7828 1.7603 PRESSURE: 5962000 -24.6401 69.4056 64.6184 69.406 77.1259 -112.706 64.619 -112.704 -183.779 GPRESSURE: 5962000 -2.99663 124.971 102.091 46.3526 96.9289 -74.8064 97.7487 -119.039 -120.048 PRESSAVG: 5962000 -8.27977 -11.2299 -11.9835 -11.2299 2.51761 5.01298 -11.9836 5.01299 0.584797 GPRESSAVG: 5962000 -8.05087 -11.0327 -12.2302 -11.5447 2.62939 5.16731 -11.8062 5.01469 0.411433 TIMING: 5962000 CPU: 15608.8, 0.00256554/step Wall: 15608.8, 0.00256554/step, 2.87768 hours remaining, 209.679688 MB of memory in use. ENERGY: 5962000 621.6433 1823.4643 1705.2091 98.7945 -211716.8203 18195.8918 0.0000 0.0000 34506.8844 -154764.9330 299.2616 -189271.8173 -154677.2750 300.0735 -43.7644 -8.7053 563421.6239 -1.7258 -1.6700 PRESSURE: 5963000 137.491 97.063 24.4928 97.0645 -82.8504 -246.939 24.4921 -246.938 -115.394 GPRESSURE: 5963000 148.926 3.53301 74.249 147.732 -26.1507 -260.658 70.178 -179.455 -85.1123 PRESSAVG: 5963000 1.25113 -4.46848 -5.18051 -4.46848 7.26018 27.4128 -5.18045 27.4128 -6.57856 GPRESSAVG: 5963000 1.00915 -4.72526 -5.06179 -4.6031 7.45809 26.9908 -4.98866 27.6521 -6.31729 TIMING: 5963000 CPU: 15611.4, 0.00256732/step Wall: 15611.4, 0.00256732/step, 2.87897 hours remaining, 209.679688 MB of memory in use. ENERGY: 5963000 605.4202 1790.2756 1706.9425 97.4270 -212088.7895 18290.4364 0.0000 0.0000 34472.3750 -155125.9128 298.9623 -189598.2878 -155043.2813 300.0954 -20.2511 12.5545 563455.1943 0.6443 0.7167 PRESSURE: 5964000 -155.984 113.04 -120.379 113.039 -152.903 -22.0166 -120.379 -22.0171 -84.7722 GPRESSURE: 5964000 -105.666 91.0277 -117.218 143.764 -100.693 -13.0088 -116.818 -15.1066 -79.653 PRESSAVG: 5964000 35.8238 12.714 2.9042 12.714 -17.013 18.5595 2.90421 18.5596 13.5285 GPRESSAVG: 5964000 36.2501 12.6202 2.83882 12.942 -17.2176 18.9575 3.11193 18.3032 13.5107 TIMING: 5964000 CPU: 15613.9, 0.00256856/step Wall: 15613.9, 0.00256856/step, 2.87964 hours remaining, 209.679688 MB of memory in use. ENERGY: 5964000 622.9537 1787.5418 1730.6747 100.8616 -212263.5196 18091.7818 0.0000 0.0000 34600.8897 -155328.8164 300.0769 -189929.7061 -155228.0948 299.4479 -131.2197 -95.3373 561948.5103 10.7797 10.8477 LDB: ============= START OF LOAD BALANCING ============== 15617.9 LDB: ============== END OF LOAD BALANCING =============== 15617.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15617.9 LDB: ============= START OF LOAD BALANCING ============== 15618.1 LDB: Largest compute 5826 load 0.021909 is 18.3% of average load 0.119624 LDB: Average compute 0.001348 is 1.1% of average load 0.119624 LDB: TIME 15618.1 LOAD: AVG 0.119624 MAX 0.162322 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.586 MB LDB: TIME 15618.1 LOAD: AVG 0.119624 MAX 0.162322 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.59 MB LDB: TIME 15618.1 LOAD: AVG 0.119624 MAX 0.162322 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.59 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15618.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15618.1 PRESSURE: 5965000 -15.211 -68.5038 -82.7403 -68.5043 -15.0813 -103.416 -82.7393 -103.415 53.2945 GPRESSURE: 5965000 41.8764 -36.8835 -58.1572 -35.3589 50.7133 -57.136 -51.8086 3.301 32.1985 PRESSAVG: 5965000 0.742065 12.2069 -12.9072 12.207 -17.8684 -17.1016 -12.9072 -17.1015 6.42877 GPRESSAVG: 5965000 0.674534 12.5427 -12.6808 12.4312 -17.6177 -17.3644 -13.2957 -16.7091 6.30085 TIMING: 5965000 CPU: 15616.5, 0.00258055/step Wall: 15616.5, 0.00258055/step, 2.89237 hours remaining, 209.167969 MB of memory in use. ENERGY: 5965000 607.5273 1781.5441 1704.6529 87.7252 -212655.0218 18520.9293 0.0000 0.0000 34529.8338 -155422.8092 299.4606 -189952.6430 -155331.9512 299.0967 7.6674 41.5961 561593.4374 -3.5659 -3.5474 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5965000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5965000 WRITING COORDINATES TO RESTART FILE AT STEP 5965000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5965000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5966000 -30.9887 4.93238 13.7041 4.9323 32.3826 179.465 13.7042 179.465 -0.983935 GPRESSURE: 5966000 -4.74135 -40.065 -37.2923 -16.537 77.7812 154.867 -9.03808 188.617 29.7645 PRESSAVG: 5966000 25.9153 8.21295 26.1128 8.21297 -3.83761 39.5039 26.1129 39.5038 -0.239499 GPRESSAVG: 5966000 25.9043 7.8876 25.9814 7.96574 -3.99056 39.2433 26.2422 39.5172 -0.151564 TIMING: 5966000 CPU: 15619.2, 0.00264207/step Wall: 15619.2, 0.00264207/step, 2.96058 hours remaining, 209.371094 MB of memory in use. ENERGY: 5966000 612.7775 1743.5031 1692.7129 88.9109 -212767.4631 18128.9985 0.0000 0.0000 34496.0318 -156004.5284 299.1675 -190500.5601 -155907.8553 298.6512 0.1367 34.2681 559515.3941 7.2794 7.2541 PRESSURE: 5967000 -16.4225 85.5395 63.7786 85.5404 -58.9488 -73.6179 63.7774 -73.6194 83.4849 GPRESSURE: 5967000 -63.5663 50.0804 53.9165 117.005 57.9088 -91.5697 59.9128 -43.747 115.552 PRESSAVG: 5967000 -33.4239 4.43449 20.2185 4.43445 16.5045 -19.7691 20.2185 -19.7691 22.672 GPRESSAVG: 5967000 -33.3618 4.92266 20.0515 4.33605 16.4653 -19.58 20.7512 -19.8085 22.5408 TIMING: 5967000 CPU: 15621.7, 0.0025603/step Wall: 15621.7, 0.0025603/step, 2.86825 hours remaining, 209.371094 MB of memory in use. ENERGY: 5967000 581.9487 1773.1291 1724.7891 92.1600 -212378.6278 18210.9525 0.0000 0.0000 34563.0371 -155432.6112 299.7486 -189995.6483 -155337.9789 299.0375 2.7045 36.6314 561660.0471 1.9175 1.8814 PRESSURE: 5968000 -197.163 67.9906 33.4017 67.9907 -5.15653 -23.9774 33.4023 -23.9777 84.7208 GPRESSURE: 5968000 -166.126 29.4018 53.481 118.143 29.6311 -135.004 32.2269 66.9405 122.901 PRESSAVG: 5968000 1.74392 18.7303 7.35589 18.7303 42.3964 -16.7036 7.35588 -16.7036 -44.9975 GPRESSAVG: 5968000 1.47956 17.7021 7.73082 18.9036 42.7902 -17.0623 6.89008 -16.7759 -45.0842 TIMING: 5968000 CPU: 15624.3, 0.00256586/step Wall: 15624.3, 0.00256586/step, 2.87376 hours remaining, 209.406250 MB of memory in use. ENERGY: 5968000 590.8124 1829.9542 1698.6841 115.6787 -212222.2010 18109.7812 0.0000 0.0000 34414.3944 -155462.8962 298.4595 -189877.2905 -155364.3878 299.5242 -39.1996 -4.5311 560896.5681 -0.2857 -0.2715 LDB: ============= START OF LOAD BALANCING ============== 15628.2 LDB: ============== END OF LOAD BALANCING =============== 15628.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15628.2 LDB: ============= START OF LOAD BALANCING ============== 15628.5 LDB: Largest compute 5826 load 0.022274 is 18.6% of average load 0.119618 LDB: Average compute 0.001349 is 1.1% of average load 0.119618 LDB: TIME 15628.5 LOAD: AVG 0.119618 MAX 0.161183 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.328 MB LDB: TIME 15628.5 LOAD: AVG 0.119618 MAX 0.161183 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.531 MB LDB: TIME 15628.5 LOAD: AVG 0.119618 MAX 0.161183 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.531 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15628.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15628.5 PRESSURE: 5969000 -124.441 7.60032 -38.4029 7.60038 -172.791 -9.94417 -38.4027 -9.94497 -210.932 GPRESSURE: 5969000 -106.7 27.6978 -111.263 -53.8152 -115.406 -1.40129 -7.52337 20.1024 -179.281 PRESSAVG: 5969000 29.9501 14.8446 0.237369 14.8446 -7.69947 34.7064 0.237427 34.7065 -5.82722 GPRESSAVG: 5969000 30.0149 15.4497 0.201175 14.7231 -7.82164 35.5186 -0.115432 34.5946 -5.74732 TIMING: 5969000 CPU: 15626.9, 0.0025766/step Wall: 15626.9, 0.0025766/step, 2.88508 hours remaining, 208.726562 MB of memory in use. ENERGY: 5969000 590.7043 1796.9061 1723.0163 115.5196 -212340.1044 18142.9405 0.0000 0.0000 34497.6305 -155473.3870 299.1813 -189971.0175 -155375.9576 299.3848 -169.3880 -133.7957 561403.2855 5.4745 5.4820 PRESSURE: 5970000 -92.066 61.6721 -35.3627 61.6724 86.2428 -147.308 -35.3616 -147.309 14.1605 GPRESSURE: 5970000 -69.799 50.2221 -30.6188 71.5214 120.85 -135.461 -45.6279 -212.826 53.5855 PRESSAVG: 5970000 -1.54232 -31.828 -24.5605 -31.828 21.1122 32.849 -24.5604 32.849 -5.53873 GPRESSAVG: 5970000 -1.56602 -31.9344 -24.806 -31.978 21.1792 32.3304 -24.3792 33.0731 -5.35614 TIMING: 5970000 CPU: 15629.4, 0.00256504/step Wall: 15629.4, 0.00256504/step, 2.87142 hours remaining, 208.925781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5970000 617.6860 1806.1870 1691.2887 99.5680 -212838.4882 18512.1732 0.0000 0.0000 34156.9824 -155954.6028 296.2271 -190111.5852 -155863.6156 298.3598 2.7791 34.8789 561183.2574 4.6771 4.7523 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5970000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5970000 WRITING COORDINATES TO RESTART FILE AT STEP 5970000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5970000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5971000 -54.7198 -49.8228 14.3726 -49.8231 -37.3824 -74.2627 14.3721 -74.2614 -154.554 GPRESSURE: 5971000 28.2068 7.21602 -19.2442 -63.3725 -39.6369 -49.8148 56.8174 56.8049 -129.342 PRESSAVG: 5971000 6.84118 -18.0996 -6.02871 -18.0996 28.5422 14.3129 -6.02869 14.3129 -27.8125 GPRESSAVG: 5971000 6.98733 -17.7325 -6.04862 -18.4162 28.6415 14.533 -5.32026 13.9059 -28.0643 TIMING: 5971000 CPU: 15632, 0.00258053/step Wall: 15632, 0.00258053/step, 2.88805 hours remaining, 208.925781 MB of memory in use. ENERGY: 5971000 628.6224 1833.0125 1715.0981 89.5392 -212566.4996 18276.4422 0.0000 0.0000 34293.4278 -155730.3575 297.4104 -190023.7853 -155629.8627 297.6719 -82.2188 -46.9239 563338.6707 2.5236 2.5215 PRESSURE: 5972000 332.929 -31.4981 22.1602 -31.4978 22.471 22.8756 22.1591 22.8759 252.14 GPRESSURE: 5972000 322.161 -68.0788 -26.8739 -44.1136 8.21774 47.6836 124.614 111.751 354.239 PRESSAVG: 5972000 16.9647 -23.7906 -2.45199 -23.7907 20.1413 -4.56068 -2.45198 -4.56067 -56.395 GPRESSAVG: 5972000 16.8543 -24.3835 -2.31612 -23.0364 19.9914 -4.29183 -2.62055 -4.76445 -56.0819 TIMING: 5972000 CPU: 15634.6, 0.00256281/step Wall: 15634.6, 0.00256281/step, 2.8675 hours remaining, 208.925781 MB of memory in use. ENERGY: 5972000 571.8111 1780.2974 1721.2258 96.3508 -212960.9612 18665.1396 0.0000 0.0000 34534.7137 -155591.4228 299.5029 -190126.1365 -155498.8072 298.3680 202.5134 228.2058 562213.4035 -6.4296 -6.4121 LDB: ============= START OF LOAD BALANCING ============== 15638.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 15638.5 LDB: =============== DONE WITH MIGRATION ================ 15638.5 LDB: ============= START OF LOAD BALANCING ============== 15638.8 LDB: Largest compute 5826 load 0.021726 is 18.2% of average load 0.119550 LDB: Average compute 0.001354 is 1.1% of average load 0.119550 LDB: TIME 15638.8 LOAD: AVG 0.11955 MAX 0.160746 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.07 MB LDB: TIME 15638.8 LOAD: AVG 0.11955 MAX 0.160746 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.145 MB LDB: TIME 15638.8 LOAD: AVG 0.11955 MAX 0.160746 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.145 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15638.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15638.8 PRESSURE: 5973000 -274.002 6.95019 26.6347 6.94932 120.777 -39.6806 26.6352 -39.6831 -237.662 GPRESSURE: 5973000 -240.601 3.78159 31.1223 60.4545 126.262 -18.588 26.3494 0.00106017 -185.389 PRESSAVG: 5973000 -16.4664 -8.28421 3.59863 -8.28422 -15.6332 -2.82135 3.59867 -2.82136 49.5063 GPRESSAVG: 5973000 -16.3537 -8.08243 3.64731 -8.82095 -15.5762 -2.75757 3.65033 -2.87032 49.3333 TIMING: 5973000 CPU: 15637.2, 0.00258486/step Wall: 15637.2, 0.00258486/step, 2.89145 hours remaining, 208.386719 MB of memory in use. ENERGY: 5973000 625.9642 1750.6781 1706.0281 105.7017 -212707.6646 18280.7251 0.0000 0.0000 34276.8593 -155961.7081 297.2667 -190238.5674 -155872.7548 298.3165 -130.2957 -99.9092 562668.6388 5.8022 5.8011 PRESSURE: 5974000 74.0575 51.1159 -171.857 51.1144 83.7449 -112.872 -171.857 -112.875 193.144 GPRESSURE: 5974000 120.621 80.2039 -49.9257 115.064 125.962 -93.0402 -196.153 -163.999 201.261 PRESSAVG: 5974000 -29.929 -12.6916 8.53653 -12.6916 0.359392 17.167 8.53653 17.167 25.3307 GPRESSAVG: 5974000 -29.7239 -12.8639 8.85546 -12.2523 0.539287 16.6456 7.95563 17.0638 25.2323 TIMING: 5974000 CPU: 15639.7, 0.00256693/step Wall: 15639.7, 0.00256693/step, 2.87068 hours remaining, 208.812500 MB of memory in use. ENERGY: 5974000 601.4503 1839.5863 1720.6963 95.5018 -212806.8338 18458.8337 0.0000 0.0000 34571.7500 -155519.0154 299.8241 -190090.7654 -155427.7928 298.3959 116.9820 149.2814 560835.9217 -1.4130 -1.3174 PRESSURE: 5975000 166.741 158.252 232.629 158.251 -72.9675 -121.89 232.629 -121.889 -66.2053 GPRESSURE: 5975000 112.756 219.544 226.377 85.6596 -6.63343 -86.8135 189.697 -152.367 17.9408 PRESSAVG: 5975000 10.0484 5.09613 26.375 5.09611 -27.5528 0.547027 26.375 0.547042 4.76614 GPRESSAVG: 5975000 9.80154 5.62207 26.2486 4.52061 -27.5158 0.51906 26.522 0.964095 4.62095 TIMING: 5975000 CPU: 15642.3, 0.00256778/step Wall: 15642.3, 0.00256778/step, 2.87093 hours remaining, 208.882812 MB of memory in use. ENERGY: 5975000 611.8556 1780.7758 1737.6718 111.8846 -212438.9933 18268.0209 0.0000 0.0000 34521.3479 -155407.4367 299.3870 -189928.7846 -155321.5042 299.2189 9.1893 41.3543 560716.7330 -4.2461 -4.3644 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5975000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5975000 WRITING COORDINATES TO RESTART FILE AT STEP 5975000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5975000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5976000 -145.182 -171.174 196.704 -171.175 -57.883 58.0412 196.705 58.0409 -275.196 GPRESSURE: 5976000 -103.154 -144.047 252.559 -255.194 -26.8975 26.0076 120.106 174.787 -260.253 PRESSAVG: 5976000 22.2962 -12.0525 -6.5727 -12.0525 -0.712477 0.505775 -6.57272 0.505769 -21.1016 GPRESSAVG: 5976000 22.5581 -12.4833 -6.79434 -11.5892 -1.06324 0.743832 -6.32478 0.12218 -21.1031 TIMING: 5976000 CPU: 15646, 0.00371846/step Wall: 15646, 0.00371846/step, 4.15642 hours remaining, 209.007812 MB of memory in use. ENERGY: 5976000 593.1429 1775.5278 1701.1809 98.8224 -212286.2529 18225.1115 0.0000 0.0000 34586.9638 -155305.5035 299.9561 -189892.4673 -155209.4626 299.5796 -159.4202 -130.1016 562484.1941 0.1607 0.1306 LDB: ============= START OF LOAD BALANCING ============== 15649.9 LDB: ============== END OF LOAD BALANCING =============== 15649.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15649.9 LDB: ============= START OF LOAD BALANCING ============== 15650.2 LDB: Largest compute 5826 load 0.022102 is 18.5% of average load 0.119603 LDB: Average compute 0.001354 is 1.1% of average load 0.119603 LDB: TIME 15650.2 LOAD: AVG 0.119603 MAX 0.161207 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.895 MB LDB: TIME 15650.2 LOAD: AVG 0.119603 MAX 0.161207 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.102 MB LDB: TIME 15650.2 LOAD: AVG 0.119603 MAX 0.161207 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.102 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15650.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15650.2 PRESSURE: 5977000 433.481 -129.869 -52.6065 -129.87 107.914 -74.93 -52.6067 -74.9316 221.586 GPRESSURE: 5977000 416.594 -190.04 -69.2994 -57.4223 192.707 -132.905 35.4898 -23.373 254.844 PRESSAVG: 5977000 28.6498 -8.67675 10.0182 -8.67676 -1.39602 12.5499 10.0182 12.5499 -4.69442 GPRESSAVG: 5977000 28.352 -8.57933 9.73889 -9.03516 -1.32302 12.4982 10.4294 13.2014 -4.78578 TIMING: 5977000 CPU: 15648.6, 0.00258055/step Wall: 15648.6, 0.00258055/step, 2.88377 hours remaining, 207.816406 MB of memory in use. ENERGY: 5977000 594.3287 1747.0409 1687.5154 112.7480 -212607.5568 18541.4861 0.0000 0.0000 34650.0444 -155274.3933 300.5032 -189924.4377 -155177.5852 299.7901 254.3271 288.0480 559325.1383 7.5198 7.4144 PRESSURE: 5978000 50.2896 98.2265 22.7024 98.2271 136.925 -22.1041 22.7014 -22.1036 143.968 GPRESSURE: 5978000 47.307 91.5536 -30.2569 84.3009 198.011 -20.4553 90.6287 44.2551 172.749 PRESSAVG: 5978000 3.57975 -6.41583 14.9405 -6.41581 -10.0007 2.10509 14.9405 2.10508 3.30719 GPRESSAVG: 5978000 3.30522 -6.54832 15.4643 -5.79162 -9.89812 2.46528 14.6143 1.82138 3.33999 TIMING: 5978000 CPU: 15651.2, 0.00257471/step Wall: 15651.2, 0.00257471/step, 2.87653 hours remaining, 207.816406 MB of memory in use. ENERGY: 5978000 580.1398 1783.2319 1694.0604 106.9637 -212418.4941 18404.1987 0.0000 0.0000 34536.6122 -155313.2874 299.5194 -189849.8996 -155216.0134 299.5522 110.3942 139.3555 562354.9344 -1.0379 -1.0843 PRESSURE: 5979000 -108.395 32.9466 90.3688 32.9474 72.7106 -9.18407 90.369 -9.1848 -139.214 GPRESSURE: 5979000 -88.384 -15.3392 56.1955 46.7553 115.729 16.7128 -18.6974 -21.9459 -99.3103 PRESSAVG: 5979000 6.13352 25.1834 -5.28709 25.1834 -7.34318 11.09 -5.28711 11.09 -14.326 GPRESSAVG: 5979000 6.1446 25.3684 -5.61191 24.6818 -7.42063 10.856 -5.62054 11.3307 -14.2529 TIMING: 5979000 CPU: 15653.7, 0.00256697/step Wall: 15653.7, 0.00256697/step, 2.86716 hours remaining, 207.816406 MB of memory in use. ENERGY: 5979000 638.6289 1818.0824 1719.8158 89.3623 -212179.1279 18202.7156 0.0000 0.0000 34569.1235 -155141.3993 299.8014 -189710.5228 -155056.2825 299.3965 -58.2994 -23.9886 561617.8153 -5.1785 -5.1763 PRESSURE: 5980000 -56.5701 39.8271 4.08712 39.8269 71.2713 167.053 4.08769 167.052 -50.0632 GPRESSURE: 5980000 -57.9658 16.3493 33.6671 70.2778 154.454 226.409 -21.8224 119.931 -42.7703 PRESSAVG: 5980000 -21.4039 -4.75435 -18.2899 -4.75433 1.72552 -12.8778 -18.2899 -12.8778 36.2834 GPRESSAVG: 5980000 -21.2866 -4.63354 -18.1644 -4.47998 1.61683 -12.8906 -18.3238 -13.2714 36.4326 TIMING: 5980000 CPU: 15656.3, 0.0025649/step Wall: 15656.3, 0.0025649/step, 2.86413 hours remaining, 207.800781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5980000 612.3025 1763.3465 1697.8769 106.8553 -212159.9740 18204.2697 0.0000 0.0000 34526.7829 -155248.5402 299.4342 -189775.3231 -155161.4793 299.8872 -11.7873 17.9061 562707.0784 5.5350 5.5876 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5980000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5980000 WRITING COORDINATES TO RESTART FILE AT STEP 5980000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5980000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 15660.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 15660.3 LDB: =============== DONE WITH MIGRATION ================ 15660.3 LDB: ============= START OF LOAD BALANCING ============== 15660.6 LDB: Largest compute 5826 load 0.019934 is 16.7% of average load 0.119591 LDB: Average compute 0.001352 is 1.1% of average load 0.119591 LDB: TIME 15660.6 LOAD: AVG 0.119591 MAX 0.161255 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.613 MB LDB: TIME 15660.6 LOAD: AVG 0.119591 MAX 0.161255 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.82 MB LDB: TIME 15660.6 LOAD: AVG 0.119591 MAX 0.161255 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.82 MB LDB: ============== END OF LOAD BALANCING =============== 15660.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15660.6 PRESSURE: 5981000 257.743 23.2053 -17.5097 23.2048 -50.4246 -106.387 -17.5092 -106.387 -83.5497 GPRESSURE: 5981000 327.447 33.512 92.0677 53.6509 -23.3579 -117.091 -66.1603 -35.8127 -63.2953 PRESSAVG: 5981000 -19.501 -4.74922 3.96202 -4.74916 -23.8673 4.75862 3.96205 4.75865 36.8763 GPRESSAVG: 5981000 -19.7155 -4.82022 3.72874 -4.6911 -23.7897 4.62813 4.19078 4.95256 36.9496 TIMING: 5981000 CPU: 15659, 0.00265951/step Wall: 15659, 0.00265951/step, 2.96905 hours remaining, 208.386719 MB of memory in use. ENERGY: 5981000 578.7409 1765.2812 1730.0248 109.3830 -212369.3034 18331.4174 0.0000 0.0000 34670.3108 -155184.1453 300.6789 -189854.4561 -155088.9656 298.9268 41.2563 80.2645 560672.4251 -2.1640 -2.1852 PRESSURE: 5982000 -3.24014 157.665 50.95 157.665 60.1578 82.9787 50.9498 82.9791 275.804 GPRESSURE: 5982000 27.1878 71.3 41.3255 171.243 74.0493 69.5972 -17.4098 229.874 315.034 PRESSAVG: 5982000 -23.1911 -34.2505 -8.47068 -34.2505 6.66459 -3.28397 -8.47067 -3.28403 1.5667 GPRESSAVG: 5982000 -22.7618 -34.0307 -8.51346 -34.2401 6.36288 -3.15696 -8.72456 -3.56434 1.54142 TIMING: 5982000 CPU: 15661.5, 0.00256631/step Wall: 15661.5, 0.00256631/step, 2.86429 hours remaining, 208.386719 MB of memory in use. ENERGY: 5982000 619.6932 1816.6387 1732.7655 102.3924 -212643.3163 18405.1410 0.0000 0.0000 34535.5207 -155431.1648 299.5099 -189966.6855 -155333.1269 298.7520 110.9073 138.7569 561334.6553 -4.9866 -4.9525 PRESSURE: 5983000 -45.3786 -52.2472 -17.4071 -52.2479 -322.299 -101.531 -17.4071 -101.53 -163.212 GPRESSURE: 5983000 10.908 -78.9182 18.606 -63.3754 -342.039 -97.1044 -42.6798 -103.009 -92.2343 PRESSAVG: 5983000 0.410573 5.88382 18.8475 5.8838 10.3243 4.10536 18.8476 4.10542 6.10564 GPRESSAVG: 5983000 0.125395 5.73248 18.8962 5.7957 10.5747 4.20817 18.8321 4.33978 5.80703 TIMING: 5983000 CPU: 15664.1, 0.00256083/step Wall: 15664.1, 0.00256083/step, 2.85746 hours remaining, 208.386719 MB of memory in use. ENERGY: 5983000 645.1395 1817.2248 1711.4790 105.4026 -211878.8831 18022.1712 0.0000 0.0000 34400.0257 -155177.4403 298.3349 -189577.4660 -155081.6837 299.1428 -176.9632 -141.1218 562617.1423 5.6135 5.5024 PRESSURE: 5984000 -138.124 147.068 97.4861 147.068 -35.2008 -64.3543 97.4851 -64.3537 -31.306 GPRESSURE: 5984000 -60.8381 248.704 134.926 13.5241 -71.3845 -118.871 14.9318 -14.6116 25.182 PRESSAVG: 5984000 12.9581 22.6482 -9.53497 22.6483 -21.2435 -34.6059 -9.53499 -34.6059 7.08242 GPRESSAVG: 5984000 12.7803 22.6243 -9.26739 22.8823 -21.2847 -34.7669 -9.82398 -34.69 7.21901 TIMING: 5984000 CPU: 15666.7, 0.00256446/step Wall: 15666.7, 0.00256446/step, 2.8608 hours remaining, 208.386719 MB of memory in use. ENERGY: 5984000 630.8713 1757.7421 1725.7590 100.9718 -212289.8486 18096.2111 0.0000 0.0000 34402.7599 -155575.5334 298.3586 -189978.2933 -155478.2531 298.9981 -68.2101 -35.6802 562143.4766 -0.4010 -0.4285 LDB: ============= START OF LOAD BALANCING ============== 15670.6 LDB: ============== END OF LOAD BALANCING =============== 15670.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15670.6 LDB: ============= START OF LOAD BALANCING ============== 15670.8 LDB: Largest compute 5826 load 0.020918 is 17.5% of average load 0.119534 LDB: Average compute 0.001349 is 1.1% of average load 0.119534 LDB: TIME 15670.8 LOAD: AVG 0.119534 MAX 0.161826 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.898 MB LDB: TIME 15670.8 LOAD: AVG 0.119534 MAX 0.161826 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.922 MB LDB: TIME 15670.8 LOAD: AVG 0.119534 MAX 0.161826 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.922 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15670.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15670.8 PRESSURE: 5985000 -233.781 -58.2825 -41.7851 -58.2828 113.162 -25.1375 -41.7848 -25.1373 -131.263 GPRESSURE: 5985000 -223.275 -98.3464 -82.299 -46.4943 131.261 -63.6888 -49.9393 -36.9281 -73.0877 PRESSAVG: 5985000 22.3577 -10.8203 23.3059 -10.8202 1.0457 -13.0706 23.3059 -13.0706 4.57001 GPRESSAVG: 5985000 22.4812 -10.5282 23.2299 -10.6798 1.25129 -12.6259 23.4213 -13.043 4.50041 TIMING: 5985000 CPU: 15669.2, 0.00259031/step Wall: 15669.2, 0.00259031/step, 2.88891 hours remaining, 208.957031 MB of memory in use. ENERGY: 5985000 605.0287 1734.1115 1733.7741 98.0104 -212202.5446 18101.3063 0.0000 0.0000 34673.3010 -155257.0126 300.7048 -189930.3136 -155158.8759 299.9882 -83.9608 -55.0338 562013.7934 9.3245 9.4110 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5985000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5985000 WRITING COORDINATES TO RESTART FILE AT STEP 5985000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5985000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5986000 33.7384 -60.3231 -61.2655 -60.3231 42.8579 17.7261 -61.2641 17.7257 -56.5226 GPRESSURE: 5986000 65.2077 -141.662 -60.4247 51.3993 134.662 3.6006 -83.3439 55.6758 -73.1847 PRESSAVG: 5986000 20.1048 -36.4147 24.4568 -36.4147 13.9825 -0.398927 24.4568 -0.398904 -28.1853 GPRESSAVG: 5986000 19.8137 -36.8423 24.2915 -36.4039 14.0967 -0.676367 24.1117 -0.111387 -27.9945 TIMING: 5986000 CPU: 15671.9, 0.00264673/step Wall: 15671.9, 0.00264673/step, 2.9511 hours remaining, 209.027344 MB of memory in use. ENERGY: 5986000 579.7781 1750.9809 1734.9821 122.9847 -212210.4559 18268.7902 0.0000 0.0000 34491.9142 -155261.0257 299.1318 -189752.9399 -155174.7601 300.1592 6.6912 42.2283 562536.1140 1.9673 1.9720 PRESSURE: 5987000 42.9778 -33.2004 -101.744 -33.2007 -248.328 62.5715 -101.743 62.5721 32.3716 GPRESSURE: 5987000 77.656 -129.669 -96.9234 46.8713 -174.185 115.122 -56.8732 95.5079 47.935 PRESSAVG: 5987000 16.4132 10.5863 1.62256 10.5863 16.4681 -0.760277 1.62255 -0.760317 -13.6988 GPRESSAVG: 5987000 16.4894 10.9533 1.66135 10.5499 16.352 -1.01922 1.78018 -0.931582 -13.685 TIMING: 5987000 CPU: 15674.5, 0.00260765/step Wall: 15674.5, 0.00260765/step, 2.90681 hours remaining, 209.027344 MB of memory in use. ENERGY: 5987000 613.8727 1804.5035 1729.1729 100.9860 -212377.0505 18223.6509 0.0000 0.0000 34499.9293 -155404.9353 299.2013 -189904.8645 -155307.1860 299.1525 -57.6597 -16.1981 562173.3444 6.3942 6.3855 PRESSURE: 5988000 -332.479 71.6646 -34.5651 71.6643 -109.595 -10.3482 -34.5653 -10.3482 1.66723 GPRESSURE: 5988000 -255.846 138.981 -19.2267 1.12868 -51.7652 -6.43563 75.9697 -64.2802 -49.0132 PRESSAVG: 5988000 0.304924 -13.3561 11.9595 -13.3561 29.8534 -18.9627 11.9594 -18.9627 8.25412 GPRESSAVG: 5988000 0.406687 -13.4436 11.9356 -13.6494 29.7653 -18.5346 12.425 -19.3209 7.87194 TIMING: 5988000 CPU: 15677.1, 0.00257689/step Wall: 15677.1, 0.00257689/step, 2.8718 hours remaining, 209.027344 MB of memory in use. ENERGY: 5988000 603.4494 1805.6337 1721.7490 94.7114 -212328.2558 18137.1574 0.0000 0.0000 34588.5738 -155376.9810 299.9700 -189965.5548 -155278.6891 299.1041 -146.8022 -118.8747 562169.8557 12.8042 12.6813 LDB: ============= START OF LOAD BALANCING ============== 15681 LDB: ============== END OF LOAD BALANCING =============== 15681 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15681 LDB: ============= START OF LOAD BALANCING ============== 15681.3 LDB: Largest compute 5826 load 0.019931 is 16.7% of average load 0.119615 LDB: Average compute 0.001347 is 1.1% of average load 0.119615 LDB: TIME 15681.3 LOAD: AVG 0.119615 MAX 0.162541 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.676 MB LDB: TIME 15681.3 LOAD: AVG 0.119615 MAX 0.162541 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.793 MB LDB: TIME 15681.3 LOAD: AVG 0.119615 MAX 0.162541 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.793 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15681.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15681.3 PRESSURE: 5989000 89.6696 -131.25 92.0915 -131.249 -83.8286 -6.20966 92.0922 -6.21008 109.996 GPRESSURE: 5989000 82.0756 -71.7421 74.3835 -145.51 -30.356 35.9084 148.209 -12.8376 163.003 PRESSAVG: 5989000 18.4667 -34.4194 6.43269 -34.4194 -22.6126 -14.5013 6.43272 -14.5013 1.51862 GPRESSAVG: 5989000 18.327 -34.3764 6.45869 -33.9199 -22.9006 -14.8478 6.19247 -14.2463 1.76057 TIMING: 5989000 CPU: 15679.6, 0.00257503/step Wall: 15679.6, 0.00257503/step, 2.86901 hours remaining, 208.531250 MB of memory in use. ENERGY: 5989000 613.6178 1773.4632 1725.4600 90.6708 -212602.0238 18504.6568 0.0000 0.0000 34662.7655 -155231.3896 300.6135 -189894.1552 -155140.8461 299.6815 38.6124 71.5743 562488.6773 -0.8758 -0.9377 PRESSURE: 5990000 162.074 3.09332 -126.012 3.09294 165.978 -247.328 -126.013 -247.329 -108.575 GPRESSURE: 5990000 191.484 36.2763 -196.77 -10.5337 157.222 -326.74 -128.274 -221.459 -34.1647 PRESSAVG: 5990000 -16.1385 -2.60644 -2.11188 -2.60644 3.27191 16.5189 -2.1119 16.519 15.6865 GPRESSAVG: 5990000 -16.0414 -2.6311 -2.28901 -2.73663 3.19632 16.3285 -2.26364 16.4441 15.5043 TIMING: 5990000 CPU: 15682.2, 0.00256173/step Wall: 15682.2, 0.00256173/step, 2.85348 hours remaining, 208.601562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5990000 582.3230 1754.5988 1725.7579 99.5664 -212477.4063 18377.6398 0.0000 0.0000 34860.4994 -155077.0210 302.3283 -189937.5204 -154974.8748 299.8340 73.1591 104.8472 561073.1050 0.9400 0.8864 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5990000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5990000 WRITING COORDINATES TO RESTART FILE AT STEP 5990000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5990000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5991000 -158.081 56.9579 -1.58196 56.9578 -179.302 -56.2575 -1.58077 -56.2586 26.1049 GPRESSURE: 5991000 -195.794 -1.81993 -32.2859 89.4437 -85.3037 -93.2954 15.7725 -38.4949 68.8372 PRESSAVG: 5991000 -2.85659 -4.96042 15.3064 -4.96042 -34.6504 7.80181 15.3064 7.80183 38.8776 GPRESSAVG: 5991000 -3.01414 -4.91061 15.3778 -5.0914 -34.5567 8.42116 15.6194 7.61163 38.8262 TIMING: 5991000 CPU: 15684.8, 0.00258341/step Wall: 15684.8, 0.00258341/step, 2.87691 hours remaining, 208.726562 MB of memory in use. ENERGY: 5991000 615.3487 1766.4970 1724.7858 102.7100 -211736.6811 18014.7626 0.0000 0.0000 34394.5852 -155117.9918 298.2877 -189512.5770 -155021.6135 300.0191 -103.7595 -70.7536 562436.3567 0.4569 0.4185 PRESSURE: 5992000 5.58128 -62.868 -68.1618 -62.8677 -57.1304 0.507493 -68.1622 0.508761 -58.2073 GPRESSURE: 5992000 33.2317 -59.0553 -47.7239 -5.27006 3.59684 -23.3139 -100.3 63.8092 -66.9169 PRESSAVG: 5992000 0.820734 32.293 -10.8507 32.293 14.7342 -5.76723 -10.8506 -5.76721 5.66423 GPRESSAVG: 5992000 1.12995 32.0992 -11.1278 32.2252 14.5721 -5.93352 -10.7443 -5.16823 5.76675 TIMING: 5992000 CPU: 15687.4, 0.00256551/step Wall: 15687.4, 0.00256551/step, 2.85627 hours remaining, 208.726562 MB of memory in use. ENERGY: 5992000 615.8323 1767.0350 1717.4560 115.0005 -211659.7159 18105.0088 0.0000 0.0000 34472.9438 -154866.4396 298.9672 -189339.3834 -154768.0295 300.3008 -36.5855 -10.0295 561813.7465 7.0730 7.1563 LDB: ============= START OF LOAD BALANCING ============== 15691.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 15691.3 LDB: =============== DONE WITH MIGRATION ================ 15691.3 LDB: ============= START OF LOAD BALANCING ============== 15691.5 LDB: Largest compute 5826 load 0.020671 is 17.3% of average load 0.119553 LDB: Average compute 0.001348 is 1.1% of average load 0.119553 LDB: TIME 15691.5 LOAD: AVG 0.119553 MAX 0.160658 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.047 MB LDB: TIME 15691.5 LOAD: AVG 0.119553 MAX 0.160658 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.051 MB LDB: TIME 15691.5 LOAD: AVG 0.119553 MAX 0.160658 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.051 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15691.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15691.6 PRESSURE: 5993000 -36.5899 -229.841 -85.9042 -229.842 220.866 -17.936 -85.9043 -17.9354 -45.9775 GPRESSURE: 5993000 -21.1713 -226.804 14.7076 -175.174 293.451 -5.60462 -118.118 -12.9597 -43.6223 PRESSAVG: 5993000 -10.9186 8.49817 -8.42053 8.49823 48.5484 -21.8758 -8.42054 -21.8759 -26.3155 GPRESSAVG: 5993000 -10.8498 8.42333 -8.5438 8.95926 48.762 -21.6068 -8.55159 -22.449 -26.5077 TIMING: 5993000 CPU: 15689.9, 0.00258025/step Wall: 15689.9, 0.00258025/step, 2.87196 hours remaining, 208.570312 MB of memory in use. ENERGY: 5993000 606.0397 1809.4809 1704.8357 109.9100 -211904.7474 18178.5990 0.0000 0.0000 34622.8285 -154873.0535 300.2671 -189495.8820 -154779.9002 300.4333 46.0994 76.2191 562028.4344 3.7714 3.8015 PRESSURE: 5994000 -6.27531 86.8308 64.3923 86.8307 -49.7535 -28.0541 64.3937 -28.0532 -69.7398 GPRESSURE: 5994000 44.1582 105.865 -6.17569 121.895 -8.62184 -57.4099 108.691 -19.4121 -67.136 PRESSAVG: 5994000 -16.2894 3.75914 8.80997 3.75914 31.268 -13.0071 8.80997 -13.0071 0.508533 GPRESSAVG: 5994000 -16.3416 3.94778 8.69951 3.52179 31.1218 -12.9571 8.83882 -12.6349 0.878682 TIMING: 5994000 CPU: 15692.5, 0.00257111/step Wall: 15692.5, 0.00257111/step, 2.86107 hours remaining, 208.640625 MB of memory in use. ENERGY: 5994000 598.6849 1796.4238 1711.5065 114.7611 -211990.0005 18304.5754 0.0000 0.0000 34658.5191 -154805.5298 300.5767 -189464.0489 -154715.2407 300.9418 -41.9229 -10.5332 563772.4481 5.1624 5.2196 PRESSURE: 5995000 -123.597 -125.256 -286.549 -125.256 173.925 83.6013 -286.549 83.6017 -63.9119 GPRESSURE: 5995000 -112.765 -146.88 -366.153 -19.5312 214.758 54.0864 -223.837 68.5257 -10.9044 PRESSAVG: 5995000 -59.5349 -21.5494 -4.10613 -21.5494 44.939 -34.8579 -4.10613 -34.8579 17.9247 GPRESSAVG: 5995000 -59.4966 -21.2799 -3.82667 -21.6124 45.0988 -35.0209 -4.64091 -34.8806 17.9645 TIMING: 5995000 CPU: 15695.1, 0.0025718/step Wall: 15695.1, 0.0025718/step, 2.86113 hours remaining, 208.640625 MB of memory in use. ENERGY: 5995000 630.1155 1811.4392 1723.8320 109.1654 -211829.1621 18172.1678 0.0000 0.0000 34461.0141 -154921.4282 298.8638 -189382.4423 -154830.6362 300.3079 -4.5282 30.3631 562984.4015 1.1096 1.1889 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5995000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 5995000 WRITING COORDINATES TO RESTART FILE AT STEP 5995000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5995000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5996000 250.905 -137.896 10.9533 -137.896 459.798 -64.1061 10.9557 -64.1066 244.069 GPRESSURE: 5996000 288.358 -116.437 28.2452 -198.776 435.27 -13.5648 68.8973 -35.1936 322.259 PRESSAVG: 5996000 1.23317 -8.62479 -38.4938 -8.62479 10.2489 -1.15699 -38.4938 -1.15695 2.61518 GPRESSAVG: 5996000 1.29948 -9.08174 -38.6531 -8.9452 10.4796 -1.54416 -38.2596 -1.34954 2.30923 TIMING: 5996000 CPU: 15697.8, 0.00273383/step Wall: 15697.8, 0.00273383/step, 3.04063 hours remaining, 208.640625 MB of memory in use. ENERGY: 5996000 650.6544 1838.3778 1716.5743 105.7249 -212979.6176 18752.4900 0.0000 0.0000 34649.1861 -155266.6101 300.4957 -189915.7962 -155168.8690 300.2075 318.2575 348.6292 560421.2721 4.6991 4.6961 LDB: ============= START OF LOAD BALANCING ============== 15701.7 LDB: ============== END OF LOAD BALANCING =============== 15701.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15701.7 LDB: ============= START OF LOAD BALANCING ============== 15702 LDB: Largest compute 5826 load 0.019490 is 16.3% of average load 0.119569 LDB: Average compute 0.001343 is 1.1% of average load 0.119569 LDB: TIME 15702 LOAD: AVG 0.119569 MAX 0.16251 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.949 MB LDB: TIME 15702 LOAD: AVG 0.119569 MAX 0.16251 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.973 MB LDB: TIME 15702 LOAD: AVG 0.119569 MAX 0.16251 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.973 MB LDB: ============== END OF LOAD BALANCING =============== 15702 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15702 PRESSURE: 5997000 -63.4912 -20.8552 -90.9352 -20.8548 0.595625 51.0943 -90.9359 51.0963 -135.567 GPRESSURE: 5997000 -62.5452 26.3913 -39.9339 -18.0799 5.37738 93.4819 -103.714 13.6256 -44.6021 PRESSAVG: 5997000 19.6974 23.0197 -10.9398 23.0197 -12.1879 -24.1773 -10.9398 -24.1772 8.21155 GPRESSAVG: 5997000 19.7792 23.161 -11.0402 22.9002 -12.1417 -24.0848 -11.0763 -23.9479 8.08963 TIMING: 5997000 CPU: 15700.4, 0.00258134/step Wall: 15700.4, 0.00258134/step, 2.87031 hours remaining, 208.382812 MB of memory in use. ENERGY: 5997000 581.5236 1766.2470 1717.2051 97.4238 -212393.4979 18265.8558 0.0000 0.0000 34749.7479 -155215.4947 301.3678 -189965.2425 -155118.2557 299.9823 -66.1540 -33.9233 562419.8784 5.2403 5.2424 PRESSURE: 5998000 -117.619 -152.926 -38.967 -152.926 -166.081 -132.526 -38.967 -132.525 -73.1224 GPRESSURE: 5998000 -38.6877 -78.2013 -55.9234 -225.738 -101.17 -109.94 21.5623 -65.8179 -115.206 PRESSAVG: 5998000 10.9113 36.3819 -12.1212 36.3819 12.9506 -8.4164 -12.1211 -8.41638 -12.3441 GPRESSAVG: 5998000 10.7951 36.5445 -12.3826 36.4627 13.0953 -7.82688 -12.1473 -8.4956 -12.1601 TIMING: 5998000 CPU: 15703, 0.00256377/step Wall: 15703, 0.00256377/step, 2.85006 hours remaining, 208.449219 MB of memory in use. ENERGY: 5998000 606.2088 1816.1859 1730.5693 107.2785 -212198.9641 18175.7702 0.0000 0.0000 34534.3999 -155228.5515 299.5002 -189762.9514 -155135.1412 299.0030 -118.9406 -85.0212 561271.3195 3.8393 3.9101 PRESSURE: 5999000 22.1862 -83.1771 -85.0498 -83.1771 563.748 206.845 -85.0502 206.841 136.291 GPRESSURE: 5999000 59.4843 -153.578 -60.4109 -12.0096 555.467 219.179 -80.9305 193.731 194.636 PRESSAVG: 5999000 17.7108 -6.61866 -13.65 -6.61865 -4.49996 -7.19791 -13.6499 -7.19797 -5.79544 GPRESSAVG: 5999000 17.5844 -6.80591 -12.9886 -6.15061 -4.68877 -7.37353 -13.6434 -7.34635 -5.75047 TIMING: 5999000 CPU: 15705.5, 0.0025696/step Wall: 15705.5, 0.0025696/step, 2.85582 hours remaining, 208.449219 MB of memory in use. ENERGY: 5999000 611.1533 1821.5436 1732.7072 98.1940 -213274.9556 18755.9162 0.0000 0.0000 34606.6859 -155648.7555 300.1271 -190255.4414 -155555.8159 298.6316 240.7416 269.8624 560328.4313 2.4718 2.3817 PRESSURE: 6000000 -172.711 75.0674 128.307 75.0675 207.755 8.71501 128.308 8.7146 -3.01394 GPRESSURE: 6000000 -136.533 126.377 148.184 28.3481 254.151 109.866 62.672 8.72559 -12.8827 PRESSAVG: 6000000 19.5051 -0.802436 3.20289 -0.802392 13.8654 -7.49856 3.20289 -7.49858 -31.7344 GPRESSAVG: 6000000 19.401 -1.01426 3.30443 -0.975403 13.6437 -7.65716 2.96738 -7.77738 -31.6135 TIMING: 6000000 CPU: 15708.1, 0.00257493/step Wall: 15708.1, 0.00257493/step, 2.86103 hours remaining, 208.449219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6000000 595.4427 1841.9061 1710.2279 109.7329 -212132.2618 18111.9138 0.0000 0.0000 34585.0179 -155178.0205 299.9392 -189763.0385 -155091.3426 298.6681 10.6767 34.9118 559798.9242 0.5454 0.4771 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6000000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6000000 WRITING COORDINATES TO RESTART FILE AT STEP 6000000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6000000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 15712 LDB: ============== END OF LOAD BALANCING =============== 15712 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15712 LDB: ============= START OF LOAD BALANCING ============== 15712.3 LDB: Largest compute 5826 load 0.019671 is 16.4% of average load 0.119602 LDB: Average compute 0.001340 is 1.1% of average load 0.119602 LDB: TIME 15712.3 LOAD: AVG 0.119602 MAX 0.164032 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.562 MB LDB: TIME 15712.3 LOAD: AVG 0.119602 MAX 0.164032 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.562 MB LDB: TIME 15712.3 LOAD: AVG 0.119602 MAX 0.164032 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.562 MB LDB: ============== END OF LOAD BALANCING =============== 15712.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15712.3 PRESSURE: 6001000 -37.7813 -11.4354 -13.9935 -11.4352 133.702 -43.2172 -13.9934 -43.2191 30.7037 GPRESSURE: 6001000 5.36597 58.3458 -8.35622 9.78431 150.422 -41.4296 -29.179 -23.6114 81.7988 PRESSAVG: 6001000 22.3567 1.80353 15.1335 1.80353 40.9034 -11.7084 15.1335 -11.7084 -48.0705 GPRESSAVG: 6001000 22.7257 1.72288 14.2577 1.78552 40.4702 -11.7938 15.9516 -11.3799 -48.085 TIMING: 6001000 CPU: 15710.7, 0.00259843/step Wall: 15710.7, 0.00259843/step, 2.88642 hours remaining, 207.796875 MB of memory in use. ENERGY: 6001000 611.7655 1770.5458 1716.5693 98.7880 -212364.5961 18317.2841 0.0000 0.0000 34564.7112 -155284.9321 299.7631 -189849.6433 -155188.4007 299.7196 42.2082 79.1955 561862.8088 5.0632 5.0370 PRESSURE: 6002000 -21.3809 48.7042 164.149 48.7048 -349.879 -69.3981 164.15 -69.3966 171.139 GPRESSURE: 6002000 -21.1049 64.9768 194.142 33.4455 -306.249 -39.6146 169.365 -106.055 207.739 PRESSAVG: 6002000 -24.5622 0.218494 14.4831 0.218496 16.6362 0.185094 14.4831 0.185099 22.1751 GPRESSAVG: 6002000 -24.949 0.652842 15.0292 0.372936 16.8214 0.134669 14.0948 0.198818 22.4863 TIMING: 6002000 CPU: 15713.3, 0.00256481/step Wall: 15713.3, 0.00256481/step, 2.84836 hours remaining, 208.000000 MB of memory in use. ENERGY: 6002000 633.7128 1782.8019 1708.5085 109.5342 -212071.7650 18252.1474 0.0000 0.0000 34426.6641 -155158.3961 298.5659 -189585.0602 -155064.9973 299.8700 -66.7067 -39.8718 561435.4801 4.7497 4.7862 PRESSURE: 6003000 -137.802 -82.7521 -74.749 -82.7518 -395.218 9.88337 -74.7487 9.88217 -88.7484 GPRESSURE: 6003000 -124.942 -90.4985 25.6919 -116.614 -357.795 45.4781 -162.55 -67.9104 -39.4647 PRESSAVG: 6003000 14.8317 18.5823 2.79535 18.5823 -11.8078 -8.95365 2.79531 -8.95364 -1.95449 GPRESSAVG: 6003000 14.9591 17.9776 2.53264 18.606 -11.8762 -8.98053 2.7994 -9.01453 -1.88328 TIMING: 6003000 CPU: 15715.8, 0.00257357/step Wall: 15715.8, 0.00257357/step, 2.85738 hours remaining, 208.000000 MB of memory in use. ENERGY: 6003000 601.4347 1844.3207 1738.4975 100.3691 -211920.8623 17942.6466 0.0000 0.0000 34481.1843 -155212.4095 299.0387 -189693.5937 -155125.4635 299.7653 -207.2561 -174.0671 561938.3817 0.3565 0.3999 PRESSURE: 6004000 68.2436 -18.8452 -113.413 -18.8443 -143.442 -19.4407 -113.413 -19.4407 -65.2526 GPRESSURE: 6004000 57.9106 50.1777 -12.4091 -95.0684 -36.3404 -35.9992 -145.222 20.5568 -60.9134 PRESSAVG: 6004000 -9.77802 -14.7798 -11.3392 -14.7798 5.59555 -14.3412 -11.3392 -14.3412 17.054 GPRESSAVG: 6004000 -10.0526 -14.6783 -11.0497 -14.8842 5.71226 -14.1238 -11.5415 -14.3206 17.045 TIMING: 6004000 CPU: 15718.4, 0.00256144/step Wall: 15718.4, 0.00256144/step, 2.8432 hours remaining, 208.000000 MB of memory in use. ENERGY: 6004000 601.0162 1713.2546 1717.7922 90.8777 -212114.5550 18099.6618 0.0000 0.0000 34630.0320 -155261.9207 300.3296 -189891.9527 -155169.9096 299.6768 -46.8170 -13.1144 560618.6096 4.2905 4.2349 LDB: ============= START OF LOAD BALANCING ============== 15722.3 LDB: ============== END OF LOAD BALANCING =============== 15722.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15722.3 LDB: ============= START OF LOAD BALANCING ============== 15722.6 LDB: Largest compute 5826 load 0.019618 is 16.4% of average load 0.119586 LDB: Average compute 0.001345 is 1.1% of average load 0.119586 LDB: TIME 15722.6 LOAD: AVG 0.119586 MAX 0.162978 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.074 MB LDB: TIME 15722.6 LOAD: AVG 0.119586 MAX 0.162978 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.074 MB LDB: TIME 15722.6 LOAD: AVG 0.119586 MAX 0.162978 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.074 MB LDB: ============== END OF LOAD BALANCING =============== 15722.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15722.6 PRESSURE: 6005000 88.8844 92.5036 15.3778 92.5049 174.774 70.9292 15.3781 70.9277 100.288 GPRESSURE: 6005000 125.03 78.6285 -52.1377 61.1869 194.849 41.2723 30.4637 36.7761 147.303 PRESSAVG: 6005000 -22.9866 12.3926 20.2109 12.3927 39.4582 -3.64874 20.2109 -3.64876 -4.59478 GPRESSAVG: 6005000 -22.8366 12.5848 20.1933 12.6117 39.3935 -3.79664 20.3343 -3.87618 -4.82696 TIMING: 6005000 CPU: 15721, 0.00258844/step Wall: 15721, 0.00258844/step, 2.87245 hours remaining, 208.636719 MB of memory in use. ENERGY: 6005000 589.2290 1771.2521 1720.8830 103.8823 -212602.1377 18648.0923 0.0000 0.0000 34544.8037 -155223.9953 299.5905 -189768.7990 -155129.8413 299.5408 121.3154 155.7275 561931.8960 3.9590 3.9100 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6005000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6005000 WRITING COORDINATES TO RESTART FILE AT STEP 6005000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6005000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6006000 -62.7229 84.1247 10.9362 84.1259 -82.0544 23.3543 10.9364 23.3554 -6.85766 GPRESSURE: 6006000 -27.6905 94.9211 -31.2032 100.278 -102.56 26.2691 -18.9382 58.14 79.2614 PRESSAVG: 6006000 -25.2938 -0.221438 -31.0442 -0.221451 -12.6028 -3.43816 -31.0441 -3.43816 38.2471 GPRESSAVG: 6006000 -25.4476 -0.00840957 -30.952 -0.373339 -12.8013 -3.44302 -31.0394 -3.23144 38.3997 TIMING: 6006000 CPU: 15723.6, 0.00258908/step Wall: 15723.6, 0.00258908/step, 2.87245 hours remaining, 208.636719 MB of memory in use. ENERGY: 6006000 602.1774 1705.8336 1731.1939 93.8202 -212252.5097 18166.5754 0.0000 0.0000 34473.6130 -155479.2963 298.9730 -189952.9093 -155378.0072 299.4995 -50.5450 -16.9964 561107.0250 0.1169 0.0503 PRESSURE: 6007000 107.062 -40.9525 12.2235 -40.9525 39.4282 23.7497 12.2225 23.7499 -185 GPRESSURE: 6007000 174.815 -67.6639 14.7745 48.0415 48.4548 -14.8734 -24.4687 6.0781 -164.968 PRESSAVG: 6007000 37.5803 -4.52011 -19.4999 -4.52006 -47.3704 -29.6738 -19.4999 -29.6738 -1.53111 GPRESSAVG: 6007000 37.821 -4.39003 -19.4803 -4.71873 -47.4419 -29.6269 -19.1268 -29.4202 -1.68834 TIMING: 6007000 CPU: 15726.1, 0.0025656/step Wall: 15726.1, 0.0025656/step, 2.84568 hours remaining, 208.636719 MB of memory in use. ENERGY: 6007000 576.8224 1761.1883 1709.3272 103.8292 -211922.8548 18171.5963 0.0000 0.0000 34414.2599 -155185.8315 298.4583 -189600.0914 -155102.1646 299.8946 -12.8365 19.4340 562917.9560 -3.7738 -3.7697 PRESSURE: 6008000 -27.7194 -134.744 142.921 -134.744 -16.58 184.379 142.921 184.377 -21.0665 GPRESSURE: 6008000 20.1445 -130.26 113.346 -48.0031 8.74833 191.728 81.2697 116.486 15.3716 PRESSAVG: 6008000 15.5178 27.3422 -23.3029 27.3422 22.8747 1.67395 -23.3029 1.67395 -35.5187 GPRESSAVG: 6008000 15.719 26.9474 -23.2794 27.4937 22.9162 1.72397 -23.337 1.2357 -35.5692 TIMING: 6008000 CPU: 15728.7, 0.00257229/step Wall: 15728.7, 0.00257229/step, 2.85239 hours remaining, 208.636719 MB of memory in use. ENERGY: 6008000 590.8641 1751.1251 1726.1636 97.0665 -212618.4506 18413.9047 0.0000 0.0000 34348.6240 -155690.7027 297.8891 -190039.3267 -155600.1000 298.8058 -21.7886 14.7548 561821.6781 0.9579 1.0220 LDB: ============= START OF LOAD BALANCING ============== 15732.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 15732.6 LDB: =============== DONE WITH MIGRATION ================ 15732.6 LDB: ============= START OF LOAD BALANCING ============== 15732.9 LDB: Largest compute 5826 load 0.020544 is 17.2% of average load 0.119567 LDB: Average compute 0.001352 is 1.1% of average load 0.119567 LDB: TIME 15732.9 LOAD: AVG 0.119567 MAX 0.163267 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.59 MB LDB: TIME 15732.9 LOAD: AVG 0.119567 MAX 0.163267 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.59 MB LDB: TIME 15732.9 LOAD: AVG 0.119567 MAX 0.163267 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.59 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15732.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15732.9 PRESSURE: 6009000 90.8311 -84.9457 -125.11 -84.9467 -22.8058 89.5532 -125.108 89.5535 -104.147 GPRESSURE: 6009000 120.037 -27.011 -82.1106 -128.161 -1.8468 88.9645 -115.573 83.7328 -53.0942 PRESSAVG: 6009000 -22.4326 -0.584449 7.89606 -0.584461 4.39788 15.4297 7.89605 15.4297 21.9754 GPRESSAVG: 6009000 -23.076 0.0490781 7.96517 -0.722906 4.743 15.2337 7.57911 15.3127 22.1257 TIMING: 6009000 CPU: 15731.3, 0.00257714/step Wall: 15731.3, 0.00257714/step, 2.85705 hours remaining, 208.328125 MB of memory in use. ENERGY: 6009000 592.2180 1810.1272 1703.9107 104.2883 -212481.4355 18316.8267 0.0000 0.0000 34439.8917 -155514.1729 298.6806 -189954.0646 -155419.3471 298.4022 -12.0406 21.6985 560713.0850 1.3135 1.2642 PRESSURE: 6010000 -284.912 8.09957 213.904 8.09834 -72.8962 111.213 213.907 111.213 31.8283 GPRESSURE: 6010000 -224.666 81.57 73.7032 0.980747 -105.089 54.4868 213.46 197.779 86.5192 PRESSAVG: 6010000 -12.2289 0.140233 2.05976 0.140223 -13.8262 -10.2235 2.05979 -10.2235 7.19137 GPRESSAVG: 6010000 -12.1013 0.0401959 1.70201 0.257771 -13.9221 -10.5086 2.32809 -10.1251 7.16006 TIMING: 6010000 CPU: 15733.9, 0.00256725/step Wall: 15733.9, 0.00256725/step, 2.84537 hours remaining, 208.769531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6010000 627.0174 1817.4129 1736.6307 109.6518 -212304.0724 18169.4307 0.0000 0.0000 34504.5334 -155339.3955 299.2412 -189843.9289 -155245.3112 298.9858 -108.6599 -81.0786 562213.9535 -6.2879 -6.2878 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6010000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6010000 WRITING COORDINATES TO RESTART FILE AT STEP 6010000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6010000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6011000 14.4344 -66.9969 89.4858 -66.9964 -121.579 12.9348 89.4868 12.9362 -112.909 GPRESSURE: 6011000 27.89 -79.5995 102.68 16.1433 -69.2973 19.8972 101.634 15.0837 -97.6128 PRESSAVG: 6011000 -5.3215 -6.58977 -27.4708 -6.5898 38.6746 17.0947 -27.4707 17.0947 -38.2351 GPRESSAVG: 6011000 -5.04205 -6.53278 -27.3944 -6.53013 38.8241 17.3619 -27.4644 17.3699 -38.1768 TIMING: 6011000 CPU: 15736.6, 0.00273485/step Wall: 15736.6, 0.00273485/step, 3.03037 hours remaining, 208.769531 MB of memory in use. ENERGY: 6011000 609.2115 1806.4335 1700.9326 103.5893 -212350.0591 18175.8777 0.0000 0.0000 34479.6982 -155474.3163 299.0258 -189954.0144 -155374.2104 299.3703 -73.3513 -46.3400 562579.2899 -1.6273 -1.4649 PRESSURE: 6012000 52.9591 -112.278 -85.7291 -112.278 231.702 30.953 -85.7297 30.9545 -53.4923 GPRESSURE: 6012000 74.0289 -107.881 -24.4319 -95.5138 279.283 4.34586 -117.531 -35.1326 -25.5751 PRESSAVG: 6012000 -6.13221 -19.1389 34.7921 -19.1389 2.70341 -10.2529 34.7921 -10.2529 22.9609 GPRESSAVG: 6012000 -6.31618 -19.4164 34.1534 -19.2142 2.88578 -10.0195 35.0833 -11.0717 22.9028 TIMING: 6012000 CPU: 15739.2, 0.00256177/step Wall: 15739.2, 0.00256177/step, 2.83787 hours remaining, 208.769531 MB of memory in use. ENERGY: 6012000 568.7070 1805.1831 1686.9141 95.0333 -212715.6814 18489.8891 0.0000 0.0000 34355.4014 -155714.5534 297.9479 -190069.9548 -155621.1169 298.8833 77.0563 109.2457 562700.6947 6.5107 6.4908 LDB: ============= START OF LOAD BALANCING ============== 15743.1 LDB: ============== END OF LOAD BALANCING =============== 15743.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15743.1 LDB: ============= START OF LOAD BALANCING ============== 15743.3 LDB: Largest compute 5826 load 0.019366 is 16.2% of average load 0.119530 LDB: Average compute 0.001346 is 1.1% of average load 0.119530 LDB: TIME 15743.3 LOAD: AVG 0.11953 MAX 0.163482 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.715 MB LDB: TIME 15743.3 LOAD: AVG 0.11953 MAX 0.163482 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.789 MB LDB: TIME 15743.3 LOAD: AVG 0.11953 MAX 0.163482 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.789 MB LDB: ============== END OF LOAD BALANCING =============== 15743.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15743.4 PRESSURE: 6013000 34.6897 -6.23909 -198.782 -6.23761 227.645 -99.1168 -198.785 -99.117 116.756 GPRESSURE: 6013000 46.2356 -47.1426 -224.442 -65.6066 255.613 6.53691 -112.416 -87.1226 168.974 PRESSAVG: 6013000 -23.3654 -15.969 23.4338 -15.969 12.8947 -20.6128 23.4338 -20.6128 21.3006 GPRESSAVG: 6013000 -23.3905 -15.8072 23.6979 -16.194 12.8445 -20.7417 23.1247 -20.2211 21.5465 TIMING: 6013000 CPU: 15741.7, 0.00258069/step Wall: 15741.7, 0.00258069/step, 2.85811 hours remaining, 206.843750 MB of memory in use. ENERGY: 6013000 614.9374 1795.5227 1712.9467 98.2795 -212822.8173 18538.4201 0.0000 0.0000 34590.6369 -155472.0740 299.9879 -190062.7109 -155371.0644 298.5218 126.3634 156.9406 558940.2774 3.6100 3.6668 PRESSURE: 6014000 28.2238 143.196 3.93431 143.195 158.501 116.998 3.93508 116.998 -11.9759 GPRESSURE: 6014000 73.6781 122.599 31.4664 167.166 205.063 46.671 43.6565 125.446 -7.38002 PRESSAVG: 6014000 -9.60386 0.128648 16.9199 0.128646 -10.232 18.5198 16.9198 18.5198 24.6033 GPRESSAVG: 6014000 -9.56547 0.258509 16.6655 0.0631703 -10.2547 18.7776 17.1998 18.1193 24.6749 TIMING: 6014000 CPU: 15744.3, 0.00256874/step Wall: 15744.3, 0.00256874/step, 2.84417 hours remaining, 207.046875 MB of memory in use. ENERGY: 6014000 599.7275 1753.8996 1737.8182 108.5227 -212502.8077 18450.2010 0.0000 0.0000 34116.3804 -155736.2583 295.8749 -189852.6387 -155646.9503 298.1538 58.2497 90.4538 562921.6506 1.5892 1.6182 PRESSURE: 6015000 -74.4276 27.2827 -167.188 27.2843 -195.47 47.9203 -167.189 47.9196 -199.607 GPRESSURE: 6015000 -54.3656 53.9907 -146.546 98.7217 -149.006 12.3856 -138.217 50.1515 -170.145 PRESSAVG: 6015000 32.533 -10.655 -13.9606 -10.655 -13.2014 12.6243 -13.9606 12.6243 -9.51282 GPRESSAVG: 6015000 32.3785 -10.4942 -13.6808 -10.3239 -13.1976 12.1534 -13.9016 13.1383 -9.50591 TIMING: 6015000 CPU: 15746.9, 0.00256438/step Wall: 15746.9, 0.00256438/step, 2.83863 hours remaining, 207.066406 MB of memory in use. ENERGY: 6015000 629.3397 1791.6101 1712.0427 90.0797 -212354.1642 18159.9888 0.0000 0.0000 34304.3449 -155666.7583 297.5051 -189971.1032 -155577.0852 297.8479 -156.5015 -124.5054 561591.1011 3.2730 3.2250 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6015000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6015000 WRITING COORDINATES TO RESTART FILE AT STEP 6015000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6015000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6016000 -102.496 29.1887 -49.9102 29.1879 28.4044 174.149 -49.9108 174.149 -167.343 GPRESSURE: 6016000 -53.2856 57.6695 -27.3658 3.18514 64.8314 201.039 -50.8965 133.773 -137.057 PRESSAVG: 6016000 -11.482 4.11715 3.80745 4.11714 17.9188 7.94435 3.80743 7.94438 -10.2999 GPRESSAVG: 6016000 -11.2215 4.33315 3.42241 3.5877 17.8041 8.29108 3.58856 7.80135 -10.2817 TIMING: 6016000 CPU: 15749.9, 0.00302766/step Wall: 15749.9, 0.00302766/step, 3.35062 hours remaining, 207.066406 MB of memory in use. ENERGY: 6016000 576.1073 1784.6018 1738.2756 117.1492 -212242.4546 18074.6521 0.0000 0.0000 34434.0796 -155517.5890 298.6302 -189951.6686 -155423.8272 298.9717 -80.4781 -41.8370 560810.7298 -1.2877 -1.2331 LDB: ============= START OF LOAD BALANCING ============== 15753.8 LDB: ============== END OF LOAD BALANCING =============== 15753.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15753.8 LDB: ============= START OF LOAD BALANCING ============== 15754.1 LDB: Largest compute 5826 load 0.021251 is 17.8% of average load 0.119511 LDB: Average compute 0.001351 is 1.1% of average load 0.119511 LDB: TIME 15754.1 LOAD: AVG 0.119511 MAX 0.161376 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.816 MB LDB: TIME 15754.1 LOAD: AVG 0.119511 MAX 0.161376 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.836 MB LDB: TIME 15754.1 LOAD: AVG 0.119511 MAX 0.161376 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.836 MB LDB: ============== END OF LOAD BALANCING =============== 15754.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15754.1 PRESSURE: 6017000 -112.854 -243.627 161.932 -243.626 -251.369 -204.123 161.933 -204.124 -75.2274 GPRESSURE: 6017000 -59.6967 -243.02 131.441 -133.157 -257.405 -215.734 191.176 -142.827 -27.7645 PRESSAVG: 6017000 -12.8544 -34.2618 10.5883 -34.2618 11.1954 -16.0498 10.5883 -16.0498 13.9707 GPRESSAVG: 6017000 -12.7642 -34.237 10.8878 -33.9949 10.869 -16.1215 10.8187 -15.7591 14.1411 TIMING: 6017000 CPU: 15752.5, 0.00257344/step Wall: 15752.5, 0.00257344/step, 2.84723 hours remaining, 208.363281 MB of memory in use. ENERGY: 6017000 641.9613 1797.8663 1716.6579 104.1454 -211921.0028 17920.0554 0.0000 0.0000 34500.8915 -155239.4250 299.2096 -189740.3165 -155148.5283 299.1494 -146.4837 -114.9552 561293.3027 4.1039 4.0820 PRESSURE: 6018000 -187.544 -47.1282 135.054 -47.1286 178.268 30.4003 135.054 30.4005 276.85 GPRESSURE: 6018000 -168.373 -143.492 146.086 -20.7408 245.374 -11.7863 112.504 -2.1789 285.603 PRESSAVG: 6018000 26.4494 6.57314 -19.7795 6.57315 -4.92979 2.01377 -19.7795 2.01377 -11.9609 GPRESSAVG: 6018000 26.3913 6.258 -20.1769 6.60364 -4.61222 2.43391 -19.8669 1.96416 -12.0646 TIMING: 6018000 CPU: 15755, 0.00256588/step Wall: 15755, 0.00256588/step, 2.83815 hours remaining, 208.769531 MB of memory in use. ENERGY: 6018000 574.8502 1805.8302 1708.2977 113.4804 -212789.7005 18629.1260 0.0000 0.0000 34549.7930 -155408.3229 299.6337 -189958.1159 -155322.9897 299.0200 89.1913 120.8681 563907.9753 3.1862 3.2382 PRESSURE: 6019000 220.171 85.371 -53.0346 85.3701 -254.616 -202.001 -53.0341 -202 -242.698 GPRESSURE: 6019000 256.881 138.574 -104.545 35.5086 -238.714 -340.318 54.5693 -117.654 -206.011 PRESSAVG: 6019000 10.0824 -11.8729 5.23231 -11.8729 -23.0202 10.6757 5.23232 10.6757 -0.728563 GPRESSAVG: 6019000 10.164 -11.7403 5.16212 -11.4259 -22.9081 10.6058 5.11826 10.401 -0.791507 TIMING: 6019000 CPU: 15757.6, 0.00256586/step Wall: 15757.6, 0.00256586/step, 2.83742 hours remaining, 208.769531 MB of memory in use. ENERGY: 6019000 586.8985 1784.9022 1720.9364 99.1991 -212470.7743 18248.5564 0.0000 0.0000 34524.0639 -155506.2178 299.4106 -190030.2817 -155410.7448 299.2466 -92.3807 -62.6145 561732.7384 -4.5554 -4.5119 PRESSURE: 6020000 -167.455 -132.399 33.5216 -132.4 16.7917 -47.4804 33.5231 -47.4796 -21.6715 GPRESSURE: 6020000 -127.986 -120.659 83.7457 -102.893 55.1136 -60.4054 44.511 17.2379 4.76872 PRESSAVG: 6020000 -6.0692 14.8473 -3.50291 14.8473 -38.5565 3.06291 -3.50293 3.06285 41.3974 GPRESSAVG: 6020000 -5.92151 14.6392 -3.64838 14.7194 -38.7777 3.04916 -2.94048 3.08181 41.3356 TIMING: 6020000 CPU: 15760.2, 0.00256634/step Wall: 15760.2, 0.00256634/step, 2.83724 hours remaining, 208.769531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6020000 602.1678 1785.8309 1729.8608 103.8708 -212552.0983 18207.7773 0.0000 0.0000 34551.7398 -155570.8510 299.6506 -190122.5907 -155481.5071 298.5140 -57.4450 -22.7012 561688.7489 -1.0761 -1.1212 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6020000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6020000 WRITING COORDINATES TO RESTART FILE AT STEP 6020000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6020000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 15764.1 LDB: ============== END OF LOAD BALANCING =============== 15764.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15764.1 LDB: ============= START OF LOAD BALANCING ============== 15764.4 LDB: Largest compute 5826 load 0.021078 is 17.6% of average load 0.119568 LDB: Average compute 0.001349 is 1.1% of average load 0.119568 LDB: TIME 15764.4 LOAD: AVG 0.119568 MAX 0.162725 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.047 MB LDB: TIME 15764.4 LOAD: AVG 0.119568 MAX 0.162725 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.25 MB LDB: TIME 15764.4 LOAD: AVG 0.119568 MAX 0.162725 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.25 MB LDB: ============== END OF LOAD BALANCING =============== 15764.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15764.4 PRESSURE: 6021000 39.5298 5.01575 128.766 5.0179 -95.9454 21.9606 128.765 21.9608 -83.1481 GPRESSURE: 6021000 39.4995 -62.9566 50.8082 136.251 -74.2998 39.2279 123.345 33.5466 -4.80191 PRESSAVG: 6021000 -23.2434 5.22135 6.24874 5.22131 7.58508 -6.81667 6.24875 -6.81665 13.3399 GPRESSAVG: 6021000 -23.5098 5.1348 6.11142 5.20772 7.63651 -6.28755 6.20444 -7.22087 13.5276 TIMING: 6021000 CPU: 15762.8, 0.00259748/step Wall: 15762.8, 0.00259748/step, 2.87093 hours remaining, 207.046875 MB of memory in use. ENERGY: 6021000 610.7991 1857.4496 1719.3987 95.4913 -212497.2290 18245.6361 0.0000 0.0000 34371.7456 -155596.7085 298.0896 -189968.4541 -155504.3232 298.7670 -46.5213 -13.2007 560707.4177 -0.7728 -0.7819 PRESSURE: 6022000 -134.829 90.7909 49.6677 90.7906 152.249 -56.0939 49.6676 -56.0932 48.7179 GPRESSURE: 6022000 -95.9535 115.073 106.62 -12.8643 148.171 -55.7908 -46.1771 -49.5728 112.389 PRESSAVG: 6022000 25.1709 9.41461 14.8676 9.41461 -19.3894 3.90138 14.8676 3.90139 0.913992 GPRESSAVG: 6022000 25.1497 9.66839 15.1407 8.95228 -19.5206 3.77314 14.4281 3.82212 1.17776 TIMING: 6022000 CPU: 15765.3, 0.00256441/step Wall: 15765.3, 0.00256441/step, 2.83367 hours remaining, 207.046875 MB of memory in use. ENERGY: 6022000 579.6942 1800.3706 1719.0796 106.5349 -212336.5157 18202.4418 0.0000 0.0000 34344.2890 -155584.1056 297.8515 -189928.3946 -155497.0400 298.2894 22.0459 54.8686 561759.1921 2.2318 2.2689 PRESSURE: 6023000 -134.737 -53.4034 -89.0503 -53.4047 -239.385 102.494 -89.05 102.494 -368.92 GPRESSURE: 6023000 -82.4365 -4.22238 -110.879 -88.4428 -183.241 50.9529 -27.2805 99.2644 -375.512 PRESSAVG: 6023000 9.65849 18.436 19.0788 18.436 -4.95755 6.91461 19.0788 6.9146 -16.5488 GPRESSAVG: 6023000 9.69393 18.1968 18.9748 18.945 -4.83844 6.7764 19.577 6.77728 -16.6996 TIMING: 6023000 CPU: 15767.9, 0.00256559/step Wall: 15767.9, 0.00256559/step, 2.83426 hours remaining, 207.066406 MB of memory in use. ENERGY: 6023000 646.8148 1777.5786 1712.2026 114.5361 -212214.4371 17998.4663 0.0000 0.0000 34623.2171 -155341.6216 300.2705 -189964.8388 -155255.1421 298.6061 -247.6806 -213.7298 562565.1528 -3.9493 -3.9480 PRESSURE: 6024000 -127.146 -71.8345 -60.4613 -71.8338 -104 52.2115 -60.4607 52.2109 -214.033 GPRESSURE: 6024000 -127.732 -96.0054 -92.8659 -31.8611 -102.412 134.875 -132.461 -30.1668 -109.609 PRESSAVG: 6024000 -18.954 -31.2027 11.3224 -31.2027 4.30147 -13.9847 11.3224 -13.9848 14.4921 GPRESSAVG: 6024000 -19.2058 -31.011 11.6708 -31.6355 4.27111 -14.4163 10.9785 -13.8722 14.7944 TIMING: 6024000 CPU: 15770.5, 0.00255916/step Wall: 15770.5, 0.00255916/step, 2.82645 hours remaining, 207.066406 MB of memory in use. ENERGY: 6024000 648.1889 1738.7148 1733.1067 103.4656 -212132.6703 18211.7030 0.0000 0.0000 34318.2096 -155379.2818 297.6253 -189697.4914 -155285.6610 299.2421 -148.3928 -113.2509 563593.8701 -0.0535 -0.0468 LDB: ============= START OF LOAD BALANCING ============== 15774.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 15774.4 LDB: =============== DONE WITH MIGRATION ================ 15774.4 LDB: ============= START OF LOAD BALANCING ============== 15774.6 LDB: Largest compute 5826 load 0.021406 is 17.9% of average load 0.119568 LDB: Average compute 0.001354 is 1.1% of average load 0.119568 LDB: TIME 15774.6 LOAD: AVG 0.119568 MAX 0.161479 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.312 MB LDB: TIME 15774.6 LOAD: AVG 0.119568 MAX 0.161479 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.387 MB LDB: TIME 15774.6 LOAD: AVG 0.119568 MAX 0.161479 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.387 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15774.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15774.7 PRESSURE: 6025000 62.6233 -61.5335 123.249 -61.5337 -221.256 50.4481 123.25 50.4475 7.80768 GPRESSURE: 6025000 110.628 -53.3379 126.68 -99.4176 -191.615 37.2029 177.362 58.8468 38.9118 PRESSAVG: 6025000 -17.0528 -17.6338 1.72543 -17.6337 -7.54262 -7.46679 1.72544 -7.46676 17.1891 GPRESSAVG: 6025000 -16.9975 -17.7633 1.35021 -17.6061 -7.68372 -7.04924 1.85467 -7.52476 17.2104 TIMING: 6025000 CPU: 15773, 0.00258106/step Wall: 15773, 0.00258106/step, 2.84992 hours remaining, 208.847656 MB of memory in use. ENERGY: 6025000 591.5261 1832.7220 1730.9345 101.8927 -212380.8545 18246.7832 0.0000 0.0000 34363.5541 -155513.4420 298.0186 -189876.9961 -155422.0413 298.9332 -50.2751 -14.0252 562597.5814 -2.4688 -2.4903 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6025000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6025000 WRITING COORDINATES TO RESTART FILE AT STEP 6025000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6025000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6026000 274.645 -60.5918 145.558 -60.5909 -132.649 27.5389 145.557 27.5384 11.4797 GPRESSURE: 6026000 249.138 -44.8887 102.202 -92.1071 -39.7696 42.4611 143.816 12.2753 35.7687 PRESSAVG: 6026000 -4.6265 1.64324 -34.1652 1.64323 1.8102 -24.828 -34.1652 -24.8279 13.9036 GPRESSAVG: 6026000 -4.44602 1.7486 -34.1851 1.81815 2.18253 -24.9451 -34.2776 -24.5706 13.6292 TIMING: 6026000 CPU: 15775.7, 0.00268632/step Wall: 15775.7, 0.00268632/step, 2.9654 hours remaining, 208.914062 MB of memory in use. ENERGY: 6026000 598.5758 1802.1675 1746.7424 109.8853 -212751.3960 18406.3856 0.0000 0.0000 34421.7973 -155665.8422 298.5237 -190087.6394 -155568.7803 298.6013 51.1584 81.7123 560138.9207 3.6958 3.7886 PRESSURE: 6027000 -31.0018 109.548 106.304 109.548 60.5198 -136.582 106.305 -136.582 -47.1017 GPRESSURE: 6027000 22.3934 6.26648 66.9079 143.689 87.1091 -162.045 126.676 -140.371 -37.0506 PRESSAVG: 6027000 -16.8298 -6.3371 -31.1495 -6.33709 26.8825 -17.7415 -31.1495 -17.7415 8.39964 GPRESSAVG: 6027000 -16.8168 -6.35781 -30.8556 -6.44918 26.671 -17.9212 -31.2782 -17.8002 8.68606 TIMING: 6027000 CPU: 15778.3, 0.00256541/step Wall: 15778.3, 0.00256541/step, 2.83121 hours remaining, 208.914062 MB of memory in use. ENERGY: 6027000 595.9365 1837.6766 1760.9318 99.3786 -212418.5561 18210.0505 0.0000 0.0000 34444.2201 -155470.3620 298.7181 -189914.5821 -155376.0117 299.0271 -5.8612 24.1506 562484.7410 6.1508 6.1801 PRESSURE: 6028000 94.8458 -51.5852 20.7377 -51.5855 -175.794 -26.1354 20.7378 -26.1358 16.3735 GPRESSURE: 6028000 69.3503 -48.2179 125.09 -46.514 -103.75 0.165036 -22.8617 -63.5265 73.7821 PRESSAVG: 6028000 3.67169 11.1949 -3.50105 11.1949 -7.06982 -2.2623 -3.50106 -2.26234 -15.6238 GPRESSAVG: 6028000 3.43953 10.7757 -3.92058 11.4191 -6.80156 -1.85462 -3.08917 -2.24311 -15.7013 TIMING: 6028000 CPU: 15780.9, 0.00256979/step Wall: 15780.9, 0.00256979/step, 2.83534 hours remaining, 208.914062 MB of memory in use. ENERGY: 6028000 615.3796 1828.9305 1746.4382 98.6223 -212825.1994 18487.1479 0.0000 0.0000 34494.7955 -155553.8853 299.1568 -190048.6808 -155458.4145 298.9848 -21.5248 13.1276 560138.7057 -6.3407 -6.3544 LDB: ============= START OF LOAD BALANCING ============== 15784.8 LDB: ============== END OF LOAD BALANCING =============== 15784.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15784.8 LDB: ============= START OF LOAD BALANCING ============== 15785 LDB: Largest compute 5826 load 0.022372 is 18.7% of average load 0.119524 LDB: Average compute 0.001347 is 1.1% of average load 0.119524 LDB: TIME 15785 LOAD: AVG 0.119524 MAX 0.160308 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.055 MB LDB: TIME 15785 LOAD: AVG 0.119524 MAX 0.160308 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.055 MB LDB: TIME 15785 LOAD: AVG 0.119524 MAX 0.160308 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.055 MB LDB: ============== END OF LOAD BALANCING =============== 15785.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15785.1 PRESSURE: 6029000 134.11 -43.0338 -44.5459 -43.0331 68.1564 10.2999 -44.5458 10.3002 153.523 GPRESSURE: 6029000 182.847 72.9016 -56.5173 -21.1179 117.039 -22.8866 21.3355 43.2473 150.747 PRESSAVG: 6029000 0.247246 -21.4065 32.9758 -21.4065 -15.6149 34.9452 32.9759 34.9452 17.0381 GPRESSAVG: 6029000 0.561882 -21.0831 33.2413 -21.5756 -15.835 34.7045 32.4114 35.0421 16.9433 TIMING: 6029000 CPU: 15783.4, 0.00258675/step Wall: 15783.4, 0.00258675/step, 2.85332 hours remaining, 209.902344 MB of memory in use. ENERGY: 6029000 573.5958 1785.1770 1698.1647 113.8146 -212717.1626 18487.1581 0.0000 0.0000 34692.6150 -155366.6374 300.8723 -190059.2524 -155273.5865 298.9230 118.5966 150.2111 562087.1620 0.5568 0.5567 PRESSURE: 6030000 -93.2897 86.4248 100.768 86.4237 -93.2984 -186.636 100.767 -186.637 1.34812 GPRESSURE: 6030000 -24.89 6.82806 70.2105 90.224 -48.5893 -143.539 130.893 -200.597 -12.7885 PRESSAVG: 6030000 24.6057 -17.5874 -22.7244 -17.5874 -13.7629 -1.5137 -22.7244 -1.51372 -7.98458 GPRESSAVG: 6030000 24.4888 -17.8587 -22.6328 -17.8208 -13.516 -1.17609 -22.948 -1.83493 -8.07983 TIMING: 6030000 CPU: 15786, 0.00256568/step Wall: 15786, 0.00256568/step, 2.82938 hours remaining, 210.171875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6030000 650.4526 1848.1854 1706.3963 96.5443 -212127.5817 18283.4223 0.0000 0.0000 34391.2810 -155151.2997 298.2590 -189542.5807 -155061.8847 299.5326 -61.7467 -28.7559 562929.5613 0.9527 0.9643 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6030000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6030000 WRITING COORDINATES TO RESTART FILE AT STEP 6030000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6030000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6031000 -97.7757 -121.949 23.5904 -121.948 -13.7981 -127.4 23.5902 -127.4 -257.163 GPRESSURE: 6031000 -9.31953 -97.5881 30.2596 -157.765 -37.0428 -123.025 -46.2821 -101.071 -228.028 PRESSAVG: 6031000 -30.3332 -6.861 18.8166 -6.86099 17.1623 -11.2688 18.8166 -11.2688 4.87833 GPRESSAVG: 6031000 -30.4408 -6.91778 18.5753 -6.9883 16.8684 -11.4553 19.2637 -11.211 5.07975 TIMING: 6031000 CPU: 15788.6, 0.0026043/step Wall: 15788.6, 0.0026043/step, 2.87125 hours remaining, 210.171875 MB of memory in use. ENERGY: 6031000 621.7457 1821.4698 1714.9188 97.4192 -211591.2279 17956.3270 0.0000 0.0000 34658.6548 -154720.6928 300.5778 -189379.3475 -154624.6598 300.0668 -122.9124 -91.4636 563404.7403 -2.7642 -2.8309 PRESSURE: 6032000 -13.3314 132.538 -98.1635 132.538 -85.2747 102.126 -98.1635 102.126 -169.161 GPRESSURE: 6032000 22.0363 107.553 -81.5159 149.025 -58.2393 64.4673 -69.2593 78.5437 -120.609 PRESSAVG: 6032000 -10.6527 -7.35844 33.9935 -7.35843 9.74055 -5.2224 33.9935 -5.2224 -11.6275 GPRESSAVG: 6032000 -10.6051 -7.17967 34.1635 -7.00563 9.9538 -5.17422 33.9355 -5.20994 -11.7967 TIMING: 6032000 CPU: 15791.2, 0.00256729/step Wall: 15791.2, 0.00256729/step, 2.82973 hours remaining, 210.171875 MB of memory in use. ENERGY: 6032000 571.1879 1863.9471 1733.9382 103.3471 -212048.9447 18197.2504 0.0000 0.0000 34479.3811 -155099.8930 299.0231 -189579.2741 -155006.0594 300.5030 -89.2555 -52.2708 561777.2648 -4.1799 -4.1493 LDB: ============= START OF LOAD BALANCING ============== 15795.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 15795.1 LDB: =============== DONE WITH MIGRATION ================ 15795.1 LDB: ============= START OF LOAD BALANCING ============== 15795.4 LDB: Largest compute 5826 load 0.022122 is 18.5% of average load 0.119622 LDB: Average compute 0.001345 is 1.1% of average load 0.119622 LDB: TIME 15795.4 LOAD: AVG 0.119622 MAX 0.161079 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.461 MB LDB: TIME 15795.4 LOAD: AVG 0.119622 MAX 0.161079 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.535 MB LDB: TIME 15795.4 LOAD: AVG 0.119622 MAX 0.161079 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.535 MB LDB: ============== END OF LOAD BALANCING =============== 15795.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15795.4 PRESSURE: 6033000 -46.241 -53.1495 -91.9026 -53.1489 -113.172 -181.107 -91.9026 -181.105 106.806 GPRESSURE: 6033000 -50.0642 -85.2762 -87.5953 16.1082 -65.5198 -126.787 -8.61438 -162.216 156.039 PRESSAVG: 6033000 -19.8109 4.66143 10.659 4.66139 11.4442 3.12742 10.659 3.1274 -2.84654 GPRESSAVG: 6033000 -19.6565 4.91702 10.2146 4.42981 11.3122 3.03583 10.8112 3.18681 -2.76062 TIMING: 6033000 CPU: 15793.8, 0.00257982/step Wall: 15793.8, 0.00257982/step, 2.84282 hours remaining, 208.507812 MB of memory in use. ENERGY: 6033000 599.5171 1792.7748 1717.2560 107.3560 -211956.5694 18170.3707 0.0000 0.0000 34635.7316 -154933.5632 300.3790 -189569.2948 -154840.9733 299.6400 -17.5357 13.4849 562574.9711 -3.7378 -3.7016 PRESSURE: 6034000 -295.081 283.986 -60.03 283.986 129.27 -26.3422 -60.0301 -26.3419 -41.3372 GPRESSURE: 6034000 -290.891 282.251 -32.3246 272.65 162.596 -70.7203 -31.5896 -54.9903 27.6703 PRESSAVG: 6034000 -18.5677 -20.9617 23.8874 -20.9617 7.92985 -13.9418 23.8874 -13.9418 22.924 GPRESSAVG: 6034000 -18.6729 -21.1554 24.0448 -20.6814 7.78771 -13.9603 23.8118 -13.9584 23.2386 TIMING: 6034000 CPU: 15796.3, 0.00256231/step Wall: 15796.3, 0.00256231/step, 2.82281 hours remaining, 208.757812 MB of memory in use. ENERGY: 6034000 623.2701 1803.4796 1724.8181 106.0637 -212199.3510 18327.2335 0.0000 0.0000 34630.4518 -154984.0342 300.3332 -189614.4860 -154889.6325 300.0612 -69.0497 -33.5415 562796.9246 4.0954 4.1178 PRESSURE: 6035000 -135.446 -16.5273 -35.3189 -16.526 23.0661 3.0235 -35.3187 3.02202 -332.101 GPRESSURE: 6035000 -116.642 -11.7438 -62.0558 -57.8618 20.872 63.9444 -1.55869 -31.9815 -253.132 PRESSAVG: 6035000 -28.4515 24.229 -17.2537 24.229 31.7523 9.90148 -17.2538 9.90153 9.69105 GPRESSAVG: 6035000 -28.5046 24.2607 -17.5287 24.1881 32.045 9.76908 -17.2331 9.66599 9.39924 TIMING: 6035000 CPU: 15798.9, 0.00255693/step Wall: 15798.9, 0.00255693/step, 2.81617 hours remaining, 208.757812 MB of memory in use. ENERGY: 6035000 597.9331 1792.3999 1727.8887 97.0902 -212189.5496 18189.5590 0.0000 0.0000 34608.3133 -155176.3655 300.1412 -189784.6788 -155086.0927 299.8967 -148.1601 -116.3006 562000.5527 4.3306 4.3132 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6035000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6035000 WRITING COORDINATES TO RESTART FILE AT STEP 6035000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6035000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6036000 -125.417 63.2978 50.4106 63.2974 -26.1918 111.632 50.4116 111.633 258.456 GPRESSURE: 6036000 -139.107 73.9848 108.728 144.357 114.672 71.0712 67.74 127.557 241.013 PRESSAVG: 6036000 -16.917 28.1199 -3.41438 28.1199 37.357 10.8945 -3.41442 10.8946 -0.707732 GPRESSAVG: 6036000 -17.2808 28.0243 -3.79396 28.089 37.7158 11.3678 -3.26455 11.016 -0.549106 TIMING: 6036000 CPU: 15801.5, 0.00258077/step Wall: 15801.5, 0.00258077/step, 2.84172 hours remaining, 208.757812 MB of memory in use. ENERGY: 6036000 617.0615 1798.9886 1696.2479 104.7200 -212505.1561 18517.6940 0.0000 0.0000 34324.1952 -155446.2491 297.6772 -189770.4443 -155352.1847 299.8148 35.6157 72.1924 561640.2299 6.5774 6.6286 LDB: ============= START OF LOAD BALANCING ============== 15805.4 LDB: ============== END OF LOAD BALANCING =============== 15805.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15805.4 LDB: ============= START OF LOAD BALANCING ============== 15805.6 LDB: Largest compute 5826 load 0.022623 is 18.9% of average load 0.119528 LDB: Average compute 0.001348 is 1.1% of average load 0.119528 LDB: TIME 15805.7 LOAD: AVG 0.119528 MAX 0.161039 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.609 MB LDB: TIME 15805.7 LOAD: AVG 0.119528 MAX 0.161039 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.75 MB LDB: TIME 15805.7 LOAD: AVG 0.119528 MAX 0.161039 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.75 MB LDB: ============== END OF LOAD BALANCING =============== 15805.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15805.7 PRESSURE: 6037000 51.8617 -51.0696 -183.193 -51.0694 94.7077 79.0011 -183.195 79.0017 -96.1568 GPRESSURE: 6037000 83.0316 -25.5661 -212.226 -34.8808 59.5302 155.84 -195.705 35.3619 0.928729 PRESSAVG: 6037000 -17.6018 10.4493 -45.2424 10.4493 1.8918 27.504 -45.2424 27.504 27.0587 GPRESSAVG: 6037000 -17.4471 10.3296 -44.5189 10.3096 1.56565 27.2578 -45.0355 27.3879 26.9555 TIMING: 6037000 CPU: 15804.1, 0.00258508/step Wall: 15804.1, 0.00258508/step, 2.84574 hours remaining, 208.355469 MB of memory in use. ENERGY: 6037000 580.8877 1747.0541 1699.2620 93.6842 -212166.3044 18161.3319 0.0000 0.0000 34520.8976 -155363.1871 299.3831 -189884.0847 -155274.1019 299.1409 16.8042 47.8302 562337.5604 3.7829 3.6914 PRESSURE: 6038000 62.0874 32.723 -11.7819 32.7225 -319.021 -17.692 -11.7811 -17.6925 70.0153 GPRESSURE: 6038000 76.3658 -73.2239 -55.9614 -56.7144 -272.188 12.5806 105.889 75.4601 105.193 PRESSAVG: 6038000 21.8143 3.60024 -19.8826 3.60023 -7.06486 -1.69298 -19.8826 -1.693 -19.8474 GPRESSAVG: 6038000 21.7265 3.27256 -20.1567 3.71509 -6.77722 -1.34762 -19.7895 -2.04258 -20.0281 TIMING: 6038000 CPU: 15806.6, 0.00256601/step Wall: 15806.6, 0.00256601/step, 2.82403 hours remaining, 208.355469 MB of memory in use. ENERGY: 6038000 613.6368 1784.4798 1707.7426 105.6551 -212077.6255 18092.5197 0.0000 0.0000 34767.0024 -155006.5892 301.5175 -189773.5916 -154914.7819 299.1306 -62.3061 -30.2100 561741.6566 -1.6993 -1.6930 PRESSURE: 6039000 -162.388 -174.409 -125.872 -174.409 -375.507 75.2604 -125.874 75.2585 -208.338 GPRESSURE: 6039000 -211.704 -147.077 -166.685 -172.775 -251.032 14.642 -87.4258 51.9208 -174.36 PRESSAVG: 6039000 32.8901 -10.8264 -1.28075 -10.8264 -50.8511 6.78779 -1.28076 6.7877 24.6211 GPRESSAVG: 6039000 32.6812 -10.6679 -1.26124 -10.9845 -51.2386 6.59726 -1.66829 6.94133 24.9662 TIMING: 6039000 CPU: 15809.2, 0.0025588/step Wall: 15809.2, 0.0025588/step, 2.81539 hours remaining, 208.355469 MB of memory in use. ENERGY: 6039000 617.4307 1806.2493 1711.4755 105.6607 -211568.9167 17891.8529 0.0000 0.0000 34642.7413 -154793.5064 300.4398 -189436.2477 -154698.5610 300.2144 -248.7445 -212.3655 564592.5998 2.2200 2.1363 PRESSURE: 6040000 70.0482 137.716 21.183 137.717 -114.9 -19.6773 21.1829 -19.6782 40.6607 GPRESSURE: 6040000 101.158 113.501 72.1905 139.215 -127.626 55.5683 -87.1667 -18.0671 115.951 PRESSAVG: 6040000 -25.8415 4.18608 2.23466 4.18608 1.54353 -4.76629 2.23465 -4.76622 21.712 GPRESSAVG: 6040000 -25.8774 4.23528 2.56576 4.27858 1.20802 -4.77536 2.00715 -4.74184 21.7639 TIMING: 6040000 CPU: 15811.7, 0.00256069/step Wall: 15811.7, 0.00256069/step, 2.81676 hours remaining, 208.355469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6040000 629.4428 1776.3954 1728.3777 97.1119 -212051.3602 18193.5108 0.0000 0.0000 34840.5195 -154786.0021 302.1551 -189626.5215 -154685.5300 300.6848 -1.3969 29.8277 562244.3055 -0.8620 -0.9685 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6040000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6040000 WRITING COORDINATES TO RESTART FILE AT STEP 6040000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6040000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 15815.8 LDB: ============== END OF LOAD BALANCING =============== 15815.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15815.8 LDB: ============= START OF LOAD BALANCING ============== 15816 LDB: Largest compute 5826 load 0.022462 is 18.8% of average load 0.119620 LDB: Average compute 0.001348 is 1.1% of average load 0.119620 LDB: TIME 15816 LOAD: AVG 0.11962 MAX 0.160506 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.676 MB LDB: TIME 15816 LOAD: AVG 0.11962 MAX 0.160506 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.883 MB LDB: TIME 15816 LOAD: AVG 0.11962 MAX 0.160506 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.883 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15816 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15816 PRESSURE: 6041000 -87.2746 123.806 8.05989 123.808 27.9489 15.357 8.0606 15.3577 -229.605 GPRESSURE: 6041000 -83.8814 47.6653 45.3282 178.517 83.5213 2.77382 -20.7391 75.4453 -184.123 PRESSAVG: 6041000 -9.79235 -16.3702 9.86504 -16.3702 -1.82791 2.72689 9.86503 2.72691 25.739 GPRESSAVG: 6041000 -9.4721 -16.115 9.89362 -16.4535 -1.81035 2.70078 10.0841 2.62304 25.508 TIMING: 6041000 CPU: 15814.4, 0.00268002/step Wall: 15814.4, 0.00268002/step, 2.94728 hours remaining, 207.781250 MB of memory in use. ENERGY: 6041000 576.6107 1806.1785 1712.6827 107.7414 -211459.3148 17875.4488 0.0000 0.0000 34505.9360 -154874.7169 299.2534 -189380.6528 -154781.3777 300.8048 -96.3102 -61.4944 562075.5288 4.7063 4.7419 PRESSURE: 6042000 230.906 -26.8727 -157.085 -26.8728 -180.246 104.341 -157.086 104.341 22.7233 GPRESSURE: 6042000 244.105 -49.7472 -161.995 -25.3773 -129.778 56.4973 -133.456 91.6179 66.0161 PRESSAVG: 6042000 27.8922 -9.42674 7.20365 -9.4267 -25.2765 8.095 7.20363 8.09498 2.03191 GPRESSAVG: 6042000 27.5783 -9.27821 7.24394 -9.40825 -25.2878 7.77793 7.0876 8.04582 2.28211 TIMING: 6042000 CPU: 15817, 0.00256115/step Wall: 15817, 0.00256115/step, 2.81584 hours remaining, 207.964844 MB of memory in use. ENERGY: 6042000 611.6731 1790.1043 1724.6767 97.7197 -212167.0290 18323.2786 0.0000 0.0000 34484.7979 -155134.7787 299.0701 -189619.5766 -155036.6910 300.2270 24.4611 60.1142 562438.1951 1.5492 1.5242 PRESSURE: 6043000 27.9396 1.89599 -98.0439 1.89583 59.7015 -170.988 -98.0429 -170.989 -65.7921 GPRESSURE: 6043000 17.7412 0.992799 -137.551 -61.6436 134.429 -157.21 -44.8846 -191.096 -21.5368 PRESSAVG: 6043000 26.1905 -21.2746 -5.55045 -21.2746 10.9735 -13.0393 -5.55045 -13.0393 -25.8376 GPRESSAVG: 6043000 26.0582 -21.1955 -6.1159 -21.0322 11.0607 -12.8411 -5.06854 -13.0816 -25.6953 TIMING: 6043000 CPU: 15819.5, 0.00256558/step Wall: 15819.5, 0.00256558/step, 2.82 hours remaining, 207.964844 MB of memory in use. ENERGY: 6043000 608.8117 1807.8958 1726.6437 95.6500 -211848.0625 18181.6824 0.0000 0.0000 34425.6003 -155001.7786 298.5567 -189427.3789 -154904.1207 300.0231 7.2830 43.5445 561938.0688 3.7755 3.8079 PRESSURE: 6044000 -427.147 -51.6744 30.4555 -51.6748 -40.1282 76.7642 30.4551 76.7637 -146.043 GPRESSURE: 6044000 -408.379 -30.3333 -9.35886 -72.2619 -30.8287 33.8171 73.5723 96.0107 -83.7247 PRESSAVG: 6044000 -18.1462 -16.1695 2.97466 -16.1695 29.8351 18.8565 2.97469 18.8565 -19.938 GPRESSAVG: 6044000 -17.9872 -16.7323 2.92533 -16.1275 29.6124 18.7571 2.78553 18.6376 -19.7878 TIMING: 6044000 CPU: 15822.1, 0.00257472/step Wall: 15822.1, 0.00257472/step, 2.82934 hours remaining, 207.964844 MB of memory in use. ENERGY: 6044000 618.1609 1815.4040 1713.0830 103.3559 -212017.4593 18014.6388 0.0000 0.0000 34499.8738 -155252.9428 299.2008 -189752.8166 -155156.2951 299.8092 -204.4395 -174.3107 562722.7699 -2.7497 -2.7208 LDB: ============= START OF LOAD BALANCING ============== 15826 LDB: ============== END OF LOAD BALANCING =============== 15826 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15826 LDB: ============= START OF LOAD BALANCING ============== 15826.3 LDB: Largest compute 5826 load 0.020804 is 17.4% of average load 0.119563 LDB: Average compute 0.001348 is 1.1% of average load 0.119563 LDB: TIME 15826.3 LOAD: AVG 0.119563 MAX 0.159323 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.098 MB LDB: TIME 15826.3 LOAD: AVG 0.119563 MAX 0.159323 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.098 MB LDB: TIME 15826.3 LOAD: AVG 0.119563 MAX 0.159323 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.098 MB LDB: ============== END OF LOAD BALANCING =============== 15826.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15826.3 PRESSURE: 6045000 5.101 12.5086 78.1704 12.5087 -46.2504 -90.6423 78.1696 -90.643 63.0539 GPRESSURE: 6045000 68.669 -37.2832 23.9621 -69.6971 -18.4091 -146.192 107.028 -62.7731 64.773 PRESSAVG: 6045000 -14.0911 0.138446 2.89902 0.138449 20.779 43.5242 2.89902 43.5242 -25.2335 GPRESSAVG: 6045000 -13.9723 0.588407 3.01648 0.0444991 20.9304 43.8893 2.79267 43.5602 -25.6145 TIMING: 6045000 CPU: 15824.7, 0.00258044/step Wall: 15824.7, 0.00258044/step, 2.8349 hours remaining, 209.410156 MB of memory in use. ENERGY: 6045000 602.3962 1760.5096 1735.8999 113.0625 -212306.9570 18320.2680 0.0000 0.0000 34356.6534 -155418.1673 297.9587 -189774.8207 -155323.8270 298.7342 7.3015 38.3443 561417.5694 -6.1819 -6.2188 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6045000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6045000 WRITING COORDINATES TO RESTART FILE AT STEP 6045000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6045000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6046000 262.805 -112.791 -84.7038 -112.791 24.06 206.961 -84.7046 206.961 -11.1878 GPRESSURE: 6046000 275.315 -90.4134 -0.680632 -136.543 70.4582 183.561 -85.3495 250.505 44.6247 PRESSAVG: 6046000 4.51099 -7.84952 12.4426 -7.84953 -22.4746 27.9028 12.4426 27.9029 26.4956 GPRESSAVG: 6046000 4.12349 -7.96063 12.3882 -7.7902 -22.3086 27.1928 12.5141 28.1182 26.6263 TIMING: 6046000 CPU: 15827.3, 0.00261859/step Wall: 15827.3, 0.00261859/step, 2.87609 hours remaining, 209.738281 MB of memory in use. ENERGY: 6046000 610.4371 1765.2096 1712.7721 114.3379 -212929.3632 18653.3007 0.0000 0.0000 34653.1789 -155420.1270 300.5303 -190073.3059 -155320.2142 299.0627 91.8922 130.1326 561870.3631 2.8440 2.8137 PRESSURE: 6047000 225.022 -54.0599 17.279 -54.0601 113.149 145.491 17.2793 145.489 -147.687 GPRESSURE: 6047000 204.112 -31.6642 31.3732 -2.00881 185.744 199.243 -62.5163 121.811 -100.25 PRESSAVG: 6047000 7.41163 14.7229 -18.3414 14.723 -23.4868 -14.0885 -18.3414 -14.0886 1.00168 GPRESSAVG: 6047000 7.1101 15.029 -18.1582 14.2546 -23.2745 -13.9768 -18.2902 -13.9801 0.883746 TIMING: 6047000 CPU: 15829.9, 0.00256694/step Wall: 15829.9, 0.00256694/step, 2.81864 hours remaining, 209.738281 MB of memory in use. ENERGY: 6047000 606.0443 1820.0303 1698.7013 97.7709 -212321.1573 18351.3674 0.0000 0.0000 34730.6015 -155016.6416 301.2018 -189747.2431 -154922.0854 299.6746 63.4948 96.5354 560719.3621 -5.0245 -5.0935 PRESSURE: 6048000 -302.858 81.2064 -28.2386 81.2064 39.9924 14.7102 -28.2382 14.7093 35.8548 GPRESSURE: 6048000 -220.386 127.688 17.8114 88.5962 73.7114 -1.32501 -117.611 45.0611 23.4247 PRESSAVG: 6048000 -16.8759 -17.1024 -13.3422 -17.1024 2.46672 7.7699 -13.3422 7.76994 9.80266 GPRESSAVG: 6048000 -16.353 -17.3448 -13.1416 -16.2694 2.14722 8.25809 -12.8926 7.37615 9.56491 TIMING: 6048000 CPU: 15832.5, 0.00256886/step Wall: 15832.5, 0.00256886/step, 2.82004 hours remaining, 209.738281 MB of memory in use. ENERGY: 6048000 601.2652 1765.8671 1736.7528 109.6367 -211898.3045 18038.2083 0.0000 0.0000 34581.0664 -155065.5080 299.9049 -189646.5743 -154968.5286 299.9141 -75.6703 -41.0831 562917.4432 -1.5355 -1.5470 LDB: ============= START OF LOAD BALANCING ============== 15836.4 LDB: ============== END OF LOAD BALANCING =============== 15836.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15836.4 LDB: ============= START OF LOAD BALANCING ============== 15836.6 LDB: Largest compute 5826 load 0.022879 is 19.1% of average load 0.119539 LDB: Average compute 0.001348 is 1.1% of average load 0.119539 LDB: TIME 15836.6 LOAD: AVG 0.119539 MAX 0.160531 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.219 MB LDB: TIME 15836.6 LOAD: AVG 0.119539 MAX 0.160531 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.426 MB LDB: TIME 15836.6 LOAD: AVG 0.119539 MAX 0.160531 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.426 MB LDB: ============== END OF LOAD BALANCING =============== 15836.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15836.6 PRESSURE: 6049000 -148.212 59.2708 6.84101 59.2706 -283.025 90.1627 6.84096 90.1624 -502.821 GPRESSURE: 6049000 -147.702 21.0828 12.102 41.8635 -249.819 101.532 65.6454 37.3694 -437.191 PRESSAVG: 6049000 -15.8676 -15.272 13.0377 -15.272 -6.88683 16.1248 13.0378 16.1247 21.6718 GPRESSAVG: 6049000 -16.012 -15.2893 13.6305 -15.5642 -6.90383 15.3714 12.7979 16.4065 21.8722 TIMING: 6049000 CPU: 15835, 0.00258012/step Wall: 15835, 0.00258012/step, 2.83168 hours remaining, 207.105469 MB of memory in use. ENERGY: 6049000 632.4502 1849.7712 1677.9299 101.2599 -211770.4585 17705.8342 0.0000 0.0000 34531.7722 -155271.4409 299.4774 -189803.2132 -155178.1918 299.7842 -311.3527 -278.2376 563235.6627 -0.3609 -0.3479 PRESSURE: 6050000 -466.866 -30.1442 -26.8467 -30.1441 -277.56 40.5601 -26.8458 40.5613 -112.473 GPRESSURE: 6050000 -391.885 16.1146 -67.4884 -66.6817 -258.066 127.941 46.6729 13.5348 -107.418 PRESSAVG: 6050000 -7.19141 -15.9351 7.92988 -15.9351 10.8303 13.0525 7.92989 13.0525 14.0753 GPRESSAVG: 6050000 -7.1917 -15.5369 7.41724 -16.114 11.1484 13.2857 7.75584 12.2511 13.97 TIMING: 6050000 CPU: 15837.6, 0.00256287/step Wall: 15837.6, 0.00256287/step, 2.81204 hours remaining, 207.488281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6050000 604.6226 1774.7631 1697.2456 104.9114 -211966.7389 17847.2701 0.0000 0.0000 34336.1402 -155601.7859 297.7808 -189937.9261 -155508.4409 298.9886 -285.6332 -252.4562 562130.5662 5.9047 5.9756 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6050000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6050000 WRITING COORDINATES TO RESTART FILE AT STEP 6050000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6050000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6051000 -170.402 41.7835 142.437 41.7834 -222.718 25.6097 142.437 25.6102 -150.329 GPRESSURE: 6051000 -119.143 18.4029 97.7985 29.0125 -204.398 -44.896 109.731 114.417 -136.566 PRESSAVG: 6051000 -2.06033 31.8556 2.30725 31.8556 15.128 -4.80059 2.3073 -4.80066 -12.0856 GPRESSAVG: 6051000 -1.74556 31.6114 2.00545 32.0299 15.1146 -4.76755 2.4362 -4.74155 -12.3923 TIMING: 6051000 CPU: 15840.2, 0.002594/step Wall: 15840.2, 0.002594/step, 2.84548 hours remaining, 207.488281 MB of memory in use. ENERGY: 6051000 628.5224 1805.0525 1722.1478 99.2105 -212445.5232 18123.8966 0.0000 0.0000 34335.4192 -155731.2741 297.7746 -190066.6933 -155633.9594 298.5043 -181.1497 -153.3687 560780.6760 0.3273 0.3256 PRESSURE: 6052000 1.10587 -27.4396 -118.953 -27.4397 -80.1173 19.3378 -118.953 19.3385 4.33896 GPRESSURE: 6052000 39.0174 1.19419 -85.422 -72.9382 -26.6002 104.841 -41.9335 -8.05243 29.8002 PRESSAVG: 6052000 -9.56813 26.7549 -10.2364 26.7549 42.9431 -17.2695 -10.2364 -17.2695 -30.0559 GPRESSAVG: 6052000 -9.28057 27.0057 -9.87377 26.6562 42.8258 -17.2285 -10.6511 -17.1754 -29.8336 TIMING: 6052000 CPU: 15842.8, 0.00256625/step Wall: 15842.8, 0.00256625/step, 2.81432 hours remaining, 207.488281 MB of memory in use. ENERGY: 6052000 619.0533 1832.8186 1706.5691 102.4761 -212133.0692 18197.3331 0.0000 0.0000 34243.2838 -155431.5352 296.9755 -189674.8191 -155339.9258 298.8672 -24.8908 14.0725 559360.7701 1.1064 1.2372 LDB: ============= START OF LOAD BALANCING ============== 15846.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 15846.7 LDB: =============== DONE WITH MIGRATION ================ 15846.7 LDB: ============= START OF LOAD BALANCING ============== 15846.9 LDB: Largest compute 5829 load 0.022348 is 18.7% of average load 0.119677 LDB: Average compute 0.001343 is 1.1% of average load 0.119677 LDB: TIME 15846.9 LOAD: AVG 0.119677 MAX 0.159722 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.363 MB LDB: TIME 15846.9 LOAD: AVG 0.119677 MAX 0.159722 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.371 MB LDB: TIME 15846.9 LOAD: AVG 0.119677 MAX 0.159722 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.371 MB LDB: ============== END OF LOAD BALANCING =============== 15846.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15847 PRESSURE: 6053000 57.0164 -54.4213 -184.072 -54.4215 -226.637 138.921 -184.071 138.92 161.703 GPRESSURE: 6053000 72.9202 -23.6632 -137.42 -158.267 -197.42 195.59 -115.915 98.6311 209.172 PRESSAVG: 6053000 -9.54619 4.66056 -14.503 4.6606 10.9327 -13.5313 -14.503 -13.5314 -6.67395 GPRESSAVG: 6053000 -9.80251 4.5255 -14.58 4.52126 10.9983 -13.2685 -14.4317 -13.5923 -6.63679 TIMING: 6053000 CPU: 15845.3, 0.00258461/step Wall: 15845.3, 0.00258461/step, 2.83374 hours remaining, 208.324219 MB of memory in use. ENERGY: 6053000 604.0480 1728.8270 1702.7776 109.7069 -212236.8621 18122.4694 0.0000 0.0000 34428.5227 -155540.5106 298.5820 -189969.0333 -155444.5954 298.7883 -2.6392 28.2244 560629.6402 -1.7625 -1.8137 PRESSURE: 6054000 15.0678 24.5478 86.3311 24.5482 93.5882 111.001 86.3308 111.002 46.544 GPRESSURE: 6054000 86.5206 100.947 41.0847 -18.9959 124.17 127.705 26.7773 113.873 32.3333 PRESSAVG: 6054000 42.5557 -24.9423 -8.90961 -24.9423 26.4761 34.2848 -8.90961 34.2848 -61.5376 GPRESSAVG: 6054000 42.9576 -25.0774 -8.57818 -24.9406 26.2921 33.8238 -8.85325 34.0596 -61.744 TIMING: 6054000 CPU: 15847.9, 0.00256672/step Wall: 15847.9, 0.00256672/step, 2.81341 hours remaining, 208.804688 MB of memory in use. ENERGY: 6054000 600.5493 1813.7505 1705.4861 113.7957 -212451.0179 18454.5123 0.0000 0.0000 34186.8939 -155576.0301 296.4865 -189762.9240 -155481.7118 298.8560 51.7333 81.0081 563152.3189 2.4981 2.5019 PRESSURE: 6055000 2.58282 -37.9819 -83.3445 -37.9828 241.112 107.204 -83.3435 107.204 -94.0979 GPRESSURE: 6055000 45.878 -76.6204 -154.749 -27.3462 235.191 71.0073 -86.4507 122.157 -18.2106 PRESSAVG: 6055000 22.1093 -21.2124 -29.8665 -21.2124 -12.9674 1.82478 -29.8665 1.82482 1.74857 GPRESSAVG: 6055000 22.0243 -21.3405 -30.0104 -21.3017 -12.948 1.83709 -29.6495 2.19569 1.65032 TIMING: 6055000 CPU: 15850.5, 0.00257512/step Wall: 15850.5, 0.00257512/step, 2.8219 hours remaining, 208.804688 MB of memory in use. ENERGY: 6055000 588.7929 1797.6283 1718.2294 102.9826 -212655.7177 18395.6392 0.0000 0.0000 34493.4492 -155558.9960 299.1451 -190052.4453 -155461.4166 299.0581 49.8658 87.6194 561364.3735 3.6301 3.5755 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6055000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6055000 WRITING COORDINATES TO RESTART FILE AT STEP 6055000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6055000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6056000 -191.147 -149.233 -17.5259 -149.233 -187.677 -49.8952 -17.5269 -49.8941 -57.5598 GPRESSURE: 6056000 -212.867 -175.915 -29.619 -131.288 -118.482 -33.5324 0.623627 -54.1546 -19.7184 PRESSAVG: 6056000 6.64625 1.52712 14.8307 1.52709 4.27655 7.89627 14.8307 7.89624 17.2539 GPRESSAVG: 6056000 6.53392 0.812283 14.7386 2.20883 3.98494 8.51339 14.759 7.24949 17.3597 TIMING: 6056000 CPU: 15853.1, 0.00263933/step Wall: 15853.1, 0.00263933/step, 2.89153 hours remaining, 208.804688 MB of memory in use. ENERGY: 6056000 612.1330 1812.8920 1723.0265 105.6110 -212350.4092 18247.2510 0.0000 0.0000 34361.4379 -155488.0578 298.0002 -189849.4957 -155399.6275 298.7960 -145.4615 -117.0227 562949.9692 9.3922 9.2928 LDB: ============= START OF LOAD BALANCING ============== 15857.1 LDB: ============== END OF LOAD BALANCING =============== 15857.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15857.1 LDB: ============= START OF LOAD BALANCING ============== 15857.3 LDB: Largest compute 5829 load 0.022166 is 18.5% of average load 0.119644 LDB: Average compute 0.001347 is 1.1% of average load 0.119644 LDB: TIME 15857.3 LOAD: AVG 0.119644 MAX 0.159709 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.328 MB LDB: TIME 15857.3 LOAD: AVG 0.119644 MAX 0.159709 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.395 MB LDB: TIME 15857.3 LOAD: AVG 0.119644 MAX 0.159709 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.395 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15857.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15857.3 PRESSURE: 6057000 15.2586 165.724 118.314 165.722 51.5741 45.1564 118.314 45.1556 -91.7293 GPRESSURE: 6057000 45.1808 77.2045 133.933 190.029 89.7537 16.752 54.2636 134.883 -48.5002 PRESSAVG: 6057000 36.9826 -11.8537 -9.68266 -11.8537 -26.8373 0.859536 -9.68267 0.859477 -12.2343 GPRESSAVG: 6057000 37.0877 -11.4061 -9.634 -12.6046 -26.7035 0.192733 -9.85169 1.81845 -12.183 TIMING: 6057000 CPU: 15855.7, 0.00259385/step Wall: 15855.7, 0.00259385/step, 2.84098 hours remaining, 208.328125 MB of memory in use. ENERGY: 6057000 597.1657 1770.4742 1742.2893 96.5339 -212348.5013 18352.3163 0.0000 0.0000 34442.8255 -155346.8964 298.7060 -189789.7220 -155256.0529 299.0910 -8.2989 28.8114 562656.0085 -0.6964 -0.5996 PRESSURE: 6058000 141.558 61.1329 -35.3145 61.1318 -10.2097 102.657 -35.3143 102.658 22.8702 GPRESSURE: 6058000 122.097 146.596 -17.8921 20.7693 24.1154 204.778 -82.1349 97.0609 111.315 PRESSAVG: 6058000 25.7251 -4.83557 18.1161 -4.83556 -18.7033 -14.8527 18.1161 -14.8527 2.09254 GPRESSAVG: 6058000 25.5361 -5.05845 17.911 -4.44133 -18.4564 -14.0114 18.2272 -15.2424 2.23127 TIMING: 6058000 CPU: 15858.3, 0.00257255/step Wall: 15858.3, 0.00257255/step, 2.81694 hours remaining, 208.328125 MB of memory in use. ENERGY: 6058000 624.1764 1833.3274 1677.3462 90.1794 -212368.7969 18276.6412 0.0000 0.0000 34330.7865 -155536.3398 297.7344 -189867.1263 -155448.5098 299.0710 51.4063 85.8426 559683.9021 3.0381 3.1037 PRESSURE: 6059000 -56.6118 57.357 24.7478 57.3579 37.5064 104.241 24.7484 104.243 -21.2834 GPRESSURE: 6059000 -83.5685 14.1383 -27.7897 102.801 141.612 131.297 73.0976 43.6518 3.54166 PRESSAVG: 6059000 -15.4859 5.33707 35.1108 5.33707 21.8791 31.1514 35.1108 31.1514 -16.0348 GPRESSAVG: 6059000 -15.3052 5.21387 35.2455 5.63201 21.6577 30.9446 35.1498 31.2011 -15.9769 TIMING: 6059000 CPU: 15860.9, 0.00257027/step Wall: 15860.9, 0.00257027/step, 2.81373 hours remaining, 208.328125 MB of memory in use. ENERGY: 6059000 585.3191 1841.3669 1708.3703 90.0505 -212654.2524 18321.6666 0.0000 0.0000 34639.0354 -155468.4437 300.4077 -190107.4791 -155374.8228 298.9120 -13.4629 20.5284 562239.6828 -3.2139 -3.2081 PRESSURE: 6060000 -70.9792 -40.2831 -65.6856 -40.284 -26.8263 10.2219 -65.6858 10.2216 -159.437 GPRESSURE: 6060000 -76.8896 17.5404 -106.574 -40.5079 7.965 -50.3762 -150.495 5.04202 -87.1582 PRESSAVG: 6060000 -28.6958 -37.0837 -1.09817 -37.0837 25.363 16.7248 -1.0982 16.7248 -14.3794 GPRESSAVG: 6060000 -28.8138 -36.6486 -0.986657 -37.386 25.6249 16.9292 -1.27036 16.4891 -14.5432 TIMING: 6060000 CPU: 15863.4, 0.00257082/step Wall: 15863.4, 0.00257082/step, 2.81362 hours remaining, 208.328125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6060000 628.0889 1807.1315 1700.6901 100.3564 -212368.9709 18261.1504 0.0000 0.0000 34444.7616 -155426.7920 298.7228 -189871.5535 -155330.5202 298.8112 -85.7475 -52.0276 561501.8895 -5.9041 -5.9107 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6060000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6060000 WRITING COORDINATES TO RESTART FILE AT STEP 6060000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6060000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 15867.4 LDB: ============== END OF LOAD BALANCING =============== 15867.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15867.4 LDB: ============= START OF LOAD BALANCING ============== 15867.6 LDB: Largest compute 5829 load 0.021750 is 18.2% of average load 0.119512 LDB: Average compute 0.001342 is 1.1% of average load 0.119512 LDB: TIME 15867.7 LOAD: AVG 0.119512 MAX 0.159191 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.672 MB LDB: TIME 15867.7 LOAD: AVG 0.119512 MAX 0.159191 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.742 MB LDB: TIME 15867.7 LOAD: AVG 0.119512 MAX 0.159191 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.742 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15867.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15867.7 PRESSURE: 6061000 12.9631 15.7562 7.55368 15.7545 -51.0532 -83.6187 7.5554 -83.6189 155.533 GPRESSURE: 6061000 75.7099 16.1301 -34.9458 124.698 -15.6429 -59.7126 60.1842 -154.836 147.394 PRESSAVG: 6061000 -19.7891 -27.2956 -16.2213 -27.2956 -3.59331 30.4489 -16.2213 30.449 18.7062 GPRESSAVG: 6061000 -19.5637 -27.4261 -16.7098 -27.3237 -3.62216 30.2836 -15.9525 30.3791 18.4181 TIMING: 6061000 CPU: 15866, 0.00261753/step Wall: 15866, 0.00261753/step, 2.86401 hours remaining, 208.839844 MB of memory in use. ENERGY: 6061000 570.1548 1860.3467 1715.2316 107.0221 -212710.3790 18243.4938 0.0000 0.0000 34483.5328 -155730.5973 299.0591 -190214.1301 -155634.8627 298.4272 39.1478 69.1538 561242.0780 -1.5587 -1.5893 PRESSURE: 6062000 -94.7462 71.9596 -185.908 71.9589 -109.258 46.1119 -185.909 46.1114 320.108 GPRESSURE: 6062000 -12.7236 -3.96845 -289.607 33.4648 -67.8669 107.327 -161.659 -9.67143 299.579 PRESSAVG: 6062000 -32.6469 -0.613485 3.45331 -0.613497 17.9872 -3.13425 3.4533 -3.13428 16.4969 GPRESSAVG: 6062000 -32.7646 -0.882216 3.69227 -0.607558 18.02 -3.30872 3.41099 -2.96034 16.6323 TIMING: 6062000 CPU: 15868.6, 0.00258021/step Wall: 15868.6, 0.00258021/step, 2.82246 hours remaining, 209.148438 MB of memory in use. ENERGY: 6062000 613.9407 1829.8631 1740.8801 107.2655 -212791.0643 18287.0808 0.0000 0.0000 34485.1619 -155726.8722 299.0732 -190212.0341 -155633.8594 298.2546 38.7014 72.9963 560237.1354 0.6124 0.6292 PRESSURE: 6063000 214.489 -76.9119 -71.9935 -76.9126 465.867 17.2656 -71.9933 17.2662 330.811 GPRESSURE: 6063000 255.052 -153.285 -137.039 -27.8847 460.086 16.4279 2.81023 13.1132 383.654 PRESSAVG: 6063000 -11.4003 -9.48511 10.7009 -9.48509 20.4971 -7.52666 10.7009 -7.52667 -20.124 GPRESSAVG: 6063000 -11.3645 -9.02021 10.8129 -9.50713 20.1332 -7.76439 10.7675 -7.43951 -19.9978 TIMING: 6063000 CPU: 15871.2, 0.00257144/step Wall: 15871.2, 0.00257144/step, 2.81215 hours remaining, 209.148438 MB of memory in use. ENERGY: 6063000 604.8641 1796.4155 1721.4200 116.2230 -212771.2054 18747.3761 0.0000 0.0000 34348.6600 -155436.2466 297.8894 -189784.9066 -155346.0334 298.2194 337.0554 366.2642 560828.2064 -3.6757 -3.7430 PRESSURE: 6064000 -332.245 -26.269 -16.6672 -26.2691 158.28 -55.4919 -16.6672 -55.4929 -39.0237 GPRESSURE: 6064000 -252.425 -70.9425 -45.4811 25.6891 189.939 -56.7 1.8453 -119.736 -50.5813 PRESSAVG: 6064000 1.55541 -26.615 -42.5782 -26.615 11.0192 14.3011 -42.5783 14.3011 -1.71515 GPRESSAVG: 6064000 1.37933 -27.2899 -42.4258 -26.4672 11.0392 14.283 -43.0459 14.1198 -1.7288 TIMING: 6064000 CPU: 15873.8, 0.00257585/step Wall: 15873.8, 0.00257585/step, 2.81626 hours remaining, 209.148438 MB of memory in use. ENERGY: 6064000 604.6931 1785.3315 1697.4579 96.4493 -212281.4290 18074.9899 0.0000 0.0000 34525.2444 -155497.2628 299.4208 -190022.5072 -155411.2511 298.2321 -70.9961 -37.6893 560279.9127 3.6198 3.5632 LDB: ============= START OF LOAD BALANCING ============== 15877.7 LDB: ============== END OF LOAD BALANCING =============== 15877.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15877.7 LDB: ============= START OF LOAD BALANCING ============== 15878 LDB: Largest compute 5829 load 0.021292 is 17.8% of average load 0.119581 LDB: Average compute 0.001346 is 1.1% of average load 0.119581 LDB: TIME 15878 LOAD: AVG 0.119581 MAX 0.160876 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.398 MB LDB: TIME 15878 LOAD: AVG 0.119581 MAX 0.160876 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.402 MB LDB: TIME 15878 LOAD: AVG 0.119581 MAX 0.160876 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.402 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15878 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15878 PRESSURE: 6065000 78.6304 85.1189 63.9859 85.1189 -31.8453 65.3916 63.9867 65.3914 -285.295 GPRESSURE: 6065000 97.2508 6.08025 88.3524 66.9664 -51.238 95.5769 58.749 66.0754 -191.472 PRESSAVG: 6065000 -34.6821 -16.724 -0.0244263 -16.724 0.0365396 14.6022 -0.0244258 14.6023 18.7449 GPRESSAVG: 6065000 -34.4977 -16.5135 -0.139682 -16.2945 -0.205569 15.1161 0.23438 14.8813 18.6543 TIMING: 6065000 CPU: 15876.4, 0.00258882/step Wall: 15876.4, 0.00258882/step, 2.82972 hours remaining, 207.558594 MB of memory in use. ENERGY: 6065000 605.1027 1776.2894 1709.2389 103.1142 -212265.1068 18285.1119 0.0000 0.0000 34493.1292 -155293.1205 299.1423 -189786.2497 -155205.9339 298.8084 -79.5033 -48.4864 562259.3865 -5.3002 -5.3497 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6065000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6065000 WRITING COORDINATES TO RESTART FILE AT STEP 6065000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6065000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6066000 -203.26 133.62 -179.896 133.618 -76.3371 26.6172 -179.896 26.6181 -109.785 GPRESSURE: 6066000 -139.493 139.63 -212.297 87.8021 -44.6503 26.2426 -181.433 16.7183 -106.978 PRESSAVG: 6066000 -52.1077 1.76218 -18.51 1.76218 0.753164 7.53379 -18.51 7.53384 51.6699 GPRESSAVG: 6066000 -52.0485 1.19878 -18.553 1.77322 0.84923 6.75489 -18.1742 7.66977 51.3115 TIMING: 6066000 CPU: 15879, 0.00258698/step Wall: 15879, 0.00258698/step, 2.82699 hours remaining, 207.761719 MB of memory in use. ENERGY: 6066000 604.5901 1798.1336 1720.2816 102.7588 -211946.1141 18009.3638 0.0000 0.0000 34385.7411 -155325.2452 298.2110 -189710.9862 -155235.0130 299.3048 -129.7939 -97.0406 562622.1280 0.1051 0.0374 PRESSURE: 6067000 89.4601 90.1505 198.602 90.1505 -294.989 85.1069 198.603 85.1076 -176.416 GPRESSURE: 6067000 69.3908 52.3595 160.425 123.905 -212.097 103.487 220.111 131.352 -137.817 PRESSAVG: 6067000 45.6496 -36.0782 1.41885 -36.0782 2.33213 -20.4245 1.41884 -20.4245 -50.83 GPRESSAVG: 6067000 45.251 -35.7833 0.703307 -36.16 2.52623 -19.5121 1.62791 -20.7616 -50.671 TIMING: 6067000 CPU: 15881.5, 0.00256632/step Wall: 15881.5, 0.00256632/step, 2.80371 hours remaining, 207.761719 MB of memory in use. ENERGY: 6067000 623.1295 1801.7040 1714.1724 96.0256 -212297.8764 18167.3016 0.0000 0.0000 34425.0908 -155470.4524 298.5522 -189895.5432 -155379.2019 299.1704 -127.3150 -93.5078 561704.5286 -0.9494 -0.9646 PRESSURE: 6068000 -12.1585 98.6021 -5.27866 98.6021 -118.608 47.7782 -5.27909 47.7784 1.00957 GPRESSURE: 6068000 30.9229 130.108 -0.455089 137.595 -120.555 33.9358 -38.1763 91.6437 61.408 PRESSAVG: 6068000 2.26141 7.71286 7.10928 7.71288 12.3936 13.6205 7.1093 13.6205 -10.2983 GPRESSAVG: 6068000 2.25207 7.54955 7.58371 8.00795 12.2866 13.4118 7.16432 13.5995 -10.4319 TIMING: 6068000 CPU: 15884.1, 0.00256864/step Wall: 15884.1, 0.00256864/step, 2.80553 hours remaining, 207.761719 MB of memory in use. ENERGY: 6068000 614.6203 1756.2433 1711.4488 114.2864 -212770.8498 18384.9122 0.0000 0.0000 34519.8474 -155669.4914 299.3740 -190189.3388 -155567.2740 299.0303 -43.2522 -9.4080 561918.1670 1.4522 1.3689 LDB: ============= START OF LOAD BALANCING ============== 15888 LDB: ============== END OF LOAD BALANCING =============== 15888 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15888 LDB: ============= START OF LOAD BALANCING ============== 15888.3 LDB: Largest compute 5829 load 0.021042 is 17.6% of average load 0.119592 LDB: Average compute 0.001346 is 1.1% of average load 0.119592 LDB: TIME 15888.3 LOAD: AVG 0.119592 MAX 0.161041 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.398 MB LDB: TIME 15888.3 LOAD: AVG 0.119592 MAX 0.161041 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.605 MB LDB: TIME 15888.3 LOAD: AVG 0.119592 MAX 0.161041 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.605 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15888.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15888.3 PRESSURE: 6069000 -246.494 28.3266 97.3897 28.3268 -127.93 36.7027 97.3903 36.7033 -33.6005 GPRESSURE: 6069000 -220.307 -17.2732 68.421 92.5641 -91.856 35.9394 220.526 83.4091 5.20487 PRESSAVG: 6069000 30.8518 -2.06542 -21.8828 -2.06547 -2.84924 20.7914 -21.8828 20.7914 -3.51054 GPRESSAVG: 6069000 30.8693 -1.42474 -21.6205 -2.80756 -2.88702 20.9626 -22.2673 20.9041 -3.43763 TIMING: 6069000 CPU: 15886.7, 0.00258855/step Wall: 15886.7, 0.00258855/step, 2.82655 hours remaining, 207.816406 MB of memory in use. ENERGY: 6069000 608.5471 1826.0944 1699.0043 106.4621 -212473.0721 18254.8348 0.0000 0.0000 34413.3192 -155564.8102 298.4502 -189978.1294 -155474.5659 298.3201 -136.0081 -102.3194 561216.8910 8.1640 8.1815 PRESSURE: 6070000 40.1512 -98.0979 -46.1216 -98.0969 190.831 -64.6628 -46.1205 -64.663 16.3093 GPRESSURE: 6070000 88.84 -131.78 -196.018 -44.4763 219.283 -81.3004 54.0266 -84.0035 53.5034 PRESSAVG: 6070000 14.971 -30.0543 -2.56117 -30.0543 -9.19503 -8.82976 -2.56122 -8.82976 18.9287 GPRESSAVG: 6070000 14.9439 -30.1612 -3.4431 -30.005 -9.20145 -9.00198 -2.20006 -8.76563 18.951 TIMING: 6070000 CPU: 15889.2, 0.00256795/step Wall: 15889.2, 0.00256795/step, 2.80335 hours remaining, 208.054688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6070000 594.9338 1841.6991 1729.2047 95.7141 -212528.1204 18379.0033 0.0000 0.0000 34363.8852 -155523.6802 298.0214 -189887.5655 -155429.1565 299.0211 82.4304 120.5420 560993.5941 8.2349 8.2311 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6070000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6070000 WRITING COORDINATES TO RESTART FILE AT STEP 6070000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6070000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6071000 89.3633 39.1277 95.8318 39.1294 -15.154 -76.2035 95.8309 -76.2037 112.024 GPRESSURE: 6071000 141.075 -8.67462 22.1132 10.3141 43.3098 -61.4249 82.8984 -10.7534 91.5389 PRESSAVG: 6071000 4.51104 -10.7643 14.1397 -10.7643 -34.3741 -11.622 14.1397 -11.622 32.9396 GPRESSAVG: 6071000 4.71395 -11.1176 14.7544 -10.9414 -34.6903 -11.7133 13.7136 -11.2716 33.0473 TIMING: 6071000 CPU: 15892.1, 0.00285609/step Wall: 15892.1, 0.00285609/step, 3.11711 hours remaining, 208.054688 MB of memory in use. ENERGY: 6071000 613.8527 1752.1789 1712.4066 117.9862 -212385.8314 18342.0988 0.0000 0.0000 34544.1328 -155303.1755 299.5846 -189847.3083 -155210.5777 300.1624 62.0779 91.9745 561267.8193 1.0255 1.0236 PRESSURE: 6072000 -350.724 22.502 151.071 22.5018 -92.6116 85.6 151.071 85.5987 -180.592 GPRESSURE: 6072000 -319.7 83.1507 111.511 61.4448 -67.4919 100.426 106.951 60.4775 -140.247 PRESSAVG: 6072000 4.28997 -19.2434 -20.1882 -19.2434 -12.4274 -14.5505 -20.1882 -14.5505 5.23845 GPRESSAVG: 6072000 4.22848 -18.86 -20.099 -18.9661 -12.5906 -14.2187 -20.1035 -14.6524 5.28207 TIMING: 6072000 CPU: 15894.7, 0.00257353/step Wall: 15894.7, 0.00257353/step, 2.80801 hours remaining, 208.054688 MB of memory in use. ENERGY: 6072000 618.6256 1737.3190 1699.8174 100.5985 -211927.2289 17919.9137 0.0000 0.0000 34402.7430 -155448.2117 298.3584 -189850.9547 -155353.9951 299.7120 -207.9759 -175.8130 562448.7563 -0.9663 -1.0267 LDB: ============= START OF LOAD BALANCING ============== 15898.6 LDB: ============== END OF LOAD BALANCING =============== 15898.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15898.6 LDB: ============= START OF LOAD BALANCING ============== 15898.9 LDB: Largest compute 5829 load 0.021716 is 18.2% of average load 0.119628 LDB: Average compute 0.001339 is 1.1% of average load 0.119628 LDB: TIME 15898.9 LOAD: AVG 0.119628 MAX 0.161839 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.129 MB LDB: TIME 15898.9 LOAD: AVG 0.119628 MAX 0.161839 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.203 MB LDB: TIME 15898.9 LOAD: AVG 0.119628 MAX 0.161839 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.203 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15898.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15898.9 PRESSURE: 6073000 -210.162 -63.5104 5.13468 -63.5104 -29.711 107.273 5.13366 107.273 -237.807 GPRESSURE: 6073000 -155.838 -25.3743 50.7339 -81.0369 -4.73454 77.0947 45.2148 141.292 -221.523 PRESSAVG: 6073000 -24.5786 22.7022 -7.45302 22.7022 22.5541 -28.9807 -7.453 -28.9807 -1.23274 GPRESSAVG: 6073000 -24.8658 22.5416 -7.06487 22.4471 22.7942 -29.1422 -6.958 -29.0819 -1.1433 TIMING: 6073000 CPU: 15897.3, 0.00258076/step Wall: 15897.3, 0.00258076/step, 2.81518 hours remaining, 209.062500 MB of memory in use. ENERGY: 6073000 606.4686 1803.2811 1685.1083 94.5256 -212333.4084 18132.1333 0.0000 0.0000 34729.6422 -155282.2493 301.1935 -190011.8915 -155194.3300 298.7771 -159.2267 -127.3652 560808.3636 -1.0857 -1.0716 PRESSURE: 6074000 83.5327 169.947 -103.224 169.948 29.0893 39.3292 -103.223 39.3285 -68.5824 GPRESSURE: 6074000 120.979 129.23 -113.648 154.93 101.679 48.0523 -44.0954 -4.54099 -75.0212 PRESSAVG: 6074000 0.521018 -18.8611 -5.11894 -18.861 18.3852 2.18416 -5.11893 2.18417 -16.1506 GPRESSAVG: 6074000 0.731202 -19.281 -5.56661 -18.7086 18.5167 2.16838 -5.17242 2.39859 -16.4288 TIMING: 6074000 CPU: 15899.8, 0.00256824/step Wall: 15899.8, 0.00256824/step, 2.80081 hours remaining, 209.468750 MB of memory in use. ENERGY: 6074000 581.5096 1776.5528 1688.3171 91.3099 -212594.3393 18514.0112 0.0000 0.0000 34421.4503 -155521.1884 298.5207 -189942.6388 -155420.8073 299.1501 14.6799 49.2123 563080.7237 0.9185 0.9397 PRESSURE: 6075000 50.8886 -25.735 73.7885 -25.7343 92.53 -184.54 73.7884 -184.539 -345.998 GPRESSURE: 6075000 59.7605 -5.31761 4.93694 -27.5879 128.918 -174.721 124.045 -185.97 -299.634 PRESSAVG: 6075000 -28.6758 2.27992 -3.17929 2.27993 9.70157 33.2928 -3.1793 33.2928 11.5533 GPRESSAVG: 6075000 -28.9406 2.46506 -3.50336 2.28216 9.39882 33.6667 -3.12367 33.2024 11.9762 TIMING: 6075000 CPU: 15902.4, 0.00257058/step Wall: 15902.4, 0.00257058/step, 2.80265 hours remaining, 209.468750 MB of memory in use. ENERGY: 6075000 587.5736 1793.6853 1711.8088 85.4964 -212650.8482 18393.3834 0.0000 0.0000 34526.9928 -155551.9079 299.4360 -190078.9007 -155459.8196 298.8774 -67.5265 -36.9850 564481.0157 -2.4736 -2.5218 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6075000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6075000 WRITING COORDINATES TO RESTART FILE AT STEP 6075000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6075000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6076000 -220.69 -28.2288 -123.071 -28.2289 245.804 -90.59 -123.072 -90.5905 197.253 GPRESSURE: 6076000 -110.316 -148.148 -97.9906 41.8558 204.267 -160.057 -182.613 -32.8676 234.869 PRESSAVG: 6076000 -20.1471 2.84763 5.34933 2.84764 -0.896899 0.448478 5.34932 0.448506 25.5052 GPRESSAVG: 6076000 -20.1529 3.15163 5.36603 2.81833 -1.00739 0.54817 5.03133 0.495301 25.7003 TIMING: 6076000 CPU: 15905, 0.00261329/step Wall: 15905, 0.00261329/step, 2.84849 hours remaining, 209.593750 MB of memory in use. ENERGY: 6076000 607.4994 1753.9410 1732.1104 90.4727 -212790.2982 18699.7414 0.0000 0.0000 34431.9526 -155474.5807 298.6117 -189906.5332 -155382.9698 298.7505 74.1221 109.6065 563022.6761 1.4871 1.5133 LDB: ============= START OF LOAD BALANCING ============== 15908.9 LDB: ============== END OF LOAD BALANCING =============== 15908.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15908.9 LDB: ============= START OF LOAD BALANCING ============== 15909.2 LDB: Largest compute 5826 load 0.021513 is 18.0% of average load 0.119570 LDB: Average compute 0.001339 is 1.1% of average load 0.119570 LDB: TIME 15909.2 LOAD: AVG 0.11957 MAX 0.16442 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.047 MB LDB: TIME 15909.2 LOAD: AVG 0.11957 MAX 0.16442 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.047 MB LDB: TIME 15909.2 LOAD: AVG 0.11957 MAX 0.16442 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.047 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15909.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15909.2 PRESSURE: 6077000 11.7926 138.331 108.891 138.331 -65.1954 -14.5286 108.892 -14.5267 75.361 GPRESSURE: 6077000 62.6432 137.456 77.388 95.5684 -55.7767 -50.9838 131.606 -40.949 107.379 PRESSAVG: 6077000 33.0583 43.1928 8.2895 43.1928 -31.6083 15.3989 8.28951 15.3989 -7.88625 GPRESSAVG: 6077000 33.0202 43.2175 8.24986 42.6794 -31.3728 15.0233 8.56035 15.5312 -8.0312 TIMING: 6077000 CPU: 15907.6, 0.00258183/step Wall: 15907.6, 0.00258183/step, 2.81348 hours remaining, 208.109375 MB of memory in use. ENERGY: 6077000 572.6140 1793.1665 1718.8720 91.8736 -212621.7328 18400.8273 0.0000 0.0000 34196.4974 -155847.8820 296.5698 -190044.3794 -155758.4575 297.9850 7.3194 38.0819 561943.5566 -2.1454 -2.1279 PRESSURE: 6078000 74.5551 16.185 11.3776 16.1861 -143.913 -46.114 11.3781 -46.1137 -61.2898 GPRESSURE: 6078000 178.647 20.0774 -48.4179 15.4149 -92.937 71.2603 23.6446 -64.1023 -105.946 PRESSAVG: 6078000 30.5598 -9.90494 -25.4055 -9.90499 -57.9926 -8.27336 -25.4055 -8.27338 22.4981 GPRESSAVG: 6078000 30.7755 -10.4507 -25.1971 -9.63916 -58.1425 -8.05585 -25.7187 -8.27336 22.5978 TIMING: 6078000 CPU: 15910.2, 0.00257304/step Wall: 15910.2, 0.00257304/step, 2.80318 hours remaining, 208.312500 MB of memory in use. ENERGY: 6078000 610.5662 1798.0771 1700.6918 100.8263 -212367.3965 18167.1080 0.0000 0.0000 34384.6202 -155605.5070 298.2013 -189990.1271 -155518.1677 298.2913 -43.5493 -6.7454 563070.8073 -1.6449 -1.5897 PRESSURE: 6079000 11.0272 -30.3572 -188.02 -30.3551 111.607 -115.816 -188.02 -115.816 13.0418 GPRESSURE: 6079000 30.645 -54.7513 -150.59 -86.0489 101.29 -143.593 -131.701 -87.4105 91.2818 PRESSAVG: 6079000 3.27406 6.59033 1.29215 6.5903 -6.37176 -14.5646 1.29215 -14.5646 7.66967 GPRESSAVG: 6079000 3.3111 7.10517 1.52732 6.79575 -6.13977 -14.7464 1.46526 -14.7513 7.45431 TIMING: 6079000 CPU: 15912.7, 0.00257367/step Wall: 15912.7, 0.00257367/step, 2.80316 hours remaining, 208.312500 MB of memory in use. ENERGY: 6079000 578.2690 1785.2168 1716.9553 95.4272 -212204.5964 18334.0867 0.0000 0.0000 34523.3005 -155171.3408 299.4040 -189694.6414 -155080.4851 299.2321 45.2254 74.4056 561899.4792 1.5240 1.5419 PRESSURE: 6080000 74.3535 -47.0157 -22.6791 -47.0159 134.886 146.771 -22.6798 146.77 65.477 GPRESSURE: 6080000 122.612 -11.8659 19.149 -64.1796 226.614 62.0291 -146.926 153.172 19.4786 PRESSAVG: 6080000 29.1496 5.83359 -8.05329 5.8336 9.26859 -1.47977 -8.05327 -1.47974 -45.2889 GPRESSAVG: 6080000 29.1892 6.0228 -8.2878 5.79601 9.25775 -1.33897 -7.88479 -1.36096 -45.5666 TIMING: 6080000 CPU: 15915.3, 0.00258138/step Wall: 15915.3, 0.00258138/step, 2.81084 hours remaining, 208.312500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6080000 562.0789 1798.9772 1739.9502 92.9151 -212226.4260 18246.5556 0.0000 0.0000 34603.2974 -155182.6516 300.0977 -189785.9490 -155088.3292 299.5600 91.5722 122.9015 560999.8399 -2.2902 -2.3732 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6080000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6080000 WRITING COORDINATES TO RESTART FILE AT STEP 6080000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6080000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 15919.3 LDB: ============== END OF LOAD BALANCING =============== 15919.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15919.3 LDB: ============= START OF LOAD BALANCING ============== 15919.5 LDB: Largest compute 5826 load 0.023370 is 19.5% of average load 0.119604 LDB: Average compute 0.001341 is 1.1% of average load 0.119604 LDB: TIME 15919.5 LOAD: AVG 0.119604 MAX 0.163266 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.816 MB LDB: TIME 15919.5 LOAD: AVG 0.119604 MAX 0.163266 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.023 MB LDB: TIME 15919.5 LOAD: AVG 0.119604 MAX 0.163266 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.023 MB LDB: ============== END OF LOAD BALANCING =============== 15919.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15919.5 PRESSURE: 6081000 28.8008 59.9353 45.5404 59.9354 -400.522 -39.1077 45.5406 -39.1072 40.4892 GPRESSURE: 6081000 79.9282 -70.3476 -55.1038 173.986 -383.243 8.5193 76.8741 -61.8519 78.169 PRESSAVG: 6081000 2.29113 32.637 3.32768 32.637 3.06124 6.95611 3.3277 6.95603 10.0306 GPRESSAVG: 6081000 2.10666 31.744 3.14794 33.0214 3.25733 6.49523 3.27775 7.08164 9.83307 TIMING: 6081000 CPU: 15917.9, 0.00259584/step Wall: 15917.9, 0.00259584/step, 2.82586 hours remaining, 207.082031 MB of memory in use. ENERGY: 6081000 610.2388 1747.5286 1731.5613 106.0101 -211770.3619 18125.7039 0.0000 0.0000 34422.0687 -155027.2505 298.5260 -189449.3192 -154940.3921 299.8780 -110.4106 -75.0486 563447.8746 5.1276 5.0657 PRESSURE: 6082000 -161.41 -203.612 -67.9853 -203.61 161.196 -60.7898 -67.9846 -60.7893 -178.501 GPRESSURE: 6082000 -120.215 -110.504 -146.873 -229.878 119.867 -56.6012 -40.9279 -130.229 -84.6757 PRESSAVG: 6082000 4.58306 -16.7938 4.05378 -16.7939 -16.6827 16.4095 4.0538 16.4094 0.142327 GPRESSAVG: 6082000 4.66081 -16.4674 4.18477 -17.3691 -16.9254 15.9992 4.24209 16.5803 0.243394 TIMING: 6082000 CPU: 15920.5, 0.00256316/step Wall: 15920.5, 0.00256316/step, 2.78957 hours remaining, 207.082031 MB of memory in use. ENERGY: 6082000 582.2492 1744.4768 1722.0886 108.6775 -212291.1277 18295.7738 0.0000 0.0000 34542.7358 -155295.1261 299.5725 -189837.8619 -155198.6041 299.7570 -59.5716 -28.3412 562873.2054 -3.9858 -4.0071 PRESSURE: 6083000 122.078 -70.6885 25.3101 -70.6891 7.6499 68.3239 25.3104 68.3239 -153.803 GPRESSURE: 6083000 139.152 -5.01639 71.1944 -45.7886 66.4618 48.0349 8.19057 82.751 -116.925 PRESSAVG: 6083000 -14.8087 -23.8578 -0.0268566 -23.8578 50.5379 5.63936 -0.0268314 5.63931 -41.5284 GPRESSAVG: 6083000 -14.9973 -24.0741 0.419962 -23.2816 50.3272 5.70325 -0.379128 5.70501 -41.415 TIMING: 6083000 CPU: 15923, 0.00256726/step Wall: 15923, 0.00256726/step, 2.79332 hours remaining, 207.082031 MB of memory in use. ENERGY: 6083000 572.4095 1740.2579 1731.6933 99.1731 -212451.2416 18295.1243 0.0000 0.0000 34323.0849 -155689.4986 297.6676 -190012.5835 -155598.6275 298.9228 -8.0253 29.5631 560967.6848 -1.9331 -2.0284 PRESSURE: 6084000 -53.357 -23.2861 38.4569 -23.2872 -114.792 -7.91049 38.4573 -7.91073 -186.298 GPRESSURE: 6084000 13.2369 -86.3229 9.14945 -2.26936 -91.5008 7.91078 26.6215 89.7555 -170.875 PRESSAVG: 6084000 -5.35457 -6.84315 10.0239 -6.84316 6.25584 1.25865 10.0239 1.25864 5.47174 GPRESSAVG: 6084000 -5.48141 -6.90883 10.0564 -7.08177 6.14164 1.37157 9.93474 1.03779 5.49053 TIMING: 6084000 CPU: 15925.6, 0.00255693/step Wall: 15925.6, 0.00255693/step, 2.78137 hours remaining, 207.082031 MB of memory in use. ENERGY: 6084000 608.8407 1778.5844 1724.4089 104.8499 -212494.9382 18075.2911 0.0000 0.0000 34439.2050 -155763.7583 298.6746 -190202.9633 -155668.1492 298.1795 -118.1491 -83.0462 561617.2151 2.1243 2.0503 LDB: ============= START OF LOAD BALANCING ============== 15929.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 15929.5 LDB: =============== DONE WITH MIGRATION ================ 15929.5 LDB: ============= START OF LOAD BALANCING ============== 15929.8 LDB: Largest compute 5826 load 0.020836 is 17.4% of average load 0.119568 LDB: Average compute 0.001339 is 1.1% of average load 0.119568 LDB: TIME 15929.8 LOAD: AVG 0.119568 MAX 0.16456 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.078 MB LDB: TIME 15929.8 LOAD: AVG 0.119568 MAX 0.16456 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.082 MB LDB: TIME 15929.8 LOAD: AVG 0.119568 MAX 0.16456 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.082 MB LDB: ============== END OF LOAD BALANCING =============== 15929.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15929.8 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6085000 WRITING COORDINATES TO RESTART FILE AT STEP 6085000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6085000 52.2689 -52.7365 -16.0021 -52.7365 127.579 142.69 -16.0013 142.691 104.455 GPRESSURE: 6085000 99.8905 -62.4522 -37.1063 -88.0018 147.035 126.645 -33.9159 172.992 134.202 PRESSAVG: 6085000 6.49103 -41.732 2.90121 -41.732 -16.8461 12.183 2.90116 12.183 4.4555 GPRESSAVG: 6085000 6.59801 -41.9739 2.66045 -41.2975 -16.7044 11.8934 3.04119 11.9431 4.20063 TIMING: 6085000 CPU: 15928.2, 0.00264973/step Wall: 15928.2, 0.00264973/step, 2.88158 hours remaining, 209.558594 MB of memory in use. ENERGY: 6085000 575.9345 1776.8819 1725.1384 98.7524 -212787.8898 18561.5232 0.0000 0.0000 34515.6961 -155533.9633 299.3380 -190049.6594 -155437.2026 298.7865 94.7678 127.0428 561782.7714 -1.9665 -1.9686 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6085000 WRITING VELOCITIES TO RESTART FILE AT STEP 6085000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6086000 314.433 33.9223 111.6 33.9231 15.6262 88.1578 111.601 88.1591 44.3085 GPRESSURE: 6086000 370.781 25.7466 208.38 66.8873 66.6913 36.6731 -9.51589 50.9736 43.6387 PRESSAVG: 6086000 -17.6192 -29.7308 7.10667 -29.7308 16.7014 0.865336 7.10665 0.865342 20.2501 GPRESSAVG: 6086000 -17.7712 -29.139 6.97678 -30.4824 16.8168 0.960545 6.93441 1.42677 20.34 TIMING: 6086000 CPU: 15930.8, 0.00257667/step Wall: 15930.8, 0.00257667/step, 2.80141 hours remaining, 209.558594 MB of memory in use. ENERGY: 6086000 569.1660 1774.1095 1713.4926 94.6573 -212540.4373 18318.7828 0.0000 0.0000 34544.5304 -155525.6987 299.5881 -190070.2291 -155427.7344 299.0550 124.7894 160.3704 559841.4005 6.4441 6.4619 PRESSURE: 6087000 -96.0341 36.0433 113.49 36.0452 91.4967 -85.2819 113.491 -85.2831 -37.8545 GPRESSURE: 6087000 1.57102 63.6316 139.24 51.618 95.624 1.99762 115.315 -90.4165 -20.4038 PRESSAVG: 6087000 15.7879 17.3797 -43.5168 17.3796 21.8402 8.23173 -43.5167 8.2317 -8.75947 GPRESSAVG: 6087000 16.0395 17.5807 -42.9199 17.4483 21.8342 8.18207 -43.6852 7.86206 -9.05268 TIMING: 6087000 CPU: 15933.4, 0.00256913/step Wall: 15933.4, 0.00256913/step, 2.7925 hours remaining, 209.558594 MB of memory in use. ENERGY: 6087000 607.9835 1777.9010 1736.8514 99.4318 -212413.2702 18301.8298 0.0000 0.0000 34510.2523 -155379.0204 299.2908 -189889.2727 -155292.1127 299.2966 -14.1306 25.5971 560934.6152 9.6229 9.6070 PRESSURE: 6088000 264.349 -59.3774 -92.1882 -59.3768 -154.664 115.201 -92.1877 115.2 -16.1577 GPRESSURE: 6088000 342.647 -42.6142 -10.7848 -28.032 -125.474 31.5138 -69.8876 316.117 -27.8692 PRESSAVG: 6088000 3.26118 -7.75996 24.3449 -7.75995 9.36162 5.0119 24.3449 5.01188 -20.0068 GPRESSAVG: 6088000 3.1135 -7.51562 23.6257 -7.84849 9.46242 5.63462 24.3757 4.53051 -19.9128 TIMING: 6088000 CPU: 15936, 0.00256267/step Wall: 15936, 0.00256267/step, 2.78477 hours remaining, 209.558594 MB of memory in use. ENERGY: 6088000 623.5579 1794.3925 1713.8201 99.7249 -212898.6959 18443.3079 0.0000 0.0000 34497.8954 -155725.9970 299.1836 -190223.8925 -155634.6121 298.5194 31.1758 63.1011 560401.4889 -2.4613 -2.4456 LDB: ============= START OF LOAD BALANCING ============== 15939.9 LDB: ============== END OF LOAD BALANCING =============== 15939.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15939.9 LDB: ============= START OF LOAD BALANCING ============== 15940.1 LDB: Largest compute 5826 load 0.023309 is 19.5% of average load 0.119609 LDB: Average compute 0.001339 is 1.1% of average load 0.119609 LDB: TIME 15940.1 LOAD: AVG 0.119609 MAX 0.160672 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.16 MB LDB: TIME 15940.1 LOAD: AVG 0.119609 MAX 0.160672 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.277 MB LDB: TIME 15940.1 LOAD: AVG 0.119609 MAX 0.160672 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.277 MB LDB: ============== END OF LOAD BALANCING =============== 15940.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15940.1 PRESSURE: 6089000 -87.8944 30.619 8.49271 30.6199 -168.421 -104.466 8.4929 -104.465 -121.939 GPRESSURE: 6089000 -72.0798 29.5641 -20.5595 -54.9427 -140.702 -102.097 -20.4253 -140.099 -60.9078 PRESSAVG: 6089000 14.3994 15.7753 3.69548 15.7753 -17.652 29.8655 3.69551 29.8654 7.85564 GPRESSAVG: 6089000 14.546 15.4344 4.5429 16.0943 -17.8152 29.2565 3.25322 30.133 7.96586 TIMING: 6089000 CPU: 15938.5, 0.00258458/step Wall: 15938.5, 0.00258458/step, 2.80786 hours remaining, 208.074219 MB of memory in use. ENERGY: 6089000 570.3449 1786.4409 1724.9265 91.4989 -212399.4312 18078.0215 0.0000 0.0000 34523.5872 -155624.6112 299.4065 -190148.1984 -155521.3448 298.2552 -126.0848 -91.2298 562801.2377 1.5343 1.5656 PRESSURE: 6090000 26.7295 -8.043 2.74751 -8.04248 -431.087 -52.1996 2.74697 -52.1995 -267.589 GPRESSURE: 6090000 63.8657 -14.3968 33.0848 -22.7843 -463.057 -68.6595 -98.576 -49.2142 -169.35 PRESSAVG: 6090000 4.13249 -14.6421 4.92049 -14.6421 9.71208 -4.35385 4.92048 -4.35381 -0.154876 GPRESSAVG: 6090000 3.94185 -14.6628 4.23262 -14.8883 9.77877 -4.08158 5.22683 -4.32865 -0.135319 TIMING: 6090000 CPU: 15941.1, 0.00257871/step Wall: 15941.1, 0.00257871/step, 2.80077 hours remaining, 208.140625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6090000 602.6642 1805.4476 1720.0762 100.9849 -211936.8918 17950.3636 0.0000 0.0000 34406.8636 -155350.4916 298.3942 -189757.3552 -155261.2811 298.8967 -223.9824 -189.5137 562831.6790 4.5632 4.5284 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6090000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6090000 WRITING COORDINATES TO RESTART FILE AT STEP 6090000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6090000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6091000 44.5205 -237.115 -35.0608 -237.114 10.7484 -160.223 -35.0608 -160.222 122.784 GPRESSURE: 6091000 52.2749 -254.943 -17.2745 -311.347 81.2962 -117.27 12.4751 -186.829 155.308 PRESSAVG: 6091000 -13.975 -11.0641 33.4042 -11.0641 -30.3674 18.7057 33.4042 18.7057 28.9523 GPRESSAVG: 6091000 -13.9743 -10.5452 33.735 -11.1682 -30.3963 18.8195 32.8073 18.3797 28.9833 TIMING: 6091000 CPU: 15943.8, 0.00265001/step Wall: 15943.8, 0.00265001/step, 2.87747 hours remaining, 208.140625 MB of memory in use. ENERGY: 6091000 597.0148 1780.8709 1711.9134 103.0501 -212405.5987 18207.7166 0.0000 0.0000 34499.6974 -155505.3354 299.1993 -190005.0328 -155415.4347 299.3556 59.3509 96.2930 558936.1388 -5.1300 -5.1291 PRESSURE: 6092000 88.5043 11.173 123.513 11.1734 -151.831 -135.983 123.513 -135.983 -58.0153 GPRESSURE: 6092000 118.484 -88.6697 98.3724 8.78405 -111.147 -111.07 126.561 -146.227 -36.2676 PRESSAVG: 6092000 -13.0245 -4.33001 -2.36993 -4.33003 18.0202 -20.6247 -2.36991 -20.6247 6.88889 GPRESSAVG: 6092000 -13.0674 -4.33875 -2.35433 -4.17416 18.0318 -20.5407 -1.87674 -20.7012 6.77776 TIMING: 6092000 CPU: 15946.3, 0.00256469/step Wall: 15946.3, 0.00256469/step, 2.78411 hours remaining, 208.140625 MB of memory in use. ENERGY: 6092000 603.2137 1822.8503 1724.0043 110.1061 -211981.2009 18207.4483 0.0000 0.0000 34683.1885 -154830.3896 300.7906 -189513.5781 -154731.7017 299.5650 -40.4475 -9.6433 563831.6233 3.9615 3.9141 LDB: ============= START OF LOAD BALANCING ============== 15950.3 LDB: ============== END OF LOAD BALANCING =============== 15950.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15950.3 LDB: ============= START OF LOAD BALANCING ============== 15950.5 LDB: Largest compute 5826 load 0.021107 is 17.7% of average load 0.119579 LDB: Average compute 0.001342 is 1.1% of average load 0.119579 LDB: TIME 15950.5 LOAD: AVG 0.119579 MAX 0.161339 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.457 MB LDB: TIME 15950.5 LOAD: AVG 0.119579 MAX 0.161339 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.664 MB LDB: TIME 15950.5 LOAD: AVG 0.119579 MAX 0.161339 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.664 MB LDB: ============== END OF LOAD BALANCING =============== 15950.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15950.5 PRESSURE: 6093000 24.1283 -25.4855 -37.9038 -25.4868 35.2654 40.5687 -37.9035 40.5678 -118.684 GPRESSURE: 6093000 45.07 39.0115 25.883 -105.365 52.4728 -34.6674 -20.0757 122.394 -55.8822 PRESSAVG: 6093000 3.69702 -10.7404 -3.87458 -10.7404 35.5775 -8.77709 -3.87458 -8.77704 -28.7203 GPRESSAVG: 6093000 3.72709 -11.0078 -4.12716 -10.9267 35.6763 -8.63008 -4.2707 -8.34074 -28.8387 TIMING: 6093000 CPU: 15948.9, 0.00258647/step Wall: 15948.9, 0.00258647/step, 2.80704 hours remaining, 207.871094 MB of memory in use. ENERGY: 6093000 620.3484 1767.9950 1702.9620 113.8356 -211757.5477 18107.2359 0.0000 0.0000 34681.8375 -154763.3333 300.7789 -189445.1708 -154667.4268 300.5766 -19.7634 13.8869 562776.4803 3.5181 3.5216 PRESSURE: 6094000 -8.47027 -18.3982 23.4823 -18.3977 -111.491 -67.8308 23.4818 -67.8308 259.868 GPRESSURE: 6094000 59.4002 -67.4905 -60.0998 -1.17626 -93.0384 -47.1251 117.636 -26.7066 278.24 PRESSAVG: 6094000 5.20541 -18.5263 10.53 -18.5262 18.5016 3.16523 10.5301 3.16518 -11.2855 GPRESSAVG: 6094000 5.39772 -18.3644 10.3583 -18.557 18.5878 2.66972 10.882 2.97204 -11.3906 TIMING: 6094000 CPU: 15951.5, 0.00256895/step Wall: 15951.5, 0.00256895/step, 2.78732 hours remaining, 207.871094 MB of memory in use. ENERGY: 6094000 573.2451 1824.6952 1705.9074 102.0254 -212373.8873 18454.5490 0.0000 0.0000 34382.1544 -155331.3108 298.1799 -189713.4652 -155240.5273 300.5564 46.6356 81.5341 562074.6540 4.1405 4.1983 PRESSURE: 6095000 281.934 3.37818 36.0642 3.37884 69.8121 -32.466 36.0646 -32.4652 395.356 GPRESSURE: 6095000 272.885 16.0522 20.3647 6.37338 124.736 -118.918 33.6096 -26.1753 448.789 PRESSAVG: 6095000 -24.1195 -13.7161 1.55295 -13.7161 -19.7165 26.2491 1.55295 26.2491 39.6599 GPRESSAVG: 6095000 -24.3887 -14.3322 2.19308 -13.5122 -19.5116 26.9945 1.37331 25.9576 39.9272 TIMING: 6095000 CPU: 15954.1, 0.00256732/step Wall: 15954.1, 0.00256732/step, 2.78483 hours remaining, 207.960938 MB of memory in use. ENERGY: 6095000 532.0530 1853.5149 1692.9520 101.6684 -212054.4073 18360.8929 0.0000 0.0000 34344.0144 -155169.3116 297.8491 -189513.3260 -155067.9918 299.7669 249.0340 282.1363 563055.0106 -1.3920 -1.3244 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6095000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6095000 WRITING COORDINATES TO RESTART FILE AT STEP 6095000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6095000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6096000 -357.12 109.329 -1.48659 109.331 202.16 125.901 -1.48759 125.9 -127.629 GPRESSURE: 6096000 -287.328 76.6357 58.6457 117.574 145.613 83.6238 -20.8759 107.571 -47.9706 PRESSAVG: 6096000 14.1363 -17.127 -21.3647 -17.127 -4.50306 21.8684 -21.3647 21.8683 10.8898 GPRESSAVG: 6096000 14.2127 -16.984 -21.7142 -17.4414 -4.59192 21.6965 -21.3626 21.5525 10.948 TIMING: 6096000 CPU: 15956.6, 0.00257824/step Wall: 15956.6, 0.00257824/step, 2.79596 hours remaining, 207.960938 MB of memory in use. ENERGY: 6096000 599.7921 1821.7256 1698.7109 110.3978 -212216.7460 18173.7517 0.0000 0.0000 34453.7981 -155358.5697 298.8012 -189812.3678 -155259.5131 299.6903 -94.1963 -63.2288 563011.6602 6.8410 6.8563 LDB: ============= START OF LOAD BALANCING ============== 15960.6 LDB: ============== END OF LOAD BALANCING =============== 15960.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15960.6 LDB: ============= START OF LOAD BALANCING ============== 15960.8 LDB: Largest compute 5826 load 0.024245 is 20.3% of average load 0.119610 LDB: Average compute 0.001346 is 1.1% of average load 0.119610 LDB: TIME 15960.8 LOAD: AVG 0.11961 MAX 0.161986 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 210.789 MB LDB: TIME 15960.8 LOAD: AVG 0.11961 MAX 0.161986 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.992 MB LDB: TIME 15960.8 LOAD: AVG 0.11961 MAX 0.161986 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.992 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15960.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15960.8 PRESSURE: 6097000 -62.9568 -88.8172 15.9967 -88.8165 -45.9242 117.697 15.9975 117.699 -76.235 GPRESSURE: 6097000 -62.5457 -131.575 -6.29916 -195.19 22.5361 56.4453 17.3661 167.741 -26.6167 PRESSAVG: 6097000 -19.8425 3.37333 0.515787 3.37335 17.7149 6.30019 0.515766 6.30019 -9.0087 GPRESSAVG: 6097000 -20.0058 3.72478 0.74552 3.43889 17.9604 6.69816 0.124785 6.34327 -8.91342 TIMING: 6097000 CPU: 15959.2, 0.00258187/step Wall: 15959.2, 0.00258187/step, 2.79917 hours remaining, 207.257812 MB of memory in use. ENERGY: 6097000 615.7986 1807.4151 1719.8154 102.5107 -212544.4665 18346.6740 0.0000 0.0000 34528.0243 -155424.2283 299.4449 -189952.2526 -155318.9082 298.9698 -61.7054 -22.2087 562631.3446 -3.7121 -3.6529 PRESSURE: 6098000 18.8952 48.9119 21.245 48.9114 60.1878 99.4906 21.2441 99.4917 -76.52 GPRESSURE: 6098000 85.8058 6.2314 -21.861 76.2119 38.1603 103.771 102.026 155.583 -29.8151 PRESSAVG: 6098000 -33.4673 -10.821 -29.4441 -10.821 55.4142 -0.121127 -29.4441 -0.121156 -8.60394 GPRESSAVG: 6098000 -33.5264 -11.1075 -29.6021 -10.342 55.2018 -0.37413 -29.29 0.0978283 -8.5365 TIMING: 6098000 CPU: 15961.8, 0.00256872/step Wall: 15961.8, 0.00256872/step, 2.7842 hours remaining, 207.257812 MB of memory in use. ENERGY: 6098000 590.3318 1756.1570 1702.7333 93.1548 -212557.7176 18428.9735 0.0000 0.0000 34306.5937 -155679.7736 297.5246 -189986.3673 -155587.3655 297.8332 0.8543 31.3837 562637.2535 4.4477 4.3797 PRESSURE: 6099000 -111.582 -96.4045 -80.9566 -96.4053 69.2609 -167.07 -80.9565 -167.072 -53.7354 GPRESSURE: 6099000 -87.9286 -63.5062 -76.7828 -88.5281 117.102 -164.158 -40.6344 -248.886 -27.6894 PRESSAVG: 6099000 4.38337 -19.7634 -16.728 -19.7633 -3.95244 -12.8353 -16.728 -12.8353 0.153374 GPRESSAVG: 6099000 4.44032 -19.6602 -16.6365 -20.2035 -4.11677 -12.537 -16.7583 -13.1023 0.0461326 TIMING: 6099000 CPU: 15964.4, 0.00256766/step Wall: 15964.4, 0.00256766/step, 2.78235 hours remaining, 207.257812 MB of memory in use. ENERGY: 6099000 606.5290 1786.0020 1725.4940 96.5757 -212627.7916 18201.5360 0.0000 0.0000 34351.8377 -155859.8172 297.9170 -190211.6549 -155768.5856 297.9370 -32.0188 0.4945 561615.5385 0.1948 0.1232 PRESSURE: 6100000 -11.5242 -77.55 -82.1634 -77.5498 -139.309 -72.2635 -82.1626 -72.2632 -13.7997 GPRESSURE: 6100000 -7.61409 -86.6319 -113.813 -16.8157 -116.424 -110.191 -126.402 -124.574 58.8424 PRESSAVG: 6100000 -1.55266 -3.80668 -14.7909 -3.80672 -42.4577 -14.7504 -14.7909 -14.7503 48.4021 GPRESSAVG: 6100000 -1.57011 -3.51779 -15.2109 -3.61209 -42.6068 -14.9397 -14.8957 -14.7091 48.4147 TIMING: 6100000 CPU: 15966.9, 0.00257158/step Wall: 15966.9, 0.00257158/step, 2.78588 hours remaining, 207.257812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6100000 579.1761 1776.0601 1714.5769 108.6883 -212311.1027 18196.0920 0.0000 0.0000 34694.6702 -155241.8392 300.8902 -189936.5094 -155152.8843 298.8216 -54.8777 -21.7319 561722.0733 1.4639 1.4126 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6100000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6100000 WRITING COORDINATES TO RESTART FILE AT STEP 6100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6100000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 15970.9 LDB: ============== END OF LOAD BALANCING =============== 15970.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15970.9 LDB: ============= START OF LOAD BALANCING ============== 15971.2 LDB: Largest compute 5826 load 0.023096 is 19.3% of average load 0.119604 LDB: Average compute 0.001351 is 1.1% of average load 0.119604 LDB: TIME 15971.2 LOAD: AVG 0.119604 MAX 0.161423 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.113 MB LDB: TIME 15971.2 LOAD: AVG 0.119604 MAX 0.161423 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.117 MB LDB: TIME 15971.2 LOAD: AVG 0.119604 MAX 0.161423 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.117 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15971.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15971.2 PRESSURE: 6101000 262.647 124.616 -17.1871 124.616 -127.41 -122.361 -17.1864 -122.361 -120.157 GPRESSURE: 6101000 284.335 227.784 -19.9191 118.121 -79.9882 -130.714 -106.276 -88.2509 -69.9399 PRESSAVG: 6101000 9.04321 -13.4812 2.63491 -13.4812 -49.4371 -9.11529 2.63489 -9.1153 20.9615 GPRESSAVG: 6101000 9.12964 -13.9807 2.70681 -13.4476 -49.0145 -9.67327 2.68627 -8.20699 20.7879 TIMING: 6101000 CPU: 15969.6, 0.00266352/step Wall: 15969.6, 0.00266352/step, 2.88474 hours remaining, 210.273438 MB of memory in use. ENERGY: 6101000 621.3789 1767.7645 1736.4135 117.0966 -212656.0195 18380.9576 0.0000 0.0000 34834.7364 -155197.6720 302.1049 -190032.4084 -155111.4932 299.7885 5.0267 44.8023 561782.4586 -6.4775 -6.3656 PRESSURE: 6102000 20.1023 42.126 66.8579 42.1258 -75.8255 -89.5678 66.8586 -89.5677 -124.034 GPRESSURE: 6102000 39.0316 34.7585 34.3837 48.5458 -89.7763 -42.8663 117.072 -92.4188 -31.1031 PRESSAVG: 6102000 17.0201 -6.96284 19.6718 -6.96285 -13.502 -27.5752 19.6718 -27.5753 -2.76641 GPRESSAVG: 6102000 17.0401 -6.92283 20.1534 -7.18489 -13.5875 -27.5108 19.2449 -27.8643 -2.54782 TIMING: 6102000 CPU: 15972.1, 0.00256018/step Wall: 15972.1, 0.00256018/step, 2.7721 hours remaining, 210.343750 MB of memory in use. ENERGY: 6102000 594.5698 1809.0297 1702.9614 100.1727 -212204.6762 18114.0491 0.0000 0.0000 34662.5297 -155221.3638 300.6114 -189883.8936 -155122.1090 299.6471 -59.9190 -27.2826 560637.0687 0.2506 0.3016 PRESSURE: 6103000 74.845 -90.855 44.4844 -90.8539 217.666 -72.0942 44.4851 -72.094 142.852 GPRESSURE: 6103000 57.0784 -92.68 60.0352 -86.17 250.043 -48.957 -34.3634 -83.4914 233.285 PRESSAVG: 6103000 3.20411 23.776 14.0282 23.776 46.4976 9.18364 14.0282 9.18362 -57.8602 GPRESSAVG: 6103000 3.09077 23.5417 13.4948 23.4456 46.6926 8.88084 14.3616 9.45418 -57.6877 TIMING: 6103000 CPU: 15974.7, 0.00256782/step Wall: 15974.7, 0.00256782/step, 2.77967 hours remaining, 210.343750 MB of memory in use. ENERGY: 6103000 602.1277 1893.4520 1698.9562 115.5905 -212628.4404 18524.5581 0.0000 0.0000 34486.2314 -155307.5244 299.0825 -189793.7558 -155215.4880 299.3465 145.1209 180.1357 561432.5914 -2.7195 -2.6348 PRESSURE: 6104000 113.399 97.4658 177.736 97.4669 115.91 107.785 177.736 107.785 111.89 GPRESSURE: 6104000 86.1347 159.127 88.4713 17.2179 127.835 74.0173 235.845 103.879 225.811 PRESSAVG: 6104000 -7.54219 18.7246 16.9371 18.7246 45.291 -11.2414 16.937 -11.2414 -32.5653 GPRESSAVG: 6104000 -7.18802 18.7551 16.784 18.9818 45.1686 -10.8654 17.2273 -11.7001 -32.8265 TIMING: 6104000 CPU: 15977.3, 0.00256082/step Wall: 15977.3, 0.00256082/step, 2.77138 hours remaining, 210.414062 MB of memory in use. ENERGY: 6104000 620.7791 1794.5683 1734.0108 108.8152 -212317.7473 18254.8402 0.0000 0.0000 34349.1159 -155455.6178 297.8933 -189804.7337 -155361.4944 299.4860 113.7330 146.5937 561881.4695 1.7278 1.7180 LDB: ============= START OF LOAD BALANCING ============== 15981.2 LDB: ============== END OF LOAD BALANCING =============== 15981.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15981.2 LDB: ============= START OF LOAD BALANCING ============== 15981.5 LDB: Largest compute 5826 load 0.022810 is 19.1% of average load 0.119598 LDB: Average compute 0.001348 is 1.1% of average load 0.119598 LDB: TIME 15981.5 LOAD: AVG 0.119598 MAX 0.161087 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.715 MB LDB: TIME 15981.5 LOAD: AVG 0.119598 MAX 0.161087 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.715 MB LDB: TIME 15981.5 LOAD: AVG 0.119598 MAX 0.161087 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.715 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 15981.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15981.5 PRESSURE: 6105000 -36.6023 -9.7138 -133.252 -9.71332 -200.215 -123.26 -133.251 -123.261 -175.075 GPRESSURE: 6105000 4.72124 10.713 -162.379 -60.8783 -181.173 -108.748 -223.477 -128.749 -127.061 PRESSAVG: 6105000 12.6846 -2.04184 14.2803 -2.0419 -3.24435 -14.3515 14.2803 -14.3515 -30.5896 GPRESSAVG: 6105000 12.4425 -1.68251 14.2302 -2.28209 -3.46088 -14.4009 14.3927 -14.0206 -30.2616 TIMING: 6105000 CPU: 15979.9, 0.002576/step Wall: 15979.9, 0.002576/step, 2.78709 hours remaining, 209.539062 MB of memory in use. ENERGY: 6105000 612.6003 1728.5114 1698.2057 93.2166 -212018.9860 18027.3012 0.0000 0.0000 34355.2657 -155503.8852 297.9467 -189859.1509 -155407.6489 298.7479 -137.2974 -101.1711 562024.5365 -7.0498 -7.0933 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6105000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6105000 WRITING COORDINATES TO RESTART FILE AT STEP 6105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6106000 45.259 35.8227 -180.769 35.8237 -277.551 -57.4918 -180.769 -57.4922 -254.445 GPRESSURE: 6106000 13.6128 103.425 -54.2863 -51.5211 -191.568 -128.569 -269.641 -40.3547 -209.07 PRESSAVG: 6106000 7.45897 7.90937 -15.271 7.90936 0.261375 -25.8036 -15.271 -25.8036 -24.2227 GPRESSAVG: 6106000 7.56506 7.67302 -14.5187 8.21515 0.360008 -26.0216 -15.6774 -25.4353 -24.4214 TIMING: 6106000 CPU: 15982.7, 0.0028214/step Wall: 15982.7, 0.0028214/step, 3.05181 hours remaining, 209.960938 MB of memory in use. ENERGY: 6106000 605.3235 1790.7189 1748.3153 107.1272 -212075.3370 18073.9750 0.0000 0.0000 34425.4199 -155324.4572 298.5551 -189749.8771 -155231.1109 298.8380 -162.2459 -129.0083 563129.8984 -5.5008 -5.4988 PRESSURE: 6107000 -208.586 -124.628 -65.3695 -124.628 -306.699 56.3297 -65.3698 56.3296 -107.158 GPRESSURE: 6107000 -176.77 -219.118 -93.4808 -113.478 -226.796 38.1339 -83.231 150.601 -110.309 PRESSAVG: 6107000 12.8534 -5.30497 -33.1907 -5.305 -28.089 1.46546 -33.1907 1.46547 10.6404 GPRESSAVG: 6107000 12.7366 -5.43214 -33.6408 -5.05707 -28.2941 1.81153 -33.014 0.59931 10.8283 TIMING: 6107000 CPU: 15985.2, 0.0025591/step Wall: 15985.2, 0.0025591/step, 2.76739 hours remaining, 209.960938 MB of memory in use. ENERGY: 6107000 575.9174 1791.8916 1729.1323 104.8948 -212164.4685 17996.6728 0.0000 0.0000 34621.0847 -155344.8748 300.2520 -189965.9595 -155245.8186 299.5883 -207.4811 -171.2918 562625.5244 -1.5317 -1.5764 PRESSURE: 6108000 -91.3756 -146.206 -93.0295 -146.206 -134.356 -97.1443 -93.029 -97.1447 -173.51 GPRESSURE: 6108000 -73.7116 -199.115 -56.6782 -54.5413 -120.75 -56.321 -113.411 -120.343 -91.1452 PRESSAVG: 6108000 14.9712 10.0205 -12.7083 10.0206 -22.9896 8.65985 -12.7083 8.65987 18.9257 GPRESSAVG: 6108000 15.0057 10.2076 -12.618 9.45361 -23.0591 8.58547 -12.7737 8.77335 18.7606 TIMING: 6108000 CPU: 15987.8, 0.00256161/step Wall: 15987.8, 0.00256161/step, 2.76938 hours remaining, 209.960938 MB of memory in use. ENERGY: 6108000 609.8515 1812.6868 1712.2258 89.6801 -212575.7401 18422.3495 0.0000 0.0000 34650.3943 -155278.5520 300.5062 -189928.9463 -155185.3127 299.5836 -133.0805 -95.2023 563406.1302 3.6358 3.5691 LDB: ============= START OF LOAD BALANCING ============== 15991.7 LDB: ============== END OF LOAD BALANCING =============== 15991.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15991.7 LDB: ============= START OF LOAD BALANCING ============== 15992 LDB: Largest compute 5826 load 0.022389 is 18.7% of average load 0.119548 LDB: Average compute 0.001349 is 1.1% of average load 0.119548 LDB: TIME 15992 LOAD: AVG 0.119548 MAX 0.162468 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.762 MB LDB: TIME 15992 LOAD: AVG 0.119548 MAX 0.162468 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.781 MB LDB: TIME 15992 LOAD: AVG 0.119548 MAX 0.162468 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.781 MB LDB: ============== END OF LOAD BALANCING =============== 15992 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15992 PRESSURE: 6109000 -105.919 -82.7045 85.9862 -82.7045 -67.0887 122.17 85.9851 122.17 -169.218 GPRESSURE: 6109000 -83.2755 -144.099 74.5926 -23.7214 -62.7797 131.727 80.0691 97.3866 -109.861 PRESSAVG: 6109000 -26.5827 -7.7476 -4.17138 -7.74758 24.6579 -7.12218 -4.17139 -7.1222 -7.02434 GPRESSAVG: 6109000 -26.3883 -8.17471 -4.40666 -7.4094 24.6483 -7.36347 -4.24989 -6.50319 -7.44865 TIMING: 6109000 CPU: 15990.4, 0.00257361/step Wall: 15990.4, 0.00257361/step, 2.78165 hours remaining, 208.070312 MB of memory in use. ENERGY: 6109000 604.0717 1807.6000 1721.3156 95.0791 -212186.8994 18124.4254 0.0000 0.0000 34393.2689 -155441.1386 298.2763 -189834.4074 -155345.8721 299.6664 -114.0754 -85.3052 562554.6669 -2.9830 -3.0629 PRESSURE: 6110000 -94.5024 19.778 64.3552 19.7779 -82.4712 252.265 64.3549 252.266 118.851 GPRESSURE: 6110000 -59.2428 47.2779 46.4857 41.2166 -57.8456 250.805 48.926 195.063 159.547 PRESSAVG: 6110000 20.0645 -0.107147 -9.74326 -0.107126 6.20228 -0.0906147 -9.74328 -0.0906665 -28.9333 GPRESSAVG: 6110000 19.8925 0.0611938 -9.57656 -0.174348 6.08904 -0.00732114 -9.7923 -0.590093 -28.7122 TIMING: 6110000 CPU: 15992.9, 0.0025661/step Wall: 15992.9, 0.0025661/step, 2.77282 hours remaining, 208.308594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6110000 595.4097 1814.6163 1697.9580 96.5528 -212277.3532 18150.3750 0.0000 0.0000 34554.2548 -155368.1866 299.6724 -189922.4414 -155276.1372 299.6056 -19.3743 14.1528 561533.3130 -0.8888 -0.9102 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6110000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6110000 WRITING COORDINATES TO RESTART FILE AT STEP 6110000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6110000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6111000 -28.5491 68.6683 -12.2421 68.668 287.953 -2.8793 -12.2412 -2.88039 0.0791583 GPRESSURE: 6111000 42.9999 75.0094 13.9337 54.6684 285.687 -35.6206 -67.9801 -1.28453 27.0236 PRESSAVG: 6111000 38.2341 -10.593 3.90518 -10.5931 -30.5021 8.89917 3.90518 8.89919 17.4433 GPRESSAVG: 6111000 38.2216 -10.5362 3.23829 -10.1319 -30.4622 8.78915 4.35881 9.14233 17.4465 TIMING: 6111000 CPU: 15995.5, 0.00257962/step Wall: 15995.5, 0.00257962/step, 2.7867 hours remaining, 208.308594 MB of memory in use. ENERGY: 6111000 618.3088 1808.5248 1721.4877 91.6085 -212445.1830 18393.4266 0.0000 0.0000 34459.8352 -155351.9913 298.8536 -189811.8265 -155261.7275 299.6395 86.4944 118.5703 561591.4763 8.3918 8.4020 PRESSURE: 6112000 -32.8413 -24.2555 57.4198 -24.2558 -157.379 99.0902 57.4197 99.0908 -35.1347 GPRESSURE: 6112000 -3.73906 12.1266 82.1067 -15.4556 -123.421 86.4372 89.1618 170.268 -4.76756 PRESSAVG: 6112000 0.87742 11.1461 -7.76745 11.1461 20.8256 13.2697 -7.76748 13.2697 -10.4828 GPRESSAVG: 6112000 1.0453 11.1968 -7.80255 11.0843 20.978 13.7645 -7.56487 12.9941 -10.6046 TIMING: 6112000 CPU: 15998.1, 0.00256793/step Wall: 15998.1, 0.00256793/step, 2.77336 hours remaining, 208.308594 MB of memory in use. ENERGY: 6112000 616.2767 1856.4721 1735.4753 105.6057 -211930.2683 18129.9796 0.0000 0.0000 34443.6567 -155042.8021 298.7133 -189486.4589 -154953.1185 299.4207 -75.1182 -43.9760 562473.4413 3.7401 3.8062 LDB: ============= START OF LOAD BALANCING ============== 16002 LDB: ============== END OF LOAD BALANCING =============== 16002 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16002 LDB: ============= START OF LOAD BALANCING ============== 16002.3 LDB: Largest compute 5826 load 0.021160 is 17.7% of average load 0.119612 LDB: Average compute 0.001344 is 1.1% of average load 0.119612 LDB: TIME 16002.3 LOAD: AVG 0.119612 MAX 0.164043 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.305 MB LDB: TIME 16002.3 LOAD: AVG 0.119612 MAX 0.164043 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.371 MB LDB: TIME 16002.3 LOAD: AVG 0.119612 MAX 0.164043 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.371 MB LDB: ============== END OF LOAD BALANCING =============== 16002.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16002.3 PRESSURE: 6113000 -111.31 116.476 -19.8837 116.477 -132.043 -111.054 -19.884 -111.054 -181.624 GPRESSURE: 6113000 -83.6481 91.9217 23.0892 58.1088 -110.664 -75.6205 -67.8209 -105.139 -132.047 PRESSAVG: 6113000 -17.3442 27.3267 1.50328 27.3268 70.7382 -35.9642 1.50326 -35.9642 -56.5712 GPRESSAVG: 6113000 -17.5604 27.3568 1.96106 26.9401 70.7752 -35.9171 0.92431 -35.6604 -56.1636 TIMING: 6113000 CPU: 16000.7, 0.00258295/step Wall: 16000.7, 0.00258295/step, 2.78887 hours remaining, 209.773438 MB of memory in use. ENERGY: 6113000 638.1576 1838.1164 1734.2366 89.4664 -211831.5042 18079.8382 0.0000 0.0000 34611.6584 -154840.0306 300.1703 -189451.6890 -154747.9179 300.4979 -141.6587 -108.7861 563976.7043 -1.0591 -0.9829 PRESSURE: 6114000 46.381 -28.0004 2.87387 -27.9999 103.061 38.3982 2.87474 38.398 18.9018 GPRESSURE: 6114000 38.4333 -48.6526 -81.2111 -55.323 169.272 84.355 -3.31346 -23.7124 52.5528 PRESSAVG: 6114000 -7.45802 6.41228 -28.6033 6.41227 25.2709 -1.44295 -28.6033 -1.44294 -26.372 GPRESSAVG: 6114000 -7.60722 6.06445 -28.7934 6.21847 25.6029 -1.7853 -28.7254 -1.38442 -26.7647 TIMING: 6114000 CPU: 16003.2, 0.00256495/step Wall: 16003.2, 0.00256495/step, 2.76873 hours remaining, 209.976562 MB of memory in use. ENERGY: 6114000 607.2149 1747.5509 1744.6786 104.1108 -211724.8292 18070.4336 0.0000 0.0000 34681.9877 -154768.8527 300.7802 -189450.8404 -154673.7868 300.8585 56.1147 86.7528 561683.3007 -2.8530 -2.9230 PRESSURE: 6115000 -66.3747 -39.257 -97.5606 -39.2564 -166.018 228.568 -97.5609 228.568 -91.0756 GPRESSURE: 6115000 17.1228 18.3455 -181.633 -59.17 -133.016 246.653 -82.8014 246.686 -109.162 PRESSAVG: 6115000 -9.08679 -20.1607 17.4335 -20.1606 16.09 20.4154 17.4335 20.4154 -5.21305 GPRESSAVG: 6115000 -8.97872 -20.4271 17.7422 -19.6248 15.6954 19.9909 17.4897 20.3344 -5.18808 TIMING: 6115000 CPU: 16005.8, 0.00257661/step Wall: 16005.8, 0.00257661/step, 2.7806 hours remaining, 209.976562 MB of memory in use. ENERGY: 6115000 635.2708 1777.7787 1734.5397 102.2780 -211983.3176 18067.5782 0.0000 0.0000 34932.5118 -154733.3604 302.9529 -189665.8722 -154636.2527 301.0091 -107.8228 -75.0183 562286.7150 0.5967 0.5095 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6115000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6115000 WRITING COORDINATES TO RESTART FILE AT STEP 6115000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6115000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6116000 74.7721 -45.9122 99.7906 -45.9119 -42.0651 77.2465 99.7908 77.246 210.052 GPRESSURE: 6116000 93.6022 6.00387 149.648 -78.0202 10.0054 40.7034 123.638 55.4768 236.794 PRESSAVG: 6116000 12.7607 39.4036 -48.7622 39.4036 -10.9486 -17.4147 -48.7622 -17.4147 12.0239 GPRESSAVG: 6116000 12.8391 39.507 -48.8808 39.1692 -11.1598 -17.2343 -48.7049 -17.4832 11.9507 TIMING: 6116000 CPU: 16008.5, 0.00265472/step Wall: 16008.5, 0.00265472/step, 2.86414 hours remaining, 210.121094 MB of memory in use. ENERGY: 6116000 609.2953 1769.1765 1749.4010 95.6905 -212151.6560 18339.4010 0.0000 0.0000 34342.1544 -155246.5372 297.8330 -189588.6916 -155151.1242 300.2011 80.9196 113.4673 563187.2394 4.6120 4.5433 LDB: ============= START OF LOAD BALANCING ============== 16012.4 LDB: ============== END OF LOAD BALANCING =============== 16012.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16012.4 LDB: ============= START OF LOAD BALANCING ============== 16012.6 LDB: Largest compute 5826 load 0.021140 is 17.7% of average load 0.119604 LDB: Average compute 0.001350 is 1.1% of average load 0.119604 LDB: TIME 16012.6 LOAD: AVG 0.119604 MAX 0.160841 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.863 MB LDB: TIME 16012.6 LOAD: AVG 0.119604 MAX 0.160841 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.066 MB LDB: TIME 16012.6 LOAD: AVG 0.119604 MAX 0.160841 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.066 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16012.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16012.7 PRESSURE: 6117000 -175.627 -151.858 24.4673 -151.859 -271.162 85.2687 24.4675 85.2692 -145.567 GPRESSURE: 6117000 -117.997 -160.518 22.7131 -117.511 -231.63 93.0167 75.3073 62.0715 -135.224 PRESSAVG: 6117000 1.03622 27.1626 -2.97795 27.1626 -29.2745 -15.4244 -2.97795 -15.4245 26.4346 GPRESSAVG: 6117000 0.976927 27.7408 -2.8137 27.05 -28.969 -15.4583 -3.00234 -15.2263 26.1717 TIMING: 6117000 CPU: 16011, 0.00257288/step Wall: 16011, 0.00257288/step, 2.77514 hours remaining, 208.292969 MB of memory in use. ENERGY: 6117000 653.5223 1766.5933 1725.2608 100.8981 -212118.6285 17869.2689 0.0000 0.0000 34564.1832 -155438.9017 299.7585 -190003.0850 -155338.9809 299.3382 -197.4518 -161.6170 560625.9882 -0.6012 -0.6068 PRESSURE: 6118000 -185.283 -117.389 13.37 -117.39 154.084 63.1051 13.3697 63.1061 -45.5031 GPRESSURE: 6118000 -165.636 -174.483 -86.7331 -52.012 212.066 50.4811 -26.9318 21.3285 -27.2378 PRESSAVG: 6118000 4.23749 -31.7408 -13.473 -31.7408 18.524 3.85183 -13.473 3.85187 -6.24061 GPRESSAVG: 6118000 4.14394 -31.8021 -13.8784 -31.325 18.4501 3.7973 -13.5406 3.55638 -6.0298 TIMING: 6118000 CPU: 16013.6, 0.00256103/step Wall: 16013.6, 0.00256103/step, 2.76164 hours remaining, 208.363281 MB of memory in use. ENERGY: 6118000 612.4112 1739.5514 1745.0378 98.3804 -212375.7862 18128.6012 0.0000 0.0000 34299.8112 -155751.9930 297.4658 -190051.8042 -155662.6152 299.3042 -25.5672 6.3971 560739.3131 5.5070 5.5214 PRESSURE: 6119000 -104.073 -8.05817 -136.628 -8.05866 -28.7636 66.9717 -136.628 66.9718 -29.3109 GPRESSURE: 6119000 -89.0189 16.6537 -126.901 -43.636 22.015 79.4514 -152.813 -63.8658 -5.30584 PRESSAVG: 6119000 -24.248 -18.3928 0.63199 -18.3928 15.239 -7.64507 0.632023 -7.64507 13.2813 GPRESSAVG: 6119000 -23.901 -18.6564 0.938041 -18.463 15.1287 -7.53544 0.867666 -8.01129 12.8454 TIMING: 6119000 CPU: 16016.2, 0.00256139/step Wall: 16016.2, 0.00256139/step, 2.76132 hours remaining, 208.363281 MB of memory in use. ENERGY: 6119000 590.3038 1740.9816 1728.0223 91.7176 -212655.3554 18245.1225 0.0000 0.0000 34668.7447 -155590.4630 300.6653 -190259.2076 -155500.5581 298.4101 -54.0491 -24.1032 561012.0193 1.4241 1.3577 PRESSURE: 6120000 -82.2559 142.897 34.9665 142.898 -273.08 -89.1007 34.9674 -89.1016 -286.192 GPRESSURE: 6120000 -0.0290829 152.839 40.8937 231.139 -260.344 -9.82597 48.4156 -40.0173 -288.74 PRESSAVG: 6120000 -3.72759 -2.9367 -0.182563 -2.9367 -24.9885 -17.2069 -0.182547 -17.2069 15.7799 GPRESSAVG: 6120000 -4.06798 -2.80753 -0.325495 -3.06372 -24.8616 -17.4215 0.0562515 -17.0551 15.8168 TIMING: 6120000 CPU: 16018.7, 0.00256956/step Wall: 16018.7, 0.00256956/step, 2.76941 hours remaining, 208.363281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6120000 614.0558 1830.7308 1720.9415 109.0549 -212233.3279 18058.1905 0.0000 0.0000 34379.6497 -155520.7046 298.1582 -189900.3543 -155428.5515 298.5915 -213.8426 -183.0377 562472.5350 -4.3121 -4.3710 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6120000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6120000 WRITING COORDINATES TO RESTART FILE AT STEP 6120000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6120000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 16022.7 LDB: ============== END OF LOAD BALANCING =============== 16022.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16022.7 LDB: ============= START OF LOAD BALANCING ============== 16022.9 LDB: Largest compute 5826 load 0.020838 is 17.4% of average load 0.119587 LDB: Average compute 0.001339 is 1.1% of average load 0.119587 LDB: TIME 16023 LOAD: AVG 0.119587 MAX 0.160458 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.551 MB LDB: TIME 16023 LOAD: AVG 0.119587 MAX 0.160458 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.551 MB LDB: TIME 16023 LOAD: AVG 0.119587 MAX 0.160458 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.551 MB LDB: ============== END OF LOAD BALANCING =============== 16023 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16023 PRESSURE: 6121000 -240.499 91.5124 188.061 91.512 63.7707 2.23101 188.061 2.23059 -251.556 GPRESSURE: 6121000 -173.906 39.5782 176.817 130.204 48.93 -14.514 190.414 26.7858 -204.709 PRESSAVG: 6121000 -6.3589 17.7936 15.1453 17.7937 -20.229 5.63697 15.1453 5.63695 17.4419 GPRESSAVG: 6121000 -6.45961 17.3723 15.2168 17.9519 -20.2088 5.85783 14.871 5.49246 17.4001 TIMING: 6121000 CPU: 16021.3, 0.00261248/step Wall: 16021.3, 0.00261248/step, 2.81494 hours remaining, 207.156250 MB of memory in use. ENERGY: 6121000 614.2514 1699.4899 1776.8866 112.4153 -212546.6674 18303.0311 0.0000 0.0000 34335.1336 -155705.4595 297.7721 -190040.5931 -155612.8749 298.5603 -142.7612 -109.8951 562773.7393 -3.0487 -3.0894 PRESSURE: 6122000 223.058 46.9782 -12.1133 46.9786 -112.033 -44.7712 -12.1122 -44.7711 270.106 GPRESSURE: 6122000 313.592 28.4785 -94.7509 75.2126 -130.974 -46.0371 -37.2603 20.537 284.179 PRESSAVG: 6122000 -8.64934 -2.73925 20.5278 -2.73927 25.1301 -31.3115 20.5278 -31.3115 -16.0682 GPRESSAVG: 6122000 -8.50578 -2.51947 20.6065 -3.47588 25.1518 -31.1941 20.6956 -31.0386 -15.9769 TIMING: 6122000 CPU: 16023.9, 0.00256184/step Wall: 16023.9, 0.00256184/step, 2.75967 hours remaining, 207.359375 MB of memory in use. ENERGY: 6122000 594.3574 1797.9515 1736.0019 88.9863 -213073.2009 18675.3857 0.0000 0.0000 34555.2356 -155625.2826 299.6809 -190180.5181 -155535.4380 298.3293 127.0434 155.5989 561117.4684 0.1375 0.2230 PRESSURE: 6123000 -216.908 95.3224 151.158 95.3229 -63.851 99.7239 151.159 99.7237 27.2273 GPRESSURE: 6123000 -178.502 154.181 125.446 155.591 -55.9389 65.695 177.541 31.2117 82.1611 PRESSAVG: 6123000 11.5801 7.0272 -0.81416 7.02721 -1.40978 -28.7099 -0.814174 -28.7099 20.8368 GPRESSAVG: 6123000 11.5849 7.29825 -0.878711 7.33142 -1.36351 -28.3851 -0.850468 -28.8428 20.7562 TIMING: 6123000 CPU: 16026.5, 0.00256834/step Wall: 16026.5, 0.00256834/step, 2.76595 hours remaining, 207.359375 MB of memory in use. ENERGY: 6123000 602.2224 1800.2496 1725.2421 100.8212 -212879.2138 18387.9331 0.0000 0.0000 34340.9101 -155921.8354 297.8222 -190262.7454 -155819.7554 298.4219 -84.5105 -50.7601 561312.7035 10.3357 10.3259 PRESSURE: 6124000 -206.911 68.1485 -20.4574 68.1485 66.6286 -44.3846 -20.4574 -44.3837 -83.8001 GPRESSURE: 6124000 -191.021 37.3648 -88.13 153.731 49.0444 -98.2458 7.4827 60.2706 15.8491 PRESSAVG: 6124000 -15.0727 -2.25536 14.6339 -2.25539 28.7385 1.01725 14.6339 1.01721 -21.8781 GPRESSAVG: 6124000 -14.9737 -2.13741 14.8815 -2.30298 28.3693 0.590947 14.376 1.30645 -21.5902 TIMING: 6124000 CPU: 16029, 0.00255966/step Wall: 16029, 0.00255966/step, 2.7559 hours remaining, 207.359375 MB of memory in use. ENERGY: 6124000 661.5441 1806.9370 1720.2104 117.6825 -212353.0988 18240.5315 0.0000 0.0000 34700.5117 -155105.6816 300.9408 -189806.1933 -155014.8545 299.2587 -74.6941 -42.0425 560730.4040 -2.7374 -2.7315 LDB: ============= START OF LOAD BALANCING ============== 16033 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 16033 LDB: =============== DONE WITH MIGRATION ================ 16033 LDB: ============= START OF LOAD BALANCING ============== 16033.2 LDB: Largest compute 5826 load 0.023658 is 19.8% of average load 0.119631 LDB: Average compute 0.001352 is 1.1% of average load 0.119631 LDB: TIME 16033.2 LOAD: AVG 0.119631 MAX 0.161322 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.41 MB LDB: TIME 16033.2 LOAD: AVG 0.119631 MAX 0.161322 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.473 MB LDB: TIME 16033.2 LOAD: AVG 0.119631 MAX 0.161322 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.473 MB LDB: ============== END OF LOAD BALANCING =============== 16033.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16033.2 PRESSURE: 6125000 17.101 41.5839 11.6311 41.5834 -107.323 -219.367 11.6321 -219.367 119.281 GPRESSURE: 6125000 55.5875 -41.9101 -24.6916 69.1889 -97.0227 -188.463 -11.1359 -182.685 156.798 PRESSAVG: 6125000 -24.5198 11.6714 -2.54673 11.6714 -9.8954 -4.41118 -2.54675 -4.41115 36.6938 GPRESSAVG: 6125000 -24.6311 12.1713 -2.96382 11.4238 -9.71769 -4.55188 -2.22859 -4.49476 36.5334 TIMING: 6125000 CPU: 16031.6, 0.0025784/step Wall: 16031.6, 0.0025784/step, 2.77536 hours remaining, 209.718750 MB of memory in use. ENERGY: 6125000 612.7820 1734.6672 1733.1906 106.1079 -212226.3288 18244.9589 0.0000 0.0000 34431.8517 -155362.7707 298.6109 -189794.6224 -155272.3798 299.3188 9.6863 38.4544 562685.6610 0.7595 0.7282 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6125000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6125000 WRITING COORDINATES TO RESTART FILE AT STEP 6125000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6125000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6126000 1.8572 15.2737 -181.046 15.2732 127.495 123.058 -181.046 123.057 125.638 GPRESSURE: 6126000 73.0499 25.9362 -207.4 34.0657 147.915 188.432 -148.499 18.3191 141.266 PRESSAVG: 6126000 15.5191 20.2234 -5.79116 20.2234 31.836 -30.5838 -5.79115 -30.5838 -40.6953 GPRESSAVG: 6126000 15.5325 19.8672 -5.69945 20.2329 31.4398 -30.6183 -5.74985 -30.6527 -40.6117 TIMING: 6126000 CPU: 16034.2, 0.0025841/step Wall: 16034.2, 0.0025841/step, 2.78077 hours remaining, 209.921875 MB of memory in use. ENERGY: 6126000 589.0820 1822.8786 1722.1260 99.7944 -211980.3529 18152.3733 0.0000 0.0000 34478.7375 -155115.3611 299.0175 -189594.0986 -155015.1123 299.3655 84.9966 120.7438 559837.3065 2.2199 2.1202 PRESSURE: 6127000 -76.403 -149.03 -45.8582 -149.029 -514.834 -4.11734 -45.8576 -4.11922 -270.216 GPRESSURE: 6127000 -68.1618 -60.3731 0.327278 -109.548 -448.146 -45.669 -29.3105 63.0235 -234.798 PRESSAVG: 6127000 26.2776 8.6733 -24.357 8.67329 11.1062 -0.942214 -24.357 -0.942224 -31.3603 GPRESSAVG: 6127000 26.3957 8.41371 -23.7757 9.00847 11.3264 -0.865173 -24.802 -0.951839 -31.6173 TIMING: 6127000 CPU: 16036.8, 0.00256164/step Wall: 16036.8, 0.00256164/step, 2.7559 hours remaining, 209.921875 MB of memory in use. ENERGY: 6127000 612.7294 1747.8060 1718.4528 109.2917 -211941.2778 17939.0320 0.0000 0.0000 34631.3095 -155182.6564 300.3407 -189813.9659 -155090.8846 299.5499 -287.1512 -250.3685 563342.9359 2.0078 2.0349 PRESSURE: 6128000 -214.222 -123.418 18.807 -123.419 -38.6108 -138.29 18.8073 -138.292 -322.135 GPRESSURE: 6128000 -139.705 -150.018 -6.12053 -40.2023 -14.4462 -120.652 71.6519 -142.898 -311.278 PRESSAVG: 6128000 2.01114 -7.03383 -31.63 -7.03384 21.7829 3.5192 -31.63 3.51921 -14.9928 GPRESSAVG: 6128000 1.90992 -6.67189 -32.2047 -7.31604 21.5999 3.2994 -31.8062 3.40289 -14.654 TIMING: 6128000 CPU: 16039.3, 0.00255987/step Wall: 16039.3, 0.00255987/step, 2.75328 hours remaining, 209.921875 MB of memory in use. ENERGY: 6128000 633.7927 1772.3264 1730.4404 92.0269 -212048.1058 18012.1948 0.0000 0.0000 34733.9527 -155073.3718 301.2309 -189807.3246 -154978.8848 299.9958 -191.6559 -155.1432 560792.7190 2.9338 2.9519 LDB: ============= START OF LOAD BALANCING ============== 16043.2 LDB: ============== END OF LOAD BALANCING =============== 16043.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16043.2 LDB: ============= START OF LOAD BALANCING ============== 16043.5 LDB: Largest compute 5826 load 0.020488 is 17.1% of average load 0.119629 LDB: Average compute 0.001346 is 1.1% of average load 0.119629 LDB: TIME 16043.5 LOAD: AVG 0.119629 MAX 0.161204 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.559 MB LDB: TIME 16043.5 LOAD: AVG 0.119629 MAX 0.161204 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.559 MB LDB: TIME 16043.5 LOAD: AVG 0.119629 MAX 0.161204 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.559 MB LDB: ============== END OF LOAD BALANCING =============== 16043.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16043.5 PRESSURE: 6129000 -262.97 31.8341 88.5486 31.8342 -254.183 -83.0503 88.5484 -83.0506 -156.436 GPRESSURE: 6129000 -264.376 96.8506 51.5447 30.9087 -220.163 43.8407 109.798 -91.9943 -82.4122 PRESSAVG: 6129000 -12.5322 -5.3717 -0.686792 -5.37167 21.696 -0.334188 -0.686772 -0.334204 3.83155 GPRESSAVG: 6129000 -12.6464 -5.17258 -0.679458 -5.85682 21.7595 -0.0530917 -0.743686 -0.197612 3.72131 TIMING: 6129000 CPU: 16041.9, 0.00258335/step Wall: 16041.9, 0.00258335/step, 2.77782 hours remaining, 209.871094 MB of memory in use. ENERGY: 6129000 662.7949 1855.8242 1710.9764 115.6235 -212413.0442 18277.2079 0.0000 0.0000 34415.0406 -155375.5766 298.4651 -189790.6172 -155277.4778 299.8602 -224.5294 -188.9835 563840.8150 4.3318 4.2781 PRESSURE: 6130000 -84.3144 -51.8768 94.373 -51.8779 -230.627 220.392 94.3722 220.391 -204.275 GPRESSURE: 6130000 -10.8343 -69.5883 112.113 3.537 -213.029 162.422 79.9554 229.846 -201.919 PRESSAVG: 6130000 16.5263 -14.9325 -2.66663 -14.9325 8.26438 23.7736 -2.66661 23.7736 -14.7708 GPRESSAVG: 6130000 16.8488 -14.9748 -3.00975 -14.5995 7.96142 23.9357 -2.04368 23.9315 -14.8721 TIMING: 6130000 CPU: 16044.5, 0.00257113/step Wall: 16044.5, 0.00257113/step, 2.76397 hours remaining, 210.074219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6130000 612.6760 1774.2979 1715.9258 108.7382 -212293.7711 18001.2920 0.0000 0.0000 34621.8326 -155459.0087 300.2585 -190080.8412 -155368.3965 298.6694 -173.0722 -141.9275 562047.1984 3.3400 3.3127 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6130000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6130000 WRITING COORDINATES TO RESTART FILE AT STEP 6130000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6130000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6131000 33.7965 18.7597 10.8451 18.7601 92.0393 306.888 10.846 306.888 -174.55 GPRESSURE: 6131000 42.7361 -19.1366 -25.9013 13.8159 114.081 248.159 33.169 321.386 -96.9235 PRESSAVG: 6131000 -44.9482 9.9094 -9.08951 9.90942 7.09934 7.54224 -9.08956 7.54224 44.8566 GPRESSAVG: 6131000 -44.9668 9.73538 -9.09717 9.73243 7.36917 7.27531 -8.99861 7.35068 44.8932 TIMING: 6131000 CPU: 16047.1, 0.00267685/step Wall: 16047.1, 0.00267685/step, 2.87687 hours remaining, 210.074219 MB of memory in use. ENERGY: 6131000 607.8909 1823.5040 1705.2722 94.5556 -212755.5847 18420.3527 0.0000 0.0000 34623.6761 -155480.3331 300.2745 -190104.0092 -155384.5857 299.2893 -16.2381 19.9647 562361.5240 2.3359 2.4319 PRESSURE: 6132000 -19.3864 -54.7406 -108.176 -54.7397 -141.815 32.7955 -108.175 32.7957 -101.945 GPRESSURE: 6132000 -22.4389 -58.551 -91.0857 26.8875 -58.5667 -6.32825 -139.605 88.9792 -89.4052 PRESSAVG: 6132000 4.8387 2.00797 25.2666 2.00798 5.61807 -13.9257 25.2666 -13.9257 8.70753 GPRESSAVG: 6132000 5.02667 2.33506 25.2484 1.82604 5.34078 -13.7758 24.8562 -13.6093 8.90573 TIMING: 6132000 CPU: 16049.7, 0.00256256/step Wall: 16049.7, 0.00256256/step, 2.75333 hours remaining, 210.074219 MB of memory in use. ENERGY: 6132000 588.6831 1837.7570 1726.9134 99.5963 -212666.5998 18264.7439 0.0000 0.0000 34527.8773 -155621.0288 299.4437 -190148.9061 -155521.3972 298.5849 -87.7155 -56.8036 561884.2769 6.3881 6.4244 LDB: ============= START OF LOAD BALANCING ============== 16053.6 LDB: ============== END OF LOAD BALANCING =============== 16053.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16053.6 LDB: ============= START OF LOAD BALANCING ============== 16053.9 LDB: Largest compute 5826 load 0.020476 is 17.1% of average load 0.119615 LDB: Average compute 0.001344 is 1.1% of average load 0.119615 LDB: TIME 16053.9 LOAD: AVG 0.119615 MAX 0.161789 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.523 MB LDB: TIME 16053.9 LOAD: AVG 0.119615 MAX 0.161789 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.727 MB LDB: TIME 16053.9 LOAD: AVG 0.119615 MAX 0.161789 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.727 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16053.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16053.9 PRESSURE: 6133000 275.369 -102.559 -51.8968 -102.56 -129.881 168.323 -51.8966 168.323 -67.5783 GPRESSURE: 6133000 265.318 -136.083 -23.7028 -54.3041 -68.6415 163.315 -76.3943 166.509 -28.1368 PRESSAVG: 6133000 19.0972 6.83007 26.9973 6.83002 -1.62033 12.4911 26.9973 12.4911 -9.78185 GPRESSAVG: 6133000 19.2434 6.26263 27.0811 7.1856 -1.99149 12.5353 27.1641 12.776 -9.65468 TIMING: 6133000 CPU: 16052.3, 0.00258325/step Wall: 16052.3, 0.00258325/step, 2.77484 hours remaining, 207.593750 MB of memory in use. ENERGY: 6133000 597.5152 1845.6297 1732.8123 120.3409 -212434.0652 18102.4445 0.0000 0.0000 34371.2692 -155664.0534 298.0855 -190035.3226 -155568.9893 297.9523 25.9699 56.1798 560372.3043 2.5650 2.5324 PRESSURE: 6134000 -118.637 -137.796 -115.021 -137.797 225.9 81.6516 -115.019 81.6481 20.4347 GPRESSURE: 6134000 -57.7121 -103.328 -167.593 -111.97 244.148 87.9273 -90.6641 32.4769 37.9436 PRESSAVG: 6134000 11.281 -27.3947 -5.90496 -27.3946 -9.49671 -3.29336 -5.90499 -3.29338 6.8077 GPRESSAVG: 6134000 11.0204 -26.3828 -5.88539 -27.9465 -9.35855 -2.89453 -6.19934 -4.03997 6.85521 TIMING: 6134000 CPU: 16054.9, 0.00256524/step Wall: 16054.9, 0.00256524/step, 2.75479 hours remaining, 207.796875 MB of memory in use. ENERGY: 6134000 584.4966 1817.6422 1722.4134 96.9402 -213018.3910 18561.0636 0.0000 0.0000 34534.5938 -155701.2411 299.5019 -190235.8349 -155611.3003 298.9299 42.5657 74.7932 561063.0150 2.8640 2.8390 PRESSURE: 6135000 -96.5606 -27.3175 -15.7007 -27.317 -216.415 -79.5191 -15.701 -79.5186 -273.969 GPRESSURE: 6135000 -76.2882 -88.4256 -22.7115 19.7412 -186.467 -30.2099 13.5351 -82.8871 -235.739 PRESSAVG: 6135000 -21.5323 -29.7683 23.332 -29.7683 -22.1338 8.58934 23.332 8.58928 24.802 GPRESSAVG: 6135000 -21.6734 -30.4981 23.2741 -29.9674 -21.5774 8.02951 23.4338 9.46559 24.5369 TIMING: 6135000 CPU: 16057.4, 0.00256585/step Wall: 16057.4, 0.00256585/step, 2.75472 hours remaining, 207.796875 MB of memory in use. ENERGY: 6135000 614.4028 1830.9080 1731.5690 101.2930 -212645.3052 18223.8659 0.0000 0.0000 34345.8560 -155797.4106 297.8651 -190143.2666 -155700.4779 298.0466 -195.6482 -166.1649 561641.9732 -6.2880 -6.2380 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6135000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6135000 WRITING COORDINATES TO RESTART FILE AT STEP 6135000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6135000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6136000 -225.621 -163.342 -18.9379 -163.341 -131.511 54.4565 -18.9371 54.456 -244.991 GPRESSURE: 6136000 -218.738 -179.676 23.8364 -117.124 -123.306 121.17 -67.304 38.9891 -154.91 PRESSAVG: 6136000 -14.3177 26.6097 -18.4663 26.6097 30.4522 11.5527 -18.4663 11.5527 -15.4578 GPRESSAVG: 6136000 -13.9746 26.5096 -19.0307 27.1263 30.2899 11.333 -18.3662 11.6706 -15.6882 TIMING: 6136000 CPU: 16060, 0.00261262/step Wall: 16060, 0.00261262/step, 2.80421 hours remaining, 207.921875 MB of memory in use. ENERGY: 6136000 587.8132 1792.1454 1698.5324 99.1744 -212459.6415 18041.4385 0.0000 0.0000 34120.4319 -156120.1057 295.9101 -190240.5376 -156022.5129 298.1705 -200.7078 -165.6509 561313.8187 0.2256 0.2090 LDB: ============= START OF LOAD BALANCING ============== 16064 LDB: ============== END OF LOAD BALANCING =============== 16064 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16064 LDB: ============= START OF LOAD BALANCING ============== 16064.2 LDB: Largest compute 5826 load 0.019081 is 15.9% of average load 0.119648 LDB: Average compute 0.001345 is 1.1% of average load 0.119648 LDB: TIME 16064.2 LOAD: AVG 0.119648 MAX 0.159723 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.02 MB LDB: TIME 16064.2 LOAD: AVG 0.119648 MAX 0.159723 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.02 MB LDB: TIME 16064.2 LOAD: AVG 0.119648 MAX 0.159723 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.02 MB LDB: ============== END OF LOAD BALANCING =============== 16064.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16064.2 PRESSURE: 6137000 -77.894 -21.6662 207.349 -21.6672 -95.7225 -7.33087 207.349 -7.32913 -193.635 GPRESSURE: 6137000 -24.5661 -126.691 154.904 24.1975 -92.558 13.5935 203.458 -15.9639 -149.668 PRESSAVG: 6137000 6.49892 -13.2261 19.2229 -13.2261 17.8679 -20.0376 19.223 -20.0376 -42.136 GPRESSAVG: 6137000 6.47607 -12.9094 19.7486 -13.6994 17.7255 -19.9091 18.9903 -20.7232 -41.8987 TIMING: 6137000 CPU: 16062.6, 0.00256922/step Wall: 16062.6, 0.00256922/step, 2.75691 hours remaining, 206.878906 MB of memory in use. ENERGY: 6137000 639.3009 1789.0907 1719.1234 103.8789 -212886.8353 18384.9061 0.0000 0.0000 34438.8347 -155811.7006 298.6714 -190250.5353 -155716.1551 297.9757 -122.4170 -88.9308 561637.0526 -5.9230 -5.8990 PRESSURE: 6138000 -105.692 -23.0323 80.866 -23.0319 6.58745 14.5367 80.8669 14.5373 -43.99 GPRESSURE: 6138000 -47.3583 11.0765 96.0032 -49.8435 -2.63365 -22.0626 -1.31905 -7.11346 -4.22593 PRESSAVG: 6138000 -7.70027 8.68725 9.99603 8.68728 -29.9837 -8.64498 9.99603 -8.64502 30.2155 GPRESSAVG: 6138000 -7.80175 8.46977 10.3394 8.90196 -29.8042 -8.1349 9.79593 -8.74872 30.215 TIMING: 6138000 CPU: 16065.2, 0.00256105/step Wall: 16065.2, 0.00256105/step, 2.74744 hours remaining, 207.082031 MB of memory in use. ENERGY: 6138000 609.2556 1834.7142 1735.6230 102.8110 -212640.7776 18140.0403 0.0000 0.0000 34561.4650 -155656.8685 299.7349 -190218.3335 -155561.6629 298.8405 -47.6981 -18.0726 561275.5937 -2.4895 -2.4636 PRESSURE: 6139000 76.1948 -138.043 -120.387 -138.042 215.141 -4.62724 -120.387 -4.6275 160.083 GPRESSURE: 6139000 184.15 -128.336 -138.295 -87.9564 210.546 12.4651 -100.542 0.316297 167.693 PRESSAVG: 6139000 -20.922 9.06817 -16.2738 9.06818 15.4575 -9.14563 -16.2737 -9.14561 18.5439 GPRESSAVG: 6139000 -20.7229 9.19134 -16.8297 8.79607 15.1435 -9.46818 -15.8587 -8.59915 18.6331 TIMING: 6139000 CPU: 16067.7, 0.00256363/step Wall: 16067.7, 0.00256363/step, 2.74949 hours remaining, 207.082031 MB of memory in use. ENERGY: 6139000 587.3835 1851.2717 1703.8671 94.4758 -212459.4883 18428.4842 0.0000 0.0000 34363.4881 -155430.5179 298.0180 -189794.0061 -155345.4963 298.5097 150.4732 187.4630 561255.9110 4.3598 4.3512 PRESSURE: 6140000 -41.009 227.687 -87.7944 227.686 240.84 69.7864 -87.7939 69.7856 -95.7267 GPRESSURE: 6140000 -33.464 209.958 -110.337 230.553 268.592 51.2094 -115.203 89.7043 -33.2142 PRESSAVG: 6140000 29.0808 -11.6547 -25.219 -11.6547 -6.68991 42.6747 -25.219 42.6747 -0.356821 GPRESSAVG: 6140000 29.1109 -11.8179 -24.6906 -11.5013 -6.68474 42.8 -25.6191 42.2052 -0.577043 TIMING: 6140000 CPU: 16070.3, 0.00257091/step Wall: 16070.3, 0.00257091/step, 2.75658 hours remaining, 207.082031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6140000 611.9608 1827.4601 1680.4862 98.2141 -212427.9394 18304.5528 0.0000 0.0000 34286.4721 -155618.7932 297.3501 -189905.2653 -155531.4454 298.8122 34.7015 67.3047 560950.6229 7.3447 7.2830 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6140000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6140000 WRITING COORDINATES TO RESTART FILE AT STEP 6140000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6140000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 16074.2 LDB: ============== END OF LOAD BALANCING =============== 16074.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16074.2 LDB: ============= START OF LOAD BALANCING ============== 16074.5 LDB: Largest compute 5794 load 0.018847 is 15.8% of average load 0.119631 LDB: Average compute 0.001343 is 1.1% of average load 0.119631 LDB: TIME 16074.5 LOAD: AVG 0.119631 MAX 0.162057 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.129 MB LDB: TIME 16074.5 LOAD: AVG 0.119631 MAX 0.162057 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.332 MB LDB: TIME 16074.5 LOAD: AVG 0.119631 MAX 0.162057 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.332 MB LDB: ============== END OF LOAD BALANCING =============== 16074.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16074.5 PRESSURE: 6141000 -113.558 219.948 2.91716 219.948 -68.1405 -35.9554 2.91734 -35.9534 39.5781 GPRESSURE: 6141000 -86.0283 273.944 -31.4789 239.434 -105.863 -9.98295 -24.0815 -3.95674 133.847 PRESSAVG: 6141000 -2.10229 -0.719497 0.666509 -0.719513 14.7797 0.315088 0.666523 0.315099 -22.2271 GPRESSAVG: 6141000 -2.04948 -0.597109 0.739978 -0.530632 14.8139 -0.0314979 0.548042 0.177753 -22.1132 TIMING: 6141000 CPU: 16072.9, 0.00259923/step Wall: 16072.9, 0.00259923/step, 2.78623 hours remaining, 207.324219 MB of memory in use. ENERGY: 6141000 607.5108 1796.5879 1708.3426 109.0473 -212307.8407 18123.1805 0.0000 0.0000 34266.8605 -155696.3112 297.1800 -189963.1717 -155611.9179 298.6743 -47.3734 -19.3481 561830.1810 -3.1832 -3.1162 PRESSURE: 6142000 119.588 115.146 -211.979 115.146 85.7626 79.8291 -211.979 79.8297 115.665 GPRESSURE: 6142000 183.723 85.5571 -287.294 113.423 138.942 144.024 -223.07 24.4866 106.899 PRESSAVG: 6142000 -8.50414 -21.4577 10.1429 -21.4577 -5.67705 -28.1348 10.1429 -28.1348 13.7868 GPRESSAVG: 6142000 -8.38635 -21.2217 9.90957 -22.054 -5.40351 -27.8629 10.3634 -27.8349 13.5943 TIMING: 6142000 CPU: 16075.5, 0.00255973/step Wall: 16075.5, 0.00255973/step, 2.74317 hours remaining, 207.339844 MB of memory in use. ENERGY: 6142000 615.6217 1778.6199 1718.0992 102.7946 -212636.9939 18404.5104 0.0000 0.0000 34357.4391 -155659.9090 297.9655 -190017.3481 -155571.1535 298.3116 107.0050 143.1881 561201.6976 -0.1315 -0.0652 PRESSURE: 6143000 -202.369 -55.7425 185.722 -55.7428 -300.184 28.7553 185.722 28.7553 -30.7466 GPRESSURE: 6143000 -154.691 -53.6205 155.781 -130.101 -266.081 -17.2123 206.577 26.5564 -12.1968 PRESSAVG: 6143000 7.23921 -21.1748 23.1686 -21.1748 -12.5103 17.6631 23.1686 17.6631 -18.4932 GPRESSAVG: 6143000 7.43805 -21.2448 23.2219 -20.7549 -12.4921 17.8015 23.1175 17.6096 -18.5317 TIMING: 6143000 CPU: 16078, 0.00256418/step Wall: 16078, 0.00256418/step, 2.74723 hours remaining, 207.339844 MB of memory in use. ENERGY: 6143000 610.0485 1775.5120 1704.6056 89.7908 -211991.9717 18052.2013 0.0000 0.0000 34313.2273 -155446.5862 297.5821 -189759.8135 -155356.6214 298.9315 -177.7665 -144.3229 563117.4631 -7.9214 -7.8619 PRESSURE: 6144000 -179.197 -9.05327 130.232 -9.05374 -191.269 -31.521 130.233 -31.5224 -249.747 GPRESSURE: 6144000 -152.7 69.5741 108.172 -96.0716 -119.416 -129.209 143.147 56.3893 -252.526 PRESSAVG: 6144000 4.90657 -5.50642 22.4221 -5.50643 6.72239 17.2772 22.4221 17.2772 -1.32318 GPRESSAVG: 6144000 4.36347 -5.82276 22.7679 -5.31005 6.9244 16.9616 22.0841 17.4573 -1.06628 TIMING: 6144000 CPU: 16080.6, 0.00256312/step Wall: 16080.6, 0.00256312/step, 2.74538 hours remaining, 207.359375 MB of memory in use. ENERGY: 6144000 598.3787 1798.0813 1714.1706 94.9278 -212348.9045 18035.8693 0.0000 0.0000 34340.9841 -155766.4927 297.8228 -190107.4768 -155670.3098 298.5335 -206.7374 -174.8806 561209.2581 3.4353 3.4072 LDB: ============= START OF LOAD BALANCING ============== 16084.5 LDB: ============== END OF LOAD BALANCING =============== 16084.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16084.5 LDB: ============= START OF LOAD BALANCING ============== 16084.8 LDB: Largest compute 5794 load 0.017980 is 15.0% of average load 0.119622 LDB: Average compute 0.001343 is 1.1% of average load 0.119622 LDB: TIME 16084.8 LOAD: AVG 0.119622 MAX 0.161697 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.559 MB LDB: TIME 16084.8 LOAD: AVG 0.119622 MAX 0.161697 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.785 MB LDB: TIME 16084.8 LOAD: AVG 0.119622 MAX 0.161697 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.785 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16084.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16084.8 PRESSURE: 6145000 4.92625 -27.2272 -80.4413 -27.2275 36.5145 258.204 -80.4421 258.205 -242.904 GPRESSURE: 6145000 -29.3237 13.6391 -44.1005 -4.28693 89.4811 296.826 -106.707 216.881 -163.118 PRESSAVG: 6145000 28.383 -10.1765 -0.00883015 -10.1765 2.55142 20.6897 -0.00881648 20.6897 -26.4508 GPRESSAVG: 6145000 28.3502 -9.98053 -0.307361 -10.2096 2.60735 20.4261 -0.17822 21.037 -26.3642 TIMING: 6145000 CPU: 16083.2, 0.0025897/step Wall: 16083.2, 0.0025897/step, 2.77314 hours remaining, 208.199219 MB of memory in use. ENERGY: 6145000 600.4259 1771.1011 1723.7837 103.9022 -212486.3838 18392.1070 0.0000 0.0000 34533.9438 -155361.1200 299.4963 -189895.0638 -155267.1164 299.1292 -67.1543 -34.3201 564001.5640 1.4945 1.5311 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6145000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6145000 WRITING COORDINATES TO RESTART FILE AT STEP 6145000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6145000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6146000 26.6154 -22.3027 -9.6447 -22.3033 -274.385 -139.052 -9.6441 -139.051 226.334 GPRESSURE: 6146000 76.2491 71.7781 0.395088 -28.9287 -255.746 -125.991 11.0091 -196.604 276.473 PRESSAVG: 6146000 34.1727 7.14424 -16.7416 7.14424 -23.9882 -29.3831 -16.7417 -29.3832 2.15221 GPRESSAVG: 6146000 34.245 7.51048 -16.5445 7.22336 -23.9477 -29.6235 -16.3348 -30.0342 2.12445 TIMING: 6146000 CPU: 16085.8, 0.00262615/step Wall: 16085.8, 0.00262615/step, 2.81144 hours remaining, 208.402344 MB of memory in use. ENERGY: 6146000 591.6414 1766.8125 1731.1395 95.0722 -212199.4507 18280.7258 0.0000 0.0000 34524.2720 -155209.7874 299.4124 -189734.0594 -155111.2429 299.1338 -7.1450 32.3253 561278.7686 4.1123 4.1406 PRESSURE: 6147000 -17.592 -110.549 -152.149 -110.551 -53.4517 103.72 -152.148 103.721 2.42121 GPRESSURE: 6147000 27.7749 -134.867 -74.5819 -45.3722 -29.5711 57.036 -93.6611 153.712 45.9084 PRESSAVG: 6147000 -34.2911 -26.0337 -33.2953 -26.0336 0.482805 9.15027 -33.2953 9.15028 47.0706 GPRESSAVG: 6147000 -34.1166 -26.4985 -33.5102 -26.4361 0.443509 9.10489 -33.5234 9.37388 47.3026 TIMING: 6147000 CPU: 16088.4, 0.00256503/step Wall: 16088.4, 0.00256503/step, 2.7453 hours remaining, 208.402344 MB of memory in use. ENERGY: 6147000 576.4877 1824.1278 1744.4318 103.4957 -212552.3392 18300.2467 0.0000 0.0000 34692.6908 -155310.8586 300.8730 -190003.5494 -155216.6648 299.8062 -22.8742 14.7041 561511.8170 4.4208 4.5432 PRESSURE: 6148000 160.347 -32.3214 -153.677 -32.3214 -240.008 -10.1841 -153.677 -10.1849 -127.239 GPRESSURE: 6148000 168.046 -13.5504 -53.8002 -53.9004 -209.663 -32.1669 -236.195 -67.608 -67.8486 PRESSAVG: 6148000 11.9179 41.0025 0.45989 41.0025 -8.11413 -35.5767 0.459874 -35.5767 -3.95954 GPRESSAVG: 6148000 11.7217 41.141 0.363224 41.3773 -7.82306 -35.0954 0.679545 -35.608 -4.13859 TIMING: 6148000 CPU: 16090.9, 0.00256556/step Wall: 16090.9, 0.00256556/step, 2.74515 hours remaining, 208.402344 MB of memory in use. ENERGY: 6148000 609.6005 1809.1580 1683.3080 102.7369 -212386.3449 18377.7953 0.0000 0.0000 34561.2360 -155242.5101 299.7330 -189803.7461 -155139.1687 299.7875 -68.9668 -36.4885 563049.0383 -0.0519 -0.0800 LDB: ============= START OF LOAD BALANCING ============== 16094.9 LDB: ============== END OF LOAD BALANCING =============== 16094.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16094.9 LDB: ============= START OF LOAD BALANCING ============== 16095.1 LDB: Largest compute 5826 load 0.018661 is 15.6% of average load 0.119597 LDB: Average compute 0.001347 is 1.1% of average load 0.119597 LDB: TIME 16095.1 LOAD: AVG 0.119597 MAX 0.160261 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.078 MB LDB: TIME 16095.1 LOAD: AVG 0.119597 MAX 0.160261 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.285 MB LDB: TIME 16095.1 LOAD: AVG 0.119597 MAX 0.160261 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.285 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16095.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16095.1 PRESSURE: 6149000 129.49 -108.926 -96.1804 -108.925 153.488 -206.041 -96.181 -206.042 -204.76 GPRESSURE: 6149000 180.196 -119.605 -160.543 -64.0884 162.4 -196.906 -35.1895 -247.742 -152.473 PRESSAVG: 6149000 20.2323 5.71187 20.9927 5.71187 -17.4445 -28.7078 20.9927 -28.7078 -6.11673 GPRESSAVG: 6149000 20.016 5.43661 20.99 5.81687 -17.3636 -29.0427 20.8165 -28.3172 -6.01043 TIMING: 6149000 CPU: 16093.5, 0.00258545/step Wall: 16093.5, 0.00258545/step, 2.76572 hours remaining, 207.597656 MB of memory in use. ENERGY: 6149000 601.4851 1792.0773 1670.6519 105.3419 -212023.2723 18165.9201 0.0000 0.0000 34464.7788 -155223.0173 298.8964 -189687.7961 -155133.2981 299.7540 26.0723 63.3746 563355.9909 -1.1096 -1.1193 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6150000 WRITING COORDINATES TO RESTART FILE AT STEP 6150000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6150000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6150000 -176.473 -179.051 -63.249 -179.052 64.5177 92.7236 -63.2494 92.7234 63.3354 GPRESSURE: 6150000 -141.379 -140.382 -23.4845 -124.92 72.1931 96.4464 -62.2452 110.442 116.057 PRESSAVG: 6150000 -6.69407 -21.6434 -3.57249 -21.6435 -9.29608 9.57941 -3.57246 9.5795 7.67678 GPRESSAVG: 6150000 -6.50306 -21.2253 -3.90012 -21.6182 -9.26856 9.89939 -3.28389 9.19587 7.69046 TIMING: 6150000 CPU: 16096.1, 0.00263181/step Wall: 16096.1, 0.00263181/step, 2.81458 hours remaining, 208.023438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6150000 592.3653 1811.8858 1690.8997 86.0610 -212162.9261 18215.0009 0.0000 0.0000 34257.5006 -155509.2128 297.0988 -189766.7134 -155414.8108 298.9416 -16.2066 15.6239 561038.1159 -2.7711 -2.6937 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6150000 PRESSURE: 6151000 -403.054 73.9579 9.42039 73.9585 -329.014 142.062 9.4213 142.063 -241.663 GPRESSURE: 6151000 -333.391 42.3555 69.6514 94.1688 -326.035 137.854 56.2458 136.083 -206.836 PRESSAVG: 6151000 -14.2558 7.71899 1.41659 7.71898 38.9362 -0.226893 1.41658 -0.226885 -14.8212 GPRESSAVG: 6151000 -14.3985 7.49425 1.56481 7.98808 38.826 -0.129516 1.3481 0.0919697 -14.4335 TIMING: 6151000 CPU: 16098.7, 0.00258222/step Wall: 16098.7, 0.00258222/step, 2.76083 hours remaining, 208.023438 MB of memory in use. ENERGY: 6151000 608.5262 1779.6119 1703.0740 96.1209 -211679.2574 17725.1412 0.0000 0.0000 34565.2872 -155201.4961 299.7681 -189766.7833 -155110.4596 299.5351 -324.5770 -288.7541 563945.1551 3.2864 3.3313 PRESSURE: 6152000 175.576 -40.4207 60.0519 -40.4207 25.929 50.1614 60.0514 50.1608 214.625 GPRESSURE: 6152000 271.491 -20.4089 28.6119 -26.7649 40.4019 75.5903 59.9936 30.8038 203.435 PRESSAVG: 6152000 -12.8444 14.4029 2.98385 14.4029 -2.87053 20.0047 2.98382 20.0047 13.6418 GPRESSAVG: 6152000 -12.8817 14.3018 3.29125 14.4004 -2.73261 19.9771 2.68543 19.74 13.4044 TIMING: 6152000 CPU: 16101.3, 0.00257449/step Wall: 16101.3, 0.00257449/step, 2.75184 hours remaining, 208.023438 MB of memory in use. ENERGY: 6152000 594.1373 1766.2100 1712.6261 103.7635 -212326.4421 18423.6241 0.0000 0.0000 34573.9427 -155152.1385 299.8432 -189726.0812 -155058.3982 299.5870 138.7100 171.7760 561265.7384 -0.6911 -0.7366 LDB: ============= START OF LOAD BALANCING ============== 16105.2 LDB: ============== END OF LOAD BALANCING =============== 16105.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16105.2 LDB: ============= START OF LOAD BALANCING ============== 16105.5 LDB: Largest compute 5826 load 0.019350 is 16.2% of average load 0.119623 LDB: Average compute 0.001346 is 1.1% of average load 0.119623 LDB: TIME 16105.5 LOAD: AVG 0.119623 MAX 0.161065 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.188 MB LDB: TIME 16105.5 LOAD: AVG 0.119623 MAX 0.161065 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.188 MB LDB: TIME 16105.5 LOAD: AVG 0.119623 MAX 0.161065 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.188 MB LDB: ============== END OF LOAD BALANCING =============== 16105.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16105.5 PRESSURE: 6153000 -233.579 -131.324 20.2299 -131.325 -20.0569 7.34699 20.2294 7.34735 -53.7739 GPRESSURE: 6153000 -221.059 -137.408 43.9407 -126.78 33.9452 -8.19485 92.5666 -31.3195 -26.3257 PRESSAVG: 6153000 -7.06238 10.1426 -10.8318 10.1425 -1.02606 42.2521 -10.8318 42.2521 12.4852 GPRESSAVG: 6153000 -7.35874 10.4858 -10.8392 9.6741 -0.816935 42.2053 -10.719 42.1508 12.7439 TIMING: 6153000 CPU: 16103.9, 0.00258955/step Wall: 16103.9, 0.00258955/step, 2.76722 hours remaining, 208.078125 MB of memory in use. ENERGY: 6153000 634.9707 1804.3037 1692.2476 94.7908 -212550.4657 18422.6004 0.0000 0.0000 34655.0885 -155246.4639 300.5469 -189901.5524 -155158.4115 299.8550 -102.4700 -71.1466 563178.3300 1.4656 1.5227 PRESSURE: 6154000 -0.502849 106.437 -71.3163 106.438 220.161 -44.3798 -71.3159 -44.3809 -66.5763 GPRESSURE: 6154000 -22.5102 106.555 -88.947 110.813 256.76 -88.1164 40.7257 -106.991 27.0167 PRESSAVG: 6154000 20.2463 0.0398708 6.60202 0.0398764 8.79027 3.80454 6.60203 3.80456 -3.00698 GPRESSAVG: 6154000 20.4065 -0.147141 6.51493 0.479554 8.96197 3.96231 6.70982 3.80103 -3.08212 TIMING: 6154000 CPU: 16106.5, 0.00256357/step Wall: 16106.5, 0.00256357/step, 2.73875 hours remaining, 208.281250 MB of memory in use. ENERGY: 6154000 591.8656 1791.0474 1711.2907 109.2354 -212244.5838 18268.6267 0.0000 0.0000 34756.4581 -155016.0599 301.4260 -189772.5181 -154919.9821 299.3658 51.0273 87.0888 561599.0187 8.6765 8.7621 PRESSURE: 6155000 -28.0831 85.4258 79.9855 85.4257 -136.967 93.5495 79.9865 93.5497 -106.624 GPRESSURE: 6155000 -39.6296 64.3537 76.3321 2.26575 -99.4398 75.1984 117.301 97.2183 -13.882 PRESSAVG: 6155000 5.74663 14.5095 -6.06321 14.5095 2.63731 -13.5852 -6.06323 -13.5852 -4.93876 GPRESSAVG: 6155000 5.57373 14.6558 -6.41141 14.3064 2.48555 -13.9773 -6.49321 -13.6107 -4.98458 TIMING: 6155000 CPU: 16109, 0.00257216/step Wall: 16109, 0.00257216/step, 2.74721 hours remaining, 208.281250 MB of memory in use. ENERGY: 6155000 611.0628 1831.4045 1719.6655 96.5083 -212006.6074 18037.8329 0.0000 0.0000 34382.4671 -155327.6663 298.1826 -189710.1334 -155233.5740 299.7834 -90.5580 -50.9838 560907.3813 1.1484 1.0249 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6155000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6155000 WRITING COORDINATES TO RESTART FILE AT STEP 6155000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6155000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6156000 -194.152 81.8892 -16.4364 81.8877 141.821 -158.453 -16.4375 -158.453 -19.2189 GPRESSURE: 6156000 -135.097 9.10128 -28.9737 134.431 122.924 -101.096 -79.666 -137.096 45.4406 PRESSAVG: 6156000 15.2155 12.2885 -17.8749 12.2885 -20.8563 -8.03809 -17.8749 -8.03811 11.2981 GPRESSAVG: 6156000 15.4858 12.1907 -17.8306 12.6704 -20.7919 -8.1961 -17.8718 -7.91579 11.0016 TIMING: 6156000 CPU: 16111.6, 0.0025836/step Wall: 16111.6, 0.0025836/step, 2.75871 hours remaining, 208.609375 MB of memory in use. ENERGY: 6156000 627.5915 1829.9987 1690.1305 103.8029 -212793.7467 18442.1413 0.0000 0.0000 34570.9530 -155529.1288 299.8172 -190100.0818 -155437.5260 298.8171 -23.8500 11.0890 560594.6680 1.8858 1.8985 LDB: ============= START OF LOAD BALANCING ============== 16115.5 LDB: ============== END OF LOAD BALANCING =============== 16115.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16115.5 LDB: ============= START OF LOAD BALANCING ============== 16115.8 LDB: Largest compute 5826 load 0.020480 is 17.1% of average load 0.119613 LDB: Average compute 0.001344 is 1.1% of average load 0.119613 LDB: TIME 16115.8 LOAD: AVG 0.119613 MAX 0.162415 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.766 MB LDB: TIME 16115.8 LOAD: AVG 0.119613 MAX 0.162415 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.973 MB LDB: TIME 16115.8 LOAD: AVG 0.119613 MAX 0.162415 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.973 MB LDB: ============== END OF LOAD BALANCING =============== 16115.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16115.8 PRESSURE: 6157000 14.7492 -108.802 -6.91637 -108.801 -287.129 -119.192 -6.9169 -119.191 -143.86 GPRESSURE: 6157000 14.6303 -84.2487 40.5818 -61.423 -152.73 -85.0366 5.14786 -159.312 -175.289 PRESSAVG: 6157000 -31.1809 5.68304 1.55951 5.68303 0.0989667 14.9823 1.55952 14.9824 35.3939 GPRESSAVG: 6157000 -31.179 5.39064 1.64987 5.61922 -0.135181 15.4569 1.5778 14.9901 35.6431 TIMING: 6157000 CPU: 16114.2, 0.00258285/step Wall: 16114.2, 0.00258285/step, 2.75719 hours remaining, 211.363281 MB of memory in use. ENERGY: 6157000 622.8211 1782.5356 1719.6977 99.8475 -212460.5548 18109.7706 0.0000 0.0000 34571.2144 -155554.6681 299.8195 -190125.8825 -155460.1258 299.1206 -138.7468 -104.4630 561400.6788 1.4373 1.4430 PRESSURE: 6158000 -175.975 83.5138 0.0246443 83.5142 113.494 35.1709 0.0246806 35.172 54.1109 GPRESSURE: 6158000 -146.559 78.535 56.1361 168.029 157.738 -2.75145 -41.3571 12.5543 72.5621 PRESSAVG: 6158000 5.64908 18.702 0.0470491 18.702 21.1748 -12.0834 0.0470479 -12.0834 -17.7058 GPRESSAVG: 6158000 5.54083 18.8351 -0.29475 18.3177 21.1913 -12.2614 0.416723 -12.083 -17.5878 TIMING: 6158000 CPU: 16116.8, 0.00257676/step Wall: 16116.8, 0.00257676/step, 2.74997 hours remaining, 211.808594 MB of memory in use. ENERGY: 6158000 615.7537 1781.8475 1738.5495 101.8126 -212737.7009 18441.7662 0.0000 0.0000 34377.9373 -155680.0341 298.1433 -190057.9714 -155590.6378 298.7835 -2.7901 27.9139 561912.6675 3.0394 3.0481 PRESSURE: 6159000 -74.9258 27.7222 -70.7258 27.7229 110.028 7.43939 -70.7268 7.43946 1.20553 GPRESSURE: 6159000 -57.7524 27.0926 -82.1848 -18.56 88.9901 22.6494 -69.1105 -12.7234 105.968 PRESSAVG: 6159000 5.7231 42.7998 -1.99281 42.7998 -5.3838 -8.39915 -1.99279 -8.39917 -24.228 GPRESSAVG: 6159000 5.67118 42.6811 -2.17955 43.2112 -5.29696 -8.25407 -2.25613 -8.85505 -24.3117 TIMING: 6159000 CPU: 16119.3, 0.0025742/step Wall: 16119.3, 0.0025742/step, 2.74653 hours remaining, 211.808594 MB of memory in use. ENERGY: 6159000 628.4934 1795.4205 1712.6983 88.5086 -212816.6672 18424.7166 0.0000 0.0000 34347.1413 -155819.6885 297.8762 -190166.8298 -155725.0243 298.1404 12.1025 45.7353 560855.7198 -7.9629 -7.9792 PRESSURE: 6160000 -266.438 12.415 80.0567 12.4152 -318.807 -70.3397 80.0564 -70.341 -101.352 GPRESSURE: 6160000 -226.448 56.6097 39.199 -5.415 -308.535 -22.5042 44.3908 -37.8353 -63.7636 PRESSAVG: 6160000 25.1782 15.1574 -36.1193 15.1575 3.61629 -19.6137 -36.1193 -19.6136 -31.1753 GPRESSAVG: 6160000 25.1692 15.4061 -35.5188 15.0388 3.54727 -20.1836 -36.4265 -19.2597 -31.3684 TIMING: 6160000 CPU: 16121.9, 0.00256244/step Wall: 16121.9, 0.00256244/step, 2.73327 hours remaining, 211.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6160000 624.9851 1771.8704 1723.0189 99.9669 -211953.5247 17993.8053 0.0000 0.0000 34055.0652 -155684.8130 295.3432 -189739.8782 -155594.3879 298.1500 -228.8655 -199.5820 563527.8325 -0.7936 -0.8840 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6160000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6160000 WRITING COORDINATES TO RESTART FILE AT STEP 6160000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6160000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 16125.9 LDB: ============== END OF LOAD BALANCING =============== 16125.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16125.9 LDB: ============= START OF LOAD BALANCING ============== 16126.1 LDB: Largest compute 5826 load 0.019830 is 16.6% of average load 0.119612 LDB: Average compute 0.001342 is 1.1% of average load 0.119612 LDB: TIME 16126.2 LOAD: AVG 0.119612 MAX 0.160083 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.816 MB LDB: TIME 16126.2 LOAD: AVG 0.119612 MAX 0.160083 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.816 MB LDB: TIME 16126.2 LOAD: AVG 0.119612 MAX 0.160083 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.816 MB LDB: ============== END OF LOAD BALANCING =============== 16126.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16126.2 PRESSURE: 6161000 44.62 -16.9515 69.0698 -16.9518 31.4062 -150.688 69.0691 -150.69 32.3014 GPRESSURE: 6161000 83.0461 1.49474 32.983 -35.3784 46.3028 -138.93 35.0143 -115.478 87.0049 PRESSAVG: 6161000 -20.5806 22.0136 4.64005 22.0136 5.94157 -13.431 4.64008 -13.431 3.18854 GPRESSAVG: 6161000 -20.6611 22.0171 4.1782 22.3185 6.07023 -12.9662 4.8239 -13.4899 3.26312 TIMING: 6161000 CPU: 16124.5, 0.00263291/step Wall: 16124.5, 0.00263291/step, 2.80771 hours remaining, 209.191406 MB of memory in use. ENERGY: 6161000 571.1077 1791.3871 1727.9632 111.1150 -212436.8730 18259.1309 0.0000 0.0000 34306.9278 -155669.2412 297.5275 -189976.1690 -155584.5759 298.4638 36.1092 72.1179 561938.6483 -3.8168 -3.7759 PRESSURE: 6162000 -222.387 23.9962 -38.0416 23.9971 -309.276 -86.4156 -38.0419 -86.4136 -241.748 GPRESSURE: 6162000 -193.788 56.1036 -61.7946 -22.0038 -319.357 -78.4225 -69.4786 -19.437 -151.309 PRESSAVG: 6162000 -40.3274 2.85051 -0.657746 2.85051 12.5368 33.2212 -0.65773 33.2212 18.4098 GPRESSAVG: 6162000 -40.3334 2.60492 -0.694721 2.97323 12.5754 33.0995 -0.264235 33.2764 18.5912 TIMING: 6162000 CPU: 16127.1, 0.00256535/step Wall: 16127.1, 0.00256535/step, 2.73495 hours remaining, 209.460938 MB of memory in use. ENERGY: 6162000 605.5047 1791.3937 1716.5506 92.8915 -212366.4788 18097.3518 0.0000 0.0000 34189.5361 -155873.2505 296.5094 -190062.7866 -155782.2723 297.9952 -257.8035 -221.4846 564615.9779 -3.1269 -3.0556 PRESSURE: 6163000 205.138 109.821 -78.4233 109.821 -260.798 64.7582 -78.4233 64.7578 194.113 GPRESSURE: 6163000 221.851 111.807 -82.6557 94.4322 -222.075 90.3007 -156.942 43.2018 236.814 PRESSAVG: 6163000 -13.9299 -5.08089 46.9356 -5.08092 2.62845 -20.1639 46.9356 -20.1639 16.6626 GPRESSAVG: 6163000 -14.0009 -5.03833 47.4376 -5.25076 2.17749 -20.2323 46.9404 -20.3961 16.7419 TIMING: 6163000 CPU: 16129.7, 0.00256393/step Wall: 16129.7, 0.00256393/step, 2.73272 hours remaining, 209.460938 MB of memory in use. ENERGY: 6163000 586.3412 1798.9176 1707.2068 103.4819 -212732.3140 18265.2598 0.0000 0.0000 34544.2250 -155726.8817 299.5854 -190271.1067 -155632.3662 298.0062 46.1509 78.8636 560940.1795 1.7870 1.6395 PRESSURE: 6164000 93.2179 85.3589 100.102 85.357 183.133 -131.471 100.101 -131.471 -56.4425 GPRESSURE: 6164000 148.494 66.39 62.966 122.29 185.318 -124.039 120.09 -135.611 -5.53823 PRESSAVG: 6164000 15.4227 20.5404 -25.0993 20.5405 -13.3278 20.9441 -25.0993 20.9441 19.997 GPRESSAVG: 6164000 15.3954 20.512 -25.0853 20.7204 -13.0126 20.9068 -25.2037 20.7679 19.9053 TIMING: 6164000 CPU: 16132.2, 0.00255658/step Wall: 16132.2, 0.00255658/step, 2.72418 hours remaining, 209.460938 MB of memory in use. ENERGY: 6164000 625.6203 1758.7715 1707.2443 110.8408 -212559.7868 18528.4710 0.0000 0.0000 34428.7253 -155400.1135 298.5838 -189828.8388 -155304.3322 299.0493 73.3027 109.4247 560281.0183 7.3640 7.4293 LDB: ============= START OF LOAD BALANCING ============== 16136.2 LDB: ============== END OF LOAD BALANCING =============== 16136.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16136.2 LDB: ============= START OF LOAD BALANCING ============== 16136.4 LDB: Largest compute 5826 load 0.018588 is 15.5% of average load 0.119595 LDB: Average compute 0.001339 is 1.1% of average load 0.119595 LDB: TIME 16136.4 LOAD: AVG 0.119595 MAX 0.161589 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.559 MB LDB: TIME 16136.4 LOAD: AVG 0.119595 MAX 0.161589 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.633 MB LDB: TIME 16136.4 LOAD: AVG 0.119595 MAX 0.161589 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.633 MB LDB: ============== END OF LOAD BALANCING =============== 16136.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16136.4 PRESSURE: 6165000 -129.07 -39.395 -281.035 -39.3949 -318.515 157.776 -281.034 157.778 -352.798 GPRESSURE: 6165000 -60.3021 29.1333 -303.22 -42.8101 -301.688 151.251 -320.114 155.417 -342.371 PRESSAVG: 6165000 -19.3428 -16.6628 -3.97758 -16.6628 14.4 29.0225 -3.97757 29.0225 28.8831 GPRESSAVG: 6165000 -19.581 -16.378 -3.87367 -16.3277 14.5647 29.1416 -3.86428 28.6008 28.9573 TIMING: 6165000 CPU: 16134.8, 0.00257961/step Wall: 16134.8, 0.00257961/step, 2.748 hours remaining, 208.789062 MB of memory in use. ENERGY: 6165000 632.5362 1768.5867 1721.2558 90.9649 -212362.0007 18063.3911 0.0000 0.0000 34686.5536 -155398.7126 300.8198 -190085.2661 -155301.5187 298.8008 -266.7943 -234.7870 561416.2667 7.9801 7.9803 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6165000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6165000 WRITING COORDINATES TO RESTART FILE AT STEP 6165000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6165000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6166000 -68.4111 -61.0206 13.8783 -61.0208 -91.8397 108.927 13.8773 108.927 223.478 GPRESSURE: 6166000 -10.2936 -67.483 124.466 -40.4458 -69.059 82.0857 -7.24759 126.204 237.891 PRESSAVG: 6166000 11.1013 1.23847 13.1336 1.23841 -37.2937 27.3279 13.1336 27.3279 34.0144 GPRESSAVG: 6166000 11.3328 1.62496 12.9118 1.34357 -37.6437 27.3355 12.6695 27.495 34.0445 TIMING: 6166000 CPU: 16137.4, 0.00262477/step Wall: 16137.4, 0.00262477/step, 2.79538 hours remaining, 208.789062 MB of memory in use. ENERGY: 6166000 584.3276 1789.2500 1701.1389 85.4640 -212525.9843 18288.9820 0.0000 0.0000 34482.5795 -155594.2423 299.0508 -190076.8218 -155503.2464 298.4551 21.0756 52.8462 561036.2992 2.6073 2.5779 PRESSURE: 6167000 39.4946 -26.6597 18.9435 -26.66 94.8249 -140.914 18.9435 -140.915 170.434 GPRESSURE: 6167000 53.8214 -61.4893 18.2757 -87.2282 161.528 -26.5153 64.7195 -168.43 184.148 PRESSAVG: 6167000 -1.91302 26.6056 15.8142 26.6056 -14.4635 22.5232 15.8142 22.5232 26.2024 GPRESSAVG: 6167000 -1.98314 26.409 15.6297 26.5899 -14.2152 22.3071 16.4226 22.6753 26.4007 TIMING: 6167000 CPU: 16140, 0.00257171/step Wall: 16140, 0.00257171/step, 2.73816 hours remaining, 208.789062 MB of memory in use. ENERGY: 6167000 590.5031 1790.2382 1736.5550 94.8059 -212308.4786 18293.0613 0.0000 0.0000 34414.2323 -155389.0828 298.4581 -189803.3151 -155289.7493 298.7631 101.5844 133.1656 561368.5595 3.2753 3.4008 PRESSURE: 6168000 -146.772 51.0326 20.382 51.0336 21.0462 -103.653 20.3819 -103.654 96.9798 GPRESSURE: 6168000 -140.43 52.6803 80.8095 100.858 80.2616 -93.6695 17.9598 -106.951 127.885 PRESSAVG: 6168000 -25.1771 -32.4389 12.2427 -32.4389 -9.46124 1.30099 12.2426 1.30094 34.1348 GPRESSAVG: 6168000 -25.0129 -32.3384 12.8158 -32.6003 -9.56198 1.15502 11.6729 1.40983 34.0605 TIMING: 6168000 CPU: 16142.6, 0.0025579/step Wall: 16142.6, 0.0025579/step, 2.72275 hours remaining, 208.789062 MB of memory in use. ENERGY: 6168000 608.9930 1787.4767 1707.5784 104.4815 -212275.8249 18182.0615 0.0000 0.0000 34689.5019 -155195.7320 300.8454 -189885.2339 -155108.6866 299.6709 -9.5821 22.5721 560551.6946 -0.1678 -0.1715 LDB: ============= START OF LOAD BALANCING ============== 16146.5 LDB: ============== END OF LOAD BALANCING =============== 16146.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16146.5 LDB: ============= START OF LOAD BALANCING ============== 16146.7 LDB: Largest compute 5826 load 0.019361 is 16.2% of average load 0.119567 LDB: Average compute 0.001344 is 1.1% of average load 0.119567 LDB: TIME 16146.8 LOAD: AVG 0.119567 MAX 0.162376 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 211.738 MB LDB: TIME 16146.8 LOAD: AVG 0.119567 MAX 0.162376 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.762 MB LDB: TIME 16146.8 LOAD: AVG 0.119567 MAX 0.162376 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.762 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16146.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16146.8 PRESSURE: 6169000 -110.061 159.039 -122.369 159.039 -400.575 38.7907 -122.369 38.7907 -248.894 GPRESSURE: 6169000 -89.5527 168.363 -84.3407 150.278 -302.084 71.7371 -147.066 7.92244 -256.712 PRESSAVG: 6169000 23.9901 13.0112 13.915 13.0112 2.61076 14.3306 13.9149 14.3306 -19.2253 GPRESSAVG: 6169000 24.0825 12.8087 13.5227 13.6106 2.77033 14.4263 14.3638 14.1518 -19.2272 TIMING: 6169000 CPU: 16145.1, 0.00258382/step Wall: 16145.1, 0.00258382/step, 2.74961 hours remaining, 209.441406 MB of memory in use. ENERGY: 6169000 606.8581 1771.4211 1704.9592 103.0891 -211689.8812 17823.1136 0.0000 0.0000 34471.6439 -155208.7962 298.9560 -189680.4400 -155112.6892 299.2143 -253.1766 -216.1160 562986.7957 2.4585 2.5419 PRESSURE: 6170000 5.68548 74.9981 -54.3633 74.9998 -217.499 23.2863 -54.3634 23.2872 23.9221 GPRESSURE: 6170000 39.2326 39.2607 -7.26626 110.713 -216.978 60.144 -95.9677 -28.9198 81.6602 PRESSAVG: 6170000 19.1629 18.5038 2.70772 18.5038 2.82871 -15.2356 2.70771 -15.2356 -32.3374 GPRESSAVG: 6170000 19.113 18.3467 2.92086 18.0567 2.51357 -15.1079 2.88588 -15.7211 -32.1336 TIMING: 6170000 CPU: 16147.7, 0.00256971/step Wall: 16147.7, 0.00256971/step, 2.73389 hours remaining, 209.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6170000 584.1758 1768.4332 1701.4309 94.2245 -212039.5477 17965.7669 0.0000 0.0000 34458.3117 -155467.2046 298.8403 -189925.5163 -155371.6078 299.0329 -62.6306 -32.0285 563017.5600 -3.4486 -3.5023 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6170000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6170000 WRITING COORDINATES TO RESTART FILE AT STEP 6170000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6170000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6171000 -198.217 216.282 -139.885 216.284 -228.293 61.1055 -139.885 61.1051 188.173 GPRESSURE: 6171000 -127.116 218.484 -225.306 104.692 -212.944 120.155 -41.2043 -21.8163 208.278 PRESSAVG: 6171000 40.9841 -6.30605 2.23997 -6.30602 -15.9747 5.55003 2.23999 5.55004 -9.05316 GPRESSAVG: 6171000 40.9081 -6.24699 2.35028 -6.42975 -15.6916 5.42207 2.10542 6.23171 -9.28457 TIMING: 6171000 CPU: 16150.3, 0.00259581/step Wall: 16150.3, 0.00259581/step, 2.76093 hours remaining, 209.511719 MB of memory in use. ENERGY: 6171000 600.0895 1761.8906 1711.2161 106.9542 -211954.1193 18035.3768 0.0000 0.0000 34539.2037 -155199.3885 299.5419 -189738.5922 -155101.9649 298.8735 -79.4454 -43.9274 561899.3338 5.3187 5.3106 PRESSURE: 6172000 25.4569 1.46348 -79.4279 1.46247 -186.858 12.4072 -79.4267 12.4079 -468.739 GPRESSURE: 6172000 82.6421 40.3184 -56.1662 30.8249 -138.323 81.8887 -37.4062 -64.777 -468.113 PRESSAVG: 6172000 14.7853 8.3095 -16.5311 8.3095 17.7398 1.45141 -16.5311 1.45146 -19.2417 GPRESSAVG: 6172000 14.8685 8.24331 -16.4395 8.92002 17.5298 1.6936 -16.6991 1.41024 -18.9127 TIMING: 6172000 CPU: 16152.9, 0.00256149/step Wall: 16152.9, 0.00256149/step, 2.72372 hours remaining, 209.511719 MB of memory in use. ENERGY: 6172000 583.2515 1757.6105 1723.3368 110.3272 -212029.3435 18018.6536 0.0000 0.0000 34357.8602 -155478.3037 297.9692 -189836.1639 -155384.0287 299.0833 -210.0468 -174.5979 562429.0537 4.4278 4.4952 LDB: ============= START OF LOAD BALANCING ============== 16156.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 16156.8 LDB: =============== DONE WITH MIGRATION ================ 16156.8 LDB: ============= START OF LOAD BALANCING ============== 16157.1 LDB: Largest compute 5794 load 0.019821 is 16.6% of average load 0.119519 LDB: Average compute 0.001346 is 1.1% of average load 0.119519 LDB: TIME 16157.1 LOAD: AVG 0.119519 MAX 0.163014 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.957 MB LDB: TIME 16157.1 LOAD: AVG 0.119519 MAX 0.163014 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.035 MB LDB: TIME 16157.1 LOAD: AVG 0.119519 MAX 0.163014 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.035 MB LDB: ============== END OF LOAD BALANCING =============== 16157.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16157.1 PRESSURE: 6173000 -293.91 143.795 -175.157 143.795 -82.8657 229.205 -175.157 229.206 -330.643 GPRESSURE: 6173000 -233.577 174.996 -150.003 167.949 -56.4931 188.677 -252.073 125.54 -318.777 PRESSAVG: 6173000 -44.0249 12.0599 38.3402 12.0598 40.0056 37.984 38.3402 37.984 11.9232 GPRESSAVG: 6173000 -44.205 12.1281 38.7492 11.8792 40.1525 38.1496 38.56 37.9462 11.9261 TIMING: 6173000 CPU: 16155.5, 0.00257942/step Wall: 16155.5, 0.00257942/step, 2.74207 hours remaining, 208.496094 MB of memory in use. ENERGY: 6173000 616.9948 1810.4474 1720.7069 123.8824 -212436.2777 18098.0956 0.0000 0.0000 34532.5340 -155533.6166 299.4840 -190066.1506 -155446.0905 298.4159 -235.8065 -202.9493 561651.9218 2.6346 2.6245 PRESSURE: 6174000 -371.667 -31.9596 119.016 -31.9591 42.7681 -69.1709 119.017 -69.1713 -98.5426 GPRESSURE: 6174000 -374.205 -142.673 90.3433 -12.1683 75.5871 -111.377 99.8562 -29.8923 -23.4822 PRESSAVG: 6174000 -23.7754 -19.7934 -12.0575 -19.7934 -20.6141 25.2201 -12.0574 25.2201 50.213 GPRESSAVG: 6174000 -23.9959 -19.9753 -12.5795 -19.6712 -20.4609 25.0532 -12.0407 25.4515 50.2269 TIMING: 6174000 CPU: 16158, 0.00256203/step Wall: 16158, 0.00256203/step, 2.72287 hours remaining, 208.699219 MB of memory in use. ENERGY: 6174000 561.4026 1829.1399 1713.5540 98.5508 -211693.4639 17858.6940 0.0000 0.0000 34475.7095 -155156.4130 298.9912 -189632.1226 -155060.7594 299.1146 -142.4806 -107.3667 563981.9567 1.9412 1.9234 PRESSURE: 6175000 -74.6166 51.0821 109.272 51.0824 -137.51 82.0525 109.274 82.0528 7.75149 GPRESSURE: 6175000 7.13187 67.9488 102.859 -15.6764 -129.293 197.496 135.848 38.9467 9.0652 PRESSAVG: 6175000 -23.1156 0.994817 30.4029 0.994839 13.9594 -6.78978 30.4029 -6.7898 6.42834 GPRESSAVG: 6175000 -22.7138 1.45692 30.6067 0.762379 13.348 -6.65577 30.0622 -6.95063 6.87747 TIMING: 6175000 CPU: 16160.6, 0.00256181/step Wall: 16160.6, 0.00256181/step, 2.72193 hours remaining, 208.699219 MB of memory in use. ENERGY: 6175000 626.6136 1818.6668 1699.6880 89.3627 -212291.8090 18409.9486 0.0000 0.0000 34671.8220 -154975.7072 300.6920 -189647.5292 -154884.0327 300.1343 -68.1249 -37.6986 562945.9645 -0.9093 -0.8295 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6175000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6175000 WRITING COORDINATES TO RESTART FILE AT STEP 6175000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6175000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6176000 -252.483 -23.0202 74.3711 -23.0196 80.7901 139.659 74.372 139.661 -143.53 GPRESSURE: 6176000 -195.88 20.3047 17.4985 -52.0996 101.253 126.495 85.3507 98.9194 -125.01 PRESSAVG: 6176000 -24.6304 5.20478 -0.718764 5.20474 -0.453668 5.55358 -0.718809 5.55359 19.9894 GPRESSAVG: 6176000 -24.7609 5.33617 -0.643831 5.49608 -0.185425 5.84966 -0.623281 5.5046 19.6147 TIMING: 6176000 CPU: 16163.2, 0.00263973/step Wall: 16163.2, 0.00263973/step, 2.80398 hours remaining, 208.824219 MB of memory in use. ENERGY: 6176000 617.2854 1755.1657 1714.2106 106.8179 -212308.7791 18266.2564 0.0000 0.0000 34417.5521 -155431.4909 298.4869 -189849.0430 -155331.4941 299.5125 -105.0743 -73.2124 562766.2786 -1.6982 -1.7772 LDB: ============= START OF LOAD BALANCING ============== 16167.1 LDB: ============== END OF LOAD BALANCING =============== 16167.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16167.1 LDB: ============= START OF LOAD BALANCING ============== 16167.4 LDB: Largest compute 5794 load 0.019846 is 16.6% of average load 0.119614 LDB: Average compute 0.001346 is 1.1% of average load 0.119614 LDB: TIME 16167.4 LOAD: AVG 0.119614 MAX 0.163344 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.84 MB LDB: TIME 16167.4 LOAD: AVG 0.119614 MAX 0.163344 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.918 MB LDB: TIME 16167.4 LOAD: AVG 0.119614 MAX 0.163344 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.918 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16167.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16167.4 PRESSURE: 6177000 60.7623 -33.0578 -40.8049 -33.0581 285.898 -64.3613 -40.8051 -64.3613 84.2925 GPRESSURE: 6177000 126.707 -80.122 -132.024 -77.6735 268.335 -26.2878 58.0903 1.45179 144.056 PRESSAVG: 6177000 -46.1049 -15.9428 13.7562 -15.9428 7.16524 -0.310987 13.7562 -0.310946 24.7268 GPRESSAVG: 6177000 -45.8739 -15.9771 13.3768 -16.1091 6.82676 -0.597978 14.1319 -0.0524427 24.7012 TIMING: 6177000 CPU: 16165.8, 0.00258148/step Wall: 16165.8, 0.00258148/step, 2.74139 hours remaining, 209.613281 MB of memory in use. ENERGY: 6177000 638.1842 1810.4720 1707.9138 101.2193 -212398.4327 18528.6735 0.0000 0.0000 34376.0288 -155235.9411 298.1267 -189611.9699 -155144.7448 299.2402 143.6511 179.6995 561978.6208 -4.7376 -4.7820 PRESSURE: 6178000 -240.233 28.5473 83.5661 28.5459 -6.47864 98.9911 83.5667 98.9923 -53.7025 GPRESSURE: 6178000 -154.015 -0.206808 57.1091 4.0813 6.91036 182.592 143.44 95.2271 -56.5614 PRESSAVG: 6178000 -32.0642 -2.69988 -13.6894 -2.69988 34.9058 -1.19393 -13.6894 -1.19392 5.74963 GPRESSAVG: 6178000 -32.3798 -3.04136 -13.7238 -2.37508 35.0617 -0.831294 -13.6467 -1.52582 5.78851 TIMING: 6178000 CPU: 16168.4, 0.00257378/step Wall: 16168.4, 0.00257378/step, 2.7325 hours remaining, 210.019531 MB of memory in use. ENERGY: 6178000 614.8722 1840.5741 1704.8954 113.9855 -212318.7628 18156.2257 0.0000 0.0000 34681.8964 -155206.3134 300.7794 -189888.2099 -155113.7605 299.2391 -100.1380 -67.8887 562085.6611 2.8637 2.8235 PRESSURE: 6179000 -19.399 42.214 -13.994 42.2126 -14.239 -58.3263 -13.9938 -58.3276 -41.8958 GPRESSURE: 6179000 79.6274 32.3773 -3.52167 19.5296 -18.5354 -37.7745 -48.4978 -14.3857 -40.5961 PRESSAVG: 6179000 -15.6312 -13.2896 -11.8649 -13.2896 -21.5514 -28.5649 -11.8649 -28.5649 29.019 GPRESSAVG: 6179000 -15.153 -13.4638 -11.9828 -13.0966 -21.2988 -28.3078 -11.9498 -28.5748 28.4869 TIMING: 6179000 CPU: 16170.9, 0.00256773/step Wall: 16170.9, 0.00256773/step, 2.72536 hours remaining, 210.019531 MB of memory in use. ENERGY: 6179000 596.8621 1811.3977 1712.5783 99.3235 -212434.5444 18267.8410 0.0000 0.0000 34776.3844 -155170.1574 301.5988 -189946.5418 -155079.4731 300.1055 -25.1779 6.8320 562043.5932 -2.7212 -2.6550 PRESSURE: 6180000 108.49 43.0413 -26.0455 43.0415 -45.6878 46.2214 -26.0457 46.2214 17.7167 GPRESSURE: 6180000 184.992 83.6263 0.25965 140.902 13.4792 89.3015 -74.1133 81.4586 -17.907 PRESSAVG: 6180000 0.205797 15.7058 -10.1856 15.7058 -11.9721 -32.518 -10.1856 -32.518 10.0944 GPRESSAVG: 6180000 0.394716 15.7705 -10.0271 15.3437 -12.0187 -32.5409 -10.327 -32.4947 10.1066 TIMING: 6180000 CPU: 16173.5, 0.00257447/step Wall: 16173.5, 0.00257447/step, 2.7318 hours remaining, 210.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6180000 611.3174 1733.8212 1717.6630 113.9593 -212038.6802 18233.1155 0.0000 0.0000 34505.9564 -155122.8475 299.2535 -189628.8039 -155034.9619 299.6699 26.8396 60.1881 561413.9817 -0.5573 -0.5058 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6180000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6180000 WRITING COORDINATES TO RESTART FILE AT STEP 6180000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6180000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 16177.5 LDB: ============== END OF LOAD BALANCING =============== 16177.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16177.5 LDB: ============= START OF LOAD BALANCING ============== 16177.8 LDB: Largest compute 5794 load 0.020276 is 17.0% of average load 0.119594 LDB: Average compute 0.001351 is 1.1% of average load 0.119594 LDB: TIME 16177.8 LOAD: AVG 0.119594 MAX 0.160942 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.613 MB LDB: TIME 16177.8 LOAD: AVG 0.119594 MAX 0.160942 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.617 MB LDB: TIME 16177.8 LOAD: AVG 0.119594 MAX 0.160942 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.617 MB LDB: ============== END OF LOAD BALANCING =============== 16177.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16177.8 PRESSURE: 6181000 137.678 44.0262 -78.0276 44.025 -101.589 57.3852 -78.0276 57.3867 -166.84 GPRESSURE: 6181000 191.959 -39.4129 -133.842 88.6119 -119.185 75.2806 -65.3712 27.2871 -103.071 PRESSAVG: 6181000 13.4308 2.08701 -7.40779 2.08704 19.5252 -26.6717 -7.40777 -26.6717 -15.364 GPRESSAVG: 6181000 13.5953 1.98297 -7.082 2.09867 19.4284 -26.7836 -7.76993 -27.1143 -14.9852 TIMING: 6181000 CPU: 16176.2, 0.00265675/step Wall: 16176.2, 0.00265675/step, 2.81837 hours remaining, 208.164062 MB of memory in use. ENERGY: 6181000 605.2977 1812.2895 1706.8863 102.2806 -212082.1015 18154.0360 0.0000 0.0000 34652.4334 -155048.8782 300.5239 -189701.3115 -154959.9909 299.5988 -43.5835 -10.0989 561445.1042 5.8640 6.0128 PRESSURE: 6182000 201.334 158.841 8.15965 158.842 -10.2151 32.1681 8.15987 32.1673 367.951 GPRESSURE: 6182000 223.777 220.665 74.7279 64.6798 33.5664 36.5802 -92.6038 -13.8973 380.108 PRESSAVG: 6182000 -21.3386 21.8098 21.2947 21.8098 31.254 -7.4759 21.2948 -7.47588 9.48813 GPRESSAVG: 6182000 -21.3857 21.9036 21.3856 21.6712 31.3536 -7.78219 21.4851 -7.10568 9.42594 TIMING: 6182000 CPU: 16178.7, 0.00256524/step Wall: 16178.7, 0.00256524/step, 2.72057 hours remaining, 208.230469 MB of memory in use. ENERGY: 6182000 612.4225 1749.1169 1746.0811 100.8314 -213040.5313 18675.8148 0.0000 0.0000 34525.0066 -155631.2580 299.4188 -190156.2646 -155537.2183 299.2395 186.3569 212.4838 561930.7440 6.4678 6.4646 PRESSURE: 6183000 -179.852 21.528 102.68 21.527 -2.32253 89.2088 102.681 89.2069 -321.459 GPRESSURE: 6183000 -149.034 65.7725 148.437 82.3627 28.5545 33.9783 169.713 67.725 -295.93 PRESSAVG: 6183000 -15.8996 -17.9107 13.9853 -17.9107 13.6816 23.7497 13.9854 23.7497 -16.574 GPRESSAVG: 6183000 -16.2398 -18.2939 13.3937 -17.5943 13.527 23.6608 14.4375 23.8601 -16.4495 TIMING: 6183000 CPU: 16181.3, 0.00256451/step Wall: 16181.3, 0.00256451/step, 2.71909 hours remaining, 208.230469 MB of memory in use. ENERGY: 6183000 627.0452 1825.0630 1708.6455 90.1808 -212285.7519 18083.5313 0.0000 0.0000 34409.5565 -155541.7296 298.4175 -189951.2861 -155446.2985 298.4383 -167.8777 -138.8031 562529.8460 -6.2640 -6.3874 PRESSURE: 6184000 101.506 -67.71 24.532 -67.7091 7.03342 119.87 24.5329 119.871 50.8713 GPRESSURE: 6184000 118.647 -26.8667 39.222 -99.3489 79.3433 -56.7061 38.1088 194.745 66.2894 PRESSAVG: 6184000 -4.18614 -41.2417 -0.94693 -41.2417 -0.476452 -18.3619 -0.946936 -18.3619 -5.40638 GPRESSAVG: 6184000 -4.44478 -40.6891 -0.706688 -41.6699 -0.147806 -18.2824 -1.01674 -18.3403 -5.49134 TIMING: 6184000 CPU: 16183.9, 0.00256869/step Wall: 16183.9, 0.00256869/step, 2.72281 hours remaining, 208.230469 MB of memory in use. ENERGY: 6184000 592.9623 1799.0790 1735.6082 93.3506 -212691.8506 18571.9826 0.0000 0.0000 34277.0450 -155621.8229 297.2683 -189898.8679 -155530.2000 298.8547 53.1369 88.0933 562108.3087 -3.3563 -3.3613 LDB: ============= START OF LOAD BALANCING ============== 16187.8 LDB: ============== END OF LOAD BALANCING =============== 16187.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16187.8 LDB: ============= START OF LOAD BALANCING ============== 16188.1 LDB: Largest compute 5826 load 0.019725 is 16.5% of average load 0.119629 LDB: Average compute 0.001354 is 1.1% of average load 0.119629 LDB: TIME 16188.1 LOAD: AVG 0.119629 MAX 0.162304 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.898 MB LDB: TIME 16188.1 LOAD: AVG 0.119629 MAX 0.162304 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.102 MB LDB: TIME 16188.1 LOAD: AVG 0.119629 MAX 0.162304 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.102 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16188.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16188.1 PRESSURE: 6185000 -15.3777 26.6691 -51.4582 26.6694 128.593 -50.291 -51.458 -50.29 8.54563 GPRESSURE: 6185000 29.0949 23.5419 -51.3423 23.8903 197.297 -13.474 -24.7325 -101.561 -18.0995 PRESSAVG: 6185000 14.3417 4.00559 43.5027 4.00561 -24.0353 15.5015 43.5028 15.5016 2.87621 GPRESSAVG: 6185000 14.684 3.43018 43.319 4.63739 -24.5029 15.3438 43.2806 15.7959 2.84101 TIMING: 6185000 CPU: 16186.5, 0.00258353/step Wall: 16186.5, 0.00258353/step, 2.73782 hours remaining, 209.664062 MB of memory in use. ENERGY: 6185000 607.5640 1809.3408 1708.0422 86.7135 -212984.6282 18475.1321 0.0000 0.0000 34411.1908 -155886.6447 298.4317 -190297.8356 -155788.1792 298.4738 40.5868 69.4308 559500.3561 -2.2725 -2.3260 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6185000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6185000 WRITING COORDINATES TO RESTART FILE AT STEP 6185000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6185000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6186000 -226.496 109.658 -53.9682 109.657 -118.29 15.2537 -53.9675 15.2554 -130.498 GPRESSURE: 6186000 -185.042 17.9723 -26.7066 206.881 -75.6637 36.8536 -35.1407 -36.3202 -114.792 PRESSAVG: 6186000 -9.30707 -4.02101 13.3463 -4.02101 -13.6969 4.94486 13.3464 4.94485 41.9775 GPRESSAVG: 6186000 -9.36977 -3.76667 13.7754 -4.20356 -13.6199 5.39538 13.6885 4.67012 42.1564 TIMING: 6186000 CPU: 16189, 0.00258577/step Wall: 16189, 0.00258577/step, 2.73948 hours remaining, 209.867188 MB of memory in use. ENERGY: 6186000 602.7031 1812.6328 1705.2246 101.9917 -212562.8183 18079.5428 0.0000 0.0000 34251.6401 -156009.0831 297.0480 -190260.7233 -155906.8547 297.5353 -158.4279 -125.1661 562386.2618 6.3245 6.3889 PRESSURE: 6187000 120.282 -47.4134 -55.2354 -47.4134 76.885 -120.027 -55.2361 -120.026 50.4033 GPRESSURE: 6187000 148.203 -151.007 20.2471 -58.5969 150.004 -75.3654 -70.3878 -131.649 51.6352 PRESSAVG: 6187000 -18.0992 13.6975 -9.35648 13.6975 9.39195 11.7376 -9.35646 11.7375 12.5954 GPRESSAVG: 6187000 -18.1311 13.9488 -9.72259 13.5482 9.53878 11.666 -9.11681 11.6289 12.4949 TIMING: 6187000 CPU: 16191.6, 0.00255368/step Wall: 16191.6, 0.00255368/step, 2.70477 hours remaining, 209.867188 MB of memory in use. ENERGY: 6187000 589.6050 1767.7108 1705.4448 109.9964 -212729.3239 18403.4553 0.0000 0.0000 34074.0933 -156079.0184 295.5082 -190153.1117 -155986.4129 297.5242 82.5235 116.6141 559635.8044 1.2961 1.3009 PRESSURE: 6188000 -321.457 -106.622 56.8632 -106.622 -32.2011 -24.5116 56.8631 -24.5126 57.8502 GPRESSURE: 6188000 -277.337 -147.066 28.8886 -72.7846 -11.5895 19.9248 26.2858 -142.269 101.434 PRESSAVG: 6188000 2.50857 -14.8694 27.5251 -14.8693 -16.0589 -13.5866 27.5251 -13.5866 17.6311 GPRESSAVG: 6188000 2.5474 -15.1481 27.5003 -14.6576 -16.1736 -13.9204 27.393 -13.083 17.6965 TIMING: 6188000 CPU: 16194.2, 0.00256097/step Wall: 16194.2, 0.00256097/step, 2.71178 hours remaining, 209.867188 MB of memory in use. ENERGY: 6188000 612.5300 1739.5380 1732.1958 94.1403 -212632.1191 18313.5135 0.0000 0.0000 34382.5194 -155757.6821 298.1830 -190140.2016 -155656.1425 297.4988 -98.6026 -62.4973 561244.7920 1.3602 1.3568 LDB: ============= START OF LOAD BALANCING ============== 16198.1 LDB: ============== END OF LOAD BALANCING =============== 16198.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16198.1 LDB: ============= START OF LOAD BALANCING ============== 16198.3 LDB: Largest compute 5794 load 0.020061 is 16.8% of average load 0.119607 LDB: Average compute 0.001354 is 1.1% of average load 0.119607 LDB: TIME 16198.3 LOAD: AVG 0.119607 MAX 0.162126 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.523 MB LDB: TIME 16198.3 LOAD: AVG 0.119607 MAX 0.162126 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.602 MB LDB: TIME 16198.3 LOAD: AVG 0.119607 MAX 0.162126 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.602 MB LDB: ============== END OF LOAD BALANCING =============== 16198.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16198.4 PRESSURE: 6189000 88.4068 -113.786 -155.178 -113.785 -27.1825 -171.024 -155.178 -171.023 -62.4888 GPRESSURE: 6189000 78.9413 -229.234 -142.956 -5.59078 38.1998 -132.096 -154.288 -214.127 -19.7175 PRESSAVG: 6189000 6.34163 -10.9416 -36.6158 -10.9417 -32.0772 14.8237 -36.6158 14.8237 8.66662 GPRESSAVG: 6189000 6.20854 -11.203 -36.455 -10.8947 -31.759 14.908 -36.9633 14.352 8.38121 TIMING: 6189000 CPU: 16196.7, 0.00259098/step Wall: 16196.7, 0.00259098/step, 2.74285 hours remaining, 208.128906 MB of memory in use. ENERGY: 6189000 598.3158 1779.6072 1721.9925 91.6621 -212438.5947 18371.8537 0.0000 0.0000 34432.7399 -155442.4234 298.6186 -189875.1633 -155347.3744 298.2041 -0.4215 32.4745 563062.6139 -5.6897 -5.7231 PRESSURE: 6190000 -212.782 89.7833 32.0432 89.7831 -95.8741 121.696 32.0427 121.697 -64.6809 GPRESSURE: 6190000 -175.228 108.35 11.0446 39.0614 -71.2785 144.088 96.8361 129.762 -26.3651 PRESSAVG: 6190000 20.9548 10.0899 -12.7187 10.0899 6.98498 18.9983 -12.7187 18.9983 -17.8521 GPRESSAVG: 6190000 20.8049 10.7542 -12.3481 9.45112 6.89826 19.2227 -12.9849 18.7155 -17.7986 TIMING: 6190000 CPU: 16199.3, 0.0025648/step Wall: 16199.3, 0.0025648/step, 2.71442 hours remaining, 208.128906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6190000 606.4658 1827.9910 1717.2839 97.7816 -212530.1858 18258.4745 0.0000 0.0000 34512.2294 -155509.9597 299.3080 -190022.1891 -155418.4833 299.5013 -124.4456 -90.9573 561171.3421 3.3626 3.3015 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6190000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6190000 WRITING COORDINATES TO RESTART FILE AT STEP 6190000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6190000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6191000 -282.151 -218.632 -104.249 -218.632 -233.757 -2.67527 -104.25 -2.67482 9.44219 GPRESSURE: 6191000 -238.739 -161.824 -35.0244 -151.06 -219.405 -3.15064 -140.246 -47.3864 47.4843 PRESSAVG: 6191000 11.2121 -29.1426 -10.5106 -29.1426 -33.447 -18.9917 -10.5106 -18.9917 21.1418 GPRESSAVG: 6191000 11.3327 -29.5033 -11.1487 -28.7054 -33.6954 -19.38 -10.2196 -18.7846 21.2252 TIMING: 6191000 CPU: 16201.9, 0.0026216/step Wall: 16201.9, 0.0026216/step, 2.77379 hours remaining, 208.128906 MB of memory in use. ENERGY: 6191000 569.3856 1800.5906 1716.5306 114.4280 -212155.6094 18110.9011 0.0000 0.0000 34489.3074 -155354.4660 299.1092 -189843.7735 -155259.9504 299.3101 -168.8220 -136.8867 563328.2257 -0.3644 -0.3791 PRESSURE: 6192000 120.168 119.013 24.5606 119.014 -7.42832 37.792 24.5595 37.7915 -12.7001 GPRESSURE: 6192000 153.041 132.349 -22.5144 142.061 27.0133 86.9519 74.3327 27.1854 1.30045 PRESSAVG: 6192000 18.023 21.1273 18.5933 21.1274 -8.81952 -5.77795 18.5933 -5.77797 11.0204 GPRESSAVG: 6192000 17.9485 21.217 19.0261 21.5312 -8.72515 -5.03946 18.6472 -5.82996 11.0322 TIMING: 6192000 CPU: 16204.5, 0.00257571/step Wall: 16204.5, 0.00257571/step, 2.72453 hours remaining, 208.128906 MB of memory in use. ENERGY: 6192000 612.9685 1723.1134 1727.0581 95.8242 -212380.7485 18261.9425 0.0000 0.0000 34596.1763 -155363.6655 300.0360 -189959.8419 -155267.4538 299.3956 33.3464 60.4517 561463.4425 6.7413 6.7518 LDB: ============= START OF LOAD BALANCING ============== 16208.4 LDB: ============== END OF LOAD BALANCING =============== 16208.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16208.4 LDB: ============= START OF LOAD BALANCING ============== 16208.7 LDB: Largest compute 5794 load 0.019420 is 16.2% of average load 0.119602 LDB: Average compute 0.001353 is 1.1% of average load 0.119602 LDB: TIME 16208.7 LOAD: AVG 0.119602 MAX 0.16044 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.586 MB LDB: TIME 16208.7 LOAD: AVG 0.119602 MAX 0.16044 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.656 MB LDB: TIME 16208.7 LOAD: AVG 0.119602 MAX 0.16044 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.656 MB LDB: ============== END OF LOAD BALANCING =============== 16208.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16208.7 PRESSURE: 6193000 3.4766 120.282 56.2198 120.281 -99.5395 -12.681 56.2191 -12.6811 -164.988 GPRESSURE: 6193000 -16.4017 67.2882 63.0136 122.917 -21.411 -107.757 31.0741 36.1821 -116.486 PRESSAVG: 6193000 8.15588 7.31548 0.81956 7.31552 -21.7624 -1.60901 0.819549 -1.60909 19.2043 GPRESSAVG: 6193000 8.34534 7.34084 0.146051 7.07402 -21.7663 -1.95937 1.20155 -1.7788 18.9814 TIMING: 6193000 CPU: 16207.1, 0.00258049/step Wall: 16207.1, 0.00258049/step, 2.72887 hours remaining, 208.273438 MB of memory in use. ENERGY: 6193000 595.1432 1796.8110 1726.1161 102.5444 -212166.5446 18087.7715 0.0000 0.0000 34431.8105 -155426.3478 298.6105 -189858.1583 -155330.6920 298.8729 -87.0171 -51.4329 562169.4878 1.8659 1.8535 PRESSURE: 6194000 -109.468 -24.8211 22.7256 -24.8214 65.0677 125.838 22.7262 125.837 62.7864 GPRESSURE: 6194000 -55.1151 -16.0833 146.474 29.9484 136.593 114.159 -29.2643 70.5193 30.4039 PRESSAVG: 6194000 -0.291984 18.4914 19.9607 18.4914 -15.3884 7.32432 19.9608 7.3243 12.2086 GPRESSAVG: 6194000 -0.277516 18.4943 20.6296 18.6327 -15.4303 7.374 19.7106 7.01428 12.3176 TIMING: 6194000 CPU: 16209.7, 0.00256655/step Wall: 16209.7, 0.00256655/step, 2.71342 hours remaining, 208.273438 MB of memory in use. ENERGY: 6194000 613.3679 1785.7935 1756.0087 104.4761 -212429.0708 18342.9947 0.0000 0.0000 34365.6311 -155460.7987 298.0366 -189826.4298 -155366.5788 298.8903 6.1287 37.2940 562616.6258 -1.1573 -1.1301 PRESSURE: 6195000 -305.336 -9.63465 -38.487 -9.63491 -329.48 28.6913 -38.4867 28.6908 -184.5 GPRESSURE: 6195000 -269.961 -25.7314 -112.007 -7.1825 -307.073 56.9776 -63.5151 -43.5673 -143.222 PRESSAVG: 6195000 -40.8648 -2.0208 -8.92035 -2.0208 10.3878 2.94749 -8.92038 2.9475 28.163 GPRESSAVG: 6195000 -41.1809 -1.86572 -9.38341 -1.72949 10.333 2.98619 -8.81665 2.83421 28.4243 TIMING: 6195000 CPU: 16212.2, 0.00256366/step Wall: 16212.2, 0.00256366/step, 2.70965 hours remaining, 208.273438 MB of memory in use. ENERGY: 6195000 615.1719 1802.5315 1741.1267 102.4035 -212330.6106 17939.1592 0.0000 0.0000 34233.6496 -155896.5683 296.8920 -190130.2178 -155797.7319 297.9897 -273.1052 -240.0850 561090.9633 -0.7713 -0.8079 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6195000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6195000 WRITING COORDINATES TO RESTART FILE AT STEP 6195000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6195000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6196000 -245.472 298.277 47.9037 298.278 43.1193 139.016 47.9029 139.016 -9.48339 GPRESSURE: 6196000 -238.267 220.409 11.679 249.738 102.692 188.735 46.7197 55.5541 7.78526 PRESSAVG: 6196000 -9.52925 -12.2597 -37.1489 -12.2596 10.9501 -10.979 -37.1489 -10.979 11.1243 GPRESSAVG: 6196000 -9.52605 -12.643 -36.8946 -12.4656 10.9136 -11.312 -37.3235 -10.735 10.84 TIMING: 6196000 CPU: 16214.8, 0.00260984/step Wall: 16214.8, 0.00260984/step, 2.75774 hours remaining, 208.273438 MB of memory in use. ENERGY: 6196000 618.6962 1909.2665 1704.2897 100.6833 -212768.9519 18342.3166 0.0000 0.0000 34373.4176 -155720.2822 298.1041 -190093.6997 -155630.4265 297.8087 -70.6121 -42.5966 560104.0317 4.1817 4.0758 LDB: ============= START OF LOAD BALANCING ============== 16218.7 LDB: ============== END OF LOAD BALANCING =============== 16218.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16218.7 LDB: ============= START OF LOAD BALANCING ============== 16219 LDB: Largest compute 5785 load 0.020033 is 16.7% of average load 0.119691 LDB: Average compute 0.001350 is 1.1% of average load 0.119691 LDB: TIME 16219 LOAD: AVG 0.119691 MAX 0.163061 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.02 MB LDB: TIME 16219 LOAD: AVG 0.119691 MAX 0.163061 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.02 MB LDB: TIME 16219 LOAD: AVG 0.119691 MAX 0.163061 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.02 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16219 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16219 PRESSURE: 6197000 8.78009 -117.33 -88.1164 -117.33 -32.0924 145.816 -88.1159 145.815 -234.663 GPRESSURE: 6197000 -7.80944 -130.244 29.4399 -64.4192 36.7883 131.493 -161.786 128.112 -185.712 PRESSAVG: 6197000 3.44279 10.502 -21.631 10.502 -18.2078 -3.51445 -21.631 -3.51445 1.4817 GPRESSAVG: 6197000 3.58061 10.4246 -21.3037 10.6444 -18.461 -3.03096 -21.931 -3.50315 1.56752 TIMING: 6197000 CPU: 16217.4, 0.00257615/step Wall: 16217.4, 0.00257615/step, 2.72141 hours remaining, 208.082031 MB of memory in use. ENERGY: 6197000 578.6903 1812.7607 1705.8161 98.9188 -212770.0734 18353.1302 0.0000 0.0000 34260.6472 -155960.1101 297.1261 -190220.7573 -155861.5865 297.9647 -85.9916 -52.2445 561881.2276 -4.4278 -4.4376 PRESSURE: 6198000 -138.358 32.8616 246.553 32.8622 -355.812 -119.239 246.553 -119.237 -132.107 GPRESSURE: 6198000 -113.61 -9.15217 199.507 108.689 -356.476 -77.6492 334.895 -98.0244 -67.8785 PRESSAVG: 6198000 9.31179 -10.062 -8.91914 -10.0621 -8.8961 11.7806 -8.91914 11.7806 3.34136 GPRESSAVG: 6198000 9.03969 -9.90968 -9.24801 -10.2479 -8.99522 11.9019 -8.75931 11.7666 3.37536 TIMING: 6198000 CPU: 16220, 0.00257402/step Wall: 16220, 0.00257402/step, 2.71846 hours remaining, 208.285156 MB of memory in use. ENERGY: 6198000 614.7434 1780.1327 1696.7173 105.9152 -212352.6261 18092.2278 0.0000 0.0000 34453.9783 -155608.9114 298.8028 -190062.8897 -155517.3794 298.2516 -208.7593 -179.3215 563396.8787 1.2523 1.1399 PRESSURE: 6199000 -111.764 -37.2203 52.7311 -37.2208 -69.2598 66.0369 52.7297 66.0368 -75.1655 GPRESSURE: 6199000 -115.324 -91.3744 98.1835 -62.5515 -52.938 159.822 73.787 -33.7392 10.3332 PRESSAVG: 6199000 5.50915 -15.0058 6.63179 -15.0058 -9.26011 -0.502076 6.63181 -0.502076 12.8953 GPRESSAVG: 6199000 5.74966 -14.7906 6.94264 -15.2772 -9.52782 -0.524194 6.76959 -0.352362 12.7817 TIMING: 6199000 CPU: 16222.5, 0.00256098/step Wall: 16222.5, 0.00256098/step, 2.70397 hours remaining, 208.285156 MB of memory in use. ENERGY: 6199000 629.2375 1791.7581 1719.5147 102.6337 -212591.3235 18282.5940 0.0000 0.0000 34591.7660 -155473.8194 299.9977 -190065.5854 -155376.2886 298.8914 -85.3963 -52.6430 560929.2544 3.0481 3.0012 PRESSURE: 6200000 -41.4696 -196.408 -37.1704 -196.409 73.0339 -161.526 -37.1712 -161.526 172.573 GPRESSURE: 6200000 -59.5036 -229.069 36.3683 -144.963 146.152 -130.536 -94.2546 -163.221 205.863 PRESSAVG: 6200000 -13.6134 -24.089 -16.0994 -24.089 12.0925 26.1386 -16.0994 26.1386 5.26259 GPRESSAVG: 6200000 -14.0843 -24.6939 -16.0148 -23.7604 12.4408 26.0053 -15.8494 26.1317 5.09212 TIMING: 6200000 CPU: 16225.1, 0.00256966/step Wall: 16225.1, 0.00256966/step, 2.71242 hours remaining, 208.285156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6200000 582.7357 1817.3918 1712.1009 99.8391 -212084.4898 18040.9847 0.0000 0.0000 34368.6528 -155462.7847 298.0628 -189831.4376 -155372.1200 299.2307 68.0459 97.5036 559374.6759 1.2472 1.1495 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6200000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6200000 WRITING COORDINATES TO RESTART FILE AT STEP 6200000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6200000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 16229.1 LDB: ============== END OF LOAD BALANCING =============== 16229.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16229.1 LDB: ============= START OF LOAD BALANCING ============== 16229.3 LDB: Largest compute 5794 load 0.020218 is 16.9% of average load 0.119584 LDB: Average compute 0.001347 is 1.1% of average load 0.119584 LDB: TIME 16229.3 LOAD: AVG 0.119584 MAX 0.163075 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.07 MB LDB: TIME 16229.3 LOAD: AVG 0.119584 MAX 0.163075 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.273 MB LDB: TIME 16229.3 LOAD: AVG 0.119584 MAX 0.163075 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.273 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16229.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16229.3 PRESSURE: 6201000 -204.781 100.168 -95.3214 100.168 71.1575 50.0323 -95.3209 50.0322 -224.222 GPRESSURE: 6201000 -177.485 160.456 49.5756 48.5233 117.452 69.3755 -91.6227 48.79 -185.56 PRESSAVG: 6201000 -5.28795 -31.6217 2.45013 -31.6218 -23.5106 -15.0429 2.4501 -15.0429 31.1034 GPRESSAVG: 6201000 -5.0558 -31.0258 2.40513 -31.7 -23.7885 -15.1319 2.1551 -14.7373 31.3477 TIMING: 6201000 CPU: 16227.7, 0.00260711/step Wall: 16227.7, 0.00260711/step, 2.75122 hours remaining, 208.257812 MB of memory in use. ENERGY: 6201000 587.3195 1787.0691 1738.1671 108.5953 -211915.2435 18180.5815 0.0000 0.0000 34453.8007 -155059.7103 298.8012 -189513.5109 -154964.6961 299.7582 -119.2819 -81.8647 563425.2769 0.7683 0.8344 PRESSURE: 6202000 -113.108 -15.908 -139.596 -15.9072 -4.57676 -82.8199 -139.596 -82.8215 -288.351 GPRESSURE: 6202000 -52.6185 59.9401 -181.958 6.16812 -2.92383 -62.9611 -191.711 -118.415 -267.36 PRESSAVG: 6202000 9.87879 8.30952 12.9041 8.30952 -14.9501 -20.2287 12.9041 -20.2287 23.7921 GPRESSAVG: 6202000 9.94023 8.24991 12.8167 8.46009 -14.9312 -20.0988 13.167 -20.8688 23.4422 TIMING: 6202000 CPU: 16230.3, 0.00256521/step Wall: 16230.3, 0.00256521/step, 2.7063 hours remaining, 208.460938 MB of memory in use. ENERGY: 6202000 640.9919 1797.0292 1691.5738 98.2400 -211651.1118 18048.9660 0.0000 0.0000 34585.2453 -154789.0656 299.9412 -189374.3109 -154701.7991 300.7465 -135.3453 -107.6340 562302.5514 6.2403 6.1504 PRESSURE: 6203000 -116.222 53.8067 -193.744 53.8066 -135.811 7.66023 -193.744 7.66187 152.269 GPRESSURE: 6203000 -45.8767 103.736 -237.678 41.317 -156.637 -21.6791 -178.295 35.3242 196.865 PRESSAVG: 6203000 -15.1042 27.9728 -30.0633 27.9728 4.38739 -10.4716 -30.0634 -10.4716 25.2184 GPRESSAVG: 6203000 -14.9731 27.4569 -30.204 27.9883 4.43283 -10.7013 -30.5196 -10.0653 25.1289 TIMING: 6203000 CPU: 16232.8, 0.00256439/step Wall: 16232.8, 0.00256439/step, 2.70472 hours remaining, 208.460938 MB of memory in use. ENERGY: 6203000 600.3305 1796.5836 1690.7082 111.1715 -212341.3547 18225.5116 0.0000 0.0000 34551.7092 -155365.3402 299.6503 -189917.0494 -155263.3347 299.8837 -33.2545 -1.8830 562816.7814 4.8339 4.8629 PRESSURE: 6204000 -380.91 94.9226 38.6168 94.9225 -138.803 -30.2417 38.6166 -30.2411 -401.037 GPRESSURE: 6204000 -325.294 81.9282 -62.3502 -25.5629 -142.045 -60.9118 38.8601 33.5494 -357.243 PRESSAVG: 6204000 39.6927 -64.2308 6.07246 -64.2308 -8.175 -1.52379 6.07246 -1.52382 -29.2679 GPRESSAVG: 6204000 39.7623 -63.837 6.22449 -64.7303 -8.26659 -1.29414 5.98325 -1.33576 -29.1851 TIMING: 6204000 CPU: 16235.4, 0.00256702/step Wall: 16235.4, 0.00256702/step, 2.70678 hours remaining, 208.460938 MB of memory in use. ENERGY: 6204000 599.4594 1760.4145 1745.8532 98.2309 -212117.7093 17876.4133 0.0000 0.0000 34347.2112 -155690.1269 297.8768 -190037.3380 -155591.1905 298.6040 -306.9167 -274.8604 563744.7177 0.7499 0.7702 LDB: ============= START OF LOAD BALANCING ============== 16239.3 LDB: ============== END OF LOAD BALANCING =============== 16239.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16239.3 LDB: ============= START OF LOAD BALANCING ============== 16239.6 LDB: Largest compute 5794 load 0.020539 is 17.2% of average load 0.119534 LDB: Average compute 0.001343 is 1.1% of average load 0.119534 LDB: TIME 16239.6 LOAD: AVG 0.119534 MAX 0.161769 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 210.062 MB LDB: TIME 16239.6 LOAD: AVG 0.119534 MAX 0.161769 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.062 MB LDB: TIME 16239.6 LOAD: AVG 0.119534 MAX 0.161769 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.062 MB LDB: ============== END OF LOAD BALANCING =============== 16239.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16239.6 PRESSURE: 6205000 160.623 111.359 -60.864 111.359 7.39537 -37.6823 -60.8624 -37.6831 -172.54 GPRESSURE: 6205000 123.225 68.5057 -68.3011 104.503 107.311 28.6202 -77.4812 -46.9141 -139.56 PRESSAVG: 6205000 8.87989 -6.00807 -24.2503 -6.00803 -23.5599 15.7444 -24.2503 15.7444 19.29 GPRESSAVG: 6205000 8.65021 -5.8402 -24.7039 -5.4687 -23.4312 15.8055 -23.8006 15.6169 19.4304 TIMING: 6205000 CPU: 16238, 0.0025797/step Wall: 16238, 0.0025797/step, 2.71943 hours remaining, 208.125000 MB of memory in use. ENERGY: 6205000 609.5614 1754.8962 1715.5989 97.9436 -212438.6188 18399.5976 0.0000 0.0000 34209.1312 -155651.8899 296.6793 -189861.0211 -155559.9355 298.1774 -1.5074 30.3253 563781.0839 1.5367 1.5498 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6205000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6205000 WRITING COORDINATES TO RESTART FILE AT STEP 6205000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6205000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6206000 135.095 86.6708 -9.1604 86.6707 -198.155 32.7173 -9.16035 32.7179 -47.6687 GPRESSURE: 6206000 166.404 -19.5509 -0.409453 101.317 -159.036 115.838 -53.5312 23.7742 -27.2059 PRESSAVG: 6206000 42.604 15.1556 -0.513198 15.1556 -36.9212 8.85583 -0.513182 8.85584 -0.254788 GPRESSAVG: 6206000 42.8203 15.0739 -0.156085 14.8807 -36.9821 8.65373 -0.92729 8.68029 -0.252741 TIMING: 6206000 CPU: 16240.9, 0.00289479/step Wall: 16240.9, 0.00289479/step, 3.05079 hours remaining, 208.453125 MB of memory in use. ENERGY: 6206000 607.0389 1812.3812 1683.8776 94.1475 -213146.0001 18471.7691 0.0000 0.0000 34431.1491 -156045.6367 298.6048 -190476.7858 -155951.2173 297.0800 -36.9098 -6.6124 561777.2296 1.8094 1.8618 PRESSURE: 6207000 86.9159 -4.08863 65.7445 -4.08944 -243.259 -104.167 65.7429 -104.168 77.92 GPRESSURE: 6207000 155.518 33.3895 97.9066 -37.9216 -190.22 -137.549 7.68199 -94.1871 62.3907 PRESSAVG: 6207000 43.3735 17.2897 21.4551 17.2897 -10.4182 -11.8062 21.4551 -11.8061 -24.0122 GPRESSAVG: 6207000 43.1518 17.5932 21.7209 16.8352 -10.2168 -12.1312 21.7422 -12.0564 -23.8364 TIMING: 6207000 CPU: 16243.5, 0.00257092/step Wall: 16243.5, 0.00257092/step, 2.70875 hours remaining, 208.453125 MB of memory in use. ENERGY: 6207000 574.4540 1782.0650 1731.1664 92.3876 -212616.5611 18264.2517 0.0000 0.0000 34591.5346 -155580.7020 299.9957 -190172.2365 -155475.9372 297.9496 -26.1410 9.2295 562695.3337 2.9810 3.0329 PRESSURE: 6208000 -168.598 -46.1474 -2.95142 -46.1454 -103.568 -22.2116 -2.95247 -22.2101 -478.953 GPRESSURE: 6208000 -160.463 -49.3728 -77.3229 -92.7198 -38.1647 -52.6678 52.6155 -55.2096 -441.794 PRESSAVG: 6208000 -6.55819 7.20897 -8.93651 7.20898 2.6972 12.5922 -8.93649 12.5922 0.799141 GPRESSAVG: 6208000 -6.55161 7.23111 -9.27382 7.34991 2.9307 13.0898 -9.10703 12.4498 0.663937 TIMING: 6208000 CPU: 16246, 0.00256143/step Wall: 16246, 0.00256143/step, 2.69804 hours remaining, 208.453125 MB of memory in use. ENERGY: 6208000 600.9026 1770.3372 1732.3783 92.3526 -211899.7329 17894.2831 0.0000 0.0000 34560.1348 -155249.3444 299.7234 -189809.4792 -155154.7580 299.6326 -250.3729 -213.4741 562430.0476 -1.0206 -0.9857 LDB: ============= START OF LOAD BALANCING ============== 16249.9 LDB: ============== END OF LOAD BALANCING =============== 16249.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16249.9 LDB: ============= START OF LOAD BALANCING ============== 16250.2 LDB: Largest compute 5794 load 0.019682 is 16.5% of average load 0.119613 LDB: Average compute 0.001339 is 1.1% of average load 0.119613 LDB: TIME 16250.2 LOAD: AVG 0.119613 MAX 0.161762 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.898 MB LDB: TIME 16250.2 LOAD: AVG 0.119613 MAX 0.161762 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.965 MB LDB: TIME 16250.2 LOAD: AVG 0.119613 MAX 0.161762 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.965 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16250.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16250.2 PRESSURE: 6209000 -126.286 206.04 -45.0383 206.04 -154.205 188.066 -45.0385 188.067 -263.625 GPRESSURE: 6209000 -128.961 181.267 -8.52174 244.303 -103.218 185.695 -99.9036 235.15 -205.239 PRESSAVG: 6209000 -1.96652 -2.014 -39.7132 -2.01402 -10.7949 18.9033 -39.7132 18.9033 3.29342 GPRESSAVG: 6209000 -1.88827 -1.34549 -39.1902 -2.24102 -10.9113 18.7991 -39.6213 19.3612 3.15471 TIMING: 6209000 CPU: 16248.6, 0.0025731/step Wall: 16248.6, 0.0025731/step, 2.70961 hours remaining, 209.304688 MB of memory in use. ENERGY: 6209000 620.2418 1812.8954 1711.8431 97.5997 -212020.5656 17940.2388 0.0000 0.0000 34482.7390 -155355.0079 299.0522 -189837.7469 -155268.5125 299.3757 -181.3717 -145.8061 562488.4619 -3.1560 -3.2149 PRESSURE: 6210000 -196.318 20.2492 158.176 20.2483 -64.2298 -36.0916 158.177 -36.0906 -201.521 GPRESSURE: 6210000 -109.444 9.50073 126.381 3.65908 0.549033 72.7698 94.433 -69.0453 -257.396 PRESSAVG: 6210000 4.80254 5.94263 28.6626 5.94258 -6.56294 -9.72635 28.6626 -9.72632 5.52125 GPRESSAVG: 6210000 4.84846 5.27473 28.9582 6.11542 -6.76641 -9.66847 28.2548 -10.1335 5.67932 TIMING: 6210000 CPU: 16251.2, 0.00256769/step Wall: 16251.2, 0.00256769/step, 2.70321 hours remaining, 209.375000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6210000 565.0181 1806.6350 1730.2652 111.1605 -212069.2266 17832.4331 0.0000 0.0000 34747.6531 -155276.0618 301.3497 -190023.7149 -155188.0227 299.2912 -154.0228 -122.0968 563041.4059 1.2536 1.2538 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6210000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6210000 WRITING COORDINATES TO RESTART FILE AT STEP 6210000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6210000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6211000 246.856 50.3565 3.68676 50.3548 -116.688 -42.5361 3.68772 -42.5364 232.921 GPRESSURE: 6211000 313.229 73.1438 -19.706 29.0974 -88.441 15.9857 -7.78506 6.54542 233.087 PRESSAVG: 6211000 -13.1478 11.8302 12.9646 11.8302 32.1284 0.0678783 12.9646 0.0678694 -22.1588 GPRESSAVG: 6211000 -13.0258 12.2474 12.9549 11.8164 32.2035 -0.0518112 12.9663 0.0132339 -22.3294 TIMING: 6211000 CPU: 16253.8, 0.00262017/step Wall: 16253.8, 0.00262017/step, 2.75773 hours remaining, 209.375000 MB of memory in use. ENERGY: 6211000 604.2789 1816.2037 1714.3923 101.0073 -212403.6150 18429.5974 0.0000 0.0000 34437.6459 -155300.4894 298.6611 -189738.1353 -155208.9794 299.9629 121.0298 152.6248 563027.8240 -1.0594 -1.0506 PRESSURE: 6212000 141.465 -68.5288 92.5324 -68.5279 -190.375 60.7353 92.5323 60.7358 -62.7012 GPRESSURE: 6212000 171.027 -82.737 3.43928 -28.7745 -180.789 -34.4917 48.4834 104.436 8.69942 PRESSAVG: 6212000 -14.3324 -3.4938 -12.1056 -3.49376 6.90123 -0.112645 -12.1056 -0.112667 13.9643 GPRESSAVG: 6212000 -14.1509 -3.84759 -12.4706 -3.3791 7.00395 0.130145 -11.8628 -0.212201 13.8206 TIMING: 6212000 CPU: 16256.3, 0.00256404/step Wall: 16256.3, 0.00256404/step, 2.69794 hours remaining, 209.375000 MB of memory in use. ENERGY: 6212000 633.8686 1773.5167 1713.6083 102.8541 -212600.4270 18448.5375 0.0000 0.0000 34883.2023 -155044.8395 302.5252 -189928.0419 -154950.4458 299.7520 -37.2040 -0.3542 561260.6919 2.1777 2.2245 LDB: ============= START OF LOAD BALANCING ============== 16260.3 LDB: ============== END OF LOAD BALANCING =============== 16260.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16260.3 LDB: ============= START OF LOAD BALANCING ============== 16260.5 LDB: Largest compute 5785 load 0.019458 is 16.3% of average load 0.119668 LDB: Average compute 0.001345 is 1.1% of average load 0.119668 LDB: TIME 16260.5 LOAD: AVG 0.119668 MAX 0.161694 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.723 MB LDB: TIME 16260.5 LOAD: AVG 0.119668 MAX 0.161694 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.926 MB LDB: TIME 16260.5 LOAD: AVG 0.119668 MAX 0.161694 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.926 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16260.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16260.5 PRESSURE: 6213000 -418.935 58.6883 -76.0298 58.6885 316.972 135.332 -76.0298 135.332 -204.977 GPRESSURE: 6213000 -375.417 27.083 -101.942 -41.9755 316.83 93.2412 -36.9088 90.4416 -154.438 PRESSAVG: 6213000 -13.9886 -6.29985 -25.5356 -6.29986 34.1665 26.8461 -25.5356 26.8461 -25.3556 GPRESSAVG: 6213000 -14.1517 -6.35815 -25.074 -6.57784 33.9842 26.6278 -26.1337 26.6919 -25.2741 TIMING: 6213000 CPU: 16258.9, 0.00257911/step Wall: 16258.9, 0.00257911/step, 2.71308 hours remaining, 208.582031 MB of memory in use. ENERGY: 6213000 606.6370 1744.5713 1745.1773 106.1368 -212000.4207 17844.1161 0.0000 0.0000 34549.4053 -155404.3769 299.6304 -189953.7822 -155307.5781 300.3861 -102.3132 -71.0082 559840.1391 -1.7259 -1.8139 PRESSURE: 6214000 -87.2153 89.6675 -69.7743 89.6674 -41.1425 139.184 -69.7745 139.185 353.306 GPRESSURE: 6214000 -13.9204 146.601 -37.1729 27.1247 -38.0715 94.5449 -118.647 181.363 379.233 PRESSAVG: 6214000 -33.3418 20.3229 8.71715 20.3229 32.8384 8.96411 8.71715 8.96408 6.28319 GPRESSAVG: 6214000 -33.3211 20.7104 8.17023 20.2615 32.6242 9.10274 9.2311 8.86611 6.2291 TIMING: 6214000 CPU: 16261.5, 0.00255955/step Wall: 16261.5, 0.00255955/step, 2.69179 hours remaining, 208.726562 MB of memory in use. ENERGY: 6214000 647.1858 1762.3797 1768.8346 98.1379 -212467.3337 18370.4498 0.0000 0.0000 34538.3647 -155281.9812 299.5346 -189820.3459 -155193.9469 299.4515 74.9829 109.0805 559930.5624 1.9266 1.8441 PRESSURE: 6215000 -66.1398 -46.7179 -157.007 -46.719 16.0078 -6.46606 -157.007 -6.46803 232.398 GPRESSURE: 6215000 -47.614 -35.1933 -157.772 -77.6647 61.5471 75.9827 -197.6 -59.8293 264.52 PRESSAVG: 6215000 -38.1362 -4.66301 -16.6952 -4.66304 6.08862 -26.9493 -16.6952 -26.9493 35.9217 GPRESSAVG: 6215000 -38.3748 -4.6254 -16.6294 -4.98276 6.14393 -27.653 -16.5691 -26.4605 35.9686 TIMING: 6215000 CPU: 16264.1, 0.00257163/step Wall: 16264.1, 0.00257163/step, 2.70378 hours remaining, 208.726562 MB of memory in use. ENERGY: 6215000 617.9674 1789.8036 1745.0090 96.1693 -212056.3717 18233.0877 0.0000 0.0000 34400.2298 -155174.1048 298.3366 -189574.3346 -155095.2325 300.0247 60.7555 92.8175 560604.9241 1.2914 1.2459 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6215000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6215000 WRITING COORDINATES TO RESTART FILE AT STEP 6215000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6215000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6216000 12.7017 46.0323 -9.86179 46.033 -140.335 55.3021 -9.86214 55.3021 -165.357 GPRESSURE: 6216000 -33.8637 -11.0326 75.3053 71.7929 -78.3686 99.1085 -37.6183 12.0945 -77.0688 PRESSAVG: 6216000 -67.1506 -7.65916 -34.7045 -7.65911 27.5425 -17.0657 -34.7045 -17.0657 47.2023 GPRESSAVG: 6216000 -66.794 -7.81626 -34.4956 -7.31566 27.4113 -16.6026 -34.7995 -17.007 46.8401 TIMING: 6216000 CPU: 16266.6, 0.00258712/step Wall: 16266.6, 0.00258712/step, 2.71935 hours remaining, 208.726562 MB of memory in use. ENERGY: 6216000 582.6520 1796.8574 1728.1347 95.3155 -212113.3158 18062.9628 0.0000 0.0000 34742.7331 -155104.6602 301.3070 -189847.3934 -155010.2151 300.1338 -97.6635 -63.1004 562990.8296 2.5314 2.4858 LDB: ============= START OF LOAD BALANCING ============== 16270.6 LDB: ============== END OF LOAD BALANCING =============== 16270.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16270.6 LDB: ============= START OF LOAD BALANCING ============== 16270.8 LDB: Largest compute 5785 load 0.020316 is 17.0% of average load 0.119629 LDB: Average compute 0.001347 is 1.1% of average load 0.119629 LDB: TIME 16270.8 LOAD: AVG 0.119629 MAX 0.162087 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.887 MB LDB: TIME 16270.8 LOAD: AVG 0.119629 MAX 0.162087 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.891 MB LDB: TIME 16270.8 LOAD: AVG 0.119629 MAX 0.162087 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.891 MB LDB: ============== END OF LOAD BALANCING =============== 16270.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16270.8 PRESSURE: 6217000 -157.931 -10.9059 -166.561 -10.9068 119.789 -7.2624 -166.56 -7.26221 -74.147 GPRESSURE: 6217000 -170.243 -27.9091 -44.8095 -49.9284 146.339 -1.21556 -188.02 1.2445 17.5263 PRESSAVG: 6217000 23.9398 31.3979 -18.7681 31.3979 -20.8043 -17.5248 -18.7681 -17.5248 7.25954 GPRESSAVG: 6217000 23.8131 32.0007 -18.7017 31.0841 -20.72 -17.6542 -18.721 -17.5241 7.43666 TIMING: 6217000 CPU: 16269.2, 0.0025925/step Wall: 16269.2, 0.0025925/step, 2.72429 hours remaining, 208.601562 MB of memory in use. ENERGY: 6217000 562.1003 1824.2999 1735.6713 113.6451 -212274.9069 18175.5036 0.0000 0.0000 34434.2734 -155429.4132 298.6319 -189863.6867 -155338.7055 299.3238 -37.4298 -2.1257 561175.1328 3.4650 3.5099 PRESSURE: 6218000 -145.772 -78.8737 14.5644 -78.8743 -99.3891 6.73494 14.5651 6.73667 -122.969 GPRESSURE: 6218000 -107.706 -83.3621 57.1783 -43.8769 -62.3757 -77.3697 -32.4195 -8.06504 -107.915 PRESSAVG: 6218000 -18.0355 18.6246 -45.7976 18.6246 28.9721 9.15314 -45.7976 9.15317 -5.86726 GPRESSAVG: 6218000 -18.0785 18.4261 -46.1179 19.1807 29.2708 9.04506 -45.9684 9.13862 -6.1641 TIMING: 6218000 CPU: 16271.8, 0.00256213/step Wall: 16271.8, 0.00256213/step, 2.69166 hours remaining, 208.601562 MB of memory in use. ENERGY: 6218000 622.4629 1791.7263 1720.4273 89.3931 -212345.0898 18116.2140 0.0000 0.0000 34459.5035 -155545.3627 298.8507 -190004.8662 -155452.9067 299.0234 -122.7100 -92.6657 561635.0435 1.6898 1.6761 PRESSURE: 6219000 -310.234 -28.8725 -152.599 -28.8734 -53.8202 -46.48 -152.6 -46.4812 83.5843 GPRESSURE: 6219000 -332.341 -32.292 -221.645 -85.5527 -10.8877 1.85459 -61.3559 -96.6611 162.443 PRESSAVG: 6219000 21.8466 33.7383 16.1896 33.7382 -35.396 -15.7825 16.1896 -15.7825 17.5519 GPRESSAVG: 6219000 22.1943 33.6919 15.9768 33.5758 -35.7571 -16.1058 16.2925 -15.4679 17.5296 TIMING: 6219000 CPU: 16274.4, 0.00256319/step Wall: 16274.4, 0.00256319/step, 2.69206 hours remaining, 208.601562 MB of memory in use. ENERGY: 6219000 628.9216 1820.7059 1722.5421 101.9729 -212392.3884 18128.9597 0.0000 0.0000 34428.6660 -155560.6202 298.5832 -189989.2862 -155459.1439 298.9295 -93.4901 -60.2619 561701.3617 1.3342 1.3223 PRESSURE: 6220000 -287.99 102.463 -46.3398 102.464 -250.289 148.343 -46.3395 148.341 -345.45 GPRESSURE: 6220000 -221.996 85.4766 -37.7034 66.3034 -275.216 111.291 -51.3644 107.935 -287.953 PRESSAVG: 6220000 -26.5739 13.7247 9.87547 13.7247 15.032 -1.40719 9.87545 -1.40715 16.9379 GPRESSAVG: 6220000 -26.6498 13.6168 10.2359 13.5987 15.3 -0.953112 9.75399 -1.8924 17.1862 TIMING: 6220000 CPU: 16276.9, 0.00257079/step Wall: 16276.9, 0.00257079/step, 2.69933 hours remaining, 208.601562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6220000 612.6723 1768.7765 1723.0031 115.0541 -212047.9303 17915.9256 0.0000 0.0000 34707.7163 -155204.7824 301.0033 -189912.4987 -155111.5957 299.2508 -294.5761 -261.7218 563247.7083 1.7987 1.9455 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6220000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6220000 WRITING COORDINATES TO RESTART FILE AT STEP 6220000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6220000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 16280.9 LDB: ============== END OF LOAD BALANCING =============== 16280.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16280.9 LDB: ============= START OF LOAD BALANCING ============== 16281.2 LDB: Largest compute 5794 load 0.020475 is 17.1% of average load 0.119545 LDB: Average compute 0.001348 is 1.1% of average load 0.119545 LDB: TIME 16281.2 LOAD: AVG 0.119545 MAX 0.164854 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.398 MB LDB: TIME 16281.2 LOAD: AVG 0.119545 MAX 0.164854 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.605 MB LDB: TIME 16281.2 LOAD: AVG 0.119545 MAX 0.164854 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.605 MB LDB: ============== END OF LOAD BALANCING =============== 16281.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16281.2 PRESSURE: 6221000 129.904 -32.1121 -6.70811 -32.1128 -143.111 -23.6717 -6.70899 -23.6719 -76.8593 GPRESSURE: 6221000 164.76 -28.4346 3.94684 -110.504 -169.806 -12.8345 79.6537 -15.7368 13.4238 PRESSAVG: 6221000 0.636231 10.5133 -23.911 10.5133 62.7289 3.1895 -23.911 3.18948 -41.8475 GPRESSAVG: 6221000 0.851073 11.0252 -24.2462 10.3029 62.8011 2.99722 -23.4435 3.33694 -41.733 TIMING: 6221000 CPU: 16279.6, 0.00266144/step Wall: 16279.6, 0.00266144/step, 2.79377 hours remaining, 208.363281 MB of memory in use. ENERGY: 6221000 611.3310 1803.2423 1717.3278 114.5356 -211906.1323 18053.0601 0.0000 0.0000 34553.1405 -155053.4951 299.6628 -189606.6356 -154957.6802 300.0868 -30.0221 2.7926 561618.3430 7.1725 7.3064 PRESSURE: 6222000 -61.1736 101.499 -54.3864 101.499 -259.648 -49.2213 -54.3862 -49.2198 -185.565 GPRESSURE: 6222000 -25.2273 72.8792 -138.465 46.5092 -224.163 2.44095 -25.8362 -71.0407 -167.76 PRESSAVG: 6222000 23.0891 -5.34245 1.66083 -5.34242 -8.2888 -24.4905 1.66081 -24.4904 8.69409 GPRESSAVG: 6222000 23.2293 -5.55127 1.20752 -5.33147 -8.59488 -24.0417 1.8378 -24.7747 8.66909 TIMING: 6222000 CPU: 16282.2, 0.00257722/step Wall: 16282.2, 0.00257722/step, 2.70465 hours remaining, 208.566406 MB of memory in use. ENERGY: 6222000 603.9276 1831.8377 1727.3535 99.1427 -211860.8560 17958.1129 0.0000 0.0000 34735.6142 -154904.8674 301.2453 -189640.4816 -154813.0367 300.4063 -168.7957 -139.0499 563018.3235 7.8314 7.7678 PRESSURE: 6223000 12.1608 37.0513 -78.0794 37.0508 80.1258 -72.9387 -78.0794 -72.9393 -47.6934 GPRESSURE: 6223000 2.02614 -12.306 -137.817 108.31 119.832 -9.12807 -85.9907 -60.9696 30.6675 PRESSAVG: 6223000 40.5518 3.53339 -1.70666 3.53344 12.3607 17.2377 -1.70666 17.2377 -47.1387 GPRESSAVG: 6223000 40.4205 3.18002 -1.57018 3.78552 12.3679 16.8414 -2.00063 17.7708 -47.1074 TIMING: 6223000 CPU: 16284.7, 0.00257471/step Wall: 16284.7, 0.00257471/step, 2.7013 hours remaining, 208.566406 MB of memory in use. ENERGY: 6223000 606.6601 1770.8489 1705.2637 108.3693 -212431.5463 18417.0156 0.0000 0.0000 34438.9711 -155384.4177 298.6726 -189823.3888 -155291.2718 300.3657 14.8644 50.8419 561528.1380 1.9246 1.8937 PRESSURE: 6224000 -121.59 50.9034 13.7249 50.9034 118.73 -165.476 13.7248 -165.477 -35.1321 GPRESSURE: 6224000 -157.895 14.622 94.915 21.0516 196.843 -95.9854 -12.4562 -203.684 17.1073 PRESSAVG: 6224000 19.8364 13.2667 -11.1697 13.2668 -2.27835 -43.8607 -11.1696 -43.8607 -6.46924 GPRESSAVG: 6224000 19.7657 13.8068 -10.8028 13.0254 -2.29404 -43.5331 -11.2511 -43.9608 -6.2022 TIMING: 6224000 CPU: 16287.3, 0.00256762/step Wall: 16287.3, 0.00256762/step, 2.69315 hours remaining, 208.566406 MB of memory in use. ENERGY: 6224000 604.5956 1792.5525 1720.3906 102.9337 -212154.8618 18257.5450 0.0000 0.0000 34342.7869 -155334.0574 297.8385 -189676.8443 -155235.4749 299.4412 -12.6641 18.6850 563621.1583 3.6963 3.7565 LDB: ============= START OF LOAD BALANCING ============== 16291.2 LDB: ============== END OF LOAD BALANCING =============== 16291.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16291.2 LDB: ============= START OF LOAD BALANCING ============== 16291.5 LDB: Largest compute 5794 load 0.019047 is 15.9% of average load 0.119573 LDB: Average compute 0.001339 is 1.1% of average load 0.119573 LDB: TIME 16291.5 LOAD: AVG 0.119573 MAX 0.161629 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.328 MB LDB: TIME 16291.5 LOAD: AVG 0.119573 MAX 0.161629 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.398 MB LDB: TIME 16291.5 LOAD: AVG 0.119573 MAX 0.161629 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.398 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16291.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16291.5 PRESSURE: 6225000 -253.204 139.665 -11.913 139.665 -80.5544 92.3633 -11.9113 92.3631 4.80616 GPRESSURE: 6225000 -230.582 66.4384 -74.5954 184.95 -45.6872 174.23 -10.1161 21.7361 41.4565 PRESSAVG: 6225000 -11.5676 15.8521 -36.9335 15.8521 -6.53708 -18.2483 -36.9335 -18.2483 24.0253 GPRESSAVG: 6225000 -11.579 15.6687 -37.3673 16.4094 -6.25744 -18.4634 -36.8417 -18.1934 23.937 TIMING: 6225000 CPU: 16289.9, 0.00259379/step Wall: 16289.9, 0.00259379/step, 2.71988 hours remaining, 208.472656 MB of memory in use. ENERGY: 6225000 618.7039 1818.2749 1746.2172 90.4784 -212670.2438 18218.4809 0.0000 0.0000 34686.7879 -155491.3006 300.8218 -190178.0885 -155397.6472 299.4254 -109.6508 -78.2708 562107.1683 1.9735 2.0335 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6225000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6225000 WRITING COORDINATES TO RESTART FILE AT STEP 6225000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6225000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6226000 -62.1414 60.3775 -72.8762 60.3784 72.2879 51.0904 -72.8775 51.0905 135.386 GPRESSURE: 6226000 -5.99417 33.0508 -102.371 97.2622 95.6804 72.4202 1.26813 38.1122 144.409 PRESSAVG: 6226000 -4.05444 -12.5194 -30.8925 -12.5194 -10.8797 40.717 -30.8925 40.717 15.0153 GPRESSAVG: 6226000 -3.75216 -12.8628 -30.8623 -12.5958 -11.065 40.8242 -30.5359 40.9721 14.9084 TIMING: 6226000 CPU: 16292.6, 0.00265578/step Wall: 16292.6, 0.00265578/step, 2.78414 hours remaining, 208.800781 MB of memory in use. ENERGY: 6226000 617.9812 1770.5206 1718.5803 97.4426 -212546.0198 18487.2580 0.0000 0.0000 34460.3793 -155393.8578 298.8583 -189854.2371 -155300.9041 298.5387 48.5108 78.0316 562269.0300 0.0270 0.0304 PRESSURE: 6227000 -91.7365 -38.5155 84.8914 -38.5148 3.06923 38.1808 84.8922 38.1818 -211.214 GPRESSURE: 6227000 -101.528 -79.2814 68.283 -27.4043 -28.5226 -11.1959 115.065 105.228 -71.7127 PRESSAVG: 6227000 -30.2837 25.8863 13.5729 25.8863 29.9799 24.8066 13.5729 24.8065 10.9621 GPRESSAVG: 6227000 -30.4929 26.1262 13.3719 25.8385 29.7891 25.3683 13.1382 24.5477 11.348 TIMING: 6227000 CPU: 16295.1, 0.00256881/step Wall: 16295.1, 0.00256881/step, 2.69226 hours remaining, 208.800781 MB of memory in use. ENERGY: 6227000 595.7326 1722.5414 1735.3908 110.3399 -211693.4968 17800.7255 0.0000 0.0000 34753.2404 -154975.5260 301.3981 -189728.7665 -154886.9908 299.7371 -99.9605 -67.2543 560888.3268 3.5528 3.5481 PRESSURE: 6228000 -138.487 40.3701 -105.241 40.3705 196.72 117.372 -105.242 117.372 48.8934 GPRESSURE: 6228000 -130.903 23.1352 -99.1855 20.4145 254.114 54.3123 -30.8501 82.839 90.7376 PRESSAVG: 6228000 9.87939 8.70607 0.412523 8.70606 -3.96333 -24.7974 0.412513 -24.7974 -4.49393 GPRESSAVG: 6228000 10.0847 8.81585 0.235447 8.61386 -3.66069 -25.0786 0.733168 -25.2877 -4.8851 TIMING: 6228000 CPU: 16297.7, 0.00256868/step Wall: 16297.7, 0.00256868/step, 2.69141 hours remaining, 208.800781 MB of memory in use. ENERGY: 6228000 589.4291 1803.8145 1729.9169 102.1247 -212123.1558 18269.1378 0.0000 0.0000 34566.2441 -155062.4886 299.7764 -189628.7327 -154970.2457 300.3814 35.7087 71.3162 563240.3694 0.4740 0.5130 LDB: ============= START OF LOAD BALANCING ============== 16301.6 LDB: ============== END OF LOAD BALANCING =============== 16301.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16301.6 LDB: ============= START OF LOAD BALANCING ============== 16301.9 LDB: Largest compute 5794 load 0.019573 is 16.4% of average load 0.119551 LDB: Average compute 0.001342 is 1.1% of average load 0.119551 LDB: TIME 16301.9 LOAD: AVG 0.119551 MAX 0.161961 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.566 MB LDB: TIME 16301.9 LOAD: AVG 0.119551 MAX 0.16196 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.586 MB LDB: TIME 16301.9 LOAD: AVG 0.119551 MAX 0.16196 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.586 MB LDB: ============== END OF LOAD BALANCING =============== 16301.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16301.9 PRESSURE: 6229000 244.57 -76.4231 -111.31 -76.4225 -63.1674 81.278 -111.31 81.278 194.719 GPRESSURE: 6229000 276.727 -75.72 -81.7459 -79.5319 -24.2097 143.444 -81.0886 71.507 229.313 PRESSAVG: 6229000 20.7318 -10.4406 2.583 -10.4405 4.35754 -2.4445 2.58301 -2.44449 -5.61074 GPRESSAVG: 6229000 21.1268 -10.7063 2.74632 -10.4397 4.18491 -1.73008 2.03769 -2.61909 -5.77121 TIMING: 6229000 CPU: 16300.3, 0.00257849/step Wall: 16300.3, 0.00257849/step, 2.70097 hours remaining, 208.238281 MB of memory in use. ENERGY: 6229000 623.0110 1801.1192 1728.4479 91.4913 -212598.8575 18675.3021 0.0000 0.0000 34571.2483 -155108.2377 299.8198 -189679.4860 -155018.9922 299.8381 125.3739 160.6103 562118.6896 6.4929 6.5135 PRESSURE: 6230000 -15.1955 139.878 11.3855 139.877 34.9762 -164.01 11.3853 -164.01 -5.44714 GPRESSURE: 6230000 -2.54908 188.199 74.663 133.688 62.5611 -95.1067 11.9114 -236.084 46.4801 PRESSAVG: 6230000 10.3702 -20.2575 0.158687 -20.2575 -39.9157 -11.7917 0.15865 -11.7917 29.2509 GPRESSAVG: 6230000 10.0652 -20.3641 -0.205198 -19.6135 -39.6462 -12.2663 0.229466 -11.3544 29.2939 TIMING: 6230000 CPU: 16302.8, 0.00257024/step Wall: 16302.8, 0.00257024/step, 2.69161 hours remaining, 208.441406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6230000 618.0499 1809.9037 1741.4470 91.5753 -212273.8643 18307.5632 0.0000 0.0000 34707.1862 -154998.1391 300.9987 -189705.3253 -154907.5406 300.0575 4.7779 35.4974 563191.9010 -0.0982 -0.0957 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6230000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6230000 WRITING COORDINATES TO RESTART FILE AT STEP 6230000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6230000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6231000 -150.893 167.831 137.291 167.831 -64.8347 82.5024 137.291 82.5016 -24.9553 GPRESSURE: 6231000 -127.695 238.018 169.779 78.6194 -51.2901 28.9341 14.6572 72.4809 26.7828 PRESSAVG: 6231000 -19.2407 25.0744 -11.4893 25.0743 41.1951 -22.4996 -11.4893 -22.4996 -18.5531 GPRESSAVG: 6231000 -19.0853 25.3111 -11.3316 24.4871 41.3974 -22.3329 -11.47 -23.1308 -18.8403 TIMING: 6231000 CPU: 16305.4, 0.00259179/step Wall: 16305.4, 0.00259179/step, 2.71346 hours remaining, 208.566406 MB of memory in use. ENERGY: 6231000 586.3688 1787.7889 1732.9422 95.3461 -211708.2693 17907.9835 0.0000 0.0000 34599.1618 -154998.6779 300.0619 -189597.8398 -154909.9487 300.4762 -80.2276 -50.7340 562280.3700 1.1338 1.1573 PRESSURE: 6232000 48.7234 49.5232 -0.499694 49.5222 -102.537 11.4592 -0.500321 11.4587 -88.2969 GPRESSURE: 6232000 37.2957 44.1188 -3.27096 73.6986 -19.9402 -7.05869 -19.2065 -11.2128 -57.7618 PRESSAVG: 6232000 4.51098 36.1464 22.7901 36.1464 1.47805 14.017 22.7901 14.017 15.9633 GPRESSAVG: 6232000 4.30423 35.9022 22.313 36.0908 1.43526 14.0352 22.6925 14.4882 16.0631 TIMING: 6232000 CPU: 16308, 0.0025661/step Wall: 16308, 0.0025661/step, 2.68585 hours remaining, 208.566406 MB of memory in use. ENERGY: 6232000 600.7690 1795.4754 1755.3956 101.2857 -212249.4199 18255.0051 0.0000 0.0000 34713.5991 -155027.8900 301.0543 -189741.4891 -154936.3532 300.6007 -47.3703 -13.4688 561107.2419 7.3174 7.2675 LDB: ============= START OF LOAD BALANCING ============== 16311.9 LDB: ============== END OF LOAD BALANCING =============== 16311.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16311.9 LDB: ============= START OF LOAD BALANCING ============== 16312.2 LDB: Largest compute 5794 load 0.019342 is 16.2% of average load 0.119631 LDB: Average compute 0.001340 is 1.1% of average load 0.119631 LDB: TIME 16312.2 LOAD: AVG 0.119631 MAX 0.161194 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.184 MB LDB: TIME 16312.2 LOAD: AVG 0.119631 MAX 0.161194 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.387 MB LDB: TIME 16312.2 LOAD: AVG 0.119631 MAX 0.161194 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.387 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16312.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16312.2 PRESSURE: 6233000 140.065 41.6909 4.0672 41.6901 -86.7599 -10.3087 4.06635 -10.3079 37.3382 GPRESSURE: 6233000 106.415 134.86 -43.0719 38.0129 -11.4029 -34.3894 -26.0826 -14.6251 84.6995 PRESSAVG: 6233000 29.1374 13.8852 -25.6728 13.8852 -2.20679 -12.1587 -25.6728 -12.1587 3.28255 GPRESSAVG: 6233000 29.3535 14.0263 -25.7997 13.7147 -2.55674 -11.8323 -25.2242 -12.513 3.22139 TIMING: 6233000 CPU: 16310.6, 0.00257985/step Wall: 16310.6, 0.00257985/step, 2.69952 hours remaining, 208.214844 MB of memory in use. ENERGY: 6233000 618.6310 1823.5244 1731.4360 110.1329 -212135.3455 18190.7968 0.0000 0.0000 34682.7051 -154978.1193 300.7864 -189660.8244 -154883.7522 300.2288 30.2145 59.9040 561094.5096 10.0710 10.0061 PRESSURE: 6234000 17.7564 24.7224 76.0966 24.7225 20.1177 -30.7635 76.0978 -30.7647 69.0582 GPRESSURE: 6234000 55.1355 63.6844 77.2731 62.4016 46.6131 -39.4699 77.735 -7.18231 108.761 PRESSAVG: 6234000 36.6702 -2.82955 10.9443 -2.82953 -41.1054 22.1085 10.9443 22.1085 18.9759 GPRESSAVG: 6234000 36.3526 -2.99842 11.2419 -2.14697 -41.1998 21.4697 10.7847 22.3552 19.0591 TIMING: 6234000 CPU: 16313.2, 0.00257342/step Wall: 16313.2, 0.00257342/step, 2.69208 hours remaining, 208.527344 MB of memory in use. ENERGY: 6234000 622.8145 1771.4065 1715.9235 112.9707 -212153.2417 18222.4440 0.0000 0.0000 34465.8652 -155241.8172 298.9059 -189707.6824 -155147.8320 299.9695 35.6441 70.1699 560632.1931 4.8469 4.7373 PRESSURE: 6235000 -240.171 -34.836 -32.2555 -34.8367 -58.5755 -13.7928 -32.2556 -13.7921 -50.1743 GPRESSURE: 6235000 -211.977 -96.4437 -62.1516 35.7635 17.1077 -29.0294 -75.2475 -30.0915 -56.152 PRESSAVG: 6235000 23.7871 -11.3615 0.303777 -11.3615 -20.7212 13.9674 0.303831 13.9674 -9.91886 GPRESSAVG: 6235000 23.4816 -11.0448 0.336147 -11.4176 -20.1741 14.7597 0.453994 13.4061 -10.1932 TIMING: 6235000 CPU: 16315.7, 0.00257078/step Wall: 16315.7, 0.00257078/step, 2.68861 hours remaining, 208.527344 MB of memory in use. ENERGY: 6235000 648.0398 1801.4404 1730.8947 101.3267 -211770.4190 18061.2421 0.0000 0.0000 34517.1272 -154910.3480 299.3504 -189427.4752 -154816.8646 300.2270 -116.3070 -83.6739 561656.8549 -2.2843 -2.2952 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6235000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6235000 WRITING COORDINATES TO RESTART FILE AT STEP 6235000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6235000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6236000 47.1223 78.8957 -65.9344 78.895 25.1757 117.393 -65.9334 117.394 23.8957 GPRESSURE: 6236000 103.035 37.4324 -36.4709 108.474 93.899 99.592 -57.912 92.9516 -2.33246 PRESSAVG: 6236000 0.480217 4.73028 9.72498 4.7303 19.0968 3.46782 9.725 3.46774 -11.8694 GPRESSAVG: 6236000 0.932906 4.15959 9.56573 4.68338 18.5618 2.95675 9.37151 4.2309 -11.4947 TIMING: 6236000 CPU: 16318.4, 0.00264852/step Wall: 16318.4, 0.00264852/step, 2.76918 hours remaining, 208.527344 MB of memory in use. ENERGY: 6236000 583.1436 1789.0605 1721.2221 100.9698 -212661.8505 18500.2784 0.0000 0.0000 34580.8960 -155386.2802 299.9035 -189967.1761 -155286.2730 299.9462 32.0646 64.8672 561559.3651 2.5692 2.6667 LDB: ============= START OF LOAD BALANCING ============== 16322.3 LDB: ============== END OF LOAD BALANCING =============== 16322.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16322.3 LDB: ============= START OF LOAD BALANCING ============== 16322.6 LDB: Largest compute 5794 load 0.019366 is 16.2% of average load 0.119626 LDB: Average compute 0.001342 is 1.1% of average load 0.119626 LDB: TIME 16322.6 LOAD: AVG 0.119626 MAX 0.164754 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.559 MB LDB: TIME 16322.6 LOAD: AVG 0.119626 MAX 0.164754 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.559 MB LDB: TIME 16322.6 LOAD: AVG 0.119626 MAX 0.164754 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.559 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16322.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16322.6 PRESSURE: 6237000 -113.228 83.4214 -125.406 83.4206 -173.001 13.2967 -125.407 13.2974 -457.3 GPRESSURE: 6237000 -160.742 88.7139 -166.274 0.641974 -74.5959 -33.5084 -106.642 47.2248 -399.391 PRESSAVG: 6237000 -1.84897 11.0459 -5.66202 11.046 16.3569 -7.44173 -5.66204 -7.44177 1.09048 GPRESSAVG: 6237000 -2.10988 11.5431 -5.29491 10.4114 16.6547 -7.24982 -5.71923 -7.85064 1.06163 TIMING: 6237000 CPU: 16321, 0.0025834/step Wall: 16321, 0.0025834/step, 2.70037 hours remaining, 208.714844 MB of memory in use. ENERGY: 6237000 560.2201 1776.6442 1719.9365 115.5393 -211925.6610 17863.1098 0.0000 0.0000 34312.7019 -155577.5093 297.5775 -189890.2111 -155476.2395 299.4506 -247.8429 -211.5762 562906.4475 5.1995 5.2022 PRESSURE: 6238000 200.334 17.0892 20.3511 17.0898 191.928 -52.2079 20.351 -52.2087 -87.1752 GPRESSURE: 6238000 155.431 -19.3676 33.5744 95.1289 252.253 -73.2711 8.63535 -89.8194 -12.804 PRESSAVG: 6238000 -18.133 -9.34862 -49.1649 -9.34866 19.229 23.0979 -49.1648 23.0979 9.89335 GPRESSAVG: 6238000 -18.0229 -9.90065 -48.9604 -8.73688 18.9539 23.2589 -49.2751 23.0547 9.78793 TIMING: 6238000 CPU: 16323.5, 0.00258141/step Wall: 16323.5, 0.00258141/step, 2.69758 hours remaining, 208.859375 MB of memory in use. ENERGY: 6238000 610.6958 1774.5437 1704.4221 98.2168 -212343.5438 18399.1682 0.0000 0.0000 34558.1925 -155198.3046 299.7066 -189756.4971 -155103.9022 299.1992 101.6956 131.6267 561609.4379 3.6631 3.5730 PRESSURE: 6239000 257.373 171.446 183.463 171.446 355.442 101.06 183.463 101.06 -45.8002 GPRESSURE: 6239000 292.623 96.7279 171.021 247.146 375.621 127.008 221.883 -13.9021 1.85493 PRESSAVG: 6239000 15.2966 19.1322 -7.34036 19.1322 -13.4278 -41.2447 -7.34035 -41.2448 3.52149 GPRESSAVG: 6239000 15.3333 19.4085 -7.65022 18.7771 -13.5341 -41.5741 -7.16156 -41.4588 3.35895 TIMING: 6239000 CPU: 16326.1, 0.00258052/step Wall: 16326.1, 0.00258052/step, 2.69593 hours remaining, 208.859375 MB of memory in use. ENERGY: 6239000 610.3875 1783.8427 1724.4206 104.4851 -212184.5657 18454.6301 0.0000 0.0000 34298.7365 -155208.0632 297.4564 -189506.7997 -155120.0589 299.5735 189.0051 223.3663 560639.5782 1.7968 1.7194 PRESSURE: 6240000 133.523 -64.1993 -48.8855 -64.1999 184.737 -60.9706 -48.8856 -60.9704 107.183 GPRESSURE: 6240000 159.827 -92.7512 11.3654 -9.86219 252.489 -7.89417 -30.4744 -29.3354 118.619 PRESSAVG: 6240000 29.0652 27.7416 -0.290942 27.7416 -23.5615 26.2982 -0.29096 26.2982 -4.01121 GPRESSAVG: 6240000 28.7474 27.9466 -0.341329 28.0633 -23.4987 26.1913 -0.0628921 26.5937 -3.89161 TIMING: 6240000 CPU: 16328.7, 0.00258253/step Wall: 16328.7, 0.00258253/step, 2.6973 hours remaining, 208.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6240000 567.7440 1808.8285 1708.8099 97.7646 -212807.0238 18585.0004 0.0000 0.0000 34383.7762 -155655.1001 298.1939 -190038.8763 -155558.4174 299.1004 141.8143 176.9781 562345.2603 0.4975 0.4524 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6240000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6240000 WRITING COORDINATES TO RESTART FILE AT STEP 6240000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6240000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 16332.7 LDB: ============== END OF LOAD BALANCING =============== 16332.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16332.7 LDB: ============= START OF LOAD BALANCING ============== 16332.9 LDB: Largest compute 5794 load 0.020767 is 17.4% of average load 0.119634 LDB: Average compute 0.001340 is 1.1% of average load 0.119634 LDB: TIME 16332.9 LOAD: AVG 0.119634 MAX 0.164323 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.098 MB LDB: TIME 16332.9 LOAD: AVG 0.119634 MAX 0.164323 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.168 MB LDB: TIME 16332.9 LOAD: AVG 0.119634 MAX 0.164323 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.168 MB LDB: ============== END OF LOAD BALANCING =============== 16332.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16332.9 PRESSURE: 6241000 -66.52 1.07166 11.2842 1.0725 -112.458 -93.7902 11.2844 -93.7916 70.9055 GPRESSURE: 6241000 -46.3921 -28.8803 42.5592 5.689 -33.5148 -33.3159 -6.73158 -65.8359 60.174 PRESSAVG: 6241000 15.2315 -30.9984 9.6442 -30.9984 -0.824447 36.7651 9.6442 36.7651 -6.76884 GPRESSAVG: 6241000 15.1425 -31.5839 9.68629 -30.8211 -0.694568 37.3499 9.61715 36.415 -6.81642 TIMING: 6241000 CPU: 16331.3, 0.00261606/step Wall: 16331.3, 0.00261606/step, 2.7316 hours remaining, 208.839844 MB of memory in use. ENERGY: 6241000 623.4825 1725.5469 1739.4145 99.0730 -212266.2573 18153.5832 0.0000 0.0000 34424.8594 -155500.2977 298.5502 -189925.1571 -155409.8898 298.7281 -36.0242 -6.5776 560445.6107 2.5461 2.5438 PRESSURE: 6242000 -9.26636 56.6058 -1.26588 56.6058 -295.912 155.765 -1.26716 155.764 169.756 GPRESSURE: 6242000 -5.57715 66.6245 11.9869 78.4011 -218.731 170.769 -120.957 97.8921 179.666 PRESSAVG: 6242000 -12.9209 -1.55366 -18.1293 -1.55362 6.00253 17.7199 -18.1293 17.7199 13.52 GPRESSAVG: 6242000 -13.0418 -1.60702 -18.1479 -1.56285 6.04963 17.7496 -18.2265 17.9728 13.4822 TIMING: 6242000 CPU: 16333.9, 0.00256574/step Wall: 16333.9, 0.00256574/step, 2.67835 hours remaining, 208.859375 MB of memory in use. ENERGY: 6242000 595.5775 1840.8612 1714.4327 99.7498 -212167.6381 18051.9338 0.0000 0.0000 34396.3924 -155468.6907 298.3034 -189865.0831 -155379.2259 298.8076 -45.1409 -14.8809 562171.7309 2.2005 2.1633 PRESSURE: 6243000 -182.71 61.5378 78.2495 61.5375 -78.3047 -82.6175 78.2492 -82.6175 -58.4016 GPRESSURE: 6243000 -106.465 76.0697 78.9646 28.8818 -92.6908 -117.343 118.351 -94.8477 -31.8784 PRESSAVG: 6243000 -20.9186 -0.97288 2.884 -0.972892 2.10866 22.488 2.88399 22.488 18.1938 GPRESSAVG: 6243000 -21.085 -0.809132 2.08962 -1.12996 2.18042 22.3351 3.10177 22.0797 18.1561 TIMING: 6243000 CPU: 16336.5, 0.00257651/step Wall: 16336.5, 0.00257651/step, 2.68888 hours remaining, 208.859375 MB of memory in use. ENERGY: 6243000 648.6009 1770.6411 1749.6409 90.6067 -212364.2060 18271.5481 0.0000 0.0000 34625.3415 -155207.8269 300.2889 -189833.1683 -155107.5271 299.1452 -106.4720 -77.0114 561764.4599 -0.2054 -0.2495 PRESSURE: 6244000 144.293 -13.0808 117.766 -13.081 168.974 62.2123 117.765 62.2126 -38.8194 GPRESSURE: 6244000 196.417 -24.853 130.487 -40.8407 199.358 96.0922 203.679 -5.24275 -15.5505 PRESSAVG: 6244000 4.3155 14.4368 -2.34183 14.4369 15.3661 9.42098 -2.34182 9.42099 -3.23078 GPRESSAVG: 6244000 4.82154 14.2935 -1.94934 14.7697 15.1437 9.40884 -2.36371 9.69407 -3.48593 TIMING: 6244000 CPU: 16339, 0.0025735/step Wall: 16339, 0.0025735/step, 2.68502 hours remaining, 208.859375 MB of memory in use. ENERGY: 6244000 604.4840 1799.1242 1708.8428 97.5120 -212712.5841 18518.3955 0.0000 0.0000 34568.6588 -155415.5668 299.7973 -189984.2256 -155321.6639 299.9300 91.4823 126.7415 560886.4953 5.4836 5.4931 LDB: ============= START OF LOAD BALANCING ============== 16343 LDB: ============== END OF LOAD BALANCING =============== 16343 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16343 LDB: ============= START OF LOAD BALANCING ============== 16343.2 LDB: Largest compute 5794 load 0.019556 is 16.3% of average load 0.119621 LDB: Average compute 0.001337 is 1.1% of average load 0.119621 LDB: TIME 16343.2 LOAD: AVG 0.119621 MAX 0.164485 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.441 MB LDB: TIME 16343.2 LOAD: AVG 0.119621 MAX 0.164485 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.441 MB LDB: TIME 16343.2 LOAD: AVG 0.119621 MAX 0.164485 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.441 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16343.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16343.2 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6245000 WRITING COORDINATES TO RESTART FILE AT STEP 6245000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6245000 136.093 -2.15134 -121.604 -2.15153 14.5898 -85.5301 -121.604 -85.5305 -18.1272 GPRESSURE: 6245000 138.28 7.63011 -25.9012 -68.7419 74.3442 -114.745 -110.014 -120.268 14.8672 PRESSAVG: 6245000 -14.9361 14.1347 22.6754 14.1347 33.4668 -16.7301 22.6754 -16.7301 -20.3065 GPRESSAVG: 6245000 -15.2055 14.0252 22.5753 14.1005 33.6394 -16.4778 22.7138 -16.5916 -20.1871 TIMING: 6245000 CPU: 16341.6, 0.00259347/step Wall: 16341.6, 0.00259347/step, 2.70513 hours remaining, 208.515625 MB of memory in use. ENERGY: 6245000 604.4894 1843.1332 1730.4938 102.2103 -212794.3629 18351.7369 0.0000 0.0000 34338.9100 -155823.3893 297.8048 -190162.2993 -155725.1240 299.3669 44.1852 75.8306 561743.4756 -0.5919 -0.5844 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6245000 WRITING VELOCITIES TO RESTART FILE AT STEP 6245000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6246000 -322.695 157.421 -1.58154 157.421 -133.041 52.7981 -1.5812 52.7983 -239.147 GPRESSURE: 6246000 -274.972 146.178 -36.7361 139.242 -115.041 -12.2179 -13.6653 107.155 -205.294 PRESSAVG: 6246000 -3.88225 17.0029 23.0178 17.0028 -25.0719 -10.1995 23.0178 -10.1996 13.7568 GPRESSAVG: 6246000 -3.77324 17.044 22.9931 17.4097 -25.2816 -10.7554 23.3571 -10.0738 13.8912 TIMING: 6246000 CPU: 16344.2, 0.00258773/step Wall: 16344.2, 0.00258773/step, 2.69843 hours remaining, 208.515625 MB of memory in use. ENERGY: 6246000 615.7419 1789.8279 1733.5129 99.0225 -212341.1754 18007.7973 0.0000 0.0000 34011.0792 -156084.1936 294.9617 -190095.2729 -155997.0769 297.6484 -231.6275 -198.4358 561644.0779 -5.0658 -5.0545 PRESSURE: 6247000 -122.927 -175.317 -159.398 -175.316 -84.0174 4.21038 -159.397 4.21158 -0.91662 GPRESSURE: 6247000 -95.3776 -103.423 -115.763 -111.231 -78.6496 -1.56924 -175.172 -24.4267 63.4262 PRESSAVG: 6247000 -36.7335 2.73812 -21.4194 2.73814 23.9767 23.566 -21.4194 23.5661 18.3945 GPRESSAVG: 6247000 -36.7077 2.87832 -21.3564 2.06252 24.2199 23.983 -21.4778 23.455 18.3222 TIMING: 6247000 CPU: 16346.8, 0.00257488/step Wall: 16346.8, 0.00257488/step, 2.68431 hours remaining, 208.515625 MB of memory in use. ENERGY: 6247000 594.2410 1719.3907 1700.8629 97.0869 -212573.6516 18254.6534 0.0000 0.0000 34386.3719 -155821.0446 298.2164 -190207.4165 -155729.6378 298.0237 -69.2869 -36.8670 561193.3672 1.8792 1.9448 PRESSURE: 6248000 69.1228 118.254 74.027 118.254 -509.254 -52.5086 74.0267 -52.5088 -332.426 GPRESSURE: 6248000 89.1282 59.6517 81.3631 138.062 -460.064 -38.5537 103.12 -67.0501 -308.255 PRESSAVG: 6248000 -3.33632 21.4618 8.99553 21.4619 12.733 -10.5314 8.99552 -10.5314 -9.07393 GPRESSAVG: 6248000 -3.34862 21.7196 9.09208 21.1007 12.5961 -10.3283 8.88705 -10.9364 -9.07935 TIMING: 6248000 CPU: 16349.4, 0.00257209/step Wall: 16349.4, 0.00257209/step, 2.68069 hours remaining, 208.515625 MB of memory in use. ENERGY: 6248000 600.9447 1804.2742 1717.9927 91.7538 -212154.6235 18059.8761 0.0000 0.0000 34566.7747 -155313.0073 299.7810 -189879.7821 -155221.2423 299.1601 -257.5194 -226.3971 564449.5266 0.1076 0.0560 LDB: ============= START OF LOAD BALANCING ============== 16353.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 16353.3 LDB: =============== DONE WITH MIGRATION ================ 16353.3 LDB: ============= START OF LOAD BALANCING ============== 16353.5 LDB: Largest compute 5794 load 0.019225 is 16.1% of average load 0.119607 LDB: Average compute 0.001345 is 1.1% of average load 0.119607 LDB: TIME 16353.6 LOAD: AVG 0.119607 MAX 0.16357 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.199 MB LDB: TIME 16353.6 LOAD: AVG 0.119607 MAX 0.16357 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.199 MB LDB: TIME 16353.6 LOAD: AVG 0.119607 MAX 0.16357 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.199 MB LDB: ============== END OF LOAD BALANCING =============== 16353.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16353.6 PRESSURE: 6249000 134.699 16.0463 32.061 16.046 72.954 -67.1559 32.0612 -67.1538 105.618 GPRESSURE: 6249000 150.617 52.9319 96.1451 -15.3428 146.689 -149.742 50.3007 -37.094 105.02 PRESSAVG: 6249000 -3.53331 14.3831 -17.0004 14.3831 5.46644 3.18683 -17.0004 3.18683 4.68449 GPRESSAVG: 6249000 -3.41299 14.7492 -16.4792 14.583 5.08066 2.7624 -17.1182 3.30065 4.78816 TIMING: 6249000 CPU: 16352, 0.00258562/step Wall: 16352, 0.00258562/step, 2.69408 hours remaining, 208.816406 MB of memory in use. ENERGY: 6249000 577.9993 1750.4713 1734.3541 96.8860 -212450.4089 18268.0896 0.0000 0.0000 34312.6745 -155709.9341 297.5773 -190022.6086 -155607.9252 298.9856 104.4239 134.1086 561734.9554 2.2059 2.1519 PRESSURE: 6250000 51.7828 -64.0728 -133.854 -64.0729 -95.3807 25.9827 -133.853 25.9832 -22.9604 GPRESSURE: 6250000 110.671 -165.776 -11.3134 -79.8794 -44.7998 -53.5125 -142.838 64.4333 -26.5421 PRESSAVG: 6250000 20.955 19.0383 -8.5035 19.0383 -17.5848 -3.47681 -8.50351 -3.47677 -10.3526 GPRESSAVG: 6250000 21.2603 18.7111 -8.70777 19.2467 -17.3516 -3.73624 -8.62346 -3.34471 -10.5805 TIMING: 6250000 CPU: 16354.5, 0.0025724/step Wall: 16354.5, 0.0025724/step, 2.67958 hours remaining, 208.816406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6250000 584.5357 1779.4341 1719.7650 98.2954 -212313.4734 18250.8978 0.0000 0.0000 34372.6997 -155507.8457 298.0979 -189880.5454 -155423.6478 298.2121 -22.1861 13.1099 562345.4674 -2.3275 -2.2239 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6250000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6250000 WRITING COORDINATES TO RESTART FILE AT STEP 6250000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6250000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6251000 -127.269 12.3655 -62.8015 12.3669 -148.76 32.1101 -62.8015 32.1108 -109.238 GPRESSURE: 6251000 -131.544 36.4814 -13.8893 14.0637 -65.8104 47.8562 -159.805 82.3246 -86.965 PRESSAVG: 6251000 -5.30532 22.7159 -18.4216 22.7159 -20.2677 -34.2808 -18.4215 -34.2808 30.2239 GPRESSAVG: 6251000 -5.58013 22.5633 -18.994 22.873 -20.1339 -33.8083 -18.5188 -33.9124 30.3194 TIMING: 6251000 CPU: 16357.2, 0.00265555/step Wall: 16357.2, 0.00265555/step, 2.76546 hours remaining, 208.941406 MB of memory in use. ENERGY: 6251000 589.1530 1767.0410 1714.0839 109.7451 -211830.6372 18033.4185 0.0000 0.0000 34202.2536 -155414.9420 296.6197 -189617.1956 -155325.1913 299.1410 -128.4222 -94.7731 563148.2083 1.5503 1.5351 PRESSURE: 6252000 -176.534 54.1509 133.592 54.1499 -35.4142 -12.1896 133.593 -12.1907 -79.2595 GPRESSURE: 6252000 -147.666 18.1142 186.977 78.8712 26.5489 35.967 65.9263 14.1217 -70.7226 PRESSAVG: 6252000 -9.51728 2.46383 9.61047 2.46384 14.6224 -16.6877 9.61049 -16.6877 -21.8468 GPRESSAVG: 6252000 -9.74497 2.41665 9.50026 2.19103 14.4801 -16.5884 9.61501 -17.0988 -21.5375 TIMING: 6252000 CPU: 16359.7, 0.00256958/step Wall: 16359.7, 0.00256958/step, 2.67522 hours remaining, 208.941406 MB of memory in use. ENERGY: 6252000 594.7820 1813.9627 1726.7526 98.0661 -212355.2717 18201.8692 0.0000 0.0000 34450.5315 -155469.3076 298.7729 -189919.8391 -155381.0710 298.7996 -97.0693 -63.9466 562352.7715 -5.5806 -5.6008 LDB: ============= START OF LOAD BALANCING ============== 16363.7 LDB: ============== END OF LOAD BALANCING =============== 16363.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16363.7 LDB: ============= START OF LOAD BALANCING ============== 16363.9 LDB: Largest compute 5794 load 0.018797 is 15.7% of average load 0.119612 LDB: Average compute 0.001344 is 1.1% of average load 0.119612 LDB: TIME 16363.9 LOAD: AVG 0.119612 MAX 0.16307 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.875 MB LDB: TIME 16363.9 LOAD: AVG 0.119612 MAX 0.16307 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.879 MB LDB: TIME 16363.9 LOAD: AVG 0.119612 MAX 0.16307 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.879 MB LDB: ============== END OF LOAD BALANCING =============== 16363.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16363.9 PRESSURE: 6253000 -164.346 129.013 23.7807 129.013 -8.73577 131.753 23.7813 131.753 -165.895 GPRESSURE: 6253000 -184.274 54.3879 38.1139 89.8286 58.1062 57.9902 -22.2429 87.5575 -114.056 PRESSAVG: 6253000 5.87202 17.5525 27.2882 17.5525 3.83352 19.9026 27.2882 19.9025 3.98339 GPRESSAVG: 6253000 5.79404 17.5526 27.4641 17.6519 3.97741 19.6841 26.9295 19.6481 3.60893 TIMING: 6253000 CPU: 16362.3, 0.00259389/step Wall: 16362.3, 0.00259389/step, 2.69981 hours remaining, 208.640625 MB of memory in use. ENERGY: 6253000 567.4134 1832.8542 1719.5127 102.1700 -212282.7524 18194.2018 0.0000 0.0000 34550.5278 -155316.0725 299.6401 -189866.6003 -155222.3251 298.9695 -112.9922 -80.0746 562931.1295 4.5630 4.4601 PRESSURE: 6254000 37.4001 108.333 40.1767 108.333 -120.217 126.12 40.1768 126.121 1.56447 GPRESSURE: 6254000 71.9626 184.816 88.3241 78.0197 -21.9095 112.283 112.566 112.067 -29.1261 PRESSAVG: 6254000 -17.7503 15.3077 24.8828 15.3077 12.4278 6.30997 24.8828 6.30997 4.76024 GPRESSAVG: 6254000 -17.9251 15.2894 25.1414 15.5153 12.3262 6.5317 24.7168 6.58839 4.90838 TIMING: 6254000 CPU: 16364.9, 0.00257937/step Wall: 16364.9, 0.00257937/step, 2.68398 hours remaining, 208.843750 MB of memory in use. ENERGY: 6254000 614.3513 1811.4341 1709.8796 94.1106 -212608.5560 18242.7330 0.0000 0.0000 34632.5852 -155503.4621 300.3517 -190136.0474 -155404.1960 299.1123 -27.0841 6.9757 559855.4475 -0.1874 -0.2302 PRESSURE: 6255000 -186.992 172.099 116.172 172.098 -267.844 -100.535 116.172 -100.534 -80.0883 GPRESSURE: 6255000 -166.997 156.315 89.7898 157.569 -213.012 -89.8934 150.896 -74.876 -48.2195 PRESSAVG: 6255000 22.5256 -10.0507 15.7971 -10.0507 -0.785839 7.71675 15.7971 7.71674 -17.7384 GPRESSAVG: 6255000 22.878 -10.0851 16.2259 -9.99702 -0.646239 7.63812 16.2483 7.76017 -18.005 TIMING: 6255000 CPU: 16367.5, 0.00256833/step Wall: 16367.5, 0.00256833/step, 2.67178 hours remaining, 208.843750 MB of memory in use. ENERGY: 6255000 612.1243 1811.6275 1740.3575 96.2181 -211973.0431 17911.8408 0.0000 0.0000 34395.3833 -155405.4916 298.2946 -189800.8750 -155305.1767 299.0607 -178.3081 -142.7428 562216.3539 1.3338 1.4089 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6255000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6255000 WRITING COORDINATES TO RESTART FILE AT STEP 6255000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6255000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6256000 -205.774 -159.384 89.5201 -159.384 14.676 103.954 89.5191 103.953 -146.135 GPRESSURE: 6256000 -218.054 -129.138 19.8222 -161.813 68.0226 86.8103 111.696 152.136 -86.2485 PRESSAVG: 6256000 8.05656 15.0581 4.39893 15.058 15.1543 38.1864 4.39894 38.1864 -16.535 GPRESSAVG: 6256000 8.07919 15.3375 4.2357 14.987 15.1078 37.849 4.54153 38.3668 -16.3032 TIMING: 6256000 CPU: 16370.3, 0.00281315/step Wall: 16370.3, 0.00281315/step, 2.92568 hours remaining, 208.843750 MB of memory in use. ENERGY: 6256000 608.4700 1791.2746 1739.9342 125.5729 -212223.3195 18134.1225 0.0000 0.0000 34169.6188 -155654.3265 296.3367 -189823.9453 -155559.9960 298.7631 -112.4112 -78.7600 562743.0286 2.2253 2.2946 LDB: ============= START OF LOAD BALANCING ============== 16374.2 LDB: ============== END OF LOAD BALANCING =============== 16374.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16374.2 LDB: ============= START OF LOAD BALANCING ============== 16374.5 LDB: Largest compute 5794 load 0.019050 is 15.9% of average load 0.119566 LDB: Average compute 0.001338 is 1.1% of average load 0.119566 LDB: TIME 16374.5 LOAD: AVG 0.119566 MAX 0.165194 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.047 MB LDB: TIME 16374.5 LOAD: AVG 0.119566 MAX 0.165194 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.047 MB LDB: TIME 16374.5 LOAD: AVG 0.119566 MAX 0.165194 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.047 MB LDB: ============== END OF LOAD BALANCING =============== 16374.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16374.5 PRESSURE: 6257000 -42.1933 -334.544 13.2603 -334.544 -34.9624 141.167 13.26 141.166 -84.5442 GPRESSURE: 6257000 -52.5184 -308.671 47.5559 -311.864 48.5883 140.723 -31.2028 26.8809 -83.4364 PRESSAVG: 6257000 -0.492059 -12.2224 26.1925 -12.2224 -11.9129 8.44398 26.1926 8.444 6.43543 GPRESSAVG: 6257000 -0.707575 -11.9201 26.2829 -12.2741 -11.9395 8.64779 26.2592 8.32571 6.3118 TIMING: 6257000 CPU: 16372.9, 0.00257705/step Wall: 16372.9, 0.00257705/step, 2.67942 hours remaining, 208.699219 MB of memory in use. ENERGY: 6257000 609.1999 1773.1729 1715.5280 115.7679 -212611.9540 18097.4665 0.0000 0.0000 34377.7365 -155923.0823 298.1416 -190300.8188 -155824.7965 298.3577 -53.9000 -29.1222 560662.6264 -1.9898 -2.1118 PRESSURE: 6258000 -122.887 124.8 13.077 124.801 85.1915 -16.6153 13.0762 -16.6159 263.397 GPRESSURE: 6258000 -93.3549 154.931 47.5166 11.7538 100.607 -29.2082 -51.2683 16.967 322.856 PRESSAVG: 6258000 5.65729 -7.38356 0.47804 -7.38355 -8.88902 14.9631 0.478039 14.963 -1.34251 GPRESSAVG: 6258000 5.71748 -7.82476 -0.0397099 -7.0843 -8.96525 15.158 0.247247 14.778 -1.19458 TIMING: 6258000 CPU: 16375.5, 0.00257179/step Wall: 16375.5, 0.00257179/step, 2.67323 hours remaining, 208.902344 MB of memory in use. ENERGY: 6258000 606.1237 1811.1754 1752.0875 101.5616 -212461.4498 18201.7116 0.0000 0.0000 34604.4786 -155384.3114 300.1080 -189988.7900 -155301.2802 299.0903 75.2339 110.0360 560888.5850 -1.5247 -1.4808 PRESSURE: 6259000 -14.476 -162.417 -86.8161 -162.417 -225.835 49.7607 -86.8159 49.7603 72.6758 GPRESSURE: 6259000 21.9686 -166.528 -155.965 -151.188 -197.213 214.057 -85.2917 15.6327 100.62 PRESSAVG: 6259000 -24.6602 14.6061 -15.0018 14.606 -21.2667 -6.67028 -15.0018 -6.67032 45.3454 GPRESSAVG: 6259000 -24.6663 14.3911 -14.9738 14.6983 -20.8432 -6.45738 -14.6902 -6.71105 45.1559 TIMING: 6259000 CPU: 16378, 0.00257194/step Wall: 16378, 0.00257194/step, 2.67267 hours remaining, 208.902344 MB of memory in use. ENERGY: 6259000 615.9619 1841.0396 1719.9913 106.7991 -212133.3956 18232.1391 0.0000 0.0000 34425.7136 -155191.7511 298.5576 -189617.4647 -155098.8894 300.1443 -55.8784 -24.8747 562035.8258 -0.1938 -0.1179 PRESSURE: 6260000 317.56 78.1767 -230.755 78.1769 88.3153 -18.8307 -230.755 -18.8311 358.89 GPRESSURE: 6260000 378.842 82.6619 -138.19 95.0441 140.881 -97.5137 -210.209 19.8633 344.957 PRESSAVG: 6260000 -20.1533 -10.2892 8.49887 -10.2892 -10.4809 18.1956 8.49888 18.1956 16.4371 GPRESSAVG: 6260000 -20.0458 -9.78251 9.0046 -10.2161 -10.5139 18.0588 7.97602 18.3181 16.5147 TIMING: 6260000 CPU: 16380.6, 0.00256571/step Wall: 16380.6, 0.00256571/step, 2.66549 hours remaining, 208.902344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6260000 621.1142 1802.6593 1727.8800 105.4572 -212637.2215 18642.5596 0.0000 0.0000 34278.0667 -155459.4846 297.2772 -189737.5513 -155368.8962 298.9076 254.9217 288.2267 559826.2747 -4.7323 -4.6817 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6260000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6260000 WRITING COORDINATES TO RESTART FILE AT STEP 6260000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6260000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 16384.5 LDB: ============== END OF LOAD BALANCING =============== 16384.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16384.5 LDB: ============= START OF LOAD BALANCING ============== 16384.8 LDB: Largest compute 5794 load 0.019438 is 16.3% of average load 0.119537 LDB: Average compute 0.001338 is 1.1% of average load 0.119537 LDB: TIME 16384.8 LOAD: AVG 0.119537 MAX 0.163391 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.707 MB LDB: TIME 16384.8 LOAD: AVG 0.119537 MAX 0.163391 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.91 MB LDB: TIME 16384.8 LOAD: AVG 0.119537 MAX 0.163391 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.91 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16384.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16384.8 PRESSURE: 6261000 90.8349 103.704 -116.537 103.704 377.659 1.46435 -116.537 1.46404 284.373 GPRESSURE: 6261000 177.875 80.2825 -98.3229 154.68 404.104 61.0305 -101.899 72.7102 271.272 PRESSAVG: 6261000 -11.5658 -40.8553 26.551 -40.8553 3.05717 25.2392 26.551 25.2392 23.1479 GPRESSAVG: 6261000 -11.5861 -40.7223 26.4313 -40.9235 2.91533 25.168 26.5822 25.6177 23.5335 TIMING: 6261000 CPU: 16383.2, 0.00259953/step Wall: 16383.2, 0.00259953/step, 2.6999 hours remaining, 209.417969 MB of memory in use. ENERGY: 6261000 591.8272 1761.4650 1716.7831 99.6768 -212792.4102 18555.0620 0.0000 0.0000 34609.2295 -155458.3664 300.1492 -190067.5960 -155365.6393 299.0737 250.9553 284.4168 561058.4662 4.8798 4.9542 PRESSURE: 6262000 -137.012 -105.953 52.4912 -105.954 -103.113 95.709 52.4909 95.7084 -39.3012 GPRESSURE: 6262000 -51.1795 -131.793 35.4413 -99.2528 -93.8461 141.358 165.432 41.0817 -36.2009 PRESSAVG: 6262000 -11.6441 36.4639 -4.69411 36.4639 -10.4474 34.3087 -4.69407 34.3087 9.91409 GPRESSAVG: 6262000 -11.3214 36.5622 -4.56622 36.3337 -10.4686 34.8101 -4.13658 33.7268 9.76621 TIMING: 6262000 CPU: 16385.8, 0.00256921/step Wall: 16385.8, 0.00256921/step, 2.6677 hours remaining, 209.417969 MB of memory in use. ENERGY: 6262000 586.3128 1750.0085 1709.4635 95.7775 -212142.2776 18207.1976 0.0000 0.0000 34246.5498 -155546.9678 297.0038 -189793.5176 -155456.5954 299.1467 -93.1421 -60.4088 562004.8989 -4.0591 -4.0079 PRESSURE: 6263000 -172.606 50.3479 20.5245 50.348 -172.295 -129.206 20.5237 -129.206 -222.373 GPRESSURE: 6263000 -161.918 45.2141 -53.7975 -35.3056 -93.8096 -216.7 27.0899 -64.6533 -202.465 PRESSAVG: 6263000 -30.1476 -4.91195 4.97477 -4.91194 43.2694 -2.97809 4.97477 -2.97806 7.20714 GPRESSAVG: 6263000 -30.4059 -4.8457 4.46582 -4.82056 43.5011 -3.63595 5.03611 -2.15394 7.02364 TIMING: 6263000 CPU: 16388.3, 0.00255956/step Wall: 16388.3, 0.00255956/step, 2.65697 hours remaining, 209.417969 MB of memory in use. ENERGY: 6263000 625.2316 1785.1548 1724.5109 95.3281 -212312.5501 18129.6624 0.0000 0.0000 34507.3798 -155445.2825 299.2659 -189952.6624 -155350.1468 298.9759 -189.0912 -152.7307 562556.6194 6.7763 6.7063 PRESSURE: 6264000 -163.599 -50.8134 17.644 -50.8126 -180.163 -123.058 17.6429 -123.057 -330.971 GPRESSURE: 6264000 -144.928 -80.6796 -1.09639 -91.4437 -113.801 -64.0152 10.7557 -137.086 -315.458 PRESSAVG: 6264000 -1.88514 23.6454 -3.6144 23.6454 -3.8012 2.71014 -3.61439 2.71019 17.4137 GPRESSAVG: 6264000 -1.74772 23.6576 -3.83665 23.6655 -4.14215 2.91616 -3.71436 2.27284 17.6065 TIMING: 6264000 CPU: 16390.9, 0.00256803/step Wall: 16390.9, 0.00256803/step, 2.66505 hours remaining, 209.417969 MB of memory in use. ENERGY: 6264000 597.1841 1751.6236 1704.9958 95.4200 -211901.9288 17843.7517 0.0000 0.0000 34232.6285 -155676.3250 296.8831 -189908.9535 -155584.3895 298.7616 -224.9112 -191.3958 562074.0864 3.9091 3.9055 LDB: ============= START OF LOAD BALANCING ============== 16394.8 LDB: ============== END OF LOAD BALANCING =============== 16394.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16394.8 LDB: ============= START OF LOAD BALANCING ============== 16395.1 LDB: Largest compute 5794 load 0.020204 is 16.9% of average load 0.119623 LDB: Average compute 0.001347 is 1.1% of average load 0.119623 LDB: TIME 16395.1 LOAD: AVG 0.119623 MAX 0.16013 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.195 MB LDB: TIME 16395.1 LOAD: AVG 0.119623 MAX 0.16013 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.195 MB LDB: TIME 16395.1 LOAD: AVG 0.119623 MAX 0.16013 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.195 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16395.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16395.1 PRESSURE: 6265000 -51.5713 -91.3067 39.735 -91.3063 -201.646 58.5151 39.7346 58.5163 88.6448 GPRESSURE: 6265000 10.8713 -158.1 30.3449 -40.8868 -203.214 126.863 73.3411 -1.28188 125.239 PRESSAVG: 6265000 -18.7139 -13.9336 2.17317 -13.9336 -3.2864 -26.6089 2.17317 -26.6089 13.5706 GPRESSAVG: 6265000 -18.9259 -13.7774 2.86854 -14.1746 -3.03424 -26.6769 1.96736 -26.2895 13.3752 TIMING: 6265000 CPU: 16393.5, 0.00258498/step Wall: 16393.5, 0.00258498/step, 2.68192 hours remaining, 210.046875 MB of memory in use. ENERGY: 6265000 605.0675 1820.2660 1701.9866 93.6934 -212530.3119 18231.4816 0.0000 0.0000 34543.7600 -155534.0568 299.5814 -190077.8168 -155434.3133 299.0373 -54.8575 -22.3681 561877.6915 -2.8099 -2.8617 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6265000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6265000 WRITING COORDINATES TO RESTART FILE AT STEP 6265000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6265000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6266000 -107.039 104.88 -69.6459 104.879 -126.452 -155.962 -69.6453 -155.962 -57.4385 GPRESSURE: 6266000 -52.4821 118.508 -62.2059 146.549 -131.378 -217.997 -26.2677 -37.1293 -19.4605 PRESSAVG: 6266000 -20.6893 7.32231 18.0411 7.32225 28.2593 -2.4181 18.0411 -2.41806 -17.104 GPRESSAVG: 6266000 -20.7127 7.1855 17.6838 7.26162 28.2282 -2.65451 18.1998 -2.52196 -16.8209 TIMING: 6266000 CPU: 16396.1, 0.00265113/step Wall: 16396.1, 0.00265113/step, 2.74981 hours remaining, 210.058594 MB of memory in use. ENERGY: 6266000 605.5824 1741.5061 1723.7265 112.3911 -212262.1830 18301.8009 0.0000 0.0000 34512.7180 -155264.4581 299.3122 -189777.1761 -155164.9031 299.5454 -96.9764 -67.7734 564535.3642 -3.1780 -3.1018 PRESSURE: 6267000 -141.629 21.3642 -149.521 21.3646 -11.3451 -150.5 -149.521 -150.5 -124.467 GPRESSURE: 6267000 -98.9187 57.7801 -73.6905 -23.8958 3.01177 -162.96 -139.551 -93.3767 -90.7189 PRESSAVG: 6267000 27.0173 11.8144 -5.02196 11.8143 -14.2593 0.0900644 -5.02194 0.0900765 -11.5726 GPRESSAVG: 6267000 26.9497 11.3052 -4.97512 12.2279 -14.0671 0.337847 -5.07417 -0.232861 -11.6622 TIMING: 6267000 CPU: 16398.7, 0.00257087/step Wall: 16398.7, 0.00257087/step, 2.66585 hours remaining, 210.058594 MB of memory in use. ENERGY: 6267000 625.3382 1782.5871 1726.9729 102.8801 -212337.4775 18147.6737 0.0000 0.0000 34528.9523 -155423.0732 299.4530 -189952.0255 -155325.3354 299.2891 -92.4803 -62.2086 560613.1887 0.3951 0.4068 PRESSURE: 6268000 -67.7113 -163.774 -81.0083 -163.775 -27.1683 -128.92 -81.008 -128.919 51.0353 GPRESSURE: 6268000 12.2203 -92.677 -53.4947 -155.77 -26.2897 -128.701 -178.458 -192.528 88.153 PRESSAVG: 6268000 34.3239 -14.9054 -8.76163 -14.9054 -21.3458 -17.8233 -8.76163 -17.8232 -9.41023 GPRESSAVG: 6268000 34.4468 -14.6858 -9.02008 -14.6719 -21.5671 -18.3865 -8.75055 -17.7464 -9.25213 TIMING: 6268000 CPU: 16401.3, 0.00257013/step Wall: 16401.3, 0.00257013/step, 2.66437 hours remaining, 210.058594 MB of memory in use. ENERGY: 6268000 596.3463 1805.5305 1727.5523 93.5255 -212285.5634 18276.0920 0.0000 0.0000 34403.3211 -155383.1958 298.3634 -189786.5169 -155288.5781 298.8170 -14.6148 24.6945 561385.1513 1.1893 1.2092 LDB: ============= START OF LOAD BALANCING ============== 16405.2 LDB: ============== END OF LOAD BALANCING =============== 16405.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16405.2 LDB: ============= START OF LOAD BALANCING ============== 16405.5 LDB: Largest compute 5794 load 0.019592 is 16.4% of average load 0.119654 LDB: Average compute 0.001347 is 1.1% of average load 0.119654 LDB: TIME 16405.5 LOAD: AVG 0.119654 MAX 0.163806 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.875 MB LDB: TIME 16405.5 LOAD: AVG 0.119654 MAX 0.163806 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.879 MB LDB: TIME 16405.5 LOAD: AVG 0.119654 MAX 0.163806 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.879 MB LDB: ============== END OF LOAD BALANCING =============== 16405.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16405.5 PRESSURE: 6269000 27.3765 -68.5891 -32.8304 -68.5891 -495.784 18.7373 -32.8312 18.7379 104.306 GPRESSURE: 6269000 40.171 -71.5866 8.57692 -88.3344 -471.701 -2.46431 -78.1259 70.4421 164.747 PRESSAVG: 6269000 48.4534 21.7974 5.56045 21.7974 -25.907 3.79861 5.56045 3.79865 -11.4382 GPRESSAVG: 6269000 48.3404 21.8073 5.93017 21.5018 -25.9679 3.81046 6.12666 3.41644 -11.6584 TIMING: 6269000 CPU: 16403.8, 0.00258602/step Wall: 16403.8, 0.00258602/step, 2.68012 hours remaining, 207.968750 MB of memory in use. ENERGY: 6269000 601.1116 1829.0883 1710.8909 118.3518 -212013.3168 18097.3987 0.0000 0.0000 34438.5928 -155217.8826 298.6693 -189656.4754 -155119.1905 299.2112 -121.3672 -88.9275 561361.8342 3.7027 3.5714 PRESSURE: 6270000 55.1151 -91.9167 -26.344 -91.9154 148.12 15.712 -26.3452 15.7112 -5.82712 GPRESSURE: 6270000 99.94 -60.0717 -150.364 -79.1394 178.716 91.9308 11.1427 52.8261 10.9455 PRESSAVG: 6270000 -15.892 -11.1046 16.5266 -11.1046 1.94977 13.7721 16.5266 13.7722 24.7749 GPRESSAVG: 6270000 -16.1799 -11.1164 16.5037 -11.0915 1.672 13.8435 16.0453 13.9687 24.8739 TIMING: 6270000 CPU: 16406.4, 0.00257838/step Wall: 16406.4, 0.00257838/step, 2.67148 hours remaining, 208.039062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6270000 586.7368 1789.9721 1705.5480 83.9702 -211903.9543 18169.3580 0.0000 0.0000 34543.6157 -155024.7536 299.5801 -189568.3693 -154930.3888 299.9648 65.8028 96.5339 560310.0020 3.6109 3.4553 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6270000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6270000 WRITING COORDINATES TO RESTART FILE AT STEP 6270000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6270000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6271000 -379.091 -13.3153 124.934 -13.3153 -306.775 -36.199 124.934 -36.1987 -219.388 GPRESSURE: 6271000 -383.532 -4.87303 40.1992 -37.6179 -299.284 -69.1621 137.95 -75.5118 -137.591 PRESSAVG: 6271000 0.422997 5.85424 -13.4184 5.85422 -22.0649 -7.41466 -13.4185 -7.41465 18.3309 GPRESSAVG: 6271000 0.578303 5.47918 -13.446 5.65666 -22.1782 -7.38157 -13.4838 -7.7669 18.2485 TIMING: 6271000 CPU: 16409.2, 0.00274186/step Wall: 16409.2, 0.00274186/step, 2.84011 hours remaining, 208.039062 MB of memory in use. ENERGY: 6271000 631.3676 1760.5611 1713.4791 102.6361 -212228.5224 18004.9908 0.0000 0.0000 34618.2895 -155397.1983 300.2278 -190015.4878 -155307.3337 299.1419 -301.7512 -273.4688 561935.5425 -1.1037 -1.1172 PRESSURE: 6272000 3.72755 -26.4776 -200.336 -26.477 -25.3161 -14.81 -200.336 -14.8108 146.497 GPRESSURE: 6272000 45.5337 68.1338 -190.634 -118.285 71.4571 -46.6938 -187.965 27.6388 115.589 PRESSAVG: 6272000 10.7641 -37.3439 -25.1771 -37.3439 -36.3515 -4.45458 -25.1771 -4.45459 38.3758 GPRESSAVG: 6272000 10.9285 -37.3146 -25.5593 -37.3011 -36.0785 -4.23668 -25.0729 -4.45758 38.1135 TIMING: 6272000 CPU: 16411.7, 0.00256998/step Wall: 16411.7, 0.00256998/step, 2.66136 hours remaining, 208.039062 MB of memory in use. ENERGY: 6272000 604.1035 1760.2721 1704.3478 100.3393 -212799.1200 18426.2406 0.0000 0.0000 34642.3708 -155561.4459 300.4366 -190203.8167 -155467.8792 298.0831 41.6363 77.5266 560046.6294 4.2628 4.3212 LDB: ============= START OF LOAD BALANCING ============== 16415.7 LDB: ============== END OF LOAD BALANCING =============== 16415.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16415.7 LDB: ============= START OF LOAD BALANCING ============== 16415.9 LDB: Largest compute 5794 load 0.020253 is 16.9% of average load 0.119615 LDB: Average compute 0.001358 is 1.1% of average load 0.119615 LDB: TIME 16415.9 LOAD: AVG 0.119615 MAX 0.160167 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.5 MB LDB: TIME 16415.9 LOAD: AVG 0.119615 MAX 0.160167 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.5 MB LDB: TIME 16415.9 LOAD: AVG 0.119615 MAX 0.160167 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.5 MB LDB: ============== END OF LOAD BALANCING =============== 16415.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16415.9 PRESSURE: 6273000 -135.298 -93.0302 135.428 -93.0311 -98.4297 -33.8143 135.428 -33.8149 -291.127 GPRESSURE: 6273000 -130.999 -162.577 200.324 -21.6852 -46.4077 -82.1844 22.2078 -21.123 -248.186 PRESSAVG: 6273000 -16.6834 -22.0321 -14.201 -22.0321 40.6053 11.9408 -14.201 11.9407 -12.8703 GPRESSAVG: 6273000 -16.886 -21.9068 -14.252 -21.8949 40.0642 12.1365 -14.2665 11.9959 -12.2775 TIMING: 6273000 CPU: 16414.3, 0.00257893/step Wall: 16414.3, 0.00257893/step, 2.66991 hours remaining, 208.339844 MB of memory in use. ENERGY: 6273000 621.9601 1757.8994 1710.0462 95.2140 -212211.1782 18178.3452 0.0000 0.0000 34328.8243 -155518.8890 297.7174 -189847.7134 -155419.5908 298.7724 -174.9516 -141.8641 563212.8943 3.6839 3.6336 PRESSURE: 6274000 -139.172 177.905 -66.4012 177.906 178.338 -30.0032 -66.4015 -30.0035 172.902 GPRESSURE: 6274000 -96.8312 190.194 -108.606 102.646 196.799 -44.701 -8.54936 -13.8792 219.657 PRESSAVG: 6274000 -25.8722 32.4451 11.4539 32.4451 31.4222 3.35188 11.4539 3.35189 15.6753 GPRESSAVG: 6274000 -25.8569 32.0453 11.8179 32.2255 31.5101 3.18179 11.6933 3.24622 15.318 TIMING: 6274000 CPU: 16416.9, 0.00257146/step Wall: 16416.9, 0.00257146/step, 2.66146 hours remaining, 208.542969 MB of memory in use. ENERGY: 6274000 567.5071 1795.5413 1724.3749 110.6606 -212233.1089 18206.5280 0.0000 0.0000 34366.3065 -155462.1905 298.0424 -189828.4970 -155374.3848 298.8405 70.6893 106.5415 561240.0394 7.0751 6.9904 PRESSURE: 6275000 -97.975 9.46908 169.942 9.46918 81.2402 -86.0681 169.941 -86.0686 -245.483 GPRESSURE: 6275000 -18.2798 62.1676 119.844 -25.1757 83.0499 -94.0499 102.367 -165.038 -214.144 PRESSAVG: 6275000 10.8509 18.5303 -10.3401 18.5303 35.5068 -45.7682 -10.3401 -45.7682 -14.4077 GPRESSAVG: 6275000 11.0219 19.0041 -10.5919 18.4651 35.3542 -45.4417 -10.2973 -45.3985 -14.3029 TIMING: 6275000 CPU: 16419.5, 0.00257354/step Wall: 16419.5, 0.00257354/step, 2.6629 hours remaining, 208.542969 MB of memory in use. ENERGY: 6275000 632.4617 1729.4638 1726.2450 106.6102 -212163.2519 18254.8685 0.0000 0.0000 34570.7873 -155142.8155 299.8158 -189713.6028 -155045.4620 299.4123 -87.4061 -49.7912 562792.9138 10.6500 10.6911 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6275000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6275000 WRITING COORDINATES TO RESTART FILE AT STEP 6275000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6275000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6276000 -17.8203 22.0844 -32.7748 22.084 -100.055 -200.696 -32.7748 -200.696 64.0179 GPRESSURE: 6276000 1.32278 15.2713 3.08401 27.773 -84.5539 -101.935 -31.3548 -251.387 123.228 PRESSAVG: 6276000 14.5688 34.9083 9.3562 34.9083 0.708972 -0.737239 9.3562 -0.7372 -25.0233 GPRESSAVG: 6276000 14.6554 35.1522 9.29994 34.7461 0.763268 -1.15232 9.02799 -0.981961 -25.1474 TIMING: 6276000 CPU: 16422.1, 0.00259345/step Wall: 16422.1, 0.00259345/step, 2.68278 hours remaining, 208.542969 MB of memory in use. ENERGY: 6276000 588.4259 1814.2558 1734.5108 115.6149 -212089.4315 18254.1232 0.0000 0.0000 34363.1826 -155219.3182 298.0153 -189582.5009 -155122.9678 299.9502 -17.9525 13.3322 565099.6755 -3.2485 -3.2429 LDB: ============= START OF LOAD BALANCING ============== 16426 LDB: ============== END OF LOAD BALANCING =============== 16426 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16426 LDB: ============= START OF LOAD BALANCING ============== 16426.2 LDB: Largest compute 5837 load 0.019128 is 16.0% of average load 0.119601 LDB: Average compute 0.001350 is 1.1% of average load 0.119601 LDB: TIME 16426.2 LOAD: AVG 0.119601 MAX 0.159876 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.559 MB LDB: TIME 16426.2 LOAD: AVG 0.119601 MAX 0.159876 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.676 MB LDB: TIME 16426.2 LOAD: AVG 0.119601 MAX 0.159876 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.676 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16426.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16426.3 PRESSURE: 6277000 -60.4315 -43.0105 -66.6988 -43.0109 147.113 36.1311 -66.6988 36.1306 -75.8579 GPRESSURE: 6277000 -30.7795 -15.0924 -105.969 -51.4022 161.343 -26.2554 23.3532 30.5316 -18.9531 PRESSAVG: 6277000 -2.47885 28.1554 10.2128 28.1554 -0.0759524 -0.693747 10.2128 -0.693766 -10.3475 GPRESSAVG: 6277000 -2.37549 28.0967 10.4592 28.5557 0.160681 -0.544749 10.2639 -1.00711 -10.5904 TIMING: 6277000 CPU: 16424.6, 0.0025876/step Wall: 16424.6, 0.0025876/step, 2.67601 hours remaining, 207.910156 MB of memory in use. ENERGY: 6277000 576.5441 1768.1691 1741.9172 101.5129 -212380.9711 18400.5925 0.0000 0.0000 34489.4799 -155302.7554 299.1107 -189792.2353 -155208.6966 299.5095 3.6080 37.2033 563866.3973 -4.3008 -4.2684 PRESSURE: 6278000 -4.30267 14.6805 -42.3589 14.6811 58.3425 -41.6853 -42.3581 -41.6855 -132.707 GPRESSURE: 6278000 26.8639 74.4757 -34.8396 -59.7893 17.9572 -10.316 16.8775 -118.691 -29.5932 PRESSAVG: 6278000 16.1103 -1.85354 31.5101 -1.85354 -4.64243 16.677 31.5101 16.677 8.51312 GPRESSAVG: 6278000 15.9647 -2.21698 31.6024 -2.1185 -4.85168 16.2963 31.7082 17.2 8.92529 TIMING: 6278000 CPU: 16427.2, 0.00256842/step Wall: 16427.2, 0.00256842/step, 2.65546 hours remaining, 208.113281 MB of memory in use. ENERGY: 6278000 584.1043 1792.0775 1700.7644 106.5007 -212345.9221 18335.4970 0.0000 0.0000 34642.5416 -155184.4367 300.4381 -189826.9783 -155082.3597 299.7824 -26.2224 5.0760 562189.6733 6.6603 6.6794 PRESSURE: 6279000 -52.6709 -27.9178 130.823 -27.9176 -57.408 70.4705 130.824 70.4694 -159.243 GPRESSURE: 6279000 -7.2354 40.9527 62.3651 -50.6591 -22.6841 83.2718 181.081 69.2898 -138.49 PRESSAVG: 6279000 19.2618 -17.7287 29.4058 -17.7288 -5.35586 -9.54633 29.4058 -9.54633 -13.4896 GPRESSAVG: 6279000 19.4291 -17.7364 29.5782 -17.915 -5.14216 -9.48978 29.1184 -9.84546 -13.6928 TIMING: 6279000 CPU: 16429.8, 0.00256406/step Wall: 16429.8, 0.00256406/step, 2.65024 hours remaining, 208.113281 MB of memory in use. ENERGY: 6279000 605.0269 1780.7678 1738.9927 108.1406 -211759.8406 17940.0492 0.0000 0.0000 34472.3696 -155114.4938 298.9623 -189586.8634 -155021.5004 300.1903 -89.7741 -56.1364 562194.3614 0.1388 0.1981 PRESSURE: 6280000 -60.9567 -31.0324 14.6479 -31.0332 -17.7357 -118.992 14.649 -118.992 112.33 GPRESSURE: 6280000 -12.3312 -32.57 7.32324 -67.9051 -29.7008 -89.5166 34.8432 -60.3552 172.184 PRESSAVG: 6280000 -16.0393 -17.1192 -20.1297 -17.1191 19.4337 28.8519 -20.1298 28.8519 -8.86171 GPRESSAVG: 6280000 -16.0534 -17.2536 -20.0413 -17.0107 19.2549 29.1479 -20.1324 28.6641 -8.65409 TIMING: 6280000 CPU: 16432.3, 0.0025675/step Wall: 16432.3, 0.0025675/step, 2.65309 hours remaining, 208.113281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6280000 605.1559 1768.6052 1739.5655 113.2972 -212370.3412 18299.6938 0.0000 0.0000 34374.2683 -155469.7553 298.1115 -189844.0236 -155371.7634 299.5623 11.2126 43.3841 562917.0326 -1.8225 -1.8175 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6280000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6280000 WRITING COORDINATES TO RESTART FILE AT STEP 6280000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6280000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 16436.4 LDB: ============== END OF LOAD BALANCING =============== 16436.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16436.4 LDB: ============= START OF LOAD BALANCING ============== 16436.6 LDB: Largest compute 5794 load 0.018965 is 15.9% of average load 0.119624 LDB: Average compute 0.001346 is 1.1% of average load 0.119624 LDB: TIME 16436.6 LOAD: AVG 0.119624 MAX 0.160656 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.312 MB LDB: TIME 16436.6 LOAD: AVG 0.119624 MAX 0.160656 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.348 MB LDB: TIME 16436.6 LOAD: AVG 0.119624 MAX 0.160656 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.348 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16436.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16436.6 PRESSURE: 6281000 14.115 -68.4621 30.9239 -68.4611 13.1718 -33.086 30.9245 -33.0856 -97.066 GPRESSURE: 6281000 -21.5447 -182.882 54.4262 -24.0446 72.6815 44.0786 -3.9929 -172.706 -21.215 PRESSAVG: 6281000 -28.0863 -5.22425 14.6487 -5.22423 40.8561 2.23376 14.6487 2.23373 -0.456215 GPRESSAVG: 6281000 -27.945 -5.04133 14.6123 -5.74157 40.9067 2.22741 14.6878 2.64059 -0.683722 TIMING: 6281000 CPU: 16435, 0.00266882/step Wall: 16435, 0.00266882/step, 2.75704 hours remaining, 208.917969 MB of memory in use. ENERGY: 6281000 616.5704 1787.7321 1744.4134 93.6956 -211865.0819 17994.0132 0.0000 0.0000 34440.8661 -155187.7910 298.6891 -189628.6571 -155085.9651 299.5657 -23.2597 9.9739 561376.9744 4.1045 4.0927 PRESSURE: 6282000 134.952 -47.2209 92.4434 -47.2206 95.05 -26.0671 92.4447 -26.0659 -60.2436 GPRESSURE: 6282000 156.429 0.215596 52.5702 -33.2958 129.856 74.7659 129.059 -49.7984 -23.6625 PRESSAVG: 6282000 11.8774 -16.1253 22.5174 -16.1253 -27.6771 13.2288 22.5174 13.2288 17.0303 GPRESSAVG: 6282000 11.8091 -15.9555 22.1673 -15.8514 -27.5365 13.1758 23.0232 13.0411 16.9668 TIMING: 6282000 CPU: 16437.6, 0.00257655/step Wall: 16437.6, 0.00257655/step, 2.66101 hours remaining, 209.191406 MB of memory in use. ENERGY: 6282000 597.3640 1760.4120 1722.3285 112.3578 -212234.7132 18365.1856 0.0000 0.0000 34420.7509 -155256.3142 298.5146 -189677.0651 -155155.5863 299.6521 56.5862 87.5410 562043.2478 0.4102 0.4131 PRESSURE: 6283000 -363.276 104.484 -115.585 104.483 -169.282 -35.4678 -115.584 -35.4674 -166.008 GPRESSURE: 6283000 -360.326 107.838 -78.1328 37.263 -102.446 -73.4476 -115.816 -8.60364 -132.825 PRESSAVG: 6283000 -26.6294 14.7117 0.127282 14.7118 13.0755 27.0878 0.127311 27.0878 7.39344 GPRESSAVG: 6283000 -26.5289 14.3688 0.390072 14.5666 13.122 27.0891 -0.21531 26.9588 7.49905 TIMING: 6283000 CPU: 16440.2, 0.00256852/step Wall: 16440.2, 0.00256852/step, 2.652 hours remaining, 209.191406 MB of memory in use. ENERGY: 6283000 598.7015 1809.6387 1701.0490 108.4402 -212015.1780 18103.5539 0.0000 0.0000 34298.5808 -155395.2139 297.4551 -189693.7947 -155297.8606 299.3785 -232.8553 -198.5323 563795.9438 -2.0535 -1.9693 PRESSURE: 6284000 -94.8196 262.433 -44.1653 262.433 185.485 208.21 -44.1653 208.211 139.789 GPRESSURE: 6284000 -67.4788 236.101 -68.8966 272.694 227.929 283.112 -32.5963 193.46 161.699 PRESSAVG: 6284000 -5.49424 13.9893 -27.5557 13.9893 -8.09347 15.6968 -27.5557 15.6968 15.1087 GPRESSAVG: 6284000 -5.75136 13.7758 -27.2807 14.47 -8.19605 15.8892 -27.7044 15.697 15.4813 TIMING: 6284000 CPU: 16442.7, 0.00256902/step Wall: 16442.7, 0.00256902/step, 2.6518 hours remaining, 209.191406 MB of memory in use. ENERGY: 6284000 625.5261 1789.5023 1721.6089 98.1963 -212994.2287 18377.4685 0.0000 0.0000 34768.3521 -155613.5744 301.5292 -190381.9265 -155519.3919 298.9314 76.8180 107.3829 558642.4069 0.5070 0.5113 LDB: ============= START OF LOAD BALANCING ============== 16446.7 LDB: ============== END OF LOAD BALANCING =============== 16446.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16446.7 LDB: ============= START OF LOAD BALANCING ============== 16446.9 LDB: Largest compute 5794 load 0.017067 is 14.3% of average load 0.119535 LDB: Average compute 0.001345 is 1.1% of average load 0.119535 LDB: TIME 16446.9 LOAD: AVG 0.119535 MAX 0.161303 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.047 MB LDB: TIME 16446.9 LOAD: AVG 0.119535 MAX 0.161303 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.25 MB LDB: TIME 16446.9 LOAD: AVG 0.119535 MAX 0.161303 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.25 MB LDB: ============== END OF LOAD BALANCING =============== 16446.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16446.9 PRESSURE: 6285000 70.8413 2.02383 85.2765 2.02304 -53.9799 -34.2281 85.2765 -34.2275 -176.987 GPRESSURE: 6285000 59.1302 -52.8584 44.0624 80.082 7.16349 -51.8592 103.604 -7.63606 -125.603 PRESSAVG: 6285000 -6.4712 27.8049 -16.9505 27.8049 31.154 -6.6095 -16.9505 -6.60947 -18.9914 GPRESSAVG: 6285000 -6.30814 27.962 -17.8118 27.8305 31.2842 -6.744 -16.4088 -6.35176 -19.18 TIMING: 6285000 CPU: 16445.3, 0.00259101/step Wall: 16445.3, 0.00259101/step, 2.67378 hours remaining, 206.878906 MB of memory in use. ENERGY: 6285000 583.8766 1754.4116 1717.2554 92.2565 -212586.3781 18328.9336 0.0000 0.0000 34337.6378 -155772.0067 297.7938 -190109.6445 -155674.1054 297.6974 -53.3751 -19.7699 562956.5680 1.8971 1.9320 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6285000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6285000 WRITING COORDINATES TO RESTART FILE AT STEP 6285000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6285000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6286000 132.255 91.7709 -21.3991 91.7703 -31.0131 11.6795 -21.399 11.6798 158.913 GPRESSURE: 6286000 177.31 80.7381 -49.6621 117.784 19.1457 -37.1017 56.6923 58.9049 171.05 PRESSAVG: 6286000 -26.4233 10.3886 -9.3286 10.3886 15.4061 -10.789 -9.3286 -10.789 4.00054 GPRESSAVG: 6286000 -26.2062 10.248 -8.62563 10.2637 15.142 -10.9003 -9.61567 -10.6942 4.17401 TIMING: 6286000 CPU: 16447.9, 0.00261346/step Wall: 16447.9, 0.00261346/step, 2.69622 hours remaining, 207.082031 MB of memory in use. ENERGY: 6286000 567.9886 1823.0101 1720.1090 104.6776 -212983.3582 18514.2790 0.0000 0.0000 34564.0810 -155689.2127 299.7576 -190253.2938 -155598.8056 298.0973 86.7184 122.5020 561750.1343 -2.3389 -2.2967 PRESSURE: 6287000 -279.706 -85.5751 29.6466 -85.5734 -129.899 41.2488 29.6461 41.248 -24.3256 GPRESSURE: 6287000 -233.58 -121.113 56.0472 -84.0964 -67.4766 36.9738 64.9858 79.9211 -34.2396 PRESSAVG: 6287000 4.81484 7.01217 -9.85596 7.01221 -7.93308 -8.28519 -9.85595 -8.28521 4.82667 GPRESSAVG: 6287000 4.89711 7.19607 -9.99106 6.6355 -7.54398 -7.89925 -9.85548 -8.5138 4.40872 TIMING: 6287000 CPU: 16450.5, 0.00256865/step Wall: 16450.5, 0.00256865/step, 2.64928 hours remaining, 207.082031 MB of memory in use. ENERGY: 6287000 604.6256 1772.0693 1706.3327 109.7773 -212265.8883 17935.5868 0.0000 0.0000 34348.0152 -155789.4814 297.8838 -190137.4966 -155693.3889 298.0527 -144.6435 -111.7653 562047.6702 0.5695 0.5873 PRESSURE: 6288000 -10.709 165.592 -76.4053 165.591 -355.076 91.0818 -76.4051 91.0812 -16.5775 GPRESSURE: 6288000 -12.3435 139.847 -57.4693 159.365 -310.978 81.0393 -144.367 50.9442 42.8504 PRESSAVG: 6288000 -24.3333 -25.0881 13.0123 -25.0882 12.6749 1.56033 13.0123 1.56035 14.3041 GPRESSAVG: 6288000 -24.2677 -25.1934 13.1535 -24.8286 12.2162 1.43556 13.2479 1.88164 14.6379 TIMING: 6288000 CPU: 16453.1, 0.00256421/step Wall: 16453.1, 0.00256421/step, 2.64398 hours remaining, 207.082031 MB of memory in use. ENERGY: 6288000 592.5399 1726.1747 1733.4859 106.9477 -212429.7315 18153.0668 0.0000 0.0000 34280.7738 -155836.7426 297.3006 -190117.5164 -155740.9897 298.0192 -127.4542 -93.4905 562128.6703 0.8819 0.8621 LDB: ============= START OF LOAD BALANCING ============== 16457 LDB: ============== END OF LOAD BALANCING =============== 16457 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16457 LDB: ============= START OF LOAD BALANCING ============== 16457.2 LDB: Largest compute 5837 load 0.017997 is 15.0% of average load 0.119686 LDB: Average compute 0.001347 is 1.1% of average load 0.119686 LDB: TIME 16457.3 LOAD: AVG 0.119686 MAX 0.161525 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.191 MB LDB: TIME 16457.3 LOAD: AVG 0.119686 MAX 0.161525 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.211 MB LDB: TIME 16457.3 LOAD: AVG 0.119686 MAX 0.161525 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.211 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16457.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16457.3 PRESSURE: 6289000 99.016 109.942 -106.063 109.944 -135.907 45.2217 -106.063 45.2208 4.58633 GPRESSURE: 6289000 92.9303 104.151 -147.856 172.507 -97.0582 -7.0172 -188.686 44.5246 77.3706 PRESSAVG: 6289000 15.1495 -30.4274 -14.937 -30.4274 -38.5687 18.2164 -14.937 18.2164 32.3598 GPRESSAVG: 6289000 15.1332 -30.4468 -15.0756 -30.0298 -38.7741 18.2134 -15.6853 17.9786 32.3586 TIMING: 6289000 CPU: 16455.6, 0.00258115/step Wall: 16455.6, 0.00258115/step, 2.66073 hours remaining, 208.398438 MB of memory in use. ENERGY: 6289000 615.0975 1790.4091 1683.6202 90.0684 -212326.5369 18296.5954 0.0000 0.0000 34381.0533 -155469.6931 298.1703 -189850.7464 -155386.5833 298.2980 -10.7682 24.4142 561640.1969 2.9802 2.9059 PRESSURE: 6290000 -160.473 18.5792 4.28146 18.5805 -17.4859 -50.5588 4.28133 -50.5578 -329.788 GPRESSURE: 6290000 -128.449 78.6773 31.0822 103.366 -2.79651 -94.1294 20.2804 31.343 -277.223 PRESSAVG: 6290000 8.68603 -10.4178 -20.6107 -10.4177 -1.77116 9.26525 -20.6107 9.26527 -3.41096 GPRESSAVG: 6290000 8.20622 -10.2542 -20.5268 -10.4219 -1.58257 8.74328 -20.2646 9.35429 -3.23366 TIMING: 6290000 CPU: 16458.2, 0.00255891/step Wall: 16458.2, 0.00255891/step, 2.6371 hours remaining, 208.398438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6290000 594.4333 1820.6718 1730.8495 99.7667 -212346.0174 18157.2058 0.0000 0.0000 34557.1496 -155385.9407 299.6975 -189943.0903 -155291.8001 299.4557 -169.2490 -136.1562 561506.2189 1.1680 1.1300 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6290000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6290000 WRITING COORDINATES TO RESTART FILE AT STEP 6290000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6290000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6291000 12.5276 127.594 19.6818 127.595 -161.492 4.94144 19.6815 4.94094 -168.219 GPRESSURE: 6291000 15.0777 179.559 -33.6208 161.5 -130.646 10.6232 60.9834 8.45939 -114.017 PRESSAVG: 6291000 -0.56957 -16.811 52.4248 -16.8111 15.427 -6.79197 52.4248 -6.79202 -14.2847 GPRESSAVG: 6291000 0.0410341 -16.3876 52.5274 -17.1816 15.0922 -6.49715 52.1115 -6.59585 -14.5414 TIMING: 6291000 CPU: 16460.8, 0.00257766/step Wall: 16460.8, 0.00257766/step, 2.6557 hours remaining, 208.523438 MB of memory in use. ENERGY: 6291000 636.1856 1831.6354 1729.0889 96.5723 -212363.7579 18367.4390 0.0000 0.0000 34396.0003 -155306.8364 298.3000 -189702.8367 -155212.3683 299.1473 -105.7278 -76.5283 562155.0665 0.1909 0.1973 PRESSURE: 6292000 -152.839 -37.818 -181.418 -37.8179 148.629 35.6198 -181.418 35.6209 298.165 GPRESSURE: 6292000 -64.881 5.94366 -213.713 -100.922 94.9282 35.0798 -136.241 48.8646 364.555 PRESSAVG: 6292000 7.01978 10.192 -22.1615 10.192 15.7655 3.70543 -22.1615 3.70542 -6.11315 GPRESSAVG: 6292000 6.65826 10.1439 -22.3327 10.385 15.9468 3.8013 -21.8106 3.19939 -5.85657 TIMING: 6292000 CPU: 16463.3, 0.00256599/step Wall: 16463.3, 0.00256599/step, 2.64297 hours remaining, 208.523438 MB of memory in use. ENERGY: 6292000 614.6849 1781.8207 1708.5099 106.0048 -212521.3542 18537.8956 0.0000 0.0000 34557.6369 -155214.8013 299.7017 -189772.4382 -155117.5430 299.6860 97.9849 131.5341 561375.4837 5.5574 5.5828 LDB: ============= START OF LOAD BALANCING ============== 16467.3 LDB: ============== END OF LOAD BALANCING =============== 16467.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16467.3 LDB: ============= START OF LOAD BALANCING ============== 16467.5 LDB: Largest compute 5837 load 0.018046 is 15.1% of average load 0.119635 LDB: Average compute 0.001346 is 1.1% of average load 0.119635 LDB: TIME 16467.5 LOAD: AVG 0.119635 MAX 0.162115 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.613 MB LDB: TIME 16467.5 LOAD: AVG 0.119635 MAX 0.162115 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.82 MB LDB: TIME 16467.5 LOAD: AVG 0.119635 MAX 0.162115 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.82 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16467.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16467.5 PRESSURE: 6293000 4.60476 -111.539 60.6792 -111.539 -125.234 -176.008 60.6807 -176.009 -283.479 GPRESSURE: 6293000 39.3644 -172.154 75.7688 -47.8553 -113.833 -213.522 -35.1572 -142.614 -236.558 PRESSAVG: 6293000 -18.1408 9.72116 12.2844 9.72115 11.7125 -9.21755 12.2844 -9.21755 17.4132 GPRESSAVG: 6293000 -17.9625 9.6907 12.119 9.95846 11.7547 -9.50245 11.9866 -8.8159 17.2393 TIMING: 6293000 CPU: 16465.9, 0.00257564/step Wall: 16465.9, 0.00257564/step, 2.65219 hours remaining, 209.667969 MB of memory in use. ENERGY: 6293000 596.5187 1804.4234 1717.4123 110.1657 -212292.7231 17982.1181 0.0000 0.0000 34368.4600 -155713.6249 298.0611 -190082.0849 -155621.0628 298.9788 -134.7026 -103.6756 562085.2134 3.6617 3.6772 PRESSURE: 6294000 -245.714 -15.1138 -120.41 -15.1126 -272.801 110.348 -120.411 110.348 -173.165 GPRESSURE: 6294000 -141.116 -84.3716 -158.297 -75.9369 -337.366 130.124 -127.049 89.302 -114.98 PRESSAVG: 6294000 -5.69194 -7.66555 29.1677 -7.66552 9.38021 -4.5695 29.1677 -4.56947 -15.8241 GPRESSAVG: 6294000 -5.80905 -8.10995 28.6265 -7.74398 9.56105 -4.06325 29.7481 -5.15438 -15.8749 TIMING: 6294000 CPU: 16468.5, 0.00257438/step Wall: 16468.5, 0.00257438/step, 2.65018 hours remaining, 209.738281 MB of memory in use. ENERGY: 6294000 641.1371 1734.5343 1728.2958 94.8908 -212170.9174 18113.2994 0.0000 0.0000 34604.8362 -155253.9238 300.1111 -189858.7600 -155163.0424 298.6109 -230.5600 -197.8208 561591.8364 -4.0453 -4.0410 PRESSURE: 6295000 119.436 -60.1754 -92.6805 -60.1756 -173.068 -196.865 -92.6805 -196.864 202.333 GPRESSURE: 6295000 125.033 -51.4892 -66.5513 -5.77319 -64.5496 -174.778 -83.8103 -292.883 190.804 PRESSAVG: 6295000 -5.54408 -11.269 -55.7719 -11.269 0.484823 -18.0093 -55.7719 -18.0093 4.43649 GPRESSAVG: 6295000 -5.34606 -11.0152 -55.0798 -11.4871 0.319398 -18.1713 -55.9619 -17.8298 4.51547 TIMING: 6295000 CPU: 16471.1, 0.00257281/step Wall: 16471.1, 0.00257281/step, 2.64785 hours remaining, 210.218750 MB of memory in use. ENERGY: 6295000 600.8249 1749.2005 1740.3438 113.4534 -212774.2017 18314.4005 0.0000 0.0000 34556.9616 -155699.0170 299.6959 -190255.9786 -155598.0659 299.4127 49.5671 83.7622 558886.5678 -0.2076 -0.1704 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6295000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6295000 WRITING COORDINATES TO RESTART FILE AT STEP 6295000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6295000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6296000 154.512 51.7043 194.646 51.7036 174.464 -107.722 194.647 -107.722 -159.432 GPRESSURE: 6296000 219.727 150.744 187.231 27.7151 174.121 -79.7096 210.174 -130.991 -128.207 PRESSAVG: 6296000 15.0763 -13.8375 -16.3108 -13.8376 -4.12208 -5.4779 -16.3108 -5.47787 -1.41881 GPRESSAVG: 6296000 15.1694 -13.8633 -16.6479 -13.5014 -3.92013 -5.35139 -16.1111 -5.25338 -1.42937 TIMING: 6296000 CPU: 16473.7, 0.00266179/step Wall: 16473.7, 0.00266179/step, 2.73868 hours remaining, 210.343750 MB of memory in use. ENERGY: 6296000 598.2754 1791.9450 1716.8054 101.2812 -213144.6695 18565.7488 0.0000 0.0000 34509.3732 -155861.2405 299.2832 -190370.6137 -155775.0867 298.6913 56.5145 88.5471 560644.7980 3.1785 3.2733 LDB: ============= START OF LOAD BALANCING ============== 16477.7 LDB: ============== END OF LOAD BALANCING =============== 16477.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16477.7 LDB: ============= START OF LOAD BALANCING ============== 16477.9 LDB: Largest compute 5837 load 0.019655 is 16.4% of average load 0.119574 LDB: Average compute 0.001348 is 1.1% of average load 0.119574 LDB: TIME 16477.9 LOAD: AVG 0.119574 MAX 0.160157 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.305 MB LDB: TIME 16477.9 LOAD: AVG 0.119574 MAX 0.160157 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.453 MB LDB: TIME 16477.9 LOAD: AVG 0.119574 MAX 0.160157 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.453 MB LDB: ============== END OF LOAD BALANCING =============== 16477.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16477.9 PRESSURE: 6297000 -237.132 -84.0325 56.871 -84.031 64.2096 -39.9069 56.8712 -39.9072 -44.7052 GPRESSURE: 6297000 -203.319 -18.3645 -60.2531 -106.555 154.804 -101.63 104.313 14.2023 -60.0758 PRESSAVG: 6297000 11.5528 3.51303 0.589615 3.51301 23.5231 11.8582 0.589619 11.8582 -27.1827 GPRESSAVG: 6297000 11.576 3.3624 0.423631 3.45955 23.5528 12.0605 0.187594 11.7967 -27.1769 TIMING: 6297000 CPU: 16476.3, 0.00259204/step Wall: 16476.3, 0.00259204/step, 2.6662 hours remaining, 208.328125 MB of memory in use. ENERGY: 6297000 604.9145 1767.8582 1702.0701 113.6030 -212234.1052 18150.1980 0.0000 0.0000 34437.3202 -155458.1411 298.6583 -189895.4614 -155369.6276 298.9098 -72.5426 -36.1972 562255.8160 2.6311 2.6506 PRESSURE: 6298000 175.26 39.9802 -39.9884 39.9817 125.11 29.445 -39.9881 29.4445 -109.074 GPRESSURE: 6298000 217.199 95.3027 -30.1423 -54.9016 124.127 -72.1823 14.9807 88.3239 -49.7433 PRESSAVG: 6298000 22.238 -8.44588 -4.6915 -8.44589 10.5509 -18.8176 -4.69153 -18.8176 -20.0689 GPRESSAVG: 6298000 22.294 -8.24424 -4.19837 -8.85789 10.6465 -18.9956 -4.5721 -18.861 -19.9927 TIMING: 6298000 CPU: 16478.9, 0.00257219/step Wall: 16478.9, 0.00257219/step, 2.64507 hours remaining, 208.531250 MB of memory in use. ENERGY: 6298000 624.2399 1812.3522 1743.1491 106.4448 -212431.5037 18370.7796 0.0000 0.0000 34634.2830 -155140.2552 300.3665 -189774.5382 -155051.7444 299.5086 63.7655 97.1943 562388.5805 4.2400 4.3159 PRESSURE: 6299000 133.842 117.143 -69.403 117.143 314.979 62.6021 -69.4036 62.6011 123.851 GPRESSURE: 6299000 176.856 123.856 -157.663 116.952 374.705 100.746 -59.8169 3.69051 113.279 PRESSAVG: 6299000 18.4084 31.2814 -14.6893 31.2814 25.7675 11.0176 -14.6894 11.0176 -33.9842 GPRESSAVG: 6299000 18.1217 31.2489 -14.832 31.7499 25.7627 10.6721 -14.7721 11.0371 -33.9158 TIMING: 6299000 CPU: 16481.5, 0.00256901/step Wall: 16481.5, 0.00256901/step, 2.64109 hours remaining, 208.531250 MB of memory in use. ENERGY: 6299000 608.2701 1847.0291 1700.8628 96.5495 -212418.6226 18495.9281 0.0000 0.0000 34849.6651 -154820.3179 302.2344 -189669.9830 -154725.6444 300.2523 190.8907 221.6135 561888.4126 3.3972 3.3229 PRESSURE: 6300000 -194.628 -166.681 62.5462 -166.681 151.869 -14.0665 62.5458 -14.0666 -55.7251 GPRESSURE: 6300000 -112.081 -218.776 14.2527 -109.491 162.425 -129.088 80.1481 -57.0139 -55.1777 PRESSAVG: 6300000 -12.7668 -22.3719 17.7913 -22.3718 48.4768 -8.49211 17.7913 -8.49212 -20.6961 GPRESSAVG: 6300000 -12.3789 -21.9816 17.7191 -22.2953 48.1997 -8.54955 18.0989 -8.20801 -20.7709 TIMING: 6300000 CPU: 16484, 0.00256526/step Wall: 16484, 0.00256526/step, 2.63652 hours remaining, 208.531250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6300000 607.6285 1837.4701 1705.6804 86.8199 -212294.7681 18312.7340 0.0000 0.0000 34730.7772 -155013.6580 301.2033 -189744.4353 -154917.3768 300.7656 -32.8279 -1.6114 562134.3148 5.0046 5.0166 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6300000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6300000 WRITING COORDINATES TO RESTART FILE AT STEP 6300000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6300000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 16488.2 LDB: ============== END OF LOAD BALANCING =============== 16488.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16488.2 LDB: ============= START OF LOAD BALANCING ============== 16488.4 LDB: Largest compute 5837 load 0.018527 is 15.5% of average load 0.119562 LDB: Average compute 0.001350 is 1.1% of average load 0.119562 LDB: TIME 16488.4 LOAD: AVG 0.119562 MAX 0.161218 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.09 MB LDB: TIME 16488.4 LOAD: AVG 0.119562 MAX 0.161218 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.297 MB LDB: TIME 16488.4 LOAD: AVG 0.119562 MAX 0.161218 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.297 MB LDB: ============== END OF LOAD BALANCING =============== 16488.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16488.4 PRESSURE: 6301000 -287.887 -34.1935 -23.233 -34.195 -356.837 -136.497 -23.2334 -136.499 -110.838 GPRESSURE: 6301000 -285.507 -8.47982 -10.3504 3.24963 -321.443 -119.558 -13.0414 -77.1456 -39.5357 PRESSAVG: 6301000 -19.2411 6.82426 2.38468 6.82431 -4.08531 0.786716 2.38467 0.78677 33.6479 GPRESSAVG: 6301000 -19.3951 5.96897 2.4365 6.95289 -3.94913 0.832896 2.40098 0.516918 33.5263 TIMING: 6301000 CPU: 16486.8, 0.00278308/step Wall: 16486.8, 0.00278308/step, 2.85962 hours remaining, 208.957031 MB of memory in use. ENERGY: 6301000 626.7562 1753.5731 1711.8685 97.5006 -211556.6991 17995.2176 0.0000 0.0000 34431.1812 -154940.6019 298.6051 -189371.7831 -154840.9313 300.1764 -251.8538 -215.4951 563839.4921 3.4405 3.3940 PRESSURE: 6302000 -64.981 26.0506 -154.713 26.0521 -327.287 4.61499 -154.713 4.61528 -102.403 GPRESSURE: 6302000 -68.0538 73.4129 -172.97 -50.132 -308.455 22.6431 -114.466 -22.5399 -21.2506 PRESSAVG: 6302000 44.639 -5.42829 40.1824 -5.42829 -33.144 -14.4441 40.1823 -14.4441 -3.21493 GPRESSAVG: 6302000 44.3346 -4.8086 40.3684 -5.58231 -32.895 -14.8936 40.2588 -14.3461 -3.14639 TIMING: 6302000 CPU: 16489.4, 0.00256618/step Wall: 16489.4, 0.00256618/step, 2.63604 hours remaining, 209.195312 MB of memory in use. ENERGY: 6302000 602.3816 1850.8283 1715.8996 89.1374 -211971.3804 17943.2925 0.0000 0.0000 34602.4335 -155167.4075 300.0902 -189769.8410 -155074.7274 299.9778 -164.8904 -132.5865 562335.0345 2.7600 2.7644 PRESSURE: 6303000 -199.204 -9.57826 129.761 -9.57802 -46.7003 35.9568 129.76 35.9563 211.76 GPRESSURE: 6303000 -118.786 16.2221 164.927 35.5857 -5.11956 -39.0921 44.5029 86.937 194.603 PRESSAVG: 6303000 -4.45985 -22.1769 19.0389 -22.1768 38.2049 -9.61484 19.0389 -9.61488 -42.4033 GPRESSAVG: 6303000 -4.54874 -22.4079 19.1855 -22.2584 38.4214 -9.1639 19.1701 -10.144 -42.3969 TIMING: 6303000 CPU: 16491.9, 0.00256474/step Wall: 16491.9, 0.00256474/step, 2.63385 hours remaining, 209.339844 MB of memory in use. ENERGY: 6303000 635.0892 1786.3646 1716.5228 100.2037 -212937.2263 18535.4230 0.0000 0.0000 34536.8418 -155626.7812 299.5214 -190163.6230 -155532.7322 298.5318 -11.3814 23.5656 561349.2689 -2.8861 -2.8414 PRESSURE: 6304000 -93.442 -185.263 -6.40995 -185.263 44.3657 113.672 -6.4111 113.673 -81.2181 GPRESSURE: 6304000 -47.1702 -157.431 9.56353 -148.066 59.0103 133.718 -3.91133 143.264 -24.8817 PRESSAVG: 6304000 -17.9218 -6.60617 7.79379 -6.60617 12.1425 27.3527 7.79381 27.3527 18.9115 GPRESSAVG: 6304000 -17.7024 -6.40189 7.57658 -6.98654 12.0459 27.4049 7.74569 27.2465 19.0527 TIMING: 6304000 CPU: 16494.5, 0.00256719/step Wall: 16494.5, 0.00256719/step, 2.63565 hours remaining, 209.339844 MB of memory in use. ENERGY: 6304000 586.9471 1825.3949 1740.7323 96.6951 -212406.4388 18135.8899 0.0000 0.0000 34474.7051 -155546.0745 298.9825 -190020.7796 -155449.5306 298.9297 -43.4315 -4.3472 561625.9920 4.3774 4.4654 LDB: ============= START OF LOAD BALANCING ============== 16498.4 LDB: ============== END OF LOAD BALANCING =============== 16498.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16498.4 LDB: ============= START OF LOAD BALANCING ============== 16498.7 LDB: Largest compute 5837 load 0.019587 is 16.4% of average load 0.119566 LDB: Average compute 0.001348 is 1.1% of average load 0.119566 LDB: TIME 16498.7 LOAD: AVG 0.119566 MAX 0.159979 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.859 MB LDB: TIME 16498.7 LOAD: AVG 0.119566 MAX 0.159979 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.926 MB LDB: TIME 16498.7 LOAD: AVG 0.119566 MAX 0.159979 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.926 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16498.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16498.7 PRESSURE: 6305000 -182.073 23.0042 -20.928 23.004 -224.465 -35.8164 -20.9274 -35.8163 -68.16 GPRESSURE: 6305000 -172.805 48.3659 16.6482 -59.989 -167.342 -43.1453 9.84689 -87.0438 -34.345 PRESSAVG: 6305000 -33.6452 -12.7845 10.0692 -12.7845 40.9544 3.11898 10.0692 3.11894 -5.56256 GPRESSAVG: 6305000 -33.4729 -13.0515 10.0855 -12.6617 41.1251 3.15662 10.1221 3.62223 -5.70524 TIMING: 6305000 CPU: 16497.1, 0.0025842/step Wall: 16497.1, 0.0025842/step, 2.6524 hours remaining, 208.945312 MB of memory in use. ENERGY: 6305000 585.5667 1783.8715 1713.7161 104.6620 -212208.6424 17880.9421 0.0000 0.0000 34572.3679 -155567.5162 299.8295 -190139.8841 -155474.5493 298.7501 -158.2327 -124.8305 559477.6993 0.5822 0.6490 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6305000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6305000 WRITING COORDINATES TO RESTART FILE AT STEP 6305000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6305000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6306000 221.468 87.8924 13.113 87.8921 29.6845 183.494 13.113 183.493 164.249 GPRESSURE: 6306000 251.475 12.4459 95.7591 107.785 76.6256 218.252 47.1441 142.913 179.809 PRESSAVG: 6306000 15.7956 19.056 8.62359 19.056 -18.0682 7.23754 8.62359 7.23755 9.01882 GPRESSAVG: 6306000 15.877 18.895 8.82933 19.2836 -18.624 7.14171 8.63949 7.4588 9.46096 TIMING: 6306000 CPU: 16499.7, 0.00257894/step Wall: 16499.7, 0.00257894/step, 2.64628 hours remaining, 209.148438 MB of memory in use. ENERGY: 6306000 638.9256 1802.9540 1715.8960 90.5104 -211957.2528 18349.8288 0.0000 0.0000 34239.8626 -155119.2754 296.9458 -189359.1380 -155026.2283 299.7096 138.4672 169.3034 562566.5223 2.2488 2.2380 PRESSURE: 6307000 -49.5213 -240.583 131.469 -240.582 153.168 -218.594 131.468 -218.593 -33.0527 GPRESSURE: 6307000 42.2445 -230.865 117.818 -174.453 147.45 -236.634 177.415 -143.705 -22.7549 PRESSAVG: 6307000 -30.0591 -26.4393 0.472713 -26.4393 -11.6036 22.0989 0.472719 22.0989 32.5652 GPRESSAVG: 6307000 -30.2426 -25.8725 0.561198 -26.7821 -11.4934 21.8921 0.572429 21.8114 32.5557 TIMING: 6307000 CPU: 16502.2, 0.00256766/step Wall: 16502.2, 0.00256766/step, 2.63399 hours remaining, 209.148438 MB of memory in use. ENERGY: 6307000 600.8229 1802.0302 1748.8479 97.2821 -212282.6441 18200.3080 0.0000 0.0000 34497.6702 -155335.6827 299.1817 -189833.3529 -155240.9812 299.2427 23.5312 55.6465 560266.8913 -3.0325 -3.0601 PRESSURE: 6308000 58.9497 -193.662 -183.637 -193.662 78.1599 49.6515 -183.637 49.6515 -78.7791 GPRESSURE: 6308000 93.7328 -135.314 -116.432 -301.048 74.1494 -3.79422 -174.583 64.9057 -2.97639 PRESSAVG: 6308000 -8.05363 19.4807 8.18186 19.4807 1.05501 3.86176 8.18186 3.86177 -2.74196 GPRESSAVG: 6308000 -7.82066 19.1496 8.19699 19.4413 1.04768 4.24906 8.17044 3.75056 -2.72394 TIMING: 6308000 CPU: 16504.8, 0.00257413/step Wall: 16504.8, 0.00257413/step, 2.63991 hours remaining, 209.148438 MB of memory in use. ENERGY: 6308000 586.0150 1817.7507 1723.0435 114.7530 -212321.2023 18200.3046 0.0000 0.0000 34699.1456 -155180.1898 300.9290 -189879.3354 -155082.9973 299.7135 19.4435 54.9686 562610.0238 -3.2469 -3.1656 LDB: ============= START OF LOAD BALANCING ============== 16508.7 LDB: ============== END OF LOAD BALANCING =============== 16508.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16508.7 LDB: ============= START OF LOAD BALANCING ============== 16509 LDB: Largest compute 5785 load 0.019441 is 16.3% of average load 0.119628 LDB: Average compute 0.001353 is 1.1% of average load 0.119628 LDB: TIME 16509 LOAD: AVG 0.119628 MAX 0.161849 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.434 MB LDB: TIME 16509 LOAD: AVG 0.119628 MAX 0.161849 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.508 MB LDB: TIME 16509 LOAD: AVG 0.119628 MAX 0.161849 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.508 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16509 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16509 PRESSURE: 6309000 -109.502 61.5278 106.095 61.5291 24.906 -72.4234 106.095 -72.4223 -71.0759 GPRESSURE: 6309000 -84.2452 -38.9742 115.106 102.245 100.849 -65.9554 55.4105 -97.2569 -55.3336 PRESSAVG: 6309000 -4.964 10.3585 -6.29399 10.3585 8.922 -9.37041 -6.29398 -9.37039 6.61539 GPRESSAVG: 6309000 -5.00431 10.4893 -5.9069 10.1338 8.77539 -9.34368 -6.37056 -9.46352 6.54185 TIMING: 6309000 CPU: 16507.4, 0.00259266/step Wall: 16507.4, 0.00259266/step, 2.6582 hours remaining, 209.394531 MB of memory in use. ENERGY: 6309000 600.5839 1829.2130 1736.3991 104.2369 -212528.3270 18297.1526 0.0000 0.0000 34559.3559 -155401.3857 299.7167 -189960.7415 -155304.8770 299.6291 -51.8904 -12.9099 562035.3542 3.5245 3.4376 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6310000 WRITING COORDINATES TO RESTART FILE AT STEP 6310000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6310000 -21.9278 114.791 38.3549 114.79 -141.744 -101.737 38.3541 -101.739 130.099 GPRESSURE: 6310000 54.4973 19.4917 -39.0555 119.257 -107.23 -76.6293 31.5934 -50.7582 112.916 PRESSAVG: 6310000 -14.3363 0.920735 7.97387 0.920703 32.9149 9.98852 7.97387 9.98851 -12.1508 GPRESSAVG: 6310000 -14.2724 0.723374 7.12198 1.21026 32.8817 10.0014 8.28953 10.4877 -12.0813 TIMING: 6310000 CPU: 16510.2, 0.00274517/step Wall: 16510.2, 0.00274517/step, 2.8138 hours remaining, 209.464844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6310000 591.1376 1803.3131 1731.0754 98.5194 -211997.0692 18057.4352 0.0000 0.0000 34469.6930 -155245.8956 298.9391 -189715.5885 -155150.8651 299.7455 -11.1907 20.0612 560308.9602 2.1426 2.1760 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6310000 WRITING VELOCITIES TO RESTART FILE AT STEP 6310000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6311000 -155.867 -71.7794 17.5668 -71.7793 -163.95 -106.598 17.5665 -106.597 -127.207 GPRESSURE: 6311000 -129.417 -87.5031 81.1047 -24.7223 -52.3839 -128.74 -51.2949 -110.368 -168.883 PRESSAVG: 6311000 -15.3612 -6.06545 -3.17795 -6.06537 38.6516 -3.39599 -3.17797 -3.396 -5.33517 GPRESSAVG: 6311000 -15.3701 -6.30981 -2.59936 -6.0245 38.7243 -3.38935 -3.13777 -3.93513 -5.22588 TIMING: 6311000 CPU: 16512.7, 0.00257768/step Wall: 16512.7, 0.00257768/step, 2.6414 hours remaining, 209.535156 MB of memory in use. ENERGY: 6311000 629.3337 1771.6226 1733.4556 95.9344 -212133.2302 18021.7595 0.0000 0.0000 34661.5784 -155219.5460 300.6032 -189881.1244 -155124.5078 299.8296 -149.0080 -116.8945 561363.9562 5.9851 6.0428 PRESSURE: 6312000 -265.884 137.42 77.8973 137.419 -343.762 -30.8744 77.8974 -30.8732 -95.2145 GPRESSURE: 6312000 -279.918 115.327 51.7891 137.298 -255.162 -10.7026 135.999 -55.1823 -77.7729 PRESSAVG: 6312000 -0.206021 -15.3192 5.02968 -15.3193 4.50467 -17.0525 5.02969 -17.0525 -12.6602 GPRESSAVG: 6312000 -0.0536939 -15.1075 4.88065 -15.1182 4.66666 -17.3742 4.80475 -16.9783 -12.8265 TIMING: 6312000 CPU: 16515.3, 0.00257168/step Wall: 16515.3, 0.00257168/step, 2.63455 hours remaining, 209.535156 MB of memory in use. ENERGY: 6312000 598.9984 1763.0426 1733.3845 108.3723 -212327.1623 18047.5299 0.0000 0.0000 34385.7067 -155690.1279 298.2107 -190075.8346 -155602.1164 299.1555 -234.9535 -204.2841 562758.9940 -2.7872 -2.7378 LDB: ============= START OF LOAD BALANCING ============== 16519.2 LDB: ============== END OF LOAD BALANCING =============== 16519.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16519.2 LDB: ============= START OF LOAD BALANCING ============== 16519.5 LDB: Largest compute 5837 load 0.018846 is 15.8% of average load 0.119533 LDB: Average compute 0.001349 is 1.1% of average load 0.119533 LDB: TIME 16519.5 LOAD: AVG 0.119533 MAX 0.162127 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.648 MB LDB: TIME 16519.5 LOAD: AVG 0.119533 MAX 0.162127 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.648 MB LDB: TIME 16519.5 LOAD: AVG 0.119533 MAX 0.162127 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.648 MB LDB: ============== END OF LOAD BALANCING =============== 16519.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16519.5 PRESSURE: 6313000 -239.952 202.108 -52.1466 202.108 -76.5274 -34.7375 -52.146 -34.7387 -286.521 GPRESSURE: 6313000 -129.139 94.1183 -51.5321 267.423 -119.803 -49.3595 -43.9416 -28.5917 -257.704 PRESSAVG: 6313000 -15.3387 37.5174 -9.15805 37.5174 0.504561 0.00560376 -9.15803 0.00560017 15.2496 GPRESSAVG: 6313000 -15.267 37.7481 -9.36041 37.5821 0.508432 -0.202837 -8.85853 0.113208 15.2432 TIMING: 6313000 CPU: 16517.9, 0.00258588/step Wall: 16517.9, 0.00258588/step, 2.64838 hours remaining, 210.066406 MB of memory in use. ENERGY: 6313000 586.8657 1809.0111 1732.7775 92.2968 -212191.6632 17894.3487 0.0000 0.0000 34306.6971 -155769.6664 297.5255 -190076.3635 -155677.3941 297.8273 -201.0000 -168.8822 560614.2771 0.1385 0.1615 PRESSURE: 6314000 101.507 34.5413 144.298 34.5417 -1.50352 17.568 144.299 17.5686 -134.853 GPRESSURE: 6314000 129.482 56.6799 102.24 -11.2232 61.7709 29.5178 176.171 41.5334 -124.039 PRESSAVG: 6314000 -2.45058 10.2385 -30.0078 10.2385 -3.15452 19.3407 -30.0078 19.3406 24.3396 GPRESSAVG: 6314000 -2.44965 10.186 -30.0143 10.3429 -3.09622 19.4505 -30.5566 19.1383 24.708 TIMING: 6314000 CPU: 16520.5, 0.00256543/step Wall: 16520.5, 0.00256543/step, 2.62672 hours remaining, 210.210938 MB of memory in use. ENERGY: 6314000 582.3773 1779.8015 1723.2145 105.3557 -212844.7905 18448.8953 0.0000 0.0000 34427.8688 -155777.2774 298.5763 -190205.1462 -155684.5477 297.8271 -11.6166 22.4044 561672.6071 6.2448 6.3874 PRESSURE: 6315000 -45.1967 -124.896 8.27116 -124.895 -185.553 -62.8525 8.2711 -62.8513 -78.2118 GPRESSURE: 6315000 40.2943 -106.526 40.8221 -116.769 -214.935 4.24111 60.9969 -93.394 -28.8152 PRESSAVG: 6315000 3.63036 20.483 -2.97808 20.4829 29.0303 -3.06778 -2.97806 -3.06776 -20.8883 GPRESSAVG: 6315000 3.74658 20.4101 -2.86791 20.6637 28.9929 -2.91687 -2.55421 -3.06547 -21.0566 TIMING: 6315000 CPU: 16523, 0.00256667/step Wall: 16523, 0.00256667/step, 2.62728 hours remaining, 210.210938 MB of memory in use. ENERGY: 6315000 596.2746 1815.4827 1735.5438 99.6182 -212336.2113 18065.9633 0.0000 0.0000 34642.5811 -155380.7475 300.4384 -190023.3287 -155289.3280 298.3285 -102.9873 -67.8186 562123.3720 3.9241 3.8943 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6315000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6315000 WRITING COORDINATES TO RESTART FILE AT STEP 6315000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6315000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6316000 81.8424 -95.2816 -3.45233 -95.2814 231.112 192.329 -3.45098 192.328 -9.15511 GPRESSURE: 6316000 109.555 -47.2318 7.09807 -168.209 259.753 245.461 26.47 202.98 25.4025 PRESSAVG: 6316000 22.3363 -35.1009 21.0575 -35.1009 8.9366 40.1251 21.0575 40.1251 -8.23848 GPRESSAVG: 6316000 22.3244 -35.0209 20.7598 -35.3155 9.05553 40.1384 20.6201 39.9578 -8.24185 TIMING: 6316000 CPU: 16525.6, 0.00258387/step Wall: 16525.6, 0.00258387/step, 2.64416 hours remaining, 210.281250 MB of memory in use. ENERGY: 6316000 619.2298 1804.6148 1737.3280 98.9464 -212111.3117 18305.2719 0.0000 0.0000 34585.0134 -154960.9073 299.9392 -189545.9207 -154868.7345 299.4260 101.2664 131.5703 561842.7853 7.6781 7.7127 LDB: ============= START OF LOAD BALANCING ============== 16529.5 LDB: ============== END OF LOAD BALANCING =============== 16529.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16529.5 LDB: ============= START OF LOAD BALANCING ============== 16529.8 LDB: Largest compute 5837 load 0.018971 is 15.9% of average load 0.119552 LDB: Average compute 0.001350 is 1.1% of average load 0.119552 LDB: TIME 16529.8 LOAD: AVG 0.119552 MAX 0.161135 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.07 MB LDB: TIME 16529.8 LOAD: AVG 0.119552 MAX 0.161135 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.145 MB LDB: TIME 16529.8 LOAD: AVG 0.119552 MAX 0.161135 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.145 MB LDB: ============== END OF LOAD BALANCING =============== 16529.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16529.8 PRESSURE: 6317000 187.037 101.74 -77.5341 101.74 -276.479 -34.1121 -77.5337 -34.1124 -121.546 GPRESSURE: 6317000 204.751 81.7318 -176.662 113.837 -269.741 -44.0455 -27.0359 -63.3153 -46.4764 PRESSAVG: 6317000 21.6805 -30.4783 -11.8483 -30.4783 -10.0506 -28.583 -11.8484 -28.583 5.4719 GPRESSAVG: 6317000 21.7071 -30.346 -11.512 -30.2632 -9.81395 -28.8873 -11.3827 -28.5244 5.5761 TIMING: 6317000 CPU: 16528.2, 0.00258313/step Wall: 16528.2, 0.00258313/step, 2.64269 hours remaining, 207.816406 MB of memory in use. ENERGY: 6317000 603.2801 1769.2650 1721.4240 98.3556 -211557.5012 17888.5110 0.0000 0.0000 34426.9082 -155049.7573 298.5680 -189476.6655 -154953.1578 300.1500 -70.3294 -37.1554 562112.3714 5.7006 5.8231 PRESSURE: 6318000 -130.529 -2.64226 -31.4209 -2.64172 -73.3605 63.3875 -31.4198 63.3874 -36.6981 GPRESSURE: 6318000 -60.8601 -71.6007 -78.3036 -15.3261 -64.6019 74.9904 -68.8534 -6.36589 -9.37529 PRESSAVG: 6318000 -10.348 -9.57045 -41.5328 -9.57045 -6.84043 13.5863 -41.5328 13.5862 35.4848 GPRESSAVG: 6318000 -10.1967 -9.75424 -41.2999 -9.68073 -6.89426 13.9606 -41.928 13.5999 35.3546 TIMING: 6318000 CPU: 16530.7, 0.00256009/step Wall: 16530.7, 0.00256009/step, 2.61841 hours remaining, 207.851562 MB of memory in use. ENERGY: 6318000 618.7227 1742.5888 1706.2462 104.8806 -212285.9006 18217.8825 0.0000 0.0000 34671.1405 -155224.4394 300.6861 -189895.5799 -155134.7184 299.7464 -80.1958 -44.9457 562071.6019 6.0988 6.0879 PRESSURE: 6319000 185.775 46.8494 76.6509 46.8504 -8.7612 78.1587 76.6516 78.1602 -205.862 GPRESSURE: 6319000 154.863 80.3415 169.249 37.3929 74.1834 70.3153 45.3598 10.8299 -148.088 PRESSAVG: 6319000 37.5481 28.2937 5.05948 28.2937 -9.38097 -19.028 5.05945 -19.0279 -23.3383 GPRESSAVG: 6319000 37.6351 28.435 4.70549 28.1721 -9.59437 -19.2342 5.2505 -18.9202 -23.2898 TIMING: 6319000 CPU: 16533.3, 0.00256723/step Wall: 16533.3, 0.00256723/step, 2.62499 hours remaining, 207.851562 MB of memory in use. ENERGY: 6319000 585.3076 1788.2770 1730.1244 94.6865 -212237.0512 18355.3384 0.0000 0.0000 34577.8271 -155105.4902 299.8768 -189683.3173 -155010.3532 299.7762 -9.6161 26.9863 562725.1423 1.6096 1.5836 PRESSURE: 6320000 56.4243 97.5487 59.2397 97.5491 -261.923 -53.0773 59.2404 -53.0773 -42.8471 GPRESSURE: 6320000 -2.7574 120.702 73.2911 134.46 -180.505 -54.3853 59.6069 -29.7591 33.9692 PRESSAVG: 6320000 7.22204 4.72821 7.76431 4.72819 6.16653 31.6946 7.76434 31.6947 -12.5985 GPRESSAVG: 6320000 7.33638 4.97178 8.13041 5.20948 6.23041 31.693 7.25631 31.0381 -12.6271 TIMING: 6320000 CPU: 16535.9, 0.00256411/step Wall: 16535.9, 0.00256411/step, 2.62109 hours remaining, 207.851562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6320000 608.1437 1759.0007 1719.0615 96.9022 -212165.4525 18216.3514 0.0000 0.0000 34256.0406 -155509.9525 297.0861 -189765.9931 -155412.6813 299.5134 -82.7818 -49.7644 560727.5820 0.2634 0.3132 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6320000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6320000 WRITING COORDINATES TO RESTART FILE AT STEP 6320000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6320000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 16539.8 LDB: ============== END OF LOAD BALANCING =============== 16539.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16539.8 LDB: ============= START OF LOAD BALANCING ============== 16540.1 LDB: Largest compute 5829 load 0.017999 is 15.1% of average load 0.119560 LDB: Average compute 0.001346 is 1.1% of average load 0.119560 LDB: TIME 16540.1 LOAD: AVG 0.11956 MAX 0.160979 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.047 MB LDB: TIME 16540.1 LOAD: AVG 0.11956 MAX 0.160979 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.047 MB LDB: TIME 16540.1 LOAD: AVG 0.11956 MAX 0.160979 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.047 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16540.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16540.1 PRESSURE: 6321000 200.92 -248.663 -41.4336 -248.663 355.578 -160.809 -41.4334 -160.808 245.39 GPRESSURE: 6321000 268.527 -264.745 -57.4886 -204.917 391.059 -187.724 -1.95627 -85.2362 246.901 PRESSAVG: 6321000 -37.8216 3.12469 2.37358 3.12466 9.78946 -23.8866 2.37357 -23.8866 32.022 GPRESSAVG: 6321000 -37.8459 2.95296 2.04653 2.36552 9.86526 -23.8309 2.32479 -23.3209 31.848 TIMING: 6321000 CPU: 16538.5, 0.00259854/step Wall: 16538.5, 0.00259854/step, 2.65556 hours remaining, 207.910156 MB of memory in use. ENERGY: 6321000 597.0641 1774.6447 1713.7677 109.0468 -213444.1173 18754.3186 0.0000 0.0000 34509.2160 -155986.0594 299.2818 -190495.2755 -155890.9366 298.4128 267.2961 302.1623 560515.0637 1.3300 1.2891 PRESSURE: 6322000 73.3136 -51.5558 230.224 -51.5553 -60.0426 -98.2333 230.224 -98.2341 -62.4805 GPRESSURE: 6322000 105.406 16.0126 191.38 -82.0426 -47.3887 -113.583 128.494 -73.7534 -3.47754 PRESSAVG: 6322000 21.8388 34.9681 -9.19292 34.9682 -32.6721 -16.9909 -9.19294 -16.9909 26.7441 GPRESSAVG: 6322000 21.9144 34.9865 -9.28749 35.0708 -32.7591 -17.0645 -9.18779 -17.2939 26.7422 TIMING: 6322000 CPU: 16541, 0.00256256/step Wall: 16541, 0.00256256/step, 2.61808 hours remaining, 208.054688 MB of memory in use. ENERGY: 6322000 609.1639 1768.2965 1705.2236 111.2130 -213037.6494 18520.9537 0.0000 0.0000 34266.1122 -156056.6864 297.1735 -190322.7986 -155965.1527 297.3005 -16.4032 18.1801 562028.0240 5.3036 5.2992 PRESSURE: 6323000 -167.29 -28.3452 -3.77164 -28.3452 -266.712 69.8573 -3.7704 69.8576 -120.167 GPRESSURE: 6323000 -156.312 61.4668 2.43148 -89.0291 -184.09 78.4572 23.2984 93.4626 -99.3696 PRESSAVG: 6323000 36.7907 16.2334 -7.13981 16.2334 -50.6647 -14.4297 -7.13984 -14.4297 5.71263 GPRESSAVG: 6323000 36.7774 16.0669 -7.09635 16.4564 -50.5528 -14.2546 -6.83581 -14.2151 5.99006 TIMING: 6323000 CPU: 16543.6, 0.00255684/step Wall: 16543.6, 0.00255684/step, 2.61153 hours remaining, 208.054688 MB of memory in use. ENERGY: 6323000 605.4401 1833.4863 1743.0347 113.4543 -212593.2332 18295.0746 0.0000 0.0000 34523.7890 -155478.9542 299.4082 -190002.7432 -155388.9125 298.0511 -184.7232 -146.5906 563079.3473 -2.7204 -2.5951 PRESSURE: 6324000 -115.523 -0.728456 -2.39501 -0.727255 28.7395 -36.1771 -2.39403 -36.1776 207.556 GPRESSURE: 6324000 -60.2009 -16.1736 -37.7969 39.8509 58.2888 -18.6008 -1.63402 -42.3924 231.382 PRESSAVG: 6324000 22.1901 33.8375 0.92226 33.8375 20.4907 9.13264 0.922216 9.13264 -39.5655 GPRESSAVG: 6324000 22.1044 33.7282 1.19561 34.1082 20.551 8.97164 0.538581 8.75643 -39.5565 TIMING: 6324000 CPU: 16546.2, 0.0025619/step Wall: 16546.2, 0.0025619/step, 2.61598 hours remaining, 208.257812 MB of memory in use. ENERGY: 6324000 591.5563 1855.5168 1718.0871 103.7211 -212624.8607 18422.9301 0.0000 0.0000 34438.3694 -155494.6798 298.6674 -189933.0492 -155403.9528 298.7045 40.2573 76.4899 561284.4938 1.0384 1.0330 LDB: ============= START OF LOAD BALANCING ============== 16550.1 LDB: ============== END OF LOAD BALANCING =============== 16550.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16550.1 LDB: ============= START OF LOAD BALANCING ============== 16550.3 LDB: Largest compute 5829 load 0.018924 is 15.8% of average load 0.119572 LDB: Average compute 0.001341 is 1.1% of average load 0.119572 LDB: TIME 16550.3 LOAD: AVG 0.119572 MAX 0.16085 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.242 MB LDB: TIME 16550.3 LOAD: AVG 0.119572 MAX 0.16085 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.324 MB LDB: TIME 16550.3 LOAD: AVG 0.119572 MAX 0.16085 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.324 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16550.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16550.4 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6325000 WRITING COORDINATES TO RESTART FILE AT STEP 6325000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6325000 136.332 -38.862 129.189 -38.8622 31.7871 -27.2808 129.19 -27.2823 64.7211 GPRESSURE: 6325000 149.679 35.2944 144.268 -25.5253 72.2336 -74.7759 95.2903 -46.6438 120.323 PRESSAVG: 6325000 -16.3744 -3.2552 17.792 -3.25522 5.7585 6.52896 17.792 6.52897 12.7761 GPRESSAVG: 6325000 -16.3172 -3.02315 17.3844 -3.39303 5.93577 6.38879 17.8618 6.80867 12.9059 TIMING: 6325000 CPU: 16550, 0.00384677/step Wall: 16550, 0.00384677/step, 3.92691 hours remaining, 209.136719 MB of memory in use. ENERGY: 6325000 598.6490 1757.6307 1687.5611 114.0406 -212349.4442 18368.8787 0.0000 0.0000 34634.8671 -155187.8170 300.3715 -189822.6841 -155090.7620 299.2504 77.6133 114.0785 562638.3030 0.7201 0.8415 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6325000 WRITING VELOCITIES TO RESTART FILE AT STEP 6325000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6326000 -99.4854 261.387 218.515 261.387 -210.871 -45.8836 218.515 -45.8836 -160.145 GPRESSURE: 6326000 -67.3591 295.978 267.837 199.546 -224.195 -100.377 152.745 -10.0368 -79.0054 PRESSAVG: 6326000 15.4662 4.13322 34.7102 4.13322 37.3988 10.3444 34.7101 10.3443 -52.3304 GPRESSAVG: 6326000 15.4013 3.8249 35.2162 4.13841 37.2682 10.5621 34.5922 10.3886 -52.0752 TIMING: 6326000 CPU: 16552.6, 0.00259952/step Wall: 16552.6, 0.00259952/step, 2.65296 hours remaining, 209.359375 MB of memory in use. ENERGY: 6326000 627.1583 1809.3576 1678.5525 93.0688 -212128.3477 18133.3772 0.0000 0.0000 34462.8655 -155323.9678 298.8798 -189786.8333 -155233.3157 299.2297 -156.8338 -123.5198 562259.2281 0.1782 0.1981 PRESSURE: 6327000 -158.224 147.775 41.3839 147.775 82.734 92.7079 41.3835 92.7086 -102.02 GPRESSURE: 6327000 -87.2175 147.412 44.2457 90.7905 74.8859 109.819 44.1709 69.2616 -78.818 PRESSAVG: 6327000 -8.7815 4.36344 22.4532 4.36345 34.2643 -23.5169 22.4532 -23.5169 -23.7174 GPRESSAVG: 6327000 -8.41631 5.10006 22.2103 3.92068 34.1964 -23.6741 22.6301 -23.4613 -24.0222 TIMING: 6327000 CPU: 16555.2, 0.00255646/step Wall: 16555.2, 0.00255646/step, 2.6083 hours remaining, 209.359375 MB of memory in use. ENERGY: 6327000 602.5928 1822.4644 1711.5635 108.0257 -212260.7829 18249.1169 0.0000 0.0000 34430.6072 -155336.4123 298.6001 -189767.0196 -155250.7100 299.1002 -59.1701 -30.3832 562097.4452 0.5885 0.5859 PRESSURE: 6328000 201.404 -185.327 100.172 -185.327 85.5532 -13.1838 100.172 -13.1847 47.6527 GPRESSURE: 6328000 229.899 -163.705 62.4059 -146.557 91.321 14.7113 143.844 30.9529 101.549 PRESSAVG: 6328000 1.10079 31.2781 2.85677 31.2781 43.3135 -15.6887 2.85673 -15.6887 -34.2389 GPRESSAVG: 6328000 0.923551 30.6338 3.01508 31.719 43.8134 -15.7681 3.03104 -15.8871 -34.2959 TIMING: 6328000 CPU: 16557.7, 0.00255791/step Wall: 16557.7, 0.00255791/step, 2.60907 hours remaining, 209.359375 MB of memory in use. ENERGY: 6328000 604.6193 1795.0226 1716.1420 91.2569 -212810.0339 18545.3447 0.0000 0.0000 34629.2449 -155428.4036 300.3228 -190057.6485 -155336.6859 298.8671 111.5366 140.9232 561388.0465 3.3918 3.4804 LDB: ============= START OF LOAD BALANCING ============== 16561.6 LDB: ============== END OF LOAD BALANCING =============== 16561.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16561.6 LDB: ============= START OF LOAD BALANCING ============== 16561.9 LDB: Largest compute 5829 load 0.018806 is 15.7% of average load 0.119614 LDB: Average compute 0.001341 is 1.1% of average load 0.119614 LDB: TIME 16561.9 LOAD: AVG 0.119614 MAX 0.161553 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.355 MB LDB: TIME 16561.9 LOAD: AVG 0.119614 MAX 0.161553 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.562 MB LDB: TIME 16561.9 LOAD: AVG 0.119614 MAX 0.161553 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.562 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16561.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16561.9 PRESSURE: 6329000 -153.089 -39.3842 -32.1005 -39.383 -112.073 -95.8002 -32.0999 -95.8009 -107.032 GPRESSURE: 6329000 -132.367 -23.8835 -24.4078 -38.1859 -62.3326 -88.6314 -3.56674 -92.0714 -67.4614 PRESSAVG: 6329000 -1.02672 -12.4442 12.4986 -12.4442 8.2233 15.9706 12.4986 15.9705 8.55167 GPRESSAVG: 6329000 -0.959718 -11.9042 12.3146 -12.5618 8.01212 16.378 12.6027 15.7324 8.68583 TIMING: 6329000 CPU: 16560.3, 0.0025708/step Wall: 16560.3, 0.0025708/step, 2.6215 hours remaining, 209.714844 MB of memory in use. ENERGY: 6329000 644.4873 1786.5975 1710.2144 103.2864 -212328.8566 18178.3602 0.0000 0.0000 34667.6732 -155238.2375 300.6560 -189905.9107 -155146.9115 299.7884 -124.0646 -87.3869 562894.7648 5.2494 5.2461 PRESSURE: 6330000 81.2013 144.477 92.1884 144.475 323.972 -10.1246 92.189 -10.123 353.686 GPRESSURE: 6330000 129.81 202.295 19.8301 59.9924 304.261 -12.7894 79.8207 -5.7198 430.901 PRESSAVG: 6330000 3.78733 11.9234 -4.46438 11.9234 15.3792 15.0676 -4.46438 15.0676 -19.5305 GPRESSAVG: 6330000 3.8163 11.5342 -4.38744 12.2742 15.2776 14.6804 -4.15186 15.257 -19.3861 TIMING: 6330000 CPU: 16562.9, 0.00256799/step Wall: 16562.9, 0.00256799/step, 2.61792 hours remaining, 209.917969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6330000 583.6322 1803.1736 1726.8691 92.9568 -212763.2197 18513.4761 0.0000 0.0000 34542.2261 -155500.8857 299.5681 -190043.1119 -155402.0085 298.7426 252.9530 288.3243 561957.9342 -0.1213 -0.0974 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6330000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6330000 WRITING COORDINATES TO RESTART FILE AT STEP 6330000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6330000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6331000 -249.22 30.464 -60.8315 30.4639 180.516 110.398 -60.8315 110.398 -435.53 GPRESSURE: 6331000 -218.735 20.8413 0.856607 70.7583 190.924 72.799 -15.1633 157.005 -373.504 PRESSAVG: 6331000 14.601 2.83154 2.82931 2.83152 -17.8874 27.1849 2.82935 27.1849 -12.2279 GPRESSAVG: 6331000 14.6989 3.29529 3.30352 2.55544 -18.0114 26.97 2.38482 27.0759 -12.0222 TIMING: 6331000 CPU: 16565.6, 0.0027612/step Wall: 16565.6, 0.0027612/step, 2.81413 hours remaining, 209.917969 MB of memory in use. ENERGY: 6331000 602.0095 1798.1540 1746.8432 117.3839 -212356.7558 18106.9790 0.0000 0.0000 34468.3325 -155517.0536 298.9273 -189985.3861 -155424.3856 299.6068 -168.0781 -133.7714 562507.5141 -5.1714 -5.1115 PRESSURE: 6332000 140.98 23.1642 39.2852 23.1647 -5.13952 -42.8803 39.2858 -42.8811 132.952 GPRESSURE: 6332000 104.84 -10.872 63.0691 114.07 64.8193 -61.5988 41.0419 10.0733 181.161 PRESSAVG: 6332000 -0.341401 16.1675 37.0574 16.1675 30.5807 24.6931 37.0575 24.6931 -25.4609 GPRESSAVG: 6332000 -0.565565 16.019 36.8336 16.3376 30.6314 25.0666 36.7584 24.2476 -25.2852 TIMING: 6332000 CPU: 16568.2, 0.00256474/step Wall: 16568.2, 0.00256474/step, 2.61319 hours remaining, 209.988281 MB of memory in use. ENERGY: 6332000 597.6097 1790.9518 1717.4859 95.8082 -212658.2349 18485.1632 0.0000 0.0000 34355.9459 -155615.2703 297.9526 -189971.2161 -155521.4074 298.2504 89.5976 116.9400 560696.4246 1.5928 1.5935 LDB: ============= START OF LOAD BALANCING ============== 16572.1 LDB: ============== END OF LOAD BALANCING =============== 16572.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16572.1 LDB: ============= START OF LOAD BALANCING ============== 16572.4 LDB: Largest compute 5829 load 0.018310 is 15.3% of average load 0.119541 LDB: Average compute 0.001341 is 1.1% of average load 0.119541 LDB: TIME 16572.4 LOAD: AVG 0.119541 MAX 0.159748 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.656 MB LDB: TIME 16572.4 LOAD: AVG 0.119541 MAX 0.159748 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.66 MB LDB: TIME 16572.4 LOAD: AVG 0.119541 MAX 0.159748 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.66 MB LDB: ============== END OF LOAD BALANCING =============== 16572.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16572.4 PRESSURE: 6333000 23.8596 168.333 106.775 168.331 37.603 5.76745 106.775 5.7687 -83.8119 GPRESSURE: 6333000 58.7494 186.212 132.384 182.896 72.248 112.757 90.508 -8.24348 -55.6741 PRESSAVG: 6333000 -17.7581 16.073 35.5252 16.0731 -30.1873 3.41486 35.5252 3.41483 52.6958 GPRESSAVG: 6333000 -17.2355 16.4325 35.7879 15.6562 -30.0683 3.67137 35.8022 3.79879 52.3725 TIMING: 6333000 CPU: 16570.8, 0.00256793/step Wall: 16570.8, 0.00256793/step, 2.61573 hours remaining, 208.675781 MB of memory in use. ENERGY: 6333000 604.0703 1795.4325 1709.2963 101.0228 -212567.6467 18395.1652 0.0000 0.0000 34723.4725 -155239.1871 301.1400 -189962.6596 -155149.8408 299.4828 -7.4498 25.1078 561140.1705 1.5835 1.6896 PRESSURE: 6334000 -242.808 -20.7452 9.28761 -20.7455 -54.8259 -228.789 9.28856 -228.787 -245.191 GPRESSURE: 6334000 -222.464 -43.7962 57.7758 -57.7676 -14.7354 -208.518 11.0456 -193.155 -207.131 PRESSAVG: 6334000 10.0433 47.7725 37.5507 47.7725 5.7528 -24.2228 37.5507 -24.2228 0.590268 GPRESSAVG: 6334000 9.83328 47.3953 37.4752 47.9722 5.90737 -25.3928 37.4435 -24.2344 0.663604 TIMING: 6334000 CPU: 16573.3, 0.00255961/step Wall: 16573.3, 0.00255961/step, 2.60653 hours remaining, 208.894531 MB of memory in use. ENERGY: 6334000 594.0457 1777.9101 1703.5686 86.6701 -211950.2522 17855.6533 0.0000 0.0000 34792.6787 -155139.7258 301.7402 -189932.4045 -155045.7497 299.6512 -180.9416 -148.1100 560246.8644 5.4621 5.4681 PRESSURE: 6335000 -179.991 -64.9766 140.304 -64.976 257.623 53.7256 140.304 53.7268 28.107 GPRESSURE: 6335000 -114.562 -110.777 154.592 -68.5206 313.837 61.8627 69.6405 65.8795 4.17164 PRESSAVG: 6335000 2.34976 3.00898 28.8191 3.00897 -5.43391 8.40008 28.8191 8.40006 5.67657 GPRESSAVG: 6335000 2.45291 2.98681 29.0278 3.15942 -5.41507 9.05169 29.1121 8.22425 5.6574 TIMING: 6335000 CPU: 16575.9, 0.00256087/step Wall: 16575.9, 0.00256087/step, 2.60711 hours remaining, 208.894531 MB of memory in use. ENERGY: 6335000 562.1202 1824.2284 1726.8775 106.6209 -212346.9026 18272.4528 0.0000 0.0000 34480.5025 -155374.1004 299.0328 -189854.6028 -155278.4157 298.7460 35.2461 67.8156 560796.2248 0.8641 0.8984 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6335000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6335000 WRITING COORDINATES TO RESTART FILE AT STEP 6335000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6335000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6336000 -89.1342 -148.276 -194.088 -148.276 -357.599 56.8539 -194.088 56.854 79.7695 GPRESSURE: 6336000 -57.3582 -120.097 -191.495 -146.313 -256.385 99.6453 -257.466 11.3363 37.923 PRESSAVG: 6336000 -13.7736 -6.52988 32.2251 -6.52989 46.6378 -16.8492 32.2252 -16.8492 -7.13919 GPRESSAVG: 6336000 -13.8303 -6.53754 31.5592 -6.79252 46.3494 -16.8513 31.7124 -17.1764 -6.94197 TIMING: 6336000 CPU: 16581.6, 0.00575645/step Wall: 16581.6, 0.00575645/step, 5.85879 hours remaining, 209.019531 MB of memory in use. ENERGY: 6336000 612.7074 1804.7489 1713.4053 100.5495 -211952.0284 18182.3333 0.0000 0.0000 34185.9255 -155352.3585 296.4781 -189538.2840 -155259.5844 299.2714 -122.3211 -91.9400 561656.3966 8.5750 8.5257 LDB: ============= START OF LOAD BALANCING ============== 16585.6 LDB: ============== END OF LOAD BALANCING =============== 16585.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16585.6 LDB: ============= START OF LOAD BALANCING ============== 16585.8 LDB: Largest compute 5829 load 0.017678 is 14.8% of average load 0.119599 LDB: Average compute 0.001341 is 1.1% of average load 0.119599 LDB: TIME 16585.8 LOAD: AVG 0.119599 MAX 0.161613 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.684 MB LDB: TIME 16585.8 LOAD: AVG 0.119599 MAX 0.161613 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.688 MB LDB: TIME 16585.8 LOAD: AVG 0.119599 MAX 0.161613 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.688 MB LDB: ============== END OF LOAD BALANCING =============== 16585.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16585.8 PRESSURE: 6337000 -107.771 -95.3935 41.0946 -95.393 -149.343 -26.8336 41.0936 -26.8317 -108.143 GPRESSURE: 6337000 -125.073 -102.71 -34.4623 -95.7269 -151.749 52.3338 102.222 -134.898 0.997776 PRESSAVG: 6337000 31.3727 -1.57943 3.62933 -1.57938 -9.9601 -15.9498 3.62935 -15.9499 -15.0358 GPRESSAVG: 6337000 31.2955 -1.15646 3.83241 -1.60798 -10.0999 -16.2305 3.69012 -15.6582 -14.8768 TIMING: 6337000 CPU: 16584.2, 0.00258891/step Wall: 16584.2, 0.00258891/step, 2.63421 hours remaining, 208.945312 MB of memory in use. ENERGY: 6337000 596.0807 1773.4376 1684.2579 110.7276 -212238.1965 18202.5374 0.0000 0.0000 34491.3878 -155379.7675 299.1272 -189871.1552 -155273.3623 298.9771 -121.7525 -91.9415 563344.2975 2.1256 2.1062 PRESSURE: 6338000 -349.982 -34.6363 99.1661 -34.6364 -455.579 18.1917 99.1656 18.1915 -270.643 GPRESSURE: 6338000 -304.77 0.316761 141.152 -42.2028 -345.897 37.3268 66.1613 -4.1626 -330.796 PRESSAVG: 6338000 -1.76522 7.98257 0.370847 7.98256 -3.09023 1.23031 0.370847 1.23034 18.8782 GPRESSAVG: 6338000 -1.68382 7.82561 0.32349 8.27139 -3.05504 1.3782 0.867217 1.08911 18.724 TIMING: 6338000 CPU: 16586.8, 0.00256747/step Wall: 16586.8, 0.00256747/step, 2.61168 hours remaining, 209.148438 MB of memory in use. ENERGY: 6338000 621.6216 1810.1319 1675.4411 101.2888 -211798.1566 17729.0546 0.0000 0.0000 34578.3918 -155282.2268 299.8817 -189860.6186 -155186.7452 299.3648 -358.7345 -327.1545 561949.4526 4.6743 4.6617 PRESSURE: 6339000 -51.1998 -122.587 159.474 -122.587 -51.3842 88.3347 159.473 88.3352 49.3463 GPRESSURE: 6339000 -0.65223 -48.3818 93.0712 -193.332 -12.8421 144.81 175.147 32.6503 62.0939 PRESSAVG: 6339000 -26.323 4.09062 12.2585 4.09065 14.7479 3.55867 12.2585 3.55868 18.4405 GPRESSAVG: 6339000 -26.147 3.998 12.0946 3.95364 14.7973 3.4049 11.9919 3.45589 18.2477 TIMING: 6339000 CPU: 16589.4, 0.00256299/step Wall: 16589.4, 0.00256299/step, 2.60642 hours remaining, 209.148438 MB of memory in use. ENERGY: 6339000 614.4673 1769.5404 1712.8241 102.7283 -212762.5614 18483.5270 0.0000 0.0000 34598.8265 -155480.6479 300.0590 -190079.4744 -155387.8667 299.0287 -17.7459 16.1998 560900.1478 2.2885 2.2993 PRESSURE: 6340000 -173.17 -20.5447 -223.491 -20.5441 -188.382 -13.7409 -223.49 -13.7395 -258.489 GPRESSURE: 6340000 -149.711 -40.8192 -154.168 -24.9296 -116.33 52.5789 -228.876 17.0969 -254.473 PRESSAVG: 6340000 10.9018 -30.5371 19.6588 -30.5371 -13.7469 31.3704 19.6588 31.3704 0.251787 GPRESSAVG: 6340000 10.8182 -30.3597 20.1009 -30.0272 -13.6095 31.4912 19.8261 31.4356 0.449666 TIMING: 6340000 CPU: 16591.9, 0.00256377/step Wall: 16591.9, 0.00256377/step, 2.60649 hours remaining, 209.148438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6340000 620.1254 1872.0908 1707.9533 109.0452 -212279.9446 18108.1028 0.0000 0.0000 34542.3886 -155320.2384 299.5695 -189862.6270 -155226.6375 299.2496 -206.6802 -173.5044 563470.6625 -0.8644 -0.7805 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6340000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6340000 WRITING COORDINATES TO RESTART FILE AT STEP 6340000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6340000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 16595.9 LDB: ============== END OF LOAD BALANCING =============== 16595.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16595.9 LDB: ============= START OF LOAD BALANCING ============== 16596.2 LDB: Largest compute 5837 load 0.018256 is 15.3% of average load 0.119627 LDB: Average compute 0.001340 is 1.1% of average load 0.119627 LDB: TIME 16596.2 LOAD: AVG 0.119627 MAX 0.161874 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.285 MB LDB: TIME 16596.2 LOAD: AVG 0.119627 MAX 0.161874 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.289 MB LDB: TIME 16596.2 LOAD: AVG 0.119627 MAX 0.161874 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.289 MB LDB: ============== END OF LOAD BALANCING =============== 16596.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16596.2 PRESSURE: 6341000 -82.5088 -65.1131 -21.7167 -65.1128 -71.754 35.4697 -21.7165 35.4682 128.675 GPRESSURE: 6341000 -70.5126 -134.69 -41.8824 -72.9728 -11.2742 27.5504 -42.259 28.6066 155.204 PRESSAVG: 6341000 -10.0379 -5.29919 -7.6947 -5.29921 17.0622 -10.6389 -7.69469 -10.6389 0.10165 GPRESSAVG: 6341000 -10.02 -5.82022 -7.94883 -5.59066 17.129 -10.6369 -7.75475 -11.0225 0.175085 TIMING: 6341000 CPU: 16594.6, 0.00266456/step Wall: 16594.6, 0.00266456/step, 2.70823 hours remaining, 208.753906 MB of memory in use. ENERGY: 6341000 577.4675 1860.8631 1689.3359 101.9367 -212371.4650 18099.4162 0.0000 0.0000 34707.1978 -155335.2478 300.9988 -190042.4456 -155238.5701 298.5693 -8.5293 24.4723 561241.2060 2.3753 2.4280 PRESSURE: 6342000 -27.8183 110.548 -148.579 110.549 -56.6736 -70.9422 -148.578 -70.9412 88.7847 GPRESSURE: 6342000 13.7322 203.211 -137.939 20.5231 -0.172986 -130.755 -155.18 3.47699 96.2297 PRESSAVG: 6342000 -20.3146 -4.3631 12.7647 -4.3631 8.76557 -7.20522 12.7647 -7.20519 4.05705 GPRESSAVG: 6342000 -20.2288 -4.21355 12.812 -4.23652 8.66453 -7.08833 12.7858 -6.8639 3.94557 TIMING: 6342000 CPU: 16597.1, 0.00255754/step Wall: 16597.1, 0.00255754/step, 2.59875 hours remaining, 208.824219 MB of memory in use. ENERGY: 6342000 605.5561 1832.9549 1706.2697 108.5842 -212366.1820 18186.4773 0.0000 0.0000 34441.1246 -155485.2152 298.6913 -189926.3398 -155388.2164 299.2945 1.4309 36.5963 561020.7912 -2.4973 -2.5396 PRESSURE: 6343000 -79.9007 87.7378 189.475 87.7376 -131.509 -55.2262 189.474 -55.2255 -13.7202 GPRESSURE: 6343000 -12.8951 134.433 79.136 159.628 -172.82 -6.92835 301.234 -18.4043 65.075 PRESSAVG: 6343000 -6.74325 36.1685 -15.5251 36.1685 18.2727 8.28465 -15.5251 8.28466 13.6413 GPRESSAVG: 6343000 -6.99728 36.4858 -15.5865 36.0025 18.2985 8.3008 -15.5641 8.05295 13.724 TIMING: 6343000 CPU: 16599.7, 0.00256265/step Wall: 16599.7, 0.00256265/step, 2.60323 hours remaining, 208.824219 MB of memory in use. ENERGY: 6343000 614.9763 1817.5483 1729.3475 99.8863 -211993.0294 18119.5643 0.0000 0.0000 34426.3059 -155185.4008 298.5628 -189611.7067 -155090.5852 299.5755 -75.0432 -40.2134 561355.1608 8.3903 8.3417 PRESSURE: 6344000 -67.0084 -85.5267 -18.5845 -85.5271 75.0887 78.7388 -18.5836 78.7401 -141.675 GPRESSURE: 6344000 -83.0058 -12.3887 -0.796503 -117.7 90.5329 14.1087 -29.1561 60.8113 -69.7228 PRESSAVG: 6344000 5.54762 -11.7136 5.47858 -11.7136 20.4559 -3.64117 5.47862 -3.64117 -19.1222 GPRESSAVG: 6344000 5.15457 -11.8903 5.55231 -11.886 20.4547 -3.62312 5.42413 -3.47158 -19.0234 TIMING: 6344000 CPU: 16602.3, 0.00255975/step Wall: 16602.3, 0.00255975/step, 2.59957 hours remaining, 208.824219 MB of memory in use. ENERGY: 6344000 581.3714 1782.9726 1693.5395 102.8671 -211936.1803 18027.7764 0.0000 0.0000 34452.7920 -155294.8614 298.7925 -189747.6533 -155191.6010 299.7417 -44.5315 -20.7319 562557.5273 2.2938 2.1953 LDB: ============= START OF LOAD BALANCING ============== 16606.2 LDB: ============== END OF LOAD BALANCING =============== 16606.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16606.2 LDB: ============= START OF LOAD BALANCING ============== 16606.4 LDB: Largest compute 5837 load 0.018423 is 15.4% of average load 0.119593 LDB: Average compute 0.001339 is 1.1% of average load 0.119593 LDB: TIME 16606.4 LOAD: AVG 0.119593 MAX 0.160597 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 210.059 MB LDB: TIME 16606.4 LOAD: AVG 0.119593 MAX 0.160597 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.262 MB LDB: TIME 16606.4 LOAD: AVG 0.119593 MAX 0.160597 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.262 MB LDB: ============== END OF LOAD BALANCING =============== 16606.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16606.4 PRESSURE: 6345000 -149.718 102.033 65.7594 102.035 -390.739 55.7362 65.7596 55.7354 -70.1992 GPRESSURE: 6345000 -166.642 86.0711 155.772 195.638 -257.293 108.503 84.4116 50.9221 -76.1508 PRESSAVG: 6345000 7.17935 -2.67982 2.12151 -2.67985 -4.50212 -2.26902 2.12154 -2.269 2.54747 GPRESSAVG: 6345000 7.19892 -2.85736 1.93652 -2.33604 -4.6626 -2.35868 2.32591 -2.18483 2.80908 TIMING: 6345000 CPU: 16604.8, 0.00258127/step Wall: 16604.8, 0.00258127/step, 2.62071 hours remaining, 209.871094 MB of memory in use. ENERGY: 6345000 582.0312 1774.1456 1693.6721 103.7590 -211413.3874 17767.9542 0.0000 0.0000 34409.3001 -155082.5253 298.4153 -189491.8254 -154987.9801 299.4380 -203.5521 -166.6952 561980.0275 1.7416 1.7818 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6345000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6345000 WRITING COORDINATES TO RESTART FILE AT STEP 6345000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6345000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6346000 1.74977 342.392 174.402 342.391 -49.48 -118.708 174.403 -118.71 -90.7763 GPRESSURE: 6346000 37.2555 410.918 170.581 289.553 -2.96918 -185.041 130.547 -176.952 -59.2952 PRESSAVG: 6346000 16.9853 3.14786 -13.1906 3.14784 8.94418 1.15204 -13.1906 1.15198 -23.2241 GPRESSAVG: 6346000 17.0244 3.54042 -13.1689 2.87714 8.99968 1.68423 -13.456 0.593514 -23.3493 TIMING: 6346000 CPU: 16607.4, 0.00259047/step Wall: 16607.4, 0.00259047/step, 2.62933 hours remaining, 210.101562 MB of memory in use. ENERGY: 6346000 628.8511 1742.6150 1701.4023 100.0199 -212300.4236 18189.6567 0.0000 0.0000 34597.3113 -155340.5673 300.0458 -189937.8786 -155243.6394 299.4200 -46.1688 -8.3363 561909.3695 0.9018 0.8916 PRESSURE: 6347000 267.568 160.276 15.8306 160.277 269.782 103.674 15.8304 103.675 172.695 GPRESSURE: 6347000 328.362 163.657 32.1247 159.327 319.269 99.1199 24.9837 -10.997 161.62 PRESSAVG: 6347000 12.7206 15.6793 -24.0618 15.6793 14.9108 3.73781 -24.0618 3.73788 -9.16226 GPRESSAVG: 6347000 12.8074 15.441 -24.1459 15.911 14.9985 3.46258 -23.8294 4.16679 -9.0327 TIMING: 6347000 CPU: 16610, 0.00257932/step Wall: 16610, 0.00257932/step, 2.6173 hours remaining, 210.101562 MB of memory in use. ENERGY: 6347000 593.1136 1755.2458 1728.8073 103.1979 -212944.4070 18879.1524 0.0000 0.0000 34624.2674 -155260.6225 300.2796 -189884.8898 -155167.7873 299.3879 236.6818 269.7502 561192.5829 6.1564 6.2577 PRESSURE: 6348000 -180.684 10.6998 -7.46809 10.7001 36.4965 -79.4137 -7.4678 -79.4151 -186.311 GPRESSURE: 6348000 -147.206 -15.9761 -10.8459 7.65602 86.0714 -170.956 -47.3572 18.5165 -165.622 PRESSAVG: 6348000 -10.0627 17.0017 23.5128 17.0017 20.8973 16.0261 23.5128 16.0261 -0.344166 GPRESSAVG: 6348000 -9.61378 16.8155 23.4451 16.7959 20.566 15.6747 23.8253 16.087 -0.435738 TIMING: 6348000 CPU: 16612.6, 0.002568/step Wall: 16612.6, 0.002568/step, 2.60509 hours remaining, 210.246094 MB of memory in use. ENERGY: 6348000 599.6747 1798.1653 1714.3652 105.1939 -212031.3904 18018.7522 0.0000 0.0000 34418.2919 -155376.9472 298.4933 -189795.2391 -155281.4181 299.5640 -110.1663 -75.5856 562299.5978 3.4968 3.5055 LDB: ============= START OF LOAD BALANCING ============== 16616.5 LDB: ============== END OF LOAD BALANCING =============== 16616.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16616.5 LDB: ============= START OF LOAD BALANCING ============== 16616.8 LDB: Largest compute 5829 load 0.018203 is 15.2% of average load 0.119590 LDB: Average compute 0.001340 is 1.1% of average load 0.119590 LDB: TIME 16616.8 LOAD: AVG 0.11959 MAX 0.160754 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.07 MB LDB: TIME 16616.8 LOAD: AVG 0.11959 MAX 0.160754 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.273 MB LDB: TIME 16616.8 LOAD: AVG 0.11959 MAX 0.160754 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.273 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16616.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16616.8 PRESSURE: 6349000 19.7509 25.0428 -22.7013 25.0425 -118.919 48.5893 -22.7011 48.5893 -21.991 GPRESSURE: 6349000 31.7613 -1.28228 4.67844 26.7902 -126.735 139.397 -27.2645 -15.1253 51.1001 PRESSAVG: 6349000 16.6174 0.99409 6.38818 0.994127 7.91534 -11.6543 6.38819 -11.6543 -23.5895 GPRESSAVG: 6349000 16.3503 1.13386 6.62434 1.32897 7.99316 -11.3648 5.74103 -11.3524 -23.5653 TIMING: 6349000 CPU: 16615.2, 0.00259276/step Wall: 16615.2, 0.00259276/step, 2.62949 hours remaining, 207.523438 MB of memory in use. ENERGY: 6349000 577.3179 1806.3919 1717.2898 115.7626 -212450.0245 18402.0856 0.0000 0.0000 34503.5303 -155327.6463 299.2325 -189831.1766 -155231.9857 298.9103 -40.3862 -14.6246 563581.9033 0.3144 0.2594 PRESSURE: 6350000 76.8593 -6.96846 10.8345 -6.9683 77.3519 -109.708 10.8346 -109.707 399.37 GPRESSURE: 6350000 137.108 -15.5298 -20.9177 45.6299 132.168 -78.4736 10.8467 -197.563 389.6 PRESSAVG: 6350000 25.242 32.0061 -1.24798 32.0061 -50.0141 -36.6274 -1.24798 -36.6274 42.9763 GPRESSAVG: 6350000 25.3922 32.4816 -1.38889 31.5805 -49.9776 -36.5839 -1.08785 -36.7755 42.844 TIMING: 6350000 CPU: 16617.7, 0.00256808/step Wall: 16617.7, 0.00256808/step, 2.60375 hours remaining, 207.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6350000 614.8511 1797.0702 1701.5322 90.4300 -212960.3401 18670.5920 0.0000 0.0000 34483.9192 -155601.9453 299.0624 -190085.8645 -155519.5889 298.9059 184.5271 219.6255 562020.2810 6.0681 6.0862 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6350000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6350000 WRITING COORDINATES TO RESTART FILE AT STEP 6350000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6350000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6351000 -40.045 120.235 68.8926 120.236 207.522 -5.27585 68.8938 -5.27652 60.3825 GPRESSURE: 6351000 -41.0371 156.917 116.798 174.832 238.993 79.197 143.329 -22.9805 111.405 PRESSAVG: 6351000 -31.5435 -8.66999 -26.1087 -8.66999 -18.5672 -4.2748 -26.1088 -4.27488 41.6338 GPRESSAVG: 6351000 -31.6949 -9.06296 -25.816 -8.35153 -18.7182 -4.27532 -26.1995 -4.09542 41.8127 TIMING: 6351000 CPU: 16620.4, 0.00261993/step Wall: 16620.4, 0.00261993/step, 2.65559 hours remaining, 207.648438 MB of memory in use. ENERGY: 6351000 613.9010 1802.9519 1705.4287 96.5685 -212734.6781 18396.6698 0.0000 0.0000 34402.7812 -155716.3770 298.3588 -190119.1582 -155633.1793 298.0341 75.9532 103.1202 561040.2116 -2.8256 -2.8668 PRESSURE: 6352000 -144.851 -88.4922 218.262 -88.4919 -135.807 -13.8622 218.263 -13.8632 0.612906 GPRESSURE: 6352000 -151.648 -63.6741 257.902 -38.7607 -77.1736 -206.794 204.096 59.334 46.2749 PRESSAVG: 6352000 -0.0413205 -13.9937 -4.74617 -13.9937 33.5159 26.6842 -4.74615 26.6842 -31.4312 GPRESSAVG: 6352000 -0.159631 -13.9498 -4.79371 -14.2256 33.5283 26.6015 -4.73441 26.8209 -31.3115 TIMING: 6352000 CPU: 16622.9, 0.00257077/step Wall: 16622.9, 0.00257077/step, 2.60505 hours remaining, 207.648438 MB of memory in use. ENERGY: 6352000 603.3254 1822.2214 1698.1772 90.7373 -212536.8015 18210.2882 0.0000 0.0000 34497.8284 -155614.2238 299.1831 -190112.0521 -155523.0923 298.5846 -93.3481 -60.8488 562104.9296 0.6811 0.6857 LDB: ============= START OF LOAD BALANCING ============== 16626.9 LDB: ============== END OF LOAD BALANCING =============== 16626.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16626.9 LDB: ============= START OF LOAD BALANCING ============== 16627.1 LDB: Largest compute 5829 load 0.017259 is 14.4% of average load 0.119609 LDB: Average compute 0.001336 is 1.1% of average load 0.119609 LDB: TIME 16627.1 LOAD: AVG 0.119609 MAX 0.162367 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.168 MB LDB: TIME 16627.1 LOAD: AVG 0.119609 MAX 0.162367 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.168 MB LDB: TIME 16627.1 LOAD: AVG 0.119609 MAX 0.162367 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.168 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16627.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16627.1 PRESSURE: 6353000 -48.1991 -54.0338 -170.799 -54.0339 -119.044 24.5731 -170.799 24.5724 100.401 GPRESSURE: 6353000 -5.77507 -123.715 -142.862 -77.7955 -80.0022 3.57618 -96.6996 -1.55781 114.759 PRESSAVG: 6353000 0.00501663 -20.0202 -26.9418 -20.0203 -45.3672 42.3257 -26.9418 42.3258 36.7149 GPRESSAVG: 6353000 0.364384 -20.4092 -27.1426 -19.6789 -45.5591 42.5628 -26.6285 42.0388 36.6532 TIMING: 6353000 CPU: 16625.5, 0.00258477/step Wall: 16625.5, 0.00258477/step, 2.61851 hours remaining, 209.027344 MB of memory in use. ENERGY: 6353000 627.2241 1783.2489 1711.7770 102.1839 -212652.6263 18291.4040 0.0000 0.0000 34518.4578 -155618.3307 299.3620 -190136.7885 -155530.1128 298.9860 -22.2808 9.6606 561392.2211 -2.8824 -2.8472 PRESSURE: 6354000 -40.5747 62.4831 -112.94 62.4837 94.0707 45.6138 -112.94 45.6142 -51.9315 GPRESSURE: 6354000 -40.8503 73.5733 -131.15 63.7063 176.088 8.22095 -120.371 17.0006 -51.6929 PRESSAVG: 6354000 -4.58219 8.25146 -3.04642 8.25148 -21.0148 10.8818 -3.04639 10.8818 21.6662 GPRESSAVG: 6354000 -4.77185 8.39585 -3.06823 8.2085 -20.5512 10.4592 -3.03995 11.5019 21.4909 TIMING: 6354000 CPU: 16628.1, 0.00257194/step Wall: 16628.1, 0.00257194/step, 2.60481 hours remaining, 209.390625 MB of memory in use. ENERGY: 6354000 590.9359 1785.9548 1720.4953 107.7820 -212286.8450 18167.1319 0.0000 0.0000 34502.3911 -155412.1540 299.2226 -189914.5451 -155310.3235 298.8384 0.5215 27.8483 561986.9640 -1.3103 -1.2774 PRESSURE: 6355000 -216.173 14.3435 17.9181 14.3436 -255.874 162.861 17.9183 162.861 -130.938 GPRESSURE: 6355000 -176.821 30.8787 2.99857 53.5503 -202.261 111.9 52.5378 130.57 -122.897 PRESSAVG: 6355000 -2.34068 3.17274 -25.5266 3.17274 -17.2202 -11.1638 -25.5266 -11.1638 -9.26806 GPRESSAVG: 6355000 -2.37498 3.18229 -25.4585 3.21838 -17.3072 -10.9335 -25.9044 -11.1728 -9.37259 TIMING: 6355000 CPU: 16630.7, 0.00256454/step Wall: 16630.7, 0.00256454/step, 2.59659 hours remaining, 209.390625 MB of memory in use. ENERGY: 6355000 640.9404 1733.1641 1730.7644 96.1885 -211818.9088 17852.5376 0.0000 0.0000 34338.3803 -155426.9335 297.8002 -189765.3138 -155328.4308 298.8131 -200.9951 -167.3264 560771.1080 -9.6096 -9.6849 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6355000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6355000 WRITING COORDINATES TO RESTART FILE AT STEP 6355000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6355000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6356000 10.307 29.1469 26.304 29.1467 120.017 37.0975 26.303 37.0989 254.118 GPRESSURE: 6356000 71.664 -49.4155 114.894 35.2486 142.552 -33.6791 74.5062 67.0969 272.976 PRESSAVG: 6356000 1.48456 12.2191 30.0225 12.219 32.3399 12.4735 30.0225 12.4735 -3.88756 GPRESSAVG: 6356000 1.83834 12.3072 29.8712 12.4492 32.0035 12.4811 30.1513 12.1669 -3.84882 TIMING: 6356000 CPU: 16633.3, 0.00264989/step Wall: 16633.3, 0.00264989/step, 2.68228 hours remaining, 209.390625 MB of memory in use. ENERGY: 6356000 591.0991 1799.3335 1707.0783 112.3419 -212217.8907 18171.1571 0.0000 0.0000 34526.1746 -155310.7061 299.4289 -189836.8807 -155218.8307 299.3002 128.1472 162.3974 559844.4674 9.9790 9.9977 LDB: ============= START OF LOAD BALANCING ============== 16637.2 LDB: ============== END OF LOAD BALANCING =============== 16637.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16637.2 LDB: ============= START OF LOAD BALANCING ============== 16637.5 LDB: Largest compute 5837 load 0.018701 is 15.6% of average load 0.119710 LDB: Average compute 0.001342 is 1.1% of average load 0.119710 LDB: TIME 16637.5 LOAD: AVG 0.11971 MAX 0.159291 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.047 MB LDB: TIME 16637.5 LOAD: AVG 0.11971 MAX 0.159291 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.25 MB LDB: TIME 16637.5 LOAD: AVG 0.11971 MAX 0.159291 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.25 MB LDB: ============== END OF LOAD BALANCING =============== 16637.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16637.5 PRESSURE: 6357000 -35.4836 87.8 -59.5397 87.7999 -43.5225 -182.242 -59.5398 -182.242 29.9176 GPRESSURE: 6357000 -32.0092 60.266 -39.9889 74.5474 -29.7009 -140.935 -57.361 -86.7302 124.001 PRESSAVG: 6357000 -10.0678 -0.727933 14.9457 -0.727976 -11.5925 -4.09558 14.9457 -4.09558 29.9604 GPRESSAVG: 6357000 -10.3226 -0.354115 14.9688 -1.33358 -11.4996 -3.93203 14.8516 -4.13618 30.1098 TIMING: 6357000 CPU: 16635.9, 0.00259246/step Wall: 16635.9, 0.00259246/step, 2.62342 hours remaining, 207.304688 MB of memory in use. ENERGY: 6357000 594.6591 1762.6171 1701.5697 116.6662 -212162.3387 18210.1213 0.0000 0.0000 34499.6028 -155277.1026 299.1984 -189776.7053 -155191.0729 299.4009 -16.3628 20.7635 560734.2224 2.7667 2.7625 PRESSURE: 6358000 -107.69 -15.9311 -8.77505 -15.9304 -92.4394 87.0482 -8.77502 87.0465 -106.382 GPRESSURE: 6358000 -113.744 -64.3684 -23.5333 46.5827 -70.9563 27.185 -53.5778 -2.84793 -15.6311 PRESSAVG: 6358000 22.7022 -18.1558 -21.8925 -18.1558 -18.5528 -19.1906 -21.8925 -19.1906 -7.25149 GPRESSAVG: 6358000 22.8855 -18.7536 -21.6476 -18.2798 -18.6994 -19.0782 -21.8794 -19.1533 -7.35367 TIMING: 6358000 CPU: 16638.5, 0.00257067/step Wall: 16638.5, 0.00257067/step, 2.60066 hours remaining, 207.304688 MB of memory in use. ENERGY: 6358000 623.5621 1772.0508 1710.3818 112.3699 -212288.1962 18158.4443 0.0000 0.0000 34349.9908 -155561.3965 297.9009 -189911.3874 -155479.5650 298.8354 -102.1706 -66.7770 561579.5383 -1.0341 -1.0559 PRESSURE: 6359000 -234.308 107.21 -46.1427 107.21 -97.2798 -93.3536 -46.1432 -93.3535 87.864 GPRESSURE: 6359000 -282.251 65.5102 -2.20491 121.516 -32.4189 -131.01 -41.3328 -45.9277 170.83 PRESSAVG: 6359000 11.8284 -4.2855 -17.5493 -4.28548 37.0165 4.5495 -17.5493 4.5495 -37.0175 GPRESSAVG: 6359000 11.7249 -4.35951 -17.8225 -4.05468 37.1072 4.0462 -17.5406 4.91427 -36.9289 TIMING: 6359000 CPU: 16641, 0.00257961/step Wall: 16641, 0.00257961/step, 2.60899 hours remaining, 207.375000 MB of memory in use. ENERGY: 6359000 605.0004 1789.0124 1716.0161 111.8125 -212521.4003 18264.6066 0.0000 0.0000 34239.2750 -155795.6772 296.9407 -190034.9522 -155700.1092 298.5332 -81.2414 -47.9467 562516.4409 3.9425 3.9677 PRESSURE: 6360000 67.0846 46.7534 -132.822 46.7548 -65.4003 90.4198 -132.822 90.4205 90.688 GPRESSURE: 6360000 86.5627 -15.3797 -107.015 72.0021 34.5747 50.9994 -114.627 127.214 63.355 PRESSAVG: 6360000 -5.75373 -26.0424 7.48703 -26.0424 16.4225 7.95243 7.48703 7.95242 4.72686 GPRESSAVG: 6360000 -5.75231 -25.6496 7.09172 -26.3595 16.6001 8.44156 7.96059 7.53623 4.49704 TIMING: 6360000 CPU: 16643.6, 0.00257457/step Wall: 16643.6, 0.00257457/step, 2.60318 hours remaining, 207.375000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6360000 565.5701 1756.2364 1719.2667 107.5824 -212369.1985 18271.9191 0.0000 0.0000 34360.7243 -155587.8997 297.9940 -189948.6240 -155490.6557 297.9696 30.7908 61.4975 562091.4185 5.1319 5.1149 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6360000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6360000 WRITING COORDINATES TO RESTART FILE AT STEP 6360000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6360000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 16648 LDB: ============== END OF LOAD BALANCING =============== 16648 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16648 LDB: ============= START OF LOAD BALANCING ============== 16648.2 LDB: Largest compute 5837 load 0.019149 is 16.0% of average load 0.119565 LDB: Average compute 0.001350 is 1.1% of average load 0.119565 LDB: TIME 16648.2 LOAD: AVG 0.119565 MAX 0.159938 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.867 MB LDB: TIME 16648.3 LOAD: AVG 0.119565 MAX 0.159938 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.07 MB LDB: TIME 16648.3 LOAD: AVG 0.119565 MAX 0.159938 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.07 MB LDB: ============== END OF LOAD BALANCING =============== 16648.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16648.3 PRESSURE: 6361000 81.266 81.6851 14.5683 81.6856 -70.6577 98.5336 14.5677 98.5335 -234.991 GPRESSURE: 6361000 122.754 25.0239 -26.023 80.8117 -65.9117 73.5829 75.1034 44.2552 -173.247 PRESSAVG: 6361000 -7.07146 11.4942 -35.7765 11.4942 -13.0908 -8.25697 -35.7765 -8.257 30.5874 GPRESSAVG: 6361000 -6.81372 11.6525 -35.9687 11.5697 -13.024 -8.58547 -36.2499 -7.97786 30.45 TIMING: 6361000 CPU: 16646.6, 0.00303129/step Wall: 16646.6, 0.00303129/step, 3.06413 hours remaining, 207.875000 MB of memory in use. ENERGY: 6361000 581.8986 1759.0439 1689.5374 95.7813 -211879.1552 18125.4683 0.0000 0.0000 34456.1883 -155171.2374 298.8219 -189627.4258 -155072.6313 298.7059 -74.7941 -38.8017 561945.4645 3.4750 3.5374 PRESSURE: 6362000 -173.916 -33.1672 73.5457 -33.1661 68.0622 125.69 73.5453 125.69 -159.168 GPRESSURE: 6362000 -120.693 -89.8452 32.1693 -93.4679 38.6911 43.7031 92.0251 170.006 -88.9156 PRESSAVG: 6362000 11.3414 6.4469 1.33786 6.44692 -25.6885 -6.13317 1.33784 -6.13316 14.4876 GPRESSAVG: 6362000 11.4353 6.4599 1.45398 5.94385 -25.5631 -5.75869 1.42991 -6.5295 14.2925 TIMING: 6362000 CPU: 16649.2, 0.00257014/step Wall: 16649.2, 0.00257014/step, 2.59727 hours remaining, 207.945312 MB of memory in use. ENERGY: 6362000 601.6577 1791.8454 1719.6477 92.4181 -212034.0077 18056.7265 0.0000 0.0000 34507.8726 -155263.8398 299.2702 -189771.7124 -155171.6876 299.3566 -88.3405 -56.9726 562509.0183 0.0468 0.0549 PRESSURE: 6363000 41.4824 38.5744 -23.6299 38.5737 9.81608 -94.3537 -23.629 -94.3529 139.311 GPRESSURE: 6363000 105.688 30.8025 -21.1896 76.3055 35.5583 -56.1654 4.36496 -82.5365 149.919 PRESSAVG: 6363000 -11.387 -11.7736 2.21698 -11.7736 -6.50449 -14.951 2.21699 -14.9511 23.1174 GPRESSAVG: 6363000 -11.3695 -11.7989 2.27758 -11.022 -6.84307 -14.9325 2.45582 -14.915 23.4239 TIMING: 6363000 CPU: 16651.8, 0.00256934/step Wall: 16651.8, 0.00256934/step, 2.59575 hours remaining, 207.945312 MB of memory in use. ENERGY: 6363000 587.4242 1743.2353 1705.3069 108.7445 -212273.3826 18323.0598 0.0000 0.0000 34536.4523 -155269.1597 299.5180 -189805.6120 -155177.7862 299.4443 63.5366 97.0551 561502.4618 1.7420 1.7371 PRESSURE: 6364000 -144.252 34.7583 -75.2633 34.7589 126.264 -33.4576 -75.2629 -33.4569 52.2538 GPRESSURE: 6364000 -84.752 -54.3808 -82.7141 71.6218 131.341 -55.3705 -1.13253 -11.8288 77.5406 PRESSAVG: 6364000 2.72622 18.2023 51.3665 18.2023 -11.0208 4.30869 51.3664 4.30869 14.5337 GPRESSAVG: 6364000 2.54846 17.7102 51.3004 18.1949 -10.4445 3.81835 51.1774 4.46983 14.1761 TIMING: 6364000 CPU: 16654.4, 0.00257614/step Wall: 16654.4, 0.00257614/step, 2.6019 hours remaining, 207.945312 MB of memory in use. ENERGY: 6364000 611.4979 1755.0271 1693.4706 107.0595 -212724.7546 18350.1365 0.0000 0.0000 34656.4577 -155551.1054 300.5588 -190207.5631 -155458.0224 299.5020 11.4217 41.3766 561245.6599 2.0797 2.0934 LDB: ============= START OF LOAD BALANCING ============== 16658.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 16658.3 LDB: =============== DONE WITH MIGRATION ================ 16658.3 LDB: ============= START OF LOAD BALANCING ============== 16658.5 LDB: Largest compute 5837 load 0.019092 is 16.0% of average load 0.119551 LDB: Average compute 0.001349 is 1.1% of average load 0.119551 LDB: TIME 16658.6 LOAD: AVG 0.119551 MAX 0.159037 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.641 MB LDB: TIME 16658.6 LOAD: AVG 0.119551 MAX 0.159037 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.828 MB LDB: TIME 16658.6 LOAD: AVG 0.119551 MAX 0.159037 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.828 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16658.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16658.6 PRESSURE: 6365000 74.4519 108.262 100.337 108.263 15.0974 33.903 100.337 33.904 74.1974 GPRESSURE: 6365000 144.595 68.5963 180.672 123.64 24.9476 13.5315 30.3934 -53.6436 107.727 PRESSAVG: 6365000 -9.98994 21.3417 24.1401 21.3417 -11.058 -11.2535 24.1401 -11.2535 8.60973 GPRESSAVG: 6365000 -9.64033 20.9614 24.2937 21.6921 -11.235 -11.1527 24.0556 -11.1366 8.66564 TIMING: 6365000 CPU: 16656.9, 0.00257908/step Wall: 16656.9, 0.00257908/step, 2.60415 hours remaining, 209.101562 MB of memory in use. ENERGY: 6365000 565.5339 1828.1385 1700.0121 89.5306 -212848.7951 18280.8959 0.0000 0.0000 34615.0253 -155769.6588 300.1995 -190384.6841 -155678.7969 298.0784 54.5822 92.4232 560261.0378 -4.1461 -4.0699 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6365000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6365000 WRITING COORDINATES TO RESTART FILE AT STEP 6365000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6365000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6366000 -112.488 54.6745 -125.831 54.6742 113.934 -176.072 -125.83 -176.071 81.5328 GPRESSURE: 6366000 -47.4509 19.8174 -117.834 194.115 124.321 -210.847 -92.0414 -180.918 112.914 PRESSAVG: 6366000 13.5451 16.5583 -29.1985 16.5583 -5.14882 -20.2226 -29.1986 -20.2226 2.87454 GPRESSAVG: 6366000 13.5297 17.3534 -29.2075 15.963 -5.25887 -20.308 -29.1986 -19.8169 2.80856 TIMING: 6366000 CPU: 16659.5, 0.00258549/step Wall: 16659.5, 0.00258549/step, 2.60991 hours remaining, 209.429688 MB of memory in use. ENERGY: 6366000 618.9306 1794.7028 1699.1461 93.0542 -212876.4471 18463.9767 0.0000 0.0000 34689.9538 -155516.6829 300.8493 -190206.6367 -155419.4847 298.7939 27.6596 63.2613 560558.3596 3.7570 3.6931 PRESSURE: 6367000 -54.2221 148.727 67.0881 148.727 -72.5843 102.909 67.0887 102.907 -122.072 GPRESSURE: 6367000 -40.1678 154.633 10.3199 119.344 -2.78753 61.1675 97.069 74.3442 -104.727 PRESSAVG: 6367000 0.615686 13.4269 21.4993 13.4269 22.1384 -8.68503 21.4993 -8.68497 -13.1206 GPRESSAVG: 6367000 0.857083 13.0194 21.2801 13.7494 21.9546 -8.54532 21.9745 -8.76859 -12.9303 TIMING: 6367000 CPU: 16662.1, 0.0025654/step Wall: 16662.1, 0.00256539/step, 2.58891 hours remaining, 209.429688 MB of memory in use. ENERGY: 6367000 620.9469 1825.8659 1708.5856 94.2932 -212749.9116 18290.8922 0.0000 0.0000 34572.2375 -155637.0903 299.8284 -190209.3279 -155547.9253 298.6237 -82.9595 -49.2274 561264.8590 3.2112 3.2938 PRESSURE: 6368000 -75.6498 17.2248 -72.8967 17.2252 160.626 38.8923 -72.8972 38.8928 -69.7145 GPRESSURE: 6368000 -65.9587 80.3975 -125.582 -8.67121 150.048 59.7204 -69.8289 17.3191 37.2948 PRESSAVG: 6368000 -17.3583 21.2147 0.448745 21.2146 7.63198 40.8218 0.448735 40.8218 20.2603 GPRESSAVG: 6368000 -17.3348 21.1864 0.501966 21.2944 7.75071 41.226 0.22305 40.8364 20.2871 TIMING: 6368000 CPU: 16664.7, 0.00256375/step Wall: 16664.7, 0.00256375/step, 2.58654 hours remaining, 209.429688 MB of memory in use. ENERGY: 6368000 629.5203 1849.0837 1732.6328 97.3042 -212742.8846 18305.1485 0.0000 0.0000 34561.0721 -155568.1229 299.7315 -190129.1950 -155472.3290 298.4379 5.0873 40.4614 560641.1898 3.5113 3.5677 LDB: ============= START OF LOAD BALANCING ============== 16668.6 LDB: ============== END OF LOAD BALANCING =============== 16668.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16668.6 LDB: ============= START OF LOAD BALANCING ============== 16668.8 LDB: Largest compute 5829 load 0.018437 is 15.4% of average load 0.119512 LDB: Average compute 0.001340 is 1.1% of average load 0.119512 LDB: TIME 16668.8 LOAD: AVG 0.119512 MAX 0.159684 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.844 MB LDB: TIME 16668.8 LOAD: AVG 0.119512 MAX 0.159684 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.051 MB LDB: TIME 16668.8 LOAD: AVG 0.119512 MAX 0.159684 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.051 MB LDB: ============== END OF LOAD BALANCING =============== 16668.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16668.9 PRESSURE: 6369000 -100.694 -196.607 -44.5483 -196.607 -107.741 179.985 -44.5489 179.985 172.754 GPRESSURE: 6369000 -68.8553 -214.391 -28.6002 -238.893 -60.8385 124.882 -83.8437 213.128 187.759 PRESSAVG: 6369000 -4.77674 4.13315 -13.7467 4.13314 -22.8084 20.5043 -13.7467 20.5043 37.6531 GPRESSAVG: 6369000 -4.69996 4.31683 -13.7366 3.56811 -22.377 20.1215 -13.8006 20.7761 37.5633 TIMING: 6369000 CPU: 16667.2, 0.00258333/step Wall: 16667.2, 0.00258333/step, 2.60558 hours remaining, 209.000000 MB of memory in use. ENERGY: 6369000 617.3031 1793.3447 1704.5891 111.9342 -212103.6969 18214.8324 0.0000 0.0000 34541.5359 -155120.1575 299.5621 -189661.6934 -155023.2835 299.3451 -11.8937 19.3552 561624.2487 3.3560 3.4955 PRESSURE: 6370000 -127.163 -83.5266 63.6247 -83.5245 38.5908 -59.5909 63.624 -59.5894 24.2676 GPRESSURE: 6370000 -90.3788 -122.477 37.4271 -125.114 90.2247 -16.524 125.383 -183.231 41.015 PRESSAVG: 6370000 -21.1332 -16.9032 27.9054 -16.9032 -1.03582 -11.1275 27.9054 -11.1274 12.1551 GPRESSAVG: 6370000 -20.9098 -16.6373 27.6369 -16.8379 -1.26129 -11.1683 28.1653 -11.3157 12.3125 TIMING: 6370000 CPU: 16669.8, 0.00256589/step Wall: 16669.8, 0.00256589/step, 2.58727 hours remaining, 209.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6370000 596.9653 1773.4323 1734.2817 96.7527 -211966.8516 18157.6586 0.0000 0.0000 34528.8719 -155078.8891 299.4523 -189607.7610 -154989.5284 300.0100 -21.4347 13.6203 562179.3020 -3.3380 -3.2862 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6370000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6370000 WRITING COORDINATES TO RESTART FILE AT STEP 6370000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6370000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6371000 -247.449 8.34424 -72.7818 8.34372 21.6278 -9.89823 -72.7821 -9.89817 -41.7904 GPRESSURE: 6371000 -215.251 -12.3753 -131.67 67.28 41.7907 7.9434 -65.6784 -84.9872 -4.12839 PRESSAVG: 6371000 27.9619 -26.4282 2.4967 -26.4282 -18.4836 31.9051 2.4967 31.9051 5.19329 GPRESSAVG: 6371000 27.8983 -26.4361 2.67583 -26.1611 -18.2886 32.2495 2.38202 31.8386 5.04272 TIMING: 6371000 CPU: 16672.5, 0.0026487/step Wall: 16672.5, 0.0026487/step, 2.67004 hours remaining, 209.308594 MB of memory in use. ENERGY: 6371000 620.5612 1811.9700 1713.8798 97.2024 -211909.5896 18221.2951 0.0000 0.0000 34517.8333 -154926.8479 299.3566 -189444.6812 -154841.3026 299.5707 -89.2039 -59.1962 564728.7100 4.8905 4.8841 PRESSURE: 6372000 69.7769 173.057 58.1272 173.056 -103.593 -35.5793 58.1273 -35.5811 2.89728 GPRESSURE: 6372000 77.2093 239.131 86.0249 88.3866 -44.2275 -53.7707 54.0293 -6.84769 43.7714 PRESSAVG: 6372000 3.29543 11.9069 -8.84221 11.9069 -39.8698 -5.37521 -8.84222 -5.3752 28.7539 GPRESSAVG: 6372000 3.18025 12.452 -8.31812 11.7472 -39.8817 -5.83786 -9.26406 -5.22117 28.6151 TIMING: 6372000 CPU: 16675, 0.0025606/step Wall: 16675, 0.0025606/step, 2.58052 hours remaining, 209.308594 MB of memory in use. ENERGY: 6372000 594.4056 1733.8219 1726.2371 98.0150 -211950.4419 18164.7153 0.0000 0.0000 34607.2622 -155025.9848 300.1321 -189633.2470 -154937.5924 300.5249 -10.3062 25.5844 560528.6650 -2.6068 -2.6954 LDB: ============= START OF LOAD BALANCING ============== 16678.9 LDB: ============== END OF LOAD BALANCING =============== 16678.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16678.9 LDB: ============= START OF LOAD BALANCING ============== 16679.2 LDB: Largest compute 5829 load 0.019028 is 15.9% of average load 0.119549 LDB: Average compute 0.001338 is 1.1% of average load 0.119549 LDB: TIME 16679.2 LOAD: AVG 0.119549 MAX 0.161423 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.816 MB LDB: TIME 16679.2 LOAD: AVG 0.119549 MAX 0.161423 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.059 MB LDB: TIME 16679.2 LOAD: AVG 0.119549 MAX 0.161423 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.059 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16679.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16679.2 PRESSURE: 6373000 -55.0793 -86.4742 55.1408 -86.4739 251.282 -220.755 55.1409 -220.755 76.9276 GPRESSURE: 6373000 3.76258 -38.7436 46.9031 -98.6036 285.583 -292.88 133.86 -226.472 75.6835 PRESSAVG: 6373000 32.9704 -6.97817 6.8917 -6.97818 8.30948 -12.4524 6.89168 -12.4524 -15.0383 GPRESSAVG: 6373000 32.9223 -7.35169 6.36409 -6.91035 8.26234 -12.755 7.19859 -12.2782 -15.0115 TIMING: 6373000 CPU: 16677.6, 0.00257865/step Wall: 16677.6, 0.00257865/step, 2.59799 hours remaining, 209.250000 MB of memory in use. ENERGY: 6373000 589.6597 1793.3666 1738.0216 98.1054 -212347.4609 18359.2295 0.0000 0.0000 34599.3227 -155169.7554 300.0633 -189769.0781 -155079.0348 299.9953 91.0433 121.6763 561473.6053 8.7472 8.7244 PRESSURE: 6374000 346.72 -94.8243 -76.0298 -94.8239 47.2902 -116.46 -76.0284 -116.461 150.088 GPRESSURE: 6374000 429.226 -124.593 -76.1703 -117.33 1.97385 -68.633 -79.6606 -168.534 213.995 PRESSAVG: 6374000 1.2413 -21.7946 -13.2203 -21.7946 4.74369 -21.2728 -13.2203 -21.2729 -0.126085 GPRESSAVG: 6374000 1.08506 -21.8824 -12.9803 -21.4065 4.75501 -21.1826 -13.4099 -21.2888 -0.0623831 TIMING: 6374000 CPU: 16680.2, 0.00256392/step Wall: 16680.2, 0.00256392/step, 2.58244 hours remaining, 209.250000 MB of memory in use. ENERGY: 6374000 609.3086 1735.5915 1703.8681 107.9709 -212482.2178 18524.0870 0.0000 0.0000 34601.7360 -155199.6558 300.0842 -189801.3918 -155114.7695 299.5833 181.3663 215.0649 563082.7929 1.9530 1.9259 PRESSURE: 6375000 -92.2039 -60.5523 -12.9362 -60.5528 -122.806 34.3988 -12.9373 34.3979 -209.67 GPRESSURE: 6375000 -89.3818 -63.7521 20.6603 -99.2453 -69.1451 -2.10469 -91.2022 49.2226 -166.142 PRESSAVG: 6375000 -5.36584 43.2648 -15.8906 43.2648 19.6609 14.2879 -15.8906 14.2879 -21.3511 GPRESSAVG: 6375000 -5.40152 43.0298 -15.8435 43.3945 19.8621 14.3017 -16.0059 14.1901 -21.6465 TIMING: 6375000 CPU: 16682.7, 0.00256565/step Wall: 16682.7, 0.00256565/step, 2.58347 hours remaining, 209.406250 MB of memory in use. ENERGY: 6375000 633.0458 1763.4338 1712.7487 107.4977 -212071.3449 17987.6239 0.0000 0.0000 34498.1160 -155368.8790 299.1856 -189866.9950 -155275.3302 299.7461 -141.5599 -108.2230 561759.4437 -2.3520 -2.3953 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6375000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6375000 WRITING COORDINATES TO RESTART FILE AT STEP 6375000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6375000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6376000 65.922 -56.0697 105.68 -56.0689 -158.314 -63.3205 105.68 -63.3206 -298.953 GPRESSURE: 6376000 58.3387 -23.9988 105.04 -97.0945 -122.396 -77.1171 55.0997 -96.075 -241.379 PRESSAVG: 6376000 21.7854 -1.59469 9.10201 -1.59467 -5.51367 -11.8951 9.10204 -11.8951 -8.39007 GPRESSAVG: 6376000 21.9878 -1.52378 8.98441 -2.02638 -5.69745 -11.9896 9.70155 -11.5833 -8.23824 TIMING: 6376000 CPU: 16685.4, 0.00265888/step Wall: 16685.4, 0.00265888/step, 2.67661 hours remaining, 209.406250 MB of memory in use. ENERGY: 6376000 579.7116 1803.7057 1696.4220 107.3772 -212018.3609 18013.3036 0.0000 0.0000 34428.7750 -155389.0659 298.5842 -189817.8409 -155296.7470 298.5615 -130.4485 -101.8123 563062.0896 2.6272 2.6840 LDB: ============= START OF LOAD BALANCING ============== 16689.3 LDB: ============== END OF LOAD BALANCING =============== 16689.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16689.3 LDB: ============= START OF LOAD BALANCING ============== 16689.6 LDB: Largest compute 5829 load 0.018542 is 15.5% of average load 0.119471 LDB: Average compute 0.001346 is 1.1% of average load 0.119471 LDB: TIME 16689.6 LOAD: AVG 0.119471 MAX 0.158022 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.875 MB LDB: TIME 16689.6 LOAD: AVG 0.119471 MAX 0.158022 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.898 MB LDB: TIME 16689.6 LOAD: AVG 0.119471 MAX 0.158022 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.898 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16689.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16689.6 PRESSURE: 6377000 -167.07 19.7862 -45.2552 19.7849 -118.393 17.5672 -45.2565 17.5692 -288.881 GPRESSURE: 6377000 -100.514 -3.31619 -33.1923 -70.0464 -89.4709 31.0539 -10.8635 9.17957 -279.802 PRESSAVG: 6377000 -19.7742 -21.774 9.02259 -21.7741 -7.32947 -1.91166 9.02256 -1.91172 21.6579 GPRESSAVG: 6377000 -19.8825 -21.7991 8.66858 -21.7019 -7.1007 -1.62355 8.9523 -2.02536 21.3505 TIMING: 6377000 CPU: 16688, 0.00257739/step Wall: 16688, 0.00257739/step, 2.59385 hours remaining, 209.484375 MB of memory in use. ENERGY: 6377000 604.8331 1784.2051 1738.8832 104.0901 -212182.5710 18120.7540 0.0000 0.0000 34603.7183 -155226.0870 300.1014 -189829.8054 -155127.2228 299.4418 -191.4483 -156.5956 562295.0941 -1.8153 -1.8776 PRESSURE: 6378000 155.953 67.2018 -69.751 67.2015 111.941 -57.1283 -69.7509 -57.129 122.5 GPRESSURE: 6378000 151.363 180.272 -60.445 -18.9776 167.38 -124.518 -19.7197 -68.7938 180.222 PRESSAVG: 6378000 19.5868 13.1645 3.7418 13.1645 8.36614 2.30225 3.74179 2.30222 -4.84253 GPRESSAVG: 6378000 19.3877 13.1547 3.79466 13.1852 8.40401 2.21903 3.53352 2.47727 -4.62913 TIMING: 6378000 CPU: 16690.5, 0.00256965/step Wall: 16690.5, 0.00256965/step, 2.58536 hours remaining, 209.753906 MB of memory in use. ENERGY: 6378000 601.3556 1849.6174 1709.0749 93.9967 -212510.1497 18580.2649 0.0000 0.0000 34549.7371 -155126.1032 299.6332 -189675.8403 -155033.3950 299.7838 130.1312 166.3215 562705.4191 7.7035 7.7209 PRESSURE: 6379000 66.971 -8.37453 -200.463 -8.37438 -113.782 21.834 -200.463 21.834 -24.0991 GPRESSURE: 6379000 114.105 -102.512 -159.315 -19.6315 -87.4649 6.54431 -185.839 -1.9716 16.7988 PRESSAVG: 6379000 17.155 4.80632 -3.90191 4.80635 5.82602 7.60524 -3.9019 7.60525 -14.699 GPRESSAVG: 6379000 17.1589 4.76062 -3.94184 4.39556 5.57753 7.66565 -3.5009 7.5713 -14.5361 TIMING: 6379000 CPU: 16693.1, 0.00256659/step Wall: 16693.1, 0.00256658/step, 2.58156 hours remaining, 209.753906 MB of memory in use. ENERGY: 6379000 593.1792 1820.4331 1728.1910 107.0665 -212435.1477 18247.5341 0.0000 0.0000 34606.1193 -155332.6244 300.1222 -189938.7437 -155230.7869 299.8208 -23.6367 14.4797 560811.7579 2.7607 2.7335 PRESSURE: 6380000 404.408 -45.1209 118.617 -45.1218 4.01915 -52.1092 118.62 -52.1094 160.651 GPRESSURE: 6380000 374.523 -84.0019 134.861 -90.0382 65.399 -57.6282 72.0809 -0.844232 222.286 PRESSAVG: 6380000 15.8665 -50.667 12.2745 -50.667 -16.685 3.24329 12.2745 3.2433 18.0423 GPRESSAVG: 6380000 15.789 -50.6683 12.6203 -50.606 -16.4055 2.8791 11.6101 3.68406 17.8176 TIMING: 6380000 CPU: 16695.7, 0.0025677/step Wall: 16695.7, 0.0025677/step, 2.58196 hours remaining, 209.753906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6380000 575.5266 1841.6118 1703.2955 102.2890 -213076.5403 18647.8937 0.0000 0.0000 34405.5075 -155800.4162 298.3824 -190205.9237 -155717.5734 298.7446 189.6925 220.7362 560710.7073 5.7413 5.7337 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6380000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6380000 WRITING COORDINATES TO RESTART FILE AT STEP 6380000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6380000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 16699.6 LDB: ============== END OF LOAD BALANCING =============== 16699.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16699.6 LDB: ============= START OF LOAD BALANCING ============== 16699.9 LDB: Largest compute 5829 load 0.018452 is 15.4% of average load 0.119569 LDB: Average compute 0.001339 is 1.1% of average load 0.119569 LDB: TIME 16699.9 LOAD: AVG 0.119569 MAX 0.163094 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.539 MB LDB: TIME 16699.9 LOAD: AVG 0.119569 MAX 0.163094 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.742 MB LDB: TIME 16699.9 LOAD: AVG 0.119569 MAX 0.163094 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.742 MB LDB: ============== END OF LOAD BALANCING =============== 16699.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16699.9 PRESSURE: 6381000 -99.9571 11.596 99.4726 11.596 -36.9464 -221.067 99.4728 -221.067 -129.116 GPRESSURE: 6381000 -80.0434 -45.316 50.8283 -4.47214 -33.5541 -242.35 175.798 -219.353 -49.378 PRESSAVG: 6381000 3.65221 -9.22329 2.4163 -9.22335 32.7697 4.35734 2.4163 4.35734 -7.94107 GPRESSAVG: 6381000 3.42496 -9.54326 2.219 -9.14694 32.7206 4.509 2.6419 4.16139 -7.83878 TIMING: 6381000 CPU: 16698.3, 0.00260512/step Wall: 16698.3, 0.00260512/step, 2.61887 hours remaining, 207.816406 MB of memory in use. ENERGY: 6381000 613.7731 1850.8495 1696.4226 87.8856 -212520.7647 18105.2809 0.0000 0.0000 34533.6111 -155632.9419 299.4934 -190166.5530 -155537.3559 298.7446 -88.6732 -54.3252 560105.9584 9.4936 9.4356 PRESSURE: 6382000 56.9438 164.389 -11.2029 164.388 -88.3549 109.667 -11.2038 109.666 88.5164 GPRESSURE: 6382000 146.105 184.947 -125.59 243.281 -65.4644 138.87 28.436 129.377 75.2537 PRESSAVG: 6382000 -27.3034 -15.1848 -1.41077 -15.1849 40.0137 12.9751 -1.41077 12.975 -11.4702 GPRESSAVG: 6382000 -27.2237 -15.1801 -1.42197 -15.2998 39.7611 13.1258 -1.72206 12.8262 -11.5469 TIMING: 6382000 CPU: 16700.8, 0.00256868/step Wall: 16700.8, 0.00256868/step, 2.58152 hours remaining, 207.882812 MB of memory in use. ENERGY: 6382000 634.8403 1838.3827 1724.3596 104.7067 -211998.0464 18104.7080 0.0000 0.0000 34547.6989 -155043.3503 299.6156 -189591.0492 -154955.2409 299.8801 19.0351 51.9647 560400.2179 0.4134 0.3302 PRESSURE: 6383000 3.9418 -29.1082 -8.01063 -29.1098 -31.9545 35.1089 -8.01129 35.1082 -198.259 GPRESSURE: 6383000 71.4148 -90.5429 -65.4074 -8.32315 -68.6275 24.2541 -34.9442 66.5712 -139.253 PRESSAVG: 6383000 26.6459 -0.398634 35.0948 -0.398647 -17.4264 1.32834 35.0948 1.32834 -12.5352 GPRESSAVG: 6383000 26.3743 -0.325728 35.395 -0.591191 -17.1638 1.22012 35.064 1.6553 -12.7104 TIMING: 6383000 CPU: 16703.4, 0.00257442/step Wall: 16703.4, 0.00257442/step, 2.58658 hours remaining, 207.882812 MB of memory in use. ENERGY: 6383000 617.6982 1774.3702 1722.3016 99.2692 -212062.3618 18140.7396 0.0000 0.0000 34354.9968 -155352.9862 297.9443 -189707.9830 -155264.8544 300.2233 -75.4240 -45.4884 561198.8858 -1.1052 -1.1666 PRESSURE: 6384000 70.9838 -5.82603 181.139 -5.82581 244.308 59.1374 181.138 59.1375 -18.4463 GPRESSURE: 6384000 164.818 -59.5352 194.659 115.889 223.143 25.8043 78.0983 27.8272 14.0843 PRESSAVG: 6384000 -6.51465 -21.0867 0.857163 -21.0867 24.1468 -1.36563 0.857181 -1.36564 -2.09701 GPRESSAVG: 6384000 -6.52863 -20.8525 0.770034 -20.8277 24.4022 -1.41515 0.857578 -1.40984 -1.97995 TIMING: 6384000 CPU: 16706, 0.00256354/step Wall: 16706, 0.00256354/step, 2.57493 hours remaining, 207.882812 MB of memory in use. ENERGY: 6384000 607.6981 1759.4847 1704.7976 96.0469 -212308.6289 18292.9417 0.0000 0.0000 34835.2180 -155012.4419 302.1091 -189847.6599 -154912.2464 299.7259 98.9484 134.0149 560122.6284 5.1784 5.2979 LDB: ============= START OF LOAD BALANCING ============== 16709.9 LDB: ============== END OF LOAD BALANCING =============== 16709.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16709.9 LDB: ============= START OF LOAD BALANCING ============== 16710.2 LDB: Largest compute 5829 load 0.018143 is 15.2% of average load 0.119579 LDB: Average compute 0.001334 is 1.1% of average load 0.119579 LDB: TIME 16710.2 LOAD: AVG 0.119579 MAX 0.162204 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.875 MB LDB: TIME 16710.2 LOAD: AVG 0.119579 MAX 0.162204 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.898 MB LDB: TIME 16710.2 LOAD: AVG 0.119579 MAX 0.162204 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.898 MB LDB: ============== END OF LOAD BALANCING =============== 16710.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16710.2 PRESSURE: 6385000 -59.7616 -70.1429 146.7 -70.1421 115.342 -27.5765 146.701 -27.5776 -41.0956 GPRESSURE: 6385000 -18.9204 -70.8342 187.856 -136.101 161.33 43.2371 111.811 -67.6199 -29.1274 PRESSAVG: 6385000 36.7425 -9.10103 -7.13436 -9.10104 -15.8526 -7.93985 -7.13435 -7.93988 -2.75578 GPRESSAVG: 6385000 37.121 -8.63753 -7.27444 -9.79714 -15.9687 -8.34641 -6.76944 -7.9844 -2.971 TIMING: 6385000 CPU: 16708.6, 0.00257535/step Wall: 16708.6, 0.00257535/step, 2.58608 hours remaining, 209.871094 MB of memory in use. ENERGY: 6385000 598.7969 1780.8067 1706.9901 107.2528 -212059.0356 18154.5645 0.0000 0.0000 34830.2850 -154880.3397 302.0663 -189710.6247 -154783.5237 300.5874 4.8284 37.7607 559812.9912 6.0447 6.0604 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6385000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6385000 WRITING COORDINATES TO RESTART FILE AT STEP 6385000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6385000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6386000 -204.131 -24.9275 -45.6406 -24.9282 -32.0401 25.2851 -45.6413 25.2882 -206.028 GPRESSURE: 6386000 -179.047 -30.8682 2.52818 -84.7157 19.1848 -32.1114 -64.2871 40.0875 -186.201 PRESSAVG: 6386000 -12.7595 -10.1114 0.541002 -10.1114 23.1328 32.8393 0.540991 32.8393 -5.84435 GPRESSAVG: 6386000 -12.423 -10.4407 0.44742 -9.41637 23.1549 33.0678 0.638833 32.7742 -6.10242 TIMING: 6386000 CPU: 16711.2, 0.00264665/step Wall: 16711.2, 0.00264665/step, 2.65694 hours remaining, 209.941406 MB of memory in use. ENERGY: 6386000 596.2030 1792.3807 1739.4356 110.7787 -211742.6834 18008.5309 0.0000 0.0000 34450.8547 -155044.4998 298.7757 -189495.3545 -154953.7653 300.1397 -147.3997 -115.3545 562824.1799 1.5096 1.5432 PRESSURE: 6387000 119.452 39.2504 -219.751 39.2496 33.065 37.3347 -219.751 37.3342 45.7976 GPRESSURE: 6387000 121.944 11.2937 -171.165 40.7237 95.1848 41.106 -246.461 122.764 73.8117 PRESSAVG: 6387000 -6.02923 -32.9988 -4.00161 -32.9988 27.1448 33.9292 -4.0016 33.9292 0.133197 GPRESSAVG: 6387000 -6.45152 -33.0916 -3.32386 -33.3479 27.4236 33.8764 -4.03277 33.9468 0.214635 TIMING: 6387000 CPU: 16713.8, 0.00256405/step Wall: 16713.8, 0.00256405/step, 2.57331 hours remaining, 209.941406 MB of memory in use. ENERGY: 6387000 603.1227 1763.2806 1728.4117 91.5251 -212329.3624 18296.3955 0.0000 0.0000 34499.1260 -155347.5008 299.1943 -189846.6268 -155253.7138 299.6867 66.1049 96.9803 561884.3107 7.0829 7.0622 PRESSURE: 6388000 -80.7077 -47.8049 -15.2485 -47.8039 -56.8613 -83.9182 -15.2478 -83.9189 -246.411 GPRESSURE: 6388000 -49.823 -54.068 -10.9296 -26.5436 -83.5981 -41.4227 -0.712222 -150.548 -156.478 PRESSAVG: 6388000 -11.9042 -0.211383 18.4822 -0.211435 23.5754 14.8061 18.4822 14.8061 -6.2772 GPRESSAVG: 6388000 -11.6919 0.133339 18.2519 0.0673596 23.3324 15.1287 18.4535 14.4493 -6.26654 TIMING: 6388000 CPU: 16716.3, 0.00256145/step Wall: 16716.3, 0.00256145/step, 2.56999 hours remaining, 209.941406 MB of memory in use. ENERGY: 6388000 610.4051 1777.0819 1740.2744 115.5778 -211951.0364 18101.0954 0.0000 0.0000 34242.1939 -155364.4078 296.9661 -189606.6018 -155266.1272 299.0046 -127.9932 -96.6331 562063.3418 1.7980 1.7913 LDB: ============= START OF LOAD BALANCING ============== 16720.2 LDB: ============== END OF LOAD BALANCING =============== 16720.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16720.2 LDB: ============= START OF LOAD BALANCING ============== 16720.5 LDB: Largest compute 5829 load 0.019159 is 16.0% of average load 0.119587 LDB: Average compute 0.001340 is 1.1% of average load 0.119587 LDB: TIME 16720.5 LOAD: AVG 0.119587 MAX 0.160828 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.328 MB LDB: TIME 16720.5 LOAD: AVG 0.119587 MAX 0.160828 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.531 MB LDB: TIME 16720.5 LOAD: AVG 0.119587 MAX 0.160828 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.531 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16720.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16720.5 PRESSURE: 6389000 273.969 -167.925 65.9792 -167.925 192.746 -12.4492 65.9788 -12.4495 23.3852 GPRESSURE: 6389000 325.278 -154.176 134.264 -147.89 138.774 -81.5815 89.9819 -77.771 114.866 PRESSAVG: 6389000 9.95565 12.8299 1.94776 12.83 4.6192 2.48848 1.94776 2.4885 -4.41161 GPRESSAVG: 6389000 9.98795 12.3325 1.9661 12.4608 4.52006 2.3735 2.07592 2.52749 -4.16364 TIMING: 6389000 CPU: 16718.9, 0.00258061/step Wall: 16718.9, 0.00258061/step, 2.58849 hours remaining, 209.281250 MB of memory in use. ENERGY: 6389000 579.2969 1817.2200 1737.8841 106.0414 -212936.3407 18597.7585 0.0000 0.0000 34473.5773 -155624.5624 298.9727 -190098.1397 -155525.3994 298.9485 163.3668 192.9727 560134.8251 3.3877 3.4481 PRESSURE: 6390000 48.9127 45.5328 118.057 45.5341 204.122 65.9238 118.056 65.9243 14.9739 GPRESSURE: 6390000 140.859 58.6873 215.82 18.1802 225.384 135.84 33.8473 -8.60788 -17.662 PRESSAVG: 6390000 7.50014 -20.1734 28.0194 -20.1734 6.50398 -0.68473 28.0194 -0.684701 -1.81504 GPRESSAVG: 6390000 7.43588 -19.9075 28.0146 -20.4233 6.83014 -0.512914 28.0793 -0.465447 -1.9028 TIMING: 6390000 CPU: 16721.5, 0.00256268/step Wall: 16721.5, 0.00256268/step, 2.5698 hours remaining, 209.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6390000 603.2307 1831.7280 1734.5834 94.2602 -212270.7662 18350.7777 0.0000 0.0000 34648.6083 -155007.5779 300.4907 -189656.1861 -154915.7987 299.1606 89.3362 116.1938 561713.4645 4.0630 4.1211 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6390000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6390000 WRITING COORDINATES TO RESTART FILE AT STEP 6390000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6390000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6391000 -173.175 22.3569 -90.8661 22.3577 -167.395 -137.639 -90.8649 -137.639 -406.403 GPRESSURE: 6391000 -160.553 15.7771 -45.6124 15.3566 -170.49 -156.103 -119.926 -156.85 -325.1 PRESSAVG: 6391000 22.4298 -25.758 20.2285 -25.758 -20.6353 2.17956 20.2285 2.17957 5.30306 GPRESSAVG: 6391000 22.4571 -25.6149 20.2823 -25.745 -20.7119 1.71069 20.133 2.37491 5.07138 TIMING: 6391000 CPU: 16724.1, 0.00258404/step Wall: 16724.1, 0.00258404/step, 2.5905 hours remaining, 209.550781 MB of memory in use. ENERGY: 6391000 613.8810 1743.0441 1747.3269 111.7784 -211686.9634 17827.9445 0.0000 0.0000 34599.6468 -155043.3417 300.0661 -189642.9885 -154949.2920 300.1775 -248.9909 -218.7148 562522.4502 2.3658 2.2722 PRESSURE: 6392000 -177.895 -18.1195 -62.8146 -18.1197 -261.174 38.4055 -62.8144 38.4047 79.7719 GPRESSURE: 6392000 -194.347 -66.8364 -33.851 12.3359 -161.928 8.75395 -119.615 77.2331 98.157 PRESSAVG: 6392000 -15.195 16.6432 -8.01852 16.6432 5.80335 -28.5594 -8.01853 -28.5593 34.0347 GPRESSAVG: 6392000 -15.2232 16.2134 -7.96465 16.9673 5.77963 -28.1693 -8.2241 -28.8389 33.9593 TIMING: 6392000 CPU: 16726.6, 0.00256618/step Wall: 16726.6, 0.00256618/step, 2.57188 hours remaining, 209.550781 MB of memory in use. ENERGY: 6392000 642.4254 1759.8291 1701.2531 98.3880 -212243.9984 18163.4609 0.0000 0.0000 34423.3752 -155455.2667 298.5374 -189878.6419 -155364.2336 299.3008 -119.7655 -86.0392 561991.3271 8.2144 8.1719 LDB: ============= START OF LOAD BALANCING ============== 16730.5 LDB: ============== END OF LOAD BALANCING =============== 16730.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16730.5 LDB: ============= START OF LOAD BALANCING ============== 16730.8 LDB: Largest compute 5829 load 0.020174 is 16.9% of average load 0.119568 LDB: Average compute 0.001344 is 1.1% of average load 0.119568 LDB: TIME 16730.8 LOAD: AVG 0.119568 MAX 0.161465 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.078 MB LDB: TIME 16730.8 LOAD: AVG 0.119568 MAX 0.161465 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.152 MB LDB: TIME 16730.8 LOAD: AVG 0.119568 MAX 0.161465 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.152 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16730.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16730.8 PRESSURE: 6393000 -22.8504 -7.56085 -78.4615 -7.56147 -11.606 67.7651 -78.462 67.7662 -135.077 GPRESSURE: 6393000 9.45493 24.695 -98.0729 29.7359 49.9072 70.5157 -6.52872 5.08943 -129.914 PRESSAVG: 6393000 -23.2213 -4.57628 15.1492 -4.57627 4.89852 12.3229 15.1492 12.3229 13.2099 GPRESSAVG: 6393000 -22.9487 -4.09825 15.0147 -4.8007 5.13688 12.3298 15.3126 12.3824 13.0712 TIMING: 6393000 CPU: 16729.2, 0.0025788/step Wall: 16729.2, 0.00257881/step, 2.58382 hours remaining, 207.816406 MB of memory in use. ENERGY: 6393000 624.7810 1841.9514 1705.3534 112.3699 -212572.6367 18341.5592 0.0000 0.0000 34364.1903 -155582.4315 298.0241 -189946.6218 -155488.4526 298.8917 -56.5112 -23.5174 561932.5771 -1.7043 -1.5802 PRESSURE: 6394000 -69.1416 134.565 -38.0022 134.566 109.82 -124.407 -38.0016 -124.408 113.907 GPRESSURE: 6394000 -93.1729 86.5731 -66.8449 157.663 135.425 -185.228 -11.7929 -61.8603 199.064 PRESSAVG: 6394000 -18.7747 13.6343 -0.642088 13.6343 2.41015 43.073 -0.642063 43.073 18.2366 GPRESSAVG: 6394000 -18.972 13.6926 -1.00872 13.983 2.53744 43.0285 -0.196549 43.1164 18.1724 TIMING: 6394000 CPU: 16731.8, 0.00255933/step Wall: 16731.8, 0.00255933/step, 2.5636 hours remaining, 208.054688 MB of memory in use. ENERGY: 6394000 596.4523 1729.5293 1703.7551 92.0011 -212616.9085 18521.4734 0.0000 0.0000 34372.4880 -155601.2094 298.0960 -189973.6974 -155505.8786 299.4069 51.5283 80.4386 561808.6651 0.6240 0.5793 PRESSURE: 6395000 -172.845 -189.061 -7.81474 -189.06 -150.246 114.206 -7.81354 114.208 84.2907 GPRESSURE: 6395000 -172.821 -197.012 -82.7231 -203.695 -110.581 100.583 -13.0733 142.263 147.557 PRESSAVG: 6395000 -25.9526 14.3059 4.74127 14.3059 -7.60392 -5.23109 4.7413 -5.23113 13.3604 GPRESSAVG: 6395000 -25.4498 14.4221 4.49442 14.2045 -7.79433 -5.32908 4.53612 -5.33653 13.1139 TIMING: 6395000 CPU: 16734.3, 0.00256865/step Wall: 16734.3, 0.00256865/step, 2.57221 hours remaining, 208.054688 MB of memory in use. ENERGY: 6395000 611.4394 1804.3129 1713.6832 108.9228 -212519.2558 18156.8511 0.0000 0.0000 34517.2889 -155606.7576 299.3518 -190124.0465 -155518.1363 298.7214 -79.6000 -45.2818 561300.8785 -6.7320 -6.7101 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6395000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6395000 WRITING COORDINATES TO RESTART FILE AT STEP 6395000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6395000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6396000 176.629 170.21 -138.984 170.209 76.615 -72.2077 -138.984 -72.2081 89.319 GPRESSURE: 6396000 261.907 97.0927 -168.907 217.084 61.1021 -166.896 -170.74 -54.0163 112.329 PRESSAVG: 6396000 18.2202 -11.3415 -14.3335 -11.3415 4.61846 -22.6454 -14.3335 -22.6454 -17.1868 GPRESSAVG: 6396000 18.0127 -11.4118 -14.3921 -11.8486 4.6834 -22.6372 -14.3765 -22.3863 -16.9392 TIMING: 6396000 CPU: 16736.9, 0.00259214/step Wall: 16736.9, 0.00259214/step, 2.59502 hours remaining, 208.054688 MB of memory in use. ENERGY: 6396000 578.6407 1750.8725 1700.9881 103.1390 -212542.6385 18394.2824 0.0000 0.0000 34518.5563 -155496.1595 299.3628 -190014.7158 -155400.0221 298.7466 114.1876 145.1127 560343.6989 1.8840 1.9190 LDB: ============= START OF LOAD BALANCING ============== 16740.8 LDB: ============== END OF LOAD BALANCING =============== 16740.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16740.8 LDB: ============= START OF LOAD BALANCING ============== 16741.1 LDB: Largest compute 5829 load 0.019986 is 16.7% of average load 0.119604 LDB: Average compute 0.001342 is 1.1% of average load 0.119604 LDB: TIME 16741.1 LOAD: AVG 0.119604 MAX 0.159095 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.355 MB LDB: TIME 16741.1 LOAD: AVG 0.119604 MAX 0.159095 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.371 MB LDB: TIME 16741.1 LOAD: AVG 0.119604 MAX 0.159095 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.371 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16741.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16741.1 PRESSURE: 6397000 -113.046 154.277 -2.01503 154.277 186.575 -180.416 -2.01516 -180.414 119.463 GPRESSURE: 6397000 -79.3364 188.801 -26.6398 133.506 239.471 -177.022 30.3211 -99.839 129.244 PRESSAVG: 6397000 40.8107 23.47 2.80316 23.47 -7.66541 8.62622 2.80315 8.62621 -20.8608 GPRESSAVG: 6397000 40.9649 22.9696 2.48798 24.1109 -7.68215 8.35623 3.01059 8.50478 -20.9702 TIMING: 6397000 CPU: 16739.5, 0.00257993/step Wall: 16739.5, 0.00257993/step, 2.58208 hours remaining, 209.871094 MB of memory in use. ENERGY: 6397000 597.8252 1731.8083 1711.6902 105.3372 -212938.8191 18575.0039 0.0000 0.0000 34605.6409 -155611.5135 300.1181 -190217.1544 -155515.9710 298.6450 64.3307 96.4595 562228.0453 4.0949 4.1042 PRESSURE: 6398000 26.6061 135.844 18.1806 135.843 79.5678 -52.3533 18.181 -52.3525 -184.758 GPRESSURE: 6398000 25.819 137.769 28.1622 139.28 81.1495 -102.037 91.9668 -71.2379 -79.4162 PRESSAVG: 6398000 -18.0698 17.2326 29.7655 17.2326 -9.02983 -8.94752 29.7655 -8.94754 12.6467 GPRESSAVG: 6398000 -18.1342 17.5417 29.8857 16.7463 -9.04457 -8.60191 29.3799 -9.05766 12.8533 TIMING: 6398000 CPU: 16742.1, 0.00255791/step Wall: 16742.1, 0.00255791/step, 2.55933 hours remaining, 209.937500 MB of memory in use. ENERGY: 6398000 632.6128 1831.5571 1726.4284 100.1034 -212310.8809 18263.4835 0.0000 0.0000 34030.6874 -155726.0083 295.1318 -189756.6957 -155639.8352 297.7842 -26.1946 9.1841 561982.6880 -4.8177 -4.7752 PRESSURE: 6399000 -101.96 36.0485 -55.1278 36.0477 -117.275 217.654 -55.1286 217.653 -44.8838 GPRESSURE: 6399000 -76.0324 71.6563 -101.025 -64.4464 -53.6271 258.806 -99.8118 156.037 -27.3269 PRESSAVG: 6399000 3.99226 39.7353 -4.21131 39.7354 -14.3556 -42.281 -4.21131 -42.281 38.4282 GPRESSAVG: 6399000 4.00607 40.209 -4.26481 39.7149 -14.1986 -42.1323 -3.76735 -42.245 38.1533 TIMING: 6399000 CPU: 16744.6, 0.00255556/step Wall: 16744.6, 0.00255556/step, 2.55627 hours remaining, 209.937500 MB of memory in use. ENERGY: 6399000 627.1334 1810.0347 1687.7964 100.2664 -212348.4990 18231.2555 0.0000 0.0000 34503.7589 -155388.2536 299.2345 -189892.0125 -155299.9513 298.8787 -88.0398 -52.3288 562506.6656 9.3550 9.3203 PRESSURE: 6400000 -156.116 -49.6512 76.2105 -49.6497 51.8495 55.2265 76.2101 55.2254 308.17 GPRESSURE: 6400000 -130.456 -92.9198 78.1043 -109.651 32.2985 25.776 52.2799 91.568 396.803 PRESSAVG: 6400000 12.9975 25.9379 -2.11465 25.9379 10.1428 -7.08757 -2.11462 -7.08758 -13.5251 GPRESSAVG: 6400000 13.0117 25.8174 -2.1725 25.9323 9.98122 -7.44185 -2.13284 -7.20072 -13.462 TIMING: 6400000 CPU: 16747.2, 0.00256654/step Wall: 16747.2, 0.00256654/step, 2.56654 hours remaining, 209.937500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6400000 604.2479 1799.0730 1680.6929 96.4025 -212457.7397 18355.9809 0.0000 0.0000 34117.4919 -155803.8507 295.8846 -189921.3425 -155707.7430 298.2749 67.9678 99.5484 560593.5100 3.2051 3.1770 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6400000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6400000 WRITING COORDINATES TO RESTART FILE AT STEP 6400000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6400000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 16751.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 16751.2 LDB: =============== DONE WITH MIGRATION ================ 16751.2 LDB: ============= START OF LOAD BALANCING ============== 16751.4 LDB: Largest compute 5829 load 0.019433 is 16.2% of average load 0.119639 LDB: Average compute 0.001341 is 1.1% of average load 0.119639 LDB: TIME 16751.4 LOAD: AVG 0.119639 MAX 0.163417 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.023 MB LDB: TIME 16751.4 LOAD: AVG 0.119639 MAX 0.163417 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.023 MB LDB: TIME 16751.4 LOAD: AVG 0.119639 MAX 0.163417 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.023 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16751.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16751.4 PRESSURE: 6401000 -169.7 -80.3148 -33.7083 -80.3138 -227.301 -34.8547 -33.709 -34.8553 166.53 GPRESSURE: 6401000 -152.026 -52.6054 -19.7094 -113.908 -200.215 -17.6616 -44.0398 -103.587 206.516 PRESSAVG: 6401000 -33.1714 -8.52035 28.6585 -8.52033 -33.8865 35.6924 28.6585 35.6924 68.1016 GPRESSAVG: 6401000 -33.1252 -8.4661 28.6525 -8.44972 -34.0078 35.7634 28.7486 35.58 68.0643 TIMING: 6401000 CPU: 16749.8, 0.0026603/step Wall: 16749.8, 0.0026603/step, 2.65956 hours remaining, 208.164062 MB of memory in use. ENERGY: 6401000 575.3503 1805.5505 1721.9957 102.0427 -212444.7353 18169.9263 0.0000 0.0000 34577.3424 -155492.5273 299.8726 -190069.8697 -155407.1624 298.3255 -76.8237 -48.5752 561979.6540 0.3479 0.3104 PRESSURE: 6402000 146.94 -79.7281 -89.3744 -79.7281 -224.761 -50.5284 -89.3736 -50.5278 -164.432 GPRESSURE: 6402000 229.401 -69.1778 -142.405 -86.1889 -192.207 -113.046 -29.2487 26.8891 -171.349 PRESSAVG: 6402000 44.4047 -11.4841 -12.2502 -11.4841 0.145473 16.6536 -12.2502 16.6536 -24.3768 GPRESSAVG: 6402000 44.5504 -11.3958 -12.4495 -11.3916 0.299089 16.5027 -12.3319 16.6299 -24.7315 TIMING: 6402000 CPU: 16752.4, 0.00257284/step Wall: 16752.4, 0.00257284/step, 2.57141 hours remaining, 208.164062 MB of memory in use. ENERGY: 6402000 615.0405 1833.3614 1727.5897 94.7301 -212084.7747 18102.5336 0.0000 0.0000 34524.3927 -155187.1267 299.4134 -189711.5195 -155093.4324 299.7607 -80.7510 -44.7182 562277.3381 6.7245 6.7060 PRESSURE: 6403000 141.167 -252.806 -5.12045 -252.806 -293.128 -89.0372 -5.11954 -89.0371 -87.931 GPRESSURE: 6403000 165.065 -219.406 -49.5357 -233.785 -249.675 -71.5385 -45.9632 -77.8188 -62.5491 PRESSAVG: 6403000 19.5621 -2.18791 -13.0768 -2.18793 -30.9636 18.3779 -13.0768 18.3779 10.3288 GPRESSAVG: 6403000 19.614 -2.61369 -13.7762 -2.6185 -30.9663 18.5348 -12.5649 18.8184 10.1387 TIMING: 6403000 CPU: 16755, 0.00255997/step Wall: 16755, 0.00255997/step, 2.55783 hours remaining, 208.164062 MB of memory in use. ENERGY: 6403000 632.5747 1778.6607 1690.4725 114.9231 -211808.9424 18173.9923 0.0000 0.0000 34438.8687 -154979.4504 298.6717 -189418.3191 -154887.7396 299.3772 -79.9640 -49.0533 564345.6847 -0.3576 -0.4045 PRESSURE: 6404000 62.3544 -64.9238 -70.268 -64.9247 -57.3151 -11.3628 -70.2685 -11.3608 -181.503 GPRESSURE: 6404000 71.9379 -35.6992 -59.1203 -105.846 16.0745 -58.4969 -57.0754 14.7733 -185.268 PRESSAVG: 6404000 -33.4823 -14.6862 -30.7886 -14.6862 -2.97022 25.7508 -30.7886 25.7507 26.0951 GPRESSAVG: 6404000 -33.5759 -14.3799 -30.7137 -15.1055 -2.97021 26.1301 -30.9793 25.2463 26.1599 TIMING: 6404000 CPU: 16757.5, 0.00256579/step Wall: 16757.5, 0.00256579/step, 2.56294 hours remaining, 208.164062 MB of memory in use. ENERGY: 6404000 609.5229 1794.6432 1727.0566 106.2766 -212194.8605 18170.7259 0.0000 0.0000 34628.0454 -155158.5900 300.3124 -189786.6353 -155064.0731 300.2406 -58.8212 -32.4186 561442.2981 -3.4525 -3.4621 LDB: ============= START OF LOAD BALANCING ============== 16761.5 LDB: ============== END OF LOAD BALANCING =============== 16761.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16761.5 LDB: ============= START OF LOAD BALANCING ============== 16761.7 LDB: Largest compute 5829 load 0.019782 is 16.5% of average load 0.119580 LDB: Average compute 0.001349 is 1.1% of average load 0.119580 LDB: TIME 16761.7 LOAD: AVG 0.11958 MAX 0.161829 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 210.902 MB LDB: TIME 16761.7 LOAD: AVG 0.11958 MAX 0.161829 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.973 MB LDB: TIME 16761.7 LOAD: AVG 0.11958 MAX 0.161829 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.973 MB LDB: ============== END OF LOAD BALANCING =============== 16761.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16761.7 PRESSURE: 6405000 72.5251 -77.8399 -89.9091 -77.8394 142.843 -132.299 -89.9097 -132.298 -70.8242 GPRESSURE: 6405000 55.1807 -107.489 -62.3525 -64.9376 155.745 -92.6149 -89.0276 -156.849 30.3815 PRESSAVG: 6405000 6.27199 38.4669 16.806 38.4669 6.0392 13.5507 16.806 13.5507 -2.72326 GPRESSAVG: 6405000 5.9191 38.4278 17.0583 39.1644 5.61447 13.6242 16.9061 13.3887 -2.299 TIMING: 6405000 CPU: 16760.1, 0.00258819/step Wall: 16760.1, 0.00258819/step, 2.58459 hours remaining, 206.332031 MB of memory in use. ENERGY: 6405000 586.8892 1801.2834 1698.8819 94.9151 -212821.8876 18502.1692 0.0000 0.0000 34746.6869 -155391.0618 301.3413 -190137.7487 -155302.2696 299.5518 48.1813 80.4357 561922.4182 3.1960 3.0782 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6405000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6405000 WRITING COORDINATES TO RESTART FILE AT STEP 6405000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6405000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6406000 -110.373 207.512 14.5638 207.513 -61.3673 238.209 14.5631 238.209 119.125 GPRESSURE: 6406000 -59.4508 348.247 -17.4713 96.5573 -60.7659 266.946 56.5015 213.93 174.618 PRESSAVG: 6406000 27.2451 29.1469 -8.12795 29.1469 -43.6491 -20.4543 -8.12793 -20.4542 19.7383 GPRESSAVG: 6406000 27.2003 29.223 -7.4465 29.1831 -43.2311 -20.3823 -8.62612 -20.5634 19.6077 TIMING: 6406000 CPU: 16762.7, 0.00258451/step Wall: 16762.7, 0.00258451/step, 2.5802 hours remaining, 206.570312 MB of memory in use. ENERGY: 6406000 599.3148 1772.1364 1724.7833 105.6766 -211968.3951 18036.2009 0.0000 0.0000 34676.9810 -155053.3020 300.7368 -189730.2830 -154957.2925 299.9459 -17.5383 18.1339 561795.3833 1.1115 1.1923 PRESSURE: 6407000 -198.203 191.882 -20.4815 191.883 18.5237 32.1194 -20.4831 32.119 184.11 GPRESSURE: 6407000 -170.215 205.339 -29.3374 293 8.76217 44.5698 -22.6711 37.2194 247.439 PRESSAVG: 6407000 26.0128 29.8193 5.38008 29.8193 -3.64534 17.5756 5.38014 17.5756 -7.85121 GPRESSAVG: 6407000 26.112 29.786 4.65425 30.2866 -3.42246 17.4424 5.71775 17.4817 -8.00307 TIMING: 6407000 CPU: 16765.3, 0.00256761/step Wall: 16765.3, 0.00256761/step, 2.56262 hours remaining, 206.570312 MB of memory in use. ENERGY: 6407000 631.8662 1796.6789 1737.3303 97.2454 -212533.9775 18510.9654 0.0000 0.0000 34766.0630 -154993.8284 301.5093 -189759.8914 -154907.2941 300.2067 1.4770 28.6621 563562.8765 4.8388 4.8955 PRESSURE: 6408000 -141.471 71.0514 75.0178 71.0524 -181.17 -18.6983 75.0178 -18.6972 -20.5752 GPRESSURE: 6408000 -128.478 27.1461 41.1892 71.0432 -125.276 -7.85556 119.178 -58.695 6.15817 PRESSAVG: 6408000 19.3836 20.1686 -6.06279 20.1686 -2.45747 -2.09198 -6.0628 -2.09199 -10.9604 GPRESSAVG: 6408000 19.487 19.8572 -6.19648 20.0142 -2.50267 -1.67069 -6.39237 -2.44016 -10.9751 TIMING: 6408000 CPU: 16767.8, 0.00256217/step Wall: 16767.8, 0.00256217/step, 2.55648 hours remaining, 206.570312 MB of memory in use. ENERGY: 6408000 568.0908 1791.6560 1737.7039 111.7526 -212177.7205 18183.8463 0.0000 0.0000 34566.3160 -155218.3548 299.7770 -189784.6708 -155126.7485 300.2488 -114.4056 -82.5319 564104.3853 1.9886 2.0031 LDB: ============= START OF LOAD BALANCING ============== 16771.8 LDB: ============== END OF LOAD BALANCING =============== 16771.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16771.8 LDB: ============= START OF LOAD BALANCING ============== 16772 LDB: Largest compute 5829 load 0.019348 is 16.2% of average load 0.119516 LDB: Average compute 0.001347 is 1.1% of average load 0.119516 LDB: TIME 16772 LOAD: AVG 0.119516 MAX 0.161483 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.676 MB LDB: TIME 16772 LOAD: AVG 0.119516 MAX 0.161483 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.879 MB LDB: TIME 16772 LOAD: AVG 0.119516 MAX 0.161483 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.879 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16772 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16772 PRESSURE: 6409000 44.4528 52.2498 -0.0562577 52.2499 -36.1672 -36.089 -0.0570971 -36.0888 -417.104 GPRESSURE: 6409000 43.4864 118.036 -34.1641 95.6576 30.9693 -59.2286 -56.4541 22.16 -380.162 PRESSAVG: 6409000 -3.7294 40.1456 -5.76886 40.1456 -16.3655 21.8434 -5.76886 21.8434 38.6347 GPRESSAVG: 6409000 -3.80615 40.741 -5.16234 40.0623 -16.4687 21.2907 -5.93208 22.4379 38.723 TIMING: 6409000 CPU: 16770.4, 0.00258104/step Wall: 16770.4, 0.00258104/step, 2.57459 hours remaining, 207.855469 MB of memory in use. ENERGY: 6409000 587.7007 1817.3603 1719.0712 97.6352 -212210.2859 18108.1142 0.0000 0.0000 34720.6159 -155159.7884 301.1152 -189880.4043 -155067.6017 299.3102 -136.2728 -101.9020 562083.5528 6.1799 6.1494 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6410000 WRITING COORDINATES TO RESTART FILE AT STEP 6410000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6410000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6410000 6.57967 203.011 172.51 203.011 -93.1107 -73.3837 172.509 -73.3825 -73.7757 GPRESSURE: 6410000 12.0985 103.132 218.422 165.609 -44.4129 -144.211 226.202 -90.7433 -37.2587 PRESSAVG: 6410000 -1.8389 -24.603 -16.7197 -24.603 9.78537 13.6625 -16.7197 13.6625 -2.88602 GPRESSAVG: 6410000 -1.72196 -25.0149 -16.7633 -24.365 9.76884 13.6143 -17.1102 13.5061 -2.84906 TIMING: 6410000 CPU: 16773, 0.00258211/step Wall: 16773, 0.00258211/step, 2.57494 hours remaining, 208.000000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6410000 648.3734 1752.9639 1744.1398 99.4202 -212101.2454 18012.6509 0.0000 0.0000 34583.3785 -155260.3188 299.9250 -189843.6973 -155168.4324 299.6826 -53.4356 -23.1910 561105.1090 1.6868 1.7326 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6410000 PRESSURE: 6411000 24.9588 253.16 59.0871 253.161 39.6951 89.1839 59.0868 89.1837 -91.6794 GPRESSURE: 6411000 43.0654 227.885 105.168 277.173 86.2869 62.4851 26.7077 137.665 -48.4345 PRESSAVG: 6411000 -17.7355 46.7093 -24.3454 46.7093 6.78595 12.6968 -24.3454 12.6968 9.35599 GPRESSAVG: 6411000 -17.7776 46.6161 -24.8155 46.7793 6.77359 12.6422 -24.3344 12.6727 9.43926 TIMING: 6411000 CPU: 16775.6, 0.0025657/step Wall: 16775.6, 0.0025657/step, 2.55786 hours remaining, 208.000000 MB of memory in use. ENERGY: 6411000 610.0395 1807.9488 1728.1447 103.9230 -212035.0323 18295.8708 0.0000 0.0000 34369.4065 -155119.6990 298.0693 -189489.1055 -155031.7189 299.4163 -9.0085 26.9726 563019.9354 -0.5312 -0.5216 PRESSURE: 6412000 -207.203 -87.8226 40.55 -87.8226 -71.6365 -62.7959 40.5503 -62.7966 -22.3648 GPRESSURE: 6412000 -168.388 -88.8476 -40.736 -66.108 -57.6322 -88.8331 142.806 18.0469 14.5794 PRESSAVG: 6412000 -14.0655 -9.47579 -0.288808 -9.4758 -0.0873474 8.77986 -0.288805 8.77983 9.15271 GPRESSAVG: 6412000 -14.0241 -9.1882 -0.110854 -9.31622 -0.157957 9.11197 -0.333169 8.86966 9.06369 TIMING: 6412000 CPU: 16778.1, 0.00256325/step Wall: 16778.1, 0.00256325/step, 2.55471 hours remaining, 208.000000 MB of memory in use. ENERGY: 6412000 620.8965 1730.1745 1732.0375 111.2539 -212556.1532 18234.5104 0.0000 0.0000 34618.0027 -155509.2776 300.2253 -190127.2802 -155418.1666 299.3010 -100.4014 -70.4804 562411.8108 -1.6667 -1.7061 LDB: ============= START OF LOAD BALANCING ============== 16782.1 LDB: ============== END OF LOAD BALANCING =============== 16782.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16782.1 LDB: ============= START OF LOAD BALANCING ============== 16782.3 LDB: Largest compute 5829 load 0.020234 is 16.9% of average load 0.119668 LDB: Average compute 0.001344 is 1.1% of average load 0.119668 LDB: TIME 16782.3 LOAD: AVG 0.119668 MAX 0.159953 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.078 MB LDB: TIME 16782.3 LOAD: AVG 0.119668 MAX 0.159953 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.078 MB LDB: TIME 16782.3 LOAD: AVG 0.119668 MAX 0.159953 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.078 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16782.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16782.3 PRESSURE: 6413000 -22.5017 9.87219 16.8758 9.87262 -280.832 -110.3 16.8746 -110.299 -90.8032 GPRESSURE: 6413000 23.3391 -3.40579 171.709 10.6017 -241.057 -128.549 14.5699 -88.9946 -70.0139 PRESSAVG: 6413000 -40.1002 -1.48173 -3.70489 -1.48174 20.7979 -35.0617 -3.70488 -35.0617 1.55244 GPRESSAVG: 6413000 -39.964 -1.47306 -3.96963 -1.78895 20.8844 -34.8902 -3.67183 -35.0517 1.31775 TIMING: 6413000 CPU: 16780.7, 0.00257362/step Wall: 16780.7, 0.00257362/step, 2.56432 hours remaining, 207.796875 MB of memory in use. ENERGY: 6413000 633.8342 1823.8058 1732.0495 85.7845 -212642.1432 18379.9130 0.0000 0.0000 34665.4217 -155321.3345 300.6365 -189986.7562 -155237.3696 299.3820 -131.3789 -95.9106 561684.8585 -5.9166 -5.9206 PRESSURE: 6414000 -5.30041 -52.4681 158.88 -52.4679 39.7024 -24.0826 158.88 -24.0822 40.2232 GPRESSURE: 6414000 48.1201 -137.742 95.7692 -42.168 42.7845 -56.3871 143.424 -75.7066 75.8962 PRESSAVG: 6414000 6.21479 -21.6838 56.0285 -21.6838 -14.8949 37.3799 56.0285 37.3799 31.2374 GPRESSAVG: 6414000 6.23646 -21.8293 56.5309 -21.7944 -14.9075 37.0566 56.086 37.2572 31.2214 TIMING: 6414000 CPU: 16783.3, 0.00256269/step Wall: 16783.3, 0.00256269/step, 2.55273 hours remaining, 208.000000 MB of memory in use. ENERGY: 6414000 604.0642 1756.8289 1747.1235 102.7933 -212092.2423 18154.2404 0.0000 0.0000 34471.6860 -155255.5060 298.9563 -189727.1919 -155170.8546 299.0031 24.8751 55.6002 561606.5541 7.5191 7.5168 PRESSURE: 6415000 -160.729 -112.257 6.92937 -112.257 236.091 -111.314 6.93025 -111.314 -186.608 GPRESSURE: 6415000 -143.55 -127.846 27.7469 -138.232 284.555 -82.2342 21.1628 1.52274 -151.276 PRESSAVG: 6415000 22.4265 -22.7373 36.4849 -22.7373 3.27438 4.02095 36.4849 4.02095 -22.4321 GPRESSAVG: 6415000 22.3288 -22.791 36.0444 -22.2326 3.34498 4.39058 36.5543 3.84187 -22.3631 TIMING: 6415000 CPU: 16785.8, 0.00257316/step Wall: 16785.8, 0.00257316/step, 2.56243 hours remaining, 208.000000 MB of memory in use. ENERGY: 6415000 611.5131 1741.3273 1721.7153 105.8404 -212006.2561 18042.3803 0.0000 0.0000 34486.0304 -155297.4493 299.0807 -189783.4797 -155211.5771 299.3525 -37.0818 -3.4239 560392.7583 1.0896 1.1036 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6415000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6415000 WRITING COORDINATES TO RESTART FILE AT STEP 6415000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6415000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6416000 -66.6572 -31.4874 -166.021 -31.4879 -183.231 17.2137 -166.02 17.2138 -310.432 GPRESSURE: 6416000 -27.6937 21.913 -151.534 -68.293 -134.143 -14.8966 -191.738 -13.1507 -304.583 PRESSAVG: 6416000 -8.03517 -2.30781 6.06258 -2.30781 -6.66612 5.9559 6.06263 5.9559 23.0195 GPRESSAVG: 6416000 -8.19982 -2.13672 5.62986 -2.81466 -6.77221 5.74292 6.18505 5.70933 23.1557 TIMING: 6416000 CPU: 16788.5, 0.00264194/step Wall: 16788.5, 0.00264194/step, 2.6302 hours remaining, 208.125000 MB of memory in use. ENERGY: 6416000 589.4355 1756.7312 1711.2830 89.8585 -212240.6636 18149.1817 0.0000 0.0000 34491.6185 -155452.5552 299.1292 -189944.1737 -155353.7654 299.1820 -186.7736 -155.4732 563252.0026 2.7727 2.7279 LDB: ============= START OF LOAD BALANCING ============== 16792.4 LDB: ============== END OF LOAD BALANCING =============== 16792.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16792.4 LDB: ============= START OF LOAD BALANCING ============== 16792.7 LDB: Largest compute 5829 load 0.019715 is 16.5% of average load 0.119537 LDB: Average compute 0.001341 is 1.1% of average load 0.119537 LDB: TIME 16792.7 LOAD: AVG 0.119537 MAX 0.160518 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.301 MB LDB: TIME 16792.7 LOAD: AVG 0.119537 MAX 0.160518 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.371 MB LDB: TIME 16792.7 LOAD: AVG 0.119537 MAX 0.160518 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.371 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16792.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16792.7 PRESSURE: 6417000 -45.8841 178.716 83.2129 178.715 -158.179 -99.7232 83.2117 -99.7251 -62.1539 GPRESSURE: 6417000 10.772 170.377 96.3248 189.328 -127.519 -44.9309 96.4723 -141.78 -52.7786 PRESSAVG: 6417000 48.0366 21.4954 26.9832 21.4954 -18.8168 7.1249 26.9832 7.12491 -5.16645 GPRESSAVG: 6417000 48.0447 21.1155 27.281 21.952 -18.7656 6.86015 26.769 7.56418 -5.267 TIMING: 6417000 CPU: 16791.1, 0.00256876/step Wall: 16791.1, 0.00256877/step, 2.55664 hours remaining, 208.691406 MB of memory in use. ENERGY: 6417000 589.3460 1808.1944 1734.2939 101.4463 -211960.7797 18065.4953 0.0000 0.0000 34472.4995 -155189.5043 298.9634 -189662.0038 -155098.0395 299.0728 -88.7389 -56.5085 562078.8053 8.0178 8.0040 PRESSURE: 6418000 -89.7404 103.576 133.254 103.577 29.8149 -165.117 133.254 -165.117 -307.329 GPRESSURE: 6418000 -91.5499 101.781 135.711 46.5117 74.4487 -169.45 54.0433 -199.648 -248.183 PRESSAVG: 6418000 -11.4606 -3.65434 -14.8152 -3.65436 8.34306 6.6156 -14.8152 6.61559 -2.52949 GPRESSAVG: 6418000 -11.2221 -3.50581 -14.4629 -3.9879 8.4293 7.05113 -14.8299 6.37391 -2.88568 TIMING: 6418000 CPU: 16793.6, 0.00256195/step Wall: 16793.6, 0.00256195/step, 2.54914 hours remaining, 208.894531 MB of memory in use. ENERGY: 6418000 611.1709 1822.9299 1733.0670 103.7650 -212193.4967 18128.3415 0.0000 0.0000 34465.5271 -155328.6953 298.9029 -189794.2223 -155232.5361 298.9870 -122.4181 -88.4281 562583.0345 -1.8823 -1.8928 PRESSURE: 6419000 -121.304 -78.1739 53.8256 -78.1725 -137.44 93.3936 53.8247 93.3932 -148.84 GPRESSURE: 6419000 -123.849 -46.143 15.3921 -100.798 -97.098 69.3996 41.1421 172.267 -109.67 PRESSAVG: 6419000 26.851 1.83219 15.0119 1.83221 2.86926 3.99889 15.0119 3.99888 -22.4304 GPRESSAVG: 6419000 26.5612 1.88479 14.5977 1.75944 2.84416 3.79665 15.328 3.93401 -22.0397 TIMING: 6419000 CPU: 16796.2, 0.00257514/step Wall: 16796.2, 0.00257514/step, 2.56155 hours remaining, 208.894531 MB of memory in use. ENERGY: 6419000 612.1637 1781.5846 1733.8030 111.7960 -212271.5562 18124.7787 0.0000 0.0000 34476.0462 -155431.3839 298.9942 -189907.4301 -155333.9146 298.9651 -135.8612 -110.2057 560041.6526 2.4299 2.4552 PRESSURE: 6420000 -101.866 -9.14898 13.1226 -9.14828 31.5401 154.711 13.1215 154.714 -40.0735 GPRESSURE: 6420000 -48.5469 25.9189 -37.9989 -8.26782 48.2468 54.8155 85.4759 218.125 -2.20402 PRESSAVG: 6420000 -33.0624 -10.5119 13.5772 -10.5119 14.032 -1.02104 13.5772 -1.02105 15.2489 GPRESSAVG: 6420000 -32.4923 -10.5881 13.7973 -10.0935 13.8319 -1.42654 13.5143 -0.485268 15.316 TIMING: 6420000 CPU: 16798.8, 0.00256302/step Wall: 16798.8, 0.00256302/step, 2.54878 hours remaining, 208.894531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6420000 593.9006 1789.4910 1708.6366 93.9993 -212186.5544 18255.0257 0.0000 0.0000 34704.2594 -155041.2418 300.9733 -189745.5011 -154945.8452 299.6147 -36.7999 -0.8347 562232.7997 -1.2605 -1.1148 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6420000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6420000 WRITING COORDINATES TO RESTART FILE AT STEP 6420000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6420000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 16803.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 16803.9 LDB: =============== DONE WITH MIGRATION ================ 16803.9 LDB: ============= START OF LOAD BALANCING ============== 16804.1 LDB: Largest compute 5829 load 0.019866 is 16.6% of average load 0.119651 LDB: Average compute 0.001349 is 1.1% of average load 0.119651 LDB: TIME 16804.1 LOAD: AVG 0.119651 MAX 0.161893 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.484 MB LDB: TIME 16804.1 LOAD: AVG 0.119651 MAX 0.161893 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.555 MB LDB: TIME 16804.1 LOAD: AVG 0.119651 MAX 0.161893 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.555 MB LDB: ============== END OF LOAD BALANCING =============== 16804.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16804.1 PRESSURE: 6421000 12.2534 34.3756 -64.0096 34.3762 -46.0031 58.5481 -64.0094 58.5491 -184.373 GPRESSURE: 6421000 17.7138 13.928 -77.4576 95.6174 -25.8865 74.5422 -73.0184 24.7807 -127.493 PRESSAVG: 6421000 36.0424 -14.5459 20.8108 -14.5459 -49.9475 -7.10918 20.8107 -7.10918 14.5382 GPRESSAVG: 6421000 35.6345 -14.7922 20.9703 -14.6134 -49.715 -7.11245 20.5656 -7.68038 14.4226 TIMING: 6421000 CPU: 16802.5, 0.00378399/step Wall: 16802.5, 0.00378399/step, 3.76192 hours remaining, 208.589844 MB of memory in use. ENERGY: 6421000 630.4709 1817.3493 1701.3771 97.4589 -211732.7988 17979.8499 0.0000 0.0000 34635.9207 -154870.3721 300.3807 -189506.2928 -154777.7095 300.2340 -72.7076 -45.2218 562532.8040 0.2110 0.1140 PRESSURE: 6422000 52.833 -18.4615 -5.1703 -18.4601 80.6923 -117.59 -5.16976 -117.59 -4.77967 GPRESSURE: 6422000 85.069 6.48862 -18.0482 -9.28262 68.1142 -151.466 122.901 -213.978 68.0282 PRESSAVG: 6422000 38.6948 -5.33497 21.6714 -5.33496 -19.0451 -2.54536 21.6714 -2.54532 -8.06462 GPRESSAVG: 6422000 38.7705 -5.36999 21.8519 -5.20946 -19.0436 -2.28723 22.073 -2.3689 -8.03733 TIMING: 6422000 CPU: 16805.1, 0.00257326/step Wall: 16805.1, 0.00257326/step, 2.55754 hours remaining, 208.660156 MB of memory in use. ENERGY: 6422000 609.0042 1754.2543 1709.5742 107.7340 -212169.9825 18291.6493 0.0000 0.0000 34708.7605 -154989.0060 301.0124 -189697.7665 -154890.8437 300.4121 42.9152 73.7372 563248.8029 3.8617 3.8965 PRESSURE: 6423000 89.4708 45.4497 48.6396 45.4489 235.504 111.223 48.6379 111.223 30.1657 GPRESSURE: 6423000 132.386 79.1196 76.7198 -19.6501 224.511 114.751 26.8254 63.0612 89.5311 PRESSAVG: 6423000 -8.54985 -25.0769 22.2217 -25.0769 -1.52819 14.38 22.2216 14.38 18.808 GPRESSAVG: 6423000 -8.61549 -24.4579 22.0472 -25.6883 -1.77425 14.1236 22.0978 13.7605 19.006 TIMING: 6423000 CPU: 16807.7, 0.00256237/step Wall: 16807.7, 0.00256237/step, 2.546 hours remaining, 208.804688 MB of memory in use. ENERGY: 6423000 601.5671 1785.1453 1714.8312 98.2169 -212543.0106 18556.6612 0.0000 0.0000 34391.5417 -155395.0472 298.2613 -189786.5889 -155305.7357 299.9560 118.3803 148.8092 561418.3428 2.9100 2.8721 PRESSURE: 6424000 -32.3405 174.604 104.353 174.605 58.0185 -58.4201 104.352 -58.4217 105.52 GPRESSURE: 6424000 -28.6736 88.3641 127.081 273.98 139.305 -91.934 67.1761 -111.504 130.812 PRESSAVG: 6424000 16.2585 17.8746 17.9942 17.8745 10.863 -6.2196 17.9942 -6.21954 -32.8444 GPRESSAVG: 6424000 16.5614 17.3625 17.5856 18.8462 11.0376 -6.01167 17.8672 -5.84698 -33.1893 TIMING: 6424000 CPU: 16810.2, 0.00256517/step Wall: 16810.2, 0.00256517/step, 2.54807 hours remaining, 208.804688 MB of memory in use. ENERGY: 6424000 633.4949 1772.6368 1714.5532 89.3123 -212769.9831 18363.2830 0.0000 0.0000 34808.1731 -155388.5298 301.8745 -190196.7029 -155294.8507 299.2172 43.7326 80.4812 560832.3032 -1.9076 -1.8634 LDB: ============= START OF LOAD BALANCING ============== 16814.2 LDB: ============== END OF LOAD BALANCING =============== 16814.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16814.2 LDB: ============= START OF LOAD BALANCING ============== 16814.4 LDB: Largest compute 5829 load 0.020410 is 17.1% of average load 0.119627 LDB: Average compute 0.001342 is 1.1% of average load 0.119627 LDB: TIME 16814.4 LOAD: AVG 0.119627 MAX 0.16145 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.258 MB LDB: TIME 16814.4 LOAD: AVG 0.119627 MAX 0.16145 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.258 MB LDB: TIME 16814.4 LOAD: AVG 0.119627 MAX 0.16145 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.258 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16814.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16814.4 PRESSURE: 6425000 59.0205 -215.704 -80.9641 -215.704 181.915 -56.4085 -80.9642 -56.4102 49.2681 GPRESSURE: 6425000 85.3923 -210.522 -44.9509 -140.006 215.929 -102.597 -136.434 -58.495 67.7645 PRESSAVG: 6425000 -11.4701 4.67589 -39.6887 4.67587 22.7443 26.2345 -39.6888 26.2345 17.1779 GPRESSAVG: 6425000 -11.3315 5.1175 -39.5101 4.09315 22.6359 26.1706 -39.8089 25.9708 17.0299 TIMING: 6425000 CPU: 16812.8, 0.00257108/step Wall: 16812.8, 0.00257108/step, 2.55322 hours remaining, 209.011719 MB of memory in use. ENERGY: 6425000 570.8893 1747.7621 1720.0030 104.5393 -212536.0269 18300.2703 0.0000 0.0000 34528.4171 -155564.1459 299.4483 -190092.5630 -155468.6538 299.0633 96.7346 123.0288 558812.3493 9.4840 9.4448 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6425000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6425000 WRITING COORDINATES TO RESTART FILE AT STEP 6425000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6425000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6426000 -6.55885 -25.2867 53.8007 -25.2868 -168.948 -85.2977 53.8004 -85.2972 156.784 GPRESSURE: 6426000 63.194 -13.2479 -28.6232 -2.22802 -151.409 -70.8056 65.4263 -36.7391 168.369 PRESSAVG: 6426000 -35.7523 -8.76566 -14.7846 -8.76566 12.9014 -5.42406 -14.7846 -5.42406 37.0298 GPRESSAVG: 6426000 -35.9079 -8.9576 -14.6761 -8.52207 12.8575 -5.41488 -14.8693 -5.41961 37.1125 TIMING: 6426000 CPU: 16815.4, 0.00257734/step Wall: 16815.4, 0.00257734/step, 2.55873 hours remaining, 209.281250 MB of memory in use. ENERGY: 6426000 611.7927 1718.0586 1710.7397 99.9607 -212196.9918 18203.8060 0.0000 0.0000 34808.0351 -155044.5990 301.8733 -189852.6341 -154951.2599 299.6258 -6.2409 26.7181 561785.4352 4.7263 4.6874 PRESSURE: 6427000 -128.191 -7.36456 124.411 -7.36417 136.094 80.0489 124.411 80.0485 86.597 GPRESSURE: 6427000 -46.4314 -23.9614 53.7627 16.5216 129.649 65.047 83.9194 41.607 117.71 PRESSAVG: 6427000 -17.2488 11.4286 -16.0518 11.4287 8.54197 -11.0055 -16.0519 -11.0055 33.2342 GPRESSAVG: 6427000 -17.198 11.2055 -16.0124 11.6154 8.74001 -10.8956 -16.3751 -10.7875 33.0666 TIMING: 6427000 CPU: 16817.9, 0.00255999/step Wall: 16817.9, 0.00255999/step, 2.54079 hours remaining, 209.281250 MB of memory in use. ENERGY: 6427000 590.8042 1774.9949 1730.2555 103.5787 -212081.1655 18221.9334 0.0000 0.0000 34631.6281 -155027.9707 300.3434 -189659.5987 -154933.5705 299.8049 31.5000 66.9760 561786.4049 8.1758 8.2029 PRESSURE: 6428000 52.5771 -61.2979 11.0848 -61.2984 102.696 28.4879 11.0856 28.4867 -127.727 GPRESSURE: 6428000 122.793 -89.8802 -42.1959 -57.8241 79.9427 47.4841 -35.3655 5.64222 -82.8058 PRESSAVG: 6428000 -14.0029 -4.25133 -28.2965 -4.25134 2.56243 1.75981 -28.2965 1.75976 13.4978 GPRESSAVG: 6428000 -14.1243 -3.82238 -28.5828 -4.01529 2.40392 1.77297 -27.775 1.72124 13.7354 TIMING: 6428000 CPU: 16820.5, 0.00256099/step Wall: 16820.5, 0.00256099/step, 2.54107 hours remaining, 209.281250 MB of memory in use. ENERGY: 6428000 592.1112 1786.4351 1720.8405 108.9518 -212645.3229 18445.2534 0.0000 0.0000 34621.0699 -155370.6611 300.2519 -189991.7310 -155281.4700 299.7989 9.1820 39.9768 561595.7244 0.6858 0.6717 LDB: ============= START OF LOAD BALANCING ============== 16824.4 LDB: ============== END OF LOAD BALANCING =============== 16824.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16824.4 LDB: ============= START OF LOAD BALANCING ============== 16824.7 LDB: Largest compute 5829 load 0.019127 is 16.0% of average load 0.119577 LDB: Average compute 0.001346 is 1.1% of average load 0.119577 LDB: TIME 16824.7 LOAD: AVG 0.119577 MAX 0.161068 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.559 MB LDB: TIME 16824.7 LOAD: AVG 0.119577 MAX 0.161068 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.578 MB LDB: TIME 16824.7 LOAD: AVG 0.119577 MAX 0.161068 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.578 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16824.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16824.7 PRESSURE: 6429000 -165.936 202.453 43.9381 202.455 10.5898 16.6553 43.9381 16.656 -24.482 GPRESSURE: 6429000 -101.747 192.09 17.2191 205.32 8.91172 17.9478 37.979 118.588 14.6575 PRESSAVG: 6429000 -1.37718 8.96539 8.68421 8.96538 7.85086 11.836 8.68419 11.8361 8.73163 GPRESSAVG: 6429000 -1.39624 9.05165 8.74494 8.38186 8.07883 11.4373 8.60759 12.2631 8.70702 TIMING: 6429000 CPU: 16823.1, 0.00258679/step Wall: 16823.1, 0.00258679/step, 2.56596 hours remaining, 207.589844 MB of memory in use. ENERGY: 6429000 624.8047 1829.6165 1733.3139 106.9227 -211687.0928 18019.0257 0.0000 0.0000 34476.5121 -154896.8973 298.9982 -189373.4094 -154812.0850 300.2084 -59.9429 -26.0591 561990.8960 5.0684 5.1299 PRESSURE: 6430000 -200.754 -66.3856 -17.1511 -66.3867 -109.865 -117.058 -17.1505 -117.056 -229.074 GPRESSURE: 6430000 -159.727 -19.7439 14.4973 -21.4567 -125.432 -140.929 -17.1663 -116.762 -151.639 PRESSAVG: 6430000 -29.6293 23.8197 -22.147 23.8196 8.21154 -20.0077 -22.147 -20.0077 42.6486 GPRESSAVG: 6430000 -29.69 24.4783 -22.1587 23.44 7.83666 -19.8728 -22.063 -20.8126 42.4856 TIMING: 6430000 CPU: 16825.7, 0.00256092/step Wall: 16825.7, 0.00256092/step, 2.53958 hours remaining, 207.589844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6430000 591.2532 1807.1820 1721.1576 98.8158 -212118.0978 18028.2784 0.0000 0.0000 34539.7631 -155331.6477 299.5467 -189871.4107 -155234.4221 299.9673 -179.8980 -145.5993 563678.0582 7.0770 6.8774 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6430000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6430000 WRITING COORDINATES TO RESTART FILE AT STEP 6430000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6430000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6431000 -323.483 112.722 -161.785 112.722 13.0115 -37.9369 -161.784 -37.9365 92.9002 GPRESSURE: 6431000 -262.112 116.725 -197.505 189.12 15.0748 -61.8477 -123.14 9.82708 128.719 PRESSAVG: 6431000 -16.1087 12.1162 -0.145327 12.1162 26.0175 -13.0326 -0.145325 -13.0326 -10.3139 GPRESSAVG: 6431000 -16.2021 11.6417 -0.178884 12.5539 25.7216 -12.341 -0.322647 -13.0779 -10.2597 TIMING: 6431000 CPU: 16828.3, 0.00264657/step Wall: 16828.3, 0.00264657/step, 2.62378 hours remaining, 207.812500 MB of memory in use. ENERGY: 6431000 598.0578 1760.6153 1718.8262 111.8239 -212178.1341 18127.2549 0.0000 0.0000 34531.5302 -155330.0259 299.4753 -189861.5561 -155240.5986 299.5300 -72.5237 -39.4395 562801.4842 -0.1350 -0.2468 PRESSURE: 6432000 -3.85009 -46.1423 -45.0841 -46.1434 4.74782 35.1215 -45.0841 35.1197 61.735 GPRESSURE: 6432000 -17.9746 47.2909 29.3827 -104.939 81.7408 -13.1578 -91.4222 -41.3454 110.924 PRESSAVG: 6432000 -12.4316 4.72993 -26.3331 4.72989 -2.01859 -22.1147 -26.3331 -22.1147 14.5884 GPRESSAVG: 6432000 -12.3751 4.80328 -26.4269 4.49402 -2.09926 -22.8352 -26.4059 -21.8706 14.5807 TIMING: 6432000 CPU: 16830.9, 0.00255925/step Wall: 16830.9, 0.00255925/step, 2.5365 hours remaining, 207.812500 MB of memory in use. ENERGY: 6432000 590.6447 1861.1794 1686.4806 95.0659 -212014.4421 18175.0943 0.0000 0.0000 34242.8453 -155363.1319 296.9717 -189605.9772 -155274.3370 299.0976 20.8776 58.2299 560516.7124 0.0461 0.0354 LDB: ============= START OF LOAD BALANCING ============== 16834.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 16834.8 LDB: =============== DONE WITH MIGRATION ================ 16834.8 LDB: ============= START OF LOAD BALANCING ============== 16835 LDB: Largest compute 5830 load 0.019158 is 16.0% of average load 0.119544 LDB: Average compute 0.001345 is 1.1% of average load 0.119544 LDB: TIME 16835 LOAD: AVG 0.119544 MAX 0.160779 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.656 MB LDB: TIME 16835 LOAD: AVG 0.119544 MAX 0.160779 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.727 MB LDB: TIME 16835 LOAD: AVG 0.119544 MAX 0.160779 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.727 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16835 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16835.1 PRESSURE: 6433000 -481.878 160.5 -43.5421 160.5 -151.026 -142.608 -43.5407 -142.607 -64.8779 GPRESSURE: 6433000 -398.064 295.683 -78.462 196.386 -114.348 -108.169 -12.7103 -124.456 -74.0654 PRESSAVG: 6433000 -4.16484 15.74 -3.5621 15.74 1.88441 -15.7128 -3.56212 -15.7128 20.4466 GPRESSAVG: 6433000 -4.13035 15.586 -3.60857 15.8595 2.15453 -14.8067 -3.26708 -15.8775 20.1004 TIMING: 6433000 CPU: 16833.4, 0.0025723/step Wall: 16833.4, 0.0025723/step, 2.54872 hours remaining, 209.273438 MB of memory in use. ENERGY: 6433000 626.4373 1794.8501 1708.9456 111.6947 -211676.3940 17726.1174 0.0000 0.0000 34663.3451 -155045.0038 300.6185 -189708.3489 -154950.4261 299.7107 -232.5937 -195.4924 561585.9544 6.0554 6.0415 PRESSURE: 6434000 -212.424 -45.899 -109.915 -45.8985 35.847 -13.8429 -109.916 -13.8423 200.092 GPRESSURE: 6434000 -202.377 -47.8317 -43.3132 -60.5128 53.2741 -97.167 -116.204 57.4367 271.881 PRESSAVG: 6434000 -5.93186 30.122 -24.3615 30.122 -6.85564 -30.0305 -24.3615 -30.0304 20.0932 GPRESSAVG: 6434000 -6.40581 29.7528 -23.9136 30.0639 -6.80507 -30.3291 -24.6586 -30.0583 20.4461 TIMING: 6434000 CPU: 16836, 0.00256787/step Wall: 16836, 0.00256787/step, 2.54361 hours remaining, 209.343750 MB of memory in use. ENERGY: 6434000 601.2700 1821.6439 1696.4205 89.7550 -212324.9240 18432.4764 0.0000 0.0000 34265.1458 -155418.2124 297.1651 -189683.3582 -155326.2888 299.9447 7.8386 40.9262 561230.3409 2.4352 2.4117 PRESSURE: 6435000 76.3631 -36.2565 68.3296 -36.256 100.432 87.5204 68.3297 87.52 -51.7172 GPRESSURE: 6435000 105.571 6.90286 116.481 -21.6367 168.253 94.1679 -40.6769 78.544 -53.8359 PRESSAVG: 6435000 5.18664 -13.0877 17.4149 -13.0877 -5.82378 0.129256 17.4149 0.129282 -1.63606 GPRESSAVG: 6435000 5.44123 -12.6536 17.1648 -13.4048 -5.86951 0.544724 17.5667 0.16343 -1.97999 TIMING: 6435000 CPU: 16838.6, 0.0025628/step Wall: 16838.6, 0.0025628/step, 2.53788 hours remaining, 209.343750 MB of memory in use. ENERGY: 6435000 598.6249 1823.0055 1748.2429 112.0183 -212318.8077 18271.6545 0.0000 0.0000 34490.3919 -155274.8697 299.1186 -189765.2616 -155188.4350 298.8328 41.6927 73.3295 561915.3550 -0.7577 -0.8028 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6435000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6435000 WRITING COORDINATES TO RESTART FILE AT STEP 6435000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6435000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6436000 -1.79205 38.3144 -35.1881 38.3138 249.336 71.9331 -35.1884 71.9337 -50.676 GPRESSURE: 6436000 16.7018 97.7856 13.5263 -46.2967 312.082 88.6107 -65.5649 72.5214 -28.7774 PRESSAVG: 6436000 -10.6791 -2.68313 -1.638 -2.68313 26.9248 -27.7431 -1.63801 -27.7432 -17.833 GPRESSAVG: 6436000 -10.333 -2.89517 -1.36259 -2.50875 26.8218 -27.5841 -1.83954 -28.0392 -17.9564 TIMING: 6436000 CPU: 16841.1, 0.00258238/step Wall: 16841.1, 0.00258238/step, 2.55655 hours remaining, 209.468750 MB of memory in use. ENERGY: 6436000 576.9007 1790.8241 1697.6351 96.9792 -212717.9236 18469.2595 0.0000 0.0000 34656.1201 -155430.2050 300.5558 -190086.3251 -155334.8548 299.2525 65.6225 100.0021 562390.9823 -0.5291 -0.4892 LDB: ============= START OF LOAD BALANCING ============== 16845.1 LDB: ============== END OF LOAD BALANCING =============== 16845.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16845.1 LDB: ============= START OF LOAD BALANCING ============== 16845.3 LDB: Largest compute 5838 load 0.020253 is 16.9% of average load 0.119532 LDB: Average compute 0.001343 is 1.1% of average load 0.119532 LDB: TIME 16845.3 LOAD: AVG 0.119532 MAX 0.162042 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.684 MB LDB: TIME 16845.3 LOAD: AVG 0.119532 MAX 0.162042 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.887 MB LDB: TIME 16845.3 LOAD: AVG 0.119532 MAX 0.162042 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.887 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16845.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16845.3 PRESSURE: 6437000 -114.33 -108.445 42.1483 -108.445 144.339 -152.333 42.1478 -152.333 203.006 GPRESSURE: 6437000 -64.0653 -217.48 -72.0592 -55.5726 159.564 -130.666 22.4312 -222.886 221.365 PRESSAVG: 6437000 -12.6751 4.46523 -19.7935 4.4652 11.0256 -19.1638 -19.7935 -19.1637 -7.40189 GPRESSAVG: 6437000 -13.2351 4.72804 -19.789 4.247 11.0658 -19.6376 -19.8339 -19.0965 -7.24457 TIMING: 6437000 CPU: 16843.7, 0.00258624/step Wall: 16843.7, 0.00258624/step, 2.55966 hours remaining, 207.558594 MB of memory in use. ENERGY: 6437000 565.4084 1791.4835 1720.4389 109.4067 -212024.9125 18216.1170 0.0000 0.0000 34370.7780 -155251.2799 298.0812 -189622.0579 -155155.2975 299.5801 77.6716 105.6215 561617.3437 -3.0171 -3.1380 PRESSURE: 6438000 -171.344 -108.907 23.152 -108.907 -322.513 -80.3611 23.1519 -80.3607 -210.107 GPRESSURE: 6438000 -101.071 -124.978 26.5069 -40.0752 -332.912 -87.882 75.8655 -100.429 -175.364 PRESSAVG: 6438000 -14.8358 9.60314 -1.07319 9.60312 7.0626 18.2518 -1.07318 18.2519 4.59561 GPRESSAVG: 6438000 -14.6227 9.36439 -0.938681 9.80819 6.71262 18.8115 -1.31009 18.2668 4.68333 TIMING: 6438000 CPU: 16846.3, 0.00256053/step Wall: 16846.3, 0.00256053/step, 2.5335 hours remaining, 207.761719 MB of memory in use. ENERGY: 6438000 630.9178 1761.1885 1716.1949 105.4211 -211848.8976 17875.1129 0.0000 0.0000 34569.6353 -155190.4271 299.8058 -189760.0625 -155098.4626 299.3345 -234.6544 -203.1156 563716.6275 -1.0592 -1.0756 PRESSURE: 6439000 122.232 -84.7567 27.0784 -84.7575 63.4694 -28.9104 27.079 -28.9103 -65.2805 GPRESSURE: 6439000 128.861 -123.221 -23.5936 -60.9817 62.7326 42.4933 -96.1441 -19.1335 23.0909 PRESSAVG: 6439000 -3.412 -0.836685 -1.19351 -0.836731 4.44495 4.4018 -1.1935 4.40184 -1.61321 GPRESSAVG: 6439000 -3.48788 -0.874087 -1.25254 -1.1557 4.67784 4.37836 -0.96452 4.14915 -1.9952 TIMING: 6439000 CPU: 16848.9, 0.00256393/step Wall: 16848.9, 0.00256393/step, 2.53615 hours remaining, 207.761719 MB of memory in use. ENERGY: 6439000 572.7187 1773.2159 1694.1914 92.9394 -212575.6938 18260.5075 0.0000 0.0000 34355.7339 -155826.3870 297.9507 -190182.1209 -155733.7176 299.0498 40.1402 71.5614 561043.8943 -0.1934 -0.2684 PRESSURE: 6440000 -298.91 48.804 -122.055 48.8034 53.6746 -1.59884 -122.055 -1.59888 -144.306 GPRESSURE: 6440000 -233.933 36.2847 -196.717 -27.8855 48.3136 14.4952 -106.41 44.8487 -104.723 PRESSAVG: 6440000 27.6538 9.45852 -34.2836 9.45853 33.667 18.6042 -34.2836 18.6041 -61.7085 GPRESSAVG: 6440000 27.6307 9.69212 -34.4069 9.86189 33.2814 18.6049 -34.3 18.3596 -61.3486 TIMING: 6440000 CPU: 16851.4, 0.00256752/step Wall: 16851.4, 0.00256752/step, 2.53899 hours remaining, 207.761719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6440000 593.6806 1808.6240 1723.1028 91.3216 -212408.9668 18222.0905 0.0000 0.0000 34295.4874 -155674.6598 297.4283 -189970.1473 -155581.9406 298.8483 -129.8472 -96.7811 563417.8809 -0.1292 -0.1455 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6440000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6440000 WRITING COORDINATES TO RESTART FILE AT STEP 6440000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6440000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 16855.4 LDB: ============== END OF LOAD BALANCING =============== 16855.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16855.4 LDB: ============= START OF LOAD BALANCING ============== 16855.6 LDB: Largest compute 5838 load 0.020589 is 17.2% of average load 0.119594 LDB: Average compute 0.001344 is 1.1% of average load 0.119594 LDB: TIME 16855.6 LOAD: AVG 0.119594 MAX 0.1615 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.328 MB LDB: TIME 16855.6 LOAD: AVG 0.119594 MAX 0.1615 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.402 MB LDB: TIME 16855.6 LOAD: AVG 0.119594 MAX 0.1615 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.402 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16855.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16855.6 PRESSURE: 6441000 -205.815 -2.12581 -129.464 -2.12445 127.305 102.701 -129.464 102.701 -190.88 GPRESSURE: 6441000 -188.738 -2.33567 -82.3572 -31.5063 142.063 162.428 -126.468 101.256 -127.572 PRESSAVG: 6441000 -30.5358 -4.84874 -8.7015 -4.84875 26.9578 -7.73315 -8.70147 -7.73314 7.15727 GPRESSAVG: 6441000 -30.8131 -4.91735 -8.42237 -4.52408 27.5959 -8.1822 -8.90685 -7.19886 6.9321 TIMING: 6441000 CPU: 16854, 0.00259991/step Wall: 16854, 0.00259991/step, 2.5703 hours remaining, 206.843750 MB of memory in use. ENERGY: 6441000 624.8820 1795.3970 1721.7933 107.7921 -212365.7940 18110.4930 0.0000 0.0000 34538.3482 -155467.0883 299.5345 -190005.4365 -155366.2711 298.7762 -89.7966 -58.0823 561682.6470 1.1931 1.2383 PRESSURE: 6442000 -336.565 -16.2049 -4.4739 -16.2043 -213.419 74.3879 -4.47375 74.3874 -240.011 GPRESSURE: 6442000 -323.082 -25.198 -14.3127 -17.9522 -135.313 25.5801 34.6792 34.4951 -227.135 PRESSAVG: 6442000 -24.2802 -4.34107 7.17408 -4.34108 16.0939 -19.0892 7.17406 -19.0891 5.79497 GPRESSAVG: 6442000 -24.2403 -4.41233 7.31398 -4.55153 15.8121 -18.8981 7.30787 -19.2716 5.92187 TIMING: 6442000 CPU: 16856.6, 0.00256431/step Wall: 16856.6, 0.00256431/step, 2.5344 hours remaining, 207.046875 MB of memory in use. ENERGY: 6442000 620.4971 1779.1479 1711.3178 97.4907 -212642.9579 18015.7459 0.0000 0.0000 34473.7788 -155944.9796 298.9745 -190418.7585 -155850.7323 298.6465 -263.3319 -228.5100 561108.9979 -0.7971 -0.8355 PRESSURE: 6443000 -24.125 -12.1468 -21.3264 -12.1479 -152.808 -62.8389 -21.327 -62.839 -371.473 GPRESSURE: 6443000 -34.0398 -119.226 -34.6237 25.7913 -108.927 -42.9783 -4.23334 -78.4803 -315.248 PRESSAVG: 6443000 11.2916 8.72396 18.7998 8.72394 33.7375 -13.1834 18.7998 -13.1834 -23.7493 GPRESSAVG: 6443000 11.4856 8.68178 18.7595 8.48188 33.7158 -12.959 18.5901 -13.31 -23.6685 TIMING: 6443000 CPU: 16859.2, 0.00256439/step Wall: 16859.2, 0.00256439/step, 2.53376 hours remaining, 207.046875 MB of memory in use. ENERGY: 6443000 630.7010 1764.4066 1695.0405 101.4017 -212674.2509 18277.9745 0.0000 0.0000 34337.1206 -155867.6061 297.7893 -190204.7267 -155768.1669 298.1680 -182.8020 -152.7384 561739.3504 7.0933 7.1776 PRESSURE: 6444000 -48.1258 -68.5035 142.384 -68.5027 66.2105 185.325 142.384 185.325 -65.627 GPRESSURE: 6444000 -61.8852 -39.4409 68.3509 -82.9969 56.3916 216.141 198.48 154.223 55.634 PRESSAVG: 6444000 -13.0201 19.8621 17.7616 19.8621 8.76705 7.13394 17.7616 7.13394 -8.28652 GPRESSAVG: 6444000 -12.9691 19.7943 17.4995 20.3042 8.90184 6.85565 17.9588 7.79268 -8.25201 TIMING: 6444000 CPU: 16861.7, 0.0025585/step Wall: 16861.7, 0.0025585/step, 2.52723 hours remaining, 207.046875 MB of memory in use. ENERGY: 6444000 564.3255 1768.7058 1721.9584 112.0500 -212649.4681 18459.2970 0.0000 0.0000 34336.6480 -155686.4834 297.7852 -190023.1314 -155594.9260 298.0047 -15.8474 16.7134 562822.6444 -4.1799 -4.1064 LDB: ============= START OF LOAD BALANCING ============== 16865.6 LDB: ============== END OF LOAD BALANCING =============== 16865.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16865.6 LDB: ============= START OF LOAD BALANCING ============== 16865.9 LDB: Largest compute 5829 load 0.019370 is 16.2% of average load 0.119480 LDB: Average compute 0.001338 is 1.1% of average load 0.119480 LDB: TIME 16865.9 LOAD: AVG 0.11948 MAX 0.160146 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.613 MB LDB: TIME 16865.9 LOAD: AVG 0.11948 MAX 0.160146 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.688 MB LDB: TIME 16865.9 LOAD: AVG 0.11948 MAX 0.160146 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.688 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16865.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16865.9 PRESSURE: 6445000 -65.3664 -18.5763 -10.4531 -18.5764 -147.386 14.4896 -10.453 14.4889 -281.094 GPRESSURE: 6445000 -99.77 -15.6069 148.311 -102.319 -44.2241 -96.2143 15.1439 38.9878 -255.715 PRESSAVG: 6445000 -5.10113 19.0994 -18.6799 19.0994 10.3132 -8.91459 -18.68 -8.91457 -18.0856 GPRESSAVG: 6445000 -5.11186 19.0861 -18.3291 19.2962 10.3711 -8.79883 -18.7929 -9.04995 -18.1043 TIMING: 6445000 CPU: 16864.3, 0.00257785/step Wall: 16864.3, 0.00257785/step, 2.54563 hours remaining, 207.542969 MB of memory in use. ENERGY: 6445000 630.1062 1733.0031 1689.7679 100.0427 -212389.1005 18136.6984 0.0000 0.0000 34175.0099 -155924.4724 296.3834 -190099.4823 -155827.6187 297.9817 -164.6153 -133.2363 563799.0064 -4.2912 -4.2817 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6445000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6445000 WRITING COORDINATES TO RESTART FILE AT STEP 6445000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6445000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6446000 -191.004 73.3981 46.3771 73.3999 -226.409 72.2442 46.3766 72.2444 -56.731 GPRESSURE: 6446000 -180.636 87.8046 130.203 33.7178 -186.488 60.9022 -44.029 94.9822 -14.4168 PRESSAVG: 6446000 -37.2099 7.21474 -12.9277 7.21472 26.1315 -7.0502 -12.9277 -7.05017 4.3411 GPRESSAVG: 6446000 -36.8849 7.33832 -13.1963 7.08292 26.0367 -6.92372 -13.204 -7.04016 4.2321 TIMING: 6446000 CPU: 16866.9, 0.00262243/step Wall: 16866.9, 0.00262243/step, 2.58892 hours remaining, 208.093750 MB of memory in use. ENERGY: 6446000 631.2269 1787.5653 1687.5604 101.0439 -212349.1489 17999.2921 0.0000 0.0000 34191.7863 -155950.6741 296.5289 -190142.4604 -155862.6091 297.5413 -158.0480 -127.1800 560031.1031 -2.2458 -2.2054 PRESSURE: 6447000 -228.249 111.511 124.512 111.511 261.783 -126.605 124.512 -126.604 43.1689 GPRESSURE: 6447000 -204.135 50.3431 63.0139 161.901 320.762 -133.613 73.4145 -182.145 56.5201 PRESSAVG: 6447000 3.7457 10.0427 -5.32325 10.0426 0.894622 -0.37791 -5.32328 -0.37787 2.28535 GPRESSAVG: 6447000 3.69242 10.3406 -5.32744 9.93487 0.5081 -0.355683 -5.23638 -0.477001 2.66979 TIMING: 6447000 CPU: 16869.5, 0.00256037/step Wall: 16869.5, 0.00256037/step, 2.52695 hours remaining, 208.093750 MB of memory in use. ENERGY: 6447000 601.5218 1835.8616 1714.8164 95.5464 -212866.2624 18498.5747 0.0000 0.0000 34438.5638 -155681.3778 298.6691 -190119.9416 -155580.0178 298.1460 25.5677 57.7157 561184.9502 2.3086 2.2901 PRESSURE: 6448000 -171.971 -66.5873 -1.02422 -66.5872 11.2447 -57.8901 -1.02424 -57.8899 24.6507 GPRESSURE: 6448000 -150.994 -27.7278 -58.023 -203.664 64.0023 -57.9959 47.3959 3.3807 45.9035 PRESSAVG: 6448000 -38.6352 11.884 3.38395 11.8839 35.4847 -13.2858 3.38396 -13.2858 -0.970317 GPRESSAVG: 6448000 -38.6744 12.1414 3.22613 11.9993 35.795 -13.1377 3.36467 -12.928 -1.32827 TIMING: 6448000 CPU: 16872, 0.00256492/step Wall: 16872, 0.00256492/step, 2.53072 hours remaining, 208.093750 MB of memory in use. ENERGY: 6448000 597.1107 1785.2110 1714.1484 104.6044 -212732.4378 18538.5700 0.0000 0.0000 34775.3928 -155217.4005 301.5902 -189992.7932 -155115.9518 298.3144 -45.3585 -13.6961 563493.5391 -1.3736 -1.4026 LDB: ============= START OF LOAD BALANCING ============== 16876 LDB: ============== END OF LOAD BALANCING =============== 16876 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16876 LDB: ============= START OF LOAD BALANCING ============== 16876.2 LDB: Largest compute 5838 load 0.019006 is 15.9% of average load 0.119567 LDB: Average compute 0.001337 is 1.1% of average load 0.119567 LDB: TIME 16876.2 LOAD: AVG 0.119567 MAX 0.160679 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.039 MB LDB: TIME 16876.2 LOAD: AVG 0.119567 MAX 0.160679 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.117 MB LDB: TIME 16876.2 LOAD: AVG 0.119567 MAX 0.160679 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.117 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16876.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16876.2 PRESSURE: 6449000 -26.4445 29.1627 93.2962 29.1629 -249.783 -138.803 93.2962 -138.803 -201.466 GPRESSURE: 6449000 -73.9194 104.981 114.012 89.1477 -198.013 -164.054 105.556 -130.144 -107.976 PRESSAVG: 6449000 -0.86184 24.1055 14.5664 24.1055 6.32497 -16.8422 14.5664 -16.8422 10.5959 GPRESSAVG: 6449000 -1.10644 24.0842 14.4156 24.1704 6.1717 -16.4828 15.1376 -16.6633 11.1487 TIMING: 6449000 CPU: 16874.6, 0.00256535/step Wall: 16874.6, 0.00256535/step, 2.53044 hours remaining, 207.031250 MB of memory in use. ENERGY: 6449000 619.4512 1849.4341 1677.5240 123.7250 -212277.2944 18066.0915 0.0000 0.0000 34661.3364 -155279.7323 300.6011 -189941.0687 -155183.7740 299.6678 -159.2312 -126.6361 563049.7257 5.3530 5.4047 PRESSURE: 6450000 -44.7695 -5.49151 97.0872 -5.49278 -51.5849 -104.06 97.0887 -104.06 -27.4113 GPRESSURE: 6450000 17.7331 90.7017 101.551 -2.69405 -59.102 -47.2238 83.6748 -140.002 -2.27315 PRESSAVG: 6450000 12.6268 -6.40883 -6.95222 -6.40888 5.60019 9.65891 -6.95226 9.6589 -0.751515 GPRESSAVG: 6450000 12.9691 -6.66659 -6.86132 -6.27055 5.59046 8.81581 -7.18507 9.86628 -1.00318 TIMING: 6450000 CPU: 16877.2, 0.00256291/step Wall: 16877.2, 0.00256291/step, 2.52732 hours remaining, 207.031250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6450000 604.8889 1803.4803 1723.6773 96.1645 -212078.0404 18082.2530 0.0000 0.0000 34622.6298 -155144.9466 300.2654 -189767.5764 -155043.7803 299.4680 -41.2552 -14.5474 560957.2898 5.8252 5.8521 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6450000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6450000 WRITING COORDINATES TO RESTART FILE AT STEP 6450000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6450000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6451000 -133.901 61.1054 94.5562 61.1049 -396.374 60.5481 94.5563 60.5465 -84.6546 GPRESSURE: 6451000 -106.864 26.9556 170.847 70.8519 -322.021 9.85576 80.8621 69.1149 -87.9331 PRESSAVG: 6451000 -3.97728 11.3989 53.0122 11.3989 5.24257 35.9438 53.0122 35.9437 5.41355 GPRESSAVG: 6451000 -4.35398 11.3444 53.095 11.4674 5.21102 36.4022 53.3739 35.6356 5.72742 TIMING: 6451000 CPU: 16879.8, 0.0026072/step Wall: 16879.8, 0.0026072/step, 2.57026 hours remaining, 207.234375 MB of memory in use. ENERGY: 6451000 633.7344 1760.3227 1721.5680 87.1414 -211877.7089 17929.4248 0.0000 0.0000 34479.4805 -155266.0372 299.0239 -189745.5177 -155173.2356 299.5147 -204.9764 -172.2725 561756.8960 2.2263 2.1948 PRESSURE: 6452000 -38.8692 -42.0071 76.2895 -42.007 -39.6955 170.923 76.29 170.923 54.3608 GPRESSURE: 6452000 3.17498 -111.462 87.4897 -33.7078 -36.2677 137.359 50.2921 213.98 102.799 PRESSAVG: 6452000 1.25154 -16.8176 13.039 -16.8176 16.9966 7.72208 13.0391 7.72209 -6.99461 GPRESSAVG: 6452000 1.63634 -16.811 13.1741 -16.7828 16.8394 7.91863 12.3266 7.82146 -7.11212 TIMING: 6452000 CPU: 16882.3, 0.00256942/step Wall: 16882.3, 0.00256942/step, 2.53231 hours remaining, 207.234375 MB of memory in use. ENERGY: 6452000 619.6017 1778.1989 1722.5781 109.7365 -212442.7988 18315.8284 0.0000 0.0000 34730.9324 -155165.9229 301.2047 -189896.8553 -155072.9782 300.2172 -8.0680 23.2354 562247.3408 3.7512 3.7879 LDB: ============= START OF LOAD BALANCING ============== 16886.3 LDB: ============== END OF LOAD BALANCING =============== 16886.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16886.3 LDB: ============= START OF LOAD BALANCING ============== 16886.5 LDB: Largest compute 5838 load 0.020099 is 16.8% of average load 0.119635 LDB: Average compute 0.001342 is 1.1% of average load 0.119635 LDB: TIME 16886.5 LOAD: AVG 0.119635 MAX 0.162258 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.312 MB LDB: TIME 16886.5 LOAD: AVG 0.119635 MAX 0.162258 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.391 MB LDB: TIME 16886.5 LOAD: AVG 0.119635 MAX 0.162258 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.391 MB LDB: ============== END OF LOAD BALANCING =============== 16886.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16886.5 PRESSURE: 6453000 -179.421 -66.9581 -140.629 -66.9589 -187.529 36.8226 -140.628 36.824 -57.7229 GPRESSURE: 6453000 -113.231 -42.6533 -172.915 -13.2517 -197.784 -37.1649 -150.017 77.5074 -24.2086 PRESSAVG: 6453000 19.8644 21.6714 0.295348 21.6715 0.398102 31.8567 0.29535 31.8567 -26.6678 GPRESSAVG: 6453000 19.7496 21.43 0.452974 21.2634 0.618358 31.518 0.82608 31.7225 -26.5473 TIMING: 6453000 CPU: 16884.9, 0.00258415/step Wall: 16884.9, 0.00258415/step, 2.54611 hours remaining, 208.824219 MB of memory in use. ENERGY: 6453000 615.2069 1841.4743 1723.3707 102.7191 -211819.0394 17967.5277 0.0000 0.0000 34376.1366 -155192.6040 298.1277 -189568.7406 -155094.9455 299.8234 -141.5577 -111.7412 562332.7580 -2.1351 -2.0598 PRESSURE: 6454000 -50.8628 138.244 -0.474504 138.243 -200.006 -71.2875 -0.474275 -71.2855 -321.391 GPRESSURE: 6454000 -52.8754 5.32463 60.1116 278.47 -171.362 -34.4689 -89.3522 -127.141 -251.993 PRESSAVG: 6454000 30.9972 5.27131 -2.46118 5.27134 19.6343 12.5752 -2.46118 12.5752 -25.743 GPRESSAVG: 6454000 30.9451 5.08568 -2.57881 5.27881 19.3947 12.7382 -1.89682 12.8169 -25.6819 TIMING: 6454000 CPU: 16887.5, 0.002562/step Wall: 16887.5, 0.002562/step, 2.52357 hours remaining, 208.843750 MB of memory in use. ENERGY: 6454000 610.9158 1775.6801 1701.6749 94.4689 -212093.5797 17995.9173 0.0000 0.0000 34488.6742 -155426.2486 299.1037 -189914.9228 -155334.2099 299.2529 -190.7532 -158.7435 563112.1268 8.2962 8.2193 PRESSURE: 6455000 92.4087 75.3451 -87.7114 75.3443 -43.2647 -41.9835 -87.7119 -41.9833 251.49 GPRESSURE: 6455000 152.511 13.6826 -83.2596 135.759 -41.369 -31.0003 -32.2064 -60.0339 281.306 PRESSAVG: 6455000 8.14355 18.9315 -11.2009 18.9315 14.7883 -1.06995 -11.201 -1.06998 -37.186 GPRESSAVG: 6455000 8.18523 19.208 -11.3735 18.7068 14.9755 -1.11481 -11.3762 -1.0992 -37.4444 TIMING: 6455000 CPU: 16890, 0.00256136/step Wall: 16890, 0.00256136/step, 2.52222 hours remaining, 208.843750 MB of memory in use. ENERGY: 6455000 606.9128 1779.1513 1722.8481 102.2441 -212054.8912 18253.8598 0.0000 0.0000 34584.8882 -155004.9869 299.9381 -189589.8751 -154913.4615 299.5575 100.2114 130.8157 561255.1615 -4.7514 -4.7612 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6455000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6455000 WRITING COORDINATES TO RESTART FILE AT STEP 6455000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6455000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6456000 155.826 23.9766 -16.6072 23.9767 66.4668 32.1125 -16.6081 32.112 35.4021 GPRESSURE: 6456000 202.487 -36.8753 -51.1542 84.1684 59.4073 99.8182 -24.2899 -38.9875 89.2242 PRESSAVG: 6456000 11.4987 17.8654 3.52742 17.8654 -21.525 -4.38223 3.5274 -4.38219 0.178995 GPRESSAVG: 6456000 11.4925 18.1075 3.73665 17.6832 -21.7011 -4.49888 3.32078 -4.70774 0.275817 TIMING: 6456000 CPU: 16892.6, 0.00258225/step Wall: 16892.6, 0.00258225/step, 2.54208 hours remaining, 208.843750 MB of memory in use. ENERGY: 6456000 608.1175 1811.9432 1724.2595 110.3785 -212022.9827 18368.8350 0.0000 0.0000 34640.5120 -154758.9369 300.4205 -189399.4489 -154664.3783 300.5356 85.8983 117.0394 561722.6038 -3.2824 -3.3109 LDB: ============= START OF LOAD BALANCING ============== 16896.6 LDB: ============== END OF LOAD BALANCING =============== 16896.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16896.6 LDB: ============= START OF LOAD BALANCING ============== 16896.8 LDB: Largest compute 5838 load 0.021070 is 17.6% of average load 0.119577 LDB: Average compute 0.001344 is 1.1% of average load 0.119577 LDB: TIME 16896.8 LOAD: AVG 0.119577 MAX 0.162289 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.496 MB LDB: TIME 16896.8 LOAD: AVG 0.119577 MAX 0.162289 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.496 MB LDB: TIME 16896.8 LOAD: AVG 0.119577 MAX 0.162289 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.496 MB LDB: ============== END OF LOAD BALANCING =============== 16896.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16896.8 PRESSURE: 6457000 -18.526 -74.9118 -10.2192 -74.9116 -128.117 -26.0871 -10.22 -26.0879 -146.424 GPRESSURE: 6457000 -2.84926 -151.697 -35.6543 -4.17677 -134.722 -23.5436 63.293 -75.7185 -57.3944 PRESSAVG: 6457000 7.15267 31.443 -11.3814 31.443 -2.95854 4.60815 -11.3814 4.60818 10.1826 GPRESSAVG: 6457000 7.16922 31.1248 -11.3811 31.7919 -2.83247 5.21673 -11.4578 4.23453 10.035 TIMING: 6457000 CPU: 16895.2, 0.00257917/step Wall: 16895.2, 0.00257917/step, 2.53833 hours remaining, 208.839844 MB of memory in use. ENERGY: 6457000 576.2642 1770.6727 1711.1865 106.4717 -211845.0283 18141.8291 0.0000 0.0000 34582.9697 -154955.6343 299.9214 -189538.6041 -154859.5198 300.7102 -97.6887 -64.9885 563543.8899 4.7922 4.7906 PRESSURE: 6458000 198.985 187.079 -39.0134 187.079 88.2266 -39.9418 -39.0127 -39.9421 82.247 GPRESSURE: 6458000 205.241 146.591 -40.0397 200.183 143.676 -28.3082 2.85869 -8.55262 123.277 PRESSAVG: 6458000 -5.89989 -1.78844 3.16156 -1.78841 16.1801 45.9475 3.16155 45.9475 -15.277 GPRESSAVG: 6458000 -5.71226 -1.51996 3.45055 -1.81834 15.9383 45.6993 3.27426 46.1495 -15.3352 TIMING: 6458000 CPU: 16897.8, 0.00256756/step Wall: 16897.8, 0.00256756/step, 2.52619 hours remaining, 209.144531 MB of memory in use. ENERGY: 6458000 629.8098 1804.9905 1690.9817 88.0836 -212080.8314 18324.6909 0.0000 0.0000 34634.2232 -154908.0517 300.3659 -189542.2749 -154818.1072 300.2837 123.1527 157.3979 561613.1176 -1.6656 -1.7030 PRESSURE: 6459000 77.5211 4.37737 191.837 4.37815 -133.225 -4.49563 191.838 -4.4942 23.4836 GPRESSURE: 6459000 103.948 77.4898 144.487 -30.0562 -102.692 -29.6879 170.667 21.6982 69.6099 PRESSAVG: 6459000 -8.67405 -14.395 5.65283 -14.395 -1.34138 -15.8044 5.65286 -15.8045 13.7095 GPRESSAVG: 6459000 -8.98106 -14.7729 5.18399 -13.8382 -0.853953 -15.8185 5.52306 -15.8235 13.6465 TIMING: 6459000 CPU: 16900.3, 0.00257079/step Wall: 16900.3, 0.00257079/step, 2.52866 hours remaining, 209.347656 MB of memory in use. ENERGY: 6459000 629.7128 1808.7211 1735.1045 108.2312 -212552.8419 18425.1166 0.0000 0.0000 34343.1336 -155502.8220 297.8415 -189845.9557 -155408.9821 299.5749 -10.7401 23.6217 561616.5996 1.2314 1.2705 PRESSURE: 6460000 -31.2063 -135.639 -74.5917 -135.638 -65.22 -115.421 -74.5913 -115.421 245.048 GPRESSURE: 6460000 2.85762 -134.914 -146.348 -314.763 -49.5461 -94.4147 -16.9286 -106.917 290.55 PRESSAVG: 6460000 -8.2324 9.09623 -0.460265 9.09624 -6.27957 -19.4788 -0.460281 -19.4788 12.5122 GPRESSAVG: 6460000 -8.08404 9.39619 -0.280109 8.61936 -6.48707 -19.4694 -0.268411 -19.7038 12.4163 TIMING: 6460000 CPU: 16902.9, 0.00256247/step Wall: 16902.9, 0.00256247/step, 2.51976 hours remaining, 209.347656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6460000 640.8042 1766.3975 1717.1773 94.1747 -212737.4325 18335.2890 0.0000 0.0000 34688.5462 -155495.0437 300.8371 -190183.5899 -155401.7510 298.4540 49.5406 81.2870 560072.4779 -0.6666 -0.7183 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6460000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6460000 WRITING COORDINATES TO RESTART FILE AT STEP 6460000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6460000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 16906.9 LDB: ============== END OF LOAD BALANCING =============== 16906.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16906.9 LDB: ============= START OF LOAD BALANCING ============== 16907.2 LDB: Largest compute 5838 load 0.020818 is 17.4% of average load 0.119602 LDB: Average compute 0.001342 is 1.1% of average load 0.119602 LDB: TIME 16907.2 LOAD: AVG 0.119602 MAX 0.161409 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.867 MB LDB: TIME 16907.2 LOAD: AVG 0.119602 MAX 0.161409 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.07 MB LDB: TIME 16907.2 LOAD: AVG 0.119602 MAX 0.161409 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.07 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16907.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16907.2 PRESSURE: 6461000 -24.0695 36.5348 -71.8648 36.5347 -48.3687 24.182 -71.8639 24.182 -212.068 GPRESSURE: 6461000 16.7323 72.2393 -11.32 43.4989 -9.727 20.5055 -41.7814 63.8686 -192.758 PRESSAVG: 6461000 -13.2964 9.1895 9.67583 9.18952 2.75269 17.2547 9.67585 17.2547 25.4818 GPRESSAVG: 6461000 -13.2444 9.63588 9.6595 9.31168 2.72113 17.5469 9.41531 17.0997 25.5443 TIMING: 6461000 CPU: 16905.6, 0.00264792/step Wall: 16905.6, 0.00264792/step, 2.60305 hours remaining, 208.125000 MB of memory in use. ENERGY: 6461000 626.2303 1794.0622 1707.1439 110.9122 -212464.2767 18125.9985 0.0000 0.0000 34614.9376 -155484.9920 300.1987 -190099.9296 -155400.5018 299.1351 -94.8354 -61.9175 562083.2505 4.9794 5.0070 PRESSURE: 6462000 43.1774 -161.86 126.205 -161.861 223.963 -5.77162 126.205 -5.77221 234.424 GPRESSURE: 6462000 31.0034 -126.205 105.076 -126.952 268.817 -48.7138 62.9164 44.6167 278.996 PRESSAVG: 6462000 -13.1173 -0.416216 -14.8157 -0.416217 -8.23648 28.4646 -14.8157 28.4646 25.8327 GPRESSAVG: 6462000 -13.3339 -0.538195 -14.8367 -0.329221 -8.14742 28.3121 -14.4045 28.554 25.7635 TIMING: 6462000 CPU: 16908.1, 0.00255774/step Wall: 16908.1, 0.00255774/step, 2.51369 hours remaining, 208.195312 MB of memory in use. ENERGY: 6462000 605.1154 1757.4551 1678.7143 95.7299 -212508.3832 18349.9859 0.0000 0.0000 34514.4750 -155506.9075 299.3274 -190021.3825 -155408.9790 299.2029 167.1880 192.9386 561053.3390 1.4930 1.4274 PRESSURE: 6463000 166.182 42.9441 -11.6571 42.9437 -108.157 29.8103 -11.6588 29.8095 295.324 GPRESSURE: 6463000 184.862 85.6907 47.4413 46.8963 -85.751 2.45759 -39.288 -32.2459 356.832 PRESSAVG: 6463000 10.821 -5.67866 2.76467 -5.67866 -14.0276 28.2095 2.76469 28.2095 -3.85369 GPRESSAVG: 6463000 10.7126 -5.6129 3.23888 -5.41713 -14.0139 27.5273 2.5859 28.6757 -3.77659 TIMING: 6463000 CPU: 16910.7, 0.0025658/step Wall: 16910.7, 0.0025658/step, 2.5209 hours remaining, 208.195312 MB of memory in use. ENERGY: 6463000 573.3351 1755.9162 1716.4175 99.3183 -212348.7887 18174.3414 0.0000 0.0000 34654.4449 -155375.0154 300.5413 -190029.4603 -155277.2927 299.2777 117.7831 151.9809 560729.6368 -2.3534 -2.3593 PRESSURE: 6464000 116.526 -256.789 14.6928 -256.788 -64.7249 -2.57162 14.6927 -2.57223 -187.117 GPRESSURE: 6464000 126.993 -257.054 40.2202 -205.441 -10.225 -33.9278 22.0323 9.70309 -159.679 PRESSAVG: 6464000 25.7562 -22.7745 13.8097 -22.7744 -42.0151 -23.0323 13.8097 -23.0323 23.2967 GPRESSAVG: 6464000 25.8229 -22.8474 13.3531 -22.8778 -42.0956 -22.3306 14.0457 -23.5798 23.2988 TIMING: 6464000 CPU: 16913.2, 0.00256451/step Wall: 16913.2, 0.00256451/step, 2.51892 hours remaining, 208.195312 MB of memory in use. ENERGY: 6464000 574.7202 1800.9166 1704.8540 101.5613 -211992.9212 18093.0251 0.0000 0.0000 34324.1587 -155393.6853 297.6769 -189717.8440 -155305.3831 298.7233 -45.1052 -14.3037 560876.8216 2.3460 2.3420 LDB: ============= START OF LOAD BALANCING ============== 16917.2 LDB: ============== END OF LOAD BALANCING =============== 16917.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16917.2 LDB: ============= START OF LOAD BALANCING ============== 16917.4 LDB: Largest compute 5838 load 0.020978 is 17.5% of average load 0.119616 LDB: Average compute 0.001350 is 1.1% of average load 0.119616 LDB: TIME 16917.4 LOAD: AVG 0.119616 MAX 0.160035 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.672 MB LDB: TIME 16917.4 LOAD: AVG 0.119616 MAX 0.160035 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.816 MB LDB: TIME 16917.4 LOAD: AVG 0.119616 MAX 0.160035 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.816 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16917.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16917.4 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6465000 WRITING COORDINATES TO RESTART FILE AT STEP 6465000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6465000 36.836 76.3439 -12.0864 76.3455 -395.159 43.8276 -12.0867 43.8275 -66.9838 GPRESSURE: 6465000 40.539 93.7185 -69.5011 60.1946 -319.173 89.8361 -90.7328 7.59084 -48.3845 PRESSAVG: 6465000 12.5069 3.73428 -5.64068 3.73429 -7.32741 -32.5289 -5.64066 -32.5289 -8.60577 GPRESSAVG: 6465000 12.5019 3.28143 -5.84331 4.16347 -7.27626 -32.7824 -5.69508 -32.281 -8.73302 TIMING: 6465000 CPU: 16915.9, 0.00263166/step Wall: 16915.9, 0.00263166/step, 2.58414 hours remaining, 207.390625 MB of memory in use. ENERGY: 6465000 609.4554 1786.5549 1718.2192 92.2012 -212077.9853 18107.3863 0.0000 0.0000 34884.9792 -154879.1892 302.5406 -189764.1683 -154797.3056 300.1283 -141.7689 -109.0062 562600.7822 -1.1421 -1.1691 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6465000 WRITING VELOCITIES TO RESTART FILE AT STEP 6465000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6466000 113.772 -97.7942 90.2989 -97.7946 -101.755 20.2048 90.2983 20.2043 235.529 GPRESSURE: 6466000 209.196 -124.078 159.791 -8.32766 -91.2993 57.5333 89.0863 53.4777 231.783 PRESSAVG: 6466000 18.569 9.3169 -26.1826 9.31692 -33.5031 -3.18912 -26.1826 -3.18907 5.59801 GPRESSAVG: 6466000 18.6653 9.47474 -26.0372 9.0206 -33.5585 -2.96915 -26.3561 -2.83345 5.37179 TIMING: 6466000 CPU: 16918.4, 0.00256735/step Wall: 16918.4, 0.00256735/step, 2.52028 hours remaining, 207.390625 MB of memory in use. ENERGY: 6466000 572.2145 1804.1223 1713.4099 102.9692 -212196.6075 18309.8019 0.0000 0.0000 34604.4726 -155089.6172 300.1079 -189694.0898 -154993.3440 300.7999 82.5151 116.5597 561316.8818 -3.1120 -3.1738 PRESSURE: 6467000 -31.9687 -101.153 -11.8174 -101.153 161.361 -23.539 -11.8183 -23.539 158.781 GPRESSURE: 6467000 19.9206 -167.133 24.4622 -161.571 218.38 -51.0695 -43.6735 33.9464 163.861 PRESSAVG: 6467000 -23.5245 0.584945 -2.43896 0.584902 0.0464104 24.9612 -2.43898 24.9612 33.8735 GPRESSAVG: 6467000 -23.691 0.457899 -2.64892 0.61912 -0.000213 24.3084 -2.06316 24.9884 33.8431 TIMING: 6467000 CPU: 16921, 0.0025702/step Wall: 16921, 0.0025702/step, 2.52237 hours remaining, 207.390625 MB of memory in use. ENERGY: 6467000 591.1687 1797.5542 1735.8864 116.9715 -212219.2463 18376.0777 0.0000 0.0000 34527.7168 -155073.8710 299.4423 -189601.5878 -154979.7886 300.4584 96.0579 134.0538 563151.4568 3.4651 3.3840 PRESSURE: 6468000 202.546 -57.2027 43.7899 -57.2026 28.3421 -118.216 43.79 -118.217 -39.5764 GPRESSURE: 6468000 235.804 -108.835 122.125 -37.1407 99.7812 -122.03 -7.2988 -59.2631 -44.5874 PRESSAVG: 6468000 -7.16163 -9.88782 16.8442 -9.88785 14.232 -5.19501 16.8442 -5.19497 -10.313 GPRESSAVG: 6468000 -7.29337 -10.0474 16.5965 -9.96972 14.2714 -4.75045 16.9196 -5.45073 -10.0899 TIMING: 6468000 CPU: 16923.6, 0.00257027/step Wall: 16923.6, 0.00257027/step, 2.52172 hours remaining, 207.390625 MB of memory in use. ENERGY: 6468000 595.5394 1799.9870 1722.3700 94.5885 -212004.7625 18159.5839 0.0000 0.0000 34788.1128 -154844.5809 301.7006 -189632.6936 -154751.8215 300.4060 63.7706 96.9992 561540.5691 -1.0809 -1.0373 LDB: ============= START OF LOAD BALANCING ============== 16927.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 16927.5 LDB: =============== DONE WITH MIGRATION ================ 16927.5 LDB: ============= START OF LOAD BALANCING ============== 16927.8 LDB: Largest compute 5838 load 0.021494 is 18.0% of average load 0.119584 LDB: Average compute 0.001346 is 1.1% of average load 0.119584 LDB: TIME 16927.8 LOAD: AVG 0.119584 MAX 0.160388 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.934 MB LDB: TIME 16927.8 LOAD: AVG 0.119584 MAX 0.160388 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.137 MB LDB: TIME 16927.8 LOAD: AVG 0.119584 MAX 0.160388 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.137 MB LDB: ============== END OF LOAD BALANCING =============== 16927.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16927.8 PRESSURE: 6469000 97.6514 -88.8157 7.98938 -88.8157 241.557 -55.7164 7.98926 -55.7168 85.8684 GPRESSURE: 6469000 171.737 -112.868 58.4934 -61.3998 266.731 -19.0391 37.5159 -85.8659 94.4822 PRESSAVG: 6469000 -24.8666 0.346271 -20.6548 0.346275 40.4898 -19.023 -20.6548 -19.023 -19.3668 GPRESSAVG: 6469000 -24.7643 0.814208 -20.2652 0.312398 40.276 -18.9436 -20.5208 -18.9679 -19.4184 TIMING: 6469000 CPU: 16926.2, 0.00257751/step Wall: 16926.2, 0.00257751/step, 2.52811 hours remaining, 206.351562 MB of memory in use. ENERGY: 6469000 566.2061 1787.3269 1724.7145 112.6524 -212145.3826 18318.2176 0.0000 0.0000 34824.5640 -154811.7010 302.0167 -189636.2651 -154724.2764 300.8888 141.6923 177.6500 563090.3523 -1.2478 -1.3023 PRESSURE: 6470000 123.899 -105.587 5.99025 -105.587 268.499 115.909 5.98987 115.91 -221.924 GPRESSURE: 6470000 162.415 -45.3874 -35.9673 -167.035 281.964 84.978 47.1911 104.885 -170.373 PRESSAVG: 6470000 -21.3877 3.9798 -23.1546 3.97984 29.4978 -13.7182 -23.1546 -13.7182 -5.76792 GPRESSAVG: 6470000 -20.9677 3.78627 -23.1191 3.82292 29.3837 -13.66 -23.2106 -13.4085 -5.97269 TIMING: 6470000 CPU: 16928.7, 0.00256645/step Wall: 16928.7, 0.00256645/step, 2.51655 hours remaining, 206.351562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6470000 610.7144 1783.1343 1752.4834 97.0481 -212051.7637 18281.8529 0.0000 0.0000 34903.9249 -154622.6057 302.7049 -189526.5306 -154520.5152 300.8800 56.8244 91.3351 561384.7847 0.7807 0.8144 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6470000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6470000 WRITING COORDINATES TO RESTART FILE AT STEP 6470000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6470000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6471000 190.767 51.9096 30.969 51.9103 -105.594 20.8205 30.969 20.8203 37.4034 GPRESSURE: 6471000 260.399 50.5802 82.4607 99.5797 -119.733 107.645 42.0747 58.8668 83.9627 PRESSAVG: 6471000 -19.7847 9.49914 -6.96273 9.49918 3.72482 3.26829 -6.96272 3.26831 11.339 GPRESSAVG: 6471000 -19.7633 9.33199 -6.95281 9.51084 3.69664 3.08357 -6.97242 3.34068 11.2867 TIMING: 6471000 CPU: 16931.3, 0.00257309/step Wall: 16931.3, 0.00257309/step, 2.52234 hours remaining, 206.351562 MB of memory in use. ENERGY: 6471000 591.1341 1778.0663 1747.3606 105.0655 -211940.3160 18236.3192 0.0000 0.0000 34542.4362 -154939.9341 299.5699 -189482.3703 -154844.8197 300.2946 40.8586 74.8763 562352.0590 -1.5736 -1.5933 PRESSURE: 6472000 119.06 -9.72786 -126.722 -9.72832 144.485 35.4983 -126.722 35.4982 10.2836 GPRESSURE: 6472000 156.626 -161.091 -88.7614 -23.8571 205.072 -136.844 -182.288 60.1545 15.2983 PRESSAVG: 6472000 22.5482 -9.26115 -2.06127 -9.26113 32.3873 36.9935 -2.06129 36.9935 -37.6386 GPRESSAVG: 6472000 22.5723 -9.5587 -2.05202 -8.60329 32.3026 37.4178 -2.36202 36.8575 -37.5247 TIMING: 6472000 CPU: 16933.9, 0.00256018/step Wall: 16933.9, 0.00256018/step, 2.50897 hours remaining, 206.351562 MB of memory in use. ENERGY: 6472000 585.6742 1795.3791 1706.9726 123.3511 -212305.7813 18363.4819 0.0000 0.0000 34875.0342 -154855.8881 302.4544 -189730.9223 -154759.8043 300.4764 91.2761 125.6657 560368.2092 5.7656 5.7834 LDB: ============= START OF LOAD BALANCING ============== 16937.8 LDB: ============== END OF LOAD BALANCING =============== 16937.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16937.8 LDB: ============= START OF LOAD BALANCING ============== 16938 LDB: Largest compute 5838 load 0.021992 is 18.4% of average load 0.119642 LDB: Average compute 0.001348 is 1.1% of average load 0.119642 LDB: TIME 16938 LOAD: AVG 0.119642 MAX 0.162266 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.168 MB LDB: TIME 16938 LOAD: AVG 0.119642 MAX 0.162266 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.41 MB LDB: TIME 16938 LOAD: AVG 0.119642 MAX 0.162266 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.41 MB LDB: ============== END OF LOAD BALANCING =============== 16938 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16938.1 PRESSURE: 6473000 75.3197 -71.0144 -148.125 -71.0138 -253.449 -108.009 -148.125 -108.01 222.074 GPRESSURE: 6473000 110.456 -35.1126 -102.358 -125.297 -216.461 -90.2673 -209.792 -135.21 246.521 PRESSAVG: 6473000 -11.541 -17.4038 8.66335 -17.4038 4.56483 -1.45026 8.6634 -1.45026 19.9164 GPRESSAVG: 6473000 -11.7967 -17.2232 8.97579 -17.8856 4.44994 -1.69835 8.89176 -1.53396 20.2008 TIMING: 6473000 CPU: 16936.4, 0.00257324/step Wall: 16936.4, 0.00257324/step, 2.52106 hours remaining, 206.128906 MB of memory in use. ENERGY: 6473000 594.8873 1800.9355 1725.4934 98.1368 -212070.7963 18154.9013 0.0000 0.0000 34557.0231 -155139.4190 299.6964 -189696.4421 -155050.2023 300.4458 14.6483 46.8385 560423.0997 4.3134 4.2847 PRESSURE: 6474000 -3.59045 60.1405 -121.775 60.1412 128.212 -136.931 -121.776 -136.932 -157.233 GPRESSURE: 6474000 -3.03563 51.7589 -92.3673 114.191 189.16 -112.498 -99.8511 -102.797 -128.611 PRESSAVG: 6474000 11.5479 -6.24182 -16.1438 -6.24178 8.13646 -17.9745 -16.1438 -17.9746 -12.6251 GPRESSAVG: 6474000 11.5777 -6.09269 -16.1566 -6.6387 8.21965 -17.9905 -16.1704 -17.3768 -12.501 TIMING: 6474000 CPU: 16939, 0.00256602/step Wall: 16939, 0.00256602/step, 2.51328 hours remaining, 206.332031 MB of memory in use. ENERGY: 6474000 611.5579 1722.1712 1740.0293 100.9786 -212305.4743 18200.9461 0.0000 0.0000 34626.4905 -155303.3008 300.2989 -189929.7912 -155205.2779 299.7726 -10.8702 19.1711 560872.9093 2.3531 2.4321 PRESSURE: 6475000 119.757 -176.859 -72.8922 -176.859 -56.8693 -190.163 -72.8929 -190.162 61.9219 GPRESSURE: 6475000 133.056 -181.997 -93.2448 -141.756 -14.0946 -138.552 -101.959 -165.32 108.221 PRESSAVG: 6475000 -2.28134 15.6556 -18.4345 15.6555 7.37971 -10.6967 -18.4345 -10.6967 -5.82042 GPRESSAVG: 6475000 -2.01337 15.5661 -18.2556 15.4253 7.39457 -10.6083 -18.6418 -11.0129 -6.11754 TIMING: 6475000 CPU: 16941.6, 0.00257335/step Wall: 16941.6, 0.00257335/step, 2.51974 hours remaining, 206.332031 MB of memory in use. ENERGY: 6475000 581.4627 1810.7168 1717.8058 94.2892 -212785.6542 18551.0612 0.0000 0.0000 34599.2660 -155431.0524 300.0628 -190030.3184 -155337.9673 298.9090 41.6033 75.7276 561593.7449 -0.2407 -0.2454 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6475000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6475000 WRITING COORDINATES TO RESTART FILE AT STEP 6475000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6475000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6476000 -52.1063 -11.8343 -20.6395 -11.8336 -50.9713 -207.786 -20.6394 -207.785 -70.5656 GPRESSURE: 6476000 -32.1198 2.71149 -13.4947 -41.9995 13.8201 -242.865 46.2545 -145.072 -50.0311 PRESSAVG: 6476000 -16.4229 -11.6256 -4.34773 -11.6257 7.38631 -39.4928 -4.34775 -39.4928 0.480429 GPRESSAVG: 6476000 -16.5204 -11.3803 -4.12327 -11.095 7.4361 -39.2043 -4.26781 -40.0269 0.497872 TIMING: 6476000 CPU: 16944.2, 0.00263145/step Wall: 16944.2, 0.00263145/step, 2.57589 hours remaining, 206.332031 MB of memory in use. ENERGY: 6476000 604.5350 1788.6967 1709.2233 98.8398 -211823.8508 18110.9246 0.0000 0.0000 34428.1823 -155083.4493 298.5791 -189511.6316 -154990.9502 299.7736 -57.8811 -22.7769 562276.9831 -2.8520 -2.8622 LDB: ============= START OF LOAD BALANCING ============== 16948.1 LDB: ============== END OF LOAD BALANCING =============== 16948.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16948.1 LDB: ============= START OF LOAD BALANCING ============== 16948.4 LDB: Largest compute 5829 load 0.021526 is 18.0% of average load 0.119621 LDB: Average compute 0.001343 is 1.1% of average load 0.119621 LDB: TIME 16948.4 LOAD: AVG 0.119621 MAX 0.1617 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 210.18 MB LDB: TIME 16948.4 LOAD: AVG 0.119621 MAX 0.1617 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.242 MB LDB: TIME 16948.4 LOAD: AVG 0.119621 MAX 0.1617 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.242 MB LDB: ============== END OF LOAD BALANCING =============== 16948.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16948.4 PRESSURE: 6477000 32.5757 -8.29404 -29.6713 -8.29258 -190.978 111.605 -29.671 111.604 -72.0196 GPRESSURE: 6477000 133.263 30.8461 33.275 -65.5326 -167.244 120.102 -80.2469 53.2135 -89.9291 PRESSAVG: 6477000 7.58966 -12.1345 0.646861 -12.1345 8.0489 -6.89063 0.64686 -6.89057 -16.0068 GPRESSAVG: 6477000 7.62558 -11.8995 0.211008 -12.1533 7.88172 -6.75638 1.122 -6.90681 -15.6303 TIMING: 6477000 CPU: 16946.8, 0.00258657/step Wall: 16946.8, 0.00258657/step, 2.53124 hours remaining, 206.468750 MB of memory in use. ENERGY: 6477000 622.3495 1770.5436 1702.6951 113.3743 -212269.4812 18161.9684 0.0000 0.0000 34607.6477 -155290.9026 300.1355 -189898.5503 -155198.3051 299.4947 -76.8073 -41.3033 561782.4901 -0.1227 -0.0410 PRESSURE: 6478000 233.003 109.165 80.2356 109.165 -53.4565 -24.3979 80.2364 -24.3965 231.227 GPRESSURE: 6478000 252.098 109.508 21.5728 135.543 6.67058 18.9016 24.1268 -10.7656 261.006 PRESSAVG: 6478000 28.4452 2.17412 9.90813 2.17411 19.0152 8.05995 9.90814 8.05989 -34.034 GPRESSAVG: 6478000 28.9663 2.29337 10.1449 1.96791 18.811 7.90715 9.81081 8.60575 -34.2717 TIMING: 6478000 CPU: 16949.4, 0.00256422/step Wall: 16949.4, 0.00256422/step, 2.50866 hours remaining, 206.468750 MB of memory in use. ENERGY: 6478000 627.3341 1800.1879 1718.5457 98.1845 -212495.6641 18350.4246 0.0000 0.0000 34384.2964 -155516.6909 298.1985 -189900.9873 -155421.4349 299.1171 136.9244 173.2582 559319.5352 4.4755 4.5019 PRESSURE: 6479000 -61.9667 -156.093 75.7313 -156.092 0.224833 -117.256 75.7326 -117.257 56.9492 GPRESSURE: 6479000 -44.4246 -238.904 115.313 -163.893 71.1846 -118.135 117.201 -97.1085 67.2704 PRESSAVG: 6479000 -12.754 15.5259 0.437408 15.5259 10.7677 -0.988356 0.437359 -0.98838 -11.3451 GPRESSAVG: 6479000 -13.0432 15.6026 0.445498 15.7429 10.9432 -0.865344 0.260584 -1.20997 -11.2785 TIMING: 6479000 CPU: 16951.9, 0.00256282/step Wall: 16951.9, 0.00256282/step, 2.50658 hours remaining, 206.535156 MB of memory in use. ENERGY: 6479000 580.4111 1837.7460 1704.4513 92.6189 -212657.5932 18395.8354 0.0000 0.0000 34460.1918 -155586.3386 298.8567 -190046.5304 -155495.3459 298.7359 -1.5976 31.3435 561769.4315 -4.4438 -4.4595 PRESSURE: 6480000 -89.683 -21.7572 -15.513 -21.7575 -86.3284 -168.741 -15.5125 -168.744 -51.2039 GPRESSURE: 6480000 -69.763 0.270263 2.70624 -40.1112 -13.9677 -143.261 -17.6282 -180.304 -62.3758 PRESSAVG: 6480000 7.98404 -12.8646 -28.3507 -12.8646 -12.0084 -14.5901 -28.3508 -14.59 -12.9014 GPRESSAVG: 6480000 7.8765 -13.1413 -28.4504 -12.5447 -11.9594 -14.2016 -28.1729 -14.3741 -12.9389 TIMING: 6480000 CPU: 16954.5, 0.0025643/step Wall: 16954.5, 0.0025643/step, 2.50731 hours remaining, 206.535156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6480000 571.6537 1830.8185 1723.8820 99.8084 -212257.5837 18203.2379 0.0000 0.0000 34265.7708 -155562.4124 297.1705 -189828.1832 -155469.4376 298.3173 -75.7384 -48.7021 562019.0161 -5.6419 -5.6740 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6480000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6480000 WRITING COORDINATES TO RESTART FILE AT STEP 6480000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6480000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 16958.4 LDB: ============== END OF LOAD BALANCING =============== 16958.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16958.4 LDB: ============= START OF LOAD BALANCING ============== 16958.7 LDB: Largest compute 5837 load 0.020616 is 17.2% of average load 0.119571 LDB: Average compute 0.001340 is 1.1% of average load 0.119571 LDB: TIME 16958.7 LOAD: AVG 0.119571 MAX 0.159913 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.668 MB LDB: TIME 16958.7 LOAD: AVG 0.119571 MAX 0.159913 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.871 MB LDB: TIME 16958.7 LOAD: AVG 0.119571 MAX 0.159913 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.871 MB LDB: ============== END OF LOAD BALANCING =============== 16958.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16958.7 PRESSURE: 6481000 56.8186 47.7568 -18.5473 47.7559 -36.7275 65.3979 -18.5459 65.3983 -69.9824 GPRESSURE: 6481000 68.9349 53.7135 -38.0376 103.787 -2.9927 3.86624 13.8082 104.657 -9.71542 PRESSAVG: 6481000 7.63493 -17.3032 -9.54558 -17.3031 -6.05505 3.80323 -9.54558 3.80323 15.1741 GPRESSAVG: 6481000 7.8147 -16.8621 -9.54085 -17.665 -5.88223 3.10476 -8.95638 4.26921 15.0751 TIMING: 6481000 CPU: 16957.1, 0.00260396/step Wall: 16957.1, 0.00260396/step, 2.54537 hours remaining, 207.632812 MB of memory in use. ENERGY: 6481000 641.5127 1852.3170 1703.3915 100.2228 -212832.7031 18550.8432 0.0000 0.0000 34707.3401 -155277.0758 301.0001 -189984.4159 -155181.0612 299.0813 -16.6304 18.7423 563061.8321 5.5847 5.6692 PRESSURE: 6482000 -35.0585 104.712 -212.345 104.712 -217.634 -57.8248 -212.345 -57.8243 -73.1911 GPRESSURE: 6482000 -18.8772 25.2825 -222.718 108.414 -193.292 -126.138 -149.291 -62.0704 -19.8922 PRESSAVG: 6482000 12.1014 7.09794 -23.1124 7.09794 -0.246903 3.41899 -23.1123 3.419 10.4318 GPRESSAVG: 6482000 12.0754 6.99648 -22.6694 6.82669 -0.398272 4.10372 -23.9742 2.65017 10.5062 TIMING: 6482000 CPU: 16959.7, 0.00256398/step Wall: 16959.7, 0.00256398/step, 2.50558 hours remaining, 207.871094 MB of memory in use. ENERGY: 6482000 630.3958 1815.9124 1705.0744 102.1548 -212030.9429 18063.3070 0.0000 0.0000 34283.8332 -155430.2652 297.3272 -189714.0984 -155336.6476 299.7465 -108.6277 -77.3537 564173.9178 7.4288 7.3944 PRESSURE: 6483000 -57.1382 -69.308 -57.7814 -69.3083 -134.128 93.2567 -57.7815 93.2545 -220.548 GPRESSURE: 6483000 45.5162 -194.631 -36.996 5.71101 -104.934 128.14 -94.9669 46.6966 -260.405 PRESSAVG: 6483000 23.4934 18.672 -27.9927 18.672 -3.77982 -18.9811 -27.9927 -18.9811 -33.4733 GPRESSAVG: 6483000 23.4479 18.5931 -27.8504 19.2642 -3.75984 -18.5724 -27.7501 -18.7465 -33.6181 TIMING: 6483000 CPU: 16962.2, 0.00256069/step Wall: 16962.2, 0.00256069/step, 2.50165 hours remaining, 207.871094 MB of memory in use. ENERGY: 6483000 579.4528 1823.4667 1690.4918 102.0405 -212184.5999 18061.9019 0.0000 0.0000 34414.9465 -155512.2997 298.4643 -189927.2462 -155410.2821 298.8774 -137.2713 -106.6078 562299.8719 -4.5866 -4.6434 PRESSURE: 6484000 21.1162 3.98549 -246.657 3.9851 -390.155 29.2149 -246.658 29.2152 -204.049 GPRESSURE: 6484000 -4.77075 76.7845 -209.477 -48.304 -331.925 6.76031 -191.619 71.267 -143.312 PRESSAVG: 6484000 15.1932 -5.04709 -14.4373 -5.04707 -33.2995 -7.24138 -14.4374 -7.24137 3.84583 GPRESSAVG: 6484000 14.9108 -5.14665 -14.8281 -5.43525 -33.1568 -7.92025 -13.9737 -7.2532 3.89628 TIMING: 6484000 CPU: 16964.8, 0.00255965/step Wall: 16964.8, 0.00255965/step, 2.49993 hours remaining, 207.871094 MB of memory in use. ENERGY: 6484000 579.5405 1779.4984 1715.3208 93.0025 -211806.6955 17803.9954 0.0000 0.0000 34325.7687 -155509.5691 297.6909 -189835.3378 -155412.6551 298.6707 -191.0294 -160.0025 561637.2877 -4.7535 -4.7832 LDB: ============= START OF LOAD BALANCING ============== 16968.7 LDB: ============== END OF LOAD BALANCING =============== 16968.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16968.7 LDB: ============= START OF LOAD BALANCING ============== 16969 LDB: Largest compute 5829 load 0.020026 is 16.7% of average load 0.119695 LDB: Average compute 0.001350 is 1.1% of average load 0.119695 LDB: TIME 16969 LOAD: AVG 0.119695 MAX 0.160347 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.273 MB LDB: TIME 16969 LOAD: AVG 0.119695 MAX 0.160347 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.477 MB LDB: TIME 16969 LOAD: AVG 0.119695 MAX 0.160347 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.477 MB LDB: ============== END OF LOAD BALANCING =============== 16969 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16969 PRESSURE: 6485000 49.6552 7.55823 41.815 7.55859 -36.6388 -156.912 41.8137 -156.912 246.865 GPRESSURE: 6485000 82.7231 -30.1861 -73.2205 -13.1642 63.0795 -240.515 123.923 -93.7198 201.52 PRESSAVG: 6485000 -15.633 -10.9451 23.8824 -10.9451 30.1806 15.3863 23.8824 15.3863 9.514 GPRESSAVG: 6485000 -15.3592 -10.7085 24.4034 -11.1685 30.0186 16.0004 23.6673 15.0836 9.33921 TIMING: 6485000 CPU: 16967.4, 0.00257887/step Wall: 16967.4, 0.00257887/step, 2.51798 hours remaining, 207.558594 MB of memory in use. ENERGY: 6485000 630.8835 1775.0429 1727.3834 114.1074 -212708.9298 18500.8217 0.0000 0.0000 34446.6516 -155514.0393 298.7392 -189960.6909 -155425.7248 298.7304 86.6273 115.7741 562163.7044 8.0205 7.9995 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6485000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6485000 WRITING COORDINATES TO RESTART FILE AT STEP 6485000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6485000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6486000 156.94 55.0452 -12.57 55.046 -183.713 -34.6676 -12.5701 -34.6668 -164.275 GPRESSURE: 6486000 155.542 16.7092 -73.5422 23.9196 -149.703 59.2788 12.6601 -150.777 -91.8024 PRESSAVG: 6486000 -0.605566 -2.87532 14.3824 -2.87529 20.3388 -8.84539 14.3823 -8.84535 -22.6324 GPRESSAVG: 6486000 -0.860121 -2.65673 14 -2.772 20.128 -8.95744 14.6299 -8.54327 -22.5243 TIMING: 6486000 CPU: 16969.9, 0.00258391/step Wall: 16969.9, 0.00258391/step, 2.52219 hours remaining, 207.703125 MB of memory in use. ENERGY: 6486000 550.6765 1840.0537 1687.2048 93.3350 -212216.3362 18123.1403 0.0000 0.0000 34521.8162 -155400.1097 299.3911 -189921.9259 -155306.3949 298.4504 -63.6824 -28.6546 562006.5387 -0.9664 -1.0855 PRESSURE: 6487000 -216.014 2.55362 -156.79 2.55271 -246.107 38.3592 -156.79 38.3611 -113.718 GPRESSURE: 6487000 -175.188 30.4663 -81.792 6.15956 -247.377 83.454 -223.318 -6.493 -51.7926 PRESSAVG: 6487000 19.349 -15.38 -31.0798 -15.38 -19.505 -16.0986 -31.0797 -16.0985 14.7123 GPRESSAVG: 6487000 19.3726 -15.934 -31.0564 -15.0627 -19.1837 -16.1634 -31.55 -15.8775 14.5736 TIMING: 6487000 CPU: 16972.5, 0.00257422/step Wall: 16972.5, 0.00257422/step, 2.51201 hours remaining, 207.703125 MB of memory in use. ENERGY: 6487000 623.6547 1748.7601 1722.0262 94.9634 -212137.3573 18017.5077 0.0000 0.0000 34232.3787 -155698.0665 296.8809 -189930.4452 -155606.9531 298.8034 -191.9462 -158.1192 563201.2133 4.8521 4.9208 PRESSURE: 6488000 265.676 -49.3101 38.3502 -49.3097 278.655 36.6394 38.3504 36.6398 137.335 GPRESSURE: 6488000 307.885 -32.17 -43.4292 -50.5937 304.834 112.584 70.0395 -19.4079 178.513 PRESSAVG: 6488000 0.642242 -11.0332 -17.4017 -11.0331 -4.34754 -16.1887 -17.4017 -16.1887 -12.0147 GPRESSAVG: 6488000 0.530484 -10.353 -17.0523 -11.2508 -4.33174 -16.249 -17.595 -16.1003 -11.9365 TIMING: 6488000 CPU: 16975.1, 0.00255891/step Wall: 16975.1, 0.00255891/step, 2.49636 hours remaining, 207.703125 MB of memory in use. ENERGY: 6488000 605.8400 1798.6378 1709.5373 100.0318 -212957.1009 18670.0145 0.0000 0.0000 34475.0341 -155598.0055 298.9854 -190073.0395 -155511.5436 298.3811 227.2224 263.7439 560523.2911 -5.2400 -5.2459 LDB: ============= START OF LOAD BALANCING ============== 16979 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 16979 LDB: =============== DONE WITH MIGRATION ================ 16979 LDB: ============= START OF LOAD BALANCING ============== 16979.3 LDB: Largest compute 5829 load 0.020039 is 16.8% of average load 0.119546 LDB: Average compute 0.001346 is 1.1% of average load 0.119546 LDB: TIME 16979.3 LOAD: AVG 0.119546 MAX 0.162366 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.609 MB LDB: TIME 16979.3 LOAD: AVG 0.119546 MAX 0.162366 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.758 MB LDB: TIME 16979.3 LOAD: AVG 0.119546 MAX 0.162366 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.758 MB LDB: ============== END OF LOAD BALANCING =============== 16979.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16979.3 PRESSURE: 6489000 -207.543 -84.9362 -40.7307 -84.936 114.242 73.2632 -40.7302 73.26 264.743 GPRESSURE: 6489000 -133.081 -140.082 -25.0026 -11.4631 126.618 115.12 10.4229 20.3791 271.678 PRESSAVG: 6489000 -19.9834 -28.5754 15.8432 -28.5754 -40.3147 5.82978 15.8432 5.82981 52.1135 GPRESSAVG: 6489000 -19.8755 -29.1054 15.642 -28.3869 -40.467 5.78449 16.2005 5.54478 52.2915 TIMING: 6489000 CPU: 16977.6, 0.002582/step Wall: 16977.6, 0.002582/step, 2.51817 hours remaining, 208.386719 MB of memory in use. ENERGY: 6489000 610.2954 1802.8715 1712.7250 90.5124 -213136.4256 18639.7893 0.0000 0.0000 34579.6292 -155700.6027 299.8925 -190280.2320 -155613.2691 298.7876 57.1472 88.4048 560894.1789 -2.7282 -2.6837 PRESSURE: 6490000 -77.3751 -18.2716 72.3911 -18.2706 -13.977 -87.9635 72.392 -87.9639 39.1321 GPRESSURE: 6490000 -17.8883 17.7614 154.945 32.0336 10.0061 -56.0483 91.8072 -90.4718 35.5643 PRESSAVG: 6490000 29.5495 4.14568 7.7408 4.14566 -23.1592 -10.1851 7.74083 -10.185 1.47891 GPRESSAVG: 6490000 29.5221 4.03236 7.79148 4.02247 -23.0349 -9.95748 7.49186 -10.0751 1.33929 TIMING: 6490000 CPU: 16980.2, 0.00256507/step Wall: 16980.2, 0.00256507/step, 2.50094 hours remaining, 208.406250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6490000 621.9666 1791.9071 1706.3178 94.9206 -212905.6207 18347.3016 0.0000 0.0000 34528.2544 -155814.9526 299.4469 -190343.2070 -155720.1763 298.2663 -17.4067 9.2273 561143.5747 2.6231 2.6088 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6490000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6490000 WRITING COORDINATES TO RESTART FILE AT STEP 6490000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6490000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6491000 29.4085 108.279 47.7419 108.278 -31.9808 -4.6611 47.7414 -4.66033 128.936 GPRESSURE: 6491000 54.3062 153.86 62.1443 190.561 51.554 -59.9689 -33.6528 -33.3301 122.537 PRESSAVG: 6491000 -2.06793 16.8092 -26.4261 16.8092 -0.914741 -2.70509 -26.4261 -2.70509 14.622 GPRESSAVG: 6491000 -1.80763 16.7769 -26.4947 16.9779 -1.13423 -2.78756 -26.4719 -2.53798 14.3503 TIMING: 6491000 CPU: 16983.3, 0.0030971/step Wall: 16983.3, 0.0030971/step, 3.01881 hours remaining, 208.406250 MB of memory in use. ENERGY: 6491000 625.0679 1828.7343 1691.9690 96.1644 -212455.4911 18338.8185 0.0000 0.0000 34393.8648 -155480.8720 298.2814 -189874.7369 -155387.9520 298.8431 42.1211 76.1325 561718.0309 3.8798 3.8028 PRESSURE: 6492000 60.7927 50.7588 -62.4965 50.7586 -271.605 104.651 -62.4959 104.651 -319.499 GPRESSURE: 6492000 51.7306 -6.29087 -36.3188 67.1291 -190.923 121.024 -49.6674 100.349 -294.728 PRESSAVG: 6492000 22.688 7.0025 -9.9379 7.00252 -39.1264 26.6025 -9.93789 26.6025 16.6949 GPRESSAVG: 6492000 22.3107 7.14839 -10.0217 7.0606 -38.8594 26.8632 -9.69914 26.1168 16.8496 TIMING: 6492000 CPU: 16985.9, 0.00256811/step Wall: 16985.9, 0.00256811/step, 2.50248 hours remaining, 208.406250 MB of memory in use. ENERGY: 6492000 606.6168 1819.2449 1706.4636 108.3182 -211925.9537 17848.2382 0.0000 0.0000 34476.7868 -155360.2851 299.0006 -189837.0719 -155274.5362 299.2591 -176.7702 -144.6402 561373.1225 0.0855 0.1003 LDB: ============= START OF LOAD BALANCING ============== 16989.8 LDB: ============== END OF LOAD BALANCING =============== 16989.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16989.8 LDB: ============= START OF LOAD BALANCING ============== 16990.1 LDB: Largest compute 5838 load 0.020554 is 17.2% of average load 0.119563 LDB: Average compute 0.001346 is 1.1% of average load 0.119563 LDB: TIME 16990.1 LOAD: AVG 0.119563 MAX 0.159796 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.102 MB LDB: TIME 16990.1 LOAD: AVG 0.119563 MAX 0.159796 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.121 MB LDB: TIME 16990.1 LOAD: AVG 0.119563 MAX 0.159796 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.121 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 16990.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16990.1 PRESSURE: 6493000 57.4112 -42.1921 -54.5016 -42.1923 172.829 47.1163 -54.5009 47.1166 81.7499 GPRESSURE: 6493000 105.735 2.04394 -18.5969 -15.0381 214.411 113.154 -143.063 7.19807 91.5131 PRESSAVG: 6493000 17.2971 16.0809 -7.45905 16.0809 -18.7802 -8.66518 -7.45905 -8.66519 5.53289 GPRESSAVG: 6493000 17.0139 15.5959 -7.42123 15.9706 -18.8407 -8.90661 -7.96085 -8.48048 5.62198 TIMING: 6493000 CPU: 16988.5, 0.00258482/step Wall: 16988.5, 0.00258482/step, 2.51805 hours remaining, 207.558594 MB of memory in use. ENERGY: 6493000 599.2814 1777.0764 1749.2039 120.7215 -212525.9135 18418.3675 0.0000 0.0000 34233.8106 -155627.4522 296.8934 -189861.2628 -155540.6786 298.9042 103.9967 137.2199 559725.4126 1.3499 1.2651 PRESSURE: 6494000 117.173 198.344 111.341 198.345 -146.3 -246.285 111.341 -246.286 28.8526 GPRESSURE: 6494000 164.822 167.705 65.3541 230.743 -101.117 -201.58 86.8576 -242.886 28.598 PRESSAVG: 6494000 -38.4021 19.728 0.68103 19.728 28.2674 -14.6476 0.681011 -14.6476 17.5169 GPRESSAVG: 6494000 -37.9872 19.6554 0.785096 20.069 28.2536 -14.5391 0.733123 -14.6161 17.0297 TIMING: 6494000 CPU: 16991, 0.00257089/step Wall: 16991, 0.00257089/step, 2.50376 hours remaining, 207.761719 MB of memory in use. ENERGY: 6494000 610.4677 1790.2345 1711.8157 107.3909 -212661.7155 18276.3660 0.0000 0.0000 34589.7710 -155575.6697 299.9804 -190165.4408 -155485.6632 298.7433 -0.0916 30.7679 559491.8207 2.4608 2.4320 PRESSURE: 6495000 -215.053 -187.222 -85.6208 -187.222 23.5239 22.7491 -85.6197 22.7484 89.0115 GPRESSURE: 6495000 -166.749 -151.345 -38.3221 -190.473 76.9681 89.9659 23.9205 16.5391 76.367 PRESSAVG: 6495000 3.91371 41.2078 20.1023 41.2078 -4.15521 5.64128 20.1023 5.64128 8.2695 GPRESSAVG: 6495000 3.81799 41.3694 20.2574 40.8847 -4.07416 5.1753 20.2252 5.99592 8.41768 TIMING: 6495000 CPU: 16993.6, 0.0025618/step Wall: 16993.6, 0.0025618/step, 2.4942 hours remaining, 207.761719 MB of memory in use. ENERGY: 6495000 608.1969 1782.1910 1716.9220 92.3688 -212756.6269 18299.9538 0.0000 0.0000 34495.4057 -155761.5887 299.1620 -190256.9944 -155672.2453 298.6216 -34.1726 -4.4714 561478.0237 2.6760 2.7205 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6495000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6495000 WRITING COORDINATES TO RESTART FILE AT STEP 6495000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6495000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6496000 -156.253 72.5969 45.6139 72.5971 -75.0583 23.0962 45.6144 23.0963 25.4757 GPRESSURE: 6496000 -123.421 41.3289 45.3955 103.18 -54.4356 -26.2103 54.3402 93.9207 78.0127 PRESSAVG: 6496000 -19.8607 4.07962 3.06398 4.07962 36.5791 -22.1848 3.06401 -22.1847 11.4728 GPRESSAVG: 6496000 -19.4712 3.95805 3.29002 4.28089 36.3571 -21.5608 2.59897 -22.7946 11.5394 TIMING: 6496000 CPU: 16996.2, 0.00259879/step Wall: 16996.2, 0.00259879/step, 2.52949 hours remaining, 207.761719 MB of memory in use. ENERGY: 6496000 589.3613 1823.4592 1743.8662 102.7300 -212723.3860 18195.1922 0.0000 0.0000 34366.1569 -155902.6201 298.0411 -190268.7770 -155814.8569 297.9684 -68.6120 -33.2812 561966.2310 9.3971 9.4751 LDB: ============= START OF LOAD BALANCING ============== 17000.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 17000.1 LDB: =============== DONE WITH MIGRATION ================ 17000.1 LDB: ============= START OF LOAD BALANCING ============== 17000.4 LDB: Largest compute 5838 load 0.021750 is 18.2% of average load 0.119646 LDB: Average compute 0.001347 is 1.1% of average load 0.119646 LDB: TIME 17000.4 LOAD: AVG 0.119646 MAX 0.160483 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.59 MB LDB: TIME 17000.4 LOAD: AVG 0.119646 MAX 0.160483 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.625 MB LDB: TIME 17000.4 LOAD: AVG 0.119646 MAX 0.160483 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.625 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17000.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17000.4 PRESSURE: 6497000 -95.9012 46.42 -62.1978 46.4208 -87.6652 -32.8338 -62.1979 -32.8352 -19.1282 GPRESSURE: 6497000 -84.3705 -12.0635 8.32476 120.047 0.539005 -42.3545 -37.3917 -46.9366 -12.2814 PRESSAVG: 6497000 -9.66448 14.6805 -12.3933 14.6804 1.842 4.05246 -12.3933 4.05247 12.3488 GPRESSAVG: 6497000 -9.82693 14.9035 -12.8018 14.3257 2.00515 3.53535 -11.7607 4.56843 12.3659 TIMING: 6497000 CPU: 16998.8, 0.00257354/step Wall: 16998.8, 0.00257354/step, 2.5042 hours remaining, 208.351562 MB of memory in use. ENERGY: 6497000 620.4297 1749.2439 1717.8063 97.3214 -212472.8612 18081.5573 0.0000 0.0000 34434.7049 -155771.7977 298.6356 -190206.5026 -155674.1960 297.8634 -67.5649 -32.0376 559154.8536 1.5088 1.5147 PRESSURE: 6498000 -13.9187 -21.133 1.9372 -21.1337 -72.2536 -81.7895 1.93762 -81.7898 71.4522 GPRESSURE: 6498000 -29.0342 21.8453 -69.965 -43.8136 35.104 -95.8757 102.118 8.07143 75.0846 PRESSAVG: 6498000 29.2356 -16.6751 3.82823 -16.6751 -45.8726 -18.6246 3.82823 -18.6245 14.1211 GPRESSAVG: 6498000 29.349 -16.5936 3.73059 -16.6177 -46.1271 -18.3576 4.04023 -19.1933 14.0981 TIMING: 6498000 CPU: 17001.3, 0.00255784/step Wall: 17001.3, 0.00255784/step, 2.48821 hours remaining, 208.441406 MB of memory in use. ENERGY: 6498000 568.1273 1820.5843 1723.2579 95.4827 -212559.5937 18253.5309 0.0000 0.0000 34446.0002 -155652.6104 298.7336 -190098.6106 -155561.3737 298.1136 -4.9067 27.0514 561183.7639 -0.8386 -0.8933 PRESSURE: 6499000 161.498 114.023 -155.363 114.023 63.8258 -82.2902 -155.364 -82.2903 -3.51026 GPRESSURE: 6499000 213.342 94.4399 -201.545 85.8688 110.248 -105.304 -106.116 -140.767 -2.71188 PRESSAVG: 6499000 2.62749 -22.8976 11.6235 -22.8976 13.5218 6.11734 11.6236 6.1173 -15.4502 GPRESSAVG: 6499000 2.55432 -23.0145 11.6098 -22.9546 13.5822 6.02477 11.577 6.21782 -15.2282 TIMING: 6499000 CPU: 17003.9, 0.00255181/step Wall: 17003.9, 0.00255181/step, 2.48164 hours remaining, 208.441406 MB of memory in use. ENERGY: 6499000 580.8846 1820.5970 1733.5912 86.2933 -212483.9757 18309.2379 0.0000 0.0000 34365.3402 -155588.0314 298.0341 -189953.3716 -155502.5506 298.6121 73.9379 106.9596 561226.6350 0.2330 0.3028 PRESSURE: 6500000 235.292 15.5242 -96.1035 15.5242 -53.1804 66.354 -96.1035 66.3542 44.5206 GPRESSURE: 6500000 271.246 47.7818 -121.856 -46.5475 7.0937 178.417 1.3863 56.3987 43.6715 PRESSAVG: 6500000 -5.87047 4.54938 2.3022 4.54934 13.0987 26.1638 2.30218 26.1638 -22.0732 GPRESSAVG: 6500000 -5.95425 4.74994 2.16075 4.66224 13.233 26.287 2.29017 26.457 -22.1605 TIMING: 6500000 CPU: 17006.4, 0.00255806/step Wall: 17006.4, 0.00255806/step, 2.487 hours remaining, 208.441406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6500000 604.9294 1779.2934 1758.1277 100.1246 -212370.3321 18358.8378 0.0000 0.0000 34302.9891 -155466.0302 297.4933 -189769.0193 -155371.7535 298.9543 75.5439 107.3372 561332.5098 -4.9483 -4.9606 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6500000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6500000 WRITING COORDINATES TO RESTART FILE AT STEP 6500000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6500000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 17010.4 LDB: ============== END OF LOAD BALANCING =============== 17010.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17010.4 LDB: ============= START OF LOAD BALANCING ============== 17010.6 LDB: Largest compute 5786 load 0.020344 is 17.0% of average load 0.119537 LDB: Average compute 0.001343 is 1.1% of average load 0.119537 LDB: TIME 17010.6 LOAD: AVG 0.119537 MAX 0.163369 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.383 MB LDB: TIME 17010.6 LOAD: AVG 0.119537 MAX 0.163369 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.383 MB LDB: TIME 17010.6 LOAD: AVG 0.119537 MAX 0.163369 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.383 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17010.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17010.6 PRESSURE: 6501000 -31.4267 -0.0434939 -12.463 -0.0434567 -36.1781 72.191 -12.4618 72.191 -99.0877 GPRESSURE: 6501000 28.567 14.1483 46.7729 -16.2158 21.3833 50.4567 -90.5259 131.626 -102.617 PRESSAVG: 6501000 16.5639 -16.6818 -19.7792 -16.6818 -7.3395 -38.244 -19.7792 -38.2439 -14.7026 GPRESSAVG: 6501000 16.6172 -16.8284 -20.0272 -16.6709 -7.43485 -38.1457 -19.4812 -38.3764 -14.6307 TIMING: 6501000 CPU: 17009, 0.00259622/step Wall: 17009, 0.00259622/step, 2.52339 hours remaining, 207.726562 MB of memory in use. ENERGY: 6501000 590.6999 1763.0520 1740.6444 100.7511 -212325.7491 18124.6948 0.0000 0.0000 34401.4820 -155604.4248 298.3475 -190005.9068 -155507.9389 299.1453 -55.5642 -17.5555 562791.4579 -1.8261 -1.8161 PRESSURE: 6502000 -76.4308 87.7851 -99.6368 87.7857 -110.02 33.478 -99.6369 33.4792 -92.6432 GPRESSURE: 6502000 -47.1096 60.0338 -106.314 158.763 -85.9727 13.0033 -49.4074 33.2579 -48.8009 PRESSAVG: 6502000 -12.1847 12.0897 -2.27889 12.0896 -18.0382 -1.89278 -2.27888 -1.89274 50.6645 GPRESSAVG: 6502000 -12.0526 12.0764 -2.00836 12.4304 -17.9228 -2.01983 -2.64915 -2.08628 50.4893 TIMING: 6502000 CPU: 17011.6, 0.00256132/step Wall: 17011.6, 0.00256132/step, 2.48875 hours remaining, 207.726562 MB of memory in use. ENERGY: 6502000 583.9575 1792.8784 1718.0218 107.6365 -212371.7629 18212.2406 0.0000 0.0000 34363.7161 -155593.3120 298.0200 -189957.0282 -155497.5820 298.7161 -93.0312 -60.6277 563382.1368 6.8139 6.8380 PRESSURE: 6503000 51.3775 55.2212 -65.4541 55.2201 -114.93 83.8711 -65.4544 83.8711 74.9826 GPRESSURE: 6503000 135.242 24.2272 -92.5739 93.7346 -57.7517 40.7978 -48.8939 149.719 41.0396 PRESSAVG: 6503000 -22.2622 24.7756 6.10895 24.7756 20.1978 -16.7952 6.10896 -16.7953 25.5362 GPRESSAVG: 6503000 -22.1227 24.5053 5.87177 24.9641 20.3288 -16.7106 6.10783 -16.5387 25.3141 TIMING: 6503000 CPU: 17014.2, 0.00256981/step Wall: 17014.2, 0.00256981/step, 2.49629 hours remaining, 207.726562 MB of memory in use. ENERGY: 6503000 632.0842 1742.4614 1740.7088 95.5070 -212193.7329 18183.3793 0.0000 0.0000 34545.0255 -155254.5667 299.5924 -189799.5922 -155151.4133 298.7434 3.8101 39.5099 561055.7430 7.8239 7.8401 PRESSURE: 6504000 -82.0417 234.497 98.4992 234.496 182.018 -48.5002 98.4991 -48.5004 86.7594 GPRESSURE: 6504000 -73.2704 252.035 96.9082 258.311 234.577 -16.4961 107.941 -39.9343 116.485 PRESSAVG: 6504000 -37.4792 10.3547 1.65885 10.3547 19.7771 -4.41278 1.65887 -4.41285 25.4282 GPRESSAVG: 6504000 -37.4867 10.5085 2.02611 9.97824 19.479 -4.43559 1.33041 -4.73893 25.6466 TIMING: 6504000 CPU: 17016.7, 0.00256133/step Wall: 17016.7, 0.00256133/step, 2.48734 hours remaining, 207.726562 MB of memory in use. ENERGY: 6504000 582.9246 1809.0526 1733.0947 113.0301 -212185.6720 18422.0406 0.0000 0.0000 34522.6978 -155002.8315 299.3987 -189525.5293 -154913.4153 299.8629 62.2453 92.5973 562615.9194 2.5753 2.5463 LDB: ============= START OF LOAD BALANCING ============== 17020.6 LDB: ============== END OF LOAD BALANCING =============== 17020.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17020.6 LDB: ============= START OF LOAD BALANCING ============== 17020.9 LDB: Largest compute 5838 load 0.018947 is 15.8% of average load 0.119607 LDB: Average compute 0.001343 is 1.1% of average load 0.119607 LDB: TIME 17020.9 LOAD: AVG 0.119607 MAX 0.16171 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 210.105 MB LDB: TIME 17020.9 LOAD: AVG 0.119607 MAX 0.16171 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.176 MB LDB: TIME 17020.9 LOAD: AVG 0.119607 MAX 0.16171 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.176 MB LDB: ============== END OF LOAD BALANCING =============== 17020.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17020.9 PRESSURE: 6505000 60.4916 34.874 1.72991 34.8734 -53.9456 -65.7755 1.72928 -65.776 397.625 GPRESSURE: 6505000 85.9003 -27.1485 26.2631 102.663 18.7919 -158.702 -9.54119 -20.3888 385.056 PRESSAVG: 6505000 -21.1502 46.8367 -8.38736 46.8366 30.9317 13.9485 -8.38738 13.9485 -4.45323 GPRESSAVG: 6505000 -21.2252 46.6794 -8.27817 46.924 31.0803 13.5451 -8.16826 14.1967 -4.48935 TIMING: 6505000 CPU: 17019.3, 0.00258033/step Wall: 17019.3, 0.00258033/step, 2.50507 hours remaining, 208.125000 MB of memory in use. ENERGY: 6505000 629.4504 1770.6284 1694.9390 103.5474 -212520.3461 18462.5663 0.0000 0.0000 34640.1493 -155219.0655 300.4173 -189859.2148 -155132.8454 299.9529 134.7237 163.2493 560863.5835 1.7761 1.7886 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6505000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6505000 WRITING COORDINATES TO RESTART FILE AT STEP 6505000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6505000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6506000 -118.347 -130.095 27.5981 -130.093 -63.4141 80.3118 27.5982 80.3128 -313.908 GPRESSURE: 6506000 -0.388924 -80.0503 13.0561 -144.825 -122.695 110.222 101.642 98.448 -280.81 PRESSAVG: 6506000 46.621 16.2523 9.91725 16.2523 -37.3273 -8.50404 9.91726 -8.50406 4.7442 GPRESSAVG: 6506000 46.9485 16.4889 9.78229 16.0315 -37.326 -7.92503 10.128 -8.15197 4.47329 TIMING: 6506000 CPU: 17021.9, 0.00263432/step Wall: 17021.9, 0.00263432/step, 2.55676 hours remaining, 208.769531 MB of memory in use. ENERGY: 6506000 613.0694 1754.0433 1724.0933 103.6089 -212041.7515 17978.6539 0.0000 0.0000 34756.6374 -155111.6453 301.4276 -189868.2827 -155017.9719 298.9443 -165.2231 -134.6313 563181.1241 4.6793 4.6986 PRESSURE: 6507000 102.528 -212.568 -36.989 -212.568 -244.331 -163.74 -36.9897 -163.74 -46.8719 GPRESSURE: 6507000 138.116 -151.253 -54.641 -202.391 -189.753 -143.422 -46.3564 -111.21 -37.3662 PRESSAVG: 6507000 42.5303 -4.13873 -9.99311 -4.13873 -34.5264 -7.23496 -9.99308 -7.235 5.35987 GPRESSAVG: 6507000 42.0106 -3.6694 -9.37523 -4.60865 -34.4328 -7.73663 -10.0375 -7.27906 5.41388 TIMING: 6507000 CPU: 17024.5, 0.00257187/step Wall: 17024.5, 0.00257187/step, 2.49543 hours remaining, 208.769531 MB of memory in use. ENERGY: 6507000 605.2617 1763.1857 1727.0753 112.2540 -211845.8585 18209.4345 0.0000 0.0000 34425.3785 -155003.2689 298.5547 -189428.6474 -154908.0455 300.3503 -62.8917 -29.6678 561688.6627 4.4546 4.3305 PRESSURE: 6508000 -28.0304 58.3554 -45.0112 58.3567 -168.608 -42.0287 -45.0105 -42.0286 -389.548 GPRESSURE: 6508000 34.1024 27.139 19.105 93.7043 -123.239 -20.9374 -26.6218 -46.7894 -405.996 PRESSAVG: 6508000 25.2274 -1.95796 -13.363 -1.95798 3.89542 4.95344 -13.363 4.95341 -18.672 GPRESSAVG: 6508000 25.3386 -2.314 -13.3667 -1.68329 3.89478 5.37709 -13.8103 4.55462 -18.6547 TIMING: 6508000 CPU: 17027.1, 0.00257389/step Wall: 17027.1, 0.00257389/step, 2.49668 hours remaining, 208.769531 MB of memory in use. ENERGY: 6508000 578.0930 1774.3264 1730.4050 99.3103 -211879.9322 18049.4616 0.0000 0.0000 34454.3993 -155193.9366 298.8064 -189648.3359 -155094.4947 299.7292 -195.3957 -165.0443 561994.6655 3.4836 3.5262 LDB: ============= START OF LOAD BALANCING ============== 17031 LDB: ============== END OF LOAD BALANCING =============== 17031 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17031 LDB: ============= START OF LOAD BALANCING ============== 17031.3 LDB: Largest compute 5837 load 0.020372 is 17.0% of average load 0.119513 LDB: Average compute 0.001349 is 1.1% of average load 0.119513 LDB: TIME 17031.3 LOAD: AVG 0.119513 MAX 0.162189 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.273 MB LDB: TIME 17031.3 LOAD: AVG 0.119513 MAX 0.162189 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.277 MB LDB: TIME 17031.3 LOAD: AVG 0.119513 MAX 0.162189 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.277 MB LDB: ============== END OF LOAD BALANCING =============== 17031.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17031.3 PRESSURE: 6509000 -47.8116 -52.0081 246.093 -52.0066 19.6842 138.974 246.093 138.973 -45.4385 GPRESSURE: 6509000 -18.2728 -5.69878 212.08 -126.935 62.6104 81.1748 245.566 146.219 -23.5658 PRESSAVG: 6509000 44.7193 10.9085 0.399611 10.9085 -6.43962 16.4162 0.399618 16.4163 -20.6683 GPRESSAVG: 6509000 44.6882 10.9695 -0.1381 10.7954 -6.37681 15.771 1.11406 17.021 -20.5129 TIMING: 6509000 CPU: 17029.7, 0.00258043/step Wall: 17029.7, 0.00258043/step, 2.50231 hours remaining, 209.519531 MB of memory in use. ENERGY: 6509000 631.6471 1779.2540 1723.7133 89.6913 -212730.8420 18424.8790 0.0000 0.0000 34490.9296 -155590.7277 299.1232 -190081.6573 -155501.7078 299.4620 -24.5220 6.9239 561449.6594 5.8704 5.9329 PRESSURE: 6510000 -258.738 82.6328 -184.148 82.633 -134.46 21.9543 -184.148 21.9541 45.1355 GPRESSURE: 6510000 -219.416 15.9576 -149.206 85.1417 -99.6759 32.0344 -160.565 41.5457 63.8127 PRESSAVG: 6510000 -24.8778 14.4969 31.1967 14.4969 0.596873 30.4345 31.1967 30.4345 4.53338 GPRESSAVG: 6510000 -24.6555 14.3933 31.3732 14.7348 0.395242 31.2327 30.7985 29.8247 4.73227 TIMING: 6510000 CPU: 17032.2, 0.00256834/step Wall: 17032.2, 0.00256834/step, 2.48987 hours remaining, 210.031250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6510000 592.0645 1762.7624 1743.6319 105.8651 -212457.3246 18018.6088 0.0000 0.0000 34345.2166 -155889.1753 297.8595 -190234.3919 -155789.1444 298.1333 -116.0208 -85.0930 561035.3496 -6.5825 -6.5093 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6510000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6510000 WRITING COORDINATES TO RESTART FILE AT STEP 6510000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6510000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6511000 -13.3999 -173.953 62.9128 -173.954 61.5512 54.0852 62.9122 54.0847 126.785 GPRESSURE: 6511000 60.3193 -118.546 94.0506 -147.572 87.2015 104.533 69.709 62.7776 127.922 PRESSAVG: 6511000 17.1568 23.2531 44.8758 23.2531 -40.5367 7.36433 44.8758 7.36438 28.9108 GPRESSAVG: 6511000 16.9742 23.7011 44.7135 22.8491 -40.3661 6.85231 44.9686 7.80801 29.0475 TIMING: 6511000 CPU: 17034.8, 0.00261018/step Wall: 17034.8, 0.00261018/step, 2.5297 hours remaining, 210.031250 MB of memory in use. ENERGY: 6511000 595.2435 1779.0147 1704.0664 106.0266 -212714.2739 18441.1811 0.0000 0.0000 34345.6092 -155743.1324 297.8629 -190088.7416 -155653.3747 298.3355 58.3120 91.8144 559840.0801 1.8436 1.8852 PRESSURE: 6512000 51.8459 -110.959 -158.252 -110.958 -261.862 -92.4391 -158.252 -92.4369 56.8901 GPRESSURE: 6512000 50.5703 -180.125 -133.975 -22.8204 -173.359 -88.6438 -217.292 -106.042 70.2955 PRESSAVG: 6512000 -10.4903 -3.84222 -7.35501 -3.84218 8.41297 6.21211 -7.35498 6.21213 16.8403 GPRESSAVG: 6512000 -10.6481 -4.28935 -6.98549 -3.69815 8.59456 6.20862 -7.12407 5.97959 16.779 TIMING: 6512000 CPU: 17037.4, 0.00256804/step Wall: 17037.4, 0.00256804/step, 2.48814 hours remaining, 210.031250 MB of memory in use. ENERGY: 6512000 600.4365 1777.2127 1729.2408 85.1313 -212579.3113 18144.6029 0.0000 0.0000 34705.3337 -155537.3533 300.9827 -190242.6871 -155443.4573 298.5337 -51.0420 -17.4977 560242.5866 4.9210 4.9085 LDB: ============= START OF LOAD BALANCING ============== 17041.3 LDB: ============== END OF LOAD BALANCING =============== 17041.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17041.3 LDB: ============= START OF LOAD BALANCING ============== 17041.6 LDB: Largest compute 5837 load 0.019077 is 16.0% of average load 0.119567 LDB: Average compute 0.001344 is 1.1% of average load 0.119567 LDB: TIME 17041.6 LOAD: AVG 0.119567 MAX 0.162127 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 210.754 MB LDB: TIME 17041.6 LOAD: AVG 0.119567 MAX 0.162127 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.941 MB LDB: TIME 17041.6 LOAD: AVG 0.119567 MAX 0.162127 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.941 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17041.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17041.6 PRESSURE: 6513000 -11.9425 -107.449 -225.672 -107.449 69.5105 -181.969 -225.672 -181.968 -78.9479 GPRESSURE: 6513000 16.2708 -194.05 -171.22 5.47363 70.2403 -143.525 -316.46 -218.576 -18.4993 PRESSAVG: 6513000 13.9289 -38.236 -14.7694 -38.2359 6.51358 2.29364 -14.7695 2.29361 -24.3088 GPRESSAVG: 6513000 14.1884 -38.308 -15.3149 -38.2103 6.56694 2.44915 -14.8659 2.15607 -24.7731 TIMING: 6513000 CPU: 17040, 0.00257852/step Wall: 17040, 0.00257852/step, 2.49758 hours remaining, 207.664062 MB of memory in use. ENERGY: 6513000 585.3904 1788.6729 1729.9024 98.4226 -212810.1021 18389.1280 0.0000 0.0000 34501.3119 -155717.2740 299.2133 -190218.5859 -155626.5140 298.5970 -7.1266 22.6706 562757.0380 -1.2888 -1.3393 PRESSURE: 6514000 -28.9302 23.6685 90.2997 23.6689 -109.427 -49.8731 90.2996 -49.8728 -98.1744 GPRESSURE: 6514000 -17.6389 25.9109 97.5194 -1.41323 -78.004 3.31449 110.599 -99.8163 -46.025 PRESSAVG: 6514000 2.634 12.0779 -29.8788 12.0779 -12.1434 -2.44333 -29.8788 -2.44332 22.3783 GPRESSAVG: 6514000 2.39115 12.3288 -29.819 12.1691 -12.1422 -2.27028 -29.7882 -2.29349 22.8551 TIMING: 6514000 CPU: 17042.6, 0.00256559/step Wall: 17042.6, 0.00256559/step, 2.48435 hours remaining, 207.664062 MB of memory in use. ENERGY: 6514000 601.8969 1772.1988 1738.2706 105.7222 -212131.8127 18001.3992 0.0000 0.0000 34396.5848 -155515.7402 298.3050 -189912.3250 -155430.3505 299.1672 -78.8439 -47.2227 560603.1833 4.2896 4.3680 PRESSURE: 6515000 132.881 -15.3583 30.4375 -15.3573 94.1006 -80.3709 30.4375 -80.3711 109.063 GPRESSURE: 6515000 196.6 -46.6691 30.7988 -45.2016 129.374 -112.917 0.196501 -90.4278 109.43 PRESSAVG: 6515000 -9.43944 -3.34582 11.0297 -3.3458 18.4619 -6.56275 11.0297 -6.56272 -6.7785 GPRESSAVG: 6515000 -8.92471 -3.26448 11.1473 -3.68642 18.0284 -6.80354 11.1299 -6.84838 -6.94522 TIMING: 6515000 CPU: 17045.1, 0.00257001/step Wall: 17045.1, 0.00257001/step, 2.48791 hours remaining, 207.664062 MB of memory in use. ENERGY: 6515000 583.2361 1777.9125 1708.6083 94.8566 -212708.7578 18420.5747 0.0000 0.0000 34440.6881 -155682.8816 298.6875 -190123.5697 -155592.7502 298.8362 112.0149 145.1348 562010.8015 0.7480 0.7195 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6515000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6515000 WRITING COORDINATES TO RESTART FILE AT STEP 6515000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6515000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6516000 -262.526 -5.1771 66.2301 -5.17721 -57.005 1.76408 66.2285 1.76401 -236.467 GPRESSURE: 6516000 -238.465 44.8069 -70.8491 -42.6909 -26.9446 -11.1797 157.929 0.685337 -193.019 PRESSAVG: 6516000 22.8325 -25.2441 13.7471 -25.2441 0.431963 -10.2512 13.7471 -10.2512 -16.5686 GPRESSAVG: 6516000 22.7366 -24.8084 13.4342 -25.2362 0.640539 -10.0053 13.6321 -9.82857 -16.7156 TIMING: 6516000 CPU: 17048, 0.00285778/step Wall: 17048, 0.00285778/step, 2.7657 hours remaining, 207.664062 MB of memory in use. ENERGY: 6516000 609.6481 1765.4090 1708.0977 105.1022 -212414.2364 18147.1284 0.0000 0.0000 34431.5120 -155647.3391 298.6079 -190078.8511 -155551.7146 298.3349 -185.3327 -152.8098 563229.3473 2.2320 2.2205 LDB: ============= START OF LOAD BALANCING ============== 17051.9 LDB: ============== END OF LOAD BALANCING =============== 17051.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17051.9 LDB: ============= START OF LOAD BALANCING ============== 17052.2 LDB: Largest compute 5837 load 0.019241 is 16.1% of average load 0.119666 LDB: Average compute 0.001343 is 1.1% of average load 0.119666 LDB: TIME 17052.2 LOAD: AVG 0.119666 MAX 0.161037 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.625 MB LDB: TIME 17052.2 LOAD: AVG 0.119666 MAX 0.161037 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.695 MB LDB: TIME 17052.2 LOAD: AVG 0.119666 MAX 0.161037 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.695 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17052.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17052.2 PRESSURE: 6517000 64.5633 -60.8715 -30.2824 -60.8705 -14.096 -8.99819 -30.2833 -8.99699 -70.8016 GPRESSURE: 6517000 116.688 -37.5245 -48.9605 -34.8755 -4.90803 -94.0373 -70.393 -2.82195 -35.008 PRESSAVG: 6517000 30.8384 -22.2022 3.79103 -22.2022 -14.7715 -9.59777 3.79101 -9.59771 2.26278 GPRESSAVG: 6517000 30.5768 -22.4518 4.57247 -22.0291 -14.9319 -10.0902 3.89463 -9.78272 2.75699 TIMING: 6517000 CPU: 17050.6, 0.00257789/step Wall: 17050.6, 0.00257789/step, 2.49411 hours remaining, 207.300781 MB of memory in use. ENERGY: 6517000 568.0193 1817.4523 1699.1644 111.9732 -212448.4597 18408.6499 0.0000 0.0000 34484.3198 -155358.8808 299.0659 -189843.2006 -155268.3818 298.6494 -6.7781 25.5906 562793.3625 6.1099 6.1340 PRESSURE: 6518000 -134.417 -48.6089 -64.6703 -48.6093 68.5634 234.643 -64.6712 234.644 94.619 GPRESSURE: 6518000 -111.27 -34.8141 -36.5409 -69.3648 127.742 182.131 -140.774 284.078 114.875 PRESSAVG: 6518000 11.2518 -2.55146 11.2598 -2.5514 13.4473 6.17685 11.2598 6.17687 -5.74687 GPRESSAVG: 6518000 11.637 -2.56739 10.8007 -2.53767 13.4291 6.22562 11.4017 5.80183 -6.10781 TIMING: 6518000 CPU: 17053.1, 0.00256848/step Wall: 17053.1, 0.00256848/step, 2.48429 hours remaining, 207.542969 MB of memory in use. ENERGY: 6518000 618.2559 1783.5350 1720.9137 106.6610 -212531.6266 18136.7376 0.0000 0.0000 34541.9587 -155623.5647 299.5658 -190165.5234 -155523.8236 299.4724 9.5884 43.7821 560078.6484 6.3174 6.3194 PRESSURE: 6519000 -65.1153 64.8869 157.391 64.8885 -19.2653 -80.4576 157.391 -80.4579 38.0295 GPRESSURE: 6519000 -34.2641 62.3915 146.96 75.5186 80.128 -118.886 100.392 -8.76524 2.96883 PRESSAVG: 6519000 18.932 33.0498 11.603 33.0498 -20.7167 12.9386 11.603 12.9386 11.2636 GPRESSAVG: 6519000 18.603 33.0385 11.6924 33.0965 -20.7548 13.1493 11.4091 13.3829 11.3295 TIMING: 6519000 CPU: 17055.7, 0.00256336/step Wall: 17055.7, 0.00256336/step, 2.47863 hours remaining, 207.542969 MB of memory in use. ENERGY: 6519000 603.3512 1776.4637 1716.3402 99.0704 -212619.6537 18275.2411 0.0000 0.0000 34446.6822 -155702.5049 298.7395 -190149.1871 -155606.5348 298.8250 -15.4504 16.2776 562752.7364 3.1596 3.0593 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6520000 WRITING COORDINATES TO RESTART FILE AT STEP 6520000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6520000 -87.0763 -21.7282 -7.88872 -21.7296 -173.377 94.021 -7.88989 94.0206 -119.067 GPRESSURE: 6520000 -102.141 -34.7651 122.944 26.4473 -129.299 -11.7938 -87.0135 121.067 -62.7181 PRESSAVG: 6520000 19.9697 2.46281 9.7491 2.46284 19.2828 -11.0287 9.74912 -11.0287 -28.4338 GPRESSAVG: 6520000 20.2925 2.40367 10.2711 2.3464 19.0826 -11.358 10.051 -11.4882 -28.6589 TIMING: 6520000 CPU: 17058.3, 0.00262394/step Wall: 17058.3, 0.00262394/step, 2.53647 hours remaining, 207.542969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6520000 598.4252 1781.9531 1709.4911 100.6197 -212040.0584 18144.2950 0.0000 0.0000 34230.8899 -155474.3845 296.8680 -189705.2744 -155380.9867 299.0264 -126.5069 -98.0528 564228.0112 3.6062 3.5721 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6520000 WRITING VELOCITIES TO RESTART FILE AT STEP 6520000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 17062.3 LDB: ============== END OF LOAD BALANCING =============== 17062.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17062.3 LDB: ============= START OF LOAD BALANCING ============== 17062.5 LDB: Largest compute 5837 load 0.020363 is 17.0% of average load 0.119611 LDB: Average compute 0.001350 is 1.1% of average load 0.119611 LDB: TIME 17062.5 LOAD: AVG 0.119611 MAX 0.161721 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.613 MB LDB: TIME 17062.5 LOAD: AVG 0.119611 MAX 0.161721 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.684 MB LDB: TIME 17062.5 LOAD: AVG 0.119611 MAX 0.161721 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.684 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17062.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17062.5 PRESSURE: 6521000 280.928 55.5805 84.5451 55.5799 -99.0518 -44.3179 84.5459 -44.3179 50.1375 GPRESSURE: 6521000 285.941 17.0094 197.653 13.4895 -62.2546 -3.41171 27.3417 -47.6373 100.858 PRESSAVG: 6521000 -0.0738246 8.65599 -2.31047 8.65596 4.67826 -8.07113 -2.31049 -8.07112 25.147 GPRESSAVG: 6521000 0.000298321 8.80454 -2.60059 8.72818 4.57032 -8.24198 -2.53847 -7.50551 25.2178 TIMING: 6521000 CPU: 17060.9, 0.00259112/step Wall: 17060.9, 0.00259112/step, 2.50403 hours remaining, 209.726562 MB of memory in use. ENERGY: 6521000 601.1806 1732.9004 1725.9238 109.7404 -212823.5990 18510.1071 0.0000 0.0000 34539.5446 -155604.2021 299.5448 -190143.7468 -155512.0616 298.5908 77.3381 108.1814 561550.1024 9.9172 9.9295 PRESSURE: 6522000 95.3171 102.952 118.31 102.954 46.4403 144.152 118.311 144.151 127.201 GPRESSURE: 6522000 147.608 89.7488 101.712 104.178 54.5589 74.4036 45.7058 192.011 157.669 PRESSAVG: 6522000 5.23218 -9.04032 -2.81135 -9.04032 17.0486 -12.719 -2.8113 -12.719 -6.19663 GPRESSAVG: 6522000 5.09848 -9.05846 -3.18354 -8.99927 17.0474 -12.5167 -2.46137 -12.9145 -6.03347 TIMING: 6522000 CPU: 17063.5, 0.0025715/step Wall: 17063.5, 0.0025715/step, 2.48436 hours remaining, 209.726562 MB of memory in use. ENERGY: 6522000 600.9140 1787.9515 1696.8662 95.7744 -212440.3651 18383.8687 0.0000 0.0000 34643.9789 -155231.0114 300.4506 -189874.9903 -155135.4654 298.8276 89.6527 119.9451 561561.8579 5.3614 5.3708 PRESSURE: 6523000 -219.867 119.723 -31.7248 119.724 -193.776 219.176 -31.7244 219.176 -318.918 GPRESSURE: 6523000 -175.351 92.6282 -107.942 239.75 -220.387 104.908 8.19916 240.616 -234.515 PRESSAVG: 6523000 13.8074 16.8203 -6.20942 16.8202 -13.0242 19.9344 -6.20942 19.9345 10.4848 GPRESSAVG: 6523000 13.679 16.5466 -5.74886 16.917 -13.0572 19.6797 -6.30097 20.0686 10.4585 TIMING: 6523000 CPU: 17066, 0.00256424/step Wall: 17066, 0.00256424/step, 2.47663 hours remaining, 209.726562 MB of memory in use. ENERGY: 6523000 619.4979 1756.7872 1739.6109 89.7897 -211470.7337 17603.0560 0.0000 0.0000 34533.3368 -155128.6553 299.4910 -189661.9920 -155038.0908 299.4790 -244.1869 -210.0842 562680.4143 3.7560 3.6934 PRESSURE: 6524000 285.297 178.784 51.3778 178.785 59.9111 -44.4257 51.3785 -44.4237 -125.999 GPRESSURE: 6524000 255.151 126.647 74.0819 180.18 109.107 -59.921 34.7539 -86.1785 -57.3956 PRESSAVG: 6524000 -3.56476 9.36246 -2.73857 9.36249 16.3628 30.6934 -2.73861 30.6934 -16.6876 GPRESSAVG: 6524000 -3.44859 9.79239 -2.72551 9.38413 16.3301 30.5456 -2.78777 30.5567 -16.5278 TIMING: 6524000 CPU: 17068.6, 0.00256405/step Wall: 17068.6, 0.00256405/step, 2.47574 hours remaining, 209.726562 MB of memory in use. ENERGY: 6524000 593.7026 1824.6401 1758.0744 104.6631 -212539.0611 18370.2867 0.0000 0.0000 34216.4647 -155671.2294 296.7429 -189887.6942 -155581.3003 298.7419 73.0697 102.2874 561545.1902 -1.2965 -1.2154 LDB: ============= START OF LOAD BALANCING ============== 17072.5 LDB: ============== END OF LOAD BALANCING =============== 17072.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17072.5 LDB: ============= START OF LOAD BALANCING ============== 17072.8 LDB: Largest compute 5837 load 0.020045 is 16.8% of average load 0.119628 LDB: Average compute 0.001347 is 1.1% of average load 0.119628 LDB: TIME 17072.8 LOAD: AVG 0.119628 MAX 0.161241 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.355 MB LDB: TIME 17072.8 LOAD: AVG 0.119628 MAX 0.161241 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.598 MB LDB: TIME 17072.8 LOAD: AVG 0.119628 MAX 0.161241 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.598 MB LDB: ============== END OF LOAD BALANCING =============== 17072.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17072.8 PRESSURE: 6525000 94.38 -62.843 54.8279 -62.8438 36.2837 -168.716 54.8277 -168.715 74.1166 GPRESSURE: 6525000 119.237 -88.2316 60.6276 -68.0421 87.1139 -174.307 144.852 -114.066 110.669 PRESSAVG: 6525000 -39.0416 26.65 17.0824 26.65 43.4267 -18.1625 17.0824 -18.1625 10.3386 GPRESSAVG: 6525000 -39.0696 26.5921 16.8994 26.2716 43.4214 -17.6552 17.0459 -18.2233 10.3291 TIMING: 6525000 CPU: 17071.2, 0.00258363/step Wall: 17071.2, 0.00258363/step, 2.49392 hours remaining, 209.015625 MB of memory in use. ENERGY: 6525000 576.2890 1777.9902 1699.5693 116.6095 -212693.8542 18364.6938 0.0000 0.0000 34326.2873 -155832.4151 297.6954 -190158.7025 -155735.8538 299.0687 68.2601 105.6733 560828.7704 4.9079 4.8936 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6525000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6525000 WRITING COORDINATES TO RESTART FILE AT STEP 6525000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6525000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6526000 -224.491 103.239 142.323 103.239 -44.425 -24.6348 142.323 -24.6354 -248.658 GPRESSURE: 6526000 -126.877 94.3549 192.149 136.194 -7.53051 -59.5886 111.684 -32.244 -283.732 PRESSAVG: 6526000 -3.81457 20.1669 2.26881 20.1669 -2.81724 -19.6961 2.26886 -19.6962 13.8042 GPRESSAVG: 6526000 -3.68899 19.8739 2.74897 20.7274 -2.63843 -20.3622 2.57467 -19.2431 13.5206 TIMING: 6526000 CPU: 17073.8, 0.00261677/step Wall: 17073.8, 0.00261677/step, 2.52518 hours remaining, 209.085938 MB of memory in use. ENERGY: 6526000 627.1471 1777.9694 1718.3624 97.7973 -212489.2540 18188.2722 0.0000 0.0000 34497.3205 -155582.3852 299.1787 -190079.7057 -155491.8308 298.7772 -172.5246 -139.3798 562295.7165 2.3908 2.3977 PRESSURE: 6527000 -147.813 -53.0358 70.6216 -53.0363 -134.822 197.472 70.6224 197.473 112.671 GPRESSURE: 6527000 -75.1233 49.844 65.8315 -14.0857 -121.944 110.889 99.0029 246.882 127.95 PRESSAVG: 6527000 -37.584 -12.0253 -16.9228 -12.0253 -4.81218 0.889871 -16.9228 0.889876 32.0083 GPRESSAVG: 6527000 -37.7036 -11.7382 -17.3363 -12.5403 -4.9641 0.982625 -16.7105 0.801728 32.1575 TIMING: 6527000 CPU: 17076.4, 0.00256675/step Wall: 17076.4, 0.00256675/step, 2.4762 hours remaining, 209.105469 MB of memory in use. ENERGY: 6527000 624.0169 1803.1986 1717.9527 88.1287 -212325.1737 18345.7501 0.0000 0.0000 34529.1768 -155216.9500 299.4549 -189746.1268 -155127.0497 299.2204 -56.6546 -23.0390 562909.0959 -3.4626 -3.5034 PRESSURE: 6528000 102.906 64.5761 -51.2442 64.5778 -95.673 36.327 -51.2436 36.3275 84.7489 GPRESSURE: 6528000 111.582 -35.0656 -55.4942 25.135 -39.0575 106.031 -69.1462 -71.2137 134.659 PRESSAVG: 6528000 2.73787 -0.536026 -31.5741 -0.536021 -22.1575 -2.37711 -31.574 -2.37715 9.48415 GPRESSAVG: 6528000 2.81222 -1.17295 -31.373 -0.532906 -22.3693 -2.26779 -31.8035 -2.08297 9.69226 TIMING: 6528000 CPU: 17078.9, 0.00257091/step Wall: 17078.9, 0.00257091/step, 2.4795 hours remaining, 209.105469 MB of memory in use. ENERGY: 6528000 569.1765 1761.1197 1695.9087 117.0734 -212258.2575 18197.9893 0.0000 0.0000 34732.8836 -155184.1062 301.2216 -189916.9898 -155092.3101 299.4742 30.6606 69.0614 561557.0998 -3.3118 -3.2883 LDB: ============= START OF LOAD BALANCING ============== 17082.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 17082.9 LDB: =============== DONE WITH MIGRATION ================ 17082.9 LDB: ============= START OF LOAD BALANCING ============== 17083.1 LDB: Largest compute 5786 load 0.020277 is 17.0% of average load 0.119598 LDB: Average compute 0.001351 is 1.1% of average load 0.119598 LDB: TIME 17083.1 LOAD: AVG 0.119598 MAX 0.161322 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.559 MB LDB: TIME 17083.1 LOAD: AVG 0.119598 MAX 0.161322 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.562 MB LDB: TIME 17083.1 LOAD: AVG 0.119598 MAX 0.161322 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.562 MB LDB: ============== END OF LOAD BALANCING =============== 17083.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17083.1 PRESSURE: 6529000 -163.379 17.0802 -105.862 17.0803 0.728392 64.1146 -105.862 64.1149 -206.931 GPRESSURE: 6529000 -187.136 -59.0306 -103.793 -9.34781 109.399 27.474 -134.002 -19.4168 -192.841 PRESSAVG: 6529000 14.831 2.92814 -23.9676 2.92814 -26.2355 4.787 -23.9676 4.78696 6.69326 GPRESSAVG: 6529000 15.0369 3.1918 -23.5939 3.49121 -26.3649 4.96644 -24.2848 4.35784 6.48328 TIMING: 6529000 CPU: 17081.5, 0.00258656/step Wall: 17081.5, 0.00258656/step, 2.49388 hours remaining, 207.816406 MB of memory in use. ENERGY: 6529000 602.8009 1781.2040 1728.7484 105.5939 -212221.9465 18146.2687 0.0000 0.0000 34379.5188 -155477.8118 298.1570 -189857.3306 -155381.1279 299.0917 -123.1938 -90.1930 563825.6593 -1.5704 -1.6149 PRESSURE: 6530000 75.608 -56.0195 90.965 -56.0203 -156.261 33.7418 90.9656 33.7413 -115.892 GPRESSURE: 6530000 94.4392 -16.0346 98.0422 0.707553 -96.0973 20.6349 91.0996 21.2186 -83.5672 PRESSAVG: 6530000 -27.5659 -9.67405 1.33526 -9.67407 -2.66088 10.6997 1.33528 10.6997 21.2727 GPRESSAVG: 6530000 -27.7165 -9.32242 1.02907 -9.82049 -2.68451 10.5624 1.48088 11.1572 21.2358 TIMING: 6530000 CPU: 17084.1, 0.00257075/step Wall: 17084.1, 0.00257075/step, 2.47791 hours remaining, 207.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6530000 581.5527 1753.3290 1700.2552 99.5093 -211719.1329 18033.8010 0.0000 0.0000 34391.4017 -155159.2839 298.2601 -189550.6857 -155069.0645 298.8457 -65.5150 -28.4084 562819.9684 -2.9847 -3.0551 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6530000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6530000 WRITING COORDINATES TO RESTART FILE AT STEP 6530000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6530000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6531000 182.583 46.2708 163.205 46.2698 -189.311 152.61 163.205 152.611 22.4322 GPRESSURE: 6531000 199.658 69.9611 101.343 -7.9047 -140.264 197.72 227.809 39.8775 57.7231 PRESSAVG: 6531000 -20.3163 -11.6624 54.5707 -11.6624 33.1745 -17.8054 54.5707 -17.8054 1.90176 GPRESSAVG: 6531000 -20.3768 -11.8251 54.4601 -12.0735 32.7556 -18.0223 54.6266 -18.015 2.11487 TIMING: 6531000 CPU: 17086.7, 0.00259166/step Wall: 17086.7, 0.00259166/step, 2.49735 hours remaining, 207.835938 MB of memory in use. ENERGY: 6531000 612.0686 1702.4286 1723.6952 101.7059 -212373.5764 18332.6156 0.0000 0.0000 34490.4409 -155410.6216 299.1190 -189901.0625 -155316.6933 299.6094 5.2349 39.0389 562899.8935 4.9200 4.8312 PRESSURE: 6532000 -90.7678 56.493 167.656 56.4931 92.737 -92.9653 167.657 -92.9664 -16.4593 GPRESSURE: 6532000 -16.9825 115.478 195.583 18.6894 94.8379 -66.1412 202.566 -97.5776 -1.44775 PRESSAVG: 6532000 -22.0482 12.1956 2.23766 12.1956 2.13208 -27.0393 2.23763 -27.0393 15.707 GPRESSAVG: 6532000 -22.1032 12.1461 2.39606 12.4324 2.10912 -26.8937 1.87551 -26.7544 15.5577 TIMING: 6532000 CPU: 17089.3, 0.00257448/step Wall: 17089.3, 0.00257448/step, 2.48009 hours remaining, 207.835938 MB of memory in use. ENERGY: 6532000 587.3064 1813.2587 1708.0109 97.1580 -212328.1942 18309.8589 0.0000 0.0000 34463.2468 -155349.3546 298.8831 -189812.6013 -155258.3822 298.7132 -4.8300 25.4692 563521.4294 -1.4030 -1.4788 LDB: ============= START OF LOAD BALANCING ============== 17093.2 LDB: ============== END OF LOAD BALANCING =============== 17093.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17093.2 LDB: ============= START OF LOAD BALANCING ============== 17093.5 LDB: Largest compute 5795 load 0.021210 is 17.7% of average load 0.119600 LDB: Average compute 0.001347 is 1.1% of average load 0.119600 LDB: TIME 17093.5 LOAD: AVG 0.1196 MAX 0.162846 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 210.68 MB LDB: TIME 17093.5 LOAD: AVG 0.1196 MAX 0.162846 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.828 MB LDB: TIME 17093.5 LOAD: AVG 0.1196 MAX 0.162846 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.828 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17093.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17093.5 PRESSURE: 6533000 -367.419 92.016 -44.5111 92.0161 119.072 63.5309 -44.5115 63.5286 -222.897 GPRESSURE: 6533000 -371.605 36.7915 -147.508 37.2037 159.003 113.606 16.3694 4.47062 -170.128 PRESSAVG: 6533000 15.7724 -23.0721 -7.26537 -23.072 -14.3572 15.3146 -7.26536 15.3145 -4.04988 GPRESSAVG: 6533000 15.5976 -23.2017 -7.1891 -23.0104 -14.0409 15.0045 -7.1094 15.308 -4.25337 TIMING: 6533000 CPU: 17091.9, 0.00258198/step Wall: 17091.9, 0.00258198/step, 2.48659 hours remaining, 207.910156 MB of memory in use. ENERGY: 6533000 622.4423 1829.0114 1715.1408 111.0513 -212230.9536 18108.8824 0.0000 0.0000 34518.2399 -155326.1856 299.3601 -189844.4255 -155225.4198 299.0676 -157.0810 -127.5767 562908.2609 -0.8782 -0.8989 PRESSURE: 6534000 18.8109 -89.155 102.914 -89.1556 10.4301 -28.3838 102.914 -28.385 41.8275 GPRESSURE: 6534000 55.6119 -122.177 71.5562 -31.0744 38.0333 -23.8765 72.295 -10.0961 94.9164 PRESSAVG: 6534000 27.6523 -9.60771 30.505 -9.60772 -6.89972 -23.2087 30.505 -23.2087 3.28412 GPRESSAVG: 6534000 27.5629 -9.54551 30.3205 -9.70151 -7.08085 -23.0839 30.7203 -23.2598 3.51485 TIMING: 6534000 CPU: 17094.4, 0.00256236/step Wall: 17094.4, 0.00256236/step, 2.46698 hours remaining, 207.910156 MB of memory in use. ENERGY: 6534000 586.3608 1813.5576 1719.0908 112.1547 -212335.3737 18314.0779 0.0000 0.0000 34540.4029 -155249.7289 299.5523 -189790.1318 -155155.7317 299.4473 23.6895 62.8539 562840.3705 8.0122 7.9990 PRESSURE: 6535000 -145.42 51.5007 -54.8352 51.501 -240.612 -67.268 -54.8361 -67.2689 -134.282 GPRESSURE: 6535000 -112.661 -23.2469 -42.4325 84.1231 -239.556 -49.0273 -38.2722 -142.76 -74.713 PRESSAVG: 6535000 25.1208 2.5669 16.2438 2.56688 -6.25926 -3.71693 16.2438 -3.71691 -21.3891 GPRESSAVG: 6535000 25.3002 2.68106 16.2037 2.5844 -6.26163 -3.78256 16.5197 -3.71625 -21.5359 TIMING: 6535000 CPU: 17097, 0.00256992/step Wall: 17097, 0.00256992/step, 2.47355 hours remaining, 207.910156 MB of memory in use. ENERGY: 6535000 611.8123 1822.5872 1686.6449 98.5280 -212061.1274 18032.4750 0.0000 0.0000 34354.2242 -155454.8559 297.9376 -189809.0801 -155363.6756 299.5553 -173.4379 -142.3098 562150.5238 -0.8425 -0.8324 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6535000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6535000 WRITING COORDINATES TO RESTART FILE AT STEP 6535000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6535000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6536000 41.6583 -105.196 -3.55181 -105.196 31.4256 -5.44722 -3.55154 -5.44676 -101.166 GPRESSURE: 6536000 98.5422 -41.8076 -9.6547 -122.694 108.03 67.1994 45.0313 -96.3847 -129.928 PRESSAVG: 6536000 6.79383 26.4356 -2.39899 26.4356 11.2382 -10.3829 -2.39899 -10.383 5.47629 GPRESSAVG: 6536000 6.93665 26.1737 -2.16089 26.5277 11.1786 -9.74884 -2.50032 -10.63 5.50413 TIMING: 6536000 CPU: 17099.6, 0.00262251/step Wall: 17099.6, 0.00262251/step, 2.52344 hours remaining, 207.910156 MB of memory in use. ENERGY: 6536000 623.6193 1774.4250 1712.4422 110.7219 -212080.0009 18108.0952 0.0000 0.0000 34450.3983 -155300.2990 298.7717 -189750.6973 -155206.4911 299.4373 -9.3608 25.5479 561688.7823 7.8361 7.8731 LDB: ============= START OF LOAD BALANCING ============== 17103.5 LDB: ============== END OF LOAD BALANCING =============== 17103.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17103.5 LDB: ============= START OF LOAD BALANCING ============== 17103.8 LDB: Largest compute 5795 load 0.020268 is 17.0% of average load 0.119563 LDB: Average compute 0.001353 is 1.1% of average load 0.119563 LDB: TIME 17103.8 LOAD: AVG 0.119563 MAX 0.160312 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.195 MB LDB: TIME 17103.8 LOAD: AVG 0.119563 MAX 0.160312 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.199 MB LDB: TIME 17103.8 LOAD: AVG 0.119563 MAX 0.160312 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.199 MB LDB: ============== END OF LOAD BALANCING =============== 17103.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17103.8 PRESSURE: 6537000 54.1726 25.3724 -111.701 25.372 -170.923 56.4955 -111.701 56.4944 -126.199 GPRESSURE: 6537000 82.8526 -0.996745 -101.32 98.0274 -152.897 21.0894 -95.6236 37.1821 -77.4167 PRESSAVG: 6537000 11.5919 37.3859 4.25696 37.386 -13.5839 -7.98995 4.25695 -7.98998 -5.30396 GPRESSAVG: 6537000 11.2872 37.1656 3.95574 37.5572 -13.4549 -8.12293 4.87023 -7.93451 -5.1278 TIMING: 6537000 CPU: 17102.2, 0.00258306/step Wall: 17102.2, 0.00258306/step, 2.48476 hours remaining, 209.058594 MB of memory in use. ENERGY: 6537000 620.1819 1743.1214 1718.0699 99.9086 -212025.5859 18093.8087 0.0000 0.0000 34649.1461 -155101.3494 300.4954 -189750.4954 -154999.4797 299.6330 -80.9831 -49.1536 561367.9374 -2.4320 -2.4318 PRESSURE: 6538000 -121.744 45.9258 -15.8848 45.9262 -171.017 -142.194 -15.8862 -142.194 -296.723 GPRESSURE: 6538000 -66.06 24.9448 4.1068 56.4789 -140.347 -90.2275 -62.9374 -168.02 -297.141 PRESSAVG: 6538000 -13.6613 -0.402439 -1.29481 -0.40245 30.2054 -13.1737 -1.29478 -13.1737 -8.17019 GPRESSAVG: 6538000 -13.5111 -0.436981 -0.992219 -0.434027 30.1222 -12.9796 -2.34475 -12.8825 -8.10367 TIMING: 6538000 CPU: 17104.8, 0.00256506/step Wall: 17104.8, 0.00256506/step, 2.46673 hours remaining, 209.261719 MB of memory in use. ENERGY: 6538000 591.3338 1824.4791 1724.0063 91.3421 -212340.1390 17993.1539 0.0000 0.0000 34670.4242 -155445.3997 300.6799 -190115.8239 -155351.0558 299.6646 -196.4946 -167.8493 561144.9342 2.7913 2.8358 PRESSURE: 6539000 -407.675 -130.077 38.5284 -130.076 -189.955 -14.1382 38.5265 -14.1374 -85.1209 GPRESSURE: 6539000 -377.902 -114.787 -21.9338 -189.515 -99.0592 33.1686 199.859 -100.96 -111.124 PRESSAVG: 6539000 -5.55008 26.5422 -1.27717 26.5422 17.0041 -25.596 -1.27718 -25.596 -2.94216 GPRESSAVG: 6539000 -5.15299 26.3119 -1.39814 26.4653 17.0223 -25.5701 -1.2549 -25.8973 -3.14767 TIMING: 6539000 CPU: 17107.3, 0.00256378/step Wall: 17107.3, 0.00256378/step, 2.46479 hours remaining, 209.261719 MB of memory in use. ENERGY: 6539000 646.5699 1816.5693 1737.4019 106.5328 -211998.7140 18034.8416 0.0000 0.0000 34611.2252 -155045.5734 300.1665 -189656.7986 -154954.9141 299.3483 -227.5836 -196.0285 562299.7197 2.8373 2.9072 PRESSURE: 6540000 -176.463 -148.548 -142.719 -148.548 -170.088 -2.36408 -142.719 -2.36569 -373.964 GPRESSURE: 6540000 -104.16 -87.3497 -191.239 -147.962 -170.25 -52.024 -73.2945 54.3348 -340.166 PRESSAVG: 6540000 -7.66131 2.95357 -7.57512 2.95362 3.96049 -4.12552 -7.57513 -4.12555 2.36124 GPRESSAVG: 6540000 -7.82135 3.26151 -7.72719 3.00758 4.18786 -4.19014 -6.78433 -4.11129 2.3335 TIMING: 6540000 CPU: 17109.9, 0.0025734/step Wall: 17109.9, 0.0025734/step, 2.47332 hours remaining, 209.261719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6540000 589.6743 1750.0716 1729.9289 92.7178 -211623.9631 17878.4113 0.0000 0.0000 34463.6886 -155119.4706 298.8870 -189583.1592 -155023.7281 299.9549 -240.1719 -204.8586 563672.4435 -0.4465 -0.4333 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6540000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6540000 WRITING COORDINATES TO RESTART FILE AT STEP 6540000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6540000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 17113.9 LDB: ============== END OF LOAD BALANCING =============== 17113.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17113.9 LDB: ============= START OF LOAD BALANCING ============== 17114.1 LDB: Largest compute 5795 load 0.021309 is 17.8% of average load 0.119556 LDB: Average compute 0.001356 is 1.1% of average load 0.119556 LDB: TIME 17114.1 LOAD: AVG 0.119556 MAX 0.163377 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.727 MB LDB: TIME 17114.1 LOAD: AVG 0.119556 MAX 0.163377 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.93 MB LDB: TIME 17114.1 LOAD: AVG 0.119556 MAX 0.163377 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.93 MB LDB: ============== END OF LOAD BALANCING =============== 17114.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17114.1 PRESSURE: 6541000 -221.876 23.8641 70.7731 23.8635 72.8675 -155.616 70.7725 -155.617 -300.251 GPRESSURE: 6541000 -197.735 54.6453 137.306 8.18202 92.2144 -183.895 107.673 -91.222 -238.515 PRESSAVG: 6541000 42.6253 4.95798 -23.7974 4.95799 -4.79084 -22.3823 -23.7974 -22.3823 -14.6374 GPRESSAVG: 6541000 42.683 5.2771 -23.7436 4.78132 -4.83261 -22.6328 -24.1019 -22.1203 -14.5559 TIMING: 6541000 CPU: 17112.5, 0.00262604/step Wall: 17112.5, 0.00262604/step, 2.52319 hours remaining, 208.941406 MB of memory in use. ENERGY: 6541000 574.8837 1810.1630 1762.0002 101.5411 -211902.8833 17893.3427 0.0000 0.0000 34690.1354 -155070.8172 300.8508 -189760.9526 -154982.2991 299.6591 -149.7532 -114.6787 561556.8950 7.7323 7.7648 PRESSURE: 6542000 20.7979 -15.1611 67.9261 -15.162 -291.09 -4.61885 67.926 -4.61957 -22.3313 GPRESSURE: 6542000 104.473 -91.7001 69.8407 6.90291 -315.975 -29.6448 86.0876 9.42508 13.4649 PRESSAVG: 6542000 12.8332 -1.79327 13.2353 -1.79326 18.1005 16.9843 13.2353 16.9843 -3.45585 GPRESSAVG: 6542000 12.8696 -2.05727 12.7685 -1.7357 18.2599 17.5033 13.2112 17.32 -3.5484 TIMING: 6542000 CPU: 17115.1, 0.00257534/step Wall: 17115.1, 0.00257534/step, 2.47376 hours remaining, 209.144531 MB of memory in use. ENERGY: 6542000 601.4737 1849.8780 1685.1023 104.1302 -212095.6635 18147.2997 0.0000 0.0000 34560.8321 -155146.9476 299.7295 -189707.7796 -155055.5848 299.9304 -97.5411 -66.0121 561611.3424 9.1593 9.1937 PRESSURE: 6543000 -307.329 -29.6018 -58.9656 -29.6018 202.293 -96.9586 -58.9664 -96.9587 120.016 GPRESSURE: 6543000 -240.808 -2.4957 -70.1981 57.4058 223.794 -190.169 -23.1104 -74.4277 125.171 PRESSAVG: 6543000 -19.0255 12.4893 20.1673 12.4893 24.6423 -18.0213 20.1673 -18.0213 -13.6289 GPRESSAVG: 6543000 -18.9725 11.914 20.3893 12.4606 24.2814 -18.7259 19.9995 -18.2683 -13.3383 TIMING: 6543000 CPU: 17117.7, 0.00257304/step Wall: 17117.7, 0.00257304/step, 2.47083 hours remaining, 209.144531 MB of memory in use. ENERGY: 6543000 595.3012 1791.6176 1742.9898 89.3252 -212456.7997 18427.8427 0.0000 0.0000 34383.5810 -155426.1423 298.1922 -189809.7233 -155339.1962 299.3895 4.9934 36.0525 561771.2683 -2.6707 -2.6765 PRESSURE: 6544000 -121.301 -61.4392 40.0797 -61.4385 -0.938833 51.8665 40.0792 51.8673 111.729 GPRESSURE: 6544000 -55.5839 -145.235 109.693 -21.6937 58.5642 86.2123 -4.51079 -49.7425 88.0634 PRESSAVG: 6544000 -24.6859 13.9286 -0.630871 13.9285 -11.5216 -8.10157 -0.630865 -8.10154 36.9551 GPRESSAVG: 6544000 -24.6045 14.0938 -0.587541 14.2621 -11.5132 -7.77671 -1.01011 -8.26667 36.7024 TIMING: 6544000 CPU: 17120.2, 0.0025736/step Wall: 17120.2, 0.0025736/step, 2.47065 hours remaining, 209.347656 MB of memory in use. ENERGY: 6544000 607.8852 1815.0723 1737.0006 97.4414 -211778.9754 18187.3872 0.0000 0.0000 34600.7171 -154733.4717 300.0754 -189334.1888 -154638.6129 300.1456 -3.5036 30.3479 562932.2488 0.2492 0.1949 LDB: ============= START OF LOAD BALANCING ============== 17124.2 LDB: ============== END OF LOAD BALANCING =============== 17124.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17124.2 LDB: ============= START OF LOAD BALANCING ============== 17124.4 LDB: Largest compute 5795 load 0.020807 is 17.4% of average load 0.119675 LDB: Average compute 0.001352 is 1.1% of average load 0.119675 LDB: TIME 17124.4 LOAD: AVG 0.119675 MAX 0.16404 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.098 MB LDB: TIME 17124.4 LOAD: AVG 0.119675 MAX 0.16404 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.121 MB LDB: TIME 17124.4 LOAD: AVG 0.119675 MAX 0.16404 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.121 MB LDB: ============== END OF LOAD BALANCING =============== 17124.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17124.4 PRESSURE: 6545000 -92.8915 31.9075 12.4842 31.9077 -384.876 -20.0206 12.4849 -20.0202 -222.127 GPRESSURE: 6545000 -44.9093 -9.78289 -50.3081 60.1221 -379.129 54.6041 -64.551 6.33596 -169.31 PRESSAVG: 6545000 -27.1703 -20.6006 -1.16073 -20.6006 19.5873 -15.3732 -1.16072 -15.3732 13.5384 GPRESSAVG: 6545000 -27.3577 -21.0164 -1.73549 -20.531 19.6128 -15.4198 -0.430895 -15.6112 13.862 TIMING: 6545000 CPU: 17122.8, 0.00258551/step Wall: 17122.8, 0.00258551/step, 2.48137 hours remaining, 207.394531 MB of memory in use. ENERGY: 6545000 604.3179 1738.0349 1703.0898 102.6096 -211168.4734 17654.5954 0.0000 0.0000 34644.0777 -154721.7482 300.4514 -189365.8259 -154631.6014 301.5773 -233.2981 -197.7827 562165.8872 1.9852 2.0390 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6545000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6545000 WRITING COORDINATES TO RESTART FILE AT STEP 6545000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6545000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6546000 -21.3048 -157.354 -147.093 -157.355 107.216 -39.5896 -147.094 -39.5918 -232.482 GPRESSURE: 6546000 35.1258 -200.496 -121.997 -116.105 123.521 -85.812 -54.2365 1.80462 -204.491 PRESSAVG: 6546000 26.6346 6.52653 -0.712434 6.52653 -10.1875 -16.2285 -0.712452 -16.2284 -0.0999628 GPRESSAVG: 6546000 26.4648 6.77198 -0.566515 6.16841 -10.1465 -16.2592 -0.671978 -16.0827 -0.138663 TIMING: 6546000 CPU: 17125.4, 0.00260325/step Wall: 17125.4, 0.00260325/step, 2.49767 hours remaining, 207.394531 MB of memory in use. ENERGY: 6546000 616.7358 1755.6220 1728.8223 108.5438 -211446.5858 17936.9980 0.0000 0.0000 34537.5312 -154762.3327 299.5274 -189299.8640 -154668.6637 300.6385 -48.8572 -15.2814 562778.5278 5.4491 5.3932 PRESSURE: 6547000 177.428 54.0689 56.738 54.0679 -14.4013 102.782 56.7386 102.783 348.382 GPRESSURE: 6547000 261.036 99.0838 104.202 77.4719 4.74895 44.4512 27.4647 74.6519 350.908 PRESSAVG: 6547000 -3.57388 -15.7128 -31.3793 -15.7128 7.89602 15.1262 -31.3793 15.1263 0.693456 GPRESSAVG: 6547000 -3.51288 -15.285 -30.7918 -15.6611 8.0995 15.3467 -31.4593 14.9382 0.459714 TIMING: 6547000 CPU: 17128, 0.00257937/step Wall: 17128, 0.00257937/step, 2.47404 hours remaining, 207.394531 MB of memory in use. ENERGY: 6547000 578.4226 1808.9869 1719.7848 102.4121 -211871.8210 18158.7704 0.0000 0.0000 34694.4037 -154809.0404 300.8879 -189503.4441 -154714.0364 300.6688 170.4694 205.5644 562154.7488 1.6719 1.6821 PRESSURE: 6548000 86.4175 46.8279 63.1374 46.8278 -388.778 -111.667 63.1373 -111.666 79.4355 GPRESSURE: 6548000 142.569 -0.748411 79.8201 27.5204 -350.105 -180.214 133.73 -11.0976 86.7229 PRESSAVG: 6548000 31.8861 6.34285 -5.98171 6.34284 -13.8466 18.7748 -5.9817 18.7748 -14.9324 GPRESSAVG: 6548000 31.6728 5.74767 -6.29204 6.47014 -13.8531 19.2322 -5.87311 18.7245 -14.7952 TIMING: 6548000 CPU: 17130.6, 0.00258371/step Wall: 17130.6, 0.00258371/step, 2.47749 hours remaining, 207.394531 MB of memory in use. ENERGY: 6548000 606.3370 1860.3129 1723.3353 114.3514 -212034.4771 18206.5572 0.0000 0.0000 34540.6179 -154982.9654 299.5542 -189523.5833 -154889.1334 300.2420 -74.3083 -40.2710 563884.2662 1.0357 1.0082 LDB: ============= START OF LOAD BALANCING ============== 17134.5 LDB: ============== END OF LOAD BALANCING =============== 17134.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17134.5 LDB: ============= START OF LOAD BALANCING ============== 17134.8 LDB: Largest compute 5785 load 0.021784 is 18.2% of average load 0.119606 LDB: Average compute 0.001350 is 1.1% of average load 0.119606 LDB: TIME 17134.8 LOAD: AVG 0.119606 MAX 0.163268 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.59 MB LDB: TIME 17134.8 LOAD: AVG 0.119606 MAX 0.163268 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.59 MB LDB: TIME 17134.8 LOAD: AVG 0.119606 MAX 0.163268 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.59 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17134.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17134.8 PRESSURE: 6549000 -130.811 -172.731 -67.5162 -172.73 -86.0053 -25.0944 -67.5157 -25.095 -304.991 GPRESSURE: 6549000 -63.2229 -126.972 -12.121 -220.679 -113.478 53.3205 -161.642 -25.7702 -249.887 PRESSAVG: 6549000 15.8582 -49.4484 -11.7915 -49.4485 16.8458 1.44574 -11.7915 1.44577 -24.4147 GPRESSAVG: 6549000 15.5448 -49.2631 -11.3905 -49.16 16.9964 1.18723 -12.3504 1.90182 -24.3832 TIMING: 6549000 CPU: 17133.2, 0.00260038/step Wall: 17133.2, 0.00260038/step, 2.49275 hours remaining, 208.347656 MB of memory in use. ENERGY: 6549000 623.3341 1766.0845 1689.8647 89.8638 -212066.7302 17912.9412 0.0000 0.0000 34635.9247 -155348.7173 300.3807 -189984.6420 -155249.6146 299.4172 -173.9360 -142.1960 560563.8222 2.7631 2.7193 PRESSURE: 6550000 -154.451 -71.1676 -61.004 -71.167 -144.788 -20.9795 -61.0047 -20.9797 -321.98 GPRESSURE: 6550000 -176.92 -77.761 -73.7002 -55.2926 -114.352 -31.4477 -2.86349 28.5423 -227.159 PRESSAVG: 6550000 -5.40117 -14.5873 -12.231 -14.5872 -6.3947 14.4453 -12.2311 14.4453 -9.88896 GPRESSAVG: 6550000 -5.03124 -14.3915 -12.4195 -15.3791 -6.37728 13.9444 -12.3851 14.4092 -10.1065 TIMING: 6550000 CPU: 17135.8, 0.00258543/step Wall: 17135.8, 0.00258543/step, 2.4777 hours remaining, 208.550781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6550000 614.2665 1818.4154 1704.9698 78.3380 -212059.6434 18052.3708 0.0000 0.0000 34493.2164 -155298.0665 299.1431 -189791.2829 -155201.3992 299.6257 -207.0729 -172.8107 564030.2165 -7.2283 -7.1717 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6550000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6550000 WRITING COORDINATES TO RESTART FILE AT STEP 6550000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6550000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6551000 -125.134 -42.947 -17.2248 -42.9466 -14.9964 66.9198 -17.2262 66.9204 -16.6371 GPRESSURE: 6551000 -26.3968 0.546121 -0.835033 -51.233 -11.0947 58.385 13.1483 123.694 -33.5393 PRESSAVG: 6551000 36.4733 1.79174 -7.95811 1.7917 -1.72147 -9.27273 -7.95807 -9.27275 -15.8732 GPRESSAVG: 6551000 36.5167 2.05979 -8.03933 1.92164 -1.85028 -9.22716 -7.71579 -9.51868 -15.9 TIMING: 6551000 CPU: 17138.4, 0.00264689/step Wall: 17138.4, 0.00264689/step, 2.53587 hours remaining, 208.550781 MB of memory in use. ENERGY: 6551000 604.3150 1811.9926 1695.5217 97.9969 -212057.2534 18118.6844 0.0000 0.0000 34605.2025 -155123.5402 300.1143 -189728.7427 -155027.1808 299.0734 -52.2557 -23.6769 561782.1582 6.2929 6.2555 PRESSURE: 6552000 136.543 -103.235 -202.553 -103.234 -0.446254 -30.1515 -202.553 -30.1513 144.235 GPRESSURE: 6552000 183.775 -141.659 -254.224 -133.837 24.1133 14.245 -201.229 -48.9817 178.098 PRESSAVG: 6552000 -12.8633 24.4367 -3.64784 24.4367 -6.30602 21.0775 -3.6478 21.0775 22.1185 GPRESSAVG: 6552000 -13.1923 23.6756 -3.75735 24.633 -6.02775 21.0277 -3.67858 20.9744 22.4251 TIMING: 6552000 CPU: 17141, 0.00258404/step Wall: 17141, 0.00258404/step, 2.47494 hours remaining, 208.550781 MB of memory in use. ENERGY: 6552000 598.6183 1804.7151 1735.6102 104.1338 -212597.8701 18464.0065 0.0000 0.0000 34628.8698 -155261.9165 300.3195 -189890.7863 -155169.7719 299.8042 93.4440 128.6622 561463.8804 0.9830 1.0684 LDB: ============= START OF LOAD BALANCING ============== 17144.9 LDB: ============== END OF LOAD BALANCING =============== 17144.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17144.9 LDB: ============= START OF LOAD BALANCING ============== 17145.2 LDB: Largest compute 5785 load 0.021189 is 17.7% of average load 0.119572 LDB: Average compute 0.001345 is 1.1% of average load 0.119572 LDB: TIME 17145.2 LOAD: AVG 0.119572 MAX 0.165219 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.926 MB LDB: TIME 17145.2 LOAD: AVG 0.119572 MAX 0.165219 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.945 MB LDB: TIME 17145.2 LOAD: AVG 0.119572 MAX 0.165219 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.945 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17145.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17145.2 PRESSURE: 6553000 -391.74 6.72797 17.0959 6.7281 -340.637 -57.4269 17.096 -57.4265 -286.033 GPRESSURE: 6553000 -338.377 -53.837 -72.578 -22.8313 -345.025 -95.7606 4.19658 -35.9709 -235.84 PRESSAVG: 6553000 -21.0027 -14.3589 -13.0158 -14.3589 16.3027 8.07631 -13.0157 8.07632 12.8023 GPRESSAVG: 6553000 -20.7139 -14.7188 -12.9354 -14.5736 16.1228 7.75855 -13.3615 8.39345 12.9643 TIMING: 6553000 CPU: 17143.6, 0.00259578/step Wall: 17143.6, 0.00259578/step, 2.48546 hours remaining, 207.304688 MB of memory in use. ENERGY: 6553000 606.2685 1785.6842 1695.5634 101.7156 -211772.2454 17626.4555 0.0000 0.0000 34424.2543 -155532.3040 298.5450 -189956.5583 -155434.3658 298.8881 -339.4702 -306.4138 562659.1732 2.7008 2.7911 PRESSURE: 6554000 -52.0753 -211.66 90.238 -211.66 179.286 155.734 90.2375 155.734 76.4657 GPRESSURE: 6554000 -79.0263 -116.435 177.212 -328.015 214.994 184.823 -25.7136 110.131 179.628 PRESSAVG: 6554000 0.500776 -41.4508 8.76371 -41.4508 28.1065 12.1126 8.76372 12.1126 -34.8622 GPRESSAVG: 6554000 0.276889 -41.175 8.61866 -41.2676 28.1242 12.5916 9.34479 12.3293 -34.4754 TIMING: 6554000 CPU: 17146.2, 0.00258836/step Wall: 17146.2, 0.00258836/step, 2.47764 hours remaining, 207.304688 MB of memory in use. ENERGY: 6554000 627.1505 1701.0409 1715.0967 93.9501 -212396.8680 18441.7230 0.0000 0.0000 34378.0153 -155439.8916 298.1440 -189817.9069 -155341.1914 298.3631 67.8922 105.1988 562038.6051 -2.0850 -2.0248 PRESSURE: 6555000 -90.4819 46.1194 163.735 46.1203 203.118 -0.116043 163.736 -0.115818 88.6764 GPRESSURE: 6555000 -37.2985 68.6021 130.787 -7.12832 253.616 73.7877 189.477 -56.9712 86.9181 PRESSAVG: 6555000 -2.22457 -3.50147 8.76368 -3.50149 5.33421 -4.70709 8.76366 -4.7071 -1.08606 GPRESSAVG: 6555000 -2.11193 -3.02533 9.04834 -3.96886 5.56848 -4.59504 8.52013 -4.62153 -1.33708 TIMING: 6555000 CPU: 17148.8, 0.00259032/step Wall: 17148.8, 0.00259032/step, 2.47879 hours remaining, 207.304688 MB of memory in use. ENERGY: 6555000 597.3186 1746.4340 1713.5663 96.1596 -212847.2303 18481.3956 0.0000 0.0000 34513.3396 -155699.0165 299.3176 -190212.3561 -155605.2600 298.5265 67.1041 101.0784 560279.9415 0.6745 0.7065 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6555000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6555000 WRITING COORDINATES TO RESTART FILE AT STEP 6555000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6555000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6556000 -107.352 -77.4129 6.05257 -77.4135 -186.842 81.879 6.05286 81.8787 -273.208 GPRESSURE: 6556000 -74.2091 -107.004 -24.665 -56.8172 -158.878 141.364 79.8986 36.076 -239.658 PRESSAVG: 6556000 2.94949 38.9371 -2.73581 38.9371 -26.4501 14.0799 -2.73576 14.0799 8.8962 GPRESSAVG: 6556000 2.85537 39.3939 -3.07875 38.7996 -26.4427 14.0087 -2.72404 14.0294 8.76197 TIMING: 6556000 CPU: 17154.1, 0.0052956/step Wall: 17154.1, 0.0052956/step, 5.06613 hours remaining, 207.304688 MB of memory in use. ENERGY: 6556000 615.9463 1813.7444 1712.6211 97.3842 -212021.9691 18049.8313 0.0000 0.0000 34432.5454 -155299.8964 298.6169 -189732.4418 -155209.7850 299.1909 -189.1340 -157.5816 562735.8334 -4.8681 -4.9418 LDB: ============= START OF LOAD BALANCING ============== 17158 LDB: ============== END OF LOAD BALANCING =============== 17158 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17158 LDB: ============= START OF LOAD BALANCING ============== 17158.3 LDB: Largest compute 5785 load 0.021713 is 18.1% of average load 0.119636 LDB: Average compute 0.001355 is 1.1% of average load 0.119636 LDB: TIME 17158.3 LOAD: AVG 0.119636 MAX 0.161942 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.125 MB LDB: TIME 17158.3 LOAD: AVG 0.119636 MAX 0.161942 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.332 MB LDB: TIME 17158.3 LOAD: AVG 0.119636 MAX 0.161942 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.332 MB LDB: ============== END OF LOAD BALANCING =============== 17158.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17158.3 PRESSURE: 6557000 92.9416 -73.1773 140.881 -73.1766 -58.6034 14.247 140.882 14.2469 -175.881 GPRESSURE: 6557000 120.081 -61.2767 113.492 -88.7589 -9.50062 -18.371 133.087 -16.1118 -150.584 PRESSAVG: 6557000 -0.573636 -17.5051 48.1208 -17.5051 3.02545 -14.2714 48.1208 -14.2714 -6.45602 GPRESSAVG: 6557000 -0.944284 -18.3559 48.3521 -17.0219 2.98895 -13.701 47.9671 -14.6234 -6.06161 TIMING: 6557000 CPU: 17156.7, 0.00259075/step Wall: 17156.7, 0.00259075/step, 2.47776 hours remaining, 208.085938 MB of memory in use. ENERGY: 6557000 625.8288 1778.3757 1694.5771 117.5660 -212061.9873 18234.7540 0.0000 0.0000 34484.5469 -155126.3387 299.0679 -189610.8857 -155024.8920 299.8885 -47.1809 -13.3345 561874.6462 -1.3347 -1.3390 PRESSURE: 6558000 -79.1816 -50.7246 -17.7392 -50.7246 -9.28069 -43.7549 -17.7406 -43.7541 -49.0348 GPRESSURE: 6558000 -29.5018 1.49521 -98.9775 -45.6821 8.14906 -40.1937 35.9896 -29.9767 -5.77993 PRESSAVG: 6558000 10.6283 -7.95844 -20.48 -7.95844 -6.68329 2.62936 -20.4801 2.62937 -10.316 GPRESSAVG: 6558000 10.9118 -8.06556 -20.4045 -7.69646 -6.80259 2.49235 -20.2694 2.72027 -10.5368 TIMING: 6558000 CPU: 17159.2, 0.00257499/step Wall: 17159.2, 0.00257499/step, 2.46198 hours remaining, 208.085938 MB of memory in use. ENERGY: 6558000 606.7430 1820.9747 1707.7525 103.9844 -212326.0068 18335.5982 0.0000 0.0000 34606.4741 -155144.4800 300.1253 -189750.9540 -155043.7650 299.0317 -45.8324 -9.0442 563990.8479 -2.1237 -2.1425 PRESSURE: 6559000 -108.511 0.50988 -45.0838 0.509701 33.8312 -189.434 -45.0819 -189.434 172.172 GPRESSURE: 6559000 -81.6902 -72.3967 -84.641 -16.6784 43.0376 -186.281 -106.336 -149.124 244.582 PRESSAVG: 6559000 -11.4167 1.33437 -24.4592 1.33435 -4.75207 13.9909 -24.4592 13.9909 25.0459 GPRESSAVG: 6559000 -11.6442 1.43187 -24.6628 1.24803 -4.57598 13.7704 -24.5377 14.654 24.8789 TIMING: 6559000 CPU: 17161.8, 0.00258162/step Wall: 17161.8, 0.00258162/step, 2.46759 hours remaining, 208.085938 MB of memory in use. ENERGY: 6559000 610.3241 1880.8485 1699.7173 98.7489 -212008.6110 18328.7798 0.0000 0.0000 34411.5901 -154978.6022 298.4352 -189390.1923 -154891.6082 300.3615 32.4975 68.6432 563324.8646 2.9591 2.8862 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6560000 WRITING COORDINATES TO RESTART FILE AT STEP 6560000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6560000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6560000 -14.225 184.366 5.08799 184.367 187.499 -68.2778 5.08842 -68.2772 79.3706 GPRESSURE: 6560000 53.8015 94.3282 -74.1726 245.34 147.324 -80.0254 30.4037 -52.1549 150.373 PRESSAVG: 6560000 37.2538 17.0565 -0.869689 17.0564 -18.5442 -3.99821 -0.869706 -3.99818 -22.3683 GPRESSAVG: 6560000 37.4223 16.8981 -0.801863 16.7001 -18.6682 -4.22957 -0.585327 -4.59562 -22.5889 TIMING: 6560000 CPU: 17164.4, 0.00260797/step Wall: 17164.4, 0.00260797/step, 2.49206 hours remaining, 208.085938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6560000 590.6422 1825.0474 1706.9531 107.2446 -212287.0888 18299.0700 0.0000 0.0000 34840.7937 -154917.3378 302.1574 -189758.1315 -154826.0223 299.8987 84.2149 117.1663 562098.4288 -1.2196 -1.2783 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6560000 LDB: ============= START OF LOAD BALANCING ============== 17168.4 LDB: ============== END OF LOAD BALANCING =============== 17168.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17168.4 LDB: ============= START OF LOAD BALANCING ============== 17168.6 LDB: Largest compute 5785 load 0.021706 is 18.1% of average load 0.119608 LDB: Average compute 0.001347 is 1.1% of average load 0.119608 LDB: TIME 17168.6 LOAD: AVG 0.119608 MAX 0.163947 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.301 MB LDB: TIME 17168.6 LOAD: AVG 0.119608 MAX 0.163947 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.32 MB LDB: TIME 17168.6 LOAD: AVG 0.119608 MAX 0.163947 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.32 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17168.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17168.6 PRESSURE: 6561000 -45.8266 13.2134 -2.80212 13.2141 -69.0827 -203.966 -2.80257 -203.967 104.39 GPRESSURE: 6561000 -11.4686 72.2324 39.5743 -57.6733 -40.8266 -204.262 -9.51589 -223.525 154.994 PRESSAVG: 6561000 -8.78099 -5.56742 12.6064 -5.56736 -0.194662 4.12895 12.6064 4.12896 19.9485 GPRESSAVG: 6561000 -8.52914 -5.49828 13.1251 -5.38179 -0.381907 4.54485 11.9497 4.07214 19.9465 TIMING: 6561000 CPU: 17167, 0.0026081/step Wall: 17167, 0.0026081/step, 2.49146 hours remaining, 207.011719 MB of memory in use. ENERGY: 6561000 584.6092 1783.1689 1716.3183 105.4056 -212373.3548 18495.9623 0.0000 0.0000 34614.1891 -155073.7014 300.1922 -189687.8905 -154981.8366 300.5785 -3.5064 34.2329 561192.8060 3.6576 3.6785 PRESSURE: 6562000 -93.3113 158.159 -44.2173 158.158 -9.232 -147.905 -44.2181 -147.904 6.35439 GPRESSURE: 6562000 -78.7285 217.646 -74.9554 162.654 18.716 -167.878 35.5719 -133.517 78.9339 PRESSAVG: 6562000 32.9371 -25.7732 6.02172 -25.7732 -8.82796 13.3878 6.02171 13.3877 6.67996 GPRESSAVG: 6562000 32.9549 -25.3933 5.65443 -25.9545 -9.00786 13.2014 6.38239 13.5839 6.80479 TIMING: 6562000 CPU: 17169.6, 0.00259358/step Wall: 17169.6, 0.00259358/step, 2.47687 hours remaining, 207.046875 MB of memory in use. ENERGY: 6562000 621.8338 1822.2516 1683.6555 100.3232 -212320.4272 18123.1489 0.0000 0.0000 34604.1123 -155365.1020 300.1048 -189969.2143 -155274.1053 299.7552 -32.0630 6.3071 560482.4706 10.2630 10.2506 PRESSURE: 6563000 -134.161 -25.1349 -58.3472 -25.134 -68.6938 12.4596 -58.3467 12.4582 -0.499649 GPRESSURE: 6563000 -70.9161 -31.9116 -165.348 35.7599 -37.0284 109.89 1.61617 -19.0467 9.02697 PRESSAVG: 6563000 0.353066 19.9527 8.68778 19.9527 -0.350584 -33.5527 8.68775 -33.5527 -1.26059 GPRESSAVG: 6563000 0.46403 19.3156 8.97182 20.2979 -0.379063 -33.1762 8.33938 -34.0848 -1.27438 TIMING: 6563000 CPU: 17172.2, 0.00259077/step Wall: 17172.2, 0.00259077/step, 2.47347 hours remaining, 207.046875 MB of memory in use. ENERGY: 6563000 611.1589 1793.7873 1694.9191 107.3521 -212016.0508 18110.5842 0.0000 0.0000 34353.2809 -155344.9682 297.9295 -189698.2491 -155259.2991 299.3028 -67.7847 -32.9725 562254.3988 -0.4194 -0.3965 PRESSURE: 6564000 -68.8077 122.115 4.9235 122.114 237.922 53.7221 4.92345 53.7208 159.137 GPRESSURE: 6564000 17.152 120.739 -38.4857 140.644 194.399 27.0522 16.7338 81.7294 218.882 PRESSAVG: 6564000 9.69981 30.3379 -16.354 30.3379 -9.1144 3.15003 -16.354 3.14998 3.40292 GPRESSAVG: 6564000 9.53246 30.8295 -16.2693 30.0738 -9.23833 2.80283 -16.7222 3.29999 3.51524 TIMING: 6564000 CPU: 17174.8, 0.00257293/step Wall: 17174.8, 0.00257293/step, 2.45572 hours remaining, 207.046875 MB of memory in use. ENERGY: 6564000 594.3119 1815.5910 1705.9028 104.5313 -212444.0789 18474.5597 0.0000 0.0000 34521.5429 -155227.6394 299.3887 -189749.1823 -155134.2018 299.6750 109.4171 143.4775 562468.8192 1.3294 1.2698 LDB: ============= START OF LOAD BALANCING ============== 17178.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 17178.7 LDB: =============== DONE WITH MIGRATION ================ 17178.7 LDB: ============= START OF LOAD BALANCING ============== 17179 LDB: Largest compute 5785 load 0.021438 is 17.9% of average load 0.119619 LDB: Average compute 0.001339 is 1.1% of average load 0.119619 LDB: TIME 17179 LOAD: AVG 0.119619 MAX 0.162061 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.328 MB LDB: TIME 17179 LOAD: AVG 0.119619 MAX 0.162061 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.531 MB LDB: TIME 17179 LOAD: AVG 0.119619 MAX 0.162061 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.531 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17179 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17179 PRESSURE: 6565000 -128.239 84.5386 -21.9954 84.5395 -82.5834 -145.89 -21.9957 -145.89 -52.1378 GPRESSURE: 6565000 -66.7605 0.390509 32.5061 83.5563 -18.255 -99.6801 -47.0031 -93.2897 -72.733 PRESSAVG: 6565000 -25.9264 5.27928 -9.82917 5.27931 30.342 -22.5709 -9.82918 -22.5708 2.25626 GPRESSAVG: 6565000 -26.0773 4.94239 -10.3096 5.78887 30.4776 -22.596 -9.46306 -22.7971 2.34538 TIMING: 6565000 CPU: 17177.4, 0.00259255/step Wall: 17177.4, 0.00259255/step, 2.47372 hours remaining, 207.558594 MB of memory in use. ENERGY: 6565000 615.2420 1780.9061 1701.6388 105.9182 -212291.7475 18270.3231 0.0000 0.0000 34768.9892 -155048.7301 301.5347 -189817.7194 -154954.2690 299.9066 -87.6535 -52.5828 562614.8779 2.2240 2.2486 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6565000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6565000 WRITING COORDINATES TO RESTART FILE AT STEP 6565000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6565000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6566000 -16.8905 91.3585 234.974 91.3577 14.9168 -119.252 234.974 -119.252 -58.763 GPRESSURE: 6566000 23.5133 62.5166 254.961 122.678 53.9527 -80.6485 172.109 -57.0196 -32.6368 PRESSAVG: 6566000 -11.9391 -2.88152 7.39482 -2.88155 19.6819 -17.7253 7.39485 -17.7253 6.88611 GPRESSAVG: 6566000 -11.7983 -2.39312 7.40961 -3.1051 19.9679 -18.027 7.20285 -17.2663 6.47405 TIMING: 6566000 CPU: 17180.1, 0.00266522/step Wall: 17180.1, 0.00266522/step, 2.54232 hours remaining, 207.683594 MB of memory in use. ENERGY: 6566000 613.1643 1768.3681 1727.8694 98.5778 -212366.5388 18432.9954 0.0000 0.0000 34596.0276 -155129.5363 300.0347 -189725.5638 -155036.8542 299.7772 -20.2456 14.9431 564625.2027 4.8763 4.8812 PRESSURE: 6567000 244.31 -93.4292 -81.1207 -93.4298 72.1485 -22.8558 -81.1204 -22.8548 188.545 GPRESSURE: 6567000 267.697 -37.0684 -50.0601 -111.764 115.31 -73.3997 -143.381 -12.1655 215.085 PRESSAVG: 6567000 19.672 -29.4713 8.87975 -29.4714 -41.602 0.64913 8.87978 0.649082 29.1133 GPRESSAVG: 6567000 19.5754 -29.7957 9.12213 -29.9222 -41.9015 0.943252 9.09674 0.410065 29.4632 TIMING: 6567000 CPU: 17182.6, 0.00257285/step Wall: 17182.6, 0.00257285/step, 2.45349 hours remaining, 207.906250 MB of memory in use. ENERGY: 6567000 606.2743 1766.8366 1715.0570 82.7174 -212435.8179 18512.0642 0.0000 0.0000 34593.8028 -155159.0658 300.0154 -189752.8686 -155064.5644 299.6623 168.3345 199.3641 560752.9729 2.3945 2.3790 PRESSURE: 6568000 -298.912 170.598 57.3176 170.599 -302.341 -77.0293 57.3168 -77.0297 -145.604 GPRESSURE: 6568000 -253.064 146.362 86.9043 196.073 -271.444 -54.9534 48.3702 -195.999 -129.709 PRESSAVG: 6568000 -0.101492 -11.634 -2.94113 -11.6341 -15.3863 11.7909 -2.9411 11.7909 11.9939 GPRESSAVG: 6568000 0.0403211 -11.8116 -3.38185 -11.0757 -15.4695 12.0158 -2.769 11.0938 12.0218 TIMING: 6568000 CPU: 17185.2, 0.00257482/step Wall: 17185.2, 0.00257482/step, 2.45466 hours remaining, 207.906250 MB of memory in use. ENERGY: 6568000 590.4183 1834.5710 1712.3182 113.7755 -211632.9526 17734.6912 0.0000 0.0000 34760.4723 -154886.7062 301.4608 -189647.1785 -154782.8941 299.9505 -248.9520 -218.0726 563197.4582 -1.1646 -1.1358 LDB: ============= START OF LOAD BALANCING ============== 17189.1 LDB: ============== END OF LOAD BALANCING =============== 17189.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17189.1 LDB: ============= START OF LOAD BALANCING ============== 17189.4 LDB: Largest compute 5785 load 0.021851 is 18.3% of average load 0.119563 LDB: Average compute 0.001342 is 1.1% of average load 0.119563 LDB: TIME 17189.4 LOAD: AVG 0.119563 MAX 0.163918 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.211 MB LDB: TIME 17189.4 LOAD: AVG 0.119563 MAX 0.163918 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.211 MB LDB: TIME 17189.4 LOAD: AVG 0.119563 MAX 0.163918 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.211 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17189.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17189.4 PRESSURE: 6569000 72.5292 -36.1377 8.51517 -36.1372 82.9902 -27.7353 8.51512 -27.7346 23.5168 GPRESSURE: 6569000 85.4779 -62.0199 -36.7955 -94.8449 104.509 2.17018 33.3212 -21.1246 86.3278 PRESSAVG: 6569000 18.3001 -6.52638 11.7815 -6.52636 -6.02868 4.92944 11.7815 4.9294 10.7471 GPRESSAVG: 6569000 17.9236 -6.62009 11.7006 -6.58923 -5.64535 4.60739 11.7136 5.88912 10.6897 TIMING: 6569000 CPU: 17187.8, 0.00260368/step Wall: 17187.8, 0.00260368/step, 2.48145 hours remaining, 207.542969 MB of memory in use. ENERGY: 6569000 571.5763 1853.4792 1720.4655 96.3370 -212429.9579 18561.6246 0.0000 0.0000 34475.5911 -155150.8843 298.9902 -189626.4754 -155059.5716 300.2428 59.6787 92.1048 562784.6146 7.6728 7.6560 PRESSURE: 6570000 24.9986 -58.4886 -43.6048 -58.489 -200.96 12.9079 -43.6047 12.9068 -193.847 GPRESSURE: 6570000 12.6288 -73.1199 -48.9623 -162.393 -116.405 3.39251 -98.7571 79.3437 -162.107 PRESSAVG: 6570000 18.6246 -22.0645 13.2704 -22.0645 3.99999 5.67777 13.2705 5.6778 -21.5177 GPRESSAVG: 6570000 19.2141 -21.6952 13.4509 -22.4322 3.78391 5.79282 13.0412 5.31238 -21.5952 TIMING: 6570000 CPU: 17190.4, 0.00259923/step Wall: 17190.4, 0.00259923/step, 2.47649 hours remaining, 207.843750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6570000 599.1864 1818.4162 1721.0516 102.7787 -212181.4585 18357.1902 0.0000 0.0000 34602.6648 -154980.1706 300.0923 -189582.8354 -154885.9719 299.5690 -123.2694 -88.6278 564174.6125 0.3690 0.4676 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6570000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6570000 WRITING COORDINATES TO RESTART FILE AT STEP 6570000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6570000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6571000 55.286 -67.6822 12.381 -67.6816 70.633 -97.2621 12.381 -97.2624 212.997 GPRESSURE: 6571000 154.66 -106.752 -53.0709 -34.1721 41.0006 -123.861 -6.65498 -26.4082 235.004 PRESSAVG: 6571000 7.3942 -19.8245 7.55568 -19.8244 4.46964 -3.46591 7.55568 -3.46589 -16.7689 GPRESSAVG: 6571000 7.69844 -20.243 7.70939 -19.6785 4.24053 -3.46411 7.37634 -3.81705 -16.8234 TIMING: 6571000 CPU: 17193, 0.00263344/step Wall: 17193, 0.00263344/step, 2.50835 hours remaining, 207.968750 MB of memory in use. ENERGY: 6571000 634.2479 1814.7702 1704.7178 89.7507 -212359.4142 18577.4887 0.0000 0.0000 34632.6278 -154905.8111 300.3521 -189538.4389 -154823.4847 300.1591 112.9721 143.5550 562881.1039 -1.6350 -1.6281 PRESSURE: 6572000 -51.2309 -109.957 -120.562 -109.956 249.712 31.6094 -120.562 31.61 -60.7904 GPRESSURE: 6572000 46.4315 -102.666 -143.363 -138.883 279.168 35.3593 -161.37 -36.8159 -80.2681 PRESSAVG: 6572000 45.3229 -13.3249 -19.2823 -13.3249 8.47141 3.89509 -19.2823 3.89507 -57.5529 GPRESSAVG: 6572000 44.7424 -13.1133 -19.472 -13.2251 8.90576 3.78614 -19.3573 4.57042 -57.3497 TIMING: 6572000 CPU: 17195.6, 0.00259318/step Wall: 17195.6, 0.00259318/step, 2.46928 hours remaining, 207.968750 MB of memory in use. ENERGY: 6572000 604.8976 1783.7348 1707.5523 89.4420 -212016.7043 18387.6089 0.0000 0.0000 34417.3200 -155026.1486 298.4848 -189443.4686 -154940.5006 300.2412 45.8968 81.7771 564217.3912 -1.2529 -1.2338 LDB: ============= START OF LOAD BALANCING ============== 17199.6 LDB: ============== END OF LOAD BALANCING =============== 17199.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17199.6 LDB: ============= START OF LOAD BALANCING ============== 17199.8 LDB: Largest compute 5785 load 0.021621 is 18.1% of average load 0.119636 LDB: Average compute 0.001344 is 1.1% of average load 0.119636 LDB: TIME 17199.8 LOAD: AVG 0.119636 MAX 0.161686 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.695 MB LDB: TIME 17199.8 LOAD: AVG 0.119636 MAX 0.161686 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.898 MB LDB: TIME 17199.8 LOAD: AVG 0.119636 MAX 0.161686 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.898 MB LDB: ============== END OF LOAD BALANCING =============== 17199.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 17199.8 Info: useSync: 0 useProxySync: 0 PRESSURE: 6573000 212.873 -78.3089 -9.61212 -78.3104 288.573 25.4808 -9.612 25.481 83.9272 GPRESSURE: 6573000 177.209 -100.243 -24.2001 -85.0993 363.352 -29.825 -30.0623 27.4172 147.121 PRESSAVG: 6573000 -49.3887 7.81368 -17.4675 7.81364 27.0505 9.42846 -17.4675 9.4285 12.4997 GPRESSAVG: 6573000 -49.2999 7.54218 -17.7317 7.66898 27.1684 9.30675 -17.3293 9.10325 12.27 TIMING: 6573000 CPU: 17198.2, 0.00259423/step Wall: 17198.2, 0.00259423/step, 2.46957 hours remaining, 207.386719 MB of memory in use. ENERGY: 6573000 571.6598 1770.2804 1693.5496 98.8725 -212637.2011 18504.2131 0.0000 0.0000 34808.0382 -155190.5875 301.8734 -189998.6257 -155091.3223 299.7229 195.1244 229.2271 560847.8643 -3.2795 -3.2872 PRESSURE: 6574000 -116.654 54.3374 98.3779 54.3381 -284.403 -103.616 98.3778 -103.616 -2.55725 GPRESSURE: 6574000 -98.8427 -49.7498 17.124 33.1198 -245.009 -75.4171 159.877 -158.328 46.7199 PRESSAVG: 6574000 27.2173 -8.30814 11.91 -8.30815 -16.5921 26.7221 11.9099 26.7221 -2.93584 GPRESSAVG: 6574000 27.1829 -7.99161 11.9152 -8.27192 -16.6192 26.8046 11.9178 26.9824 -2.95072 TIMING: 6574000 CPU: 17200.8, 0.00257113/step Wall: 17200.8, 0.00257113/step, 2.44685 hours remaining, 207.386719 MB of memory in use. ENERGY: 6574000 614.3496 1760.2516 1736.4470 103.6703 -212158.7427 18029.3196 0.0000 0.0000 34708.9964 -155205.7084 301.0144 -189914.7048 -155111.6563 299.7485 -134.5383 -99.0439 561511.6956 2.5631 2.5377 PRESSURE: 6575000 -104.509 183.886 -22.7214 183.884 2.45561 22.756 -22.7209 22.7549 -23.2015 GPRESSURE: 6575000 -26.1194 179.37 -75.3294 179.538 -6.84361 -23.5007 57.8926 47.0268 -5.50294 PRESSAVG: 6575000 10.1794 2.81994 24.9927 2.81994 -8.01355 -5.99658 24.9927 -5.99659 1.00877 GPRESSAVG: 6575000 10.245 2.48193 25.1046 3.22104 -8.30611 -5.77566 24.8458 -6.33025 1.22969 TIMING: 6575000 CPU: 17203.4, 0.00258939/step Wall: 17203.4, 0.00258939/step, 2.46352 hours remaining, 207.386719 MB of memory in use. ENERGY: 6575000 625.0686 1744.8172 1758.4176 104.7908 -212213.3128 18099.7814 0.0000 0.0000 34395.7237 -155484.7135 298.2976 -189880.4372 -155384.0791 299.6505 -41.7515 -12.8220 561181.1525 1.0582 1.0562 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6575000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6575000 WRITING COORDINATES TO RESTART FILE AT STEP 6575000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6575000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6576000 58.2426 59.3915 51.3634 59.3923 -71.5377 -96.9023 51.3635 -96.9028 -95.2626 GPRESSURE: 6576000 102.732 -36.9635 105.985 144.512 -45.3217 -2.04314 29.846 -97.7278 -66.658 PRESSAVG: 6576000 -3.27027 12.0511 43.0235 12.0511 -19.2139 -21.826 43.0235 -21.826 38.3904 GPRESSAVG: 6576000 -3.28105 12.1974 43.3528 11.6898 -19.3421 -22.2954 42.9243 -21.5173 38.2856 TIMING: 6576000 CPU: 17206, 0.00260295/step Wall: 17206, 0.00260295/step, 2.47569 hours remaining, 207.386719 MB of memory in use. ENERGY: 6576000 638.4015 1772.2714 1728.8650 100.8431 -212531.7820 18387.3607 0.0000 0.0000 34573.6648 -155330.3755 299.8408 -189904.0403 -155239.9124 299.0593 -36.1859 -3.0824 562237.9526 5.3021 5.2208 LDB: ============= START OF LOAD BALANCING ============== 17209.9 LDB: ============== END OF LOAD BALANCING =============== 17209.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17209.9 LDB: ============= START OF LOAD BALANCING ============== 17210.2 LDB: Largest compute 5785 load 0.021926 is 18.3% of average load 0.119538 LDB: Average compute 0.001344 is 1.1% of average load 0.119538 LDB: TIME 17210.2 LOAD: AVG 0.119538 MAX 0.165257 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.598 MB LDB: TIME 17210.2 LOAD: AVG 0.119538 MAX 0.165257 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.598 MB LDB: TIME 17210.2 LOAD: AVG 0.119538 MAX 0.165257 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.598 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17210.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17210.2 PRESSURE: 6577000 122.485 128.515 -16.2411 128.516 101.808 -3.72712 -16.2417 -3.72655 61.311 GPRESSURE: 6577000 158.242 158.07 -26.7322 118.414 157.213 81.6758 -40.7985 -108.106 77.0462 PRESSAVG: 6577000 -5.19159 -7.85443 -6.40528 -7.85444 9.1596 14.636 -6.40524 14.636 -2.93752 GPRESSAVG: 6577000 -5.38457 -7.79758 -6.41618 -7.87183 9.24222 14.6647 -6.27664 14.6868 -2.76937 TIMING: 6577000 CPU: 17208.6, 0.00261228/step Wall: 17208.6, 0.00261228/step, 2.48384 hours remaining, 207.031250 MB of memory in use. ENERGY: 6577000 596.7056 1789.5098 1732.3308 126.4425 -212158.3131 18264.3843 0.0000 0.0000 34364.1354 -155284.8047 298.0236 -189648.9401 -155193.4360 299.3071 95.2013 130.8337 561198.3909 0.3435 0.3628 PRESSURE: 6578000 -293.516 -66.9419 64.9688 -66.9426 -100.87 149.869 64.97 149.869 -119.52 GPRESSURE: 6578000 -259.452 -54.6404 85.9237 -17.826 -40.8572 147.484 95.9863 93.8128 -114.351 PRESSAVG: 6578000 11.5946 -8.20495 -9.73913 -8.20498 -33.0179 -13.0552 -9.73917 -13.0553 5.56639 GPRESSAVG: 6578000 11.8606 -8.48356 -9.94869 -8.42574 -33.1178 -12.814 -9.6627 -13.5062 5.19028 TIMING: 6578000 CPU: 17211.2, 0.00258726/step Wall: 17211.2, 0.00258726/step, 2.45934 hours remaining, 207.031250 MB of memory in use. ENERGY: 6578000 593.5154 1837.0983 1703.7110 100.8800 -212060.0952 18076.8990 0.0000 0.0000 34478.6371 -155269.3545 299.0166 -189747.9916 -155180.0019 299.0329 -171.3021 -138.2199 563620.4100 -5.2856 -5.3556 PRESSURE: 6579000 122.694 211.149 -61.7325 211.15 55.5754 179.035 -61.732 179.034 -8.87851 GPRESSURE: 6579000 169.624 209.379 -65.8501 229.365 49.4519 147.417 -27.9252 179.124 46.5734 PRESSAVG: 6579000 14.926 35.9359 -17.3573 35.9359 7.87444 -31.0533 -17.3573 -31.0533 -27.8694 GPRESSAVG: 6579000 14.481 36.4589 -17.5842 35.9178 8.15735 -31.5628 -17.205 -30.4415 -27.8158 TIMING: 6579000 CPU: 17213.8, 0.0025929/step Wall: 17213.8, 0.0025929/step, 2.46397 hours remaining, 207.031250 MB of memory in use. ENERGY: 6579000 606.6056 1831.7606 1739.4109 109.5369 -212159.1855 18346.5990 0.0000 0.0000 34479.2813 -155045.9912 299.0222 -189525.2725 -154955.2019 299.2328 56.4637 88.5498 563362.0981 -1.6897 -1.7258 PRESSURE: 6580000 -66.732 -167.218 -72.1751 -167.219 -72.8271 -158.525 -72.1753 -158.526 -158.824 GPRESSURE: 6580000 24.3995 -158.123 -102.281 -147.014 -60.6994 -175.483 -55.1705 -68.6905 -165.85 PRESSAVG: 6580000 24.6117 -5.8672 -4.49608 -5.86721 -8.55025 7.4789 -4.49609 7.47891 -15.096 GPRESSAVG: 6580000 25.0166 -5.93245 -4.3299 -5.67262 -8.56585 7.751 -4.20659 7.35894 -15.4056 TIMING: 6580000 CPU: 17216.4, 0.0025918/step Wall: 17216.4, 0.0025918/step, 2.46221 hours remaining, 207.031250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6580000 582.7192 1793.4406 1769.0263 103.6386 -212131.9820 18019.0305 0.0000 0.0000 34403.7596 -155460.3672 298.3672 -189864.1268 -155366.8837 299.4539 -99.4609 -67.3831 562053.8776 0.3218 0.3484 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6580000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6580000 WRITING COORDINATES TO RESTART FILE AT STEP 6580000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6580000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 17220.4 LDB: ============== END OF LOAD BALANCING =============== 17220.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17220.4 LDB: ============= START OF LOAD BALANCING ============== 17220.6 LDB: Largest compute 5785 load 0.022350 is 18.7% of average load 0.119564 LDB: Average compute 0.001350 is 1.1% of average load 0.119564 LDB: TIME 17220.6 LOAD: AVG 0.119564 MAX 0.16386 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.559 MB LDB: TIME 17220.6 LOAD: AVG 0.119564 MAX 0.16386 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.562 MB LDB: TIME 17220.6 LOAD: AVG 0.119564 MAX 0.16386 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.562 MB LDB: ============== END OF LOAD BALANCING =============== 17220.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17220.6 PRESSURE: 6581000 -43.7974 -193.333 158.303 -193.334 43.2698 -19.5572 158.303 -19.5574 68.4552 GPRESSURE: 6581000 -39.6004 -278.781 109.321 -202.845 74.3854 30.4449 80.6502 -94.3103 131.265 PRESSAVG: 6581000 27.9213 -14.6564 -7.30384 -14.6564 -11.6204 -7.08766 -7.30384 -7.08764 -14.1637 GPRESSAVG: 6581000 27.4804 -14.202 -7.21225 -14.8012 -11.7427 -6.25081 -7.21306 -7.77638 -13.8498 TIMING: 6581000 CPU: 17219, 0.00266225/step Wall: 17219, 0.00266225/step, 2.5284 hours remaining, 208.160156 MB of memory in use. ENERGY: 6581000 605.5791 1812.0438 1762.1495 104.8932 -212067.9653 18129.1240 0.0000 0.0000 34614.2118 -155039.9639 300.1924 -189654.1757 -154945.3971 299.3395 22.6425 55.3500 561249.2161 0.7124 0.6293 PRESSURE: 6582000 -72.5331 -104.384 100.851 -104.384 -233.818 25.6156 100.852 25.6155 -47.4565 GPRESSURE: 6582000 -5.98131 -75.6063 46.7252 -136.882 -210.485 41.8123 224.356 73.8546 -25.3713 PRESSAVG: 6582000 -25.7677 3.15674 28.6773 3.15677 19.1629 -41.5429 28.6774 -41.5429 23.3396 GPRESSAVG: 6582000 -25.7383 2.7701 28.6274 3.52928 19.1159 -41.7224 28.4951 -41.1316 23.1451 TIMING: 6582000 CPU: 17221.6, 0.00258964/step Wall: 17221.6, 0.00258964/step, 2.45871 hours remaining, 208.160156 MB of memory in use. ENERGY: 6582000 605.5632 1733.6187 1699.5391 104.9864 -212257.5231 18302.6122 0.0000 0.0000 34397.7369 -155413.4667 298.3150 -189811.2036 -155324.8373 299.6536 -117.9360 -80.6126 562924.6534 5.5783 5.5076 PRESSURE: 6583000 265.912 -47.7775 15.9567 -47.7777 40.5418 55.871 15.9554 55.872 -167.409 GPRESSURE: 6583000 291.017 14.9942 35.3368 -83.8395 86.3564 22.6509 29.4798 87.6685 -135.701 PRESSAVG: 6583000 10.2509 -35.5319 24.5231 -35.5319 -12.7987 23.9934 24.5231 23.9933 3.79903 GPRESSAVG: 6583000 10.135 -35.3492 24.4639 -35.932 -12.6041 23.4133 24.3013 23.9584 3.88299 TIMING: 6583000 CPU: 17224.2, 0.00259506/step Wall: 17224.2, 0.00259506/step, 2.46314 hours remaining, 208.160156 MB of memory in use. ENERGY: 6583000 561.3121 1789.9729 1731.4854 100.0362 -212039.4894 18202.3936 0.0000 0.0000 34492.8498 -155161.4394 299.1399 -189654.2892 -155071.5426 300.4367 46.3481 80.5575 560818.9443 0.4171 0.4713 PRESSURE: 6584000 313.381 -90.105 -61.1543 -90.105 160.383 -101.714 -61.1548 -101.714 -72.3019 GPRESSURE: 6584000 289.978 -86.2632 -69.649 -155.367 203.424 -83.5302 -88.9944 -123.646 4.67032 PRESSAVG: 6584000 28.3232 -14.0792 14.0869 -14.0792 -19.2695 -9.17524 14.0868 -9.17522 -20.5527 GPRESSAVG: 6584000 28.3583 -14.116 14.5513 -13.6837 -19.3261 -8.7165 13.9389 -9.22576 -20.5227 TIMING: 6584000 CPU: 17226.8, 0.00259384/step Wall: 17226.8, 0.00259384/step, 2.46126 hours remaining, 208.160156 MB of memory in use. ENERGY: 6584000 609.8383 1818.8935 1722.2591 113.7404 -212050.3651 18390.9378 0.0000 0.0000 34286.6937 -155108.0022 297.3520 -189394.6959 -155021.8589 299.4484 133.8207 166.0242 561392.1184 -3.8330 -3.8302 LDB: ============= START OF LOAD BALANCING ============== 17230.7 LDB: ============== END OF LOAD BALANCING =============== 17230.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17230.7 LDB: ============= START OF LOAD BALANCING ============== 17231 LDB: Largest compute 5795 load 0.022678 is 19.0% of average load 0.119581 LDB: Average compute 0.001344 is 1.1% of average load 0.119581 LDB: TIME 17231 LOAD: AVG 0.119581 MAX 0.165245 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.211 MB LDB: TIME 17231 LOAD: AVG 0.119581 MAX 0.165245 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.285 MB LDB: TIME 17231 LOAD: AVG 0.119581 MAX 0.165245 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.285 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17231 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17231 WRITING VELOCITIES TO RESTART FILE AT STEP 6585000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6585000 93.5816 70.5056 -32.683 70.5048 -107.013 -47.9425 -32.6841 -47.9437 -25.9112 GPRESSURE: 6585000 104.608 75.3595 5.08526 41.5778 -64.9373 -42.9536 -19.6987 -42.3323 16.6924 PRESSAVG: 6585000 13.9915 -31.4401 16.3896 -31.4401 17.2591 4.70991 16.3896 4.70991 -30.7013 GPRESSAVG: 6585000 13.9864 -31.2473 15.8797 -31.6572 17.1587 4.89488 16.7985 4.71608 -30.6877 TIMING: 6585000 CPU: 17229.4, 0.00263075/step Wall: 17229.4, 0.00263075/step, 2.49556 hours remaining, 208.589844 MB of memory in use. ENERGY: 6585000 563.4405 1776.6768 1705.0717 99.0154 -212055.4772 18165.3693 0.0000 0.0000 34415.0482 -155330.8552 298.4651 -189745.9035 -155237.8241 299.6852 -13.1142 18.7875 561008.5104 0.1831 0.1525 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6585000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6585000 WRITING COORDINATES TO RESTART FILE AT STEP 6585000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6586000 -15.6721 39.3319 -99.9384 39.3332 -40.1107 3.28722 -99.9383 3.28789 11.9492 GPRESSURE: 6586000 30.1931 -32.9345 -121.809 109.007 -33.1904 17.2228 -83.6322 -27.4501 65.3388 PRESSAVG: 6586000 -6.25293 -15.5544 5.14434 -15.5544 19.5721 -12.0663 5.14436 -12.0663 -19.6397 GPRESSAVG: 6586000 -6.37079 -15.9529 5.37491 -15.5361 19.3655 -12.4331 5.03186 -11.7423 -19.4356 TIMING: 6586000 CPU: 17232.1, 0.00264991/step Wall: 17232.1, 0.00264991/step, 2.513 hours remaining, 208.589844 MB of memory in use. ENERGY: 6586000 598.1772 1771.1972 1709.2891 102.9330 -212380.4743 18317.6723 0.0000 0.0000 34622.0506 -155259.1550 300.2604 -189881.2056 -155162.1000 299.2811 -14.6112 20.7805 562676.9653 -2.1068 -2.1470 PRESSURE: 6587000 167.237 -120.933 10.3073 -120.932 82.9875 -10.3183 10.3071 -10.3195 274.832 GPRESSURE: 6587000 182.746 -121.077 -71.1407 -75.1338 161.662 52.9875 8.16056 -35.3473 268.917 PRESSAVG: 6587000 7.50276 -18.7128 -37.1103 -18.7128 -31.9007 17.5957 -37.1103 17.5957 17.524 GPRESSAVG: 6587000 7.52817 -18.8202 -37.326 -18.2853 -31.6386 17.1781 -36.9693 17.8321 16.9991 TIMING: 6587000 CPU: 17234.7, 0.00259144/step Wall: 17234.7, 0.00259144/step, 2.45683 hours remaining, 208.589844 MB of memory in use. ENERGY: 6587000 615.3044 1785.1647 1737.4138 114.3627 -212253.1489 18483.8124 0.0000 0.0000 34620.9276 -154896.1631 300.2506 -189517.0907 -154809.9746 299.6515 175.0188 204.4417 561331.2891 -2.2913 -2.3704 PRESSURE: 6588000 169.91 -72.7613 -40.9349 -72.7619 226.58 -17.5477 -40.9343 -17.5481 -135.037 GPRESSURE: 6588000 213.286 -136.771 -98.4454 -49.0154 222.962 -27.06 7.08218 63.1914 -77.8808 PRESSAVG: 6588000 -15.9964 -30.3669 -5.48486 -30.367 16.5221 -21.0485 -5.48485 -21.0486 -9.94202 GPRESSAVG: 6588000 -16.063 -29.8218 -5.13605 -30.5786 16.6591 -20.9819 -6.00227 -21.4211 -9.79869 TIMING: 6588000 CPU: 17237.3, 0.00259392/step Wall: 17237.3, 0.00259392/step, 2.45846 hours remaining, 208.589844 MB of memory in use. ENERGY: 6588000 627.0662 1725.0315 1720.3209 100.5327 -212281.5023 18355.3890 0.0000 0.0000 34703.1847 -155049.9773 300.9640 -189753.1620 -154956.7942 300.6375 87.1508 119.4557 561688.2776 -3.1388 -3.0675 LDB: ============= START OF LOAD BALANCING ============== 17241.2 LDB: ============== END OF LOAD BALANCING =============== 17241.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17241.2 LDB: ============= START OF LOAD BALANCING ============== 17241.5 LDB: Largest compute 5786 load 0.021318 is 17.8% of average load 0.119571 LDB: Average compute 0.001347 is 1.1% of average load 0.119571 LDB: TIME 17241.5 LOAD: AVG 0.119571 MAX 0.163045 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.586 MB LDB: TIME 17241.5 LOAD: AVG 0.119571 MAX 0.163045 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.656 MB LDB: TIME 17241.5 LOAD: AVG 0.119571 MAX 0.163045 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.656 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17241.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17241.5 PRESSURE: 6589000 84.0403 -32.835 -323.489 -32.8367 -11.944 -114.738 -323.488 -114.738 129.171 GPRESSURE: 6589000 129.642 -34.5157 -208.333 -100.771 51.4425 -80.1636 -334.497 -125.88 114.223 PRESSAVG: 6589000 1.87809 9.65991 -25.146 9.65991 4.30826 -50.4092 -25.146 -50.4092 3.78629 GPRESSAVG: 6589000 2.16817 9.48357 -25.1139 9.65576 4.30568 -50.2778 -24.5825 -50.3178 3.82577 TIMING: 6589000 CPU: 17239.9, 0.00260196/step Wall: 17239.9, 0.00260196/step, 2.46536 hours remaining, 208.644531 MB of memory in use. ENERGY: 6589000 617.8815 1794.2368 1707.4108 107.4847 -212224.1172 18211.3419 0.0000 0.0000 34509.5958 -155276.1657 299.2851 -189785.7615 -155186.1992 300.0819 67.0890 98.4359 559883.0299 3.3242 3.4332 PRESSURE: 6590000 86.723 13.4095 137.059 13.4104 -133.769 83.0133 137.059 83.013 -241.131 GPRESSURE: 6590000 65.9412 18.8401 180.357 -30.1991 -110.816 87.4089 183.238 155.659 -137.807 PRESSAVG: 6590000 -2.15022 22.0427 14.7467 22.0427 -36.6861 30.0384 14.7467 30.0384 22.7394 GPRESSAVG: 6590000 -2.09898 21.5468 14.8493 21.9818 -36.461 30.0613 14.129 30.5038 22.6796 TIMING: 6590000 CPU: 17242.5, 0.00259917/step Wall: 17242.5, 0.00259917/step, 2.46199 hours remaining, 208.644531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6590000 607.2401 1820.2271 1747.5756 104.8245 -212206.9257 18054.5151 0.0000 0.0000 34470.5435 -155401.9997 298.9464 -189872.5432 -155309.7989 299.0724 -96.0591 -60.8941 563605.6019 -5.3656 -5.2935 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6590000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6590000 WRITING COORDINATES TO RESTART FILE AT STEP 6590000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6590000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6591000 132.789 -71.7093 73.3191 -71.7094 -39.267 -77.4779 73.3195 -77.4777 65.8743 GPRESSURE: 6591000 148.261 -31.7807 90.945 -115.404 17.2634 -106.32 133.931 -68.0933 85.5415 PRESSAVG: 6591000 28.3789 0.756753 -15.6829 0.756724 21.8098 -4.26292 -15.6829 -4.26291 -65.6602 GPRESSAVG: 6591000 28.0383 0.941561 -15.6921 0.792751 22.0293 -4.17024 -15.912 -4.592 -65.4702 TIMING: 6591000 CPU: 17245.1, 0.00259896/step Wall: 17245.1, 0.00259896/step, 2.46107 hours remaining, 208.644531 MB of memory in use. ENERGY: 6591000 577.8625 1848.1963 1726.1942 104.9319 -212380.8758 18471.2037 0.0000 0.0000 34626.9322 -155025.5550 300.3027 -189652.4871 -154936.5331 299.8599 53.1322 83.6887 562081.2449 -5.1572 -5.1342 PRESSURE: 6592000 -71.415 107.406 -6.28769 107.404 -33.4213 85.4226 -6.2867 85.4241 120.122 GPRESSURE: 6592000 -38.4457 90.8951 3.16466 145.142 -17.7348 84.287 59.0388 -59.4664 151.934 PRESSAVG: 6592000 22.0454 19.7953 48.8896 19.7954 22.028 -14.8192 48.8896 -14.8192 -15.0468 GPRESSAVG: 6592000 21.7526 20.0437 48.7407 19.7549 21.8077 -14.8534 49.0704 -14.6433 -14.6589 TIMING: 6592000 CPU: 17247.7, 0.00259349/step Wall: 17247.7, 0.00259349/step, 2.45517 hours remaining, 208.644531 MB of memory in use. ENERGY: 6592000 607.3640 1785.9968 1740.2259 102.4363 -212292.8455 18369.9036 0.0000 0.0000 34366.1368 -155320.7821 298.0410 -189686.9188 -155236.7082 300.0034 5.0953 31.9178 562501.9923 9.6755 9.6338 LDB: ============= START OF LOAD BALANCING ============== 17251.6 LDB: ============== END OF LOAD BALANCING =============== 17251.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17251.6 LDB: ============= START OF LOAD BALANCING ============== 17251.9 LDB: Largest compute 5785 load 0.022818 is 19.1% of average load 0.119531 LDB: Average compute 0.001348 is 1.1% of average load 0.119531 LDB: TIME 17251.9 LOAD: AVG 0.119531 MAX 0.165992 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.684 MB LDB: TIME 17251.9 LOAD: AVG 0.119531 MAX 0.165992 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.684 MB LDB: TIME 17251.9 LOAD: AVG 0.119531 MAX 0.165992 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.684 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17251.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17251.9 PRESSURE: 6593000 309.304 148.039 48.4585 148.039 -283.736 -172.122 48.4598 -172.121 -54.0835 GPRESSURE: 6593000 329.651 154.983 58.3443 89.4153 -276.161 -83.2745 13.6355 -234.816 17.3139 PRESSAVG: 6593000 30.2394 17.9044 15.1337 17.9044 -14.7511 -32.1585 15.1337 -32.1585 -16.6813 GPRESSAVG: 6593000 30.4453 17.8293 15.3214 18.2359 -14.8537 -32.3819 14.6536 -32.3595 -16.6814 TIMING: 6593000 CPU: 17250.3, 0.00260398/step Wall: 17250.3, 0.00260398/step, 2.46438 hours remaining, 208.070312 MB of memory in use. ENERGY: 6593000 600.3711 1785.9660 1717.9210 93.4417 -212429.4811 18265.9125 0.0000 0.0000 34624.5792 -155341.2895 300.2823 -189965.8687 -155240.3780 299.0977 -9.5052 23.6014 560915.8925 -0.3977 -0.3632 PRESSURE: 6594000 -133.905 -6.806 -83.471 -6.80695 354.66 167.579 -83.4706 167.579 -143.902 GPRESSURE: 6594000 -125.945 -3.74217 -53.4108 -71.877 432.815 80.8694 -93.2221 269.463 -143.801 PRESSAVG: 6594000 2.89859 5.61475 9.97575 5.61478 -21.4552 -11.7453 9.97573 -11.7453 34.2859 GPRESSAVG: 6594000 2.75836 5.57584 9.75153 4.7073 -21.2126 -12.0158 10.2757 -11.1737 34.0911 TIMING: 6594000 CPU: 17252.9, 0.0025864/step Wall: 17252.9, 0.0025864/step, 2.44702 hours remaining, 208.292969 MB of memory in use. ENERGY: 6594000 608.3663 1759.5325 1736.4812 104.6249 -212102.5761 18161.2317 0.0000 0.0000 34605.5249 -155126.8145 300.1171 -189732.3394 -155026.9568 298.9810 25.6176 54.3565 560842.8360 5.2431 5.2123 PRESSURE: 6595000 195.388 41.1475 115.117 41.1474 87.6699 14.9792 115.117 14.9789 -92.2987 GPRESSURE: 6595000 244.234 99.1201 103.666 24.5558 69.1972 -42.8173 123.496 -1.41095 -21.2852 PRESSAVG: 6595000 -24.0058 -19.6274 16.8198 -19.6274 15.2756 12.4536 16.8198 12.4537 12.5723 GPRESSAVG: 6595000 -23.9559 -19.4969 17.0505 -18.8981 15.0661 12.3393 16.6129 11.9892 12.6779 TIMING: 6595000 CPU: 17255.5, 0.00258598/step Wall: 17255.5, 0.00258598/step, 2.44591 hours remaining, 208.292969 MB of memory in use. ENERGY: 6595000 589.1775 1770.6276 1700.1187 99.4225 -212119.7572 18427.4864 0.0000 0.0000 34389.7182 -155143.2063 298.2455 -189532.9245 -155044.9527 300.0653 63.5864 97.3821 563618.9967 1.2807 1.2627 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6595000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6595000 WRITING COORDINATES TO RESTART FILE AT STEP 6595000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6595000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6596000 -112.063 -64.113 -111.371 -64.112 14.5706 -25.0464 -111.37 -25.0459 -209.291 GPRESSURE: 6596000 -77.8643 -78.5887 -44.6235 28.8307 61.7572 -2.18922 -157.775 -42.3237 -190.823 PRESSAVG: 6596000 1.65024 -2.48195 -12.4309 -2.48198 34.6572 15.08 -12.4308 15.08 -29.579 GPRESSAVG: 6596000 1.75941 -2.8602 -12.7625 -2.3313 34.7431 15.1987 -13.0392 15.2299 -29.601 TIMING: 6596000 CPU: 17258.7, 0.00323903/step Wall: 17258.7, 0.00323903/step, 3.06269 hours remaining, 208.292969 MB of memory in use. ENERGY: 6596000 580.2943 1796.6282 1732.7086 124.9147 -212016.8267 18164.7119 0.0000 0.0000 34691.3950 -154926.1740 300.8618 -189617.5690 -154830.0246 300.0142 -102.2610 -68.9766 563009.7220 2.2428 2.3005 LDB: ============= START OF LOAD BALANCING ============== 17262.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 17262.6 LDB: =============== DONE WITH MIGRATION ================ 17262.6 LDB: ============= START OF LOAD BALANCING ============== 17262.9 LDB: Largest compute 5785 load 0.022573 is 18.9% of average load 0.119468 LDB: Average compute 0.001347 is 1.1% of average load 0.119468 LDB: TIME 17262.9 LOAD: AVG 0.119468 MAX 0.164616 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.105 MB LDB: TIME 17262.9 LOAD: AVG 0.119468 MAX 0.164616 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.309 MB LDB: TIME 17262.9 LOAD: AVG 0.119468 MAX 0.164616 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.309 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17262.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17262.9 PRESSURE: 6597000 -101.148 -29.3594 100.17 -29.3591 -222.015 16.9689 100.17 16.9675 -96.5195 GPRESSURE: 6597000 -100.999 -86.7024 148.799 44.3954 -164.172 -37.8941 68.7059 54.8124 -67.8202 PRESSAVG: 6597000 -10.1024 -21.8674 6.98659 -21.8674 -10.9589 26.0493 6.98661 26.0493 12.0553 GPRESSAVG: 6597000 -9.67642 -21.4933 7.12469 -21.8806 -11.3345 25.8602 7.18643 26.3048 11.9791 TIMING: 6597000 CPU: 17261.3, 0.00260416/step Wall: 17261.3, 0.00260416/step, 2.46166 hours remaining, 209.101562 MB of memory in use. ENERGY: 6597000 593.9642 1751.0927 1734.2626 92.8252 -212007.1825 18092.5626 0.0000 0.0000 34691.2471 -155051.2281 300.8605 -189742.4752 -154956.8468 300.1476 -139.8943 -110.9971 563737.0644 -3.0020 -3.0106 PRESSURE: 6598000 -169.448 182.466 133.521 182.468 255.522 175.747 133.523 175.747 -129.646 GPRESSURE: 6598000 -148.806 154.965 122.198 277.397 271.593 174.284 167.268 100.125 -74.8739 PRESSAVG: 6598000 -13.9744 -11.0718 -15.957 -11.0718 0.852471 10.3949 -15.9569 10.3949 -5.26476 GPRESSAVG: 6598000 -14.2602 -10.8874 -15.5517 -11.2168 0.820004 10.3627 -15.8959 10.2307 -4.9683 TIMING: 6598000 CPU: 17263.9, 0.00258278/step Wall: 17263.9, 0.00258278/step, 2.44072 hours remaining, 209.304688 MB of memory in use. ENERGY: 6598000 587.3303 1720.8879 1739.6971 99.4424 -212465.6021 18302.7744 0.0000 0.0000 34332.6650 -155682.8050 297.7507 -190015.4700 -155585.7164 299.0199 -14.5239 15.9711 563464.9473 -6.1289 -6.1362 PRESSURE: 6599000 101.417 -217.741 -181.453 -217.741 363.263 87.7346 -181.453 87.7352 -125.598 GPRESSURE: 6599000 152.71 -210.453 -121.68 -139.32 350.493 50.203 -225.578 -18.7188 -62.8386 PRESSAVG: 6599000 -12.8029 1.6773 2.63671 1.67729 -4.55128 -14.706 2.63672 -14.706 3.81809 GPRESSAVG: 6599000 -12.8449 1.37463 1.92009 2.0683 -4.40223 -14.7008 3.07088 -14.8209 3.8098 TIMING: 6599000 CPU: 17266.5, 0.00257856/step Wall: 17266.5, 0.00257856/step, 2.43602 hours remaining, 209.507812 MB of memory in use. ENERGY: 6599000 580.5310 1781.9320 1731.9902 102.0609 -212369.0883 18388.4467 0.0000 0.0000 34541.2913 -155242.8362 299.5600 -189784.1275 -155151.0065 298.3438 113.0274 146.7880 560920.3020 -4.5120 -4.4791 PRESSURE: 6600000 215.828 -184.925 -272.121 -184.925 1.94846 21.6434 -272.121 21.6432 107.773 GPRESSURE: 6600000 253.434 -205.081 -320.743 -143.196 -8.35786 -89.2468 -260.87 22.6296 173.013 PRESSAVG: 6600000 35.4673 10.1005 14.3514 10.1005 -28.7548 -19.3094 14.3514 -19.3095 0.177762 GPRESSAVG: 6600000 35.4453 10.5926 14.612 9.70897 -28.8144 -19.5462 14.0316 -19.5747 0.205271 TIMING: 6600000 CPU: 17269, 0.00258021/step Wall: 17269, 0.00258021/step, 2.43686 hours remaining, 209.507812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6600000 625.7588 1843.0972 1740.0629 98.7788 -212668.8639 18646.7858 0.0000 0.0000 34685.2130 -155029.1673 300.8082 -189714.3803 -154939.9470 299.7829 108.5163 139.3631 561872.9410 2.2968 2.2787 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6600000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6600000 WRITING COORDINATES TO RESTART FILE AT STEP 6600000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6600000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 17273 LDB: ============== END OF LOAD BALANCING =============== 17273 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17273 LDB: ============= START OF LOAD BALANCING ============== 17273.3 LDB: Largest compute 5785 load 0.021747 is 18.2% of average load 0.119632 LDB: Average compute 0.001342 is 1.1% of average load 0.119632 LDB: TIME 17273.3 LOAD: AVG 0.119632 MAX 0.163157 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.047 MB LDB: TIME 17273.3 LOAD: AVG 0.119632 MAX 0.163157 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.047 MB LDB: TIME 17273.3 LOAD: AVG 0.119632 MAX 0.163157 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.047 MB LDB: ============== END OF LOAD BALANCING =============== 17273.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17273.3 PRESSURE: 6601000 95.8687 -22.0191 90.5231 -22.0184 -154.697 16.7623 90.5226 16.7633 51.9122 GPRESSURE: 6601000 144.089 -19.1355 6.23472 -49.841 -86.7658 71.9627 56.1708 -50.1483 30.3876 PRESSAVG: 6601000 3.35057 1.74053 -25.4545 1.74049 -20.9026 23.2785 -25.4545 23.2785 21.0085 GPRESSAVG: 6601000 3.36832 1.88747 -25.2055 1.41253 -20.6989 23.4136 -25.8425 23.354 20.9896 TIMING: 6601000 CPU: 17271.7, 0.00263899/step Wall: 17271.7, 0.00263899/step, 2.49165 hours remaining, 209.609375 MB of memory in use. ENERGY: 6601000 633.3085 1796.3556 1690.6652 98.0107 -212667.3085 18412.8021 0.0000 0.0000 34510.3964 -155525.7700 299.2921 -190036.1664 -155429.9573 299.4918 -2.3053 29.2370 561755.5893 1.1522 1.2197 PRESSURE: 6602000 -192.313 -18.8783 32.6953 -18.8788 284.165 193.867 32.6971 193.866 32.824 GPRESSURE: 6602000 -140.252 24.9318 -49.2537 -118.228 279.596 226.589 56.091 192.351 98.5099 PRESSAVG: 6602000 -38.5915 -47.4296 37.66 -47.4296 20.3834 24.451 37.6599 24.451 15.0083 GPRESSAVG: 6602000 -38.5405 -47.5501 37.8435 -47.2274 20.6191 24.4456 38.3939 24.8494 14.9492 TIMING: 6602000 CPU: 17274.3, 0.00258705/step Wall: 17274.3, 0.00258705/step, 2.44189 hours remaining, 209.679688 MB of memory in use. ENERGY: 6602000 578.8920 1799.9697 1739.7117 98.8207 -212213.1005 18301.9940 0.0000 0.0000 34363.0432 -155330.6692 298.0141 -189693.7124 -155235.6639 298.6646 41.5589 79.2848 562279.7295 -1.0666 -0.9907 PRESSURE: 6603000 -209.267 18.6845 59.3834 18.685 84.0254 -10.3326 59.3827 -10.3327 176.193 GPRESSURE: 6603000 -170.304 40.4646 -1.58442 -80.9066 99.7168 -59.281 68.4658 -3.21506 230.071 PRESSAVG: 6603000 10.1578 14.8946 -12.2361 14.8946 19.554 -12.2136 -12.2361 -12.2136 -32.2924 GPRESSAVG: 6603000 10.026 14.9592 -12.3208 14.9931 19.4468 -11.6225 -12.7108 -13.0222 -32.0536 TIMING: 6603000 CPU: 17276.8, 0.00258327/step Wall: 17276.8, 0.00258327/step, 2.4376 hours remaining, 209.679688 MB of memory in use. ENERGY: 6603000 607.8055 1776.3778 1687.6486 92.0511 -212462.5602 18392.5339 0.0000 0.0000 34570.2608 -155335.8826 299.8112 -189906.1434 -155251.6392 299.1799 16.9841 53.1612 561706.1859 -0.8602 -0.8602 PRESSURE: 6604000 190.57 71.9635 -193.202 71.9644 -148.508 44.5681 -193.202 44.5684 -17.7965 GPRESSURE: 6604000 255.257 75.2322 -201.564 -21.6801 -105.511 24.6608 -104.465 76.3933 -33.7522 PRESSAVG: 6604000 6.86436 -34.8017 -16.8179 -34.8017 10.6385 0.548125 -16.818 0.548081 26.1869 GPRESSAVG: 6604000 7.09869 -35.0404 -17.0316 -34.5947 10.5238 0.350312 -16.596 1.08028 26.1688 TIMING: 6604000 CPU: 17279.4, 0.00257547/step Wall: 17279.4, 0.00257547/step, 2.42953 hours remaining, 209.679688 MB of memory in use. ENERGY: 6604000 591.6933 1778.1903 1703.8858 113.3889 -211954.3696 18121.2620 0.0000 0.0000 34497.2531 -155148.6963 299.1781 -189645.9493 -155062.4317 299.5373 8.0884 38.6646 561252.2132 14.5633 14.5971 LDB: ============= START OF LOAD BALANCING ============== 17283.4 LDB: ============== END OF LOAD BALANCING =============== 17283.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17283.4 LDB: ============= START OF LOAD BALANCING ============== 17283.6 LDB: Largest compute 5795 load 0.021674 is 18.1% of average load 0.119518 LDB: Average compute 0.001347 is 1.1% of average load 0.119518 LDB: TIME 17283.6 LOAD: AVG 0.119518 MAX 0.163006 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.559 MB LDB: TIME 17283.6 LOAD: AVG 0.119518 MAX 0.163006 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.676 MB LDB: TIME 17283.6 LOAD: AVG 0.119518 MAX 0.163006 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.676 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17283.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17283.6 PRESSURE: 6605000 173.813 -1.06587 -6.03147 -1.06586 44.767 -161.104 -6.03304 -161.104 -79.5141 GPRESSURE: 6605000 183.915 39.4433 -45.6113 -35.6038 105.429 -133.751 -22.2943 -200.56 -52.7307 PRESSAVG: 6605000 -4.95439 -24.7068 -36.1467 -24.7068 -16.1599 2.13714 -36.1467 2.13706 9.77504 GPRESSAVG: 6605000 -5.22308 -24.4881 -36.6892 -25.1031 -15.9499 2.12213 -35.7231 2.39851 9.83108 TIMING: 6605000 CPU: 17282, 0.00260173/step Wall: 17282, 0.00260173/step, 2.45358 hours remaining, 208.519531 MB of memory in use. ENERGY: 6605000 600.9840 1790.9697 1717.8825 96.4364 -212663.6168 18433.2008 0.0000 0.0000 34570.4647 -155453.6786 299.8130 -190024.1434 -155369.3520 299.2250 46.3554 78.8709 560542.6169 -3.7797 -3.7806 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6605000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6605000 WRITING COORDINATES TO RESTART FILE AT STEP 6605000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6605000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6606000 -156.001 113.117 54.743 113.118 -141.474 -73.7293 54.742 -73.7293 -82.9018 GPRESSURE: 6606000 -142.866 163.384 58.2385 72.3461 -130.405 13.8519 93.3623 -95.4136 1.27164 PRESSAVG: 6606000 9.75323 5.63081 -18.9073 5.63085 -4.64415 -1.49137 -18.9073 -1.4914 -2.88155 GPRESSAVG: 6606000 9.72947 6.31648 -18.6781 5.14594 -4.71138 -1.28738 -19.1347 -1.8649 -2.9557 TIMING: 6606000 CPU: 17284.8, 0.00275487/step Wall: 17284.8, 0.00275487/step, 2.59723 hours remaining, 208.519531 MB of memory in use. ENERGY: 6606000 617.2373 1840.3664 1692.0170 97.5296 -212508.9721 18012.0262 0.0000 0.0000 34470.6216 -155779.1740 298.9471 -190249.7956 -155683.3214 298.8889 -126.7921 -90.6665 561083.6388 0.7425 0.6875 PRESSURE: 6607000 -160.598 -82.8002 104.716 -82.8002 -381.657 -56.2696 104.716 -56.2702 -204.603 GPRESSURE: 6607000 -82.2668 -4.99936 78.6334 -117.388 -406.64 -28.5221 215.997 -121.354 -163.828 PRESSAVG: 6607000 -48.6606 -0.949514 -19.7799 -0.9495 23.0839 -19.6218 -19.7799 -19.6218 25.1981 GPRESSAVG: 6607000 -48.6504 -1.3331 -19.3338 -0.448667 23.188 -19.7942 -20.3513 -19.6677 25.095 TIMING: 6607000 CPU: 17287.4, 0.00258429/step Wall: 17287.4, 0.00258429/step, 2.43569 hours remaining, 208.519531 MB of memory in use. ENERGY: 6607000 623.1880 1783.6478 1718.1006 110.7546 -212298.2377 17981.2052 0.0000 0.0000 34680.8702 -155400.4713 300.7705 -190081.3415 -155303.7174 298.7623 -248.9526 -217.5782 562363.5368 -0.1262 -0.1225 PRESSURE: 6608000 18.1131 145.431 -39.9272 145.43 -5.57727 -12.715 -39.9264 -12.7142 -204.785 GPRESSURE: 6608000 49.5982 101.843 -67.6482 102.765 67.5532 -28.0538 -17.0697 -3.72277 -212.397 PRESSAVG: 6608000 43.2777 -18.1581 -25.5696 -18.1581 -22.3391 13.8244 -25.5696 13.8244 -17.3141 GPRESSAVG: 6608000 43.2078 -18.2873 -25.6208 -18.2619 -22.4961 13.5162 -25.4791 13.7116 -17.4794 TIMING: 6608000 CPU: 17290, 0.00258917/step Wall: 17290, 0.00258917/step, 2.43957 hours remaining, 208.519531 MB of memory in use. ENERGY: 6608000 583.1813 1827.7452 1701.3078 104.4680 -212130.2560 18116.6774 0.0000 0.0000 34396.6121 -155400.2642 298.3053 -189796.8763 -155308.2533 299.1820 -64.0832 -31.7484 563031.5977 1.2082 1.0774 LDB: ============= START OF LOAD BALANCING ============== 17293.9 LDB: ============== END OF LOAD BALANCING =============== 17293.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17293.9 LDB: ============= START OF LOAD BALANCING ============== 17294.1 LDB: Largest compute 5795 load 0.021179 is 17.7% of average load 0.119615 LDB: Average compute 0.001344 is 1.1% of average load 0.119615 LDB: TIME 17294.1 LOAD: AVG 0.119615 MAX 0.164834 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.898 MB LDB: TIME 17294.1 LOAD: AVG 0.119615 MAX 0.164834 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.898 MB LDB: TIME 17294.1 LOAD: AVG 0.119615 MAX 0.164834 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.898 MB LDB: ============== END OF LOAD BALANCING =============== 17294.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17294.2 PRESSURE: 6609000 140.783 -113.561 -107.186 -113.561 -254.691 93.0765 -107.186 93.076 -128.16 GPRESSURE: 6609000 182.428 -167.401 -63.915 -164.709 -245.829 22.3891 -168.856 204.809 -88.4774 PRESSAVG: 6609000 4.93449 -30.292 -22.4202 -30.292 -17.3437 23.0102 -22.4202 23.0101 -3.35505 GPRESSAVG: 6609000 4.83989 -29.9286 -22.2782 -30.4484 -17.1594 22.8807 -22.1314 23.2936 -3.45761 TIMING: 6609000 CPU: 17292.6, 0.00260352/step Wall: 17292.6, 0.00260352/step, 2.45237 hours remaining, 207.355469 MB of memory in use. ENERGY: 6609000 598.1134 1791.4325 1728.3880 99.6834 -212412.9189 18257.0919 0.0000 0.0000 34483.9993 -155454.2103 299.0631 -189938.2096 -155366.0682 299.1441 -80.6893 -50.6260 561375.9028 -5.2548 -5.2590 PRESSURE: 6610000 86.8757 -4.13308 -121.418 -4.13434 130.329 -5.46257 -121.417 -5.46297 -116.024 GPRESSURE: 6610000 156.697 -54.8851 -136.766 -6.21182 121.884 44.0812 -195.929 -59.5662 -71.867 PRESSAVG: 6610000 -12.8341 11.6762 -33.444 11.6762 -0.651116 7.69902 -33.444 7.699 -5.65583 GPRESSAVG: 6610000 -12.8091 11.6257 -34.1297 11.9857 -0.750087 7.98904 -32.9974 7.38348 -5.70776 TIMING: 6610000 CPU: 17295.1, 0.00258794/step Wall: 17295.1, 0.00258794/step, 2.43698 hours remaining, 207.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6610000 634.5965 1771.3860 1713.0708 108.3249 -212924.2465 18470.2031 0.0000 0.0000 34688.8989 -155537.7662 300.8401 -190226.6651 -155446.4070 298.6717 33.7272 68.9046 560572.6641 -6.3804 -6.4223 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6610000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6610000 WRITING COORDINATES TO RESTART FILE AT STEP 6610000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6610000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6611000 -122.708 155.518 -23.6451 155.518 231.915 -74.7028 -23.645 -74.7033 -161.185 GPRESSURE: 6611000 -82.9887 124.175 -41.1944 162.166 232.698 -100.288 17.3476 -93.1489 -96.9256 PRESSAVG: 6611000 28.3341 26.8665 -29.7485 26.8665 41.341 -14.7165 -29.7485 -14.7165 -46.7922 GPRESSAVG: 6611000 28.5291 26.273 -29.1466 27.19 41.002 -14.6232 -30.0753 -14.5031 -46.8081 TIMING: 6611000 CPU: 17297.9, 0.0027641/step Wall: 17297.9, 0.0027641/step, 2.6021 hours remaining, 207.558594 MB of memory in use. ENERGY: 6611000 601.2881 1781.2680 1755.5951 95.2984 -212092.9306 18039.8625 0.0000 0.0000 34616.7821 -155202.8364 300.2147 -189819.6185 -155109.6961 299.5276 -17.3258 17.5946 561910.9596 7.6276 7.5743 PRESSURE: 6612000 60.936 -24.299 -136.711 -24.2989 -172.466 43.726 -136.71 43.7254 -128.128 GPRESSURE: 6612000 120.235 47.2479 -218.644 -15.6324 -173.323 -15.6581 -49.9377 49.0378 -92.8467 PRESSAVG: 6612000 -19.8339 -14.1261 6.02795 -14.1261 28.8272 21.7231 6.02794 21.7231 -1.19975 GPRESSAVG: 6612000 -19.8862 -13.7941 5.48655 -14.693 28.7943 21.1931 6.27109 21.5567 -1.15762 TIMING: 6612000 CPU: 17300.5, 0.0025955/step Wall: 17300.5, 0.0025955/step, 2.44265 hours remaining, 207.558594 MB of memory in use. ENERGY: 6612000 609.2609 1755.4366 1718.2042 111.6048 -212274.2618 18187.4977 0.0000 0.0000 34593.1958 -155299.0619 300.0101 -189892.2576 -155196.4813 299.4078 -79.8859 -48.6450 562302.5598 2.5979 2.5835 LDB: ============= START OF LOAD BALANCING ============== 17304.4 LDB: ============== END OF LOAD BALANCING =============== 17304.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17304.4 LDB: ============= START OF LOAD BALANCING ============== 17304.7 LDB: Largest compute 5795 load 0.019941 is 16.7% of average load 0.119576 LDB: Average compute 0.001339 is 1.1% of average load 0.119576 LDB: TIME 17304.7 LOAD: AVG 0.119576 MAX 0.163823 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.359 MB LDB: TIME 17304.7 LOAD: AVG 0.119576 MAX 0.163823 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.363 MB LDB: TIME 17304.7 LOAD: AVG 0.119576 MAX 0.163823 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.363 MB LDB: ============== END OF LOAD BALANCING =============== 17304.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17304.7 PRESSURE: 6613000 130.228 40.8667 -62.2921 40.8665 -76.9902 41.2979 -62.2919 41.296 18.736 GPRESSURE: 6613000 141.496 133.633 -6.70513 18.4298 -45.2965 -47.7224 -115.439 82.5622 84.9461 PRESSAVG: 6613000 -39.8604 0.654047 1.2263 0.654049 18.2219 9.26097 1.22628 9.26098 27.5583 GPRESSAVG: 6613000 -39.9379 0.496983 1.61863 1.09673 18.3783 9.46722 1.17539 9.70496 27.7212 TIMING: 6613000 CPU: 17303.1, 0.00260418/step Wall: 17303.1, 0.00260418/step, 2.4501 hours remaining, 210.214844 MB of memory in use. ENERGY: 6613000 597.8761 1789.2227 1719.0062 96.0442 -212088.8356 18275.3872 0.0000 0.0000 34454.6442 -155156.6550 298.8085 -189611.2992 -155057.7416 299.2508 23.9913 60.3820 562831.7753 1.9733 2.0539 PRESSURE: 6614000 287.893 -61.259 -66.3138 -61.2595 -168.435 -136.755 -66.3145 -136.756 4.68063 GPRESSURE: 6614000 264.716 -2.95961 -44.3506 -57.3284 -109.64 -126.471 -132.056 -71.3259 59.8705 PRESSAVG: 6614000 -20.5997 22.1547 -4.55211 22.1547 -15.291 1.56213 -4.55211 1.56217 37.764 GPRESSAVG: 6614000 -20.6407 22.6274 -4.03113 21.8478 -15.3062 1.76139 -4.9395 1.46609 37.9127 TIMING: 6614000 CPU: 17305.7, 0.00258603/step Wall: 17305.7, 0.00258603/step, 2.43231 hours remaining, 210.417969 MB of memory in use. ENERGY: 6614000 612.1218 1765.5844 1732.0372 113.5282 -212149.1571 18216.1512 0.0000 0.0000 34718.4435 -154991.2908 301.0963 -189709.7343 -154888.5642 299.9065 41.3797 71.6490 561798.7425 0.6245 0.6553 PRESSURE: 6615000 118.138 91.7498 54.3352 91.7498 150.82 23.6551 54.3352 23.6553 55.3827 GPRESSURE: 6615000 120.526 208.224 82.7562 1.95146 228.892 68.6473 56.2252 -28.874 69.2022 PRESSAVG: 6615000 25.7645 4.45965 -29.7931 4.45964 -25.8976 -8.16527 -29.7931 -8.16529 -4.18025 GPRESSAVG: 6615000 26.2055 3.72774 -29.9432 4.74454 -26.0703 -7.99237 -29.4488 -7.97012 -4.50533 TIMING: 6615000 CPU: 17308.3, 0.00259285/step Wall: 17308.3, 0.00259285/step, 2.438 hours remaining, 210.417969 MB of memory in use. ENERGY: 6615000 608.0180 1759.9028 1722.7539 109.6821 -212798.1052 18535.5612 0.0000 0.0000 34536.5585 -155525.6287 299.5189 -190062.1872 -155428.2606 299.3228 108.1135 139.5400 561593.2944 -1.4378 -1.4567 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6615000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6615000 WRITING COORDINATES TO RESTART FILE AT STEP 6615000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6615000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6616000 -62.4631 86.4869 -156.62 86.4872 98.0032 -14.8875 -156.62 -14.8871 -7.68997 GPRESSURE: 6616000 -73.3206 145.445 -180.927 -30.3265 126.489 -51.8481 -113.53 36.6567 64.6929 PRESSAVG: 6616000 35.6691 -0.212283 -1.15568 -0.212221 5.72262 0.45253 -1.1557 0.452625 -15.203 GPRESSAVG: 6616000 35.4897 -0.119028 -0.785452 -0.406614 5.83114 0.452442 -1.01676 0.223247 -14.9403 TIMING: 6616000 CPU: 17310.9, 0.00265336/step Wall: 17310.9, 0.00265336/step, 2.49415 hours remaining, 210.558594 MB of memory in use. ENERGY: 6616000 605.1514 1737.5429 1700.2705 98.7903 -212207.4580 18352.3416 0.0000 0.0000 34521.7144 -155191.6470 299.3902 -189713.3614 -155099.2254 299.2214 9.2834 39.2870 562506.4373 8.7296 8.7935 LDB: ============= START OF LOAD BALANCING ============== 17314.9 LDB: ============== END OF LOAD BALANCING =============== 17314.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17314.9 LDB: ============= START OF LOAD BALANCING ============== 17315.1 LDB: Largest compute 5795 load 0.020629 is 17.2% of average load 0.119613 LDB: Average compute 0.001341 is 1.1% of average load 0.119613 LDB: TIME 17315.1 LOAD: AVG 0.119613 MAX 0.165449 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.586 MB LDB: TIME 17315.1 LOAD: AVG 0.119613 MAX 0.165449 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.605 MB LDB: TIME 17315.1 LOAD: AVG 0.119613 MAX 0.165449 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.605 MB LDB: ============== END OF LOAD BALANCING =============== 17315.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17315.1 PRESSURE: 6617000 218.597 -248.897 6.13023 -248.897 172.311 -22.068 6.1301 -22.0694 -114.541 GPRESSURE: 6617000 252.977 -282.749 -13.4353 -262.452 207.323 -18.8828 41.1837 -42.6326 -86.2671 PRESSAVG: 6617000 28.6192 2.83731 18.1918 2.83737 -0.812815 -7.14592 18.1918 -7.14592 -17.0982 GPRESSAVG: 6617000 28.7641 3.00042 17.9686 3.13541 -1.11979 -7.0142 18.0969 -6.83491 -17.2486 TIMING: 6617000 CPU: 17313.5, 0.00259957/step Wall: 17313.5, 0.00259957/step, 2.44287 hours remaining, 208.265625 MB of memory in use. ENERGY: 6617000 602.7613 1776.7915 1712.4588 95.6952 -212543.7635 18303.1494 0.0000 0.0000 34783.1518 -155269.7556 301.6575 -190052.9074 -155179.5436 299.8424 92.1224 124.6778 559787.7163 3.5694 3.4652 PRESSURE: 6618000 -190.799 -18.3922 -110.177 -18.3926 -44.6696 -45.7908 -110.178 -45.7913 -246.97 GPRESSURE: 6618000 -141.312 44.8433 -66.1281 32.7003 -31.1775 -58.2171 -98.809 -95.5397 -221.879 PRESSAVG: 6618000 17.0498 4.25085 17.6847 4.25089 14.3044 31.3449 17.6847 31.3448 -10.1457 GPRESSAVG: 6618000 16.9122 4.4989 18.1062 4.36063 14.3484 31.575 17.3873 31.0311 -9.92252 TIMING: 6618000 CPU: 17316.1, 0.00257846/step Wall: 17316.1, 0.00257846/step, 2.42232 hours remaining, 208.707031 MB of memory in use. ENERGY: 6618000 609.9098 1721.7331 1736.7044 98.4442 -211975.0201 17885.4749 0.0000 0.0000 34465.0498 -155457.7039 298.8988 -189922.7537 -155362.5128 299.2084 -160.8131 -131.4564 562194.1937 7.0695 7.1127 PRESSURE: 6619000 -248.033 -89.4683 -2.40856 -89.4671 70.5015 10.1006 -2.40851 10.1015 -42.7124 GPRESSURE: 6619000 -181.706 -83.3761 -141.181 -32.7101 97.1249 79.1066 115.991 -57.1189 -42.4537 PRESSAVG: 6619000 -0.0161902 2.77648 16.4569 2.77647 47.2685 11.5564 16.457 11.5564 -43.2486 GPRESSAVG: 6619000 -0.0473243 2.73692 16.2581 3.19705 47.6413 12.1811 16.5288 11.3366 -43.8085 TIMING: 6619000 CPU: 17318.7, 0.00257937/step Wall: 17318.7, 0.00257937/step, 2.42246 hours remaining, 208.707031 MB of memory in use. ENERGY: 6619000 565.5401 1814.9431 1696.5261 106.8315 -212126.7676 18085.3972 0.0000 0.0000 34460.6880 -155396.8416 298.8610 -189857.5296 -155311.0923 299.4050 -73.4146 -42.3448 562224.1083 1.3346 1.2618 PRESSURE: 6620000 91.9119 38.4949 -81.0134 38.4934 -6.42178 40.1668 -81.0133 40.1659 111.22 GPRESSURE: 6620000 135.6 66.7896 -72.3286 -17.9857 35.4566 64.5516 -95.9179 -3.01977 109.234 PRESSAVG: 6620000 17.113 17.1188 12.354 17.1188 -14.9156 0.682288 12.354 0.682305 -2.33643 GPRESSAVG: 6620000 17.2285 17.1735 12.4137 16.6957 -14.5474 0.0248357 12.4081 0.880992 -2.70416 TIMING: 6620000 CPU: 17321.3, 0.00258121/step Wall: 17321.3, 0.00258121/step, 2.42346 hours remaining, 208.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6620000 622.2452 1820.1673 1687.2532 98.5594 -212071.8937 18195.7656 0.0000 0.0000 34453.7320 -155194.1710 298.8006 -189647.9029 -155104.6276 299.4091 65.5699 93.4302 561059.4160 -0.0463 -0.0077 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6620000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6620000 WRITING COORDINATES TO RESTART FILE AT STEP 6620000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6620000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 17325.2 LDB: ============== END OF LOAD BALANCING =============== 17325.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17325.2 LDB: ============= START OF LOAD BALANCING ============== 17325.5 LDB: Largest compute 5795 load 0.022127 is 18.5% of average load 0.119612 LDB: Average compute 0.001341 is 1.1% of average load 0.119612 LDB: TIME 17325.5 LOAD: AVG 0.119612 MAX 0.166497 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.098 MB LDB: TIME 17325.5 LOAD: AVG 0.119612 MAX 0.166497 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.117 MB LDB: TIME 17325.5 LOAD: AVG 0.119612 MAX 0.166497 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.117 MB LDB: ============== END OF LOAD BALANCING =============== 17325.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17325.5 PRESSURE: 6621000 -204.84 64.2909 102.888 64.2911 -42.2694 287.458 102.889 287.458 -83.23 GPRESSURE: 6621000 -174.122 50.8575 55.8091 23.1167 -13.8224 228.631 148.679 312.863 -48.5061 PRESSAVG: 6621000 13.3965 -7.5369 29.4636 -7.53692 -5.7914 26.8392 29.4636 26.8392 8.15966 GPRESSAVG: 6621000 13.2134 -7.48471 29.6158 -7.6585 -5.9985 26.6483 29.2538 27.2141 8.50789 TIMING: 6621000 CPU: 17323.9, 0.00261369/step Wall: 17323.9, 0.00261369/step, 2.45324 hours remaining, 209.574219 MB of memory in use. ENERGY: 6621000 603.7400 1757.5894 1734.9767 91.3914 -212344.2109 18166.9965 0.0000 0.0000 34716.6773 -155272.8395 301.0810 -189989.5168 -155177.7671 299.7373 -110.1132 -78.8168 560741.0647 5.2549 5.2409 PRESSURE: 6622000 -255.166 25.032 -116.148 25.0322 66.9357 -25.2555 -116.149 -25.255 -72.5361 GPRESSURE: 6622000 -243.302 40.8943 -166.948 49.6968 126.142 1.21796 -119.999 -50.2452 -61.0165 PRESSAVG: 6622000 1.08854 19.0461 8.39733 19.0461 -20.6541 -12.2742 8.39731 -12.2742 29.95 GPRESSAVG: 6622000 1.24235 18.4389 8.01934 18.7974 -20.581 -12.0039 8.92047 -12.8214 29.7376 TIMING: 6622000 CPU: 17326.5, 0.00258783/step Wall: 17326.5, 0.00258783/step, 2.42824 hours remaining, 209.644531 MB of memory in use. ENERGY: 6622000 633.2240 1807.8025 1694.3450 95.9706 -212592.1913 18190.1661 0.0000 0.0000 34650.8075 -155519.8756 300.5098 -190170.6831 -155426.9972 299.3811 -86.9222 -59.3922 560414.5128 3.4615 3.4663 PRESSURE: 6623000 -4.74592 8.78349 -13.0997 8.78272 44.4346 -110.622 -13.1003 -110.622 56.4932 GPRESSURE: 6623000 42.2744 -46.9193 6.01307 78.1562 87.6398 -20.158 -17.873 -130.999 79.2486 PRESSAVG: 6623000 -0.887504 -18.8598 -24.048 -18.8597 2.25807 -6.07218 -24.048 -6.07218 22.8401 GPRESSAVG: 6623000 -0.685819 -18.7433 -24.0547 -18.7943 2.26627 -5.95278 -24.321 -5.85051 22.8546 TIMING: 6623000 CPU: 17329.1, 0.00258891/step Wall: 17329.1, 0.00258891/step, 2.42854 hours remaining, 209.644531 MB of memory in use. ENERGY: 6623000 597.7669 1723.9325 1699.9852 97.6217 -212518.6620 18328.3463 0.0000 0.0000 34467.1039 -155603.9057 298.9166 -190071.0096 -155506.5267 299.0628 32.0606 69.7209 561969.8191 8.0702 8.1450 PRESSURE: 6624000 27.427 -148.624 159.336 -148.625 -60.1514 20.2186 159.336 20.2176 -260.694 GPRESSURE: 6624000 29.5847 -122.805 125.717 -102.747 11.0551 -41.7004 175.556 43.1139 -235.118 PRESSAVG: 6624000 -34.5655 -16.0479 2.74245 -16.0479 13.9918 21.8903 2.74246 21.8903 20.2763 GPRESSAVG: 6624000 -34.6548 -16.6209 2.6941 -15.6353 13.832 21.4149 2.9995 22.235 20.4189 TIMING: 6624000 CPU: 17331.7, 0.00259276/step Wall: 17331.7, 0.00259276/step, 2.43144 hours remaining, 209.664062 MB of memory in use. ENERGY: 6624000 581.4172 1744.6926 1722.5806 103.0509 -212152.3275 18071.5144 0.0000 0.0000 34670.0751 -155258.9966 300.6769 -189929.0717 -155163.2261 299.1527 -97.8063 -64.8262 561915.3253 -0.0991 -0.1346 LDB: ============= START OF LOAD BALANCING ============== 17335.6 LDB: ============== END OF LOAD BALANCING =============== 17335.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17335.6 LDB: ============= START OF LOAD BALANCING ============== 17335.9 LDB: Largest compute 5795 load 0.021991 is 18.4% of average load 0.119525 LDB: Average compute 0.001338 is 1.1% of average load 0.119525 LDB: TIME 17335.9 LOAD: AVG 0.119525 MAX 0.165553 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.359 MB LDB: TIME 17335.9 LOAD: AVG 0.119525 MAX 0.165553 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.363 MB LDB: TIME 17335.9 LOAD: AVG 0.119525 MAX 0.165553 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.363 MB LDB: ============== END OF LOAD BALANCING =============== 17335.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17335.9 PRESSURE: 6625000 -36.695 169.417 -26.6864 169.418 -59.2643 -57.7359 -26.6868 -57.7356 -55.9447 GPRESSURE: 6625000 0.571608 132.967 4.15172 65.9092 16.1343 45.9231 -73.9535 -57.2425 -62.1418 PRESSAVG: 6625000 10.7438 -1.09408 23.9697 -1.09408 -24.7268 -6.88352 23.9697 -6.88354 17.4455 GPRESSAVG: 6625000 10.4264 -0.657578 24.2501 -1.29066 -24.6761 -6.86815 23.5512 -6.998 17.5533 TIMING: 6625000 CPU: 17334.3, 0.00259423/step Wall: 17334.3, 0.00259423/step, 2.43209 hours remaining, 208.117188 MB of memory in use. ENERGY: 6625000 631.1789 1800.2786 1720.9660 102.1381 -212085.3200 18375.1705 0.0000 0.0000 34302.8633 -155152.7245 297.4922 -189455.5878 -155057.8703 299.6035 -50.6346 -15.1453 563319.8409 1.1542 1.1012 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6625000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6625000 WRITING COORDINATES TO RESTART FILE AT STEP 6625000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6625000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6626000 18.0935 35.3407 54.232 35.3397 -332.811 41.5228 54.232 41.5235 -97.9777 GPRESSURE: 6626000 72.7144 26.0144 87.6777 32.7187 -326.601 35.1005 58.3371 27.2574 -52.5746 PRESSAVG: 6626000 6.77692 -13.1139 0.681802 -13.1139 -3.09872 -11.2952 0.681806 -11.2951 -8.39479 GPRESSAVG: 6626000 7.0576 -13.41 0.467052 -13.0606 -3.18667 -11.6472 1.09523 -11.4097 -8.47608 TIMING: 6626000 CPU: 17336.9, 0.00264143/step Wall: 17336.9, 0.00264143/step, 2.47561 hours remaining, 208.117188 MB of memory in use. ENERGY: 6626000 590.6185 1769.3328 1713.9373 107.1736 -211905.6957 17994.9227 0.0000 0.0000 34492.1235 -155237.5872 299.1336 -189729.7108 -155146.1633 299.5423 -137.5650 -102.1538 561703.9213 -1.5722 -1.5350 PRESSURE: 6627000 -31.5556 22.2949 51.1004 22.2943 65.6504 -3.99483 51.1008 -3.99523 -61.7777 GPRESSURE: 6627000 22.658 77.4077 -40.1037 27.9291 78.1436 -14.5812 14.3534 -19.1568 -28.4254 PRESSAVG: 6627000 10.3378 -11.0058 -1.74861 -11.0058 7.05079 6.17186 -1.7486 6.17184 -23.7259 GPRESSAVG: 6627000 10.3024 -10.6126 -2.05689 -11.6213 7.10852 6.01955 -1.6197 6.23558 -23.71 TIMING: 6627000 CPU: 17339.5, 0.00256687/step Wall: 17339.5, 0.00256687/step, 2.40502 hours remaining, 208.117188 MB of memory in use. ENERGY: 6627000 642.1512 1796.7051 1702.2842 101.6621 -211899.1653 18233.6554 0.0000 0.0000 34555.3403 -154867.3670 299.6818 -189422.7072 -154782.7571 300.0322 -9.2276 24.1254 562697.6512 -2.1124 -2.0997 PRESSURE: 6628000 -134.331 -113.583 45.7032 -113.583 42.2097 -65.9979 45.7037 -65.9993 -159.515 GPRESSURE: 6628000 -58.1593 -177.722 62.0152 -44.2672 42.6541 -34.8055 -42.8732 -88.228 -139.173 PRESSAVG: 6628000 -16.237 9.18152 -25.069 9.18153 39.3681 23.5488 -25.0689 23.5488 -2.89697 GPRESSAVG: 6628000 -16.0467 9.2466 -24.9458 9.04193 39.6948 23.4518 -25.1871 23.5677 -3.3473 TIMING: 6628000 CPU: 17342, 0.00257475/step Wall: 17342, 0.00257475/step, 2.41168 hours remaining, 208.117188 MB of memory in use. ENERGY: 6628000 624.1735 1762.3680 1716.0008 118.5525 -212339.2026 18128.7822 0.0000 0.0000 34497.5209 -155491.8048 299.1804 -189989.3257 -155396.3285 299.9117 -83.8786 -51.5594 561006.8138 6.7447 6.7670 LDB: ============= START OF LOAD BALANCING ============== 17346 LDB: ============== END OF LOAD BALANCING =============== 17346 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17346 LDB: ============= START OF LOAD BALANCING ============== 17346.2 LDB: Largest compute 5795 load 0.022175 is 18.5% of average load 0.119661 LDB: Average compute 0.001341 is 1.1% of average load 0.119661 LDB: TIME 17346.2 LOAD: AVG 0.119661 MAX 0.162916 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.578 MB LDB: TIME 17346.2 LOAD: AVG 0.119661 MAX 0.162916 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.785 MB LDB: TIME 17346.2 LOAD: AVG 0.119661 MAX 0.162916 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.785 MB LDB: ============== END OF LOAD BALANCING =============== 17346.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17346.2 PRESSURE: 6629000 -71.2952 70.6751 -90.7504 70.6749 -94.4236 -21.5348 -90.752 -21.5352 -202.155 GPRESSURE: 6629000 -50.8328 90.5728 -83.6489 98.7855 -86.0884 -100.515 -95.7749 45.7546 -131.169 PRESSAVG: 6629000 21.6184 11.9388 12.9025 11.9388 7.64327 -29.4812 12.9025 -29.4812 -5.83212 GPRESSAVG: 6629000 21.5341 11.9925 13.7238 11.9777 7.49415 -29.1965 12.2935 -29.8564 -5.67253 TIMING: 6629000 CPU: 17344.6, 0.00259999/step Wall: 17344.6, 0.00259999/step, 2.4346 hours remaining, 208.550781 MB of memory in use. ENERGY: 6629000 628.9704 1771.5750 1725.6504 106.0098 -212222.5510 18209.9566 0.0000 0.0000 34508.2340 -155272.1548 299.2733 -189780.3888 -155180.6834 298.7103 -122.6247 -89.3633 561176.7339 7.8099 7.7852 PRESSURE: 6630000 74.1599 15.1958 122.085 15.1956 100.241 -252.433 122.084 -252.433 95.7185 GPRESSURE: 6630000 94.1542 -4.34192 124.356 -38.9103 120.027 -339.504 104.352 -249.726 153.894 PRESSAVG: 6630000 35.0946 -8.04099 -33.5853 -8.04097 -7.51455 -33.3123 -33.5853 -33.3122 -0.340047 GPRESSAVG: 6630000 35.1314 -7.98923 -34.1065 -8.08792 -7.51158 -33.2853 -32.9772 -33.6504 -0.34287 TIMING: 6630000 CPU: 17347.2, 0.00258282/step Wall: 17347.2, 0.00258282/step, 2.41781 hours remaining, 208.640625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6630000 578.3105 1766.4315 1711.6194 120.0693 -212405.7661 18289.8727 0.0000 0.0000 34698.3607 -155241.1020 300.9222 -189939.4627 -155149.2710 300.0017 90.0397 122.6920 560563.7866 9.0800 9.0923 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6630000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6630000 WRITING COORDINATES TO RESTART FILE AT STEP 6630000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6630000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6631000 80.6165 86.196 24.2011 86.1959 -26.7017 -38.6828 24.2017 -38.6816 -87.3494 GPRESSURE: 6631000 98.8138 156.727 21.315 126.201 -0.58919 -31.5202 -8.79928 -90.2502 -27.6462 PRESSAVG: 6631000 29.5668 39.2452 -22.4379 39.2452 -59.0565 -3.92051 -22.4379 -3.9205 15.5253 GPRESSAVG: 6631000 29.4886 39.0841 -22.2531 39.5486 -59.2364 -3.88723 -22.883 -3.83377 15.6673 TIMING: 6631000 CPU: 17349.9, 0.00262908/step Wall: 17349.9, 0.00262908/step, 2.46038 hours remaining, 208.878906 MB of memory in use. ENERGY: 6631000 600.2099 1820.3228 1724.3218 105.7303 -211907.3648 18043.9631 0.0000 0.0000 34539.8731 -155072.9438 299.5477 -189612.8169 -154981.1457 299.4883 -11.1449 23.5261 561896.7410 -4.6548 -4.6935 PRESSURE: 6632000 -38.2661 26.7633 -39.926 26.7636 -201.921 107.06 -39.9255 107.061 -182.438 GPRESSURE: 6632000 -13.505 24.4079 -57.821 36.4554 -188.928 40.0148 -61.902 229.62 -127.388 PRESSAVG: 6632000 22.4932 -13.2735 -17.3581 -13.2736 -32.811 3.48681 -17.3581 3.48682 -3.08739 GPRESSAVG: 6632000 22.6334 -13.5413 -17.6654 -13.3099 -33.0686 3.40213 -17.0857 3.53298 -2.89902 TIMING: 6632000 CPU: 17352.4, 0.00258347/step Wall: 17352.4, 0.00258347/step, 2.41698 hours remaining, 208.878906 MB of memory in use. ENERGY: 6632000 611.6499 1749.1364 1723.8190 97.0028 -211969.2923 17982.1778 0.0000 0.0000 34789.5442 -155015.9621 301.7130 -189805.5063 -154919.7903 300.3560 -140.8750 -109.9401 561474.9185 -4.4684 -4.4448 LDB: ============= START OF LOAD BALANCING ============== 17356.4 LDB: ============== END OF LOAD BALANCING =============== 17356.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17356.4 LDB: ============= START OF LOAD BALANCING ============== 17356.6 LDB: Largest compute 5795 load 0.023070 is 19.3% of average load 0.119511 LDB: Average compute 0.001348 is 1.1% of average load 0.119511 LDB: TIME 17356.6 LOAD: AVG 0.119511 MAX 0.163143 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.191 MB LDB: TIME 17356.6 LOAD: AVG 0.119511 MAX 0.163143 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.215 MB LDB: TIME 17356.6 LOAD: AVG 0.119511 MAX 0.163143 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.215 MB LDB: ============== END OF LOAD BALANCING =============== 17356.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17356.6 PRESSURE: 6633000 88.8929 -137.83 85.6137 -137.828 -86.4962 161.779 85.6139 161.782 221.893 GPRESSURE: 6633000 138.37 -63.9992 62.5842 -115.877 -48.6571 209.849 115.188 55.0021 228.777 PRESSAVG: 6633000 -6.28948 -22.6817 -5.34562 -22.6817 -1.75829 2.75134 -5.34566 2.75132 7.73234 GPRESSAVG: 6633000 -6.30898 -22.514 -5.60428 -23.001 -1.58771 2.61326 -5.112 2.53924 7.56718 TIMING: 6633000 CPU: 17355, 0.00259849/step Wall: 17355, 0.00259849/step, 2.43031 hours remaining, 208.953125 MB of memory in use. ENERGY: 6633000 596.3632 1774.0310 1728.2095 91.1107 -211775.7324 18118.6068 0.0000 0.0000 34408.5791 -155058.8322 298.4090 -189467.4113 -154962.2216 300.1439 74.7633 106.1632 562109.7060 -0.1051 -0.1098 PRESSURE: 6634000 -4.43843 -69.739 -71.6314 -69.7396 -269.682 132.969 -71.6312 132.968 -455.822 GPRESSURE: 6634000 -35.249 -29.2749 -44.8218 -16.2003 -240.373 187.842 -13.7526 218.41 -355.513 PRESSAVG: 6634000 57.1394 -2.95087 0.385981 -2.95089 -27.1164 8.35398 0.385972 8.35402 -29.17 GPRESSAVG: 6634000 57.0363 -2.84835 0.582468 -3.13054 -27.0711 8.42162 0.0476207 8.97061 -29.0713 TIMING: 6634000 CPU: 17357.6, 0.00258208/step Wall: 17357.6, 0.00258208/step, 2.41425 hours remaining, 209.210938 MB of memory in use. ENERGY: 6634000 603.4557 1747.1562 1723.4274 96.5653 -211973.8450 17784.1803 0.0000 0.0000 34272.2448 -155746.8153 297.2267 -190019.0601 -155656.7422 298.5858 -243.3141 -210.3784 561925.7361 0.2843 0.2980 PRESSURE: 6635000 88.915 -83.7633 49.528 -83.7635 116.613 74.4006 49.5275 74.4009 165.296 GPRESSURE: 6635000 73.4081 -203.194 24.5845 -37.2598 172.666 30.9359 9.91608 47.5067 228.194 PRESSAVG: 6635000 21.5796 1.68022 7.97488 1.68016 -37.8664 -4.21868 7.97485 -4.21867 27.2749 GPRESSAVG: 6635000 21.8137 0.988621 8.1211 1.72216 -38.2236 -4.26035 8.12445 -4.25992 27.4294 TIMING: 6635000 CPU: 17360.2, 0.00258817/step Wall: 17360.2, 0.00258817/step, 2.41922 hours remaining, 209.453125 MB of memory in use. ENERGY: 6635000 557.1105 1745.0293 1735.6056 104.7414 -212746.1658 18453.9897 0.0000 0.0000 34540.6964 -155608.9929 299.5548 -190149.6892 -155513.4844 297.9453 123.6082 158.0893 561465.6562 3.6627 3.6731 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6635000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6635000 WRITING COORDINATES TO RESTART FILE AT STEP 6635000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6635000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6636000 108.377 126.523 -178.228 126.523 117.506 -33.8752 -178.228 -33.8748 102.543 GPRESSURE: 6636000 83.3292 158.028 -196.798 54.7038 181.711 -40.1418 -147.846 -102.151 177.638 PRESSAVG: 6636000 23.6291 16.504 -10.1561 16.5041 -19.3265 -2.37846 -10.1561 -2.37848 -3.66278 GPRESSAVG: 6636000 23.4751 17.0109 -10.4663 16.2202 -19.1679 -2.1953 -10.0123 -2.48114 -3.82449 TIMING: 6636000 CPU: 17363.1, 0.00285756/step Wall: 17363.1, 0.00285756/step, 2.67023 hours remaining, 209.453125 MB of memory in use. ENERGY: 6636000 620.8607 1781.5679 1713.8009 107.7763 -212654.0275 18415.7698 0.0000 0.0000 34589.3058 -155424.9461 299.9764 -190014.2518 -155334.0670 298.9145 109.4755 147.5593 560434.7851 0.2133 0.1609 LDB: ============= START OF LOAD BALANCING ============== 17367 LDB: ============== END OF LOAD BALANCING =============== 17367 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17367 LDB: ============= START OF LOAD BALANCING ============== 17367.3 LDB: Largest compute 5795 load 0.023166 is 19.4% of average load 0.119536 LDB: Average compute 0.001343 is 1.1% of average load 0.119536 LDB: TIME 17367.3 LOAD: AVG 0.119536 MAX 0.164178 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.266 MB LDB: TIME 17367.3 LOAD: AVG 0.119536 MAX 0.164178 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.336 MB LDB: TIME 17367.3 LOAD: AVG 0.119536 MAX 0.164178 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.336 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17367.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17367.3 PRESSURE: 6637000 3.08565 -133.117 -117.599 -133.116 -166.328 98.6326 -117.601 98.6342 -89.0389 GPRESSURE: 6637000 0.414583 -89.847 -65.8728 -113.324 -127.916 118.354 -141.186 129.77 -38.8232 PRESSAVG: 6637000 13.1612 15.929 14.7104 15.929 -1.74408 -8.80609 14.7103 -8.80611 16.525 GPRESSAVG: 6637000 13.2514 15.905 15.1712 16.1133 -1.68813 -8.93971 14.5441 -8.312 16.1315 TIMING: 6637000 CPU: 17365.7, 0.002598/step Wall: 17365.7, 0.002598/step, 2.42697 hours remaining, 208.558594 MB of memory in use. ENERGY: 6637000 595.0647 1804.5115 1738.9284 105.4552 -212170.3585 18093.5550 0.0000 0.0000 34466.9589 -155365.8848 298.9153 -189832.8437 -155268.9383 299.0957 -84.0938 -55.4416 561140.3303 9.3140 9.2316 PRESSURE: 6638000 216.271 -56.2871 -122.049 -56.2874 -108.726 -61.9298 -122.049 -61.9291 -58.8728 GPRESSURE: 6638000 250.432 -66.1034 -70.8064 -17.9616 -101.245 -104.96 -142.585 -59.9473 -7.28075 PRESSAVG: 6638000 24.5185 -19.4803 -14.8496 -19.4803 -5.9166 27.3403 -14.8497 27.3403 -35.227 GPRESSAVG: 6638000 24.8088 -19.7758 -15.1033 -19.4741 -6.17743 27.7383 -14.34 26.7729 -35.01 TIMING: 6638000 CPU: 17368.3, 0.00258959/step Wall: 17368.3, 0.00258959/step, 2.41839 hours remaining, 208.628906 MB of memory in use. ENERGY: 6638000 595.4940 1750.3371 1755.5295 107.2718 -212418.3528 18230.3393 0.0000 0.0000 34714.4110 -155264.9701 301.0614 -189979.3812 -155182.0393 299.6510 16.2241 47.3020 562558.2269 -5.5417 -5.4595 PRESSURE: 6639000 175.921 39.4454 107.288 39.4455 -49.477 -2.50709 107.29 -2.50672 0.197879 GPRESSURE: 6639000 184.739 -19.6494 183.238 107.724 -2.50634 -109.572 105.975 -43.9738 50.3033 PRESSAVG: 6639000 -12.7024 28.45 -21.1837 28.45 6.73879 -25.5303 -21.1837 -25.5302 21.7988 GPRESSAVG: 6639000 -12.9678 29.2438 -20.8364 28.1527 7.11111 -25.9433 -21.4399 -25.0264 21.7482 TIMING: 6639000 CPU: 17370.8, 0.00258251/step Wall: 17370.8, 0.00258251/step, 2.41106 hours remaining, 208.628906 MB of memory in use. ENERGY: 6639000 591.4681 1731.3323 1737.4285 105.8243 -212073.4584 18279.8859 0.0000 0.0000 34362.5505 -155264.9688 298.0099 -189627.5193 -155168.1995 299.7150 42.2140 77.5120 562017.4546 5.2784 5.2971 PRESSURE: 6640000 -47.3286 178.168 35.769 178.169 -147.365 -52.7724 35.7703 -52.7709 -160.86 GPRESSURE: 6640000 -3.02017 180.374 65.4304 167.83 -102.274 -54.0597 17.3568 -38.8684 -152.486 PRESSAVG: 6640000 -31.6341 10.9708 0.327398 10.9708 13.231 -5.13755 0.32738 -5.13759 29.0705 GPRESSAVG: 6640000 -31.4596 10.5123 0.621286 11.3188 12.9901 -4.93944 0.0583064 -5.61508 29.3854 TIMING: 6640000 CPU: 17373.4, 0.00258558/step Wall: 17373.4, 0.00258558/step, 2.4132 hours remaining, 208.851562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6640000 612.8845 1798.3606 1713.5694 98.9285 -211980.4674 18182.0610 0.0000 0.0000 34528.2750 -155046.3883 299.4471 -189574.6633 -154952.2774 299.8465 -118.5178 -85.9267 564750.3154 3.5558 3.6386 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6640000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6640000 WRITING COORDINATES TO RESTART FILE AT STEP 6640000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6640000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 17377.4 LDB: ============== END OF LOAD BALANCING =============== 17377.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17377.4 LDB: ============= START OF LOAD BALANCING ============== 17377.7 LDB: Largest compute 5795 load 0.021347 is 17.9% of average load 0.119557 LDB: Average compute 0.001339 is 1.1% of average load 0.119557 LDB: TIME 17377.7 LOAD: AVG 0.119557 MAX 0.163522 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.039 MB LDB: TIME 17377.7 LOAD: AVG 0.119557 MAX 0.163521 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.113 MB LDB: TIME 17377.7 LOAD: AVG 0.119557 MAX 0.163521 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.113 MB LDB: ============== END OF LOAD BALANCING =============== 17377.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17377.7 PRESSURE: 6641000 145.561 -110.726 47.4288 -110.726 149.593 -14.538 47.4276 -14.5373 22.2005 GPRESSURE: 6641000 220.92 -174.365 47.5693 -156.303 192.032 -96.9701 174.105 110.857 11.0409 PRESSAVG: 6641000 -1.96504 -28.5572 10.4699 -28.5573 20.8838 7.43916 10.4699 7.43913 -28.3733 GPRESSAVG: 6641000 -1.82425 -28.2473 10.4313 -28.4994 20.947 6.85938 10.5213 7.58079 -28.3159 TIMING: 6641000 CPU: 17376.1, 0.00266347/step Wall: 17376.1, 0.00266347/step, 2.48517 hours remaining, 208.109375 MB of memory in use. ENERGY: 6641000 584.1102 1795.8474 1736.0686 106.4421 -212396.2753 18391.4516 0.0000 0.0000 34548.6127 -155233.7427 299.6235 -189782.3555 -155140.8898 300.1908 105.7849 141.3311 561832.5593 -3.1515 -3.0644 PRESSURE: 6642000 91.6782 234.945 -23.104 234.944 -66.2604 -130.589 -23.1029 -130.59 -72.7795 GPRESSURE: 6642000 125.901 172.843 6.0331 256.458 -41.8296 -72.992 -121.043 -121.922 -21.2186 PRESSAVG: 6642000 1.9664 10.3164 13.3991 10.3163 17.7382 0.509636 13.3991 0.509637 -33.8733 GPRESSAVG: 6642000 1.71849 10.6003 13.5196 10.1744 17.8713 1.26584 13.4265 0.409014 -33.7904 TIMING: 6642000 CPU: 17378.7, 0.00258075/step Wall: 17378.7, 0.00258075/step, 2.40727 hours remaining, 208.179688 MB of memory in use. ENERGY: 6642000 623.2395 1813.7942 1729.9588 101.5086 -212491.3650 18392.2652 0.0000 0.0000 34492.0422 -155338.5564 299.1329 -189830.5987 -155245.5198 299.8727 -15.7872 20.9510 562941.8215 -4.7229 -4.7335 PRESSURE: 6643000 91.8942 118.555 102.503 118.554 -156.52 -12.6571 102.503 -12.6553 -143.416 GPRESSURE: 6643000 138.087 138.389 122.705 130.974 -142.961 -68.0852 100.111 -26.023 -98.7448 PRESSAVG: 6643000 17.3316 -5.19463 -0.220382 -5.19461 35.9953 9.61245 -0.220366 9.61242 -46.3244 GPRESSAVG: 6643000 17.6139 -5.01633 0.00552424 -5.25734 35.9872 9.47788 -0.561969 9.91029 -46.576 TIMING: 6643000 CPU: 17381.2, 0.00258327/step Wall: 17381.2, 0.00258327/step, 2.4089 hours remaining, 208.179688 MB of memory in use. ENERGY: 6643000 609.7028 1770.4275 1748.3949 113.6248 -212715.3134 18229.9988 0.0000 0.0000 34633.0666 -155610.0978 300.3559 -190243.1644 -155513.8361 298.8957 -69.3473 -34.5395 562205.8741 2.3342 2.3417 PRESSURE: 6644000 245.568 -160.981 -40.9586 -160.98 54.4295 26.1905 -40.9584 26.1901 198.716 GPRESSURE: 6644000 294.898 -107.613 -31.3993 -189.299 100.467 31.9694 -27.8433 -19.5144 209.16 PRESSAVG: 6644000 -2.06658 31.8394 3.69025 31.8394 -17.0654 -30.0659 3.69025 -30.0659 11.5105 GPRESSAVG: 6644000 -2.00289 31.7695 3.39342 31.6255 -17.298 -30.5871 4.08911 -29.9495 11.9082 TIMING: 6644000 CPU: 17383.8, 0.0025888/step Wall: 17383.8, 0.0025888/step, 2.41334 hours remaining, 208.179688 MB of memory in use. ENERGY: 6644000 604.1709 1736.8271 1748.8626 107.0518 -213079.7082 18748.9985 0.0000 0.0000 34429.4168 -155704.3805 298.5898 -190133.7973 -155616.1443 299.0738 166.2376 201.5083 559811.3508 -2.5405 -2.4642 LDB: ============= START OF LOAD BALANCING ============== 17387.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 17387.8 LDB: =============== DONE WITH MIGRATION ================ 17387.8 LDB: ============= START OF LOAD BALANCING ============== 17388 LDB: Largest compute 5795 load 0.022409 is 18.7% of average load 0.119593 LDB: Average compute 0.001347 is 1.1% of average load 0.119593 LDB: TIME 17388 LOAD: AVG 0.119593 MAX 0.161741 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.84 MB LDB: TIME 17388 LOAD: AVG 0.119593 MAX 0.161741 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.984 MB LDB: TIME 17388 LOAD: AVG 0.119593 MAX 0.161741 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.984 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17388 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17388 PRESSURE: 6645000 29.952 60.5323 -115.443 60.5325 -165.615 -129.985 -115.443 -129.984 233.132 GPRESSURE: 6645000 46.6397 55.6457 -177.253 5.37881 -121.456 -115.135 -20.4077 -81.4718 265.61 PRESSAVG: 6645000 36.5891 19.7743 25.887 19.7743 -39.6829 -9.65867 25.887 -9.65863 6.43641 GPRESSAVG: 6645000 36.7937 19.7135 25.841 19.882 -39.6643 -9.43445 25.8158 -9.72227 6.31909 TIMING: 6645000 CPU: 17386.4, 0.00259885/step Wall: 17386.4, 0.00259885/step, 2.42198 hours remaining, 210.171875 MB of memory in use. ENERGY: 6645000 581.9007 1745.2192 1726.6587 100.8746 -212236.0642 18254.9964 0.0000 0.0000 34446.5049 -155379.9098 298.7380 -189826.4147 -155285.0903 298.4251 32.4895 63.5977 561856.2138 1.1142 1.1495 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6645000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6645000 WRITING COORDINATES TO RESTART FILE AT STEP 6645000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6645000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6646000 16.0562 137.704 73.0106 137.703 -323.62 127.306 73.0106 127.305 19.4757 GPRESSURE: 6646000 47.323 22.7315 3.48317 210.103 -263.571 166.287 14.6069 55.1504 30.2209 PRESSAVG: 6646000 10.9667 7.78736 -1.52509 7.78739 -38.5947 -32.6293 -1.52507 -32.6292 17.2113 GPRESSAVG: 6646000 10.7581 7.3665 -1.34989 7.97814 -38.1004 -32.6619 -1.65528 -32.7265 17.0442 TIMING: 6646000 CPU: 17389.1, 0.0026253/step Wall: 17389.1, 0.0026253/step, 2.4459 hours remaining, 210.402344 MB of memory in use. ENERGY: 6646000 579.2851 1766.9000 1699.7357 97.4032 -212384.4859 18170.9317 0.0000 0.0000 34777.3000 -155292.9303 301.6068 -190070.2302 -155194.3262 298.9932 -96.0292 -62.0092 561183.7914 -3.4722 -3.4327 PRESSURE: 6647000 148.792 -68.5607 64.9208 -68.562 64.4596 28.0278 64.9208 28.0295 165.822 GPRESSURE: 6647000 142.906 -110.04 49.533 -96.8953 107.432 6.31081 93.7024 108.834 226.736 PRESSAVG: 6647000 17.5855 -3.02857 15.4745 -3.02857 -7.80123 -6.9794 15.4745 -6.97933 -14.9321 GPRESSAVG: 6647000 17.3102 -2.59936 15.3516 -3.61194 -7.59335 -6.84557 15.4821 -7.12467 -14.9954 TIMING: 6647000 CPU: 17391.6, 0.00258772/step Wall: 17391.6, 0.00258772/step, 2.41017 hours remaining, 210.402344 MB of memory in use. ENERGY: 6647000 581.0571 1743.8192 1725.3844 107.3307 -212030.0064 18346.5955 0.0000 0.0000 34370.9776 -155154.8419 298.0829 -189525.8195 -155061.4625 299.5680 126.3578 159.0250 561124.9234 -1.7159 -1.7595 PRESSURE: 6648000 126.542 1.87792 45.677 1.8789 -62.634 -73.5714 45.6769 -73.5712 224.555 GPRESSURE: 6648000 137.915 7.09398 16.9398 -11.2463 -8.81763 -152.169 24.3585 -33.0853 253.225 PRESSAVG: 6648000 -13.7577 6.29503 21.0991 6.29502 14.9514 22.3671 21.0991 22.3671 7.17897 GPRESSAVG: 6648000 -13.3071 6.05196 21.1797 6.79041 14.5766 22.2106 20.9182 22.6335 7.15611 TIMING: 6648000 CPU: 17394.2, 0.00258472/step Wall: 17394.2, 0.00258472/step, 2.40666 hours remaining, 210.402344 MB of memory in use. ENERGY: 6648000 621.2886 1744.8119 1733.1777 96.3759 -212408.1270 18450.2922 0.0000 0.0000 34535.2148 -155226.9659 299.5073 -189762.1807 -155133.4479 299.8648 96.1542 127.4407 562149.5971 2.7909 2.8086 LDB: ============= START OF LOAD BALANCING ============== 17398.2 LDB: ============== END OF LOAD BALANCING =============== 17398.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17398.2 LDB: ============= START OF LOAD BALANCING ============== 17398.4 LDB: Largest compute 5795 load 0.021621 is 18.1% of average load 0.119624 LDB: Average compute 0.001341 is 1.1% of average load 0.119624 LDB: TIME 17398.4 LOAD: AVG 0.119624 MAX 0.165367 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.047 MB LDB: TIME 17398.4 LOAD: AVG 0.119624 MAX 0.165367 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.254 MB LDB: TIME 17398.4 LOAD: AVG 0.119624 MAX 0.165367 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.254 MB LDB: ============== END OF LOAD BALANCING =============== 17398.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17398.4 PRESSURE: 6649000 -271.182 135.586 -55.5634 135.586 -108.838 -80.2719 -55.563 -80.2741 -143.166 GPRESSURE: 6649000 -256.688 196.795 -49.9797 105.115 -119.708 -103.196 -88.5371 -68.342 -53.3838 PRESSAVG: 6649000 31.9565 8.61834 14.3352 8.61838 -15.5799 17.6231 14.3352 17.6231 -19.4068 GPRESSAVG: 6649000 31.5615 9.19754 14.2338 8.41845 -15.4384 17.9008 14.3906 17.643 -19.0759 TIMING: 6649000 CPU: 17396.8, 0.00260364/step Wall: 17396.8, 0.00260364/step, 2.42355 hours remaining, 208.394531 MB of memory in use. ENERGY: 6649000 616.7180 1852.0833 1705.4055 94.9479 -212248.3921 18127.5443 0.0000 0.0000 34821.0505 -155030.6426 301.9862 -189851.6931 -154932.7650 299.2089 -174.3954 -143.2597 563388.0979 -1.0101 -0.9843 PRESSURE: 6650000 112.585 -131.723 168.985 -131.723 -56.2299 133.541 168.985 133.543 -182.664 GPRESSURE: 6650000 115.525 -140.896 84.8114 -94.9494 34.2014 72.0774 229.976 134.55 -163.999 PRESSAVG: 6650000 36.2951 -0.793772 -16.2623 -0.793774 6.20868 -5.96016 -16.2624 -5.96012 -33.3263 GPRESSAVG: 6650000 36.7275 -1.35855 -16.2942 -0.609888 6.07256 -6.66262 -16.1571 -6.23239 -33.4929 TIMING: 6650000 CPU: 17399.4, 0.00257921/step Wall: 17399.4, 0.00257921/step, 2.40009 hours remaining, 208.617188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6650000 637.8794 1768.8857 1722.9915 93.9880 -212334.9318 18257.9522 0.0000 0.0000 34546.3900 -155306.8450 299.6042 -189853.2350 -155210.4828 300.2012 -42.1031 -4.7577 561873.6188 3.0591 3.1024 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6650000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6650000 WRITING COORDINATES TO RESTART FILE AT STEP 6650000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6650000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6651000 89.9136 -158.909 69.655 -158.908 88.5038 -30.3746 69.6556 -30.3756 -14.0915 GPRESSURE: 6651000 87.7837 -158.925 45.7555 -150.528 148.171 -1.37943 52.4795 -14.2202 40.2671 PRESSAVG: 6651000 -0.931597 -39.15 -2.57773 -39.15 8.08869 -12.2337 -2.57772 -12.2337 -2.65236 GPRESSAVG: 6651000 -1.27332 -38.7375 -2.49777 -39.6937 8.37306 -11.8596 -2.59862 -12.2005 -2.57135 TIMING: 6651000 CPU: 17402, 0.00260943/step Wall: 17402, 0.00260943/step, 2.42749 hours remaining, 208.820312 MB of memory in use. ENERGY: 6651000 590.5680 1748.5327 1709.6462 97.7070 -212284.0968 18358.3090 0.0000 0.0000 34577.3619 -155201.9719 299.8728 -189779.3338 -155114.0739 298.8443 54.7753 92.0741 562086.2259 1.5016 1.5095 PRESSURE: 6652000 58.6301 181.165 112.692 181.165 -80.842 56.2718 112.692 56.2727 449.981 GPRESSURE: 6652000 75.7501 132.048 149.881 99.2019 -17.4854 45.1854 108.687 81.3085 467.132 PRESSAVG: 6652000 -13.1897 14.7077 10.3705 14.7077 16.3323 -11.5901 10.3705 -11.59 -6.72099 GPRESSAVG: 6652000 -13.0191 14.6757 10.2013 14.8582 16.19 -11.5176 10.7425 -11.6647 -6.85723 TIMING: 6652000 CPU: 17404.6, 0.00258081/step Wall: 17404.6, 0.00258081/step, 2.40015 hours remaining, 208.820312 MB of memory in use. ENERGY: 6652000 571.7699 1773.0021 1698.5333 109.1976 -212295.8741 18344.4246 0.0000 0.0000 34968.6697 -154830.2769 303.2664 -189798.9465 -154739.7500 300.1044 142.5898 175.1322 561534.5459 -1.1928 -1.2288 LDB: ============= START OF LOAD BALANCING ============== 17408.5 LDB: ============== END OF LOAD BALANCING =============== 17408.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17408.5 LDB: ============= START OF LOAD BALANCING ============== 17408.8 LDB: Largest compute 5795 load 0.022291 is 18.6% of average load 0.119616 LDB: Average compute 0.001344 is 1.1% of average load 0.119616 LDB: TIME 17408.8 LOAD: AVG 0.119616 MAX 0.163742 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.383 MB LDB: TIME 17408.8 LOAD: AVG 0.119616 MAX 0.163742 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.59 MB LDB: TIME 17408.8 LOAD: AVG 0.119616 MAX 0.163742 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.59 MB LDB: ============== END OF LOAD BALANCING =============== 17408.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17408.8 PRESSURE: 6653000 72.1585 -87.7597 -91.3722 -87.7598 70.3628 47.5479 -91.3714 47.5474 -111.118 GPRESSURE: 6653000 101.31 -52.2908 -139.829 -107.515 82.2539 70.5022 -24.6879 -4.85267 -67.3749 PRESSAVG: 6653000 -33.3509 6.03978 -10.883 6.03979 0.244212 -17.3199 -10.8831 -17.3199 11.9633 GPRESSAVG: 6653000 -33.3479 5.69979 -10.7908 6.26836 0.244922 -17.3099 -11.0937 -17.1936 11.9436 TIMING: 6653000 CPU: 17407.2, 0.00259578/step Wall: 17407.2, 0.00259578/step, 2.41335 hours remaining, 209.246094 MB of memory in use. ENERGY: 6653000 601.0985 1800.5211 1752.8499 93.2679 -211763.3105 18135.2900 0.0000 0.0000 34755.4400 -154624.8430 301.4172 -189380.2831 -154534.8550 300.8386 10.4679 38.7296 562964.2334 -7.0478 -7.0531 PRESSURE: 6654000 -74.019 -84.4069 -230.787 -84.4071 -212.505 81.1096 -230.787 81.108 -204.112 GPRESSURE: 6654000 -107.306 -160.567 -221.913 -27.285 -142.353 19.5055 -204.532 71.4643 -137.246 PRESSAVG: 6654000 -10.5944 21.2593 -7.85875 21.2594 -1.28642 -6.12596 -7.85869 -6.12602 13.8581 GPRESSAVG: 6654000 -10.913 21.0904 -7.83616 21.5733 -1.30359 -6.53541 -7.83232 -5.66599 14.0703 TIMING: 6654000 CPU: 17409.8, 0.00257527/step Wall: 17409.8, 0.00257527/step, 2.39357 hours remaining, 209.316406 MB of memory in use. ENERGY: 6654000 635.9895 1792.5500 1710.4451 95.3681 -211784.5574 18000.7355 0.0000 0.0000 34770.5610 -154778.9083 301.5483 -189549.4692 -154683.3357 301.1424 -163.5452 -128.9682 561970.3256 0.6591 0.6179 PRESSURE: 6655000 49.2453 174.176 -41.2029 174.176 -2.06725 -45.3276 -41.2035 -45.3285 169.315 GPRESSURE: 6655000 87.5865 134.684 31.8222 103.541 -8.46894 -31.8165 40.4666 31.1735 235.573 PRESSAVG: 6655000 -2.40793 1.78028 -11.1753 1.78025 -52.46 -9.44764 -11.1753 -9.44765 63.3762 GPRESSAVG: 6655000 -2.09363 2.25216 -10.8384 1.60899 -52.5872 -9.28012 -11.2092 -9.62245 63.0503 TIMING: 6655000 CPU: 17412.4, 0.0025802/step Wall: 17412.4, 0.0025802/step, 2.39744 hours remaining, 209.316406 MB of memory in use. ENERGY: 6655000 593.7465 1854.7564 1718.5829 98.4323 -211775.7553 18258.6763 0.0000 0.0000 34461.9511 -154789.6098 298.8719 -189251.5609 -154696.5072 300.4757 72.1642 104.8969 563445.8179 2.8361 2.7898 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6655000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6655000 WRITING COORDINATES TO RESTART FILE AT STEP 6655000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6655000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6656000 -220.898 -34.7338 8.98714 -34.734 1.40136 -29.2887 8.98771 -29.2889 224.808 GPRESSURE: 6656000 -187.115 -1.84034 43.5323 -60.4179 10.2999 29.3686 -21.7751 -53.6075 293.498 PRESSAVG: 6656000 -2.64883 -3.11737 -25.5919 -3.11737 -0.859602 1.8361 -25.5919 1.83605 14.1282 GPRESSAVG: 6656000 -2.6168 -2.9379 -25.6843 -3.34629 -1.19931 2.26832 -26.0118 1.50359 14.4519 TIMING: 6656000 CPU: 17415.1, 0.00271718/step Wall: 17415.1, 0.00271718/step, 2.52396 hours remaining, 209.441406 MB of memory in use. ENERGY: 6656000 582.5064 1750.8732 1746.4331 101.9012 -212248.9147 18309.2045 0.0000 0.0000 34678.4222 -155079.5742 300.7493 -189757.9964 -154987.5383 300.5040 1.7703 38.8942 561946.4903 3.5399 3.5453 LDB: ============= START OF LOAD BALANCING ============== 17419 LDB: ============== END OF LOAD BALANCING =============== 17419 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17419 LDB: ============= START OF LOAD BALANCING ============== 17419.3 LDB: Largest compute 5795 load 0.024588 is 20.6% of average load 0.119575 LDB: Average compute 0.001346 is 1.1% of average load 0.119575 LDB: TIME 17419.3 LOAD: AVG 0.119575 MAX 0.166766 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.422 MB LDB: TIME 17419.3 LOAD: AVG 0.119575 MAX 0.166766 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.441 MB LDB: TIME 17419.3 LOAD: AVG 0.119575 MAX 0.166766 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.441 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17419.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17419.3 PRESSURE: 6657000 -86.2819 21.9235 -163.445 21.9237 158.521 99.5337 -163.444 99.5348 130.512 GPRESSURE: 6657000 -57.0124 -24.2634 -230.352 35.7542 192.24 48.3306 -148.423 57.423 166.34 PRESSAVG: 6657000 -17.6136 12.7384 -16.8904 12.7383 6.58535 -8.48494 -16.8903 -8.48492 12.1959 GPRESSAVG: 6657000 -17.6859 12.4376 -16.8042 12.8489 6.92423 -8.98387 -16.053 -8.91509 12.0856 TIMING: 6657000 CPU: 17417.7, 0.00260137/step Wall: 17417.7, 0.00260137/step, 2.41566 hours remaining, 210.507812 MB of memory in use. ENERGY: 6657000 612.9218 1790.1111 1712.8469 97.4098 -212363.0257 18452.4893 0.0000 0.0000 34414.5776 -155282.6691 298.4611 -189697.2467 -155199.9212 300.0254 67.5835 100.5228 561510.6911 0.3892 0.4413 PRESSURE: 6658000 -58.5049 39.0948 -75.4373 39.0939 57.7418 79.7782 -75.438 79.7763 141.327 GPRESSURE: 6658000 -57.0435 -2.10984 -41.7068 14.8287 100.181 46.1378 -22.7698 145.8 198.963 PRESSAVG: 6658000 -5.74448 16.9825 -9.42154 16.9825 5.16698 17.8571 -9.42153 17.8571 -7.2834 GPRESSAVG: 6658000 -5.58379 16.8682 -9.21146 16.6407 5.23297 18.2802 -10.075 17.9604 -7.45564 TIMING: 6658000 CPU: 17420.3, 0.00257704/step Wall: 17420.3, 0.00257704/step, 2.39235 hours remaining, 210.578125 MB of memory in use. ENERGY: 6658000 593.5897 1785.3739 1704.2530 108.6265 -212489.7389 18360.5438 0.0000 0.0000 34734.3319 -155203.0201 301.2341 -189937.3520 -155114.1760 298.7044 46.8547 80.7003 561437.9462 -2.6203 -2.6022 PRESSURE: 6659000 -13.586 -37.5477 4.81677 -37.5478 -155.377 -61.9491 4.81734 -61.948 -42.5106 GPRESSURE: 6659000 81.3322 -85.2402 -41.9322 -51.8619 -158.935 -96.3705 39.3917 -68.984 -32.3021 PRESSAVG: 6659000 -0.778146 -0.374632 5.7033 -0.374643 -27.4974 -15.1711 5.70326 -15.1711 29.0888 GPRESSAVG: 6659000 -0.622411 -0.0216937 5.47788 0.424663 -27.087 -15.4069 5.95083 -15.4394 28.5721 TIMING: 6659000 CPU: 17422.8, 0.00258113/step Wall: 17422.8, 0.00258113/step, 2.39543 hours remaining, 210.578125 MB of memory in use. ENERGY: 6659000 593.0323 1824.7026 1696.3254 99.1751 -212238.3551 18319.0894 0.0000 0.0000 34469.5592 -155236.4710 298.9379 -189706.0302 -155141.0041 299.2406 -70.4911 -36.6351 561736.3378 0.2711 0.2875 PRESSURE: 6660000 371.321 -44.3555 16.0329 -44.356 136.865 0.497172 16.0331 0.496832 80.7449 GPRESSURE: 6660000 376.078 -28.6865 -2.57673 -82.0903 210.359 -24.9777 -6.80085 23.1962 100.53 PRESSAVG: 6660000 6.1601 -36.4458 -14.2576 -36.4457 -13.3189 -9.81386 -14.2576 -9.8139 17.1754 GPRESSAVG: 6660000 5.9376 -36.8417 -14.1238 -36.6187 -13.669 -9.87608 -13.9983 -9.21867 17.6408 TIMING: 6660000 CPU: 17425.4, 0.00258106/step Wall: 17425.4, 0.00258106/step, 2.39465 hours remaining, 210.578125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6660000 586.1672 1807.7086 1728.5785 93.9822 -212381.3515 18371.7330 0.0000 0.0000 34388.0056 -155405.1764 298.2306 -189793.1820 -155313.1457 299.5157 196.3101 228.9888 559974.0558 3.3389 3.3032 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6660000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6660000 WRITING COORDINATES TO RESTART FILE AT STEP 6660000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6660000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 17429.4 LDB: ============== END OF LOAD BALANCING =============== 17429.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17429.4 LDB: ============= START OF LOAD BALANCING ============== 17429.6 LDB: Largest compute 5795 load 0.023594 is 19.7% of average load 0.119609 LDB: Average compute 0.001351 is 1.1% of average load 0.119609 LDB: TIME 17429.6 LOAD: AVG 0.119609 MAX 0.16065 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.684 MB LDB: TIME 17429.7 LOAD: AVG 0.119609 MAX 0.16065 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.684 MB LDB: TIME 17429.7 LOAD: AVG 0.119609 MAX 0.16065 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.684 MB LDB: ============== END OF LOAD BALANCING =============== 17429.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17429.7 PRESSURE: 6661000 84.1414 39.4867 -237.953 39.4853 -149.575 179.128 -237.954 179.129 -72.0172 GPRESSURE: 6661000 74.6633 163.059 -189.847 12.8644 -128.305 155.46 -202.356 83.9375 2.86162 PRESSAVG: 6661000 13.271 3.60023 0.633015 3.60024 -40.8251 16.4162 0.633032 16.4162 33.9433 GPRESSAVG: 6661000 12.9534 3.51827 0.499462 3.99116 -40.6571 16.4273 0.279081 16.1744 33.755 TIMING: 6661000 CPU: 17428, 0.00263528/step Wall: 17428, 0.00263528/step, 2.44422 hours remaining, 208.253906 MB of memory in use. ENERGY: 6661000 598.0468 1753.9956 1744.6656 105.7852 -212605.8087 18298.3951 0.0000 0.0000 34307.9511 -155796.9693 297.5363 -190104.9204 -155706.9953 298.9645 -45.8169 -16.9266 561084.2444 2.1297 2.0171 PRESSURE: 6662000 -177.67 107.789 -28.607 107.788 169.244 64.5864 -28.6069 64.5883 38.7958 GPRESSURE: 6662000 -161.229 121.585 -40.5386 63.3907 199.658 76.5492 -33.8013 41.0207 92.1308 PRESSAVG: 6662000 -4.44456 -16.0588 4.48323 -16.0588 -3.53424 -21.8772 4.48326 -21.8772 9.18837 GPRESSAVG: 6662000 -3.88502 -15.9211 4.34302 -16.448 -3.64873 -22.063 4.60606 -21.6281 8.74694 TIMING: 6662000 CPU: 17430.6, 0.00257765/step Wall: 17430.6, 0.00257765/step, 2.39005 hours remaining, 208.457031 MB of memory in use. ENERGY: 6662000 612.9871 1778.2633 1710.1799 112.6112 -212309.3144 18015.3693 0.0000 0.0000 34682.1255 -155397.7781 300.7814 -190079.9036 -155310.2990 298.9454 10.1231 43.5199 559080.3632 0.4032 0.4044 PRESSURE: 6663000 -182.758 -45.3003 52.799 -45.3004 -8.94657 -101.787 52.7988 -101.786 -188.61 GPRESSURE: 6663000 -83.2639 -89.5893 54.2212 0.814296 -6.97981 -163.937 55.9265 9.01281 -180.405 PRESSAVG: 6663000 -23.7308 17.6175 8.28385 17.6174 21.2673 10.998 8.28382 10.998 17.296 GPRESSAVG: 6663000 -24.1406 18.1994 8.81955 17.1994 21.5354 10.834 8.13601 10.8238 17.4169 TIMING: 6663000 CPU: 17433.2, 0.00258789/step Wall: 17433.2, 0.00258789/step, 2.39883 hours remaining, 208.457031 MB of memory in use. ENERGY: 6663000 596.3804 1743.2334 1700.2873 107.9274 -211742.8636 17959.4085 0.0000 0.0000 34568.7522 -155066.8743 299.7981 -189635.6265 -154967.8044 299.8048 -126.7715 -90.2162 560490.9664 4.9442 4.9373 PRESSURE: 6664000 -9.69505 -0.518098 -100.821 -0.517489 -117.261 27.9076 -100.821 27.9064 9.54033 GPRESSURE: 6664000 31.6069 -11.2144 -75.554 54.508 -101.68 16.7958 -106.735 30.8385 39.8638 PRESSAVG: 6664000 17.6848 23.4646 12.9564 23.4645 -20.8921 11.998 12.9564 11.998 2.03437 GPRESSAVG: 6664000 17.762 22.6408 12.4529 24.2802 -20.7317 12.266 13.1346 11.6366 2.04625 TIMING: 6664000 CPU: 17435.8, 0.00257671/step Wall: 17435.8, 0.00257671/step, 2.38775 hours remaining, 208.457031 MB of memory in use. ENERGY: 6664000 609.8960 1841.4638 1706.4594 107.2161 -212352.1280 18157.4788 0.0000 0.0000 34569.8507 -155359.7633 299.8077 -189929.6140 -155277.7841 299.4281 -39.1386 -10.0697 560820.1335 -0.3910 -0.3078 LDB: ============= START OF LOAD BALANCING ============== 17439.7 LDB: ============== END OF LOAD BALANCING =============== 17439.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17439.7 LDB: ============= START OF LOAD BALANCING ============== 17440 LDB: Largest compute 5795 load 0.022866 is 19.1% of average load 0.119628 LDB: Average compute 0.001344 is 1.1% of average load 0.119628 LDB: TIME 17440 LOAD: AVG 0.119628 MAX 0.16436 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.84 MB LDB: TIME 17440 LOAD: AVG 0.119628 MAX 0.16436 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.984 MB LDB: TIME 17440 LOAD: AVG 0.119628 MAX 0.16436 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.984 MB LDB: ============== END OF LOAD BALANCING =============== 17440 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17440 PRESSURE: 6665000 -120.011 169.814 -38.0092 169.814 87.414 -83.4857 -38.0104 -83.4864 -255.396 GPRESSURE: 6665000 -116.549 135.94 -40.2331 126.427 102.193 -176.286 28.7954 -42.9251 -178.446 PRESSAVG: 6665000 2.46802 7.1895 10.7362 7.18952 18.4946 -2.44141 10.7362 -2.4414 -18.3451 GPRESSAVG: 6665000 2.49931 7.38356 10.8674 6.67555 18.2813 -2.55897 10.7243 -1.79499 -18.3597 TIMING: 6665000 CPU: 17438.4, 0.0025968/step Wall: 17438.4, 0.0025968/step, 2.40565 hours remaining, 207.152344 MB of memory in use. ENERGY: 6665000 616.5180 1762.8889 1699.5793 99.9048 -212663.5362 18340.1266 0.0000 0.0000 34583.7859 -155560.7327 299.9285 -190144.5185 -155466.2490 298.7138 -95.9974 -64.2673 562457.0629 0.8725 0.8069 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6665000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6665000 WRITING COORDINATES TO RESTART FILE AT STEP 6665000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6665000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6666000 -322.319 99.775 -30.5411 99.774 -259.243 8.48235 -30.5411 8.48177 -134.648 GPRESSURE: 6666000 -303.651 78.7327 -20.5766 94.5669 -188.426 35.0539 -10.0075 2.79399 -124.758 PRESSAVG: 6666000 -21.4596 -0.531072 7.9201 -0.531077 26.6808 5.92575 7.92012 5.92576 4.36683 GPRESSAVG: 6666000 -21.5598 -0.420937 7.71001 -0.790987 26.8409 6.18228 8.49194 5.52935 4.45721 TIMING: 6666000 CPU: 17441, 0.00259662/step Wall: 17441, 0.00259662/step, 2.40476 hours remaining, 207.578125 MB of memory in use. ENERGY: 6666000 641.0992 1768.5415 1727.6706 107.3961 -211971.5611 17951.4237 0.0000 0.0000 34294.6551 -155480.7749 297.4210 -189775.4300 -155383.7060 298.6104 -238.7367 -205.6118 562657.9586 3.1960 3.2461 PRESSURE: 6667000 89.5633 -188.122 117.842 -188.123 -48.9303 -6.85931 117.841 -6.86014 52.5662 GPRESSURE: 6667000 111.104 -235.782 210.307 -173.317 -18.763 -25.0874 -17.0606 -20.9905 102.172 PRESSAVG: 6667000 41.6722 -12.69 4.24281 -12.69 -26.756 -8.23752 4.24281 -8.23752 -0.46377 GPRESSAVG: 6667000 41.3675 -12.9489 4.67558 -12.6362 -26.6676 -8.33755 3.43536 -8.27001 -0.299463 TIMING: 6667000 CPU: 17443.6, 0.00258504/step Wall: 17443.6, 0.00258504/step, 2.39331 hours remaining, 207.578125 MB of memory in use. ENERGY: 6667000 608.4353 1759.9204 1711.5951 100.2325 -212938.0603 18483.6907 0.0000 0.0000 34441.3399 -155832.8463 298.6932 -190274.1862 -155747.1758 298.5467 31.0664 64.8378 560951.8663 4.8175 4.8002 PRESSURE: 6668000 -111.575 -90.7632 -93.405 -90.7623 41.2799 -135.789 -93.4056 -135.79 -129.349 GPRESSURE: 6668000 -19.2762 -77.1033 -145.132 -137.904 78.8048 -154.165 -118.437 -135.641 -149.18 PRESSAVG: 6668000 -6.79254 -14.0409 -6.37927 -14.0409 9.68274 -34.2413 -6.37925 -34.2414 5.97959 GPRESSAVG: 6668000 -6.69011 -14.0556 -6.65279 -13.6133 9.90937 -33.9679 -5.91989 -34.3267 5.71694 TIMING: 6668000 CPU: 17446.2, 0.00258558/step Wall: 17446.2, 0.00258558/step, 2.39309 hours remaining, 207.578125 MB of memory in use. ENERGY: 6668000 628.1378 1737.7850 1701.1688 101.7077 -212504.9864 18296.4516 0.0000 0.0000 34322.2372 -155717.4984 297.6602 -190039.7356 -155629.8808 298.1839 -66.5482 -29.8838 562067.6495 2.9566 2.9787 LDB: ============= START OF LOAD BALANCING ============== 17450.1 LDB: ============== END OF LOAD BALANCING =============== 17450.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17450.1 LDB: ============= START OF LOAD BALANCING ============== 17450.3 LDB: Largest compute 5795 load 0.024062 is 20.1% of average load 0.119671 LDB: Average compute 0.001347 is 1.1% of average load 0.119671 LDB: TIME 17450.3 LOAD: AVG 0.119671 MAX 0.162536 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.945 MB LDB: TIME 17450.3 LOAD: AVG 0.119671 MAX 0.162536 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.02 MB LDB: TIME 17450.3 LOAD: AVG 0.119671 MAX 0.162536 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.02 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17450.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17450.4 PRESSURE: 6669000 51.4022 -103.486 29.3307 -103.486 58.8022 76.1475 29.331 76.1483 -6.94623 GPRESSURE: 6669000 51.4125 -76.2143 -20.1356 -94.6921 93.8021 34.7224 0.584097 143.401 61.8696 PRESSAVG: 6669000 -3.87286 -37.714 -22.0134 -37.7141 18.9924 33.2698 -22.0134 33.2698 -21.2176 GPRESSAVG: 6669000 -3.76835 -37.0641 -22.1685 -38.0744 18.8325 33.1241 -21.7969 33.4934 -20.972 TIMING: 6669000 CPU: 17448.7, 0.00259148/step Wall: 17448.7, 0.00259148/step, 2.39784 hours remaining, 207.355469 MB of memory in use. ENERGY: 6669000 561.6532 1764.3845 1721.1127 98.5547 -211779.2790 18151.3103 0.0000 0.0000 34395.6434 -155086.6203 298.2969 -189482.2637 -154996.2758 299.7124 34.4194 69.0280 561656.1925 -2.0327 -1.9693 PRESSURE: 6670000 -180.84 94.2478 -42.1748 94.2475 74.6432 -40.6047 -42.1735 -40.6049 180.064 GPRESSURE: 6670000 -88.3451 176.555 -67.1529 94.0053 122.451 -157.188 -87.7538 -8.59582 152.532 PRESSAVG: 6670000 0.747195 -16.6679 10.0322 -16.668 -0.558852 3.90645 10.0323 3.90644 18.7489 GPRESSAVG: 6670000 0.678511 -17.0045 9.88495 -16.2033 -0.665038 4.10488 10.0534 3.41627 18.7813 TIMING: 6670000 CPU: 17451.3, 0.00257871/step Wall: 17451.3, 0.00257871/step, 2.3853 hours remaining, 207.355469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6670000 580.2424 1796.2334 1720.2290 107.9091 -212446.9271 18259.0853 0.0000 0.0000 34716.4949 -155266.7330 301.0794 -189983.2279 -155176.8668 300.0134 24.6223 62.2125 561543.4561 6.3124 6.2649 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6670000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6670000 WRITING COORDINATES TO RESTART FILE AT STEP 6670000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6670000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6671000 -227.071 25.9062 31.1709 25.9056 -203.399 5.27311 31.1704 5.27349 -404.926 GPRESSURE: 6671000 -230.91 42.6448 107.564 -8.50938 -129.77 4.7195 11.1334 -56.1552 -360.339 PRESSAVG: 6671000 6.17687 7.19667 -31.1569 7.19667 3.53732 -18.6477 -31.1569 -18.6477 -23.3688 GPRESSAVG: 6671000 5.97329 7.2866 -30.9245 7.38829 3.569 -18.6853 -31.1594 -18.7147 -23.4029 TIMING: 6671000 CPU: 17454, 0.00262985/step Wall: 17454, 0.00262985/step, 2.43188 hours remaining, 207.558594 MB of memory in use. ENERGY: 6671000 639.8792 1806.8205 1718.7114 101.4634 -211971.5897 17933.1609 0.0000 0.0000 34648.2062 -155123.3480 300.4872 -189771.5542 -155029.3307 299.9386 -278.4653 -240.3398 561281.2152 -4.5515 -4.6202 PRESSURE: 6672000 231.36 7.72466 277.846 7.72452 295.834 -40.8495 277.846 -40.8497 -32.1581 GPRESSURE: 6672000 254.759 80.388 252.904 -143.321 330.996 -151.619 268.261 13.764 29.5406 PRESSAVG: 6672000 -23.7763 2.98534 19.899 2.98531 30.7663 -23.92 19.8989 -23.92 0.604983 GPRESSAVG: 6672000 -23.5926 3.03262 20.0516 2.47272 30.5216 -23.8115 19.5512 -24.2406 0.538177 TIMING: 6672000 CPU: 17456.5, 0.00258063/step Wall: 17456.5, 0.00258063/step, 2.38565 hours remaining, 207.558594 MB of memory in use. ENERGY: 6672000 582.4684 1767.5063 1727.2566 98.6450 -212241.3122 18336.1588 0.0000 0.0000 34412.5250 -155316.7522 298.4433 -189729.2772 -155230.0451 299.9267 165.0119 205.0985 561351.4470 2.5317 2.4891 LDB: ============= START OF LOAD BALANCING ============== 17460.5 LDB: ============== END OF LOAD BALANCING =============== 17460.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17460.5 LDB: ============= START OF LOAD BALANCING ============== 17460.7 LDB: Largest compute 5795 load 0.023840 is 19.9% of average load 0.119616 LDB: Average compute 0.001346 is 1.1% of average load 0.119616 LDB: TIME 17460.7 LOAD: AVG 0.119616 MAX 0.164189 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.871 MB LDB: TIME 17460.7 LOAD: AVG 0.119616 MAX 0.164189 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.934 MB LDB: TIME 17460.7 LOAD: AVG 0.119616 MAX 0.164189 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.934 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17460.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17460.7 PRESSURE: 6673000 -224.452 109.735 -73.6286 109.735 16.339 31.6353 -73.6285 31.6352 -10.836 GPRESSURE: 6673000 -181.065 127.598 -84.1195 10.6076 29.1806 83.8938 -15.5173 -69.1371 46.0527 PRESSAVG: 6673000 17.6464 14.5847 47.0327 14.5847 4.21628 -12.7406 47.0327 -12.7406 -3.06835 GPRESSAVG: 6673000 17.5826 14.1134 46.6115 14.634 4.56371 -12.6457 47.2576 -12.5606 -3.07259 TIMING: 6673000 CPU: 17459.1, 0.00259518/step Wall: 17459.1, 0.00259518/step, 2.39838 hours remaining, 209.394531 MB of memory in use. ENERGY: 6673000 585.8185 1808.6537 1711.0960 103.0553 -211938.5737 18142.3058 0.0000 0.0000 34445.4799 -155142.1646 298.7291 -189587.6445 -155041.2274 299.9388 -72.9831 -35.2774 563472.0201 6.2648 6.3579 PRESSURE: 6674000 -52.2925 -35.6769 -144.437 -35.6772 291.358 186.348 -144.437 186.348 -59.6846 GPRESSURE: 6674000 -10.1197 -36.2722 0.51495 -63.5031 309.1 121.315 -202.725 197.999 -14.8013 PRESSAVG: 6674000 -24.1798 37.5361 0.461944 37.5361 8.8954 18.8599 0.461961 18.86 6.75263 GPRESSAVG: 6674000 -24.1951 37.6479 1.03748 37.603 8.72202 18.7279 -0.00907166 18.9719 7.02239 TIMING: 6674000 CPU: 17461.7, 0.00259327/step Wall: 17461.7, 0.00259327/step, 2.39589 hours remaining, 209.539062 MB of memory in use. ENERGY: 6674000 625.6269 1794.5433 1721.0250 113.2912 -212915.5611 18509.4046 0.0000 0.0000 34585.3794 -155566.2907 299.9423 -190151.6701 -155467.8434 299.3997 59.7935 94.7263 559927.4894 -2.8439 -2.8169 PRESSURE: 6675000 -381.68 131.912 180.437 131.914 -137.919 154.436 180.437 154.435 -56.187 GPRESSURE: 6675000 -296.997 60.5571 198.489 163.927 -133.855 198.799 189.76 132.593 -55.2694 PRESSAVG: 6675000 25.5807 -13.806 -11.3481 -13.8059 -3.22906 -1.30587 -11.3481 -1.30589 -7.31883 GPRESSAVG: 6675000 25.8582 -13.8125 -11.2966 -13.7984 -3.35577 -1.45104 -11.0782 -1.21364 -7.59052 TIMING: 6675000 CPU: 17464.3, 0.00258598/step Wall: 17464.3, 0.00258598/step, 2.38844 hours remaining, 209.539062 MB of memory in use. ENERGY: 6675000 603.9182 1896.6702 1700.0261 89.0050 -212428.4695 17737.5140 0.0000 0.0000 34421.1421 -155980.1941 298.5180 -190401.3362 -155893.6183 298.5540 -191.9288 -162.0403 558808.7566 5.0109 4.9706 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6675000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6675000 WRITING COORDINATES TO RESTART FILE AT STEP 6675000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6675000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6676000 -321.906 50.5377 54.6656 50.5375 -156.411 26.5098 54.665 26.5104 -192.919 GPRESSURE: 6676000 -321.367 -34.5315 34.8636 -16.54 -113.014 62.8181 119.23 38.2237 -139.499 PRESSAVG: 6676000 6.34397 34.5556 -16.6985 34.5556 -23.5183 2.62526 -16.6985 2.6253 18.63 GPRESSAVG: 6676000 6.47642 34.8561 -16.5309 34.7143 -23.7091 2.91588 -16.9094 2.62874 18.7423 TIMING: 6676000 CPU: 17468.9, 0.00461381/step Wall: 17468.9, 0.00461381/step, 4.26009 hours remaining, 209.539062 MB of memory in use. ENERGY: 6676000 614.5697 1725.7635 1704.4906 104.9827 -212644.3964 18222.5699 0.0000 0.0000 34511.5419 -155760.4781 299.3020 -190272.0199 -155667.8660 298.1673 -223.7451 -191.2932 561734.4821 0.4852 0.5032 LDB: ============= START OF LOAD BALANCING ============== 17472.9 LDB: ============== END OF LOAD BALANCING =============== 17472.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17472.9 LDB: ============= START OF LOAD BALANCING ============== 17473.1 LDB: Largest compute 5795 load 0.024893 is 20.8% of average load 0.119744 LDB: Average compute 0.001336 is 1.1% of average load 0.119744 LDB: TIME 17473.1 LOAD: AVG 0.119744 MAX 0.16416 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.168 MB LDB: TIME 17473.1 LOAD: AVG 0.119744 MAX 0.16416 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.371 MB LDB: TIME 17473.1 LOAD: AVG 0.119744 MAX 0.16416 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.371 MB LDB: ============== END OF LOAD BALANCING =============== 17473.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17473.1 PRESSURE: 6677000 -103.529 3.81464 67.4863 3.81469 59.7735 -24.1154 67.4864 -24.1154 -117.512 GPRESSURE: 6677000 -138.937 -52.8696 -13.6399 -47.4163 90.2663 102.475 64.6978 -54.9183 -0.634785 PRESSAVG: 6677000 -5.97736 0.515156 -5.65315 0.515126 -15.5805 21.9405 -5.65313 21.9404 26.3025 GPRESSAVG: 6677000 -6.19221 0.395069 -5.82126 0.175233 -15.6479 21.7048 -5.49094 21.7086 26.5081 TIMING: 6677000 CPU: 17471.5, 0.00260328/step Wall: 17471.5, 0.00260328/step, 2.40298 hours remaining, 209.371094 MB of memory in use. ENERGY: 6677000 597.4040 1807.3387 1708.3954 125.0051 -212321.2616 18203.5512 0.0000 0.0000 34216.0889 -155663.4782 296.7397 -189879.5672 -155564.4795 298.5339 -53.7559 -16.4352 560173.3253 1.5816 1.5560 PRESSURE: 6678000 -159.121 68.2056 -21.5655 68.2057 -211.792 -31.2045 -21.5664 -31.205 54.6945 GPRESSURE: 6678000 -133.352 79.9438 55.9602 61.5478 -174.773 -62.5849 -91.2124 -65.0655 84.5717 PRESSAVG: 6678000 -13.7505 7.58543 -4.01968 7.58548 -7.42278 2.97983 -4.0197 2.97984 27.0971 GPRESSAVG: 6678000 -13.7533 7.01071 -3.91596 7.86626 -7.20973 2.99611 -4.16145 3.19539 26.8244 TIMING: 6678000 CPU: 17474.1, 0.0025847/step Wall: 17474.1, 0.0025847/step, 2.38511 hours remaining, 209.609375 MB of memory in use. ENERGY: 6678000 573.2711 1783.3632 1718.3323 98.4444 -212469.1302 18240.4448 0.0000 0.0000 34047.6059 -156007.6686 295.2785 -190055.2744 -155910.7550 298.1139 -105.4060 -74.5178 562174.5258 1.9746 1.9538 PRESSURE: 6679000 390.808 14.2952 83.1996 14.2956 218.323 101.568 83.1993 101.568 124.737 GPRESSURE: 6679000 463.574 40.2704 38.4863 -60.3488 241.526 -21.9735 91.921 153.701 135.276 PRESSAVG: 6679000 -17.0227 -11.2413 4.21701 -11.2413 19.7652 -13.8261 4.21696 -13.8261 15.6376 GPRESSAVG: 6679000 -17.2568 -10.7339 3.74752 -11.4296 19.8462 -13.4323 4.37482 -13.7165 15.5722 TIMING: 6679000 CPU: 17476.7, 0.00258394/step Wall: 17476.7, 0.00258394/step, 2.38368 hours remaining, 209.609375 MB of memory in use. ENERGY: 6679000 620.3744 1755.5700 1724.6532 117.3690 -213387.3192 18709.4703 0.0000 0.0000 34462.9148 -155996.9676 298.8803 -190459.8824 -155895.8474 297.5295 244.6225 280.1256 558788.9563 6.1267 6.0539 PRESSURE: 6680000 -206.803 74.4659 48.4567 74.465 -107.515 62.376 48.4571 62.3757 -81.1647 GPRESSURE: 6680000 -223.395 23.3784 116.082 74.925 -51.7827 34.2137 57.3719 78.4285 -22.7271 PRESSAVG: 6680000 -13.4774 2.4792 8.98406 2.4792 1.31916 16.2346 8.98405 16.2346 11.7837 GPRESSAVG: 6680000 -13.2543 2.79096 9.3433 2.3486 0.901508 16.0981 8.69221 15.9759 11.6477 TIMING: 6680000 CPU: 17479.3, 0.00259164/step Wall: 17479.3, 0.00259164/step, 2.39007 hours remaining, 209.609375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6680000 592.7666 1815.5941 1688.0973 92.6486 -212549.0790 18172.1595 0.0000 0.0000 34460.8898 -155726.9232 298.8627 -190187.8130 -155634.6623 298.1470 -131.8278 -99.3015 562286.9543 -0.1248 -0.2350 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6680000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6680000 WRITING COORDINATES TO RESTART FILE AT STEP 6680000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6680000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 17483.2 LDB: ============== END OF LOAD BALANCING =============== 17483.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17483.2 LDB: ============= START OF LOAD BALANCING ============== 17483.5 LDB: Largest compute 5795 load 0.023165 is 19.4% of average load 0.119605 LDB: Average compute 0.001344 is 1.1% of average load 0.119605 LDB: TIME 17483.5 LOAD: AVG 0.119605 MAX 0.164387 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.617 MB LDB: TIME 17483.5 LOAD: AVG 0.119605 MAX 0.164387 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.625 MB LDB: TIME 17483.5 LOAD: AVG 0.119605 MAX 0.164387 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.625 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17483.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17483.5 PRESSURE: 6681000 -141.629 68.0985 -1.02277 68.0984 -197.53 53.33 -1.02347 53.3302 -76.7496 GPRESSURE: 6681000 -131.19 20.7539 9.94031 27.0772 -165.812 -4.50043 -22.7889 78.0372 -16.3313 PRESSAVG: 6681000 -1.79316 -6.85416 -13.9249 -6.85418 2.71176 -16.7101 -13.9249 -16.7101 -0.388618 GPRESSAVG: 6681000 -2.01638 -7.29864 -14.2108 -6.83487 2.80116 -16.616 -13.6264 -16.6146 -0.148893 TIMING: 6681000 CPU: 17481.9, 0.0026219/step Wall: 17481.9, 0.0026219/step, 2.41724 hours remaining, 209.300781 MB of memory in use. ENERGY: 6681000 601.7431 1786.7420 1717.8955 98.2872 -212138.1989 18208.7469 0.0000 0.0000 34373.9830 -155350.8012 298.1090 -189724.7842 -155263.2636 298.9198 -138.6364 -104.4444 563605.4439 0.1767 0.2120 PRESSURE: 6682000 91.7226 162.85 -69.2955 162.849 -87.9416 -88.3197 -69.295 -88.3207 234.189 GPRESSURE: 6682000 110.547 83.8555 -59.8351 251.565 -40.2198 -74.7057 -59.6498 -86.5401 281.832 PRESSAVG: 6682000 16.4144 24.7145 -1.80514 24.7145 -51.2997 1.88591 -1.80512 1.8859 40.1265 GPRESSAVG: 6682000 16.3773 24.5803 -1.99421 24.6449 -51.3239 2.09158 -1.74396 2.18171 40.2347 TIMING: 6682000 CPU: 17484.5, 0.00258937/step Wall: 17484.5, 0.00258937/step, 2.38654 hours remaining, 209.503906 MB of memory in use. ENERGY: 6682000 549.7694 1806.0823 1716.3129 115.1079 -212311.2220 18251.2929 0.0000 0.0000 34688.4523 -155184.2043 300.8362 -189872.6566 -155086.2912 299.5720 79.3234 117.3863 561325.2350 1.7471 1.7627 PRESSURE: 6683000 54.1226 -138.909 -225.952 -138.908 149.497 233.312 -225.953 233.313 75.1135 GPRESSURE: 6683000 43.7836 -132.835 -238.33 -191.668 153.107 195.874 -182.583 228.297 163.623 PRESSAVG: 6683000 52.6351 1.25922 -16.2947 1.25923 -20.3837 15.7257 -16.2947 15.7257 -17.7894 GPRESSAVG: 6683000 52.5579 1.50963 -16.0691 1.40135 -20.3014 15.7334 -16.7517 15.5988 -18.108 TIMING: 6683000 CPU: 17487.1, 0.00258419/step Wall: 17487.1, 0.00258419/step, 2.38105 hours remaining, 209.707031 MB of memory in use. ENERGY: 6683000 585.1911 1794.3327 1733.9400 100.8075 -212164.1808 18310.6641 0.0000 0.0000 34507.9636 -155131.2817 299.2710 -189639.2453 -155045.3577 299.7583 92.9111 120.1712 563073.0504 4.8207 4.7162 PRESSURE: 6684000 -261.703 93.3932 1.30663 93.3939 -299.843 145.429 1.30616 145.428 -332.596 GPRESSURE: 6684000 -220.317 75.3488 21.2082 145.953 -319.226 212.506 28.5534 39.029 -238.561 PRESSAVG: 6684000 -7.26654 32.2959 -21.3127 32.2959 3.25049 -17.9962 -21.3127 -17.9962 -2.34991 GPRESSAVG: 6684000 -7.24249 32.489 -21.2807 32.6791 3.21089 -18.165 -21.4717 -17.801 -2.31964 TIMING: 6684000 CPU: 17489.7, 0.00259217/step Wall: 17489.7, 0.00259217/step, 2.38768 hours remaining, 209.707031 MB of memory in use. ENERGY: 6684000 592.4804 1763.3008 1708.9767 112.5838 -211965.3083 17958.5824 0.0000 0.0000 34457.6840 -155371.7002 298.8349 -189829.3842 -155278.4911 299.6061 -298.0473 -259.3681 562218.9804 -2.1220 -2.1171 LDB: ============= START OF LOAD BALANCING ============== 17493.6 LDB: ============== END OF LOAD BALANCING =============== 17493.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17493.6 LDB: ============= START OF LOAD BALANCING ============== 17493.9 LDB: Largest compute 5795 load 0.023712 is 19.8% of average load 0.119707 LDB: Average compute 0.001342 is 1.1% of average load 0.119707 LDB: TIME 17493.9 LOAD: AVG 0.119707 MAX 0.164156 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.492 MB LDB: TIME 17493.9 LOAD: AVG 0.119707 MAX 0.164156 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.516 MB LDB: TIME 17493.9 LOAD: AVG 0.119707 MAX 0.164156 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.516 MB LDB: ============== END OF LOAD BALANCING =============== 17493.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 17493.9 Info: useSync: 0 useProxySync: 0 PRESSURE: 6685000 -180.313 -54.2451 54.2707 -54.2444 -256.153 89.575 54.2706 89.5735 -16.0574 GPRESSURE: 6685000 -130.964 11.4642 129.396 -51.7029 -197.417 20.5789 5.58596 45.7709 -10.4217 PRESSAVG: 6685000 9.97053 38.6258 -14.392 38.6258 4.99639 23.3224 -14.392 23.3224 -25.836 GPRESSAVG: 6685000 9.88092 38.2913 -14.781 38.1705 4.80673 23.1942 -14.1811 22.8283 -25.7792 TIMING: 6685000 CPU: 17492.3, 0.00260185/step Wall: 17492.3, 0.00260185/step, 2.39587 hours remaining, 207.082031 MB of memory in use. ENERGY: 6685000 608.2065 1819.9196 1716.0977 105.7894 -211887.1802 18004.0280 0.0000 0.0000 34432.6011 -155200.5381 298.6174 -189633.1392 -155105.9120 300.0760 -150.8413 -112.9343 561718.7967 -3.6230 -3.6972 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6685000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6685000 WRITING COORDINATES TO RESTART FILE AT STEP 6685000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6685000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6686000 157.392 -111.961 -40.8695 -111.96 -180.272 87.2772 -40.8684 87.2769 121.509 GPRESSURE: 6686000 169.787 -102.257 -51.6942 -129.839 -136.721 12.2244 -138.884 140.223 163.402 PRESSAVG: 6686000 -25.8325 16.7495 -21.2252 16.7496 28.6949 -14.5442 -21.2252 -14.5442 -13.9646 GPRESSAVG: 6686000 -26.1343 17.0506 -21.1966 16.1217 28.5404 -14.5279 -21.2595 -14.439 -13.7324 TIMING: 6686000 CPU: 17495, 0.00268738/step Wall: 17495, 0.00268738/step, 2.47388 hours remaining, 207.207031 MB of memory in use. ENERGY: 6686000 574.1156 1744.4800 1693.2844 102.5540 -212596.8136 18398.0607 0.0000 0.0000 34441.2495 -155643.0693 298.6924 -190084.3188 -155549.4190 299.5113 32.8759 65.4893 561442.6676 -3.7007 -3.7755 PRESSURE: 6687000 39.123 154.935 -62.2511 154.935 21.9905 -33.3017 -62.2507 -33.3018 188.668 GPRESSURE: 6687000 77.0293 132.214 -34.4866 123.868 53.8968 -37.2636 32.9977 18.7397 221.2 PRESSAVG: 6687000 -7.59732 -14.7483 4.73465 -14.7483 -12.2514 -11.9763 4.73466 -11.9764 20.1279 GPRESSAVG: 6687000 -7.54574 -14.5119 4.49412 -14.6227 -12.1919 -12.1862 4.65397 -11.8406 19.8154 TIMING: 6687000 CPU: 17497.5, 0.00258423/step Wall: 17497.5, 0.00258423/step, 2.37821 hours remaining, 207.207031 MB of memory in use. ENERGY: 6687000 578.2010 1853.4482 1705.8714 92.0400 -212786.7185 18439.5747 0.0000 0.0000 34639.3189 -155478.2644 300.4101 -190117.5832 -155383.7198 298.8537 83.2604 117.3755 561218.1258 0.0931 0.0259 PRESSURE: 6688000 163.956 -37.7367 206.621 -37.7351 -73.3101 21.0998 206.621 21.1009 -183.232 GPRESSURE: 6688000 170.748 -68.3541 148.711 35.1874 -45.0261 46.8723 243.355 51.1196 -109.3 PRESSAVG: 6688000 37.9276 18.4608 7.13294 18.4608 -71.4164 7.29287 7.13295 7.29285 28.9061 GPRESSAVG: 6688000 37.9677 18.075 7.02058 18.8944 -71.3537 7.18298 7.11939 7.61195 29.0758 TIMING: 6688000 CPU: 17500.1, 0.0025807/step Wall: 17500.1, 0.0025807/step, 2.37425 hours remaining, 207.207031 MB of memory in use. ENERGY: 6688000 637.8034 1867.3548 1691.9104 99.3900 -212280.6822 18200.9228 0.0000 0.0000 34401.0663 -155382.2345 298.3439 -189783.3008 -155290.4337 299.1734 -30.8619 5.4737 560403.3007 -1.5276 -1.4367 LDB: ============= START OF LOAD BALANCING ============== 17504.1 LDB: ============== END OF LOAD BALANCING =============== 17504.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17504.1 LDB: ============= START OF LOAD BALANCING ============== 17504.3 LDB: Largest compute 5795 load 0.023721 is 19.8% of average load 0.119615 LDB: Average compute 0.001342 is 1.1% of average load 0.119615 LDB: TIME 17504.3 LOAD: AVG 0.119615 MAX 0.164676 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.102 MB LDB: TIME 17504.3 LOAD: AVG 0.119615 MAX 0.164676 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.105 MB LDB: TIME 17504.3 LOAD: AVG 0.119615 MAX 0.164676 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.105 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17504.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17504.3 PRESSURE: 6689000 145.598 64.8743 -6.93617 64.8735 -300.538 88.0476 -6.93574 88.0467 -103.31 GPRESSURE: 6689000 156.624 36.9794 -64.8424 43.7468 -272.571 119.699 -20.1067 115.216 -39.71 PRESSAVG: 6689000 13.7345 -7.77839 -0.158348 -7.77835 -9.41673 8.95667 -0.158347 8.95668 -5.79884 GPRESSAVG: 6689000 13.9994 -7.36262 -0.294425 -7.99689 -9.62421 8.9473 0.352319 8.90201 -5.70123 TIMING: 6689000 CPU: 17502.7, 0.00259865/step Wall: 17502.7, 0.00259865/step, 2.39003 hours remaining, 207.636719 MB of memory in use. ENERGY: 6689000 598.9528 1803.2131 1718.3873 99.7188 -212539.7395 18262.5462 0.0000 0.0000 34505.0089 -155551.9123 299.2453 -190056.9212 -155457.5429 299.2586 -86.0833 -51.8857 561194.8952 -0.4937 -0.4420 PRESSURE: 6690000 34.7465 99.8296 80.8924 99.8297 -131.456 -23.7478 80.8921 -23.7479 -150.653 GPRESSURE: 6690000 64.872 96.795 104.455 48.1382 -83.1177 -51.2418 94.0276 23.9946 -142.465 PRESSAVG: 6690000 4.47765 24.4871 4.27434 24.4871 29.4972 -25.0947 4.27433 -25.0946 -21.8161 GPRESSAVG: 6690000 4.47571 24.5401 4.26129 24.3012 29.8081 -25.0307 3.93195 -24.7358 -22.0223 TIMING: 6690000 CPU: 17505.3, 0.00258593/step Wall: 17505.3, 0.00258593/step, 2.37762 hours remaining, 207.839844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6690000 596.2694 1788.4213 1711.8703 104.7321 -212195.2040 18203.9771 0.0000 0.0000 34631.9759 -155157.9579 300.3465 -189789.9338 -155068.3900 299.4426 -82.4540 -53.5702 561325.5254 4.0529 4.0872 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6690000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6690000 WRITING COORDINATES TO RESTART FILE AT STEP 6690000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6690000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6691000 -26.6697 88.6136 94.2261 88.6123 -8.01501 110.318 94.2256 110.318 142.19 GPRESSURE: 6691000 8.94418 108.717 132.232 90.6908 64.2208 32.2422 60.0462 115.335 136.012 PRESSAVG: 6691000 -5.38502 32.0297 -15.75 32.0297 5.02838 26.3162 -15.75 26.3162 19.0587 GPRESSAVG: 6691000 -5.23463 31.5946 -15.7821 31.9633 4.98667 26.6085 -15.6926 25.781 19.1311 TIMING: 6691000 CPU: 17508, 0.0026395/step Wall: 17508, 0.0026395/step, 2.42614 hours remaining, 207.964844 MB of memory in use. ENERGY: 6691000 611.9856 1818.0029 1747.3968 112.7263 -212219.6132 18282.5630 0.0000 0.0000 34637.1034 -155009.8352 300.3909 -189646.9385 -154906.7627 300.4312 35.8350 69.7256 560884.7520 6.2340 6.2944 PRESSURE: 6692000 -219.208 -24.6326 176.229 -24.6342 -265.459 114.85 176.229 114.85 -84.3306 GPRESSURE: 6692000 -167.552 38.6296 172.737 -26.6691 -222.213 76.7432 208.107 71.4896 -71.8466 PRESSAVG: 6692000 13.8885 2.30708 2.89279 2.30706 -26.4978 -14.8106 2.89282 -14.8106 0.00617267 GPRESSAVG: 6692000 14.1005 2.80466 3.03814 2.11491 -26.5386 -14.8149 2.98493 -15.0556 -0.227724 TIMING: 6692000 CPU: 17510.5, 0.00258402/step Wall: 17510.5, 0.00258402/step, 2.37443 hours remaining, 207.984375 MB of memory in use. ENERGY: 6692000 621.0987 1792.1603 1705.7356 100.1594 -211713.8888 17821.0616 0.0000 0.0000 34757.3453 -154916.3279 301.4337 -189673.6732 -154817.9347 300.7424 -189.6657 -153.8707 561960.1040 -4.2010 -4.2219 LDB: ============= START OF LOAD BALANCING ============== 17514.5 LDB: ============== END OF LOAD BALANCING =============== 17514.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17514.5 LDB: ============= START OF LOAD BALANCING ============== 17514.7 LDB: Largest compute 5795 load 0.022568 is 18.9% of average load 0.119679 LDB: Average compute 0.001346 is 1.1% of average load 0.119679 LDB: TIME 17514.7 LOAD: AVG 0.119679 MAX 0.161841 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.035 MB LDB: TIME 17514.7 LOAD: AVG 0.119679 MAX 0.161841 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.035 MB LDB: TIME 17514.7 LOAD: AVG 0.119679 MAX 0.161841 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.035 MB LDB: ============== END OF LOAD BALANCING =============== 17514.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17514.7 PRESSURE: 6693000 3.73315 -28.9042 30.7335 -28.9041 138.93 88.8794 30.7338 88.88 -119.386 GPRESSURE: 6693000 28.8107 48.3873 102.365 -5.87379 172.149 38.7802 60.6525 34.7221 -82.117 PRESSAVG: 6693000 10.2171 -13.154 6.93256 -13.154 -19.386 -38.1375 6.93254 -38.1375 10.4158 GPRESSAVG: 6693000 10.1601 -13.2823 6.74881 -12.6046 -19.4062 -38.2187 6.90117 -37.9565 10.4863 TIMING: 6693000 CPU: 17513.1, 0.00259048/step Wall: 17513.1, 0.00259048/step, 2.37965 hours remaining, 209.011719 MB of memory in use. ENERGY: 6693000 610.3401 1877.3885 1692.7607 84.3672 -212342.4106 18230.1137 0.0000 0.0000 34537.0229 -155310.4175 299.5230 -189847.4404 -155210.6774 300.0668 7.7589 39.6143 561716.3222 0.4157 0.4134 PRESSURE: 6694000 84.0209 -180.989 94.1667 -180.989 268.593 -103.585 94.1672 -103.586 -124.237 GPRESSURE: 6694000 97.0935 -193.659 160.627 -154.682 351.697 -68.8648 45.097 -111.792 -103.202 PRESSAVG: 6694000 2.02915 -18.5505 -7.45103 -18.5505 -5.44586 -11.6892 -7.45102 -11.6893 10.9343 GPRESSAVG: 6694000 1.96592 -18.4685 -7.53173 -18.55 -5.51136 -11.4837 -7.32679 -11.6168 10.9866 TIMING: 6694000 CPU: 17515.7, 0.0025805/step Wall: 17515.7, 0.0025805/step, 2.36976 hours remaining, 209.156250 MB of memory in use. ENERGY: 6694000 622.3119 1792.5109 1707.9543 98.6952 -212631.1833 18636.4909 0.0000 0.0000 34546.1777 -155227.0424 299.6024 -189773.2201 -155134.4522 299.8526 76.1257 115.1959 563658.0390 2.5059 2.4804 PRESSURE: 6695000 -178.477 -150.397 -43.199 -150.395 -179.271 72.3822 -43.1993 72.3813 -55.2761 GPRESSURE: 6695000 -146.825 -256.354 -35.5476 -44.6519 -133.97 110.576 -14.2654 -19.7054 -30.5485 PRESSAVG: 6695000 -17.3851 -8.58444 0.841359 -8.58447 0.589972 -31.7754 0.841327 -31.7754 13.3354 GPRESSAVG: 6695000 -17.654 -9.16735 0.573544 -8.97542 0.685952 -31.3554 0.911762 -32.0093 13.4349 TIMING: 6695000 CPU: 17518.3, 0.00258843/step Wall: 17518.3, 0.00258843/step, 2.37632 hours remaining, 209.156250 MB of memory in use. ENERGY: 6695000 604.3899 1782.5033 1689.1248 93.3397 -212263.0097 18045.9973 0.0000 0.0000 34661.5211 -155386.1336 300.6027 -190047.6547 -155293.0600 299.5910 -137.6749 -103.7810 561252.2293 -1.1532 -1.1777 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6695000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6695000 WRITING COORDINATES TO RESTART FILE AT STEP 6695000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6695000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6696000 243.833 -41.439 23.8539 -41.4394 38.5847 -21.3667 23.8523 -21.3662 -16.0449 GPRESSURE: 6696000 294.652 -19.1069 -13.2426 -12.909 115.521 4.86972 -23.5195 -76.7817 -48.6323 PRESSAVG: 6696000 14.4239 -8.06443 2.99763 -8.06446 -16.9388 -15.4255 2.99765 -15.4255 33.4339 GPRESSAVG: 6696000 14.2674 -7.81529 3.19432 -7.88296 -16.8316 -15.6836 2.34937 -15.2138 33.2535 TIMING: 6696000 CPU: 17520.9, 0.00260544/step Wall: 17520.9, 0.00260544/step, 2.39122 hours remaining, 209.156250 MB of memory in use. ENERGY: 6696000 574.2706 1748.0740 1703.5233 106.9719 -212110.6920 18298.8426 0.0000 0.0000 34366.7901 -155312.2194 298.0466 -189679.0095 -155220.2773 299.4987 88.7910 120.5134 561499.7550 10.3063 10.2298 LDB: ============= START OF LOAD BALANCING ============== 17524.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 17524.8 LDB: =============== DONE WITH MIGRATION ================ 17524.8 LDB: ============= START OF LOAD BALANCING ============== 17525.1 LDB: Largest compute 5795 load 0.024086 is 20.1% of average load 0.119712 LDB: Average compute 0.001343 is 1.1% of average load 0.119712 LDB: TIME 17525.1 LOAD: AVG 0.119712 MAX 0.16226 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.355 MB LDB: TIME 17525.1 LOAD: AVG 0.119712 MAX 0.16226 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.363 MB LDB: TIME 17525.1 LOAD: AVG 0.119712 MAX 0.16226 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.363 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17525.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17525.1 PRESSURE: 6697000 -63.7809 75.5156 -54.8314 75.5145 -54.044 -114.58 -54.8319 -114.579 -201.86 GPRESSURE: 6697000 8.53748 82.3851 -41.2538 110.94 -40.8168 -146.615 -51.6991 -68.421 -180.285 PRESSAVG: 6697000 -1.3849 0.763278 15.296 0.763319 -5.60401 11.1605 15.296 11.1605 -9.92328 GPRESSAVG: 6697000 -1.06892 1.03793 15.5783 0.789443 -5.88445 11.1107 15.2686 11.2092 -10.0392 TIMING: 6697000 CPU: 17523.5, 0.00259939/step Wall: 17523.5, 0.00259939/step, 2.38494 hours remaining, 207.214844 MB of memory in use. ENERGY: 6697000 590.4526 1848.7051 1685.1558 103.9301 -212200.4248 18115.0363 0.0000 0.0000 34411.0473 -155446.0976 298.4304 -189857.1449 -155356.9886 299.4741 -106.5616 -70.8548 560949.7411 -5.6374 -5.6642 PRESSURE: 6698000 -307.677 -131.034 -5.85636 -131.034 -16.258 -83.8476 -5.85524 -83.8473 2.41463 GPRESSURE: 6698000 -277.919 -187.024 -10.7643 -86.6397 71.6844 -116.012 -67.7603 -49.3311 -13.1878 PRESSAVG: 6698000 -8.15811 -3.84185 8.57919 -3.84183 -12.9391 -41.4594 8.57917 -41.4594 26.0659 GPRESSAVG: 6698000 -8.34905 -3.6627 8.39154 -3.86365 -13.1329 -41.3721 8.604 -41.3915 26.2733 TIMING: 6698000 CPU: 17526.1, 0.00259757/step Wall: 17526.1, 0.00259757/step, 2.38255 hours remaining, 207.214844 MB of memory in use. ENERGY: 6698000 617.6776 1807.5516 1691.0838 112.0279 -212309.1293 18184.0406 0.0000 0.0000 34581.0047 -155315.7431 299.9044 -189896.7479 -155229.0503 298.8210 -107.1735 -73.1408 561986.6218 1.6562 1.5971 PRESSURE: 6699000 267.611 -68.2665 41.703 -68.2667 22.5859 -76.0231 41.7035 -76.0222 -57.1634 GPRESSURE: 6699000 330.388 -105.814 62.6237 15.3934 23.8345 -24.757 57.2073 -29.6665 -27.6256 PRESSAVG: 6699000 44.4331 -14.3435 5.20521 -14.3435 -42.5183 7.83769 5.20523 7.83767 0.417223 GPRESSAVG: 6699000 44.3548 -14.4146 5.48537 -14.8454 -42.5183 7.47934 5.4625 7.93704 0.620546 TIMING: 6699000 CPU: 17528.7, 0.00258603/step Wall: 17528.7, 0.00258603/step, 2.37125 hours remaining, 207.234375 MB of memory in use. ENERGY: 6699000 613.3485 1776.7588 1702.8540 102.8258 -212072.4776 18234.6177 0.0000 0.0000 34487.2018 -155154.8711 299.0909 -189642.0728 -155066.5987 299.5885 77.6780 108.8655 560595.1872 0.7774 0.8190 PRESSURE: 6700000 24.4286 54.0298 23.621 54.029 -84.3065 17.5689 23.6227 17.57 -9.0528 GPRESSURE: 6700000 113.131 27.3999 40.122 103.283 -151.167 -1.07598 -34.3967 2.03618 61.5167 PRESSAVG: 6700000 12.4046 -12.4224 2.84459 -12.4224 -11.5225 -0.606126 2.84455 -0.606088 5.10638 GPRESSAVG: 6700000 12.6046 -12.8636 2.50103 -12.1134 -11.5453 -0.481057 3.01204 -0.553651 4.862 TIMING: 6700000 CPU: 17531.3, 0.00259241/step Wall: 17531.3, 0.00259241/step, 2.37637 hours remaining, 207.234375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6700000 588.1528 1861.7616 1690.9521 106.8035 -212049.0729 18168.7731 0.0000 0.0000 34310.9301 -155321.6997 297.5622 -189632.6298 -155224.4648 299.4589 -22.9769 7.8272 561730.2642 1.9961 1.9738 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6700000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6700000 WRITING COORDINATES TO RESTART FILE AT STEP 6700000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6700000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 17535.3 LDB: ============== END OF LOAD BALANCING =============== 17535.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17535.3 LDB: ============= START OF LOAD BALANCING ============== 17535.5 LDB: Largest compute 5795 load 0.022657 is 18.9% of average load 0.119634 LDB: Average compute 0.001340 is 1.1% of average load 0.119634 LDB: TIME 17535.5 LOAD: AVG 0.119634 MAX 0.165116 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 211.055 MB LDB: TIME 17535.5 LOAD: AVG 0.119634 MAX 0.165116 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.074 MB LDB: TIME 17535.5 LOAD: AVG 0.119634 MAX 0.165116 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.074 MB LDB: ============== END OF LOAD BALANCING =============== 17535.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17535.5 PRESSURE: 6701000 71.8148 -187.249 -100.2 -187.248 -270.105 109.297 -100.2 109.297 225.513 GPRESSURE: 6701000 87.498 -146.548 -227.191 -281.312 -282.325 126.859 -18.2406 70.6348 317.76 PRESSAVG: 6701000 -15.2816 -4.84878 -0.564929 -4.84877 9.72319 32.4404 -0.56489 32.4404 22.3142 GPRESSAVG: 6701000 -15.1962 -4.45218 -0.796861 -5.37557 9.63891 32.5603 -1.00544 32.2527 22.3775 TIMING: 6701000 CPU: 17533.9, 0.00267026/step Wall: 17533.9, 0.00267026/step, 2.447 hours remaining, 208.500000 MB of memory in use. ENERGY: 6701000 550.5213 1833.2573 1701.0711 94.3433 -212852.0280 18421.8575 0.0000 0.0000 34661.3154 -155589.6620 300.6009 -190250.9775 -155508.1137 299.2077 9.0744 40.9775 561148.9113 5.5853 5.6068 PRESSURE: 6702000 -238.849 130.365 -55.2618 130.366 67.529 88.5858 -55.261 88.5874 -236.048 GPRESSURE: 6702000 -150.056 206.766 -69.0141 79.5051 40.4298 101.628 -43.6447 115.83 -213.921 PRESSAVG: 6702000 53.26 -16.3137 -31.8239 -16.3137 -11.6809 10.3744 -31.8239 10.3744 -34.6231 GPRESSAVG: 6702000 53.3728 -16.273 -31.8189 -16.0895 -11.7472 10.3743 -31.9166 10.4794 -34.481 TIMING: 6702000 CPU: 17536.5, 0.00258221/step Wall: 17536.5, 0.00258221/step, 2.3656 hours remaining, 208.703125 MB of memory in use. ENERGY: 6702000 611.3953 1841.3792 1721.4990 100.1377 -211909.5861 18003.8317 0.0000 0.0000 34470.4137 -155160.9295 298.9453 -189631.3432 -155067.5001 299.4216 -135.7894 -107.8489 562881.8843 2.3187 2.3815 PRESSURE: 6703000 -16.9422 -159.005 -80.6894 -159.004 -171.877 46.9206 -80.6907 46.9214 55.0942 GPRESSURE: 6703000 -12.5115 -196.721 -92.3613 -96.9459 -102.924 5.71831 -110.83 31.7093 78.2877 PRESSAVG: 6703000 -21.2797 -2.94089 -28.8127 -2.9409 8.91211 21.9841 -28.8127 21.984 18.1714 GPRESSAVG: 6703000 -21.1282 -3.12658 -28.7505 -2.91837 8.90379 21.8549 -28.8273 22.0762 17.9985 TIMING: 6703000 CPU: 17539.1, 0.00258698/step Wall: 17539.1, 0.00258698/step, 2.36924 hours remaining, 208.703125 MB of memory in use. ENERGY: 6703000 620.4528 1764.1916 1696.5107 110.5006 -211923.5365 18337.5627 0.0000 0.0000 34584.5752 -154809.7429 299.9354 -189394.3181 -154718.6093 299.3534 -44.5748 -12.3825 563777.8080 1.9346 1.9247 PRESSURE: 6704000 -109.674 17.1746 15.6762 17.1754 -36.6073 -50.4614 15.6769 -50.4608 32.5589 GPRESSURE: 6704000 -81.8478 27.9856 101.48 18.7561 21.8666 -95.3657 -22.7486 6.82446 55.1481 PRESSAVG: 6704000 3.18437 -15.1743 -32.518 -15.1743 13.955 -9.37868 -32.518 -9.37874 7.7796 GPRESSAVG: 6704000 2.97964 -15.0345 -32.9847 -15.2145 13.8956 -9.31356 -32.3374 -9.69587 7.82775 TIMING: 6704000 CPU: 17541.7, 0.00258694/step Wall: 17541.7, 0.00258694/step, 2.36849 hours remaining, 208.703125 MB of memory in use. ENERGY: 6704000 606.8348 1768.2745 1692.7843 92.4715 -212173.7673 18219.9370 0.0000 0.0000 34563.2436 -155230.2217 299.7504 -189793.4653 -155132.3116 300.0870 -37.9074 -1.6110 561795.9110 8.3063 8.2343 LDB: ============= START OF LOAD BALANCING ============== 17545.6 LDB: ============== END OF LOAD BALANCING =============== 17545.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17545.6 LDB: ============= START OF LOAD BALANCING ============== 17545.9 LDB: Largest compute 5795 load 0.022182 is 18.5% of average load 0.119621 LDB: Average compute 0.001348 is 1.1% of average load 0.119621 LDB: TIME 17545.9 LOAD: AVG 0.119621 MAX 0.165993 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.082 MB LDB: TIME 17545.9 LOAD: AVG 0.119621 MAX 0.165993 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.324 MB LDB: TIME 17545.9 LOAD: AVG 0.119621 MAX 0.165993 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.324 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17545.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17545.9 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6705000 WRITING COORDINATES TO RESTART FILE AT STEP 6705000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6705000 -33.9141 152.857 22.5738 152.857 -92.6768 139.251 22.5747 139.252 -24.6126 GPRESSURE: 6705000 79.277 163.904 17.2654 110.013 -71.7686 103.098 -6.21971 139.123 -53.2335 PRESSAVG: 6705000 -2.11023 22.9708 -49.8961 22.9708 -6.47875 -2.40346 -49.8961 -2.40348 12.5136 GPRESSAVG: 6705000 -1.93126 23.1452 -49.4609 23.0409 -6.54053 -2.3116 -49.8149 -2.45833 12.2804 TIMING: 6705000 CPU: 17544.4, 0.00265982/step Wall: 17544.4, 0.00265982/step, 2.43447 hours remaining, 208.566406 MB of memory in use. ENERGY: 6705000 573.4364 1828.2637 1693.6981 91.5599 -211957.4468 17950.5771 0.0000 0.0000 34576.7619 -155243.1498 299.8676 -189819.9116 -155148.7622 299.3867 -50.4011 -15.2417 560271.3247 1.3082 1.2695 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6705000 WRITING VELOCITIES TO RESTART FILE AT STEP 6705000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6706000 -274.409 -102.294 11.9887 -102.294 -436.629 49.6076 11.9889 49.6077 -261.399 GPRESSURE: 6706000 -256.456 -76.6743 12.1905 -58.5746 -399.505 68.0138 -67.7258 51.5568 -224.959 PRESSAVG: 6706000 2.84909 3.6935 -3.51052 3.69353 -30.1948 22.4357 -3.51053 22.4357 27.6507 GPRESSAVG: 6706000 2.92046 3.47805 -3.82662 4.2041 -30.3744 22.3384 -3.48505 22.5772 27.6453 TIMING: 6706000 CPU: 17547, 0.0025913/step Wall: 17547, 0.0025913/step, 2.37104 hours remaining, 208.566406 MB of memory in use. ENERGY: 6706000 596.7480 1765.0886 1656.2250 101.8448 -211754.7089 17907.0685 0.0000 0.0000 34638.3847 -155089.3492 300.4020 -189727.7339 -154998.3363 299.6135 -324.1458 -293.6399 563714.1801 0.1016 0.0638 PRESSURE: 6707000 -66.005 29.5137 159.673 29.5127 -109.249 133.984 159.673 133.984 -145.782 GPRESSURE: 6707000 -82.6854 28.7004 164.506 39.4104 -14.1729 36.571 150.949 157.577 -125.873 PRESSAVG: 6707000 15.466 -30.7654 34.0359 -30.7654 -7.5765 7.26074 34.0359 7.2607 -3.54173 GPRESSAVG: 6707000 15.5232 -31.2536 34.2086 -31.0532 -7.26846 7.56298 33.6555 6.84593 -3.51834 TIMING: 6707000 CPU: 17549.5, 0.00258579/step Wall: 17549.5, 0.00258579/step, 2.36528 hours remaining, 208.566406 MB of memory in use. ENERGY: 6707000 596.6757 1799.2859 1691.3920 104.3051 -211399.2328 17955.4500 0.0000 0.0000 34298.5909 -154953.5332 297.4552 -189252.1241 -154860.9466 299.9813 -107.0119 -74.2437 562966.4757 1.4493 1.5788 PRESSURE: 6708000 -221.775 -125.311 -125.757 -125.31 11.6318 62.6622 -125.757 62.6633 61.9953 GPRESSURE: 6708000 -186.863 -57.1244 -112.749 -51.1912 23.2862 46.7493 -159.693 65.7071 117.105 PRESSAVG: 6708000 -17.5257 -13.1394 -8.84081 -13.1394 36.0313 8.41514 -8.84086 8.41512 -19.4322 GPRESSAVG: 6708000 -17.1556 -12.8615 -8.8978 -13.4383 36.1689 8.31758 -8.82823 9.04425 -19.7503 TIMING: 6708000 CPU: 17552.1, 0.00258519/step Wall: 17552.1, 0.00258519/step, 2.36401 hours remaining, 208.566406 MB of memory in use. ENERGY: 6708000 559.4618 1777.1263 1703.0489 102.5402 -212395.0098 18273.4620 0.0000 0.0000 34512.8832 -155466.4874 299.3136 -189979.3707 -155366.9303 299.3662 -49.3827 -15.4907 562766.9511 -0.3089 -0.2457 LDB: ============= START OF LOAD BALANCING ============== 17556.1 LDB: ============== END OF LOAD BALANCING =============== 17556.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17556.1 LDB: ============= START OF LOAD BALANCING ============== 17556.3 LDB: Largest compute 5795 load 0.022042 is 18.4% of average load 0.119683 LDB: Average compute 0.001339 is 1.1% of average load 0.119683 LDB: TIME 17556.3 LOAD: AVG 0.119683 MAX 0.164311 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.637 MB LDB: TIME 17556.3 LOAD: AVG 0.119683 MAX 0.164311 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.637 MB LDB: TIME 17556.3 LOAD: AVG 0.119683 MAX 0.164311 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.637 MB LDB: ============== END OF LOAD BALANCING =============== 17556.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17556.3 PRESSURE: 6709000 -359.053 -95.8034 88.233 -95.8041 -184.503 128.985 88.2322 128.985 -19.4237 GPRESSURE: 6709000 -297.738 -95.4307 92.3384 -69.3952 -149.238 130.73 100.062 100.789 -13.7889 PRESSAVG: 6709000 -16.92 -31.2339 -14.702 -31.234 4.10579 -5.71548 -14.702 -5.71545 4.03023 GPRESSAVG: 6709000 -16.8122 -31.0409 -14.5667 -31.2969 4.00919 -5.9021 -14.8023 -5.88371 4.04714 TIMING: 6709000 CPU: 17554.7, 0.00259879/step Wall: 17554.7, 0.00259879/step, 2.37573 hours remaining, 207.410156 MB of memory in use. ENERGY: 6709000 621.4203 1792.5231 1720.5969 100.2544 -212010.6513 17888.2188 0.0000 0.0000 34741.0528 -155146.5848 301.2924 -189887.6377 -155056.0733 299.7659 -187.6601 -153.5883 561996.0012 -2.9280 -2.9186 PRESSURE: 6710000 135.102 -125.655 -25.2789 -125.655 -193.254 -84.6549 -25.2793 -84.654 -78.8127 GPRESSURE: 6710000 164.393 -56.264 -144.558 -144.183 -168.133 -81.3734 -14.7648 -14.5313 -32.4201 PRESSAVG: 6710000 16.3189 -30.2741 0.547056 -30.2741 -13.3722 13.8342 0.547056 13.8342 -7.29149 GPRESSAVG: 6710000 16.3623 -30.6964 0.679581 -29.8795 -13.1525 13.8835 0.269134 13.9136 -7.3853 TIMING: 6710000 CPU: 17557.3, 0.00258346/step Wall: 17557.3, 0.00258346/step, 2.361 hours remaining, 207.632812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6710000 626.9999 1778.6059 1691.3779 104.9485 -212278.3160 18127.8864 0.0000 0.0000 34524.1984 -155424.2990 299.4118 -189948.4974 -155331.5090 300.0245 -45.6550 -12.0534 561297.9794 -1.4483 -1.3918 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6710000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6710000 WRITING COORDINATES TO RESTART FILE AT STEP 6710000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6710000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6711000 -97.8865 -35.3448 10.5351 -35.3445 -62.3271 3.76409 10.5352 3.7653 -62.7746 GPRESSURE: 6711000 -37.4042 -33.4186 -72.449 -31.8975 -41.9173 0.903485 12.0775 130.96 -39.8391 PRESSAVG: 6711000 -13.8089 -41.437 9.08191 -41.437 26.8135 -5.84007 9.08194 -5.84004 -7.18416 GPRESSAVG: 6711000 -13.7624 -41.3088 8.6566 -41.4299 26.8836 -6.11628 9.48729 -5.87676 -7.28453 TIMING: 6711000 CPU: 17559.9, 0.00261034/step Wall: 17559.9, 0.00261034/step, 2.38483 hours remaining, 207.835938 MB of memory in use. ENERGY: 6711000 616.3664 1861.5778 1711.2127 107.5649 -212225.6853 18197.9841 0.0000 0.0000 34619.7564 -155111.2231 300.2405 -189730.9795 -155022.2224 300.2423 -74.3294 -39.7202 561319.9779 1.9402 1.9455 PRESSURE: 6712000 9.91656 -63.8132 1.60274 -63.8124 -258.047 90.2433 1.60233 90.2433 -296.497 GPRESSURE: 6712000 -8.41733 -39.0873 32.2224 -111.551 -214.829 65.4057 14.8143 65.6273 -223.006 PRESSAVG: 6712000 20.6845 8.8114 -8.46914 8.81141 -15.1329 4.85443 -8.46916 4.85444 -17.0882 GPRESSAVG: 6712000 20.5905 8.66341 -8.10094 8.49732 -15.2239 5.17564 -8.6519 4.516 -16.8454 TIMING: 6712000 CPU: 17562.5, 0.00259594/step Wall: 17562.5, 0.00259594/step, 2.37096 hours remaining, 207.835938 MB of memory in use. ENERGY: 6712000 571.5327 1833.3034 1721.0950 107.8212 -212188.1365 17866.9128 0.0000 0.0000 34851.5345 -155235.9370 302.2506 -190087.4715 -155149.3522 300.0041 -181.5425 -148.7507 561558.5927 -3.8455 -3.8263 LDB: ============= START OF LOAD BALANCING ============== 17566.4 LDB: ============== END OF LOAD BALANCING =============== 17566.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17566.5 LDB: ============= START OF LOAD BALANCING ============== 17566.7 LDB: Largest compute 5795 load 0.021106 is 17.6% of average load 0.119589 LDB: Average compute 0.001335 is 1.1% of average load 0.119589 LDB: TIME 17566.7 LOAD: AVG 0.119589 MAX 0.16972 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.047 MB LDB: TIME 17566.7 LOAD: AVG 0.119589 MAX 0.16972 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.047 MB LDB: TIME 17566.7 LOAD: AVG 0.119589 MAX 0.16972 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.047 MB LDB: ============== END OF LOAD BALANCING =============== 17566.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17566.7 PRESSURE: 6713000 -25.6775 104.544 -155.022 104.542 57.7714 9.59483 -155.022 9.59449 255.003 GPRESSURE: 6713000 -20.4546 42.638 -147.395 134.608 133.236 -28.0943 -100.909 -1.71168 269.577 PRESSAVG: 6713000 -20.8927 -4.30861 -5.87409 -4.30856 6.93655 1.13355 -5.87407 1.13355 -12.4392 GPRESSAVG: 6713000 -21.0049 -4.45764 -5.50069 -4.60952 6.86783 1.06591 -6.05351 1.57629 -12.3871 TIMING: 6713000 CPU: 17565.1, 0.00260375/step Wall: 17565.1, 0.00260375/step, 2.37737 hours remaining, 207.355469 MB of memory in use. ENERGY: 6713000 610.6011 1803.9096 1708.3376 97.4758 -212972.6098 18616.0867 0.0000 0.0000 34595.8697 -155540.3293 300.0333 -190136.1990 -155445.5364 299.9261 95.6989 127.4528 561407.0385 -8.7984 -8.8414 PRESSURE: 6714000 -21.8578 158.549 -1.19638 158.549 40.7085 -57.0464 -1.19621 -57.0457 59.1524 GPRESSURE: 6714000 -31.7409 172.353 102.264 78.8568 142.807 -100.786 -133.127 -33.5466 54.5951 PRESSAVG: 6714000 -3.46027 -28.88 -1.94922 -28.88 25.0829 -17.8756 -1.94924 -17.8756 -21.5985 GPRESSAVG: 6714000 -3.2922 -28.5499 -2.11533 -28.7704 24.8202 -17.8404 -2.4299 -17.9518 -21.515 TIMING: 6714000 CPU: 17567.7, 0.00258491/step Wall: 17567.7, 0.00258491/step, 2.35945 hours remaining, 207.558594 MB of memory in use. ENERGY: 6714000 595.1128 1808.7546 1739.8938 111.6462 -212525.0367 18283.4029 0.0000 0.0000 34564.1580 -155422.0684 299.7583 -189986.2265 -155330.9026 298.4586 26.0011 55.2205 562291.3695 0.0081 0.0044 PRESSURE: 6715000 -124.784 -126.513 -77.5858 -126.513 296.305 70.4542 -77.5875 70.4556 25.7392 GPRESSURE: 6715000 -57.8522 -135.305 -139.805 -187.596 310.421 93.4944 -31.6625 21.6592 49.1522 PRESSAVG: 6715000 -25.976 7.08203 -14.5229 7.08205 4.94659 14.5089 -14.5229 14.5089 31.6887 GPRESSAVG: 6715000 -26.4411 6.85921 -14.7631 6.70267 5.01232 14.6054 -13.8953 14.445 31.9578 TIMING: 6715000 CPU: 17570.3, 0.00258813/step Wall: 17570.3, 0.00258813/step, 2.36167 hours remaining, 207.558594 MB of memory in use. ENERGY: 6715000 600.2787 1772.8802 1736.1320 94.8261 -212476.0084 18454.1505 0.0000 0.0000 34629.0948 -155188.6462 300.3215 -189817.7409 -155096.5039 298.9842 65.7533 100.5738 562801.3257 3.5531 3.5097 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6715000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6715000 WRITING COORDINATES TO RESTART FILE AT STEP 6715000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6715000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6716000 -117.336 -41.6036 -35.6384 -41.6032 -314.103 136.556 -35.6397 136.555 -187.395 GPRESSURE: 6716000 -86.8567 -62.9673 16.6965 -4.51028 -276.318 118.138 -53.8668 126.64 -148.944 PRESSAVG: 6716000 -6.6955 -11.1735 15.9076 -11.1735 -6.4202 -16.0275 15.9076 -16.0274 30.7118 GPRESSAVG: 6716000 -6.29904 -11.2019 15.9177 -10.9777 -6.48124 -15.8897 15.6931 -16.0908 30.4186 TIMING: 6716000 CPU: 17574.2, 0.00387193/step Wall: 17574.2, 0.00387193/step, 3.53206 hours remaining, 207.683594 MB of memory in use. ENERGY: 6716000 621.1743 1758.9757 1708.8547 106.0813 -212070.4985 17952.6233 0.0000 0.0000 34665.1207 -155257.6684 300.6339 -189922.7891 -155165.9183 299.6236 -206.2779 -170.7062 561906.3568 5.8654 5.8794 LDB: ============= START OF LOAD BALANCING ============== 17578.1 LDB: ============== END OF LOAD BALANCING =============== 17578.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17578.1 LDB: ============= START OF LOAD BALANCING ============== 17578.4 LDB: Largest compute 5795 load 0.021105 is 17.6% of average load 0.119656 LDB: Average compute 0.001333 is 1.1% of average load 0.119656 LDB: TIME 17578.4 LOAD: AVG 0.119656 MAX 0.169857 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.668 MB LDB: TIME 17578.4 LOAD: AVG 0.119656 MAX 0.169857 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.672 MB LDB: TIME 17578.4 LOAD: AVG 0.119656 MAX 0.169857 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.672 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17578.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17578.4 PRESSURE: 6717000 -187.749 -97.6155 47.7736 -97.6152 -158.232 28.9574 47.7735 28.9584 -297.321 GPRESSURE: 6717000 -170.152 -153.797 -83.2908 -70.2984 -127.015 -13.6874 -33.2122 73.1138 -248.481 PRESSAVG: 6717000 -19.8428 -0.0431087 -25.6498 -0.0431091 -21.9373 -8.81923 -25.6497 -8.81916 39.6721 GPRESSAVG: 6717000 -20.0382 -0.141981 -26.0379 0.246575 -21.5802 -9.15737 -25.3054 -8.07666 39.5636 TIMING: 6717000 CPU: 17576.8, 0.00259986/step Wall: 17576.8, 0.00259986/step, 2.37092 hours remaining, 208.625000 MB of memory in use. ENERGY: 6717000 600.0916 1732.2621 1730.3594 97.2159 -212038.1489 18105.5982 0.0000 0.0000 34542.9536 -155229.6682 299.5744 -189772.6218 -155130.5633 299.2385 -214.4337 -181.8827 562517.5554 -0.7027 -0.6849 PRESSURE: 6718000 57.7398 -106.741 -7.8027 -106.742 -86.0288 -59.1913 -7.80143 -59.1899 23.014 GPRESSURE: 6718000 81.2263 -53.8379 15.9027 -102.843 -83.1314 -19.5341 -45.2203 -71.8022 89.4802 PRESSAVG: 6718000 -13.9925 20.7262 6.67976 20.7262 -9.1194 -7.23564 6.67974 -7.23565 44.4884 GPRESSAVG: 6718000 -14.449 20.2892 6.99483 20.8782 -9.0758 -7.49366 6.33432 -7.68573 44.7176 TIMING: 6718000 CPU: 17579.4, 0.00258718/step Wall: 17579.4, 0.00258718/step, 2.35864 hours remaining, 208.828125 MB of memory in use. ENERGY: 6718000 606.2646 1770.6440 1723.0302 105.7792 -212506.0873 18398.5113 0.0000 0.0000 34548.0948 -155353.7632 299.6190 -189901.8579 -155264.0773 299.7035 -1.7583 29.1917 562732.2721 7.1255 7.0643 PRESSURE: 6719000 27.8626 8.90668 -75.2133 8.90683 88.5657 8.26729 -75.2123 8.26666 -55.4916 GPRESSURE: 6719000 115.449 53.7448 -20.9186 -84.1023 110.541 55.4485 -3.01289 25.6916 -62.1108 PRESSAVG: 6719000 -26.0073 -3.91038 11.8645 -3.91037 4.78606 -3.5151 11.8646 -3.5151 5.85675 GPRESSAVG: 6719000 -25.6251 -3.57723 12.2151 -3.7069 4.65317 -3.13355 11.6961 -3.57516 5.65804 TIMING: 6719000 CPU: 17581.9, 0.00257802/step Wall: 17581.9, 0.00257802/step, 2.34958 hours remaining, 208.828125 MB of memory in use. ENERGY: 6719000 622.9160 1708.3452 1714.3762 93.2456 -212193.4698 18221.0073 0.0000 0.0000 34587.2433 -155246.3361 299.9585 -189833.5794 -155154.3050 299.1122 20.3122 54.6267 560825.2808 -5.1215 -5.1046 PRESSURE: 6720000 166.75 -122.261 -61.1103 -122.261 131.129 -145.046 -61.1101 -145.046 -273.789 GPRESSURE: 6720000 166.973 -44.46 1.48083 -277.156 184.645 -158.218 -192.897 -87.6039 -234.919 PRESSAVG: 6720000 -52.7969 1.58377 -6.80253 1.58379 41.6368 13.8695 -6.80256 13.8695 -7.45766 GPRESSAVG: 6720000 -52.7331 1.56413 -6.96448 1.45454 41.6635 13.542 -6.78363 14.0421 -7.40882 TIMING: 6720000 CPU: 17584.5, 0.0025861/step Wall: 17584.5, 0.0025861/step, 2.35622 hours remaining, 208.828125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6720000 589.9787 1761.4972 1736.2783 97.9803 -212309.7097 18397.5863 0.0000 0.0000 34415.2537 -155311.1351 298.4669 -189726.3889 -155213.8119 299.0594 8.0301 38.8996 562957.3016 -6.2059 -6.1595 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6720000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6720000 WRITING COORDINATES TO RESTART FILE AT STEP 6720000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6720000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 17588.5 LDB: ============== END OF LOAD BALANCING =============== 17588.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17588.5 LDB: ============= START OF LOAD BALANCING ============== 17588.7 LDB: Largest compute 5795 load 0.022921 is 19.2% of average load 0.119665 LDB: Average compute 0.001341 is 1.1% of average load 0.119665 LDB: TIME 17588.7 LOAD: AVG 0.119665 MAX 0.165346 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.328 MB LDB: TIME 17588.7 LOAD: AVG 0.119665 MAX 0.165346 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.328 MB LDB: TIME 17588.7 LOAD: AVG 0.119665 MAX 0.165346 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.328 MB LDB: ============== END OF LOAD BALANCING =============== 17588.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17588.7 PRESSURE: 6721000 -111.538 -154.316 -48.7132 -154.316 -144.425 161.233 -48.7136 161.232 -95.9433 GPRESSURE: 6721000 -70.7309 -103.361 -91.4553 -158.367 -123.715 204.408 27.5795 160.019 -67.1867 PRESSAVG: 6721000 5.24986 -22.8249 24.1758 -22.8249 11.2361 -5.32954 24.1758 -5.32955 -22.0359 GPRESSAVG: 6721000 5.06927 -23.0133 24.0571 -22.7985 11.345 -4.75739 24.0939 -5.71179 -22.0589 TIMING: 6721000 CPU: 17587.1, 0.00263005/step Wall: 17587.1, 0.00263005/step, 2.39553 hours remaining, 208.390625 MB of memory in use. ENERGY: 6721000 606.4129 1741.5354 1728.7606 112.3456 -212179.1982 18148.2800 0.0000 0.0000 34614.3668 -155227.4968 300.1937 -189841.8636 -155133.8405 299.7702 -117.3021 -87.2108 562524.6758 -1.8500 -1.8815 PRESSURE: 6722000 12.6347 43.9329 -2.55 43.9326 29.1994 -99.9308 -2.5508 -99.9315 -48.26 GPRESSURE: 6722000 3.22431 3.18921 110.193 36.3481 82.1742 -68.4236 2.53686 -174.808 5.28073 PRESSAVG: 6722000 21.4536 -5.98864 -19.0706 -5.98863 -55.5126 28.7526 -19.0706 28.7527 27.194 GPRESSAVG: 6722000 21.9761 -5.80249 -18.9386 -5.92024 -55.6285 28.8479 -18.8688 28.6938 27.0802 TIMING: 6722000 CPU: 17589.7, 0.00257712/step Wall: 17589.7, 0.00257712/step, 2.34661 hours remaining, 208.593750 MB of memory in use. ENERGY: 6722000 587.9823 1743.8044 1717.0458 98.4653 -212050.0427 18158.7045 0.0000 0.0000 34726.3162 -155017.7241 301.1646 -189744.0403 -154915.1417 299.8794 -2.1420 30.2264 562986.3995 -2.2883 -2.1907 PRESSURE: 6723000 148.605 -163.877 22.7224 -163.878 -153.318 46.8283 22.722 46.8281 26.0764 GPRESSURE: 6723000 128.465 -147.489 66.2999 -160.973 -88.1391 16.01 86.4485 54.1053 85.5271 PRESSAVG: 6723000 10.9828 6.74227 -10.2905 6.74229 -11.6108 -4.6246 -10.2905 -4.62465 -5.58527 GPRESSAVG: 6723000 10.8974 6.95187 -10.2811 6.63112 -11.738 -4.22355 -9.89597 -4.71927 -5.29023 TIMING: 6723000 CPU: 17592.3, 0.00258056/step Wall: 17592.3, 0.00258056/step, 2.34903 hours remaining, 208.593750 MB of memory in use. ENERGY: 6723000 602.7681 1788.7973 1699.5186 114.5769 -212196.8625 18272.4570 0.0000 0.0000 34816.2880 -154902.4565 301.9449 -189718.7446 -154812.7759 300.0021 7.1210 41.9511 561888.3279 -2.0711 -2.0436 PRESSURE: 6724000 -167.006 2.71261 -262.863 2.71295 -153.549 77.0766 -262.862 77.0762 14.6471 GPRESSURE: 6724000 -90.741 -63.5197 -188.734 132.323 -133.685 -4.67371 -244.23 142.545 9.34478 PRESSAVG: 6724000 13.3157 -11.3952 -9.78809 -11.3952 -9.37546 -0.836187 -9.7881 -0.83619 5.35087 GPRESSAVG: 6724000 13.1446 -11.5076 -9.42334 -11.4007 -9.12453 -1.2984 -9.98938 -0.67897 5.1254 TIMING: 6724000 CPU: 17594.9, 0.00258385/step Wall: 17594.9, 0.00258385/step, 2.35131 hours remaining, 208.593750 MB of memory in use. ENERGY: 6724000 558.8087 1782.4292 1702.8896 106.5246 -211822.7824 18007.4660 0.0000 0.0000 34665.0689 -154999.5953 300.6335 -189664.6643 -154906.5417 300.4965 -101.9693 -71.6937 561570.4001 3.0970 3.0485 LDB: ============= START OF LOAD BALANCING ============== 17598.8 LDB: ============== END OF LOAD BALANCING =============== 17598.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17598.8 LDB: ============= START OF LOAD BALANCING ============== 17599.1 LDB: Largest compute 5795 load 0.021724 is 18.2% of average load 0.119679 LDB: Average compute 0.001336 is 1.1% of average load 0.119679 LDB: TIME 17599.1 LOAD: AVG 0.119679 MAX 0.166862 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.816 MB LDB: TIME 17599.1 LOAD: AVG 0.119679 MAX 0.166862 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.02 MB LDB: TIME 17599.1 LOAD: AVG 0.119679 MAX 0.166862 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.02 MB LDB: ============== END OF LOAD BALANCING =============== 17599.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17599.1 PRESSURE: 6725000 -194.658 -59.6629 -123.132 -59.6628 -43.5858 5.55554 -123.131 5.55507 -70.1911 GPRESSURE: 6725000 -94.9462 -72.7944 -64.5128 -90.4288 -42.2837 53.3734 -223.741 -23.4457 -70.5359 PRESSAVG: 6725000 -15.1793 14.5765 -23.5034 14.5765 17.447 -8.99985 -23.5034 -8.99984 -19.9508 GPRESSAVG: 6725000 -15.3 14.3443 -23.7977 14.2432 17.2361 -8.74887 -24.0112 -9.08374 -19.7402 TIMING: 6725000 CPU: 17597.5, 0.00259988/step Wall: 17597.5, 0.00259988/step, 2.36517 hours remaining, 209.925781 MB of memory in use. ENERGY: 6725000 588.8259 1798.1788 1714.4859 113.8030 -212093.9389 18108.4054 0.0000 0.0000 34561.5142 -155208.7257 299.7354 -189770.2398 -155113.4835 299.8304 -102.8117 -69.2553 561811.6571 -5.8944 -5.9347 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6725000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6725000 WRITING COORDINATES TO RESTART FILE AT STEP 6725000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6725000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6726000 -5.81581 -165.77 -148.583 -165.77 100.687 119.178 -148.582 119.179 160.158 GPRESSURE: 6726000 8.73117 -167.809 -150.214 -135.147 87.1257 160.588 -116.308 121.181 251.681 PRESSAVG: 6726000 -6.23843 1.83049 -5.5539 1.83048 -2.37685 9.11173 -5.5539 9.11176 6.22104 GPRESSAVG: 6726000 -6.45151 2.23808 -5.37042 1.6242 -2.05761 8.71456 -5.57659 9.53667 6.02023 TIMING: 6726000 CPU: 17600.5, 0.0029775/step Wall: 17600.5, 0.0029775/step, 2.70787 hours remaining, 210.292969 MB of memory in use. ENERGY: 6726000 597.1965 1864.9974 1719.1303 102.6695 -212070.3337 18163.5485 0.0000 0.0000 34490.5371 -155132.2545 299.1198 -189622.7916 -155042.9627 299.4812 85.0095 115.8461 561161.9775 -0.7981 -0.8296 PRESSURE: 6727000 -77.0421 77.0571 -190.546 77.0565 -21.2297 124.811 -190.547 124.81 -214.621 GPRESSURE: 6727000 -72.0822 148.61 -167.074 110.246 -6.63049 70.2819 -127.334 140.357 -133.848 PRESSAVG: 6727000 -13.9107 39.6449 17.8381 39.6449 25.9599 10.3722 17.8381 10.3722 -19.173 GPRESSAVG: 6727000 -13.8478 39.1369 17.9973 40.1407 25.8373 10.2432 17.9408 10.0452 -19.0425 TIMING: 6727000 CPU: 17603, 0.00258645/step Wall: 17603, 0.00258645/step, 2.35151 hours remaining, 210.292969 MB of memory in use. ENERGY: 6727000 583.8826 1823.9008 1693.9883 104.3186 -211926.6575 17938.8548 0.0000 0.0000 34660.7243 -155120.9880 300.5958 -189781.7123 -155029.4958 299.7500 -104.2975 -70.8535 561149.9786 -2.3746 -2.3510 PRESSURE: 6728000 -86.8556 -78.7442 7.04423 -78.7437 4.19562 -45.6983 7.04375 -45.6982 144.852 GPRESSURE: 6728000 -42.0785 -120.463 -97.8543 -48.6733 15.7269 24.1939 -21.0675 -81.4388 198.093 PRESSAVG: 6728000 4.76243 13.7341 1.23735 13.7341 -14.7651 13.3326 1.23733 13.3326 2.31142 GPRESSAVG: 6728000 4.87455 14.3409 0.821658 12.6676 -14.9573 13.7829 1.10803 13.1123 2.41732 TIMING: 6728000 CPU: 17605.6, 0.00258108/step Wall: 17605.6, 0.00258108/step, 2.34591 hours remaining, 210.292969 MB of memory in use. ENERGY: 6728000 608.6886 1744.6899 1700.6552 101.2382 -212021.0421 18138.4400 0.0000 0.0000 34562.7059 -155164.6243 299.7457 -189727.3302 -155073.1364 299.5478 20.7308 57.2471 560837.2822 -2.5638 -2.5551 LDB: ============= START OF LOAD BALANCING ============== 17609.6 LDB: ============== END OF LOAD BALANCING =============== 17609.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17609.6 LDB: ============= START OF LOAD BALANCING ============== 17609.8 LDB: Largest compute 5795 load 0.021395 is 17.9% of average load 0.119609 LDB: Average compute 0.001343 is 1.1% of average load 0.119609 LDB: TIME 17609.8 LOAD: AVG 0.119609 MAX 0.165621 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.465 MB LDB: TIME 17609.8 LOAD: AVG 0.119609 MAX 0.165621 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.465 MB LDB: TIME 17609.8 LOAD: AVG 0.119609 MAX 0.165621 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.465 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17609.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17609.8 PRESSURE: 6729000 168.398 -82.5797 23.201 -82.579 48.8333 118.55 23.2013 118.552 17.1731 GPRESSURE: 6729000 178.739 -66.5755 92.3475 -90.7832 103.144 91.2768 70.3948 84.1231 45.7655 PRESSAVG: 6729000 -17.7666 -47.6888 -2.75328 -47.6888 12.6789 -4.08427 -2.75325 -4.0843 -4.95682 GPRESSAVG: 6729000 -17.8955 -47.969 -2.37632 -47.55 12.902 -4.24809 -2.79856 -3.94001 -5.03766 TIMING: 6729000 CPU: 17608.2, 0.00260278/step Wall: 17608.2, 0.00260278/step, 2.36491 hours remaining, 207.750000 MB of memory in use. ENERGY: 6729000 605.2679 1785.0578 1693.4396 101.9661 -212748.0496 18527.0139 0.0000 0.0000 34702.1342 -155333.1701 300.9549 -190035.3043 -155234.8454 299.7471 78.1347 109.2161 561192.3594 -3.3482 -3.3437 PRESSURE: 6730000 -10.4108 -88.7961 109.875 -88.7959 -70.5335 63.8937 109.875 63.8934 258.798 GPRESSURE: 6730000 35.0038 -66.2516 55.0932 -47.0924 20.7175 163.282 104.01 31.6697 221.935 PRESSAVG: 6730000 12.6177 -28.4369 0.475178 -28.4369 -17.4683 3.6627 0.475191 3.66268 32.1519 GPRESSAVG: 6730000 12.7692 -28.2359 0.0511579 -28.0363 -17.2316 3.89428 0.428424 3.6138 32.0026 TIMING: 6730000 CPU: 17610.8, 0.00258276/step Wall: 17610.8, 0.00258276/step, 2.346 hours remaining, 207.988281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6730000 622.7224 1799.4831 1718.2477 113.6568 -212500.2031 18475.4474 0.0000 0.0000 34514.9984 -155255.6474 299.3320 -189770.6458 -155160.1286 299.3013 59.2844 92.5520 561942.0206 9.1004 9.1801 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6730000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6730000 WRITING COORDINATES TO RESTART FILE AT STEP 6730000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6730000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6731000 189.216 -126.638 -45.3039 -126.637 -222.955 -9.28073 -45.3041 -9.28237 -324.35 GPRESSURE: 6731000 152.198 -111.52 -99.0976 -137.169 -165.855 54.6048 -55.2786 -37.9003 -240.413 PRESSAVG: 6731000 17.054 1.0406 -8.64896 1.04055 -37.7308 -9.06696 -8.64896 -9.06702 19.2706 GPRESSAVG: 6731000 16.884 0.532858 -8.83995 0.874279 -37.7028 -9.18983 -8.64285 -9.23563 19.3317 TIMING: 6731000 CPU: 17613.6, 0.00282048/step Wall: 17613.6, 0.00282048/step, 2.56115 hours remaining, 207.988281 MB of memory in use. ENERGY: 6731000 605.9402 1781.4063 1697.1330 95.8874 -212555.7949 18225.7068 0.0000 0.0000 34399.3064 -155750.4148 298.3286 -190149.7212 -155662.3039 298.7599 -119.3630 -84.6899 560521.0430 -0.4687 -0.4957 PRESSURE: 6732000 -13.2303 -98.5697 -230.709 -98.5717 -109.879 24.6846 -230.709 24.6835 -146.322 GPRESSURE: 6732000 51.1295 -125.432 -142.818 -63.4986 -86.7165 1.78138 -274.414 -23.1229 -144.461 PRESSAVG: 6732000 22.4593 -5.36155 -0.149806 -5.36158 17.6653 6.11589 -0.149826 6.11589 1.69132 GPRESSAVG: 6732000 22.6715 -5.33839 0.136895 -5.25488 17.5674 6.1055 -0.0381963 6.41935 1.48103 TIMING: 6732000 CPU: 17616.2, 0.00257455/step Wall: 17616.2, 0.00257455/step, 2.33712 hours remaining, 207.988281 MB of memory in use. ENERGY: 6732000 564.7100 1746.4080 1697.9926 107.0591 -212397.3859 18097.6381 0.0000 0.0000 34202.6699 -155980.9082 296.6233 -190183.5782 -155883.1968 297.4012 -89.8106 -60.0162 560827.3588 13.9386 13.9066 LDB: ============= START OF LOAD BALANCING ============== 17620.1 LDB: ============== END OF LOAD BALANCING =============== 17620.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17620.1 LDB: ============= START OF LOAD BALANCING ============== 17620.4 LDB: Largest compute 5795 load 0.023943 is 20.0% of average load 0.119615 LDB: Average compute 0.001343 is 1.1% of average load 0.119615 LDB: TIME 17620.4 LOAD: AVG 0.119615 MAX 0.168348 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.824 MB LDB: TIME 17620.4 LOAD: AVG 0.119615 MAX 0.168348 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.824 MB LDB: TIME 17620.4 LOAD: AVG 0.119615 MAX 0.168348 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.824 MB LDB: ============== END OF LOAD BALANCING =============== 17620.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17620.4 PRESSURE: 6733000 52.9974 -44.9635 58.1266 -44.9652 -90.0312 71.891 58.1263 71.8898 13.9078 GPRESSURE: 6733000 110.722 -41.6988 27.0227 -20.879 -49.7081 71.5556 39.6376 29.6621 25.13 PRESSAVG: 6733000 4.95569 -9.70303 10.0171 -9.70306 -11.1282 6.3527 10.0171 6.35269 -6.75811 GPRESSAVG: 6733000 4.97145 -9.4988 9.65299 -9.67066 -11.1488 7.02086 9.82903 5.61932 -6.81748 TIMING: 6733000 CPU: 17618.8, 0.00259939/step Wall: 17618.8, 0.00259939/step, 2.35894 hours remaining, 208.648438 MB of memory in use. ENERGY: 6733000 610.7682 1814.2406 1709.2453 102.0194 -212857.5099 18426.6550 0.0000 0.0000 34394.0636 -155800.5178 298.2832 -190194.5815 -155704.7338 297.7892 -7.7087 28.7146 561404.4218 -4.3102 -4.3316 PRESSURE: 6734000 39.7352 -11.0788 5.85666 -11.0796 -120.008 -111.322 5.85627 -111.323 -343.483 GPRESSURE: 6734000 13.1928 43.8837 58.2932 -16.5468 -61.1738 -185.696 82.9358 -23.6905 -284.858 PRESSAVG: 6734000 14.1933 21.8966 3.24542 21.8966 17.8464 -5.74174 3.2454 -5.74177 -37.4282 GPRESSAVG: 6734000 13.9996 21.5233 3.18473 22.4308 18.043 -6.14365 3.36526 -5.37185 -37.3341 TIMING: 6734000 CPU: 17621.4, 0.00258008/step Wall: 17621.4, 0.00258008/step, 2.34071 hours remaining, 208.648438 MB of memory in use. ENERGY: 6734000 624.4579 1815.8087 1703.7162 98.3007 -212403.9157 18406.5593 0.0000 0.0000 34468.2380 -155286.8348 298.9264 -189755.0729 -155192.2178 298.5808 -141.2519 -110.9463 564483.8093 -1.7962 -1.7639 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6735000 WRITING COORDINATES TO RESTART FILE AT STEP 6735000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6735000 30.9586 115.71 -13.8324 115.709 -93.0444 102.459 -13.8328 102.46 5.47824 GPRESSURE: 6735000 60.1033 116.685 -0.77857 107.559 -67.2333 93.2885 -53.7437 57.5148 56.0011 PRESSAVG: 6735000 -16.9982 -34.2703 -19.8264 -34.2703 34.6892 -2.63234 -19.8265 -2.63232 2.53695 GPRESSAVG: 6735000 -16.661 -34.7203 -20.0047 -34.5035 34.444 -2.54613 -20.0019 -2.59299 2.62013 TIMING: 6735000 CPU: 17624, 0.00259041/step Wall: 17624, 0.00259041/step, 2.34936 hours remaining, 208.648438 MB of memory in use. ENERGY: 6735000 616.7333 1792.1428 1703.7745 100.2104 -212653.4762 18338.2685 0.0000 0.0000 34558.1171 -155544.2296 299.7059 -190102.3467 -155449.2912 298.7091 -18.8692 16.2904 561413.0908 6.7427 6.8011 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6735000 WRITING VELOCITIES TO RESTART FILE AT STEP 6735000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6736000 52.4519 -19.1561 122.805 -19.1551 -62.1559 19.8349 122.806 19.8343 -16.9273 GPRESSURE: 6736000 77.7607 -7.64119 122.639 -57.848 -15.421 -49.315 56.655 -11.417 3.89154 PRESSAVG: 6736000 -5.6753 4.31424 -11.3404 4.31429 -16.7527 12.8935 -11.3404 12.8935 41.6058 GPRESSAVG: 6736000 -5.60568 4.52072 -10.8566 4.30263 -16.5827 13.0879 -11.1791 12.858 41.579 TIMING: 6736000 CPU: 17626.6, 0.00258791/step Wall: 17626.6, 0.00258791/step, 2.34637 hours remaining, 208.648438 MB of memory in use. ENERGY: 6736000 650.5070 1752.2582 1728.1109 100.2525 -212247.0259 18258.0082 0.0000 0.0000 34566.8672 -155191.0219 299.7818 -189757.8890 -155107.7316 299.4746 -8.8771 22.0771 561287.0709 6.3926 6.4635 LDB: ============= START OF LOAD BALANCING ============== 17630.5 LDB: ============== END OF LOAD BALANCING =============== 17630.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17630.5 LDB: ============= START OF LOAD BALANCING ============== 17630.8 LDB: Largest compute 5795 load 0.022780 is 19.0% of average load 0.119668 LDB: Average compute 0.001347 is 1.1% of average load 0.119668 LDB: TIME 17630.8 LOAD: AVG 0.119668 MAX 0.16534 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.816 MB LDB: TIME 17630.8 LOAD: AVG 0.119668 MAX 0.16534 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.816 MB LDB: TIME 17630.8 LOAD: AVG 0.119668 MAX 0.16534 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.816 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17630.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17630.8 PRESSURE: 6737000 -172.65 9.03733 1.95307 9.03741 -150.322 29.3712 1.95429 29.371 -55.8104 GPRESSURE: 6737000 -121.794 36.8758 -8.94549 29.8779 -106.749 -65.3326 -129.198 47.5542 -50.7832 PRESSAVG: 6737000 -39.9089 -0.652944 -1.84091 -0.652917 -16.3124 16.4375 -1.8409 16.4375 41.2383 GPRESSAVG: 6737000 -39.9694 -0.573508 -2.08759 -0.483591 -16.1461 16.5486 -1.64702 16.3253 41.2436 TIMING: 6737000 CPU: 17629.2, 0.00259735/step Wall: 17629.2, 0.00259735/step, 2.35421 hours remaining, 207.613281 MB of memory in use. ENERGY: 6737000 584.3464 1817.4167 1714.3192 105.2706 -212003.9808 17877.5413 0.0000 0.0000 34574.2065 -155330.8802 299.8454 -189905.0867 -155242.0372 299.5787 -126.2610 -93.1086 562761.1038 -4.9943 -4.9573 PRESSURE: 6738000 -15.1748 -22.9447 -27.976 -22.9446 128.509 -8.2526 -27.9759 -8.25269 -113.543 GPRESSURE: 6738000 -11.713 2.40501 -12.85 -40.5549 146.829 -92.6483 -49.756 52.0615 -49.9358 PRESSAVG: 6738000 8.91561 -5.7881 15.0386 -5.78808 58.6436 -1.76106 15.0386 -1.76111 -48.1149 GPRESSAVG: 6738000 9.00269 -5.57033 15.4022 -5.96282 58.6522 -1.79425 14.8243 -1.45695 -48.3074 TIMING: 6738000 CPU: 17631.7, 0.00258303/step Wall: 17631.7, 0.00258303/step, 2.34051 hours remaining, 207.816406 MB of memory in use. ENERGY: 6738000 595.8961 1810.9053 1713.4521 104.4664 -212148.8880 18357.9224 0.0000 0.0000 34348.1835 -155218.0620 297.8853 -189566.2455 -155123.2610 299.1783 -0.0696 28.3933 563869.5745 6.4814 6.4492 PRESSURE: 6739000 -66.1729 -61.8666 -76.5608 -61.8675 -39.096 -121.4 -76.5623 -121.399 -84.8618 GPRESSURE: 6739000 -54.8221 -34.4893 15.5747 -66.0955 -15.6705 -194.392 -123.888 -94.5223 -14.8374 PRESSAVG: 6739000 1.65778 -7.82182 -10.1239 -7.82183 -13.3289 3.31771 -10.1239 3.31773 15.7941 GPRESSAVG: 6739000 1.54041 -7.70383 -10.2254 -7.37965 -13.348 3.62344 -10.1945 2.97654 16.0699 TIMING: 6739000 CPU: 17634.3, 0.00258014/step Wall: 17634.3, 0.00258014/step, 2.33717 hours remaining, 207.816406 MB of memory in use. ENERGY: 6739000 578.1301 1784.9258 1701.6741 116.2563 -211767.7702 17927.6770 0.0000 0.0000 34725.2916 -154933.8154 301.1557 -189659.1069 -154837.1463 299.7700 -63.3769 -28.4434 562667.9390 1.3743 1.4208 PRESSURE: 6740000 302.711 158.778 -76.1573 158.779 -30.1534 -45.2778 -76.157 -45.2762 58.3104 GPRESSURE: 6740000 330.736 143.572 -98.5152 148.401 61.0164 -93.1083 -26.9985 -83.9334 43.3668 PRESSAVG: 6740000 12.7213 14.5339 10.3332 14.534 -28.1488 -22.0371 10.3332 -22.0371 23.8996 GPRESSAVG: 6740000 12.8337 14.1455 9.94088 14.3376 -27.98 -22.4209 10.7252 -22.1067 23.6369 TIMING: 6740000 CPU: 17636.9, 0.0025826/step Wall: 17636.9, 0.0025826/step, 2.33869 hours remaining, 208.074219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6740000 570.8472 1762.3283 1705.4407 88.9022 -211883.5718 18210.7075 0.0000 0.0000 34686.2660 -154859.0799 300.8173 -189545.3459 -154767.0935 301.1345 110.2893 145.0397 561472.3776 2.8240 2.8302 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6740000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6740000 WRITING COORDINATES TO RESTART FILE AT STEP 6740000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6740000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 17640.9 LDB: ============== END OF LOAD BALANCING =============== 17640.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17640.9 LDB: ============= START OF LOAD BALANCING ============== 17641.1 LDB: Largest compute 5795 load 0.021112 is 17.6% of average load 0.119620 LDB: Average compute 0.001339 is 1.1% of average load 0.119620 LDB: TIME 17641.1 LOAD: AVG 0.11962 MAX 0.167176 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.273 MB LDB: TIME 17641.1 LOAD: AVG 0.11962 MAX 0.167176 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.293 MB LDB: TIME 17641.1 LOAD: AVG 0.11962 MAX 0.167176 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.293 MB LDB: ============== END OF LOAD BALANCING =============== 17641.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17641.1 PRESSURE: 6741000 -281.055 -12.2263 34.7554 -12.2278 -256.065 -15.099 34.7553 -15.0986 -343.373 GPRESSURE: 6741000 -285.047 0.269005 -35.9685 -43.5212 -159.957 -57.9791 85.598 20.3284 -348.719 PRESSAVG: 6741000 13.3198 32.3722 15.7875 32.3722 29.396 1.8324 15.7875 1.83242 -47.0834 GPRESSAVG: 6741000 13.2766 32.1934 16.1632 32.3227 29.6668 1.80568 15.782 1.79919 -47.0954 TIMING: 6741000 CPU: 17639.5, 0.00261401/step Wall: 17639.5, 0.00261401/step, 2.3664 hours remaining, 208.089844 MB of memory in use. ENERGY: 6741000 578.1060 1791.0911 1680.2214 87.4449 -211743.6062 17867.1652 0.0000 0.0000 34418.0272 -155321.5503 298.4910 -189739.5775 -155222.8410 299.6293 -293.4977 -264.5744 563834.5422 -1.4559 -1.3840 PRESSURE: 6742000 -95.2187 116.86 -29.7084 116.86 54.8529 85.3408 -29.7081 85.3408 -124.254 GPRESSURE: 6742000 -73.3117 73.8127 -28.9734 140.409 29.4762 37.2824 56.3475 95.484 -30.4702 PRESSAVG: 6742000 -8.39987 27.4242 -5.68402 27.4242 -6.37917 -20.248 -5.68403 -20.248 13.2488 GPRESSAVG: 6742000 -8.33538 27.5638 -5.8149 27.4026 -6.57337 -20.1856 -5.75357 -20.4119 13.2974 TIMING: 6742000 CPU: 17642.1, 0.00258829/step Wall: 17642.1, 0.00258829/step, 2.3424 hours remaining, 208.089844 MB of memory in use. ENERGY: 6742000 595.1546 1772.0681 1713.7840 99.8486 -212723.9361 18349.8166 0.0000 0.0000 34355.7393 -155837.5250 297.9508 -190193.2642 -155746.8533 298.4437 -54.8733 -24.7686 561964.9379 -0.5101 -0.5371 PRESSURE: 6743000 0.494743 79.98 -71.0019 79.9799 57.1809 108.12 -71.0012 108.121 -202.311 GPRESSURE: 6743000 40.4576 41.6742 -71.4057 37.8842 16.8184 58.2134 -135.562 137.652 -107.389 PRESSAVG: 6743000 13.9708 15.4092 14.6134 15.4091 7.89028 25.0792 14.6134 25.0793 -11.5325 GPRESSAVG: 6743000 13.7064 15.1896 14.4085 15.3071 7.94982 24.7534 14.6547 25.3205 -11.4584 TIMING: 6743000 CPU: 17644.7, 0.00258604/step Wall: 17644.7, 0.00258604/step, 2.33965 hours remaining, 208.089844 MB of memory in use. ENERGY: 6743000 636.1210 1777.2641 1722.9328 109.1219 -212469.6329 18225.5547 0.0000 0.0000 34387.7145 -155610.9240 298.2281 -189998.6385 -155518.5711 298.1701 -48.2118 -16.7042 561426.8368 3.4428 3.3993 PRESSURE: 6744000 202.388 11.63 -89.2125 11.6292 78.3187 -2.79837 -89.213 -2.79839 67.954 GPRESSURE: 6744000 256.131 102.875 -86.5205 -98.4478 103.89 31.5 -121.515 -4.85086 77.6829 PRESSAVG: 6744000 16.3956 2.003 -2.84641 2.003 -12.1753 2.94052 -2.84638 2.94052 -8.99015 GPRESSAVG: 6744000 16.3515 2.59425 -2.3196 1.89422 -12.2418 2.95032 -2.93 2.77174 -9.05172 TIMING: 6744000 CPU: 17647.3, 0.00258846/step Wall: 17647.3, 0.00258846/step, 2.34112 hours remaining, 208.089844 MB of memory in use. ENERGY: 6744000 617.6215 1804.1906 1731.0829 109.5886 -212338.4435 18393.1363 0.0000 0.0000 34213.0404 -155469.7832 296.7132 -189682.8236 -155378.5416 298.3357 116.2202 145.9014 560835.0750 -1.5900 -1.6473 LDB: ============= START OF LOAD BALANCING ============== 17651.2 LDB: ============== END OF LOAD BALANCING =============== 17651.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17651.2 LDB: ============= START OF LOAD BALANCING ============== 17651.5 LDB: Largest compute 5795 load 0.022759 is 19.0% of average load 0.119579 LDB: Average compute 0.001343 is 1.1% of average load 0.119579 LDB: TIME 17651.5 LOAD: AVG 0.119579 MAX 0.164493 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.359 MB LDB: TIME 17651.5 LOAD: AVG 0.119579 MAX 0.164493 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.562 MB LDB: TIME 17651.5 LOAD: AVG 0.119579 MAX 0.164493 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.562 MB LDB: ============== END OF LOAD BALANCING =============== 17651.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17651.5 PRESSURE: 6745000 -89.8869 -60.0989 160.544 -60.0975 -151.77 -45.253 160.544 -45.2536 -13.3965 GPRESSURE: 6745000 -121.594 -109.205 233.698 72.2172 -87.2344 -97.5751 167.683 -24.5135 49.4569 PRESSAVG: 6745000 -1.59434 11.1899 -4.26901 11.1899 -7.23623 -0.735038 -4.26902 -0.735042 5.40407 GPRESSAVG: 6745000 -1.58818 11.1751 -4.67055 11.1394 -7.40434 -0.624485 -3.8848 -0.934028 5.66074 TIMING: 6745000 CPU: 17649.9, 0.0026047/step Wall: 17649.9, 0.0026047/step, 2.35508 hours remaining, 207.867188 MB of memory in use. ENERGY: 6745000 669.6901 1745.5938 1739.1444 118.7448 -212656.4235 18454.1748 0.0000 0.0000 34503.0420 -155426.0338 299.2283 -189929.0757 -155340.7381 298.8386 -85.0177 -53.1239 562837.0491 -1.1422 -1.1106 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6745000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6745000 WRITING COORDINATES TO RESTART FILE AT STEP 6745000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6745000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6746000 419.813 89.4958 -126.157 89.4963 59.2445 -23.3057 -126.158 -23.3062 115.723 GPRESSURE: 6746000 432.418 6.2139 -122.864 141.16 160.3 25.658 -78.618 -81.3987 100.504 PRESSAVG: 6746000 29.5075 -1.19983 -40.926 -1.19986 1.94378 9.05367 -40.926 9.05367 -15.3854 GPRESSAVG: 6746000 29.7405 -1.11774 -40.9675 -1.11449 2.05858 8.65186 -41.3352 9.74509 -15.7146 TIMING: 6746000 CPU: 17652.5, 0.00264234/step Wall: 17652.5, 0.00264234/step, 2.38838 hours remaining, 208.070312 MB of memory in use. ENERGY: 6746000 602.9680 1812.3590 1734.3043 99.9398 -212946.6632 18668.2217 0.0000 0.0000 34286.6115 -155742.2589 297.3513 -190028.8704 -155650.2711 298.3388 198.2601 231.0737 562235.6339 5.3553 5.3615 PRESSURE: 6747000 -10.6357 -117.028 -48.3658 -117.026 279.918 50.0434 -48.3653 50.0432 190.295 GPRESSURE: 6747000 21.8646 -160.052 -81.4693 -20.3484 288.51 47.0784 -1.54854 65.5442 247.666 PRESSAVG: 6747000 -23.1293 -16.3294 7.23885 -16.3294 -6.67577 15.2255 7.23887 15.2256 10.4056 GPRESSAVG: 6747000 -23.0904 -16.862 7.49389 -15.7234 -6.67912 15.1646 7.03344 15.2211 10.5394 TIMING: 6747000 CPU: 17655.1, 0.0025703/step Wall: 17655.1, 0.0025703/step, 2.32255 hours remaining, 208.070312 MB of memory in use. ENERGY: 6747000 618.0661 1765.6587 1699.0595 97.7969 -213002.1451 18726.9490 0.0000 0.0000 34569.7570 -155524.8579 299.8069 -190094.6150 -155432.0479 298.3212 153.1924 186.0138 561784.1447 -6.4665 -6.4101 PRESSURE: 6748000 -59.3555 -79.7928 76.2381 -79.793 46.6883 109.164 76.2384 109.165 -137.347 GPRESSURE: 6748000 -32.9494 -71.9002 34.5557 -94.2839 61.4378 83.1307 129.38 165.907 -80.8921 PRESSAVG: 6748000 28.0733 21.6122 -26.4353 21.6122 0.738479 5.05137 -26.4353 5.0514 -9.26837 GPRESSAVG: 6748000 27.7891 21.5895 -26.9832 21.5098 0.710549 5.09413 -26.2434 5.00743 -9.21903 TIMING: 6748000 CPU: 17657.7, 0.00256833/step Wall: 17657.7, 0.00256833/step, 2.32005 hours remaining, 208.070312 MB of memory in use. ENERGY: 6748000 585.3877 1757.7203 1736.0117 105.5263 -212739.4119 18277.2714 0.0000 0.0000 34560.6940 -155716.8005 299.7283 -190277.4945 -155623.2372 298.8461 -50.0047 -17.4679 560911.1942 6.5145 6.4269 LDB: ============= START OF LOAD BALANCING ============== 17661.6 LDB: ============== END OF LOAD BALANCING =============== 17661.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17661.6 LDB: ============= START OF LOAD BALANCING ============== 17661.9 LDB: Largest compute 5795 load 0.021678 is 18.1% of average load 0.119685 LDB: Average compute 0.001335 is 1.1% of average load 0.119685 LDB: TIME 17661.9 LOAD: AVG 0.119685 MAX 0.165026 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.332 MB LDB: TIME 17661.9 LOAD: AVG 0.119685 MAX 0.165026 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.336 MB LDB: TIME 17661.9 LOAD: AVG 0.119685 MAX 0.165026 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.336 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17661.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17661.9 PRESSURE: 6749000 -201.274 -51.842 113.515 -51.8422 -137.206 68.7894 113.515 68.7903 10.6246 GPRESSURE: 6749000 -149.781 34.9621 183.13 -104.612 -148.783 64.721 174.263 119.716 86.487 PRESSAVG: 6749000 9.26455 -4.17843 1.24879 -4.17841 0.174371 -9.54126 1.24883 -9.54132 -5.87976 GPRESSAVG: 6749000 9.55297 -4.06365 1.82356 -4.66983 0.0755116 -9.30776 0.868107 -10.0713 -5.91264 TIMING: 6749000 CPU: 17660.3, 0.00259519/step Wall: 17660.3, 0.00259519/step, 2.3436 hours remaining, 209.132812 MB of memory in use. ENERGY: 6749000 623.8763 1805.5810 1723.8946 102.7792 -212629.3983 18277.8780 0.0000 0.0000 34224.3655 -155871.0237 296.8114 -190095.3892 -155785.5123 297.7068 -109.2850 -70.6925 563090.8108 1.1864 1.2386 PRESSURE: 6750000 -128.574 179.352 41.9683 179.351 86.9423 101.942 41.9671 101.941 284.499 GPRESSURE: 6750000 -93.5069 121.921 -40.0317 212.291 76.4096 129.043 81.2538 173.843 353.914 PRESSAVG: 6750000 9.39248 4.62065 28.3193 4.62067 -4.33405 -14.8101 28.3193 -14.8101 1.32288 GPRESSAVG: 6750000 9.34633 4.52828 28.3004 4.53423 -4.28763 -14.5551 28.4314 -14.9242 1.38609 TIMING: 6750000 CPU: 17662.9, 0.00258823/step Wall: 17662.9, 0.00258823/step, 2.33659 hours remaining, 209.335938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6750000 597.0356 1759.6119 1721.2804 96.0749 -212638.4128 18476.6233 0.0000 0.0000 34254.1596 -155733.6270 297.0698 -189987.7866 -155644.4038 297.3895 80.9557 112.2723 561928.9977 2.1271 2.1483 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6750000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6750000 WRITING COORDINATES TO RESTART FILE AT STEP 6750000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6750000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6751000 -154.358 80.0157 51.2577 80.0158 69.1333 164.879 51.2575 164.88 149.87 GPRESSURE: 6751000 -41.3103 109.255 93.0155 58.9642 69.7483 153.54 74.459 159.731 136.149 PRESSAVG: 6751000 -37.7105 10.2448 -3.71907 10.2448 3.37847 3.288 -3.71909 3.28797 14.0676 GPRESSAVG: 6751000 -37.774 10.5095 -3.68381 10.2847 3.24165 2.91942 -3.64115 3.43524 14.1188 TIMING: 6751000 CPU: 17665.4, 0.00258452/step Wall: 17665.4, 0.00258452/step, 2.33253 hours remaining, 209.539062 MB of memory in use. ENERGY: 6751000 579.6936 1799.0355 1681.2988 109.4447 -212791.4316 18516.3011 0.0000 0.0000 34326.0462 -155779.6117 297.6933 -190105.6579 -155685.4594 297.9669 21.5484 54.8624 561566.2400 -6.7548 -6.8045 PRESSURE: 6752000 -173.015 145.517 -23.9829 145.518 5.0233 64.9253 -23.9817 64.9242 84.7352 GPRESSURE: 6752000 -84.379 128.265 -16.5608 144.884 55.1836 55.8812 23.6243 20.1641 53.7335 PRESSAVG: 6752000 15.1392 23.9221 24.4461 23.922 6.34696 22.5769 24.4461 22.5769 -16.1529 GPRESSAVG: 6752000 14.6607 24.0524 24.3271 23.9278 6.63055 22.8938 24.1197 22.6232 -16.2202 TIMING: 6752000 CPU: 17668, 0.00257913/step Wall: 17668, 0.00257913/step, 2.32695 hours remaining, 209.539062 MB of memory in use. ENERGY: 6752000 609.8519 1743.0748 1697.2281 105.4246 -212146.0619 18142.7621 0.0000 0.0000 34465.0416 -155382.6788 298.8987 -189847.7204 -155296.4982 298.2840 -27.7521 8.1794 560369.0987 1.7778 1.6904 LDB: ============= START OF LOAD BALANCING ============== 17672 LDB: ============== END OF LOAD BALANCING =============== 17672 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17672 LDB: ============= START OF LOAD BALANCING ============== 17672.2 LDB: Largest compute 5795 load 0.022858 is 19.1% of average load 0.119631 LDB: Average compute 0.001337 is 1.1% of average load 0.119631 LDB: TIME 17672.2 LOAD: AVG 0.119631 MAX 0.164499 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.234 MB LDB: TIME 17672.2 LOAD: AVG 0.119631 MAX 0.164499 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.297 MB LDB: TIME 17672.2 LOAD: AVG 0.119631 MAX 0.164499 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.297 MB LDB: ============== END OF LOAD BALANCING =============== 17672.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17672.2 PRESSURE: 6753000 -27.1956 -4.44776 -102.344 -4.44868 -172.26 -51.8875 -102.344 -51.8878 -80.5148 GPRESSURE: 6753000 21.2595 76.9491 -122.84 -53.7238 -119.567 -71.1794 -129.648 20.6798 -80.7602 PRESSAVG: 6753000 24.5957 -11.3646 -24.3855 -11.3646 -17.7697 19.0603 -24.3855 19.0603 -5.05597 GPRESSAVG: 6753000 24.5845 -11.2482 -24.5404 -10.9572 -18.1446 19.1856 -24.1857 18.8881 -4.8197 TIMING: 6753000 CPU: 17670.6, 0.00259484/step Wall: 17670.6, 0.00259484/step, 2.34041 hours remaining, 209.031250 MB of memory in use. ENERGY: 6753000 581.2974 1776.3735 1735.2558 104.4433 -212082.2658 18140.1691 0.0000 0.0000 34316.6134 -155428.1132 297.6115 -189744.7266 -155329.7731 299.3202 -93.3235 -59.6893 561319.6483 0.5900 0.5401 PRESSURE: 6754000 -184.069 -47.8353 35.385 -47.8361 -57.0168 217.353 35.3854 217.351 127.771 GPRESSURE: 6754000 -129.389 -136.141 -46.7233 -57.9709 -64.0699 168.703 107.964 259.725 174.387 PRESSAVG: 6754000 -22.6558 -31.4019 28.9889 -31.4019 20.0871 4.43093 28.9889 4.43092 -2.86972 GPRESSAVG: 6754000 -22.8022 -31.5602 29.2746 -31.5996 20.0661 4.35634 28.9809 4.30163 -2.85556 TIMING: 6754000 CPU: 17673.2, 0.002582/step Wall: 17673.2, 0.002582/step, 2.3281 hours remaining, 209.234375 MB of memory in use. ENERGY: 6754000 597.7092 1807.6491 1702.5620 107.5244 -212159.3239 18180.6269 0.0000 0.0000 34517.7459 -155245.5064 299.3558 -189763.2523 -155157.7973 299.4743 -37.7714 -6.3573 561757.0150 -1.8128 -1.8639 PRESSURE: 6755000 -101.773 22.1706 -4.12738 22.1701 -137.035 -66.7385 -4.12873 -66.7381 -11.3521 GPRESSURE: 6755000 -92.4065 29.3197 102.595 36.2246 -74.685 -67.8978 -118.592 -115.66 11.0507 PRESSAVG: 6755000 5.64693 23.621 -13.4083 23.621 -4.06448 9.20062 -13.4083 9.20067 3.96059 GPRESSAVG: 6755000 6.0096 23.5897 -13.6438 23.7023 -4.3035 9.3101 -13.2411 9.77545 3.94806 TIMING: 6755000 CPU: 17675.8, 0.00258129/step Wall: 17675.8, 0.00258129/step, 2.32674 hours remaining, 209.234375 MB of memory in use. ENERGY: 6755000 593.0893 1789.0991 1693.3697 108.5203 -212290.7193 18213.1848 0.0000 0.0000 34513.2983 -155380.1578 299.3172 -189893.4561 -155282.1549 299.0185 -83.3868 -52.0136 562295.4250 1.8477 1.8847 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6755000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6755000 WRITING COORDINATES TO RESTART FILE AT STEP 6755000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6755000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6756000 100.098 -51.8083 -124.237 -51.8076 40.4133 -44.2779 -124.236 -44.2778 439.071 GPRESSURE: 6756000 182.676 0.461408 -56.0006 -101.834 34.2046 -70.2286 -1.9452 -1.5505 452.421 PRESSAVG: 6756000 -19.8829 -31.4001 37.1606 -31.4001 -15.5301 -11.2902 37.1606 -11.2903 24.2506 GPRESSAVG: 6756000 -19.7958 -30.8786 37.1485 -32.0042 -15.3692 -11.3296 36.93 -11.6892 24.0722 TIMING: 6756000 CPU: 17678.9, 0.00310948/step Wall: 17678.9, 0.00310948/step, 2.80198 hours remaining, 209.234375 MB of memory in use. ENERGY: 6756000 596.8987 1797.6339 1736.0118 103.8171 -212333.2138 18432.0960 0.0000 0.0000 34467.5464 -155199.2098 298.9204 -189666.7563 -155103.4100 299.7401 193.1943 223.1005 561778.5124 -3.7208 -3.6976 LDB: ============= START OF LOAD BALANCING ============== 17682.8 LDB: ============== END OF LOAD BALANCING =============== 17682.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17682.8 LDB: ============= START OF LOAD BALANCING ============== 17683.1 LDB: Largest compute 5795 load 0.021263 is 17.8% of average load 0.119603 LDB: Average compute 0.001345 is 1.1% of average load 0.119603 LDB: TIME 17683.1 LOAD: AVG 0.119603 MAX 0.163793 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.316 MB LDB: TIME 17683.1 LOAD: AVG 0.119603 MAX 0.163793 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.52 MB LDB: TIME 17683.1 LOAD: AVG 0.119603 MAX 0.163793 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.52 MB LDB: ============== END OF LOAD BALANCING =============== 17683.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17683.1 PRESSURE: 6757000 -40.9119 -2.7667 87.8444 -2.76701 233.482 148.561 87.8453 148.561 65.668 GPRESSURE: 6757000 -31.2235 -2.69457 70.9943 55.872 261.193 150.961 149.985 137.5 144.659 PRESSAVG: 6757000 -14.4059 8.40876 27.5602 8.40878 -16.9118 -3.05072 27.5602 -3.0507 18.4244 GPRESSAVG: 6757000 -14.953 7.68572 27.5944 8.90823 -16.633 -3.55449 27.5052 -2.9568 18.668 TIMING: 6757000 CPU: 17681.5, 0.00258388/step Wall: 17681.5, 0.00258388/step, 2.32765 hours remaining, 209.152344 MB of memory in use. ENERGY: 6757000 578.7743 1762.2602 1686.1129 104.9253 -212414.3449 18303.1136 0.0000 0.0000 34566.3430 -155412.8156 299.7773 -189979.1586 -155319.1324 299.1285 86.0793 124.8760 561774.6877 -4.2978 -4.3060 PRESSURE: 6758000 -376.672 215.004 -81.7468 215.004 -322.933 -153.942 -81.746 -153.941 84.2084 GPRESSURE: 6758000 -363.343 208.199 -97.405 216.906 -263.12 -145.05 -51.5206 -85.9717 116.402 PRESSAVG: 6758000 -9.25638 20.1992 24.2052 20.1992 -11.5399 15.4761 24.2052 15.4761 28.1488 GPRESSAVG: 6758000 -8.94809 20.266 24.1199 19.78 -11.5345 15.7648 24.2123 15.419 27.9261 TIMING: 6758000 CPU: 17684.1, 0.0025859/step Wall: 17684.1, 0.0025859/step, 2.32874 hours remaining, 209.355469 MB of memory in use. ENERGY: 6758000 616.2419 1792.1530 1702.2290 97.1760 -211884.1025 17902.0881 0.0000 0.0000 34425.6467 -155348.5678 298.5571 -189774.2144 -155256.6846 299.2979 -205.1321 -170.0202 562441.9082 2.4509 2.4812 PRESSURE: 6759000 93.428 -14.3776 52.4748 -14.3778 -27.8372 181.859 52.4738 181.858 -13.48 GPRESSURE: 6759000 174.552 -33.1736 82.9623 20.0933 -7.13313 181.566 21.831 155.473 -3.68367 PRESSAVG: 6759000 -40.8855 -10.36 -20.3684 -10.36 3.9296 4.33517 -20.3684 4.33521 35.5781 GPRESSAVG: 6759000 -40.5822 -10.358 -19.9901 -10.3793 3.35151 4.32834 -20.6634 4.58708 35.8571 TIMING: 6759000 CPU: 17686.6, 0.00258402/step Wall: 17686.6, 0.00258402/step, 2.32634 hours remaining, 209.578125 MB of memory in use. ENERGY: 6759000 617.4684 1749.3993 1700.6873 100.9583 -212370.4547 18200.8595 0.0000 0.0000 34492.9833 -155508.0985 299.1410 -190001.0819 -155412.1484 299.4088 17.3702 54.5783 560679.4937 -0.4593 -0.4578 PRESSURE: 6760000 -169.633 -224.212 69.4095 -224.212 -0.680622 -8.94227 69.4093 -8.94228 -41.9 GPRESSURE: 6760000 -204.339 -200.983 8.02852 -146.707 20.5495 -45.2901 96.8435 18.7317 63.7432 PRESSAVG: 6760000 37.0172 -15.8426 -13.5484 -15.8426 -10.7145 -6.94721 -13.5483 -6.94716 2.05918 GPRESSAVG: 6760000 36.7749 -15.8765 -13.7661 -15.5033 -10.82 -6.98692 -12.9616 -7.11049 2.08559 TIMING: 6760000 CPU: 17689.2, 0.00257557/step Wall: 17689.2, 0.00257557/step, 2.31801 hours remaining, 209.578125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6760000 589.3351 1807.3987 1712.6942 107.7487 -212351.3311 18248.4541 0.0000 0.0000 34404.8833 -155480.8171 298.3770 -189885.7004 -155389.4792 298.8563 -70.7378 -40.0153 562380.7809 9.4540 9.3468 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6760000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6760000 WRITING COORDINATES TO RESTART FILE AT STEP 6760000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6760000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 17693.2 LDB: ============== END OF LOAD BALANCING =============== 17693.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17693.2 LDB: ============= START OF LOAD BALANCING ============== 17693.5 LDB: Largest compute 5795 load 0.022200 is 18.6% of average load 0.119648 LDB: Average compute 0.001349 is 1.1% of average load 0.119648 LDB: TIME 17693.5 LOAD: AVG 0.119648 MAX 0.163577 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.836 MB LDB: TIME 17693.5 LOAD: AVG 0.119648 MAX 0.163577 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.914 MB LDB: TIME 17693.5 LOAD: AVG 0.119648 MAX 0.163577 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.914 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17693.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17693.5 PRESSURE: 6761000 -234.803 -28.3628 -100.22 -28.3621 -197.013 -66.5062 -100.22 -66.5059 -83.9297 GPRESSURE: 6761000 -200.697 -131.707 -133.278 -30.4419 -128.552 -17.5755 32.7197 -98.904 -82.0445 PRESSAVG: 6761000 -1.10463 7.84555 -29.771 7.84556 35.4018 18.3383 -29.771 18.3383 -25.1809 GPRESSAVG: 6761000 -1.2399 8.08358 -29.5828 7.60142 35.7279 18.4796 -30.1405 18.2328 -25.1715 TIMING: 6761000 CPU: 17691.9, 0.00266641/step Wall: 17691.9, 0.00266641/step, 2.39903 hours remaining, 208.570312 MB of memory in use. ENERGY: 6761000 617.1230 1766.6042 1733.5348 107.6019 -211624.5505 17938.7983 0.0000 0.0000 34516.4408 -154944.4475 299.3445 -189460.8884 -154846.9024 299.8945 -171.9154 -137.0979 562972.7903 3.0388 3.1055 PRESSURE: 6762000 -33.9584 111.522 -52.8854 111.522 54.8421 49.3057 -52.8851 49.3059 -55.9704 GPRESSURE: 6762000 -3.04784 161.834 -74.3545 118.466 143.961 35.6742 -82.4766 94.2609 -69.1155 PRESSAVG: 6762000 -5.08417 6.80916 -27.6183 6.80917 -3.43126 -10.5941 -27.6183 -10.5941 4.81792 GPRESSAVG: 6762000 -5.04317 6.85966 -27.6421 6.8723 -3.6447 -10.7102 -27.7493 -10.1294 4.9286 TIMING: 6762000 CPU: 17694.5, 0.00258573/step Wall: 17694.5, 0.00258573/step, 2.32572 hours remaining, 208.589844 MB of memory in use. ENERGY: 6762000 598.7643 1784.5102 1698.8181 94.9246 -212108.6056 18174.7878 0.0000 0.0000 34436.7313 -155320.0692 298.6532 -189756.8005 -155220.7032 299.7354 -11.6956 23.9324 561687.1107 -1.2325 -1.2531 PRESSURE: 6763000 -61.1216 48.3144 56.5325 48.3144 152.952 192.737 56.5315 192.737 92.8303 GPRESSURE: 6763000 -73.1539 -98.6429 -5.82331 75.8963 188.757 136.374 55.1841 104.172 168.189 PRESSAVG: 6763000 -3.97045 -1.75964 34.8346 -1.75964 -34.0834 24.4489 34.8346 24.4489 33.8396 GPRESSAVG: 6763000 -3.75309 -1.92829 34.8883 -1.92504 -34.0156 24.4432 34.7497 24.4746 33.5213 TIMING: 6763000 CPU: 17697.1, 0.00259141/step Wall: 17697.1, 0.00259141/step, 2.33011 hours remaining, 208.660156 MB of memory in use. ENERGY: 6763000 616.3847 1881.1770 1699.3158 103.1461 -212398.1950 18257.5839 0.0000 0.0000 34600.9155 -155239.6721 300.0771 -189840.5876 -155148.4544 299.6707 61.5536 94.5972 561293.0645 -1.4048 -1.4158 PRESSURE: 6764000 -35.9732 81.5015 -7.70746 81.5021 107.728 38.0346 -7.70665 38.0366 -44.8925 GPRESSURE: 6764000 22.3043 32.1531 12.2017 170.758 147.876 80.7182 -28.1049 15.0937 -40.5083 PRESSAVG: 6764000 36.056 16.3331 11.7214 16.3331 -17.4612 -5.37818 11.7214 -5.37816 -14.2386 GPRESSAVG: 6764000 35.8004 16.653 11.546 15.6765 -17.3401 -5.27336 12.2878 -5.68793 -14.0433 TIMING: 6764000 CPU: 17699.6, 0.00257721/step Wall: 17699.6, 0.00257721/step, 2.31663 hours remaining, 208.660156 MB of memory in use. ENERGY: 6764000 592.7576 1768.0569 1705.3438 121.9708 -212256.3990 18382.1365 0.0000 0.0000 34407.4810 -155278.6524 298.3995 -189686.1334 -155184.6717 300.0177 8.9542 43.2239 562893.7094 1.4521 1.4723 LDB: ============= START OF LOAD BALANCING ============== 17703.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 17703.6 LDB: =============== DONE WITH MIGRATION ================ 17703.6 LDB: ============= START OF LOAD BALANCING ============== 17703.8 LDB: Largest compute 5795 load 0.022639 is 18.9% of average load 0.119688 LDB: Average compute 0.001349 is 1.1% of average load 0.119688 LDB: TIME 17703.8 LOAD: AVG 0.119688 MAX 0.161582 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.383 MB LDB: TIME 17703.8 LOAD: AVG 0.119688 MAX 0.161582 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.387 MB LDB: TIME 17703.8 LOAD: AVG 0.119688 MAX 0.161582 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.387 MB LDB: ============== END OF LOAD BALANCING =============== 17703.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17703.8 PRESSURE: 6765000 258.979 41.5146 -141.274 41.514 80.7775 -176.764 -141.274 -176.764 178.408 GPRESSURE: 6765000 253.377 -58.3564 -120.126 57.5836 139.478 -212.524 -165.868 -210.523 208.76 PRESSAVG: 6765000 -2.97533 17.3599 -13.4615 17.3599 1.55617 -0.61561 -13.4616 -0.61559 11.0666 GPRESSAVG: 6765000 -2.60827 17.188 -13.2743 17.7176 1.28606 -0.637264 -13.6567 -0.634822 10.8667 TIMING: 6765000 CPU: 17702.2, 0.00258773/step Wall: 17702.2, 0.00258773/step, 2.32536 hours remaining, 208.832031 MB of memory in use. ENERGY: 6765000 599.9510 1814.5155 1705.7457 117.6641 -212924.1513 18674.9009 0.0000 0.0000 34516.4882 -155494.8860 299.3449 -190011.3742 -155400.9182 298.7532 172.7214 200.5382 561523.8123 3.2158 3.1815 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6765000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6765000 WRITING COORDINATES TO RESTART FILE AT STEP 6765000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6765000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6766000 -137.548 86.0631 -104.768 86.0627 -167.91 -77.7451 -104.768 -77.7455 -227.225 GPRESSURE: 6766000 -121.02 115.899 -119.95 4.70914 -138.01 -142.057 -70.1161 -36.6986 -166.01 PRESSAVG: 6766000 -11.0192 -23.8994 4.66143 -23.8993 9.19242 -16.1542 4.66143 -16.1541 0.935001 GPRESSAVG: 6766000 -11.2949 -24.0822 4.26036 -23.6316 9.44352 -16.1511 5.04431 -16.0859 1.07021 TIMING: 6766000 CPU: 17704.8, 0.00259296/step Wall: 17704.8, 0.00259296/step, 2.32934 hours remaining, 208.992188 MB of memory in use. ENERGY: 6766000 603.6534 1706.0224 1711.1349 103.9413 -212212.0797 18148.3127 0.0000 0.0000 34219.7707 -155719.2443 296.7716 -189939.0150 -155625.8928 298.2043 -177.5611 -141.6800 563102.4203 -0.2973 -0.2604 PRESSURE: 6767000 26.0423 75.9659 40.2404 75.9656 -94.8841 -74.616 40.2401 -74.6153 41.8483 GPRESSURE: 6767000 13.4622 73.0734 134.694 6.55015 -46.0952 -85.9945 11.9864 -102.03 105.426 PRESSAVG: 6767000 0.469539 38.4845 -32.791 38.4845 -16.0073 -8.32971 -32.791 -8.32975 20.6722 GPRESSAVG: 6767000 0.850827 38.6401 -32.5422 38.5001 -16.0252 -8.02955 -32.7531 -8.28483 20.4434 TIMING: 6767000 CPU: 17707.4, 0.00257505/step Wall: 17707.4, 0.00257505/step, 2.31254 hours remaining, 208.992188 MB of memory in use. ENERGY: 6767000 586.7436 1785.4958 1677.4980 113.1897 -212514.8613 18348.1279 0.0000 0.0000 34277.6636 -155726.1428 297.2737 -190003.8064 -155632.3496 297.6873 -8.9978 24.2643 560669.8946 1.7115 1.7563 PRESSURE: 6768000 -143.321 44.6396 -53.5467 44.6402 -97.9473 -15.4605 -53.5468 -15.4605 -356.807 GPRESSURE: 6768000 -122.373 110.636 -24.814 19.4481 -94.3766 -69.5349 -9.87561 -3.27822 -284.23 PRESSAVG: 6768000 -6.67446 8.77709 -4.60442 8.77711 22.3232 7.73361 -4.60442 7.73368 -6.00414 GPRESSAVG: 6768000 -6.95791 8.13806 -4.42508 9.16901 22.2792 7.49022 -4.68692 7.62164 -5.81555 TIMING: 6768000 CPU: 17710, 0.00258306/step Wall: 17710, 0.00258306/step, 2.31901 hours remaining, 208.992188 MB of memory in use. ENERGY: 6768000 634.6250 1760.1410 1683.3264 99.7100 -212258.0657 18030.9739 0.0000 0.0000 34238.2331 -155811.0563 296.9317 -190049.2894 -155719.9104 298.1408 -199.3584 -166.9929 561497.5120 3.2149 3.1686 LDB: ============= START OF LOAD BALANCING ============== 17713.9 LDB: ============== END OF LOAD BALANCING =============== 17713.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17713.9 LDB: ============= START OF LOAD BALANCING ============== 17714.2 LDB: Largest compute 5795 load 0.023359 is 19.5% of average load 0.119673 LDB: Average compute 0.001351 is 1.1% of average load 0.119673 LDB: TIME 17714.2 LOAD: AVG 0.119673 MAX 0.161778 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.098 MB LDB: TIME 17714.2 LOAD: AVG 0.119673 MAX 0.161778 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.098 MB LDB: TIME 17714.2 LOAD: AVG 0.119673 MAX 0.161778 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.098 MB LDB: ============== END OF LOAD BALANCING =============== 17714.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17714.2 PRESSURE: 6769000 -72.0895 -72.486 -84.2531 -72.4876 -89.6609 82.4282 -84.2532 82.4282 -307.673 GPRESSURE: 6769000 -25.1772 -1.4036 -109.211 -61.3813 -95.2067 42.1587 -96.6695 150.426 -248.745 PRESSAVG: 6769000 6.98839 -24.4895 -24.2987 -24.4895 -21.4408 5.93272 -24.2988 5.93272 16.0329 GPRESSAVG: 6769000 6.92785 -24.0551 -24.5898 -24.5885 -21.4263 5.85256 -24.1467 6.00125 15.9253 TIMING: 6769000 CPU: 17712.6, 0.0025869/step Wall: 17712.6, 0.0025869/step, 2.32174 hours remaining, 207.015625 MB of memory in use. ENERGY: 6769000 617.5108 1809.8712 1683.7799 89.9294 -212410.8168 18122.4430 0.0000 0.0000 34534.5766 -155552.7058 299.5018 -190087.2824 -155464.9952 298.3802 -156.4745 -123.0428 561188.1482 0.5268 0.4756 PRESSURE: 6770000 -13.9391 -141.652 -81.6089 -141.65 -76.1662 -76.8387 -81.6083 -76.8411 -141.301 GPRESSURE: 6770000 -24.2821 -126.777 -110.537 -123.206 -22.277 -123.376 -143.039 -71.5814 -89.1257 PRESSAVG: 6770000 -4.09732 -9.12834 -17.7406 -9.12833 15.2772 -14.2788 -17.7406 -14.2788 -9.52246 GPRESSAVG: 6770000 -3.84494 -9.00298 -17.5026 -9.57549 15.2325 -14.3644 -17.6926 -14.2965 -9.66479 TIMING: 6770000 CPU: 17715.2, 0.00258818/step Wall: 17715.2, 0.00258818/step, 2.32217 hours remaining, 207.253906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6770000 599.7848 1779.0134 1703.3423 92.9749 -212389.2292 18107.7328 0.0000 0.0000 34339.6834 -155766.6975 297.8115 -190106.3810 -155675.5775 298.7095 -77.1353 -45.2283 561841.5037 0.5525 0.5742 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6770000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6770000 WRITING COORDINATES TO RESTART FILE AT STEP 6770000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6770000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6771000 -145.753 -9.68929 119.664 -9.6858 -255.578 -24.9159 119.664 -24.9156 -328.628 GPRESSURE: 6771000 -75.2078 -48.7178 99.6098 13.225 -311.938 -59.5295 157.087 -85.7686 -239.379 PRESSAVG: 6771000 7.10102 2.73021 11.5234 2.73019 6.417 4.16757 11.5234 4.16756 1.55006 GPRESSAVG: 6771000 7.30786 2.3368 11.353 3.28904 6.32509 4.1001 11.5823 3.6532 1.20352 TIMING: 6771000 CPU: 17717.8, 0.00260951/step Wall: 17717.8, 0.00260951/step, 2.34059 hours remaining, 207.253906 MB of memory in use. ENERGY: 6771000 630.4900 1877.6523 1719.5789 106.0469 -212116.0757 18058.5097 0.0000 0.0000 34456.7916 -155267.0063 298.8272 -189723.7979 -155170.9988 299.0127 -243.3196 -208.8415 563014.8752 5.0227 4.9455 PRESSURE: 6772000 -51.558 -59.4401 3.45607 -59.4412 -155.379 -81.3749 3.4557 -81.3769 -140.25 GPRESSURE: 6772000 -26.7877 -123.773 -45.3264 5.81208 -78.4138 -113.001 -47.6623 -91.7724 -130.422 PRESSAVG: 6772000 36.7123 22.9052 0.726462 22.9051 -16.9404 11.3168 0.726494 11.3168 -10.9462 GPRESSAVG: 6772000 36.2123 22.8066 0.803675 22.6464 -16.9005 11.6192 0.150437 11.5443 -10.5339 TIMING: 6772000 CPU: 17720.4, 0.00259108/step Wall: 17720.4, 0.00259108/step, 2.32333 hours remaining, 207.253906 MB of memory in use. ENERGY: 6772000 589.7496 1811.9264 1707.1974 102.7630 -212474.2422 18238.1268 0.0000 0.0000 34446.3385 -155578.1404 298.7365 -190024.4790 -155482.2459 298.8585 -115.7290 -78.5412 562704.3888 2.9419 2.9260 LDB: ============= START OF LOAD BALANCING ============== 17724.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 17724.3 LDB: =============== DONE WITH MIGRATION ================ 17724.3 LDB: ============= START OF LOAD BALANCING ============== 17724.5 LDB: Largest compute 5795 load 0.021585 is 18.0% of average load 0.119613 LDB: Average compute 0.001352 is 1.1% of average load 0.119613 LDB: TIME 17724.5 LOAD: AVG 0.119613 MAX 0.165535 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.816 MB LDB: TIME 17724.5 LOAD: AVG 0.119613 MAX 0.165535 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.934 MB LDB: TIME 17724.5 LOAD: AVG 0.119613 MAX 0.165535 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.934 MB LDB: ============== END OF LOAD BALANCING =============== 17724.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17724.6 PRESSURE: 6773000 408.12 45.2542 -41.0667 45.2537 268.465 260.235 -41.0668 260.234 254.631 GPRESSURE: 6773000 365.087 50.6713 -8.05064 -12.5903 321.884 173.427 -109.016 222.225 335.395 PRESSAVG: 6773000 -12.9373 22.2688 4.16218 22.2688 20.4785 -31.2961 4.16214 -31.2961 9.08825 GPRESSAVG: 6773000 -12.9262 22.8913 4.40384 22.0327 20.7398 -31.7684 4.14753 -30.9347 8.93331 TIMING: 6773000 CPU: 17723, 0.00260003/step Wall: 17723, 0.00260003/step, 2.33063 hours remaining, 210.015625 MB of memory in use. ENERGY: 6773000 570.8078 1791.6357 1719.6119 102.4873 -213250.4182 18772.1614 0.0000 0.0000 34584.6506 -155709.0636 299.9360 -190293.7142 -155621.4969 298.7235 310.4057 340.7885 560587.7592 5.5431 5.5823 PRESSURE: 6774000 -42.1518 29.1549 -124.229 29.1555 -9.22168 -262.397 -124.23 -262.397 -1.49473 GPRESSURE: 6774000 -33.9457 -13.1035 -65.7175 135.332 37.4536 -260.08 -146.024 -239.378 39.9879 PRESSAVG: 6774000 -15.613 28.0887 -4.45391 28.0887 17.4172 -15.4996 -4.45391 -15.4996 5.35886 GPRESSAVG: 6774000 -15.5811 27.9977 -4.29277 28.7762 17.3387 -15.2672 -4.12833 -15.5077 5.26408 TIMING: 6774000 CPU: 17725.5, 0.00258774/step Wall: 17725.5, 0.00258774/step, 2.3189 hours remaining, 210.218750 MB of memory in use. ENERGY: 6774000 598.1576 1850.0879 1698.6951 100.5446 -212132.1227 18234.8853 0.0000 0.0000 34344.1421 -155305.6101 297.8502 -189649.7522 -155210.0335 299.2150 -17.6227 14.4986 561895.9785 2.3877 2.3406 PRESSURE: 6775000 7.89991 -80.0139 -103.734 -80.014 -158.222 -89.7284 -103.734 -89.7272 9.73959 GPRESSURE: 6775000 80.914 -49.8123 -157.389 -65.5043 -206.429 -49.1191 -7.06813 -95.4492 81.4118 PRESSAVG: 6775000 16.84 -37.2556 -39.8207 -37.2556 -29.6404 -7.27534 -39.8207 -7.27529 11.4362 GPRESSAVG: 6775000 16.8727 -37.2584 -40.5232 -37.412 -29.707 -7.55876 -39.7638 -7.66175 11.6056 TIMING: 6775000 CPU: 17728.1, 0.00257527/step Wall: 17728.1, 0.00257527/step, 2.30702 hours remaining, 210.218750 MB of memory in use. ENERGY: 6775000 594.2296 1780.5299 1724.7043 98.3500 -212324.1911 18270.0866 0.0000 0.0000 34319.4353 -155536.8553 297.6359 -189856.2906 -155447.8398 299.2845 -46.8610 -14.7010 563923.3216 -0.4548 -0.4096 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6775000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6775000 WRITING COORDINATES TO RESTART FILE AT STEP 6775000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6775000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6776000 -93.0997 -45.1946 -34.0199 -45.1947 -48.8338 -49.4618 -34.0205 -49.4622 155.987 GPRESSURE: 6776000 -74.5606 -72.2509 -54.7028 91.4066 1.7624 -86.2691 -63.2111 -97.4958 184.33 PRESSAVG: 6776000 -11.3992 -14.2653 20.3012 -14.2653 12.0712 25.1183 20.3013 25.1183 5.54925 GPRESSAVG: 6776000 -11.049 -14.1728 20.0741 -14.5337 12.1797 25.5457 20.576 24.9609 5.07371 TIMING: 6776000 CPU: 17730.8, 0.00265187/step Wall: 17730.8, 0.00265187/step, 2.3749 hours remaining, 210.289062 MB of memory in use. ENERGY: 6776000 573.5561 1828.3553 1702.7489 100.2564 -211963.0525 17982.2125 0.0000 0.0000 34341.3265 -155434.5967 297.8258 -189775.9232 -155344.4180 299.1028 4.6845 37.1771 560736.5600 2.0738 2.0682 LDB: ============= START OF LOAD BALANCING ============== 17734.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 17734.7 LDB: =============== DONE WITH MIGRATION ================ 17734.7 LDB: ============= START OF LOAD BALANCING ============== 17735 LDB: Largest compute 5795 load 0.021753 is 18.2% of average load 0.119663 LDB: Average compute 0.001343 is 1.1% of average load 0.119663 LDB: TIME 17735 LOAD: AVG 0.119663 MAX 0.164884 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.047 MB LDB: TIME 17735 LOAD: AVG 0.119663 MAX 0.164884 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.047 MB LDB: TIME 17735 LOAD: AVG 0.119663 MAX 0.164884 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.047 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17735 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17735 PRESSURE: 6777000 -178.379 -104.844 -54.2953 -104.844 -139.333 15.7723 -54.295 15.7736 44.9339 GPRESSURE: 6777000 -170.35 3.53043 -66.3106 -110.481 -115.987 -46.6859 -212.086 73.0211 113.581 PRESSAVG: 6777000 -12.4865 2.27362 -10.3541 2.27367 22.3001 11.068 -10.3541 11.068 -7.70551 GPRESSAVG: 6777000 -12.729 2.14908 -10.2336 2.45646 22.3402 10.4786 -10.6045 11.4758 -7.25347 TIMING: 6777000 CPU: 17733.4, 0.00259256/step Wall: 17733.4, 0.00259256/step, 2.32106 hours remaining, 208.218750 MB of memory in use. ENERGY: 6777000 586.7139 1788.5873 1705.3559 99.1610 -212391.3216 18130.5295 0.0000 0.0000 34304.1350 -155776.8391 297.5032 -190080.9741 -155675.8276 298.6510 -90.9261 -57.5855 561088.1568 0.7027 0.7859 PRESSURE: 6778000 137.186 47.6015 70.5735 47.6007 79.9959 63.2828 70.573 63.2841 -13.9152 GPRESSURE: 6778000 125.286 126.339 138.1 40.2827 145.756 59.6713 -25.1716 50.9967 34.4288 PRESSAVG: 6778000 15.833 -0.289426 15.2926 -0.289419 11.3809 -23.0398 15.2926 -23.0398 -20.3051 GPRESSAVG: 6778000 16.1188 -0.445944 15.6663 -0.387351 11.4096 -22.5258 15.1136 -22.997 -20.574 TIMING: 6778000 CPU: 17735.9, 0.00257678/step Wall: 17735.9, 0.00257678/step, 2.30622 hours remaining, 208.378906 MB of memory in use. ENERGY: 6778000 573.3165 1771.7597 1707.6004 104.0805 -212609.2605 18368.5401 0.0000 0.0000 34313.2990 -155770.6643 297.5827 -190083.9633 -155678.1873 298.4930 67.7556 101.8237 560137.5655 2.3029 2.3181 PRESSURE: 6779000 39.199 117.227 -108.744 117.225 -128.255 91.4076 -108.745 91.407 -246.567 GPRESSURE: 6779000 37.8761 99.5766 -47.8026 110.584 -57.2697 34.3116 -149.635 113.534 -194.368 PRESSAVG: 6779000 41.6398 -18.6417 5.77776 -18.6416 -18.8949 -2.55576 5.77772 -2.55576 -8.00013 GPRESSAVG: 6779000 41.5738 -18.6531 5.32232 -18.6953 -19.0411 -2.6828 6.36613 -2.84655 -7.66993 TIMING: 6779000 CPU: 17738.5, 0.00257306/step Wall: 17738.5, 0.00257306/step, 2.30218 hours remaining, 208.378906 MB of memory in use. ENERGY: 6779000 610.5084 1751.7030 1693.3176 102.2560 -212483.5478 18179.5963 0.0000 0.0000 34623.1956 -155522.9708 300.2703 -190146.1664 -155430.5734 299.2141 -111.8741 -71.2537 562284.7936 4.9149 4.9543 PRESSURE: 6780000 -182.145 3.81531 82.0831 3.81489 -101.436 8.07855 82.0823 8.07934 -69.4698 GPRESSURE: 6780000 -101.688 0.0116992 136.043 -51.6115 -81.0746 59.4227 41.3023 -28.9955 -73.3477 PRESSAVG: 6780000 23.5591 -13.4791 -0.0696042 -13.4791 11.0732 12.7424 -0.0696094 12.7423 -16.3445 GPRESSAVG: 6780000 23.5215 -13.5365 0.123977 -13.3156 11.0964 12.9823 -0.332393 12.5825 -16.3136 TIMING: 6780000 CPU: 17741.1, 0.00257122/step Wall: 17741.1, 0.00257122/step, 2.29981 hours remaining, 208.378906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6780000 605.9292 1775.1202 1714.3139 105.1213 -212489.6424 18014.0299 0.0000 0.0000 34479.2155 -155795.9124 299.0216 -190275.1279 -155705.6335 298.4521 -117.6836 -85.3701 560458.4558 6.0960 6.1015 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6780000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6780000 WRITING COORDINATES TO RESTART FILE AT STEP 6780000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6780000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 17745 LDB: ============== END OF LOAD BALANCING =============== 17745 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17745 LDB: ============= START OF LOAD BALANCING ============== 17745.3 LDB: Largest compute 5795 load 0.020807 is 17.4% of average load 0.119673 LDB: Average compute 0.001342 is 1.1% of average load 0.119673 LDB: TIME 17745.3 LOAD: AVG 0.119673 MAX 0.165337 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.043 MB LDB: TIME 17745.3 LOAD: AVG 0.119673 MAX 0.165337 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.066 MB LDB: TIME 17745.3 LOAD: AVG 0.119673 MAX 0.165337 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.066 MB LDB: ============== END OF LOAD BALANCING =============== 17745.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17745.3 PRESSURE: 6781000 -213.543 3.67389 175.729 3.67379 -86.6887 -30.6709 175.729 -30.6714 -146.587 GPRESSURE: 6781000 -198.319 -13.4382 186.001 22.8055 -37.2416 -1.37869 103.066 14.5216 -110.571 PRESSAVG: 6781000 7.66224 3.72541 2.02234 3.72545 1.87538 6.62993 2.02231 6.62987 3.45493 GPRESSAVG: 6781000 7.64666 4.26841 1.81001 3.36329 1.8405 6.47336 1.83354 6.75936 3.43815 TIMING: 6781000 CPU: 17743.7, 0.00261415/step Wall: 17743.7, 0.00261415/step, 2.33749 hours remaining, 206.332031 MB of memory in use. ENERGY: 6781000 598.5297 1757.6345 1689.8748 91.8304 -212418.5036 18287.0579 0.0000 0.0000 34457.9468 -155535.6295 298.8372 -189993.5763 -155438.1683 298.2248 -148.9394 -115.3772 562491.8461 4.3309 4.3084 PRESSURE: 6782000 72.7787 1.78588 -38.1923 1.78565 -111.525 8.96009 -38.1913 8.95989 4.97611 GPRESSURE: 6782000 120.506 -0.0313581 26.6041 -5.28457 -118.828 2.57392 -116.374 -21.5092 65.525 PRESSAVG: 6782000 -31.0074 -23.0012 46.511 -23.0012 -12.2398 -28.2204 46.511 -28.2204 42.1287 GPRESSAVG: 6782000 -31.172 -23.2143 46.7051 -22.7807 -12.2445 -28.3092 46.3496 -28.285 42.2839 TIMING: 6782000 CPU: 17746.3, 0.00257801/step Wall: 17746.3, 0.00257801/step, 2.30446 hours remaining, 206.351562 MB of memory in use. ENERGY: 6782000 560.8897 1810.4207 1684.9510 99.5492 -212103.8612 18233.5389 0.0000 0.0000 34854.0969 -154860.4148 302.2728 -189714.5117 -154764.3529 299.4919 -11.2567 22.4007 563175.0972 -0.3728 -0.3775 PRESSURE: 6783000 245.26 75.1276 -121.524 75.1266 -99.1141 -94.1333 -121.524 -94.1324 -34.4896 GPRESSURE: 6783000 259.3 59.8421 -133.862 15.9778 -62.3603 -131.606 -135.685 -105.505 16.3418 PRESSAVG: 6783000 25.0668 -1.07728 13.8066 -1.07724 10.9531 -5.52019 13.8066 -5.52025 -13.7042 GPRESSAVG: 6783000 24.8099 -1.14602 13.6114 -0.912189 11.3372 -5.92286 13.6709 -5.50302 -13.8425 TIMING: 6783000 CPU: 17748.9, 0.00257729/step Wall: 17748.9, 0.00257729/step, 2.30309 hours remaining, 206.351562 MB of memory in use. ENERGY: 6783000 610.4083 1786.6659 1741.1932 88.7827 -212555.8414 18318.7375 0.0000 0.0000 34828.6732 -155181.3806 302.0523 -190010.0538 -155090.3659 299.4838 37.2188 71.0940 561532.6470 7.4386 7.4349 PRESSURE: 6784000 -38.5914 -10.8653 -365.359 -10.8652 -124.562 1.01942 -365.36 1.01799 -54.5322 GPRESSURE: 6784000 5.28509 -19.7774 -342.38 11.1052 -86.4474 -51.8414 -386.512 -12.0185 -44.0816 PRESSAVG: 6784000 -23.8288 -25.4729 2.63121 -25.4729 33.0592 -32.766 2.63119 -32.766 -20.1128 GPRESSAVG: 6784000 -23.6831 -25.4687 2.64132 -25.5098 33.0392 -32.4086 2.3499 -32.8897 -20.3888 TIMING: 6784000 CPU: 17751.4, 0.00257657/step Wall: 17751.4, 0.00257657/step, 2.30173 hours remaining, 206.351562 MB of memory in use. ENERGY: 6784000 617.5150 1780.2753 1712.7288 96.0691 -212215.7998 18227.8673 0.0000 0.0000 34498.9137 -155282.4306 299.1925 -189781.3443 -155192.1377 299.8354 -72.5618 -41.7480 562261.9506 -3.6275 -3.6776 LDB: ============= START OF LOAD BALANCING ============== 17755.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 17755.4 LDB: =============== DONE WITH MIGRATION ================ 17755.4 LDB: ============= START OF LOAD BALANCING ============== 17755.6 LDB: Largest compute 5795 load 0.019533 is 16.3% of average load 0.119669 LDB: Average compute 0.001344 is 1.1% of average load 0.119669 LDB: TIME 17755.6 LOAD: AVG 0.119669 MAX 0.161756 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.141 MB LDB: TIME 17755.6 LOAD: AVG 0.119669 MAX 0.161756 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.344 MB LDB: TIME 17755.6 LOAD: AVG 0.119669 MAX 0.161756 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.344 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17755.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17755.6 PRESSURE: 6785000 -116.344 27.0588 52.7915 27.0588 -202.978 137.314 52.7921 137.314 -313.857 GPRESSURE: 6785000 -81.5487 -33.9411 -46.0798 76.0153 -185.816 119.479 113.517 176.223 -269.724 PRESSAVG: 6785000 3.70135 -4.92248 7.67871 -4.92247 25.5038 8.21032 7.67871 8.21029 -21.2682 GPRESSAVG: 6785000 3.47033 -4.85446 7.52664 -4.44596 25.66 8.41524 8.26808 8.43942 -21.357 TIMING: 6785000 CPU: 17754, 0.00258468/step Wall: 17754, 0.00258468/step, 2.30827 hours remaining, 206.886719 MB of memory in use. ENERGY: 6785000 561.7141 1781.4521 1732.2282 113.3061 -212270.0141 18108.7698 0.0000 0.0000 34267.2869 -155705.2569 297.1837 -189972.5438 -155606.5150 298.9257 -211.0594 -179.0296 563022.9784 2.6456 2.5911 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6785000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6785000 WRITING COORDINATES TO RESTART FILE AT STEP 6785000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6785000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6786000 -357.675 148.42 -103.686 148.421 -162.073 -154.551 -103.686 -154.552 111.786 GPRESSURE: 6786000 -314.138 142.335 -25.3178 125.055 -136.767 -210.708 6.93582 -154.194 139.591 PRESSAVG: 6786000 -9.75474 17.6149 14.8465 17.6149 -35.2384 -10.8685 14.8465 -10.8685 41.6209 GPRESSAVG: 6786000 -9.5822 17.6425 14.6065 17.3818 -35.435 -11.0393 14.9063 -11.4645 41.3772 TIMING: 6786000 CPU: 17756.6, 0.00259008/step Wall: 17756.6, 0.00259008/step, 2.31237 hours remaining, 206.906250 MB of memory in use. ENERGY: 6786000 559.6054 1841.0091 1680.8721 95.6999 -212219.8712 18068.0928 0.0000 0.0000 34363.9746 -155610.6174 298.0222 -189974.5919 -155514.3326 298.0203 -135.9876 -103.7714 562505.6459 -1.1241 -1.2134 PRESSURE: 6787000 -78.5434 83.931 13.7372 83.9306 150.98 -37.3077 13.7376 -37.3083 14.8767 GPRESSURE: 6787000 -97.2298 3.43415 13.0339 43.4526 220.079 -51.8082 -20.8535 -67.9756 53.1081 PRESSAVG: 6787000 -12.31 1.8901 5.21941 1.89008 10.9944 -8.51717 5.21939 -8.51724 21.6436 GPRESSAVG: 6787000 -12.2839 1.96759 5.60517 1.70064 11.0881 -8.1546 5.0131 -8.4651 21.6732 TIMING: 6787000 CPU: 17759.2, 0.00257822/step Wall: 17759.2, 0.00257822/step, 2.30107 hours remaining, 206.906250 MB of memory in use. ENERGY: 6787000 595.7312 1807.8658 1683.3157 87.9209 -212317.4617 18166.1514 0.0000 0.0000 34333.1846 -155643.2921 297.7552 -189976.4766 -155557.7623 298.8538 29.1043 58.6526 561091.2513 6.7760 6.8258 PRESSURE: 6788000 -48.1704 168.075 124.439 168.073 -66.1045 3.46681 124.438 3.46813 127.777 GPRESSURE: 6788000 -60.3183 69.8918 1.45267 128.811 -2.13888 70.0217 258.614 -117.646 167.473 PRESSAVG: 6788000 -5.26577 1.67058 22.2717 1.67056 -32.9606 -30.9236 22.2717 -30.9236 15.8341 GPRESSAVG: 6788000 -5.08475 1.68402 22.2207 1.6008 -32.9517 -31.2914 21.9861 -30.408 15.7228 TIMING: 6788000 CPU: 17761.7, 0.00256678/step Wall: 17761.7, 0.00256678/step, 2.29014 hours remaining, 206.906250 MB of memory in use. ENERGY: 6788000 606.0664 1797.0571 1717.5481 116.8512 -212871.7791 18475.3062 0.0000 0.0000 34504.9846 -155653.9657 299.2451 -190158.9502 -155564.3413 298.7502 4.5006 35.0054 560964.2847 -7.4641 -7.4379 LDB: ============= START OF LOAD BALANCING ============== 17765.7 LDB: ============== END OF LOAD BALANCING =============== 17765.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17765.7 LDB: ============= START OF LOAD BALANCING ============== 17765.9 LDB: Largest compute 5795 load 0.019554 is 16.3% of average load 0.119671 LDB: Average compute 0.001342 is 1.1% of average load 0.119671 LDB: TIME 17765.9 LOAD: AVG 0.119671 MAX 0.165088 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.836 MB LDB: TIME 17765.9 LOAD: AVG 0.119671 MAX 0.165088 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.836 MB LDB: TIME 17765.9 LOAD: AVG 0.119671 MAX 0.165088 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.836 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17765.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17765.9 PRESSURE: 6789000 94.1952 149.201 26.8053 149.201 40.2394 -49.6396 26.8058 -49.6394 -69.922 GPRESSURE: 6789000 190.78 190.99 -28.4219 156.02 61.1053 -85.1049 16.4597 -2.78176 -86.4246 PRESSAVG: 6789000 0.750192 -16.1602 10.2991 -16.1602 -5.06753 36.031 10.2991 36.031 23.5927 GPRESSAVG: 6789000 0.369014 -16.2902 9.94053 -16.034 -4.94006 36.0822 10.5414 35.8268 23.6912 TIMING: 6789000 CPU: 17764.3, 0.00259299/step Wall: 17764.3, 0.00259299/step, 2.3128 hours remaining, 208.152344 MB of memory in use. ENERGY: 6789000 555.6919 1831.6903 1705.4055 100.9856 -212551.7394 18392.6393 0.0000 0.0000 34419.5568 -155545.7700 298.5042 -189965.3268 -155451.6069 298.9207 21.5042 55.1536 561192.5224 6.4251 6.3734 PRESSURE: 6790000 184.841 18.0633 -131.096 18.0644 197.464 26.7671 -131.097 26.7659 -85.6245 GPRESSURE: 6790000 148.514 97.5651 -110.695 61.1556 220.335 22.4218 -119.198 -7.91421 27.6082 PRESSAVG: 6790000 4.31193 -6.94297 -33.2971 -6.94298 -10.9304 7.46232 -33.2971 7.4623 5.60951 GPRESSAVG: 6790000 4.31877 -6.66575 -33.5622 -6.94252 -11.206 7.46781 -33.1778 7.17935 5.8617 TIMING: 6790000 CPU: 17766.9, 0.00257122/step Wall: 17766.9, 0.00257122/step, 2.29267 hours remaining, 208.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6790000 592.2750 1778.0309 1690.8023 88.9604 -212304.5720 18349.4390 0.0000 0.0000 34170.9118 -155634.1525 296.3479 -189805.0643 -155541.1931 298.5744 98.8936 132.1525 561022.3841 -0.3363 -0.3419 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6790000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6790000 WRITING COORDINATES TO RESTART FILE AT STEP 6790000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6790000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6791000 -67.9285 41.913 22.0046 41.9129 102.348 18.4764 22.0038 18.476 135.939 GPRESSURE: 6791000 24.4652 78.7408 39.1135 53.6902 129.891 5.29126 -25.6744 -52.3845 117.142 PRESSAVG: 6791000 -5.26235 20.1353 -10.9081 20.1353 20.2447 -6.42716 -10.9081 -6.42717 -23.8743 GPRESSAVG: 6791000 -5.20926 20.0048 -10.6828 20.1149 20.4349 -6.27555 -11.0026 -6.25098 -24.018 TIMING: 6791000 CPU: 17825.8, 0.0589316/step Wall: 17825.8, 0.0589316/step, 52.531 hours remaining, 208.519531 MB of memory in use. ENERGY: 6791000 599.1337 1739.0716 1722.2617 105.9839 -212690.4924 18377.7895 0.0000 0.0000 34312.5215 -155833.7305 297.5760 -190146.2520 -155739.1910 298.0558 56.7862 90.4992 560785.2842 -2.9640 -2.9308 PRESSURE: 6792000 -82.7221 -72.4254 -75.6579 -72.4246 -72.8211 247.355 -75.6594 247.356 15.8687 GPRESSURE: 6792000 9.09507 -31.9589 -180.215 -113.553 -42.7392 297.933 60.1518 255.576 -2.59507 PRESSAVG: 6792000 21.4753 -24.3839 3.81936 -24.3839 1.31195 15.9677 3.81936 15.9677 -11.0473 GPRESSAVG: 6792000 21.5677 -24.4526 4.28029 -24.5982 1.3021 16.2229 3.97917 15.7045 -11.0263 TIMING: 6792000 CPU: 17828.9, 0.00305062/step Wall: 17828.9, 0.00305062/step, 2.71844 hours remaining, 208.519531 MB of memory in use. ENERGY: 6792000 606.7410 1730.5057 1696.8111 101.6617 -212432.1939 18242.0922 0.0000 0.0000 34336.3222 -155718.0601 297.7824 -190054.3823 -155630.5592 297.7025 -46.5582 -12.0797 560779.9723 3.9133 3.9478 LDB: ============= START OF LOAD BALANCING ============== 17832.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 17832.9 LDB: =============== DONE WITH MIGRATION ================ 17832.9 LDB: ============= START OF LOAD BALANCING ============== 17833.1 LDB: Largest compute 5795 load 0.020325 is 17.0% of average load 0.119763 LDB: Average compute 0.001345 is 1.1% of average load 0.119763 LDB: TIME 17833.1 LOAD: AVG 0.119763 MAX 0.165321 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.828 MB LDB: TIME 17833.1 LOAD: AVG 0.119763 MAX 0.165321 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.969 MB LDB: TIME 17833.1 LOAD: AVG 0.119763 MAX 0.165321 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.969 MB LDB: ============== END OF LOAD BALANCING =============== 17833.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17833.1 PRESSURE: 6793000 106.712 -73.6813 -157.708 -73.6808 -252.705 -20.7962 -157.708 -20.7967 -147.972 GPRESSURE: 6793000 137.829 -94.1309 -140.283 -41.9905 -251.147 46.7392 -192.072 -12.6743 -92.7412 PRESSAVG: 6793000 -16.824 12.756 -13.4139 12.756 16.1562 4.11631 -13.414 4.11625 -6.35103 GPRESSAVG: 6793000 -16.9512 12.7516 -13.9423 12.4298 16.2507 4.08755 -13.3538 4.3157 -6.32761 TIMING: 6793000 CPU: 17831.6, 0.00270723/step Wall: 17831.6, 0.00270723/step, 2.41169 hours remaining, 207.269531 MB of memory in use. ENERGY: 6793000 584.6662 1808.3611 1699.5062 92.4115 -212370.2473 18210.7648 0.0000 0.0000 34280.6176 -155693.9200 297.2993 -189974.5375 -155590.5128 298.6227 -97.9883 -68.6864 563109.3463 -2.3396 -2.3427 PRESSURE: 6794000 -197.512 -13.7336 -85.7924 -13.7337 -307.981 -91.1632 -85.7927 -91.1624 -34.0934 GPRESSURE: 6794000 -168.718 -7.89978 42.5923 -38.5668 -235.965 -113.669 -164.63 -26.7226 -45.3333 PRESSAVG: 6794000 -7.54663 0.708574 -16.6436 0.708558 29.1318 0.927114 -16.6435 0.927123 -12.1493 GPRESSAVG: 6794000 -7.59648 0.823306 -16.4898 1.0444 29.403 0.323412 -16.6981 1.06546 -12.16 TIMING: 6794000 CPU: 17834.2, 0.00257543/step Wall: 17834.2, 0.00257543/step, 2.29357 hours remaining, 207.269531 MB of memory in use. ENERGY: 6794000 616.6683 1831.8474 1716.3803 102.3719 -212246.9976 17980.8980 0.0000 0.0000 34534.6584 -155464.1734 299.5025 -189998.8318 -155376.8821 298.5151 -179.8622 -150.0056 562031.4386 3.1453 3.2155 PRESSURE: 6795000 -191.994 66.7823 147.954 66.7827 -62.8655 0.465648 147.955 0.465775 -2.92252 GPRESSURE: 6795000 -132.146 96.2135 218.723 70.3678 -58.3495 -14.4941 85.461 44.8758 28.1405 PRESSAVG: 6795000 20.9248 31.6933 -15.5637 31.6932 -9.9344 29.4848 -15.5637 29.4848 -19.7458 GPRESSAVG: 6795000 21.0251 31.6866 -15.12 31.679 -10.1148 29.8561 -15.378 29.5708 -19.6427 TIMING: 6795000 CPU: 17837.1, 0.0029177/step Wall: 17837.1, 0.0029177/step, 2.59756 hours remaining, 207.269531 MB of memory in use. ENERGY: 6795000 623.4310 1728.2908 1709.6030 104.7090 -212278.8749 18126.3498 0.0000 0.0000 34679.8469 -155306.6443 300.7616 -189986.4913 -155206.1689 299.2491 -85.9274 -54.1183 561511.2441 -2.9185 -2.9108 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6795000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6795000 WRITING COORDINATES TO RESTART FILE AT STEP 6795000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6795000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6796000 -150.221 -12.0724 43.2274 -12.0734 -191.365 -86.3672 43.2266 -86.3669 -295.529 GPRESSURE: 6796000 -117.092 -92.8798 -5.1637 33.2372 -205.277 -69.2501 -12.2973 -78.9449 -222.476 PRESSAVG: 6796000 -10.5236 -20.3173 -9.64758 -20.3172 43.5544 3.37113 -9.64754 3.37109 -8.01482 GPRESSAVG: 6796000 -10.4558 -20.4602 -10.0543 -20.2731 43.6236 3.24002 -9.20001 3.2897 -8.21792 TIMING: 6796000 CPU: 17903.1, 0.0660204/step Wall: 17903.1, 0.0660204/step, 58.7582 hours remaining, 207.269531 MB of memory in use. ENERGY: 6796000 559.6776 1788.6804 1709.5731 99.1959 -212127.5753 17886.0436 0.0000 0.0000 34345.7744 -155738.6303 297.8644 -190084.4047 -155640.1242 298.8468 -212.3717 -181.6150 559943.5944 8.3387 8.3166 LDB: ============= START OF LOAD BALANCING ============== 17907 LDB: ============== END OF LOAD BALANCING =============== 17907 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17907 LDB: ============= START OF LOAD BALANCING ============== 17907.3 LDB: Largest compute 5795 load 0.020796 is 17.4% of average load 0.119669 LDB: Average compute 0.001342 is 1.1% of average load 0.119669 LDB: TIME 17907.3 LOAD: AVG 0.119669 MAX 0.164517 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.543 MB LDB: TIME 17907.3 LOAD: AVG 0.119669 MAX 0.164517 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.746 MB LDB: TIME 17907.3 LOAD: AVG 0.119669 MAX 0.164517 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.746 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17907.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17907.3 PRESSURE: 6797000 -84.1067 -37.1979 -96.7289 -37.1973 57.997 -41.754 -96.729 -41.7533 -33.1193 GPRESSURE: 6797000 -54.8914 31.3632 -95.5408 -29.4504 87.0665 12.6794 -118.87 -56.7761 6.54885 PRESSAVG: 6797000 17.3662 1.08095 -0.388486 1.08095 30.9009 9.4719 -0.388491 9.47196 -24.9703 GPRESSAVG: 6797000 17.1818 1.22359 -0.0895493 0.775494 30.7547 9.80416 -0.360445 9.22934 -24.5609 TIMING: 6797000 CPU: 17905.7, 0.00262215/step Wall: 17905.7, 0.00262215/step, 2.33299 hours remaining, 207.542969 MB of memory in use. ENERGY: 6797000 601.1184 1805.5191 1725.2322 97.3129 -212820.2790 18337.5907 0.0000 0.0000 34697.6845 -155555.8212 300.9163 -190253.5057 -155463.1030 298.4403 -19.7430 12.9080 560092.0929 7.7656 7.7919 PRESSURE: 6798000 -71.5066 -144.025 -49.24 -144.027 99.1966 -156.636 -49.2409 -156.636 138.568 GPRESSURE: 6798000 3.97634 -83.9507 -29.0463 -219.28 71.8764 -165.561 -96.6039 -119.459 190.777 PRESSAVG: 6798000 -25.7764 14.3777 -11.0866 14.3776 2.35739 -25.879 -11.0866 -25.8791 24.9339 GPRESSAVG: 6798000 -25.4159 14.3917 -11.1365 14.437 2.16741 -26.0842 -11.2283 -25.7094 24.8416 TIMING: 6798000 CPU: 17908.5, 0.00274194/step Wall: 17908.5, 0.00274194/step, 2.43881 hours remaining, 208.007812 MB of memory in use. ENERGY: 6798000 609.1857 1800.6026 1704.1988 109.0330 -212129.3404 18374.7969 0.0000 0.0000 34479.2868 -155052.2366 299.0223 -189531.5234 -154962.7982 298.9961 55.4192 88.8766 561065.4987 0.5050 0.5310 PRESSURE: 6799000 -119.23 -35.1658 158.114 -35.1664 -205.433 16.578 158.115 16.5762 -51.1271 GPRESSURE: 6799000 -134.525 -89.4376 102.946 -17.3838 -147.679 1.01496 91.8546 -15.7432 1.57434 PRESSAVG: 6799000 -65.6584 14.6283 -7.73694 14.6284 43.9809 -21.0545 -7.73693 -21.0545 15.6867 GPRESSAVG: 6799000 -65.6875 14.527 -7.67778 14.4247 43.8774 -21.0939 -7.84711 -21.1577 15.7503 TIMING: 6799000 CPU: 17911.1, 0.00258503/step Wall: 17911.1, 0.00258503/step, 2.29852 hours remaining, 208.078125 MB of memory in use. ENERGY: 6799000 628.5713 1735.5882 1712.7748 102.9385 -212054.6781 18238.6161 0.0000 0.0000 34292.8245 -155343.3648 297.4052 -189636.1893 -155250.2745 299.5165 -125.2633 -93.5433 562347.2419 -1.9969 -2.0199 PRESSURE: 6800000 -61.0823 179.798 52.8779 179.796 159.151 -95.8719 52.8782 -95.8736 -172.45 GPRESSURE: 6800000 -33.3823 146.596 58.1844 137.195 166.615 -63.596 24.3551 -45.5438 -99.2601 PRESSAVG: 6800000 -28.4446 -27.0688 23.0857 -27.0688 30.2758 -0.802633 23.0857 -0.802618 16.4675 GPRESSAVG: 6800000 -28.4967 -26.8598 23.0942 -26.8009 30.3198 -0.517602 22.9711 -0.817075 16.6944 TIMING: 6800000 CPU: 17913.6, 0.00257776/step Wall: 17913.6, 0.00257776/step, 2.29134 hours remaining, 208.078125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6800000 593.1585 1828.3223 1707.0666 100.2890 -211949.8150 18086.3119 0.0000 0.0000 34388.5220 -155246.1447 298.2351 -189634.6667 -155162.0393 299.5818 -24.7937 11.3242 561756.7027 6.0996 6.1725 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6800000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6800000 WRITING COORDINATES TO RESTART FILE AT STEP 6800000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6800000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 17917.7 LDB: ============== END OF LOAD BALANCING =============== 17917.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17917.7 LDB: ============= START OF LOAD BALANCING ============== 17917.9 LDB: Largest compute 5785 load 0.019213 is 16.1% of average load 0.119668 LDB: Average compute 0.001345 is 1.1% of average load 0.119668 LDB: TIME 17917.9 LOAD: AVG 0.119668 MAX 0.164711 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.293 MB LDB: TIME 17917.9 LOAD: AVG 0.119668 MAX 0.164711 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.293 MB LDB: TIME 17917.9 LOAD: AVG 0.119668 MAX 0.164711 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.293 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17917.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17918 PRESSURE: 6801000 275.062 82.1558 -185.482 82.1561 -34.6963 -10.2504 -185.483 -10.2512 240.899 GPRESSURE: 6801000 299.728 77.1606 -122.531 13.1298 -44.0091 -36.568 -287.647 2.88308 317.088 PRESSAVG: 6801000 -9.1 6.27823 1.07704 6.27824 21.5844 6.06241 1.07703 6.06243 8.61706 GPRESSAVG: 6801000 -9.03804 6.06281 1.25046 6.33317 21.6774 6.22542 1.38355 6.02341 8.60486 TIMING: 6801000 CPU: 17916.4, 0.00274184/step Wall: 17916.4, 0.00274184/step, 2.43643 hours remaining, 208.144531 MB of memory in use. ENERGY: 6801000 630.1946 1841.6802 1706.4771 103.4679 -212527.9050 18561.3510 0.0000 0.0000 34566.8393 -155117.8948 299.7816 -189684.7341 -155020.6931 299.6673 160.4217 190.9355 562411.1868 7.0338 7.0814 PRESSURE: 6802000 -22.0035 138.851 151.066 138.85 -2.12221 -124.372 151.067 -124.373 -152.405 GPRESSURE: 6802000 -0.0757281 27.7953 99.948 205.343 -0.0883682 -149.601 177.91 -180.327 -65.3491 PRESSAVG: 6802000 -45.1919 18.7577 -28.5515 18.7577 -7.57488 -8.88711 -28.5515 -8.88711 35.55 GPRESSAVG: 6802000 -45.2697 19.0394 -28.776 18.5865 -7.30857 -8.9761 -28.2494 -9.26596 35.3299 TIMING: 6802000 CPU: 17919, 0.00259229/step Wall: 17919, 0.00259229/step, 2.30282 hours remaining, 208.144531 MB of memory in use. ENERGY: 6802000 598.2409 1790.5477 1708.0095 98.6959 -211938.2057 18253.6670 0.0000 0.0000 34704.0114 -154785.0334 300.9712 -189489.0448 -154694.7553 300.5671 -58.8434 -21.8377 563402.2741 -5.7389 -5.7495 PRESSURE: 6803000 51.5842 -156.344 -4.01598 -156.343 -47.7597 -81.021 -4.01554 -81.0209 -254.153 GPRESSURE: 6803000 72.9639 -168.018 33.7543 -149.47 -48.3437 -85.2721 -6.30494 -54.1535 -175.63 PRESSAVG: 6803000 22.8879 -15.8244 -6.72059 -15.8244 -16.09 -5.18759 -6.7206 -5.18759 1.55089 GPRESSAVG: 6803000 23.0001 -15.736 -6.54785 -15.9277 -16.3108 -5.29819 -7.06728 -4.85457 1.53328 TIMING: 6803000 CPU: 17921.6, 0.00260221/step Wall: 17921.6, 0.00260221/step, 2.31091 hours remaining, 208.144531 MB of memory in use. ENERGY: 6803000 612.9768 1764.7878 1713.4789 106.5183 -212613.0632 18448.1851 0.0000 0.0000 34712.1204 -155254.9959 301.0415 -189967.1163 -155159.1875 300.2262 -83.4427 -50.3368 562996.8016 2.7829 2.7408 PRESSURE: 6804000 235.202 -187.125 -127.947 -187.125 24.545 -178.055 -127.948 -178.054 -3.98126 GPRESSURE: 6804000 233.967 -224.002 -200.974 -243.785 57.4894 -104.065 -123.526 -161.836 62.6415 PRESSAVG: 6804000 -4.02114 2.81426 33.8402 2.81424 -19.5108 -27.0033 33.8402 -27.0033 19.5511 GPRESSAVG: 6804000 -4.16913 2.53436 33.4126 3.39774 -19.386 -26.9423 34.5162 -27.1176 19.7034 TIMING: 6804000 CPU: 17924.2, 0.0026016/step Wall: 17924.2, 0.0026016/step, 2.30965 hours remaining, 208.144531 MB of memory in use. ENERGY: 6804000 574.8393 1796.0122 1699.0679 92.9099 -212337.2783 18333.5926 0.0000 0.0000 34554.1516 -155286.7048 299.6715 -189840.8564 -155193.5474 299.3290 85.2552 118.0326 562121.9005 -1.3269 -1.2839 LDB: ============= START OF LOAD BALANCING ============== 17928.1 LDB: ============== END OF LOAD BALANCING =============== 17928.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17928.1 LDB: ============= START OF LOAD BALANCING ============== 17928.4 LDB: Largest compute 5795 load 0.019771 is 16.5% of average load 0.119714 LDB: Average compute 0.001339 is 1.1% of average load 0.119714 LDB: TIME 17928.4 LOAD: AVG 0.119714 MAX 0.162546 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.617 MB LDB: TIME 17928.4 LOAD: AVG 0.119714 MAX 0.162546 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.719 MB LDB: TIME 17928.4 LOAD: AVG 0.119714 MAX 0.162546 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.719 MB LDB: ============== END OF LOAD BALANCING =============== 17928.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17928.4 PRESSURE: 6805000 109.168 90.5101 -14.0672 90.5094 -127.286 87.8232 -14.0667 87.8233 44.1233 GPRESSURE: 6805000 131.637 163.856 -100.595 46.6583 -76.2091 27.5568 121.552 101.01 79.1122 PRESSAVG: 6805000 21.5141 6.44055 -11.714 6.44055 -9.89601 20.8117 -11.714 20.8117 -3.84741 GPRESSAVG: 6805000 21.6852 6.55369 -11.2074 5.93064 -10.1605 20.9696 -12.0321 20.9522 -3.62467 TIMING: 6805000 CPU: 17926.9, 0.00267608/step Wall: 17926.9, 0.00267608/step, 2.37502 hours remaining, 207.046875 MB of memory in use. ENERGY: 6805000 617.4974 1742.6016 1684.5722 100.5508 -212461.3382 18426.4679 0.0000 0.0000 34509.7816 -155379.8667 299.2867 -189889.6482 -155288.8363 299.6221 8.6682 44.8466 561059.2815 2.5902 2.6334 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6805000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6805000 WRITING COORDINATES TO RESTART FILE AT STEP 6805000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6805000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6806000 -362.104 -55.3752 -29.221 -55.3749 -80.2893 43.316 -29.2195 43.3161 15.7938 GPRESSURE: 6806000 -310.513 10.1409 -50.3079 11.4943 -14.3243 86.0684 -9.53259 8.36147 -8.30352 PRESSAVG: 6806000 24.3024 34.3353 -19.7906 34.3353 -15.077 1.87518 -19.7905 1.87511 -1.17247 GPRESSAVG: 6806000 24.2009 34.6225 -19.7945 34.0716 -14.8661 1.96504 -19.6676 1.9717 -1.37162 TIMING: 6806000 CPU: 17929.5, 0.00265246/step Wall: 17929.5, 0.00265246/step, 2.35332 hours remaining, 207.285156 MB of memory in use. ENERGY: 6806000 591.3798 1866.1107 1704.1956 106.5924 -212269.8064 18206.9595 0.0000 0.0000 34294.5801 -155499.9881 297.4204 -189794.5683 -155404.4433 299.1195 -142.1999 -111.0469 563632.0277 2.6843 2.6544 PRESSURE: 6807000 -15.3538 30.2184 -85.7421 30.2182 3.87522 -70.511 -85.7416 -70.5106 -203.849 GPRESSURE: 6807000 24.5191 11.734 -99.2281 -11.8028 -14.0296 24.0951 -180.787 -45.8995 -144.269 PRESSAVG: 6807000 8.24015 5.60794 -4.74464 5.60799 -4.39085 -12.3573 -4.74465 -12.3573 -16.1313 GPRESSAVG: 6807000 8.40928 5.20827 -4.72277 5.64489 -4.52153 -12.0854 -4.48868 -12.6767 -16.1984 TIMING: 6807000 CPU: 17932.1, 0.00259617/step Wall: 17932.1, 0.00259617/step, 2.30266 hours remaining, 207.285156 MB of memory in use. ENERGY: 6807000 607.8930 1748.5019 1723.1017 102.7673 -212297.0509 18209.1010 0.0000 0.0000 34579.4977 -155326.1883 299.8913 -189905.6860 -155237.2322 298.9503 -71.7760 -44.5931 561389.8498 -4.0940 -4.1035 PRESSURE: 6808000 -94.4522 25.7819 38.3493 25.7824 15.3525 -39.6943 38.349 -39.6932 -78.2165 GPRESSURE: 6808000 -14.569 24.334 18.5166 -31.4347 -13.3599 -131.617 117.192 -45.1432 -31.4987 PRESSAVG: 6808000 22.2375 -11.5502 4.44388 -11.5502 -17.7451 -0.233302 4.44384 -0.233272 9.34072 GPRESSAVG: 6808000 21.9689 -11.1619 4.24537 -11.5509 -17.6868 -0.634654 4.22059 0.498116 9.47151 TIMING: 6808000 CPU: 17934.7, 0.00257315/step Wall: 17934.7, 0.00257315/step, 2.28153 hours remaining, 207.285156 MB of memory in use. ENERGY: 6808000 592.7867 1834.6068 1677.0388 95.3347 -212453.6316 18292.0024 0.0000 0.0000 34662.6504 -155299.2118 300.6125 -189961.8622 -155209.3717 299.2092 -52.4387 -19.8092 563101.0443 4.6110 4.5846 LDB: ============= START OF LOAD BALANCING ============== 17938.6 LDB: ============== END OF LOAD BALANCING =============== 17938.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17938.6 LDB: ============= START OF LOAD BALANCING ============== 17938.9 LDB: Largest compute 5795 load 0.020741 is 17.3% of average load 0.119690 LDB: Average compute 0.001346 is 1.1% of average load 0.119690 LDB: TIME 17938.9 LOAD: AVG 0.11969 MAX 0.163556 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.098 MB LDB: TIME 17938.9 LOAD: AVG 0.11969 MAX 0.163556 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.301 MB LDB: TIME 17938.9 LOAD: AVG 0.11969 MAX 0.163556 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.301 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17938.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17938.9 PRESSURE: 6809000 1.62927 -22.2169 -34.4534 -22.2178 97.1456 -71.3039 -34.4535 -71.3052 -122.475 GPRESSURE: 6809000 11.6354 -26.547 -83.9473 -21.6242 157.311 -126.436 -30.9265 -35.9617 -91.4946 PRESSAVG: 6809000 12.0546 -4.31289 -15.452 -4.31288 -23.7492 -19.7392 -15.4519 -19.7392 40.0279 GPRESSAVG: 6809000 12.619 -4.70655 -15.2392 -3.92886 -23.8638 -19.9203 -15.7602 -19.9915 39.9731 TIMING: 6809000 CPU: 17937.3, 0.00263703/step Wall: 17937.3, 0.00263703/step, 2.33743 hours remaining, 207.781250 MB of memory in use. ENERGY: 6809000 616.1973 1823.5217 1713.2100 99.1293 -211919.2109 18194.1240 0.0000 0.0000 34392.5983 -155080.4303 298.2704 -189473.0286 -154982.5519 299.4959 -7.9000 25.8174 563015.9847 9.4445 9.5761 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6810000 WRITING COORDINATES TO RESTART FILE AT STEP 6810000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6810000 -117.168 8.56236 25.5515 8.56303 -202.196 -130.851 25.5514 -130.852 102.894 GPRESSURE: 6810000 -89.1277 17.2186 91.2252 23.1596 -182.888 -41.0109 3.53082 -232.738 143.381 PRESSAVG: 6810000 1.40099 -22.6848 -3.85305 -22.6848 -34.204 -32.0485 -3.85306 -32.0485 28.3696 GPRESSAVG: 6810000 1.35017 -22.6066 -4.19428 -22.6644 -34.14 -32.0226 -3.20476 -32.5367 28.488 TIMING: 6810000 CPU: 17939.9, 0.00258858/step Wall: 17939.9, 0.00258858/step, 2.29377 hours remaining, 207.781250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6810000 645.2820 1783.3523 1710.5931 112.1336 -211898.8836 18174.8565 0.0000 0.0000 34473.8898 -154998.7762 298.9755 -189472.6660 -154906.1038 300.0879 -72.1566 -42.8784 563993.1720 -1.4778 -1.4339 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6810000 WRITING VELOCITIES TO RESTART FILE AT STEP 6810000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6811000 -169.181 43.1441 12.1769 43.1444 -22.6983 -219.012 12.1768 -219.011 3.02111 GPRESSURE: 6811000 -121.263 0.247819 64.8877 127.88 30.0475 -169.867 20.6386 -223.441 20.0966 PRESSAVG: 6811000 13.7481 -11.9691 1.64746 -11.9691 -22.9096 -1.4117 1.64751 -1.41169 9.55086 GPRESSAVG: 6811000 13.9657 -11.8104 1.59355 -11.8783 -22.9109 -1.1931 1.65859 -1.17293 9.37619 TIMING: 6811000 CPU: 17942.5, 0.00260266/step Wall: 17942.5, 0.00260266/step, 2.30552 hours remaining, 207.781250 MB of memory in use. ENERGY: 6811000 619.0290 1803.7612 1691.2042 105.0044 -211665.6642 18100.7496 0.0000 0.0000 34676.6569 -154669.2589 300.7340 -189345.9158 -154579.4472 301.0354 -62.9526 -23.7061 564862.4910 0.1298 0.1437 PRESSURE: 6812000 -98.5311 83.9085 -79.0078 83.9087 -208.28 -1.58966 -79.0079 -1.58951 136.544 GPRESSURE: 6812000 -79.8634 80.7081 -96.6079 18.0356 -170.31 -3.34043 -47.7489 -146.736 182.044 PRESSAVG: 6812000 34.7413 8.43412 -3.73795 8.43412 -19.7875 -23.4365 -3.73796 -23.4365 -4.99307 GPRESSAVG: 6812000 34.6797 8.88278 -3.28645 8.08166 -19.5143 -23.4966 -4.36172 -24.0045 -5.17952 TIMING: 6812000 CPU: 17945.1, 0.00260755/step Wall: 17945.1, 0.00260755/step, 2.30913 hours remaining, 207.781250 MB of memory in use. ENERGY: 6812000 614.5096 1791.0395 1695.3904 103.1457 -211837.8998 18094.2810 0.0000 0.0000 34498.0574 -155041.4762 299.1850 -189539.5336 -154946.2702 300.4155 -56.7557 -22.7101 563267.6164 3.3202 3.3286 LDB: ============= START OF LOAD BALANCING ============== 17949 LDB: ============== END OF LOAD BALANCING =============== 17949 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17949.1 LDB: ============= START OF LOAD BALANCING ============== 17949.3 LDB: Largest compute 5795 load 0.021252 is 17.8% of average load 0.119637 LDB: Average compute 0.001343 is 1.1% of average load 0.119637 LDB: TIME 17949.3 LOAD: AVG 0.119637 MAX 0.163101 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.852 MB LDB: TIME 17949.3 LOAD: AVG 0.119637 MAX 0.163101 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.055 MB LDB: TIME 17949.3 LOAD: AVG 0.119637 MAX 0.163101 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.055 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17949.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17949.3 PRESSURE: 6813000 -89.5794 127.655 -36.1543 127.655 -4.15487 -48.0477 -36.1545 -48.0491 3.23362 GPRESSURE: 6813000 -74.4388 82.7595 -17.5232 91.6851 -10.4609 22.3777 -52.0244 -25.5246 99.4292 PRESSAVG: 6813000 -5.44862 -6.31855 5.01975 -6.31855 18.1799 5.86179 5.01976 5.86183 -30.6923 GPRESSAVG: 6813000 -5.49514 -6.50658 4.84904 -6.34489 18.265 5.93068 5.19832 6.32745 -30.6591 TIMING: 6813000 CPU: 17947.7, 0.00263173/step Wall: 17947.7, 0.00263173/step, 2.32981 hours remaining, 208.957031 MB of memory in use. ENERGY: 6813000 613.0086 1753.9839 1709.5366 99.1764 -212251.0562 18206.9498 0.0000 0.0000 34728.9850 -155139.4160 301.1878 -189868.4009 -155038.1699 300.1223 -30.1669 4.8432 563350.2142 -5.9870 -5.9631 PRESSURE: 6814000 -107.35 -13.6412 51.2966 -13.6419 -39.1969 -30.0127 51.2962 -30.0131 -119.256 GPRESSURE: 6814000 -42.9768 -17.1065 56.3961 5.06731 -54.7362 -1.93083 11.3893 -53.7799 -72.22 PRESSAVG: 6814000 4.54758 -12.3638 26.6041 -12.3638 -22.6779 10.3056 26.6042 10.3056 40.6724 GPRESSAVG: 6814000 4.46711 -12.9714 26.3293 -11.9565 -22.5133 10.4797 26.518 10.3988 40.6625 TIMING: 6814000 CPU: 17950.4, 0.00260843/step Wall: 17950.4, 0.00260843/step, 2.30846 hours remaining, 209.171875 MB of memory in use. ENERGY: 6814000 576.1540 1761.5150 1699.1289 102.3461 -212093.4727 18114.9486 0.0000 0.0000 34739.2955 -155100.0845 301.2772 -189839.3800 -155011.2801 299.8010 -88.6009 -56.6443 563601.8081 7.5140 7.5388 PRESSURE: 6815000 -1.5423 -70.9071 10.6107 -70.9071 191.791 95.5614 10.6104 95.5611 -152.461 GPRESSURE: 6815000 -28.8247 5.01613 79.1755 -95.9907 260.182 77.8606 -122.204 -3.05355 -77.5288 PRESSAVG: 6815000 -18.4802 4.54299 -3.83023 4.54299 -4.44723 26.0452 -3.83018 26.0451 36.245 GPRESSAVG: 6815000 -18.3262 4.95763 -3.15369 4.23164 -4.45114 25.9274 -4.03471 25.6582 36.1623 TIMING: 6815000 CPU: 17953, 0.0026059/step Wall: 17953, 0.0026059/step, 2.3055 hours remaining, 209.171875 MB of memory in use. ENERGY: 6815000 597.6668 1824.9508 1670.1074 105.3860 -212530.8859 18292.8257 0.0000 0.0000 34822.2464 -155217.7028 301.9966 -190039.9493 -155121.4586 299.4484 12.5958 51.2763 561646.6406 4.4392 4.4617 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6815000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6815000 WRITING COORDINATES TO RESTART FILE AT STEP 6815000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6815000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6816000 3.2977 -175.643 8.03355 -175.643 -91.0292 2.36474 8.03164 2.36751 38.7504 GPRESSURE: 6816000 22.821 -138.458 -64.1702 -210.085 -24.7512 26.0375 36.9362 -85.5906 53.6885 PRESSAVG: 6816000 -31.5352 -9.6955 0.987993 -9.6955 28.0914 -4.2608 0.987972 -4.26079 37.1893 GPRESSAVG: 6816000 -31.7772 -9.8324 0.999916 -9.16513 28.2186 -4.0812 1.07067 -4.2788 37.3388 TIMING: 6816000 CPU: 17955.6, 0.00266139/step Wall: 17955.6, 0.00266139/step, 2.35385 hours remaining, 209.171875 MB of memory in use. ENERGY: 6816000 600.6487 1765.5043 1717.7250 118.0256 -212124.5381 18257.6364 0.0000 0.0000 34434.0460 -155230.9522 298.6299 -189664.9982 -155139.0004 299.6093 -16.3270 17.2528 562695.9954 11.2485 11.2601 LDB: ============= START OF LOAD BALANCING ============== 17959.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 17959.6 LDB: =============== DONE WITH MIGRATION ================ 17959.6 LDB: ============= START OF LOAD BALANCING ============== 17959.8 LDB: Largest compute 5795 load 0.020198 is 16.9% of average load 0.119663 LDB: Average compute 0.001342 is 1.1% of average load 0.119663 LDB: TIME 17959.8 LOAD: AVG 0.119663 MAX 0.161201 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.328 MB LDB: TIME 17959.8 LOAD: AVG 0.119663 MAX 0.161201 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.535 MB LDB: TIME 17959.8 LOAD: AVG 0.119663 MAX 0.161201 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.535 MB LDB: ============== END OF LOAD BALANCING =============== 17959.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17959.8 PRESSURE: 6817000 99.0966 181.24 -151.125 181.24 127.622 146.309 -151.125 146.309 100.815 GPRESSURE: 6817000 103.28 136.474 -95.3784 135.275 188.35 112.102 -188.652 179.14 137.688 PRESSAVG: 6817000 -11.6343 -6.28635 -8.98091 -6.28634 -3.05427 -7.30749 -8.98093 -7.30753 20.1231 GPRESSAVG: 6817000 -11.1353 -6.11632 -8.97039 -6.4942 -3.19666 -7.7324 -8.56436 -7.16224 19.9571 TIMING: 6817000 CPU: 17958.3, 0.00268605/step Wall: 17958.3, 0.00268605/step, 2.37492 hours remaining, 208.007812 MB of memory in use. ENERGY: 6817000 583.2320 1788.8684 1695.0743 96.4343 -212856.1392 18491.0727 0.0000 0.0000 34355.2673 -155846.1901 297.9467 -190201.4574 -155760.3311 298.4789 109.1777 143.1059 561973.1602 1.8115 1.8751 PRESSURE: 6818000 -120.589 -118.981 78.4843 -118.982 -68.4812 -36.2184 78.4844 -36.2188 60.2114 GPRESSURE: 6818000 -107.726 -216.095 24.332 -76.5266 17.6035 -19.3008 139.058 -30.7114 62.2718 PRESSAVG: 6818000 23.1311 -17.8118 -8.10723 -17.8118 -42.9944 7.02504 -8.10724 7.02502 16.1206 GPRESSAVG: 6818000 22.8485 -17.5138 -8.12269 -17.9638 -43.0058 7.37703 -7.92828 7.07926 16.5414 TIMING: 6818000 CPU: 17960.9, 0.00258445/step Wall: 17960.9, 0.00258445/step, 2.28436 hours remaining, 208.089844 MB of memory in use. ENERGY: 6818000 604.5435 1783.9011 1715.9787 90.3261 -212264.7635 18219.1030 0.0000 0.0000 34368.7713 -155482.1397 298.0638 -189850.9110 -155398.1693 298.9329 -42.9528 -9.2834 562580.4632 -1.2476 -1.2053 PRESSURE: 6819000 -46.4744 157.372 28.4575 157.374 -25.5434 3.09453 28.4584 3.09346 77.2729 GPRESSURE: 6819000 -5.44366 198.653 -41.4324 135.972 45.3316 -74.8372 58.0188 -67.7647 62.5451 PRESSAVG: 6819000 3.46091 -6.20389 12.863 -6.20389 22.0302 3.28251 12.863 3.28254 -27.8532 GPRESSAVG: 6819000 3.58877 -6.00092 12.9325 -6.16917 22.0481 2.65877 12.6524 3.53786 -28.0479 TIMING: 6819000 CPU: 17963.5, 0.00257956/step Wall: 17963.5, 0.00257956/step, 2.27932 hours remaining, 208.109375 MB of memory in use. ENERGY: 6819000 601.5036 1794.7949 1702.1869 101.8718 -212181.0412 18193.1521 0.0000 0.0000 34617.5480 -155169.9840 300.2213 -189787.5320 -155074.2721 298.9668 1.7517 34.1444 561675.0257 -0.7874 -0.8037 PRESSURE: 6820000 -24.2385 -273.538 -14.6514 -273.537 -121.151 10.5071 -14.6515 10.507 -289.123 GPRESSURE: 6820000 -4.84044 -265.463 -20.8294 -231.737 -99.1114 83.8133 2.89171 3.0685 -239.887 PRESSAVG: 6820000 -26.0763 5.72224 -21.8889 5.72225 3.18767 0.385885 -21.8889 0.385918 -2.71098 GPRESSAVG: 6820000 -26.0058 5.27531 -22.0429 5.93191 3.29248 0.67686 -21.9797 0.0555059 -2.68161 TIMING: 6820000 CPU: 17966.1, 0.00260029/step Wall: 17966.1, 0.00260029/step, 2.29692 hours remaining, 208.109375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6820000 619.8938 1823.9866 1701.1255 98.2259 -211991.3152 17993.7113 0.0000 0.0000 34541.7602 -155212.6119 299.5641 -189754.3721 -155117.9559 299.4765 -144.8374 -114.6130 561268.4303 -8.5332 -8.4650 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6820000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6820000 WRITING COORDINATES TO RESTART FILE AT STEP 6820000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6820000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 17970.1 LDB: ============== END OF LOAD BALANCING =============== 17970.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17970.1 LDB: ============= START OF LOAD BALANCING ============== 17970.3 LDB: Largest compute 5795 load 0.019965 is 16.7% of average load 0.119715 LDB: Average compute 0.001345 is 1.1% of average load 0.119715 LDB: TIME 17970.3 LOAD: AVG 0.119715 MAX 0.163455 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.07 MB LDB: TIME 17970.3 LOAD: AVG 0.119715 MAX 0.163455 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.07 MB LDB: TIME 17970.3 LOAD: AVG 0.119715 MAX 0.163455 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.07 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17970.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17970.3 PRESSURE: 6821000 -96.5835 -7.83842 123.135 -7.83928 78.6087 20.6949 123.135 20.6954 -165.031 GPRESSURE: 6821000 -31.1912 -48.2699 109.232 57.7316 116.492 32.855 192.935 30.5787 -165.753 PRESSAVG: 6821000 -19.0443 3.86647 11.8872 3.86647 21.9322 -5.79006 11.8872 -5.79004 -1.46663 GPRESSAVG: 6821000 -19.0409 4.06964 11.6705 3.62306 21.951 -5.58673 12.0171 -5.87244 -1.62337 TIMING: 6821000 CPU: 17968.7, 0.00265432/step Wall: 17968.7, 0.00265432/step, 2.34391 hours remaining, 208.398438 MB of memory in use. ENERGY: 6821000 593.2856 1772.3999 1712.2431 99.5757 -212048.2528 18089.3976 0.0000 0.0000 34316.1105 -155465.2404 297.6071 -189781.3509 -155375.3473 299.7117 -61.0019 -26.8175 563376.2019 0.4737 0.4289 PRESSURE: 6822000 49.5992 30.5969 33.9091 30.597 -197.998 22.901 33.9088 22.9028 120.12 GPRESSURE: 6822000 54.3152 69.9763 -6.13501 35.9754 -131.688 108.12 -88.3896 -47.7517 132.322 PRESSAVG: 6822000 -6.36798 -7.95865 -13.7077 -7.95863 -22.1493 32.4628 -13.7077 32.4628 26.956 GPRESSAVG: 6822000 -6.28345 -8.29466 -13.984 -8.03145 -22.0468 32.4704 -13.65 32.057 26.9339 TIMING: 6822000 CPU: 17971.3, 0.0025756/step Wall: 17971.3, 0.0025756/step, 2.27368 hours remaining, 208.804688 MB of memory in use. ENERGY: 6822000 611.2422 1843.3501 1687.7103 93.3273 -212309.7316 18228.2770 0.0000 0.0000 34423.4234 -155422.4012 298.5378 -189845.8246 -155331.0663 298.9951 -9.4261 18.3162 562587.7505 -0.5204 -0.4655 PRESSURE: 6823000 -125.034 -0.521971 62.9771 -0.521495 226.484 -49.5435 62.977 -49.5423 27.4837 GPRESSURE: 6823000 -117.94 50.4049 -46.2309 -11.7841 265.969 -72.4205 88.9679 25.7647 87.6644 PRESSAVG: 6823000 15.1142 -1.27664 4.13085 -1.27662 -10.6818 41.3629 4.13084 41.3629 16.5556 GPRESSAVG: 6823000 14.9237 -1.8116 4.73556 -0.898299 -10.3802 40.8176 4.16104 42.3175 16.4425 TIMING: 6823000 CPU: 17973.9, 0.00257193/step Wall: 17973.9, 0.00257193/step, 2.26973 hours remaining, 208.804688 MB of memory in use. ENERGY: 6823000 618.3969 1817.2639 1698.5811 89.1175 -212326.0004 18220.7678 0.0000 0.0000 34456.6083 -155425.2650 298.8256 -189881.8733 -155337.2443 299.1802 42.9778 78.5644 560720.5147 6.9960 6.9953 PRESSURE: 6824000 -20.4896 18.4163 10.6942 18.4167 -74.4115 10.4846 10.6945 10.4855 176.541 GPRESSURE: 6824000 57.0903 19.6757 53.0044 27.8255 -58.4867 28.378 26.6685 0.435608 169.822 PRESSAVG: 6824000 29.4266 5.89137 -6.20617 5.89135 2.62584 11.2804 -6.20621 11.2804 -37.952 GPRESSAVG: 6824000 29.5482 6.21516 -6.69953 5.79514 2.58745 11.5256 -6.60562 10.9448 -38.0357 TIMING: 6824000 CPU: 17976.4, 0.00257336/step Wall: 17976.4, 0.00257336/step, 2.27027 hours remaining, 208.804688 MB of memory in use. ENERGY: 6824000 618.4398 1748.3505 1726.4909 116.0098 -212643.8714 18460.8384 0.0000 0.0000 34785.7092 -155188.0328 301.6797 -189973.7419 -155095.3504 299.0828 27.2134 56.1419 562220.8378 -1.9665 -1.9667 LDB: ============= START OF LOAD BALANCING ============== 17980.4 LDB: ============== END OF LOAD BALANCING =============== 17980.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17980.4 LDB: ============= START OF LOAD BALANCING ============== 17980.6 LDB: Largest compute 5795 load 0.020675 is 17.3% of average load 0.119725 LDB: Average compute 0.001343 is 1.1% of average load 0.119725 LDB: TIME 17980.6 LOAD: AVG 0.119725 MAX 0.164524 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.32 MB LDB: TIME 17980.6 LOAD: AVG 0.119725 MAX 0.164524 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.32 MB LDB: TIME 17980.6 LOAD: AVG 0.119725 MAX 0.164524 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.32 MB LDB: ============== END OF LOAD BALANCING =============== 17980.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17980.6 PRESSURE: 6825000 -21.6834 50.9959 106.795 50.9964 -266.701 -155.3 106.796 -155.3 183.387 GPRESSURE: 6825000 23.182 108.092 117.868 -6.59428 -234.431 -201.535 129.852 -179.272 203.312 PRESSAVG: 6825000 19.7808 -24.2863 -41.144 -24.2863 2.64247 17.0042 -41.1441 17.0043 -18.1966 GPRESSAVG: 6825000 19.8705 -24.1378 -41.0503 -24.6134 2.53672 17.4366 -40.7128 17.1497 -17.9877 TIMING: 6825000 CPU: 17979.1, 0.0026094/step Wall: 17979.1, 0.0026094/step, 2.30135 hours remaining, 207.632812 MB of memory in use. ENERGY: 6825000 573.7503 1797.2826 1696.8142 102.2138 -212367.9339 18220.5636 0.0000 0.0000 34655.9687 -155321.3408 300.5545 -189977.3095 -155227.6565 299.5527 -34.9993 -2.6458 560470.6580 1.4089 1.4732 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6825000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6825000 WRITING COORDINATES TO RESTART FILE AT STEP 6825000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6825000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6826000 -260.062 177.947 44.6361 177.948 -25.8075 -18.8679 44.636 -18.8679 -65.695 GPRESSURE: 6826000 -180.329 228.577 43.8556 206.299 -18.8026 -115.736 32.2712 12.9995 -54.8727 PRESSAVG: 6826000 9.07947 -25.277 12.8634 -25.277 18.1177 19.5063 12.8634 19.5062 -12.2223 GPRESSAVG: 6826000 8.90968 -25.2693 13.0688 -25.2053 18.2593 19.3272 12.134 19.1233 -12.0525 TIMING: 6826000 CPU: 17981.7, 0.00262644/step Wall: 17981.7, 0.00262644/step, 2.31565 hours remaining, 207.703125 MB of memory in use. ENERGY: 6826000 616.1396 1822.0955 1689.7967 92.2241 -211975.4069 18042.3345 0.0000 0.0000 34395.2718 -155317.5448 298.2936 -189712.8166 -155226.2814 299.7878 -117.1883 -84.6680 562489.6118 4.9916 5.0388 PRESSURE: 6827000 70.1385 -104.074 -171.579 -104.073 -210.946 -76.6103 -171.58 -76.6086 -92.98 GPRESSURE: 6827000 122.129 -127.422 -175.715 -96.9765 -160.989 -57.9113 -158.808 -33.4515 -109.675 PRESSAVG: 6827000 7.67927 -17.7761 -8.30109 -17.7761 12.7309 9.7277 -8.30117 9.72768 -12.5942 GPRESSAVG: 6827000 7.62843 -18.1598 -8.51761 -17.3113 12.7483 9.78928 -7.73858 9.76385 -12.6065 TIMING: 6827000 CPU: 17984.3, 0.00260245/step Wall: 17984.3, 0.00260245/step, 2.29377 hours remaining, 207.703125 MB of memory in use. ENERGY: 6827000 606.0210 1802.6305 1678.4361 103.8679 -211912.6493 17908.3797 0.0000 0.0000 34444.2686 -155369.0454 298.7186 -189813.3141 -155268.5075 299.8032 -77.9291 -49.5115 560038.8005 2.6053 2.5901 PRESSURE: 6828000 43.6836 -3.46263 -74.4108 -3.4619 98.9688 183.353 -74.4101 183.354 171.903 GPRESSURE: 6828000 66.9408 -39.2797 -78.1098 6.31745 142.018 186.735 -78.7297 210.642 220.866 PRESSAVG: 6828000 -4.81962 21.4473 3.49032 21.4473 15.1118 15.69 3.49031 15.69 -11.5586 GPRESSAVG: 6828000 -4.60298 22.0513 3.57421 20.9215 15.1666 15.1861 3.97941 15.6784 -11.5833 TIMING: 6828000 CPU: 17986.9, 0.00262717/step Wall: 17986.9, 0.00262717/step, 2.31483 hours remaining, 207.703125 MB of memory in use. ENERGY: 6828000 611.3592 1846.6655 1688.6519 106.1135 -212555.2624 18389.0471 0.0000 0.0000 34434.6116 -155478.8137 298.6348 -189913.4253 -155385.0795 299.6510 104.8517 143.2751 560454.0874 -0.4222 -0.3399 LDB: ============= START OF LOAD BALANCING ============== 17990.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 17990.8 LDB: =============== DONE WITH MIGRATION ================ 17990.8 LDB: ============= START OF LOAD BALANCING ============== 17991.1 LDB: Largest compute 5795 load 0.019802 is 16.5% of average load 0.119662 LDB: Average compute 0.001340 is 1.1% of average load 0.119662 LDB: TIME 17991.1 LOAD: AVG 0.119662 MAX 0.163345 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.645 MB LDB: TIME 17991.1 LOAD: AVG 0.119662 MAX 0.163345 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.668 MB LDB: TIME 17991.1 LOAD: AVG 0.119662 MAX 0.163345 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.668 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 17991.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17991.1 PRESSURE: 6829000 145.634 -80.9711 -50.2668 -80.971 239.924 115.941 -50.2672 115.941 61.5763 GPRESSURE: 6829000 172.95 -124.137 -18.7262 -94.0393 303.056 129.354 3.20145 136.701 88.2653 PRESSAVG: 6829000 10.519 -15.2028 -15.0021 -15.2028 30.1418 -7.35695 -15.0021 -7.35693 -26.9117 GPRESSAVG: 6829000 10.4732 -15.7921 -14.726 -14.6541 30.116 -7.20314 -15.602 -7.10494 -26.7192 TIMING: 6829000 CPU: 17989.5, 0.00259404/step Wall: 17989.5, 0.00259404/step, 2.28492 hours remaining, 210.128906 MB of memory in use. ENERGY: 6829000 592.8323 1760.5348 1675.5871 107.6624 -212813.5158 18523.7315 0.0000 0.0000 34424.0630 -155729.1047 298.5433 -190153.1677 -155638.7361 298.3117 149.0448 188.0902 560754.4751 4.5830 4.6233 PRESSURE: 6830000 30.4525 -8.96764 68.1372 -8.96824 96.625 41.6857 68.1364 41.6851 -138.777 GPRESSURE: 6830000 79.9243 -15.042 37.646 -49.2988 99.9598 84.7286 159.314 -70.066 -98.0201 PRESSAVG: 6830000 -1.25047 -2.15838 1.64871 -2.15835 2.15421 -3.11219 1.64872 -3.11218 -1.22001 GPRESSAVG: 6830000 -1.13918 -2.39212 1.34855 -2.21861 2.30686 -3.42783 2.49775 -3.37716 -1.32273 TIMING: 6830000 CPU: 17992.1, 0.00259838/step Wall: 17992.1, 0.00259838/step, 2.28802 hours remaining, 210.128906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6830000 616.4280 1798.1577 1719.0498 109.0608 -212197.3815 18309.8320 0.0000 0.0000 34358.5773 -155286.2759 297.9754 -189644.8532 -155190.1620 298.8927 -3.8998 27.2880 561107.7984 -0.1054 -0.0517 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6830000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6830000 WRITING COORDINATES TO RESTART FILE AT STEP 6830000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6830000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6831000 104.992 29.0815 -128.898 29.0817 -177.29 60.0622 -128.898 60.0639 -169.358 GPRESSURE: 6831000 64.0668 -5.62046 -135.129 46.4138 -90.3702 108.179 -58.4337 -47.2548 -104.256 PRESSAVG: 6831000 17.2738 8.26555 1.64559 8.26555 -8.00819 -24.6436 1.64562 -24.6436 21.3522 GPRESSAVG: 6831000 17.093 8.03111 1.67134 8.37852 -7.75481 -24.2699 1.06451 -24.5955 21.4954 TIMING: 6831000 CPU: 17995.2, 0.00311974/step Wall: 17995.2, 0.00311974/step, 2.74624 hours remaining, 210.128906 MB of memory in use. ENERGY: 6831000 619.7260 1803.0797 1695.0677 109.0403 -212015.5447 18047.2991 0.0000 0.0000 34368.0839 -155373.2480 298.0578 -189741.3319 -155273.2254 299.8347 -80.5520 -43.5197 561164.3763 10.2060 10.2778 PRESSURE: 6832000 83.7772 -113.702 -109.538 -113.702 -97.0684 31.3088 -109.538 31.3087 90.409 GPRESSURE: 6832000 110.74 -119.043 15.1185 -78.8228 -20.1582 -26.5532 -199.031 24.3277 83.9344 PRESSAVG: 6832000 -7.88239 29.8599 -8.16532 29.8599 -15.0445 -22.9061 -8.16534 -22.9061 24.6832 GPRESSAVG: 6832000 -7.80916 29.9599 -8.50462 29.7628 -14.9512 -22.9898 -8.24031 -22.9798 24.4889 TIMING: 6832000 CPU: 17997.8, 0.00258374/step Wall: 17997.8, 0.00258374/step, 2.27369 hours remaining, 210.128906 MB of memory in use. ENERGY: 6832000 557.3026 1833.5237 1681.1853 99.7107 -212260.4366 18154.7902 0.0000 0.0000 34557.2964 -155376.6277 299.6988 -189933.9241 -155281.9001 299.3471 25.7059 58.1721 560952.0693 0.5854 0.5762 LDB: ============= START OF LOAD BALANCING ============== 18001.7 LDB: ============== END OF LOAD BALANCING =============== 18001.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18001.7 LDB: ============= START OF LOAD BALANCING ============== 18002 LDB: Largest compute 5785 load 0.019684 is 16.4% of average load 0.119722 LDB: Average compute 0.001341 is 1.1% of average load 0.119722 LDB: TIME 18002 LOAD: AVG 0.119722 MAX 0.163127 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.887 MB LDB: TIME 18002 LOAD: AVG 0.119722 MAX 0.163127 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.09 MB LDB: TIME 18002 LOAD: AVG 0.119722 MAX 0.163127 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.09 MB LDB: ============== END OF LOAD BALANCING =============== 18002 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18002 PRESSURE: 6833000 -197.864 5.72319 9.59777 5.72302 71.2719 123.711 9.59837 123.711 -48.6462 GPRESSURE: 6833000 -176.957 72.2762 19.3023 -68.2716 77.2358 91.8355 26.3376 132.901 19.9998 PRESSAVG: 6833000 -6.58009 16.4957 11.8366 16.4957 17.9964 -41.0931 11.8366 -41.0931 -0.965874 GPRESSAVG: 6833000 -6.77901 16.6039 11.8132 16.1928 18.1868 -41.2446 12.2029 -40.806 -0.789558 TIMING: 6833000 CPU: 18000.4, 0.00263064/step Wall: 18000.4, 0.00263064/step, 2.31423 hours remaining, 208.375000 MB of memory in use. ENERGY: 6833000 618.7871 1787.4871 1679.7350 108.6798 -212874.4584 18374.2191 0.0000 0.0000 34611.0118 -155694.5386 300.1646 -190305.5503 -155606.5448 299.0216 -58.4126 -26.5737 563676.3888 3.4835 3.5394 PRESSURE: 6834000 -136.571 29.9911 -224.259 29.9907 -50.2391 -125.475 -224.259 -125.474 -63.1674 GPRESSURE: 6834000 -125.011 156.178 -170.823 -19.4819 -19.8493 -62.6466 -188.75 -119.581 -8.49742 PRESSAVG: 6834000 -52.2193 5.78305 3.30366 5.78305 43.812 -4.40796 3.30367 -4.40793 5.38826 GPRESSAVG: 6834000 -52.3894 6.0896 3.79467 5.57134 43.7836 -4.30543 2.69614 -4.31682 5.62657 TIMING: 6834000 CPU: 18003.1, 0.00265696/step Wall: 18003.1, 0.00265696/step, 2.33665 hours remaining, 208.375000 MB of memory in use. ENERGY: 6834000 627.7178 1813.1125 1670.7953 95.2424 -212096.6871 18014.1028 0.0000 0.0000 34465.5688 -155410.1476 298.9033 -189875.7164 -155315.8552 298.7946 -83.3258 -51.1192 562587.8059 -1.0064 -0.9931 PRESSURE: 6835000 -97.0897 -272.584 27.7188 -272.583 -34.6298 121.101 27.7186 121.099 0.0948738 GPRESSURE: 6835000 -27.229 -231.948 56.1858 -240.558 -3.95722 158.416 18.4107 52.3308 2.41214 PRESSAVG: 6835000 -0.620663 12.4897 -6.20194 12.4896 -19.8301 -17.9005 -6.20196 -17.9006 20.3293 GPRESSAVG: 6835000 -0.323071 12.4707 -6.17425 12.8071 -20.2652 -18.2484 -5.75806 -17.7307 20.3856 TIMING: 6835000 CPU: 18005.7, 0.00260258/step Wall: 18005.7, 0.00260258/step, 2.28811 hours remaining, 208.578125 MB of memory in use. ENERGY: 6835000 611.3396 1726.4546 1671.5902 93.3721 -212095.3765 18164.2769 0.0000 0.0000 34339.3495 -155488.9937 297.8086 -189828.3431 -155390.0538 298.8191 -43.8749 -9.5913 561002.0637 -0.0405 -0.0676 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6835000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6835000 WRITING COORDINATES TO RESTART FILE AT STEP 6835000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6835000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6836000 34.3983 -189.144 25.2132 -189.142 0.0888108 57.5641 25.2126 57.5644 17.12 GPRESSURE: 6836000 94.4584 -156.646 64.2196 -139.128 23.0536 19.8028 44.0877 47.5938 34.3834 PRESSAVG: 6836000 -26.0882 4.26073 14.0965 4.26075 -7.43531 -2.44778 14.0965 -2.44783 16.313 GPRESSAVG: 6836000 -26.1609 3.90305 14.0329 4.34415 -7.12318 -2.44872 13.9754 -3.14841 16.2956 TIMING: 6836000 CPU: 18008.4, 0.00265286/step Wall: 18008.4, 0.00265286/step, 2.33157 hours remaining, 208.703125 MB of memory in use. ENERGY: 6836000 581.4101 1822.6485 1687.8736 101.1543 -212017.1788 18160.4517 0.0000 0.0000 34755.1832 -154908.4573 301.4150 -189663.6405 -154822.3398 299.8135 17.2024 50.6318 561056.0442 -5.7368 -5.6628 LDB: ============= START OF LOAD BALANCING ============== 18012.3 LDB: ============== END OF LOAD BALANCING =============== 18012.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18012.3 LDB: ============= START OF LOAD BALANCING ============== 18012.5 LDB: Largest compute 5785 load 0.020216 is 16.9% of average load 0.119658 LDB: Average compute 0.001345 is 1.1% of average load 0.119658 LDB: TIME 18012.5 LOAD: AVG 0.119658 MAX 0.163629 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.559 MB LDB: TIME 18012.5 LOAD: AVG 0.119658 MAX 0.163629 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.559 MB LDB: TIME 18012.5 LOAD: AVG 0.119658 MAX 0.163629 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.559 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18012.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18012.6 PRESSURE: 6837000 -194.534 -51.767 -100.73 -51.7663 94.7687 -105.486 -100.731 -105.486 -182.944 GPRESSURE: 6837000 -234.447 75.4176 -129.774 -106.536 158.314 -41.9888 -41.6609 -139.378 -112.9 PRESSAVG: 6837000 0.70427 28.2442 -4.73566 28.2442 -28.119 -31.1771 -4.7357 -31.177 21.2957 GPRESSAVG: 6837000 0.744976 28.2172 -4.2942 28.1335 -28.0624 -31.0727 -4.88059 -30.6813 21.2255 TIMING: 6837000 CPU: 18010.9, 0.0025929/step Wall: 18010.9, 0.0025929/step, 2.27815 hours remaining, 208.433594 MB of memory in use. ENERGY: 6837000 631.2588 1789.0610 1704.6608 90.6701 -212113.0651 18189.2658 0.0000 0.0000 34585.8234 -155122.3253 299.9462 -189708.1487 -155024.7386 300.5476 -94.2364 -63.0110 562098.6392 -2.0397 -2.0306 PRESSURE: 6838000 -186.195 93.5883 59.5802 93.5868 -30.305 49.0712 59.58 49.0713 252.031 GPRESSURE: 6838000 -125.533 90.5779 10.2455 90.4359 -33.7579 83.387 36.7635 29.7398 289.05 PRESSAVG: 6838000 4.66707 -23.053 -14.0779 -23.053 -17.9705 13.5106 -14.0778 13.5107 25.7578 GPRESSAVG: 6838000 4.75475 -22.9252 -14.8121 -23.1414 -18.013 13.7171 -13.6204 13.2022 25.7919 TIMING: 6838000 CPU: 18013.6, 0.00263303/step Wall: 18013.6, 0.00263303/step, 2.31268 hours remaining, 208.636719 MB of memory in use. ENERGY: 6838000 613.8141 1842.5830 1666.1520 97.2098 -212445.7976 18380.6125 0.0000 0.0000 34432.4311 -155412.9951 298.6159 -189845.4262 -155326.2150 299.4568 11.8435 43.2530 561766.7670 4.1515 4.1779 PRESSURE: 6839000 -64.7513 -45.3153 52.1292 -45.3155 -23.5869 -84.7051 52.1294 -84.7046 -112.898 GPRESSURE: 6839000 -30.7729 -68.186 39.5535 14.4469 -9.24358 -55.8921 89.0989 -82.6799 -71.3289 PRESSAVG: 6839000 12.5778 6.83797 4.89022 6.83795 6.99906 4.68737 4.89022 4.68739 -9.78384 GPRESSAVG: 6839000 12.299 6.29609 5.44412 7.47701 7.22886 4.92004 4.53509 4.70905 -9.83136 TIMING: 6839000 CPU: 18016.2, 0.00257843/step Wall: 18016.2, 0.00257843/step, 2.264 hours remaining, 208.636719 MB of memory in use. ENERGY: 6839000 589.5680 1778.1415 1684.7412 104.4760 -212189.7997 18075.7088 0.0000 0.0000 34444.2999 -155512.8644 298.7188 -189957.1642 -155423.5662 298.7101 -67.0786 -37.1151 562219.1102 3.2643 3.2322 PRESSURE: 6840000 -205.894 -11.0217 23.4869 -11.0207 -259.797 -58.9983 23.4862 -58.9976 -8.46947 GPRESSURE: 6840000 -219.071 7.76619 56.7998 -6.93475 -195.704 -12.9946 -88.7704 -41.5148 51.4391 PRESSAVG: 6840000 -13.6095 2.21418 10.6911 2.2142 -10.2503 -5.44785 10.6911 -5.44784 13.9309 GPRESSAVG: 6840000 -13.3444 2.37313 10.5924 1.74001 -10.6456 -5.51367 10.7733 -5.8012 14.0274 TIMING: 6840000 CPU: 18018.7, 0.00258742/step Wall: 18018.7, 0.00258742/step, 2.27118 hours remaining, 208.636719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6840000 602.9835 1777.8336 1684.8123 105.1202 -211711.0800 17898.0605 0.0000 0.0000 34451.3802 -155190.8897 298.7802 -189642.2699 -155092.1117 298.8183 -158.0534 -121.1121 561778.9840 -3.3096 -3.3209 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6840000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6840000 WRITING COORDINATES TO RESTART FILE AT STEP 6840000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6840000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 18022.8 LDB: ============== END OF LOAD BALANCING =============== 18022.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18022.8 LDB: ============= START OF LOAD BALANCING ============== 18023.1 LDB: Largest compute 5795 load 0.020483 is 17.1% of average load 0.119690 LDB: Average compute 0.001347 is 1.1% of average load 0.119690 LDB: TIME 18023.1 LOAD: AVG 0.11969 MAX 0.16066 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.559 MB LDB: TIME 18023.1 LOAD: AVG 0.11969 MAX 0.16066 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.766 MB LDB: TIME 18023.1 LOAD: AVG 0.11969 MAX 0.16066 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.766 MB LDB: ============== END OF LOAD BALANCING =============== 18023.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18023.1 PRESSURE: 6841000 -55.4401 -66.6913 64.7231 -66.6904 -5.88149 110.89 64.7242 110.89 7.86903 GPRESSURE: 6841000 16.906 -129.605 122.136 -6.66533 -0.533814 112.09 66.8508 51.925 38.887 PRESSAVG: 6841000 -5.62599 -15.4682 -16.2932 -15.4682 -12.1581 8.33696 -16.2932 8.33695 18.7875 GPRESSAVG: 6841000 -5.77551 -15.3889 -16.8311 -14.9653 -12.0384 8.41905 -16.3058 8.51592 18.8706 TIMING: 6841000 CPU: 18021.5, 0.00270801/step Wall: 18021.5, 0.00270801/step, 2.37628 hours remaining, 208.347656 MB of memory in use. ENERGY: 6841000 608.7651 1758.0578 1719.3070 100.5786 -212982.6335 18530.7414 0.0000 0.0000 34495.7039 -155769.4797 299.1646 -190265.1836 -155677.2236 298.5877 -17.8175 18.4197 561118.3019 0.3345 0.3522 PRESSURE: 6842000 170.467 -9.29134 22.2343 -9.29074 -31.947 126.733 22.2334 126.735 119.35 GPRESSURE: 6842000 183.353 55.8582 -6.35449 -41.382 25.9262 91.0819 68.0575 168.88 147.942 PRESSAVG: 6842000 11.9501 8.02795 -27.2968 8.02795 -9.57892 12.3834 -27.2967 12.3835 -11.1864 GPRESSAVG: 6842000 12.1155 8.58269 -27.161 7.92971 -9.62828 12.7612 -27.3612 12.3694 -11.2766 TIMING: 6842000 CPU: 18024, 0.00257802/step Wall: 18024, 0.00257802/step, 2.26149 hours remaining, 208.531250 MB of memory in use. ENERGY: 6842000 577.4382 1814.6354 1683.8676 99.7447 -212546.5407 18350.6449 0.0000 0.0000 34184.4249 -155835.7851 296.4651 -190020.2099 -155746.4357 297.5104 85.9567 119.0737 560302.6164 -2.9384 -2.9298 PRESSURE: 6843000 206.267 -8.6812 17.0598 -8.68179 -178.909 -49.6421 17.0606 -49.6418 -68.3301 GPRESSURE: 6843000 241.55 49.4228 33.8713 58.2348 -99.7729 -7.21394 3.36213 -63.8237 -83.2987 PRESSAVG: 6843000 41.9793 5.27495 21.6301 5.27493 -2.25977 -15.9939 21.6301 -15.994 -38.1853 GPRESSAVG: 6843000 42.1176 5.1195 22.1683 5.26132 -2.48948 -15.749 21.6106 -15.9519 -38.0159 TIMING: 6843000 CPU: 18026.6, 0.00257171/step Wall: 18026.6, 0.00257171/step, 2.25525 hours remaining, 208.531250 MB of memory in use. ENERGY: 6843000 595.2637 1771.9215 1689.4753 96.9550 -212441.0606 18203.3297 0.0000 0.0000 34295.7181 -155788.3973 297.4303 -190084.1154 -155697.6970 297.8201 -13.6575 19.4930 562359.4477 0.5114 0.5374 PRESSURE: 6844000 -263.468 61.5455 19.5411 61.5464 -190.688 -325.074 19.5409 -325.074 -87.215 GPRESSURE: 6844000 -179.076 106.234 -49.1858 46.9419 -193.595 -313.163 64.6787 -249.329 -57.5092 PRESSAVG: 6844000 7.65283 1.04809 -19.6136 1.04809 -13.2346 -24.9295 -19.6136 -24.9294 -9.2004 GPRESSAVG: 6844000 7.63626 1.1067 -19.7976 0.955103 -13.1507 -24.9716 -19.519 -24.9126 -9.23255 TIMING: 6844000 CPU: 18029.2, 0.00257914/step Wall: 18029.2, 0.00257914/step, 2.26105 hours remaining, 208.531250 MB of memory in use. ENERGY: 6844000 608.6534 1765.0476 1712.9544 99.6427 -212482.4995 18055.9727 0.0000 0.0000 34444.0805 -155796.1483 298.7169 -190240.2288 -155706.5475 297.6246 -180.4568 -143.3931 560773.7341 -4.9274 -4.9157 LDB: ============= START OF LOAD BALANCING ============== 18033.1 LDB: ============== END OF LOAD BALANCING =============== 18033.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18033.1 LDB: ============= START OF LOAD BALANCING ============== 18033.4 LDB: Largest compute 5795 load 0.019670 is 16.4% of average load 0.119673 LDB: Average compute 0.001343 is 1.1% of average load 0.119673 LDB: TIME 18033.4 LOAD: AVG 0.119673 MAX 0.163295 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.895 MB LDB: TIME 18033.4 LOAD: AVG 0.119673 MAX 0.163295 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.914 MB LDB: TIME 18033.4 LOAD: AVG 0.119673 MAX 0.163295 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.914 MB LDB: ============== END OF LOAD BALANCING =============== 18033.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18033.4 PRESSURE: 6845000 42.3139 -91.6363 60.9996 -91.6379 -127.544 -57.1019 61.0011 -57.1 18.3023 GPRESSURE: 6845000 110.073 -14.7017 98.9192 -77.4479 -97.175 55.3708 -38.2638 -80.78 9.1204 PRESSAVG: 6845000 -16.0604 37.6969 -1.08957 37.6969 13.3022 7.62552 -1.0896 7.62553 1.47211 GPRESSAVG: 6845000 -16.1122 37.4609 -1.09086 37.8108 13.1611 7.41324 -1.34876 8.11313 1.52797 TIMING: 6845000 CPU: 18031.8, 0.00259808/step Wall: 18031.8, 0.00259808/step, 2.27693 hours remaining, 208.320312 MB of memory in use. ENERGY: 6845000 600.7431 1778.3376 1707.9237 97.4963 -212608.7914 18200.4033 0.0000 0.0000 34447.3260 -155776.5614 298.7451 -190223.8874 -155692.2790 298.1605 -22.3094 7.3394 560584.4781 -0.4287 -0.4744 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6845000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6845000 WRITING COORDINATES TO RESTART FILE AT STEP 6845000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6845000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6846000 -240.298 6.00228 -62.9475 6.00236 -169.949 335.666 -62.9463 335.665 -225.001 GPRESSURE: 6846000 -196.431 -23.2309 -75.2627 -37.0665 -141.567 293.731 -48.4533 332.893 -189.872 PRESSAVG: 6846000 24.6749 8.24844 -14.6252 8.24844 2.36018 1.58889 -14.6252 1.58894 -37.2924 GPRESSAVG: 6846000 24.7251 8.45286 -14.827 7.83534 2.47444 1.40098 -14.4766 1.07051 -37.4868 TIMING: 6846000 CPU: 18034.4, 0.00267067/step Wall: 18034.4, 0.00267067/step, 2.3398 hours remaining, 208.445312 MB of memory in use. ENERGY: 6846000 576.5319 1784.2646 1682.3015 106.6749 -212300.3320 18053.6549 0.0000 0.0000 34557.7022 -155539.2019 299.7023 -190096.9041 -155441.4692 298.6620 -211.7494 -175.9567 561796.0804 -3.4191 -3.4291 PRESSURE: 6847000 -72.7362 -112.424 54.2882 -112.424 -260.615 -59.4051 54.2874 -59.4043 -349.219 GPRESSURE: 6847000 -44.28 -116.437 -8.99524 -96.2212 -262.439 -96.6151 127.605 -43.7771 -276.993 PRESSAVG: 6847000 -1.41482 8.66394 -35.5254 8.66394 11.3052 11.375 -35.5254 11.3749 -1.53844 GPRESSAVG: 6847000 -1.64399 8.57887 -35.7509 9.35409 10.9999 11.8268 -35.5665 11.7402 -1.19034 TIMING: 6847000 CPU: 18037, 0.00258839/step Wall: 18037, 0.00258839/step, 2.26699 hours remaining, 208.445312 MB of memory in use. ENERGY: 6847000 587.0997 1809.6664 1716.9530 98.4307 -211983.1825 18041.4681 0.0000 0.0000 34473.0625 -155256.5020 298.9683 -189729.5645 -155157.4848 299.3620 -227.5232 -194.5705 564449.9405 2.7840 2.7219 PRESSURE: 6848000 -68.6917 77.6933 20.2319 77.6936 -49.2767 125.288 20.232 125.287 -261.431 GPRESSURE: 6848000 -48.403 -9.89754 58.7582 94.0603 -14.5262 116.282 -2.2363 149.798 -220.336 PRESSAVG: 6848000 -13.0823 3.78875 21.8161 3.78881 11.2839 35.7734 21.8161 35.7733 3.28779 GPRESSAVG: 6848000 -13.0065 4.04527 22.1776 3.20921 11.4188 35.1244 22.0082 35.505 2.79562 TIMING: 6848000 CPU: 18039.7, 0.00261885/step Wall: 18039.7, 0.00261885/step, 2.29295 hours remaining, 208.445312 MB of memory in use. ENERGY: 6848000 627.6813 1789.9781 1707.1944 98.3118 -212038.9872 18048.3364 0.0000 0.0000 34416.0592 -155351.4261 298.4739 -189767.4852 -155263.0534 299.6765 -126.4666 -94.4218 562442.4548 0.4965 0.4026 LDB: ============= START OF LOAD BALANCING ============== 18043.6 LDB: ============== END OF LOAD BALANCING =============== 18043.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18043.6 LDB: ============= START OF LOAD BALANCING ============== 18043.8 LDB: Largest compute 5795 load 0.019624 is 16.4% of average load 0.119672 LDB: Average compute 0.001336 is 1.1% of average load 0.119672 LDB: TIME 18043.8 LOAD: AVG 0.119672 MAX 0.1623 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.922 MB LDB: TIME 18043.8 LOAD: AVG 0.119672 MAX 0.1623 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.926 MB LDB: TIME 18043.8 LOAD: AVG 0.119672 MAX 0.1623 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.926 MB LDB: ============== END OF LOAD BALANCING =============== 18043.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18043.9 PRESSURE: 6849000 67.8033 -80.2537 215.102 -80.2532 101.921 -98.2071 215.101 -98.2054 136.631 GPRESSURE: 6849000 116.049 -160.381 215.19 -66.3132 65.3232 -139.1 173.119 -53.1003 222.92 PRESSAVG: 6849000 -31.9332 -9.41411 -2.0295 -9.41412 34.3564 3.59529 -2.02949 3.59529 3.36852 GPRESSAVG: 6849000 -32.2133 -9.70687 -2.46833 -8.93206 34.4093 3.78348 -2.57274 3.48992 3.61634 TIMING: 6849000 CPU: 18042.2, 0.00258785/step Wall: 18042.2, 0.00258785/step, 2.26508 hours remaining, 207.046875 MB of memory in use. ENERGY: 6849000 611.1404 1836.6367 1720.2372 100.4845 -212515.2575 18424.7550 0.0000 0.0000 34455.5084 -155366.4953 298.8160 -189822.0037 -155280.2661 299.4252 102.1185 134.7639 560181.6557 1.9306 1.9374 PRESSURE: 6850000 102.229 114.003 43.3661 114.003 -129.943 78.2509 43.366 78.2512 27.4597 GPRESSURE: 6850000 176.645 80.0957 14.1244 84.0591 -83.0223 106.344 -26.2207 6.70801 -6.51876 PRESSAVG: 6850000 20.3046 -16.9048 12.1443 -16.9048 47.5059 34.0361 12.1443 34.036 -42.1575 GPRESSAVG: 6850000 20.2726 -17.4441 12.3802 -16.9658 47.4775 34.1502 12.4209 33.9361 -42.257 TIMING: 6850000 CPU: 18044.8, 0.00257655/step Wall: 18044.8, 0.00257655/step, 2.25448 hours remaining, 207.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6850000 605.7982 1789.5109 1715.5621 98.0684 -212654.6171 18332.3682 0.0000 0.0000 34677.5450 -155435.7644 300.7417 -190113.3093 -155339.4650 299.1896 -0.0846 29.0345 560325.6322 8.5510 8.4977 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6850000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6850000 WRITING COORDINATES TO RESTART FILE AT STEP 6850000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6850000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6851000 180.955 -21.8456 30.9344 -21.8447 87.5639 -31.4595 30.9345 -31.4589 -168.308 GPRESSURE: 6851000 158.296 -23.4055 20.9509 -9.80697 141.872 -75.621 55.4586 40.9734 -97.1605 PRESSAVG: 6851000 -8.8573 -8.53157 1.31204 -8.53158 5.45211 -3.75254 1.31206 -3.75259 -2.76529 GPRESSAVG: 6851000 -9.06837 -7.93793 1.72175 -9.25877 5.64639 -4.17299 1.36983 -3.3185 -2.63968 TIMING: 6851000 CPU: 18047.4, 0.00261894/step Wall: 18047.4, 0.00261894/step, 2.29084 hours remaining, 207.269531 MB of memory in use. ENERGY: 6851000 630.9358 1792.1211 1712.8113 109.9260 -212853.2432 18410.6305 0.0000 0.0000 34480.0616 -155716.7571 299.0290 -190196.8187 -155614.2261 298.7966 33.4037 67.6691 558436.8107 -2.0568 -2.0206 PRESSURE: 6852000 102.096 117.138 -83.3301 117.138 -268.688 -93.1353 -83.3288 -93.1359 201.969 GPRESSURE: 6852000 82.3642 105.314 -107.535 107.152 -161.171 -8.62839 -89.1166 -111.809 224.808 PRESSAVG: 6852000 -10.5402 7.98522 4.62575 7.98518 37.6726 4.10411 4.62572 4.10405 -26.5453 GPRESSAVG: 6852000 -10.4639 7.68532 4.33243 8.53994 37.3905 3.95998 4.69593 3.64884 -26.4911 TIMING: 6852000 CPU: 18050, 0.00258171/step Wall: 18050, 0.00258171/step, 2.25756 hours remaining, 207.269531 MB of memory in use. ENERGY: 6852000 622.9101 1756.7006 1722.2354 101.3247 -212654.3494 18478.2465 0.0000 0.0000 34528.9512 -155443.9809 299.4530 -189972.9321 -155357.6076 299.1935 11.7923 48.6671 562683.2373 0.1957 0.1452 LDB: ============= START OF LOAD BALANCING ============== 18054 LDB: ============== END OF LOAD BALANCING =============== 18054 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18054 LDB: ============= START OF LOAD BALANCING ============== 18054.2 LDB: Largest compute 5795 load 0.020426 is 17.1% of average load 0.119737 LDB: Average compute 0.001346 is 1.1% of average load 0.119737 LDB: TIME 18054.2 LOAD: AVG 0.119737 MAX 0.161379 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.098 MB LDB: TIME 18054.2 LOAD: AVG 0.119737 MAX 0.161379 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.098 MB LDB: TIME 18054.2 LOAD: AVG 0.119737 MAX 0.161379 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.098 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18054.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18054.2 PRESSURE: 6853000 -155.326 -164.755 150.4 -164.756 -362.407 78.9621 150.4 78.9619 -145.337 GPRESSURE: 6853000 -134.704 -109.579 167.611 -119.253 -270.338 98.3712 85.6766 26.3078 -144.161 PRESSAVG: 6853000 15.1242 -16.9089 13.2753 -16.9089 -40.4182 -2.25852 13.2753 -2.25855 34.9984 GPRESSAVG: 6853000 14.863 -16.4565 13.2648 -17.4908 -40.2231 -2.00657 12.6951 -2.3744 35.2171 TIMING: 6853000 CPU: 18052.6, 0.00260148/step Wall: 18052.6, 0.00260148/step, 2.27413 hours remaining, 208.007812 MB of memory in use. ENERGY: 6853000 613.5425 1809.7790 1720.3286 108.3881 -211824.7414 17948.9761 0.0000 0.0000 34419.7007 -155204.0265 298.5055 -189623.7271 -155111.1311 299.5145 -221.0234 -183.0678 562198.1376 3.2348 3.2857 PRESSURE: 6854000 128.541 -38.6567 29.0118 -38.6567 372.255 255.137 29.0128 255.136 38.6438 GPRESSURE: 6854000 155.403 -42.4797 41.1842 -7.11304 344.688 178.147 58.1455 198.42 133.418 PRESSAVG: 6854000 4.19108 -12.4916 -5.70199 -12.4916 -24.7077 -19.6422 -5.70199 -19.6421 28.1828 GPRESSAVG: 6854000 4.27755 -13.0179 -5.9676 -12.2524 -24.4904 -19.2706 -5.39384 -19.6835 27.8073 TIMING: 6854000 CPU: 18055.3, 0.00264855/step Wall: 18055.3, 0.00264855/step, 2.31454 hours remaining, 208.007812 MB of memory in use. ENERGY: 6854000 588.4845 1837.3770 1691.9163 94.4750 -212543.7998 18614.0878 0.0000 0.0000 34414.8661 -155302.5930 298.4636 -189717.4592 -155215.9883 299.6428 179.8134 211.1698 561319.2434 2.5554 2.5315 PRESSURE: 6855000 219.45 -141.077 2.89097 -141.078 91.6568 -103.163 2.89045 -103.162 -134.906 GPRESSURE: 6855000 255.642 -123.238 25.2244 -118.931 168.934 -77.5167 -18.31 -105.653 -148.712 PRESSAVG: 6855000 26.209 17.2799 -28.9964 17.2799 7.27515 -16.4192 -28.9964 -16.4192 -24.6806 GPRESSAVG: 6855000 25.8694 17.6954 -28.4082 17.3739 7.2634 -16.2931 -29.5052 -16.3795 -24.6297 TIMING: 6855000 CPU: 18057.9, 0.00261245/step Wall: 18057.9, 0.00261245/step, 2.28226 hours remaining, 208.007812 MB of memory in use. ENERGY: 6855000 608.6312 1748.3278 1727.4333 104.5190 -212514.0823 18383.0777 0.0000 0.0000 34210.3504 -155731.7429 296.6899 -189942.0933 -155633.6311 298.4100 58.7337 91.9548 560507.0074 2.9345 2.8344 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6855000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6855000 WRITING COORDINATES TO RESTART FILE AT STEP 6855000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6855000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6856000 -119.195 -125.228 -84.2862 -125.228 134.493 -91.9801 -84.2868 -91.9802 -110.775 GPRESSURE: 6856000 -48.149 -168.184 -102.488 -124.506 161.108 -13.9619 18.496 -10.5448 -111.871 PRESSAVG: 6856000 -26.5691 -21.8176 3.09984 -21.8177 36.8404 -19.912 3.09981 -19.912 -4.26959 GPRESSAVG: 6856000 -26.2614 -21.9208 2.43313 -21.9134 36.6296 -19.5662 3.75327 -20.1857 -4.28472 TIMING: 6856000 CPU: 18060.5, 0.00259714/step Wall: 18060.5, 0.00259714/step, 2.26817 hours remaining, 208.007812 MB of memory in use. ENERGY: 6856000 572.1559 1786.8895 1731.2970 108.0426 -212489.9341 18208.7938 0.0000 0.0000 34516.7933 -155565.9619 299.3475 -190082.7553 -155474.4918 298.2507 -31.8257 0.3626 560438.6506 2.0006 2.0278 LDB: ============= START OF LOAD BALANCING ============== 18064.4 LDB: ============== END OF LOAD BALANCING =============== 18064.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18064.4 LDB: ============= START OF LOAD BALANCING ============== 18064.7 LDB: Largest compute 5795 load 0.019749 is 16.5% of average load 0.119586 LDB: Average compute 0.001343 is 1.1% of average load 0.119586 LDB: TIME 18064.7 LOAD: AVG 0.119586 MAX 0.162363 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.102 MB LDB: TIME 18064.7 LOAD: AVG 0.119586 MAX 0.162363 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.102 MB LDB: TIME 18064.7 LOAD: AVG 0.119586 MAX 0.162363 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.102 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18064.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18064.7 PRESSURE: 6857000 -122.678 31.237 7.77631 31.2374 -33.5117 119.524 7.77751 119.525 17.2273 GPRESSURE: 6857000 -111.98 30.7422 35.1295 26.9834 -32.7485 117.624 5.44228 86.9778 97.789 PRESSAVG: 6857000 10.4542 -11.0884 12.9734 -11.0884 -16.4661 -4.23647 12.9734 -4.23648 32.9919 GPRESSAVG: 6857000 10.4526 -11.1801 13.0511 -10.8892 -16.2484 -4.402 12.441 -4.11842 32.5875 TIMING: 6857000 CPU: 18063.1, 0.0026146/step Wall: 18063.1, 0.0026146/step, 2.2827 hours remaining, 207.898438 MB of memory in use. ENERGY: 6857000 598.4446 1768.6067 1721.9269 114.9457 -212370.2395 18220.2992 0.0000 0.0000 34351.8364 -155594.1800 297.9169 -189946.0163 -155490.2208 299.3338 -46.3209 -15.6465 561682.6273 8.9933 8.9306 PRESSURE: 6858000 32.3192 -63.8739 -13.8183 -63.8737 -84.1 -16.8127 -13.8192 -16.8123 -178.942 GPRESSURE: 6858000 43.1745 -48.0522 24.8159 -41.3984 -90.9694 4.82047 -5.98902 -27.1867 -104.629 PRESSAVG: 6858000 -20.886 8.89674 -8.58399 8.89678 2.34129 11.3196 -8.58398 11.3196 24.5346 GPRESSAVG: 6858000 -20.9518 9.04811 -8.91204 8.77082 2.1927 11.5548 -8.03449 11.3989 24.5363 TIMING: 6858000 CPU: 18065.7, 0.00258237/step Wall: 18065.7, 0.00258237/step, 2.25384 hours remaining, 208.113281 MB of memory in use. ENERGY: 6858000 593.0997 1774.2595 1704.8553 108.6063 -212200.1987 18148.8913 0.0000 0.0000 34272.9505 -155597.5361 297.2328 -189870.4866 -155503.3904 298.5944 -76.9077 -50.8079 562039.4943 1.9966 1.9257 PRESSURE: 6859000 -200.541 0.394394 -80.6261 0.39388 -325.793 -9.74726 -80.6264 -9.74635 -131.484 GPRESSURE: 6859000 -151.737 3.54521 -81.1721 -17.4668 -249.069 -66.9978 -81.4526 61.3357 -149.117 PRESSAVG: 6859000 -28.1421 13.067 7.86028 13.067 16.5014 11.6865 7.8603 11.6865 22.3411 GPRESSAVG: 6859000 -28.0923 13.0531 7.66442 12.9266 16.2425 11.3259 8.20668 11.9003 22.4877 TIMING: 6859000 CPU: 18068.3, 0.00259046/step Wall: 18068.3, 0.00259046/step, 2.26017 hours remaining, 208.113281 MB of memory in use. ENERGY: 6859000 593.9853 1781.3214 1714.5506 107.0845 -212095.2338 17845.9178 0.0000 0.0000 34656.9227 -155395.4513 300.5628 -190052.3741 -155307.4503 299.0551 -219.2725 -183.3077 562185.7440 3.5668 3.5459 PRESSURE: 6860000 -189.937 7.70312 56.5335 7.70374 130.656 -64.26 56.5348 -64.2597 -66.933 GPRESSURE: 6860000 -120.947 1.94852 38.8835 54.1574 172.013 -4.27455 29.3305 -74.4575 -87.8683 PRESSAVG: 6860000 39.8847 -4.90571 11.7767 -4.9057 -16.3793 -14.4185 11.7766 -14.4185 -16.5926 GPRESSAVG: 6860000 39.9117 -4.88282 12.4092 -4.99521 -15.93 -14.2117 11.1357 -14.5091 -16.8409 TIMING: 6860000 CPU: 18070.9, 0.00258683/step Wall: 18070.9, 0.00258683/step, 2.25629 hours remaining, 208.113281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6860000 608.1687 1830.4826 1714.9250 117.8901 -212351.4455 18299.1668 0.0000 0.0000 34714.9072 -155065.9051 301.0657 -189780.8124 -154981.7356 299.9269 -42.0713 -12.2675 562336.0526 2.3043 2.3803 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6860000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6860000 WRITING COORDINATES TO RESTART FILE AT STEP 6860000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6860000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 18074.8 LDB: ============== END OF LOAD BALANCING =============== 18074.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18074.8 LDB: ============= START OF LOAD BALANCING ============== 18075.1 LDB: Largest compute 5785 load 0.020041 is 16.8% of average load 0.119629 LDB: Average compute 0.001339 is 1.1% of average load 0.119629 LDB: TIME 18075.1 LOAD: AVG 0.119629 MAX 0.162263 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.957 MB LDB: TIME 18075.1 LOAD: AVG 0.119629 MAX 0.162263 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.16 MB LDB: TIME 18075.1 LOAD: AVG 0.119629 MAX 0.162263 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.16 MB LDB: ============== END OF LOAD BALANCING =============== 18075.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18075.1 PRESSURE: 6861000 -338.442 138.88 -112.449 138.879 -306.044 16.18 -112.448 16.1819 -298.792 GPRESSURE: 6861000 -261.379 240.473 -184.471 47.5379 -304.323 12.5767 28.7639 -14.5963 -271.198 PRESSAVG: 6861000 -1.42906 11.5049 -13.3831 11.5049 -19.3303 -6.388 -13.3832 -6.38802 25.3653 GPRESSAVG: 6861000 -1.52643 11.1401 -13.3306 11.7117 -19.7053 -6.45597 -13.1077 -6.35666 25.7821 TIMING: 6861000 CPU: 18073.5, 0.00263491/step Wall: 18073.5, 0.00263491/step, 2.2975 hours remaining, 208.550781 MB of memory in use. ENERGY: 6861000 623.5360 1824.3295 1723.2797 104.1494 -211837.3308 17979.2673 0.0000 0.0000 34558.2971 -155024.4718 299.7075 -189582.7689 -154936.4590 299.9185 -314.4256 -278.9664 564672.8740 1.5353 1.5168 PRESSURE: 6862000 -170.094 -112.785 81.4348 -112.786 -326.416 -97.5679 81.4346 -97.5684 -114.716 GPRESSURE: 6862000 -132.534 -74.9305 90.1773 -116.552 -300.489 -25.1577 51.5979 -133.032 -73.8588 PRESSAVG: 6862000 -18.09 14.0568 3.62801 14.0568 28.3583 -21.0978 3.62803 -21.0978 9.18593 GPRESSAVG: 6862000 -18.0267 14.3087 3.32013 13.7609 28.4658 -20.8418 3.52478 -21.0737 9.17814 TIMING: 6862000 CPU: 18076.1, 0.00258619/step Wall: 18076.1, 0.00258619/step, 2.2543 hours remaining, 208.621094 MB of memory in use. ENERGY: 6862000 627.6326 1834.1915 1711.0977 97.9966 -211890.0813 17867.0214 0.0000 0.0000 34778.2122 -154973.9293 301.6147 -189752.1415 -154876.8771 300.0976 -203.7418 -168.9606 561405.4989 6.4848 6.5391 PRESSURE: 6863000 -136.53 -60.0432 -60.1387 -60.0434 204.032 -7.91995 -60.1389 -7.91811 -237.239 GPRESSURE: 6863000 -59.1742 -131.698 -72.671 -57.8109 158.835 -79.3392 -59.007 -76.3078 -166.45 PRESSAVG: 6863000 -32.1735 -6.85383 42.419 -6.85387 -1.39594 20.3267 42.419 20.3268 36.5438 GPRESSAVG: 6863000 -32.0057 -7.36657 42.42 -6.47729 -1.50252 19.8389 42.5029 20.4354 36.4315 TIMING: 6863000 CPU: 18078.7, 0.00257683/step Wall: 18078.7, 0.00257683/step, 2.24542 hours remaining, 208.621094 MB of memory in use. ENERGY: 6863000 640.0533 1799.4180 1700.4316 102.2050 -212408.6381 18293.0214 0.0000 0.0000 34452.0501 -155421.4587 298.7860 -189873.5088 -155332.6587 299.2640 -56.5789 -22.2631 561556.7626 0.9915 0.9744 PRESSURE: 6864000 -310.431 148.721 -78.2409 148.721 -126.066 -75.8848 -78.2409 -75.8856 -137.58 GPRESSURE: 6864000 -237.649 153.785 -54.1071 223.74 -183.298 -87.4604 -91.4053 -69.991 -75.8623 PRESSAVG: 6864000 -32.5186 12.6195 31.5871 12.6196 11.0085 -12.6161 31.587 -12.6161 26.1659 GPRESSAVG: 6864000 -32.76 12.5513 31.842 12.6017 11.0981 -12.4017 31.2398 -13.0346 26.1148 TIMING: 6864000 CPU: 18081.2, 0.00257804/step Wall: 18081.2, 0.00257804/step, 2.24576 hours remaining, 208.621094 MB of memory in use. ENERGY: 6864000 606.3316 1774.0539 1727.1615 91.3323 -212003.8215 18044.3371 0.0000 0.0000 34354.3050 -155406.3001 297.9383 -189760.6051 -155312.6928 299.1023 -191.3588 -165.6034 562225.9862 1.5520 1.4843 LDB: ============= START OF LOAD BALANCING ============== 18085.2 LDB: ============== END OF LOAD BALANCING =============== 18085.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18085.2 LDB: ============= START OF LOAD BALANCING ============== 18085.4 LDB: Largest compute 5795 load 0.019223 is 16.1% of average load 0.119713 LDB: Average compute 0.001335 is 1.1% of average load 0.119713 LDB: TIME 18085.4 LOAD: AVG 0.119713 MAX 0.164052 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.113 MB LDB: TIME 18085.4 LOAD: AVG 0.119713 MAX 0.164052 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.191 MB LDB: TIME 18085.4 LOAD: AVG 0.119713 MAX 0.164052 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.191 MB LDB: ============== END OF LOAD BALANCING =============== 18085.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18085.4 PRESSURE: 6865000 294.635 -198.055 86.9169 -198.055 -21.6987 -7.79488 86.9161 -7.79522 -129.58 GPRESSURE: 6865000 328.529 -278.344 75.6615 -185.685 20.6636 -44.6736 79.0373 14.2211 -101.347 PRESSAVG: 6865000 -12.1185 -13.9292 9.62564 -13.9292 2.76001 -13.3862 9.62571 -13.3863 0.273064 GPRESSAVG: 6865000 -12.2848 -13.4108 9.41532 -14.2311 2.59381 -13.1144 9.42596 -13.0316 0.497296 TIMING: 6865000 CPU: 18083.8, 0.00259217/step Wall: 18083.8, 0.00259217/step, 2.25735 hours remaining, 206.687500 MB of memory in use. ENERGY: 6865000 612.8628 1765.0436 1708.2725 93.0656 -212324.5372 18350.0599 0.0000 0.0000 34350.1769 -155445.0559 297.9025 -189795.2327 -155353.6978 299.1326 47.7855 82.6153 561086.8871 -3.0285 -3.0646 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6865000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6865000 WRITING COORDINATES TO RESTART FILE AT STEP 6865000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6865000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6866000 70.2086 -68.1884 57.6454 -68.1882 -172.849 -126.288 57.6455 -126.287 -2.35869 GPRESSURE: 6866000 86.95 -94.7554 5.85882 -23.431 -121.473 -179.23 71.2376 -66.0221 30.3254 PRESSAVG: 6866000 -10.2743 -38.6002 -4.67731 -38.6002 14.5102 7.81379 -4.6773 7.8138 -11.0612 GPRESSAVG: 6866000 -9.99592 -38.889 -4.48804 -38.6771 14.7744 7.65478 -4.75906 7.39392 -11.3721 TIMING: 6866000 CPU: 18086.8, 0.0029616/step Wall: 18086.8, 0.0029616/step, 2.57824 hours remaining, 206.738281 MB of memory in use. ENERGY: 6866000 606.5753 1825.5053 1727.3112 97.9581 -212341.1090 18207.4643 0.0000 0.0000 34293.8170 -155582.4778 297.4138 -189876.2948 -155483.7001 299.4465 -34.9997 -1.3992 563275.0367 -2.2751 -2.1979 PRESSURE: 6867000 243.752 -49.1408 61.7344 -49.1411 -143.436 109.398 61.7339 109.398 236.687 GPRESSURE: 6867000 297.1 -60.6299 84.4184 -48.9526 -106.918 59.9825 92.201 64.6 245.601 PRESSAVG: 6867000 17.8172 2.74167 -4.77678 2.74164 -14.5829 -6.62037 -4.77678 -6.62033 -7.48657 GPRESSAVG: 6867000 17.9373 2.90325 -4.69867 2.49376 -14.5753 -6.92015 -4.6862 -6.49827 -7.4191 TIMING: 6867000 CPU: 18089.4, 0.0026112/step Wall: 18089.4, 0.0026112/step, 2.27247 hours remaining, 206.738281 MB of memory in use. ENERGY: 6867000 607.5365 1810.0132 1723.0150 103.1300 -212981.5327 18499.4749 0.0000 0.0000 34483.8250 -155754.5381 299.0616 -190238.3631 -155662.5847 297.9580 112.3342 145.2607 560596.3793 -1.4174 -1.3524 PRESSURE: 6868000 -16.5414 55.8936 -21.681 55.8937 124.342 -104.95 -21.6796 -104.95 -179.663 GPRESSURE: 6868000 61.0432 81.0576 -52.9695 50.9492 118.008 -136.701 24.8666 -82.7315 -156.688 PRESSAVG: 6868000 4.76593 5.07277 20.1671 5.07276 -54.073 -5.60537 20.1671 -5.60536 26.7647 GPRESSAVG: 6868000 4.57103 4.84884 20.5194 5.44945 -53.871 -5.92329 20.2983 -5.3643 26.608 TIMING: 6868000 CPU: 18092, 0.00260252/step Wall: 18092, 0.00260252/step, 2.26419 hours remaining, 206.738281 MB of memory in use. ENERGY: 6868000 589.5285 1814.3478 1713.1498 92.4238 -212629.2595 18287.7832 0.0000 0.0000 34691.0792 -155440.9472 300.8590 -190132.0264 -155350.2318 298.2665 -23.9541 7.4544 562564.9611 -7.5141 -7.5640 LDB: ============= START OF LOAD BALANCING ============== 18095.9 LDB: ============== END OF LOAD BALANCING =============== 18095.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18095.9 LDB: ============= START OF LOAD BALANCING ============== 18096.2 LDB: Largest compute 5795 load 0.019566 is 16.4% of average load 0.119628 LDB: Average compute 0.001336 is 1.1% of average load 0.119628 LDB: TIME 18096.2 LOAD: AVG 0.119628 MAX 0.163705 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.02 MB LDB: TIME 18096.2 LOAD: AVG 0.119628 MAX 0.163705 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.168 MB LDB: TIME 18096.2 LOAD: AVG 0.119628 MAX 0.163705 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.168 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18096.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18096.2 PRESSURE: 6869000 22.3385 -109.979 -27.5131 -109.98 -239.082 -174.18 -27.5128 -174.179 -166.01 GPRESSURE: 6869000 69.6772 -54.9419 -115.225 -28.5481 -227.2 -146.312 17.548 -150.255 -130.057 PRESSAVG: 6869000 -6.95326 14.0585 0.853605 14.0585 8.95788 -11.1894 0.85358 -11.1894 6.54091 GPRESSAVG: 6869000 -6.95786 14.5547 0.977129 13.6318 8.77482 -11.2056 0.695971 -11.409 6.70321 TIMING: 6869000 CPU: 18094.6, 0.00259483/step Wall: 18094.6, 0.00259483/step, 2.25678 hours remaining, 208.183594 MB of memory in use. ENERGY: 6869000 587.4708 1809.1712 1674.6035 105.7648 -212330.5498 18118.4909 0.0000 0.0000 34533.6246 -155501.4240 299.4935 -190035.0486 -155409.1114 298.8530 -127.5844 -95.8601 561037.6021 2.8485 2.8401 PRESSURE: 6870000 88.8192 1.79336 -88.2163 1.79255 17.2183 22.638 -88.2161 22.637 252.99 GPRESSURE: 6870000 162.916 -13.197 -49.4531 85.5601 52.4001 23.4055 -111.22 -26.3398 232.49 PRESSAVG: 6870000 22.8263 26.2717 -1.94024 26.2717 -2.55629 -9.86052 -1.94023 -9.86056 16.0506 GPRESSAVG: 6870000 22.6429 25.9179 -2.42076 27.0852 -2.44767 -9.9117 -2.38013 -9.94974 16.2896 TIMING: 6870000 CPU: 18097.2, 0.00257469/step Wall: 18097.2, 0.00257469/step, 2.23855 hours remaining, 208.496094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6870000 564.3808 1795.8290 1725.6123 101.1695 -212528.9092 18374.1302 0.0000 0.0000 34459.5017 -155508.2858 298.8507 -189967.7875 -155417.9106 299.0354 119.6760 149.2688 562704.8961 12.1069 12.1616 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6870000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6870000 WRITING COORDINATES TO RESTART FILE AT STEP 6870000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6870000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6871000 155.137 126.098 -106.847 126.098 -211.022 -213.791 -106.846 -213.791 -171.006 GPRESSURE: 6871000 204.386 167.425 -71.9794 80.6549 -200.445 -180.705 -61.5606 -154.003 -147.786 PRESSAVG: 6871000 4.13909 -9.0037 -3.44765 -9.0037 14.2027 19.7416 -3.44764 19.7416 2.85743 GPRESSAVG: 6871000 4.22548 -9.14232 -3.66606 -9.41455 14.0786 19.9281 -3.13604 19.7063 2.7377 TIMING: 6871000 CPU: 18100, 0.00287066/step Wall: 18100, 0.00287066/step, 2.49508 hours remaining, 208.566406 MB of memory in use. ENERGY: 6871000 578.3019 1804.1535 1685.3496 101.3413 -212331.2775 18041.0439 0.0000 0.0000 34289.2349 -155831.8525 297.3740 -190121.0874 -155735.9679 298.6027 -75.6303 -47.9480 561542.8414 7.0664 7.0139 PRESSURE: 6872000 189.336 18.0347 200.171 18.0351 81.3292 80.2251 200.172 80.2245 -116.131 GPRESSURE: 6872000 217.653 11.0291 182.372 32.0457 107.815 24.0896 232.858 34.8046 -79.5254 PRESSAVG: 6872000 -1.0532 -31.1217 43.7648 -31.1218 2.11277 24.4634 43.7648 24.4634 -11.1699 GPRESSAVG: 6872000 -1.21889 -30.8617 43.7152 -31.0344 1.96664 24.7749 43.3991 24.2678 -11.1506 TIMING: 6872000 CPU: 18102.6, 0.00257393/step Wall: 18102.6, 0.00257393/step, 2.23646 hours remaining, 208.566406 MB of memory in use. ENERGY: 6872000 587.1137 1749.6528 1710.4839 106.6407 -212488.0544 18168.2385 0.0000 0.0000 34555.1594 -155610.7653 299.6803 -190165.9248 -155523.5595 299.0657 51.5113 81.9808 560091.0805 -3.3701 -3.4676 LDB: ============= START OF LOAD BALANCING ============== 18106.5 LDB: ============== END OF LOAD BALANCING =============== 18106.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18106.5 LDB: ============= START OF LOAD BALANCING ============== 18106.8 LDB: Largest compute 5786 load 0.020506 is 17.1% of average load 0.119667 LDB: Average compute 0.001339 is 1.1% of average load 0.119667 LDB: TIME 18106.8 LOAD: AVG 0.119667 MAX 0.162991 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.574 MB LDB: TIME 18106.8 LOAD: AVG 0.119667 MAX 0.162991 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.781 MB LDB: TIME 18106.8 LOAD: AVG 0.119667 MAX 0.162991 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.781 MB LDB: ============== END OF LOAD BALANCING =============== 18106.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18106.8 PRESSURE: 6873000 -105.303 -6.58819 -0.822219 -6.5887 -96.1773 -167.787 -0.823511 -167.787 -18.6376 GPRESSURE: 6873000 -60.1635 -0.409382 62.2748 -15.8849 -101.142 -129.892 -69.9787 -264.796 35.0883 PRESSAVG: 6873000 -3.79797 -16.804 12.9844 -16.804 4.92474 -13.1727 12.9844 -13.1727 1.90803 GPRESSAVG: 6873000 -3.73528 -16.8111 12.9937 -17.0079 5.02967 -13.3406 13.3991 -12.8762 1.66392 TIMING: 6873000 CPU: 18105.2, 0.00258253/step Wall: 18105.2, 0.00258253/step, 2.24322 hours remaining, 207.617188 MB of memory in use. ENERGY: 6873000 576.5663 1770.4241 1704.8240 100.5961 -212036.5813 18008.4229 0.0000 0.0000 34182.9641 -155692.7838 296.4524 -189875.7479 -155603.5701 298.8488 -73.3725 -42.0724 562454.8271 1.0116 0.9861 PRESSURE: 6874000 -65.4394 48.6918 164.659 48.6923 -12.6512 130.495 164.659 130.496 -140.986 GPRESSURE: 6874000 -86.949 110.721 91.4925 16.5206 34.274 126.121 232.776 59.3811 -65.3554 PRESSAVG: 6874000 34.627 -34.2723 28.3188 -34.2723 -6.47549 -5.8457 28.3188 -5.84572 -34.0299 GPRESSAVG: 6874000 34.5834 -34.59 28.5032 -33.8137 -6.35233 -5.75746 27.9061 -5.79421 -33.7971 TIMING: 6874000 CPU: 18107.8, 0.00260038/step Wall: 18107.8, 0.00260038/step, 2.258 hours remaining, 207.839844 MB of memory in use. ENERGY: 6874000 578.8861 1771.5472 1708.1498 98.5722 -212578.0446 18282.2442 0.0000 0.0000 34655.3983 -155483.2469 300.5496 -190138.6451 -155384.8095 298.7461 -73.0254 -39.3435 562430.3666 -1.9595 -1.8553 PRESSURE: 6875000 -141.348 -141.186 -22.5449 -141.185 243.215 -47.976 -22.5446 -47.9759 -76.0757 GPRESSURE: 6875000 -125.172 -229.133 -1.48265 -23.134 288.322 -90.7522 24.1561 -23.0705 -43.6434 PRESSAVG: 6875000 8.85849 -38.556 45.5225 -38.556 -32.9731 -5.08243 45.5226 -5.08249 15.5861 GPRESSAVG: 6875000 8.5405 -38.495 45.4015 -38.5955 -32.6538 -4.98451 45.6359 -4.98457 15.4174 TIMING: 6875000 CPU: 18110.4, 0.00256813/step Wall: 18110.4, 0.00256813/step, 2.22928 hours remaining, 207.839844 MB of memory in use. ENERGY: 6875000 557.8230 1770.3728 1701.9997 87.8158 -212388.2485 18191.1525 0.0000 0.0000 34637.5323 -155441.5523 300.3946 -190079.0847 -155344.4426 299.0798 8.5970 39.8356 560835.2113 -2.8429 -2.8986 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6875000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6875000 WRITING COORDINATES TO RESTART FILE AT STEP 6875000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6875000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6876000 -309.471 21.0102 -92.2523 21.0104 -231.773 2.39018 -92.253 2.38992 -251.453 GPRESSURE: 6876000 -248.16 2.82077 -96.4934 67.3302 -188.879 -11.3015 -23.1524 22.9398 -234.129 PRESSAVG: 6876000 -5.24213 -4.59783 -13.3704 -4.59787 6.41612 13.9057 -13.3704 13.9057 -6.2154 GPRESSAVG: 6876000 -5.23376 -4.81683 -13.255 -4.69418 6.65318 14.1503 -13.2047 13.6218 -6.23037 TIMING: 6876000 CPU: 18113.4, 0.00298853/step Wall: 18113.4, 0.00298853/step, 2.59338 hours remaining, 207.839844 MB of memory in use. ENERGY: 6876000 597.8841 1779.4315 1721.4186 97.9510 -211901.3976 17962.0174 0.0000 0.0000 34656.0082 -155086.6867 300.5549 -189742.6950 -154995.1227 299.8655 -264.2325 -223.7226 563371.1065 -1.6805 -1.6037 LDB: ============= START OF LOAD BALANCING ============== 18117.3 LDB: ============== END OF LOAD BALANCING =============== 18117.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18117.3 LDB: ============= START OF LOAD BALANCING ============== 18117.5 LDB: Largest compute 5785 load 0.020128 is 16.8% of average load 0.119713 LDB: Average compute 0.001343 is 1.1% of average load 0.119713 LDB: TIME 18117.5 LOAD: AVG 0.119713 MAX 0.16382 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.527 MB LDB: TIME 18117.5 LOAD: AVG 0.119713 MAX 0.16382 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.602 MB LDB: TIME 18117.5 LOAD: AVG 0.119713 MAX 0.16382 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.602 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18117.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18117.6 PRESSURE: 6877000 126.871 -57.9401 34.829 -57.9398 -337.846 -32.8227 34.8295 -32.8228 -130.181 GPRESSURE: 6877000 120.517 22.312 79.9324 -72.8707 -258.774 -10.8378 25.9558 -58.1179 -91.5398 PRESSAVG: 6877000 21.1046 14.454 -10.1515 14.454 -51.6555 -7.07192 -10.1515 -7.07192 26.4557 GPRESSAVG: 6877000 21.1148 14.4773 -10.1341 14.283 -51.844 -7.05964 -10.1841 -6.70332 26.5781 TIMING: 6877000 CPU: 18115.9, 0.00259601/step Wall: 18115.9, 0.00259601/step, 2.25204 hours remaining, 209.097656 MB of memory in use. ENERGY: 6877000 570.8783 1823.1511 1720.5222 94.6468 -211838.1085 17947.6033 0.0000 0.0000 34353.0502 -155328.2566 297.9275 -189681.3067 -155234.8286 299.6260 -113.7189 -76.5987 562909.8327 -1.3651 -1.3837 PRESSURE: 6878000 -130.612 -32.3572 14.7314 -32.3584 -341.073 183.19 14.7306 183.189 -243.703 GPRESSURE: 6878000 -68.897 -8.54903 20.2403 21.8828 -356.092 157.771 105.614 132.878 -184.55 PRESSAVG: 6878000 12.9967 8.35868 -13.0529 8.35861 -17.6065 -8.21636 -13.053 -8.21635 4.57349 GPRESSAVG: 6878000 12.9784 8.43772 -12.9915 8.1373 -17.9431 -8.4891 -12.9871 -8.35315 4.65956 TIMING: 6878000 CPU: 18118.6, 0.00260481/step Wall: 18118.6, 0.00260481/step, 2.25895 hours remaining, 209.320312 MB of memory in use. ENERGY: 6878000 652.5444 1797.7071 1715.1341 95.3824 -212036.4881 17846.0350 0.0000 0.0000 34511.0123 -155418.6728 299.2974 -189929.6851 -155319.9776 298.8117 -238.4625 -203.1799 561670.0296 -0.0121 -0.1017 PRESSURE: 6879000 231.34 -18.7211 -83.8324 -18.722 189.476 127.12 -83.8333 127.121 91.0743 GPRESSURE: 6879000 288.238 -58.5619 -101.04 54.726 246.851 121.237 -76.0496 152.075 78.6933 PRESSAVG: 6879000 44.9383 12.5118 -25.1174 12.5118 -29.3348 -4.28443 -25.1174 -4.28445 -17.7202 GPRESSAVG: 6879000 45.0351 12.5583 -24.8731 12.5183 -29.2342 -3.93164 -25.4562 -4.47918 -17.8154 TIMING: 6879000 CPU: 18121.1, 0.00257818/step Wall: 18121.1, 0.00257818/step, 2.23514 hours remaining, 209.320312 MB of memory in use. ENERGY: 6879000 582.1614 1823.2006 1713.5469 101.2926 -212475.0144 18401.6971 0.0000 0.0000 34456.4677 -155396.6480 298.8244 -189853.1157 -155295.0094 299.7468 170.6300 204.5942 561331.2673 -0.7056 -0.6715 PRESSURE: 6880000 -241.252 11.0452 70.9209 11.0465 -193.562 46.3725 70.9202 46.3748 68.5393 GPRESSURE: 6880000 -247.713 31.9002 75.9488 -30.1055 -109.741 136.456 -12.0381 71.2379 87.0881 PRESSAVG: 6880000 -17.4505 -12.5378 -17.5592 -12.5378 20.4802 -3.16517 -17.5592 -3.16521 -8.12356 GPRESSAVG: 6880000 -17.593 -12.5597 -17.4955 -12.5172 20.3195 -3.85041 -17.0671 -2.93469 -8.17587 TIMING: 6880000 CPU: 18123.7, 0.0025733/step Wall: 18123.7, 0.0025733/step, 2.2302 hours remaining, 209.320312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6880000 585.9955 1811.0402 1716.5500 116.6362 -212155.7096 18115.0723 0.0000 0.0000 34658.5536 -155151.8620 300.5770 -189810.4155 -155052.8701 299.7966 -122.0916 -90.1223 562665.4732 -1.6980 -1.8165 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6880000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6880000 WRITING COORDINATES TO RESTART FILE AT STEP 6880000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6880000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 18127.9 LDB: ============== END OF LOAD BALANCING =============== 18127.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18127.9 LDB: ============= START OF LOAD BALANCING ============== 18128.2 LDB: Largest compute 5785 load 0.020231 is 16.9% of average load 0.119609 LDB: Average compute 0.001338 is 1.1% of average load 0.119609 LDB: TIME 18128.2 LOAD: AVG 0.119609 MAX 0.164392 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.328 MB LDB: TIME 18128.2 LOAD: AVG 0.119609 MAX 0.164392 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.406 MB LDB: TIME 18128.2 LOAD: AVG 0.119609 MAX 0.164392 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.406 MB LDB: ============== END OF LOAD BALANCING =============== 18128.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18128.2 PRESSURE: 6881000 -74.714 -26.7331 -19.1921 -26.7337 82.8155 16.4195 -19.1926 16.4196 -81.7612 GPRESSURE: 6881000 0.645039 6.62142 23.3255 -118.42 97.4631 28.879 -58.6839 6.43318 -83.4777 PRESSAVG: 6881000 16.2432 -10.008 5.96348 -10.008 -18.4168 -24.4012 5.96349 -24.4013 -3.76652 GPRESSAVG: 6881000 16.4618 -9.62931 5.9964 -10.8037 -18.7006 -23.8343 5.94838 -24.6124 -3.86558 TIMING: 6881000 CPU: 18126.6, 0.00286698/step Wall: 18126.6, 0.00286698/step, 2.48392 hours remaining, 207.082031 MB of memory in use. ENERGY: 6881000 592.1093 1802.6729 1702.5790 108.4509 -212306.1023 18202.9701 0.0000 0.0000 34295.4500 -155601.8701 297.4279 -189897.3202 -155510.0158 299.1659 -24.5532 4.8768 562635.6817 -1.9800 -2.0348 PRESSURE: 6882000 -69.3961 13.9989 -70.8172 13.9987 -67.5978 -78.0538 -70.8165 -78.0559 114.098 GPRESSURE: 6882000 -57.7004 -57.8884 -147.561 47.6032 -25.8493 -106.289 -76.7858 -83.2234 154.858 PRESSAVG: 6882000 -6.29038 -5.97139 -5.7488 -5.97137 12.3846 5.18119 -5.7488 5.1812 -0.421473 GPRESSAVG: 6882000 -6.36882 -6.13662 -5.84881 -5.70511 12.4507 4.94549 -5.87537 5.08756 -0.318924 TIMING: 6882000 CPU: 18129.1, 0.00257031/step Wall: 18129.1, 0.00257031/step, 2.22617 hours remaining, 207.285156 MB of memory in use. ENERGY: 6882000 583.2769 1793.4836 1713.6868 106.2494 -212570.8629 18418.3910 0.0000 0.0000 34695.0129 -155260.7623 300.8931 -189955.7751 -155165.8496 299.0260 -7.6321 23.7695 562914.9235 1.8909 1.9210 PRESSURE: 6883000 -94.2081 -32.6057 -0.100515 -32.605 -30.8417 -75.2183 -0.100242 -75.2199 -122.469 GPRESSURE: 6883000 -112.623 -37.583 -6.66226 31.5353 24.4865 -51.641 -2.06098 -127.179 -52.9878 PRESSAVG: 6883000 -47.0588 -35.4298 0.405251 -35.4298 16.9813 -17.6604 0.405248 -17.6604 32.4856 GPRESSAVG: 6883000 -46.9931 -35.4049 0.26402 -35.412 17.0522 -17.5549 0.402866 -17.4317 32.1786 TIMING: 6883000 CPU: 18131.7, 0.00257592/step Wall: 18131.7, 0.00257592/step, 2.23031 hours remaining, 207.285156 MB of memory in use. ENERGY: 6883000 606.5987 1824.4698 1702.0996 105.9768 -212446.1533 18228.1266 0.0000 0.0000 34472.9075 -155505.9743 298.9669 -189978.8817 -155406.7946 299.2388 -82.5064 -47.0413 561605.9191 0.8027 0.7459 PRESSURE: 6884000 -25.9561 -195.103 -60.6708 -195.103 32.9224 39.8006 -60.6706 39.7998 -40.3349 GPRESSURE: 6884000 38.9331 -212.519 27.6517 -64.4475 76.8268 112.062 -27.6181 -75.6448 -50.6109 PRESSAVG: 6884000 30.3389 -40.4016 17.1837 -40.4016 14.4044 2.03481 17.1838 2.0348 -38.4657 GPRESSAVG: 6884000 30.3732 -40.5291 17.0892 -40.6367 14.64 1.95312 17.0551 1.85112 -38.6552 TIMING: 6884000 CPU: 18134.3, 0.00257768/step Wall: 18134.3, 0.00257768/step, 2.23113 hours remaining, 207.285156 MB of memory in use. ENERGY: 6884000 607.0636 1796.7161 1686.4567 101.9533 -212122.6333 18248.3589 0.0000 0.0000 34630.1503 -155051.9344 300.3306 -189682.0848 -154953.6494 299.3650 -11.1229 21.7163 561144.9165 2.0925 2.1193 LDB: ============= START OF LOAD BALANCING ============== 18138.2 LDB: ============== END OF LOAD BALANCING =============== 18138.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18138.2 LDB: ============= START OF LOAD BALANCING ============== 18138.5 LDB: Largest compute 5785 load 0.020582 is 17.2% of average load 0.119665 LDB: Average compute 0.001341 is 1.1% of average load 0.119665 LDB: TIME 18138.5 LOAD: AVG 0.119665 MAX 0.162246 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.812 MB LDB: TIME 18138.5 LOAD: AVG 0.119665 MAX 0.162246 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.016 MB LDB: TIME 18138.5 LOAD: AVG 0.119665 MAX 0.162246 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.016 MB LDB: ============== END OF LOAD BALANCING =============== 18138.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18138.5 PRESSURE: 6885000 -79.0155 -86.9219 99.658 -86.9227 -35.9438 85.367 99.6576 85.3677 95.7507 GPRESSURE: 6885000 -87.1575 -95.4988 121.606 -216.205 1.66638 16.4907 63.7153 124.363 176.549 PRESSAVG: 6885000 -3.38088 3.436 -6.56831 3.43598 17.1174 29.6985 -6.56829 29.6985 -16.7281 GPRESSAVG: 6885000 -3.59958 3.61168 -6.6197 3.335 16.902 28.8173 -6.95757 30.2057 -16.4826 TIMING: 6885000 CPU: 18136.9, 0.00258629/step Wall: 18136.9, 0.00258629/step, 2.23786 hours remaining, 208.648438 MB of memory in use. ENERGY: 6885000 612.3145 1729.0444 1706.4992 99.8190 -212310.7592 18335.4775 0.0000 0.0000 34515.6298 -155311.9748 299.3374 -189827.6046 -155224.5293 299.6623 -6.4028 30.3527 562500.6107 -0.9972 -1.0601 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6885000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6885000 WRITING COORDINATES TO RESTART FILE AT STEP 6885000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6885000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6886000 -231.412 114.966 -206.842 114.965 -38.3052 -176.772 -206.843 -176.772 -344.265 GPRESSURE: 6886000 -197.113 70.399 -194.259 87.7301 2.55615 -101.655 -152.567 -162.695 -317.164 PRESSAVG: 6886000 -21.0159 -23.1591 18.1824 -23.1591 27.209 11.456 18.1824 11.4561 -8.65729 GPRESSAVG: 6886000 -21.1607 -23.2514 18.4587 -22.7629 27.3407 12.6041 18.5229 10.6288 -8.39268 TIMING: 6886000 CPU: 18139.7, 0.00280072/step Wall: 18139.7, 0.00280072/step, 2.42262 hours remaining, 208.808594 MB of memory in use. ENERGY: 6886000 615.5201 1792.5393 1691.0366 103.7852 -211955.2697 17816.3352 0.0000 0.0000 34469.6143 -155466.4390 298.9384 -189936.0534 -155376.4154 299.2316 -204.6608 -170.5737 560875.9477 -0.8214 -0.7376 PRESSURE: 6887000 -164.734 47.9463 171.078 47.9464 -95.17 -113.212 171.079 -113.211 -245.765 GPRESSURE: 6887000 -142.008 68.7423 124.834 -15.3327 -5.87222 -28.6222 201.769 -109.633 -256.996 PRESSAVG: 6887000 8.08119 10.0553 36.687 10.0554 -6.03211 12.2834 36.6871 12.2834 -8.58378 GPRESSAVG: 6887000 8.35761 10.3921 36.8155 9.91225 -5.99802 12.0064 36.7318 12.5584 -8.86413 TIMING: 6887000 CPU: 18142.3, 0.00257696/step Wall: 18142.3, 0.00257696/step, 2.22836 hours remaining, 208.808594 MB of memory in use. ENERGY: 6887000 616.5479 1767.4363 1719.0560 103.4594 -212269.4547 18190.4439 0.0000 0.0000 34555.5827 -155316.9284 299.6839 -189872.5111 -155220.5552 299.8302 -168.5565 -134.9587 562484.7272 -2.1782 -2.1682 PRESSURE: 6888000 -94.6297 -82.8564 39.3331 -82.8549 -317.734 -180.037 39.3333 -180.035 -141.026 GPRESSURE: 6888000 -42.7447 -72.7633 -31.7711 -26.9376 -295.238 -148.603 23.1514 -254.743 -110.476 PRESSAVG: 6888000 21.3521 -0.157004 39.5645 -0.157041 -19.0508 20.0726 39.5645 20.0725 11.1696 GPRESSAVG: 6888000 21.5508 -0.0744044 39.1331 -0.36073 -19.2862 20.1684 39.3699 20.0092 11.1833 TIMING: 6888000 CPU: 18144.8, 0.00257393/step Wall: 18144.8, 0.00257393/step, 2.22502 hours remaining, 208.808594 MB of memory in use. ENERGY: 6888000 612.4711 1759.2309 1703.6203 95.2289 -212040.7993 18046.9171 0.0000 0.0000 34310.8261 -155512.5049 297.5613 -189823.3310 -155419.2317 298.8923 -184.4631 -149.4860 564425.6141 4.4903 4.4827 LDB: ============= START OF LOAD BALANCING ============== 18148.8 LDB: ============== END OF LOAD BALANCING =============== 18148.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18148.8 LDB: ============= START OF LOAD BALANCING ============== 18149 LDB: Largest compute 5786 load 0.019831 is 16.6% of average load 0.119657 LDB: Average compute 0.001344 is 1.1% of average load 0.119657 LDB: TIME 18149 LOAD: AVG 0.119657 MAX 0.162087 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.645 MB LDB: TIME 18149 LOAD: AVG 0.119657 MAX 0.162087 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.852 MB LDB: TIME 18149 LOAD: AVG 0.119657 MAX 0.162087 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.852 MB LDB: ============== END OF LOAD BALANCING =============== 18149 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18149 PRESSURE: 6889000 -96.1776 -62.5327 66.8782 -62.5335 -21.4259 77.176 66.8775 77.177 219.314 GPRESSURE: 6889000 -52.6286 -120.576 68.5248 -77.7902 -15.6416 50.2126 62.8802 64.0999 269.315 PRESSAVG: 6889000 -34.7722 13.2218 26.0531 13.2218 -35.8591 -11.824 26.0531 -11.824 63.3122 GPRESSAVG: 6889000 -35.1341 12.9237 26.3266 13.4768 -35.6114 -11.7103 26.4109 -11.7596 63.5564 TIMING: 6889000 CPU: 18147.4, 0.00258554/step Wall: 18147.4, 0.00258554/step, 2.23434 hours remaining, 208.464844 MB of memory in use. ENERGY: 6889000 618.0235 1778.1207 1721.8652 115.6243 -212671.1923 18470.1966 0.0000 0.0000 34381.0026 -155586.3595 298.1699 -189967.3621 -155487.5057 298.4826 33.9034 67.0150 561938.2566 -2.4397 -2.3964 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6890000 WRITING COORDINATES TO RESTART FILE AT STEP 6890000 FINISHED WRITING RESTART COORDINATES PRESSURE: 6890000 -90.3771 38.7099 -70.3343 38.7098 103.759 22.2916 -70.3339 22.2928 95.3295 GPRESSURE: 6890000 16.3172 79.4042 -3.21179 34.4026 138.701 -9.8895 -97.5302 -13.2087 60.4017 PRESSAVG: 6890000 -15.7892 -13.9429 3.95726 -13.9429 -6.27745 -28.2297 3.95725 -28.2297 29.8978 GPRESSAVG: 6890000 -15.8803 -13.9204 4.00032 -13.5928 -6.18918 -28.5291 3.74925 -28.0672 29.6265 TIMING: 6890000 CPU: 18150.1, 0.00265223/step Wall: 18150.1, 0.00265223/step, 2.29123 hours remaining, 208.464844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6890000 629.2404 1773.6423 1710.8399 95.1519 -212743.2116 18285.2976 0.0000 0.0000 34443.5876 -155805.4518 298.7127 -190249.0394 -155711.4466 298.6601 36.2372 71.8068 558256.4475 2.6104 2.5190 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6890000 WRITING VELOCITIES TO RESTART FILE AT STEP 6890000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6891000 1.46021 85.6261 35.1029 85.6265 -52.8058 -35.7111 35.1027 -35.7115 -371.873 GPRESSURE: 6891000 71.8716 49.5355 147.576 85.8971 -30.3822 -20.2352 -6.92349 -11.4422 -370.382 PRESSAVG: 6891000 -35.4788 20.6613 31.375 20.6613 20.5387 13.0119 31.375 13.0118 28.3192 GPRESSAVG: 6891000 -35.2282 20.786 31.7385 20.148 20.2101 12.8593 31.1323 12.6496 28.2038 TIMING: 6891000 CPU: 18152.7, 0.0025854/step Wall: 18152.7, 0.0025854/step, 2.23278 hours remaining, 208.667969 MB of memory in use. ENERGY: 6891000 604.2542 1806.7711 1703.2974 92.7336 -212676.5829 18196.5982 0.0000 0.0000 34544.4256 -155728.5028 299.5872 -190272.9284 -155634.1412 298.6783 -141.0728 -109.6307 562011.0308 4.4597 4.3953 PRESSURE: 6892000 52.9887 80.1562 -22.9188 80.1575 -292.835 141.813 -22.9183 141.811 78.6589 GPRESSURE: 6892000 82.4898 -40.8248 85.2474 61.4852 -294.3 193.284 -59.3746 24.6096 150.265 PRESSAVG: 6892000 1.45711 17.9182 -20.3537 17.9182 10.6231 -8.58401 -20.3537 -8.58403 -17.323 GPRESSAVG: 6892000 1.24264 18.037 -21.2308 17.9067 10.5063 -8.63145 -19.8405 -7.83504 -16.7663 TIMING: 6892000 CPU: 18155.2, 0.00257876/step Wall: 18155.2, 0.00257876/step, 2.22633 hours remaining, 208.667969 MB of memory in use. ENERGY: 6892000 596.6223 1738.3506 1724.1022 99.8410 -212609.9842 18415.0183 0.0000 0.0000 34242.7836 -155793.2661 296.9712 -190036.0497 -155695.8635 297.5700 -53.7292 -20.5150 561456.0773 -1.7476 -1.6724 LDB: ============= START OF LOAD BALANCING ============== 18159.2 LDB: ============== END OF LOAD BALANCING =============== 18159.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18159.2 LDB: ============= START OF LOAD BALANCING ============== 18159.4 LDB: Largest compute 5785 load 0.019279 is 16.1% of average load 0.119672 LDB: Average compute 0.001342 is 1.1% of average load 0.119672 LDB: TIME 18159.4 LOAD: AVG 0.119672 MAX 0.163656 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.047 MB LDB: TIME 18159.4 LOAD: AVG 0.119672 MAX 0.163656 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.047 MB LDB: TIME 18159.4 LOAD: AVG 0.119672 MAX 0.163656 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.047 MB LDB: ============== END OF LOAD BALANCING =============== 18159.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18159.4 PRESSURE: 6893000 -41.0264 -75.0629 101.443 -75.0629 -213.688 10.5371 101.444 10.5388 -84.2274 GPRESSURE: 6893000 -24.2164 -85.8449 56.6806 -103.984 -201.743 79.5655 82.9204 5.2224 -19.6121 PRESSAVG: 6893000 -12.0539 14.777 -5.43541 14.777 -20.3894 34.4631 -5.4354 34.463 15.7541 GPRESSAVG: 6893000 -11.9838 14.8733 -4.51369 14.4898 -20.1882 34.8683 -5.7912 34.09 15.4447 TIMING: 6893000 CPU: 18157.8, 0.00260958/step Wall: 18157.8, 0.00260958/step, 2.25222 hours remaining, 208.070312 MB of memory in use. ENERGY: 6893000 569.2870 1791.5454 1713.2221 107.7663 -212342.0206 18003.9895 0.0000 0.0000 34202.7493 -155953.4610 296.6240 -190156.2103 -155855.5883 298.0166 -112.9805 -81.8571 560557.2516 -5.5631 -5.5758 PRESSURE: 6894000 47.444 -142.914 -105.854 -142.915 157.101 48.1643 -105.854 48.1628 7.44033 GPRESSURE: 6894000 76.3391 -104.059 -73.5755 -126.544 215.388 -50.918 -61.4886 134.548 21.2261 PRESSAVG: 6894000 4.35278 27.4211 -11.4777 27.4211 21.0136 -2.70688 -11.4777 -2.70688 -10.1288 GPRESSAVG: 6894000 4.34065 27.1684 -12.125 27.6008 20.9502 -3.21945 -11.1068 -2.60359 -10.3715 TIMING: 6894000 CPU: 18160.4, 0.00257172/step Wall: 18160.4, 0.00257172/step, 2.21883 hours remaining, 208.273438 MB of memory in use. ENERGY: 6894000 607.6060 1766.3216 1703.7224 104.3848 -212459.9944 18485.8841 0.0000 0.0000 34228.7511 -155563.3244 296.8495 -189792.0755 -155474.3688 298.2312 70.6616 104.3176 564685.6692 5.0792 4.9731 PRESSURE: 6895000 -116.174 -20.0659 148.941 -20.066 60.8347 80.582 148.941 80.5814 -259.945 GPRESSURE: 6895000 -80.0675 33.6432 171.516 7.51211 60.2699 57.7912 138.848 97.0918 -200.248 PRESSAVG: 6895000 0.705252 -5.23902 -13.6779 -5.23901 7.62854 12.8096 -13.6779 12.8096 -1.26909 GPRESSAVG: 6895000 0.499939 -5.43001 -13.1728 -4.73215 7.71403 12.8267 -13.7319 12.761 -1.2753 TIMING: 6895000 CPU: 18163, 0.0025997/step Wall: 18163, 0.0025997/step, 2.24224 hours remaining, 208.273438 MB of memory in use. ENERGY: 6895000 572.0775 1774.6513 1716.2887 113.2747 -212293.2559 18167.4071 0.0000 0.0000 34494.6261 -155454.9304 299.1553 -189949.5565 -155357.7258 298.7183 -105.0949 -73.3485 561389.6257 2.3549 2.3129 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6895000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6895000 WRITING COORDINATES TO RESTART FILE AT STEP 6895000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6895000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6896000 39.4195 -29.0265 -57.4561 -29.0273 255.373 23.5357 -57.4556 23.5364 83.4646 GPRESSURE: 6896000 78.7837 -46.6811 -80.627 -99.6665 238.674 90.396 -49.1586 -37.8951 144.912 PRESSAVG: 6896000 -8.54176 -7.97334 9.37544 -7.97335 6.58427 21.6793 9.37545 21.6794 8.911 GPRESSAVG: 6896000 -8.2421 -8.16655 9.33327 -7.89047 6.42096 21.7469 9.35774 21.8151 8.68226 TIMING: 6896000 CPU: 18165.6, 0.0026044/step Wall: 18165.6, 0.0026044/step, 2.24557 hours remaining, 208.476562 MB of memory in use. ENERGY: 6896000 615.3344 1802.1323 1713.9131 99.5963 -212227.4055 18327.5809 0.0000 0.0000 34230.2211 -155438.6273 296.8622 -189668.8484 -155350.6590 299.2658 126.0858 154.1232 561277.1163 2.3178 2.2870 LDB: ============= START OF LOAD BALANCING ============== 18169.5 LDB: ============== END OF LOAD BALANCING =============== 18169.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18169.6 LDB: ============= START OF LOAD BALANCING ============== 18169.8 LDB: Largest compute 5785 load 0.019791 is 16.5% of average load 0.119645 LDB: Average compute 0.001334 is 1.1% of average load 0.119645 LDB: TIME 18169.8 LOAD: AVG 0.119645 MAX 0.164796 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.855 MB LDB: TIME 18169.8 LOAD: AVG 0.119645 MAX 0.164796 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.855 MB LDB: TIME 18169.8 LOAD: AVG 0.119645 MAX 0.164796 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.855 MB LDB: ============== END OF LOAD BALANCING =============== 18169.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18169.8 PRESSURE: 6897000 -52.6625 74.6231 -52.2676 74.6246 -201.082 -112.569 -52.2671 -112.568 -91.992 GPRESSURE: 6897000 5.47492 63.9886 -199.613 141.097 -253.135 -124.463 82.3227 -152.066 1.23464 PRESSAVG: 6897000 -5.48265 -4.23259 -21.5476 -4.23255 -25.0078 17.552 -21.5476 17.552 9.68532 GPRESSAVG: 6897000 -5.63287 -3.93967 -21.5996 -4.33392 -25.0172 17.0615 -21.5022 17.703 9.87529 TIMING: 6897000 CPU: 18168.2, 0.00259649/step Wall: 18168.2, 0.00259649/step, 2.23803 hours remaining, 207.101562 MB of memory in use. ENERGY: 6897000 623.8085 1825.0565 1697.6003 105.1667 -211981.0661 17956.8521 0.0000 0.0000 34526.6129 -155245.9692 299.4327 -189772.5821 -155153.2705 298.9018 -115.2454 -82.1418 563118.3067 -6.9350 -6.9249 PRESSURE: 6898000 -58.3264 162.488 -38.7857 162.489 66.3888 -60.4592 -38.7847 -60.4601 39.8472 GPRESSURE: 6898000 -25.8076 183.208 6.51149 173.083 80.3573 -28.7059 -79.5017 -133.025 87.5734 PRESSAVG: 6898000 35.5851 6.23107 -31.6024 6.23107 5.16242 -8.97942 -31.6024 -8.97938 -32.6405 GPRESSAVG: 6898000 35.4118 6.46292 -31.5042 5.92048 5.28563 -8.23845 -31.5924 -9.18863 -32.6328 TIMING: 6898000 CPU: 18170.8, 0.00258472/step Wall: 18170.8, 0.00258472/step, 2.22717 hours remaining, 207.191406 MB of memory in use. ENERGY: 6898000 629.3562 1719.0264 1707.8728 115.3190 -212558.7048 18398.7040 0.0000 0.0000 34689.0646 -155299.3617 300.8416 -189988.4263 -155203.5688 299.0150 15.9699 47.3743 560951.9673 2.7024 2.6882 PRESSURE: 6899000 379.938 77.1046 63.473 77.1051 378.978 4.32116 63.4719 4.32075 90.6341 GPRESSURE: 6899000 428.045 142.087 60.3871 33.8656 383.268 90.9068 109.19 -50.148 144.499 PRESSAVG: 6899000 -18.2186 30.7408 24.5225 30.7408 -1.14857 18.622 24.5225 18.622 6.85689 GPRESSAVG: 6899000 -18.3024 30.2427 24.6269 31.2298 -0.930192 18.2811 24.1242 18.5651 6.78133 TIMING: 6899000 CPU: 18173.4, 0.00258564/step Wall: 18173.4, 0.00258564/step, 2.22724 hours remaining, 207.191406 MB of memory in use. ENERGY: 6899000 600.6149 1812.4273 1711.6875 96.9614 -212574.0614 18687.0770 0.0000 0.0000 34205.8968 -155459.3965 296.6513 -189665.2933 -155369.2437 298.9647 283.1834 318.6043 561775.3020 -4.1701 -4.1504 PRESSURE: 6900000 134.006 237.407 -114.108 237.407 36.7842 30.896 -114.109 30.8981 130.785 GPRESSURE: 6900000 166.439 170.543 -41.1693 229.407 81.7583 91.4315 -210.355 73.3131 143.319 PRESSAVG: 6900000 29.0741 -9.38651 -5.48876 -9.38652 -47.6885 -16.7118 -5.48878 -16.7118 19.172 GPRESSAVG: 6900000 29.2576 -9.38884 -5.49792 -9.49166 -47.7308 -16.2797 -5.1223 -16.5271 18.9866 TIMING: 6900000 CPU: 18176, 0.00258802/step Wall: 18176, 0.00258802/step, 2.22857 hours remaining, 207.191406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6900000 597.8350 1784.5513 1731.5386 103.7536 -212081.0345 18243.6744 0.0000 0.0000 34555.6502 -155064.0314 299.6845 -189619.6815 -154970.3915 299.4865 100.5250 130.5056 561496.1324 0.1859 0.1711 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6900000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6900000 WRITING COORDINATES TO RESTART FILE AT STEP 6900000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6900000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 18179.9 LDB: ============== END OF LOAD BALANCING =============== 18179.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18179.9 LDB: ============= START OF LOAD BALANCING ============== 18180.2 LDB: Largest compute 5795 load 0.021629 is 18.1% of average load 0.119566 LDB: Average compute 0.001338 is 1.1% of average load 0.119566 LDB: TIME 18180.2 LOAD: AVG 0.119566 MAX 0.164878 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.328 MB LDB: TIME 18180.2 LOAD: AVG 0.119566 MAX 0.164878 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.531 MB LDB: TIME 18180.2 LOAD: AVG 0.119566 MAX 0.164878 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.531 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18180.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18180.2 PRESSURE: 6901000 -240.179 11.3282 -64.972 11.3285 -191.776 25.4187 -64.9721 25.4179 -245.608 GPRESSURE: 6901000 -190.401 75.035 -58.8625 -57.1606 -178.042 28.3296 15.6737 62.7196 -205.1 PRESSAVG: 6901000 10.1095 25.2191 -6.58021 25.2191 0.655505 -7.4643 -6.58023 -7.46426 -10.32 GPRESSAVG: 6901000 9.99938 25.5192 -6.40636 24.6251 0.578072 -7.86519 -7.07163 -7.5237 -10.2091 TIMING: 6901000 CPU: 18178.6, 0.00261914/step Wall: 18178.6, 0.00261914/step, 2.25465 hours remaining, 208.589844 MB of memory in use. ENERGY: 6901000 652.9325 1773.0432 1680.2269 99.9989 -212137.2539 17981.0809 0.0000 0.0000 34495.6406 -155454.3309 299.1641 -189949.9715 -155361.8086 299.3633 -225.8540 -191.1808 561231.2142 0.1484 0.1228 PRESSURE: 6902000 -185.366 -8.12386 38.543 -8.12394 -162.14 -186.471 38.542 -186.471 -53.3402 GPRESSURE: 6902000 -146.687 -35.6516 -4.23202 -4.97096 -88.7989 -192.937 38.7486 -224.373 -64.7405 PRESSAVG: 6902000 8.44957 -3.06328 -12.5184 -3.06326 -11.6366 -16.2097 -12.5184 -16.2097 -2.78939 GPRESSAVG: 6902000 8.38659 -3.49612 -12.6799 -2.44364 -11.4686 -16.3859 -12.2489 -16.1189 -2.98503 TIMING: 6902000 CPU: 18181.2, 0.00258906/step Wall: 18181.2, 0.00258906/step, 2.22803 hours remaining, 208.656250 MB of memory in use. ENERGY: 6902000 624.3082 1830.4692 1715.3530 93.3630 -212061.7257 18120.1358 0.0000 0.0000 34321.1213 -155356.9753 297.6506 -189678.0966 -155256.9788 299.1106 -133.6154 -100.0754 563018.6120 -1.9921 -2.0223 PRESSURE: 6903000 202.839 66.1273 -62.4897 66.1278 88.6124 143.672 -62.4902 143.671 -65.9557 GPRESSURE: 6903000 196.055 135.437 -42.5624 50.993 124.417 104.226 -106.647 85.66 -17.6193 PRESSAVG: 6903000 -2.33404 -2.68787 -6.17304 -2.68789 8.52279 -9.9037 -6.17301 -9.9037 -1.78206 GPRESSAVG: 6903000 -2.21529 -2.16299 -5.96993 -3.07922 8.33831 -9.87533 -6.4218 -9.95258 -1.64922 TIMING: 6903000 CPU: 18183.8, 0.00259111/step Wall: 18183.8, 0.00259111/step, 2.22907 hours remaining, 208.656250 MB of memory in use. ENERGY: 6903000 628.4652 1735.9731 1713.7859 90.7405 -212946.3380 18561.1265 0.0000 0.0000 34637.0737 -155579.1731 300.3907 -190216.2469 -155485.1244 299.5141 75.1654 100.9508 559675.4298 1.4689 1.4913 PRESSURE: 6904000 -218.563 -8.34956 -2.05432 -8.35049 -182.586 -95.4149 -2.05452 -95.4143 -304.917 GPRESSURE: 6904000 -124.566 -38.7448 -62.0931 -27.0607 -182.988 -25.4854 24.1127 -53.6093 -292.02 PRESSAVG: 6904000 26.5683 -9.26396 17.2001 -9.26397 -14.0233 14.8403 17.2002 14.8403 1.95149 GPRESSAVG: 6904000 26.4438 -9.47448 17.1375 -9.21996 -13.7825 14.6261 17.4695 15.2436 1.61787 TIMING: 6904000 CPU: 18186.4, 0.00258106/step Wall: 18186.4, 0.00258106/step, 2.21971 hours remaining, 208.656250 MB of memory in use. ENERGY: 6904000 602.8308 1844.4296 1731.5552 109.2771 -212077.4514 17963.2705 0.0000 0.0000 34242.9346 -155583.1535 296.9725 -189826.0881 -155487.8720 298.6816 -235.3554 -199.8581 563457.7518 4.8322 4.7597 LDB: ============= START OF LOAD BALANCING ============== 18190.3 LDB: ============== END OF LOAD BALANCING =============== 18190.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18190.3 LDB: ============= START OF LOAD BALANCING ============== 18190.5 LDB: Largest compute 5795 load 0.021344 is 17.8% of average load 0.119629 LDB: Average compute 0.001338 is 1.1% of average load 0.119629 LDB: TIME 18190.5 LOAD: AVG 0.119629 MAX 0.162484 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.145 MB LDB: TIME 18190.5 LOAD: AVG 0.119629 MAX 0.162484 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.188 MB LDB: TIME 18190.5 LOAD: AVG 0.119629 MAX 0.162484 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.188 MB LDB: ============== END OF LOAD BALANCING =============== 18190.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18190.6 PRESSURE: 6905000 82.1693 188.653 49.6434 188.653 -33.2714 -97.389 49.645 -97.3883 224.887 GPRESSURE: 6905000 125.156 157.993 61.629 154.189 27.184 -139.182 -12.1663 -81.6528 220.492 PRESSAVG: 6905000 15.7355 1.97548 -14.157 1.9755 -0.531424 8.81432 -14.1569 8.81433 -23.7772 GPRESSAVG: 6905000 15.7162 1.64184 -14.091 2.0107 -0.563165 9.01316 -14.6779 8.18546 -23.7397 TIMING: 6905000 CPU: 18189, 0.00259741/step Wall: 18189, 0.00259741/step, 2.23305 hours remaining, 208.433594 MB of memory in use. ENERGY: 6905000 585.0624 1809.2251 1720.3556 101.5208 -212796.0941 18505.0339 0.0000 0.0000 34536.2255 -155538.6707 299.5161 -190074.8962 -155448.9528 298.5224 91.2616 124.2775 562086.4554 -2.8577 -2.8622 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6905000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6905000 WRITING COORDINATES TO RESTART FILE AT STEP 6905000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6905000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6906000 232.404 38.5678 -95.0472 38.5688 72.7199 -89.0112 -95.047 -89.0104 -56.8854 GPRESSURE: 6906000 276.565 99.8903 -45.6764 -47.7558 92.0706 -92.8613 -171.877 -126.661 -18.7607 PRESSAVG: 6906000 -19.774 -14.8098 -2.36585 -14.8098 12.4441 27.235 -2.36581 27.235 20.7819 GPRESSAVG: 6906000 -19.7778 -14.3766 -2.26898 -14.6176 12.5348 27.1724 -1.91301 26.9329 21.0859 TIMING: 6906000 CPU: 18191.7, 0.00278688/step Wall: 18191.7, 0.00278688/step, 2.39517 hours remaining, 208.433594 MB of memory in use. ENERGY: 6906000 594.1536 1825.8015 1704.8279 99.5360 -212549.9313 18291.7827 0.0000 0.0000 34446.4293 -155587.4003 298.7373 -190033.8296 -155494.2016 299.4057 82.7461 116.6250 562290.9590 4.4840 4.6143 PRESSURE: 6907000 -93.4342 10.7596 -80.1688 10.7598 -198.423 -40.2736 -80.1683 -40.2742 -260.727 GPRESSURE: 6907000 -36.7818 28.5781 -137.422 53.8452 -190.486 42.3366 -47.7361 -82.6535 -228.907 PRESSAVG: 6907000 21.7767 11.6664 -13.3819 11.6664 10.1196 16.7624 -13.3819 16.7624 -18.2007 GPRESSAVG: 6907000 21.7863 11.5665 -13.8008 11.4338 10.0603 16.9327 -13.3365 17.2284 -17.9856 TIMING: 6907000 CPU: 18194.3, 0.00257458/step Wall: 18194.3, 0.00257458/step, 2.21199 hours remaining, 208.433594 MB of memory in use. ENERGY: 6907000 639.4831 1774.1391 1745.5265 108.2178 -212061.1664 18035.2861 0.0000 0.0000 34398.6146 -155359.8992 298.3226 -189758.5138 -155259.5100 299.0993 -184.1947 -152.0580 561045.0569 4.5652 4.6203 PRESSURE: 6908000 -8.21356 126.816 -18.1832 126.817 -296.767 -108.515 -18.1844 -108.517 -49.1135 GPRESSURE: 6908000 31.6497 134.811 -29.1643 107.723 -269.514 -24.4958 74.5823 -43.499 -11.1666 PRESSAVG: 6908000 3.28885 12.0815 12.0353 12.0815 3.44704 -7.73022 12.0353 -7.73026 8.54721 GPRESSAVG: 6908000 3.42021 12.6497 12.5197 12.053 3.31284 -7.48173 11.5272 -7.61728 8.4774 TIMING: 6908000 CPU: 18196.9, 0.00260385/step Wall: 18196.9, 0.00260385/step, 2.23642 hours remaining, 208.433594 MB of memory in use. ENERGY: 6908000 617.4110 1779.3612 1715.4235 107.0462 -212016.8660 17950.2043 0.0000 0.0000 34393.7368 -155453.6831 298.2803 -189847.4198 -155364.2240 299.1036 -118.0314 -83.0104 561159.3347 5.0944 5.0702 LDB: ============= START OF LOAD BALANCING ============== 18200.9 LDB: ============== END OF LOAD BALANCING =============== 18200.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18200.9 LDB: ============= START OF LOAD BALANCING ============== 18201.1 LDB: Largest compute 5785 load 0.020650 is 17.3% of average load 0.119636 LDB: Average compute 0.001338 is 1.1% of average load 0.119636 LDB: TIME 18201.1 LOAD: AVG 0.119636 MAX 0.161189 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.426 MB LDB: TIME 18201.1 LOAD: AVG 0.119636 MAX 0.161189 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.5 MB LDB: TIME 18201.1 LOAD: AVG 0.119636 MAX 0.161189 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.5 MB LDB: ============== END OF LOAD BALANCING =============== 18201.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18201.1 PRESSURE: 6909000 -52.2622 -99.8143 -41.0046 -99.8146 88.4394 -126.098 -41.0049 -126.098 -152.869 GPRESSURE: 6909000 8.64628 4.99697 -134.933 -145.446 98.3966 -86.0673 4.93363 -150.419 -119.624 PRESSAVG: 6909000 15.9179 6.65951 -5.91353 6.6595 -14.7504 -48.6302 -5.91354 -48.6303 -2.69618 GPRESSAVG: 6909000 15.7535 6.17991 -6.12029 6.72249 -14.6287 -48.978 -5.2391 -48.9761 -2.77301 TIMING: 6909000 CPU: 18199.5, 0.00261891/step Wall: 18199.5, 0.00261891/step, 2.24863 hours remaining, 210.441406 MB of memory in use. ENERGY: 6909000 591.6377 1804.6975 1740.5740 107.1172 -212254.6817 18246.8671 0.0000 0.0000 34448.3647 -155315.4234 298.7541 -189763.7881 -155221.8892 299.0235 -38.8973 -4.1937 563313.1314 -0.5096 -0.5494 PRESSURE: 6910000 261.421 264.604 15.8498 264.604 358.685 240.666 15.8504 240.667 -27.2025 GPRESSURE: 6910000 330.631 209.49 -2.80621 208.174 308.657 222.339 119.316 216.177 50.3024 PRESSAVG: 6910000 24.1264 13.5691 -9.05261 13.569 -8.94363 2.65311 -9.05264 2.65316 -10.5364 GPRESSAVG: 6910000 23.7161 13.6623 -8.64837 13.4215 -9.24962 2.31394 -9.56406 2.64076 -10.1527 TIMING: 6910000 CPU: 18202.1, 0.00258074/step Wall: 18202.1, 0.00258074/step, 2.21514 hours remaining, 210.441406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6910000 600.3444 1777.8297 1697.6290 96.4204 -212512.1305 18489.7921 0.0000 0.0000 34413.8007 -155436.3143 298.4543 -189850.1149 -155335.3799 299.3180 197.6345 229.8636 559816.1700 1.5488 1.4379 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6910000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6910000 WRITING COORDINATES TO RESTART FILE AT STEP 6910000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6910000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6911000 -13.2281 -90.6378 7.33731 -90.6382 -25.8253 145.243 7.33702 145.242 295.88 GPRESSURE: 6911000 115.688 -155.04 -14.4027 -24.9888 -106.329 192.914 -33.5775 128.931 337.165 PRESSAVG: 6911000 -21.3882 6.41143 -41.6029 6.41139 5.8168 -14.7769 -41.6029 -14.7769 24.784 GPRESSAVG: 6911000 -21.0708 6.17432 -41.8025 6.44563 5.79796 -14.5596 -41.4642 -14.7099 24.6779 TIMING: 6911000 CPU: 18205.5, 0.00334328/step Wall: 18205.5, 0.00334328/step, 2.86872 hours remaining, 210.710938 MB of memory in use. ENERGY: 6911000 565.0545 1771.0078 1713.6911 102.9042 -212095.3953 18263.9763 0.0000 0.0000 34450.6697 -155228.0918 298.7741 -189678.7615 -155128.5126 299.3936 85.6089 115.5078 561765.3116 3.0709 3.1350 PRESSURE: 6912000 -12.5747 -204.469 0.884894 -204.47 -85.4818 -13.4767 0.884641 -13.4754 -40.0193 GPRESSURE: 6912000 20.457 -244 -28.5207 -190.149 -45.2819 -103.696 -13.4282 34.3285 -17.0406 PRESSAVG: 6912000 5.1097 -12.4423 9.67639 -12.4423 5.87333 8.67255 9.67642 8.67255 4.69061 GPRESSAVG: 6912000 4.62663 -12.1267 9.19363 -12.3088 6.04052 8.33271 10.1616 8.65922 4.67306 TIMING: 6912000 CPU: 18208, 0.0025771/step Wall: 18208, 0.0025771/step, 2.21057 hours remaining, 210.949219 MB of memory in use. ENERGY: 6912000 614.4771 1803.0515 1695.3325 89.4829 -212431.0914 18284.9079 0.0000 0.0000 34485.4313 -155458.4082 299.0755 -189943.8395 -155373.8636 299.3712 -46.0253 -13.9552 562038.2921 5.2245 5.1134 LDB: ============= START OF LOAD BALANCING ============== 18212 LDB: ============== END OF LOAD BALANCING =============== 18212 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18212 LDB: ============= START OF LOAD BALANCING ============== 18212.2 LDB: Largest compute 5795 load 0.019736 is 16.5% of average load 0.119635 LDB: Average compute 0.001344 is 1.1% of average load 0.119635 LDB: TIME 18212.2 LOAD: AVG 0.119635 MAX 0.164535 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.355 MB LDB: TIME 18212.2 LOAD: AVG 0.119635 MAX 0.164535 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.355 MB LDB: TIME 18212.2 LOAD: AVG 0.119635 MAX 0.164535 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.355 MB LDB: ============== END OF LOAD BALANCING =============== 18212.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18212.2 PRESSURE: 6913000 -246.306 -44.0299 -143.035 -44.0294 -287.52 13.0956 -143.034 13.0945 93.7102 GPRESSURE: 6913000 -190.914 -2.4574 -158.488 -22.0667 -274.776 46.473 -136.757 -1.20428 123.293 PRESSAVG: 6913000 -4.85552 -45.0792 -26.2763 -45.0792 10.0422 -0.771757 -26.2763 -0.771789 -7.1647 GPRESSAVG: 6913000 -4.77485 -45.0738 -26.2512 -45.1499 9.83188 -0.820582 -26.1245 -0.768812 -7.39497 TIMING: 6913000 CPU: 18210.6, 0.00259091/step Wall: 18210.6, 0.00259091/step, 2.22171 hours remaining, 209.261719 MB of memory in use. ENERGY: 6913000 603.5296 1835.9929 1731.5255 90.3448 -211920.7847 18099.0854 0.0000 0.0000 34460.1982 -155100.1084 298.8567 -189560.3065 -155001.7093 299.7123 -146.7053 -114.1323 562704.0339 -0.6594 -0.7793 PRESSURE: 6914000 175.697 235.224 -20.9525 235.224 -146.124 35.8398 -20.952 35.8405 -243.539 GPRESSURE: 6914000 200.844 230.657 36.0682 162.618 -107.999 58.4952 26.7613 62.2677 -215.897 PRESSAVG: 6914000 -8.41357 -5.1983 9.06392 -5.19828 8.00592 -0.255355 9.06392 -0.255383 1.35284 GPRESSAVG: 6914000 -8.62292 -5.11639 9.53543 -5.88139 8.24609 -0.428348 8.19362 -0.439907 1.34558 TIMING: 6914000 CPU: 18213.2, 0.00260663/step Wall: 18213.2, 0.00260663/step, 2.23446 hours remaining, 209.261719 MB of memory in use. ENERGY: 6914000 633.0917 1779.5450 1708.6780 103.3181 -212391.1708 18437.0149 0.0000 0.0000 34345.9856 -155383.5375 297.8662 -189729.5231 -155288.5203 299.2925 -71.3219 -41.0172 563190.9878 0.3151 0.3229 PRESSURE: 6915000 -134.3 -29.6722 -40.3118 -29.6722 86.4366 123.644 -40.3125 123.644 -67.6099 GPRESSURE: 6915000 -113.004 -27.9113 -75.7366 -37.3574 99.7765 113.664 32.957 150.419 -11.5302 PRESSAVG: 6915000 2.94497 -49.6539 25.4991 -49.6539 37.9504 -22.7083 25.499 -22.7082 -34.0137 GPRESSAVG: 6915000 3.075 -49.9294 25.177 -49.2847 37.7747 -22.706 26.1989 -23.2125 -33.9102 TIMING: 6915000 CPU: 18215.8, 0.0025791/step Wall: 18215.8, 0.0025791/step, 2.21015 hours remaining, 209.261719 MB of memory in use. ENERGY: 6915000 611.5322 1779.3300 1701.6590 93.0491 -212191.5448 18320.0017 0.0000 0.0000 34783.8884 -154902.0843 301.6639 -189685.9727 -154802.4868 299.9905 -38.4912 -8.2525 562424.3554 2.2939 2.3132 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6915000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6915000 WRITING COORDINATES TO RESTART FILE AT STEP 6915000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6915000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6916000 -150.808 -121.205 -82.3554 -121.205 -119.783 85.4818 -82.3559 85.4818 -53.109 GPRESSURE: 6916000 -34.2915 -67.2109 -71.7424 -125.708 -109.399 181.465 -92.4658 70.3938 -85.9009 PRESSAVG: 6916000 5.11728 -33.6594 -1.72494 -33.6594 28.4544 18.2934 -1.72495 18.2934 -28.6844 GPRESSAVG: 6916000 5.25553 -33.7764 -1.46302 -33.7895 28.4525 18.1769 -1.72602 18.696 -28.7445 TIMING: 6916000 CPU: 18218.4, 0.00259186/step Wall: 18218.4, 0.00259186/step, 2.22036 hours remaining, 209.261719 MB of memory in use. ENERGY: 6916000 584.7174 1828.1274 1717.8593 101.3715 -211882.2821 17924.6405 0.0000 0.0000 34575.5065 -155150.0595 299.8567 -189725.5661 -155059.5895 300.7746 -107.9001 -76.5306 561463.5090 1.6291 1.6545 LDB: ============= START OF LOAD BALANCING ============== 18222.3 LDB: ============== END OF LOAD BALANCING =============== 18222.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18222.3 LDB: ============= START OF LOAD BALANCING ============== 18222.6 LDB: Largest compute 5795 load 0.021119 is 17.7% of average load 0.119599 LDB: Average compute 0.001340 is 1.1% of average load 0.119599 LDB: TIME 18222.6 LOAD: AVG 0.119599 MAX 0.166115 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.535 MB LDB: TIME 18222.6 LOAD: AVG 0.119599 MAX 0.166115 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.605 MB LDB: TIME 18222.6 LOAD: AVG 0.119599 MAX 0.166115 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.605 MB LDB: ============== END OF LOAD BALANCING =============== 18222.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18222.6 PRESSURE: 6917000 -171.574 13.0037 43.1238 13.0035 -239.818 169.929 43.1232 169.928 -185.97 GPRESSURE: 6917000 -77.922 -18.7134 166.91 94.0306 -203.094 178.912 60.012 210.977 -212.565 PRESSAVG: 6917000 0.212842 -23.8377 9.35697 -23.8377 6.95434 13.3622 9.35697 13.3622 8.88198 GPRESSAVG: 6917000 0.199339 -23.9364 9.63279 -23.9948 7.14535 13.6302 8.74659 13.49 8.99352 TIMING: 6917000 CPU: 18221, 0.00259605/step Wall: 18221, 0.00259605/step, 2.22323 hours remaining, 207.539062 MB of memory in use. ENERGY: 6917000 607.1935 1777.7686 1718.2840 101.0951 -211811.3560 17953.2081 0.0000 0.0000 34544.1822 -155109.6245 299.5851 -189653.8067 -155011.6972 300.2054 -199.1206 -164.5272 561968.0218 5.3497 5.4461 PRESSURE: 6918000 -563.719 33.6284 -58.5996 33.6282 -173.017 -31.2562 -58.5996 -31.2566 -124.513 GPRESSURE: 6918000 -540.028 78.9292 -36.2067 49.5524 -109.603 -31.99 -23.1496 -28.1473 -119.491 PRESSAVG: 6918000 -23.0088 18.7275 -24.4268 18.7275 13.9419 -5.86194 -24.4268 -5.86194 15.8145 GPRESSAVG: 6918000 -22.7419 18.7642 -24.5619 19.1335 13.5577 -5.61048 -24.523 -5.89569 15.7926 TIMING: 6918000 CPU: 18223.6, 0.00259921/step Wall: 18223.6, 0.00259921/step, 2.22522 hours remaining, 207.738281 MB of memory in use. ENERGY: 6918000 614.9081 1781.9513 1739.1777 106.3909 -212188.0194 17919.7460 0.0000 0.0000 34523.1986 -155502.6469 299.4031 -190025.8454 -155411.7503 299.3923 -287.0832 -256.3743 562254.6846 2.2492 2.2028 PRESSURE: 6919000 -65.4851 5.73463 130.324 5.73527 -267.594 70.9872 130.324 70.9865 -184.274 GPRESSURE: 6919000 -59.7127 -0.215312 101.743 74.0579 -184.514 92.5854 58.7969 78.4913 -172.995 PRESSAVG: 6919000 -15.3725 -17.0344 -49.6489 -17.0344 34.6657 -17.2022 -49.6489 -17.2022 0.0862355 GPRESSAVG: 6919000 -15.6952 -16.8237 -49.6396 -17.1105 34.6751 -17.1979 -49.3845 -17.5509 0.391926 TIMING: 6919000 CPU: 18226.2, 0.00256826/step Wall: 18226.2, 0.00256826/step, 2.19801 hours remaining, 207.738281 MB of memory in use. ENERGY: 6919000 614.2252 1804.5173 1712.7631 110.1916 -212195.8674 18133.2387 0.0000 0.0000 34321.6061 -155499.3253 297.6548 -189820.9314 -155401.4421 298.3694 -172.4513 -139.0738 563780.6251 6.4598 6.4573 PRESSURE: 6920000 49.4178 37.4558 70.4227 37.4563 -172.354 3.0703 70.4231 3.07037 -81.2565 GPRESSURE: 6920000 84.2829 -44.8021 85.6228 64.69 -139.046 83.1744 68.8366 4.4512 -59.2363 PRESSAVG: 6920000 -1.87828 1.4562 4.86681 1.45618 4.85843 -6.617 4.86681 -6.61698 -5.94403 GPRESSAVG: 6920000 -1.54472 1.60061 4.66758 1.41246 4.72321 -6.92133 5.26833 -6.03824 -6.27077 TIMING: 6920000 CPU: 18228.8, 0.00259867/step Wall: 18228.8, 0.00259867/step, 2.22331 hours remaining, 207.757812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6920000 583.5443 1822.7671 1727.7554 107.7512 -212260.7450 18111.8715 0.0000 0.0000 34458.6571 -155448.3984 298.8433 -189907.0555 -155359.5993 298.4327 -68.0641 -37.9997 562959.0230 -0.9880 -1.0308 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6920000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6920000 WRITING COORDINATES TO RESTART FILE AT STEP 6920000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6920000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 18232.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 18232.8 LDB: =============== DONE WITH MIGRATION ================ 18232.8 LDB: ============= START OF LOAD BALANCING ============== 18233 LDB: Largest compute 5795 load 0.019701 is 16.5% of average load 0.119621 LDB: Average compute 0.001342 is 1.1% of average load 0.119621 LDB: TIME 18233 LOAD: AVG 0.119621 MAX 0.165713 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.473 MB LDB: TIME 18233 LOAD: AVG 0.119621 MAX 0.165713 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.473 MB LDB: TIME 18233 LOAD: AVG 0.119621 MAX 0.165713 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.473 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18233 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18233 PRESSURE: 6921000 -238.113 -80.0844 -38.7749 -80.0845 -61.2645 24.4348 -38.7759 24.433 -244.471 GPRESSURE: 6921000 -209.407 -41.4006 26.8878 -43.4631 -18.9362 50.4543 -26.23 -52.0827 -201.587 PRESSAVG: 6921000 48.207 29.2806 4.64295 29.2806 -33.5625 -37.3624 4.64296 -37.3624 -11.4363 GPRESSAVG: 6921000 48.1453 29.331 4.75682 29.5428 -33.3008 -36.7991 4.34237 -37.7698 -11.4284 TIMING: 6921000 CPU: 18231.4, 0.00265408/step Wall: 18231.4, 0.00265408/step, 2.26997 hours remaining, 207.816406 MB of memory in use. ENERGY: 6921000 605.3031 1761.4358 1725.0402 118.3348 -212257.3078 18072.9638 0.0000 0.0000 34437.6781 -155536.5520 298.6614 -189974.2301 -155446.3085 299.2412 -181.2828 -143.3101 562437.9495 1.0694 1.1387 PRESSURE: 6922000 -202.127 -12.0448 22.1822 -12.045 -39.0238 147.409 22.1835 147.408 47.4234 GPRESSURE: 6922000 -122.801 -132.996 -49.5338 -10.1921 -29.3718 229.231 51.4076 141.315 60.793 PRESSAVG: 6922000 27.059 -7.89255 -18.7022 -7.89254 -1.13803 -13.3912 -18.7022 -13.3912 -16.509 GPRESSAVG: 6922000 27.1229 -8.26269 -19.0993 -7.66835 -0.948258 -13.8373 -18.603 -12.7946 -16.6158 TIMING: 6922000 CPU: 18234.1, 0.00264132/step Wall: 18234.1, 0.00264132/step, 2.25833 hours remaining, 208.039062 MB of memory in use. ENERGY: 6922000 631.2662 1772.5728 1702.5608 89.1593 -211916.2836 18162.1142 0.0000 0.0000 34268.3444 -155290.2661 297.1929 -189558.6104 -155199.5648 299.3824 -64.5759 -30.4599 561028.9630 3.1373 3.1863 PRESSURE: 6923000 42.1727 -13.6489 49.2828 -13.6493 -81.9816 168.619 49.2833 168.617 -249.121 GPRESSURE: 6923000 64.8324 -42.6391 19.708 -60.127 -26.5748 240.117 129.858 112.686 -221.02 PRESSAVG: 6923000 -1.23762 5.89504 -4.59915 5.89507 15.3868 -2.19765 -4.59915 -2.19761 -43.3135 GPRESSAVG: 6923000 -1.32065 6.2405 -4.60448 5.58739 15.3163 -2.27953 -4.27003 -2.10279 -43.094 TIMING: 6923000 CPU: 18236.6, 0.00257699/step Wall: 18236.6, 0.00257699/step, 2.20261 hours remaining, 208.039062 MB of memory in use. ENERGY: 6923000 629.6747 1769.4150 1712.3843 92.9277 -212464.0118 18307.4077 0.0000 0.0000 34668.8072 -155283.3952 300.6659 -189952.2024 -155191.9433 298.7681 -96.3100 -60.9209 562989.0891 -9.7215 -9.6994 PRESSURE: 6924000 -235.122 36.8199 89.974 36.8208 -151.127 59.2554 89.9741 59.2542 -180.86 GPRESSURE: 6924000 -199.151 22.2145 83.4475 54.1089 -161.195 50.9163 98.2734 75.037 -111.091 PRESSAVG: 6924000 33.7428 4.08972 -7.05515 4.08971 -7.34166 16.5945 -7.05517 16.5945 -11.3398 GPRESSAVG: 6924000 34.0234 4.34471 -6.93906 4.05553 -7.55971 16.8421 -7.02048 15.943 -11.3023 TIMING: 6924000 CPU: 18239.2, 0.00257958/step Wall: 18239.2, 0.00257958/step, 2.20411 hours remaining, 208.242188 MB of memory in use. ENERGY: 6924000 581.1270 1773.3509 1716.3010 112.9318 -212079.0586 17905.8158 0.0000 0.0000 34410.4403 -155579.0919 298.4252 -189989.5322 -155492.7543 299.0915 -189.0363 -157.1457 561059.5306 5.0204 5.0538 LDB: ============= START OF LOAD BALANCING ============== 18243.1 LDB: ============== END OF LOAD BALANCING =============== 18243.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18243.2 LDB: ============= START OF LOAD BALANCING ============== 18243.4 LDB: Largest compute 5795 load 0.021079 is 17.6% of average load 0.119645 LDB: Average compute 0.001344 is 1.1% of average load 0.119645 LDB: TIME 18243.4 LOAD: AVG 0.119645 MAX 0.165758 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.859 MB LDB: TIME 18243.4 LOAD: AVG 0.119645 MAX 0.165758 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.066 MB LDB: TIME 18243.4 LOAD: AVG 0.119645 MAX 0.165758 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.066 MB LDB: ============== END OF LOAD BALANCING =============== 18243.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18243.4 PRESSURE: 6925000 105.944 140.973 -24.6892 140.973 92.554 -57.7062 -24.6896 -57.7049 -20.5256 GPRESSURE: 6925000 133.943 145.724 -69.3878 91.5171 92.8358 -89.2692 34.6862 -26.1971 65.9 PRESSAVG: 6925000 -9.47811 -2.14751 25.7024 -2.14752 -3.40943 -21.595 25.7024 -21.595 19.1637 GPRESSAVG: 6925000 -9.53913 -2.58194 25.3548 -1.88315 -3.41595 -22.122 26.0075 -21.2477 19.391 TIMING: 6925000 CPU: 18241.8, 0.00262577/step Wall: 18241.8, 0.00262577/step, 2.24285 hours remaining, 207.816406 MB of memory in use. ENERGY: 6925000 628.0647 1805.8737 1706.5842 83.6663 -212300.1046 18326.7196 0.0000 0.0000 34791.2471 -154957.9491 301.7277 -189749.1962 -154864.2395 300.1106 59.3242 97.5597 561238.6199 2.0920 2.1453 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6925000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6925000 WRITING COORDINATES TO RESTART FILE AT STEP 6925000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6925000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6926000 220.804 -50.0036 -81.9638 -50.0027 147.195 -57.9467 -81.9628 -57.9457 174.887 GPRESSURE: 6926000 260.078 -87.6053 -168.69 -9.49895 177.219 -70.2775 -14.733 -85.5058 203.684 PRESSAVG: 6926000 34.8479 10.9746 10.4486 10.9746 -20.1329 19.3295 10.4486 19.3294 10.4135 GPRESSAVG: 6926000 34.772 10.9403 10.9407 11.1491 -20.2475 19.2045 9.76681 19.4627 10.3817 TIMING: 6926000 CPU: 18244.4, 0.00259582/step Wall: 18244.4, 0.00259582/step, 2.21654 hours remaining, 208.019531 MB of memory in use. ENERGY: 6926000 609.0948 1767.5568 1716.9475 106.0392 -212316.7960 18476.7842 0.0000 0.0000 34320.4031 -155319.9704 297.6443 -189640.3735 -155218.9955 299.6318 180.9617 213.6604 560633.0231 8.3762 8.3021 PRESSURE: 6927000 98.9395 62.4893 -80.8677 62.49 -22.7377 26.7157 -80.8669 26.7168 94.9104 GPRESSURE: 6927000 140.865 81.5295 -15.4067 101.123 12.5683 93.9838 -115.239 -1.67029 120.342 PRESSAVG: 6927000 -24.1369 -4.6161 -16.8068 -4.61607 32.1152 1.32791 -16.8069 1.32792 -5.78265 GPRESSAVG: 6927000 -24.0031 -4.47404 -16.9032 -4.97495 31.9854 1.61317 -16.2834 1.16033 -5.77125 TIMING: 6927000 CPU: 18247.1, 0.00262339/step Wall: 18247.1, 0.00262339/step, 2.23936 hours remaining, 208.019531 MB of memory in use. ENERGY: 6927000 576.4020 1797.9322 1722.1545 113.8665 -212688.9388 18396.4652 0.0000 0.0000 34447.2397 -155634.8786 298.7443 -190082.1184 -155547.4038 299.1728 57.0374 91.2584 560615.0950 0.7319 0.7370 PRESSURE: 6928000 61.1988 134.839 -88.043 134.839 -83.7527 -61.5333 -88.0424 -61.532 -65.0772 GPRESSURE: 6928000 46.9302 61.5343 -159.494 156.283 -3.41505 -151.227 25.7521 -31.6108 -34.3486 PRESSAVG: 6928000 -14.5171 18.1404 -9.25643 18.1404 31.184 -0.448568 -9.25647 -0.448554 -6.93914 GPRESSAVG: 6928000 -14.2728 18.3842 -9.29014 18.0485 31.0965 -0.219997 -9.34033 -0.102795 -7.2101 TIMING: 6928000 CPU: 18249.6, 0.00257097/step Wall: 18249.6, 0.00257097/step, 2.1939 hours remaining, 208.019531 MB of memory in use. ENERGY: 6928000 581.1942 1808.3262 1714.9291 97.7168 -212622.9281 18238.5773 0.0000 0.0000 34469.2176 -155712.9669 298.9349 -190182.1845 -155623.7082 298.7200 -29.2104 3.0555 560001.6741 3.2426 3.2045 LDB: ============= START OF LOAD BALANCING ============== 18253.6 LDB: ============== END OF LOAD BALANCING =============== 18253.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18253.6 LDB: ============= START OF LOAD BALANCING ============== 18253.8 LDB: Largest compute 5795 load 0.021959 is 18.4% of average load 0.119622 LDB: Average compute 0.001344 is 1.1% of average load 0.119622 LDB: TIME 18253.9 LOAD: AVG 0.119622 MAX 0.165148 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.875 MB LDB: TIME 18253.9 LOAD: AVG 0.119622 MAX 0.165148 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.875 MB LDB: TIME 18253.9 LOAD: AVG 0.119622 MAX 0.165148 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.875 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18253.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18253.9 PRESSURE: 6929000 -28.3335 28.4032 -15.9337 28.4028 82.9615 -61.8554 -15.9328 -61.856 -59.9747 GPRESSURE: 6929000 9.5607 11.7199 -50.0212 3.91532 96.539 -18.9511 40.4766 -79.4404 -18.6943 PRESSAVG: 6929000 -35.5609 -16.2861 -5.20455 -16.2861 49.631 -13.2891 -5.20459 -13.2891 -6.35768 GPRESSAVG: 6929000 -35.7026 -16.755 -5.42896 -15.6065 49.7636 -13.5636 -5.31536 -13.1082 -6.34302 TIMING: 6929000 CPU: 18252.2, 0.00261189/step Wall: 18252.2, 0.00261189/step, 2.22809 hours remaining, 208.585938 MB of memory in use. ENERGY: 6929000 620.1275 1819.7567 1714.2406 119.6747 -212438.8728 18125.5513 0.0000 0.0000 34482.7951 -155556.7268 299.0527 -190039.5219 -155458.5233 298.0134 -1.7822 29.1351 559819.1047 2.5708 2.5727 PRESSURE: 6930000 35.7786 42.5973 97.7988 42.5979 -13.3758 -121.271 97.7989 -121.271 30.0402 GPRESSURE: 6930000 58.0317 89.5443 21.4197 74.7056 36.0512 -41.904 113.519 -181.466 59.3003 PRESSAVG: 6930000 12.1051 7.17232 33.1113 7.17236 -19.6882 -2.09101 33.1113 -2.09096 7.5517 GPRESSAVG: 6930000 12.0725 7.72118 33.6443 6.40792 -19.6781 -1.56331 33.1466 -2.6207 7.54212 TIMING: 6930000 CPU: 18254.9, 0.00265719/step Wall: 18254.9, 0.00265719/step, 2.26599 hours remaining, 208.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6930000 577.6235 1795.2798 1700.2766 104.6817 -212335.1720 18255.3899 0.0000 0.0000 34385.0686 -155516.8519 298.2051 -189901.9205 -155419.9003 298.8575 17.4810 51.1277 560690.3606 -0.0104 -0.0211 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6930000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6930000 WRITING COORDINATES TO RESTART FILE AT STEP 6930000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6930000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6931000 121.84 333.46 -140.975 333.459 -43.2586 18.9202 -140.975 18.9197 126.66 GPRESSURE: 6931000 207.359 319.295 -132.457 289.484 10.1715 75.8531 -169.094 14.0369 82.5975 PRESSAVG: 6931000 13.9359 -2.23767 0.356275 -2.23768 15.4464 2.32853 0.356259 2.3285 -11.2592 GPRESSAVG: 6931000 14.0703 -2.06946 0.0853236 -1.99946 15.2308 1.96531 0.266262 3.06239 -11.0006 TIMING: 6931000 CPU: 18257.5, 0.002599/step Wall: 18257.5, 0.002599/step, 2.21565 hours remaining, 209.042969 MB of memory in use. ENERGY: 6931000 587.8950 1802.4581 1719.4674 96.4536 -212319.7697 18336.0298 0.0000 0.0000 34388.5821 -155388.8838 298.2356 -189777.4659 -155297.9048 298.7479 68.4139 100.0428 562563.0777 6.0410 6.1002 PRESSURE: 6932000 -12.838 130.315 29.7318 130.314 58.457 211.365 29.7323 211.366 -296.326 GPRESSURE: 6932000 23.3999 172.223 8.46308 192.565 67.9927 187.172 -71.635 174.04 -240.134 PRESSAVG: 6932000 23.472 30.8473 2.35881 30.8473 -42.1183 21.2045 2.35882 21.2045 15.7324 GPRESSAVG: 6932000 23.2385 30.5438 2.12922 31.1642 -41.895 20.9355 2.46604 20.9374 15.7404 TIMING: 6932000 CPU: 18260.1, 0.00257846/step Wall: 18260.1, 0.00257846/step, 2.19742 hours remaining, 209.042969 MB of memory in use. ENERGY: 6932000 623.5831 1808.5406 1739.5097 101.1572 -212281.2730 18152.2855 0.0000 0.0000 34317.8562 -155538.3406 297.6222 -189856.1968 -155450.5594 298.7299 -83.5691 -49.5805 560747.1338 -0.9713 -0.9720 LDB: ============= START OF LOAD BALANCING ============== 18264 LDB: ============== END OF LOAD BALANCING =============== 18264 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18264 LDB: ============= START OF LOAD BALANCING ============== 18264.3 LDB: Largest compute 5795 load 0.021197 is 17.7% of average load 0.119575 LDB: Average compute 0.001344 is 1.1% of average load 0.119575 LDB: TIME 18264.3 LOAD: AVG 0.119575 MAX 0.16578 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.867 MB LDB: TIME 18264.3 LOAD: AVG 0.119575 MAX 0.16578 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.07 MB LDB: TIME 18264.3 LOAD: AVG 0.119575 MAX 0.16578 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.07 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18264.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18264.3 PRESSURE: 6933000 198.862 -45.7801 43.7725 -45.7815 69.9621 -55.4514 43.7737 -55.4504 -63.2627 GPRESSURE: 6933000 212.118 -19.0583 21.4246 -64.8254 123.35 -53.7969 93.0827 9.30342 -33.9575 PRESSAVG: 6933000 -18.1008 17.9981 -2.28545 17.9981 12.5849 -8.05674 -2.28549 -8.05673 7.23081 GPRESSAVG: 6933000 -18.0024 17.9205 -2.01012 17.8892 12.6073 -7.90751 -2.40936 -7.98658 7.16516 TIMING: 6933000 CPU: 18262.7, 0.00262162/step Wall: 18262.7, 0.00262162/step, 2.23347 hours remaining, 209.398438 MB of memory in use. ENERGY: 6933000 605.9456 1759.6884 1729.5270 114.1546 -212580.9948 18463.8048 0.0000 0.0000 34467.9408 -155439.9336 298.9239 -189907.8744 -155342.6820 298.6413 68.5204 100.5033 561308.8487 0.5716 0.5900 PRESSURE: 6934000 -29.1974 52.6834 -44.1271 52.6835 85.5125 36.2843 -44.1268 36.2837 16.5687 GPRESSURE: 6934000 8.18955 53.3691 -23.6073 162.562 87.8551 35.7521 -73.7714 -37.794 75.1143 PRESSAVG: 6934000 21.0356 -24.0225 10.2701 -24.0226 -6.84136 -5.74293 10.2701 -5.74291 -10.2878 GPRESSAVG: 6934000 20.9982 -23.898 10.0895 -23.9577 -6.69826 -5.72667 10.2237 -6.0777 -10.3514 TIMING: 6934000 CPU: 18265.3, 0.00257769/step Wall: 18265.3, 0.00257769/step, 2.19533 hours remaining, 209.464844 MB of memory in use. ENERGY: 6934000 616.2874 1817.6950 1699.7898 91.2473 -212581.9163 18449.8111 0.0000 0.0000 34602.8135 -155304.2723 300.0935 -189907.0858 -155214.6208 299.2465 24.2946 57.0530 561289.3911 1.3021 1.3162 PRESSURE: 6935000 -21.1204 -188.603 25.896 -188.602 302.917 46.3446 25.8953 46.3435 210.71 GPRESSURE: 6935000 -8.22289 -201.628 24.956 -221.341 346.479 143.789 97.339 -21.7283 258.94 PRESSAVG: 6935000 28.584 9.53467 -5.90503 9.53461 -33.3293 -20.9388 -5.90502 -20.9387 11.2973 GPRESSAVG: 6935000 28.4082 9.72187 -5.5307 9.05126 -33.4103 -20.5562 -6.18925 -21.0072 11.5005 TIMING: 6935000 CPU: 18267.9, 0.002581/step Wall: 18267.9, 0.002581/step, 2.19743 hours remaining, 209.464844 MB of memory in use. ENERGY: 6935000 592.0431 1785.7488 1714.7956 115.6893 -212509.4432 18492.6164 0.0000 0.0000 34500.1575 -155308.3925 299.2033 -189808.5500 -155217.4529 299.5086 164.1689 199.0656 560252.3639 2.1840 2.1661 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6935000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6935000 WRITING COORDINATES TO RESTART FILE AT STEP 6935000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6935000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6936000 43.4292 -63.0428 -13.7154 -63.0419 170.915 -176.136 -13.7161 -176.136 -18.5317 GPRESSURE: 6936000 107.187 -88.8713 7.94377 -103.393 181.168 -81.122 -75.7965 -177.383 7.81738 PRESSAVG: 6936000 -8.88943 -7.07994 4.96471 -7.07992 -0.14817 2.26881 4.96469 2.26882 15.6465 GPRESSAVG: 6936000 -8.76975 -7.0354 4.885 -7.00874 -0.306008 2.22274 4.87154 2.5457 15.6944 TIMING: 6936000 CPU: 18270.6, 0.00269734/step Wall: 18270.6, 0.00269734/step, 2.29574 hours remaining, 209.464844 MB of memory in use. ENERGY: 6936000 609.9880 1755.4734 1731.0823 102.6619 -212905.5925 18540.0162 0.0000 0.0000 34617.3244 -155549.0463 300.2194 -190166.3706 -155452.2667 299.5667 65.2710 98.7242 560538.1781 2.2030 2.2062 LDB: ============= START OF LOAD BALANCING ============== 18274.5 LDB: ============== END OF LOAD BALANCING =============== 18274.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18274.5 LDB: ============= START OF LOAD BALANCING ============== 18274.8 LDB: Largest compute 5795 load 0.020911 is 17.5% of average load 0.119696 LDB: Average compute 0.001340 is 1.1% of average load 0.119696 LDB: TIME 18274.8 LOAD: AVG 0.119696 MAX 0.163386 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 210.383 MB LDB: TIME 18274.8 LOAD: AVG 0.119696 MAX 0.163386 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.457 MB LDB: TIME 18274.8 LOAD: AVG 0.119696 MAX 0.163386 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.457 MB LDB: ============== END OF LOAD BALANCING =============== 18274.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18274.8 PRESSURE: 6937000 -144.788 -57.9439 -114.882 -57.9431 34.0455 -38.0521 -114.883 -38.051 -33.4064 GPRESSURE: 6937000 -150.9 -12.9354 -91.3575 -116.352 79.5741 -97.9966 -122.993 26.8372 27.461 PRESSAVG: 6937000 3.17283 0.178985 -10.3977 0.179004 -15.7161 -16.5458 -10.3977 -16.5458 14.6344 GPRESSAVG: 6937000 3.04581 0.413333 -10.8965 0.357758 -15.7928 -16.4631 -9.67233 -16.2751 14.931 TIMING: 6937000 CPU: 18273.2, 0.00259661/step Wall: 18273.2, 0.00259661/step, 2.20929 hours remaining, 207.558594 MB of memory in use. ENERGY: 6937000 639.6826 1798.4842 1729.9048 96.2374 -212520.8214 18356.5173 0.0000 0.0000 34498.1824 -155401.8126 299.1861 -189899.9950 -155307.0134 299.2970 -48.0498 -14.6217 561723.3626 0.6971 0.7280 PRESSURE: 6938000 -90.5335 14.2119 -86.9042 14.2119 108.835 -213.528 -86.9059 -213.527 205.268 GPRESSURE: 6938000 -89.5714 67.1724 -74.8068 21.7446 169.387 -255.199 -39.2824 -182.059 228.517 PRESSAVG: 6938000 -35.4444 28.3498 -0.297058 28.3499 39.8162 -15.642 -0.297078 -15.6419 14.677 GPRESSAVG: 6938000 -35.3633 28.3847 -0.273155 28.2646 39.9672 -15.4721 -0.596381 -16.0652 14.6489 TIMING: 6938000 CPU: 18275.7, 0.00258036/step Wall: 18275.7, 0.00258036/step, 2.19474 hours remaining, 207.761719 MB of memory in use. ENERGY: 6938000 616.3866 1755.1101 1688.7816 101.3351 -212139.9665 18247.2912 0.0000 0.0000 34564.2796 -155166.7823 299.7594 -189731.0619 -155067.6956 299.3198 74.5232 102.7774 562730.6155 6.3496 6.4176 PRESSURE: 6939000 135.46 56.2979 -105.322 56.2973 133.778 122.176 -105.323 122.177 -33.8838 GPRESSURE: 6939000 202.116 -67.3797 -96.8274 78.0455 176.134 86.6224 -67.1197 142.05 -39.9334 PRESSAVG: 6939000 21.0056 13.6432 -3.03546 13.6432 -14.9573 -8.55949 -3.03545 -8.55953 -2.54554 GPRESSAVG: 6939000 20.9037 13.5769 -2.83406 13.5103 -15.129 -8.68413 -2.95768 -8.36394 -2.30778 TIMING: 6939000 CPU: 18278.4, 0.00261367/step Wall: 18278.4, 0.00261367/step, 2.22234 hours remaining, 207.761719 MB of memory in use. ENERGY: 6939000 639.0633 1834.6669 1731.0581 99.2314 -212834.7989 18637.8152 0.0000 0.0000 34549.1864 -155343.7776 299.6285 -189892.9640 -155252.8581 299.3078 78.4513 112.7721 561576.5293 1.1676 1.1557 PRESSURE: 6940000 -14.502 -124.337 -125.796 -124.339 97.097 -163.883 -125.797 -163.883 -20.5942 GPRESSURE: 6940000 18.106 -123.75 -23.008 -104.352 152.506 -81.6151 -47.544 -146.939 -18.3993 PRESSAVG: 6940000 8.52936 2.4296 4.39644 2.42957 27.5395 7.78992 4.39643 7.78992 -24.4796 GPRESSAVG: 6940000 8.5069 2.41606 4.10108 2.65611 27.286 8.03874 4.22725 7.67425 -24.7805 TIMING: 6940000 CPU: 18281, 0.00260062/step Wall: 18281, 0.00260062/step, 2.21053 hours remaining, 207.761719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6940000 618.6922 1742.7307 1725.7492 105.0111 -212257.9208 18417.2280 0.0000 0.0000 34191.9933 -155456.5163 296.5307 -189648.5097 -155362.1624 299.4920 20.6669 50.7375 562900.2488 3.8631 3.6708 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6940000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6940000 WRITING COORDINATES TO RESTART FILE AT STEP 6940000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6940000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 18284.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 18284.9 LDB: =============== DONE WITH MIGRATION ================ 18284.9 LDB: ============= START OF LOAD BALANCING ============== 18285.2 LDB: Largest compute 5795 load 0.021016 is 17.6% of average load 0.119654 LDB: Average compute 0.001337 is 1.1% of average load 0.119654 LDB: TIME 18285.2 LOAD: AVG 0.119654 MAX 0.16572 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.559 MB LDB: TIME 18285.2 LOAD: AVG 0.119654 MAX 0.16572 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.562 MB LDB: TIME 18285.2 LOAD: AVG 0.119654 MAX 0.16572 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.562 MB LDB: ============== END OF LOAD BALANCING =============== 18285.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18285.2 PRESSURE: 6941000 -71.4445 16.2182 101.272 16.2175 -7.73573 -68.622 101.273 -68.6216 128.696 GPRESSURE: 6941000 3.39038 28.0691 115.737 25.3446 21.3352 -101.53 122.869 -29.2533 110.272 PRESSAVG: 6941000 -2.39602 -2.73607 -13.9109 -2.73607 17.8711 13.6542 -13.9109 13.6543 -0.0211606 GPRESSAVG: 6941000 -2.24198 -2.78496 -13.6236 -2.78092 17.6453 13.5489 -14.033 13.6108 -0.187012 TIMING: 6941000 CPU: 18283.6, 0.00262006/step Wall: 18283.6, 0.00262006/step, 2.22632 hours remaining, 207.796875 MB of memory in use. ENERGY: 6941000 614.9242 1755.3401 1741.6721 101.8131 -212116.7546 18143.3691 0.0000 0.0000 34557.8259 -155201.8101 299.7034 -189759.6360 -155106.3851 299.2928 16.5053 44.9991 562170.9156 5.1513 5.0721 PRESSURE: 6942000 14.5556 92.3691 -5.63735 92.3681 75.3669 15.0252 -5.63807 15.0252 268.797 GPRESSURE: 6942000 16.7206 92.2192 -6.76129 182.548 121.115 120.995 30.3159 25.6734 335.378 PRESSAVG: 6942000 -27.3028 -2.29795 -26.1305 -2.29791 5.72866 -22.4753 -26.1305 -22.4753 14.6978 GPRESSAVG: 6942000 -27.6418 -2.6564 -26.1934 -2.29522 5.97745 -22.4505 -26.1574 -22.566 15.0425 TIMING: 6942000 CPU: 18286.2, 0.00258947/step Wall: 18286.2, 0.00258947/step, 2.19961 hours remaining, 208.089844 MB of memory in use. ENERGY: 6942000 610.1931 1839.1540 1717.4434 104.9727 -212466.7940 18524.7083 0.0000 0.0000 34611.7219 -155058.6006 300.1708 -189670.3225 -154968.8092 300.1658 119.5732 157.7376 561949.4365 -2.2921 -2.2073 PRESSURE: 6943000 -140.145 169.253 107.994 169.254 -357.091 197.395 107.994 197.396 -136.334 GPRESSURE: 6943000 -75.1279 191.573 111.762 235.084 -355.652 153.535 72.1296 293.638 -93.5036 PRESSAVG: 6943000 11.0926 10.6937 13.9472 10.6937 -9.64561 -16.5944 13.9472 -16.5944 -10.9532 GPRESSAVG: 6943000 11.0234 10.9181 13.7278 11.0193 -9.57466 -16.9421 14.1154 -15.8855 -11.3307 TIMING: 6943000 CPU: 18288.7, 0.00258325/step Wall: 18288.7, 0.00258325/step, 2.19361 hours remaining, 208.089844 MB of memory in use. ENERGY: 6943000 610.9526 1752.6578 1714.3078 93.4200 -211746.2993 17904.9456 0.0000 0.0000 34359.8478 -155310.1677 297.9864 -189670.0155 -155218.3930 299.4953 -211.1900 -174.7613 562025.9895 -3.1688 -3.2940 PRESSURE: 6944000 -56.9853 65.6948 89.9323 65.6945 14.4033 -53.6924 89.9323 -53.6917 102.791 GPRESSURE: 6944000 -11.9204 19.4941 175.712 33.3197 54.4233 -26.0284 32.1117 -19.8436 104.856 PRESSAVG: 6944000 8.72319 16.2511 33.2047 16.2511 37.3843 2.53459 33.2047 2.53461 -42.4623 GPRESSAVG: 6944000 8.81433 16.2025 33.5661 16.1057 37.2514 2.42841 33.0523 2.54321 -42.3399 TIMING: 6944000 CPU: 18291.3, 0.00257902/step Wall: 18291.3, 0.00257902/step, 2.1893 hours remaining, 208.089844 MB of memory in use. ENERGY: 6944000 599.7032 1781.5424 1736.6198 109.9177 -212279.5911 18284.5249 0.0000 0.0000 34445.7201 -155321.5630 298.7311 -189767.2830 -155232.0256 299.9514 20.0696 49.1196 561245.9634 1.2151 1.2419 LDB: ============= START OF LOAD BALANCING ============== 18295.3 LDB: ============== END OF LOAD BALANCING =============== 18295.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18295.3 LDB: ============= START OF LOAD BALANCING ============== 18295.5 LDB: Largest compute 5795 load 0.021349 is 17.8% of average load 0.119676 LDB: Average compute 0.001338 is 1.1% of average load 0.119676 LDB: TIME 18295.5 LOAD: AVG 0.119676 MAX 0.167329 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.07 MB LDB: TIME 18295.5 LOAD: AVG 0.119676 MAX 0.167329 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.07 MB LDB: TIME 18295.5 LOAD: AVG 0.119676 MAX 0.167329 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.07 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18295.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18295.5 PRESSURE: 6945000 57.1469 -68.1621 6.1772 -68.1623 -140.926 -94.9537 6.17715 -94.9537 -281.718 GPRESSURE: 6945000 104.768 50.9915 -48.7464 -90.1858 -176.986 -125.256 33.3758 -47.2814 -190.823 PRESSAVG: 6945000 17.0059 -13.4871 -19.3281 -13.4871 -21.1726 -1.9613 -19.3282 -1.96132 8.05703 GPRESSAVG: 6945000 17.2036 -13.237 -19.3628 -13.3674 -21.0897 -2.12433 -19.2548 -2.16516 7.81702 TIMING: 6945000 CPU: 18293.9, 0.00260236/step Wall: 18293.9, 0.00260236/step, 2.20839 hours remaining, 211.503906 MB of memory in use. ENERGY: 6945000 630.1276 1797.2047 1724.1435 103.5233 -211789.1120 18069.2966 0.0000 0.0000 34444.1800 -155020.6364 298.7178 -189464.8164 -154934.9628 299.8371 -121.8323 -87.6805 561927.6374 1.2968 1.3103 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6945000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6945000 WRITING COORDINATES TO RESTART FILE AT STEP 6945000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6945000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6946000 -163.662 -136.146 98.9165 -136.144 51.3406 -106.914 98.9173 -106.914 -153.683 GPRESSURE: 6946000 -151.447 -120.615 99.0355 -119.563 60.6038 -146.578 80.4571 27.201 -82.4559 PRESSAVG: 6946000 7.46004 21.2352 28.8156 21.2352 -5.16717 -12.2337 28.8156 -12.2337 5.93871 GPRESSAVG: 6946000 7.35132 21.239 28.8691 20.7403 -5.23815 -12.2439 28.7834 -12.128 6.33975 TIMING: 6946000 CPU: 18296.5, 0.00259397/step Wall: 18296.5, 0.00259397/step, 2.20055 hours remaining, 211.574219 MB of memory in use. ENERGY: 6946000 614.4568 1781.4220 1690.9391 106.1653 -211717.7995 17895.1112 0.0000 0.0000 34636.1982 -154993.5069 300.3831 -189629.7051 -154908.6361 300.5841 -88.6682 -57.7663 561937.2914 2.7439 2.8176 PRESSURE: 6947000 98.2192 61.1775 -137.344 61.1767 163.445 -139.922 -137.345 -139.922 -102.077 GPRESSURE: 6947000 128.397 -27.9928 -73.6488 93.9816 209.639 -34.2829 -81.9359 -166.153 -79.8581 PRESSAVG: 6947000 -24.7991 -16.1117 -3.13133 -16.1117 12.5161 -53.5945 -3.13133 -53.5944 27.2162 GPRESSAVG: 6947000 -24.6392 -16.1425 -3.286 -16.0061 12.5781 -53.4807 -3.35451 -53.9323 27.0166 TIMING: 6947000 CPU: 18299.1, 0.00258108/step Wall: 18299.1, 0.00258108/step, 2.1889 hours remaining, 211.574219 MB of memory in use. ENERGY: 6947000 561.2046 1797.7553 1723.7034 104.4220 -212081.2041 18097.1880 0.0000 0.0000 34774.4569 -155022.4739 301.5821 -189796.9308 -154919.0440 299.6702 53.1957 86.0593 560853.6243 4.9777 4.9852 PRESSURE: 6948000 -139.167 5.67641 8.78896 5.67891 -91.5713 245.941 8.78777 245.94 -175.547 GPRESSURE: 6948000 -31.0424 -1.27127 -57.6854 10.2694 -128.418 210.917 40.1677 230.759 -138.176 PRESSAVG: 6948000 29.3248 -6.2542 -12.1475 -6.2542 -9.2594 -20.8277 -12.1475 -20.8277 -15.9737 GPRESSAVG: 6948000 29.475 -5.73492 -12.3399 -6.33794 -9.31018 -21.037 -12.2511 -20.5695 -16.294 TIMING: 6948000 CPU: 18301.7, 0.0025754/step Wall: 18301.7, 0.0025754/step, 2.18337 hours remaining, 211.574219 MB of memory in use. ENERGY: 6948000 597.7656 1743.5650 1707.9437 102.2556 -211893.2973 17987.9394 0.0000 0.0000 34711.7287 -155042.0993 301.0381 -189753.8280 -154952.9155 300.0981 -135.4285 -99.2123 562222.6255 1.3639 1.2903 LDB: ============= START OF LOAD BALANCING ============== 18305.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 18305.6 LDB: =============== DONE WITH MIGRATION ================ 18305.6 LDB: ============= START OF LOAD BALANCING ============== 18305.9 LDB: Largest compute 5795 load 0.020760 is 17.3% of average load 0.119691 LDB: Average compute 0.001335 is 1.1% of average load 0.119691 LDB: TIME 18305.9 LOAD: AVG 0.119691 MAX 0.166384 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.02 MB LDB: TIME 18305.9 LOAD: AVG 0.119691 MAX 0.166384 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.02 MB LDB: TIME 18305.9 LOAD: AVG 0.119691 MAX 0.166384 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.02 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18305.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18305.9 PRESSURE: 6949000 47.3914 59.3512 77.4041 59.3514 -179.613 170.095 77.4035 170.096 41.4093 GPRESSURE: 6949000 116.186 77.6186 180.395 50.7221 -118.511 184.781 122.302 156.153 19.7204 PRESSAVG: 6949000 -24.9894 11.6163 -31.8692 11.6163 -18.8615 22.3328 -31.8692 22.3328 40.0055 GPRESSAVG: 6949000 -25.4279 11.2644 -32.0309 11.5575 -18.7228 22.2203 -31.5366 22.1798 40.1535 TIMING: 6949000 CPU: 18304.3, 0.00258604/step Wall: 18304.3, 0.00258604/step, 2.19167 hours remaining, 207.816406 MB of memory in use. ENERGY: 6949000 592.4321 1791.4480 1732.8013 105.6791 -212101.5661 18189.6458 0.0000 0.0000 34419.9759 -155269.5839 298.5079 -189689.5598 -155177.1562 299.3500 -30.2706 5.7984 562620.8592 -1.2818 -1.3324 PRESSURE: 6950000 10.9982 139.029 46.8016 139.029 -79.0925 -3.73267 46.8023 -3.73195 28.3099 GPRESSURE: 6950000 79.2701 171.638 -10.6555 18.769 -48.4247 -7.1266 43.095 -31.3024 49.2943 PRESSAVG: 6950000 -19.0527 -12.6457 10.1026 -12.6457 -8.64095 -4.27728 10.1026 -4.27734 29.1845 GPRESSAVG: 6950000 -18.82 -13.2794 10.2164 -12.1028 -8.59928 -4.02976 9.90904 -4.30045 29.0062 TIMING: 6950000 CPU: 18306.8, 0.002565/step Wall: 18306.8, 0.002565/step, 2.17313 hours remaining, 208.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6950000 588.7935 1835.8001 1713.8113 106.7160 -212679.6291 18391.2801 0.0000 0.0000 34603.9003 -155439.3278 300.1030 -190043.2281 -155352.1690 299.2402 -13.2615 26.7132 561632.7930 0.4970 0.5290 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6950000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6950000 WRITING COORDINATES TO RESTART FILE AT STEP 6950000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6950000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6951000 -50.3457 4.56626 39.3959 4.56623 183.143 -79.8259 39.3946 -79.8256 12.7112 GPRESSURE: 6951000 22.6018 46.6437 90.6921 14.7295 194.926 -58.1292 56.0206 -103.547 21.546 PRESSAVG: 6951000 -12.8686 -22.2978 -7.65145 -22.2978 -9.20796 -26.7354 -7.65146 -26.7354 29.0249 GPRESSAVG: 6951000 -13.0957 -21.3901 -7.5085 -22.9724 -9.36986 -26.8428 -7.62745 -26.3318 29.3133 TIMING: 6951000 CPU: 18310.1, 0.00323699/step Wall: 18310.1, 0.00323699/step, 2.74155 hours remaining, 208.019531 MB of memory in use. ENERGY: 6951000 610.9540 1813.7561 1677.8307 104.0970 -212307.1624 18294.0326 0.0000 0.0000 34621.2356 -155185.2565 300.2533 -189806.4921 -155095.8098 299.4596 48.5028 79.6914 561043.6208 2.3161 2.2826 PRESSURE: 6952000 -172.864 -201.585 109.034 -201.583 41.514 70.3802 109.033 70.3795 -154.337 GPRESSURE: 6952000 -170.352 -205.482 32.2829 -211.006 66.6869 4.14962 77.306 102.854 -85.5577 PRESSAVG: 6952000 58.1405 -43.0002 -2.54024 -43.0002 -2.85611 -13.8467 -2.54023 -13.8466 -44.647 GPRESSAVG: 6952000 57.9041 -43.3114 -2.41747 -43.0142 -2.6292 -13.6598 -2.54539 -14.479 -44.5375 TIMING: 6952000 CPU: 18312.7, 0.00258668/step Wall: 18312.7, 0.00258668/step, 2.19005 hours remaining, 208.019531 MB of memory in use. ENERGY: 6952000 591.6802 1784.4043 1712.5855 113.0600 -211978.3499 18066.0331 0.0000 0.0000 34379.3552 -155331.2318 298.1556 -189710.5869 -155238.4339 299.1859 -95.2292 -63.0742 561410.6130 3.5458 3.5791 LDB: ============= START OF LOAD BALANCING ============== 18316.6 LDB: ============== END OF LOAD BALANCING =============== 18316.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18316.6 LDB: ============= START OF LOAD BALANCING ============== 18316.8 LDB: Largest compute 5795 load 0.021000 is 17.5% of average load 0.119677 LDB: Average compute 0.001335 is 1.1% of average load 0.119677 LDB: TIME 18316.8 LOAD: AVG 0.119677 MAX 0.168014 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.387 MB LDB: TIME 18316.8 LOAD: AVG 0.119677 MAX 0.168014 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.391 MB LDB: TIME 18316.8 LOAD: AVG 0.119677 MAX 0.168014 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.391 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18316.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18316.8 PRESSURE: 6953000 143.49 -215.192 56.2888 -215.193 183.959 8.94494 56.2883 8.94455 -221.049 GPRESSURE: 6953000 54.1785 -241.697 76.9727 -167.795 261.34 81.8102 60.9238 -48.4312 -91.1219 PRESSAVG: 6953000 36.4325 -22.12 -9.04297 -22.1201 -19.2421 -0.0813872 -9.04294 -0.0814192 -11.4545 GPRESSAVG: 6953000 36.6501 -21.9022 -9.54077 -21.9031 -19.2458 -0.444108 -8.91976 -0.063471 -11.5706 TIMING: 6953000 CPU: 18315.2, 0.00258815/step Wall: 18315.2, 0.00258815/step, 2.19058 hours remaining, 209.792969 MB of memory in use. ENERGY: 6953000 571.5495 1782.7685 1695.0592 107.6426 -212247.6704 18362.8055 0.0000 0.0000 34542.5662 -155185.2790 299.5710 -189727.8452 -155096.0565 299.3228 35.4666 74.7987 561293.9739 1.9120 1.9446 PRESSURE: 6954000 127.064 -107.265 -85.6266 -107.266 127.866 40.9774 -85.6259 40.9784 23.3581 GPRESSURE: 6954000 179.096 -99.5361 -73.9217 -81.2846 107.103 36.9256 -84.0259 28.1494 94.2097 PRESSAVG: 6954000 51.3681 -1.73492 -8.83395 -1.7349 -42.3016 -1.90928 -8.83395 -1.90927 -2.61976 GPRESSAVG: 6954000 51.0153 -2.16274 -8.53349 -1.51135 -41.9693 -1.69619 -9.35962 -2.02753 -2.79256 TIMING: 6954000 CPU: 18317.8, 0.00257929/step Wall: 18317.8, 0.00257929/step, 2.18237 hours remaining, 209.996094 MB of memory in use. ENERGY: 6954000 605.6019 1714.5443 1723.9009 102.4488 -212164.8165 18454.0784 0.0000 0.0000 34424.7528 -155139.4893 298.5493 -189564.2422 -155049.6177 299.3687 92.7629 126.8028 560910.9420 2.1489 2.0845 PRESSURE: 6955000 -135.168 -93.6231 51.304 -93.6231 95.5867 130.257 51.3043 130.258 -33.2713 GPRESSURE: 6955000 -67.2488 -112.587 83.7544 -55.8403 106.408 84.9661 53.8337 138.121 -9.5053 PRESSAVG: 6955000 3.10841 1.29297 -4.35101 1.29299 -27.8772 -5.65082 -4.35098 -5.65083 20.4469 GPRESSAVG: 6955000 3.20545 1.86365 -4.179 0.86417 -28.4335 -5.70266 -3.95632 -5.47839 20.8165 TIMING: 6955000 CPU: 18320.4, 0.00256924/step Wall: 18320.4, 0.00256924/step, 2.17315 hours remaining, 209.996094 MB of memory in use. ENERGY: 6955000 575.0753 1791.5312 1693.4889 96.8441 -212863.4803 18448.4933 0.0000 0.0000 34431.0250 -155827.0224 298.6037 -190258.0475 -155728.0855 298.9523 -24.2843 9.8847 561487.9086 -1.4406 -1.4705 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6955000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6955000 WRITING COORDINATES TO RESTART FILE AT STEP 6955000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6955000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6956000 150.543 106.364 100.251 106.364 130.464 -119.598 100.251 -119.601 -93.0256 GPRESSURE: 6956000 162.641 108.196 115.462 110.944 179.028 -118.879 129.27 -154.275 -41.4436 PRESSAVG: 6956000 16.9723 -11.9621 40.6829 -11.9621 -17.9155 -8.15467 40.6829 -8.15462 -11.6813 GPRESSAVG: 6956000 16.9674 -11.8412 40.6522 -12.4536 -17.4252 -7.8438 40.5888 -8.90561 -11.929 TIMING: 6956000 CPU: 18323, 0.00259107/step Wall: 18323, 0.00259107/step, 2.19089 hours remaining, 209.996094 MB of memory in use. ENERGY: 6956000 635.5641 1777.9684 1681.1480 99.8602 -212905.0862 18636.1067 0.0000 0.0000 34415.7674 -155658.6714 298.4714 -190074.4387 -155565.9416 298.2612 62.6605 100.0753 561657.0379 -4.2082 -4.1289 LDB: ============= START OF LOAD BALANCING ============== 18326.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 18326.9 LDB: =============== DONE WITH MIGRATION ================ 18326.9 LDB: ============= START OF LOAD BALANCING ============== 18327.2 LDB: Largest compute 5795 load 0.022676 is 18.9% of average load 0.119725 LDB: Average compute 0.001336 is 1.1% of average load 0.119725 LDB: TIME 18327.2 LOAD: AVG 0.119725 MAX 0.168494 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.875 MB LDB: TIME 18327.2 LOAD: AVG 0.119725 MAX 0.168494 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.992 MB LDB: TIME 18327.2 LOAD: AVG 0.119725 MAX 0.168494 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.992 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18327.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18327.2 PRESSURE: 6957000 186.979 28.3215 10.6219 28.3206 1.51066 194.693 10.6218 194.695 -77.3946 GPRESSURE: 6957000 190.301 26.9686 35.1117 50.4746 31.7854 207.586 -6.03662 165.339 -23.314 PRESSAVG: 6957000 3.10412 32.0401 -11.9011 32.0401 18.8629 -0.956574 -11.9011 -0.95662 -24.972 GPRESSAVG: 6957000 2.97178 31.7123 -11.7444 32.4795 18.7566 -1.20263 -11.8401 -0.0685082 -24.9929 TIMING: 6957000 CPU: 18325.6, 0.00261525/step Wall: 18325.6, 0.00261525/step, 2.21061 hours remaining, 207.945312 MB of memory in use. ENERGY: 6957000 605.4437 1764.1208 1700.2566 91.9109 -212769.9560 18442.5285 0.0000 0.0000 34502.0906 -155663.6048 299.2200 -190165.6954 -155573.1640 298.3854 37.0317 66.2574 561592.8561 -1.0017 -1.0882 PRESSURE: 6958000 160.176 102.698 -17.7784 102.697 101.334 63.6108 -17.778 63.6116 -19.8156 GPRESSURE: 6958000 173.473 -23.8693 -49.2039 172.832 154.811 51.7013 2.09228 86.029 6.22321 PRESSAVG: 6958000 22.2697 22.5352 4.09716 22.5353 4.97602 19.6935 4.09714 19.6935 -30.684 GPRESSAVG: 6958000 22.4662 22.354 4.18272 22.7552 4.97288 19.6127 3.72271 19.39 -30.8334 TIMING: 6958000 CPU: 18328.2, 0.00258368/step Wall: 18328.2, 0.00258368/step, 2.18321 hours remaining, 208.312500 MB of memory in use. ENERGY: 6958000 600.1857 1782.7145 1697.7718 100.0911 -212217.1561 18247.2246 0.0000 0.0000 34695.9613 -155093.2072 300.9014 -189789.1684 -154996.8190 298.9350 80.5647 111.5022 561222.2690 -1.1461 -1.1314 PRESSURE: 6959000 93.3935 -108.784 113.191 -108.786 -2.25478 71.5329 113.19 71.5318 198.264 GPRESSURE: 6959000 109.386 -108.497 151.977 -157.054 39.8839 5.39385 61.6858 114.018 231.246 PRESSAVG: 6959000 29.4214 -2.79213 9.40832 -2.79217 21.6682 19.8935 9.40829 19.8935 -37.9186 GPRESSAVG: 6959000 29.002 -2.48556 9.49541 -2.8424 21.7113 20.4178 9.72844 19.7477 -37.4338 TIMING: 6959000 CPU: 18330.8, 0.00258303/step Wall: 18330.8, 0.00258303/step, 2.18195 hours remaining, 208.312500 MB of memory in use. ENERGY: 6959000 583.2990 1777.2692 1700.0390 85.6065 -212102.1400 18212.0792 0.0000 0.0000 34622.2474 -155121.5998 300.2621 -189743.8472 -155038.2059 299.9437 96.4675 126.8387 561254.0686 4.3903 4.4265 PRESSURE: 6960000 52.0565 83.7383 -43.1759 83.7372 -122.127 63.5544 -43.1754 63.5554 -7.12534 GPRESSURE: 6960000 34.0353 89.2654 -78.5918 130.935 -40.2653 139.705 68.4641 74.6465 22.6038 PRESSAVG: 6960000 19.9775 -7.50839 20.5915 -7.50842 6.2388 11.9134 20.5916 11.9134 -17.4928 GPRESSAVG: 6960000 20.2438 -7.32145 20.2056 -7.63367 6.42573 11.6267 20.4308 12.3558 -17.7464 TIMING: 6960000 CPU: 18333.4, 0.00259888/step Wall: 18333.4, 0.00259888/step, 2.19461 hours remaining, 208.312500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6960000 597.5172 1813.9301 1709.2668 103.2413 -211815.5941 18163.3963 0.0000 0.0000 34308.0907 -155120.1518 297.5376 -189428.2425 -155036.5018 299.2552 -25.7320 5.4579 562617.1239 2.9078 2.9744 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6960000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6960000 WRITING COORDINATES TO RESTART FILE AT STEP 6960000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6960000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 18337.3 LDB: ============== END OF LOAD BALANCING =============== 18337.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18337.3 LDB: ============= START OF LOAD BALANCING ============== 18337.6 LDB: Largest compute 5795 load 0.021643 is 18.1% of average load 0.119669 LDB: Average compute 0.001337 is 1.1% of average load 0.119669 LDB: TIME 18337.6 LOAD: AVG 0.119669 MAX 0.16776 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.789 MB LDB: TIME 18337.6 LOAD: AVG 0.119669 MAX 0.16776 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.859 MB LDB: TIME 18337.6 LOAD: AVG 0.119669 MAX 0.16776 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.859 MB LDB: ============== END OF LOAD BALANCING =============== 18337.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18337.6 PRESSURE: 6961000 -54.4878 158.196 48.3318 158.194 -84.665 -17.8609 48.3308 -17.8607 -20.7065 GPRESSURE: 6961000 9.42559 168.538 37.6061 75.1447 -15.0957 -94.5062 92.6097 92.7627 -60.5739 PRESSAVG: 6961000 -9.94981 11.5586 -3.75421 11.5586 12.8179 13.4878 -3.75419 13.4877 14.7833 GPRESSAVG: 6961000 -9.85765 11.1481 -3.61941 11.7963 12.442 13.0723 -3.57874 13.6914 14.849 TIMING: 6961000 CPU: 18336, 0.00264298/step Wall: 18336, 0.00264298/step, 2.23112 hours remaining, 208.839844 MB of memory in use. ENERGY: 6961000 650.9965 1748.4623 1704.7499 111.4356 -212123.9663 18100.6059 0.0000 0.0000 34830.3923 -154977.3238 302.0672 -189807.7161 -154891.5682 299.6072 -53.2864 -22.0813 562911.2848 5.8838 5.8111 PRESSURE: 6962000 -210.386 105.717 12.9187 105.717 24.5275 79.4818 12.919 79.4816 -45.7242 GPRESSURE: 6962000 -170.131 68.9852 35.17 152.59 65.0859 110.436 -18.6073 46.4814 -43.2389 PRESSAVG: 6962000 -17.046 25.1496 17.6436 25.1495 26.2864 17.2898 17.6436 17.2898 0.800974 GPRESSAVG: 6962000 -16.9635 25.4297 17.7865 24.9751 26.3218 17.5481 17.3032 17.7446 0.48703 TIMING: 6962000 CPU: 18338.6, 0.00258142/step Wall: 18338.6, 0.00258142/step, 2.17843 hours remaining, 209.042969 MB of memory in use. ENERGY: 6962000 593.1401 1749.9556 1710.3319 113.6271 -211785.2912 17975.3563 0.0000 0.0000 34556.2326 -155086.6477 299.6896 -189642.8802 -154986.4882 300.1424 -77.1943 -49.4281 563449.6147 3.3471 3.2818 PRESSURE: 6963000 49.3707 -28.9968 -152.054 -28.9956 21.4849 -22.2461 -152.055 -22.2465 263.533 GPRESSURE: 6963000 120.411 6.77045 -155.887 -170.473 37.4755 -67.3174 -152.371 -68.0658 265.837 PRESSAVG: 6963000 17.5262 21.2333 11.3413 21.2333 4.29915 -18.3609 11.3413 -18.3609 -34.4601 GPRESSAVG: 6963000 17.5347 21.1653 10.8233 21.0317 4.28482 -18.4996 11.813 -18.6415 -34.3978 TIMING: 6963000 CPU: 18341.2, 0.002582/step Wall: 18341.2, 0.002582/step, 2.1782 hours remaining, 209.042969 MB of memory in use. ENERGY: 6963000 613.9567 1800.0690 1711.4455 103.1315 -212216.4282 18343.8043 0.0000 0.0000 34552.9707 -155091.0505 299.6613 -189644.0212 -154996.5893 300.3500 111.4629 141.2411 562528.9222 -4.2116 -4.1928 PRESSURE: 6964000 -27.6407 -73.7443 -108.747 -73.7434 -17.8711 67.1936 -108.745 67.193 -190.264 GPRESSURE: 6964000 -37.4174 -77.727 -48.9945 -183.779 15.0527 30.7683 -144.354 11.8516 -114.066 PRESSAVG: 6964000 12.403 -10.533 -28.6197 -10.5329 16.3015 4.11583 -28.6197 4.11582 -30.984 GPRESSAVG: 6964000 12.3381 -10.4709 -28.0497 -10.3017 16.3741 3.87069 -29.2286 4.36206 -31.235 TIMING: 6964000 CPU: 18343.8, 0.00258786/step Wall: 18343.8, 0.00258786/step, 2.18243 hours remaining, 209.042969 MB of memory in use. ENERGY: 6964000 621.4764 1764.6986 1700.9750 97.7650 -211862.8881 17963.1219 0.0000 0.0000 34489.6857 -155225.1655 299.1124 -189714.8512 -155127.1887 299.7969 -78.5919 -45.4770 562249.9163 -0.7598 -0.8409 LDB: ============= START OF LOAD BALANCING ============== 18347.7 LDB: ============== END OF LOAD BALANCING =============== 18347.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18347.7 LDB: ============= START OF LOAD BALANCING ============== 18347.9 LDB: Largest compute 5795 load 0.022498 is 18.8% of average load 0.119643 LDB: Average compute 0.001333 is 1.1% of average load 0.119643 LDB: TIME 18347.9 LOAD: AVG 0.119643 MAX 0.167845 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.203 MB LDB: TIME 18347.9 LOAD: AVG 0.119643 MAX 0.167845 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.223 MB LDB: TIME 18347.9 LOAD: AVG 0.119643 MAX 0.167845 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.223 MB LDB: ============== END OF LOAD BALANCING =============== 18347.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18348 PRESSURE: 6965000 -180.074 -24.6519 -147.011 -24.6513 -6.30178 -52.1579 -147.013 -52.1577 225.22 GPRESSURE: 6965000 -81.8015 -56.0327 -143.401 -37.7256 15.0623 -69.8771 -129.056 -163.663 207.165 PRESSAVG: 6965000 -24.6754 18.4999 -12.0171 18.4999 20.6713 -17.7346 -12.0171 -17.7346 3.13326 GPRESSAVG: 6965000 -24.6207 18.5444 -12.5695 18.6744 20.4586 -17.7875 -11.3045 -18.3854 3.32604 TIMING: 6965000 CPU: 18346.4, 0.00259641/step Wall: 18346.4, 0.00259641/step, 2.18892 hours remaining, 208.839844 MB of memory in use. ENERGY: 6965000 619.2441 1861.2029 1720.3623 95.8774 -212451.8259 18324.2464 0.0000 0.0000 34624.8763 -155206.0164 300.2849 -189830.8928 -155107.3575 299.7618 12.9478 46.8085 560339.6504 -0.2903 -0.2787 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6965000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6965000 WRITING COORDINATES TO RESTART FILE AT STEP 6965000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6965000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6966000 67.1187 153.938 -143.063 153.938 31.248 1.12955 -143.063 1.12876 153.203 GPRESSURE: 6966000 102.037 167.14 -177.155 130.673 2.59275 16.757 -89.4798 32.1507 226.116 PRESSAVG: 6966000 18.3065 15.9824 9.31355 15.9825 -8.87178 -12.5308 9.31354 -12.5308 5.11362 GPRESSAVG: 6966000 18.2885 16.0334 9.425 16.0651 -8.60552 -11.9983 9.19299 -12.0809 4.9181 TIMING: 6966000 CPU: 18349, 0.00267958/step Wall: 18349, 0.00267958/step, 2.25829 hours remaining, 209.078125 MB of memory in use. ENERGY: 6966000 597.0152 1791.5279 1700.4574 99.8355 -212173.8089 18332.4599 0.0000 0.0000 34445.5050 -155207.0079 298.7293 -189652.5130 -155115.1531 300.2346 83.8567 110.2488 560519.7846 4.8494 4.8670 PRESSURE: 6967000 97.9161 121.55 7.27798 121.551 -13.8271 17.2887 7.27758 17.2885 -51.2297 GPRESSURE: 6967000 115.766 117.931 -38.987 58.3714 74.1081 81.2501 11.739 -53.9264 -48.5352 PRESSAVG: 6967000 -11.1385 15.5166 6.8837 15.5167 4.95726 8.451 6.88374 8.45103 3.71274 GPRESSAVG: 6967000 -10.9279 15.3765 6.4216 16.0443 4.73205 8.07659 6.84302 8.59983 3.67454 TIMING: 6967000 CPU: 18351.6, 0.00256872/step Wall: 18351.6, 0.00256872/step, 2.16415 hours remaining, 209.078125 MB of memory in use. ENERGY: 6967000 607.5603 1725.1450 1705.6202 109.0141 -212397.8151 18213.5283 0.0000 0.0000 34446.1010 -155590.8463 298.7345 -190036.9473 -155502.5137 298.9155 10.9531 47.1131 560035.7775 -0.8228 -0.8404 PRESSURE: 6968000 116.969 -112.366 113.97 -112.365 -91.2792 -45.6285 113.969 -45.6275 -49.9075 GPRESSURE: 6968000 76.0453 -38.584 57.6346 -89.2049 22.9308 -68.5723 66.1135 -85.3315 -38.3981 PRESSAVG: 6968000 -20.5772 -21.4447 -12.188 -21.4447 7.91403 -65.4475 -12.1881 -65.4475 4.65999 GPRESSAVG: 6968000 -20.8534 -21.6353 -11.5284 -21.9163 8.04757 -65.5814 -12.6117 -65.1633 4.65301 TIMING: 6968000 CPU: 18354.2, 0.00259193/step Wall: 18354.2, 0.00259193/step, 2.18298 hours remaining, 209.078125 MB of memory in use. ENERGY: 6968000 599.3892 1805.6722 1713.1820 98.6781 -212452.1742 18451.2346 0.0000 0.0000 34457.2481 -155326.7700 298.8311 -189784.0181 -155241.8527 298.9079 -8.0726 20.1927 562750.6663 -2.6677 -2.7176 LDB: ============= START OF LOAD BALANCING ============== 18358.1 LDB: ============== END OF LOAD BALANCING =============== 18358.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18358.1 LDB: ============= START OF LOAD BALANCING ============== 18358.4 LDB: Largest compute 5795 load 0.020236 is 16.9% of average load 0.119662 LDB: Average compute 0.001335 is 1.1% of average load 0.119662 LDB: TIME 18358.4 LOAD: AVG 0.119662 MAX 0.16368 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.559 MB LDB: TIME 18358.4 LOAD: AVG 0.119662 MAX 0.16368 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.637 MB LDB: TIME 18358.4 LOAD: AVG 0.119662 MAX 0.16368 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.637 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18358.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18358.4 PRESSURE: 6969000 -187.209 4.75999 73.2548 4.76051 8.60199 -81.423 73.255 -81.4239 -126.841 GPRESSURE: 6969000 -127.917 -39.6213 52.5955 -3.6307 40.7593 -58.8257 108.735 -48.1833 -120.849 PRESSAVG: 6969000 4.8845 -11.8331 19.5895 -11.8331 9.28495 3.77833 19.5895 3.77832 -6.76322 GPRESSAVG: 6969000 4.91388 -11.5654 19.3598 -11.6785 9.13224 4.38452 20.0285 3.11965 -6.49818 TIMING: 6969000 CPU: 18356.8, 0.00259232/step Wall: 18356.8, 0.00259232/step, 2.18259 hours remaining, 207.558594 MB of memory in use. ENERGY: 6969000 613.9578 1780.2753 1675.2918 116.5103 -212265.3944 18165.0332 0.0000 0.0000 34502.3230 -155412.0030 299.2220 -189914.3260 -155321.3770 299.1664 -101.8162 -69.3355 562726.7583 2.4687 2.5160 PRESSURE: 6970000 139.761 5.48434 -11.9986 5.48425 -134.591 226.689 -11.9982 226.689 -468.62 GPRESSURE: 6970000 184.85 56.186 -27.4359 -26.1553 -115.233 225.74 15.5039 80.6395 -439.881 PRESSAVG: 6970000 -6.72353 19.7483 -11.7717 19.7483 19.6231 2.06393 -11.7718 2.0639 -12.9607 GPRESSAVG: 6970000 -6.87041 19.9607 -11.4471 19.4976 19.5922 2.06712 -11.9187 1.7102 -12.867 TIMING: 6970000 CPU: 18359.4, 0.00258964/step Wall: 18359.4, 0.00258964/step, 2.17962 hours remaining, 207.761719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6970000 606.1997 1792.0910 1711.8452 107.7397 -212356.6507 18195.1508 0.0000 0.0000 34484.8719 -155458.7525 299.0707 -189943.6244 -155372.4096 298.7904 -154.4833 -123.4212 563390.4881 -0.0204 -0.0484 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6970000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6970000 WRITING COORDINATES TO RESTART FILE AT STEP 6970000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6970000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6971000 113.675 62.0326 13.4433 62.0338 -71.8134 -84.7022 13.442 -84.7017 104.706 GPRESSURE: 6971000 102.565 208.936 -40.3553 -69.5391 39.3847 -27.4112 -37.3976 -54.9657 97.7368 PRESSAVG: 6971000 3.29432 4.82364 -42.6693 4.82363 -1.50817 10.7773 -42.6693 10.7773 6.43696 GPRESSAVG: 6971000 3.28159 4.42544 -42.6529 4.91703 -1.55516 10.7934 -43.2682 11.2478 6.52675 TIMING: 6971000 CPU: 18362, 0.00260993/step Wall: 18362, 0.00260993/step, 2.19597 hours remaining, 207.781250 MB of memory in use. ENERGY: 6971000 613.8006 1747.2854 1740.7699 106.1681 -212450.7138 18376.5396 0.0000 0.0000 34338.2106 -155527.9396 297.7988 -189866.1502 -155445.2577 299.2956 48.8556 79.8955 561737.8051 2.7410 2.7511 PRESSURE: 6972000 -181.358 -131.142 -65.4281 -131.142 6.05204 -44.4798 -65.4272 -44.4802 -51.9974 GPRESSURE: 6972000 -168.595 -57.9341 12.0459 -192.759 76.9572 -62.8916 -26.4784 -12.2895 -29.8795 PRESSAVG: 6972000 -8.99564 26.6753 3.41903 26.6753 20.2329 -5.08448 3.41905 -5.08448 -0.201934 GPRESSAVG: 6972000 -9.00688 26.9193 3.55356 26.4656 20.3157 -5.24864 3.7304 -5.16917 -0.287595 TIMING: 6972000 CPU: 18364.6, 0.00258368/step Wall: 18364.6, 0.00258368/step, 2.17316 hours remaining, 207.781250 MB of memory in use. ENERGY: 6972000 599.7845 1791.1973 1706.9798 106.1750 -212265.1189 18216.2352 0.0000 0.0000 34657.8819 -155186.8652 300.5711 -189844.7471 -155084.8403 299.4430 -75.7680 -40.5058 561964.1745 3.6785 3.6737 LDB: ============= START OF LOAD BALANCING ============== 18368.5 LDB: ============== END OF LOAD BALANCING =============== 18368.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18368.5 LDB: ============= START OF LOAD BALANCING ============== 18368.8 LDB: Largest compute 5795 load 0.020819 is 17.4% of average load 0.119646 LDB: Average compute 0.001338 is 1.1% of average load 0.119646 LDB: TIME 18368.8 LOAD: AVG 0.119646 MAX 0.166181 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.836 MB LDB: TIME 18368.8 LOAD: AVG 0.119646 MAX 0.166181 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.934 MB LDB: TIME 18368.8 LOAD: AVG 0.119646 MAX 0.166181 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.934 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18368.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18368.8 PRESSURE: 6973000 -23.099 -158.086 -103.595 -158.086 24.2767 10.2438 -103.594 10.2435 -183.28 GPRESSURE: 6973000 -22.7917 -60.9189 -104.747 -221.141 -8.14338 -13.8406 -88.5401 38.1041 -59.6344 PRESSAVG: 6973000 -13.3806 27.9999 -0.316742 27.9999 -15.5026 32.7547 -0.316698 32.7548 17.0887 GPRESSAVG: 6973000 -13.4519 27.8663 -0.874014 28.048 -15.5482 32.2701 -0.0163948 33.1385 17.2742 TIMING: 6973000 CPU: 18367.2, 0.00259354/step Wall: 18367.2, 0.00259354/step, 2.18073 hours remaining, 208.742188 MB of memory in use. ENERGY: 6973000 577.5618 1802.3001 1709.3065 99.2751 -212363.8777 18193.2384 0.0000 0.0000 34634.4861 -155347.7098 300.3682 -189982.1959 -155265.2991 299.4786 -60.7007 -30.1898 562370.1862 -3.9315 -3.9086 PRESSURE: 6974000 -36.9396 -4.18502 -45.443 -4.18533 -117.006 -117.797 -45.4426 -117.797 104.149 GPRESSURE: 6974000 5.08325 13.6455 -88.6952 3.10069 -92.2558 -30.6205 -18.4313 -170.798 145.164 PRESSAVG: 6974000 -0.456585 -9.4295 16.0631 -9.42948 -34.8862 31.9585 16.0631 31.9585 21.6984 GPRESSAVG: 6974000 -0.393755 -9.25462 15.6668 -9.13019 -34.9764 32.6002 16.0737 31.6194 21.7125 TIMING: 6974000 CPU: 18369.7, 0.00257676/step Wall: 18369.7, 0.00257676/step, 2.16591 hours remaining, 208.976562 MB of memory in use. ENERGY: 6974000 557.9565 1758.6288 1701.8603 100.5713 -212401.0827 18385.1935 0.0000 0.0000 34432.7353 -155464.1371 298.6185 -189896.8723 -155372.3907 298.8488 -16.5989 19.3305 562876.5719 -4.5481 -4.5525 PRESSURE: 6975000 -284.875 19.8699 18.6364 19.8703 192.44 -21.6893 18.6372 -21.689 -34.0015 GPRESSURE: 6975000 -211.95 8.19268 6.11701 -61.9171 237.607 -38.3424 6.63223 -16.7963 -61.8643 PRESSAVG: 6975000 -0.752861 -10.4486 -13.3315 -10.4487 -4.68789 -2.84261 -13.3315 -2.84261 -19.1402 GPRESSAVG: 6975000 -0.846964 -11.007 -13.135 -10.4915 -4.20297 -3.2487 -13.6292 -2.90597 -19.7051 TIMING: 6975000 CPU: 18372.3, 0.00257387/step Wall: 18372.3, 0.00257387/step, 2.16277 hours remaining, 208.976562 MB of memory in use. ENERGY: 6975000 633.0789 1709.0796 1714.4486 93.1394 -212085.5609 18191.1504 0.0000 0.0000 34478.7892 -155265.8747 299.0179 -189744.6639 -155180.9309 298.3498 -42.1456 -12.0693 562331.6940 -8.1936 -8.2517 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6975000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6975000 WRITING COORDINATES TO RESTART FILE AT STEP 6975000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6975000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6976000 -291.1 196.959 39.517 196.959 -132.275 -123.87 39.5165 -123.87 -69.4998 GPRESSURE: 6976000 -186.238 279.355 59.5767 164.87 -120.541 -172.474 53.7086 27.5317 -86.2976 PRESSAVG: 6976000 -9.50829 -18.8701 -8.35794 -18.8701 -21.0519 -22.9643 -8.35793 -22.9643 38.0578 GPRESSAVG: 6976000 -9.36564 -18.4034 -8.06994 -19.1637 -20.9976 -22.947 -7.87276 -23.2479 38.2629 TIMING: 6976000 CPU: 18374.9, 0.00259466/step Wall: 18374.9, 0.00259466/step, 2.17951 hours remaining, 208.976562 MB of memory in use. ENERGY: 6976000 604.2160 1788.2750 1700.3446 106.0238 -211905.6314 18041.6975 0.0000 0.0000 34268.2539 -155396.8207 297.1921 -189665.0746 -155308.8242 299.3916 -164.2917 -131.0257 562304.2282 2.4992 2.6332 LDB: ============= START OF LOAD BALANCING ============== 18378.8 LDB: ============== END OF LOAD BALANCING =============== 18378.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18378.8 LDB: ============= START OF LOAD BALANCING ============== 18379.1 LDB: Largest compute 5795 load 0.022043 is 18.4% of average load 0.119653 LDB: Average compute 0.001341 is 1.1% of average load 0.119653 LDB: TIME 18379.1 LOAD: AVG 0.119653 MAX 0.164747 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.535 MB LDB: TIME 18379.1 LOAD: AVG 0.119653 MAX 0.164747 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.578 MB LDB: TIME 18379.1 LOAD: AVG 0.119653 MAX 0.164747 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.578 MB LDB: ============== END OF LOAD BALANCING =============== 18379.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18379.1 PRESSURE: 6977000 -279.171 -199.118 64.9128 -199.119 161.085 117.359 64.9117 117.36 -29.3417 GPRESSURE: 6977000 -204.741 -209.814 59.7661 -193.22 166.617 47.6215 150.149 135.494 -11.2881 PRESSAVG: 6977000 23.9582 18.4707 57.9045 18.4707 -12.3782 -28.5053 57.9045 -28.5053 -4.01069 GPRESSAVG: 6977000 24.1006 18.8914 57.4759 18.0115 -12.6712 -28.2848 58.2201 -28.4179 -3.92671 TIMING: 6977000 CPU: 18377.5, 0.00260056/step Wall: 18377.5, 0.00260056/step, 2.18375 hours remaining, 207.593750 MB of memory in use. ENERGY: 6977000 586.7695 1811.8051 1698.6669 90.2112 -212036.1893 18232.7639 0.0000 0.0000 34688.3488 -154927.6239 300.8353 -189615.9727 -154830.9355 299.6448 -49.1427 -16.4707 562448.2567 2.5231 2.5009 PRESSURE: 6978000 -95.0755 -73.7583 45.2731 -73.7587 377.271 -84.3641 45.2721 -84.3643 -88.2177 GPRESSURE: 6978000 -28.1992 -93.4007 61.6314 -37.6022 365.218 -52.9324 -31.3689 -123.101 -42.4739 PRESSAVG: 6978000 -15.5871 -2.27825 -6.13069 -2.27826 24.5191 -3.27655 -6.13069 -3.2766 -1.08059 GPRESSAVG: 6978000 -15.5975 -2.69296 -6.01871 -1.51434 24.5533 -3.07426 -6.44505 -3.27921 -1.38517 TIMING: 6978000 CPU: 18380.1, 0.00258525/step Wall: 18380.1, 0.00258525/step, 2.17017 hours remaining, 207.796875 MB of memory in use. ENERGY: 6978000 592.0526 1861.1748 1703.3579 101.1748 -212297.9666 18409.9227 0.0000 0.0000 34574.6176 -155055.6662 299.8490 -189630.2838 -154965.2502 300.0087 64.6592 98.1815 563276.4115 2.6171 2.5235 PRESSURE: 6979000 -48.1041 81.1891 130.587 81.1883 -222.001 107.199 130.587 107.2 -345.059 GPRESSURE: 6979000 58.0503 168.865 183.024 -8.56797 -236.24 102.362 132.41 53.2886 -326.835 PRESSAVG: 6979000 15.6094 30.2707 8.80425 30.2707 7.32867 -1.41231 8.80419 -1.41233 -13.2661 GPRESSAVG: 6979000 15.5257 30.4053 8.87281 29.7589 7.41984 -1.85137 8.98299 -1.49509 -13.2789 TIMING: 6979000 CPU: 18382.7, 0.00258251/step Wall: 18382.7, 0.00258251/step, 2.16715 hours remaining, 207.796875 MB of memory in use. ENERGY: 6979000 604.6814 1795.0357 1706.9259 107.6160 -211615.0016 17916.0668 0.0000 0.0000 34517.3580 -154967.3178 299.3524 -189484.6758 -154867.0405 300.1663 -205.0547 -168.3414 562409.0853 3.2240 3.2222 PRESSURE: 6980000 -220.223 66.8582 29.2859 66.8583 -307.516 -192.963 29.2848 -192.962 -77.9577 GPRESSURE: 6980000 -172.73 10.1881 58.4977 100.199 -241.955 -235.691 -15.4345 -155.157 -75.0127 PRESSAVG: 6980000 -16.8696 -3.85541 8.83268 -3.85544 3.15054 -6.62785 8.83268 -6.62788 22.7518 GPRESSAVG: 6980000 -16.6899 -4.00855 8.7062 -3.57504 2.88083 -6.81618 8.76705 -6.52098 22.6168 TIMING: 6980000 CPU: 18385.2, 0.00257139/step Wall: 18385.2, 0.00257139/step, 2.15711 hours remaining, 207.796875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6980000 598.8020 1791.7234 1711.7266 105.3860 -211786.2792 17900.8927 0.0000 0.0000 34827.8523 -154849.8962 302.0452 -189677.7484 -154748.9548 300.2809 -201.8989 -163.2324 562568.7405 3.0109 2.9359 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6980000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6980000 WRITING COORDINATES TO RESTART FILE AT STEP 6980000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6980000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 18389.4 LDB: ============== END OF LOAD BALANCING =============== 18389.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18389.4 LDB: ============= START OF LOAD BALANCING ============== 18389.7 LDB: Largest compute 5795 load 0.022115 is 18.5% of average load 0.119651 LDB: Average compute 0.001349 is 1.1% of average load 0.119651 LDB: TIME 18389.7 LOAD: AVG 0.119651 MAX 0.163962 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.328 MB LDB: TIME 18389.7 LOAD: AVG 0.119651 MAX 0.163962 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.531 MB LDB: TIME 18389.7 LOAD: AVG 0.119651 MAX 0.163962 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.531 MB LDB: ============== END OF LOAD BALANCING =============== 18389.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18389.7 PRESSURE: 6981000 -127.227 -61.4036 7.16978 -61.4029 65.3757 98.4733 7.17037 98.474 33.0313 GPRESSURE: 6981000 -137.384 -60.0109 95.9132 64.187 117.522 91.6728 7.23621 -20.2771 86.0166 PRESSAVG: 6981000 15.9082 -20.5529 -32.196 -20.5529 -5.89372 31.7316 -32.196 31.7316 -15.1708 GPRESSAVG: 6981000 15.7787 -20.2415 -31.7405 -20.6409 -5.54107 32.1406 -32.4983 31.735 -15.3481 TIMING: 6981000 CPU: 18388.1, 0.00287242/step Wall: 18388.1, 0.00287242/step, 2.40884 hours remaining, 207.558594 MB of memory in use. ENERGY: 6981000 625.1065 1793.9862 1708.7125 101.2349 -212274.5357 18326.0303 0.0000 0.0000 34578.6204 -155140.8449 299.8837 -189719.4653 -155052.4883 300.3704 -9.6068 22.0517 562754.9717 -1.7188 -1.7035 PRESSURE: 6982000 -12.5233 -18.8256 88.7104 -18.8267 -181.691 -134.781 88.7106 -134.781 -72.5076 GPRESSURE: 6982000 30.133 -61.3176 89.9508 27.1838 -175.755 -138.475 108.135 -92.8159 -22.2502 PRESSAVG: 6982000 6.0505 -4.01351 -7.50163 -4.0135 9.28543 8.10399 -7.50163 8.10397 -5.66535 GPRESSAVG: 6982000 5.96299 -4.05178 -7.61585 -4.02338 9.08707 8.08512 -7.82401 8.03488 -5.57662 TIMING: 6982000 CPU: 18390.7, 0.00258101/step Wall: 18390.7, 0.00258101/step, 2.16374 hours remaining, 207.781250 MB of memory in use. ENERGY: 6982000 631.5457 1778.5400 1709.0691 107.8413 -212396.0665 18324.7360 0.0000 0.0000 34856.6428 -154987.6917 302.2949 -189844.3345 -154901.9298 299.6408 -88.9074 -55.9576 562096.6294 3.2235 3.1578 PRESSURE: 6983000 -50.6875 -107.645 50.6801 -107.645 194.971 66.2609 50.6811 66.2606 -74.773 GPRESSURE: 6983000 6.56629 -128.323 2.2553 -33.2482 232.801 106.205 92.9463 64.3659 -77.325 PRESSAVG: 6983000 -8.25196 32.9182 23.5867 32.9182 -29.8153 26.1709 23.5867 26.1709 31.4363 GPRESSAVG: 6983000 -8.01264 32.9191 23.2106 32.6352 -29.7871 26.3732 24.0638 26.4212 31.3642 TIMING: 6983000 CPU: 18393.3, 0.0025809/step Wall: 18393.3, 0.0025809/step, 2.16294 hours remaining, 207.781250 MB of memory in use. ENERGY: 6983000 609.7200 1761.2730 1706.9381 95.9775 -212517.1262 18465.0465 0.0000 0.0000 34486.7796 -155391.3915 299.0872 -189878.1712 -155296.0886 299.1477 23.1703 54.0143 562160.6059 -2.2103 -2.1452 PRESSURE: 6984000 -401.227 35.2791 -54.1667 35.2792 -211.372 -43.1502 -54.1675 -43.1501 28.5733 GPRESSURE: 6984000 -378.185 20.9067 -79.7153 87.8287 -174.55 49.1086 -11.5793 -75.7971 59.7296 PRESSAVG: 6984000 33.1881 5.77247 -3.20984 5.77249 -32.7571 -2.45561 -3.20984 -2.45567 1.24039 GPRESSAVG: 6984000 33.2725 5.78358 -3.19778 6.21829 -33.108 -3.1289 -3.49191 -2.02414 1.40959 TIMING: 6984000 CPU: 18395.9, 0.00261164/step Wall: 18395.9, 0.00261164/step, 2.18797 hours remaining, 207.781250 MB of memory in use. ENERGY: 6984000 574.7788 1810.2344 1731.1450 113.3917 -211934.0587 17754.9183 0.0000 0.0000 34347.9318 -155601.6587 297.8831 -189949.5904 -155511.5886 299.3084 -194.6753 -164.3353 561353.8206 0.5571 0.5247 LDB: ============= START OF LOAD BALANCING ============== 18399.8 LDB: ============== END OF LOAD BALANCING =============== 18399.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18399.8 LDB: ============= START OF LOAD BALANCING ============== 18400.1 LDB: Largest compute 5795 load 0.021366 is 17.9% of average load 0.119579 LDB: Average compute 0.001340 is 1.1% of average load 0.119579 LDB: TIME 18400.1 LOAD: AVG 0.119579 MAX 0.16389 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.84 MB LDB: TIME 18400.1 LOAD: AVG 0.119579 MAX 0.16389 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.883 MB LDB: TIME 18400.1 LOAD: AVG 0.119579 MAX 0.16389 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.883 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18400.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18400.1 PRESSURE: 6985000 197.598 85.9151 66.4926 85.915 -375.134 -197.745 66.4928 -197.745 -106.095 GPRESSURE: 6985000 165.17 100.08 69.3372 177.507 -310.792 -213.707 -26.1725 -136.182 -50.8757 PRESSAVG: 6985000 -3.19385 12.3974 0.231667 12.3974 2.79866 24.3007 0.231666 24.3007 0.37831 GPRESSAVG: 6985000 -3.35345 11.8308 0.445011 12.3948 2.91778 24.4784 0.196905 24.1673 0.183412 TIMING: 6985000 CPU: 18398.5, 0.00259932/step Wall: 18398.5, 0.00259932/step, 2.17693 hours remaining, 208.917969 MB of memory in use. ENERGY: 6985000 611.2284 1820.3771 1714.9093 114.2453 -212172.0417 18130.5172 0.0000 0.0000 34354.5569 -155426.2075 297.9405 -189780.7644 -155335.9127 298.3593 -94.5438 -65.4993 562062.4970 -0.0056 -0.0841 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6985000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6985000 WRITING COORDINATES TO RESTART FILE AT STEP 6985000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6985000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6986000 137.279 161.57 40.3229 161.57 -62.9985 -57.1409 40.3233 -57.1394 -303.07 GPRESSURE: 6986000 146.263 123.152 87.8287 90.7168 -39.9602 -112.7 82.3408 21.0264 -241.301 PRESSAVG: 6986000 36.8798 -1.96909 11.813 -1.96907 -9.7089 30.9116 11.813 30.9116 -25.2676 GPRESSAVG: 6986000 36.9014 -1.64324 11.9265 -2.04487 -9.94618 31.4308 11.9814 30.4516 -25.1582 TIMING: 6986000 CPU: 18401.1, 0.0026078/step Wall: 18401.1, 0.0026078/step, 2.18331 hours remaining, 208.917969 MB of memory in use. ENERGY: 6986000 617.8668 1797.5162 1672.5411 107.7177 -212728.5649 18472.0868 0.0000 0.0000 34615.4048 -155445.4315 300.2027 -190060.8363 -155362.9939 299.1590 -76.2633 -44.9992 563747.9931 0.6344 0.5990 PRESSURE: 6987000 -22.6502 107.348 53.7869 107.346 246.937 -79.2896 53.787 -79.2894 -18.1305 GPRESSURE: 6987000 -48.1918 112.254 -43.0681 126.319 287.039 -82.0733 101.252 -91.2195 56.3253 PRESSAVG: 6987000 -13.9625 17.2663 -27.7188 17.2663 -2.47118 14.6864 -27.7188 14.6864 6.80723 GPRESSAVG: 6987000 -14.2089 17.4588 -28.2196 17.7076 -2.45958 14.3946 -27.9842 14.9723 6.93932 TIMING: 6987000 CPU: 18403.7, 0.00258415/step Wall: 18403.7, 0.00258415/step, 2.16279 hours remaining, 208.917969 MB of memory in use. ENERGY: 6987000 616.5767 1773.6060 1702.8531 89.7847 -212667.4505 18425.1850 0.0000 0.0000 34613.5297 -155445.9152 300.1865 -190059.4450 -155353.7345 298.8729 68.7188 98.3908 562649.1001 -3.2088 -3.2431 PRESSURE: 6988000 230.477 -36.3052 87.7585 -36.3043 190.506 -6.75297 87.758 -6.75358 104.869 GPRESSURE: 6988000 304.304 -132.364 135.576 3.35399 183.975 38.5846 147.261 5.51545 135.749 PRESSAVG: 6988000 4.9293 -14.4414 -16.0987 -14.4414 14.7889 -20.0811 -16.0987 -20.081 -16.2819 GPRESSAVG: 6988000 5.06471 -14.454 -16.0389 -14.6151 15.0559 -19.9322 -15.9481 -19.8543 -16.3383 TIMING: 6988000 CPU: 18406.3, 0.00258173/step Wall: 18406.3, 0.00258173/step, 2.16005 hours remaining, 208.917969 MB of memory in use. ENERGY: 6988000 588.6000 1813.1665 1708.7982 107.4399 -212870.8396 18514.3875 0.0000 0.0000 34438.5121 -155699.9352 298.6686 -190138.4473 -155604.4298 299.1460 175.2839 208.0096 559544.9343 1.1454 1.2608 LDB: ============= START OF LOAD BALANCING ============== 18410.2 LDB: ============== END OF LOAD BALANCING =============== 18410.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18410.2 LDB: ============= START OF LOAD BALANCING ============== 18410.4 LDB: Largest compute 5795 load 0.020401 is 17.0% of average load 0.119677 LDB: Average compute 0.001341 is 1.1% of average load 0.119677 LDB: TIME 18410.5 LOAD: AVG 0.119677 MAX 0.164907 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.93 MB LDB: TIME 18410.5 LOAD: AVG 0.119677 MAX 0.164907 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.074 MB LDB: TIME 18410.5 LOAD: AVG 0.119677 MAX 0.164907 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.074 MB LDB: ============== END OF LOAD BALANCING =============== 18410.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18410.5 PRESSURE: 6989000 -147.09 31.9597 81.4674 31.9598 -320.813 0.2602 81.4668 0.260087 -77.302 GPRESSURE: 6989000 -87.0286 56.0318 56.7496 -2.55685 -303.183 28.6979 97.1493 -49.626 -58.6557 PRESSAVG: 6989000 -44.5404 7.40524 12.3868 7.40524 -3.68262 -0.968326 12.3868 -0.968297 44.4216 GPRESSAVG: 6989000 -44.2 7.43025 12.5337 7.30952 -3.74297 -1.16354 12.5111 -1.06982 44.5375 TIMING: 6989000 CPU: 18408.9, 0.00258693/step Wall: 18408.9, 0.00258693/step, 2.16368 hours remaining, 208.070312 MB of memory in use. ENERGY: 6989000 600.6552 1843.1754 1689.8599 103.3110 -212345.1557 18184.4955 0.0000 0.0000 34432.2575 -155491.4012 298.6144 -189923.6587 -155394.1967 298.2832 -181.7351 -149.6225 563782.1452 -1.2671 -1.1352 PRESSURE: 6990000 -115.511 -1.69683 -26.6856 -1.69702 11.4932 -31.7406 -26.6848 -31.7415 -130.056 GPRESSURE: 6990000 -72.5781 -37.5375 -44.9647 -66.1719 40.8402 -4.2604 28.8917 10.2163 -118.101 PRESSAVG: 6990000 -12.5652 -9.7595 -0.449231 -9.75952 -0.735295 -21.9068 -0.449212 -21.9068 2.44751 GPRESSAVG: 6990000 -12.6262 -9.70235 -0.652791 -9.59059 -0.569744 -21.7558 -0.549123 -21.8121 2.26464 TIMING: 6990000 CPU: 18411.4, 0.00257684/step Wall: 18411.4, 0.00257684/step, 2.15452 hours remaining, 208.273438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6990000 596.4177 1799.1422 1722.5828 105.9435 -211937.9669 18004.8520 0.0000 0.0000 34422.6489 -155286.3797 298.5311 -189709.0286 -155189.7352 298.4760 -78.0246 -49.9464 562458.3980 -3.6176 -3.6438 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6990000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6990000 WRITING COORDINATES TO RESTART FILE AT STEP 6990000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6990000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6991000 -81.333 51.4637 133.011 51.4623 14.2429 -98.3987 133.011 -98.3985 -277.378 GPRESSURE: 6991000 -74.2043 93.3376 139.641 79.6 23.247 -102.614 85.8216 -60.3541 -201.149 PRESSAVG: 6991000 -23.124 -18.8906 10.7993 -18.8906 24.0007 9.14684 10.7993 9.14686 6.2519 GPRESSAVG: 6991000 -23.2774 -18.6869 10.9442 -18.9453 23.9786 9.33333 11.2878 8.75542 6.63024 TIMING: 6991000 CPU: 18415.5, 0.00407006/step Wall: 18415.5, 0.00407006/step, 3.40189 hours remaining, 208.398438 MB of memory in use. ENERGY: 6991000 596.0377 1751.4894 1704.1913 95.4345 -212170.0633 18053.2128 0.0000 0.0000 34535.7476 -155433.9499 299.5119 -189969.6975 -155344.3988 298.6143 -114.8225 -84.0355 560373.1480 2.3762 2.4438 PRESSURE: 6992000 -5.88426 -116.146 -5.29192 -116.145 88.8424 -155.611 -5.29234 -155.61 -36.2574 GPRESSURE: 6992000 2.02033 -162.775 0.0969734 -99.2155 123.069 -224.599 2.86987 -97.6527 16.5522 PRESSAVG: 6992000 -23.2706 2.59194 -7.68938 2.59193 8.70316 -37.3352 -7.6894 -37.3351 7.22341 GPRESSAVG: 6992000 -23.3698 2.5217 -7.91491 2.5472 8.602 -37.8198 -7.56796 -36.7979 7.41507 TIMING: 6992000 CPU: 18418.1, 0.00258007/step Wall: 18418.1, 0.00258007/step, 2.15579 hours remaining, 208.398438 MB of memory in use. ENERGY: 6992000 595.4813 1802.6135 1723.5278 97.8975 -212760.4452 18401.1968 0.0000 0.0000 34587.8605 -155551.8679 299.9639 -190139.7284 -155454.8046 298.5794 15.5669 47.2139 560900.1479 -2.4480 -2.4509 LDB: ============= START OF LOAD BALANCING ============== 18422 LDB: ============== END OF LOAD BALANCING =============== 18422 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18422 LDB: ============= START OF LOAD BALANCING ============== 18422.3 LDB: Largest compute 5795 load 0.020938 is 17.5% of average load 0.119657 LDB: Average compute 0.001346 is 1.1% of average load 0.119657 LDB: TIME 18422.3 LOAD: AVG 0.119657 MAX 0.164899 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.07 MB LDB: TIME 18422.3 LOAD: AVG 0.119657 MAX 0.164899 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.145 MB LDB: TIME 18422.3 LOAD: AVG 0.119657 MAX 0.164899 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.145 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18422.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18422.3 PRESSURE: 6993000 33.1018 166.109 134.022 166.11 71.1729 81.4416 134.022 81.442 -68.9313 GPRESSURE: 6993000 5.0893 83.9963 98.3177 163.344 167.342 66.2038 142.869 56.1203 -47.6617 PRESSAVG: 6993000 14.9212 6.93021 -20.703 6.9302 2.11937 -9.91944 -20.7031 -9.91943 -10.5516 GPRESSAVG: 6993000 14.6325 7.17721 -20.2274 6.78366 2.39842 -9.68042 -21.2825 -10.3606 -10.7544 TIMING: 6993000 CPU: 18420.7, 0.00258589/step Wall: 18420.7, 0.00258589/step, 2.15993 hours remaining, 209.667969 MB of memory in use. ENERGY: 6993000 578.6322 1806.3998 1710.1925 97.0604 -212503.1398 18428.6228 0.0000 0.0000 34599.9336 -155282.2984 300.0686 -189882.2320 -155182.6148 298.7459 11.7811 41.5899 562983.6637 2.1630 2.0922 PRESSURE: 6994000 1.22153 -66.6844 -179.806 -66.6854 -81.3088 -139.597 -179.807 -139.596 -198.497 GPRESSURE: 6994000 -16.2587 10.6769 -190.031 -69.6316 -48.3341 -83.9304 -204.502 -223.502 -120.105 PRESSAVG: 6994000 -2.69331 2.45762 11.4572 2.45763 -11.4919 7.8959 11.4572 7.8959 5.40938 GPRESSAVG: 6994000 -2.41627 2.33171 10.8974 2.68621 -11.6865 8.23089 11.6803 7.66702 5.58652 TIMING: 6994000 CPU: 18423.2, 0.00258514/step Wall: 18423.2, 0.00258514/step, 2.15859 hours remaining, 210.035156 MB of memory in use. ENERGY: 6994000 642.5655 1787.1152 1747.3449 109.3036 -212209.2668 18230.1230 0.0000 0.0000 34654.2641 -155038.5505 300.5397 -189692.8145 -154956.0068 299.9106 -92.8615 -61.5660 563085.6309 -2.9253 -2.8388 PRESSURE: 6995000 -77.9536 34.9076 -208.519 34.9074 43.2143 -4.06174 -208.518 -4.06189 -137.616 GPRESSURE: 6995000 -64.3385 9.82771 -178.516 26.5144 109.872 25.3284 -258.91 -75.8999 -115.901 PRESSAVG: 6995000 -18.9585 6.05244 -5.08307 6.05245 3.37704 6.09093 -5.0831 6.09087 1.86739 GPRESSAVG: 6995000 -19.1893 5.99918 -4.51807 5.38931 3.52532 5.97255 -5.14422 6.25444 1.97123 TIMING: 6995000 CPU: 18425.8, 0.00257906/step Wall: 18425.8, 0.00257906/step, 2.1528 hours remaining, 210.035156 MB of memory in use. ENERGY: 6995000 622.1646 1778.4971 1720.9458 108.1258 -211849.2807 18049.6500 0.0000 0.0000 34579.7242 -154990.1732 299.8933 -189569.8974 -154899.5062 300.5111 -57.4516 -23.4557 561377.4498 -4.5714 -4.5642 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6995000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 6995000 WRITING COORDINATES TO RESTART FILE AT STEP 6995000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6995000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6996000 -69.9156 -161.367 -121.205 -161.368 -115.43 -34.8639 -121.204 -34.8629 19.5084 GPRESSURE: 6996000 -16.1041 -136.816 -42.0616 -175.557 -88.3771 -63.0268 -115.322 35.0253 30.0823 PRESSAVG: 6996000 -27.5653 -10.1445 -29.6455 -10.1445 -3.78046 -5.01894 -29.6455 -5.01893 21.0527 GPRESSAVG: 6996000 -27.4232 -10.0953 -29.6206 -9.86812 -4.13968 -5.65393 -30.328 -4.95393 20.9039 TIMING: 6996000 CPU: 18428.5, 0.00266064/step Wall: 18428.5, 0.00266064/step, 2.22016 hours remaining, 210.035156 MB of memory in use. ENERGY: 6996000 613.9502 1808.8833 1715.8304 101.6342 -211914.9362 18140.9164 0.0000 0.0000 34960.5592 -154573.1626 303.1961 -189533.7218 -154479.4802 300.4787 -55.2790 -24.7996 562261.0999 -3.4310 -3.5530 LDB: ============= START OF LOAD BALANCING ============== 18432.4 LDB: ============== END OF LOAD BALANCING =============== 18432.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18432.4 LDB: ============= START OF LOAD BALANCING ============== 18432.7 LDB: Largest compute 5795 load 0.021004 is 17.6% of average load 0.119613 LDB: Average compute 0.001343 is 1.1% of average load 0.119613 LDB: TIME 18432.7 LOAD: AVG 0.119613 MAX 0.163946 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.707 MB LDB: TIME 18432.7 LOAD: AVG 0.119613 MAX 0.163946 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.781 MB LDB: TIME 18432.7 LOAD: AVG 0.119613 MAX 0.163946 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.781 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18432.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18432.7 PRESSURE: 6997000 -325.677 -74.4732 -108.61 -74.4733 -152.809 -108.52 -108.611 -108.522 -188.943 GPRESSURE: 6997000 -298.047 -118.528 -137.085 47.2615 -95.6241 -130.526 -69.9473 -62.8262 -180.554 PRESSAVG: 6997000 7.88792 -4.05469 -17.6765 -4.0547 -7.14703 11.112 -17.6765 11.112 10.7773 GPRESSAVG: 6997000 7.78517 -3.93999 -17.8951 -4.01132 -7.27035 11.4178 -17.523 11.3989 10.7781 TIMING: 6997000 CPU: 18431.1, 0.00258153/step Wall: 18431.1, 0.00258153/step, 2.15343 hours remaining, 208.566406 MB of memory in use. ENERGY: 6997000 639.2041 1806.1542 1741.2104 104.7154 -211646.8011 17974.1475 0.0000 0.0000 34578.0549 -154803.3146 299.8788 -189381.3695 -154714.1180 300.8754 -222.4764 -191.4081 562652.5954 3.8394 3.7643 PRESSURE: 6998000 -243.907 156.797 83.6234 156.799 -303.134 -91.7115 83.6233 -91.7111 -67.0363 GPRESSURE: 6998000 -196.912 160.98 16.4795 223.933 -193.478 -115.501 168.767 -45.5813 -126.705 PRESSAVG: 6998000 21.8083 -12.7538 1.96315 -12.7538 -8.56444 -32.4025 1.96314 -32.4025 -9.22594 GPRESSAVG: 6998000 21.933 -12.7908 2.1154 -12.655 -8.65205 -32.079 1.877 -32.6997 -9.134 TIMING: 6998000 CPU: 18433.6, 0.00256451/step Wall: 18433.6, 0.00256451/step, 2.13851 hours remaining, 208.769531 MB of memory in use. ENERGY: 6998000 613.5162 1821.7391 1701.0704 95.3173 -212098.6662 17866.5251 0.0000 0.0000 34797.4936 -155203.0045 301.7819 -190000.4981 -155109.2021 300.2806 -204.6923 -172.3650 561161.9036 1.3393 1.3823 PRESSURE: 6999000 102.224 61.0684 6.66442 61.0686 -43.5381 -39.1572 6.66513 -39.1568 56.3473 GPRESSURE: 6999000 143.914 22.3055 -27.1997 90.4026 -19.3948 -63.7582 98.9374 -140.995 107.508 PRESSAVG: 6999000 -9.90265 18.6194 8.26414 18.6194 24.0421 3.61653 8.2641 3.61653 -11.4508 GPRESSAVG: 6999000 -10.0591 18.6013 8.00228 18.1091 24.1255 3.6061 8.60144 3.78885 -11.4576 TIMING: 6999000 CPU: 18436.2, 0.00258515/step Wall: 18436.2, 0.00258515/step, 2.15501 hours remaining, 208.769531 MB of memory in use. ENERGY: 6999000 606.2481 1766.5742 1729.7928 98.1476 -212234.8930 18362.6927 0.0000 0.0000 34341.3001 -155330.1374 297.8256 -189671.4375 -155229.6658 299.4348 38.3445 77.3425 562413.3112 0.8962 0.8696 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7000000 WRITING COORDINATES TO RESTART FILE AT STEP 7000000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7000000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7000000 -66.4341 224.557 149.716 224.557 -115.437 -74.8542 149.717 -74.8551 146.617 GPRESSURE: 7000000 -69.671 234.934 81.2039 200.354 -19.9545 -130.563 205.501 -101.097 143.956 PRESSAVG: 7000000 -10.6621 28.427 -0.205108 28.427 13.7141 -8.50966 -0.205121 -8.5097 12.5958 GPRESSAVG: 7000000 -10.89 28.4032 -0.206076 28.3727 13.7079 -8.44401 -0.29558 -8.83712 12.7346 TIMING: 7000000 CPU: 18438.8, 0.00262387/step Wall: 18438.8, 0.00262387/step, 2.18656 hours remaining, 208.769531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7000000 592.3277 1822.2992 1705.4315 107.5401 -211950.2881 18050.2144 0.0000 0.0000 34426.3008 -155246.1746 298.5627 -189672.4753 -155153.3204 299.2438 -11.7513 18.1101 563293.3269 5.2159 5.1842 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7000000 LDB: ============= START OF LOAD BALANCING ============== 18442.8 LDB: ============== END OF LOAD BALANCING =============== 18442.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18442.8 LDB: ============= START OF LOAD BALANCING ============== 18443 LDB: Largest compute 5795 load 0.020503 is 17.1% of average load 0.119653 LDB: Average compute 0.001339 is 1.1% of average load 0.119653 LDB: TIME 18443 LOAD: AVG 0.119653 MAX 0.165617 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.195 MB LDB: TIME 18443 LOAD: AVG 0.119653 MAX 0.165617 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.199 MB LDB: TIME 18443 LOAD: AVG 0.119653 MAX 0.165617 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.199 MB LDB: ============== END OF LOAD BALANCING =============== 18443 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18443 PRESSURE: 7001000 126.409 -124.77 122.157 -124.768 -37.4179 -164.788 122.156 -164.788 98.882 GPRESSURE: 7001000 139.669 -210.795 28.6805 -85.8194 -15.5619 -98.0816 140.219 -133.44 166.395 PRESSAVG: 7001000 2.58199 8.98509 -38.3531 8.98513 -31.9136 8.92353 -38.3531 8.92353 45.6781 GPRESSAVG: 7001000 2.87163 9.13794 -38.3371 8.57305 -31.9592 8.66336 -38.0999 8.88604 45.7066 TIMING: 7001000 CPU: 18441.4, 0.00258861/step Wall: 18441.4, 0.00258861/step, 2.15645 hours remaining, 208.398438 MB of memory in use. ENERGY: 7001000 629.8941 1793.7724 1720.3782 94.9434 -212247.0382 18355.2887 0.0000 0.0000 34406.2793 -155246.4822 298.3891 -189652.7615 -155156.2422 299.6633 62.6243 96.8341 562693.0276 5.4488 5.5397 PRESSURE: 7002000 119.702 -6.53727 313.675 -6.53578 -72.9746 -20.0146 313.674 -20.0132 84.0907 GPRESSURE: 7002000 112.295 -14.2908 313.27 56.9012 0.728042 -109.914 371.65 -11.7983 122.682 PRESSAVG: 7002000 24.1898 -9.99818 14.838 -9.9982 -40.6673 -10.3729 14.8381 -10.3729 25.3267 GPRESSAVG: 7002000 24.1835 -10.4232 14.6782 -9.35397 -40.5588 -10.1625 15.0838 -10.5036 25.1146 TIMING: 7002000 CPU: 18444, 0.00256528/step Wall: 18444, 0.00256528/step, 2.13631 hours remaining, 208.601562 MB of memory in use. ENERGY: 7002000 587.6434 1746.0929 1712.9712 91.5911 -212463.2375 18331.5074 0.0000 0.0000 34701.0234 -155292.4081 300.9453 -189993.4315 -155198.7256 299.5164 43.6060 78.5685 562417.8802 2.9497 2.9131 PRESSURE: 7003000 70.1152 -48.8629 73.7521 -48.8636 84.1773 -66.7888 73.7525 -66.7903 -93.6624 GPRESSURE: 7003000 118.861 -76.6165 13.7641 2.75747 98.5478 -35.6473 93.2648 -58.1182 -54.7155 PRESSAVG: 7003000 -32.0052 14.8439 21.0275 14.8439 19.9329 -30.2106 21.0275 -30.2106 8.58392 GPRESSAVG: 7003000 -32.2539 14.7477 21.0843 14.5522 19.6813 -30.4067 21.2326 -30.2826 8.84002 TIMING: 7003000 CPU: 18446.6, 0.00256937/step Wall: 18446.6, 0.00256937/step, 2.139 hours remaining, 208.601562 MB of memory in use. ENERGY: 7003000 576.2612 1776.5103 1711.9242 110.4151 -212583.8738 18354.3935 0.0000 0.0000 34456.7005 -155597.6690 298.8264 -190054.3694 -155497.5745 298.7990 20.2100 54.2309 562519.2960 -1.1628 -1.2442 PRESSURE: 7004000 71.6906 104.435 3.60806 104.435 57.4409 -118.4 3.60908 -118.399 -73.5168 GPRESSURE: 7004000 124.606 31.6397 -43.7776 63.0133 63.3454 -82.3008 -17.2724 -179.581 -21.6043 PRESSAVG: 7004000 -4.1269 8.31497 -36.8774 8.31498 -10.3761 -2.30411 -36.8774 -2.30416 19.9603 GPRESSAVG: 7004000 -3.84791 8.10877 -36.8747 8.52103 -10.3952 -2.15809 -37.1616 -2.05632 19.8032 TIMING: 7004000 CPU: 18449.1, 0.00258176/step Wall: 18449.1, 0.00258176/step, 2.1486 hours remaining, 208.601562 MB of memory in use. ENERGY: 7004000 603.8344 1759.3779 1722.8336 102.3771 -212670.3260 18332.7950 0.0000 0.0000 34299.1260 -155849.9819 297.4598 -190149.1079 -155752.6925 298.2231 18.5383 55.4492 559781.5788 1.8191 1.8534 LDB: ============= START OF LOAD BALANCING ============== 18453.1 LDB: ============== END OF LOAD BALANCING =============== 18453.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18453.1 LDB: ============= START OF LOAD BALANCING ============== 18453.3 LDB: Largest compute 5795 load 0.021415 is 17.9% of average load 0.119687 LDB: Average compute 0.001341 is 1.1% of average load 0.119687 LDB: TIME 18453.3 LOAD: AVG 0.119687 MAX 0.16576 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.898 MB LDB: TIME 18453.3 LOAD: AVG 0.119687 MAX 0.16576 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.898 MB LDB: TIME 18453.3 LOAD: AVG 0.119687 MAX 0.16576 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.898 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18453.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18453.3 PRESSURE: 7005000 -57.6107 17.0722 -145.678 17.071 145.759 25.8931 -145.677 25.8932 -31.3218 GPRESSURE: 7005000 28.4055 77.1685 -146.519 36.245 124.306 27.9188 -126.079 -54.6712 -3.01305 PRESSAVG: 7005000 21.2941 13.8075 -15.6127 13.8075 -18.8558 1.51601 -15.6127 1.51598 -4.85346 GPRESSAVG: 7005000 21.2931 14.2121 -15.5938 13.3264 -18.7501 1.63856 -16.0014 1.41989 -4.82072 TIMING: 7005000 CPU: 18451.7, 0.00258709/step Wall: 18451.7, 0.00258709/step, 2.15232 hours remaining, 208.445312 MB of memory in use. ENERGY: 7005000 554.4075 1749.1651 1684.6800 107.6299 -212775.4554 18359.0049 0.0000 0.0000 34391.9852 -155928.5828 298.2651 -190320.5680 -155832.3425 297.6220 18.9422 49.8994 560132.0388 -0.8050 -0.7592 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7005000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7005000 WRITING COORDINATES TO RESTART FILE AT STEP 7005000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7005000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7006000 -352.734 -2.67561 -109.575 -2.67662 -405.417 -73.8171 -109.575 -73.8167 -343.015 GPRESSURE: 7006000 -355.358 -85.8007 -121.127 4.22883 -328.39 -36.8169 -137.13 -54.0293 -320.3 PRESSAVG: 7006000 -10.2666 2.3995 48.0436 2.39951 2.16286 -13.1768 48.0435 -13.1768 20.487 GPRESSAVG: 7006000 -10.1825 2.68418 47.9953 2.55387 2.1748 -13.4858 48.229 -13.1833 20.6908 TIMING: 7006000 CPU: 18454.3, 0.00259229/step Wall: 18454.3, 0.00259229/step, 2.15592 hours remaining, 208.953125 MB of memory in use. ENERGY: 7006000 558.6320 1780.8591 1680.3441 95.5605 -212014.8007 17609.9502 0.0000 0.0000 34359.9019 -155929.5529 297.9869 -190289.4548 -155836.9899 297.4551 -367.0553 -334.6828 560834.3973 4.1277 4.2277 PRESSURE: 7007000 -73.5711 -10.234 48.5513 -10.2339 254.275 32.6102 48.5529 32.6116 -105.494 GPRESSURE: 7007000 -80.0911 -1.50274 90.2556 -14.5282 323.315 52.9273 9.18976 15.3418 -59.951 PRESSAVG: 7007000 19.5015 30.5546 -3.02306 30.5546 -44.4042 -8.72306 -3.02302 -8.72308 23.6744 GPRESSAVG: 7007000 19.3289 30.1635 -2.97829 30.6608 -44.5627 -8.81431 -2.94003 -8.908 24.007 TIMING: 7007000 CPU: 18456.9, 0.00257093/step Wall: 18456.9, 0.00257093/step, 2.13744 hours remaining, 208.953125 MB of memory in use. ENERGY: 7007000 548.2801 1769.9435 1718.0682 105.7392 -212476.0587 18422.3656 0.0000 0.0000 34452.1115 -155459.5505 298.7866 -189911.6620 -155368.1867 298.0049 25.0701 61.0910 562738.0791 -0.4094 -0.4089 PRESSURE: 7008000 -74.8847 -71.4286 -97.4903 -71.4281 -69.8667 -65.6978 -97.4902 -65.6986 84.1501 GPRESSURE: 7008000 -97.3848 -20.5454 -26.8997 -55.2908 -3.12891 -26.9857 -103.956 -49.459 133.989 PRESSAVG: 7008000 -19.991 13.36 -19.2281 13.36 8.11177 -6.7657 -19.2281 -6.76571 26.9241 GPRESSAVG: 7008000 -19.6108 13.5316 -19.0614 13.1814 8.14598 -6.44684 -19.6845 -6.88446 26.4591 TIMING: 7008000 CPU: 18459.5, 0.00257023/step Wall: 18459.5, 0.00257023/step, 2.13615 hours remaining, 208.953125 MB of memory in use. ENERGY: 7008000 565.9745 1774.9246 1705.5323 99.1334 -211622.9045 17973.6879 0.0000 0.0000 34569.8267 -154933.8251 299.8075 -189503.6519 -154844.7264 299.0959 -20.2004 11.1583 562687.1603 5.0150 4.9981 LDB: ============= START OF LOAD BALANCING ============== 18463.4 LDB: ============== END OF LOAD BALANCING =============== 18463.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18463.4 LDB: ============= START OF LOAD BALANCING ============== 18463.7 LDB: Largest compute 5795 load 0.020098 is 16.8% of average load 0.119562 LDB: Average compute 0.001342 is 1.1% of average load 0.119562 LDB: TIME 18463.7 LOAD: AVG 0.119562 MAX 0.16496 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.676 MB LDB: TIME 18463.7 LOAD: AVG 0.119562 MAX 0.16496 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.879 MB LDB: TIME 18463.7 LOAD: AVG 0.119562 MAX 0.16496 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.879 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18463.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18463.7 PRESSURE: 7009000 -71.1057 57.3051 85.1601 57.3036 -41.6896 -51.5791 85.1608 -51.5799 -25.025 GPRESSURE: 7009000 13.5581 116.182 134.491 4.70981 -35.7919 -70.0582 -3.57871 -12.3823 -10.9223 PRESSAVG: 7009000 20.2936 10.4699 -45.7275 10.4699 -1.48451 23.7557 -45.7275 23.7557 -10.7921 GPRESSAVG: 7009000 20.3401 10.3872 -45.8037 10.5353 -1.42733 23.4838 -45.4868 23.8527 -10.8535 TIMING: 7009000 CPU: 18462.1, 0.00258752/step Wall: 18462.1, 0.00258752/step, 2.1498 hours remaining, 208.847656 MB of memory in use. ENERGY: 7009000 611.4191 1815.9525 1695.5715 110.6962 -212041.0864 18358.0723 0.0000 0.0000 34305.5321 -155143.8427 297.5154 -189449.3748 -155052.3624 299.8057 -45.9401 -11.0520 562701.2220 2.6723 2.6864 PRESSURE: 7010000 64.69 -22.5435 -78.3444 -22.5432 179.993 -169.502 -78.3436 -169.501 -81.161 GPRESSURE: 7010000 104.152 -23.7559 -84.9923 -47.9262 188.948 -156.329 4.56503 -166.276 -33.8799 PRESSAVG: 7010000 18.4181 3.5302 -15.6641 3.53023 -9.24995 8.15069 -15.6641 8.1507 -5.50603 GPRESSAVG: 7010000 18.1533 3.55982 -15.3242 3.6425 -9.31471 8.515 -16.1331 7.98054 -5.28387 TIMING: 7010000 CPU: 18464.6, 0.00257192/step Wall: 18464.6, 0.00257192/step, 2.13612 hours remaining, 208.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7010000 598.8643 1743.6799 1706.6628 91.7201 -212362.4884 18523.8665 0.0000 0.0000 34501.9658 -155195.7289 299.2189 -189697.6947 -155103.3344 299.4198 54.5075 86.4070 564049.1157 1.2207 1.1849 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7010000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7010000 WRITING COORDINATES TO RESTART FILE AT STEP 7010000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7010000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7011000 131.146 71.0838 -102.228 71.0826 -208.125 -39.9491 -102.227 -39.9489 -12.0257 GPRESSURE: 7011000 149.097 131.506 -88.2868 55.6842 -158.682 -56.1398 -101.131 -36.3862 6.58224 PRESSAVG: 7011000 16.5334 -2.49202 4.20996 -2.49199 3.87544 -4.11305 4.20995 -4.11309 -16.8289 GPRESSAVG: 7011000 16.4876 -2.24259 3.77029 -2.29288 3.78149 -4.83508 4.27902 -3.94268 -17.0937 TIMING: 7011000 CPU: 18467.3, 0.00264981/step Wall: 18467.3, 0.00264981/step, 2.20008 hours remaining, 208.847656 MB of memory in use. ENERGY: 7011000 594.8005 1807.1962 1712.8679 102.9242 -212142.0130 18092.7189 0.0000 0.0000 34443.6262 -155387.8791 298.7130 -189831.5052 -155296.5153 299.4973 -29.6682 -1.0011 561817.1036 1.1933 1.0585 PRESSURE: 7012000 -159.717 113.301 -12.0492 113.301 -158.868 163.305 -12.0494 163.305 -151.934 GPRESSURE: 7012000 -137.078 53.1933 28.5107 79.9168 -100.818 205.755 18.9658 138.881 -138.076 PRESSAVG: 7012000 21.9631 -3.94401 29.9264 -3.94399 -3.36028 -18.8911 29.9263 -18.8912 -13.4683 GPRESSAVG: 7012000 22.0023 -3.95948 30.4482 -4.12575 -3.47969 -18.5475 30.0718 -19.0315 -13.3521 TIMING: 7012000 CPU: 18469.8, 0.00256729/step Wall: 18469.8, 0.00256729/step, 2.13085 hours remaining, 208.847656 MB of memory in use. ENERGY: 7012000 636.6466 1826.0940 1705.5546 100.9501 -211894.0576 18068.9347 0.0000 0.0000 34511.8845 -155043.9932 299.3050 -189555.8777 -154945.3996 299.8027 -156.8396 -125.3239 563567.1263 1.7115 1.7235 LDB: ============= START OF LOAD BALANCING ============== 18473.8 LDB: ============== END OF LOAD BALANCING =============== 18473.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18473.8 LDB: ============= START OF LOAD BALANCING ============== 18474 LDB: Largest compute 5795 load 0.020856 is 17.4% of average load 0.119667 LDB: Average compute 0.001338 is 1.1% of average load 0.119667 LDB: TIME 18474 LOAD: AVG 0.119667 MAX 0.16426 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.098 MB LDB: TIME 18474 LOAD: AVG 0.119667 MAX 0.16426 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.305 MB LDB: TIME 18474 LOAD: AVG 0.119667 MAX 0.16426 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.305 MB LDB: ============== END OF LOAD BALANCING =============== 18474 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18474 PRESSURE: 7013000 156.448 -46.7021 7.32267 -46.7022 201.118 -86.7332 7.32188 -86.7337 211.251 GPRESSURE: 7013000 219.465 -85.1255 6.01296 -37.9064 196.937 -67.405 12.6303 -51.9815 244.013 PRESSAVG: 7013000 -10.9386 -37.7142 31.9069 -37.7142 9.81564 27.3917 31.9069 27.3917 2.13314 GPRESSAVG: 7013000 -10.7693 -37.6287 32.1917 -37.7762 9.88613 27.7389 31.8293 27.3626 2.00968 TIMING: 7013000 CPU: 18472.4, 0.00258466/step Wall: 18472.4, 0.00258466/step, 2.14455 hours remaining, 207.285156 MB of memory in use. ENERGY: 7013000 561.4551 1775.6307 1683.1935 100.3908 -212439.7073 18616.6388 0.0000 0.0000 34712.9494 -154989.4491 301.0487 -189702.3985 -154894.5337 300.4041 189.6057 220.1386 561417.1920 0.3367 0.3755 PRESSURE: 7014000 -73.9534 66.1408 185.136 66.141 -27.5431 -56.7076 185.135 -56.7088 -65.8379 GPRESSURE: 7014000 -34.9878 96.8529 74.7537 73.0247 31.9075 -131.839 231.296 20.5577 -58.4677 PRESSAVG: 7014000 15.0052 -5.82108 -6.09262 -5.82106 -16.3563 21.6128 -6.09265 21.6129 5.68608 GPRESSAVG: 7014000 14.528 -5.66708 -6.33542 -5.72983 -16.2965 21.5631 -6.05259 21.7925 5.9886 TIMING: 7014000 CPU: 18475, 0.00257727/step Wall: 18475, 0.00257727/step, 2.1377 hours remaining, 207.285156 MB of memory in use. ENERGY: 7014000 585.9220 1762.8099 1692.8008 104.6478 -212093.1097 18085.9821 0.0000 0.0000 34718.4605 -155142.4865 301.0965 -189860.9470 -155047.4823 300.2579 -55.7782 -20.5160 561130.8508 1.4450 1.4067 PRESSURE: 7015000 -92.7343 8.83886 -146.828 8.83946 222.005 -50.5369 -146.828 -50.5362 -160.053 GPRESSURE: 7015000 -97.7521 32.2829 -143.68 -33.6965 281.398 -7.4399 -177.385 -123.246 -128.342 PRESSAVG: 7015000 47.9222 1.39947 -36.3063 1.39943 -3.52322 -20.578 -36.3063 -20.578 -31.4218 GPRESSAVG: 7015000 48.0687 1.68355 -36.9175 0.53762 -3.65811 -20.7573 -35.9442 -20.7249 -31.405 TIMING: 7015000 CPU: 18477.6, 0.00256582/step Wall: 18477.6, 0.00256582/step, 2.12749 hours remaining, 207.285156 MB of memory in use. ENERGY: 7015000 567.9501 1821.7772 1729.9579 88.7265 -211934.1134 18249.5428 0.0000 0.0000 34439.6163 -155036.5427 298.6782 -189476.1589 -154945.2392 300.0804 -10.2609 18.4347 562723.0559 4.3257 4.3352 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7015000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7015000 WRITING COORDINATES TO RESTART FILE AT STEP 7015000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7015000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7016000 -96.6742 30.6201 -111.737 30.6208 -67.6993 -114.802 -111.737 -114.803 -6.33217 GPRESSURE: 7016000 -81.6652 49.5703 16.4236 5.93306 -23.9564 -109.763 -120.938 -109.917 28.0403 PRESSAVG: 7016000 -12.2432 -13.1931 25.1612 -13.1931 -13.5124 11.6162 25.1613 11.6162 29.2886 GPRESSAVG: 7016000 -12.1967 -13.4186 25.6284 -12.8865 -13.2705 11.337 24.8129 11.7575 29.2061 TIMING: 7016000 CPU: 18480.2, 0.00266923/step Wall: 18480.2, 0.00266923/step, 2.21249 hours remaining, 207.285156 MB of memory in use. ENERGY: 7016000 583.9246 1732.9306 1708.4462 110.2544 -212324.5335 18147.4512 0.0000 0.0000 34541.6301 -155499.8962 299.5629 -190041.5264 -155405.0171 299.3901 -56.9019 -25.8604 562544.1206 1.1777 1.2463 LDB: ============= START OF LOAD BALANCING ============== 18484.2 LDB: ============== END OF LOAD BALANCING =============== 18484.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18484.2 LDB: ============= START OF LOAD BALANCING ============== 18484.4 LDB: Largest compute 5795 load 0.019321 is 16.1% of average load 0.119715 LDB: Average compute 0.001344 is 1.1% of average load 0.119715 LDB: TIME 18484.4 LOAD: AVG 0.119715 MAX 0.163494 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.812 MB LDB: TIME 18484.4 LOAD: AVG 0.119715 MAX 0.163494 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.812 MB LDB: TIME 18484.4 LOAD: AVG 0.119715 MAX 0.163494 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.812 MB LDB: ============== END OF LOAD BALANCING =============== 18484.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18484.4 PRESSURE: 7017000 -156.46 -207.745 2.76596 -207.746 100.173 -78.9599 2.76572 -78.9604 -120.487 GPRESSURE: 7017000 -101.444 -160.5 -64.6503 -216.119 109.964 -183.857 106.287 -87.3092 -81.5225 PRESSAVG: 7017000 37.4794 17.782 -7.66815 17.782 12.149 -3.43754 -7.66813 -3.43757 -27.4381 GPRESSAVG: 7017000 37.6568 17.4136 -7.90217 18.4639 12.2472 -3.65465 -7.39236 -3.46854 -27.5759 TIMING: 7017000 CPU: 18482.8, 0.00257152/step Wall: 18482.8, 0.00257152/step, 2.13079 hours remaining, 207.355469 MB of memory in use. ENERGY: 7017000 608.2890 1790.4315 1710.9639 93.5628 -212511.2974 18183.2017 0.0000 0.0000 34671.7862 -155453.0623 300.6917 -190124.8485 -155353.2451 298.8156 -58.9250 -24.3344 561655.1948 7.3967 7.4427 PRESSURE: 7018000 -256.179 -44.4959 -25.8093 -44.496 76.8188 -92.446 -25.8091 -92.4451 63.4938 GPRESSURE: 7018000 -212.534 -3.0991 -52.9939 -53.1046 90.159 -61.883 -33.2575 -191.183 102.268 PRESSAVG: 7018000 14.43 -12.1108 -11.7768 -12.1108 4.8439 -14.0824 -11.7768 -14.0824 -1.62207 GPRESSAVG: 7018000 14.481 -11.9479 -12.0109 -12.1118 4.58997 -13.589 -11.9989 -14.6265 -1.55054 TIMING: 7018000 CPU: 18485.4, 0.00257688/step Wall: 18485.4, 0.00257688/step, 2.13452 hours remaining, 207.613281 MB of memory in use. ENERGY: 7018000 613.9755 1799.9674 1730.6522 107.8670 -212033.7984 17976.7192 0.0000 0.0000 34367.5390 -155437.0780 298.0531 -189804.6170 -155349.2436 299.5686 -38.6222 -6.7025 562287.3270 5.8840 5.8401 PRESSURE: 7019000 -90.5652 -140.276 188.855 -140.275 34.5056 -21.2267 188.854 -21.2265 -13.5066 GPRESSURE: 7019000 -45.4605 -138.124 180.708 -187.089 55.9618 -11.6136 130.297 20.0795 31.6022 PRESSAVG: 7019000 13.2833 10.1343 -10.0065 10.1343 -38.9157 -18.2648 -10.0066 -18.2647 25.1565 GPRESSAVG: 7019000 13.4559 10.2239 -10.1077 9.73669 -39.2319 -18.1348 -9.73875 -18.0551 25.2721 TIMING: 7019000 CPU: 18488, 0.00256869/step Wall: 18488, 0.00256869/step, 2.12702 hours remaining, 207.613281 MB of memory in use. ENERGY: 7019000 590.9199 1807.1873 1712.7025 114.4696 -212341.5595 18373.8334 0.0000 0.0000 34329.1964 -155413.2503 297.7206 -189742.4467 -155323.9179 298.8750 -23.1887 14.0345 562652.3680 -0.1587 -0.1680 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7020000 WRITING COORDINATES TO RESTART FILE AT STEP 7020000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7020000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7020000 -233.377 89.627 -91.7872 89.6272 64.0119 6.43419 -91.7875 6.43346 -242.18 GPRESSURE: 7020000 -188.916 49.5704 -111.683 132.224 113.935 78.6033 -3.62931 16.8511 -234.164 PRESSAVG: 7020000 -14.7749 10.6032 7.3261 10.6032 -9.70529 9.77669 7.32608 9.77672 19.764 GPRESSAVG: 7020000 -15.0156 10.5867 7.56527 11.1007 -9.45139 9.95387 7.00287 9.92341 19.398 TIMING: 7020000 CPU: 18490.5, 0.00258124/step Wall: 18490.5, 0.00258124/step, 2.13669 hours remaining, 207.613281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7020000 571.9701 1751.9618 1729.6707 95.2924 -211554.1345 17921.8956 0.0000 0.0000 34348.8233 -155134.5207 297.8908 -189483.3440 -155045.8323 298.8336 -137.1819 -103.0485 563320.6072 -1.5720 -1.6897 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7020000 LDB: ============= START OF LOAD BALANCING ============== 18494.5 LDB: ============== END OF LOAD BALANCING =============== 18494.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18494.5 LDB: ============= START OF LOAD BALANCING ============== 18494.7 LDB: Largest compute 5795 load 0.019928 is 16.7% of average load 0.119530 LDB: Average compute 0.001343 is 1.1% of average load 0.119530 LDB: TIME 18494.7 LOAD: AVG 0.11953 MAX 0.161695 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.621 MB LDB: TIME 18494.7 LOAD: AVG 0.11953 MAX 0.161695 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.691 MB LDB: TIME 18494.7 LOAD: AVG 0.11953 MAX 0.161695 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.691 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18494.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18494.7 PRESSURE: 7021000 213.597 94.0845 97.961 94.0851 -29.225 200.083 97.9608 200.082 61.6234 GPRESSURE: 7021000 242.53 26.9249 48.4537 82.724 24.9137 206.631 141.218 167.352 77.1398 PRESSAVG: 7021000 49.0419 14.7736 -23.4982 14.7736 -41.6199 -4.10622 -23.4982 -4.10616 11.3409 GPRESSAVG: 7021000 49.1048 14.3775 -23.1495 14.7317 -41.6646 -3.98678 -23.2132 -4.37381 11.4008 TIMING: 7021000 CPU: 18493.1, 0.00257958/step Wall: 18493.1, 0.00257958/step, 2.1346 hours remaining, 207.816406 MB of memory in use. ENERGY: 7021000 615.6695 1784.7223 1697.0569 111.5256 -212372.6199 18411.6371 0.0000 0.0000 34366.4934 -155385.5149 298.0441 -189752.0083 -155288.5380 299.4720 81.9984 114.8611 562357.0462 6.2543 6.2803 PRESSURE: 7022000 -126.798 31.1114 -47.9815 31.1127 -13.5407 39.9908 -47.9806 39.9907 -150.715 GPRESSURE: 7022000 -127.461 75.5401 -22.4134 60.8748 81.5549 -43.429 -33.0525 113.74 -141.206 PRESSAVG: 7022000 -17.2432 -7.05767 -37.3785 -7.05767 20.5702 -26.0744 -37.3785 -26.0743 4.54167 GPRESSAVG: 7022000 -17.3248 -6.63927 -37.8787 -7.49553 20.2897 -26.337 -37.5544 -26.1133 4.82901 TIMING: 7022000 CPU: 18495.7, 0.00257067/step Wall: 18495.7, 0.00257067/step, 2.12652 hours remaining, 207.886719 MB of memory in use. ENERGY: 7022000 614.8977 1718.8739 1708.4198 107.9269 -212574.0083 18178.7929 0.0000 0.0000 34428.7669 -155816.3301 298.5841 -190245.0970 -155721.8481 298.6317 -97.0179 -62.3706 559047.1895 2.6229 2.5980 PRESSURE: 7023000 272.482 -55.7744 -41.8942 -55.7743 -10.5311 45.4383 -41.8932 45.4401 -40.8524 GPRESSURE: 7023000 269.531 -63.749 -41.8385 -146.38 61.5528 18.1083 -38.8409 0.141049 -20.5382 PRESSAVG: 7023000 -29.2015 12.2129 8.36228 12.2129 5.14011 2.63124 8.36228 2.6312 20.7405 GPRESSAVG: 7023000 -29.2071 12.3903 8.09152 12.189 5.43036 2.23655 8.51636 2.74175 20.4784 TIMING: 7023000 CPU: 18498.3, 0.00256141/step Wall: 18498.3, 0.00256141/step, 2.11814 hours remaining, 207.886719 MB of memory in use. ENERGY: 7023000 606.8034 1803.0470 1711.1075 98.5997 -212825.9227 18463.6557 0.0000 0.0000 34198.5137 -155944.1957 296.5872 -190142.7094 -155853.9492 297.9064 73.6995 103.5151 562913.2186 -1.1069 -1.0995 PRESSURE: 7024000 -310.081 91.7938 -76.6956 91.7948 -168.835 -9.85955 -76.6948 -9.85972 -102.374 GPRESSURE: 7024000 -295.407 45.3449 -100.701 117.876 -93.2814 -136.254 -90.1697 -6.41201 -97.5492 PRESSAVG: 7024000 0.560426 -12.3233 29.4364 -12.3233 -17.4273 -14.597 29.4364 -14.5969 17.4523 GPRESSAVG: 7024000 0.477237 -12.5004 29.9762 -11.8939 -17.6097 -14.7044 29.0564 -14.4851 17.6634 TIMING: 7024000 CPU: 18500.8, 0.00255925/step Wall: 18500.8, 0.00255925/step, 2.11565 hours remaining, 207.886719 MB of memory in use. ENERGY: 7024000 613.3909 1790.6267 1720.8128 104.5981 -212590.5929 18238.0698 0.0000 0.0000 34401.3190 -155721.7755 298.3461 -190123.0944 -155626.5625 298.5008 -193.7633 -162.0792 563060.6046 0.1951 0.1770 LDB: ============= START OF LOAD BALANCING ============== 18504.7 LDB: ============== END OF LOAD BALANCING =============== 18504.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18504.7 LDB: ============= START OF LOAD BALANCING ============== 18505 LDB: Largest compute 5795 load 0.022862 is 19.1% of average load 0.119565 LDB: Average compute 0.001346 is 1.1% of average load 0.119565 LDB: TIME 18505 LOAD: AVG 0.119565 MAX 0.165486 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.559 MB LDB: TIME 18505 LOAD: AVG 0.119565 MAX 0.165486 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.762 MB LDB: TIME 18505 LOAD: AVG 0.119565 MAX 0.165486 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.762 MB LDB: ============== END OF LOAD BALANCING =============== 18505 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18505 PRESSURE: 7025000 62.1425 -53.0785 -56.2048 -53.0783 406.959 156.977 -56.204 156.978 -201.187 GPRESSURE: 7025000 82.4186 -72.1401 -65.1463 -27.2923 411.54 123.52 38.9703 250.884 -122.776 PRESSAVG: 7025000 5.03409 22.2759 4.59408 22.2759 9.70149 2.22772 4.5941 2.2277 -19.4401 GPRESSAVG: 7025000 5.14249 22.3398 4.45525 22.3054 9.44202 2.43333 4.64351 2.1936 -19.1972 TIMING: 7025000 CPU: 18503.4, 0.00258204/step Wall: 18503.4, 0.00258204/step, 2.13377 hours remaining, 208.328125 MB of memory in use. ENERGY: 7025000 596.2707 1811.0798 1726.0089 104.1804 -212831.1171 18392.5951 0.0000 0.0000 34393.2368 -155807.7454 298.2760 -190200.9822 -155714.0289 298.6193 89.3048 123.7276 560540.0116 -1.5682 -1.5376 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7025000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7025000 WRITING COORDINATES TO RESTART FILE AT STEP 7025000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7025000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7026000 134.236 -180.3 54.9435 -180.3 -254.704 101.869 54.9429 101.869 9.55239 GPRESSURE: 7026000 169.963 -151.828 52.1922 -237.257 -254.976 139.966 71.0507 80.6063 65.3304 PRESSAVG: 7026000 17.8683 -3.89595 -9.37416 -3.89592 -25.6514 19.7066 -9.37416 19.7066 5.23611 GPRESSAVG: 7026000 17.7634 -4.219 -9.81612 -3.83478 -25.313 19.7395 -9.0537 19.5001 4.93601 TIMING: 7026000 CPU: 18506.1, 0.00266481/step Wall: 18506.1, 0.00266481/step, 2.20143 hours remaining, 208.398438 MB of memory in use. ENERGY: 7026000 602.4626 1808.8500 1716.3841 108.2613 -213019.9559 18335.5599 0.0000 0.0000 34472.3685 -155976.0694 298.9623 -190448.4379 -155870.8807 297.6132 -36.9721 -6.5611 561085.5883 -0.8490 -0.8712 PRESSURE: 7027000 -0.671976 -213.407 132.449 -213.408 122.293 34.5652 132.449 34.5639 75.4101 GPRESSURE: 7027000 89.4951 -212.259 98.1905 -192.062 180.537 65.2709 147.112 74.1508 34.3804 PRESSAVG: 7027000 30.3087 9.0433 18.8953 9.04324 -2.88261 -6.11905 18.8953 -6.11908 -19.6033 GPRESSAVG: 7027000 30.4393 9.32914 19.1724 9.21297 -2.98684 -6.17879 18.929 -6.04121 -19.9299 TIMING: 7027000 CPU: 18508.6, 0.00257612/step Wall: 18508.6, 0.00257612/step, 2.12745 hours remaining, 208.601562 MB of memory in use. ENERGY: 7027000 592.1529 1800.7188 1732.6428 98.0472 -212390.3876 18372.7053 0.0000 0.0000 34283.0671 -155511.0535 297.3205 -189794.1206 -155419.5347 297.6544 65.6771 101.4709 561395.0951 2.6076 2.5075 PRESSURE: 7028000 87.5067 8.71186 40.5263 8.7121 39.9966 -111.719 40.5251 -111.721 -117.536 GPRESSURE: 7028000 154.547 59.7992 51.6147 -3.71559 16.3646 -92.7239 31.6131 -148.739 -55.5006 PRESSAVG: 7028000 -1.93329 -2.47328 -1.72168 -2.47331 -26.6048 1.25266 -1.72167 1.25265 14.5868 GPRESSAVG: 7028000 -1.99169 -2.41703 -1.90191 -3.01336 -26.6999 0.826297 -1.82229 1.2011 14.6863 TIMING: 7028000 CPU: 18511.2, 0.00257911/step Wall: 18511.2, 0.00257911/step, 2.1292 hours remaining, 208.601562 MB of memory in use. ENERGY: 7028000 596.3554 1760.8786 1721.3174 107.7068 -212670.1217 18377.2939 0.0000 0.0000 34541.2995 -155565.2701 299.5601 -190106.5696 -155470.7601 298.3945 3.3226 38.4705 561530.7745 -4.6504 -4.6684 LDB: ============= START OF LOAD BALANCING ============== 18515.1 LDB: ============== END OF LOAD BALANCING =============== 18515.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18515.1 LDB: ============= START OF LOAD BALANCING ============== 18515.4 LDB: Largest compute 5795 load 0.020699 is 17.3% of average load 0.119677 LDB: Average compute 0.001349 is 1.1% of average load 0.119677 LDB: TIME 18515.4 LOAD: AVG 0.119677 MAX 0.166981 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.355 MB LDB: TIME 18515.4 LOAD: AVG 0.119677 MAX 0.166981 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.559 MB LDB: TIME 18515.4 LOAD: AVG 0.119677 MAX 0.166981 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.559 MB LDB: ============== END OF LOAD BALANCING =============== 18515.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18515.4 PRESSURE: 7029000 -70.0389 -53.5986 -101.232 -53.5983 6.76865 87.9424 -101.231 87.9418 119.835 GPRESSURE: 7029000 -38.4336 -72.9354 -98.2927 -77.6348 63.8864 66.5523 -129.649 101.429 125.321 PRESSAVG: 7029000 -25.0107 -11.6195 9.51425 -11.6195 7.70437 4.96712 9.51422 4.96717 8.23696 GPRESSAVG: 7029000 -25.2052 -11.3729 9.30125 -11.5655 7.77145 5.60436 9.60758 5.17112 8.31557 TIMING: 7029000 CPU: 18513.8, 0.00258557/step Wall: 18513.8, 0.00258557/step, 2.13381 hours remaining, 208.195312 MB of memory in use. ENERGY: 7029000 639.7304 1740.5381 1745.9314 106.8947 -212861.2199 18377.2251 0.0000 0.0000 34406.0829 -155844.8173 298.3874 -190250.9002 -155749.2851 298.3785 18.8548 50.2579 562297.7021 -3.0231 -3.0394 PRESSURE: 7030000 125.547 76.6833 70.9218 76.6832 240.86 -86.3492 70.922 -86.3494 -145.176 GPRESSURE: 7030000 181.946 148.546 84.5145 -73.9012 259.374 -95.2051 61.6209 -29.4771 -115.662 PRESSAVG: 7030000 35.6122 13.3238 -16.8115 13.3239 -44.0535 -44.4955 -16.8115 -44.4955 0.844449 GPRESSAVG: 7030000 35.8265 13.2034 -16.6208 13.5781 -44.0686 -44.6182 -16.9711 -44.2675 0.816242 TIMING: 7030000 CPU: 18516.4, 0.00256612/step Wall: 18516.4, 0.00256612/step, 2.11705 hours remaining, 208.195312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7030000 640.6242 1840.4400 1707.8561 107.2406 -212306.3428 18442.1167 0.0000 0.0000 34464.6005 -155103.4647 298.8949 -189568.0651 -155014.8980 298.8313 73.7436 108.5527 561592.8463 -2.5323 -2.4753 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7030000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7030000 WRITING COORDINATES TO RESTART FILE AT STEP 7030000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7030000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7031000 115.333 33.2575 121.468 33.2581 -4.59728 68.7102 121.467 68.7115 135.734 GPRESSURE: 7031000 140.435 -54.9625 90.2099 85.7126 14.3856 12.0346 259.078 21.4879 201.155 PRESSAVG: 7031000 25.8962 31.402 14.43 31.402 -33.1211 -8.16442 14.43 -8.16443 8.7862 GPRESSAVG: 7031000 25.4393 31.7222 14.4834 31.2968 -32.7888 -8.2482 14.4452 -8.64807 9.04956 TIMING: 7031000 CPU: 18519.5, 0.00313687/step Wall: 18519.5, 0.00313687/step, 2.58705 hours remaining, 208.195312 MB of memory in use. ENERGY: 7031000 583.9122 1777.0069 1734.9739 104.0820 -211818.8270 18266.9689 0.0000 0.0000 34554.4063 -154797.4769 299.6737 -189351.8831 -154706.1376 300.5633 82.1563 118.6585 561867.2069 0.5204 0.5667 PRESSURE: 7032000 119.704 -4.32733 -149.829 -4.32731 56.5236 -116.088 -149.829 -116.086 -48.4922 GPRESSURE: 7032000 162.594 -24.0993 -210.835 -64.6086 51.2791 -127.817 -121.967 -143.637 12.8435 PRESSAVG: 7032000 30.204 11.2987 -29.953 11.2987 -8.42116 -13.6323 -29.9531 -13.6324 7.00725 GPRESSAVG: 7032000 30.4614 11.4212 -29.7296 11.3158 -8.70733 -13.5237 -29.9869 -13.3487 6.64896 TIMING: 7032000 CPU: 18522.1, 0.0025695/step Wall: 18522.1, 0.0025695/step, 2.11841 hours remaining, 208.195312 MB of memory in use. ENERGY: 7032000 621.9606 1832.4549 1731.3005 104.2539 -211974.1577 18144.6832 0.0000 0.0000 34674.5645 -154864.9401 300.7158 -189539.5045 -154771.6015 300.6660 42.5783 75.5721 561775.7107 9.5967 9.4677 LDB: ============= START OF LOAD BALANCING ============== 18526 LDB: ============== END OF LOAD BALANCING =============== 18526 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18526 LDB: ============= START OF LOAD BALANCING ============== 18526.3 LDB: Largest compute 5795 load 0.022358 is 18.7% of average load 0.119522 LDB: Average compute 0.001354 is 1.1% of average load 0.119522 LDB: TIME 18526.3 LOAD: AVG 0.119522 MAX 0.162439 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.945 MB LDB: TIME 18526.3 LOAD: AVG 0.119522 MAX 0.162439 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.02 MB LDB: TIME 18526.3 LOAD: AVG 0.119522 MAX 0.162439 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.02 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18526.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18526.3 PRESSURE: 7033000 -7.62197 24.8373 -143.166 24.8372 52.574 -44.8938 -143.167 -44.8938 -96.5475 GPRESSURE: 7033000 -13.0069 54.718 -78.49 -87.2443 90.5982 -75.0314 -246.256 -6.90559 -31.7063 PRESSAVG: 7033000 -12.655 9.6026 -32.3747 9.60259 24.8011 8.7798 -32.3748 8.77985 5.94575 GPRESSAVG: 7033000 -12.6557 9.59454 -32.393 9.32185 24.8414 8.59224 -32.4578 9.12491 5.85769 TIMING: 7033000 CPU: 18524.7, 0.00259362/step Wall: 18524.7, 0.00259362/step, 2.13758 hours remaining, 208.875000 MB of memory in use. ENERGY: 7033000 594.3148 1795.2986 1708.2949 93.3926 -211981.6678 18340.8005 0.0000 0.0000 34460.5977 -154988.9687 298.8602 -189449.5664 -154897.4724 300.7422 -17.1985 15.2950 562351.7457 6.0306 6.0145 PRESSURE: 7034000 256.226 151.865 81.1695 151.866 10.0535 -93.2123 81.1705 -93.212 -71.9189 GPRESSURE: 7034000 249.111 178.033 14.1318 36.9736 24.0096 14.9129 139.244 -64.4251 30.0297 PRESSAVG: 7034000 -6.10153 20.8878 -0.23815 20.8878 16.033 15.8929 -0.238162 15.893 -19.6505 GPRESSAVG: 7034000 -6.19614 21.2617 -0.322648 21.1397 15.9813 15.7531 -0.116147 15.8496 -19.4274 TIMING: 7034000 CPU: 18527.2, 0.00256814/step Wall: 18527.2, 0.00256814/step, 2.11586 hours remaining, 209.078125 MB of memory in use. ENERGY: 7034000 578.7695 1758.0152 1709.7692 101.9965 -212345.5534 18297.1055 0.0000 0.0000 34611.6264 -155288.2711 300.1700 -189899.8975 -155199.0084 299.8696 64.7869 101.0501 561418.9061 -3.2397 -3.2141 PRESSURE: 7035000 126.456 6.97407 290.008 6.97508 178.243 -47.9576 290.008 -47.9577 145.593 GPRESSURE: 7035000 125.018 30.4734 220.477 -107.231 252.159 -24.5611 321.77 47.615 156.351 PRESSAVG: 7035000 -9.08656 -25.4709 23.6323 -25.471 44.2086 -6.07456 23.6324 -6.07456 -48.42 GPRESSAVG: 7035000 -8.78663 -25.7197 23.656 -25.7372 44.2276 -5.67555 23.5228 -6.1498 -48.5531 TIMING: 7035000 CPU: 18529.8, 0.00255948/step Wall: 18529.8, 0.00255948/step, 2.10801 hours remaining, 209.078125 MB of memory in use. ENERGY: 7035000 607.0694 1767.5199 1707.8405 93.7823 -212840.2456 18614.8852 0.0000 0.0000 34447.0779 -155602.0705 298.7429 -190049.1484 -155516.4760 298.9765 150.0971 177.8429 560713.4783 -4.4326 -4.3707 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7035000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7035000 WRITING COORDINATES TO RESTART FILE AT STEP 7035000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7035000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7036000 7.32107 -71.2244 -25.2151 -71.2238 38.5184 5.34375 -25.2154 5.34285 198.412 GPRESSURE: 7036000 36.4801 -20.9478 81.3188 -50.2069 71.8805 -21.7561 -61.5212 72.1243 232.698 PRESSAVG: 7036000 -4.18895 -5.01425 34.0553 -5.01421 3.01822 20.0341 34.0553 20.0342 12.4467 GPRESSAVG: 7036000 -4.20295 -5.74631 33.9329 -4.64907 3.12013 19.9912 34.1941 20.3391 12.1447 TIMING: 7036000 CPU: 18532.4, 0.00258382/step Wall: 18532.4, 0.00258382/step, 2.12734 hours remaining, 209.406250 MB of memory in use. ENERGY: 7036000 625.3666 1812.3153 1691.2912 96.0455 -212479.6700 18407.2538 0.0000 0.0000 34342.5065 -155504.8912 297.8360 -189847.3977 -155428.5158 298.5340 81.4171 113.6863 561213.9221 3.7586 3.6873 LDB: ============= START OF LOAD BALANCING ============== 18536.3 LDB: ============== END OF LOAD BALANCING =============== 18536.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18536.3 LDB: ============= START OF LOAD BALANCING ============== 18536.6 LDB: Largest compute 5795 load 0.021030 is 17.6% of average load 0.119596 LDB: Average compute 0.001346 is 1.1% of average load 0.119596 LDB: TIME 18536.6 LOAD: AVG 0.119596 MAX 0.162364 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.844 MB LDB: TIME 18536.6 LOAD: AVG 0.119596 MAX 0.162364 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.848 MB LDB: TIME 18536.6 LOAD: AVG 0.119596 MAX 0.162364 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.848 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18536.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18536.6 PRESSURE: 7037000 -104.228 48.3555 -66.2081 48.3564 -102.603 -25.5794 -66.2085 -25.5804 -62.6329 GPRESSURE: 7037000 -100.977 27.9862 -56.616 17.5351 -54.4537 -58.7409 -73.6154 -1.50095 -12.0477 PRESSAVG: 7037000 -26.2708 -15.5947 8.32761 -15.5947 38.9323 6.25734 8.32759 6.25732 -3.10728 GPRESSAVG: 7037000 -26.5025 -15.541 8.65077 -15.4504 38.7189 5.95606 7.946 6.24527 -2.86246 TIMING: 7037000 CPU: 18535, 0.00257676/step Wall: 18535, 0.00257676/step, 2.12082 hours remaining, 208.804688 MB of memory in use. ENERGY: 7037000 613.4110 1827.8406 1701.5646 100.6554 -212313.9085 18157.2490 0.0000 0.0000 34427.3853 -155485.8025 298.5721 -189913.1878 -155399.7507 298.7801 -89.8211 -55.8262 561610.8514 3.1847 3.1180 PRESSURE: 7038000 -298.592 22.6084 -39.6424 22.6096 -170.733 83.178 -39.6428 83.1781 -99.3697 GPRESSURE: 7038000 -287.138 72.2641 -19.7107 -36.6067 -128.931 60.3734 -95.6494 118.144 -44.0147 PRESSAVG: 7038000 -28.6756 -38.1319 -3.14549 -38.1319 -5.69611 -12.7485 -3.14547 -12.7485 26.9138 GPRESSAVG: 7038000 -28.5637 -37.8586 -3.08224 -38.8276 -5.73953 -12.9836 -3.29943 -12.5386 26.9938 TIMING: 7038000 CPU: 18537.5, 0.00256573/step Wall: 18537.5, 0.00256573/step, 2.11103 hours remaining, 208.804688 MB of memory in use. ENERGY: 7038000 598.9668 1743.3665 1719.8187 101.8774 -211930.8620 17968.1133 0.0000 0.0000 34231.7147 -155567.0047 296.8752 -189798.7193 -155467.9132 298.9147 -189.5648 -153.3613 562889.6035 -2.4860 -2.4365 PRESSURE: 7039000 -104.862 -50.5513 102.273 -50.5515 -83.5491 33.6926 102.274 33.6911 -126.588 GPRESSURE: 7039000 -13.6023 -15.2501 88.4686 -51.649 -60.8514 59.0774 27.7954 -39.9883 -143.278 PRESSAVG: 7039000 13.4082 -11.3195 12.9566 -11.3195 -8.32572 -19.9968 12.9566 -19.9968 0.482004 GPRESSAVG: 7039000 13.6452 -11.5561 12.7127 -10.9195 -8.56633 -20.1783 13.049 -20.0239 0.174732 TIMING: 7039000 CPU: 18540.1, 0.00256831/step Wall: 18540.1, 0.00256831/step, 2.11244 hours remaining, 208.804688 MB of memory in use. ENERGY: 7039000 608.2358 1796.2468 1696.5825 95.1702 -212515.6136 18247.3769 0.0000 0.0000 34555.1274 -155516.8741 299.6800 -190072.0014 -155421.9226 298.7273 -104.9997 -72.5771 561453.0009 1.8548 1.7512 PRESSURE: 7040000 -285.474 -90.8167 -96.0643 -90.816 -14.6678 92.449 -96.0639 92.4499 -543.279 GPRESSURE: 7040000 -273.057 -51.5557 -60.8398 -83.6212 -3.15231 60.6671 -37.4957 125.652 -468.348 PRESSAVG: 7040000 5.02352 30.4532 14.794 30.4532 4.02963 -22.5074 14.794 -22.5074 -5.21417 GPRESSAVG: 7040000 4.838 30.4636 14.8666 30.3065 3.87608 -22.0423 14.7891 -22.6819 -4.91453 TIMING: 7040000 CPU: 18542.7, 0.00257166/step Wall: 18542.7, 0.00257166/step, 2.11448 hours remaining, 208.804688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7040000 617.1353 1772.1288 1705.3530 97.0728 -212205.1363 17853.8162 0.0000 0.0000 34433.2378 -155726.3923 298.6229 -190159.6302 -155630.7266 298.5586 -281.1402 -248.1858 560550.3063 1.2797 1.2665 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7040000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7040000 WRITING COORDINATES TO RESTART FILE AT STEP 7040000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7040000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 18546.7 LDB: ============== END OF LOAD BALANCING =============== 18546.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18546.7 LDB: ============= START OF LOAD BALANCING ============== 18546.9 LDB: Largest compute 5795 load 0.021653 is 18.1% of average load 0.119700 LDB: Average compute 0.001348 is 1.1% of average load 0.119700 LDB: TIME 18546.9 LOAD: AVG 0.1197 MAX 0.162688 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.984 MB LDB: TIME 18546.9 LOAD: AVG 0.1197 MAX 0.162688 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.988 MB LDB: TIME 18546.9 LOAD: AVG 0.1197 MAX 0.162688 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.988 MB LDB: ============== END OF LOAD BALANCING =============== 18547 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18547 PRESSURE: 7041000 130.253 65.6396 127.762 65.6389 51.1355 52.5876 127.761 52.5872 53.3721 GPRESSURE: 7041000 115.415 112.614 101.858 61.511 147.776 49.4742 76.8852 51.543 73.9896 PRESSAVG: 7041000 -23.175 15.4396 9.12351 15.4396 0.110274 9.99208 9.12347 9.99207 21.5788 GPRESSAVG: 7041000 -23.0829 15.09 9.82807 15.4585 0.483591 9.86912 8.12104 9.84392 21.2367 TIMING: 7041000 CPU: 18545.3, 0.0026798/step Wall: 18545.3, 0.0026798/step, 2.20264 hours remaining, 209.062500 MB of memory in use. ENERGY: 7041000 575.8106 1843.5214 1729.4824 100.7710 -212409.8794 18295.7442 0.0000 0.0000 34306.2787 -155558.2712 297.5218 -189864.5499 -155469.5950 299.5142 78.2536 112.3935 559066.3519 -0.4953 -0.4542 PRESSURE: 7042000 -166.552 -53.5421 -95.159 -53.5436 105.12 -88.6367 -95.1595 -88.6369 -92.6135 GPRESSURE: 7042000 -139.414 -50.6039 -146.462 -63.4075 181.344 -139.006 -29.6522 -42.3158 -85.9672 PRESSAVG: 7042000 -3.83551 9.97672 -23.0523 9.97675 -8.16079 20.5272 -23.0524 20.5273 10.8553 GPRESSAVG: 7042000 -3.97984 10.4478 -23.0464 9.77729 -8.17797 20.7667 -22.6665 20.6353 10.7333 TIMING: 7042000 CPU: 18547.9, 0.00256081/step Wall: 18547.9, 0.00256081/step, 2.10413 hours remaining, 209.300781 MB of memory in use. ENERGY: 7042000 627.3014 1821.3718 1692.2921 100.9171 -212653.3873 18422.4587 0.0000 0.0000 34386.1994 -155602.8468 298.2150 -189989.0461 -155507.3085 298.5642 -51.3484 -14.6791 562112.3783 -0.3803 -0.4748 PRESSURE: 7043000 -97.007 -8.90765 84.3307 -8.90659 -118.727 6.41868 84.3309 6.41769 104.436 GPRESSURE: 7043000 -27.2782 -7.5544 38.0834 73.6247 -133.655 48.5727 31.9074 -23.978 146.915 PRESSAVG: 7043000 0.226331 0.741947 -2.17741 0.741972 15.7958 25.162 -2.17743 25.162 -6.68252 GPRESSAVG: 7043000 0.551504 0.231286 -2.86304 1.34456 15.5553 25.2244 -1.99393 25.3197 -6.52237 TIMING: 7043000 CPU: 18550.5, 0.00256571/step Wall: 18550.5, 0.00256571/step, 2.10745 hours remaining, 209.300781 MB of memory in use. ENERGY: 7043000 583.7159 1814.5035 1740.1538 102.7115 -212156.3260 18179.3249 0.0000 0.0000 34336.7183 -155399.1981 297.7858 -189735.9165 -155305.1823 298.9451 -37.0995 -4.6728 563112.0677 3.1132 3.1948 PRESSURE: 7044000 -79.1103 51.6469 107.678 51.6463 -108.024 -56.1643 107.679 -56.1642 -16.3171 GPRESSURE: 7044000 -58.7982 42.8237 29.56 104.504 -79.6902 -91.2925 140.288 -66.8754 36.834 PRESSAVG: 7044000 7.88077 9.66347 -6.34045 9.66345 19.1829 -16.4258 -6.34047 -16.4259 -14.1526 GPRESSAVG: 7044000 7.48873 9.91401 -5.70945 9.05438 19.3963 -16.7718 -6.33717 -16.5072 -14.1988 TIMING: 7044000 CPU: 18553, 0.00256617/step Wall: 18553, 0.00256617/step, 2.10711 hours remaining, 209.300781 MB of memory in use. ENERGY: 7044000 595.8872 1786.8387 1725.7669 99.2482 -212240.3594 18016.8239 0.0000 0.0000 34590.6433 -155425.1512 299.9880 -190015.7944 -155323.4464 299.1686 -67.8170 -33.8848 560064.4126 4.3037 4.2287 LDB: ============= START OF LOAD BALANCING ============== 18557 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 18557 LDB: =============== DONE WITH MIGRATION ================ 18557 LDB: ============= START OF LOAD BALANCING ============== 18557.2 LDB: Largest compute 5795 load 0.019926 is 16.7% of average load 0.119637 LDB: Average compute 0.001340 is 1.1% of average load 0.119637 LDB: TIME 18557.2 LOAD: AVG 0.119637 MAX 0.166413 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.363 MB LDB: TIME 18557.2 LOAD: AVG 0.119637 MAX 0.166413 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.48 MB LDB: TIME 18557.2 LOAD: AVG 0.119637 MAX 0.166413 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.48 MB LDB: ============== END OF LOAD BALANCING =============== 18557.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18557.2 PRESSURE: 7045000 165.934 -30.7984 -53.0841 -30.7986 212.66 256.57 -53.0848 256.568 -122.685 GPRESSURE: 7045000 227.124 2.18435 -32.3966 -171.139 160.539 290.042 -29.6632 156.53 -43.7238 PRESSAVG: 7045000 27.9893 -4.37495 4.06942 -4.37498 -4.36388 -5.66005 4.06938 -5.66006 -34.2032 GPRESSAVG: 7045000 28.0842 -3.97851 3.61818 -4.44685 -4.49712 -5.77428 4.47734 -5.7752 -34.3061 TIMING: 7045000 CPU: 18555.6, 0.00258226/step Wall: 18555.6, 0.00258226/step, 2.11961 hours remaining, 207.375000 MB of memory in use. ENERGY: 7045000 610.2576 1821.3318 1699.7970 99.7067 -212718.9995 18411.5757 0.0000 0.0000 34529.9806 -155546.3502 299.4619 -190076.3308 -155463.2470 298.8521 85.3029 114.6463 561791.5283 -3.5259 -3.5730 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7045000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7045000 WRITING COORDINATES TO RESTART FILE AT STEP 7045000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7045000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7046000 104.56 49.0512 98.5819 49.0513 97.2039 -36.7872 98.5835 -36.787 59.6231 GPRESSURE: 7046000 124.697 45.0603 92.9637 18.4795 130.771 42.9528 69.2386 -65.8862 106.145 PRESSAVG: 7046000 -12.1065 7.04743 33.7601 7.04745 -4.56317 -16.5045 33.7601 -16.5045 26.4179 GPRESSAVG: 7046000 -12.1465 6.70869 33.8526 7.67033 -4.45922 -16.2423 33.5872 -16.8468 26.2381 TIMING: 7046000 CPU: 18558.2, 0.00260476/step Wall: 18558.2, 0.00260476/step, 2.13735 hours remaining, 207.375000 MB of memory in use. ENERGY: 7046000 554.1322 1776.6117 1733.2061 98.3559 -212534.6757 18476.8990 0.0000 0.0000 34540.5103 -155354.9603 299.5532 -189895.4707 -155266.6406 298.7648 87.1291 120.5378 563354.2877 3.2494 3.2108 PRESSURE: 7047000 -56.5242 13.5745 14.4548 13.5735 8.37868 -140.465 14.4536 -140.466 18.3746 GPRESSURE: 7047000 -96.1038 -60.0323 -65.2902 93.379 82.0316 -78.0518 58.084 -176.67 83.9283 PRESSAVG: 7047000 38.8905 8.7409 -22.8505 8.74089 -20.0229 -9.75739 -22.8505 -9.75744 -14.2957 GPRESSAVG: 7047000 38.7404 8.74686 -22.9982 8.54063 -19.8167 -9.78852 -22.9756 -9.70411 -14.3522 TIMING: 7047000 CPU: 18560.8, 0.00257415/step Wall: 18560.8, 0.00257415/step, 2.11152 hours remaining, 207.375000 MB of memory in use. ENERGY: 7047000 599.2657 1766.7335 1723.1665 111.4424 -212145.8503 18289.9585 0.0000 0.0000 34534.5426 -155120.7411 299.5015 -189655.2837 -155032.9589 299.7606 -9.9236 23.2854 563652.8566 1.5240 1.5238 PRESSURE: 7048000 6.83751 -74.43 -87.8716 -74.4303 -99.8371 109.937 -87.8716 109.936 -254.72 GPRESSURE: 7048000 10.5665 -79.7943 -69.9819 -44.7199 -85.973 83.7628 -68.3089 68.908 -172.615 PRESSAVG: 7048000 -13.4077 -19.2842 -66.9422 -19.2842 15.0139 -13.7282 -66.9422 -13.7283 22.6001 GPRESSAVG: 7048000 -13.3694 -19.3982 -66.9689 -19.4892 14.9201 -13.6241 -67.3122 -13.2945 22.627 TIMING: 7048000 CPU: 18563.4, 0.00257625/step Wall: 18563.4, 0.00257625/step, 2.11252 hours remaining, 207.375000 MB of memory in use. ENERGY: 7048000 581.9379 1793.9950 1726.7319 97.3224 -212288.2945 18175.4449 0.0000 0.0000 34415.8308 -155497.0316 298.4719 -189912.8624 -155399.6531 298.9363 -115.9064 -82.6738 561815.0951 8.0688 8.0592 LDB: ============= START OF LOAD BALANCING ============== 18567.3 LDB: ============== END OF LOAD BALANCING =============== 18567.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18567.3 LDB: ============= START OF LOAD BALANCING ============== 18567.6 LDB: Largest compute 5795 load 0.019740 is 16.5% of average load 0.119660 LDB: Average compute 0.001338 is 1.1% of average load 0.119660 LDB: TIME 18567.6 LOAD: AVG 0.11966 MAX 0.164111 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.371 MB LDB: TIME 18567.6 LOAD: AVG 0.11966 MAX 0.164111 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.441 MB LDB: TIME 18567.6 LOAD: AVG 0.11966 MAX 0.164111 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.441 MB LDB: ============== END OF LOAD BALANCING =============== 18567.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18567.6 PRESSURE: 7049000 -34.5955 81.3006 -91.3706 81.3004 -186.364 -50.2952 -91.3716 -50.2953 -49.6088 GPRESSURE: 7049000 -4.09635 107.19 -80.9763 33.0215 -192.126 -71.4741 -116.019 -6.22188 13.8667 PRESSAVG: 7049000 -21.4134 -8.04337 32.2314 -8.04338 46.7338 51.1538 32.2314 51.1538 -15.3584 GPRESSAVG: 7049000 -21.5119 -7.84611 32.2248 -8.05246 46.7683 51.0457 32.2751 50.8616 -15.2476 TIMING: 7049000 CPU: 18566, 0.00259015/step Wall: 18566, 0.00259015/step, 2.12321 hours remaining, 208.429688 MB of memory in use. ENERGY: 7049000 586.3351 1755.7312 1732.0099 102.4694 -212271.5402 18064.9528 0.0000 0.0000 34237.3392 -155792.7025 296.9240 -190030.0417 -155693.1946 298.4803 -90.1895 -60.7851 560305.2329 3.3206 3.3363 PRESSURE: 7050000 -143.211 72.3163 -43.1612 72.3175 121.788 42.6871 -43.1614 42.6882 -78.3004 GPRESSURE: 7050000 -138.522 64.3495 -2.34626 81.9878 157.983 22.5087 -0.797742 -7.37622 -23.1014 PRESSAVG: 7050000 20.4441 5.94224 25.5631 5.94226 12.4669 40.0036 25.5631 40.0036 -16.2767 GPRESSAVG: 7050000 20.3386 5.94427 25.6706 6.09511 12.6081 39.8531 25.7446 40.3673 -16.3215 TIMING: 7050000 CPU: 18568.5, 0.00257649/step Wall: 18568.5, 0.00257649/step, 2.11129 hours remaining, 208.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7050000 648.3667 1766.3127 1696.2348 105.0715 -212856.3498 18543.4947 0.0000 0.0000 34047.3939 -156049.4754 295.2767 -190096.8693 -155958.9520 297.6171 -33.2412 -1.2137 561125.3557 5.5448 5.5417 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7050000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7050000 WRITING COORDINATES TO RESTART FILE AT STEP 7050000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7050000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7051000 24.0361 -199.648 -17.026 -199.651 61.2622 -26.7037 -17.0257 -26.7027 -59.958 GPRESSURE: 7051000 121.64 -93.1813 -35.6168 -181.881 108.255 30.9279 16.2882 -48.618 -107.052 PRESSAVG: 7051000 0.836897 -0.310847 11.4973 -0.310869 -5.8394 5.9932 11.4973 5.99324 -5.54973 GPRESSAVG: 7051000 0.778829 -0.327214 11.8243 -0.082653 -5.84055 6.15562 11.1239 5.878 -5.46142 TIMING: 7051000 CPU: 18571.1, 0.00259551/step Wall: 18571.1, 0.00259551/step, 2.12615 hours remaining, 208.644531 MB of memory in use. ENERGY: 7051000 576.4848 1806.0785 1710.2110 111.6013 -212439.9874 18167.3661 0.0000 0.0000 34451.9975 -155616.2481 298.7856 -190068.2455 -155515.4919 297.7482 8.4468 40.9478 559061.5595 -3.5174 -3.5077 PRESSURE: 7052000 336.312 -49.4652 39.8136 -49.4643 182.866 7.45636 39.8139 7.45622 185.257 GPRESSURE: 7052000 309.62 -124.866 23.5963 -0.326619 260.809 -6.89559 73.4893 96.5428 239.788 PRESSAVG: 7052000 5.66755 12.2519 -10.2639 12.252 33.5619 22.4461 -10.264 22.4461 -23.116 GPRESSAVG: 7052000 5.64892 12.2417 -10.3999 11.9078 33.6316 21.6201 -10.1167 22.5331 -23.2614 TIMING: 7052000 CPU: 18573.7, 0.00256881/step Wall: 18573.7, 0.00256881/step, 2.10357 hours remaining, 208.644531 MB of memory in use. ENERGY: 7052000 621.4152 1781.1765 1730.8622 110.2606 -212968.3743 18774.0905 0.0000 0.0000 34463.3284 -155487.2409 298.8839 -189950.5693 -155395.0412 298.9345 234.8117 270.0724 561674.1198 5.3711 5.3397 LDB: ============= START OF LOAD BALANCING ============== 18577.6 LDB: ============== END OF LOAD BALANCING =============== 18577.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18577.6 LDB: ============= START OF LOAD BALANCING ============== 18577.9 LDB: Largest compute 5795 load 0.021367 is 17.9% of average load 0.119630 LDB: Average compute 0.001342 is 1.1% of average load 0.119630 LDB: TIME 18577.9 LOAD: AVG 0.11963 MAX 0.165593 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.852 MB LDB: TIME 18577.9 LOAD: AVG 0.11963 MAX 0.165593 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.922 MB LDB: TIME 18577.9 LOAD: AVG 0.11963 MAX 0.165593 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.922 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18577.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18577.9 PRESSURE: 7053000 142.17 -94.6912 24.586 -94.6904 125.739 -69.6708 24.5868 -69.6699 -49.4251 GPRESSURE: 7053000 193.5 -123.527 74.6698 -28.5955 132.29 8.13802 -73.5593 -23.6927 -12.5156 PRESSAVG: 7053000 5.57132 -7.25188 -7.18543 -7.25184 -4.71012 16.5179 -7.18544 16.5179 -5.03985 GPRESSAVG: 7053000 5.51857 -7.13056 -7.57752 -7.194 -4.60551 17.3772 -7.09677 15.8857 -5.18431 TIMING: 7053000 CPU: 18576.3, 0.00259635/step Wall: 18576.3, 0.00259635/step, 2.1254 hours remaining, 207.613281 MB of memory in use. ENERGY: 7053000 567.2758 1830.6951 1683.9713 92.6392 -212268.2177 18204.1201 0.0000 0.0000 34380.2301 -155509.2861 298.1632 -189889.5162 -155411.0484 298.8502 72.8277 104.4247 562247.6099 -1.3929 -1.4238 PRESSURE: 7054000 198.014 136.705 -47.402 136.705 195.485 -15.498 -47.4038 -15.4978 -195.054 GPRESSURE: 7054000 180.831 131.995 -74.4972 56.219 216.007 -24.9024 60.7836 -22.8264 -100.227 PRESSAVG: 7054000 -13.3887 6.01709 11.8569 6.01712 32.3001 -0.208602 11.8569 -0.20861 -10.199 GPRESSAVG: 7054000 -13.1748 5.89367 12.2988 6.14688 31.9008 -0.0747432 11.7065 -0.394853 -9.94395 TIMING: 7054000 CPU: 18578.9, 0.00258063/step Wall: 18578.9, 0.00258063/step, 2.11182 hours remaining, 207.683594 MB of memory in use. ENERGY: 7054000 652.0125 1848.1737 1702.1834 98.2218 -212861.7662 18487.9456 0.0000 0.0000 34564.9409 -155508.2883 299.7651 -190073.2292 -155415.7393 299.0444 66.1482 98.8702 559846.5751 2.9041 2.9273 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7055000 WRITING COORDINATES TO RESTART FILE AT STEP 7055000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7055000 113.369 -74.4971 30.6318 -74.4971 -260.229 -58.9359 30.6323 -58.9377 9.63677 GPRESSURE: 7055000 139.142 -127.387 43.8725 -64.7138 -234.787 -161.04 25.825 28.0783 53.6158 PRESSAVG: 7055000 -28.3765 12.4749 23.3169 12.4748 57.403 13.1771 23.3169 13.1771 -23.3944 GPRESSAVG: 7055000 -28.4758 12.0454 23.2072 12.55 57.4555 12.6096 23.8604 13.1862 -23.4138 TIMING: 7055000 CPU: 18581.5, 0.00264157/step Wall: 18581.5, 0.00264157/step, 2.16095 hours remaining, 208.089844 MB of memory in use. ENERGY: 7055000 593.4831 1828.9100 1684.7477 91.5775 -212094.7458 18018.5081 0.0000 0.0000 34282.9397 -155594.5797 297.3194 -189877.5194 -155505.7376 299.0772 -45.7410 -14.0097 561455.5825 1.8774 1.8553 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7055000 WRITING VELOCITIES TO RESTART FILE AT STEP 7055000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7056000 255.369 172.007 -29.1098 172.007 -65.6272 88.874 -29.1095 88.8735 -165.585 GPRESSURE: 7056000 283.471 167.631 99.4302 162.116 -19.5898 111.475 -85.6054 51.5493 -135.317 PRESSAVG: 7056000 11.0021 20.3894 12.2368 20.3894 -2.63234 8.99089 12.2368 8.99088 -2.43165 GPRESSAVG: 7056000 11.1433 20.5779 12.4507 20.1833 -2.58842 9.13584 11.8233 9.43597 -2.31369 TIMING: 7056000 CPU: 18584.1, 0.00258301/step Wall: 18584.1, 0.00258301/step, 2.11232 hours remaining, 208.089844 MB of memory in use. ENERGY: 7056000 634.9077 1835.8564 1692.1236 101.4141 -213039.9651 18487.7472 0.0000 0.0000 34468.3007 -155819.6153 298.9270 -190287.9161 -155729.7929 297.7838 8.0522 42.8545 561527.2713 1.9794 2.0804 LDB: ============= START OF LOAD BALANCING ============== 18588 LDB: ============== END OF LOAD BALANCING =============== 18588 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18588 LDB: ============= START OF LOAD BALANCING ============== 18588.3 LDB: Largest compute 5795 load 0.021713 is 18.2% of average load 0.119603 LDB: Average compute 0.001343 is 1.1% of average load 0.119603 LDB: TIME 18588.3 LOAD: AVG 0.119603 MAX 0.164605 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.816 MB LDB: TIME 18588.3 LOAD: AVG 0.119603 MAX 0.164605 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.84 MB LDB: TIME 18588.3 LOAD: AVG 0.119603 MAX 0.164605 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.84 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18588.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18588.3 PRESSURE: 7057000 -96.1324 -49.4089 19.4515 -49.41 11.9685 5.11102 19.4512 5.11045 104.319 GPRESSURE: 7057000 -43.1622 -81.965 34.9142 38.7245 95.0872 61.5931 71.867 -57.7982 73.0076 PRESSAVG: 7057000 25.0304 -15.4669 -7.27761 -15.467 7.20739 -15.7742 -7.27762 -15.7742 -7.45505 GPRESSAVG: 7057000 25.1485 -15.1246 -7.02859 -15.2521 7.36707 -16.0445 -7.03912 -15.716 -7.59607 TIMING: 7057000 CPU: 18586.7, 0.00258859/step Wall: 18586.7, 0.00258859/step, 2.11617 hours remaining, 207.082031 MB of memory in use. ENERGY: 7057000 585.8183 1827.9609 1702.0288 104.3649 -212296.2052 18164.7741 0.0000 0.0000 34466.2471 -155445.0111 298.9092 -189911.2582 -155353.4684 298.4545 6.7185 41.6442 560183.1839 8.2609 8.3065 PRESSURE: 7058000 2.49344 -77.5801 -73.5185 -77.5812 -106.81 -106.46 -73.5185 -106.459 -476.183 GPRESSURE: 7058000 73.2721 -53.2 -39.865 -64.7464 -91.7751 -118.858 -5.51516 -70.6655 -455.781 PRESSAVG: 7058000 -2.33266 2.26901 30.9487 2.26902 28.9138 -7.64843 30.9486 -7.64846 -3.99795 GPRESSAVG: 7058000 -2.17168 2.05612 30.5001 1.91245 28.8444 -7.20739 31.1399 -8.13533 -3.92161 TIMING: 7058000 CPU: 18589.3, 0.00257611/step Wall: 18589.3, 0.00257611/step, 2.10525 hours remaining, 207.082031 MB of memory in use. ENERGY: 7058000 605.4068 1739.6968 1684.4280 93.4516 -211919.0945 17795.7653 0.0000 0.0000 34461.1170 -155539.2288 298.8647 -190000.3459 -155442.1667 298.9294 -193.5000 -158.0946 560649.6438 7.5277 7.5837 PRESSURE: 7059000 -22.4873 28.5602 -73.829 28.5607 -97.83 -161.652 -73.8284 -161.651 44.8551 GPRESSURE: 7059000 -57.2383 -10.426 -192.093 1.07869 -23.501 -207.198 0.663151 -204.231 117.507 PRESSAVG: 7059000 -4.99388 12.7853 16.7587 12.7853 0.288096 -31.7738 16.7587 -31.7738 -3.90597 GPRESSAVG: 7059000 -5.19603 13.2617 17.2088 12.6409 0.495283 -32.4673 16.8393 -30.9575 -3.99865 TIMING: 7059000 CPU: 18591.9, 0.00258277/step Wall: 18591.9, 0.00258277/step, 2.10998 hours remaining, 207.082031 MB of memory in use. ENERGY: 7059000 603.7102 1825.2093 1707.1777 101.8452 -212177.2557 18130.1711 0.0000 0.0000 34347.4830 -155461.6592 297.8792 -189809.1423 -155371.0660 298.9940 -25.1541 12.2561 561677.3584 -2.8706 -2.8998 PRESSURE: 7060000 -113.176 47.2132 39.2217 47.2149 -105.491 -28.786 39.2223 -28.7868 -298.446 GPRESSURE: 7060000 -62.8416 46.8698 57.3616 71.5888 -37.335 -28.6266 32.1172 -57.9302 -303.453 PRESSAVG: 7060000 -13.2889 -10.9595 17.6355 -10.9596 -0.198845 21.2146 17.6355 21.2146 20.657 GPRESSAVG: 7060000 -13.2084 -10.5866 17.2433 -11.3591 -0.0651149 21.5432 17.8052 20.8331 20.9083 TIMING: 7060000 CPU: 18594.4, 0.00257595/step Wall: 18594.4, 0.00257595/step, 2.10369 hours remaining, 207.082031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7060000 653.2696 1863.2609 1694.7952 103.5326 -212115.8121 17960.1484 0.0000 0.0000 34361.5566 -155479.2488 298.0012 -189840.8054 -155380.9010 298.7555 -172.3706 -134.5433 561408.8309 2.3897 2.5449 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7060000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7060000 WRITING COORDINATES TO RESTART FILE AT STEP 7060000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7060000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 18598.4 LDB: ============== END OF LOAD BALANCING =============== 18598.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18598.4 LDB: ============= START OF LOAD BALANCING ============== 18598.6 LDB: Largest compute 5795 load 0.021387 is 17.9% of average load 0.119649 LDB: Average compute 0.001345 is 1.1% of average load 0.119649 LDB: TIME 18598.7 LOAD: AVG 0.119649 MAX 0.165593 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.102 MB LDB: TIME 18598.7 LOAD: AVG 0.119649 MAX 0.165593 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.105 MB LDB: TIME 18598.7 LOAD: AVG 0.119649 MAX 0.165593 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.105 MB LDB: ============== END OF LOAD BALANCING =============== 18598.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18598.7 PRESSURE: 7061000 -88.3536 -32.5912 55.8996 -32.5905 18.9299 -11.428 55.8995 -11.4281 33.2404 GPRESSURE: 7061000 -27.9656 -28.097 54.6615 -55.6622 43.929 -69.516 78.3282 -39.8911 45.6504 PRESSAVG: 7061000 -12.8566 20.4762 27.1649 20.4762 -22.3241 19.0226 27.1648 19.0226 29.9167 GPRESSAVG: 7061000 -13.0842 20.543 27.5581 20.4034 -22.3733 19.2658 26.9111 18.9614 30.0486 TIMING: 7061000 CPU: 18597.1, 0.00264818/step Wall: 18597.1, 0.00264818/step, 2.16194 hours remaining, 207.046875 MB of memory in use. ENERGY: 7061000 600.7150 1789.0718 1712.8636 95.2992 -212478.2337 18402.3798 0.0000 0.0000 34589.8912 -155288.0131 299.9815 -189877.9043 -155192.9358 298.7412 -12.0611 20.5379 562267.5833 -1.7547 -1.8030 PRESSURE: 7062000 -171.146 -53.7763 98.1479 -53.7755 123.016 67.9025 98.1471 67.9018 -8.96369 GPRESSURE: 7062000 -95.116 19.6372 118.484 -72.7069 129.979 27.1646 52.6618 116.913 9.68361 PRESSAVG: 7062000 -41.6876 -35.9662 -15.409 -35.9662 26.3735 39.9437 -15.409 39.9437 23.2698 GPRESSAVG: 7062000 -41.4884 -36.6551 -15.6232 -35.5999 26.1913 39.6454 -15.1959 40.1681 22.9513 TIMING: 7062000 CPU: 18599.6, 0.00256784/step Wall: 18599.6, 0.00256784/step, 2.09564 hours remaining, 207.046875 MB of memory in use. ENERGY: 7062000 603.2518 1742.1542 1736.3627 86.7010 -212463.1879 18188.5157 0.0000 0.0000 34482.2244 -155623.9781 299.0477 -190106.2025 -155532.7070 298.9093 -19.0315 14.8490 561380.6820 2.6519 2.5514 PRESSURE: 7063000 -2.58245 73.9798 73.1095 73.9796 206.025 49.9127 73.1106 49.9121 -35.8145 GPRESSURE: 7063000 -2.66547 66.9379 96.4608 85.5011 260.024 7.29586 77.6522 22.2633 14.8011 PRESSAVG: 7063000 17.6379 -44.9907 0.709572 -44.9907 -7.75972 -13.3556 0.70958 -13.3556 2.10114 GPRESSAVG: 7063000 17.4684 -45.1231 0.500286 -44.5742 -7.9199 -13.2977 0.569225 -13.4254 2.15042 TIMING: 7063000 CPU: 18602.2, 0.00256516/step Wall: 18602.2, 0.00256516/step, 2.09274 hours remaining, 207.046875 MB of memory in use. ENERGY: 7063000 604.4478 1828.8423 1684.4891 96.8935 -212599.5776 18388.1573 0.0000 0.0000 34403.6993 -155593.0484 298.3667 -189996.7477 -155497.1801 298.4229 55.8760 90.7200 561050.6203 3.9931 3.8996 PRESSURE: 7064000 -160.327 -137.627 -94.5856 -137.627 -180.938 -31.879 -94.5864 -31.8794 -3.28601 GPRESSURE: 7064000 -104.909 -194.834 -101.619 -105.5 -155.989 -82.1949 -45.0043 -46.2473 6.90927 PRESSAVG: 7064000 24.8375 9.26474 -1.91264 9.26468 10.8427 -2.88908 -1.91265 -2.88906 -33.7186 GPRESSAVG: 7064000 24.991 9.62857 -1.58503 8.95006 10.7305 -2.96121 -2.13524 -2.86819 -33.9052 TIMING: 7064000 CPU: 18604.8, 0.00256196/step Wall: 18604.8, 0.00256196/step, 2.08942 hours remaining, 207.046875 MB of memory in use. ENERGY: 7064000 612.8488 1824.5936 1723.3875 95.6992 -212667.7978 18223.3329 0.0000 0.0000 34376.7619 -155811.1739 298.1331 -190187.9358 -155722.5002 298.3750 -114.8505 -84.6628 561346.7906 0.6539 0.6054 LDB: ============= START OF LOAD BALANCING ============== 18608.7 LDB: ============== END OF LOAD BALANCING =============== 18608.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18608.7 LDB: ============= START OF LOAD BALANCING ============== 18609 LDB: Largest compute 5795 load 0.019520 is 16.3% of average load 0.119594 LDB: Average compute 0.001344 is 1.1% of average load 0.119594 LDB: TIME 18609 LOAD: AVG 0.119594 MAX 0.164833 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.559 MB LDB: TIME 18609 LOAD: AVG 0.119594 MAX 0.164833 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.637 MB LDB: TIME 18609 LOAD: AVG 0.119594 MAX 0.164833 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.637 MB LDB: ============== END OF LOAD BALANCING =============== 18609 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18609 PRESSURE: 7065000 35.3315 3.02999 25.2 3.03022 5.04642 20.2386 25.2005 20.2394 80.0758 GPRESSURE: 7065000 86.2743 27.1359 -23.536 34.8273 5.75582 -35.8673 65.817 -38.418 114.463 PRESSAVG: 7065000 -12.8919 -3.63568 -10.1872 -3.63562 15.2439 -11.2101 -10.1872 -11.21 0.215223 GPRESSAVG: 7065000 -12.5407 -3.98718 -9.74069 -3.38783 15.3024 -11.1143 -10.2543 -11.5657 0.293131 TIMING: 7065000 CPU: 18607.4, 0.00259288/step Wall: 18607.4, 0.00259288/step, 2.11391 hours remaining, 207.046875 MB of memory in use. ENERGY: 7065000 575.8145 1780.8800 1724.7182 96.8334 -212619.1264 18353.9468 0.0000 0.0000 34683.0693 -155403.8642 300.7896 -190086.9335 -155311.3820 298.5590 40.1512 68.8310 561845.4816 0.8557 1.0183 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7065000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7065000 WRITING COORDINATES TO RESTART FILE AT STEP 7065000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7065000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7066000 68.5028 39.5296 129.118 39.5291 26.4421 37.1525 129.119 37.1552 37.8163 GPRESSURE: 7066000 91.6902 -5.16835 156.082 8.79439 5.90037 56.2905 110.225 48.6474 140.245 PRESSAVG: 7066000 9.03981 -20.4104 6.56157 -20.4104 -16.03 -6.10217 6.56157 -6.10218 7.66356 GPRESSAVG: 7066000 8.95034 -20.3531 5.69411 -20.4842 -16.1628 -5.82036 6.88758 -6.00141 7.93873 TIMING: 7066000 CPU: 18609.9, 0.00258135/step Wall: 18609.9, 0.00258135/step, 2.1038 hours remaining, 207.066406 MB of memory in use. ENERGY: 7066000 612.8380 1763.5323 1703.6249 104.3216 -212810.3098 18344.9204 0.0000 0.0000 34480.5766 -155800.4960 299.0334 -190281.0726 -155704.7242 298.4548 44.2537 79.2786 560357.1449 0.2245 0.2421 PRESSURE: 7067000 -155.143 -114.946 -81.968 -114.948 -149.208 20.5848 -81.9687 20.5842 -67.5764 GPRESSURE: 7067000 -98.5417 -106.139 -61.2421 -83.0966 -80.2591 34.4315 -49.3733 98.959 -83.2059 PRESSAVG: 7067000 4.03397 5.62826 -13.5544 5.62824 4.08608 -1.12841 -13.5543 -1.1284 -10.0742 GPRESSAVG: 7067000 3.85949 5.40669 -12.9165 6.3 4.36052 -1.35074 -13.2767 -0.986732 -10.2244 TIMING: 7067000 CPU: 18612.5, 0.00257397/step Wall: 18612.5, 0.00257397/step, 2.09707 hours remaining, 207.066406 MB of memory in use. ENERGY: 7067000 613.3450 1790.1117 1705.6651 89.2316 -212877.0724 18342.2649 0.0000 0.0000 34371.4089 -155965.0453 298.0867 -190336.4542 -155871.5266 297.5123 -123.9757 -87.3356 561379.3445 -0.6514 -0.6681 PRESSURE: 7068000 208.69 -273.923 -22.5343 -273.923 118.268 36.7171 -22.5334 36.717 -51.4187 GPRESSURE: 7068000 210.669 -342.856 -43.8817 -227.999 160.509 -66.2905 -7.30543 94.7851 0.424251 PRESSAVG: 7068000 -14.3576 -26.0003 27.5032 -26.0003 14.4196 4.65365 27.5032 4.65365 1.94429 GPRESSAVG: 7068000 -14.4662 -25.9438 27.3141 -26.5257 14.18 4.47378 27.8266 4.97712 2.14613 TIMING: 7068000 CPU: 18615.1, 0.00257341/step Wall: 18615.1, 0.00257341/step, 2.0959 hours remaining, 207.066406 MB of memory in use. ENERGY: 7068000 617.9033 1749.8147 1703.4062 96.6705 -213097.2877 18523.3369 0.0000 0.0000 34442.0082 -155964.1478 298.6990 -190406.1561 -155864.3367 297.8474 91.8461 123.8674 559760.8504 0.6688 0.6200 LDB: ============= START OF LOAD BALANCING ============== 18619 LDB: ============== END OF LOAD BALANCING =============== 18619 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18619 LDB: ============= START OF LOAD BALANCING ============== 18619.3 LDB: Largest compute 5795 load 0.020056 is 16.8% of average load 0.119629 LDB: Average compute 0.001348 is 1.1% of average load 0.119629 LDB: TIME 18619.3 LOAD: AVG 0.119629 MAX 0.165608 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.543 MB LDB: TIME 18619.3 LOAD: AVG 0.119629 MAX 0.165608 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.543 MB LDB: TIME 18619.3 LOAD: AVG 0.119629 MAX 0.165608 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.543 MB LDB: ============== END OF LOAD BALANCING =============== 18619.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18619.3 PRESSURE: 7069000 -132.548 50.7126 -204.871 50.7121 371.757 -101.758 -204.87 -101.758 352.131 GPRESSURE: 7069000 -130.046 -30.6398 -154.153 20.4061 415.229 -118.881 -242.107 -151.071 423.382 PRESSAVG: 7069000 1.52934 5.97614 -23.9009 5.97616 7.98853 13.6511 -23.9009 13.6512 9.93033 GPRESSAVG: 7069000 1.41974 5.4974 -23.7862 5.96749 8.00167 13.8013 -24.5746 13.3016 9.72088 TIMING: 7069000 CPU: 18617.7, 0.00259175/step Wall: 18617.7, 0.00259175/step, 2.11011 hours remaining, 209.406250 MB of memory in use. ENERGY: 7069000 577.4866 1757.1277 1734.6990 104.3528 -212708.6931 18529.1874 0.0000 0.0000 34515.0413 -155490.7983 299.3323 -190005.8396 -155386.9930 298.0851 197.1133 236.1882 560475.6171 6.4827 6.3808 PRESSURE: 7070000 -54.8201 -47.4184 85.8297 -47.4176 -8.96383 53.4941 85.8297 53.4949 84.9008 GPRESSURE: 7070000 -4.87213 -44.6278 164.981 29.3839 -9.55622 142.715 63.5299 -24.6042 129.795 PRESSAVG: 7070000 -1.65701 19.4979 2.63113 19.4979 16.0524 -31.5017 2.63113 -31.5017 -18.2704 GPRESSAVG: 7070000 -1.97059 20.0719 2.45357 19.2552 16.1868 -31.632 2.54068 -31.4656 -18.1124 TIMING: 7070000 CPU: 18620.3, 0.00257246/step Wall: 18620.3, 0.00257246/step, 2.0937 hours remaining, 209.609375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7070000 593.4085 1832.6015 1721.9087 101.4043 -212494.6827 18285.7072 0.0000 0.0000 34548.7761 -155410.8764 299.6249 -189959.6525 -155315.8716 299.1509 7.0389 38.4556 561347.8850 -1.2917 -1.2987 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7070000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7070000 WRITING COORDINATES TO RESTART FILE AT STEP 7070000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7070000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7071000 -211.709 -6.33927 -48.3129 -6.33916 93.2731 15.8631 -48.3131 15.8623 -24.0167 GPRESSURE: 7071000 -155.52 26.0842 -88.5493 1.30116 77.2143 27.8268 19.9576 34.3669 39.8838 PRESSAVG: 7071000 20.1284 -21.7001 -47.6535 -21.7001 21.5898 -0.112949 -47.6535 -0.112922 -44.0616 GPRESSAVG: 7071000 20.4999 -21.9391 -47.4786 -21.4087 21.6552 -0.0139172 -47.6986 -0.114709 -44.3742 TIMING: 7071000 CPU: 18622.9, 0.00264856/step Wall: 18622.9, 0.00264856/step, 2.15489 hours remaining, 209.734375 MB of memory in use. ENERGY: 7071000 547.9380 1756.6966 1710.8306 100.8381 -212499.5343 18305.0777 0.0000 0.0000 34426.6694 -155651.4839 298.5659 -190078.1533 -155555.3064 298.4118 -47.4843 -12.8074 563806.7813 -0.7811 -0.7397 PRESSURE: 7072000 -37.7983 76.5788 192.265 76.5785 130.922 -60.1939 192.265 -60.1943 337.025 GPRESSURE: 7072000 -2.3313 86.7624 294.711 15.8383 158.385 8.97055 161.889 -66.9492 391.311 PRESSAVG: 7072000 17.3022 -5.57805 7.99528 -5.57806 5.79111 29.6643 7.99529 29.6643 -28.0045 GPRESSAVG: 7072000 17.2377 -5.54055 7.6458 -5.85559 5.86126 29.5134 8.05216 30.0781 -27.6927 TIMING: 7072000 CPU: 18625.5, 0.00256937/step Wall: 18625.5, 0.00256937/step, 2.08976 hours remaining, 209.734375 MB of memory in use. ENERGY: 7072000 565.6442 1771.8120 1748.3539 100.0222 -212703.0267 18531.7763 0.0000 0.0000 34483.1136 -155502.3046 299.0554 -189985.4182 -155405.9309 298.3921 143.3829 182.4549 561554.2322 -1.6371 -1.5313 LDB: ============= START OF LOAD BALANCING ============== 18629.4 LDB: ============== END OF LOAD BALANCING =============== 18629.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18629.4 LDB: ============= START OF LOAD BALANCING ============== 18629.7 LDB: Largest compute 5795 load 0.021371 is 17.9% of average load 0.119540 LDB: Average compute 0.001353 is 1.1% of average load 0.119540 LDB: TIME 18629.7 LOAD: AVG 0.11954 MAX 0.164544 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.48 MB LDB: TIME 18629.7 LOAD: AVG 0.11954 MAX 0.164544 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.684 MB LDB: TIME 18629.7 LOAD: AVG 0.11954 MAX 0.164544 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.684 MB LDB: ============== END OF LOAD BALANCING =============== 18629.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18629.7 PRESSURE: 7073000 -214.153 125.353 -4.03301 125.353 11.8733 -45.0514 -4.03237 -45.0513 11.3229 GPRESSURE: 7073000 -178.122 106.877 -132.279 80.9693 33.2385 -13.1668 53.6872 -59.7767 50.0834 PRESSAVG: 7073000 6.29751 -15.3558 3.2275 -15.3558 21.3322 25.2264 3.22752 25.2264 -18.5232 GPRESSAVG: 7073000 6.36441 -15.2689 3.27854 -15.3597 21.2872 25.571 3.53699 24.8412 -18.6502 TIMING: 7073000 CPU: 18628.1, 0.00258409/step Wall: 18628.1, 0.00258409/step, 2.10101 hours remaining, 208.125000 MB of memory in use. ENERGY: 7073000 600.9331 1820.8441 1733.3940 108.5013 -212270.3480 18092.4104 0.0000 0.0000 34478.1491 -155436.1160 299.0124 -189914.2651 -155346.0432 298.8671 -63.6523 -31.6000 561795.5124 3.0355 3.0005 PRESSURE: 7074000 -61.7799 200.107 176.114 200.106 28.8439 -44.7925 176.114 -44.7935 -19.8973 GPRESSURE: 7074000 -18.6451 217.635 219.521 207.652 92.9008 -55.5124 197.124 1.20256 -38.319 PRESSAVG: 7074000 -4.27736 -27.7811 26.1886 -27.7811 8.63059 -27.571 26.1886 -27.571 9.7629 GPRESSAVG: 7074000 -4.12095 -27.649 26.5091 -27.5834 8.62082 -27.4625 25.8562 -27.9445 9.51022 TIMING: 7074000 CPU: 18630.6, 0.00257448/step Wall: 18630.6, 0.00257448/step, 2.09248 hours remaining, 208.125000 MB of memory in use. ENERGY: 7074000 577.8891 1774.8011 1711.6486 93.6826 -212480.4113 18155.8553 0.0000 0.0000 34675.6391 -155490.8955 300.7251 -190166.5346 -155397.5068 299.1995 -17.6111 11.9789 561026.4381 4.7054 4.6700 PRESSURE: 7075000 -248.017 -68.7086 -20.0368 -68.7083 38.2686 73.818 -20.0366 73.8187 73.959 GPRESSURE: 7075000 -114.643 -4.69358 16.7587 -104.619 39.5281 142.164 -2.75907 47.5895 48.907 PRESSAVG: 7075000 8.8908 13.6426 -2.24997 13.6426 -25.7543 -17.7428 -2.24997 -17.7428 20.4569 GPRESSAVG: 7075000 8.97717 13.394 -2.32072 13.7241 -25.9804 -17.8357 -1.9897 -17.371 20.9691 TIMING: 7075000 CPU: 18633.2, 0.00256901/step Wall: 18633.2, 0.00256901/step, 2.08732 hours remaining, 208.125000 MB of memory in use. ENERGY: 7075000 580.3575 1813.8311 1718.2551 106.8249 -211962.3023 18228.1426 0.0000 0.0000 34766.4670 -154748.4242 301.5128 -189514.8911 -154645.1362 299.2443 -45.2630 -8.7358 564830.5643 1.1978 1.3220 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7075000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7075000 WRITING COORDINATES TO RESTART FILE AT STEP 7075000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7075000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7076000 -41.1117 -77.7518 -144.048 -77.7508 235.995 -113.375 -144.049 -113.375 -308.734 GPRESSURE: 7076000 -29.2275 -66.682 -144.282 -150.199 226.861 -183.659 -204.303 -77.311 -208.563 PRESSAVG: 7076000 4.33259 5.00894 8.23813 5.00898 3.90965 -11.7997 8.23812 -11.7997 22.5253 GPRESSAVG: 7076000 4.31859 5.42247 8.66034 4.44122 3.8593 -12.025 7.99573 -11.5486 22.2294 TIMING: 7076000 CPU: 18635.8, 0.00263486/step Wall: 18635.8, 0.00263486/step, 2.14009 hours remaining, 208.250000 MB of memory in use. ENERGY: 7076000 622.6150 1811.5835 1704.1265 89.0646 -212178.1723 18195.0752 0.0000 0.0000 34597.5622 -155158.1453 300.0480 -189755.7074 -155068.1068 299.9719 -37.9501 -3.6432 562261.6614 10.2558 10.1358 LDB: ============= START OF LOAD BALANCING ============== 18639.8 LDB: ============== END OF LOAD BALANCING =============== 18639.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18639.8 LDB: ============= START OF LOAD BALANCING ============== 18640 LDB: Largest compute 5795 load 0.020501 is 17.1% of average load 0.119597 LDB: Average compute 0.001357 is 1.1% of average load 0.119597 LDB: TIME 18640 LOAD: AVG 0.119597 MAX 0.163401 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.387 MB LDB: TIME 18640 LOAD: AVG 0.119597 MAX 0.163401 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.387 MB LDB: TIME 18640 LOAD: AVG 0.119597 MAX 0.163401 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.387 MB LDB: ============== END OF LOAD BALANCING =============== 18640 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18640 PRESSURE: 7077000 136.887 -23.335 -23.6444 -23.3345 186.633 52.0254 -23.6449 52.0294 -148.207 GPRESSURE: 7077000 128.557 -33.3757 -50.4862 10.1972 259.88 75.4792 -33.1866 -22.2954 -123.109 PRESSAVG: 7077000 14.8546 -30.3353 -32.8521 -30.3353 31.3265 25.7764 -32.8522 25.7764 -37.2846 GPRESSAVG: 7077000 14.7667 -30.6572 -33.1745 -29.9895 31.467 25.9169 -32.8954 25.3183 -37.5162 TIMING: 7077000 CPU: 18638.4, 0.00258817/step Wall: 18638.4, 0.00258817/step, 2.10145 hours remaining, 209.925781 MB of memory in use. ENERGY: 7077000 588.9536 1838.6314 1703.0912 103.0466 -212141.5030 18159.7787 0.0000 0.0000 34299.2386 -155448.7629 297.4608 -189748.0015 -155362.6145 299.1748 58.4379 88.4425 560620.4508 2.9655 2.9058 PRESSURE: 7078000 -139.24 -135.103 183.03 -135.102 -272.749 -176.428 183.03 -176.426 -139.558 GPRESSURE: 7078000 -86.1236 -187.656 234.547 -43.6855 -234.407 -181.188 203.444 -165.921 -124.785 PRESSAVG: 7078000 19.4082 -6.94704 -8.01837 -6.94708 -8.63431 8.17352 -8.01838 8.17347 -21.7408 GPRESSAVG: 7078000 19.1718 -6.5438 -8.26861 -7.06774 -8.86683 8.19308 -7.55508 8.2198 -21.5569 TIMING: 7078000 CPU: 18641, 0.00257692/step Wall: 18641, 0.00257692/step, 2.0916 hours remaining, 210.332031 MB of memory in use. ENERGY: 7078000 597.7551 1790.1432 1722.1051 99.4608 -211676.7520 17840.5641 0.0000 0.0000 34607.6465 -155019.0773 300.1355 -189626.7237 -154933.2510 299.8231 -183.8492 -148.4387 561773.5680 -3.6556 -3.7506 PRESSURE: 7079000 -312.839 -77.4998 -45.9766 -77.4998 -86.4536 23.2605 -45.9774 23.2598 14.0052 GPRESSURE: 7079000 -309.271 -56.6246 100.351 -116.736 -90.5584 46.2769 -81.7031 -14.0118 108.014 PRESSAVG: 7079000 35.4772 -14.4858 0.0749593 -14.4858 -19.6358 -11.6629 0.074964 -11.663 -2.23325 GPRESSAVG: 7079000 35.4339 -14.3841 0.066126 -14.6297 -19.5818 -11.3301 -0.138416 -11.6362 -2.44897 TIMING: 7079000 CPU: 18643.6, 0.00255933/step Wall: 18643.6, 0.00255933/step, 2.07661 hours remaining, 210.332031 MB of memory in use. ENERGY: 7079000 603.3044 1774.6347 1687.9975 112.0796 -211489.9792 17849.7738 0.0000 0.0000 34372.0203 -155090.1689 298.0920 -189462.1892 -154998.2849 299.3552 -128.4291 -97.2717 562371.0997 4.5361 4.4677 PRESSURE: 7080000 -233.757 -8.99592 106.362 -8.99421 56.6822 -106.779 106.361 -106.781 -82.5537 GPRESSURE: 7080000 -223.678 -24.4624 44.7435 64.7518 60.7713 -128.258 57.6542 -81.547 -16.9534 PRESSAVG: 7080000 -10.0705 -34.2897 -15.463 -34.2897 -19.7249 -30.116 -15.4629 -30.116 3.55295 GPRESSAVG: 7080000 -10.0101 -34.3707 -15.8206 -34.0761 -19.4695 -30.8404 -15.133 -29.674 3.53663 TIMING: 7080000 CPU: 18646.1, 0.00257236/step Wall: 18646.1, 0.00257236/step, 2.08647 hours remaining, 210.332031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7080000 612.0383 1806.2472 1714.1356 101.0696 -212166.8429 17989.5155 0.0000 0.0000 34379.6470 -155564.1898 298.1581 -189943.8368 -155478.0273 298.9929 -86.5429 -59.9534 560158.0212 -8.7475 -8.6477 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7080000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7080000 WRITING COORDINATES TO RESTART FILE AT STEP 7080000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7080000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 18650.1 LDB: ============== END OF LOAD BALANCING =============== 18650.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18650.1 LDB: ============= START OF LOAD BALANCING ============== 18650.3 LDB: Largest compute 5795 load 0.019896 is 16.6% of average load 0.119565 LDB: Average compute 0.001351 is 1.1% of average load 0.119565 LDB: TIME 18650.3 LOAD: AVG 0.119565 MAX 0.167434 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.363 MB LDB: TIME 18650.3 LOAD: AVG 0.119565 MAX 0.167434 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.363 MB LDB: TIME 18650.3 LOAD: AVG 0.119565 MAX 0.167434 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.363 MB LDB: ============== END OF LOAD BALANCING =============== 18650.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18650.4 PRESSURE: 7081000 25.4847 -94.2168 21.8401 -94.2164 9.26407 -182.403 21.8398 -182.404 83.3392 GPRESSURE: 7081000 68.846 -104.812 6.26618 -70.1574 5.85719 -220.707 20.3265 -126.36 144.094 PRESSAVG: 7081000 3.36678 -20.8281 -0.980031 -20.828 19.0485 -26.3792 -0.980076 -26.3792 -17.252 GPRESSAVG: 7081000 3.58057 -20.5983 -0.868445 -21.1008 18.9567 -26.4022 -1.10271 -26.6454 -17.5077 TIMING: 7081000 CPU: 18648.7, 0.00261127/step Wall: 18648.7, 0.00261127/step, 2.11731 hours remaining, 208.972656 MB of memory in use. ENERGY: 7081000 569.7229 1778.8798 1742.6071 106.7387 -212037.2441 18111.5097 0.0000 0.0000 34629.6284 -155098.1576 300.3261 -189727.7860 -155008.9636 299.1325 39.3627 72.9322 559777.9480 1.7211 1.6765 PRESSURE: 7082000 -216.067 24.4343 15.4645 24.4341 131.441 -124.596 15.4643 -124.596 50.2666 GPRESSURE: 7082000 -155.101 6.47854 87.3635 65.1096 160.438 -127.819 -19.5352 -174.946 57.176 PRESSAVG: 7082000 -2.66744 -8.79355 21.3264 -8.79356 14.425 -65.8034 21.3264 -65.8034 -11.2827 GPRESSAVG: 7082000 -2.85471 -9.0595 21.5676 -8.40949 14.3616 -65.944 21.0348 -65.4224 -10.9002 TIMING: 7082000 CPU: 18651.3, 0.00257533/step Wall: 18651.3, 0.00257533/step, 2.08744 hours remaining, 208.972656 MB of memory in use. ENERGY: 7082000 611.3372 1829.9782 1713.1225 102.7493 -212241.0346 18255.1555 0.0000 0.0000 34641.1919 -155087.4999 300.4264 -189728.6919 -154994.5718 299.6129 -11.4531 20.8376 562384.8650 0.1583 0.2022 PRESSURE: 7083000 143.479 74.9161 125.569 74.9166 270.536 34.9471 125.57 34.9456 133.639 GPRESSURE: 7083000 168.903 96.3619 96.1029 93.5681 329.216 120.457 170.219 -70.3696 142.601 PRESSAVG: 7083000 -18.3556 23.3093 13.8378 23.3093 24.6715 8.72448 13.8378 8.72448 -13.3488 GPRESSAVG: 7083000 -18.1029 23.0253 13.332 23.7191 24.8102 9.20302 14.1198 8.42901 -13.6158 TIMING: 7083000 CPU: 18653.9, 0.00257907/step Wall: 18653.9, 0.00257907/step, 2.08977 hours remaining, 208.972656 MB of memory in use. ENERGY: 7083000 614.5778 1767.5265 1741.2450 108.4727 -212360.9417 18424.4327 0.0000 0.0000 34273.0904 -155431.5966 297.2340 -189704.6870 -155336.4909 299.2093 182.5513 213.5732 560113.6196 -2.3443 -2.3029 PRESSURE: 7084000 -180.88 -124.277 177.076 -124.278 -218.436 -1.68603 177.076 -1.68503 -48.1927 GPRESSURE: 7084000 -160.618 -133.346 97.8928 -79.1612 -137.66 -2.19088 218.202 -23.4859 -46.2437 PRESSAVG: 7084000 11.7292 25.9371 -4.54091 25.9372 -47.0526 28.7907 -4.54095 28.7907 42.9763 GPRESSAVG: 7084000 11.5584 26.0908 -4.17433 25.6364 -46.8523 28.8632 -4.7816 29.0897 42.9629 TIMING: 7084000 CPU: 18656.5, 0.00257204/step Wall: 18656.5, 0.00257204/step, 2.08335 hours remaining, 208.972656 MB of memory in use. ENERGY: 7084000 603.0499 1771.2285 1740.9864 107.4007 -212016.9717 18027.9214 0.0000 0.0000 34438.3876 -155327.9972 298.6676 -189766.3847 -155241.8566 299.0820 -149.1696 -114.8405 561465.2762 2.5510 2.5563 LDB: ============= START OF LOAD BALANCING ============== 18660.4 LDB: ============== END OF LOAD BALANCING =============== 18660.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18660.4 LDB: ============= START OF LOAD BALANCING ============== 18660.7 LDB: Largest compute 5795 load 0.020640 is 17.3% of average load 0.119635 LDB: Average compute 0.001352 is 1.1% of average load 0.119635 LDB: TIME 18660.7 LOAD: AVG 0.119635 MAX 0.164071 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.75 MB LDB: TIME 18660.7 LOAD: AVG 0.119635 MAX 0.164071 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.754 MB LDB: TIME 18660.7 LOAD: AVG 0.119635 MAX 0.164071 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.754 MB LDB: ============== END OF LOAD BALANCING =============== 18660.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18660.7 PRESSURE: 7085000 58.041 55.5115 24.517 55.5105 -108.672 -73.188 24.5164 -73.1897 79.3335 GPRESSURE: 7085000 71.7622 120.567 10.9219 30.5581 -78.2088 -72.4515 77.2704 12.9103 129.431 PRESSAVG: 7085000 -31.4174 -0.0843329 36.3531 -0.0843366 -19.5715 19.0471 36.3531 19.0471 54.3463 GPRESSAVG: 7085000 -31.2425 -0.143151 36.0935 0.127072 -19.7356 18.7483 36.333 18.9891 54.3213 TIMING: 7085000 CPU: 18659.1, 0.00258514/step Wall: 18659.1, 0.00258514/step, 2.09324 hours remaining, 209.007812 MB of memory in use. ENERGY: 7085000 614.5166 1819.1677 1718.3753 93.3757 -212459.6541 18361.6299 0.0000 0.0000 34337.1236 -155515.4653 297.7893 -189852.5890 -155424.3035 298.8548 9.5675 40.9948 561529.1063 1.1191 1.1144 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7085000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7085000 WRITING COORDINATES TO RESTART FILE AT STEP 7085000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7085000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7086000 -304.802 -27.5783 -151.201 -27.5778 -201.747 21.2632 -151.201 21.2627 -280.372 GPRESSURE: 7086000 -305.216 55.8686 -156.965 -50.5064 -174.841 41.4695 -114.792 5.12547 -205.025 PRESSAVG: 7086000 -2.1577 -10.2063 8.78235 -10.2062 20.6527 5.8505 8.78231 5.85049 7.45727 GPRESSAVG: 7086000 -2.32869 -10.0885 8.63111 -10.4564 20.4251 5.72652 8.64961 5.91861 7.77053 TIMING: 7086000 CPU: 18661.9, 0.00286366/step Wall: 18661.9, 0.00286366/step, 2.31798 hours remaining, 209.210938 MB of memory in use. ENERGY: 7086000 618.1230 1801.7631 1731.8588 111.7736 -212204.0443 17926.9130 0.0000 0.0000 34426.6103 -155587.0025 298.5654 -190013.6128 -155495.5133 299.0630 -262.3070 -228.3604 561728.3230 8.6508 8.6223 PRESSURE: 7087000 -165.171 91.1962 54.1541 91.1971 -149.808 -56.3913 54.1541 -56.3902 -394.337 GPRESSURE: 7087000 -126.644 118.307 48.5982 -6.50698 -86.8438 -33.0877 89.2028 -93.3252 -391.218 PRESSAVG: 7087000 17.0137 15.9794 -0.233596 15.9794 15.5953 -0.358258 -0.233578 -0.358291 -21.2093 GPRESSAVG: 7087000 17.0355 16.1108 -0.00710148 16.1197 15.756 -0.381082 -0.402648 0.0683763 -21.504 TIMING: 7087000 CPU: 18664.5, 0.00256658/step Wall: 18664.5, 0.00256658/step, 2.07679 hours remaining, 209.210938 MB of memory in use. ENERGY: 7087000 564.5977 1767.5520 1700.0409 102.5111 -211704.6663 17877.9643 0.0000 0.0000 34357.4575 -155334.5427 297.9657 -189692.0002 -155243.9200 299.2457 -236.4385 -201.5685 563054.4389 3.7999 3.7625 PRESSURE: 7088000 -29.2498 -107.322 -11.4232 -107.323 -266.745 -19.2878 -11.4232 -19.2875 -183.668 GPRESSURE: 7088000 -39.492 -60.8088 36.2025 -129.593 -182.894 -102.269 34.978 19.2112 -143.765 PRESSAVG: 7088000 5.98492 6.27246 38.6273 6.27245 -30.5419 -25.9908 38.6273 -25.9908 37.3772 GPRESSAVG: 7088000 6.14429 6.4188 38.8733 5.83403 -30.836 -26.0093 38.9122 -26.2662 37.4966 TIMING: 7088000 CPU: 18667.1, 0.00258174/step Wall: 18667.1, 0.00258174/step, 2.08834 hours remaining, 209.210938 MB of memory in use. ENERGY: 7088000 605.5428 1766.3003 1741.6815 110.1226 -211890.7004 17975.6837 0.0000 0.0000 34298.9306 -155392.4389 297.4581 -189691.3694 -155298.7529 298.9654 -159.8878 -122.0503 562171.0340 4.2734 4.2683 LDB: ============= START OF LOAD BALANCING ============== 18671 LDB: ============== END OF LOAD BALANCING =============== 18671 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18671 LDB: ============= START OF LOAD BALANCING ============== 18671.3 LDB: Largest compute 5795 load 0.021248 is 17.8% of average load 0.119613 LDB: Average compute 0.001353 is 1.1% of average load 0.119613 LDB: TIME 18671.3 LOAD: AVG 0.119613 MAX 0.163982 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.758 MB LDB: TIME 18671.3 LOAD: AVG 0.119613 MAX 0.163982 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.758 MB LDB: TIME 18671.3 LOAD: AVG 0.119613 MAX 0.163982 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.758 MB LDB: ============== END OF LOAD BALANCING =============== 18671.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18671.3 PRESSURE: 7089000 13.471 -164.153 85.5173 -164.153 -63.7126 -170.796 85.5166 -170.795 -182.568 GPRESSURE: 7089000 12.838 -143.983 38.8278 -169.708 -23.3483 -165.097 68.9762 -151.067 -122.982 PRESSAVG: 7089000 -16.1025 -12.5105 14.7357 -12.5105 -14.5032 6.71469 14.7357 6.71471 28.4027 GPRESSAVG: 7089000 -16.2229 -12.3563 14.5403 -12.0891 -14.231 6.47534 14.5971 6.46758 27.9509 TIMING: 7089000 CPU: 18669.7, 0.0025917/step Wall: 18669.7, 0.0025917/step, 2.09568 hours remaining, 209.113281 MB of memory in use. ENERGY: 7089000 581.6853 1819.0778 1711.1779 101.6811 -212380.2994 18013.5359 0.0000 0.0000 34335.7052 -155817.4361 297.7770 -190153.1413 -155724.8791 298.3926 -77.6032 -44.4974 559068.0249 -0.7343 -0.8343 PRESSURE: 7090000 -43.8027 87.9218 -98.1502 87.9212 -196.25 -62.3094 -98.1507 -62.3097 -33.2836 GPRESSURE: 7090000 -118.135 90.7707 -136.396 59.8647 -144.52 21.9125 -145.253 -107.831 86.0431 PRESSAVG: 7090000 7.60977 -15.5234 -2.79899 -15.5234 -7.42066 5.06438 -2.799 5.06436 14.0968 GPRESSAVG: 7090000 7.89198 -16.0574 -2.84306 -15.1305 -8.00994 5.54233 -2.71016 5.28113 14.419 TIMING: 7090000 CPU: 18672.2, 0.00257851/step Wall: 18672.2, 0.00257851/step, 2.08429 hours remaining, 209.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7090000 571.1795 1771.0973 1709.7837 100.2952 -212221.9523 18168.2724 0.0000 0.0000 34469.5961 -155431.7283 298.9382 -189901.3244 -155339.3157 298.3735 -91.1120 -58.8705 561869.4778 4.7620 4.7670 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7090000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7090000 WRITING COORDINATES TO RESTART FILE AT STEP 7090000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7090000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7091000 52.9292 1.48714 28.4783 1.48629 20.5087 -48.7214 28.4779 -48.7213 -17.0105 GPRESSURE: 7091000 114.607 -19.5217 78.2856 -37.1362 5.01982 -96.7277 58.3942 -129.27 29.488 PRESSAVG: 7091000 -26.9799 8.58427 -5.81073 8.58427 2.77471 -14.0423 -5.8107 -14.0423 15.2092 GPRESSAVG: 7091000 -27.2071 9.05608 -5.96577 8.47191 2.96506 -14.0198 -5.97371 -14.2972 15.0636 TIMING: 7091000 CPU: 18674.9, 0.00264038/step Wall: 18674.9, 0.00264038/step, 2.13358 hours remaining, 209.183594 MB of memory in use. ENERGY: 7091000 606.1528 1756.0562 1689.6835 109.5008 -212419.4891 18341.3186 0.0000 0.0000 34328.4454 -155588.3319 297.7141 -189916.7773 -155492.2746 298.7764 18.8091 49.7049 561076.1345 -2.9986 -3.0595 PRESSURE: 7092000 -131.397 61.385 107.923 61.3853 135.982 46.137 107.922 46.1368 -112.832 GPRESSURE: 7092000 -117.515 34.3893 2.26041 101.169 204.468 -34.7549 59.5613 139.756 -102.493 PRESSAVG: 7092000 -28.0203 39.0272 -11.5954 39.0272 5.90058 -11.605 -11.5953 -11.605 24.6962 GPRESSAVG: 7092000 -28.1443 39.2011 -11.8748 38.5641 6.0566 -11.8243 -11.7057 -11.2001 24.6747 TIMING: 7092000 CPU: 18677.4, 0.00257128/step Wall: 18677.4, 0.00257128/step, 2.07702 hours remaining, 209.183594 MB of memory in use. ENERGY: 7092000 598.9615 1739.8055 1700.7544 100.8967 -212075.1433 18022.8826 0.0000 0.0000 34571.2010 -155340.6415 299.8194 -189911.8425 -155246.1519 298.9148 -36.0822 -5.1799 561589.7494 0.8588 0.8623 LDB: ============= START OF LOAD BALANCING ============== 18681.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 18681.4 LDB: =============== DONE WITH MIGRATION ================ 18681.4 LDB: ============= START OF LOAD BALANCING ============== 18681.6 LDB: Largest compute 5795 load 0.020345 is 17.0% of average load 0.119588 LDB: Average compute 0.001346 is 1.1% of average load 0.119588 LDB: TIME 18681.6 LOAD: AVG 0.119588 MAX 0.164826 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.25 MB LDB: TIME 18681.6 LOAD: AVG 0.119588 MAX 0.164826 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.254 MB LDB: TIME 18681.6 LOAD: AVG 0.119588 MAX 0.164826 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.254 MB LDB: ============== END OF LOAD BALANCING =============== 18681.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18681.6 PRESSURE: 7093000 -219.585 -21.2781 -46.7615 -21.2782 -37.7933 -23.7049 -46.7621 -23.7047 -328.625 GPRESSURE: 7093000 -210.533 -37.9996 -128.259 0.448742 -6.08064 -75.4568 48.4497 50.9987 -273.075 PRESSAVG: 7093000 -48.3131 -6.49715 -22.238 -6.49715 67.7513 -6.86469 -22.238 -6.86472 5.00165 GPRESSAVG: 7093000 -48.5769 -7.17185 -22.6419 -6.45415 67.6434 -6.34946 -22.2162 -7.91951 5.19347 TIMING: 7093000 CPU: 18680, 0.00258884/step Wall: 18680, 0.00258884/step, 2.09049 hours remaining, 207.988281 MB of memory in use. ENERGY: 7093000 631.2987 1854.0080 1697.3263 107.3681 -212003.4723 18151.8289 0.0000 0.0000 34620.2690 -154941.3733 300.2449 -189561.6422 -154857.6459 299.8988 -195.3342 -163.2298 563897.1436 8.1466 8.0867 PRESSURE: 7094000 50.8493 -61.6529 27.9514 -61.654 -66.3957 125.246 27.9516 125.247 -77.337 GPRESSURE: 7094000 63.8819 -54.0523 4.18389 -5.36329 28.6579 116.118 99.8283 215.804 -88.2183 PRESSAVG: 7094000 32.9714 33.5511 8.47302 33.5512 -11.412 -7.73798 8.473 -7.73796 -7.77595 GPRESSAVG: 7094000 33.2588 33.4142 8.98631 34.254 -11.3823 -8.09998 8.07132 -7.28686 -7.92728 TIMING: 7094000 CPU: 18682.6, 0.0025683/step Wall: 18682.6, 0.0025683/step, 2.07319 hours remaining, 208.171875 MB of memory in use. ENERGY: 7094000 620.9868 1776.6044 1685.5256 93.9836 -211790.1686 18097.8671 0.0000 0.0000 34568.0882 -154947.1130 299.7924 -189515.2012 -154853.3049 300.3360 -30.9611 1.4405 563655.6666 4.5945 4.6498 PRESSURE: 7095000 -147.26 -17.7247 88.0263 -17.7254 -219.98 51.398 88.0262 51.3979 -44.9664 GPRESSURE: 7095000 -121.217 -40.3749 146.871 -30.7272 -169.553 71.2235 58.4002 75.7079 -20.1437 PRESSAVG: 7095000 -15.6958 24.4839 -3.5518 24.4839 31.5284 10.8911 -3.55178 10.8912 -30.6262 GPRESSAVG: 7095000 -15.8427 24.8088 -3.74828 24.1928 31.5002 10.422 -3.22172 11.1224 -30.3984 TIMING: 7095000 CPU: 18685.2, 0.00257591/step Wall: 18685.2, 0.00257591/step, 2.07861 hours remaining, 208.171875 MB of memory in use. ENERGY: 7095000 591.9120 1768.3234 1715.3466 101.3762 -212315.8676 18129.7791 0.0000 0.0000 34517.1296 -155492.0007 299.3504 -190009.1303 -155393.9302 299.5076 -137.4023 -103.6379 562689.1689 -4.9312 -4.9137 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7095000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7095000 WRITING COORDINATES TO RESTART FILE AT STEP 7095000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7095000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7096000 217.55 -79.6034 31.2781 -79.6034 176.679 -14.6474 31.2788 -14.6464 -88.046 GPRESSURE: 7096000 247.413 -69.3026 29.5647 -42.3433 173.442 10.5279 52.6182 -3.36774 -2.08387 PRESSAVG: 7096000 30.5077 -25.8809 -18.4269 -25.8809 -7.18287 36.2094 -18.4269 36.2094 -17.4839 GPRESSAVG: 7096000 30.9976 -26.0253 -19.0579 -25.6196 -7.40438 36.3989 -18.6113 36.5287 -17.6914 TIMING: 7096000 CPU: 18687.8, 0.00259882/step Wall: 18687.8, 0.00259882/step, 2.09638 hours remaining, 208.171875 MB of memory in use. ENERGY: 7096000 589.9058 1796.7743 1720.6949 115.0208 -212928.7074 18609.2139 0.0000 0.0000 34312.1946 -155784.9033 297.5731 -190097.0979 -155687.7688 298.2641 102.0609 139.5904 561076.1489 1.9470 1.9673 LDB: ============= START OF LOAD BALANCING ============== 18691.7 LDB: ============== END OF LOAD BALANCING =============== 18691.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18691.7 LDB: ============= START OF LOAD BALANCING ============== 18692 LDB: Largest compute 5795 load 0.021378 is 17.9% of average load 0.119573 LDB: Average compute 0.001349 is 1.1% of average load 0.119573 LDB: TIME 18692 LOAD: AVG 0.119573 MAX 0.164275 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.332 MB LDB: TIME 18692 LOAD: AVG 0.119573 MAX 0.164275 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.398 MB LDB: TIME 18692 LOAD: AVG 0.119573 MAX 0.164275 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.398 MB LDB: ============== END OF LOAD BALANCING =============== 18692 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18692 PRESSURE: 7097000 -232.266 129.257 -39.3884 129.256 -155.211 6.47312 -39.3895 6.47285 -166.619 GPRESSURE: 7097000 -157.124 196.858 -137.623 176.834 -131.391 26.1 -1.906 -8.05267 -171.792 PRESSAVG: 7097000 10.3943 6.07044 24.2865 6.07044 23.2525 5.73411 24.2865 5.73409 -30.9984 GPRESSAVG: 7097000 10.0597 6.32332 24.9244 5.82813 23.6765 6.07852 24.1404 5.18436 -31.2344 TIMING: 7097000 CPU: 18690.4, 0.00257773/step Wall: 18690.4, 0.00257773/step, 2.07865 hours remaining, 208.148438 MB of memory in use. ENERGY: 7097000 623.2200 1830.2012 1707.4600 82.7765 -212295.3119 18117.1559 0.0000 0.0000 34268.9827 -155665.5157 297.1984 -189934.4984 -155564.4401 298.4378 -184.6986 -153.4356 562064.7241 0.8828 0.8340 PRESSURE: 7098000 -86.9415 -27.166 35.0138 -27.1651 8.25634 126.622 35.0134 126.621 -171.278 GPRESSURE: 7098000 -122.104 14.8835 102.442 -17.6477 73.2736 91.8489 4.58735 107.292 -97.2467 PRESSAVG: 7098000 -28.4389 -4.73685 -19.443 -4.73683 4.82515 -6.21749 -19.443 -6.21746 34.5333 GPRESSAVG: 7098000 -28.6522 -4.56599 -19.6583 -4.56227 4.88558 -6.26019 -18.9379 -5.93829 34.5953 TIMING: 7098000 CPU: 18692.9, 0.00256173/step Wall: 18692.9, 0.00256173/step, 2.06504 hours remaining, 208.148438 MB of memory in use. ENERGY: 7098000 581.7895 1771.8092 1694.4162 98.3270 -212612.8577 18276.1457 0.0000 0.0000 34319.3302 -155871.0399 297.6350 -190190.3701 -155783.0312 298.2550 -83.3211 -48.6924 559859.3998 3.6399 3.6096 PRESSURE: 7099000 -131.664 13.3331 -62.3197 13.3332 -43.3142 248.719 -62.3211 248.718 177.16 GPRESSURE: 7099000 -142.829 114.478 -53.7321 -21.4441 16.2166 243.667 -6.25851 146.64 225.79 PRESSAVG: 7099000 -20.1782 -0.458769 -10.7067 -0.458817 32.2946 13.742 -10.7066 13.742 -12.5159 GPRESSAVG: 7099000 -19.8429 -0.602082 -10.0557 -0.120828 32.2431 13.6017 -11.0737 13.6894 -12.5472 TIMING: 7099000 CPU: 18695.5, 0.00256466/step Wall: 18695.5, 0.00256466/step, 2.06669 hours remaining, 208.371094 MB of memory in use. ENERGY: 7099000 578.4729 1791.3017 1717.5932 101.7241 -212282.2209 18195.3162 0.0000 0.0000 34453.2593 -155444.5535 298.7965 -189897.8128 -155346.2221 298.3280 0.7275 33.0593 561574.1323 -0.1332 -0.0490 PRESSURE: 7100000 -103.882 -117.66 -77.05 -117.66 -233.516 -58.942 -77.0507 -58.9425 65.1435 GPRESSURE: 7100000 -154.389 -133.929 -53.4102 -94.4614 -156.697 -74.5853 -56.056 -50.1878 142.846 PRESSAVG: 7100000 11.4855 -34.4771 -6.46816 -34.4771 9.07962 29.2121 -6.46818 29.2121 -23.4243 GPRESSAVG: 7100000 11.5381 -34.5723 -6.72401 -34.8035 9.05618 29.3287 -6.15033 28.7463 -23.5068 TIMING: 7100000 CPU: 18698.1, 0.00257199/step Wall: 18698.1, 0.00257199/step, 2.07188 hours remaining, 208.371094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7100000 583.5593 1771.3907 1687.4782 100.8161 -212614.1193 18224.5022 0.0000 0.0000 34731.9728 -155514.4000 301.2137 -190246.3728 -155412.5548 299.1634 -90.7513 -56.0799 561095.3222 -0.9531 -0.9708 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7100000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7100000 WRITING COORDINATES TO RESTART FILE AT STEP 7100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7100000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 18702.3 LDB: ============== END OF LOAD BALANCING =============== 18702.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18702.3 LDB: ============= START OF LOAD BALANCING ============== 18702.5 LDB: Largest compute 5795 load 0.021005 is 17.6% of average load 0.119603 LDB: Average compute 0.001347 is 1.1% of average load 0.119603 LDB: TIME 18702.6 LOAD: AVG 0.119603 MAX 0.166803 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.293 MB LDB: TIME 18702.6 LOAD: AVG 0.119603 MAX 0.166803 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.293 MB LDB: TIME 18702.6 LOAD: AVG 0.119603 MAX 0.166803 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.293 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18702.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18702.6 PRESSURE: 7101000 15.2771 -67.549 108.257 -67.5487 -53.1769 -47.5648 108.257 -47.5666 -28.3234 GPRESSURE: 7101000 65.2759 -85.1917 61.1937 -47.5319 -7.52327 -92.1888 154.481 -5.24593 -41.0983 PRESSAVG: 7101000 -15.2087 -16.5275 2.19539 -16.5275 32.1992 -8.46996 2.19542 -8.46996 -18.0163 GPRESSAVG: 7101000 -14.797 -16.5672 2.50089 -16.689 32.0407 -8.1228 1.85045 -8.11364 -18.077 TIMING: 7101000 CPU: 18701, 0.00289524/step Wall: 18701, 0.00289524/step, 2.33147 hours remaining, 208.328125 MB of memory in use. ENERGY: 7101000 587.2121 1852.8272 1709.4931 93.8698 -212276.4086 18232.1199 0.0000 0.0000 34522.8334 -155278.0532 299.3999 -189800.8866 -155184.6059 299.1008 -22.0744 5.5514 561937.2467 -0.3420 -0.2777 PRESSURE: 7102000 194.325 12.493 5.25771 12.4938 -134.151 -89.7852 5.25773 -89.7847 -206.18 GPRESSURE: 7102000 256.925 59.3367 -42.863 78.6219 -177.066 -93.7072 -29.7215 -142.64 -129.952 PRESSAVG: 7102000 7.74186 -31.301 -2.33956 -31.301 -2.44671 9.85108 -2.33956 9.85112 -19.402 GPRESSAVG: 7102000 7.4089 -31.3191 -2.45675 -31.0814 -2.28704 9.60742 -1.89732 9.71246 -19.4308 TIMING: 7102000 CPU: 18703.5, 0.00256709/step Wall: 18703.5, 0.00256709/step, 2.0665 hours remaining, 208.414062 MB of memory in use. ENERGY: 7102000 561.6990 1751.1865 1731.1831 104.8215 -211515.5845 17848.2867 0.0000 0.0000 34795.8635 -154722.5442 301.7678 -189518.4077 -154624.7787 300.2004 -48.6686 -16.6977 562211.9970 -4.7023 -4.7696 PRESSURE: 7103000 -201.353 64.4224 8.14825 64.4222 133.052 -15.6684 8.14894 -15.6695 -164.309 GPRESSURE: 7103000 -172.219 27.8059 72.6768 46.4626 165.22 32.5786 10.4432 -20.5043 -138.448 PRESSAVG: 7103000 -7.61085 24.7669 0.126521 24.7669 -3.52511 -1.88238 0.126553 -1.88237 22.6558 GPRESSAVG: 7103000 -7.58069 24.8958 -0.103403 24.6751 -3.7464 -2.00066 0.148945 -1.317 22.9357 TIMING: 7103000 CPU: 18706.1, 0.00257775/step Wall: 18706.1, 0.00257775/step, 2.07438 hours remaining, 208.414062 MB of memory in use. ENERGY: 7103000 579.2113 1747.7858 1715.0254 88.2836 -211950.9730 17983.3798 0.0000 0.0000 34652.1415 -155185.1455 300.5213 -189837.2870 -155096.6488 299.8303 -77.5364 -48.4822 560850.6645 3.8399 3.8695 PRESSURE: 7104000 -313.895 32.3916 -8.80618 32.3916 -56.9076 -2.38296 -8.8068 -2.38285 -107.245 GPRESSURE: 7104000 -270.827 22.8072 -3.87593 76.3947 -32.7982 -37.1196 -37.2277 -42.1496 -85.6161 PRESSAVG: 7104000 24.3271 -26.3196 23.3915 -26.3196 -6.33053 -7.87954 23.3915 -7.87955 -4.96009 GPRESSAVG: 7104000 24.3147 -26.4342 23.9856 -25.8124 -6.46275 -8.12661 22.7803 -8.20088 -5.08335 TIMING: 7104000 CPU: 18708.7, 0.00257087/step Wall: 18708.7, 0.00257087/step, 2.06812 hours remaining, 208.414062 MB of memory in use. ENERGY: 7104000 583.2961 1735.5237 1705.1029 101.7474 -212274.5308 18130.8229 0.0000 0.0000 34597.2394 -155420.7984 300.0452 -190018.0378 -155329.6557 299.1368 -159.3491 -129.7470 563319.8818 4.3455 4.2562 LDB: ============= START OF LOAD BALANCING ============== 18712.6 LDB: ============== END OF LOAD BALANCING =============== 18712.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18712.6 LDB: ============= START OF LOAD BALANCING ============== 18712.9 LDB: Largest compute 5795 load 0.020428 is 17.1% of average load 0.119613 LDB: Average compute 0.001349 is 1.1% of average load 0.119613 LDB: TIME 18712.9 LOAD: AVG 0.119613 MAX 0.164365 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.711 MB LDB: TIME 18712.9 LOAD: AVG 0.119613 MAX 0.164365 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.789 MB LDB: TIME 18712.9 LOAD: AVG 0.119613 MAX 0.164365 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.789 MB LDB: ============== END OF LOAD BALANCING =============== 18712.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18712.9 PRESSURE: 7105000 28.8019 79.1841 -99.4032 79.1832 5.66955 -9.36287 -99.4032 -9.3646 226.399 GPRESSURE: 7105000 66.2504 26.2116 -115.754 46.8763 57.2247 -95.8729 -59.1624 24.6268 237.103 PRESSAVG: 7105000 -15.8989 -15.54 14.6735 -15.54 -5.36563 7.0977 14.6735 7.09763 8.56852 GPRESSAVG: 7105000 -15.8051 -15.686 14.1265 -15.3282 -5.45857 7.27007 15.0576 7.7634 8.5268 TIMING: 7105000 CPU: 18711.3, 0.0025885/step Wall: 18711.3, 0.0025885/step, 2.08158 hours remaining, 207.667969 MB of memory in use. ENERGY: 7105000 607.4710 1714.4878 1731.1587 99.1357 -212168.6450 18355.9061 0.0000 0.0000 34366.6680 -155293.8176 298.0456 -189660.4856 -155202.7467 298.5508 86.9569 120.1928 562229.3706 -4.2320 -4.2456 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7105000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7105000 WRITING COORDINATES TO RESTART FILE AT STEP 7105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7106000 -26.2879 11.9182 34.3747 11.9183 -157.605 255.172 34.375 255.172 -395.833 GPRESSURE: 7106000 -8.6683 -64.485 91.2665 49.8398 -96.0739 119.411 45.1881 238.998 -363.577 PRESSAVG: 7106000 28.8557 -20.0143 1.99348 -20.0143 9.99186 11.5468 1.99352 11.5468 -23.6974 GPRESSAVG: 7106000 29.1764 -19.8408 1.88048 -20.3912 10.4888 11.5158 2.33138 11.2785 -24.0854 TIMING: 7106000 CPU: 18713.9, 0.00263964/step Wall: 18713.9, 0.00263964/step, 2.12198 hours remaining, 207.871094 MB of memory in use. ENERGY: 7106000 599.4101 1817.4175 1705.2550 97.4630 -212084.8276 18019.9657 0.0000 0.0000 34552.9810 -155292.3353 299.6614 -189845.3163 -155192.3130 298.9890 -193.2421 -156.1065 563196.4303 5.0501 5.1933 PRESSURE: 7107000 -191.374 100.939 54.1682 100.939 -136.276 -82.1458 54.1695 -82.1448 -34.4065 GPRESSURE: 7107000 -164.019 102.421 -15.653 70.5631 -77.8874 -39.8915 77.2944 -66.5057 -27.1935 PRESSAVG: 7107000 30.1494 -0.729613 -46.0827 -0.729559 14.7661 31.1489 -46.0827 31.1488 -30.3536 GPRESSAVG: 7107000 30.276 -0.500882 -45.7584 -0.971581 14.4396 31.4045 -46.78 30.9942 -30.1912 TIMING: 7107000 CPU: 18716.5, 0.00258389/step Wall: 18716.5, 0.00258389/step, 2.07644 hours remaining, 207.871094 MB of memory in use. ENERGY: 7107000 596.9077 1851.8549 1708.9025 107.2889 -212252.0537 18144.9158 0.0000 0.0000 34542.5407 -155299.6431 299.5708 -189842.1838 -155214.4319 299.3814 -120.6855 -89.6999 562527.9603 4.8540 4.8415 PRESSURE: 7108000 78.3865 11.7713 -37.2579 11.7711 -2.52632 64.8985 -37.2573 64.8985 -48.5843 GPRESSURE: 7108000 65.6728 19.5527 -22.5417 64.3676 83.4491 57.7972 6.94097 19.1235 -25.2172 PRESSAVG: 7108000 31.8607 -2.60439 6.55619 -2.60437 9.37348 5.35051 6.5562 5.3505 -41.7462 GPRESSAVG: 7108000 31.7765 -2.46434 6.21576 -2.67714 9.5167 5.08628 7.06503 5.34745 -41.654 TIMING: 7108000 CPU: 18719.1, 0.00258182/step Wall: 18719.1, 0.00258182/step, 2.07407 hours remaining, 207.871094 MB of memory in use. ENERGY: 7108000 604.1458 1760.3688 1722.4791 96.5862 -212434.4261 18307.0546 0.0000 0.0000 34595.2317 -155348.5599 300.0278 -189943.7917 -155251.8042 299.3688 9.0920 41.3016 562661.5831 -0.1707 -0.1203 LDB: ============= START OF LOAD BALANCING ============== 18723 LDB: ============== END OF LOAD BALANCING =============== 18723 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18723 LDB: ============= START OF LOAD BALANCING ============== 18723.2 LDB: Largest compute 5795 load 0.020389 is 17.1% of average load 0.119568 LDB: Average compute 0.001346 is 1.1% of average load 0.119568 LDB: TIME 18723.2 LOAD: AVG 0.119568 MAX 0.166347 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 210.492 MB LDB: TIME 18723.2 LOAD: AVG 0.119568 MAX 0.166347 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.562 MB LDB: TIME 18723.2 LOAD: AVG 0.119568 MAX 0.166347 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.562 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18723.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18723.3 PRESSURE: 7109000 -85.4704 92.6144 -8.02927 92.6138 102.861 18.8647 -8.02934 18.8635 -40.4538 GPRESSURE: 7109000 -107.008 72.8326 5.96966 62.4193 143.816 8.21741 -42.0021 1.62136 32.1005 PRESSAVG: 7109000 4.24673 31.0407 -3.02536 31.0407 8.99964 -21.2611 -3.02537 -21.2611 -18.4253 GPRESSAVG: 7109000 4.37324 31.0266 -2.8514 31.4869 8.86599 -20.8907 -3.15388 -21.3016 -18.3656 TIMING: 7109000 CPU: 18721.6, 0.0025848/step Wall: 18721.6, 0.0025848/step, 2.07574 hours remaining, 208.320312 MB of memory in use. ENERGY: 7109000 607.4244 1816.2850 1710.4642 104.4732 -212683.8443 18179.4472 0.0000 0.0000 34453.8460 -155811.9042 298.8016 -190265.7503 -155718.8678 298.9472 -7.6876 22.9695 560290.1578 -1.7263 -1.7088 PRESSURE: 7110000 -371.917 -19.5233 -63.4634 -19.5227 -168.182 49.6886 -63.4624 49.6892 -196.294 GPRESSURE: 7110000 -409.442 -66.1898 -10.9607 15.1322 -147.888 14.2159 -103.016 19.345 -84.4897 PRESSAVG: 7110000 8.45076 1.89475 -12.7031 1.8947 -8.82235 -8.8643 -12.703 -8.86433 5.19155 GPRESSAVG: 7110000 8.46 1.97688 -12.4219 1.74874 -9.17041 -8.80775 -12.6125 -8.90477 5.18646 TIMING: 7110000 CPU: 18724.2, 0.00257033/step Wall: 18724.2, 0.00257033/step, 2.06341 hours remaining, 208.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7110000 634.2541 1838.6667 1693.2476 92.6344 -212257.3715 17850.3563 0.0000 0.0000 34285.8924 -155862.3198 297.3450 -190148.2123 -155773.8567 298.2354 -245.4647 -213.9400 560604.8004 1.6067 1.4920 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7110000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7110000 WRITING COORDINATES TO RESTART FILE AT STEP 7110000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7110000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7111000 -43.8989 54.4398 -42.203 54.4383 154.807 -8.76781 -42.2038 -8.76788 11.8447 GPRESSURE: 7111000 51.5515 18.8322 -105.833 85.9495 180.239 14.0468 -79.8305 0.524653 -24.1618 PRESSAVG: 7111000 -33.739 -1.97399 4.14594 -1.97398 0.931365 14.423 4.14594 14.423 26.0638 GPRESSAVG: 7111000 -33.5554 -2.27736 4.16642 -2.14417 1.20166 14.2523 4.30841 14.9235 25.5851 TIMING: 7111000 CPU: 18726.8, 0.00259543/step Wall: 18726.8, 0.00259543/step, 2.08283 hours remaining, 208.523438 MB of memory in use. ENERGY: 7111000 587.2745 1840.3056 1715.2237 112.7698 -212713.7346 18278.4127 0.0000 0.0000 34427.6100 -155752.1384 298.5741 -190179.7484 -155661.0513 298.5582 40.9176 69.2095 560155.8593 -2.2480 -2.2562 PRESSURE: 7112000 -11.1816 -40.041 -27.5121 -40.0406 47.0539 -19.0361 -27.5116 -19.0365 69.6369 GPRESSURE: 7112000 -41.8963 112.208 -39.3574 -39.5127 106.453 -26.9194 20.1684 -30.0663 141.104 PRESSAVG: 7112000 -29.5835 -12.305 -0.479467 -12.305 18.0363 1.94475 -0.479489 1.94467 10.3023 GPRESSAVG: 7112000 -29.7594 -11.9139 -0.34779 -12.4341 17.9681 2.22507 -0.178691 1.87922 10.3884 TIMING: 7112000 CPU: 18729.4, 0.0025768/step Wall: 18729.4, 0.0025768/step, 2.06717 hours remaining, 208.523438 MB of memory in use. ENERGY: 7112000 611.0559 1801.8453 1726.1359 102.8564 -212378.0718 18286.6172 0.0000 0.0000 34624.9970 -155224.5640 300.2859 -189849.5610 -155136.7160 299.3164 35.1697 68.5536 561404.6528 -0.4150 -0.4676 LDB: ============= START OF LOAD BALANCING ============== 18733.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 18733.3 LDB: =============== DONE WITH MIGRATION ================ 18733.3 LDB: ============= START OF LOAD BALANCING ============== 18733.6 LDB: Largest compute 5795 load 0.020995 is 17.5% of average load 0.119652 LDB: Average compute 0.001350 is 1.1% of average load 0.119652 LDB: TIME 18733.6 LOAD: AVG 0.119652 MAX 0.16672 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.582 MB LDB: TIME 18733.6 LOAD: AVG 0.119652 MAX 0.16672 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.648 MB LDB: TIME 18733.6 LOAD: AVG 0.119652 MAX 0.16672 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.648 MB LDB: ============== END OF LOAD BALANCING =============== 18733.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18733.6 PRESSURE: 7113000 -41.7107 151.7 -109.008 151.699 -244.511 -35.5121 -109.008 -35.5122 -18.1876 GPRESSURE: 7113000 33.2196 177.192 -59.7241 114.997 -201.56 25.5654 -185.858 -47.7503 -40.3534 PRESSAVG: 7113000 11.8428 18.3504 -10.2267 18.3503 -18.3489 26.8387 -10.2267 26.8387 8.94472 GPRESSAVG: 7113000 11.689 17.9514 -10.0968 18.452 -18.3058 26.8889 -10.7316 27.1321 8.85345 TIMING: 7113000 CPU: 18732, 0.00259736/step Wall: 18732, 0.00259736/step, 2.08294 hours remaining, 209.691406 MB of memory in use. ENERGY: 7113000 596.3385 1836.4500 1731.1530 105.3394 -211893.6817 18085.4888 0.0000 0.0000 34438.1482 -155100.7639 298.6655 -189538.9121 -155013.8281 300.6838 -101.4698 -69.5646 561840.5119 0.8129 0.7455 PRESSURE: 7114000 -130.45 -37.7933 87.3989 -37.7934 -140.386 -75.7256 87.3993 -75.7228 -156.467 GPRESSURE: 7114000 -109.54 -33.0208 124.973 -30.7571 -100.362 -99.8487 116.862 -12.2747 -110.165 PRESSAVG: 7114000 -2.6701 5.60902 17.4561 5.60902 14.1091 -9.44547 17.4561 -9.44548 -12.8636 GPRESSAVG: 7114000 -2.49728 5.64413 17.773 5.72883 14.0658 -9.47149 17.6247 -10.1426 -12.8592 TIMING: 7114000 CPU: 18734.6, 0.00257946/step Wall: 18734.6, 0.00257946/step, 2.06787 hours remaining, 209.894531 MB of memory in use. ENERGY: 7114000 610.4733 1824.8069 1684.3316 104.3988 -212042.8553 18113.9922 0.0000 0.0000 34294.5328 -155410.3198 297.4200 -189704.8526 -155316.4005 299.7287 -142.4341 -106.6894 564373.5622 -0.4748 -0.4302 PRESSURE: 7115000 -37.6517 -239.879 -122.269 -239.878 -195.263 -105.038 -122.268 -105.036 -135.052 GPRESSURE: 7115000 -31.2858 -127.769 -148.955 -231.807 -143.295 -162.236 -118.787 -57.8811 -99.0316 PRESSAVG: 7115000 -9.4635 -23.0173 -15.9022 -23.0173 6.78303 -0.505973 -15.9021 -0.505946 8.22145 GPRESSAVG: 7115000 -9.49053 -23.0422 -16.8133 -23.1476 6.69433 -0.493702 -15.324 -0.167572 8.58381 TIMING: 7115000 CPU: 18737.1, 0.00256821/step Wall: 18737.1, 0.00256821/step, 2.05813 hours remaining, 209.894531 MB of memory in use. ENERGY: 7115000 593.1714 1769.5071 1702.2030 99.3411 -212035.0290 18128.5119 0.0000 0.0000 34545.4129 -155196.8817 299.5957 -189742.2946 -155098.6044 298.9384 -122.6557 -91.2043 562764.7593 1.8470 1.9292 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7115000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7115000 WRITING COORDINATES TO RESTART FILE AT STEP 7115000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7115000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7116000 78.2212 -48.6992 92.7081 -48.6992 -39.2488 7.21752 92.7085 7.21723 -15.5725 GPRESSURE: 7116000 108.897 -61.0167 62.8541 -18.6307 -34.2334 -83.4743 39.234 9.66134 48.8547 PRESSAVG: 7116000 -37.9183 -16.4888 -9.8866 -16.4888 -2.28037 -0.046245 -9.88659 -0.0462224 30.105 GPRESSAVG: 7116000 -38.0035 -16.609 -9.97157 -16.5587 -2.04519 0.118113 -9.88897 -0.266982 29.6937 TIMING: 7116000 CPU: 18739.8, 0.00263613/step Wall: 18739.8, 0.00263613/step, 2.11183 hours remaining, 209.894531 MB of memory in use. ENERGY: 7116000 611.0355 1769.0062 1701.9812 101.3413 -212253.4527 18288.2254 0.0000 0.0000 34640.2245 -155141.6385 300.4180 -189781.8631 -155052.4845 299.4614 7.8000 41.1728 561321.4224 -3.3645 -3.4517 LDB: ============= START OF LOAD BALANCING ============== 18743.7 LDB: ============== END OF LOAD BALANCING =============== 18743.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18743.7 LDB: ============= START OF LOAD BALANCING ============== 18744 LDB: Largest compute 5796 load 0.019153 is 16.0% of average load 0.119635 LDB: Average compute 0.001350 is 1.1% of average load 0.119635 LDB: TIME 18744 LOAD: AVG 0.119635 MAX 0.168155 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.203 MB LDB: TIME 18744 LOAD: AVG 0.119635 MAX 0.168155 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.41 MB LDB: TIME 18744 LOAD: AVG 0.119635 MAX 0.168155 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.41 MB LDB: ============== END OF LOAD BALANCING =============== 18744 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18744 PRESSURE: 7117000 -350.448 150.953 129.353 150.953 -183.196 63.2318 129.353 63.2311 -24.8343 GPRESSURE: 7117000 -335.825 185.39 88.0036 109.436 -160.229 22.7525 127.059 163.994 25.2275 PRESSAVG: 7117000 -23.5075 22.256 59.649 22.256 -5.69442 10.8966 59.6491 10.8966 26.8742 GPRESSAVG: 7117000 -23.5013 22.6829 59.8545 21.752 -6.08125 11.1115 59.5126 11.0756 27.0494 TIMING: 7117000 CPU: 18742.4, 0.00258214/step Wall: 18742.4, 0.00258214/step, 2.06786 hours remaining, 207.835938 MB of memory in use. ENERGY: 7117000 596.2130 1763.8598 1729.2599 103.6439 -211951.6270 17897.0096 0.0000 0.0000 34790.0679 -155071.5730 301.7175 -189861.6409 -154971.8427 300.3264 -186.1593 -156.9423 562286.2882 -0.7759 -0.8444 PRESSURE: 7118000 -115.825 -121.265 -7.97375 -121.266 -20.8313 -66.1819 -7.97371 -66.1827 20.0566 GPRESSURE: 7118000 -56.8368 -98.5713 11.2764 -60.1312 -22.1401 -73.5636 -97.6431 -78.6764 59.397 PRESSAVG: 7118000 -10.9611 -5.68049 29.2122 -5.68049 20.5525 -10.6259 29.2122 -10.6259 -21.1174 GPRESSAVG: 7118000 -11.1096 -6.5599 29.3312 -4.75159 20.8692 -11.1775 28.9491 -10.8015 -21.1098 TIMING: 7118000 CPU: 18744.9, 0.00256641/step Wall: 18744.9, 0.00256641/step, 2.05455 hours remaining, 208.109375 MB of memory in use. ENERGY: 7118000 590.6158 1746.6686 1719.4179 92.6437 -211812.0235 18016.9920 0.0000 0.0000 34599.8661 -155045.8195 300.0680 -189645.6856 -154952.3792 299.7289 -38.8667 -6.5266 561992.4799 -3.8420 -3.7834 PRESSURE: 7119000 -55.4159 -69.5257 18.0439 -69.5249 187.873 152.268 18.0434 152.268 235.256 GPRESSURE: 7119000 -40.3504 8.41995 69.0413 -43.5657 233.444 126.543 -31.3205 128.122 282.702 PRESSAVG: 7119000 11.8351 -37.336 20.0184 -37.336 23.5654 18.2397 20.0184 18.2397 -32.5449 GPRESSAVG: 7119000 11.5582 -37.3484 20.3969 -37.6993 23.7426 18.4315 20.4463 18.258 -32.6434 TIMING: 7119000 CPU: 18747.5, 0.0025735/step Wall: 18747.5, 0.0025735/step, 2.05952 hours remaining, 208.109375 MB of memory in use. ENERGY: 7119000 598.7732 1804.1605 1717.9674 108.5829 -212505.2601 18422.4533 0.0000 0.0000 34581.5833 -155271.7394 299.9094 -189853.3227 -155175.0235 300.4383 122.5712 158.5985 561112.8748 0.9519 0.8858 PRESSURE: 7120000 -197.874 -59.6392 133.29 -59.6381 -190.987 -2.62758 133.29 -2.62907 -322.237 GPRESSURE: 7120000 -174.759 -26.1063 -5.97635 -90.1164 -193.136 60.5216 133.942 -62.8126 -246.155 PRESSAVG: 7120000 -13.7804 5.19218 14.0537 5.1922 29.2108 -24.63 14.0537 -24.63 -13.1392 GPRESSAVG: 7120000 -13.5563 5.31623 13.8118 5.39576 29.0919 -24.9335 13.6426 -24.8686 -13.254 TIMING: 7120000 CPU: 18750.1, 0.00256786/step Wall: 18750.1, 0.00256786/step, 2.05428 hours remaining, 208.109375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7120000 602.5711 1819.8780 1724.6562 96.3478 -211794.1531 17990.8781 0.0000 0.0000 34513.8841 -155045.9378 299.3223 -189559.8219 -154959.6534 299.5901 -237.0327 -204.6830 563988.7752 0.7638 0.7605 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7120000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7120000 WRITING COORDINATES TO RESTART FILE AT STEP 7120000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7120000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 18754.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 18754.1 LDB: =============== DONE WITH MIGRATION ================ 18754.1 LDB: ============= START OF LOAD BALANCING ============== 18754.4 LDB: Largest compute 5796 load 0.018736 is 15.7% of average load 0.119702 LDB: Average compute 0.001345 is 1.1% of average load 0.119702 LDB: TIME 18754.4 LOAD: AVG 0.119702 MAX 0.170498 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.289 MB LDB: TIME 18754.4 LOAD: AVG 0.119702 MAX 0.170498 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.492 MB LDB: TIME 18754.4 LOAD: AVG 0.119702 MAX 0.170498 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.492 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18754.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18754.4 PRESSURE: 7121000 -108.238 59.8928 60.0612 59.8939 286.124 119.633 60.0618 119.633 -87.1354 GPRESSURE: 7121000 -115.542 92.0447 24.703 -10.8072 274.274 86.492 14.9609 124.106 37.8741 PRESSAVG: 7121000 -43.4155 26.1841 13.5107 26.1841 50.3834 -3.05291 13.5107 -3.05289 16.9626 GPRESSAVG: 7121000 -43.4309 25.9387 12.9773 26.0302 50.1133 -2.85755 13.5808 -2.81603 17.3269 TIMING: 7121000 CPU: 18752.8, 0.00271701/step Wall: 18752.8, 0.00271701/step, 2.17286 hours remaining, 207.851562 MB of memory in use. ENERGY: 7121000 613.8717 1807.9434 1716.5223 112.8944 -212549.5920 18498.7895 0.0000 0.0000 34704.2977 -155095.2730 300.9737 -189799.5707 -155002.7711 299.9138 30.2502 65.5351 562754.1164 7.9768 8.0031 PRESSURE: 7122000 -149.01 -45.1067 17.5443 -45.1068 -111.845 -107.454 17.5447 -107.456 74.8566 GPRESSURE: 7122000 -75.1338 -30.2611 3.79301 -37.3083 -69.7015 -59.5905 16.8925 -111.702 62.3971 PRESSAVG: 7122000 -18.8141 13.5976 -39.0785 13.5976 -26.7565 -4.8588 -39.0785 -4.85883 31.7576 GPRESSAVG: 7122000 -18.7583 13.9544 -38.2947 13.3989 -26.8772 -4.85934 -39.26 -4.87206 31.5476 TIMING: 7122000 CPU: 18755.4, 0.00257511/step Wall: 18755.4, 0.00257511/step, 2.05866 hours remaining, 208.054688 MB of memory in use. ENERGY: 7122000 646.0172 1717.2118 1707.1163 96.4229 -211741.8675 18058.1003 0.0000 0.0000 34437.8800 -155079.1191 298.6632 -189516.9991 -154992.8083 299.5408 -61.9995 -27.4794 561527.7992 -4.6043 -4.6960 PRESSURE: 7123000 199.178 155.975 13.7351 155.976 -173.96 -70.0786 13.7354 -70.0776 -112.987 GPRESSURE: 7123000 234.207 186.715 59.2784 111.96 -101.452 -50.5572 -66.4602 -104.829 -118.486 PRESSAVG: 7123000 0.277816 -8.40897 -10.5628 -8.40898 -6.43666 -8.70448 -10.5629 -8.70447 18.4683 GPRESSAVG: 7123000 0.256339 -8.27246 -10.3318 -8.24406 -6.28794 -8.78337 -10.9578 -8.84404 18.2694 TIMING: 7123000 CPU: 18757.9, 0.0025789/step Wall: 18757.9, 0.0025789/step, 2.06097 hours remaining, 208.257812 MB of memory in use. ENERGY: 7123000 593.0127 1804.7537 1733.3504 93.5541 -212186.9755 18371.4144 0.0000 0.0000 34730.4621 -154860.4281 301.2006 -189590.8902 -154766.7935 300.6184 -29.2563 4.7563 563977.2594 4.1031 4.0793 PRESSURE: 7124000 199.289 -3.38315 -30.9943 -3.38375 -203.97 90.8171 -30.9949 90.8171 205.965 GPRESSURE: 7124000 202.449 -4.16611 50.3897 -9.51331 -107.358 164.874 -33.9095 78.2561 212.236 PRESSAVG: 7124000 -2.11818 -6.01343 -24.982 -6.01341 0.168677 -9.39941 -24.982 -9.3994 10.9614 GPRESSAVG: 7124000 -1.98811 -6.06232 -25.8456 -5.43156 0.198403 -9.35263 -24.565 -9.46383 10.9844 TIMING: 7124000 CPU: 18760.5, 0.00257029/step Wall: 18760.5, 0.00257029/step, 2.05337 hours remaining, 208.257812 MB of memory in use. ENERGY: 7124000 572.5776 1778.9789 1697.5089 108.7248 -212461.1714 18334.4567 0.0000 0.0000 34872.7943 -155096.1302 302.4350 -189968.9245 -155005.2244 301.1257 67.0947 102.4421 562517.9322 3.0040 3.0649 LDB: ============= START OF LOAD BALANCING ============== 18764.4 LDB: ============== END OF LOAD BALANCING =============== 18764.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18764.4 LDB: ============= START OF LOAD BALANCING ============== 18764.7 LDB: Largest compute 5796 load 0.020666 is 17.3% of average load 0.119633 LDB: Average compute 0.001354 is 1.1% of average load 0.119633 LDB: TIME 18764.7 LOAD: AVG 0.119633 MAX 0.16659 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.293 MB LDB: TIME 18764.7 LOAD: AVG 0.119633 MAX 0.16659 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.316 MB LDB: TIME 18764.7 LOAD: AVG 0.119633 MAX 0.16659 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.316 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18764.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18764.7 PRESSURE: 7125000 -99.977 -48.2881 -22.372 -48.2893 -89.77 -87.7175 -22.3724 -87.7179 57.3764 GPRESSURE: 7125000 -24.7869 -39.3955 -35.0915 -39.4498 -67.5123 -151.662 0.225485 0.509922 51.7684 PRESSAVG: 7125000 -3.34486 -9.04049 -0.224094 -9.04047 -14.1346 9.60025 -0.224113 9.60027 33.1174 GPRESSAVG: 7125000 -3.58049 -9.29282 -0.246476 -9.09325 -14.0757 9.58855 -0.0956027 9.59355 33.3219 TIMING: 7125000 CPU: 18763.1, 0.00258775/step Wall: 18763.1, 0.00258775/step, 2.0666 hours remaining, 206.992188 MB of memory in use. ENERGY: 7125000 598.9255 1790.5544 1692.1187 100.0186 -211973.2111 18180.6566 0.0000 0.0000 34646.3869 -154964.5503 300.4714 -189610.9372 -154874.5352 300.3041 -44.1236 -13.5102 562257.0588 5.2127 5.2219 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7125000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7125000 WRITING COORDINATES TO RESTART FILE AT STEP 7125000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7125000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7126000 200.839 63.7912 -29.1371 63.7902 39.0936 20.1139 -29.1373 20.113 203.843 GPRESSURE: 7126000 245.891 34.9861 -87.4764 141.51 93.5185 -18.9141 -22.2888 20.9014 201.745 PRESSAVG: 7126000 -14.4006 -5.66176 -24.4913 -5.66181 -8.99763 5.88105 -24.4913 5.88104 23.302 GPRESSAVG: 7126000 -14.2134 -5.84565 -24.5336 -5.84834 -9.20064 5.60773 -24.7768 5.69106 23.1534 TIMING: 7126000 CPU: 18765.7, 0.00258748/step Wall: 18765.7, 0.00258748/step, 2.06567 hours remaining, 207.195312 MB of memory in use. ENERGY: 7126000 584.0612 1787.9216 1735.8020 116.6891 -212150.8907 18330.2686 0.0000 0.0000 34727.8058 -154868.3423 301.1775 -189596.1482 -154774.2929 300.6980 147.9252 180.3849 561788.3537 -0.0321 -0.0869 PRESSURE: 7127000 88.3569 66.2588 14.7252 66.2582 104.691 -95.58 14.725 -95.5816 26.1037 GPRESSURE: 7127000 96.38 76.6436 2.3379 133.573 79.8601 -126.202 -52.3891 -104.4 156.353 PRESSAVG: 7127000 3.54916 -5.58546 46.3241 -5.58545 -5.67791 30.545 46.3241 30.545 9.9301 GPRESSAVG: 7127000 3.33824 -5.49436 46.239 -5.85075 -5.8956 30.5316 46.5051 30.3556 10.3793 TIMING: 7127000 CPU: 18768.3, 0.002576/step Wall: 18768.3, 0.002576/step, 2.05579 hours remaining, 207.195312 MB of memory in use. ENERGY: 7127000 576.5008 1826.7622 1730.2241 105.8204 -211872.8295 18161.0369 0.0000 0.0000 34555.2771 -154917.2080 299.6813 -189472.4851 -154826.6311 300.8579 73.0506 110.8645 562193.7445 2.6005 2.6073 PRESSURE: 7128000 -269.966 -16.4719 -144.926 -16.4718 -85.0362 54.2581 -144.928 54.2589 -243.801 GPRESSURE: 7128000 -224.578 -30.1441 -196.449 70.4168 -62.9152 -3.59762 -176.776 54.6647 -204.783 PRESSAVG: 7128000 -5.22779 10.0213 -2.68895 10.0213 33.4726 15.3501 -2.68896 15.3501 -11.1199 GPRESSAVG: 7128000 -4.9635 9.90901 -2.45304 10.4514 33.4793 15.4402 -2.87486 15.5197 -11.4392 TIMING: 7128000 CPU: 18770.8, 0.00257431/step Wall: 18770.8, 0.00257431/step, 2.05372 hours remaining, 207.195312 MB of memory in use. ENERGY: 7128000 593.2269 1806.4323 1685.7166 98.4730 -212043.3142 17954.9270 0.0000 0.0000 34573.1822 -155331.3561 299.8366 -189904.5383 -155235.3135 299.6231 -199.6011 -164.0922 563639.1745 5.7083 5.6922 LDB: ============= START OF LOAD BALANCING ============== 18774.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 18774.8 LDB: =============== DONE WITH MIGRATION ================ 18774.8 LDB: ============= START OF LOAD BALANCING ============== 18775 LDB: Largest compute 5796 load 0.019866 is 16.6% of average load 0.119650 LDB: Average compute 0.001346 is 1.1% of average load 0.119650 LDB: TIME 18775 LOAD: AVG 0.11965 MAX 0.167217 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.273 MB LDB: TIME 18775 LOAD: AVG 0.11965 MAX 0.167217 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.273 MB LDB: TIME 18775 LOAD: AVG 0.11965 MAX 0.167217 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.273 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18775 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18775 PRESSURE: 7129000 -88.4019 -195.333 -34.2014 -195.333 -15.9208 -27.125 -34.1997 -27.1226 -57.527 GPRESSURE: 7129000 -42.3541 -185.515 -161.382 -185.143 29.7679 14.434 -14.4688 -48.5921 -49.3954 PRESSAVG: 7129000 -15.6249 -1.25834 6.29893 -1.25834 -0.734785 -15.3231 6.29888 -15.3231 1.38269 GPRESSAVG: 7129000 -15.4985 -1.29722 6.45751 -1.72714 -0.667508 -15.0709 6.33722 -15.318 1.46001 TIMING: 7129000 CPU: 18773.4, 0.00258643/step Wall: 18773.4, 0.00258643/step, 2.06267 hours remaining, 208.328125 MB of memory in use. ENERGY: 7129000 623.5887 1803.3711 1683.7775 108.7923 -212275.6445 18154.0904 0.0000 0.0000 34515.1793 -155386.8452 299.3335 -189902.0245 -155298.6185 298.8836 -53.9499 -20.6605 561067.5641 -4.9923 -4.9020 PRESSURE: 7130000 435.209 32.3078 -35.5618 32.3075 149.916 254.238 -35.5616 254.238 -78.4722 GPRESSURE: 7130000 471.814 73.6066 18.4135 -27.5795 116.335 244.418 -2.06004 281.944 17.3606 PRESSAVG: 7130000 33.1646 -44.0804 -2.40294 -44.0804 -14.6756 -19.3951 -2.40296 -19.3951 -19.6769 GPRESSAVG: 7130000 33.2946 -44.3808 -2.91087 -44.1202 -14.48 -19.6338 -2.0315 -19.4188 -19.3885 TIMING: 7130000 CPU: 18776, 0.00256669/step Wall: 18776, 0.00256669/step, 2.04622 hours remaining, 208.531250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7130000 591.7508 1781.1629 1711.9982 94.3757 -212343.7635 18372.2132 0.0000 0.0000 34564.5531 -155227.7097 299.7617 -189792.2628 -155130.6458 299.9217 168.8844 201.8365 560825.9211 -0.3960 -0.1913 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7130000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7130000 WRITING COORDINATES TO RESTART FILE AT STEP 7130000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7130000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7131000 323.313 53.5866 -19.6321 53.5865 43.6541 54.1231 -19.6333 54.1225 286.191 GPRESSURE: 7131000 354.133 154.643 -33.2766 91.6038 92.5605 1.79154 14.2957 176.243 309.922 PRESSAVG: 7131000 4.15708 7.66972 -6.63289 7.66968 13.2371 -0.345502 -6.63292 -0.345534 -16.9057 GPRESSAVG: 7131000 4.22783 8.16919 -6.45698 7.82457 13.4042 -0.376161 -7.10717 -0.720403 -17.0741 TIMING: 7131000 CPU: 18778.6, 0.00263454/step Wall: 18778.6, 0.00263454/step, 2.09958 hours remaining, 208.656250 MB of memory in use. ENERGY: 7131000 591.9839 1807.5123 1724.2314 117.6559 -212727.3897 18536.8527 0.0000 0.0000 34252.8409 -155696.3125 297.0584 -189949.1535 -155600.4438 298.9663 217.7192 252.2051 561472.7347 0.1628 0.1860 PRESSURE: 7132000 -103.922 -71.0904 -0.209673 -71.091 -169.373 -20.5197 -0.210992 -20.52 -156.307 GPRESSURE: 7132000 -129.113 -167.649 -42.8454 -29.5398 -134.55 -50.986 -53.2659 -4.74459 -60.1311 PRESSAVG: 7132000 -5.9468 -20.2662 -29.2076 -20.2662 -6.61559 -5.96565 -29.2076 -5.96567 -0.660285 GPRESSAVG: 7132000 -6.04674 -20.6218 -29.0755 -20.2011 -6.69817 -5.89215 -29.487 -5.7714 -0.410483 TIMING: 7132000 CPU: 18781.2, 0.00257667/step Wall: 18781.2, 0.00257667/step, 2.05275 hours remaining, 208.656250 MB of memory in use. ENERGY: 7132000 597.8613 1775.2718 1741.9755 95.3271 -211826.6767 17887.0334 0.0000 0.0000 34470.2937 -155258.9140 298.9443 -189729.2077 -155170.1454 298.7622 -143.2008 -107.9312 560789.8175 -4.4076 -4.3851 LDB: ============= START OF LOAD BALANCING ============== 18785.1 LDB: ============== END OF LOAD BALANCING =============== 18785.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18785.1 LDB: ============= START OF LOAD BALANCING ============== 18785.4 LDB: Largest compute 5786 load 0.018290 is 15.3% of average load 0.119626 LDB: Average compute 0.001349 is 1.1% of average load 0.119626 LDB: TIME 18785.4 LOAD: AVG 0.119626 MAX 0.168395 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.125 MB LDB: TIME 18785.4 LOAD: AVG 0.119626 MAX 0.168395 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.188 MB LDB: TIME 18785.4 LOAD: AVG 0.119626 MAX 0.168395 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.188 MB LDB: ============== END OF LOAD BALANCING =============== 18785.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18785.4 PRESSURE: 7133000 -3.08592 -132.679 113.946 -132.678 28.6883 16.2293 113.947 16.2286 50.4106 GPRESSURE: 7133000 -72.9165 -198.786 67.3545 -79.4751 144.166 -41.9497 66.5841 -27.1475 101.758 PRESSAVG: 7133000 0.618502 3.61036 -7.56589 3.61035 -24.5381 -17.7636 -7.56589 -17.7635 19.2117 GPRESSAVG: 7133000 0.694708 3.32305 -7.58911 4.08462 -24.4474 -17.8264 -7.1347 -17.7005 19.2109 TIMING: 7133000 CPU: 18783.8, 0.0025809/step Wall: 18783.8, 0.0025809/step, 2.0554 hours remaining, 207.800781 MB of memory in use. ENERGY: 7133000 572.4791 1791.8815 1696.7147 104.9625 -212528.8173 18514.2782 0.0000 0.0000 34369.1951 -155479.3063 298.0675 -189848.5013 -155378.6051 299.1987 25.3376 57.6693 561983.4690 -1.5693 -1.5139 PRESSURE: 7134000 -97.6759 -111.065 -39.0088 -111.064 -21.2846 108.041 -39.0093 108.042 44.5061 GPRESSURE: 7134000 -40.6817 -76.5251 -43.9005 -132.462 -7.81169 163.528 62.2113 76.1895 69.2132 PRESSAVG: 7134000 -28.602 -14.0349 -10.5211 -14.0349 5.06158 4.99478 -10.5211 4.99477 32.2406 GPRESSAVG: 7134000 -28.3616 -13.901 -10.3533 -14.2894 4.75345 5.41284 -10.5696 4.95235 32.2088 TIMING: 7134000 CPU: 18786.3, 0.00257434/step Wall: 18786.3, 0.00257434/step, 2.04946 hours remaining, 208.242188 MB of memory in use. ENERGY: 7134000 627.9746 1851.6291 1711.6984 108.5807 -212597.7976 18259.1618 0.0000 0.0000 34566.9653 -155471.7877 299.7826 -190038.7530 -155379.0811 299.1015 -24.8181 6.9066 560662.0948 2.9001 2.8669 PRESSURE: 7135000 -289.878 -37.3356 -163.443 -37.3355 -121.308 -31.665 -163.444 -31.6662 -14.491 GPRESSURE: 7135000 -267.415 -37.1224 -162.93 -41.9388 -141.145 -107.741 -260.758 50.9442 87.4097 PRESSAVG: 7135000 5.64824 22.8698 -13.3791 22.8698 -5.73981 24.5443 -13.3791 24.5443 8.94296 GPRESSAVG: 7135000 5.65457 23.1246 -13.9811 22.9946 -5.57537 24.2357 -13.6561 24.8913 8.9824 TIMING: 7135000 CPU: 18788.9, 0.00256689/step Wall: 18788.9, 0.00256689/step, 2.04281 hours remaining, 208.242188 MB of memory in use. ENERGY: 7135000 614.3783 1817.1903 1699.2305 114.2600 -212095.6897 18066.5109 0.0000 0.0000 34649.2960 -155134.8236 300.4967 -189784.1196 -155052.6121 299.5085 -141.8921 -107.0501 563054.9210 2.9505 3.0205 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7135000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7135000 WRITING COORDINATES TO RESTART FILE AT STEP 7135000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7135000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7136000 108.416 71.4304 16.7634 71.43 76.5473 -73.7128 16.764 -73.7134 -317.842 GPRESSURE: 7136000 120.612 81.0361 -16.7059 37.5778 83.6025 -100.638 97.0371 -76.6461 -232.072 PRESSAVG: 7136000 20.5525 -0.21438 6.16915 -0.214373 -45.2085 -6.36974 6.16913 -6.36974 28.812 GPRESSAVG: 7136000 20.539 -0.0889202 6.44307 -0.756324 -45.1599 -6.30816 6.30989 -6.78764 28.8233 TIMING: 7136000 CPU: 18791.5, 0.00261667/step Wall: 18791.5, 0.00261667/step, 2.08171 hours remaining, 208.242188 MB of memory in use. ENERGY: 7136000 594.0446 1826.7192 1709.8022 110.6098 -212721.4296 18388.1900 0.0000 0.0000 34688.4683 -155403.5955 300.8364 -190092.0638 -155313.7409 299.6273 -44.2928 -9.2856 563207.8762 1.3853 1.4008 LDB: ============= START OF LOAD BALANCING ============== 18795.5 LDB: ============== END OF LOAD BALANCING =============== 18795.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18795.5 LDB: ============= START OF LOAD BALANCING ============== 18795.7 LDB: Largest compute 5795 load 0.021827 is 18.3% of average load 0.119569 LDB: Average compute 0.001357 is 1.1% of average load 0.119569 LDB: TIME 18795.7 LOAD: AVG 0.119569 MAX 0.165451 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.301 MB LDB: TIME 18795.7 LOAD: AVG 0.119569 MAX 0.165451 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.508 MB LDB: TIME 18795.7 LOAD: AVG 0.119569 MAX 0.165451 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.508 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18795.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18795.7 PRESSURE: 7137000 11.8216 -157.276 -41.2773 -157.276 158.382 87.2143 -41.2776 87.214 -114.71 GPRESSURE: 7137000 -31.4957 -141.37 -27.0522 -221.968 224.575 107.086 -108.292 69.2989 -54.6204 PRESSAVG: 7137000 9.45922 -3.18955 3.12986 -3.18954 6.51834 16.9457 3.12987 16.9457 -12.8898 GPRESSAVG: 7137000 9.46661 -3.29149 2.98063 -2.60087 6.70583 16.889 2.75651 17.469 -13.1127 TIMING: 7137000 CPU: 18794.1, 0.00259423/step Wall: 18794.1, 0.00259423/step, 2.06314 hours remaining, 209.585938 MB of memory in use. ENERGY: 7137000 611.4900 1795.5054 1715.4170 110.3042 -212600.6024 18225.5824 0.0000 0.0000 34248.4103 -155893.8932 297.0200 -190142.3034 -155800.2623 298.2091 18.4980 46.1530 559228.5518 1.0292 1.0199 PRESSURE: 7138000 109.335 -68.1667 -88.4826 -68.166 27.7488 -65.0919 -88.4824 -65.0932 21.5763 GPRESSURE: 7138000 183.751 -64.8393 -39.7384 -93.1619 50.3699 -13.2834 -99.3722 -148.104 7.75777 PRESSAVG: 7138000 12.8608 9.59562 -14.4398 9.5956 6.37837 39.9277 -14.4398 39.9277 -4.94677 GPRESSAVG: 7138000 12.6912 9.49626 -14.2 9.84984 6.20202 40.1314 -14.3438 39.5705 -4.51659 TIMING: 7138000 CPU: 18796.7, 0.00258027/step Wall: 18796.7, 0.00258027/step, 2.05132 hours remaining, 209.605469 MB of memory in use. ENERGY: 7138000 606.8877 1747.1478 1712.3267 107.6387 -212242.2310 18177.6718 0.0000 0.0000 34408.7496 -155481.8086 298.4105 -189890.5582 -155383.8138 298.1585 52.8866 80.6262 561113.7252 4.7641 4.7922 PRESSURE: 7139000 187.147 11.4575 135.771 11.4567 -251.975 -20.7749 135.771 -20.7728 -85.8857 GPRESSURE: 7139000 221.438 -23.5607 176.827 9.05417 -246.209 -36.6945 87.4836 -17.112 -40.6132 PRESSAVG: 7139000 -0.848152 -25.6328 22.6755 -25.6327 -35.6482 14.7221 22.6755 14.7221 35.4294 GPRESSAVG: 7139000 -0.678834 -25.1691 22.5452 -26.2567 -35.8312 14.7353 22.8437 14.9432 35.5348 TIMING: 7139000 CPU: 18799.3, 0.00256864/step Wall: 18799.3, 0.00256864/step, 2.04136 hours remaining, 209.605469 MB of memory in use. ENERGY: 7139000 571.5991 1765.7897 1736.6137 108.2888 -212545.6075 18202.1134 0.0000 0.0000 34463.4155 -155697.7872 298.8846 -190161.2028 -155600.6843 298.0661 -50.2380 -21.7946 561570.2772 -0.3557 -0.3251 PRESSURE: 7140000 -226.946 107.965 206.417 107.964 -44.9932 11.4186 206.417 11.4179 -290.601 GPRESSURE: 7140000 -204.559 79.1249 157.127 96.915 51.1877 -52.3841 243.564 21.2036 -311.055 PRESSAVG: 7140000 -2.86599 24.5456 5.15097 24.5456 16.9558 -5.11532 5.15099 -5.11533 -12.711 GPRESSAVG: 7140000 -2.99084 24.2704 5.03898 24.9957 17.1547 -5.37327 4.866 -5.06202 -12.997 TIMING: 7140000 CPU: 18801.9, 0.00257879/step Wall: 18801.9, 0.00257879/step, 2.04871 hours remaining, 209.605469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7140000 603.8400 1735.3466 1743.4570 112.2309 -211990.7944 17811.4453 0.0000 0.0000 34478.5007 -155505.9739 299.0154 -189984.4746 -155400.2897 298.8553 -187.5134 -154.8087 561566.4699 0.4596 0.3890 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7140000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7140000 WRITING COORDINATES TO RESTART FILE AT STEP 7140000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7140000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 18805.8 LDB: ============== END OF LOAD BALANCING =============== 18805.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18805.8 LDB: ============= START OF LOAD BALANCING ============== 18806.1 LDB: Largest compute 5795 load 0.021402 is 17.9% of average load 0.119625 LDB: Average compute 0.001353 is 1.1% of average load 0.119625 LDB: TIME 18806.1 LOAD: AVG 0.119625 MAX 0.168999 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.605 MB LDB: TIME 18806.1 LOAD: AVG 0.119625 MAX 0.168999 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.719 MB LDB: TIME 18806.1 LOAD: AVG 0.119625 MAX 0.168999 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.719 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18806.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18806.1 PRESSURE: 7141000 -42.6283 -8.50799 -89.4666 -8.50689 120.389 47.5197 -89.4674 47.5171 255.238 GPRESSURE: 7141000 -34.5223 76.0469 -137.26 -50.3345 93.9411 21.1393 -115.538 31.8463 368.425 PRESSAVG: 7141000 -9.1161 -11.0997 -6.52457 -11.0997 -23.1618 19.9874 -6.52459 19.9875 19.1452 GPRESSAVG: 7141000 -9.26281 -11.0605 -6.02817 -11.2936 -23.0993 19.9336 -6.79491 20.0496 19.4723 TIMING: 7141000 CPU: 18804.5, 0.00260716/step Wall: 18804.5, 0.00260716/step, 2.07052 hours remaining, 209.980469 MB of memory in use. ENERGY: 7141000 590.1030 1797.2282 1720.6270 96.6565 -212408.0796 18468.3570 0.0000 0.0000 34445.8004 -155289.3075 298.7318 -189735.1079 -155196.9111 299.5086 110.9995 142.6145 561428.0925 -4.3776 -4.2966 PRESSURE: 7142000 167.417 43.4474 -94.8369 43.4467 40.5023 114.091 -94.8367 114.09 -151.975 GPRESSURE: 7142000 136.342 51.158 -69.0522 67.5024 39.9392 22.0094 -174.143 145.603 -29.3073 PRESSAVG: 7142000 17.5846 -26.0628 15.5682 -26.0629 -6.99209 -2.73203 15.5682 -2.73203 -11.7833 GPRESSAVG: 7142000 17.545 -26.0887 15.0152 -26.1797 -7.26263 -3.00526 15.8097 -2.66349 -11.5996 TIMING: 7142000 CPU: 18807, 0.00256874/step Wall: 18807, 0.00256874/step, 2.03929 hours remaining, 209.980469 MB of memory in use. ENERGY: 7142000 602.5609 1776.3789 1709.5581 109.3057 -212186.8209 18197.9818 0.0000 0.0000 34352.3528 -155438.6827 297.9214 -189791.0355 -155341.7237 299.2878 18.6482 48.9913 560342.8640 -0.3969 -0.4391 PRESSURE: 7143000 -126.712 -202.997 45.2181 -202.997 115.459 -50.3815 45.2176 -50.3817 257.737 GPRESSURE: 7143000 -55.1854 -155.356 64.124 -205.655 105.634 -62.1783 103.619 -140.602 285.442 PRESSAVG: 7143000 69.1953 -15.7916 21.6155 -15.7915 -25.9158 -21.4462 21.6156 -21.4461 -40.9617 GPRESSAVG: 7143000 69.4644 -15.8959 21.6096 -15.9706 -25.8072 -20.897 21.9431 -21.8774 -41.3293 TIMING: 7143000 CPU: 18809.6, 0.0025696/step Wall: 18809.6, 0.0025696/step, 2.03926 hours remaining, 209.980469 MB of memory in use. ENERGY: 7143000 586.3514 1759.2483 1687.5997 104.5331 -212491.4094 18571.8179 0.0000 0.0000 34447.5061 -155334.3530 298.7466 -189781.8591 -155242.5461 299.4203 82.1614 111.9634 561984.0836 0.7726 0.7760 PRESSURE: 7144000 56.624 -176.261 3.56642 -176.261 12.1671 -44.5061 3.5661 -44.5076 -23.8141 GPRESSURE: 7144000 62.4684 -166.725 149.192 -190.255 56.7061 -129.359 -5.78696 -26.7909 26.841 PRESSAVG: 7144000 13.3538 34.9367 5.34026 34.9367 33.5921 8.08467 5.34024 8.08468 -38.0591 GPRESSAVG: 7144000 13.2395 35.0354 5.45992 35.1462 33.4658 7.9871 4.91109 8.3028 -37.7552 TIMING: 7144000 CPU: 18812.2, 0.00257433/step Wall: 18812.2, 0.00257433/step, 2.04231 hours remaining, 209.980469 MB of memory in use. ENERGY: 7144000 603.4558 1774.8931 1724.4220 95.2791 -212089.1838 18238.8449 0.0000 0.0000 34455.7247 -155196.5642 298.8179 -189652.2890 -155105.2875 299.1140 14.9923 48.6719 560903.8928 2.9623 2.9834 LDB: ============= START OF LOAD BALANCING ============== 18816.1 LDB: ============== END OF LOAD BALANCING =============== 18816.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18816.1 LDB: ============= START OF LOAD BALANCING ============== 18816.4 LDB: Largest compute 5796 load 0.021108 is 17.7% of average load 0.119584 LDB: Average compute 0.001355 is 1.1% of average load 0.119584 LDB: TIME 18816.4 LOAD: AVG 0.119584 MAX 0.166734 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.195 MB LDB: TIME 18816.4 LOAD: AVG 0.119584 MAX 0.166734 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.273 MB LDB: TIME 18816.4 LOAD: AVG 0.119584 MAX 0.166734 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.273 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18816.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18816.4 PRESSURE: 7145000 67.0276 -103.695 -10.2251 -103.696 36.4617 39.7811 -10.225 39.7821 459.995 GPRESSURE: 7145000 84.293 -171.675 -63.3402 -123.069 68.698 3.17772 -18.5277 15.5689 502.805 PRESSAVG: 7145000 25.5169 -11.3494 -1.85969 -11.3494 -13.0197 21.0803 -1.85972 21.0804 -9.41596 GPRESSAVG: 7145000 25.4735 -11.4554 -1.7212 -11.5495 -12.9888 20.8918 -1.59425 21.0225 -9.4559 TIMING: 7145000 CPU: 18814.8, 0.00259698/step Wall: 18814.8, 0.00259697/step, 2.05955 hours remaining, 209.394531 MB of memory in use. ENERGY: 7145000 576.9582 1757.8240 1737.9496 93.2876 -213085.3124 18738.6696 0.0000 0.0000 34451.7875 -155728.8359 298.7838 -190180.6235 -155636.0081 298.7448 187.8280 218.5987 560616.7427 1.0271 1.0096 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7145000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7145000 WRITING COORDINATES TO RESTART FILE AT STEP 7145000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7145000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7146000 -112.191 -39.9546 78.9084 -39.9535 35.1498 -6.08695 78.9081 -6.08807 286.783 GPRESSURE: 7146000 -47.8129 41.299 125.106 -110.39 44.256 -25.086 2.7343 -24.4599 298.689 PRESSAVG: 7146000 -0.12481 -12.2656 -37.4823 -12.2655 12.3842 21.0538 -37.4823 21.0538 3.26544 GPRESSAVG: 7146000 0.0940914 -12.5389 -37.9718 -11.5311 12.272 21.7185 -37.5745 20.6156 3.11861 TIMING: 7146000 CPU: 18817.4, 0.00265145/step Wall: 18817.4, 0.00265145/step, 2.10201 hours remaining, 209.480469 MB of memory in use. ENERGY: 7146000 615.7480 1796.7556 1696.8088 100.1403 -212998.7177 18580.2052 0.0000 0.0000 34460.2803 -155748.7795 298.8574 -190209.0597 -155657.6621 298.2272 69.9140 98.3773 561180.5777 5.1750 5.1616 PRESSURE: 7147000 -53.2873 -154.59 -106.74 -154.59 -51.5362 -9.32109 -106.74 -9.32113 -150.676 GPRESSURE: 7147000 -69.0937 -52.6637 -149.639 -141.669 18.9528 -147.319 -106.364 28.1029 -111.354 PRESSAVG: 7147000 0.938274 -7.68557 -4.11596 -7.68564 11.7763 3.86463 -4.11592 3.86464 -0.883787 GPRESSAVG: 7147000 0.921745 -7.45568 -4.07648 -8.19108 11.6639 3.40651 -4.01202 4.12169 -0.706382 TIMING: 7147000 CPU: 18820, 0.00257411/step Wall: 18820, 0.00257411/step, 2.03998 hours remaining, 209.500000 MB of memory in use. ENERGY: 7147000 609.8493 1753.0260 1723.7406 107.9669 -213384.5412 18482.8958 0.0000 0.0000 34453.9163 -156253.1463 298.8022 -190707.0625 -156163.9878 297.3007 -85.1664 -53.8315 561381.4646 3.9436 3.9597 PRESSURE: 7148000 -208.333 70.3522 51.8176 70.3518 -271.332 -77.0588 51.8173 -77.0579 57.238 GPRESSURE: 7148000 -145.43 123.019 90.0937 69.6412 -220.677 -87.632 39.3562 -109.43 53.1524 PRESSAVG: 7148000 27.4088 -4.09002 -2.99835 -4.08999 -0.542968 -71.9828 -2.99833 -71.9828 -45.4732 GPRESSAVG: 7148000 27.4533 -3.81449 -2.56503 -4.00538 -0.440106 -71.9209 -3.33984 -71.9887 -45.4403 TIMING: 7148000 CPU: 18822.6, 0.00258421/step Wall: 18822.6, 0.00258421/step, 2.04727 hours remaining, 209.500000 MB of memory in use. ENERGY: 7148000 576.3343 1782.4154 1735.2002 92.1745 -212237.7131 17950.3207 0.0000 0.0000 34233.6159 -155867.6520 296.8917 -190101.2679 -155779.6250 297.3820 -140.8090 -104.3182 559775.6331 -6.2025 -6.1424 LDB: ============= START OF LOAD BALANCING ============== 18826.5 LDB: ============== END OF LOAD BALANCING =============== 18826.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18826.5 LDB: ============= START OF LOAD BALANCING ============== 18826.8 LDB: Largest compute 5795 load 0.021099 is 17.6% of average load 0.119615 LDB: Average compute 0.001353 is 1.1% of average load 0.119615 LDB: TIME 18826.8 LOAD: AVG 0.119615 MAX 0.164339 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 210.266 MB LDB: TIME 18826.8 LOAD: AVG 0.119615 MAX 0.164339 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.27 MB LDB: TIME 18826.8 LOAD: AVG 0.119615 MAX 0.164339 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.27 MB LDB: ============== END OF LOAD BALANCING =============== 18826.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18826.8 PRESSURE: 7149000 105.354 -67.3811 -131.491 -67.3813 -114.156 -210.185 -131.492 -210.186 49.4466 GPRESSURE: 7149000 192.906 -46.9051 -123.627 -89.6518 -90.7475 -233.779 -160.339 -226.715 40.7403 PRESSAVG: 7149000 12.2446 -4.94532 10.5761 -4.94528 -21.0649 -11.7438 10.5761 -11.7438 -9.98367 GPRESSAVG: 7149000 12.2695 -5.10867 10.5075 -4.97002 -21.0916 -11.7492 10.5589 -11.4087 -9.889 TIMING: 7149000 CPU: 18825.2, 0.00259346/step Wall: 18825.2, 0.00259346/step, 2.05387 hours remaining, 207.523438 MB of memory in use. ENERGY: 7149000 598.2770 1785.3436 1723.4448 97.2021 -212522.2196 18315.3530 0.0000 0.0000 34397.2340 -155605.3651 298.3107 -190002.5991 -155514.2483 298.0192 13.5480 47.6328 563577.9491 -6.2680 -6.2370 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7150000 WRITING COORDINATES TO RESTART FILE AT STEP 7150000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7150000 -130.766 -13.152 -49.5611 -13.152 80.5723 -123.138 -49.5604 -123.141 -173.911 GPRESSURE: 7150000 -108.1 0.926381 -53.3539 -73.355 111.001 -108.002 -113.06 -137.635 -122.63 PRESSAVG: 7150000 9.21472 -4.74771 13.2405 -4.7477 -19.8396 -13.2666 13.2405 -13.2666 0.115533 GPRESSAVG: 7150000 9.19312 -4.79287 13.7664 -4.59089 -19.989 -13.5126 13.2079 -13.3177 0.315989 TIMING: 7150000 CPU: 18827.8, 0.00260996/step Wall: 18827.8, 0.00260996/step, 2.06622 hours remaining, 207.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7150000 618.4613 1743.7860 1706.8109 95.8344 -212290.2372 18146.3173 0.0000 0.0000 34455.3471 -155523.6803 298.8146 -189979.0274 -155431.6310 298.5399 -74.7015 -39.9097 562910.5650 -3.5031 -3.4933 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7150000 WRITING VELOCITIES TO RESTART FILE AT STEP 7150000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7151000 -28.8487 161.365 -168.487 161.364 76.2114 64.5007 -168.488 64.5006 -35.0938 GPRESSURE: 7151000 -14.4703 110.254 -261.045 89.5572 134.743 58.6797 -171.437 148.216 -14.5808 PRESSAVG: 7151000 -11.616 -8.04437 -9.74696 -8.04436 4.18894 3.51719 -9.74696 3.51724 12.1749 GPRESSAVG: 7151000 -11.8528 -8.17898 -10.4459 -8.01221 4.478 3.74635 -9.47691 3.53675 12.0519 TIMING: 7151000 CPU: 18830.4, 0.00258382/step Wall: 18830.4, 0.00258382/step, 2.0448 hours remaining, 207.726562 MB of memory in use. ENERGY: 7151000 587.0844 1807.1626 1696.9150 100.4676 -212112.2590 18137.0063 0.0000 0.0000 34408.8803 -155374.7430 298.4117 -189783.6232 -155289.1263 298.9382 4.0896 35.2305 561041.1407 1.5826 1.5590 PRESSURE: 7152000 117.711 180.845 -78.0104 180.845 232.938 103.125 -78.0109 103.125 270.833 GPRESSURE: 7152000 209.041 113.08 -96.7484 220.333 181.441 51.9643 -70.2287 71.2984 336.996 PRESSAVG: 7152000 6.23352 20.0413 2.6885 20.0413 -1.4232 17.6965 2.68849 17.6965 3.29481 GPRESSAVG: 7152000 6.14338 20.037 2.80253 20.1792 -1.54796 17.5306 2.95475 17.4886 3.50087 TIMING: 7152000 CPU: 18832.9, 0.00257692/step Wall: 18832.9, 0.00257692/step, 2.03863 hours remaining, 207.726562 MB of memory in use. ENERGY: 7152000 608.8226 1767.1523 1735.6822 113.1801 -212906.9850 18774.4412 0.0000 0.0000 34403.5001 -155504.2065 298.3650 -189907.7066 -155410.5926 298.9651 207.1605 242.4925 560217.9745 2.7017 2.6988 LDB: ============= START OF LOAD BALANCING ============== 18836.9 LDB: ============== END OF LOAD BALANCING =============== 18836.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18836.9 LDB: ============= START OF LOAD BALANCING ============== 18837.1 LDB: Largest compute 5796 load 0.020584 is 17.2% of average load 0.119584 LDB: Average compute 0.001351 is 1.1% of average load 0.119584 LDB: TIME 18837.1 LOAD: AVG 0.119584 MAX 0.165562 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.551 MB LDB: TIME 18837.1 LOAD: AVG 0.119584 MAX 0.165562 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.699 MB LDB: TIME 18837.1 LOAD: AVG 0.119584 MAX 0.165562 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.699 MB LDB: ============== END OF LOAD BALANCING =============== 18837.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18837.1 PRESSURE: 7153000 -45.1206 43.9132 -116.851 43.9133 -106.813 132.17 -116.851 132.169 -239.907 GPRESSURE: 7153000 -41.0371 23.0212 -86.6547 22.4024 -40.8804 102.221 -69.7601 110.042 -211.027 PRESSAVG: 7153000 -13.8624 -3.9984 -34.2836 -3.99844 2.01461 10.6399 -34.2836 10.64 -1.96203 GPRESSAVG: 7153000 -13.5865 -3.89254 -33.9299 -4.27064 2.15693 10.9836 -34.6107 10.7804 -2.05907 TIMING: 7153000 CPU: 18835.5, 0.00259873/step Wall: 18835.5, 0.00259873/step, 2.05516 hours remaining, 210.000000 MB of memory in use. ENERGY: 7153000 598.8888 1801.0185 1692.9859 91.8560 -211861.7304 18015.8843 0.0000 0.0000 34433.9986 -155227.0984 298.6295 -189661.0970 -155127.1962 299.3911 -130.6138 -97.6482 562563.2917 -4.6033 -4.4962 PRESSURE: 7154000 -275.284 0.693174 65.8526 0.692593 -212.716 -33.5366 65.8538 -33.5362 -103.816 GPRESSURE: 7154000 -285.849 -66.4708 65.4278 17.6286 -152.666 -66.8712 80.2659 -72.1004 -41.6231 PRESSAVG: 7154000 36.1947 -1.99561 -3.03688 -1.99561 -24.529 -7.9871 -3.03687 -7.98705 -4.37775 GPRESSAVG: 7154000 36.0919 -1.99904 -3.11257 -1.61622 -24.2153 -7.86625 -2.73507 -7.58522 -4.16798 TIMING: 7154000 CPU: 18838.1, 0.00258716/step Wall: 18838.1, 0.00258716/step, 2.04529 hours remaining, 210.070312 MB of memory in use. ENERGY: 7154000 608.0901 1732.7239 1752.1691 113.0710 -212145.6888 17956.2024 0.0000 0.0000 34551.0427 -155432.3896 299.6446 -189983.4323 -155338.9465 299.2519 -197.2719 -160.0461 561281.3352 2.4293 2.5695 PRESSURE: 7155000 -6.74635 193.215 -58.1145 193.215 -8.2626 -68.8683 -58.1161 -68.8693 -184.54 GPRESSURE: 7155000 29.3158 237.453 -85.633 105.201 70.4573 -137.69 -36.8707 -122.437 -193.412 PRESSAVG: 7155000 9.4018 15.1873 -2.73161 15.1873 -33.8082 -4.82503 -2.73162 -4.82498 21.4613 GPRESSAVG: 7155000 9.50942 15.2455 -2.93953 14.9253 -33.9374 -5.01022 -2.59724 -5.41012 21.4019 TIMING: 7155000 CPU: 18840.7, 0.00257941/step Wall: 18840.7, 0.00257941/step, 2.03845 hours remaining, 210.070312 MB of memory in use. ENERGY: 7155000 558.9872 1733.2325 1733.7322 107.4660 -211977.9465 18187.3348 0.0000 0.0000 34492.3326 -155164.8612 299.1354 -189657.1938 -155063.3902 299.4407 -66.5162 -31.2129 564301.9149 -0.9817 -1.0087 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7155000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7155000 WRITING COORDINATES TO RESTART FILE AT STEP 7155000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7155000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7156000 293.919 12.7919 -124.265 12.7928 65.122 -70.2468 -124.264 -70.2464 105.605 GPRESSURE: 7156000 343.703 7.84089 -151.94 56.1538 127.753 -18.2743 -190.56 -52.1303 102.859 PRESSAVG: 7156000 17.4123 18.1306 0.406326 18.1306 -29.5135 15.7754 0.406346 15.7754 16.4238 GPRESSAVG: 7156000 17.5392 18.035 -0.111752 18.2176 -29.5917 15.7957 0.42323 15.6428 16.5795 TIMING: 7156000 CPU: 18843.3, 0.00262738/step Wall: 18843.3, 0.00262738/step, 2.07563 hours remaining, 210.195312 MB of memory in use. ENERGY: 7156000 558.0213 1798.3667 1706.0128 121.1226 -212282.3079 18393.5362 0.0000 0.0000 34591.8559 -155113.3923 299.9985 -189705.2482 -155024.5113 299.4202 154.8820 191.4380 561749.6257 1.4409 1.5090 LDB: ============= START OF LOAD BALANCING ============== 18847.3 LDB: ============== END OF LOAD BALANCING =============== 18847.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18847.3 LDB: ============= START OF LOAD BALANCING ============== 18847.5 LDB: Largest compute 5796 load 0.021027 is 17.6% of average load 0.119610 LDB: Average compute 0.001350 is 1.1% of average load 0.119610 LDB: TIME 18847.5 LOAD: AVG 0.11961 MAX 0.163996 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.816 MB LDB: TIME 18847.5 LOAD: AVG 0.11961 MAX 0.163996 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.957 MB LDB: TIME 18847.5 LOAD: AVG 0.11961 MAX 0.163996 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.957 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18847.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18847.5 PRESSURE: 7157000 -560.067 206.911 206.47 206.912 -58.89 -49.0502 206.47 -49.0509 227.807 GPRESSURE: 7157000 -468.231 164.154 177.647 199.73 -54.8054 -77.0835 205.943 -30.1275 229.598 PRESSAVG: 7157000 10.1183 28.2201 -1.14545 28.2201 19.8129 0.598771 -1.14542 0.598809 -26.0797 GPRESSAVG: 7157000 10.1874 28.4605 -0.547263 28.2325 20.1069 0.699464 -1.63365 0.517206 -26.1853 TIMING: 7157000 CPU: 18845.9, 0.00259272/step Wall: 18845.9, 0.00259272/step, 2.04753 hours remaining, 208.421875 MB of memory in use. ENERGY: 7157000 605.8175 1796.8225 1745.1616 103.0198 -211782.9332 17977.2882 0.0000 0.0000 34260.7866 -155294.0369 297.1273 -189554.8235 -155199.8405 299.2157 -130.3835 -97.8128 563974.7026 1.2838 1.3696 PRESSURE: 7158000 -137.898 -113.237 -1.28175 -113.235 20.7084 165.71 -1.28276 165.71 -101.719 GPRESSURE: 7158000 -123.912 -95.8885 -116.824 -106.664 23.2651 123.699 24.5583 69.7805 -23.3815 PRESSAVG: 7158000 -3.0803 -8.25335 28.2825 -8.2534 25.6284 -11.187 28.2825 -11.1871 5.40955 GPRESSAVG: 7158000 -3.19101 -8.70177 27.8137 -7.82564 25.4477 -11.3192 28.9465 -10.9204 5.72497 TIMING: 7158000 CPU: 18848.5, 0.00257164/step Wall: 18848.5, 0.00257164/step, 2.03017 hours remaining, 208.625000 MB of memory in use. ENERGY: 7158000 645.5450 1831.2416 1711.6123 102.5133 -212442.6272 18185.6879 0.0000 0.0000 34512.3649 -155453.6623 299.3091 -189966.0272 -155360.8658 299.5074 -72.9695 -41.3427 561266.2584 9.3192 9.3272 PRESSURE: 7159000 -23.9796 52.4716 86.2619 52.4709 115.177 10.1691 86.2619 10.1697 -271.406 GPRESSURE: 7159000 35.5042 116.018 -1.48116 85.1299 82.3338 -14.3282 55.4912 -16.8396 -197.231 PRESSAVG: 7159000 5.75183 -14.4679 5.34568 -14.4679 -5.88392 -9.01351 5.34568 -9.0135 -23.4491 GPRESSAVG: 7159000 5.92424 -14.097 5.82204 -14.8772 -5.89947 -8.77871 4.56867 -9.15872 -23.5635 TIMING: 7159000 CPU: 18851.1, 0.00257277/step Wall: 18851.1, 0.00257277/step, 2.03034 hours remaining, 208.625000 MB of memory in use. ENERGY: 7159000 582.7864 1815.0825 1716.9008 93.3674 -212429.2032 18274.9760 0.0000 0.0000 34244.3507 -155701.7394 296.9848 -189946.0902 -155605.9206 298.9379 -60.0695 -26.4643 560931.1234 -7.8604 -7.8462 PRESSURE: 7160000 -361.414 -61.2459 -78.9128 -61.2461 -331.15 -108.224 -78.9145 -108.223 -272.452 GPRESSURE: 7160000 -287.795 -75.0671 33.5266 -8.26678 -314.135 -71.0916 -147.886 -124.104 -258.29 PRESSAVG: 7160000 8.63742 -9.21916 15.13 -9.21917 -35.6037 11.3008 15.13 11.3008 25.4656 GPRESSAVG: 7160000 8.64682 -9.31579 15.1628 -9.32732 -35.6191 11.3369 15.5548 11.6561 25.4804 TIMING: 7160000 CPU: 18853.6, 0.00257158/step Wall: 18853.6, 0.00257158/step, 2.02869 hours remaining, 208.625000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7160000 607.3693 1839.3799 1697.2707 102.8688 -211837.3632 17643.7372 0.0000 0.0000 34337.8553 -155608.8820 297.7957 -189946.7373 -155512.0075 298.6017 -321.6718 -286.7398 560114.3627 -0.5002 -0.4973 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7160000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7160000 WRITING COORDINATES TO RESTART FILE AT STEP 7160000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7160000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 18857.8 LDB: ============== END OF LOAD BALANCING =============== 18857.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18857.8 LDB: ============= START OF LOAD BALANCING ============== 18858.1 LDB: Largest compute 5796 load 0.021010 is 17.6% of average load 0.119593 LDB: Average compute 0.001349 is 1.1% of average load 0.119593 LDB: TIME 18858.1 LOAD: AVG 0.119593 MAX 0.164946 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.156 MB LDB: TIME 18858.1 LOAD: AVG 0.119593 MAX 0.164946 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.359 MB LDB: TIME 18858.1 LOAD: AVG 0.119593 MAX 0.164946 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.359 MB LDB: ============== END OF LOAD BALANCING =============== 18858.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18858.1 PRESSURE: 7161000 -68.2037 -59.648 -188.232 -59.6472 208.7 215.36 -188.231 215.361 36.4625 GPRESSURE: 7161000 -47.2329 -117.821 -234.892 -36.1049 282.773 219.043 -117.469 196.23 36.1565 PRESSAVG: 7161000 -28.6826 -28.7708 -6.8174 -28.7707 28.2443 -5.15964 -6.81738 -5.15963 5.64764 GPRESSAVG: 7161000 -28.575 -28.7456 -7.13645 -28.8657 28.3815 -5.56576 -7.00578 -5.05577 5.55782 TIMING: 7161000 CPU: 18856.5, 0.00282886/step Wall: 18856.5, 0.00282886/step, 2.23087 hours remaining, 208.683594 MB of memory in use. ENERGY: 7161000 602.4502 1792.1210 1716.3155 104.3923 -212805.0317 18450.4439 0.0000 0.0000 34152.7112 -155986.5975 296.1900 -190139.3088 -155892.5394 298.2116 58.9861 90.5656 561403.3837 1.7365 1.7881 PRESSURE: 7162000 1.79973 8.38876 -84.8391 8.38842 98.216 61.7082 -84.8375 61.7083 -4.89073 GPRESSURE: 7162000 53.3181 -158.371 -85.4306 145.623 81.2448 42.5279 -154.537 85.0971 48.9975 PRESSAVG: 7162000 2.59013 22.105 12.7705 22.1051 -4.76726 10.4811 12.7706 10.4811 1.9724 GPRESSAVG: 7162000 2.37882 21.9937 13.0481 22.1809 -4.58282 11.0686 12.7486 9.8054 1.96974 TIMING: 7162000 CPU: 18859.1, 0.00257866/step Wall: 18859.1, 0.00257866/step, 2.03284 hours remaining, 208.921875 MB of memory in use. ENERGY: 7162000 619.8933 1765.5152 1713.1111 92.3769 -212870.2967 18427.0984 0.0000 0.0000 34322.0621 -155930.2395 297.6587 -190252.3017 -155837.2844 298.1824 31.7083 61.1868 561402.9055 -0.0682 -0.0781 PRESSURE: 7163000 38.2838 18.0246 -105.034 18.0247 -138.877 -36.9262 -105.033 -36.9266 302.295 GPRESSURE: 7163000 30.0764 18.4095 -47.4119 -60.0364 -64.1188 -18.8255 -114.609 -63.0578 336.787 PRESSAVG: 7163000 -47.4265 1.38413 -11.084 1.3841 4.66385 -11.6931 -11.084 -11.6931 47.3678 GPRESSAVG: 7163000 -47.2701 1.38157 -11.4365 1.11108 4.59062 -11.7279 -10.5315 -11.5857 47.2802 TIMING: 7163000 CPU: 18861.6, 0.00257325/step Wall: 18861.6, 0.00257325/step, 2.02786 hours remaining, 208.921875 MB of memory in use. ENERGY: 7163000 618.8357 1849.8596 1713.0709 104.6147 -212819.8611 18548.4785 0.0000 0.0000 34524.1561 -155460.8457 299.4114 -189985.0017 -155362.1897 298.5279 67.2337 100.9150 560794.2334 1.5351 1.5336 PRESSURE: 7164000 75.0559 25.7998 76.6712 25.8 141.086 -178.007 76.6725 -178.007 104.745 GPRESSURE: 7164000 95.6349 57.5158 30.3692 -4.92214 183.371 -241.283 177.278 -153.023 136.198 PRESSAVG: 7164000 -30.7682 -16.8704 -9.767 -16.8704 26.978 -53.6062 -9.76701 -53.6062 11.1371 GPRESSAVG: 7164000 -30.5623 -17.0806 -9.25538 -16.0871 27.0392 -54.0901 -10.0743 -52.976 11.3505 TIMING: 7164000 CPU: 18864.2, 0.00257608/step Wall: 18864.2, 0.00257608/step, 2.02938 hours remaining, 208.921875 MB of memory in use. ENERGY: 7164000 613.5405 1771.3440 1706.4819 94.4680 -212536.7835 18386.2677 0.0000 0.0000 34621.7747 -155342.9067 300.2580 -189964.6814 -155250.8250 298.9792 106.9624 138.4013 559339.5377 2.4490 2.6091 LDB: ============= START OF LOAD BALANCING ============== 18868.1 LDB: ============== END OF LOAD BALANCING =============== 18868.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18868.1 LDB: ============= START OF LOAD BALANCING ============== 18868.4 LDB: Largest compute 5796 load 0.020628 is 17.2% of average load 0.119603 LDB: Average compute 0.001354 is 1.1% of average load 0.119603 LDB: TIME 18868.4 LOAD: AVG 0.119603 MAX 0.166432 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.887 MB LDB: TIME 18868.4 LOAD: AVG 0.119603 MAX 0.166432 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.887 MB LDB: TIME 18868.4 LOAD: AVG 0.119603 MAX 0.166432 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.887 MB LDB: ============== END OF LOAD BALANCING =============== 18868.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18868.4 PRESSURE: 7165000 -13.9612 97.3824 249.877 97.3824 -60.0735 145.89 249.878 145.89 52.5216 GPRESSURE: 7165000 9.00019 5.43443 218.141 150.856 50.7325 102.46 248.532 121.698 20.9326 PRESSAVG: 7165000 -20.848 -12.8239 24.237 -12.8239 39.8779 -12.9278 24.237 -12.9278 -20.0801 GPRESSAVG: 7165000 -20.9191 -12.6009 24.0325 -13.0463 40.1611 -13.0614 24.3548 -12.8711 -20.2873 TIMING: 7165000 CPU: 18866.8, 0.00259079/step Wall: 18866.8, 0.00259079/step, 2.04024 hours remaining, 208.968750 MB of memory in use. ENERGY: 7165000 608.8831 1747.8407 1727.7730 103.5425 -212052.2798 18211.8950 0.0000 0.0000 34377.1221 -155275.2234 298.1362 -189652.3455 -155178.2623 298.6523 -7.1710 26.8884 562157.5612 -0.3500 -0.3484 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7165000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7165000 WRITING COORDINATES TO RESTART FILE AT STEP 7165000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7165000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7166000 35.4194 163.977 -69.1898 163.978 110.778 -186.901 -69.1888 -186.902 48.1935 GPRESSURE: 7166000 87.4598 100.894 -136.513 211.708 97.984 -196.554 -20.7915 -169.812 105.274 PRESSAVG: 7166000 -5.84187 7.0989 10.364 7.09888 15.624 -8.32038 10.364 -8.32037 -2.08041 GPRESSAVG: 7166000 -6.16075 6.8955 10.7133 7.01095 15.4944 -8.05274 9.79599 -8.96019 -1.63263 TIMING: 7166000 CPU: 18870.3, 0.00350727/step Wall: 18870.3, 0.00350727/step, 2.761 hours remaining, 209.371094 MB of memory in use. ENERGY: 7166000 611.6083 1822.4350 1711.2932 110.8922 -212560.9376 18444.6650 0.0000 0.0000 34538.0182 -155322.0257 299.5316 -189860.0439 -155219.9442 299.7897 64.7969 96.9060 562355.7663 2.5672 2.5670 PRESSURE: 7167000 -36.534 -0.53315 -85.3263 -0.531861 -67.1605 -36.674 -85.3255 -36.6737 -25.0904 GPRESSURE: 7167000 41.5755 13.9855 -64.2482 60.9052 -24.4547 -12.7816 -42.8395 -30.0212 -54.0751 PRESSAVG: 7167000 25.9271 3.47214 15.0523 3.47217 -17.5434 17.0961 15.0523 17.0961 11.3559 GPRESSAVG: 7167000 26.3106 3.63229 15.0204 3.39677 -17.5807 17.0051 15.5763 17.2783 11.3366 TIMING: 7167000 CPU: 18872.9, 0.00257021/step Wall: 18872.9, 0.00257021/step, 2.02261 hours remaining, 209.371094 MB of memory in use. ENERGY: 7167000 598.2205 1789.7232 1704.9420 106.3125 -211922.7130 18005.7520 0.0000 0.0000 34405.7546 -155312.0082 298.3845 -189717.7629 -155215.0585 299.4626 -42.9283 -12.3181 561604.3527 6.5799 6.6888 PRESSURE: 7168000 -220.793 -89.3063 -79.8538 -89.3067 69.4273 35.8575 -79.8535 35.8582 -35.307 GPRESSURE: 7168000 -192.722 -17.0508 -107.509 -179.341 157.043 33.8721 -50.0726 -14.5016 -34.0329 PRESSAVG: 7168000 36.3034 26.0771 -1.26816 26.0771 -9.48085 17.1314 -1.26814 17.1315 -19.9795 GPRESSAVG: 7168000 36.5072 25.9926 -1.25975 26.1852 -9.50674 17.2305 -1.43343 16.9717 -20.2311 TIMING: 7168000 CPU: 18875.4, 0.00257234/step Wall: 18875.4, 0.00257234/step, 2.02358 hours remaining, 209.414062 MB of memory in use. ENERGY: 7168000 607.0219 1768.8902 1723.6347 107.0648 -212080.0668 18126.6588 0.0000 0.0000 34576.4756 -155170.3209 299.8651 -189746.7965 -155075.8971 300.0353 -62.2242 -23.2372 561561.0994 2.2810 2.2565 LDB: ============= START OF LOAD BALANCING ============== 18879.4 LDB: ============== END OF LOAD BALANCING =============== 18879.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18879.4 LDB: ============= START OF LOAD BALANCING ============== 18879.6 LDB: Largest compute 5795 load 0.020878 is 17.5% of average load 0.119624 LDB: Average compute 0.001360 is 1.1% of average load 0.119624 LDB: TIME 18879.6 LOAD: AVG 0.119624 MAX 0.163735 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.504 MB LDB: TIME 18879.6 LOAD: AVG 0.119624 MAX 0.163735 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.504 MB LDB: TIME 18879.6 LOAD: AVG 0.119624 MAX 0.163735 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.504 MB LDB: ============== END OF LOAD BALANCING =============== 18879.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18879.6 PRESSURE: 7169000 264.412 -87.7293 -112.179 -87.7295 -21.8919 60.8695 -112.18 60.8695 116.339 GPRESSURE: 7169000 294.448 -144.294 -112.648 -75.6675 48.5336 137.181 -119.543 -51.1917 126.717 PRESSAVG: 7169000 -24.3353 8.65315 -10.4015 8.65312 37.0325 -6.53864 -10.4015 -6.53863 -11.1934 GPRESSAVG: 7169000 -24.2559 9.16508 -10.1453 8.46194 36.9183 -6.77527 -10.2716 -5.95646 -11.043 TIMING: 7169000 CPU: 18878, 0.00258723/step Wall: 18878, 0.00258723/step, 2.03457 hours remaining, 209.097656 MB of memory in use. ENERGY: 7169000 570.9915 1770.2063 1696.5788 104.4429 -212976.1148 18634.9158 0.0000 0.0000 34554.0184 -155644.9610 299.6704 -190198.9794 -155551.6853 298.9991 119.6198 156.5662 561109.4027 0.5013 0.5398 PRESSURE: 7170000 237.799 136.494 -57.4611 136.494 170.847 43.7705 -57.4604 43.7725 12.0748 GPRESSURE: 7170000 244.172 126.866 -149.835 145.067 202.418 -18.353 -73.0048 63.0108 73.6098 PRESSAVG: 7170000 -4.52355 17.5611 -34.4348 17.5611 7.12793 -1.08208 -34.4347 -1.08204 -2.20796 GPRESSAVG: 7170000 -4.68913 16.9109 -34.8694 18.0028 7.1993 -0.969103 -34.4823 -1.67345 -2.08797 TIMING: 7170000 CPU: 18880.6, 0.00257539/step Wall: 18880.6, 0.00257539/step, 2.02455 hours remaining, 209.300781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7170000 575.6287 1760.1785 1718.3575 95.6627 -213149.0583 18643.3307 0.0000 0.0000 34354.4787 -156001.4215 297.9399 -190355.9002 -155905.5976 298.0946 140.2404 173.4000 559670.5875 0.1321 0.1407 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7170000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7170000 WRITING COORDINATES TO RESTART FILE AT STEP 7170000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7170000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7171000 -278.421 58.7889 -91.2322 58.789 -71.6056 143.179 -91.2321 143.179 -254.981 GPRESSURE: 7171000 -199.289 36.6542 -100.024 80.6432 -76.8172 141.115 -96.8475 75.3921 -220.693 PRESSAVG: 7171000 18.4781 20.0642 -22.3081 20.0641 -13.704 -26.3361 -22.3081 -26.3361 14.1352 GPRESSAVG: 7171000 18.2817 20.6108 -22.035 19.7903 -13.7622 -26.4525 -22.3834 -25.9396 14.4487 TIMING: 7171000 CPU: 18883.2, 0.00262335/step Wall: 18883.2, 0.00262335/step, 2.06152 hours remaining, 209.425781 MB of memory in use. ENERGY: 7171000 619.4568 1808.6789 1701.2030 103.9140 -212203.9188 17922.3575 0.0000 0.0000 34713.7785 -155334.5301 301.0559 -190048.3086 -155239.2872 298.6055 -201.6692 -165.5999 562223.8800 6.3031 6.3227 PRESSURE: 7172000 41.5289 -67.1095 -152.301 -67.1099 122.766 47.1261 -152.302 47.127 89.3028 GPRESSURE: 7172000 123.356 -36.9336 -92.346 -189.444 116.03 -27.0276 -138.514 56.6834 127.684 PRESSAVG: 7172000 -13.4209 -16.4268 -22.9289 -16.4267 -0.777645 3.69379 -22.9289 3.69375 34.2684 GPRESSAVG: 7172000 -13.3113 -16.5743 -22.6539 -16.6184 -0.766246 3.78928 -22.8928 3.42952 33.9844 TIMING: 7172000 CPU: 18885.8, 0.00257912/step Wall: 18885.8, 0.00257912/step, 2.02604 hours remaining, 209.425781 MB of memory in use. ENERGY: 7172000 555.8904 1808.8250 1742.3722 106.5539 -212401.4847 18359.0504 0.0000 0.0000 34484.6501 -155344.1426 299.0688 -189828.7926 -155251.7359 299.5479 84.5326 122.3565 562965.7317 6.6899 6.6356 LDB: ============= START OF LOAD BALANCING ============== 18889.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 18889.7 LDB: =============== DONE WITH MIGRATION ================ 18889.7 LDB: ============= START OF LOAD BALANCING ============== 18890 LDB: Largest compute 5795 load 0.021382 is 17.9% of average load 0.119657 LDB: Average compute 0.001348 is 1.1% of average load 0.119657 LDB: TIME 18890 LOAD: AVG 0.119657 MAX 0.167574 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.398 MB LDB: TIME 18890 LOAD: AVG 0.119657 MAX 0.167574 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.477 MB LDB: TIME 18890 LOAD: AVG 0.119657 MAX 0.167574 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.477 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18890 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18890 PRESSURE: 7173000 -123.581 41.3111 156.58 41.3115 193.097 30.826 156.581 30.8273 68.6021 GPRESSURE: 7173000 -67.412 84.4567 171.305 38.8058 220.257 -7.17115 124.403 -0.569992 93.3589 PRESSAVG: 7173000 1.32439 -5.19485 -17.8807 -5.19485 14.2804 -12.0926 -17.8807 -12.0926 -9.11274 GPRESSAVG: 7173000 1.53738 -5.30588 -18.2433 -5.08942 14.5032 -11.8479 -17.8999 -12.2877 -9.39074 TIMING: 7173000 CPU: 18888.4, 0.00258859/step Wall: 18888.4, 0.00258859/step, 2.03276 hours remaining, 207.250000 MB of memory in use. ENERGY: 7173000 592.9380 1797.5287 1714.0651 103.9215 -212581.2643 18419.1900 0.0000 0.0000 34544.7369 -155408.8840 299.5899 -189953.6209 -155315.1954 299.3072 46.0395 82.0681 562187.5884 2.1640 2.2166 PRESSURE: 7174000 -0.375104 -49.4136 -55.5953 -49.4136 -355.563 -94.1418 -55.5952 -94.1426 -133.575 GPRESSURE: 7174000 9.39767 -46.2355 -46.5514 -85.9835 -307.466 -94.3 -104.604 -111.455 -73.5651 PRESSAVG: 7174000 -10.4318 -19.6832 -6.76219 -19.6832 41.0444 -14.0536 -6.76224 -14.0536 -23.0876 GPRESSAVG: 7174000 -10.4438 -19.6043 -6.9642 -19.3686 40.9488 -14.3553 -7.03026 -14.1547 -22.7695 TIMING: 7174000 CPU: 18891, 0.0025804/step Wall: 18891, 0.0025804/step, 2.02562 hours remaining, 207.250000 MB of memory in use. ENERGY: 7174000 614.4345 1819.8972 1678.5591 100.0920 -212184.7087 18115.6368 0.0000 0.0000 34298.4333 -155557.6560 297.4538 -189856.0893 -155461.3458 298.4463 -163.1712 -123.8779 561036.7686 2.5083 2.5785 PRESSURE: 7175000 8.33774 194.366 -199.78 194.367 -48.8629 -31.6518 -199.78 -31.6523 9.66527 GPRESSURE: 7175000 63.4159 187.28 -159.198 174.248 -17.4916 16.0444 -263.577 28.1995 16.4184 PRESSAVG: 7175000 0.163203 3.94131 -25.0361 3.94129 -12.7012 27.516 -25.0361 27.5159 9.51179 GPRESSAVG: 7175000 0.376037 3.80995 -24.751 3.95767 -12.7213 28.1896 -25.0781 27.2513 9.51308 TIMING: 7175000 CPU: 18893.6, 0.00257799/step Wall: 18893.6, 0.00257799/step, 2.023 hours remaining, 207.250000 MB of memory in use. ENERGY: 7175000 610.3113 1742.3451 1718.8596 108.6512 -212668.0018 18320.6294 0.0000 0.0000 34570.4772 -155596.7280 299.8131 -190167.2052 -155499.9941 299.0003 -10.2866 20.7809 561407.0361 -1.0087 -0.9440 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7175000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7175000 WRITING COORDINATES TO RESTART FILE AT STEP 7175000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7175000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7176000 -108.649 6.2377 61.5788 6.23842 7.61084 67.6751 61.5779 67.6738 -59.4525 GPRESSURE: 7176000 -5.56774 83.725 191.146 50.7248 12.3943 88.4199 -3.56605 111.567 -70.9967 PRESSAVG: 7176000 11.361 12.226 -28.1999 12.226 -7.92913 -0.814045 -28.1999 -0.814059 12.5235 GPRESSAVG: 7176000 11.4329 12.4067 -28.3506 12.1305 -7.77325 -1.08064 -27.8759 -0.690015 12.3221 TIMING: 7176000 CPU: 18896.3, 0.00276302/step Wall: 18896.3, 0.00276302/step, 2.16744 hours remaining, 207.527344 MB of memory in use. ENERGY: 7176000 636.4127 1808.9351 1712.2964 100.4622 -212507.8261 18325.0891 0.0000 0.0000 34236.4792 -155688.1513 296.9165 -189924.6305 -155596.2817 298.4450 -53.4968 -21.3901 560809.9879 5.3185 5.3273 LDB: ============= START OF LOAD BALANCING ============== 18900.2 LDB: ============== END OF LOAD BALANCING =============== 18900.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18900.2 LDB: ============= START OF LOAD BALANCING ============== 18900.5 LDB: Largest compute 5796 load 0.021023 is 17.6% of average load 0.119634 LDB: Average compute 0.001346 is 1.1% of average load 0.119634 LDB: TIME 18900.5 LOAD: AVG 0.119634 MAX 0.169307 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.434 MB LDB: TIME 18900.5 LOAD: AVG 0.119634 MAX 0.169307 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.434 MB LDB: TIME 18900.5 LOAD: AVG 0.119634 MAX 0.169307 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.434 MB LDB: ============== END OF LOAD BALANCING =============== 18900.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18900.5 PRESSURE: 7177000 29.2131 28.1388 16.5308 28.1389 210.59 2.92149 16.5306 2.91977 199.134 GPRESSURE: 7177000 108.538 -9.15232 2.14891 29.2983 192.907 -2.48455 51.1524 88.6653 248.881 PRESSAVG: 7177000 -36.0515 12.175 9.24815 12.1751 8.89537 -6.83265 9.24815 -6.83266 37.5324 GPRESSAVG: 7177000 -36.0156 11.9521 9.32093 11.998 8.83732 -6.84678 8.87991 -6.85888 37.3534 TIMING: 7177000 CPU: 18898.9, 0.00258725/step Wall: 18898.9, 0.00258725/step, 2.02884 hours remaining, 208.769531 MB of memory in use. ENERGY: 7177000 593.8459 1745.8056 1718.9318 100.6639 -212338.2135 18476.0891 0.0000 0.0000 34401.6568 -155301.2205 298.3490 -189702.8773 -155208.7306 299.5018 146.3123 183.4418 561345.8865 3.4587 3.3917 PRESSURE: 7178000 -111.717 0.785996 -121.008 0.785914 -267.557 -136.197 -121.008 -136.195 -78.8977 GPRESSURE: 7178000 -48.8366 22.0722 -106.622 20.2923 -216.215 -72.7088 -210.327 -88.614 -90.7031 PRESSAVG: 7178000 -4.55412 2.83123 -24.4859 2.83124 -16.9986 -14.8109 -24.4859 -14.8109 0.917546 GPRESSAVG: 7178000 -4.77031 2.58356 -24.5521 2.98879 -16.9615 -15.1698 -24.3849 -14.6975 1.0091 TIMING: 7178000 CPU: 18901.5, 0.00258254/step Wall: 18901.5, 0.00258254/step, 2.02443 hours remaining, 208.972656 MB of memory in use. ENERGY: 7178000 596.4544 1794.2498 1709.1133 89.9116 -211799.9808 17869.8196 0.0000 0.0000 34313.6677 -155426.7645 297.5859 -189740.4322 -155330.5825 299.4530 -152.7240 -118.5848 562053.9167 -6.8784 -6.9076 PRESSURE: 7179000 -9.87247 -55.7179 107.344 -55.7178 40.2393 -13.2601 107.344 -13.2603 99.5553 GPRESSURE: 7179000 33.7727 -55.1466 133.412 -70.5577 103.587 -18.5086 41.7165 -8.98004 103.925 PRESSAVG: 7179000 -2.3163 23.3454 14.5828 23.3453 -34.0044 28.012 14.5828 28.012 50.6092 GPRESSAVG: 7179000 -1.96779 23.3863 14.6619 23.1759 -34.1963 28.2824 14.6243 27.7318 50.489 TIMING: 7179000 CPU: 18904.1, 0.00257691/step Wall: 18904.1, 0.00257691/step, 2.01929 hours remaining, 208.972656 MB of memory in use. ENERGY: 7179000 590.1060 1814.3168 1711.2251 105.1743 -212035.3706 18065.6843 0.0000 0.0000 34493.5059 -155255.3581 299.1456 -189748.8640 -155159.5847 299.0270 43.3074 80.4283 560760.9813 4.7628 4.7750 PRESSURE: 7180000 118.446 -96.2645 -46.083 -96.2635 92.6505 153.953 -46.0815 153.952 -105.425 GPRESSURE: 7180000 99.0912 -79.5544 37.6385 -137.761 132.825 138.818 -118.327 225.244 -27.3018 PRESSAVG: 7180000 12.8852 -10.8315 -5.36439 -10.8315 -9.70229 -6.57707 -5.36441 -6.57708 -22.1212 GPRESSAVG: 7180000 12.4801 -11.1137 -5.50038 -10.664 -9.75354 -6.29551 -5.65279 -6.8569 -21.9144 TIMING: 7180000 CPU: 18906.7, 0.00259002/step Wall: 18906.7, 0.00259002/step, 2.02885 hours remaining, 208.972656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7180000 590.6925 1792.2737 1700.0425 98.6570 -212546.5650 18430.3314 0.0000 0.0000 34432.2428 -155502.3251 298.6143 -189934.5678 -155416.0893 299.0135 35.2238 68.2049 562314.2389 -6.3128 -6.3959 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7180000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7180000 WRITING COORDINATES TO RESTART FILE AT STEP 7180000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7180000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 18910.7 LDB: ============== END OF LOAD BALANCING =============== 18910.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18910.7 LDB: ============= START OF LOAD BALANCING ============== 18910.9 LDB: Largest compute 5795 load 0.021873 is 18.3% of average load 0.119610 LDB: Average compute 0.001346 is 1.1% of average load 0.119610 LDB: TIME 18910.9 LOAD: AVG 0.11961 MAX 0.168009 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.633 MB LDB: TIME 18911 LOAD: AVG 0.11961 MAX 0.168009 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.836 MB LDB: TIME 18911 LOAD: AVG 0.11961 MAX 0.168009 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.836 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18911 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18911 PRESSURE: 7181000 157.251 42.9364 -52.0937 42.9364 -112.871 -97.558 -52.0938 -97.5583 243.695 GPRESSURE: 7181000 179.908 -28.3594 -47.0056 39.6512 -60.8914 -147.956 -59.9182 -72.8146 270.41 PRESSAVG: 7181000 1.84996 -28.7885 -2.69612 -28.7885 4.96632 -3.7911 -2.69612 -3.7911 -18.0945 GPRESSAVG: 7181000 2.1394 -28.8485 -2.83896 -28.4998 5.00914 -4.74068 -2.36152 -3.13792 -18.4656 TIMING: 7181000 CPU: 18909.4, 0.0027087/step Wall: 18909.4, 0.0027087/step, 2.12106 hours remaining, 207.066406 MB of memory in use. ENERGY: 7181000 583.6860 1754.6361 1703.4900 105.7345 -212552.4821 18549.0728 0.0000 0.0000 34499.4771 -155356.3855 299.1974 -189855.8627 -155257.1576 299.3142 96.0250 129.8090 562641.5217 -3.7594 -3.7724 PRESSURE: 7182000 -14.7851 187.288 -85.4001 187.287 -180.167 -0.530383 -85.4003 -0.529749 68.0188 GPRESSURE: 7182000 19.8556 186.291 -36.5001 213.244 -102.022 -19.6617 -94.8512 17.8863 73.8178 PRESSAVG: 7182000 -3.52968 -31.6721 20.4788 -31.6721 8.09985 24.9106 20.4787 24.9106 5.87685 GPRESSAVG: 7182000 -3.62831 -31.3931 20.4887 -31.7904 8.2373 24.7403 20.3066 25.3201 5.73218 TIMING: 7182000 CPU: 18912, 0.00259054/step Wall: 18912, 0.00259054/step, 2.02782 hours remaining, 207.066406 MB of memory in use. ENERGY: 7182000 584.6664 1726.2129 1708.3836 96.5995 -212362.4996 18337.0462 0.0000 0.0000 34508.0101 -155401.5809 299.2714 -189909.5910 -155300.4710 299.4934 -42.3110 -2.7828 561772.4506 3.4823 3.4471 PRESSURE: 7183000 -186.971 -173.18 48.3604 -173.179 -39.8669 9.62936 48.3598 9.62951 -212.241 GPRESSURE: 7183000 -120.551 -204.342 27.8946 -136.705 -30.7991 -35.0297 40.6915 111.945 -182.383 PRESSAVG: 7183000 -7.52463 7.97527 -8.76501 7.97528 27.6766 -10.8504 -8.76503 -10.8504 -0.370636 GPRESSAVG: 7183000 -7.6611 7.5523 -8.84261 8.06072 27.6442 -10.3436 -8.46945 -11.0706 -0.251606 TIMING: 7183000 CPU: 18914.5, 0.00258607/step Wall: 18914.5, 0.00258607/step, 2.0236 hours remaining, 207.066406 MB of memory in use. ENERGY: 7183000 618.3612 1714.0444 1735.3184 106.0255 -212398.3869 18195.5347 0.0000 0.0000 34325.9636 -155703.1391 297.6926 -190029.1027 -155605.9395 298.7109 -146.3598 -111.2445 562229.7205 6.5938 6.5772 PRESSURE: 7184000 -59.7776 -63.0217 10.3183 -63.0219 -54.2828 47.1387 10.3186 47.1396 -115.518 GPRESSURE: 7184000 -24.2437 -154.809 -64.9933 -34.619 -12.8651 88.4036 55.6524 -9.6563 -80.6666 PRESSAVG: 7184000 -42.3124 -13.8254 7.94196 -13.8253 31.9888 -16.2166 7.94197 -16.2166 22.4796 GPRESSAVG: 7184000 -41.9808 -13.5353 8.49854 -13.7749 31.7381 -15.8076 8.01198 -16.5649 22.4927 TIMING: 7184000 CPU: 18917.1, 0.00257845/step Wall: 18917.1, 0.00257845/step, 2.01692 hours remaining, 207.066406 MB of memory in use. ENERGY: 7184000 630.4576 1803.4596 1701.0425 109.8844 -212494.7575 18253.9962 0.0000 0.0000 34408.5176 -155587.3997 298.4085 -189995.9173 -155501.6851 298.5992 -76.5261 -39.2584 562643.2407 4.0520 4.0833 LDB: ============= START OF LOAD BALANCING ============== 18921 LDB: ============== END OF LOAD BALANCING =============== 18921 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18921 LDB: ============= START OF LOAD BALANCING ============== 18921.3 LDB: Largest compute 5795 load 0.022188 is 18.6% of average load 0.119609 LDB: Average compute 0.001342 is 1.1% of average load 0.119609 LDB: TIME 18921.3 LOAD: AVG 0.119609 MAX 0.167807 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.328 MB LDB: TIME 18921.3 LOAD: AVG 0.119609 MAX 0.167807 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.402 MB LDB: TIME 18921.3 LOAD: AVG 0.119609 MAX 0.167807 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.402 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18921.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18921.3 PRESSURE: 7185000 -255.501 44.6983 -123.529 44.6979 -60.7052 -153.329 -123.53 -153.329 -57.6422 GPRESSURE: 7185000 -199.338 77.8617 -161.979 13.7473 -64.7311 -106.868 -95.4079 -186.465 -20.3176 PRESSAVG: 7185000 0.860578 -13.4656 11.1619 -13.4656 -22.4095 16.7857 11.1618 16.7857 27.5684 GPRESSAVG: 7185000 0.513127 -13.1415 11.0584 -13.6325 -22.1245 16.2109 11.4842 17.2217 27.4162 TIMING: 7185000 CPU: 18919.7, 0.0026057/step Wall: 18919.7, 0.0026057/step, 2.03752 hours remaining, 207.613281 MB of memory in use. ENERGY: 7185000 590.8288 1806.9252 1691.2587 103.7064 -212266.1107 18263.7271 0.0000 0.0000 34535.5600 -155274.1044 299.5103 -189809.6644 -155174.3542 299.1363 -124.6162 -94.7957 563475.3251 2.0065 1.9349 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7185000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7185000 WRITING COORDINATES TO RESTART FILE AT STEP 7185000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7185000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7186000 20.3823 -185.085 103.418 -185.086 196.602 -47.7784 103.417 -47.7788 82.4862 GPRESSURE: 7186000 106.308 -114.943 187.086 -201.83 193.05 -92.6566 9.10669 24.3683 103.653 PRESSAVG: 7186000 -26.7949 -4.1914 22.5329 -4.19136 28.4468 0.36955 22.5329 0.369568 -5.75778 GPRESSAVG: 7186000 -26.7572 -3.75247 22.6778 -4.13479 28.2697 0.324435 22.5229 0.117581 -5.52413 TIMING: 7186000 CPU: 18922.3, 0.0026035/step Wall: 18922.3, 0.0026035/step, 2.03507 hours remaining, 207.941406 MB of memory in use. ENERGY: 7186000 613.9111 1808.3222 1731.2522 100.1872 -212741.8463 18722.5935 0.0000 0.0000 34552.2835 -155213.2967 299.6553 -189765.5802 -155118.3589 299.7920 99.8235 134.3372 563481.0512 -1.3686 -1.3372 PRESSURE: 7187000 -17.3435 14.771 91.7023 14.771 3.28578 31.73 91.7028 31.73 246.35 GPRESSURE: 7187000 68.8613 58.1463 100.598 15.2306 -4.67352 39.7217 103.55 -55.3109 270.342 PRESSAVG: 7187000 8.74758 -32.7414 -4.8132 -32.7414 -3.94297 -28.943 -4.81318 -28.943 11.0469 GPRESSAVG: 7187000 8.57015 -33.1041 -4.87774 -32.3302 -3.80323 -28.5172 -4.664 -28.7082 10.9588 TIMING: 7187000 CPU: 18924.9, 0.00258126/step Wall: 18924.9, 0.00258126/step, 2.01697 hours remaining, 207.941406 MB of memory in use. ENERGY: 7187000 578.0039 1791.9891 1735.2735 105.8534 -212137.0667 18264.1810 0.0000 0.0000 34567.2528 -155094.5131 299.7851 -189661.7658 -154997.5808 300.2480 77.4309 111.5099 562106.3983 5.2838 5.2419 PRESSURE: 7188000 23.911 -30.631 -49.8851 -30.631 -27.8341 25.9246 -49.8846 25.9241 82.3074 GPRESSURE: 7188000 36.0123 -80.7847 -66.6166 -82.9275 2.60564 59.0807 -93.2584 4.34389 137.036 PRESSAVG: 7188000 -0.494604 -22.2217 -12.6454 -22.2217 -11.8214 -26.3865 -12.6454 -26.3865 17.0238 GPRESSAVG: 7188000 -0.499319 -22.5875 -12.7632 -22.337 -11.7727 -26.604 -12.7191 -26.5308 17.0337 TIMING: 7188000 CPU: 18927.5, 0.00258011/step Wall: 18927.5, 0.00258011/step, 2.01535 hours remaining, 207.941406 MB of memory in use. ENERGY: 7188000 556.0630 1783.2388 1714.6945 111.2788 -212765.7607 18495.0312 0.0000 0.0000 34692.6849 -155412.7695 300.8730 -190105.4544 -155315.3634 299.3043 26.1281 58.5512 562384.5633 1.5693 1.5873 LDB: ============= START OF LOAD BALANCING ============== 18931.4 LDB: ============== END OF LOAD BALANCING =============== 18931.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18931.4 LDB: ============= START OF LOAD BALANCING ============== 18931.7 LDB: Largest compute 5796 load 0.021638 is 18.1% of average load 0.119593 LDB: Average compute 0.001344 is 1.1% of average load 0.119593 LDB: TIME 18931.7 LOAD: AVG 0.119593 MAX 0.167117 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.223 MB LDB: TIME 18931.7 LOAD: AVG 0.119593 MAX 0.167117 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.426 MB LDB: TIME 18931.7 LOAD: AVG 0.119593 MAX 0.167117 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.426 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18931.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18931.7 PRESSURE: 7189000 29.4416 22.3029 -38.6163 22.3037 -189.321 38.1169 -38.6163 38.1166 40.1736 GPRESSURE: 7189000 59.8221 -26.1338 -104.695 73.9873 -147.694 -42.2321 -52.5743 94.9345 58.7989 PRESSAVG: 7189000 -3.29893 10.321 -53.4043 10.321 -16.5775 0.423148 -53.4043 0.423186 6.10604 GPRESSAVG: 7189000 -3.23121 10.728 -53.6121 10.3863 -16.7687 0.708101 -53.2217 0.323396 6.48948 TIMING: 7189000 CPU: 18930.1, 0.00260723/step Wall: 18930.1, 0.00260723/step, 2.03581 hours remaining, 210.117188 MB of memory in use. ENERGY: 7189000 606.5999 1805.5769 1685.6832 107.4329 -212345.3303 18262.9962 0.0000 0.0000 34580.7420 -155296.2992 299.9021 -189877.0412 -155200.4975 299.3158 -39.9020 -9.6909 562476.1363 -4.5901 -4.5035 PRESSURE: 7190000 -311.277 148.433 -57.7558 148.433 -121.507 138.432 -57.7548 138.431 -64.891 GPRESSURE: 7190000 -306.318 220.027 -105.21 48.8979 -154.153 136.038 -56.2178 162.831 60.416 PRESSAVG: 7190000 14.0137 -0.816541 13.515 -0.81649 -18.4621 32.3173 13.515 32.3173 -3.56025 GPRESSAVG: 7190000 13.9584 -1.0431 13.8826 -1.13915 -18.5131 32.0137 13.492 32.6267 -3.49674 TIMING: 7190000 CPU: 18932.7, 0.00259911/step Wall: 18932.7, 0.00259911/step, 2.02875 hours remaining, 210.320312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7190000 613.1257 1759.4676 1703.7032 102.1034 -211866.6262 18051.0820 0.0000 0.0000 34221.6142 -155415.5301 296.7876 -189637.1443 -155325.8486 298.8051 -165.8917 -133.3516 563680.2992 -2.6696 -2.6838 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7190000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7190000 WRITING COORDINATES TO RESTART FILE AT STEP 7190000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7190000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7191000 0.0151834 82.0848 -23.8781 82.085 -264.163 -8.04069 -23.8785 -8.04063 165.034 GPRESSURE: 7191000 8.46499 199.022 -45.7505 5.87657 -197.443 -77.9962 55.2202 -2.43819 189.356 PRESSAVG: 7191000 26.9475 8.35253 -5.31632 8.35253 -8.20318 5.74214 -5.31631 5.74215 -34.6085 GPRESSAVG: 7191000 26.9377 8.10912 -5.10769 8.39865 -8.05915 5.61436 -5.34776 5.72206 -34.9044 TIMING: 7191000 CPU: 18935.6, 0.00286165/step Wall: 18935.6, 0.00286165/step, 2.23288 hours remaining, 210.320312 MB of memory in use. ENERGY: 7191000 593.4062 1785.3354 1704.6308 114.0484 -212038.7731 18259.7323 0.0000 0.0000 34420.5995 -155161.0206 298.5133 -189581.6201 -155067.7130 298.9564 -33.0380 0.1259 562500.1725 -5.2881 -5.3419 PRESSURE: 7192000 -152.588 -123.693 -84.5738 -123.692 -197.625 84.6501 -84.5727 84.6505 48.1968 GPRESSURE: 7192000 -132.804 -152.951 -123.647 -101.517 -132.234 41.4413 -66.4512 107.464 66.372 PRESSAVG: 7192000 2.73663 6.40951 -7.42531 6.40951 4.89801 -30.657 -7.42535 -30.6569 16.535 GPRESSAVG: 7192000 2.99771 6.61515 -7.45514 6.3305 4.94694 -30.199 -7.31002 -30.8759 16.3945 TIMING: 7192000 CPU: 18938.1, 0.0025898/step Wall: 18938.1, 0.0025898/step, 2.02004 hours remaining, 210.320312 MB of memory in use. ENERGY: 7192000 629.4077 1772.3901 1690.8796 92.3206 -212172.7462 18175.4716 0.0000 0.0000 34471.7443 -155340.5323 298.9568 -189812.2766 -155246.5437 299.6551 -100.6719 -66.2219 561937.7033 8.0565 8.1131 LDB: ============= START OF LOAD BALANCING ============== 18942.1 LDB: ============== END OF LOAD BALANCING =============== 18942.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18942.1 LDB: ============= START OF LOAD BALANCING ============== 18942.3 LDB: Largest compute 5796 load 0.020869 is 17.4% of average load 0.119711 LDB: Average compute 0.001335 is 1.1% of average load 0.119711 LDB: TIME 18942.3 LOAD: AVG 0.119711 MAX 0.169086 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.453 MB LDB: TIME 18942.3 LOAD: AVG 0.119711 MAX 0.169086 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.453 MB LDB: TIME 18942.3 LOAD: AVG 0.119711 MAX 0.169086 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.453 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18942.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18942.3 PRESSURE: 7193000 -211.822 132.348 -19.9094 132.348 102.19 142.758 -19.9095 142.758 -222.915 GPRESSURE: 7193000 -133.743 95.27 6.79217 126.969 62.3232 207.214 -39.7731 46.6389 -152.115 PRESSAVG: 7193000 12.5934 -1.80811 20.2403 -1.80811 1.45887 -4.65378 20.2403 -4.65376 1.30961 GPRESSAVG: 7193000 12.3181 -2.54322 19.9711 -1.43469 1.55404 -4.88142 20.7672 -4.5332 1.61874 TIMING: 7193000 CPU: 18940.7, 0.00259057/step Wall: 18940.7, 0.00259057/step, 2.01993 hours remaining, 209.214844 MB of memory in use. ENERGY: 7193000 604.2763 1735.4973 1712.7908 107.0964 -212016.8301 17951.1297 0.0000 0.0000 34715.3006 -155190.7391 301.0691 -189906.0397 -155095.6975 299.3207 -110.8491 -74.5117 561610.7023 5.1206 5.1636 PRESSURE: 7194000 96.3858 24.638 -74.5802 24.6378 130.507 -44.4834 -74.5803 -44.485 -59.2774 GPRESSURE: 7194000 140.358 15.9071 -105.452 8.40281 163.585 -2.29754 8.21191 -119.293 -34.4315 PRESSAVG: 7194000 27.7217 7.66693 -17.6463 7.66694 -0.878137 18.6542 -17.6464 18.6541 -6.11169 GPRESSAVG: 7194000 27.6107 7.99303 -17.4203 7.63007 -0.994158 18.8642 -17.9164 18.7306 -6.05721 TIMING: 7194000 CPU: 18943.3, 0.0025844/step Wall: 18943.3, 0.00258439/step, 2.01439 hours remaining, 209.417969 MB of memory in use. ENERGY: 7194000 577.3514 1789.7986 1719.4532 111.7648 -212058.5265 18218.5501 0.0000 0.0000 34811.7242 -154829.8841 301.9053 -189641.6083 -154734.9882 300.9959 55.8719 89.8370 562863.9076 6.9106 6.8531 PRESSURE: 7195000 -190.821 26.8513 38.2787 26.8519 -218.229 -118.692 38.2785 -118.692 291.224 GPRESSURE: 7195000 -132.537 114.755 29.566 -29.585 -132.171 -54.2161 81.4366 -150.747 255.993 PRESSAVG: 7195000 2.92992 23.8349 4.72479 23.8349 8.23413 -8.71118 4.72479 -8.71117 -4.25837 GPRESSAVG: 7195000 3.16551 24.0611 4.76925 23.0969 8.3441 -8.56374 4.41054 -9.2167 -4.60472 TIMING: 7195000 CPU: 18945.9, 0.00258163/step Wall: 18945.9, 0.00258163/step, 2.01152 hours remaining, 209.417969 MB of memory in use. ENERGY: 7195000 645.8300 1802.8937 1699.4200 103.8632 -212020.8118 18223.2777 0.0000 0.0000 34568.7127 -154976.8145 299.7978 -189545.5272 -154884.3367 300.8426 -39.2754 -2.9050 562832.1656 2.3019 2.3016 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7195000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7195000 WRITING COORDINATES TO RESTART FILE AT STEP 7195000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7195000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7196000 -43.8415 15.1621 35.5653 15.1614 -285.034 61.1216 35.566 61.1206 -269.411 GPRESSURE: 7196000 -84.2183 91.2179 28.6879 -0.0487192 -194.929 66.752 32.2699 31.2604 -220.688 PRESSAVG: 7196000 4.37163 5.35928 -3.68478 5.35929 -11.6141 21.2189 -3.68477 21.2189 2.30384 GPRESSAVG: 7196000 4.57972 5.61863 -3.93554 5.67861 -11.7194 21.195 -3.30897 21.5023 2.22506 TIMING: 7196000 CPU: 18948.5, 0.0026189/step Wall: 18948.5, 0.0026189/step, 2.03983 hours remaining, 209.417969 MB of memory in use. ENERGY: 7196000 598.5868 1797.9071 1700.1181 112.3582 -212019.0413 18040.1486 0.0000 0.0000 34287.0818 -155482.8406 297.3554 -189769.9224 -155386.2697 299.6824 -199.4289 -166.6117 565121.7872 -1.6462 -1.6382 LDB: ============= START OF LOAD BALANCING ============== 18952.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 18952.5 LDB: =============== DONE WITH MIGRATION ================ 18952.5 LDB: ============= START OF LOAD BALANCING ============== 18952.7 LDB: Largest compute 5796 load 0.020004 is 16.7% of average load 0.119669 LDB: Average compute 0.001341 is 1.1% of average load 0.119669 LDB: TIME 18952.7 LOAD: AVG 0.119669 MAX 0.171422 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.043 MB LDB: TIME 18952.7 LOAD: AVG 0.119669 MAX 0.171422 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.043 MB LDB: TIME 18952.7 LOAD: AVG 0.119669 MAX 0.171422 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.043 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18952.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18952.7 PRESSURE: 7197000 -19.2232 -16.4389 -37.4569 -16.4393 81.7341 53.4848 -37.4576 53.4856 -262.889 GPRESSURE: 7197000 61.7942 -28.0311 -22.5734 -25.9901 102.399 50.9498 -36.779 69.3621 -272.079 PRESSAVG: 7197000 -15.013 -2.93228 -21.1241 -2.93229 32.0406 39.2795 -21.1241 39.2795 -10.596 GPRESSAVG: 7197000 -15.2405 -3.54011 -20.9235 -3.1152 31.9204 39.1045 -21.7108 39.5913 -10.4411 TIMING: 7197000 CPU: 18951.1, 0.00260018/step Wall: 18951.1, 0.00260018/step, 2.02453 hours remaining, 208.839844 MB of memory in use. ENERGY: 7197000 568.2230 1678.0828 1696.1039 113.0075 -212457.7144 18170.5803 0.0000 0.0000 34693.5312 -155538.1858 300.8803 -190231.7169 -155438.7487 298.8031 -66.7926 -35.9622 561666.9840 2.1439 2.0796 PRESSURE: 7198000 168.62 -43.5537 -46.0347 -43.554 -156.26 -26.4309 -46.0335 -26.4302 -98.1075 GPRESSURE: 7198000 202.968 110.35 -108.761 -168.28 -136.902 -8.27501 -21.7753 -83.0458 -51.1659 PRESSAVG: 7198000 5.98071 -14.0977 -16.4703 -14.0977 -13.2475 10.4622 -16.4703 10.4622 11.1521 GPRESSAVG: 7198000 5.96008 -13.6868 -16.7115 -13.9898 -13.0669 10.5825 -15.9491 10.1207 10.7614 TIMING: 7198000 CPU: 18953.7, 0.00258196/step Wall: 18953.7, 0.00258196/step, 2.00963 hours remaining, 209.246094 MB of memory in use. ENERGY: 7198000 610.0017 1704.4357 1725.0173 89.9643 -212427.2772 18287.4761 0.0000 0.0000 34331.8053 -155678.5769 297.7432 -190010.3822 -155583.7822 298.4728 -28.5827 4.9668 561721.5610 1.2951 1.2182 PRESSURE: 7199000 -37.6146 169.529 145.719 169.53 -230.691 -92.4928 145.719 -92.4908 -168.046 GPRESSURE: 7199000 -47.3282 197.737 152.118 157.359 -190.428 -138.101 94.1474 -15.0246 -95.4854 PRESSAVG: 7199000 7.87434 2.35032 21.8952 2.35033 -7.74867 5.74675 21.8952 5.74676 10.6935 GPRESSAVG: 7199000 7.78556 2.04542 22.272 2.43921 -7.7384 5.32353 21.6706 6.18831 10.8332 TIMING: 7199000 CPU: 18956.3, 0.00259161/step Wall: 18956.3, 0.00259161/step, 2.01642 hours remaining, 209.246094 MB of memory in use. ENERGY: 7199000 604.7852 1805.8065 1694.7247 109.9424 -212325.8730 18032.3260 0.0000 0.0000 34459.5537 -155618.7344 298.8511 -190078.2881 -155526.8367 298.4662 -145.4506 -111.0806 560058.7309 3.6064 3.6268 PRESSURE: 7200000 33.109 -106.948 50.5568 -106.947 -24.2615 -21.7143 50.5554 -21.7137 -182.541 GPRESSURE: 7200000 40.955 -51.0011 45.2754 -118.364 22.8668 55.4587 11.4498 -19.8969 -127.095 PRESSAVG: 7200000 -10.5312 34.7729 2.49797 34.7729 -2.19699 25.1738 2.49794 25.1738 12.443 GPRESSAVG: 7200000 -10.4989 34.6433 2.14846 34.7627 -2.54928 25.3113 2.66858 24.7678 12.7988 TIMING: 7200000 CPU: 18958.9, 0.00257838/step Wall: 18958.9, 0.00257838/step, 2.0054 hours remaining, 209.246094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7200000 622.3238 1729.4943 1726.4484 114.1342 -212529.0279 18259.0824 0.0000 0.0000 34202.7701 -155874.7746 296.6242 -190077.5447 -155782.2469 298.3392 -57.8978 -21.0910 560900.5362 -0.0951 -0.0831 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7200000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7200000 WRITING COORDINATES TO RESTART FILE AT STEP 7200000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7200000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 18962.8 LDB: ============== END OF LOAD BALANCING =============== 18962.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18962.8 LDB: ============= START OF LOAD BALANCING ============== 18963.1 LDB: Largest compute 5796 load 0.020498 is 17.1% of average load 0.119682 LDB: Average compute 0.001346 is 1.1% of average load 0.119682 LDB: TIME 18963.1 LOAD: AVG 0.119682 MAX 0.165579 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.387 MB LDB: TIME 18963.1 LOAD: AVG 0.119682 MAX 0.165579 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.594 MB LDB: TIME 18963.1 LOAD: AVG 0.119682 MAX 0.165579 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.594 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18963.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18963.1 PRESSURE: 7201000 9.05855 -1.70568 39.2318 -1.70573 -90.1873 26.3558 39.232 26.3564 15.0276 GPRESSURE: 7201000 40.0005 -44.5304 28.3299 32.701 -40.253 -35.2357 78.3929 -36.9131 29.3987 PRESSAVG: 7201000 12.9318 20.8376 -3.28533 20.8376 -7.29306 2.47752 -3.28533 2.47757 -10.9348 GPRESSAVG: 7201000 13.0438 21.1951 -3.10263 20.7179 -7.20197 2.31589 -3.11715 2.85958 -11.1948 TIMING: 7201000 CPU: 18961.5, 0.00261178/step Wall: 18961.5, 0.00261178/step, 2.03066 hours remaining, 209.121094 MB of memory in use. ENERGY: 7201000 608.6317 1771.3565 1685.0617 96.0699 -212475.3330 18341.7681 0.0000 0.0000 34475.0242 -155497.4209 298.9853 -189972.4451 -155406.1900 298.2397 -22.0337 9.7154 563807.9219 -1.7654 -1.7843 PRESSURE: 7202000 143.101 2.68755 -91.0423 2.68794 -75.4376 18.62 -91.0414 18.6203 14.3774 GPRESSURE: 7202000 122.432 -72.358 -101.89 40.5161 -11.752 14.5274 -28.1476 -31.3138 74.453 PRESSAVG: 7202000 18.191 9.13983 -12.6144 9.13983 -29.9915 27.8913 -12.6145 27.8912 21.9904 GPRESSAVG: 7202000 18.3604 8.91722 -12.6831 8.86241 -30.1987 28.251 -12.5773 27.5917 21.9014 TIMING: 7202000 CPU: 18964.1, 0.0025783/step Wall: 18964.1, 0.0025783/step, 2.00391 hours remaining, 209.324219 MB of memory in use. ENERGY: 7202000 607.9781 1763.4236 1695.0311 100.0511 -212474.2989 18426.0842 0.0000 0.0000 34543.4001 -155338.3305 299.5783 -189881.7307 -155248.5995 299.2587 27.3468 61.7112 562544.7709 3.3966 3.3544 PRESSURE: 7203000 -142.917 -3.90903 -56.319 -3.90837 41.6646 -144.957 -56.3192 -144.959 -235.026 GPRESSURE: 7203000 -167.621 38.3416 -0.343615 -12.4461 99.5176 -147.335 -77.282 -122.969 -164.825 PRESSAVG: 7203000 26.9471 -10.8213 -29.8507 -10.8213 -40.3536 -23.932 -29.8508 -23.9319 17.0424 GPRESSAVG: 7203000 26.7556 -10.5221 -29.7578 -10.6436 -40.1099 -24.0793 -30.1864 -24.256 16.9147 TIMING: 7203000 CPU: 18966.6, 0.00257033/step Wall: 18966.6, 0.00257033/step, 1.997 hours remaining, 209.324219 MB of memory in use. ENERGY: 7203000 609.2030 1775.0786 1729.7699 102.2239 -211856.2950 17906.4805 0.0000 0.0000 34467.3629 -155266.1762 298.9188 -189733.5391 -155176.0868 299.2489 -112.0931 -77.6428 560343.6809 1.2120 1.1868 PRESSURE: 7204000 -232.068 47.7096 -79.0939 47.7097 -282.998 -109.146 -79.0941 -109.145 -203.188 GPRESSURE: 7204000 -233.771 39.4553 -68.9207 24.848 -242.334 -36.6008 44.0046 -80.7433 -138.228 PRESSAVG: 7204000 29.8363 -32.8154 0.356021 -32.8154 7.36032 -23.8099 0.356025 -23.8099 -31.4002 GPRESSAVG: 7204000 29.7606 -32.7424 0.688533 -32.8852 7.09371 -23.839 0.380969 -23.7167 -30.975 TIMING: 7204000 CPU: 18969.2, 0.00258737/step Wall: 18969.2, 0.00258737/step, 2.00953 hours remaining, 209.324219 MB of memory in use. ENERGY: 7204000 606.3972 1745.2710 1697.6209 99.6558 -211830.3030 17872.6813 0.0000 0.0000 34435.7087 -155372.9682 298.6443 -189808.6768 -155282.9551 299.2804 -239.4179 -204.7778 562844.9297 1.9321 1.9598 LDB: ============= START OF LOAD BALANCING ============== 18973.1 LDB: ============== END OF LOAD BALANCING =============== 18973.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18973.2 LDB: ============= START OF LOAD BALANCING ============== 18973.4 LDB: Largest compute 5796 load 0.021388 is 17.9% of average load 0.119648 LDB: Average compute 0.001348 is 1.1% of average load 0.119648 LDB: TIME 18973.4 LOAD: AVG 0.119648 MAX 0.165124 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.867 MB LDB: TIME 18973.4 LOAD: AVG 0.119648 MAX 0.165124 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.867 MB LDB: TIME 18973.4 LOAD: AVG 0.119648 MAX 0.165124 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.867 MB LDB: ============== END OF LOAD BALANCING =============== 18973.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18973.4 PRESSURE: 7205000 82.8293 -113.194 -63.7704 -113.194 -14.8253 -67.9646 -63.7708 -67.9646 29.1094 GPRESSURE: 7205000 59.5782 -167.639 7.74666 -101.842 19.2596 -51.341 -89.4306 -90.008 128.14 PRESSAVG: 7205000 19.6769 3.7048 17.2197 3.70479 -24.5844 -2.20501 17.2197 -2.20505 14.7269 GPRESSAVG: 7205000 19.8386 3.48246 17.2292 4.01997 -24.5956 -2.76946 17.6924 -1.90459 14.6264 TIMING: 7205000 CPU: 18971.8, 0.00259488/step Wall: 18971.8, 0.00259488/step, 2.01463 hours remaining, 208.328125 MB of memory in use. ENERGY: 7205000 593.5794 1823.8460 1677.7461 93.9484 -211986.0635 18178.0101 0.0000 0.0000 34612.3838 -155006.5497 300.1765 -189618.9335 -154907.1324 299.7222 32.3711 68.9928 562133.3732 3.2731 3.2898 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7205000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7205000 WRITING COORDINATES TO RESTART FILE AT STEP 7205000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7205000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7206000 -5.12133 -48.5853 -93.1333 -48.5851 87.8713 86.7407 -93.1337 86.7404 -194.73 GPRESSURE: 7206000 26.2391 -2.43546 -71.252 -100.265 86.9475 88.461 -37.8019 176.768 -130.801 PRESSAVG: 7206000 -8.47182 18.3973 31.8024 18.3973 -18.8701 3.35151 31.8024 3.35154 45.9164 GPRESSAVG: 7206000 -8.45643 18.2348 31.322 18.4885 -18.5081 3.42976 31.9027 3.14397 45.7494 TIMING: 7206000 CPU: 18976.7, 0.00492971/step Wall: 18976.7, 0.00492971/step, 3.826 hours remaining, 208.621094 MB of memory in use. ENERGY: 7206000 626.9609 1820.7253 1706.7912 90.3463 -212094.1737 18290.3616 0.0000 0.0000 34500.8832 -155058.1051 299.2096 -189558.9883 -154975.5265 299.6668 -37.3268 -5.8714 563342.9521 6.1915 6.2616 PRESSURE: 7207000 113.141 24.8116 117.448 24.8117 52.5964 15.5139 117.448 15.5146 108.178 GPRESSURE: 7207000 120.763 90.1346 105.124 67.5016 130.784 60.4103 141.917 -90.7006 131.034 PRESSAVG: 7207000 -17.341 5.28205 -10.808 5.28204 38.8964 6.84463 -10.808 6.84463 -35.2391 GPRESSAVG: 7207000 -17.4703 5.05149 -10.6743 5.4685 38.9095 6.94694 -11.3797 6.94615 -35.1137 TIMING: 7207000 CPU: 18979.3, 0.00256854/step Wall: 18979.3, 0.00256854/step, 1.99276 hours remaining, 208.621094 MB of memory in use. ENERGY: 7207000 632.8074 1820.6087 1712.1895 113.0844 -212434.9470 18380.9932 0.0000 0.0000 34363.8048 -155411.4590 298.0207 -189775.2638 -155317.1336 299.3731 91.3053 127.5269 559752.0490 -4.5612 -4.5582 PRESSURE: 7208000 -138.175 24.1063 118.271 24.1056 -149.455 92.39 118.27 92.3882 -114.18 GPRESSURE: 7208000 -118.523 75.9934 62.182 -23.8915 -96.2722 59.0495 6.92157 73.4021 -96.7773 PRESSAVG: 7208000 38.1469 15.9809 6.88656 15.9809 -21.3459 12.1983 6.88659 12.1983 -15.1596 GPRESSAVG: 7208000 38.1799 15.9653 6.86045 16.2424 -21.4483 12.1471 6.58753 12.1937 -14.9869 TIMING: 7208000 CPU: 18981.9, 0.00257531/step Wall: 18981.9, 0.00257531/step, 1.9973 hours remaining, 208.621094 MB of memory in use. ENERGY: 7208000 623.5107 1793.0926 1715.4561 98.1732 -212031.6828 18056.2008 0.0000 0.0000 34553.9807 -155191.2688 299.6700 -189745.2495 -155093.5122 299.0923 -133.9366 -103.8574 563289.6169 0.5471 0.5816 LDB: ============= START OF LOAD BALANCING ============== 18985.8 LDB: ============== END OF LOAD BALANCING =============== 18985.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18985.8 LDB: ============= START OF LOAD BALANCING ============== 18986.1 LDB: Largest compute 5796 load 0.022004 is 18.4% of average load 0.119692 LDB: Average compute 0.001345 is 1.1% of average load 0.119692 LDB: TIME 18986.1 LOAD: AVG 0.119692 MAX 0.173241 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.113 MB LDB: TIME 18986.1 LOAD: AVG 0.119692 MAX 0.173241 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.316 MB LDB: TIME 18986.1 LOAD: AVG 0.119692 MAX 0.173241 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.316 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 18986.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18986.1 PRESSURE: 7209000 28.4346 -24.6108 -50.3761 -24.6113 147.646 32.753 -50.3759 32.754 -28.0744 GPRESSURE: 7209000 60.4192 -1.4295 35.0949 -10.3024 149.072 36.7578 -38.0629 70.0229 30.1999 PRESSAVG: 7209000 -6.58895 18.9698 -3.46946 18.9698 -15.9962 27.0276 -3.46944 27.0275 29.4427 GPRESSAVG: 7209000 -6.62288 19.3534 -3.24821 18.771 -16.0857 27.2209 -3.36364 27.0728 29.4044 TIMING: 7209000 CPU: 18984.5, 0.00259269/step Wall: 18984.5, 0.00259269/step, 2.01005 hours remaining, 208.328125 MB of memory in use. ENERGY: 7209000 568.9716 1797.7702 1714.3538 93.6847 -212276.2887 18316.0689 0.0000 0.0000 34602.3633 -155183.0762 300.0896 -189785.4395 -155095.9133 299.9147 49.3354 79.8969 563065.6587 2.2859 2.2319 PRESSURE: 7210000 -161.92 61.6294 -69.8438 61.629 169.332 -15.4468 -69.8442 -15.4464 -92.7446 GPRESSURE: 7210000 -113.835 140.414 -64.3714 11.9035 161.408 4.14599 -94.5233 -78.4433 -26.153 PRESSAVG: 7210000 4.39349 -2.72917 26.9777 -2.72911 2.756 -5.91425 26.9777 -5.91426 -6.77518 GPRESSAVG: 7210000 4.34542 -2.8961 26.961 -3.21822 2.71824 -6.18346 27.3162 -5.37013 -6.76852 TIMING: 7210000 CPU: 18987.1, 0.00258861/step Wall: 18987.1, 0.00258861/step, 2.00617 hours remaining, 208.398438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7210000 579.8935 1793.3113 1697.1269 121.2912 -212377.3864 18312.0152 0.0000 0.0000 34387.0637 -155486.6846 298.2224 -189873.7483 -155400.1564 299.4952 -28.4443 7.1399 561768.5959 0.1248 0.0984 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7210000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7210000 WRITING COORDINATES TO RESTART FILE AT STEP 7210000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7210000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7211000 231.367 38.6599 -46.5595 38.6592 -221.53 158.291 -46.5593 158.29 90.1603 GPRESSURE: 7211000 263.013 106.942 27.387 2.50602 -160.28 157.913 -83.742 124.747 90.97 PRESSAVG: 7211000 30.4396 -6.51977 -31.0315 -6.5198 -34.5297 22.8358 -31.0315 22.8358 -13.7927 GPRESSAVG: 7211000 30.3725 -6.44191 -31.2291 -6.35133 -34.5383 23.3423 -31.3674 22.4927 -13.7062 TIMING: 7211000 CPU: 18989.7, 0.00261251/step Wall: 18989.7, 0.00261251/step, 2.02397 hours remaining, 208.398438 MB of memory in use. ENERGY: 7211000 612.7575 1790.1711 1706.8180 104.6430 -212618.6711 18365.3510 0.0000 0.0000 34568.9067 -155470.0236 299.7995 -190038.9303 -155380.3744 298.8690 33.3325 64.5677 560843.7385 -5.9609 -5.9573 PRESSURE: 7212000 -47.7702 -3.5898 37.3531 -3.59103 -90.5884 -199.972 37.3533 -199.972 168.695 GPRESSURE: 7212000 32.6067 -75.9501 43.8192 51.9855 -84.7803 -235.999 85.8355 -154.623 184.395 PRESSAVG: 7212000 -4.65346 -8.3233 5.62348 -8.32327 17.2091 6.41522 5.62349 6.41525 -12.026 GPRESSAVG: 7212000 -4.75647 -8.54479 5.66799 -7.77135 17.4164 6.74923 5.79251 6.28239 -12.1399 TIMING: 7212000 CPU: 18992.3, 0.00258758/step Wall: 18992.3, 0.00258758/step, 2.00393 hours remaining, 208.398438 MB of memory in use. ENERGY: 7212000 602.6381 1851.8473 1687.2560 100.1629 -212242.6457 18116.3296 0.0000 0.0000 34891.5170 -154992.8950 302.5973 -189884.4119 -154892.7701 299.6118 10.1123 44.0739 560579.3409 0.1765 0.1733 LDB: ============= START OF LOAD BALANCING ============== 18996.2 LDB: ============== END OF LOAD BALANCING =============== 18996.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18996.2 LDB: ============= START OF LOAD BALANCING ============== 18996.5 LDB: Largest compute 5796 load 0.020590 is 17.2% of average load 0.119696 LDB: Average compute 0.001341 is 1.1% of average load 0.119696 LDB: TIME 18996.5 LOAD: AVG 0.119696 MAX 0.169649 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.617 MB LDB: TIME 18996.5 LOAD: AVG 0.119696 MAX 0.169649 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.824 MB LDB: TIME 18996.5 LOAD: AVG 0.119696 MAX 0.169649 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.824 MB LDB: ============== END OF LOAD BALANCING =============== 18996.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18996.5 PRESSURE: 7213000 -74.2788 202.272 115.272 202.273 -103.711 -149.129 115.271 -149.129 -8.24155 GPRESSURE: 7213000 -43.5189 244.256 73.097 200.374 -124.786 -107.818 112.425 -164.277 84.6292 PRESSAVG: 7213000 19.6935 -8.05823 -7.11424 -8.05823 12.8051 -33.2505 -7.11424 -33.2504 -11.2367 GPRESSAVG: 7213000 19.7695 -7.91956 -7.21515 -8.35484 12.6139 -33.1357 -7.34432 -33.2173 -11.228 TIMING: 7213000 CPU: 18994.9, 0.00258407/step Wall: 18994.9, 0.00258407/step, 2.0005 hours remaining, 209.042969 MB of memory in use. ENERGY: 7213000 599.3409 1823.2152 1698.2078 92.8468 -211728.9601 18042.6880 0.0000 0.0000 34543.8709 -154928.7905 299.5824 -189472.6614 -154832.2918 299.9044 -62.0770 -27.8918 562688.3139 7.0873 7.0518 PRESSURE: 7214000 -83.6315 -70.6682 116.825 -70.6691 -235.594 71.0369 116.825 71.0367 -174.794 GPRESSURE: 7214000 -40.3226 -35.9456 60.3425 -104.853 -212.969 104.193 140.678 15.4526 -149.713 PRESSAVG: 7214000 10.9086 -3.16993 11.802 -3.16998 8.47694 5.35657 11.802 5.35655 -4.42443 GPRESSAVG: 7214000 10.8324 -3.69078 11.8301 -3.04349 8.33557 4.89854 11.9479 5.33589 -4.29979 TIMING: 7214000 CPU: 18997.4, 0.00257477/step Wall: 18997.4, 0.00257477/step, 1.99258 hours remaining, 209.265625 MB of memory in use. ENERGY: 7214000 583.6501 1808.2485 1664.5779 118.6960 -211954.0260 18004.7113 0.0000 0.0000 34484.7754 -155289.3668 299.0699 -189774.1422 -155199.6839 299.9331 -164.6732 -134.3351 562942.7860 4.9870 4.9561 PRESSURE: 7215000 319.056 -115.277 -90.9536 -115.277 -30.7626 126.051 -90.9537 126.05 197.802 GPRESSURE: 7215000 306.502 -71.5507 5.43313 -144.146 27.0604 74.5918 -182.651 123.804 261.371 PRESSAVG: 7215000 17.594 -21.5781 -11.1536 -21.5781 -5.98894 40.0089 -11.1536 40.0089 -2.01169 GPRESSAVG: 7215000 17.4369 -20.8824 -11.2669 -21.9156 -5.7018 40.0842 -11.0747 40.3165 -2.09206 TIMING: 7215000 CPU: 19000, 0.00258519/step Wall: 19000, 0.00258519/step, 1.99993 hours remaining, 209.265625 MB of memory in use. ENERGY: 7215000 610.3057 1825.9966 1724.4817 111.5954 -212332.8756 18312.2553 0.0000 0.0000 34801.5232 -154946.7176 301.8169 -189748.2408 -154849.8412 299.9832 162.0317 198.3110 559744.4046 3.1978 3.2144 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7215000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7215000 WRITING COORDINATES TO RESTART FILE AT STEP 7215000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7215000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7216000 -3.24726 -49.6723 37.9442 -49.672 -49.9993 51.2641 37.9439 51.2631 -86.7734 GPRESSURE: 7216000 55.7794 -20.4285 27.1158 -94.4195 -19.1505 -23.9047 90.0816 47.8012 -78.817 PRESSAVG: 7216000 19.91 -15.6356 -3.29699 -15.6356 -42.9379 -31.4952 -3.29698 -31.4952 15.6965 GPRESSAVG: 7216000 20.0407 -15.4799 -3.23587 -15.6854 -43.0799 -31.5245 -3.13281 -31.814 15.4915 TIMING: 7216000 CPU: 19002.6, 0.00259255/step Wall: 19002.6, 0.00259255/step, 2.00491 hours remaining, 209.265625 MB of memory in use. ENERGY: 7216000 587.8748 1785.1013 1696.6056 88.8187 -211931.5251 18201.5310 0.0000 0.0000 34330.3610 -155241.2327 297.7307 -189571.5937 -155143.3752 300.1810 -46.6733 -14.0627 563246.4360 -2.4438 -2.5159 LDB: ============= START OF LOAD BALANCING ============== 19006.5 LDB: ============== END OF LOAD BALANCING =============== 19006.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19006.5 LDB: ============= START OF LOAD BALANCING ============== 19006.8 LDB: Largest compute 5796 load 0.019705 is 16.5% of average load 0.119628 LDB: Average compute 0.001346 is 1.1% of average load 0.119628 LDB: TIME 19006.8 LOAD: AVG 0.119628 MAX 0.170074 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.078 MB LDB: TIME 19006.8 LOAD: AVG 0.119628 MAX 0.170074 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.078 MB LDB: TIME 19006.8 LOAD: AVG 0.119628 MAX 0.170074 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.078 MB LDB: ============== END OF LOAD BALANCING =============== 19006.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19006.8 PRESSURE: 7217000 195.954 57.93 229.921 57.9307 -207.446 115.77 229.922 115.772 43.5386 GPRESSURE: 7217000 246.412 -11.3735 134.829 128.405 -160.696 210.184 259.876 55.5094 49.9582 PRESSAVG: 7217000 22.7497 4.0453 -16.475 4.0453 -13.7305 15.0848 -16.475 15.0848 -3.37818 GPRESSAVG: 7217000 22.6906 4.00837 -16.3862 4.11269 -13.9112 15.0009 -16.4085 15.0842 -2.9284 TIMING: 7217000 CPU: 19005.2, 0.00258591/step Wall: 19005.2, 0.00258591/step, 1.99905 hours remaining, 207.761719 MB of memory in use. ENERGY: 7217000 602.6456 1737.5090 1711.8857 107.9370 -212167.9414 18212.8479 0.0000 0.0000 34660.6236 -155134.4925 300.5949 -189795.1161 -155039.8753 300.0341 10.6822 45.2248 563048.5041 1.8803 1.9503 PRESSURE: 7218000 -75.3387 64.8712 -31.5704 64.8707 49.468 146.922 -31.5714 146.923 197.989 GPRESSURE: 7218000 -62.4658 50.1698 -10.1588 88.4921 92.701 116.175 -30.1612 89.8904 241.412 PRESSAVG: 7218000 -10.5614 16.9614 9.34315 16.9614 16.8928 -15.5272 9.34317 -15.5272 -22.5326 GPRESSAVG: 7218000 -10.4944 16.7504 9.31388 17.0111 16.8182 -15.0214 9.52488 -15.1398 -22.6357 TIMING: 7218000 CPU: 19007.8, 0.00257673/step Wall: 19007.8, 0.00257673/step, 1.99124 hours remaining, 207.964844 MB of memory in use. ENERGY: 7218000 602.9050 1778.6038 1727.4809 113.6726 -212050.5538 18294.3488 0.0000 0.0000 34569.5846 -154963.9580 299.8054 -189533.5426 -154876.4567 300.1021 57.3727 90.5490 561935.6646 -5.4004 -5.4373 PRESSURE: 7219000 -66.0571 -65.1388 32.6966 -65.1396 70.6212 -113.606 32.6963 -113.606 -32.4454 GPRESSURE: 7219000 -19.6259 -91.9784 13.8229 -104.35 73.4352 -39.0345 -74.7759 -110.668 21.3655 PRESSAVG: 7219000 -4.97483 -7.78177 -13.825 -7.78178 29.9774 2.03661 -13.825 2.03661 -24.1713 GPRESSAVG: 7219000 -4.88184 -7.99081 -13.1585 -7.42968 29.6583 1.84421 -14.3876 2.38466 -24.0313 TIMING: 7219000 CPU: 19010.3, 0.00257473/step Wall: 19010.3, 0.00257473/step, 1.98898 hours remaining, 207.964844 MB of memory in use. ENERGY: 7219000 584.6398 1853.2153 1728.7618 94.9983 -212340.4549 18266.1666 0.0000 0.0000 34530.8543 -155281.8188 299.4695 -189812.6731 -155196.5868 300.2414 -9.2938 25.0583 561597.4057 0.2771 0.2484 PRESSURE: 7220000 -58.2235 60.8324 37.668 60.8314 -171.539 97.0043 37.668 97.0033 -179.269 GPRESSURE: 7220000 -64.4898 18.0675 44.0629 -2.89279 -107.448 96.2678 -11.6374 68.2687 -122.25 PRESSAVG: 7220000 -2.09882 -21.5333 -3.40641 -21.5334 46.5131 37.8787 -3.4064 37.8787 -31.2635 GPRESSAVG: 7220000 -2.56279 -21.584 -3.99473 -21.7625 47.2634 37.7657 -2.84449 37.7342 -31.6228 TIMING: 7220000 CPU: 19013, 0.00263748/step Wall: 19013, 0.00263748/step, 2.03672 hours remaining, 207.964844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7220000 569.7609 1811.9205 1714.2870 103.6446 -211772.8872 17950.1447 0.0000 0.0000 34726.4219 -154896.7077 301.1655 -189623.1295 -154808.2094 299.9882 -136.3440 -98.0626 563498.9447 4.3836 4.3593 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7220000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7220000 WRITING COORDINATES TO RESTART FILE AT STEP 7220000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7220000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 19017 LDB: ============== END OF LOAD BALANCING =============== 19017 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19017 LDB: ============= START OF LOAD BALANCING ============== 19017.3 LDB: Largest compute 5796 load 0.019930 is 16.7% of average load 0.119661 LDB: Average compute 0.001343 is 1.1% of average load 0.119661 LDB: TIME 19017.3 LOAD: AVG 0.119661 MAX 0.169035 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.047 MB LDB: TIME 19017.3 LOAD: AVG 0.119661 MAX 0.169035 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.051 MB LDB: TIME 19017.3 LOAD: AVG 0.119661 MAX 0.169035 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.051 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19017.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19017.3 PRESSURE: 7221000 -168.69 -82.1823 47.7689 -82.1824 -9.35502 142.659 47.7679 142.659 -25.0418 GPRESSURE: 7221000 -160.048 -71.5712 94.4428 -149.273 27.8422 93.8212 -30.291 109.372 43.6081 PRESSAVG: 7221000 17.3221 -46.3599 21.7595 -46.36 -0.61691 -8.20711 21.7595 -8.20711 -5.33412 GPRESSAVG: 7221000 17.4811 -46.2985 21.6559 -46.3146 -1.00812 -7.82086 21.8629 -8.49239 -5.05093 TIMING: 7221000 CPU: 19015.7, 0.00269556/step Wall: 19015.7, 0.00269556/step, 2.08082 hours remaining, 207.152344 MB of memory in use. ENERGY: 7221000 653.9654 1787.8577 1709.6196 103.0867 -212019.2851 18259.8723 0.0000 0.0000 34553.8664 -154951.0171 299.6690 -189504.8835 -154853.1248 300.5856 -67.6956 -29.5324 562221.3932 3.7904 3.8074 PRESSURE: 7222000 268.313 154.64 27.1036 154.639 259.802 -121.409 27.1045 -121.408 306.201 GPRESSURE: 7222000 336.83 199.119 -45.3517 149.591 284.17 -27.8061 123.047 -184.891 310.046 PRESSAVG: 7222000 7.97721 17.208 7.29913 17.2081 -24.1117 12.5579 7.29914 12.5578 5.43793 GPRESSAVG: 7222000 7.94898 17.2844 7.14717 17.0666 -24.1423 12.6012 7.5398 12.6934 5.63889 TIMING: 7222000 CPU: 19018.3, 0.0026593/step Wall: 19018.3, 0.0026593/step, 2.05209 hours remaining, 207.152344 MB of memory in use. ENERGY: 7222000 595.6315 1833.1248 1707.9366 107.5804 -212507.1901 18665.1858 0.0000 0.0000 34234.9128 -155362.8182 296.9029 -189597.7310 -155266.4439 299.6045 278.1053 310.3489 561275.6446 -3.5655 -3.5181 PRESSURE: 7223000 21.3642 -51.3479 -199.116 -51.3485 50.6225 -31.0053 -199.117 -31.0062 366.133 GPRESSURE: 7223000 112.381 -92.7 -124.994 37.3716 83.027 -12.0025 -249.687 -86.3385 343.97 PRESSAVG: 7223000 -3.83039 22.8335 -22.6289 22.8335 -3.60929 3.97016 -22.629 3.97012 -8.80014 GPRESSAVG: 7223000 -3.81891 23.1715 -22.3875 22.9196 -3.63665 4.05195 -23.1125 3.51555 -9.02691 TIMING: 7223000 CPU: 19020.9, 0.00259927/step Wall: 19020.9, 0.00259927/step, 2.00505 hours remaining, 207.152344 MB of memory in use. ENERGY: 7223000 647.8494 1735.3975 1718.0826 92.4591 -212583.4822 18496.4292 0.0000 0.0000 34708.1080 -155185.1564 301.0067 -189893.2644 -155086.4655 299.7781 146.0398 179.7924 561308.7317 -5.4133 -5.4942 PRESSURE: 7224000 109.426 86.4385 132.186 86.4382 -114.373 -180.279 132.186 -180.278 -33.188 GPRESSURE: 7224000 188.27 44.171 165.903 -5.38793 -102.282 -183.945 96.9038 -100.516 -28.4251 PRESSAVG: 7224000 25.1223 -0.603091 -5.7364 -0.603094 -7.33957 10.0423 -5.73639 10.0422 -14.3083 GPRESSAVG: 7224000 24.9249 -0.935142 -5.52859 -0.819357 -7.31792 9.91146 -5.61435 10.3368 -14.0639 TIMING: 7224000 CPU: 19023.6, 0.00263056/step Wall: 19023.6, 0.00263056/step, 2.02846 hours remaining, 207.152344 MB of memory in use. ENERGY: 7224000 590.3835 1804.7893 1708.6170 103.5971 -212268.0412 18134.8875 0.0000 0.0000 34449.8911 -155475.8757 298.7673 -189925.7668 -155385.5802 299.7688 -12.7118 19.1878 560669.5033 1.1581 1.1810 LDB: ============= START OF LOAD BALANCING ============== 19027.5 LDB: ============== END OF LOAD BALANCING =============== 19027.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19027.5 LDB: ============= START OF LOAD BALANCING ============== 19027.8 LDB: Largest compute 5796 load 0.021524 is 18.0% of average load 0.119604 LDB: Average compute 0.001341 is 1.1% of average load 0.119604 LDB: TIME 19027.8 LOAD: AVG 0.119604 MAX 0.165212 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.273 MB LDB: TIME 19027.8 LOAD: AVG 0.119604 MAX 0.165212 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.34 MB LDB: TIME 19027.8 LOAD: AVG 0.119604 MAX 0.165212 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.34 MB LDB: ============== END OF LOAD BALANCING =============== 19027.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19027.8 PRESSURE: 7225000 167.491 15.5599 153.967 15.5597 236.849 -103.213 153.967 -103.214 -62.5915 GPRESSURE: 7225000 185.411 65.9034 108.946 37.3172 297.58 -172.531 155.814 -101.041 -67.2211 PRESSAVG: 7225000 -38.8955 2.78757 24.5278 2.78759 7.86862 -13.1248 24.5278 -13.1247 31.8667 GPRESSAVG: 7225000 -38.5578 2.80688 23.8204 2.86609 7.4354 -13.3613 25.1135 -12.8981 31.7174 TIMING: 7225000 CPU: 19026.2, 0.00261181/step Wall: 19026.2, 0.00261181/step, 2.01327 hours remaining, 208.156250 MB of memory in use. ENERGY: 7225000 578.4994 1830.2599 1699.9801 100.6081 -212106.4122 18468.2063 0.0000 0.0000 34496.4593 -154932.3990 299.1712 -189428.8583 -154840.0778 299.4845 113.9161 138.5900 564082.9807 0.2799 0.1983 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7225000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7225000 WRITING COORDINATES TO RESTART FILE AT STEP 7225000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7225000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7226000 43.3608 25.2216 168.205 25.2219 44.1046 45.4367 168.206 45.4362 180.698 GPRESSURE: 7226000 55.4872 -4.23316 127.181 73.0459 99.1522 35.6637 210.906 16.2093 224.177 PRESSAVG: 7226000 -31.8846 11.8353 18.3869 11.8353 21.7361 -5.4735 18.3869 -5.47346 15.0597 GPRESSAVG: 7226000 -32.1547 12.1376 18.4038 11.5636 21.9683 -5.31948 18.2433 -5.51934 15.1988 TIMING: 7226000 CPU: 19028.8, 0.00261938/step Wall: 19028.8, 0.00261938/step, 2.01838 hours remaining, 208.523438 MB of memory in use. ENERGY: 7226000 601.8136 1773.7758 1711.4605 101.4138 -212232.1192 18475.8144 0.0000 0.0000 34800.5916 -154767.2495 301.8088 -189567.8411 -154676.2271 300.9747 89.3877 126.2721 562601.2314 1.6371 1.6708 PRESSURE: 7227000 -4.06645 31.2247 -99.4918 31.2247 -291.833 -55.2709 -99.4922 -55.2707 -123.927 GPRESSURE: 7227000 76.4683 -0.432771 -65.3462 56.8144 -272.898 -102.356 -102.71 -55.4526 -131.746 PRESSAVG: 7227000 15.5738 2.84813 6.16813 2.84818 -38.9534 21.8961 6.16813 21.8961 28.8687 GPRESSAVG: 7227000 15.8008 2.74287 6.54443 2.97845 -39.2297 22.1057 5.8053 21.7785 28.661 TIMING: 7227000 CPU: 19031.4, 0.00258708/step Wall: 19031.4, 0.00258708/step, 1.99277 hours remaining, 208.523438 MB of memory in use. ENERGY: 7227000 592.9240 1792.1398 1706.7635 100.0634 -211666.0445 18029.7554 0.0000 0.0000 34438.4982 -155005.9003 298.6685 -189444.3984 -154914.6233 300.8829 -139.9421 -109.3920 561637.6647 1.8297 1.7441 PRESSURE: 7228000 155.773 -43.3378 -74.5154 -43.3375 -28.8094 -216.575 -74.5151 -216.576 -13.0743 GPRESSURE: 7228000 169.905 51.4426 2.97312 -60.7356 68.9678 -196.632 -56.7471 -216.216 -18.2235 PRESSAVG: 7228000 27.9308 14.908 -22.9443 14.908 -19.016 -14.0731 -22.9442 -14.0731 -15.8288 GPRESSAVG: 7228000 27.6549 14.9642 -22.7247 14.9427 -18.8769 -14.1792 -22.7414 -14.0106 -15.8038 TIMING: 7228000 CPU: 19034, 0.00258674/step Wall: 19034, 0.00258674/step, 1.99179 hours remaining, 208.523438 MB of memory in use. ENERGY: 7228000 596.6178 1755.2379 1716.3551 95.8897 -212228.3841 18204.6462 0.0000 0.0000 34386.2693 -155473.3682 298.2156 -189859.6375 -155380.5677 299.4335 37.9632 73.5497 561076.5113 -2.3047 -2.3419 LDB: ============= START OF LOAD BALANCING ============== 19037.9 LDB: ============== END OF LOAD BALANCING =============== 19037.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19037.9 LDB: ============= START OF LOAD BALANCING ============== 19038.2 LDB: Largest compute 5796 load 0.020208 is 16.9% of average load 0.119648 LDB: Average compute 0.001341 is 1.1% of average load 0.119648 LDB: TIME 19038.2 LOAD: AVG 0.119648 MAX 0.168732 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 210.598 MB LDB: TIME 19038.2 LOAD: AVG 0.119648 MAX 0.168732 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.801 MB LDB: TIME 19038.2 LOAD: AVG 0.119648 MAX 0.168732 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.801 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19038.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19038.2 PRESSURE: 7229000 276.634 -133.833 -260.585 -133.833 43.7752 -257.149 -260.586 -257.15 -47.7967 GPRESSURE: 7229000 278.864 -132.308 -294.526 -44.3183 136.133 -207.33 -225.341 -279.445 -31.5043 PRESSAVG: 7229000 16.7077 -10.2171 -25.6275 -10.2172 7.49084 -5.62653 -25.6275 -5.62652 -16.4198 GPRESSAVG: 7229000 16.8244 -9.97064 -25.4756 -10.1927 7.45148 -5.70062 -25.9286 -5.55966 -16.4878 TIMING: 7229000 CPU: 19036.6, 0.00260438/step Wall: 19036.6, 0.00260438/step, 2.00465 hours remaining, 208.714844 MB of memory in use. ENERGY: 7229000 622.3999 1731.4411 1719.8637 101.0008 -212452.7554 18607.7102 0.0000 0.0000 34286.1245 -155384.2152 297.3471 -189670.3397 -155290.5346 298.6909 90.8707 127.8309 561934.7308 2.5929 2.5960 PRESSURE: 7230000 415.511 233.915 106.597 233.914 -5.69492 137.13 106.597 137.131 169.742 GPRESSURE: 7230000 378.462 211.392 75.2105 199.639 41.0032 158.199 106.152 37.0146 259.928 PRESSAVG: 7230000 6.96356 19.5349 -7.27757 19.5349 30.0865 18.4457 -7.2776 18.4457 -43.5882 GPRESSAVG: 7230000 6.98543 18.9431 -7.76763 19.8556 30.2269 18.8046 -6.80935 18.4448 -43.6447 TIMING: 7230000 CPU: 19039.2, 0.00261303/step Wall: 19039.2, 0.00261303/step, 2.01058 hours remaining, 208.917969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7230000 614.8729 1766.1035 1686.7022 97.3530 -212877.6345 18597.5591 0.0000 0.0000 34795.2189 -155319.8249 301.7622 -190115.0438 -155230.7036 299.6018 193.1858 226.4644 559525.8534 -2.1794 -2.1441 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7230000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7230000 WRITING COORDINATES TO RESTART FILE AT STEP 7230000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7230000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7231000 -58.9133 21.1277 42.7726 21.1273 -1.73233 35.013 42.7724 35.0133 10.1234 GPRESSURE: 7231000 26.1455 -41.6437 4.50425 81.4957 -42.0863 29.8185 37.9284 60.2367 67.0283 PRESSAVG: 7231000 -1.03367 -2.39805 -0.124826 -2.39802 -8.79161 -7.83856 -0.124812 -7.83855 6.89653 GPRESSAVG: 7231000 -0.91468 -2.28727 0.297429 -2.72396 -8.9558 -7.9252 -0.54541 -7.90802 6.91371 TIMING: 7231000 CPU: 19041.8, 0.00265208/step Wall: 19041.8, 0.00265208/step, 2.03989 hours remaining, 208.917969 MB of memory in use. ENERGY: 7231000 605.5308 1840.3356 1670.0853 109.3330 -212154.5904 18227.7111 0.0000 0.0000 34473.1570 -155228.4377 298.9691 -189701.5947 -155134.5737 299.6036 -16.8407 17.0292 562223.3146 -0.9762 -0.9856 PRESSURE: 7232000 -3.87865 63.9627 24.8941 63.9621 -17.1979 -130.743 24.8931 -130.743 -77.5268 GPRESSURE: 7232000 44.8883 14.2201 -25.7941 100.237 8.42272 -44.7219 45.3616 -142.36 -51.6597 PRESSAVG: 7232000 -15.7689 -11.8518 7.37619 -11.8519 2.54408 1.98947 7.37621 1.98949 34.8689 GPRESSAVG: 7232000 -15.659 -11.7215 6.99662 -12.0433 2.72751 1.92766 7.6069 1.91766 34.8049 TIMING: 7232000 CPU: 19044.4, 0.00257455/step Wall: 19044.4, 0.00257455/step, 1.97954 hours remaining, 208.917969 MB of memory in use. ENERGY: 7232000 591.2624 1793.3263 1706.4391 92.9552 -212255.0553 18178.0319 0.0000 0.0000 34736.0341 -155157.0062 301.2489 -189893.0403 -155059.9322 300.2532 -32.8678 0.5504 561686.8428 7.2147 7.2911 LDB: ============= START OF LOAD BALANCING ============== 19048.3 LDB: ============== END OF LOAD BALANCING =============== 19048.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19048.3 LDB: ============= START OF LOAD BALANCING ============== 19048.6 LDB: Largest compute 5796 load 0.020940 is 17.5% of average load 0.119642 LDB: Average compute 0.001349 is 1.1% of average load 0.119642 LDB: TIME 19048.6 LOAD: AVG 0.119642 MAX 0.163855 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.371 MB LDB: TIME 19048.6 LOAD: AVG 0.119642 MAX 0.163855 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.371 MB LDB: TIME 19048.6 LOAD: AVG 0.119642 MAX 0.163855 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.371 MB LDB: ============== END OF LOAD BALANCING =============== 19048.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19048.6 PRESSURE: 7233000 -426.852 -80.577 -71.4785 -80.5769 -159.972 -20.929 -71.4778 -20.9303 228.31 GPRESSURE: 7233000 -368.151 -34.4548 -46.4856 -100.849 -169.327 -0.890645 -83.3947 25.3823 291.093 PRESSAVG: 7233000 20.8874 2.56029 29.2168 2.56028 -15.7833 0.106445 29.2168 0.106428 16.0056 GPRESSAVG: 7233000 20.8193 2.45227 29.2499 3.12352 -15.7198 -0.128364 29.1404 0.0168097 16.0865 TIMING: 7233000 CPU: 19047, 0.002583/step Wall: 19047, 0.002583/step, 1.98532 hours remaining, 208.839844 MB of memory in use. ENERGY: 7233000 613.9399 1785.2348 1700.2397 100.8590 -212049.3083 18058.5046 0.0000 0.0000 34342.4418 -155448.0885 297.8355 -189790.5303 -155361.8288 300.0820 -119.5047 -82.1286 560826.4869 7.0366 7.0620 PRESSURE: 7234000 -56.1335 -4.76269 139.098 -4.76278 -42.919 21.1801 139.099 21.1797 -48.1379 GPRESSURE: 7234000 -41.7486 25.9881 93.7598 -57.8245 -29.6868 -16.0366 92.9009 26.8821 27.4099 PRESSAVG: 7234000 -0.648663 8.36237 -27.3041 8.36231 0.232927 -1.56349 -27.3042 -1.56351 9.29939 GPRESSAVG: 7234000 -0.528992 8.55721 -27.1035 7.92198 0.526126 -1.3749 -27.4291 -1.64421 9.00034 TIMING: 7234000 CPU: 19049.6, 0.00261694/step Wall: 19049.6, 0.00261694/step, 2.01068 hours remaining, 209.265625 MB of memory in use. ENERGY: 7234000 594.7518 1820.8615 1705.9328 93.7969 -212187.6665 18146.8209 0.0000 0.0000 34407.2310 -155418.2715 298.3974 -189825.5024 -155323.2585 299.3303 -49.0635 -14.6751 561298.6153 2.9612 2.9992 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7235000 WRITING COORDINATES TO RESTART FILE AT STEP 7235000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7235000 138.142 -109.605 22.5983 -109.606 -18.7279 11.7121 22.5984 11.7133 -122.021 GPRESSURE: 7235000 142.113 -203.045 4.91686 -66.1837 31.3747 -77.6859 39.917 102.119 -89.0149 PRESSAVG: 7235000 -15.9631 -0.76905 32.3274 -0.769072 30.0598 2.11134 32.3274 2.11136 -0.608534 GPRESSAVG: 7235000 -15.8298 -0.729297 32.1554 0.0492852 30.0637 2.00406 32.2579 2.30736 -0.431569 TIMING: 7235000 CPU: 19052.4, 0.00282419/step Wall: 19052.4, 0.00282419/step, 2.16913 hours remaining, 209.390625 MB of memory in use. ENERGY: 7235000 601.5722 1783.4888 1695.7191 93.3685 -212332.7876 18225.1778 0.0000 0.0000 34357.5796 -155575.8815 297.9667 -189933.4611 -155484.5322 299.0922 -0.8692 28.1577 561469.9379 4.4961 4.6008 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7235000 WRITING VELOCITIES TO RESTART FILE AT STEP 7235000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7236000 -39.896 -146.664 -93.9368 -146.663 -87.5274 35.2933 -93.9377 35.2931 -227.597 GPRESSURE: 7236000 41.9091 -137.886 -39.8197 -102.784 -76.6012 -116.466 -160.599 45.5151 -223.034 PRESSAVG: 7236000 -21.602 15.8442 -25.0587 15.8442 22.5317 7.5536 -25.0587 7.55363 4.88597 GPRESSAVG: 7236000 -21.3351 15.6401 -25.195 15.6233 22.5425 7.49788 -25.0058 7.22639 4.67815 TIMING: 7236000 CPU: 19055, 0.00258972/step Wall: 19055, 0.00258972/step, 1.98833 hours remaining, 209.390625 MB of memory in use. ENERGY: 7236000 633.1577 1809.7108 1705.6632 99.2437 -212250.0989 18023.6090 0.0000 0.0000 34539.9210 -155438.7936 299.5481 -189978.7146 -155343.2202 298.8206 -118.3403 -85.9087 561697.3490 1.9386 1.9618 LDB: ============= START OF LOAD BALANCING ============== 19059 LDB: ============== END OF LOAD BALANCING =============== 19059 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19059 LDB: ============= START OF LOAD BALANCING ============== 19059.2 LDB: Largest compute 5796 load 0.021977 is 18.4% of average load 0.119635 LDB: Average compute 0.001346 is 1.1% of average load 0.119635 LDB: TIME 19059.2 LOAD: AVG 0.119635 MAX 0.163444 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.125 MB LDB: TIME 19059.2 LOAD: AVG 0.119635 MAX 0.163444 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.328 MB LDB: TIME 19059.2 LOAD: AVG 0.119635 MAX 0.163444 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.328 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19059.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19059.2 PRESSURE: 7237000 -234.693 -10.3694 97.9113 -10.3698 -165.365 139.384 97.9107 139.384 -21.8238 GPRESSURE: 7237000 -181.95 -0.405381 127.473 -16.3632 -154.737 157.53 150.622 75.2407 14.4314 PRESSAVG: 7237000 10.1125 15.337 -6.11962 15.337 18.1746 -12.4445 -6.11959 -12.4445 -19.4855 GPRESSAVG: 7237000 10.2411 15.1549 -5.92509 15.5307 18.0225 -12.4064 -6.4943 -12.4354 -19.5129 TIMING: 7237000 CPU: 19057.6, 0.00259522/step Wall: 19057.6, 0.00259522/step, 1.99183 hours remaining, 210.496094 MB of memory in use. ENERGY: 7237000 611.6477 1752.5007 1690.5042 105.5480 -212186.2906 18138.8287 0.0000 0.0000 34662.5963 -155224.6651 300.6120 -189887.2613 -155127.0458 299.5198 -140.6272 -107.4184 563036.1461 2.9339 2.9169 PRESSURE: 7238000 15.1399 -108.611 108.578 -108.612 -57.6177 125.677 108.58 125.674 107.167 GPRESSURE: 7238000 23.1119 -101.656 124.011 -41.9144 18.5369 122.226 96.0303 180.174 118.372 PRESSAVG: 7238000 27.9909 -6.37315 3.68843 -6.37319 29.8642 27.8913 3.68844 27.8913 -35.4598 GPRESSAVG: 7238000 27.5879 -6.35644 3.69515 -6.39566 30.1093 28.2319 3.63765 28.0427 -35.2469 TIMING: 7238000 CPU: 19060.2, 0.00257823/step Wall: 19060.2, 0.00257823/step, 1.97808 hours remaining, 210.566406 MB of memory in use. ENERGY: 7238000 578.7007 1807.1733 1674.6667 103.7874 -211909.6571 18182.1739 0.0000 0.0000 34420.0124 -155143.1427 298.5082 -189563.1550 -155057.0971 300.0257 21.5629 53.3404 563028.2613 7.4651 7.4834 PRESSURE: 7239000 -61.313 -110.141 53.2533 -110.14 -105.363 -52.1525 53.2538 -52.1519 -221.593 GPRESSURE: 7239000 -94.8076 -112.1 3.12186 -131.767 -46.8867 -11.2635 96.2393 -34.8557 -147.257 PRESSAVG: 7239000 26.3049 -11.5646 -6.99164 -11.5647 -7.65111 3.56668 -6.99161 3.56666 -17.313 GPRESSAVG: 7239000 26.6847 -11.4505 -7.12591 -11.7558 -7.9227 3.38268 -6.59259 3.36795 -17.5112 TIMING: 7239000 CPU: 19062.8, 0.00257756/step Wall: 19062.8, 0.00257756/step, 1.97684 hours remaining, 210.566406 MB of memory in use. ENERGY: 7239000 605.8419 1798.5463 1705.9881 93.6575 -212370.8485 18157.7225 0.0000 0.0000 34848.8245 -155160.2677 302.2271 -190009.0922 -155066.9493 300.0159 -129.4229 -96.3170 562699.0441 0.4469 0.4169 PRESSURE: 7240000 44.8659 -98.0907 4.96298 -98.09 -67.3329 22.2023 4.96178 22.2015 -305.144 GPRESSURE: 7240000 99.0418 -76.2019 -36.2942 -114.319 -77.4355 38.8663 7.89818 -17.1555 -240.81 PRESSAVG: 7240000 9.02589 -21.7459 19.4805 -21.7459 0.772444 -7.51107 19.4805 -7.51104 -4.01142 GPRESSAVG: 7240000 8.95341 -21.7063 19.5344 -22.0676 0.515538 -7.63907 19.0122 -7.23866 -3.59741 TIMING: 7240000 CPU: 19065.4, 0.0025732/step Wall: 19065.4, 0.0025732/step, 1.97279 hours remaining, 210.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7240000 604.7511 1783.4233 1687.2469 91.6926 -212256.3929 18307.3253 0.0000 0.0000 34650.1583 -155131.7953 300.5041 -189781.9536 -155032.5960 300.1487 -109.2037 -73.0681 563015.2808 1.9290 1.9572 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7240000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7240000 WRITING COORDINATES TO RESTART FILE AT STEP 7240000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7240000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 19069.3 LDB: ============== END OF LOAD BALANCING =============== 19069.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19069.3 LDB: ============= START OF LOAD BALANCING ============== 19069.6 LDB: Largest compute 5796 load 0.021203 is 17.7% of average load 0.119568 LDB: Average compute 0.001346 is 1.1% of average load 0.119568 LDB: TIME 19069.6 LOAD: AVG 0.119568 MAX 0.16573 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.094 MB LDB: TIME 19069.6 LOAD: AVG 0.119568 MAX 0.16573 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.172 MB LDB: TIME 19069.6 LOAD: AVG 0.119568 MAX 0.16573 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.172 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19069.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19069.6 PRESSURE: 7241000 133.175 21.3275 14.2449 21.3274 -174.031 -80.5022 14.2441 -80.5007 -59.9349 GPRESSURE: 7241000 197.005 15.5073 24.5368 68.8997 -184.494 -60.0677 10.2573 -5.98569 0.291433 PRESSAVG: 7241000 56.5243 9.57817 21.9619 9.57815 -13.5042 -5.52919 21.9619 -5.52914 -22.9354 GPRESSAVG: 7241000 56.5692 9.15116 21.7077 10.3196 -12.9025 -5.62276 22.2593 -5.66201 -23.2776 TIMING: 7241000 CPU: 19068, 0.00262443/step Wall: 19068, 0.00262443/step, 2.01133 hours remaining, 209.910156 MB of memory in use. ENERGY: 7241000 581.1526 1782.8324 1714.9190 101.9241 -212280.5237 18308.4241 0.0000 0.0000 34564.1591 -155227.1124 299.7583 -189791.2715 -155129.5684 299.9843 -33.5968 4.2676 562015.5751 6.6949 6.7963 PRESSURE: 7242000 -57.588 -72.077 -42.0399 -72.078 199.732 -71.597 -42.0398 -71.5974 -78.1039 GPRESSURE: 7242000 -41.7258 -114.011 -25.2845 -18.6977 202.148 -90.4873 32.5272 -65.3446 -1.03691 PRESSAVG: 7242000 41.8199 11.2619 -6.26204 11.2619 -12.2547 -14.2477 -6.26203 -14.2478 -20.6907 GPRESSAVG: 7242000 41.8531 11.3335 -5.79607 11.3743 -12.437 -14.8203 -6.47173 -13.6142 -20.881 TIMING: 7242000 CPU: 19070.6, 0.00257208/step Wall: 19070.6, 0.00257208/step, 1.9705 hours remaining, 210.183594 MB of memory in use. ENERGY: 7242000 586.4845 1753.1012 1723.6652 112.5800 -212249.0891 18167.9652 0.0000 0.0000 34688.0333 -155217.2596 300.8326 -189905.2929 -155119.9426 299.7840 21.3468 53.1285 562412.4273 2.9582 2.8450 PRESSURE: 7243000 39.8832 -82.9058 34.0388 -82.9059 -92.5778 -84.6966 34.0388 -84.697 12.1402 GPRESSURE: 7243000 65.6017 -82.1801 75.653 -22.5593 -23.2435 -56.3071 28.4302 -46.7925 -0.694409 PRESSAVG: 7243000 18.6409 -18.2498 12.2447 -18.2498 -23.3804 -14.8558 12.2448 -14.8559 -3.26166 GPRESSAVG: 7243000 18.6884 -17.8889 11.9673 -18.8083 -23.5898 -14.6551 12.496 -15.389 -3.1818 TIMING: 7243000 CPU: 19073.1, 0.00257404/step Wall: 19073.1, 0.00257404/step, 1.97128 hours remaining, 210.183594 MB of memory in use. ENERGY: 7243000 603.1673 1779.1877 1734.1440 96.0264 -212142.3128 18332.6587 0.0000 0.0000 34567.5698 -155029.5589 299.7879 -189597.1287 -154940.4375 299.8113 -13.5181 13.8879 563144.0331 -2.6670 -2.6944 PRESSURE: 7244000 -87.6834 -176.112 -44.2079 -176.113 280.331 54.2122 -44.2076 54.2139 85.2502 GPRESSURE: 7244000 -40.2646 -176.993 -58.3005 -179 290.296 -1.76037 -6.13066 21.7365 127.67 PRESSAVG: 7244000 0.144782 3.21997 10.9728 3.21997 9.92629 -5.68788 10.9729 -5.68791 0.882668 GPRESSAVG: 7244000 0.0162175 2.88809 11.2231 3.81824 10.0412 -5.64335 10.6144 -5.78423 0.839598 TIMING: 7244000 CPU: 19075.7, 0.0025848/step Wall: 19075.7, 0.0025848/step, 1.97881 hours remaining, 210.183594 MB of memory in use. ENERGY: 7244000 586.5704 1782.0004 1691.0582 98.4255 -211876.4341 18369.1749 0.0000 0.0000 34487.6004 -154861.6043 299.0944 -189349.2047 -154766.5408 300.4962 92.6327 125.9004 562748.4744 3.6512 3.6323 LDB: ============= START OF LOAD BALANCING ============== 19079.6 LDB: ============== END OF LOAD BALANCING =============== 19079.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19079.6 LDB: ============= START OF LOAD BALANCING ============== 19079.9 LDB: Largest compute 5796 load 0.019805 is 16.6% of average load 0.119655 LDB: Average compute 0.001345 is 1.1% of average load 0.119655 LDB: TIME 19079.9 LOAD: AVG 0.119655 MAX 0.162705 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 210.199 MB LDB: TIME 19079.9 LOAD: AVG 0.119655 MAX 0.162705 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.383 MB LDB: TIME 19079.9 LOAD: AVG 0.119655 MAX 0.162705 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.383 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19079.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19079.9 PRESSURE: 7245000 50.2623 27.0259 -25.6003 27.0251 -65.0439 23.0379 -25.6009 23.0383 -106.425 GPRESSURE: 7245000 83.1486 148.667 26.726 38.5399 -61.9011 152.973 39.4507 -72.7293 -38.9338 PRESSAVG: 7245000 16.8794 -19.283 26.7806 -19.283 -22.289 14.7524 26.7806 14.7524 -9.43304 GPRESSAVG: 7245000 16.8084 -19.3943 26.4447 -19.4281 -22.3137 14.9246 27.0471 14.7007 -9.44465 TIMING: 7245000 CPU: 19078.3, 0.00258605/step Wall: 19078.3, 0.00258605/step, 1.97905 hours remaining, 208.328125 MB of memory in use. ENERGY: 7245000 609.3579 1729.8966 1702.3779 96.6778 -212204.8965 18261.8277 0.0000 0.0000 34504.9937 -155299.7650 299.2452 -189804.7586 -155202.9928 300.0668 -40.4021 -5.8954 562438.8118 -4.9476 -4.9833 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7245000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7245000 WRITING COORDINATES TO RESTART FILE AT STEP 7245000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7245000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7246000 -21.7021 250.5 124.363 250.502 -132.996 156.159 124.363 156.16 43.763 GPRESSURE: 7246000 12.7255 234.484 210.522 252.545 -66.7651 183.563 133.139 148.198 49.5503 PRESSAVG: 7246000 19.7783 25.0532 4.20229 25.0532 5.83732 2.36563 4.20229 2.36565 -29.6627 GPRESSAVG: 7246000 20.0536 25.4966 4.58438 25.1634 5.91089 2.6289 3.74455 2.0419 -29.9476 TIMING: 7246000 CPU: 19080.9, 0.00260113/step Wall: 19080.9, 0.00260113/step, 1.98987 hours remaining, 208.328125 MB of memory in use. ENERGY: 7246000 613.1637 1769.7292 1710.0708 101.7366 -211956.1518 18200.9964 0.0000 0.0000 34703.9366 -154856.5184 300.9705 -189560.4550 -154760.5680 299.9884 -36.9785 -1.4964 560560.8814 -1.3490 -1.3277 PRESSURE: 7247000 -179.37 -84.2045 -119.852 -84.2057 -113.852 -138.606 -119.853 -138.607 -100.288 GPRESSURE: 7247000 -145.648 -67.6538 -120.324 23.957 -76.3509 -126.748 -176.254 -83.5345 -87.0597 PRESSAVG: 7247000 1.42241 -20.7666 17.6477 -20.7666 -28.5878 1.79737 17.6476 1.79738 11.0604 GPRESSAVG: 7247000 1.17637 -21.0358 17.2268 -20.9978 -28.649 1.6575 17.8721 1.92911 11.3071 TIMING: 7247000 CPU: 19083.5, 0.0025782/step Wall: 19083.5, 0.0025782/step, 1.97161 hours remaining, 208.328125 MB of memory in use. ENERGY: 7247000 597.5009 1818.3166 1716.2868 106.2166 -211884.3345 18139.6514 0.0000 0.0000 34393.7338 -155112.6286 298.2803 -189506.3624 -155021.8678 299.6597 -131.1700 -103.0195 562526.6890 -5.3684 -5.3885 PRESSURE: 7248000 -18.9576 -21.6182 82.0601 -21.6177 27.6908 9.7398 82.0592 9.74024 -27.0288 GPRESSURE: 7248000 56.2844 4.51023 49.7019 -66.6739 24.3601 -101.783 155.721 19.5193 -5.078 PRESSAVG: 7248000 10.4218 20.0097 7.25459 20.0097 12.9121 13.6892 7.25457 13.6893 -25.6933 GPRESSAVG: 7248000 10.7127 20.1557 6.90668 19.7401 12.8609 13.3307 7.89296 14.0212 -25.5626 TIMING: 7248000 CPU: 19086, 0.00257279/step Wall: 19086, 0.00257279/step, 1.96676 hours remaining, 208.531250 MB of memory in use. ENERGY: 7248000 614.8914 1763.5835 1717.7655 105.3254 -212339.5977 18269.0563 0.0000 0.0000 34362.7461 -155506.2296 298.0116 -189868.9757 -155410.9538 298.8462 -6.0985 25.1889 561576.2457 -0.7865 -0.6630 LDB: ============= START OF LOAD BALANCING ============== 19090 LDB: ============== END OF LOAD BALANCING =============== 19090 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19090 LDB: ============= START OF LOAD BALANCING ============== 19090.2 LDB: Largest compute 5786 load 0.020788 is 17.4% of average load 0.119618 LDB: Average compute 0.001348 is 1.1% of average load 0.119618 LDB: TIME 19090.2 LOAD: AVG 0.119618 MAX 0.165519 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.816 MB LDB: TIME 19090.2 LOAD: AVG 0.119618 MAX 0.165519 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.82 MB LDB: TIME 19090.2 LOAD: AVG 0.119618 MAX 0.165519 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.82 MB LDB: ============== END OF LOAD BALANCING =============== 19090.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19090.2 PRESSURE: 7249000 -9.70893 -112.072 158.552 -112.072 -96.2666 30.5743 158.552 30.5742 30.9998 GPRESSURE: 7249000 -22.6072 -101.932 173.715 -105.654 -31.086 21.9668 173.596 78.7655 66.8432 PRESSAVG: 7249000 -32.2428 -10.8357 3.62957 -10.8357 13.4138 13.3533 3.62959 13.3533 18.1563 GPRESSAVG: 7249000 -32.3512 -10.7566 3.63701 -10.7717 13.326 13.4635 3.32548 13.5878 18.3051 TIMING: 7249000 CPU: 19088.6, 0.00257557/step Wall: 19088.6, 0.00257557/step, 1.96816 hours remaining, 209.023438 MB of memory in use. ENERGY: 7249000 605.4498 1817.9710 1721.7579 111.7332 -212354.2412 18135.3277 0.0000 0.0000 34638.8724 -155323.1292 300.4063 -189962.0017 -155234.9979 299.2328 -24.9919 4.3833 560263.0357 -0.2242 -0.2400 PRESSURE: 7250000 79.8324 -100.676 119.271 -100.675 294.947 0.759197 119.272 0.759217 35.1279 GPRESSURE: 7250000 114.954 -135.115 108.743 -126.388 325.757 -13.6553 78.4594 -5.48165 63.7948 PRESSAVG: 7250000 -20.34 2.53235 -29.104 2.53231 -10.4825 -15.0812 -29.104 -15.0812 35.7554 GPRESSAVG: 7250000 -20.3708 2.66301 -28.5177 2.77306 -10.1147 -15.0128 -29.3822 -15.3974 35.5748 TIMING: 7250000 CPU: 19091.2, 0.00258501/step Wall: 19091.2, 0.00258501/step, 1.97466 hours remaining, 209.023438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7250000 645.9428 1737.5758 1719.5622 104.2703 -212254.9931 18324.1963 0.0000 0.0000 34615.5017 -155107.9440 300.2036 -189723.4457 -155011.9498 299.9693 136.6356 168.1687 560149.1968 1.6443 1.6964 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7250000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7250000 WRITING COORDINATES TO RESTART FILE AT STEP 7250000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7250000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7251000 -216.516 -1.88668 138.353 -1.88666 -60.8464 55.6022 138.354 55.6012 -111.571 GPRESSURE: 7251000 -174.315 51.0318 84.2012 -42.5648 -43.9619 76.2748 171.282 42.5971 -61.4528 PRESSAVG: 7251000 -4.2669 -5.61321 11.4882 -5.6132 25.9478 3.38986 11.4882 3.38985 -0.992132 GPRESSAVG: 7251000 -4.31112 -5.62369 11.6199 -5.88883 25.9785 3.64096 11.2443 3.31685 -0.729219 TIMING: 7251000 CPU: 19094.1, 0.00287258/step Wall: 19094.1, 0.00287258/step, 2.19354 hours remaining, 209.023438 MB of memory in use. ENERGY: 7251000 602.0140 1770.0290 1730.8718 102.3790 -211920.7412 17910.7357 0.0000 0.0000 34526.0018 -155278.7101 299.4274 -189804.7119 -155178.1356 299.8851 -129.6443 -93.2434 562868.6015 6.8963 6.9794 PRESSURE: 7252000 -44.0595 -60.5122 6.21157 -60.5134 -10.7603 -151.992 6.21241 -151.992 2.42854 GPRESSURE: 7252000 -30.9347 -151.775 -63.6006 -87.7495 65.6263 -136.068 -14.7146 -188.833 14.2712 PRESSAVG: 7252000 -32.0103 28.8875 27.8408 28.8875 20.293 -20.1465 27.8408 -20.1465 3.36418 GPRESSAVG: 7252000 -31.742 28.8359 27.1306 28.8075 20.0996 -19.7172 28.1968 -20.055 3.24185 TIMING: 7252000 CPU: 19096.6, 0.00256796/step Wall: 19096.6, 0.00256796/step, 1.96021 hours remaining, 209.023438 MB of memory in use. ENERGY: 7252000 586.6095 1799.6821 1706.7798 103.2415 -212256.0859 18194.6684 0.0000 0.0000 34506.9960 -155358.1087 299.2626 -189865.1047 -155260.4741 298.6971 -17.4637 16.3209 560888.4490 -2.7844 -2.8002 LDB: ============= START OF LOAD BALANCING ============== 19100.6 LDB: ============== END OF LOAD BALANCING =============== 19100.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19100.6 LDB: ============= START OF LOAD BALANCING ============== 19100.8 LDB: Largest compute 5795 load 0.021917 is 18.3% of average load 0.119549 LDB: Average compute 0.001350 is 1.1% of average load 0.119549 LDB: TIME 19100.8 LOAD: AVG 0.119549 MAX 0.164654 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 210.184 MB LDB: TIME 19100.8 LOAD: AVG 0.119549 MAX 0.164654 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.203 MB LDB: TIME 19100.8 LOAD: AVG 0.119549 MAX 0.164654 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.203 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19100.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19100.8 PRESSURE: 7253000 1.41059 110.213 -170.447 110.212 -240.652 22.6195 -170.447 22.6213 -49.97 GPRESSURE: 7253000 -10.2227 75.6741 -166.455 95.0743 -181.396 9.01608 -179.07 52.7176 5.02819 PRESSAVG: 7253000 -10.6141 -7.27615 -17.4672 -7.27614 -4.77722 15.6879 -17.4672 15.6879 18.1007 GPRESSAVG: 7253000 -10.8469 -7.47824 -17.001 -7.0339 -4.47817 15.0559 -17.5086 15.5302 18.1051 TIMING: 7253000 CPU: 19099.3, 0.00261399/step Wall: 19099.3, 0.00261399/step, 1.99462 hours remaining, 208.589844 MB of memory in use. ENERGY: 7253000 654.5125 1789.2858 1711.3528 93.2958 -212446.3511 18357.9125 0.0000 0.0000 34427.8634 -155412.1284 298.5763 -189839.9917 -155321.7564 299.1117 -96.4039 -62.1968 561871.8455 0.9032 0.9267 PRESSURE: 7254000 -191.575 152.529 -75.5116 152.529 -59.7116 28.4505 -75.5118 28.4487 -173.263 GPRESSURE: 7254000 -173.89 120.975 -80.6972 205.151 -21.6436 4.95862 -107.176 22.2503 -137.168 PRESSAVG: 7254000 25.3606 2.53534 -11.1763 2.53533 -28.1561 -13.3356 -11.1763 -13.3357 8.71728 GPRESSAVG: 7254000 25.6533 2.76286 -11.5419 2.6015 -28.3603 -12.9167 -11.2901 -13.312 8.72874 TIMING: 7254000 CPU: 19101.8, 0.00256749/step Wall: 19101.8, 0.00256749/step, 1.95842 hours remaining, 208.660156 MB of memory in use. ENERGY: 7254000 574.6118 1831.2712 1706.2425 105.8517 -212191.9163 17973.3069 0.0000 0.0000 34918.7488 -155081.8833 302.8335 -190000.6321 -154980.0458 299.6801 -141.5163 -110.9006 561163.5167 1.9740 2.0073 PRESSURE: 7255000 28.2477 84.2661 42.9948 84.2663 -60.3058 -18.7198 42.9942 -18.7184 143.386 GPRESSURE: 7255000 91.0031 128.263 81.6514 96.1303 -50.7411 -52.8848 -12.8684 -107.293 156.363 PRESSAVG: 7255000 0.414141 32.0341 29.6564 32.0341 5.42914 15.6943 29.6564 15.6943 4.34646 GPRESSAVG: 7255000 0.357379 31.7655 30.0033 31.7845 5.43879 15.4919 29.3757 15.622 4.3717 TIMING: 7255000 CPU: 19104.4, 0.00257034/step Wall: 19104.4, 0.00257034/step, 1.95989 hours remaining, 208.695312 MB of memory in use. ENERGY: 7255000 594.2865 1756.9462 1721.9947 111.1543 -211766.1862 18335.9143 0.0000 0.0000 34664.5636 -154581.3265 300.6291 -189245.8901 -154491.3567 300.7495 37.1092 65.5416 561921.8614 3.3966 3.3893 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7255000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7255000 WRITING COORDINATES TO RESTART FILE AT STEP 7255000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7255000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7256000 91.8309 200.28 -78.5725 200.28 101.178 -170.94 -78.5724 -170.94 234.079 GPRESSURE: 7256000 173.618 200.782 -103.016 176.287 119.316 -167.276 -70.6381 -179.049 236.162 PRESSAVG: 7256000 1.74648 7.1687 15.8166 7.16874 -7.42146 2.56518 15.8166 2.56515 0.60579 GPRESSAVG: 7256000 1.84466 7.16151 15.6239 7.19106 -7.66406 2.1812 16.3656 2.66592 0.708894 TIMING: 7256000 CPU: 19107, 0.00260414/step Wall: 19107, 0.00260414/step, 1.98494 hours remaining, 208.695312 MB of memory in use. ENERGY: 7256000 571.5724 1807.2678 1702.4871 99.2972 -212029.5179 18298.8015 0.0000 0.0000 34762.7648 -154787.3271 301.4807 -189550.0919 -154700.2009 301.3255 142.3628 176.3650 560603.5471 -1.6897 -1.7035 LDB: ============= START OF LOAD BALANCING ============== 19110.9 LDB: ============== END OF LOAD BALANCING =============== 19110.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19110.9 LDB: ============= START OF LOAD BALANCING ============== 19111.2 LDB: Largest compute 5795 load 0.019378 is 16.2% of average load 0.119557 LDB: Average compute 0.001345 is 1.1% of average load 0.119557 LDB: TIME 19111.2 LOAD: AVG 0.119557 MAX 0.168151 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.289 MB LDB: TIME 19111.2 LOAD: AVG 0.119557 MAX 0.168151 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.359 MB LDB: TIME 19111.2 LOAD: AVG 0.119557 MAX 0.168151 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.359 MB LDB: ============== END OF LOAD BALANCING =============== 19111.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19111.2 PRESSURE: 7257000 -240.873 90.2561 133.794 90.2554 -194.384 135.334 133.794 135.334 -112.137 GPRESSURE: 7257000 -202.135 140.052 204.087 50.7229 -171.036 80.0835 101.578 262.128 -62.3795 PRESSAVG: 7257000 -26.0743 26.4876 -6.42714 26.4876 9.83491 18.9729 -6.42719 18.9729 15.4938 GPRESSAVG: 7257000 -26.1731 26.2638 -6.24632 26.6773 9.9219 19.0082 -6.13099 19.2162 15.6722 TIMING: 7257000 CPU: 19109.6, 0.00258574/step Wall: 19109.6, 0.00258574/step, 1.97019 hours remaining, 208.171875 MB of memory in use. ENERGY: 7257000 615.7149 1780.8626 1690.3414 96.2125 -212443.2271 18243.4843 0.0000 0.0000 34570.8822 -155445.7292 299.8166 -190016.6114 -155351.8270 299.7468 -182.4645 -145.1833 562303.8621 -0.2485 -0.1930 PRESSURE: 7258000 -190.943 -70.3542 78.5272 -70.3526 84.4933 51.3374 78.5275 51.3364 222.801 GPRESSURE: 7258000 -104.826 26.7945 73.1425 -171.16 68.0983 79.2404 90.0165 67.5282 251.04 PRESSAVG: 7258000 -11.7754 -36.0672 -7.87423 -36.0672 33.0262 -40.8314 -7.8743 -40.8314 -19.5317 GPRESSAVG: 7258000 -11.5315 -35.7705 -7.9683 -36.0452 32.6725 -40.9019 -8.04895 -40.9586 -19.4789 TIMING: 7258000 CPU: 19112.2, 0.00256918/step Wall: 19112.2, 0.00256918/step, 1.95686 hours remaining, 208.171875 MB of memory in use. ENERGY: 7258000 626.7753 1788.7821 1708.6541 102.6216 -212145.2005 18359.2820 0.0000 0.0000 34296.9562 -155262.1293 297.4410 -189559.0854 -155171.3393 300.0255 38.7840 71.4374 561547.1447 0.5730 0.5540 PRESSURE: 7259000 -129.555 -177.372 -111.933 -177.372 72.0498 60.5925 -111.932 60.5933 290.865 GPRESSURE: 7259000 -56.5517 -193.28 -113.161 -205.109 66.3209 59.5873 -153.067 20.8634 313.935 PRESSAVG: 7259000 -1.34374 -25.7651 26.4032 -25.7652 4.27015 -8.2514 26.4031 -8.25136 8.48687 GPRESSAVG: 7259000 -1.39788 -25.9305 26.5522 -25.4273 4.49927 -8.43669 26.0014 -8.65522 8.67307 TIMING: 7259000 CPU: 19114.7, 0.00257516/step Wall: 19114.7, 0.00257516/step, 1.9607 hours remaining, 208.171875 MB of memory in use. ENERGY: 7259000 619.2628 1755.5324 1697.9011 98.2640 -212520.9044 18476.0078 0.0000 0.0000 34630.8703 -155243.0660 300.3369 -189873.9363 -155150.9271 299.5570 77.7866 107.9014 562403.2963 3.8044 3.9248 PRESSURE: 7260000 -398.361 150.451 -46.7719 150.45 -158.346 121.264 -46.7726 121.264 17.3641 GPRESSURE: 7260000 -279.857 175.903 -81.637 136.473 -195.139 104.04 -87.3321 82.9382 34.9309 PRESSAVG: 7260000 18.0291 -24.084 14.7648 -24.084 -19.274 14.8744 14.7648 14.8743 16.5437 GPRESSAVG: 7260000 18.3993 -23.7194 14.9895 -23.7785 -19.4898 15.6783 14.7679 14.4392 16.2365 TIMING: 7260000 CPU: 19117.3, 0.00257175/step Wall: 19117.3, 0.00257175/step, 1.95739 hours remaining, 208.171875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7260000 625.8569 1804.9642 1702.3680 96.8604 -212292.7630 18164.0698 0.0000 0.0000 34605.8974 -155292.7463 300.1203 -189898.6437 -155195.0466 299.6356 -179.7809 -146.6883 561158.5945 5.0996 5.0487 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7260000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7260000 WRITING COORDINATES TO RESTART FILE AT STEP 7260000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7260000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 19121.3 LDB: ============== END OF LOAD BALANCING =============== 19121.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19121.3 LDB: ============= START OF LOAD BALANCING ============== 19121.5 LDB: Largest compute 5795 load 0.019242 is 16.1% of average load 0.119659 LDB: Average compute 0.001351 is 1.1% of average load 0.119659 LDB: TIME 19121.5 LOAD: AVG 0.119659 MAX 0.166225 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.047 MB LDB: TIME 19121.5 LOAD: AVG 0.119659 MAX 0.166225 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.121 MB LDB: TIME 19121.5 LOAD: AVG 0.119659 MAX 0.166225 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.121 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19121.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19121.5 PRESSURE: 7261000 -53.8343 -64.746 -4.69767 -64.7449 -206.303 34.5527 -4.69729 34.5533 179.519 GPRESSURE: 7261000 -46.6428 -89.1241 10.0534 -104.849 -110.781 77.9508 28.2134 14.9499 169.72 PRESSAVG: 7261000 11.8778 -16.9354 35.343 -16.9354 -17.1143 -11.39 35.343 -11.39 9.49858 GPRESSAVG: 7261000 11.7633 -17.2705 35.1206 -17.1718 -17.1941 -11.8964 35.3317 -10.9652 9.44196 TIMING: 7261000 CPU: 19119.9, 0.00261042/step Wall: 19119.9, 0.00261042/step, 1.9861 hours remaining, 207.285156 MB of memory in use. ENERGY: 7261000 592.8642 1840.1474 1701.8578 110.0789 -212462.0258 18242.6727 0.0000 0.0000 34430.4141 -155543.9907 298.5984 -189974.4048 -155449.4209 298.8154 -26.8730 4.0988 562085.1751 1.4207 1.3370 PRESSURE: 7262000 -16.9149 53.7797 -83.7731 53.7788 -16.5021 -100.453 -83.7747 -100.453 -32.9987 GPRESSURE: 7262000 30.222 70.4173 -72.6494 -22.3517 -2.21199 -87.0613 -71.3678 -63.153 3.39911 PRESSAVG: 7262000 -20.9523 23.4878 10.675 23.4878 -13.741 3.08212 10.6749 3.08217 48.9875 GPRESSAVG: 7262000 -21.0062 23.5325 10.0765 23.242 -13.7325 3.19212 11.0512 3.27161 49.0431 TIMING: 7262000 CPU: 19122.5, 0.00256864/step Wall: 19122.5, 0.00256864/step, 1.9536 hours remaining, 207.285156 MB of memory in use. ENERGY: 7262000 576.3943 1746.5188 1700.2743 93.8797 -212409.3169 18188.8726 0.0000 0.0000 34520.6607 -155582.7164 299.3811 -190103.3771 -155490.1260 298.7903 -22.1386 10.4697 559861.2504 4.7647 4.7681 PRESSURE: 7263000 -44.2327 119.628 76.9288 119.629 -75.7951 36.1487 76.9289 36.15 -0.238857 GPRESSURE: 7263000 -72.5465 64.3878 36.7457 165.496 -6.30314 25.4193 129.043 30.3384 54.6097 PRESSAVG: 7263000 -15.3521 10.5911 41.5117 10.5911 -9.05122 2.8443 41.5117 2.84433 4.42633 GPRESSAVG: 7263000 -15.4184 10.4199 41.7112 10.8447 -9.19855 3.01944 41.396 2.53319 4.45852 TIMING: 7263000 CPU: 19125.1, 0.00257331/step Wall: 19125.1, 0.00257331/step, 1.95643 hours remaining, 207.285156 MB of memory in use. ENERGY: 7263000 593.9056 1759.6924 1695.3547 93.2057 -212576.7906 18423.7034 0.0000 0.0000 34334.2138 -155676.7150 297.7641 -190010.9288 -155593.0484 297.9252 -40.0889 -8.0800 562085.9716 -6.6590 -6.7195 PRESSURE: 7264000 -80.792 -70.8926 24.3748 -70.8933 52.0044 60.7114 24.3745 60.7121 49.8502 GPRESSURE: 7264000 -74.4541 -26.7925 6.7968 -86.8299 128.179 -2.93465 133.245 -36.5019 61.3752 PRESSAVG: 7264000 -35.5355 -24.0869 24.0273 -24.0869 4.94267 -28.6604 24.0273 -28.6604 24.8515 GPRESSAVG: 7264000 -35.7026 -24.3618 24.5829 -23.9031 5.14367 -28.6418 23.9268 -28.8413 24.7327 TIMING: 7264000 CPU: 19127.6, 0.00257297/step Wall: 19127.6, 0.00257297/step, 1.95546 hours remaining, 207.285156 MB of memory in use. ENERGY: 7264000 593.9511 1796.4733 1711.2006 102.1619 -212433.5162 18356.5592 0.0000 0.0000 34399.7332 -155473.4369 298.3323 -189873.1701 -155387.3076 298.2449 7.0209 38.3666 562364.6647 -1.9138 -1.9421 LDB: ============= START OF LOAD BALANCING ============== 19131.6 LDB: ============== END OF LOAD BALANCING =============== 19131.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19131.6 LDB: ============= START OF LOAD BALANCING ============== 19131.8 LDB: Largest compute 5786 load 0.019872 is 16.6% of average load 0.119546 LDB: Average compute 0.001349 is 1.1% of average load 0.119546 LDB: TIME 19131.8 LOAD: AVG 0.119546 MAX 0.168771 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.559 MB LDB: TIME 19131.8 LOAD: AVG 0.119546 MAX 0.168771 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.762 MB LDB: TIME 19131.8 LOAD: AVG 0.119546 MAX 0.168771 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.762 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19131.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19131.8 PRESSURE: 7265000 105.488 -72.1495 55.4806 -72.1488 -60.041 167.994 55.4797 167.995 -397.113 GPRESSURE: 7265000 175.943 -38.1418 -20.8066 -121.145 -84.2756 46.3219 89.9645 288.903 -336.02 PRESSAVG: 7265000 23.5984 6.68102 15.2734 6.68102 -20.1898 27.3797 15.2734 27.3797 7.56489 GPRESSAVG: 7265000 23.8788 6.79796 15.5006 6.53089 -20.4871 27.1118 15.1899 27.6156 7.68588 TIMING: 7265000 CPU: 19130.2, 0.00258853/step Wall: 19130.2, 0.00258853/step, 1.96657 hours remaining, 207.617188 MB of memory in use. ENERGY: 7265000 602.8235 1801.3545 1674.3230 103.4124 -212071.0514 17985.3486 0.0000 0.0000 34589.0843 -155314.7050 299.9745 -189903.7893 -155224.8898 299.0041 -117.2218 -81.4506 561825.4692 3.6578 3.6925 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7265000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7265000 WRITING COORDINATES TO RESTART FILE AT STEP 7265000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7265000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7266000 -237.304 8.21941 28.8397 8.22028 -262.887 -28.886 28.8392 -28.8866 -231.826 GPRESSURE: 7266000 -202.048 52.1622 17.2255 53.7012 -209.663 -24.1578 22.7182 -44.2853 -220.759 PRESSAVG: 7266000 -2.34644 29.1057 -21.1801 29.1057 0.966872 1.2149 -21.1801 1.21492 1.87955 GPRESSAVG: 7266000 -2.20506 28.8937 -21.9002 29.1401 0.85239 1.06933 -21.0154 1.12764 1.7664 TIMING: 7266000 CPU: 19133, 0.00274044/step Wall: 19133, 0.00274044/step, 2.08121 hours remaining, 207.820312 MB of memory in use. ENERGY: 7266000 610.0741 1791.6556 1707.5103 100.4659 -212146.6169 18037.7918 0.0000 0.0000 34633.8702 -155265.2490 300.3629 -189899.1191 -155172.8013 299.1133 -244.0054 -210.8235 564000.4061 0.1667 0.1379 PRESSURE: 7267000 -146.155 66.8083 44.2931 66.8079 -107.509 -22.7465 44.2924 -22.7462 -312.963 GPRESSURE: 7267000 -125.732 -6.0511 -2.06746 58.2972 -54.016 -21.4741 -19.6249 3.34104 -271.953 PRESSAVG: 7267000 6.96456 -12.177 -2.03551 -12.177 -23.2292 11.3654 -2.03552 11.3653 6.11083 GPRESSAVG: 7267000 6.78219 -12.2129 -1.8363 -12.3795 -23.097 11.4341 -2.0769 11.3004 6.16058 TIMING: 7267000 CPU: 19135.5, 0.00257765/step Wall: 19135.5, 0.00257765/step, 1.95686 hours remaining, 207.820312 MB of memory in use. ENERGY: 7267000 586.0339 1829.3196 1688.0462 99.9243 -212573.1833 18182.0212 0.0000 0.0000 34479.5142 -155708.3238 299.0242 -190187.8380 -155609.4072 299.0676 -188.8757 -150.5671 562934.9637 -3.3846 -3.3848 PRESSURE: 7268000 -6.3804 -28.1139 -119.575 -28.1135 -3.57846 4.64922 -119.576 4.64903 -124.044 GPRESSURE: 7268000 30.8174 15.6624 -159.214 -29.5658 -5.74109 43.3541 -87.5979 25.9946 -53.0806 PRESSAVG: 7268000 38.8048 -29.1085 -26.0421 -29.1084 -2.70303 15.0786 -26.0421 15.0787 -25.5221 GPRESSAVG: 7268000 38.471 -29.5693 -26.215 -28.861 -2.60578 14.6319 -25.9315 15.5737 -25.508 TIMING: 7268000 CPU: 19138.1, 0.00257777/step Wall: 19138.1, 0.00257777/step, 1.95624 hours remaining, 207.820312 MB of memory in use. ENERGY: 7268000 642.0105 1814.3212 1687.4138 101.3703 -212595.6210 18390.1774 0.0000 0.0000 34390.2618 -155570.0660 298.2502 -189960.3278 -155479.0001 298.7891 -44.6677 -9.3348 560695.6019 3.5266 3.4524 LDB: ============= START OF LOAD BALANCING ============== 19142 LDB: ============== END OF LOAD BALANCING =============== 19142 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19142 LDB: ============= START OF LOAD BALANCING ============== 19142.3 LDB: Largest compute 5795 load 0.019371 is 16.2% of average load 0.119612 LDB: Average compute 0.001352 is 1.1% of average load 0.119612 LDB: TIME 19142.3 LOAD: AVG 0.119612 MAX 0.165991 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.582 MB LDB: TIME 19142.3 LOAD: AVG 0.119612 MAX 0.165991 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.582 MB LDB: TIME 19142.3 LOAD: AVG 0.119612 MAX 0.165991 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.582 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19142.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19142.3 PRESSURE: 7269000 -112.963 -84.1451 -115 -84.1458 -96.4894 131.986 -115 131.986 -254.384 GPRESSURE: 7269000 -53.1348 -83.4621 -54.3099 -29.4839 -91.482 128.675 -103.563 193.902 -220.043 PRESSAVG: 7269000 0.9718 -10.7398 -31.1724 -10.7399 -6.92884 5.57946 -31.1724 5.57945 28.9022 GPRESSAVG: 7269000 1.24976 -10.6956 -30.5913 -10.0968 -7.15388 5.87893 -31.9647 5.29805 28.8592 TIMING: 7269000 CPU: 19140.7, 0.00258422/step Wall: 19140.7, 0.00258422/step, 1.96042 hours remaining, 207.816406 MB of memory in use. ENERGY: 7269000 583.3058 1774.0688 1692.4942 108.2657 -211978.3654 18001.0863 0.0000 0.0000 34284.3046 -155534.8400 297.3313 -189819.1446 -155451.7108 299.2927 -154.6122 -121.5533 561490.2217 7.6484 7.6517 PRESSURE: 7270000 -68.2061 133.115 -24.8173 133.115 -18.7657 -243.07 -24.8182 -243.07 36.9319 GPRESSURE: 7270000 -63.7623 128.037 -106.908 149.411 33.325 -251.195 -23.2246 -200.252 82.2846 PRESSAVG: 7270000 30.3646 -7.98821 -1.8117 -7.98821 -44.7146 13.1442 -1.81172 13.1442 7.7454 GPRESSAVG: 7270000 30.2346 -7.61477 -2.27322 -8.75696 -44.3244 13.3364 -1.33545 13.0636 7.37065 TIMING: 7270000 CPU: 19143.3, 0.00257052/step Wall: 19143.3, 0.00257052/step, 1.94931 hours remaining, 208.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7270000 603.1294 1775.8138 1712.6720 109.9201 -212154.0806 18165.9268 0.0000 0.0000 34263.2444 -155523.3740 297.1486 -189786.6184 -155427.6451 299.0918 -16.6800 17.2825 561959.3350 -2.2016 -2.2397 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7270000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7270000 WRITING COORDINATES TO RESTART FILE AT STEP 7270000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7270000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7271000 -127.93 36.4176 72.4739 36.4179 86.2268 -116.579 72.4739 -116.579 356.13 GPRESSURE: 7271000 -76.1932 -47.1676 32.6906 -33.0035 116.639 -137.752 -59.3336 -71.4598 369.664 PRESSAVG: 7271000 3.76428 28.509 -8.42566 28.509 -21.3462 19.0057 -8.42568 19.0057 32.7285 GPRESSAVG: 7271000 3.53594 28.4268 -8.43908 28.8989 -21.4523 19.5041 -8.72824 18.5858 32.9092 TIMING: 7271000 CPU: 19145.9, 0.00260801/step Wall: 19145.9, 0.00260801/step, 1.97702 hours remaining, 208.164062 MB of memory in use. ENERGY: 7271000 570.7486 1733.6290 1706.1854 103.1779 -212342.3275 18367.1431 0.0000 0.0000 34514.9970 -155346.4465 299.3320 -189861.4435 -155246.1124 298.8831 104.8086 136.7031 561193.9070 5.0489 4.9976 PRESSURE: 7272000 -176.587 136.208 -4.44362 136.207 -165.853 62.9923 -4.44414 62.9928 -169.038 GPRESSURE: 7272000 -184.808 147.982 45.0213 190.6 -100.19 12.0747 31.606 7.14102 -127.2 PRESSAVG: 7272000 -13.4295 15.9335 -28.5614 15.9335 -2.4313 -4.29234 -28.5614 -4.29232 7.59198 GPRESSAVG: 7272000 -13.689 15.5785 -28.502 15.8178 -2.37968 -4.63823 -27.9726 -3.97865 7.75436 TIMING: 7272000 CPU: 19148.4, 0.00256828/step Wall: 19148.4, 0.00256828/step, 1.94619 hours remaining, 208.164062 MB of memory in use. ENERGY: 7272000 626.4064 1812.8510 1692.9173 98.4298 -212030.3312 18101.9453 0.0000 0.0000 34390.1060 -155307.6753 298.2488 -189697.7814 -155216.8974 299.2451 -170.4927 -137.3995 563014.4950 -2.7563 -2.7715 LDB: ============= START OF LOAD BALANCING ============== 19152.4 LDB: ============== END OF LOAD BALANCING =============== 19152.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19152.4 LDB: ============= START OF LOAD BALANCING ============== 19152.6 LDB: Largest compute 5795 load 0.019443 is 16.3% of average load 0.119601 LDB: Average compute 0.001350 is 1.1% of average load 0.119601 LDB: TIME 19152.6 LOAD: AVG 0.119601 MAX 0.165691 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.047 MB LDB: TIME 19152.6 LOAD: AVG 0.119601 MAX 0.165691 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.125 MB LDB: TIME 19152.6 LOAD: AVG 0.119601 MAX 0.165691 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.125 MB LDB: ============== END OF LOAD BALANCING =============== 19152.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19152.6 PRESSURE: 7273000 -7.982 -156.739 111.026 -156.738 279.472 -36.9244 111.026 -36.9249 15.3597 GPRESSURE: 7273000 22.6956 -75.145 90.7369 -120.185 295.372 -57.7045 61.3963 25.3718 69.1695 PRESSAVG: 7273000 -57.0471 -4.62143 -6.12031 -4.62141 12.6695 -9.76712 -6.12029 -9.76717 38.8435 GPRESSAVG: 7273000 -56.8584 -4.41776 -5.82975 -4.73621 12.5166 -9.83653 -6.50672 -9.67464 38.8185 TIMING: 7273000 CPU: 19151, 0.00258256/step Wall: 19151, 0.00258256/step, 1.95629 hours remaining, 208.894531 MB of memory in use. ENERGY: 7273000 608.2764 1894.5217 1705.7796 95.7378 -212880.2190 18523.2340 0.0000 0.0000 34642.0364 -155410.6331 300.4337 -190052.6695 -155315.7792 299.0681 95.6165 129.0790 561968.4740 -1.8447 -1.8411 PRESSURE: 7274000 4.55837 -72.2281 -140.025 -72.2271 80.8509 -241.436 -140.025 -241.436 65.1286 GPRESSURE: 7274000 41.7071 -96.0504 -153.359 -43.3345 118.817 -266.13 -14.7835 -203.773 97.515 PRESSAVG: 7274000 9.16108 -35.0518 5.78969 -35.0518 -10.8609 -1.32818 5.7897 -1.32824 3.76019 GPRESSAVG: 7274000 9.10871 -34.8144 5.76921 -35.1344 -10.7182 -0.865571 5.97113 -1.52366 3.7285 TIMING: 7274000 CPU: 19153.6, 0.00256874/step Wall: 19153.6, 0.00256874/step, 1.9451 hours remaining, 208.960938 MB of memory in use. ENERGY: 7274000 597.7478 1789.7783 1682.1086 98.4759 -212490.1173 18449.1485 0.0000 0.0000 34726.4201 -155146.4380 301.1655 -189872.8581 -155048.6446 299.9372 50.1793 86.0131 562628.5719 0.6868 0.7063 PRESSURE: 7275000 66.8829 -93.7487 175.762 -93.7501 288.509 -53.2207 175.762 -53.2204 -187.959 GPRESSURE: 7275000 91.7379 -135.637 57.8746 12.5335 369.215 5.23611 237.854 -90.1544 -189.845 PRESSAVG: 7275000 -16.9243 8.61907 10.671 8.61909 21.2124 8.59528 10.671 8.59528 -0.537433 GPRESSAVG: 7275000 -16.9464 9.31144 10.3466 8.51603 21.0943 8.31828 10.7008 8.80057 -0.32255 TIMING: 7275000 CPU: 19156.2, 0.00257043/step Wall: 19156.2, 0.00257043/step, 1.94567 hours remaining, 208.960938 MB of memory in use. ENERGY: 7275000 596.1939 1788.4682 1703.1321 93.9364 -212510.9461 18340.4432 0.0000 0.0000 34472.1648 -155516.6075 298.9605 -189988.7723 -155422.8054 299.3818 55.8110 90.3694 561448.7860 1.2502 1.2751 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7275000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7275000 WRITING COORDINATES TO RESTART FILE AT STEP 7275000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7275000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7276000 40.6542 -178.538 -98.1495 -178.539 74.6191 62.9998 -98.1485 63.0012 221.264 GPRESSURE: 7276000 75.9551 -134.002 -36.2101 -201.365 132.37 97.1056 -201.069 99.4484 225.482 PRESSAVG: 7276000 -5.6017 11.378 -22.6153 11.3779 32.3595 0.526506 -22.6153 0.52652 -17.1771 GPRESSAVG: 7276000 -5.39793 11.1686 -22.3663 11.4782 32.2152 0.458098 -22.9037 0.436153 -17.3386 TIMING: 7276000 CPU: 19158.8, 0.00259035/step Wall: 19158.8, 0.00259035/step, 1.96003 hours remaining, 208.960938 MB of memory in use. ENERGY: 7276000 570.0249 1777.9257 1678.4897 106.2952 -212231.6347 18080.6870 0.0000 0.0000 34885.2891 -155132.9231 302.5433 -190018.2123 -155036.0815 299.5469 112.1790 144.6024 561143.8538 3.1936 3.1596 LDB: ============= START OF LOAD BALANCING ============== 19162.7 LDB: ============== END OF LOAD BALANCING =============== 19162.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19162.7 LDB: ============= START OF LOAD BALANCING ============== 19162.9 LDB: Largest compute 5795 load 0.019283 is 16.1% of average load 0.119538 LDB: Average compute 0.001345 is 1.1% of average load 0.119538 LDB: TIME 19162.9 LOAD: AVG 0.119538 MAX 0.166075 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.445 MB LDB: TIME 19162.9 LOAD: AVG 0.119538 MAX 0.166075 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.594 MB LDB: TIME 19162.9 LOAD: AVG 0.119538 MAX 0.166075 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.594 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19162.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19163 PRESSURE: 7277000 -89.374 -149.187 -49.2586 -149.187 -99.3803 -34.3187 -49.2588 -34.3175 229.828 GPRESSURE: 7277000 1.25411 -132.8 -57.9474 -138.489 -74.4344 -119.699 -32.3691 36.6346 227.854 PRESSAVG: 7277000 -32.4616 -24.1956 1.75777 -24.1955 38.8347 -1.90285 1.75782 -1.90282 -9.23567 GPRESSAVG: 7277000 -32.5384 -24.312 1.32715 -24.0558 38.7484 -2.07859 1.98424 -1.76171 -9.43728 TIMING: 7277000 CPU: 19161.3, 0.00258562/step Wall: 19161.3, 0.00258562/step, 1.95574 hours remaining, 209.218750 MB of memory in use. ENERGY: 7277000 591.9470 1773.5524 1706.4007 99.8408 -212477.4849 18357.8037 0.0000 0.0000 34830.1797 -155117.7607 302.0654 -189947.9404 -155023.3343 299.9567 13.6914 51.5579 562071.6775 -0.9542 -1.0758 PRESSURE: 7278000 85.3038 8.10621 11.9687 8.10577 70.6752 -14.0218 11.9683 -14.0203 83.3884 GPRESSURE: 7278000 160.877 70.5685 83.1363 10.4989 87.6241 11.7186 8.86889 -8.85884 85.2887 PRESSAVG: 7278000 -14.4871 -4.37196 -11.5297 -4.37194 -6.68352 23.9132 -11.5297 23.9132 22.554 GPRESSAVG: 7278000 -14.5922 -4.57099 -11.3415 -4.65563 -6.75865 23.9206 -11.6108 23.9098 22.7028 TIMING: 7278000 CPU: 19163.9, 0.00256976/step Wall: 19163.9, 0.00256976/step, 1.94303 hours remaining, 209.218750 MB of memory in use. ENERGY: 7278000 578.4898 1757.3453 1721.2477 103.3458 -212134.9674 18336.7124 0.0000 0.0000 34491.2127 -155146.6137 299.1257 -189637.8264 -155056.8939 299.3937 79.7891 111.2632 561723.2765 0.4611 0.4506 PRESSURE: 7279000 -131.614 15.7255 43.3869 15.726 228.02 -39.0374 43.3873 -39.0368 34.7655 GPRESSURE: 7279000 -99.5532 77.5125 100.084 -20.2949 235.408 -5.78226 79.3732 2.14542 86.036 PRESSAVG: 7279000 37.7574 -17.1399 -8.72293 -17.1399 -6.99064 -7.58903 -8.72294 -7.58898 -14.7319 GPRESSAVG: 7279000 37.4673 -17.0247 -8.79241 -16.8531 -6.61163 -7.29867 -8.77683 -7.65812 -14.842 TIMING: 7279000 CPU: 19166.5, 0.00256856/step Wall: 19166.5, 0.00256856/step, 1.9414 hours remaining, 209.308594 MB of memory in use. ENERGY: 7279000 606.6913 1795.2920 1742.9349 105.9812 -212663.1356 18354.7671 0.0000 0.0000 34567.3035 -155490.1655 299.7856 -190057.4690 -155391.2041 299.5734 43.7238 73.9637 561003.3943 5.3450 5.3379 PRESSURE: 7280000 -235.066 -197.48 -100.594 -197.481 -53.3238 42.6117 -100.594 42.6117 -81.0851 GPRESSURE: 7280000 -193.263 -128.151 -61.4728 -182.404 -30.5554 51.7028 -121.384 -47.0884 -54.705 PRESSAVG: 7280000 15.1156 10.3785 2.2396 10.3785 -17.2629 15.5538 2.2396 15.5538 7.14983 GPRESSAVG: 7280000 15.3989 10.7986 2.31077 10.1474 -17.7132 15.08 2.11463 15.0189 7.3117 TIMING: 7280000 CPU: 19169.1, 0.00257441/step Wall: 19169.1, 0.00257441/step, 1.94511 hours remaining, 209.308594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7280000 595.3515 1752.4620 1701.4132 96.2652 -212148.4520 18146.3318 0.0000 0.0000 34361.4221 -155495.2061 298.0001 -189856.6282 -155403.1304 298.5266 -123.1584 -92.8413 563796.0843 1.6675 1.6658 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7280000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7280000 WRITING COORDINATES TO RESTART FILE AT STEP 7280000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7280000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 19173 LDB: ============== END OF LOAD BALANCING =============== 19173 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19173 LDB: ============= START OF LOAD BALANCING ============== 19173.3 LDB: Largest compute 5795 load 0.021355 is 17.9% of average load 0.119638 LDB: Average compute 0.001345 is 1.1% of average load 0.119638 LDB: TIME 19173.3 LOAD: AVG 0.119638 MAX 0.167317 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.906 MB LDB: TIME 19173.3 LOAD: AVG 0.119638 MAX 0.167317 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.91 MB LDB: TIME 19173.3 LOAD: AVG 0.119638 MAX 0.167317 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.91 MB LDB: ============== END OF LOAD BALANCING =============== 19173.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19173.3 PRESSURE: 7281000 24.9556 136.596 58.0403 136.596 -42.2245 -53.8177 58.0394 -53.8191 -72.4297 GPRESSURE: 7281000 36.0865 160.508 47.0661 46.3555 12.9578 -41.1602 16.4673 -72.2363 -29.4937 PRESSAVG: 7281000 -19.4618 7.21546 0.358838 7.21546 -2.14096 1.98897 0.358818 1.98903 13.0807 GPRESSAVG: 7281000 -19.0881 6.89087 0.653895 7.37576 -2.47313 2.50874 0.0581419 2.29049 13.1441 TIMING: 7281000 CPU: 19171.7, 0.00262527/step Wall: 19171.7, 0.00262527/step, 1.98281 hours remaining, 208.847656 MB of memory in use. ENERGY: 7281000 574.2861 1775.3507 1690.3432 95.3294 -212383.4901 18276.7911 0.0000 0.0000 34673.5213 -155297.8683 300.7068 -189971.3896 -155209.8165 298.7360 -29.8996 6.5169 561264.9908 -2.8407 -2.8057 PRESSURE: 7282000 184.573 -56.5007 71.8733 -56.5007 -297 -77.1098 71.8726 -77.1115 -77.5479 GPRESSURE: 7282000 178.608 -161.659 113.856 -59.9537 -252.772 -18.6999 25.4388 -104.075 -14.6997 PRESSAVG: 7282000 18.6056 -1.05313 6.85004 -1.05312 -16.1817 5.08515 6.85002 5.08515 -8.22286 GPRESSAVG: 7282000 18.1718 -0.777679 6.30069 -1.18164 -15.8039 5.03891 7.28112 5.04127 -7.97241 TIMING: 7282000 CPU: 19174.3, 0.00256922/step Wall: 19174.3, 0.00256923/step, 1.93976 hours remaining, 208.937500 MB of memory in use. ENERGY: 7282000 646.0148 1745.1885 1702.0641 104.9286 -212536.4445 18553.9256 0.0000 0.0000 34517.9417 -155266.3811 299.3575 -189784.3228 -155175.3440 299.1716 -63.3248 -29.6211 563218.7077 -1.9330 -1.8682 PRESSURE: 7283000 74.2288 -13.0795 -126.775 -13.0791 186.756 219.184 -126.776 219.184 150.965 GPRESSURE: 7283000 125.524 17.0098 -138.814 -43.9178 194.158 149.709 -21.4935 166.07 184.553 PRESSAVG: 7283000 53.4063 9.41654 -1.96934 9.41649 -45.2405 -0.410623 -1.96935 -0.4106 -14.8329 GPRESSAVG: 7283000 53.3811 9.11447 -1.66505 9.40739 -45.1327 0.0403942 -1.9883 -0.744949 -15.019 TIMING: 7283000 CPU: 19176.8, 0.0025771/step Wall: 19176.8, 0.0025771/step, 1.94499 hours remaining, 208.937500 MB of memory in use. ENERGY: 7283000 608.8661 1821.1698 1697.9407 87.8766 -212846.6418 18645.3242 0.0000 0.0000 34353.1327 -155632.3316 297.9282 -189985.4643 -155545.1154 299.3780 137.3166 168.0785 560682.5845 -2.2224 -2.2569 PRESSURE: 7284000 11.1221 -2.67196 -76.6368 -2.67193 -96.1238 -74.0573 -76.636 -74.0573 145.751 GPRESSURE: 7284000 94.5625 51.1301 -83.4727 30.5582 -97.8443 -70.0387 -2.68331 0.260523 168.001 PRESSAVG: 7284000 41.3973 43.4155 3.85292 43.4155 -9.88787 0.0952953 3.85291 0.0953201 -49.319 GPRESSAVG: 7284000 41.5487 43.7619 3.84223 43.2789 -10.0528 -0.109429 3.73027 0.272103 -49.2458 TIMING: 7284000 CPU: 19179.4, 0.00257236/step Wall: 19179.4, 0.00257236/step, 1.9407 hours remaining, 208.937500 MB of memory in use. ENERGY: 7284000 594.8117 1797.6423 1730.9858 98.6052 -212560.6207 18443.8943 0.0000 0.0000 34670.9113 -155223.7700 300.6841 -189894.6814 -155118.1233 298.8225 20.2497 54.9065 561365.1751 -5.9365 -5.9166 LDB: ============= START OF LOAD BALANCING ============== 19183.3 LDB: ============== END OF LOAD BALANCING =============== 19183.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19183.3 LDB: ============= START OF LOAD BALANCING ============== 19183.6 LDB: Largest compute 5795 load 0.020389 is 17.0% of average load 0.119606 LDB: Average compute 0.001349 is 1.1% of average load 0.119606 LDB: TIME 19183.6 LOAD: AVG 0.119606 MAX 0.168659 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.07 MB LDB: TIME 19183.6 LOAD: AVG 0.119606 MAX 0.168659 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.168 MB LDB: TIME 19183.6 LOAD: AVG 0.119606 MAX 0.168659 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.168 MB LDB: ============== END OF LOAD BALANCING =============== 19183.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19183.6 PRESSURE: 7285000 31.7945 -75.9773 -135.523 -75.9771 32.9929 -186.993 -135.524 -186.991 85.5514 GPRESSURE: 7285000 23.927 15.9811 -151.805 -135.625 64.3597 -190.109 -167.254 -216.305 150.011 PRESSAVG: 7285000 33.9151 -1.04914 -20.1824 -1.04912 -36.221 23.6492 -20.1824 23.6493 -5.53042 GPRESSAVG: 7285000 33.617 -1.39421 -20.394 -0.838059 -35.819 23.6608 -19.9676 23.7621 -5.67312 TIMING: 7285000 CPU: 19182, 0.00258488/step Wall: 19182, 0.00258488/step, 1.94943 hours remaining, 209.941406 MB of memory in use. ENERGY: 7285000 554.6931 1789.4581 1725.5956 102.8838 -212352.3524 18306.4420 0.0000 0.0000 34438.2672 -155435.0126 298.6665 -189873.2798 -155338.2355 299.3391 50.1129 79.4325 562544.9399 -2.6121 -2.6250 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7285000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7285000 WRITING COORDINATES TO RESTART FILE AT STEP 7285000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7285000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7286000 -259.009 22.6041 97.5832 22.6053 -258.477 62.7626 97.5836 62.7633 -143.278 GPRESSURE: 7286000 -271.68 27.8786 112.572 30.3271 -168.789 77.7705 103.82 0.606312 -120.359 PRESSAVG: 7286000 26.8238 22.8868 -47.3348 22.8868 -1.82536 21.2718 -47.3348 21.2719 2.48892 GPRESSAVG: 7286000 26.7941 22.9798 -47.0006 22.5273 -1.84038 21.4072 -47.7196 21.1779 2.33618 TIMING: 7286000 CPU: 19186.1, 0.00409598/step Wall: 19186.1, 0.00409598/step, 3.08792 hours remaining, 210.144531 MB of memory in use. ENERGY: 7286000 615.6790 1743.6645 1679.4301 90.4960 -211769.2391 17906.0411 0.0000 0.0000 34342.0656 -155391.8627 297.8322 -189733.9283 -155289.7800 298.2930 -220.2547 -186.9424 562351.7535 9.1625 9.0966 PRESSURE: 7287000 15.9583 193.198 8.5537 193.196 42.6412 58.7332 8.55264 58.7327 85.4357 GPRESSURE: 7287000 4.15993 130.696 51.5171 258.157 80.156 32.7146 31.6528 39.4298 154.399 PRESSAVG: 7287000 28.7957 37.6805 19.8641 37.6805 -7.43488 14.6536 19.864 14.6535 -2.22331 GPRESSAVG: 7287000 28.9603 37.4955 19.8695 37.9068 -7.45277 14.5103 19.9222 14.4906 -2.16779 TIMING: 7287000 CPU: 19188.6, 0.00256677/step Wall: 19188.6, 0.00256677/step, 1.93435 hours remaining, 210.210938 MB of memory in use. ENERGY: 7287000 584.2173 1781.3085 1685.4762 113.7665 -212081.5152 18260.8330 0.0000 0.0000 34611.7639 -155044.1498 300.1712 -189655.9136 -154950.3669 299.0500 48.0117 79.5716 561755.6766 6.3792 6.4466 PRESSURE: 7288000 214.03 -23.8126 -46.8216 -23.8116 17.3573 -11.8275 -46.8212 -11.8264 -74.7202 GPRESSURE: 7288000 228.121 -16.5505 -54.8549 -15.5683 68.017 19.3152 -54.7539 26.3575 -34.8104 PRESSAVG: 7288000 6.14283 -3.8862 -4.03423 -3.88619 -34.9092 11.1696 -4.03421 11.1696 23.0733 GPRESSAVG: 7288000 6.17765 -3.66951 -4.18643 -4.30864 -34.8064 10.8738 -3.63178 11.528 22.994 TIMING: 7288000 CPU: 19191.2, 0.00257175/step Wall: 19191.2, 0.00257175/step, 1.93738 hours remaining, 210.210938 MB of memory in use. ENERGY: 7288000 602.6833 1777.7795 1723.9041 91.8253 -212180.8851 18343.4686 0.0000 0.0000 34367.4185 -155273.8059 298.0521 -189641.2244 -155172.5540 300.0204 52.2224 87.1092 562699.7319 -1.8977 -1.8782 LDB: ============= START OF LOAD BALANCING ============== 19195.1 LDB: ============== END OF LOAD BALANCING =============== 19195.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19195.1 LDB: ============= START OF LOAD BALANCING ============== 19195.4 LDB: Largest compute 5795 load 0.020302 is 17.0% of average load 0.119600 LDB: Average compute 0.001341 is 1.1% of average load 0.119600 LDB: TIME 19195.4 LOAD: AVG 0.1196 MAX 0.170027 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.652 MB LDB: TIME 19195.4 LOAD: AVG 0.1196 MAX 0.170027 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.855 MB LDB: TIME 19195.4 LOAD: AVG 0.1196 MAX 0.170027 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.855 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19195.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19195.4 PRESSURE: 7289000 19.7146 -105.686 -163.335 -105.686 85.718 -150.704 -163.336 -150.704 24.0444 GPRESSURE: 7289000 96.8701 -74.6842 -149.355 -119.327 109.211 -124.099 -127.641 -179.805 38.7253 PRESSAVG: 7289000 5.12725 -26.2783 -27.0983 -26.2783 17.151 -10.4215 -27.0983 -10.4215 -4.40759 GPRESSAVG: 7289000 5.16222 -26.4536 -26.8563 -26.3641 16.8864 -10.0502 -27.1417 -10.2955 -4.19493 TIMING: 7289000 CPU: 19193.8, 0.0025926/step Wall: 19193.8, 0.0025926/step, 1.95237 hours remaining, 208.597656 MB of memory in use. ENERGY: 7289000 611.7990 1827.0154 1679.1240 102.0621 -212295.0923 18125.0172 0.0000 0.0000 34627.3905 -155322.6840 300.3067 -189950.0745 -155227.0136 299.6457 43.1590 81.6022 560246.9723 5.9569 5.9512 PRESSURE: 7290000 253.856 -36.6436 14.3433 -36.6436 -198.981 149.183 14.3441 149.182 -209.207 GPRESSURE: 7290000 251.869 0.543046 142.768 -62.9934 -136.665 225.267 -94.8042 40.837 -172.13 PRESSAVG: 7290000 11.1435 4.21216 17.2467 4.21215 -38.6079 18.2245 17.2467 18.2245 36.8938 GPRESSAVG: 7290000 10.9861 4.20398 16.9731 4.61835 -38.5589 17.8195 17.5288 18.102 36.9197 TIMING: 7290000 CPU: 19196.4, 0.00259671/step Wall: 19196.4, 0.00259671/step, 1.95475 hours remaining, 208.609375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7290000 600.5070 1807.7458 1706.5726 103.4329 -212448.4480 18302.3123 0.0000 0.0000 34612.7462 -155315.1313 300.1797 -189927.8775 -155224.4461 299.8661 -51.4440 -18.9753 560709.9744 3.1432 3.1156 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7290000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7290000 WRITING COORDINATES TO RESTART FILE AT STEP 7290000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7290000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7291000 -8.07527 75.2809 47.4762 75.2803 -9.86258 -109.453 47.4754 -109.453 -309.991 GPRESSURE: 7291000 36.502 84.7239 79.881 20.4183 20.6721 -156.08 -27.5034 -188.552 -302.146 PRESSAVG: 7291000 30.5851 11.1057 24.6247 11.1058 -12.879 -9.27829 24.6247 -9.27828 -0.446973 GPRESSAVG: 7291000 30.4037 11.0268 24.5164 11.1694 -12.825 -9.3271 24.5494 -9.59888 -0.457463 TIMING: 7291000 CPU: 19199, 0.00261376/step Wall: 19199, 0.00261376/step, 1.96686 hours remaining, 208.734375 MB of memory in use. ENERGY: 7291000 606.6989 1836.2297 1690.3360 99.0001 -211985.5636 17987.6713 0.0000 0.0000 34599.4267 -155166.2009 300.0642 -189765.6276 -155072.5523 299.8521 -109.3095 -81.6574 561148.5737 5.7531 5.7071 PRESSURE: 7292000 -102.164 -49.6533 -53.4626 -49.6528 -298.3 -16.4677 -53.4619 -16.4676 -32.2026 GPRESSURE: 7292000 -90.0575 -85.1098 -24.3672 8.60135 -179.523 14.6903 -0.139308 72.8957 -56.2808 PRESSAVG: 7292000 -14.0739 9.95152 13.9711 9.95156 -16.3007 69.6181 13.9712 69.6181 31.1149 GPRESSAVG: 7292000 -13.9464 10.2929 14.2554 9.50886 -16.3174 69.3787 14.0746 70.2398 30.9427 TIMING: 7292000 CPU: 19201.6, 0.00256799/step Wall: 19201.6, 0.00256799/step, 1.9317 hours remaining, 208.734375 MB of memory in use. ENERGY: 7292000 610.9651 1774.9182 1687.6962 98.6745 -212081.6045 18016.1618 0.0000 0.0000 34638.2809 -155254.9078 300.4011 -189893.1887 -155163.3953 299.1970 -144.2223 -108.6204 561542.6084 0.2468 0.2263 LDB: ============= START OF LOAD BALANCING ============== 19205.5 LDB: ============== END OF LOAD BALANCING =============== 19205.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19205.5 LDB: ============= START OF LOAD BALANCING ============== 19205.8 LDB: Largest compute 5795 load 0.019111 is 16.0% of average load 0.119584 LDB: Average compute 0.001347 is 1.1% of average load 0.119584 LDB: TIME 19205.8 LOAD: AVG 0.119584 MAX 0.1682 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.32 MB LDB: TIME 19205.8 LOAD: AVG 0.119584 MAX 0.1682 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.324 MB LDB: TIME 19205.8 LOAD: AVG 0.119584 MAX 0.1682 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.324 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19205.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19205.8 PRESSURE: 7293000 29.4077 -126.453 -25.2925 -126.452 -241.616 -18.4062 -25.2938 -18.4056 -134.486 GPRESSURE: 7293000 80.5689 -221.152 -51.7928 -80.4678 -176.174 -114.203 -70.0604 24.3853 -154.786 PRESSAVG: 7293000 13.6971 -15.1734 35.9679 -15.1734 -9.02367 -14.6972 35.9679 -14.6972 -16.4453 GPRESSAVG: 7293000 13.6719 -15.394 35.6282 -15.1991 -9.05901 -14.4996 36.2827 -15.0632 -16.5529 TIMING: 7293000 CPU: 19204.2, 0.00263932/step Wall: 19204.2, 0.00263932/step, 1.98462 hours remaining, 208.585938 MB of memory in use. ENERGY: 7293000 587.0301 1737.0736 1676.5415 96.7132 -212115.1603 18051.5152 0.0000 0.0000 34332.2897 -155633.9969 297.7474 -189966.2866 -155544.6671 299.0531 -115.5651 -83.4639 561332.9173 -3.9240 -3.9800 PRESSURE: 7294000 -185.987 6.83661 -5.67541 6.83683 -123.591 -67.3767 -5.67551 -67.3769 -2.99843 GPRESSURE: 7294000 -143.593 -50.7438 71.2724 46.893 -107.53 -71.6837 -13.8581 -146.556 33.9967 PRESSAVG: 7294000 -9.69533 -19.6667 -23.9001 -19.6667 7.19281 -22.4335 -23.9 -22.4335 16.5957 GPRESSAVG: 7294000 -9.55699 -19.3811 -23.7772 -19.799 7.14037 -21.9806 -24.0699 -22.4978 16.5624 TIMING: 7294000 CPU: 19206.8, 0.00256939/step Wall: 19206.8, 0.00256939/step, 1.93132 hours remaining, 208.585938 MB of memory in use. ENERGY: 7294000 583.0823 1787.8581 1710.3262 109.6459 -212422.2239 18195.0991 0.0000 0.0000 34467.8896 -155568.3227 298.9234 -190036.2123 -155472.8881 299.0491 -104.1919 -72.3756 561117.5632 4.6977 4.7153 PRESSURE: 7295000 140.006 106.762 -160.808 106.762 204.759 -118.436 -160.807 -118.435 -0.195355 GPRESSURE: 7295000 185.522 126.978 -62.0619 131.595 216.634 -71.5195 -191.113 -96.2752 35.8972 PRESSAVG: 7295000 -17.0053 -12.2564 14.1138 -12.2563 2.19704 -0.260783 14.1138 -0.260737 8.25934 GPRESSAVG: 7295000 -16.7459 -12.062 14.1859 -12.6702 1.93388 -0.735595 13.6865 -0.570911 8.39195 TIMING: 7295000 CPU: 19209.4, 0.00257125/step Wall: 19209.4, 0.00257125/step, 1.93201 hours remaining, 208.585938 MB of memory in use. ENERGY: 7295000 585.4688 1799.7623 1703.2795 94.6582 -212350.1704 18407.1474 0.0000 0.0000 34251.8871 -155507.9670 297.0501 -189759.8541 -155418.9178 299.1895 114.8567 146.0176 562864.5153 -2.1830 -2.1400 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7295000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7295000 WRITING COORDINATES TO RESTART FILE AT STEP 7295000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7295000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7296000 -257.081 -87.7445 73.9674 -87.7439 108.362 -59.7089 73.9673 -59.7103 48.8172 GPRESSURE: 7296000 -223.331 -96.8611 57.4688 -120.833 144.603 -28.643 76.6465 -98.8553 80.7051 PRESSAVG: 7296000 -29.4174 2.74446 0.190546 2.74448 23.4769 -35.0279 0.190521 -35.0278 12.2298 GPRESSAVG: 7296000 -29.5993 2.5807 -0.323756 3.14833 23.7192 -34.9537 0.353364 -34.6564 12.2907 TIMING: 7296000 CPU: 19212.1, 0.00269093/step Wall: 19212.1, 0.00269093/step, 2.02119 hours remaining, 208.585938 MB of memory in use. ENERGY: 7296000 629.8282 1811.2899 1703.7900 91.8033 -212133.7117 18183.3386 0.0000 0.0000 34420.4359 -155293.2257 298.5119 -189713.6617 -155201.7302 299.5724 -33.3005 0.6590 560887.2904 2.0965 2.1369 LDB: ============= START OF LOAD BALANCING ============== 19216 LDB: ============== END OF LOAD BALANCING =============== 19216 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19216 LDB: ============= START OF LOAD BALANCING ============== 19216.2 LDB: Largest compute 5795 load 0.021289 is 17.8% of average load 0.119597 LDB: Average compute 0.001348 is 1.1% of average load 0.119597 LDB: TIME 19216.2 LOAD: AVG 0.119597 MAX 0.168034 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.965 MB LDB: TIME 19216.2 LOAD: AVG 0.119597 MAX 0.168034 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.043 MB LDB: TIME 19216.2 LOAD: AVG 0.119597 MAX 0.168034 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.043 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19216.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19216.3 PRESSURE: 7297000 -27.0282 89.3291 130.798 89.3292 -243.657 -20.0104 130.798 -20.0106 -124.192 GPRESSURE: 7297000 -0.357066 86.4966 120.562 65.4202 -199.814 29.9915 56.6872 -29.8539 -102.634 PRESSAVG: 7297000 -12.5562 22.5008 -12.2612 22.5008 30.3783 21.4424 -12.2611 21.4423 -7.43446 GPRESSAVG: 7297000 -12.6018 23.0019 -11.8183 22.2893 30.1395 21.8591 -12.2736 21.1871 -7.23822 TIMING: 7297000 CPU: 19214.6, 0.00257882/step Wall: 19214.6, 0.00257882/step, 1.93626 hours remaining, 208.703125 MB of memory in use. ENERGY: 7297000 605.8224 1802.6257 1699.2988 100.5912 -212309.6327 18082.1586 0.0000 0.0000 34270.0825 -155749.0535 297.2079 -190019.1360 -155654.0544 298.8988 -131.6257 -100.9352 561822.2495 3.4626 3.4332 PRESSURE: 7298000 153.66 16.1318 100.975 16.131 -69.8209 -106.715 100.975 -106.716 211.854 GPRESSURE: 7298000 189.19 28.402 115.117 -4.42232 -66.0686 -56.4701 108.958 -65.3398 271.272 PRESSAVG: 7298000 19.561 15.9356 -14.9498 15.9356 -11.2971 -13.4681 -14.9498 -13.4682 -16.7481 GPRESSAVG: 7298000 19.7888 15.7214 -15.0666 16.2347 -11.517 -13.5981 -15.0667 -13.3115 -16.9337 TIMING: 7298000 CPU: 19217.2, 0.00257245/step Wall: 19217.2, 0.00257245/step, 1.93076 hours remaining, 208.703125 MB of memory in use. ENERGY: 7298000 577.5506 1802.7879 1717.4850 108.6475 -212218.1208 18336.3954 0.0000 0.0000 34284.3298 -155390.9246 297.3315 -189675.2544 -155295.3096 298.4934 98.5644 131.4646 562459.1317 -2.8281 -2.8873 PRESSURE: 7299000 -235.976 -134.504 -142.961 -134.504 -3.81592 -130.336 -142.961 -130.335 -353.604 GPRESSURE: 7299000 -214.583 -141.915 -122.546 -174.432 52.1137 -103.614 -76.4753 -83.0369 -328.121 PRESSAVG: 7299000 -1.19172 23.3915 -20.8833 23.3915 -9.17706 -6.09614 -20.8833 -6.09615 24.6987 GPRESSAVG: 7299000 -1.5774 23.0764 -20.8982 23.2447 -8.82337 -6.1002 -20.8933 -6.20916 24.9794 TIMING: 7299000 CPU: 19219.8, 0.0025771/step Wall: 19219.8, 0.0025771/step, 1.93354 hours remaining, 208.703125 MB of memory in use. ENERGY: 7299000 604.3117 1808.7860 1678.1681 98.0995 -212210.6916 18042.0758 0.0000 0.0000 34660.6821 -155318.5684 300.5954 -189979.2505 -155222.1254 299.7377 -197.7986 -163.5300 560931.0351 4.7766 4.8595 PRESSURE: 7300000 -38.1331 -10.3613 -64.597 -10.362 -86.8417 16.0411 -64.5979 16.0423 -250.591 GPRESSURE: 7300000 -16.6083 6.03163 -92.4981 -3.9972 -51.8817 6.98638 -81.346 3.05729 -208.284 PRESSAVG: 7300000 19.2739 13.911 2.07282 13.911 -14.6748 4.80462 2.07279 4.80459 -22.903 GPRESSAVG: 7300000 19.7306 14.1045 2.04963 13.8481 -14.6362 4.48136 2.08134 4.83739 -23.2668 TIMING: 7300000 CPU: 19222.4, 0.00257119/step Wall: 19222.4, 0.00257119/step, 1.9284 hours remaining, 208.703125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7300000 595.1684 1739.5071 1723.7866 93.2339 -212230.9182 18217.4745 0.0000 0.0000 34516.4118 -155345.3358 299.3442 -189861.7476 -155248.9781 299.1738 -125.1887 -92.2579 561950.0637 -6.1013 -6.0575 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7300000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7300000 WRITING COORDINATES TO RESTART FILE AT STEP 7300000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7300000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 19226.3 LDB: ============== END OF LOAD BALANCING =============== 19226.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19226.3 LDB: ============= START OF LOAD BALANCING ============== 19226.6 LDB: Largest compute 5795 load 0.022444 is 18.8% of average load 0.119604 LDB: Average compute 0.001344 is 1.1% of average load 0.119604 LDB: TIME 19226.6 LOAD: AVG 0.119604 MAX 0.167982 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.82 MB LDB: TIME 19226.6 LOAD: AVG 0.119604 MAX 0.167982 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.895 MB LDB: TIME 19226.6 LOAD: AVG 0.119604 MAX 0.167982 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.895 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19226.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19226.6 PRESSURE: 7301000 -116.525 -134.242 -39.8501 -134.242 3.11888 -9.38703 -39.85 -9.3867 136.681 GPRESSURE: 7301000 -73.3912 -158.161 -49.5616 -155.331 53.1849 -31.0693 -50.2286 -15.0768 144.985 PRESSAVG: 7301000 24.2775 -4.82523 -9.17835 -4.82522 -36.8346 4.59523 -9.17829 4.59526 -8.1127 GPRESSAVG: 7301000 24.2995 -4.52119 -9.34943 -4.97385 -36.7759 4.65509 -9.65089 4.58294 -8.1938 TIMING: 7301000 CPU: 19225, 0.0026169/step Wall: 19225, 0.0026169/step, 1.96195 hours remaining, 208.070312 MB of memory in use. ENERGY: 7301000 606.3271 1817.5856 1720.6869 96.4410 -212113.5284 18156.7653 0.0000 0.0000 34479.0728 -155236.6498 299.0204 -189715.7226 -155144.8233 299.1199 7.7582 41.5931 562389.9976 -6.8899 -6.8900 PRESSURE: 7302000 -161.708 43.8162 82.7693 43.8158 -15.1225 90.6324 82.769 90.6298 126.205 GPRESSURE: 7302000 -136.584 -2.50828 17.6543 12.0503 30.2311 141.986 71.0964 119.78 160.445 PRESSAVG: 7302000 14.5406 -6.15648 -1.16752 -6.15654 -2.28269 20.3766 -1.16755 20.3767 17.2491 GPRESSAVG: 7302000 14.8121 -6.4866 -1.03736 -6.05365 -2.10572 20.6623 -0.337157 20.3324 17.2893 TIMING: 7302000 CPU: 19227.6, 0.00258743/step Wall: 19227.6, 0.00258743/step, 1.93913 hours remaining, 208.273438 MB of memory in use. ENERGY: 7302000 602.8388 1756.6563 1717.7689 104.7358 -212196.4347 18274.5519 0.0000 0.0000 34600.7343 -155139.1488 300.0755 -189739.8831 -155042.7482 300.0260 -16.8755 18.0308 562950.3477 9.8357 9.9986 PRESSURE: 7303000 99.7019 94.9953 123.758 94.9956 179.714 -65.4873 123.759 -65.4888 144.032 GPRESSURE: 7303000 59.8805 44.0936 107.524 74.9948 281.95 -14.4246 89.9168 -106.795 181.363 PRESSAVG: 7303000 11.8922 11.2048 -8.66959 11.2047 -4.44687 1.35074 -8.66961 1.3508 16.7172 GPRESSAVG: 7303000 11.6953 10.825 -9.00647 10.9094 -4.34063 1.12014 -8.899 1.51145 16.7908 TIMING: 7303000 CPU: 19230.1, 0.00258239/step Wall: 19230.1, 0.00258239/step, 1.93464 hours remaining, 208.496094 MB of memory in use. ENERGY: 7303000 605.9822 1765.8696 1707.7284 97.0837 -212762.0205 18707.9069 0.0000 0.0000 34557.3441 -155320.1056 299.6992 -189877.4498 -155233.1689 299.5085 141.1493 174.3981 562557.0330 8.0542 8.0485 PRESSURE: 7304000 59.4025 -156.702 -73.4036 -156.702 97.2137 -37.7409 -73.4042 -37.7416 162.239 GPRESSURE: 7304000 142.755 -159.628 -89.9519 -164.192 79.0013 -0.117271 -2.93223 -41.2574 201.084 PRESSAVG: 7304000 12.448 24.2338 3.27718 24.2338 -0.247031 -23.8021 3.27724 -23.8021 1.87328 GPRESSAVG: 7304000 12.326 24.6932 3.44132 24.0406 -0.343652 -23.9156 3.27807 -23.8325 1.9196 TIMING: 7304000 CPU: 19232.7, 0.00257764/step Wall: 19232.7, 0.00257764/step, 1.93037 hours remaining, 208.496094 MB of memory in use. ENERGY: 7304000 601.1206 1806.6435 1738.3294 99.1501 -212455.4122 18375.1315 0.0000 0.0000 34444.6456 -155390.3917 298.7218 -189835.0372 -155297.8295 299.1202 106.2849 140.9470 562124.4550 4.6914 4.6340 LDB: ============= START OF LOAD BALANCING ============== 19236.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 19236.7 LDB: =============== DONE WITH MIGRATION ================ 19236.7 LDB: ============= START OF LOAD BALANCING ============== 19236.9 LDB: Largest compute 5795 load 0.022000 is 18.4% of average load 0.119545 LDB: Average compute 0.001346 is 1.1% of average load 0.119545 LDB: TIME 19236.9 LOAD: AVG 0.119545 MAX 0.165517 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.301 MB LDB: TIME 19236.9 LOAD: AVG 0.119545 MAX 0.165517 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.418 MB LDB: TIME 19236.9 LOAD: AVG 0.119545 MAX 0.165517 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.418 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19236.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19236.9 PRESSURE: 7305000 -62.5024 132.638 57.0867 132.638 -276.04 -124.748 57.0863 -124.749 -94.3316 GPRESSURE: 7305000 -17.9165 272.872 49.6322 115.798 -281.988 -65.8237 102.361 -192.965 -25.2812 PRESSAVG: 7305000 29.0922 -37.3877 2.57143 -37.3878 -14.1119 13.7243 2.57144 13.7243 -28.1133 GPRESSAVG: 7305000 29.3113 -37.2695 2.73884 -37.2478 -14.3478 14.0177 2.62426 13.5183 -28.151 TIMING: 7305000 CPU: 19235.3, 0.00258787/step Wall: 19235.3, 0.00258787/step, 1.9373 hours remaining, 207.250000 MB of memory in use. ENERGY: 7305000 633.3988 1821.1051 1695.5251 98.1629 -212204.1298 18065.8233 0.0000 0.0000 34559.0633 -155331.0514 299.7141 -189890.1146 -155238.2289 298.9465 -144.2914 -108.3952 561847.4722 -4.3777 -4.3958 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7305000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7305000 WRITING COORDINATES TO RESTART FILE AT STEP 7305000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7305000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7306000 40.0267 -36.0156 -34.9691 -36.0151 -168.855 107.211 -34.968 107.211 -127.917 GPRESSURE: 7306000 81.5293 -1.4521 12.703 -29.113 -113.429 38.6633 -76.9269 118.18 -123.949 PRESSAVG: 7306000 29.9044 10.7053 -4.49277 10.7053 -34.1017 -7.61646 -4.4928 -7.61648 -8.45765 GPRESSAVG: 7306000 29.7568 10.4052 -4.36845 10.5429 -33.6743 -7.93834 -4.36044 -7.30309 -8.57304 TIMING: 7306000 CPU: 19237.9, 0.00259022/step Wall: 19237.9, 0.00259022/step, 1.93835 hours remaining, 207.250000 MB of memory in use. ENERGY: 7306000 610.5432 1825.2484 1712.4252 93.2390 -212476.7173 18214.1496 0.0000 0.0000 34460.3617 -155560.7502 298.8581 -190021.1119 -155466.3736 299.1013 -85.5819 -51.9495 561301.0904 -4.2183 -4.1635 PRESSURE: 7307000 -111.486 135.787 -47.3676 135.788 -110.708 12.695 -47.3688 12.6945 15.5775 GPRESSURE: 7307000 -115.874 67.4654 26.0016 176.623 -31.5941 -23.7844 -49.9623 115.979 37.6158 PRESSAVG: 7307000 13.9503 21.0808 22.17 21.0808 1.56024 -21.6107 22.1699 -21.6107 -17.1835 GPRESSAVG: 7307000 14.1934 20.8622 22.3118 21.2721 1.19013 -21.4875 22.2732 -21.8323 -17.0064 TIMING: 7307000 CPU: 19240.5, 0.00256475/step Wall: 19240.5, 0.00256475/step, 1.91857 hours remaining, 207.250000 MB of memory in use. ENERGY: 7307000 580.5372 1794.4715 1702.5876 103.6064 -212343.5783 18080.2361 0.0000 0.0000 34702.9943 -155379.1452 300.9624 -190082.1395 -155288.8412 298.9291 -68.8721 -36.6173 560382.3083 -0.5576 -0.5409 PRESSURE: 7308000 -36.9138 19.1154 -60.4309 19.1156 92.6788 41.6242 -60.4314 41.6247 -84.42 GPRESSURE: 7308000 5.87635 69.7457 -112.616 -53.479 136.137 1.23761 -19.5191 59.3072 -65.2047 PRESSAVG: 7308000 55.4376 -5.69022 -26.6654 -5.69025 4.40509 -1.20998 -26.6655 -1.20991 -38.9795 GPRESSAVG: 7308000 55.2347 -5.31744 -26.4572 -5.70904 4.43561 -2.03566 -26.9581 -1.08464 -39.1242 TIMING: 7308000 CPU: 19243, 0.00256826/step Wall: 19243, 0.00256826/step, 1.92049 hours remaining, 207.250000 MB of memory in use. ENERGY: 7308000 614.6851 1745.0027 1728.8164 96.8203 -212458.9222 18221.9484 0.0000 0.0000 34629.3820 -155422.2672 300.3240 -190051.6493 -155322.2708 298.8062 -9.5517 25.6028 561052.9832 6.9544 6.8487 LDB: ============= START OF LOAD BALANCING ============== 19247 LDB: ============== END OF LOAD BALANCING =============== 19247 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19247 LDB: ============= START OF LOAD BALANCING ============== 19247.2 LDB: Largest compute 5795 load 0.019343 is 16.2% of average load 0.119558 LDB: Average compute 0.001341 is 1.1% of average load 0.119558 LDB: TIME 19247.2 LOAD: AVG 0.119558 MAX 0.168557 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 210.844 MB LDB: TIME 19247.2 LOAD: AVG 0.119558 MAX 0.168557 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.844 MB LDB: TIME 19247.2 LOAD: AVG 0.119558 MAX 0.168557 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.844 MB LDB: ============== END OF LOAD BALANCING =============== 19247.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19247.2 PRESSURE: 7309000 26.1139 -115.997 194.082 -115.997 250.827 -52.2813 194.083 -52.2806 134.931 GPRESSURE: 7309000 104.002 -167.28 204.955 -142.54 289.704 -120.297 156.48 24.7229 120.708 PRESSAVG: 7309000 -39.5516 11.5777 -6.09061 11.5777 12.9161 -16.3792 -6.0906 -16.3792 26.3374 GPRESSAVG: 7309000 -39.3486 10.8501 -6.44987 11.7387 12.8989 -15.7791 -5.6672 -16.7908 26.2814 TIMING: 7309000 CPU: 19245.6, 0.00259093/step Wall: 19245.6, 0.00259093/step, 1.93672 hours remaining, 209.031250 MB of memory in use. ENERGY: 7309000 619.8167 1738.1915 1701.0428 110.9329 -213156.1046 18871.9480 0.0000 0.0000 34698.7192 -155415.4536 300.9253 -190114.1728 -155322.5374 298.8942 137.2906 171.4714 562467.1374 -0.0993 -0.0561 PRESSURE: 7310000 40.6808 38.805 203.373 38.8052 -230.96 -146.327 203.374 -146.327 8.67671 GPRESSURE: 7310000 39.8663 -8.55528 130.79 49.7921 -161.185 -169.225 156.195 -151.255 38.92 PRESSAVG: 7310000 9.38276 8.9272 -16.3435 8.92722 -22.6199 12.3306 -16.3435 12.3306 21.4841 GPRESSAVG: 7310000 9.13483 9.56581 -16.8692 8.87839 -22.3154 12.9727 -16.183 12.0156 21.5099 TIMING: 7310000 CPU: 19248.2, 0.00256873/step Wall: 19248.2, 0.00256873/step, 1.91941 hours remaining, 209.031250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7310000 574.9394 1718.5182 1730.3573 100.2443 -212289.5148 18272.5981 0.0000 0.0000 34559.2576 -155333.5998 299.7158 -189892.8575 -155239.9696 299.1954 -60.5340 -27.4662 564426.9322 2.7490 2.7764 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7310000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7310000 WRITING COORDINATES TO RESTART FILE AT STEP 7310000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7310000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7311000 71.2064 -167.85 134.77 -167.85 50.5702 -154.183 134.77 -154.182 5.35053 GPRESSURE: 7311000 51.56 -95.6361 113.9 -159.248 136.619 -118.135 122.501 -156.209 31.2141 PRESSAVG: 7311000 24.622 0.0282396 4.60674 0.0282281 -10.0369 -23.7282 4.60677 -23.7282 -2.36749 GPRESSAVG: 7311000 24.8761 -0.143105 5.13015 0.0518601 -10.1791 -24.0138 4.26112 -23.397 -2.41658 TIMING: 7311000 CPU: 19250.9, 0.00266432/step Wall: 19250.9, 0.00266432/step, 1.9901 hours remaining, 209.156250 MB of memory in use. ENERGY: 7311000 606.8225 1784.4736 1684.1410 110.9949 -212355.9389 18261.4818 0.0000 0.0000 34595.8278 -155312.1974 300.0330 -189908.0252 -155221.0041 299.5307 42.3757 73.1310 561541.5270 4.0725 4.0935 PRESSURE: 7312000 -152.745 -129.918 -39.3189 -129.918 -192.518 -55.14 -39.3178 -55.1401 139.129 GPRESSURE: 7312000 -150.272 -66.2007 -52.7776 -122.428 -129.57 -47.3551 -74.5004 -79.0535 163.69 PRESSAVG: 7312000 -17.5741 -25.884 -18.458 -25.884 -6.30819 -22.4362 -18.4581 -22.4362 8.01462 GPRESSAVG: 7312000 -17.6842 -25.8015 -18.8396 -25.4588 -6.24745 -22.6583 -18.043 -22.4356 8.22471 TIMING: 7312000 CPU: 19253.4, 0.00257165/step Wall: 19253.4, 0.00257165/step, 1.92017 hours remaining, 209.156250 MB of memory in use. ENERGY: 7312000 591.8258 1776.1266 1699.3320 96.0591 -212172.8449 18182.1159 0.0000 0.0000 34475.4664 -155351.9191 298.9891 -189827.3854 -155259.0667 299.2162 -68.7113 -38.7175 561728.5560 -5.2892 -5.2356 LDB: ============= START OF LOAD BALANCING ============== 19257.4 LDB: ============== END OF LOAD BALANCING =============== 19257.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19257.4 LDB: ============= START OF LOAD BALANCING ============== 19257.6 LDB: Largest compute 5795 load 0.021234 is 17.8% of average load 0.119589 LDB: Average compute 0.001345 is 1.1% of average load 0.119589 LDB: TIME 19257.6 LOAD: AVG 0.119589 MAX 0.166898 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.086 MB LDB: TIME 19257.6 LOAD: AVG 0.119589 MAX 0.166898 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.105 MB LDB: TIME 19257.6 LOAD: AVG 0.119589 MAX 0.166898 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.105 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19257.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19257.6 PRESSURE: 7313000 -278.582 -37.3138 -85.8982 -37.3138 251.768 -6.79441 -85.8976 -6.7955 -206.501 GPRESSURE: 7313000 -187.168 -91.1052 -41.3795 -6.54512 238.233 -40.159 -66.0055 31.0239 -186.114 PRESSAVG: 7313000 -4.55586 -5.49787 2.26697 -5.49788 37.3499 -0.36388 2.26694 -0.363858 -20.6851 GPRESSAVG: 7313000 -4.72281 -5.08193 2.42971 -5.55194 37.2578 -0.265612 1.79563 -0.373479 -20.7427 TIMING: 7313000 CPU: 19256, 0.00258682/step Wall: 19256, 0.00258682/step, 1.93077 hours remaining, 208.132812 MB of memory in use. ENERGY: 7313000 638.8909 1770.0353 1726.7114 92.4427 -212098.9350 18090.9204 0.0000 0.0000 34487.1205 -155292.8139 299.0902 -189779.9343 -155200.0255 299.9215 -77.7718 -45.0166 561693.4309 4.0363 3.9308 PRESSURE: 7314000 -77.7455 94.9825 69.2024 94.9823 -24.8635 254.414 69.2022 254.414 -195.828 GPRESSURE: 7314000 -49.6748 165.171 108.851 33.4758 -28.3566 159.461 8.89482 211.391 -123.204 PRESSAVG: 7314000 21.3318 -22.6958 19.5929 -22.6958 18.6563 -11.6711 19.5929 -11.6711 -32.4023 GPRESSAVG: 7314000 21.3896 -22.8891 19.1725 -22.8922 18.6058 -11.8342 19.8166 -11.7019 -32.5148 TIMING: 7314000 CPU: 19258.6, 0.00258255/step Wall: 19258.6, 0.00258255/step, 1.92687 hours remaining, 208.132812 MB of memory in use. ENERGY: 7314000 579.3441 1793.6827 1707.2875 89.5061 -211837.7732 18016.0838 0.0000 0.0000 34436.3244 -155215.5446 298.6497 -189651.8690 -155126.7229 299.5292 -99.4790 -67.0784 561349.2219 2.5286 2.4936 PRESSURE: 7315000 4.87791 -46.0145 -136.56 -46.0156 -72.863 -210.612 -136.56 -210.611 133.633 GPRESSURE: 7315000 -17.4991 51.9294 -224.947 -76.9954 22.0207 -153.126 -121.186 -197.902 171.636 PRESSAVG: 7315000 36.3724 -3.70526 -8.23711 -3.70526 -11.2856 -4.04272 -8.2371 -4.04272 -15.2097 GPRESSAVG: 7315000 36.547 -3.86731 -7.70522 -3.58277 -11.541 -3.92355 -8.26534 -4.55716 -15.3693 TIMING: 7315000 CPU: 19261.2, 0.00257177/step Wall: 19261.2, 0.00257177/step, 1.91811 hours remaining, 208.132812 MB of memory in use. ENERGY: 7315000 595.5870 1760.2024 1713.2415 102.6827 -212370.6980 18283.8057 0.0000 0.0000 34326.2884 -155588.8903 297.6954 -189915.1787 -155496.5546 299.2924 21.8827 58.7192 561209.0859 3.2924 3.2122 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7315000 WRITING VELOCITIES TO RESTART FILE AT STEP 7315000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7315000 WRITING COORDINATES TO RESTART FILE AT STEP 7315000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7316000 123.781 68.8821 42.2935 68.8833 -118.365 166 42.2935 165.999 69.3635 GPRESSURE: 7316000 137.968 92.1628 44.1867 60.5665 -53.9954 237.488 34.73 81.0647 98.7613 PRESSAVG: 7316000 35.8734 11.1545 -27.4862 11.1545 -8.02064 -24.5862 -27.4862 -24.5863 -15.6002 GPRESSAVG: 7316000 35.7553 11.1538 -27.8968 11.5588 -7.78702 -24.4585 -27.3112 -24.2952 -15.8467 TIMING: 7316000 CPU: 19263.8, 0.0025911/step Wall: 19263.8, 0.0025911/step, 1.93181 hours remaining, 208.132812 MB of memory in use. ENERGY: 7316000 597.0781 1751.5968 1703.0700 100.6612 -212382.0658 18351.3106 0.0000 0.0000 34293.6300 -155584.7190 297.4121 -189878.3490 -155488.1012 298.8862 24.9263 60.9115 560638.7321 4.0842 4.0405 LDB: ============= START OF LOAD BALANCING ============== 19267.7 LDB: ============== END OF LOAD BALANCING =============== 19267.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19267.7 LDB: ============= START OF LOAD BALANCING ============== 19267.9 LDB: Largest compute 5795 load 0.023256 is 19.4% of average load 0.119693 LDB: Average compute 0.001349 is 1.1% of average load 0.119693 LDB: TIME 19268 LOAD: AVG 0.119693 MAX 0.162925 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.074 MB LDB: TIME 19268 LOAD: AVG 0.119693 MAX 0.162925 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.277 MB LDB: TIME 19268 LOAD: AVG 0.119693 MAX 0.162925 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.277 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19268 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19268 PRESSURE: 7317000 -153.894 -150.161 -97.0789 -150.16 -84.5708 73.2864 -97.0797 73.2876 204.834 GPRESSURE: 7317000 -141.312 -103.716 -125.631 -114.798 -54.2332 -10.5933 -124.922 77.9333 268.807 PRESSAVG: 7317000 9.32487 -6.94019 3.01906 -6.94019 -26.5531 13.8226 3.01906 13.8226 33.6271 GPRESSAVG: 7317000 9.4838 -7.40313 3.64637 -7.16552 -26.9384 13.7613 2.48517 13.6823 33.957 TIMING: 7317000 CPU: 19266.3, 0.00258308/step Wall: 19266.3, 0.00258308/step, 1.92511 hours remaining, 208.156250 MB of memory in use. ENERGY: 7317000 607.4164 1756.2479 1699.5469 90.7296 -212568.8437 18401.5440 0.0000 0.0000 34537.0523 -155476.3066 299.5232 -190013.3590 -155383.7923 298.9141 -11.2102 24.4206 561032.9310 5.4663 5.5008 PRESSURE: 7318000 -249.714 63.6729 -95.5647 63.6736 -68.6299 -0.710964 -95.5643 -0.710418 54.4384 GPRESSURE: 7318000 -186.908 112.763 -93.938 -68.8124 -59.406 33.5385 -136.312 -67.3284 82.1194 PRESSAVG: 7318000 -23.4943 -5.46986 -22.822 -5.46984 10.7245 -29.9696 -22.822 -29.9696 13.5352 GPRESSAVG: 7318000 -23.6987 -5.09987 -23.0803 -5.77103 10.9953 -30.0104 -22.1928 -29.863 13.5162 TIMING: 7318000 CPU: 19268.9, 0.00257508/step Wall: 19268.9, 0.00257508/step, 1.91844 hours remaining, 208.359375 MB of memory in use. ENERGY: 7318000 614.7291 1798.7767 1711.0420 98.1541 -212342.0897 18149.7314 0.0000 0.0000 34376.2379 -155593.4185 298.1286 -189969.6564 -155502.1345 298.9292 -87.9685 -54.7315 560485.1631 0.2551 0.2709 PRESSURE: 7319000 6.55784 76.5375 -144.387 76.5395 -67.9725 -137.201 -144.386 -137.202 -75.625 GPRESSURE: 7319000 26.4945 69.8222 -91.9492 -51.8063 -45.5665 -141.953 -206.674 -164.763 -25.9173 PRESSAVG: 7319000 -2.53535 -8.07974 -17.4764 -8.07974 -30.3738 -1.00444 -17.4764 -1.00446 30.2685 GPRESSAVG: 7319000 -2.76666 -7.92953 -17.4036 -7.56933 -30.1555 -0.491245 -18.1782 -1.55452 30.3666 TIMING: 7319000 CPU: 19271.5, 0.00258962/step Wall: 19271.5, 0.00258962/step, 1.92854 hours remaining, 208.359375 MB of memory in use. ENERGY: 7319000 576.1025 1806.4185 1690.4424 93.4087 -212339.7840 18127.3915 0.0000 0.0000 34592.8908 -155453.1297 300.0075 -190046.0205 -155361.8677 299.5154 -45.6799 -14.9964 561577.0173 -0.8802 -0.8518 PRESSURE: 7320000 -39.5431 36.8205 -51.7877 36.8207 185.221 46.236 -51.7879 46.2348 -66.3869 GPRESSURE: 7320000 6.1921 105.628 23.1347 -21.2383 203.328 94.6391 -23.5219 18.8233 -34.1505 PRESSAVG: 7320000 7.0553 -0.693957 13.893 -0.69394 -11.4598 1.0059 13.893 1.00585 18.7293 GPRESSAVG: 7320000 7.27703 -0.514798 14.0845 -1.25045 -11.7063 1.22308 13.7288 1.19764 18.5065 TIMING: 7320000 CPU: 19274.1, 0.0025816/step Wall: 19274.1, 0.0025816/step, 1.92186 hours remaining, 208.359375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7320000 562.9209 1854.9955 1708.6775 93.6980 -212486.4372 18217.0723 0.0000 0.0000 34514.1742 -155534.8987 299.3248 -190049.0730 -155433.6187 298.8519 26.4302 58.4564 562229.4996 4.7749 4.6924 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7320000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7320000 WRITING COORDINATES TO RESTART FILE AT STEP 7320000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7320000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 19278 LDB: ============== END OF LOAD BALANCING =============== 19278 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19278 LDB: ============= START OF LOAD BALANCING ============== 19278.3 LDB: Largest compute 5795 load 0.023622 is 19.8% of average load 0.119603 LDB: Average compute 0.001342 is 1.1% of average load 0.119603 LDB: TIME 19278.3 LOAD: AVG 0.119603 MAX 0.166138 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.738 MB LDB: TIME 19278.3 LOAD: AVG 0.119603 MAX 0.166138 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.738 MB LDB: TIME 19278.3 LOAD: AVG 0.119603 MAX 0.166138 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.738 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19278.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19278.3 PRESSURE: 7321000 208.691 -102.644 -43.758 -102.645 138.106 -24.3926 -43.7581 -24.3922 208.952 GPRESSURE: 7321000 279.52 -126.027 -78.8764 -48.2227 116.462 116.319 -50.6931 -143.572 258.543 PRESSAVG: 7321000 4.74611 34.42 -7.74668 34.4199 4.55445 15.8327 -7.74668 15.8327 -17.9363 GPRESSAVG: 7321000 5.07809 34.1599 -8.05376 34.627 4.26697 15.3457 -7.63066 16.1519 -17.8148 TIMING: 7321000 CPU: 19276.7, 0.00261825/step Wall: 19276.7, 0.00261825/step, 1.94841 hours remaining, 207.445312 MB of memory in use. ENERGY: 7321000 610.2686 1809.1724 1702.5108 97.3025 -212650.8802 18551.6038 0.0000 0.0000 34798.4010 -155081.6210 301.7898 -189880.0220 -154984.3621 299.8540 185.2498 218.1748 561195.6955 -2.8786 -2.8232 PRESSURE: 7322000 91.9007 105.593 53.8257 105.593 -279.238 -93.3493 53.826 -93.348 27.2376 GPRESSURE: 7322000 59.3338 73.4246 39.8088 127.727 -169.005 -26.3672 82.5768 -141.548 54.251 PRESSAVG: 7322000 -7.10944 32.6934 9.59221 32.6934 5.27256 -12.5994 9.59222 -12.5993 5.05947 GPRESSAVG: 7322000 -7.42303 32.7719 9.74072 32.7413 5.6166 -12.8727 9.9522 -12.3148 5.0081 TIMING: 7322000 CPU: 19279.3, 0.0025763/step Wall: 19279.3, 0.0025763/step, 1.91648 hours remaining, 207.648438 MB of memory in use. ENERGY: 7322000 635.6533 1840.7757 1714.1672 114.9520 -212237.0020 18331.4918 0.0000 0.0000 34571.8646 -155028.0975 299.8251 -189599.9621 -154942.9821 300.5143 -53.3666 -18.4735 562819.8613 1.0742 1.0672 PRESSURE: 7323000 -116.583 101.874 -14.3683 101.874 232.933 -16.9193 -14.3685 -16.9191 26.3967 GPRESSURE: 7323000 -43.3657 79.0652 -68.8515 73.285 248.414 -9.71762 46.9886 29.878 39.9222 PRESSAVG: 7323000 26.3573 -31.0632 -9.19929 -31.0632 -30.8574 -0.0911641 -9.19927 -0.0912784 18.3774 GPRESSAVG: 7323000 26.2594 -31.3372 -8.99937 -30.8919 -30.9385 -0.0384723 -9.20491 0.0833073 18.5569 TIMING: 7323000 CPU: 19281.9, 0.00258372/step Wall: 19281.9, 0.00258372/step, 1.92128 hours remaining, 207.648438 MB of memory in use. ENERGY: 7323000 583.5010 1799.2539 1696.0107 99.9052 -212255.0946 18344.5813 0.0000 0.0000 34376.8217 -155355.0210 298.1336 -189731.8426 -155253.6748 299.0876 47.5823 81.6567 560514.9797 4.6258 4.6259 PRESSURE: 7324000 -49.5818 29.2822 75.7123 29.2832 -188.761 -138.2 75.7124 -138.201 95.8099 GPRESSURE: 7324000 -60.7957 25.6993 72.7422 27.4554 -110.68 -112.81 93.591 -136.125 135.612 PRESSAVG: 7324000 -15.8257 5.10942 34.1899 5.1094 17.3189 -5.70844 34.1899 -5.70842 15.8156 GPRESSAVG: 7324000 -15.5661 5.72397 34.3241 4.904 17.11 -5.09823 34.1405 -5.98853 15.5631 TIMING: 7324000 CPU: 19284.4, 0.00257339/step Wall: 19284.4, 0.00257339/step, 1.91289 hours remaining, 207.648438 MB of memory in use. ENERGY: 7324000 638.1101 1755.6976 1710.9754 106.7846 -212403.2608 18287.6748 0.0000 0.0000 34469.4533 -155434.5651 298.9370 -189904.0184 -155342.7419 299.0124 -47.5108 -11.9544 562413.4262 5.7696 5.7024 LDB: ============= START OF LOAD BALANCING ============== 19288.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 19288.4 LDB: =============== DONE WITH MIGRATION ================ 19288.4 LDB: ============= START OF LOAD BALANCING ============== 19288.6 LDB: Largest compute 5795 load 0.022471 is 18.8% of average load 0.119546 LDB: Average compute 0.001338 is 1.1% of average load 0.119546 LDB: TIME 19288.6 LOAD: AVG 0.119546 MAX 0.165674 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.125 MB LDB: TIME 19288.6 LOAD: AVG 0.119546 MAX 0.165674 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.184 MB LDB: TIME 19288.6 LOAD: AVG 0.119546 MAX 0.165674 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.184 MB LDB: ============== END OF LOAD BALANCING =============== 19288.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19288.6 PRESSURE: 7325000 -195.679 167.053 -179.122 167.053 -234.562 65.2376 -179.122 65.2356 -130.002 GPRESSURE: 7325000 -148.618 106.242 -184.962 145.641 -181.704 101.203 -262.417 67.5636 -122.177 PRESSAVG: 7325000 -40.0029 20.9362 -16.1893 20.9362 -0.421852 16.1886 -16.1893 16.1885 27.7644 GPRESSAVG: 7325000 -40.1426 20.7529 -16.3936 20.8951 -0.0116805 16.2052 -16.1323 16.5058 27.4614 TIMING: 7325000 CPU: 19287, 0.00259282/step Wall: 19287, 0.00259282/step, 1.92661 hours remaining, 207.703125 MB of memory in use. ENERGY: 7325000 622.8105 1752.5396 1708.0630 107.3694 -212460.3142 18119.3581 0.0000 0.0000 34545.6013 -155604.5723 299.5974 -190150.1736 -155502.7471 298.7239 -186.7477 -150.8330 562202.2903 -4.2201 -4.2310 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7325000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7325000 WRITING COORDINATES TO RESTART FILE AT STEP 7325000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7325000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7326000 14.1234 -92.5794 35.9421 -92.5792 84.4439 -2.71035 35.9423 -2.70931 162.452 GPRESSURE: 7326000 86.5731 -101.808 63.9738 -149.127 114.022 -81.4368 78.0976 -9.50252 176.051 PRESSAVG: 7326000 -22.6285 23.2238 -41.3409 23.2238 -6.51886 -12.0059 -41.3409 -12.0059 11.4349 GPRESSAVG: 7326000 -22.4218 23.2917 -41.42 23.4669 -6.3867 -12.8013 -41.2805 -12.0155 11.2635 TIMING: 7326000 CPU: 19290.8, 0.00376463/step Wall: 19290.8, 0.00376463/step, 2.79629 hours remaining, 207.703125 MB of memory in use. ENERGY: 7326000 568.0017 1738.3083 1703.9021 98.1814 -212384.6922 18367.1482 0.0000 0.0000 34661.8148 -155247.3357 300.6052 -189909.1505 -155152.1435 299.1527 87.0063 125.5485 561596.6781 -5.9041 -5.8484 PRESSURE: 7327000 12.85 160.181 -107.971 160.182 183.316 -42.018 -107.97 -42.0171 131.919 GPRESSURE: 7327000 61.2909 171.265 -89.1053 62.6711 173.062 -49.217 -8.46257 -36.5398 199.4 PRESSAVG: 7327000 -23.8443 28.3082 -15.2528 28.3082 -1.25797 -12.6462 -15.2528 -12.6462 34.2531 GPRESSAVG: 7327000 -23.756 27.9535 -15.326 28.3049 -1.28062 -12.4251 -15.2346 -12.4737 34.1077 TIMING: 7327000 CPU: 19293.4, 0.00258422/step Wall: 19293.4, 0.00258422/step, 1.91878 hours remaining, 207.703125 MB of memory in use. ENERGY: 7327000 596.0917 1726.4822 1728.1711 118.0857 -212161.4495 18336.2080 0.0000 0.0000 34438.7635 -155217.6473 298.6708 -189656.4108 -155129.7197 299.7092 109.3616 144.5843 562164.3063 3.0503 3.0237 PRESSURE: 7328000 -76.2542 -128.251 232.829 -128.251 -257.483 -80.627 232.83 -80.6275 29.161 GPRESSURE: 7328000 -11.666 -150.64 206.402 -141.491 -248.479 -75.4239 285.776 -55.4606 65.2995 PRESSAVG: 7328000 18.6225 -39.3907 -1.8145 -39.3907 7.07356 0.970615 -1.81446 0.970583 -28.6561 GPRESSAVG: 7328000 18.7863 -38.9431 -2.0023 -39.6041 7.13539 1.38125 -1.89802 0.806595 -28.7118 TIMING: 7328000 CPU: 19296, 0.00257284/step Wall: 19296, 0.00257284/step, 1.90962 hours remaining, 207.703125 MB of memory in use. ENERGY: 7328000 611.3656 1753.7974 1693.6399 100.3667 -212079.6998 18198.4073 0.0000 0.0000 34582.4316 -155139.6913 299.9168 -189722.1229 -155047.4481 299.5761 -101.5253 -64.9486 561327.1736 -0.9867 -0.9301 LDB: ============= START OF LOAD BALANCING ============== 19299.9 LDB: ============== END OF LOAD BALANCING =============== 19299.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19299.9 LDB: ============= START OF LOAD BALANCING ============== 19300.2 LDB: Largest compute 5795 load 0.022705 is 19.0% of average load 0.119667 LDB: Average compute 0.001344 is 1.1% of average load 0.119667 LDB: TIME 19300.2 LOAD: AVG 0.119667 MAX 0.165622 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.164 MB LDB: TIME 19300.2 LOAD: AVG 0.119667 MAX 0.165622 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.367 MB LDB: TIME 19300.2 LOAD: AVG 0.119667 MAX 0.165622 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.367 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19300.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19300.2 PRESSURE: 7329000 77.5406 -30.0705 -29.1325 -30.0698 -32.4091 295.431 -29.1333 295.432 67.5528 GPRESSURE: 7329000 60.0355 35.0129 -9.24159 -17.2703 44.3749 276.81 -28.0084 268.871 109.733 PRESSAVG: 7329000 4.20247 18.9215 -9.85861 18.9215 37.5802 18.2661 -9.85859 18.2661 -28.9674 GPRESSAVG: 7329000 4.15681 19.0476 -9.69045 19.2338 37.3542 18.0195 -9.89083 18.2909 -28.6693 TIMING: 7329000 CPU: 19298.6, 0.00259993/step Wall: 19298.6, 0.00259993/step, 1.92901 hours remaining, 211.699219 MB of memory in use. ENERGY: 7329000 590.2423 1762.4525 1695.2593 97.8381 -211878.5991 18151.6153 0.0000 0.0000 34339.5548 -155241.6369 297.8104 -189581.1916 -155152.8915 299.4278 37.5614 71.3813 561763.8644 4.2717 4.2805 PRESSURE: 7330000 -323.564 -121.677 -105.193 -121.676 -207.109 44.9633 -105.192 44.9643 -299.688 GPRESSURE: 7330000 -218.943 -150.492 -159.736 -156.589 -223.87 78.4276 -115.302 29.2721 -275.432 PRESSAVG: 7330000 -10.0812 -27.7763 -7.18188 -27.7763 -24.2042 17.4821 -7.18186 17.4821 21.2228 GPRESSAVG: 7330000 -10.1192 -28.2858 -6.99771 -28.1027 -24.0338 17.592 -7.3515 17.3851 21.1334 TIMING: 7330000 CPU: 19301.1, 0.00257919/step Wall: 19301.1, 0.00257919/step, 1.9129 hours remaining, 211.769531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7330000 623.1118 1789.3347 1709.0410 102.7020 -212270.9569 17935.1803 0.0000 0.0000 34606.1190 -155505.4682 300.1222 -190111.5872 -155415.3876 298.5066 -276.7868 -239.4147 562753.0473 -4.3542 -4.3399 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7330000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7330000 WRITING COORDINATES TO RESTART FILE AT STEP 7330000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7330000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7331000 -34.5208 -61.0203 77.7188 -61.0193 -205.801 -138.939 77.7193 -138.939 -114.34 GPRESSURE: 7331000 35.1788 -58.0232 -1.18247 -47.4244 -179.184 -199.868 192.01 -170.748 -108.782 PRESSAVG: 7331000 22.0375 -49.3799 8.64593 -49.3799 -18.3868 12.844 8.64591 12.844 2.30658 GPRESSAVG: 7331000 22.1317 -49.4002 8.30006 -49.4835 -18.6253 12.484 9.0454 13.2744 2.31319 TIMING: 7331000 CPU: 19303.7, 0.00259236/step Wall: 19303.7, 0.00259236/step, 1.92194 hours remaining, 211.769531 MB of memory in use. ENERGY: 7331000 619.0770 1753.7636 1714.9486 99.1977 -211781.9955 17936.1792 0.0000 0.0000 34450.1811 -155208.6482 298.7698 -189658.8293 -155112.1933 299.1716 -118.2206 -84.2623 562478.6632 1.9858 1.9398 PRESSURE: 7332000 -128.086 -16.2256 -45.8978 -16.2252 -101.937 37.2792 -45.8979 37.2775 -10.5533 GPRESSURE: 7332000 -95.6248 -50.5541 -1.65902 23.4156 -31.4089 48.5419 -73.3272 26.3816 -1.15625 PRESSAVG: 7332000 -8.74081 5.4815 24.1231 5.48157 11.653 -4.84655 24.1232 -4.84657 -3.11003 GPRESSAVG: 7332000 -8.93978 5.4497 24.1393 5.8057 11.8699 -4.73546 23.583 -4.6971 -3.19745 TIMING: 7332000 CPU: 19306.3, 0.00257456/step Wall: 19306.3, 0.00257456/step, 1.90804 hours remaining, 211.769531 MB of memory in use. ENERGY: 7332000 596.9048 1817.4301 1684.8428 106.3578 -211966.0378 17870.0113 0.0000 0.0000 34368.5159 -155521.9750 298.0616 -189890.4909 -155433.4647 299.7505 -80.1921 -42.7300 561623.4958 -0.0660 -0.0891 LDB: ============= START OF LOAD BALANCING ============== 19310.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 19310.2 LDB: =============== DONE WITH MIGRATION ================ 19310.2 LDB: ============= START OF LOAD BALANCING ============== 19310.5 LDB: Largest compute 5795 load 0.021072 is 17.6% of average load 0.119645 LDB: Average compute 0.001347 is 1.1% of average load 0.119645 LDB: TIME 19310.5 LOAD: AVG 0.119645 MAX 0.168289 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.465 MB LDB: TIME 19310.5 LOAD: AVG 0.119645 MAX 0.168289 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.469 MB LDB: TIME 19310.5 LOAD: AVG 0.119645 MAX 0.168289 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.469 MB LDB: ============== END OF LOAD BALANCING =============== 19310.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19310.5 PRESSURE: 7333000 -130.461 -158.317 -163.844 -158.317 -97.139 116.367 -163.844 116.367 -280.815 GPRESSURE: 7333000 -57.2801 -204.078 -192.388 -145.008 -91.7508 213.242 -78.0682 -2.23332 -248.018 PRESSAVG: 7333000 3.45175 3.85101 -7.9868 3.85096 -33.3595 4.45203 -7.98678 4.45203 13.0981 GPRESSAVG: 7333000 3.46056 4.11518 -8.35196 3.87061 -33.383 4.46088 -7.81893 4.46905 13.2665 TIMING: 7333000 CPU: 19308.9, 0.00258503/step Wall: 19308.9, 0.00258503/step, 1.91508 hours remaining, 208.566406 MB of memory in use. ENERGY: 7333000 636.0791 1784.5228 1703.2782 90.9398 -212275.3661 17978.5072 0.0000 0.0000 34669.3372 -155412.7018 300.6705 -190082.0390 -155312.1609 298.9641 -169.4717 -132.3497 560037.8472 -5.6032 -5.5520 PRESSURE: 7334000 -87.2397 -69.7409 67.3649 -69.7422 21.5597 39.8896 67.3645 39.8892 -114.168 GPRESSURE: 7334000 -9.69916 63.5305 27.9283 -140.903 39.9171 -4.34709 126.098 89.7099 -126.391 PRESSAVG: 7334000 -0.747091 3.01096 32.8411 3.01101 36.0515 -14.8722 32.8411 -14.8722 -29.4468 GPRESSAVG: 7334000 -0.940473 2.85328 33.2842 3.14367 36.3215 -14.8856 32.6455 -14.9939 -29.3535 TIMING: 7334000 CPU: 19311.5, 0.00257228/step Wall: 19311.5, 0.00257228/step, 1.90491 hours remaining, 208.769531 MB of memory in use. ENERGY: 7334000 585.9664 1778.8547 1693.9757 82.0661 -212383.1773 18230.1536 0.0000 0.0000 34538.7786 -155473.3822 299.5382 -190012.1608 -155377.9695 299.5033 -59.9494 -32.0576 562266.9566 1.9525 2.0092 PRESSURE: 7335000 19.2299 99.7644 45.5571 99.7651 -32.321 14.9721 45.5565 14.9719 27.0692 GPRESSURE: 7335000 -18.5261 163.426 67.2786 2.99442 33.113 -2.00265 91.4987 14.9861 93.2444 PRESSAVG: 7335000 18.3451 8.77773 -27.1422 8.77773 25.5051 -6.02962 -27.1422 -6.02962 -44.5089 GPRESSAVG: 7335000 18.6093 8.75895 -27.0035 8.44279 25.4406 -5.75137 -26.7599 -6.19609 -44.7111 TIMING: 7335000 CPU: 19314, 0.00258052/step Wall: 19314, 0.00258052/step, 1.9103 hours remaining, 208.769531 MB of memory in use. ENERGY: 7335000 571.8428 1805.4640 1707.5837 110.4919 -212609.9239 18359.9569 0.0000 0.0000 34707.7339 -155346.8507 301.0035 -190054.5846 -155256.9416 298.9472 4.6594 35.9437 563739.9299 -0.2196 -0.2204 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7335000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7335000 WRITING COORDINATES TO RESTART FILE AT STEP 7335000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7335000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7336000 -335.063 -153.711 32.3817 -153.712 -159.516 16.4672 32.3818 16.466 -241.009 GPRESSURE: 7336000 -336.237 -166.796 55.6027 -97.2593 -114.387 116.04 -30.368 -119.919 -185.621 PRESSAVG: 7336000 -9.99554 22.3585 25.9777 22.3585 36.2883 10.1136 25.9777 10.1135 -30.1207 GPRESSAVG: 7336000 -9.94187 22.4415 26.3395 22.5283 36.2247 9.50581 25.7385 10.6217 -30.1694 TIMING: 7336000 CPU: 19316.6, 0.00259347/step Wall: 19316.6, 0.00259347/step, 1.91917 hours remaining, 208.769531 MB of memory in use. ENERGY: 7336000 578.9508 1820.0999 1730.5128 96.0832 -211764.8169 17779.5244 0.0000 0.0000 34439.1887 -155320.4570 298.6745 -189759.6458 -155222.1202 298.9293 -245.1958 -212.0815 562628.6797 -1.2760 -1.2955 LDB: ============= START OF LOAD BALANCING ============== 19320.6 LDB: ============== END OF LOAD BALANCING =============== 19320.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19320.6 LDB: ============= START OF LOAD BALANCING ============== 19320.8 LDB: Largest compute 5795 load 0.020142 is 16.8% of average load 0.119676 LDB: Average compute 0.001347 is 1.1% of average load 0.119676 LDB: TIME 19320.8 LOAD: AVG 0.119676 MAX 0.166894 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.309 MB LDB: TIME 19320.8 LOAD: AVG 0.119676 MAX 0.166894 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.512 MB LDB: TIME 19320.8 LOAD: AVG 0.119676 MAX 0.166894 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.512 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19320.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19320.8 PRESSURE: 7337000 -39.4441 -104.37 -85.5274 -104.37 88.6965 98.2398 -85.527 98.2376 -199.471 GPRESSURE: 7337000 -39.5148 -95.165 -41.6282 -194.706 85.4616 87.9101 -156.011 98.6641 -98.6828 PRESSAVG: 7337000 6.94823 10.8503 9.25331 10.8503 17.7731 -4.42224 9.2533 -4.42222 -29.1564 GPRESSAVG: 7337000 6.70429 10.8617 8.99097 10.8884 17.6939 -3.87369 9.00786 -4.51853 -28.9234 TIMING: 7337000 CPU: 19319.2, 0.00258661/step Wall: 19319.2, 0.00258661/step, 1.91337 hours remaining, 208.312500 MB of memory in use. ENERGY: 7337000 587.5090 1825.9321 1678.5135 101.8650 -212534.7711 18356.9527 0.0000 0.0000 34542.2297 -155441.7690 299.5681 -189983.9988 -155356.5572 299.0546 -50.0730 -17.5787 564002.1074 -1.4784 -1.5084 PRESSURE: 7338000 -15.6178 -14.3969 34.2889 -14.3973 -136.694 96.8186 34.2886 96.8179 193.042 GPRESSURE: 7338000 28.4037 -0.872744 39.9312 11.0911 -60.3955 92.1831 39.6766 26.2036 160.324 PRESSAVG: 7338000 1.00497 14.0972 10.9894 14.0972 -12.2349 -2.41348 10.9894 -2.41343 7.35888 GPRESSAVG: 7338000 1.25772 13.454 11.0381 14.063 -12.1248 -2.5786 11.4689 -2.61345 7.12699 TIMING: 7338000 CPU: 19321.8, 0.00257454/step Wall: 19321.8, 0.00257454/step, 1.90373 hours remaining, 208.515625 MB of memory in use. ENERGY: 7338000 574.8410 1762.5245 1712.6760 110.7096 -212427.4995 18270.2458 0.0000 0.0000 34592.4105 -155404.0921 300.0033 -189996.5026 -155308.7076 298.8767 13.5767 42.7774 560543.4692 -1.2903 -1.2467 PRESSURE: 7339000 -100.532 -125.307 -205.232 -125.305 -3.18591 46.6107 -205.233 46.6104 90.3055 GPRESSURE: 7339000 -64.5682 -181.453 -176.403 -104.747 57.3543 -4.3456 -194.179 -44.4108 101.189 PRESSAVG: 7339000 46.3077 -20.2753 -14.0357 -20.2753 -46.7339 -25.2621 -14.0357 -25.262 4.66656 GPRESSAVG: 7339000 46.0322 -20.2589 -13.9493 -20.3739 -46.4629 -24.9452 -14.2091 -25.2852 4.81385 TIMING: 7339000 CPU: 19324.4, 0.00257813/step Wall: 19324.4, 0.00257813/step, 1.90566 hours remaining, 208.515625 MB of memory in use. ENERGY: 7339000 617.4161 1826.1937 1687.6232 109.5048 -212332.8684 18309.9922 0.0000 0.0000 34524.5694 -155257.5691 299.4150 -189782.1385 -155164.9396 298.9991 -4.4709 31.3252 560327.4141 1.4134 1.4611 PRESSURE: 7340000 -97.7597 50.8705 -8.81856 50.8717 -117.913 -0.731236 -8.81761 -0.73213 -119.964 GPRESSURE: 7340000 10.9529 11.2878 -34.7949 97.195 -130.443 -79.0068 -31.7383 -73.0717 -110.714 PRESSAVG: 7340000 -11.2821 -36.6589 -13.3504 -36.659 -10.4461 7.68267 -13.3504 7.68263 10.294 GPRESSAVG: 7340000 -11.4701 -36.1572 -13.486 -36.968 -10.7711 7.03693 -13.5558 8.18912 10.3704 TIMING: 7340000 CPU: 19327, 0.00257918/step Wall: 19327, 0.00257918/step, 1.90572 hours remaining, 208.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7340000 613.5033 1786.5965 1703.7401 107.4289 -211848.5319 17969.1408 0.0000 0.0000 34902.3419 -154765.7804 302.6912 -189668.1223 -154673.5488 300.1494 -111.8788 -76.7347 560837.4746 -3.8114 -3.9569 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7340000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7340000 WRITING COORDINATES TO RESTART FILE AT STEP 7340000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7340000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 19331 LDB: ============== END OF LOAD BALANCING =============== 19331 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19331 LDB: ============= START OF LOAD BALANCING ============== 19331.2 LDB: Largest compute 5795 load 0.020223 is 16.9% of average load 0.119626 LDB: Average compute 0.001340 is 1.1% of average load 0.119626 LDB: TIME 19331.2 LOAD: AVG 0.119626 MAX 0.167352 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.137 MB LDB: TIME 19331.2 LOAD: AVG 0.119626 MAX 0.167352 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.211 MB LDB: TIME 19331.2 LOAD: AVG 0.119626 MAX 0.167352 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.211 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19331.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19331.3 PRESSURE: 7341000 -333.881 155.891 116.055 155.891 -325.563 -35.8711 116.056 -35.8717 -30.8562 GPRESSURE: 7341000 -305.567 263.324 118.412 176.75 -297.893 -45.5431 129.959 13.5714 9.57065 PRESSAVG: 7341000 -19.0026 30.8518 10.2511 30.8518 9.27535 -51.065 10.2511 -51.065 8.89835 GPRESSAVG: 7341000 -18.9473 30.8045 10.5169 31.0055 9.25678 -50.8581 10.4769 -51.0128 9.06509 TIMING: 7341000 CPU: 19329.6, 0.00268555/step Wall: 19329.6, 0.00268555/step, 1.98358 hours remaining, 208.582031 MB of memory in use. ENERGY: 7341000 575.1573 1773.5893 1707.3048 105.8142 -211670.4521 17745.7677 0.0000 0.0000 34629.7934 -155133.0255 300.3275 -189762.8189 -155044.2723 300.7294 -230.0999 -197.9630 562861.4476 -0.2763 -0.2085 PRESSURE: 7342000 -49.3455 40.939 58.363 40.9393 -259.13 -106.326 58.3636 -106.326 -11.6508 GPRESSURE: 7342000 -40.919 12.5057 -7.19003 59.7247 -219.589 -54.9711 13.1462 -173.32 33.8893 PRESSAVG: 7342000 -21.3715 -17.4839 13.0438 -17.4839 4.26182 -11.9754 13.0438 -11.9754 19.5335 GPRESSAVG: 7342000 -21.4093 -17.3118 12.6899 -17.2756 4.14337 -11.992 12.8858 -11.9872 19.6775 TIMING: 7342000 CPU: 19332.2, 0.00256536/step Wall: 19332.2, 0.00256536/step, 1.89409 hours remaining, 208.582031 MB of memory in use. ENERGY: 7342000 604.7471 1769.3091 1701.3404 105.1130 -211551.1975 18023.3986 0.0000 0.0000 34715.2180 -154632.0714 301.0684 -189347.2894 -154542.7733 301.0940 -106.7088 -75.5396 562629.8755 0.8079 0.8039 PRESSURE: 7343000 -50.7941 -86.3172 21.3706 -86.3182 -201.773 276.123 21.371 276.122 36.4739 GPRESSURE: 7343000 -30.6882 -75.8126 2.14365 -53.8407 -131.802 223.097 49.0759 341.737 55.3635 PRESSAVG: 7343000 -5.28667 -14.6614 6.05654 -14.6614 -13.1722 -9.58095 6.05653 -9.58097 37.6753 GPRESSAVG: 7343000 -5.54595 -14.9039 6.40717 -14.529 -13.1842 -9.42386 5.72068 -9.37403 38.0645 TIMING: 7343000 CPU: 19334.8, 0.00257474/step Wall: 19334.8, 0.00257474/step, 1.9003 hours remaining, 208.582031 MB of memory in use. ENERGY: 7343000 618.7454 1764.2919 1689.6421 105.9448 -211981.3218 17949.6900 0.0000 0.0000 34740.0380 -155112.9697 301.2836 -189853.0076 -155023.1238 300.9773 -72.0311 -35.7088 560120.4645 6.4055 6.4448 PRESSURE: 7344000 -125.585 13.2798 -223.668 13.28 0.879984 189.014 -223.668 189.015 83.1067 GPRESSURE: 7344000 -73.0348 -32.6453 -189.474 120.331 34.5398 185.283 -165.998 158.429 95.325 PRESSAVG: 7344000 43.9938 8.65704 -0.671881 8.65703 -22.4371 -9.12887 -0.671879 -9.12887 -2.24096 GPRESSAVG: 7344000 44.5338 8.66436 -0.629296 8.58858 -22.3238 -9.29184 -0.46445 -9.27114 -2.46299 TIMING: 7344000 CPU: 19337.4, 0.0025824/step Wall: 19337.4, 0.0025824/step, 1.90524 hours remaining, 208.582031 MB of memory in use. ENERGY: 7344000 607.1522 1815.2563 1699.8243 96.5802 -212268.0447 18260.6306 0.0000 0.0000 34508.8849 -155279.7161 299.2789 -189788.6010 -155181.3270 299.7184 -13.8662 18.9433 560713.4054 6.4386 6.5823 LDB: ============= START OF LOAD BALANCING ============== 19341.3 LDB: ============== END OF LOAD BALANCING =============== 19341.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19341.3 LDB: ============= START OF LOAD BALANCING ============== 19341.5 LDB: Largest compute 5795 load 0.021633 is 18.1% of average load 0.119673 LDB: Average compute 0.001341 is 1.1% of average load 0.119673 LDB: TIME 19341.6 LOAD: AVG 0.119673 MAX 0.166224 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.137 MB LDB: TIME 19341.6 LOAD: AVG 0.119673 MAX 0.166224 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.34 MB LDB: TIME 19341.6 LOAD: AVG 0.119673 MAX 0.166224 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.34 MB LDB: ============== END OF LOAD BALANCING =============== 19341.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19341.6 PRESSURE: 7345000 -182.01 74.3519 -163.556 74.3515 33.1883 -63.0851 -163.556 -63.0841 -284.325 GPRESSURE: 7345000 -142.888 6.49236 -126.135 63.3441 86.5371 -89.8363 -147.048 32.5915 -276.289 PRESSAVG: 7345000 -30.0908 -22.2078 -25.7459 -22.2077 15.4576 7.2975 -25.7459 7.2975 5.1552 GPRESSAVG: 7345000 -30.1473 -22.1673 -25.8283 -22.2366 15.3559 7.42272 -25.5396 7.19848 5.1472 TIMING: 7345000 CPU: 19340, 0.0025892/step Wall: 19340, 0.0025892/step, 1.90953 hours remaining, 208.351562 MB of memory in use. ENERGY: 7345000 574.3855 1792.9755 1691.2042 104.4716 -211965.0189 18042.6625 0.0000 0.0000 34568.7744 -155190.5451 299.7983 -189759.3195 -155092.8346 299.7616 -144.3822 -110.8799 562462.9808 -3.1593 -3.2147 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7345000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7345000 WRITING COORDINATES TO RESTART FILE AT STEP 7345000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7345000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7346000 -27.634 53.043 294.092 53.0418 -430.616 -43.674 294.091 -43.673 -42.2306 GPRESSURE: 7346000 -68.3509 96.0377 356.453 -0.969928 -340.772 55.7256 216.566 -122.565 6.29081 PRESSAVG: 7346000 2.26167 -11.4286 -37.6644 -11.4286 11.0024 -20.2335 -37.6643 -20.2334 -11.9559 GPRESSAVG: 7346000 2.25509 -11.7118 -37.5763 -11.4503 11.1711 -19.9524 -37.2019 -20.0784 -11.8304 TIMING: 7346000 CPU: 19342.5, 0.00259325/step Wall: 19342.5, 0.00259325/step, 1.9118 hours remaining, 208.554688 MB of memory in use. ENERGY: 7346000 592.5459 1791.6728 1702.9175 101.6701 -212121.7157 18063.2074 0.0000 0.0000 34589.4549 -155280.2471 299.9777 -189869.7020 -155182.0538 299.4734 -166.8270 -134.2774 562013.2109 0.4361 0.5319 PRESSURE: 7347000 -419.065 52.8356 -35.4429 52.8363 -143.024 -56.283 -35.442 -56.2838 -184.041 GPRESSURE: 7347000 -297.042 73.1241 27.3553 -10.0616 -160.382 -118.807 -60.9212 -39.499 -181.317 PRESSAVG: 7347000 -0.214017 -21.0136 2.41885 -21.0136 -1.93221 12.5998 2.41885 12.5997 13.1369 GPRESSAVG: 7347000 -0.214169 -20.7272 2.17281 -21.0598 -1.79344 12.0027 2.12129 13.1172 13.3055 TIMING: 7347000 CPU: 19345.1, 0.00257219/step Wall: 19345.1, 0.00257219/step, 1.89556 hours remaining, 208.574219 MB of memory in use. ENERGY: 7347000 618.2470 1768.7854 1707.1058 98.8832 -211905.7901 17899.5323 0.0000 0.0000 34304.2831 -155508.9533 297.5045 -189813.2364 -155420.6649 298.8740 -248.7100 -212.9135 562263.9432 3.6635 3.7660 PRESSURE: 7348000 324.026 94.6476 -44.9243 94.649 137.612 63.5211 -44.9248 63.5219 -101.876 GPRESSURE: 7348000 402.235 -10.718 25.1339 115.988 147.91 63.016 -46.2176 72.7954 -78.3029 PRESSAVG: 7348000 0.0135139 21.3771 -4.16655 21.3771 -3.67305 -8.47912 -4.16651 -8.47908 13.0112 GPRESSAVG: 7348000 0.0525362 21.3398 -3.91307 20.8757 -3.75002 -8.13599 -4.28876 -8.99157 12.9593 TIMING: 7348000 CPU: 19347.7, 0.00257409/step Wall: 19347.7, 0.00257409/step, 1.89625 hours remaining, 208.574219 MB of memory in use. ENERGY: 7348000 627.3147 1799.7330 1703.3404 115.4044 -212150.5498 18292.0826 0.0000 0.0000 34529.8169 -155082.8578 299.4605 -189612.6747 -154988.6044 299.0596 119.9209 157.2805 560298.0126 3.1172 3.0873 LDB: ============= START OF LOAD BALANCING ============== 19351.6 LDB: ============== END OF LOAD BALANCING =============== 19351.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19351.6 LDB: ============= START OF LOAD BALANCING ============== 19351.9 LDB: Largest compute 5795 load 0.022316 is 18.7% of average load 0.119605 LDB: Average compute 0.001346 is 1.1% of average load 0.119605 LDB: TIME 19351.9 LOAD: AVG 0.119605 MAX 0.1646 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.609 MB LDB: TIME 19351.9 LOAD: AVG 0.119605 MAX 0.1646 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.812 MB LDB: TIME 19351.9 LOAD: AVG 0.119605 MAX 0.1646 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.812 MB LDB: ============== END OF LOAD BALANCING =============== 19351.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19351.9 PRESSURE: 7349000 -210.823 74.1252 59.5151 74.1254 -265.155 17.0839 59.5153 17.083 -84.0061 GPRESSURE: 7349000 -143.222 181.922 39.2993 61.3747 -208.84 -19.9173 24.7158 -22.9829 -94.0023 PRESSAVG: 7349000 0.159644 54.5463 4.78847 54.5463 -7.56867 -17.0666 4.78846 -17.0665 -6.37549 GPRESSAVG: 7349000 -0.176479 54.5127 4.96242 55.1603 -7.45461 -17.0948 4.92379 -17.331 -6.25598 TIMING: 7349000 CPU: 19350.3, 0.00258859/step Wall: 19350.3, 0.00258859/step, 1.90621 hours remaining, 211.480469 MB of memory in use. ENERGY: 7349000 601.8316 1754.6495 1696.3305 113.3692 -212231.2556 18079.1981 0.0000 0.0000 34541.3288 -155444.5478 299.5603 -189985.8766 -155349.3715 299.7826 -186.6614 -148.6879 562837.0179 -4.5948 -4.6290 PRESSURE: 7350000 30.4359 143.843 109.445 143.842 228.952 104.888 109.444 104.888 -151.971 GPRESSURE: 7350000 78.0443 31.8841 169.61 153.068 268.774 18.8064 93.5822 128.871 -147.972 PRESSAVG: 7350000 11.4734 44.3797 23.6662 44.3797 -0.750699 0.355748 23.6661 0.355706 -17.0288 GPRESSAVG: 7350000 11.7718 44.5703 23.5113 44.5381 -0.958186 0.325243 23.8054 0.157405 -17.1432 TIMING: 7350000 CPU: 19352.9, 0.00259851/step Wall: 19352.9, 0.00259851/step, 1.91279 hours remaining, 211.886719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7350000 605.9369 1818.9844 1687.5792 104.4233 -212027.9883 18247.5001 0.0000 0.0000 34411.7881 -155151.7762 298.4369 -189563.5643 -155057.9557 299.6565 35.8058 66.2822 560833.1784 -2.1020 -2.1099 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7350000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7350000 WRITING COORDINATES TO RESTART FILE AT STEP 7350000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7350000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7351000 146.765 -69.6984 -46.0763 -69.6983 -20.9073 -11.9253 -46.0767 -11.9246 283.57 GPRESSURE: 7351000 219.437 -85.147 -25.8388 -0.981483 78.7861 -7.70663 -6.99503 19.0237 219.206 PRESSAVG: 7351000 -9.24719 24.8488 -21.1099 24.8488 14.5088 -8.37248 -21.1099 -8.37248 6.46253 GPRESSAVG: 7351000 -9.13714 24.9937 -21.0796 24.7403 14.802 -8.05255 -21.2418 -8.34014 6.28489 TIMING: 7351000 CPU: 19355.6, 0.00270914/step Wall: 19355.6, 0.00270914/step, 1.99347 hours remaining, 212.011719 MB of memory in use. ENERGY: 7351000 558.4815 1773.6740 1711.6297 105.3730 -212195.1569 18437.7781 0.0000 0.0000 34395.8848 -155212.3357 298.2990 -189608.2206 -155121.2397 300.1929 136.4757 172.4765 559299.3290 3.9080 3.9832 PRESSURE: 7352000 29.225 -44.6925 99.0146 -44.6931 -25.7099 147.612 99.0141 147.611 48.0541 GPRESSURE: 7352000 56.7041 -53.7849 175.907 15.6418 37.3079 161.747 93.7873 90.1538 47.7276 PRESSAVG: 7352000 56.3233 -22.1064 -22.8469 -22.1064 2.8226 -36.5403 -22.8469 -36.5403 -43.8017 GPRESSAVG: 7352000 56.669 -21.7112 -22.8021 -22.4963 2.50839 -36.6727 -22.8132 -36.103 -43.6735 TIMING: 7352000 CPU: 19358.2, 0.00257539/step Wall: 19358.2, 0.00257539/step, 1.89435 hours remaining, 212.011719 MB of memory in use. ENERGY: 7352000 561.6156 1787.1936 1685.9471 104.9730 -212325.4712 18272.0378 0.0000 0.0000 34755.0094 -155158.6946 301.4135 -189913.7040 -155066.8000 299.6331 17.1897 47.2465 562508.2547 5.1147 5.1680 LDB: ============= START OF LOAD BALANCING ============== 19362.1 LDB: ============== END OF LOAD BALANCING =============== 19362.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19362.1 LDB: ============= START OF LOAD BALANCING ============== 19362.4 LDB: Largest compute 5795 load 0.021705 is 18.1% of average load 0.119618 LDB: Average compute 0.001343 is 1.1% of average load 0.119618 LDB: TIME 19362.4 LOAD: AVG 0.119618 MAX 0.165403 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.305 MB LDB: TIME 19362.4 LOAD: AVG 0.119618 MAX 0.165403 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.383 MB LDB: TIME 19362.4 LOAD: AVG 0.119618 MAX 0.165403 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.383 MB LDB: ============== END OF LOAD BALANCING =============== 19362.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19362.4 PRESSURE: 7353000 68.5662 134.56 -173.096 134.562 168.757 -65.1335 -173.097 -65.1342 6.77553 GPRESSURE: 7353000 90.8041 80.0432 -167.612 182.971 221.181 -22.6458 -119.151 -49.684 38.3444 PRESSAVG: 7353000 44.4342 -10.7542 -8.65318 -10.7542 -15.6729 -1.68115 -8.65315 -1.68115 1.61951 GPRESSAVG: 7353000 44.5796 -11.3894 -8.44598 -10.0225 -15.885 -1.55387 -8.96959 -1.91029 1.70788 TIMING: 7353000 CPU: 19360.8, 0.00258988/step Wall: 19360.8, 0.00258988/step, 1.90428 hours remaining, 208.636719 MB of memory in use. ENERGY: 7353000 589.8456 1768.9366 1720.9077 97.9712 -212598.1327 18348.6965 0.0000 0.0000 34560.8902 -155510.8849 299.7300 -190071.7751 -155418.8846 299.4547 81.3663 116.7766 562292.9944 10.1269 10.1342 PRESSURE: 7354000 -6.29224 80.0761 -19.7454 80.0761 90.6532 24.7387 -19.7457 24.7395 -281.781 GPRESSURE: 7354000 20.0005 157.702 -34.7582 98.1389 115.607 38.5321 -40.0233 -32.8508 -219.899 PRESSAVG: 7354000 4.42046 -29.8919 -8.89492 -29.892 -17.0345 -18.2011 -8.89489 -18.2011 19.5646 GPRESSAVG: 7354000 4.4427 -29.7213 -9.04783 -30.1668 -17.0258 -18.2278 -8.66718 -18.0822 19.6374 TIMING: 7354000 CPU: 19363.4, 0.00260006/step Wall: 19363.4, 0.00260006/step, 1.91104 hours remaining, 208.707031 MB of memory in use. ENERGY: 7354000 596.1354 1753.6369 1679.4834 106.8509 -212412.1988 18174.2148 0.0000 0.0000 34588.7501 -155513.1272 299.9716 -190101.8773 -155420.3467 299.0172 -65.8068 -28.0971 560100.8993 2.3169 2.3515 PRESSURE: 7355000 -187.255 64.816 -268.68 64.8158 -1.36754 110.205 -268.681 110.205 142.304 GPRESSURE: 7355000 -113.555 65.7724 -251.815 75.627 -11.0144 103.444 -279.224 166.606 186.085 PRESSAVG: 7355000 41.8803 4.17016 -17.1429 4.17016 -20.421 28.5822 -17.1428 28.5823 -18.4403 GPRESSAVG: 7355000 41.7598 3.84168 -17.1349 4.26269 -20.2656 28.6095 -17.6197 28.4833 -18.3526 TIMING: 7355000 CPU: 19366, 0.00260102/step Wall: 19366, 0.00260102/step, 1.91103 hours remaining, 208.707031 MB of memory in use. ENERGY: 7355000 585.4847 1767.8997 1682.9072 94.8990 -212393.4697 18401.4982 0.0000 0.0000 34282.6092 -155578.1717 297.3166 -189860.7809 -155491.4254 298.6321 -15.4393 20.5052 562839.0525 1.0063 1.0472 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7355000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7355000 WRITING COORDINATES TO RESTART FILE AT STEP 7355000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7355000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7356000 43.434 194.394 -272.407 194.393 -50.5342 -5.51429 -272.408 -5.51514 136.343 GPRESSURE: 7356000 137.351 163.861 -249.227 127.884 -37.7262 -33.2096 -258.507 -17.486 142.046 PRESSAVG: 7356000 31.2321 22.1015 7.54779 22.1015 -45.5051 -14.9748 7.54783 -14.9748 -12.2316 GPRESSAVG: 7356000 31.1258 22.5162 7.17385 21.9838 -45.3127 -15.1504 8.18472 -14.7888 -12.3127 TIMING: 7356000 CPU: 19368.6, 0.00266208/step Wall: 19368.6, 0.00266208/step, 1.95515 hours remaining, 208.707031 MB of memory in use. ENERGY: 7356000 645.7600 1797.8776 1697.6997 102.3393 -212538.4728 18401.5135 0.0000 0.0000 34622.1149 -155271.1678 300.2609 -189893.2827 -155182.4624 299.2953 43.0808 80.5570 561601.1503 -8.8348 -8.8332 LDB: ============= START OF LOAD BALANCING ============== 19372.5 LDB: ============== END OF LOAD BALANCING =============== 19372.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19372.5 LDB: ============= START OF LOAD BALANCING ============== 19372.8 LDB: Largest compute 5795 load 0.020757 is 17.3% of average load 0.119663 LDB: Average compute 0.001345 is 1.1% of average load 0.119663 LDB: TIME 19372.8 LOAD: AVG 0.119663 MAX 0.166928 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.535 MB LDB: TIME 19372.8 LOAD: AVG 0.119663 MAX 0.166928 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.535 MB LDB: TIME 19372.8 LOAD: AVG 0.119663 MAX 0.166928 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.535 MB LDB: ============== END OF LOAD BALANCING =============== 19372.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19372.8 PRESSURE: 7357000 -103.356 -211.041 -9.09378 -211.043 28.473 254.685 -9.09417 254.685 54.0993 GPRESSURE: 7357000 -61.5137 -168.429 3.10757 -214.807 35.8015 321.586 -18.3249 278.569 99.956 PRESSAVG: 7357000 17.6983 -11.2853 -2.30886 -11.2853 18.7578 4.00942 -2.30889 4.00944 -2.1392 GPRESSAVG: 7357000 17.8823 -11.7111 -2.05022 -10.8531 18.7838 4.05621 -2.4513 3.92557 -2.22393 TIMING: 7357000 CPU: 19371.2, 0.00259382/step Wall: 19371.2, 0.00259382/step, 1.90429 hours remaining, 208.566406 MB of memory in use. ENERGY: 7357000 587.8599 1773.8478 1731.8150 108.3871 -212392.1299 18141.6276 0.0000 0.0000 34453.1003 -155595.4922 298.7952 -190048.5924 -155507.3132 298.9858 -6.9280 24.7479 561203.6518 11.4390 11.4807 PRESSURE: 7358000 -141.187 5.06362 -127.394 5.064 127.065 -55.9758 -127.396 -55.9756 53.7551 GPRESSURE: 7358000 -91.1345 36.6888 -163.15 -103.952 213.617 -87.287 -56.8367 -8.54285 18.0141 PRESSAVG: 7358000 32.2852 15.1916 -4.52447 15.1916 -56.3684 14.2894 -4.52448 14.2893 42.0436 GPRESSAVG: 7358000 32.3413 15.2062 -4.86821 14.9746 -56.2161 14.1507 -4.62389 14.193 41.9506 TIMING: 7358000 CPU: 19373.8, 0.00257748/step Wall: 19373.8, 0.00257748/step, 1.89159 hours remaining, 208.636719 MB of memory in use. ENERGY: 7358000 610.1673 1745.6672 1690.3366 112.0167 -212828.0893 18353.9490 0.0000 0.0000 34725.5426 -155590.4100 301.1579 -190315.9526 -155496.1840 298.3877 13.2110 46.8323 558444.2088 5.9868 6.0253 PRESSURE: 7359000 134.68 103.493 -19.8859 103.493 -25.2289 -72.1224 -19.886 -72.1223 -135.399 GPRESSURE: 7359000 128.008 117.849 -114.093 25.6582 31.4619 -87.0477 -10.8071 -122.899 -94.8079 PRESSAVG: 7359000 42.7051 0.899265 14.2448 0.89927 -19.2906 -17.5409 14.2448 -17.5409 -21.343 GPRESSAVG: 7359000 42.4317 0.891793 14.0551 1.02838 -19.4475 -17.9628 14.1178 -17.6646 -21.2752 TIMING: 7359000 CPU: 19376.4, 0.0025708/step Wall: 19376.4, 0.0025708/step, 1.88597 hours remaining, 208.636719 MB of memory in use. ENERGY: 7359000 591.6218 1815.2341 1694.2606 83.8884 -212177.4082 18371.9869 0.0000 0.0000 34043.9823 -155576.4341 295.2471 -189620.4164 -155490.0399 298.5661 -8.6494 21.5541 563020.1056 0.6905 0.5697 PRESSURE: 7360000 6.23378 126.928 62.7975 126.929 -245.841 -25.222 62.7968 -25.2226 85.7774 GPRESSURE: 7360000 -15.5642 102.607 139.016 154.227 -164.149 12.2522 24.1981 -13.6083 135.336 PRESSAVG: 7360000 -1.98207 -24.4463 31.4607 -24.4463 -21.3653 -20.1176 31.4607 -20.1176 23.262 GPRESSAVG: 7360000 -2.03116 -23.9782 31.482 -24.4519 -21.3742 -19.5856 31.6394 -20.0579 23.2656 TIMING: 7360000 CPU: 19378.9, 0.00257998/step Wall: 19378.9, 0.00257998/step, 1.89198 hours remaining, 208.636719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7360000 577.3601 1787.1219 1680.4749 99.4840 -212197.3354 18421.7838 0.0000 0.0000 34394.9756 -155236.1351 298.2911 -189631.1107 -155147.5124 298.6414 -51.2767 -14.7922 564351.5837 -0.0285 -0.0466 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7360000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7360000 WRITING COORDINATES TO RESTART FILE AT STEP 7360000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7360000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 19382.9 LDB: ============== END OF LOAD BALANCING =============== 19382.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19382.9 LDB: ============= START OF LOAD BALANCING ============== 19383.1 LDB: Largest compute 5795 load 0.019671 is 16.4% of average load 0.119771 LDB: Average compute 0.001343 is 1.1% of average load 0.119771 LDB: TIME 19383.2 LOAD: AVG 0.119771 MAX 0.167859 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.922 MB LDB: TIME 19383.2 LOAD: AVG 0.119771 MAX 0.167859 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.125 MB LDB: TIME 19383.2 LOAD: AVG 0.119771 MAX 0.167859 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.125 MB LDB: ============== END OF LOAD BALANCING =============== 19383.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19383.2 PRESSURE: 7361000 11.1456 -95.2364 6.93628 -95.2359 -88.5264 -28.8068 6.93481 -28.8085 -10.6828 GPRESSURE: 7361000 3.04959 -63.0328 77.7697 -92.178 -25.2545 -38.3777 -69.6156 -126.059 33.3704 PRESSAVG: 7361000 -8.0779 -17.6504 29.43 -17.6504 -15.6743 -30.4919 29.43 -30.4919 24.8834 GPRESSAVG: 7361000 -8.19363 -18.2136 29.3735 -17.4963 -15.4928 -30.7438 29.3076 -31.1566 24.6921 TIMING: 7361000 CPU: 19381.6, 0.00261696/step Wall: 19381.6, 0.00261696/step, 1.91838 hours remaining, 208.070312 MB of memory in use. ENERGY: 7361000 621.8837 1816.4482 1692.2165 106.8936 -212252.5076 18264.9119 0.0000 0.0000 34615.5470 -155134.6068 300.2040 -189750.1538 -155036.8152 299.5457 -29.3545 3.7218 562478.9897 0.3771 0.3352 PRESSURE: 7362000 -23.3222 -116.36 127.768 -116.361 173.301 -136.442 127.769 -136.442 103.077 GPRESSURE: 7362000 11.7329 -95.9739 66.9202 -89.1459 218.327 -101.209 59.2322 -157.506 122.599 PRESSAVG: 7362000 -21.9006 -21.3581 -2.63763 -21.3581 -1.30179 -18.3115 -2.63761 -18.3115 8.37322 GPRESSAVG: 7362000 -21.7248 -21.1945 -2.43635 -21.5834 -1.48727 -18.0267 -2.64205 -18.2116 8.44128 TIMING: 7362000 CPU: 19384.1, 0.00257425/step Wall: 19384.1, 0.00257425/step, 1.88635 hours remaining, 208.273438 MB of memory in use. ENERGY: 7362000 605.4732 1826.9331 1702.6720 95.7686 -212827.5026 18547.4211 0.0000 0.0000 34517.0109 -155532.2237 299.3494 -190049.2346 -155433.6020 299.5255 84.3519 117.5527 561798.6478 -4.9430 -4.9236 PRESSURE: 7363000 56.9166 -124.16 -74.3229 -124.16 -284.974 30.4343 -74.3226 30.4342 -120.978 GPRESSURE: 7363000 78.1012 -173.139 -21.5059 -128.668 -238.575 22.6283 -48.8374 47.3249 -94.727 PRESSAVG: 7363000 18.2454 12.6243 -17.3755 12.6243 -4.3217 -21.8256 -17.3755 -21.8256 -13.4615 GPRESSAVG: 7363000 18.3128 12.67 -17.5588 13.1393 -4.34589 -22.2157 -17.8388 -21.733 -13.4141 TIMING: 7363000 CPU: 19386.7, 0.00256372/step Wall: 19386.7, 0.00256372/step, 1.87793 hours remaining, 208.273438 MB of memory in use. ENERGY: 7363000 578.8738 1751.9157 1683.4079 100.8772 -212403.1956 18240.3417 0.0000 0.0000 34234.5005 -155813.2788 296.8993 -190047.7793 -155720.3920 298.9106 -116.3449 -85.0669 561685.6668 0.1541 0.1843 PRESSURE: 7364000 -53.3108 111.083 41.0292 111.083 23.035 62.3554 41.0299 62.3548 4.07455 GPRESSURE: 7364000 -17.818 104.14 59.9391 69.0011 86.2653 171.404 -24.2245 7.28099 10.9316 PRESSAVG: 7364000 -6.19905 -28.4281 -5.35518 -28.4281 2.39788 0.363557 -5.35517 0.363569 9.07971 GPRESSAVG: 7364000 -6.19063 -28.3416 -5.40474 -28.502 2.58056 0.167193 -4.8903 0.208984 8.85283 TIMING: 7364000 CPU: 19389.3, 0.00256912/step Wall: 19389.3, 0.00256912/step, 1.88117 hours remaining, 208.476562 MB of memory in use. ENERGY: 7364000 606.3370 1722.7919 1703.7814 93.1805 -212648.4666 18507.6049 0.0000 0.0000 34295.2671 -155719.5037 297.4263 -190014.7709 -155629.9812 297.8901 -8.7338 26.4597 560942.0513 1.7595 1.7476 LDB: ============= START OF LOAD BALANCING ============== 19393.2 LDB: ============== END OF LOAD BALANCING =============== 19393.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19393.2 LDB: ============= START OF LOAD BALANCING ============== 19393.5 LDB: Largest compute 5795 load 0.022568 is 18.9% of average load 0.119578 LDB: Average compute 0.001351 is 1.1% of average load 0.119578 LDB: TIME 19393.5 LOAD: AVG 0.119578 MAX 0.164586 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.125 MB LDB: TIME 19393.5 LOAD: AVG 0.119578 MAX 0.164586 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.188 MB LDB: TIME 19393.5 LOAD: AVG 0.119578 MAX 0.164586 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.188 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19393.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19393.5 PRESSURE: 7365000 -67.4787 10.1068 55.5297 10.1064 44.5692 -15.2182 55.5284 -15.2181 -171.31 GPRESSURE: 7365000 -71.1443 -0.677087 26.429 23.3742 144.312 11.9117 117.532 -31.3087 -162.365 PRESSAVG: 7365000 9.46542 2.04432 37.7663 2.04435 7.20153 -6.4561 37.7663 -6.45611 -10.0288 GPRESSAVG: 7365000 9.34532 1.67021 38.0132 1.80108 7.31731 -6.17763 37.6377 -6.96076 -10.0888 TIMING: 7365000 CPU: 19391.8, 0.00258475/step Wall: 19391.8, 0.00258475/step, 1.89189 hours remaining, 209.261719 MB of memory in use. ENERGY: 7365000 615.9706 1785.7668 1658.6689 91.5702 -212581.8357 18363.4811 0.0000 0.0000 34294.2407 -155772.1374 297.4174 -190066.3781 -155678.4301 298.0450 -64.7397 -29.7325 560291.3638 2.2127 2.1913 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7365000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7365000 WRITING COORDINATES TO RESTART FILE AT STEP 7365000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7365000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7366000 97.7955 -103.191 88.4071 -103.192 161.12 42.6928 88.407 42.6914 -29.5768 GPRESSURE: 7366000 66.3954 -140.256 18.2943 -39.2021 225.58 118.376 122.849 2.03816 35.6698 PRESSAVG: 7366000 -0.909264 25.2616 -12.8537 25.2616 27.2905 -2.46898 -12.8537 -2.46899 -27.2978 GPRESSAVG: 7366000 -0.787413 25.3603 -13.1316 25.5316 26.9583 -2.85505 -13.0927 -1.71262 -27.1183 TIMING: 7366000 CPU: 19394.4, 0.00259814/step Wall: 19394.4, 0.00259814/step, 1.90097 hours remaining, 209.535156 MB of memory in use. ENERGY: 7366000 581.9469 1744.8648 1705.5994 116.6867 -212964.0094 18482.0879 0.0000 0.0000 34506.5757 -155826.2479 299.2589 -190332.8237 -155731.7387 298.1596 76.4461 109.2151 560179.4628 -0.3055 -0.3158 PRESSURE: 7367000 319.999 -83.8563 -66.9128 -83.8574 24.757 -138.25 -66.9126 -138.25 139.4 GPRESSURE: 7367000 344.221 -156.262 -68.4962 -32.4419 56.7841 -120.3 -70.1998 -130.229 176.77 PRESSAVG: 7367000 30.9836 10.481 -12.5044 10.481 -17.4781 -12.8209 -12.5043 -12.8209 -8.50908 GPRESSAVG: 7367000 30.7362 11.0346 -12.4513 10.0316 -17.1731 -11.942 -12.1843 -13.5251 -8.65424 TIMING: 7367000 CPU: 19397, 0.00257765/step Wall: 19397, 0.00257765/step, 1.88526 hours remaining, 209.535156 MB of memory in use. ENERGY: 7367000 610.0486 1788.3490 1692.0748 100.0172 -212994.0966 18702.3968 0.0000 0.0000 34253.4690 -155847.7412 297.0638 -190101.2101 -155754.9289 297.9686 161.3855 192.5918 560274.4115 1.6655 1.6363 PRESSURE: 7368000 -117.254 28.1153 -37.7889 28.1156 -307.127 47.1186 -37.7887 47.1193 294.09 GPRESSURE: 7368000 -95.0121 -40.9248 20.6577 4.07702 -254.869 73.6796 -107.463 37.8937 316.052 PRESSAVG: 7368000 -3.98186 -19.6237 -3.57918 -19.6237 -29.1719 -7.85434 -3.57918 -7.85433 41.7368 GPRESSAVG: 7368000 -4.03274 -20.1396 -3.50847 -19.2824 -29.1344 -8.27719 -3.78759 -7.40762 41.7952 TIMING: 7368000 CPU: 19399.6, 0.00257053/step Wall: 19399.6, 0.00257053/step, 1.87934 hours remaining, 209.535156 MB of memory in use. ENERGY: 7368000 589.0646 1819.1742 1711.7067 107.1302 -213197.5600 18411.2533 0.0000 0.0000 34652.2589 -155906.9722 300.5224 -190559.2310 -155803.3020 298.3219 -43.4303 -11.2763 559657.9218 2.8610 2.8760 LDB: ============= START OF LOAD BALANCING ============== 19403.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 19403.5 LDB: =============== DONE WITH MIGRATION ================ 19403.5 LDB: ============= START OF LOAD BALANCING ============== 19403.8 LDB: Largest compute 5795 load 0.021844 is 18.3% of average load 0.119596 LDB: Average compute 0.001350 is 1.1% of average load 0.119596 LDB: TIME 19403.8 LOAD: AVG 0.119596 MAX 0.163526 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.387 MB LDB: TIME 19403.8 LOAD: AVG 0.119596 MAX 0.163526 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.59 MB LDB: TIME 19403.8 LOAD: AVG 0.119596 MAX 0.163526 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.59 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19403.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19403.8 PRESSURE: 7369000 -170.471 -65.6773 -103.717 -65.6784 58.5082 -214.941 -103.716 -214.94 10.626 GPRESSURE: 7369000 -172.541 -36.6285 -125.197 -27.5218 154.325 -161.107 -21.2591 -221.49 25.1601 PRESSAVG: 7369000 -9.32557 -24.7655 2.71481 -24.7655 -28.9832 -11.8216 2.71479 -11.8216 21.2005 GPRESSAVG: 7369000 -9.45794 -24.6632 2.68657 -24.8356 -28.7753 -11.6809 2.92967 -11.9643 21.4543 TIMING: 7369000 CPU: 19402.2, 0.00259014/step Wall: 19402.2, 0.00259014/step, 1.89296 hours remaining, 209.082031 MB of memory in use. ENERGY: 7369000 591.7566 1789.3958 1695.4309 90.1611 -212495.3762 18126.9697 0.0000 0.0000 34395.3487 -155806.3135 298.2943 -190201.6622 -155719.0796 298.2418 -33.7791 2.3147 561793.8234 -5.7028 -5.5930 PRESSURE: 7370000 -139.199 -79.8813 -90.1753 -79.8798 95.7648 -68.9086 -90.1751 -68.9082 111.446 GPRESSURE: 7370000 -92.8731 -13.4992 -72.1492 -47.0503 140.601 -88.4177 -74.5359 -83.1603 116.328 PRESSAVG: 7370000 10.9592 -22.1827 13.8174 -22.1827 -9.7414 -15.4914 13.8173 -15.4914 12.0174 GPRESSAVG: 7370000 11.0301 -21.9759 13.8303 -21.9341 -9.56492 -15.8865 13.5706 -15.4319 11.9674 TIMING: 7370000 CPU: 19404.8, 0.00257343/step Wall: 19404.8, 0.00257343/step, 1.88003 hours remaining, 209.285156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7370000 608.1533 1824.7545 1702.4548 104.4538 -212501.5448 18244.0389 0.0000 0.0000 34426.9907 -155590.6989 298.5687 -190017.6895 -155491.5204 298.4287 22.6705 54.6853 561165.3323 4.4118 4.4775 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7370000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7370000 WRITING COORDINATES TO RESTART FILE AT STEP 7370000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7370000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7371000 37.5979 -64.6461 6.9989 -64.6459 189.729 137.783 6.99825 137.783 -25.376 GPRESSURE: 7371000 74.4089 -110.531 89.1982 -45.1952 197.238 11.099 -61.5502 210.581 23.2798 PRESSAVG: 7371000 6.00708 -19.5264 14.3361 -19.5264 -14.6009 35.8124 14.3361 35.8124 12.8649 GPRESSAVG: 7371000 6.32799 -19.3332 14.3625 -19.67 -14.7961 35.2417 14.5819 35.8614 12.7234 TIMING: 7371000 CPU: 19407.5, 0.0027497/step Wall: 19407.5, 0.0027497/step, 2.00804 hours remaining, 209.410156 MB of memory in use. ENERGY: 7371000 616.9054 1763.9048 1717.4265 107.6784 -212598.6645 18403.2106 0.0000 0.0000 34225.9441 -155763.5947 296.8251 -189989.5388 -155675.8803 298.2804 67.3169 98.3087 560070.9165 1.4237 1.4184 PRESSURE: 7372000 -19.775 64.6417 -0.102823 64.6429 -15.7999 81.2546 -0.102222 81.2552 -185.746 GPRESSURE: 7372000 -27.1883 78.9619 44.1706 12.5125 23.1646 94.3843 21.1124 -14.3775 -119.574 PRESSAVG: 7372000 -24.7024 1.79804 -8.36234 1.79806 28.7503 6.97874 -8.36231 6.97869 9.28563 GPRESSAVG: 7372000 -24.9362 1.08346 -8.2745 2.27575 28.8942 7.21747 -8.83653 6.8725 9.31442 TIMING: 7372000 CPU: 19410.1, 0.00257631/step Wall: 19410.1, 0.00257631/step, 1.88071 hours remaining, 209.410156 MB of memory in use. ENERGY: 7372000 559.5272 1764.9085 1713.2674 94.4894 -212402.1914 18071.0603 0.0000 0.0000 34581.6458 -155617.2928 299.9100 -190198.9386 -155515.7154 298.4382 -73.7738 -41.1991 561914.1986 4.4445 4.4241 LDB: ============= START OF LOAD BALANCING ============== 19414 LDB: ============== END OF LOAD BALANCING =============== 19414 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19414 LDB: ============= START OF LOAD BALANCING ============== 19414.3 LDB: Largest compute 5795 load 0.021743 is 18.2% of average load 0.119593 LDB: Average compute 0.001350 is 1.1% of average load 0.119593 LDB: TIME 19414.3 LOAD: AVG 0.119593 MAX 0.163923 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.473 MB LDB: TIME 19414.3 LOAD: AVG 0.119593 MAX 0.163923 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.547 MB LDB: TIME 19414.3 LOAD: AVG 0.119593 MAX 0.163923 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.547 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19414.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19414.3 PRESSURE: 7373000 74.6181 -51.2976 -55.072 -51.2975 55.5765 -21.1916 -55.0715 -21.1893 -94.8906 GPRESSURE: 7373000 94.4744 36.3557 6.10614 -104.786 57.3702 -113.068 -47.7899 -10.6714 -22.4909 PRESSAVG: 7373000 34.186 -15.3029 -12.5963 -15.3029 -0.527273 -19.3226 -12.5963 -19.3226 -15.1399 GPRESSAVG: 7373000 33.9648 -14.6432 -12.8696 -15.6357 -0.538218 -19.12 -12.0973 -19.1245 -14.9351 TIMING: 7373000 CPU: 19412.7, 0.00259086/step Wall: 19412.7, 0.00259086/step, 1.89061 hours remaining, 208.164062 MB of memory in use. ENERGY: 7373000 593.5913 1720.1388 1727.8162 93.4222 -212185.5356 18269.1133 0.0000 0.0000 34395.4539 -155385.9998 298.2952 -189781.4538 -155291.0972 298.9601 11.7680 43.1179 561453.0683 6.1729 6.1638 PRESSURE: 7374000 -69.3065 21.8159 -114.703 21.8165 -297.883 -69.5572 -114.704 -69.5562 67.8611 GPRESSURE: 7374000 -68.0562 37.8134 -131.091 60.5095 -191.498 6.51804 19.6211 -44.8517 64.4877 PRESSAVG: 7374000 -30.2579 4.74417 -3.952 4.74418 44.0631 30.1582 -3.95198 30.1581 -16.1802 GPRESSAVG: 7374000 -30.0871 4.549 -4.07963 4.81662 44.1631 29.9692 -3.83738 30.0028 -16.5959 TIMING: 7374000 CPU: 19415.2, 0.0025713/step Wall: 19415.2, 0.0025713/step, 1.87562 hours remaining, 208.570312 MB of memory in use. ENERGY: 7374000 608.3460 1723.7342 1695.4385 97.6988 -212140.2511 17955.4181 0.0000 0.0000 34304.7581 -155754.8574 297.5087 -190059.6154 -155656.0900 299.1881 -99.7761 -65.0220 560915.6653 -0.7917 -0.8400 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7375000 WRITING COORDINATES TO RESTART FILE AT STEP 7375000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7375000 -127.461 -123.593 -49.8556 -123.593 45.5287 -45.934 -49.8548 -45.9338 53.1371 GPRESSURE: 7375000 -40.4253 -157.163 -1.80595 -95.2161 78.9674 -24.3821 -93.4599 -41.2362 21.3995 PRESSAVG: 7375000 -3.43763 16.4293 -29.035 16.4293 -8.82261 -6.72602 -29.035 -6.72602 25.0298 GPRESSAVG: 7375000 -3.25331 16.4294 -28.9663 16.2876 -9.01253 -6.40828 -29.2719 -6.44184 24.9788 TIMING: 7375000 CPU: 19417.8, 0.00258639/step Wall: 19417.8, 0.00258639/step, 1.88591 hours remaining, 208.570312 MB of memory in use. ENERGY: 7375000 624.8588 1736.2246 1702.7171 96.9224 -212394.4207 18236.9867 0.0000 0.0000 34431.9514 -155564.7598 298.6117 -189996.7112 -155479.5510 298.7736 -9.5985 19.9805 562838.4223 4.2565 4.2377 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7375000 WRITING VELOCITIES TO RESTART FILE AT STEP 7375000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7376000 -70.6858 17.4115 -177.238 17.413 -313.528 -155.466 -177.237 -155.467 -30.1762 GPRESSURE: 7376000 -16.1206 53.0867 -94.3658 -1.49304 -230.083 -126.484 -142.599 -150.043 -60.158 PRESSAVG: 7376000 8.58258 21.5981 -21.3959 21.5981 0.16954 -13.1082 -21.3959 -13.1083 7.45492 GPRESSAVG: 7376000 8.56203 21.8297 -21.3565 21.2634 -0.0210297 -13.3803 -21.0829 -13.0168 7.81584 TIMING: 7376000 CPU: 19420.4, 0.00260392/step Wall: 19420.4, 0.00260392/step, 1.89797 hours remaining, 208.570312 MB of memory in use. ENERGY: 7376000 613.2827 1759.6180 1693.1989 96.4102 -212341.9198 18230.4573 0.0000 0.0000 34707.1051 -155241.8477 300.9980 -189948.9528 -155152.1076 299.3615 -138.1300 -102.1206 561707.4223 5.4023 5.4523 LDB: ============= START OF LOAD BALANCING ============== 19424.4 LDB: ============== END OF LOAD BALANCING =============== 19424.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19424.4 LDB: ============= START OF LOAD BALANCING ============== 19424.6 LDB: Largest compute 5795 load 0.021863 is 18.3% of average load 0.119585 LDB: Average compute 0.001346 is 1.1% of average load 0.119585 LDB: TIME 19424.6 LOAD: AVG 0.119585 MAX 0.164587 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.473 MB LDB: TIME 19424.6 LOAD: AVG 0.119585 MAX 0.164587 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.496 MB LDB: TIME 19424.6 LOAD: AVG 0.119585 MAX 0.164587 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.496 MB LDB: ============== END OF LOAD BALANCING =============== 19424.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19424.6 PRESSURE: 7377000 52.4971 -13.844 -89.1772 -13.8432 -156.274 -32.5105 -89.1769 -32.5108 45.8252 GPRESSURE: 7377000 78.8864 -39.213 -71.3363 -34.6801 -111.584 -67.5375 -13.7814 20.6679 64.0434 PRESSAVG: 7377000 9.30471 10.7381 31.1908 10.7381 15.1531 -1.68163 31.1909 -1.68158 -27.64 GPRESSAVG: 7377000 9.55657 10.3765 30.9872 11.0512 15.222 -1.33858 31.2966 -1.66758 -27.9434 TIMING: 7377000 CPU: 19423, 0.00259044/step Wall: 19423, 0.00259044/step, 1.88742 hours remaining, 209.355469 MB of memory in use. ENERGY: 7377000 587.4593 1768.1192 1707.2873 99.2349 -212388.0208 18312.5808 0.0000 0.0000 34453.4535 -155459.8859 298.7982 -189913.3393 -155358.6461 299.0691 -19.3173 10.4488 562406.5289 -1.0607 -1.0550 PRESSURE: 7378000 -56.5861 -131.908 -180.163 -131.908 -110.686 17.3213 -180.163 17.3219 -24.0519 GPRESSURE: 7378000 -28.1762 -158.302 -125.772 -18.7814 -74.0776 122.272 -246.982 43.4061 28.2087 PRESSAVG: 7378000 21.6396 -10.3722 -5.75183 -10.3723 -9.58521 3.55188 -5.75186 3.55189 -3.5276 GPRESSAVG: 7378000 21.3054 -10.1192 -5.78103 -10.6202 -9.71785 3.53138 -6.01916 3.73964 -3.22282 TIMING: 7378000 CPU: 19425.6, 0.00257234/step Wall: 19425.6, 0.00257234/step, 1.87352 hours remaining, 209.425781 MB of memory in use. ENERGY: 7378000 637.0718 1779.2412 1711.7017 105.0367 -212365.8812 18307.7384 0.0000 0.0000 34472.1092 -155352.9824 298.9600 -189825.0916 -155258.1889 298.7981 -63.7747 -24.6817 560645.1371 2.8423 2.7883 PRESSURE: 7379000 9.95498 9.09069 50.2992 9.09079 -22.9544 -18.9444 50.2999 -18.9448 -72.768 GPRESSURE: 7379000 66.6969 -83.2004 -0.295326 110.013 -64.5992 23.834 151.237 -21.3088 8.5805 PRESSAVG: 7379000 8.96039 -15.6779 -7.25961 -15.6779 13.7547 -28.2863 -7.25962 -28.2862 -17.3941 GPRESSAVG: 7379000 9.27491 -15.9517 -7.16501 -15.4818 13.8261 -27.8841 -6.75983 -28.5984 -17.7102 TIMING: 7379000 CPU: 19428.2, 0.00257446/step Wall: 19428.2, 0.00257446/step, 1.87435 hours remaining, 209.425781 MB of memory in use. ENERGY: 7379000 609.3422 1777.2783 1697.2198 111.0314 -212445.8882 18336.9489 0.0000 0.0000 34610.5811 -155303.4865 300.1609 -189914.0676 -155207.1214 299.5375 -28.5892 3.5594 563031.5747 1.7736 1.7969 PRESSURE: 7380000 -167.864 24.1402 16.0937 24.1395 -125.732 -141.158 16.0932 -141.159 -29.3723 GPRESSURE: 7380000 -68.7632 28.2431 26.1011 -6.5636 -144.604 -114.844 24.9716 -147.022 -30.2244 PRESSAVG: 7380000 -20.8244 1.62401 -1.40393 1.62401 25.4317 18.2918 -1.40391 18.2918 -13.3423 GPRESSAVG: 7380000 -20.913 2.10974 -1.53311 1.33397 25.2979 18.1861 -1.67884 18.2039 -13.0978 TIMING: 7380000 CPU: 19430.7, 0.00257009/step Wall: 19430.7, 0.00257009/step, 1.87045 hours remaining, 209.425781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7380000 635.2730 1834.9240 1732.4368 105.6869 -212577.0725 18358.8472 0.0000 0.0000 34337.5832 -155572.3214 297.7933 -189909.9046 -155486.5140 299.3820 -107.6562 -81.1971 562037.3542 -2.9117 -2.9043 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7380000 WRITING VELOCITIES TO RESTART FILE AT STEP 7380000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7380000 WRITING COORDINATES TO RESTART FILE AT STEP 7380000 FINISHED WRITING RESTART COORDINATES LDB: ============= START OF LOAD BALANCING ============== 19434.8 LDB: ============== END OF LOAD BALANCING =============== 19434.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19434.8 LDB: ============= START OF LOAD BALANCING ============== 19435.1 LDB: Largest compute 5795 load 0.021624 is 18.1% of average load 0.119657 LDB: Average compute 0.001349 is 1.1% of average load 0.119657 LDB: TIME 19435.1 LOAD: AVG 0.119657 MAX 0.165313 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.387 MB LDB: TIME 19435.1 LOAD: AVG 0.119657 MAX 0.165313 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.59 MB LDB: TIME 19435.1 LOAD: AVG 0.119657 MAX 0.165313 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.59 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19435.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19435.1 PRESSURE: 7381000 127.017 -71.1366 260.698 -71.1352 73.9936 -105.269 260.697 -105.271 257.776 GPRESSURE: 7381000 193.369 -28.6734 273.262 -133.458 73.7792 -181.351 167.323 -128.339 286.383 PRESSAVG: 7381000 10.2825 1.32682 6.5566 1.32684 -2.78776 -11.9624 6.55658 -11.9624 12.8167 GPRESSAVG: 7381000 10.0923 0.863316 6.71011 1.57871 -2.50863 -11.6674 6.41221 -12.4492 12.592 TIMING: 7381000 CPU: 19433.5, 0.00270778/step Wall: 19433.5, 0.00270778/step, 1.96991 hours remaining, 207.558594 MB of memory in use. ENERGY: 7381000 624.3922 1795.7416 1692.9254 107.2269 -212558.5115 18401.2441 0.0000 0.0000 34572.1098 -155364.8715 299.8273 -189936.9812 -155278.7645 299.3750 152.9288 184.5103 560611.0125 6.7705 6.7252 PRESSURE: 7382000 102.659 -2.64052 -29.3171 -2.64145 -143.499 -41.7018 -29.3174 -41.7005 242.899 GPRESSURE: 7382000 103.858 -77.314 -148.273 5.28551 -122.729 -26.8034 68.3322 -68.7251 307.365 PRESSAVG: 7382000 16.7486 -14.8646 2.70454 -14.8646 -10.6701 1.75337 2.70455 1.75333 -3.3299 GPRESSAVG: 7382000 16.7273 -14.8639 2.62711 -14.6228 -10.8725 1.08498 3.02228 2.23641 -3.19152 TIMING: 7382000 CPU: 19436, 0.00257751/step Wall: 19436, 0.00257751/step, 1.87442 hours remaining, 207.558594 MB of memory in use. ENERGY: 7382000 632.5184 1783.0667 1698.1958 99.4136 -212346.2405 18274.9761 0.0000 0.0000 34386.3933 -155471.6767 298.2166 -189858.0700 -155379.5646 298.8203 67.3530 96.1647 560587.7863 0.9162 0.8878 PRESSURE: 7383000 -69.0723 46.6527 -64.2867 46.6528 -30.6519 35.4988 -64.2858 35.499 123.184 GPRESSURE: 7383000 -0.611911 57.6437 11.9761 89.5783 24.2527 117.231 -74.056 -35.8385 102.914 PRESSAVG: 7383000 -9.05752 -22.9855 -16.2879 -22.9855 -1.9145 -1.82785 -16.2879 -1.82781 11.2013 GPRESSAVG: 7383000 -9.21632 -22.8911 -16.3047 -23.3193 -1.92567 -1.4551 -16.3603 -1.5722 11.206 TIMING: 7383000 CPU: 19438.6, 0.00257648/step Wall: 19438.6, 0.00257648/step, 1.87296 hours remaining, 207.558594 MB of memory in use. ENERGY: 7383000 643.1076 1748.6511 1710.0911 96.5287 -212737.2805 18533.9019 0.0000 0.0000 34578.0734 -155426.9267 299.8790 -190005.0002 -155323.2967 298.9962 7.8198 42.1850 561490.0489 0.0764 0.0213 PRESSURE: 7384000 -2.0997 -33.9165 -55.7892 -33.9176 -423.522 -6.21551 -55.7895 -6.21659 188.028 GPRESSURE: 7384000 40.3669 -11.2669 -71.5873 -1.83904 -381.772 47.4382 -29.1647 -49.1261 202.473 PRESSAVG: 7384000 -0.783356 -15.48 -7.01235 -15.4799 -0.948601 -4.87996 -7.01232 -4.87996 3.8237 GPRESSAVG: 7384000 -1.14419 -15.6472 -6.74266 -15.5051 -0.83658 -4.8485 -6.92524 -5.78903 3.98127 TIMING: 7384000 CPU: 19441.2, 0.00257458/step Wall: 19441.2, 0.00257458/step, 1.87086 hours remaining, 207.558594 MB of memory in use. ENERGY: 7384000 605.0093 1783.1010 1707.7503 107.2542 -212595.5471 18282.9594 0.0000 0.0000 34240.4049 -155869.0681 296.9505 -190109.4730 -155776.2971 298.1549 -79.1979 -46.3107 561394.8877 0.6972 0.6668 LDB: ============= START OF LOAD BALANCING ============== 19445.1 LDB: ============== END OF LOAD BALANCING =============== 19445.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19445.1 LDB: ============= START OF LOAD BALANCING ============== 19445.4 LDB: Largest compute 5795 load 0.022379 is 18.7% of average load 0.119634 LDB: Average compute 0.001343 is 1.1% of average load 0.119634 LDB: TIME 19445.4 LOAD: AVG 0.119634 MAX 0.163963 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.098 MB LDB: TIME 19445.4 LOAD: AVG 0.119634 MAX 0.163963 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.16 MB LDB: TIME 19445.4 LOAD: AVG 0.119634 MAX 0.163963 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.16 MB LDB: ============== END OF LOAD BALANCING =============== 19445.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19445.4 PRESSURE: 7385000 -37.883 -34.4259 -3.64154 -34.4256 -450.859 -63.5943 -3.64063 -63.5951 -194.953 GPRESSURE: 7385000 -17.1383 -44.3412 -47.5975 -12.7869 -374.373 -38.5431 13.7309 -135.268 -195.059 PRESSAVG: 7385000 12.406 -4.61878 12.9426 -4.61876 -4.75352 -33.1847 12.9426 -33.1848 -23.9174 GPRESSAVG: 7385000 12.5697 -4.90019 12.5497 -4.79094 -5.12116 -33.4632 13.0129 -32.9019 -23.4886 TIMING: 7385000 CPU: 19443.8, 0.00258219/step Wall: 19443.8, 0.00258219/step, 1.87567 hours remaining, 209.207031 MB of memory in use. ENERGY: 7385000 572.6594 1816.8717 1703.1879 95.2050 -212325.4567 17918.2111 0.0000 0.0000 34605.0574 -155614.2642 300.1130 -190219.3217 -155523.1925 298.1500 -227.8981 -195.5235 560940.5953 -5.4216 -5.3467 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7385000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7385000 WRITING COORDINATES TO RESTART FILE AT STEP 7385000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7385000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7386000 -255.968 -4.86317 -6.8716 -4.86352 -155.805 -41.408 -6.87228 -41.4087 -118.835 GPRESSURE: 7386000 -274.675 58.8999 -33.9939 -61.766 -55.7884 -87.1369 6.1694 3.66135 -108.592 PRESSAVG: 7386000 4.3782 -13.3191 30.6228 -13.3192 18.5138 -9.83564 30.6228 -9.83565 -7.45104 GPRESSAVG: 7386000 4.41679 -13.0476 30.5613 -13.366 18.8728 -9.26935 30.4584 -9.57233 -7.9663 TIMING: 7386000 CPU: 19446.4, 0.00264712/step Wall: 19446.4, 0.00264712/step, 1.9221 hours remaining, 209.351562 MB of memory in use. ENERGY: 7386000 602.1559 1827.8207 1723.0307 95.7319 -212617.9796 18288.2944 0.0000 0.0000 34500.4072 -155580.5387 299.2054 -190080.9460 -155488.2557 298.3976 -176.8693 -146.3518 562740.2707 5.1470 5.1078 PRESSURE: 7387000 111.781 81.2825 1.05493 81.2831 -80.9481 -3.07802 1.05631 -3.07735 -118.984 GPRESSURE: 7387000 154.303 44.3785 -8.85602 120.551 -34.7022 -39.8205 34.0956 -10.3697 -118.038 PRESSAVG: 7387000 32.6124 -52.5306 15.797 -52.5305 13.0771 2.36297 15.797 2.36294 -4.27221 GPRESSAVG: 7387000 32.8745 -52.6218 15.9952 -52.3845 12.6906 1.74779 16.2085 2.25018 -4.16145 TIMING: 7387000 CPU: 19449, 0.00256993/step Wall: 19449, 0.00256993/step, 1.86534 hours remaining, 209.351562 MB of memory in use. ENERGY: 7387000 602.8672 1783.8883 1726.6103 93.6534 -212238.0916 18037.2652 0.0000 0.0000 34406.0211 -155587.7861 298.3869 -189993.8072 -155502.6869 298.5444 -29.3837 0.5208 560336.7345 13.8058 13.8012 PRESSURE: 7388000 -109.177 -235.217 -55.1423 -235.216 -254.591 -51.209 -55.1413 -51.2071 -289.646 GPRESSURE: 7388000 -106.827 -216.881 -14.3743 -159.772 -161.778 -16.9631 -210.292 -148.687 -286.576 PRESSAVG: 7388000 -1.70412 -15.6104 36.3471 -15.6103 -10.2559 -12.8852 36.3471 -12.8852 1.10257 GPRESSAVG: 7388000 -1.86077 -15.6714 36.4419 -15.091 -9.95627 -12.4976 35.8673 -13.1488 1.07485 TIMING: 7388000 CPU: 19451.5, 0.00256609/step Wall: 19451.5, 0.00256609/step, 1.86184 hours remaining, 209.351562 MB of memory in use. ENERGY: 7388000 628.8242 1792.2301 1729.1392 87.0425 -212369.9729 18065.7181 0.0000 0.0000 34345.5281 -155721.4907 297.8622 -190067.0188 -155627.4063 298.8452 -217.8046 -185.0604 561558.3796 -3.6192 -3.5807 LDB: ============= START OF LOAD BALANCING ============== 19455.5 LDB: ============== END OF LOAD BALANCING =============== 19455.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19455.5 LDB: ============= START OF LOAD BALANCING ============== 19455.7 LDB: Largest compute 5795 load 0.022860 is 19.1% of average load 0.119645 LDB: Average compute 0.001347 is 1.1% of average load 0.119645 LDB: TIME 19455.7 LOAD: AVG 0.119645 MAX 0.164012 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.566 MB LDB: TIME 19455.7 LOAD: AVG 0.119645 MAX 0.164012 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.809 MB LDB: TIME 19455.7 LOAD: AVG 0.119645 MAX 0.164012 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.809 MB LDB: ============== END OF LOAD BALANCING =============== 19455.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19455.7 PRESSURE: 7389000 81.1542 -34.3199 42.7237 -34.3206 101.869 44.0433 42.7241 44.0431 -17.8456 GPRESSURE: 7389000 190.382 -27.8476 82.367 -92.8066 64.0042 24.4078 -24.2098 35.7626 20.4331 PRESSAVG: 7389000 2.23153 -4.80123 24.032 -4.80121 -3.54752 20.8516 24.032 20.8517 -10.455 GPRESSAVG: 7389000 2.3419 -4.9916 24.2172 -5.27838 -3.56403 20.4118 23.7357 20.9812 -10.8251 TIMING: 7389000 CPU: 19454.1, 0.00258993/step Wall: 19454.1, 0.00258993/step, 1.87842 hours remaining, 207.683594 MB of memory in use. ENERGY: 7389000 593.3052 1812.8083 1698.9936 105.6934 -212716.0425 18394.8521 0.0000 0.0000 34587.8209 -155522.5690 299.9635 -190110.3899 -155414.3730 298.9624 55.0591 91.6064 562124.0341 -3.9237 -4.0157 PRESSURE: 7390000 -162.468 -135.243 116.414 -135.242 -54.4941 150.517 116.415 150.517 -246.526 GPRESSURE: 7390000 -121.418 28.4357 195.164 -167.111 -36.7483 119.113 55.9825 219.3 -208.488 PRESSAVG: 7390000 0.411757 -6.71984 3.73363 -6.71981 2.68995 17.2694 3.73364 17.2693 -4.78692 GPRESSAVG: 7390000 0.458776 -6.43885 3.24417 -6.47123 2.84022 17.5397 4.10162 17.2957 -4.92934 TIMING: 7390000 CPU: 19456.7, 0.0025689/step Wall: 19456.7, 0.0025689/step, 1.86245 hours remaining, 207.683594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7390000 595.8977 1802.1032 1722.9759 96.8451 -211909.3024 17881.7479 0.0000 0.0000 34668.7120 -155141.0207 300.6650 -189809.7326 -155051.8085 300.2117 -154.4959 -122.2181 561117.0749 -0.5617 -0.5434 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7390000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7390000 WRITING COORDINATES TO RESTART FILE AT STEP 7390000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7390000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7391000 -67.3685 29.6341 -18.3454 29.6346 -14.8008 -18.3337 -18.3454 -18.3327 99.7357 GPRESSURE: 7391000 -51.9035 -7.5303 -18.592 21.8695 26.6744 -51.0322 -111.109 -63.4602 145.26 PRESSAVG: 7391000 -6.69881 -1.88218 36.2559 -1.8822 -29.9319 -4.50135 36.2559 -4.50137 31.1233 GPRESSAVG: 7391000 -6.66297 -1.79142 36.4757 -1.84093 -29.9369 -4.29846 35.9346 -4.84473 31.1035 TIMING: 7391000 CPU: 19459.3, 0.00257598/step Wall: 19459.3, 0.00257598/step, 1.86687 hours remaining, 207.683594 MB of memory in use. ENERGY: 7391000 594.9660 1785.3265 1714.0969 114.0597 -212312.0757 18263.0153 0.0000 0.0000 34479.6993 -155360.9120 299.0258 -189840.6112 -155265.9196 298.9492 5.8555 40.0103 560405.1345 -1.8358 -1.8321 PRESSURE: 7392000 88.0304 -117.027 -6.49272 -117.028 235.343 0.226532 -6.49268 0.22532 -93.7908 GPRESSURE: 7392000 132.671 -111.737 -5.47584 -118.151 318.039 -0.57063 0.334397 9.7493 -117.966 PRESSAVG: 7392000 -23.7513 17.8598 19.1361 17.8598 -2.98693 -11.247 19.1361 -11.247 33.1877 GPRESSAVG: 7392000 -23.8735 17.6109 19.1205 17.7691 -2.84829 -12.2846 19.5356 -10.8956 33.1262 TIMING: 7392000 CPU: 19461.8, 0.00256528/step Wall: 19461.8, 0.00256528/step, 1.8584 hours remaining, 207.683594 MB of memory in use. ENERGY: 7392000 617.1565 1761.7614 1718.1141 97.1681 -212770.4991 18429.5143 0.0000 0.0000 34535.9908 -155610.7937 299.5140 -190146.7845 -155525.4935 298.3798 76.5275 110.9149 560037.9229 2.1498 2.1348 LDB: ============= START OF LOAD BALANCING ============== 19465.8 LDB: ============== END OF LOAD BALANCING =============== 19465.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19465.8 LDB: ============= START OF LOAD BALANCING ============== 19466 LDB: Largest compute 5795 load 0.021178 is 17.7% of average load 0.119632 LDB: Average compute 0.001347 is 1.1% of average load 0.119632 LDB: TIME 19466 LOAD: AVG 0.119632 MAX 0.1638 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.328 MB LDB: TIME 19466 LOAD: AVG 0.119632 MAX 0.1638 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.352 MB LDB: TIME 19466 LOAD: AVG 0.119632 MAX 0.1638 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.352 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19466 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19466 PRESSURE: 7393000 120.189 54.1188 -134.012 54.1195 409.75 24.2645 -134.012 24.2645 -41.6087 GPRESSURE: 7393000 166.408 -22.0959 -149.187 135.374 456.144 9.12174 -156.139 22.5819 -17.4029 PRESSAVG: 7393000 9.91283 -4.61854 -10.358 -4.61854 10.5871 -6.19613 -10.358 -6.19617 -5.96363 GPRESSAVG: 7393000 10.1761 -4.72443 -10.4194 -4.57825 10.3251 -5.78261 -10.3303 -6.34279 -5.80401 TIMING: 7393000 CPU: 19464.4, 0.00258505/step Wall: 19464.4, 0.00258505/step, 1.87201 hours remaining, 208.875000 MB of memory in use. ENERGY: 7393000 601.4885 1816.1478 1736.2641 96.8459 -212269.5887 18457.2939 0.0000 0.0000 34701.1628 -154860.3857 300.9465 -189561.5485 -154759.7789 299.1785 162.7768 201.7162 560609.2330 4.8454 4.8991 PRESSURE: 7394000 29.3036 36.0714 13.2486 36.0707 -72.4103 63.3771 13.2491 63.3767 99.5314 GPRESSURE: 7394000 22.6571 -20.4879 -21.353 202.995 -1.29173 -11.2611 75.4533 114.818 133.5 PRESSAVG: 7394000 -18.6213 -16.5585 0.458415 -16.5586 13.3506 5.18799 0.458439 5.18803 21.4979 GPRESSAVG: 7394000 -18.7189 -16.4021 0.507027 -16.5385 13.5244 5.13688 0.5341 5.17844 21.3557 TIMING: 7394000 CPU: 19467, 0.00256765/step Wall: 19467, 0.00256765/step, 1.8587 hours remaining, 209.078125 MB of memory in use. ENERGY: 7394000 614.9519 1783.6364 1721.8459 102.9573 -212191.2101 18227.1328 0.0000 0.0000 34603.2400 -155137.4458 300.0972 -189740.6858 -155051.5269 300.2801 18.8082 51.6220 563015.7183 5.4091 5.3871 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7395000 WRITING COORDINATES TO RESTART FILE AT STEP 7395000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7395000 103.51 -19.3615 73.5987 -19.3613 -208.86 109.892 73.5973 109.892 -22.2386 GPRESSURE: 7395000 128.504 -31.9946 36.696 81.384 -158.174 157.691 12.6631 94.4974 -2.56229 PRESSAVG: 7395000 -5.33375 7.29483 34.5941 7.29481 -12.7779 -9.37965 34.5941 -9.37959 11.4431 GPRESSAVG: 7395000 -5.49471 7.02034 34.6521 7.48917 -12.5334 -9.13324 34.275 -9.75442 11.5844 TIMING: 7395000 CPU: 19469.6, 0.00264806/step Wall: 19469.6, 0.00264806/step, 1.91617 hours remaining, 209.406250 MB of memory in use. ENERGY: 7395000 616.2986 1800.0762 1703.2936 95.7305 -212061.1283 18112.8592 0.0000 0.0000 34694.1481 -155038.7220 300.8856 -189732.8701 -154941.6830 299.7821 -42.5296 -10.7441 561655.3387 -2.2228 -2.1479 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7395000 WRITING VELOCITIES TO RESTART FILE AT STEP 7395000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7396000 -255.075 14.3775 134.316 14.3771 97.7571 -82.4025 134.316 -82.403 -196.714 GPRESSURE: 7396000 -199.433 -72.5016 123.957 70.5045 82.3721 -120.044 91.2638 -119.388 -150.314 PRESSAVG: 7396000 14.7882 8.33177 6.40221 8.33178 -5.40564 26.2201 6.4022 26.2201 -11.4174 GPRESSAVG: 7396000 14.7449 8.67427 6.27584 8.0376 -5.44713 25.9492 6.29065 26.5426 -11.423 TIMING: 7396000 CPU: 19472.2, 0.00256914/step Wall: 19472.2, 0.00256914/step, 1.85835 hours remaining, 209.406250 MB of memory in use. ENERGY: 7396000 634.2477 1776.8652 1692.1139 93.7608 -212200.5098 18051.6827 0.0000 0.0000 34460.1423 -155491.6971 298.8562 -189951.8394 -155403.6604 299.5720 -118.0106 -89.1251 562475.1421 -0.6783 -0.7084 LDB: ============= START OF LOAD BALANCING ============== 19476.1 LDB: ============== END OF LOAD BALANCING =============== 19476.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19476.1 LDB: ============= START OF LOAD BALANCING ============== 19476.4 LDB: Largest compute 5795 load 0.022349 is 18.7% of average load 0.119577 LDB: Average compute 0.001344 is 1.1% of average load 0.119577 LDB: TIME 19476.4 LOAD: AVG 0.119577 MAX 0.164054 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.398 MB LDB: TIME 19476.4 LOAD: AVG 0.119577 MAX 0.164054 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.602 MB LDB: TIME 19476.4 LOAD: AVG 0.119577 MAX 0.164054 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.602 MB LDB: ============== END OF LOAD BALANCING =============== 19476.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19476.4 PRESSURE: 7397000 22.0658 -28.0957 47.8017 -28.0956 -124.524 25.7833 47.8025 25.7845 -262.843 GPRESSURE: 7397000 38.9297 -10.5841 104.174 -0.75353 -82.6452 -51.3001 -65.854 55.279 -216.925 PRESSAVG: 7397000 -14.1594 -0.679472 -12.118 -0.679494 36.6536 2.01573 -12.118 2.01579 -19.5747 GPRESSAVG: 7397000 -14.1314 -0.857065 -12.199 -0.754967 36.6728 2.6584 -12.1189 1.48089 -19.6878 TIMING: 7397000 CPU: 19474.8, 0.00258848/step Wall: 19474.8, 0.00258848/step, 1.87161 hours remaining, 207.445312 MB of memory in use. ENERGY: 7397000 631.7759 1771.5395 1710.5482 90.0778 -212276.8698 18131.9144 0.0000 0.0000 34220.3549 -155720.6590 296.7767 -189941.0139 -155619.5872 298.6570 -121.7671 -86.8802 562083.5400 0.9731 0.9512 PRESSURE: 7398000 34.037 282.824 137.669 282.824 -143.323 -172.617 137.669 -172.619 211.239 GPRESSURE: 7398000 53.6765 255.306 213.459 223.294 -108.13 -192.993 183.126 -64.8002 254.222 PRESSAVG: 7398000 15.9532 31.765 34.6083 31.765 2.01801 -23.2735 34.6083 -23.2735 -9.92327 GPRESSAVG: 7398000 15.8032 32.4155 34.677 31.6481 2.23107 -23.7211 34.839 -22.8999 -9.65101 TIMING: 7398000 CPU: 19477.4, 0.00256602/step Wall: 19477.4, 0.00256602/step, 1.85466 hours remaining, 207.648438 MB of memory in use. ENERGY: 7398000 597.7153 1822.3868 1696.8442 109.8774 -212659.7572 18380.7935 0.0000 0.0000 34383.1799 -155668.9601 298.1888 -190052.1400 -155576.0675 298.5729 33.9843 66.5896 560464.3961 2.6827 2.7944 PRESSURE: 7399000 -48.8076 38.2912 44.2537 38.2907 11.5856 -4.2475 44.2541 -4.24589 -238.163 GPRESSURE: 7399000 -54.0475 60.6808 21.761 45.097 73.3141 -19.3351 36.6882 20.4997 -200.373 PRESSAVG: 7399000 -32.4463 12.0511 -13.1093 12.0511 36.9646 -2.37992 -13.1094 -2.37993 -13.9716 GPRESSAVG: 7399000 -32.157 11.7678 -13.0394 12.1366 36.7936 -2.18583 -13.1712 -2.91442 -14.0608 TIMING: 7399000 CPU: 19479.9, 0.0025682/step Wall: 19479.9, 0.0025682/step, 1.85552 hours remaining, 207.648438 MB of memory in use. ENERGY: 7399000 630.8421 1764.4977 1702.2664 104.5474 -212143.7236 18092.9490 0.0000 0.0000 34488.4269 -155360.1943 299.1015 -189848.6211 -155259.9272 298.7847 -91.7950 -60.3690 561913.8215 -3.1511 -3.1414 PRESSURE: 7400000 -93.1283 25.0897 -213.87 25.0897 16.2025 39.2571 -213.87 39.2564 -182.011 GPRESSURE: 7400000 -77.8885 37.6057 -248.832 -8.15317 37.6786 24.2357 -167.774 44.0939 -114.59 PRESSAVG: 7400000 45.5744 9.23783 5.95961 9.23784 -36.8216 0.435845 5.95958 0.43583 -20.7003 GPRESSAVG: 7400000 45.4408 9.82131 5.77757 8.76754 -36.4979 -0.189108 6.24563 1.21509 -20.8295 TIMING: 7400000 CPU: 19482.5, 0.00258095/step Wall: 19482.5, 0.00258095/step, 1.86402 hours remaining, 207.648438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7400000 594.8455 1816.2996 1715.3348 102.0914 -212752.6219 18293.1323 0.0000 0.0000 34421.6644 -155809.2540 298.5225 -190230.9185 -155717.8026 298.4485 -86.3123 -51.5999 561243.5525 -3.9825 -3.9622 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7400000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7400000 WRITING COORDINATES TO RESTART FILE AT STEP 7400000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7400000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 19486.5 LDB: ============== END OF LOAD BALANCING =============== 19486.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19486.5 LDB: ============= START OF LOAD BALANCING ============== 19486.8 LDB: Largest compute 5795 load 0.022017 is 18.4% of average load 0.119615 LDB: Average compute 0.001341 is 1.1% of average load 0.119615 LDB: TIME 19486.8 LOAD: AVG 0.119615 MAX 0.163433 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.184 MB LDB: TIME 19486.8 LOAD: AVG 0.119615 MAX 0.163433 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.203 MB LDB: TIME 19486.8 LOAD: AVG 0.119615 MAX 0.163433 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.203 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19486.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19486.8 PRESSURE: 7401000 41.5299 -19.029 62.3627 -19.0285 -183.006 -50.4793 62.3627 -50.4796 19.0263 GPRESSURE: 7401000 95.9497 -72.8007 26.4496 -5.57702 -183.08 -77.0888 143.404 99.4632 62.6893 PRESSAVG: 7401000 20.6358 -11.4001 1.24619 -11.4 -0.858226 -10.7886 1.24616 -10.7885 -40.156 GPRESSAVG: 7401000 20.7651 -11.6895 1.08248 -11.3589 -1.16955 -10.0505 1.1243 -10.9528 -39.8975 TIMING: 7401000 CPU: 19485.2, 0.00267501/step Wall: 19485.2, 0.00267501/step, 1.93121 hours remaining, 208.328125 MB of memory in use. ENERGY: 7401000 599.1936 1766.8999 1733.2526 103.2899 -212481.3528 18177.8226 0.0000 0.0000 34446.2676 -155654.6266 298.7359 -190100.8942 -155562.1030 298.2560 -40.8167 -8.1469 561225.9072 -6.7928 -6.7673 PRESSURE: 7402000 93.5958 154.894 -58.2326 154.893 -209.43 -7.22866 -58.2325 -7.22907 269.88 GPRESSURE: 7402000 140.839 121.317 -6.94022 192.078 -175.96 29.1554 1.84502 6.55855 292.536 PRESSAVG: 7402000 -7.25946 -4.13157 -8.93092 -4.1316 0.64096 21.5142 -8.9309 21.5142 12.9957 GPRESSAVG: 7402000 -7.13071 -4.50893 -8.87633 -3.52777 0.47403 20.7476 -9.22565 21.8285 12.988 TIMING: 7402000 CPU: 19487.8, 0.00256886/step Wall: 19487.8, 0.00256886/step, 1.85386 hours remaining, 208.398438 MB of memory in use. ENERGY: 7402000 578.7601 1763.7892 1713.7373 95.4900 -212177.3191 18324.0194 0.0000 0.0000 34321.6327 -155379.8905 297.6550 -189701.5232 -155285.6939 298.8431 51.3486 85.8052 561489.4637 2.1257 2.1105 PRESSURE: 7403000 353.715 -89.8675 38.1406 -89.8666 -3.30358 54.121 38.1394 54.1202 -15.6979 GPRESSURE: 7403000 363.903 -114.904 16.1244 -51.9819 40.5727 35.4938 77.8632 92.6799 34.3737 PRESSAVG: 7403000 -4.64458 5.20128 38.2664 5.20125 4.18503 51.4931 38.2664 51.4931 8.5297 GPRESSAVG: 7403000 -5.01245 5.51838 38.5087 5.05494 4.36058 51.4352 38.165 51.4156 8.493 TIMING: 7403000 CPU: 19490.3, 0.00258047/step Wall: 19490.3, 0.00258047/step, 1.86152 hours remaining, 208.398438 MB of memory in use. ENERGY: 7403000 601.7137 1749.5130 1731.6517 97.0489 -212358.5620 18489.0177 0.0000 0.0000 34375.5737 -155314.0433 298.1228 -189689.6170 -155224.0502 299.3433 111.5713 146.2832 561031.0300 2.6900 2.6137 PRESSURE: 7404000 33.7573 -0.446056 -87.3488 -0.445994 110.942 94.5132 -87.3497 94.5132 132.04 GPRESSURE: 7404000 55.8077 46.1071 -30.2866 -11.2992 135.139 25.1022 -8.00469 141.86 185.817 PRESSAVG: 7404000 25.3214 18.067 -10.3856 18.067 14.3582 5.16162 -10.3856 5.1616 -25.8076 GPRESSAVG: 7404000 25.1755 18.3268 -10.0379 17.5649 14.5307 5.42762 -10.5169 4.78234 -25.9766 TIMING: 7404000 CPU: 19492.9, 0.00258368/step Wall: 19492.9, 0.00258368/step, 1.86312 hours remaining, 208.398438 MB of memory in use. ENERGY: 7404000 623.5807 1821.7272 1716.6577 94.3394 -212405.6964 18353.9268 0.0000 0.0000 34592.8115 -155202.6532 300.0068 -189795.4647 -155113.6729 299.5326 92.2466 125.5879 560906.6211 4.6240 4.5765 LDB: ============= START OF LOAD BALANCING ============== 19496.9 LDB: ============== END OF LOAD BALANCING =============== 19496.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19496.9 LDB: ============= START OF LOAD BALANCING ============== 19497.1 LDB: Largest compute 5795 load 0.022510 is 18.8% of average load 0.119580 LDB: Average compute 0.001341 is 1.1% of average load 0.119580 LDB: TIME 19497.1 LOAD: AVG 0.11958 MAX 0.164726 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.098 MB LDB: TIME 19497.1 LOAD: AVG 0.11958 MAX 0.164726 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.176 MB LDB: TIME 19497.1 LOAD: AVG 0.11958 MAX 0.164726 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.176 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19497.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19497.1 PRESSURE: 7405000 103.9 -174.388 134.086 -174.388 11.0727 -24.0101 134.087 -24.0096 37.713 GPRESSURE: 7405000 98.3866 -167.946 105.538 -222.465 73.2942 46.7862 137.629 30.519 81.7814 PRESSAVG: 7405000 2.43685 12.9552 8.35222 12.9551 -11.0162 4.09277 8.35225 4.09281 12.8511 GPRESSAVG: 7405000 2.51329 13.0881 8.04752 13.3047 -11.1701 3.63251 8.89248 4.33245 12.7131 TIMING: 7405000 CPU: 19495.5, 0.00259739/step Wall: 19495.5, 0.00259739/step, 1.87228 hours remaining, 208.894531 MB of memory in use. ENERGY: 7405000 594.6332 1782.6634 1681.1106 93.5907 -212605.3597 18467.0653 0.0000 0.0000 34270.4667 -155715.8299 297.2113 -189986.2965 -155623.1994 299.3032 50.8952 84.4874 561756.3817 1.4239 1.3521 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7405000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7405000 WRITING COORDINATES TO RESTART FILE AT STEP 7405000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7405000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7406000 12.1454 22.8943 132.716 22.8934 173.58 -57.7263 132.716 -57.7257 135.343 GPRESSURE: 7406000 62.8437 74.0428 116.305 -5.90171 193.195 -62.2368 152.926 6.94396 165.573 PRESSAVG: 7406000 5.12438 -8.13745 0.428275 -8.13747 -11.8328 14.8883 0.428288 14.8884 8.00271 GPRESSAVG: 7406000 5.33411 -8.65089 0.191 -7.75566 -12.2846 14.9901 0.243217 14.7401 8.19169 TIMING: 7406000 CPU: 19498.1, 0.00258447/step Wall: 19498.1, 0.00258447/step, 1.86225 hours remaining, 209.097656 MB of memory in use. ENERGY: 7406000 592.6717 1771.7039 1697.3543 97.5668 -212579.6489 18513.1382 0.0000 0.0000 34445.7594 -155461.4548 298.7315 -189907.2142 -155362.1248 298.0325 107.0228 140.5373 561693.5585 0.4314 0.4137 PRESSURE: 7407000 41.1833 140.825 10.4332 140.826 -66.2493 29.035 10.4329 29.0346 118.412 GPRESSURE: 7407000 111.272 173.308 69.5395 159.873 -50.333 -29.6102 -19.7983 77.1286 136.664 PRESSAVG: 7407000 -8.40595 24.7726 20.4986 24.7726 -3.00813 11.4648 20.4986 11.4648 27.5875 GPRESSAVG: 7407000 -8.32833 24.8538 20.5103 24.2999 -3.11472 11.5233 20.7598 11.4505 27.665 TIMING: 7407000 CPU: 19500.7, 0.00256842/step Wall: 19500.7, 0.00256842/step, 1.84998 hours remaining, 209.097656 MB of memory in use. ENERGY: 7407000 605.2653 1783.5230 1705.1795 95.0759 -212394.5034 18308.5990 0.0000 0.0000 34472.6301 -155424.2306 298.9645 -189896.8608 -155329.2497 299.0415 31.1152 65.8675 562042.4417 5.3911 5.4073 PRESSURE: 7408000 -207.996 -121.101 -103.051 -121.1 -34.0735 -59.8971 -103.051 -59.8965 -246.459 GPRESSURE: 7408000 -133.693 -63.0474 -92.4054 -168.245 -45.9917 -74.8468 -94.5097 -27.1221 -203.443 PRESSAVG: 7408000 -17.569 14.4988 -2.23918 14.4988 16.7746 4.48081 -2.23918 4.48081 -10.0026 GPRESSAVG: 7408000 -17.807 14.5694 -1.74771 14.431 16.8937 4.64182 -2.64896 4.20797 -10.0933 TIMING: 7408000 CPU: 19503.3, 0.00258073/step Wall: 19503.3, 0.00258073/step, 1.85813 hours remaining, 209.097656 MB of memory in use. ENERGY: 7408000 589.4493 1840.9361 1693.1460 87.0709 -212075.1784 18044.7805 0.0000 0.0000 34568.4980 -155251.2976 299.7959 -189819.7957 -155159.8963 299.0509 -162.8430 -127.7093 563274.1256 -3.5990 -3.6689 LDB: ============= START OF LOAD BALANCING ============== 19507.2 LDB: ============== END OF LOAD BALANCING =============== 19507.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19507.2 LDB: ============= START OF LOAD BALANCING ============== 19507.4 LDB: Largest compute 5795 load 0.022269 is 18.6% of average load 0.119684 LDB: Average compute 0.001343 is 1.1% of average load 0.119684 LDB: TIME 19507.5 LOAD: AVG 0.119684 MAX 0.165611 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.539 MB LDB: TIME 19507.5 LOAD: AVG 0.119684 MAX 0.165611 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.613 MB LDB: TIME 19507.5 LOAD: AVG 0.119684 MAX 0.165611 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.613 MB LDB: ============== END OF LOAD BALANCING =============== 19507.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19507.5 PRESSURE: 7409000 -190.442 -80.6698 100.007 -80.6699 -121.377 -30.6431 100.007 -30.6437 -30.671 GPRESSURE: 7409000 -128.706 -166.308 155.749 -40.0357 -119.811 17.4711 -15.9671 3.66385 3.20944 PRESSAVG: 7409000 8.6061 -4.54444 -11.9472 -4.54444 -0.841898 12.727 -11.9472 12.727 -24.3184 GPRESSAVG: 7409000 8.74174 -4.4683 -12.4398 -4.19373 -1.02862 12.7896 -11.6299 13.1425 -24.1905 TIMING: 7409000 CPU: 19505.9, 0.00259483/step Wall: 19505.9, 0.00259483/step, 1.86756 hours remaining, 208.523438 MB of memory in use. ENERGY: 7409000 593.2384 1767.5082 1716.0121 104.7614 -212378.4250 18066.9973 0.0000 0.0000 34498.6761 -155631.2317 299.1904 -190129.9078 -155540.2912 298.2091 -114.1633 -81.7693 560449.0362 -5.5181 -5.4924 PRESSURE: 7410000 -77.8708 -55.8692 34.652 -55.8681 46.0371 95.5106 34.6513 95.5094 -63.6073 GPRESSURE: 7410000 -27.9013 -73.3233 89.6021 -57.2474 51.9265 131.195 -9.07866 48.9344 -31.8697 PRESSAVG: 7410000 -5.0942 -0.817892 35.7388 -0.817913 -13.4329 9.09354 35.7387 9.09351 22.593 GPRESSAVG: 7410000 -5.10536 -0.77556 36.0262 -0.621716 -13.6576 8.91018 35.8748 8.8932 22.6226 TIMING: 7410000 CPU: 19508.4, 0.00258517/step Wall: 19508.4, 0.00258517/step, 1.85988 hours remaining, 208.746094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7410000 622.6177 1827.1171 1680.9220 104.7207 -212372.6244 18330.1597 0.0000 0.0000 34357.4335 -155449.6537 297.9655 -189807.0872 -155360.8897 298.6404 -31.8136 -2.6149 563215.5428 1.3553 1.2866 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7410000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7410000 WRITING COORDINATES TO RESTART FILE AT STEP 7410000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7410000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7411000 3.24323 -21.6357 152.476 -21.6357 -111.704 -81.4624 152.476 -81.4627 154.399 GPRESSURE: 7411000 8.11824 -97.6723 71.4937 -0.118073 -56.9334 -141.368 123.813 14.8931 202.163 PRESSAVG: 7411000 -12.671 -30.0358 -22.1055 -30.0358 -11.5014 8.84072 -22.1055 8.84075 0.801547 GPRESSAVG: 7411000 -12.6347 -30.0792 -22.615 -30.1983 -11.4162 8.65607 -22.1444 9.02075 0.628132 TIMING: 7411000 CPU: 19511, 0.00259639/step Wall: 19511, 0.00259639/step, 1.86724 hours remaining, 208.746094 MB of memory in use. ENERGY: 7411000 595.9547 1763.8509 1709.6156 109.2231 -212205.3413 18147.2593 0.0000 0.0000 34769.0157 -155110.4221 301.5349 -189879.4378 -155010.5862 299.2719 15.3127 51.1159 562944.7490 -7.7903 -7.8076 PRESSURE: 7412000 214.372 22.7531 48.518 22.7516 -31.4248 -78.7062 48.5177 -78.7078 -58.3529 GPRESSURE: 7412000 190.728 63.3539 11.1905 1.84003 27.6543 -87.2601 75.075 -68.5651 8.72554 PRESSAVG: 7412000 43.5985 3.78296 -6.08483 3.78296 -37.2351 26.0956 -6.08484 26.0956 6.49035 GPRESSAVG: 7412000 43.3043 3.94612 -6.11678 3.47908 -37.2498 26.0335 -5.60952 26.1677 6.66316 TIMING: 7412000 CPU: 19513.6, 0.00257756/step Wall: 19513.6, 0.00257756/step, 1.85298 hours remaining, 208.746094 MB of memory in use. ENERGY: 7412000 609.0721 1785.3562 1699.9040 103.9519 -212593.2240 18433.6384 0.0000 0.0000 34340.2008 -155621.1006 297.8160 -189961.3015 -155530.3399 299.1879 41.5313 75.7028 560863.2831 4.2846 4.2392 LDB: ============= START OF LOAD BALANCING ============== 19517.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 19517.5 LDB: =============== DONE WITH MIGRATION ================ 19517.5 LDB: ============= START OF LOAD BALANCING ============== 19517.8 LDB: Largest compute 5795 load 0.022552 is 18.9% of average load 0.119608 LDB: Average compute 0.001339 is 1.1% of average load 0.119608 LDB: TIME 19517.8 LOAD: AVG 0.119608 MAX 0.165902 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.457 MB LDB: TIME 19517.8 LOAD: AVG 0.119608 MAX 0.165902 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.461 MB LDB: TIME 19517.8 LOAD: AVG 0.119608 MAX 0.165902 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.461 MB LDB: ============== END OF LOAD BALANCING =============== 19517.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19517.8 PRESSURE: 7413000 -10.2911 27.0415 36.7849 27.042 -171.953 -146.508 36.7848 -146.508 -33.0782 GPRESSURE: 7413000 24.1259 28.548 20.3019 49.0339 -142.209 -115.443 36.4786 -159.314 -8.42069 PRESSAVG: 7413000 29.3882 -6.87397 -32.0724 -6.87397 -7.5787 -2.83281 -32.0724 -2.83284 -43.2837 GPRESSAVG: 7413000 29.6285 -7.45285 -32.1919 -6.81438 -7.42351 -2.64949 -32.3955 -3.22233 -43.6686 TIMING: 7413000 CPU: 19516.2, 0.00259979/step Wall: 19516.2, 0.00259979/step, 1.86824 hours remaining, 207.816406 MB of memory in use. ENERGY: 7413000 619.6482 1732.7373 1673.7418 95.4902 -212646.2210 18174.1176 0.0000 0.0000 34332.8192 -156017.6668 297.7520 -190350.4860 -155923.6674 298.4844 -71.7742 -42.1680 560933.5565 -7.1581 -7.1546 PRESSURE: 7414000 -72.9926 126.045 -75.7251 126.045 231.074 54.0168 -75.726 54.0153 -80.6931 GPRESSURE: 7414000 -74.0917 178.856 -89.0105 48.6503 270.286 16.7225 3.22094 187.099 -25.6541 PRESSAVG: 7414000 15.8735 5.61417 25.5136 5.61419 -11.5201 7.40874 25.5136 7.40881 -9.93429 GPRESSAVG: 7414000 15.9995 5.6993 25.7395 6.19442 -11.9126 7.30271 25.4175 7.91781 -9.77309 TIMING: 7414000 CPU: 19518.8, 0.00258033/step Wall: 19518.8, 0.00258033/step, 1.85353 hours remaining, 207.835938 MB of memory in use. ENERGY: 7414000 628.0867 1845.0043 1714.4984 96.4504 -212965.9704 18467.6160 0.0000 0.0000 34548.7409 -155665.5737 299.6246 -190214.3146 -155578.4507 298.1165 25.7960 56.8467 560983.8695 -1.8603 -1.8954 PRESSURE: 7415000 22.2998 -101.595 -3.73181 -101.594 148.08 24.3881 -3.73253 24.3887 24.6072 GPRESSURE: 7415000 53.6749 -157.628 -29.716 -64.31 199.212 7.67842 -21.7215 27.1608 48.9432 PRESSAVG: 7415000 1.32744 -17.6812 -31.4201 -17.6812 22.0119 11.5128 -31.4201 11.5128 -5.56533 GPRESSAVG: 7415000 0.953763 -17.6472 -31.1535 -18.2399 22.2002 11.9169 -31.6421 11.1869 -5.60591 TIMING: 7415000 CPU: 19521.4, 0.00257582/step Wall: 19521.4, 0.00257582/step, 1.84958 hours remaining, 207.835938 MB of memory in use. ENERGY: 7415000 630.5838 1794.9041 1708.4763 108.9143 -212432.2311 18273.3057 0.0000 0.0000 34568.4835 -155347.5634 299.7958 -189916.0469 -155253.4517 298.6329 64.9957 100.6100 561601.7547 5.9247 5.8494 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7415000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7415000 WRITING COORDINATES TO RESTART FILE AT STEP 7415000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7415000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7416000 239.738 -33.015 65.53 -33.0148 138.773 66.6716 65.5287 66.6723 -4.64765 GPRESSURE: 7416000 272.191 -80.17 86.174 -9.94623 186.201 125.108 83.1276 5.12504 21.1375 PRESSAVG: 7416000 4.06395 13.3049 -12.397 13.3049 12.1312 3.89646 -12.397 3.89646 -33.3243 GPRESSAVG: 7416000 4.1569 13.2081 -12.5706 13.6994 12.1425 3.24318 -12.6455 4.22267 -33.5698 TIMING: 7416000 CPU: 19524, 0.00263212/step Wall: 19524, 0.00263212/step, 1.88928 hours remaining, 207.835938 MB of memory in use. ENERGY: 7416000 604.2527 1735.7098 1721.3754 95.1960 -212876.9005 18818.9313 0.0000 0.0000 34690.8218 -155210.6134 300.8568 -189901.4352 -155110.2229 299.2061 124.6211 159.8432 562899.7208 -5.7097 -5.7568 LDB: ============= START OF LOAD BALANCING ============== 19527.9 LDB: ============== END OF LOAD BALANCING =============== 19527.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19527.9 LDB: ============= START OF LOAD BALANCING ============== 19528.2 LDB: Largest compute 5795 load 0.022661 is 19.0% of average load 0.119554 LDB: Average compute 0.001347 is 1.1% of average load 0.119554 LDB: TIME 19528.2 LOAD: AVG 0.119554 MAX 0.162254 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.812 MB LDB: TIME 19528.2 LOAD: AVG 0.119554 MAX 0.162254 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.891 MB LDB: TIME 19528.2 LOAD: AVG 0.119554 MAX 0.162254 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.891 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19528.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19528.2 PRESSURE: 7417000 69.363 -41.3553 -98.67 -41.3559 -45.0347 14.9171 -98.67 14.9171 87.0437 GPRESSURE: 7417000 88.3448 -14.684 -91.9103 -67.6579 -8.55716 88.2469 -122.159 -59.0346 116.268 PRESSAVG: 7417000 3.4839 39.7316 -20.7492 39.7316 10.6121 8.86784 -20.7493 8.86782 -13.7903 GPRESSAVG: 7417000 3.4556 40.1101 -20.7617 39.4594 10.76 9.4757 -20.8449 8.61697 -13.4 TIMING: 7417000 CPU: 19526.6, 0.00258387/step Wall: 19526.6, 0.00258387/step, 1.85393 hours remaining, 207.875000 MB of memory in use. ENERGY: 7417000 573.4949 1773.4158 1756.0729 104.6328 -211945.5898 18069.1747 0.0000 0.0000 34595.5452 -155073.2534 300.0305 -189668.7987 -154975.8418 300.6245 37.1240 65.3518 561978.5083 0.1019 0.2719 PRESSURE: 7418000 -182.876 67.5345 -8.81002 67.5346 133.186 -172.791 -8.81059 -172.791 -28.3201 GPRESSURE: 7418000 -165.113 72.9084 -41.0041 48.953 164.558 -165.69 23.2702 -295.728 24.4341 PRESSAVG: 7418000 -14.1563 13.4411 -25.5558 13.4411 10.3631 -6.00182 -25.5558 -6.00182 3.03444 GPRESSAVG: 7418000 -13.9195 12.92 -25.7296 13.3569 10.1355 -6.3386 -25.0113 -5.69485 2.8945 TIMING: 7418000 CPU: 19529.2, 0.0025662/step Wall: 19529.2, 0.0025662/step, 1.84053 hours remaining, 208.167969 MB of memory in use. ENERGY: 7418000 630.3238 1762.7891 1725.6024 95.0599 -212155.0857 18095.0789 0.0000 0.0000 34582.3880 -155263.8435 299.9164 -189846.2315 -155172.4219 299.9929 -26.0034 7.9597 561434.5597 -0.2529 -0.2965 PRESSURE: 7419000 -21.8467 119.517 -26.3621 119.518 128.691 2.34845 -26.3616 2.34892 -184.402 GPRESSURE: 7419000 -9.8758 154.088 -41.884 89.0042 167.799 -29.2086 -52.0837 63.5603 -147.438 PRESSAVG: 7419000 -43.6344 14.4621 -14.755 14.4621 21.8439 16.1282 -14.7549 16.1282 30.6992 GPRESSAVG: 7419000 -43.8749 14.8737 -14.2709 14.7679 22.1441 16.4098 -15.3685 15.9986 30.8155 TIMING: 7419000 CPU: 19531.7, 0.00256669/step Wall: 19531.7, 0.00256669/step, 1.84017 hours remaining, 208.167969 MB of memory in use. ENERGY: 7419000 616.7164 1775.2572 1720.2469 96.2311 -212072.7547 18225.2028 0.0000 0.0000 34278.7579 -155360.3424 297.2832 -189639.1003 -155269.7193 299.6294 -25.8525 3.4950 562266.2567 2.9696 3.0282 PRESSURE: 7420000 -288.307 104.272 -74.1611 104.272 -170.71 -68.0977 -74.1603 -68.098 -257.939 GPRESSURE: 7420000 -308.9 85.6443 -44.9492 -15.249 -120.364 -38.9591 -107.489 -23.9799 -181.331 PRESSAVG: 7420000 10.4773 3.97319 -9.0123 3.97323 -0.862619 -3.19929 -9.01234 -3.1993 11.854 GPRESSAVG: 7420000 10.7903 3.36652 -9.58236 4.02132 -0.756493 -3.27193 -8.63432 -3.1869 11.5094 TIMING: 7420000 CPU: 19534.3, 0.00257641/step Wall: 19534.3, 0.00257641/step, 1.84643 hours remaining, 208.167969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7420000 619.6912 1780.6302 1692.1287 101.9635 -212089.8022 17937.1245 0.0000 0.0000 34365.3435 -155592.9207 298.0341 -189958.2642 -155502.3049 298.4873 -238.9854 -203.5318 562334.2474 7.1562 7.1811 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7420000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7420000 WRITING COORDINATES TO RESTART FILE AT STEP 7420000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7420000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 19538.3 LDB: ============== END OF LOAD BALANCING =============== 19538.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19538.3 LDB: ============= START OF LOAD BALANCING ============== 19538.5 LDB: Largest compute 5795 load 0.021686 is 18.1% of average load 0.119588 LDB: Average compute 0.001347 is 1.1% of average load 0.119588 LDB: TIME 19538.5 LOAD: AVG 0.119588 MAX 0.161048 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.543 MB LDB: TIME 19538.5 LOAD: AVG 0.119588 MAX 0.161048 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.543 MB LDB: TIME 19538.5 LOAD: AVG 0.119588 MAX 0.161048 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.543 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19538.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19538.5 PRESSURE: 7421000 53.4928 60.6829 -86.6426 60.6822 80.261 -77.0332 -86.6427 -77.0336 -149.268 GPRESSURE: 7421000 77.2649 130.105 -86.2251 72.4139 134.951 -141.487 -2.78146 -2.69661 -136.871 PRESSAVG: 7421000 37.1328 -14.7044 -37.6456 -14.7044 -54.2937 17.2777 -37.6456 17.2777 27.2469 GPRESSAVG: 7421000 36.8644 -14.5763 -37.461 -14.9463 -54.0826 17.2618 -37.9864 17.1348 27.4531 TIMING: 7421000 CPU: 19536.9, 0.00262675/step Wall: 19536.9, 0.00262675/step, 1.88177 hours remaining, 208.363281 MB of memory in use. ENERGY: 7421000 618.6862 1842.2265 1728.9598 109.1338 -212592.4476 18320.8797 0.0000 0.0000 34411.2002 -155561.3613 298.4318 -189972.5615 -155467.6945 298.8184 -5.1715 25.1153 560929.3622 3.3620 3.4116 PRESSURE: 7422000 -152.93 -70.9538 -84.6471 -70.9536 37.2192 71.9225 -84.6478 71.922 -185.369 GPRESSURE: 7422000 -153.561 23.4869 -75.2812 -70.8294 89.0258 54.0903 -48.6814 103.008 -140.736 PRESSAVG: 7422000 -0.71942 -33.9097 -10.8331 -33.9096 9.5011 10.7406 -10.8331 10.7405 -12.6469 GPRESSAVG: 7422000 -0.744617 -33.8726 -10.849 -33.7692 9.48944 10.6343 -10.48 10.9186 -12.7065 TIMING: 7422000 CPU: 19539.5, 0.00258793/step Wall: 19539.5, 0.00258793/step, 1.85325 hours remaining, 208.363281 MB of memory in use. ENERGY: 7422000 621.3090 1768.7163 1713.5967 99.8141 -212071.1386 17995.3087 0.0000 0.0000 34237.2467 -155635.1470 296.9232 -189872.3937 -155540.9995 298.9615 -100.3601 -68.4236 561867.7119 -1.2884 -1.3206 PRESSURE: 7423000 80.4834 41.093 -91.7125 41.0945 -78.9398 238.005 -91.7107 238.005 -116.004 GPRESSURE: 7423000 126.493 48.6317 -115.232 16.7439 -100.411 237.804 -61.4935 174.915 -42.0756 PRESSAVG: 7423000 11.4837 10.43 38.2327 10.43 -2.45352 -2.39323 38.2327 -2.39316 -12.7108 GPRESSAVG: 7423000 11.5649 10.5444 38.3901 10.2904 -2.88367 -2.70496 37.3997 -1.85751 -12.4599 TIMING: 7423000 CPU: 19542.1, 0.00263196/step Wall: 19542.1, 0.00263196/step, 1.88404 hours remaining, 208.363281 MB of memory in use. ENERGY: 7423000 617.8263 1826.5495 1714.4072 98.0109 -212054.4349 18043.1514 0.0000 0.0000 34414.6294 -155339.8601 298.4615 -189754.4895 -155235.9407 299.6642 -38.1534 -5.3313 560243.6130 -1.2269 -1.2596 PRESSURE: 7424000 160.268 51.1495 57.7655 51.1489 -135.128 -64.7987 57.7663 -64.8005 127.098 GPRESSURE: 7424000 183.678 -20.1001 44.7931 84.2402 -84.0666 -52.8791 77.0973 -72.1239 159.582 PRESSAVG: 7424000 -3.69535 1.35878 -5.2386 1.35877 13.7235 -13.7929 -5.23859 -13.7929 0.785422 GPRESSAVG: 7424000 -3.54046 1.30291 -5.48521 1.6381 13.4481 -13.2518 -4.99352 -14.2602 0.890571 TIMING: 7424000 CPU: 19544.7, 0.00260614/step Wall: 19544.7, 0.00260614/step, 1.86484 hours remaining, 208.363281 MB of memory in use. ENERGY: 7424000 584.6853 1822.5882 1719.6616 97.5897 -212765.1371 18281.3864 0.0000 0.0000 34676.1171 -155583.1087 300.7293 -190259.2259 -155496.9761 299.2599 50.7460 86.3978 559648.1898 3.6045 3.5994 LDB: ============= START OF LOAD BALANCING ============== 19548.7 LDB: ============== END OF LOAD BALANCING =============== 19548.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19548.7 LDB: ============= START OF LOAD BALANCING ============== 19548.9 LDB: Largest compute 5795 load 0.021648 is 18.1% of average load 0.119568 LDB: Average compute 0.001344 is 1.1% of average load 0.119568 LDB: TIME 19548.9 LOAD: AVG 0.119568 MAX 0.163505 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.422 MB LDB: TIME 19548.9 LOAD: AVG 0.119568 MAX 0.163505 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.609 MB LDB: TIME 19548.9 LOAD: AVG 0.119568 MAX 0.163505 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.609 MB LDB: ============== END OF LOAD BALANCING =============== 19548.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19548.9 PRESSURE: 7425000 175.892 92.171 -60.4169 92.1713 19.1733 -70.4594 -60.4177 -70.4613 113.437 GPRESSURE: 7425000 214.831 130.436 -27.8786 158.033 37.2791 -92.1068 -87.2076 -79.9418 161.166 PRESSAVG: 7425000 -24.373 -20.198 13.8495 -20.198 -13.3332 -9.3485 13.8496 -9.3485 26.5988 GPRESSAVG: 7425000 -24.7139 -20.0811 13.7883 -20.7727 -12.9691 -9.28594 14.063 -9.09793 26.462 TIMING: 7425000 CPU: 19547.3, 0.00259057/step Wall: 19547.3, 0.00259057/step, 1.85298 hours remaining, 207.863281 MB of memory in use. ENERGY: 7425000 610.4760 1717.0789 1681.8585 96.4281 -212669.6209 18410.3736 0.0000 0.0000 34282.7721 -155870.6337 297.3180 -190153.4058 -155783.4909 298.2579 102.8338 137.7585 560932.3010 -3.7025 -3.7403 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7425000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7425000 WRITING COORDINATES TO RESTART FILE AT STEP 7425000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7425000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7426000 -59.982 132.484 125.035 132.483 64.8974 -65.0669 125.034 -65.067 -42.3679 GPRESSURE: 7426000 -29.1564 172.936 86.2572 67.4081 58.9364 38.107 77.54 -43.0975 33.3019 PRESSAVG: 7426000 -13.8197 -9.45987 -3.99326 -9.45986 13.3322 18.8762 -3.99327 18.8762 4.12944 GPRESSAVG: 7426000 -13.4718 -9.79125 -3.59628 -9.04453 13.339 18.9223 -4.23848 18.8908 3.81576 TIMING: 7426000 CPU: 19549.9, 0.00259507/step Wall: 19549.9, 0.00259507/step, 1.85548 hours remaining, 208.066406 MB of memory in use. ENERGY: 7426000 610.0940 1756.1711 1710.3219 91.6366 -212597.9393 18439.4292 0.0000 0.0000 34442.6081 -155547.6784 298.7042 -189990.2865 -155454.5551 298.6151 -12.4842 21.0273 562626.4162 1.2140 1.2277 PRESSURE: 7427000 62.134 82.8098 -116.318 82.8097 -261.37 13.2617 -116.318 13.2619 176.802 GPRESSURE: 7427000 60.8499 49.2932 -31.77 -12.6277 -182.059 65.1207 -127.093 90.5469 207.449 PRESSAVG: 7427000 7.23118 -32.001 0.206586 -32.001 3.92711 -22.426 0.206563 -22.426 1.28491 GPRESSAVG: 7427000 7.03671 -31.8747 0.320251 -32.2298 3.72773 -22.4462 0.234923 -22.7822 1.73798 TIMING: 7427000 CPU: 19552.5, 0.00257274/step Wall: 19552.5, 0.00257274/step, 1.8388 hours remaining, 208.152344 MB of memory in use. ENERGY: 7427000 592.3314 1784.7725 1710.9591 98.8352 -212198.5016 18249.8041 0.0000 0.0000 34355.9069 -155405.8923 297.9522 -189761.7992 -155313.3922 298.7504 -7.4782 28.7469 562456.4604 4.1477 4.1675 PRESSURE: 7428000 -383.243 -41.2281 94.0502 -41.2277 -84.1625 83.6172 94.0505 83.6171 -213.993 GPRESSURE: 7428000 -314.665 -56.36 116.426 -41.4234 -95.2039 -3.13745 9.42247 122.175 -161.077 PRESSAVG: 7428000 -2.56019 -12.2169 -26.5175 -12.2169 19.6376 -35.6998 -26.5175 -35.6998 -14.5537 GPRESSAVG: 7428000 -2.3702 -11.9245 -26.8992 -12.4723 19.2841 -35.4953 -26.3558 -35.5486 -14.5813 TIMING: 7428000 CPU: 19555.1, 0.00260861/step Wall: 19555.1, 0.00260861/step, 1.86371 hours remaining, 208.152344 MB of memory in use. ENERGY: 7428000 620.5274 1811.3702 1704.9607 114.0621 -212317.5096 18061.1425 0.0000 0.0000 34800.0469 -155205.3999 301.8041 -190005.4468 -155110.1293 299.2589 -227.1328 -190.3151 562319.3364 0.8412 0.7775 LDB: ============= START OF LOAD BALANCING ============== 19559 LDB: ============== END OF LOAD BALANCING =============== 19559 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19559 LDB: ============= START OF LOAD BALANCING ============== 19559.3 LDB: Largest compute 5795 load 0.021843 is 18.3% of average load 0.119562 LDB: Average compute 0.001346 is 1.1% of average load 0.119562 LDB: TIME 19559.3 LOAD: AVG 0.119562 MAX 0.16285 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.234 MB LDB: TIME 19559.3 LOAD: AVG 0.119562 MAX 0.16285 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.438 MB LDB: TIME 19559.3 LOAD: AVG 0.119562 MAX 0.16285 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.438 MB LDB: ============== END OF LOAD BALANCING =============== 19559.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19559.3 PRESSURE: 7429000 -142.345 -200.376 51.9339 -200.377 -45.4576 10.3028 51.9325 10.3039 -76.7305 GPRESSURE: 7429000 -125.268 -146.829 206.152 -263.208 10.2936 124.126 -3.94081 10.0075 -43.4305 PRESSAVG: 7429000 1.60401 -27.8037 -8.97487 -27.8037 1.84889 9.44653 -8.97485 9.4465 -9.47827 GPRESSAVG: 7429000 1.87287 -27.5271 -8.78024 -27.6904 1.79405 8.92074 -9.39046 9.24699 -9.56211 TIMING: 7429000 CPU: 19557.7, 0.00257419/step Wall: 19557.7, 0.00257419/step, 1.8384 hours remaining, 208.445312 MB of memory in use. ENERGY: 7429000 648.4453 1817.2421 1734.7857 100.3516 -212387.4422 18375.3811 0.0000 0.0000 34570.4811 -155140.7554 299.8131 -189711.2365 -155048.4517 300.3405 -88.1775 -52.8016 562878.5717 -2.0085 -1.9651 PRESSURE: 7430000 -50.069 139.373 -102.823 139.373 -24.7825 -22.0772 -102.824 -22.0769 10.7225 GPRESSURE: 7430000 -21.8766 169.093 -13.4679 102.734 32.4225 -140.263 -29.5377 96.9009 30.5683 PRESSAVG: 7430000 34.0262 28.1833 18.2664 28.1833 12.6666 -15.557 18.2664 -15.557 -54.0121 GPRESSAVG: 7430000 33.7469 28.2813 18.2982 28.569 13.1602 -15.4372 18.5573 -15.265 -54.1299 TIMING: 7430000 CPU: 19560.3, 0.00259278/step Wall: 19560.3, 0.00259278/step, 1.85096 hours remaining, 208.648438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7430000 618.6586 1820.7779 1680.2723 113.9591 -212366.6020 18292.3997 0.0000 0.0000 34541.1977 -155299.3368 299.5592 -189840.5345 -155210.4080 299.5187 -21.3763 13.7047 562094.4413 -2.4397 -2.4076 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7430000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7430000 WRITING COORDINATES TO RESTART FILE AT STEP 7430000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7430000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7431000 -73.7895 158.412 -156.737 158.411 -208.426 88.236 -156.736 88.2362 91.8007 GPRESSURE: 7431000 -26.6168 121.804 -206.222 215.159 -147.282 0.793911 -147.253 57.1108 93.2485 PRESSAVG: 7431000 50.7162 -3.19016 -7.80628 -3.19015 -6.17365 13.0113 -7.80629 13.0113 -21.4738 GPRESSAVG: 7431000 50.8852 -3.23592 -7.892 -3.20628 -6.64805 12.4679 -8.10218 13.1285 -21.3298 TIMING: 7431000 CPU: 19563, 0.00269839/step Wall: 19563, 0.00269839/step, 1.9256 hours remaining, 208.648438 MB of memory in use. ENERGY: 7431000 568.4415 1828.3241 1721.9039 108.7088 -212378.0725 18284.6529 0.0000 0.0000 34392.6970 -155473.3444 298.2713 -189866.0414 -155385.6774 298.7614 -63.4715 -26.8836 563503.2388 7.6896 7.6358 PRESSURE: 7432000 -318.041 -87.0989 43.2072 -87.0989 -113.461 58.9733 43.2082 58.973 101.363 GPRESSURE: 7432000 -255.024 -87.393 49.0135 -124.972 -101.4 78.9652 42.7065 75.0433 133.556 PRESSAVG: 7432000 -32.2643 -2.36106 -6.38458 -2.36108 5.98906 -32.3089 -6.38454 -32.3089 20.8395 GPRESSAVG: 7432000 -32.2464 -2.45479 -6.45261 -2.58686 5.89139 -32.0475 -6.61897 -32.0347 20.7966 TIMING: 7432000 CPU: 19565.6, 0.00261755/step Wall: 19565.6, 0.00261755/step, 1.86719 hours remaining, 208.648438 MB of memory in use. ENERGY: 7432000 599.8980 1833.4912 1695.9270 96.5076 -212407.0954 18273.0145 0.0000 0.0000 34523.0224 -155385.2347 299.4016 -189908.2572 -155296.5514 299.6130 -110.0463 -74.2891 562127.4640 -1.8119 -1.8528 LDB: ============= START OF LOAD BALANCING ============== 19569.5 LDB: ============== END OF LOAD BALANCING =============== 19569.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19569.5 LDB: ============= START OF LOAD BALANCING ============== 19569.8 LDB: Largest compute 5795 load 0.021424 is 17.9% of average load 0.119674 LDB: Average compute 0.001347 is 1.1% of average load 0.119674 LDB: TIME 19569.8 LOAD: AVG 0.119674 MAX 0.163906 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.328 MB LDB: TIME 19569.8 LOAD: AVG 0.119674 MAX 0.163906 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.445 MB LDB: TIME 19569.8 LOAD: AVG 0.119674 MAX 0.163906 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.445 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19569.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19569.8 PRESSURE: 7433000 -123.756 -12.9585 5.68649 -12.9588 227.746 48.7954 5.68685 48.7942 -209.747 GPRESSURE: 7433000 -77.9112 0.886911 -18.1057 -21.9292 177.4 47.9353 -49.57 61.0698 -122.099 PRESSAVG: 7433000 -51.6906 6.03893 17.553 6.03888 58.2725 28.5349 17.553 28.5349 -21.3587 GPRESSAVG: 7433000 -51.596 6.42508 17.7527 5.89658 58.1816 28.7983 17.8803 28.1023 -21.5196 TIMING: 7433000 CPU: 19568.2, 0.00261322/step Wall: 19568.2, 0.00261322/step, 1.86337 hours remaining, 206.843750 MB of memory in use. ENERGY: 7433000 578.6205 1804.1139 1720.1063 97.7109 -212290.8365 18157.9462 0.0000 0.0000 34359.5461 -155572.7925 297.9838 -189932.3386 -155482.3270 298.9371 -35.2523 -7.5369 560991.3480 -4.9256 -4.9780 PRESSURE: 7434000 -6.33304 132.798 198.835 132.8 -163.975 51.4842 198.836 51.4838 1.23526 GPRESSURE: 7434000 21.4436 88.7783 214.122 74.6347 -149.868 132.412 137.46 -7.03601 55.8062 PRESSAVG: 7434000 -7.00884 20.6173 5.90741 20.6173 -15.1814 -0.353303 5.9074 -0.353307 18.7742 GPRESSAVG: 7434000 -6.97891 20.376 6.23621 20.7591 -15.2302 -0.348127 5.93334 -0.36053 18.6695 TIMING: 7434000 CPU: 19570.8, 0.00258395/step Wall: 19570.8, 0.00258395/step, 1.84178 hours remaining, 207.269531 MB of memory in use. ENERGY: 7434000 598.6521 1757.7877 1671.4381 98.0700 -212230.2287 18167.0406 0.0000 0.0000 34332.9548 -155604.2855 297.7532 -189937.2402 -155518.8330 298.8261 -56.3577 -24.2061 560747.3505 -1.1387 -1.1799 PRESSURE: 7435000 131.092 -41.1422 -71.6029 -41.1434 -85.8545 -19.67 -71.602 -19.6703 14.2822 GPRESSURE: 7435000 173.826 -92.5301 -33.228 15.5865 -66.9871 -12.9561 -122.779 -8.16856 53.6424 PRESSAVG: 7435000 7.51102 54.2522 2.21401 54.2522 -12.4786 6.68409 2.21404 6.68405 9.66159 GPRESSAVG: 7435000 7.29416 53.9892 1.89893 54.0192 -12.4982 6.73516 1.95427 6.93649 9.77235 TIMING: 7435000 CPU: 19573.4, 0.00256934/step Wall: 19573.4, 0.00256934/step, 1.83066 hours remaining, 207.269531 MB of memory in use. ENERGY: 7435000 604.4144 1709.6226 1692.8045 85.5521 -212204.4534 18141.8562 0.0000 0.0000 34544.4457 -155425.7579 299.5873 -189970.2036 -155331.4530 298.1588 19.8399 53.4937 560513.3254 1.5647 1.5228 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7435000 WRITING VELOCITIES TO RESTART FILE AT STEP 7435000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7435000 WRITING COORDINATES TO RESTART FILE AT STEP 7435000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7436000 -2.50857 49.7862 -168.56 49.787 -194.729 62.8481 -168.559 62.8481 -196.791 GPRESSURE: 7436000 27.6376 35.3073 -199.827 32.8989 -164.525 4.45549 -265.847 112.301 -155.601 PRESSAVG: 7436000 -17.9184 -17.3909 -2.91703 -17.3908 26.8262 -4.52592 -2.91704 -4.52597 -24.1647 GPRESSAVG: 7436000 -17.7762 -17.2958 -3.46172 -17.1538 26.7885 -4.17532 -2.6123 -4.59028 -24.0658 TIMING: 7436000 CPU: 19576, 0.00262505/step Wall: 19576, 0.00262505/step, 1.86962 hours remaining, 207.269531 MB of memory in use. ENERGY: 7436000 619.9971 1778.0894 1697.3546 99.5332 -212212.1812 18152.9829 0.0000 0.0000 34466.2811 -155397.9430 298.9095 -189864.2241 -155296.5222 298.5221 -131.3426 -97.4960 563712.1019 -5.0856 -5.0179 LDB: ============= START OF LOAD BALANCING ============== 19579.9 LDB: ============== END OF LOAD BALANCING =============== 19579.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19579.9 LDB: ============= START OF LOAD BALANCING ============== 19580.2 LDB: Largest compute 5795 load 0.021393 is 17.9% of average load 0.119617 LDB: Average compute 0.001339 is 1.1% of average load 0.119617 LDB: TIME 19580.2 LOAD: AVG 0.119617 MAX 0.161833 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.973 MB LDB: TIME 19580.2 LOAD: AVG 0.119617 MAX 0.161833 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.18 MB LDB: TIME 19580.2 LOAD: AVG 0.119617 MAX 0.161833 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.18 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19580.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19580.2 PRESSURE: 7437000 -52.0684 -92.3607 150.405 -92.3625 -123.817 -76.7327 150.406 -76.7341 66.6167 GPRESSURE: 7437000 -46.3799 -112.744 255.084 -50.3265 -48.3901 -19.3606 38.1408 -115.687 84.1933 PRESSAVG: 7437000 6.63013 -13.5003 33.3321 -13.5003 -13.9495 38.8293 33.3321 38.8292 9.64847 GPRESSAVG: 7437000 6.38405 -13.262 33.4545 -13.4616 -13.7416 38.5644 33.1501 38.6538 9.56 TIMING: 7437000 CPU: 19578.6, 0.00258228/step Wall: 19578.6, 0.00258228/step, 1.83844 hours remaining, 208.292969 MB of memory in use. ENERGY: 7437000 610.1967 1780.3289 1722.1038 113.4682 -212362.1567 18357.8158 0.0000 0.0000 34316.0889 -155462.1545 297.6069 -189778.2434 -155372.0416 298.8146 -36.4228 -3.5256 563023.1517 0.7764 0.7342 PRESSURE: 7438000 16.7097 57.6536 -63.7899 57.6528 57.2445 67.2982 -63.7892 67.2989 211.682 GPRESSURE: 7438000 75.7343 130.602 -86.9534 39.9016 91.0684 22.9937 17.2085 52.6383 224.849 PRESSAVG: 7438000 -15.2411 -11.735 11.0949 -11.735 7.29211 -25.6879 11.0949 -25.6879 37.3411 GPRESSAVG: 7438000 -15.1345 -11.6054 11.0956 -12.1983 7.05979 -25.7072 11.3677 -25.584 37.4736 TIMING: 7438000 CPU: 19581.1, 0.00257222/step Wall: 19581.1, 0.00257222/step, 1.83057 hours remaining, 208.546875 MB of memory in use. ENERGY: 7438000 596.7386 1777.4266 1711.1252 110.5284 -212600.8900 18422.0532 0.0000 0.0000 34592.9844 -155390.0336 300.0083 -189983.0180 -155293.5716 299.3113 95.2120 130.5505 561435.3856 9.7974 9.7996 PRESSURE: 7439000 -251.491 -15.1542 -85.8972 -15.1556 -334.715 -55.5585 -85.8967 -55.5595 34.0674 GPRESSURE: 7439000 -178.586 15.193 -80.1089 -53.4026 -306.834 -68.2389 -9.1515 -121.943 39.1443 PRESSAVG: 7439000 26.7493 15.5527 -24.9827 15.5526 -31.7045 -4.28405 -24.9826 -4.28402 7.07404 GPRESSAVG: 7439000 26.7497 15.3637 -25.0391 15.3857 -31.4321 -3.74567 -25.0985 -5.05361 6.83863 TIMING: 7439000 CPU: 19583.7, 0.0025744/step Wall: 19583.7, 0.0025744/step, 1.8314 hours remaining, 208.546875 MB of memory in use. ENERGY: 7439000 619.0582 1763.3186 1702.4877 100.3171 -211902.7113 18011.2133 0.0000 0.0000 34286.5054 -155419.8110 297.3504 -189706.3164 -155321.2360 298.9521 -184.0461 -148.7586 563182.6254 0.7063 0.7188 PRESSURE: 7440000 77.8102 54.102 23.9492 54.1019 -187.66 -66.8832 23.9491 -66.8839 -199.649 GPRESSURE: 7440000 132.219 78.3168 -28.3281 67.8286 -169.005 -37.8997 73.9547 -31.6191 -162.269 PRESSAVG: 7440000 37.5726 -37.4465 -19.2287 -37.4466 -19.7905 -0.049868 -19.2288 -0.0498553 -21.8917 GPRESSAVG: 7440000 37.7454 -36.8392 -19.128 -37.2835 -19.7197 -0.0925656 -19.0201 0.801913 -21.9487 TIMING: 7440000 CPU: 19586.3, 0.00259893/step Wall: 19586.3, 0.00259893/step, 1.84813 hours remaining, 208.546875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7440000 586.4048 1816.8497 1705.2537 89.0173 -211957.6926 18022.9390 0.0000 0.0000 34729.6578 -155007.5703 301.1936 -189737.2281 -154920.8788 299.4272 -103.1663 -66.3514 561896.3759 -1.3699 -1.3077 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7440000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7440000 WRITING COORDINATES TO RESTART FILE AT STEP 7440000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7440000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 19590.3 LDB: ============== END OF LOAD BALANCING =============== 19590.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19590.3 LDB: ============= START OF LOAD BALANCING ============== 19590.5 LDB: Largest compute 5795 load 0.022423 is 18.8% of average load 0.119552 LDB: Average compute 0.001352 is 1.1% of average load 0.119552 LDB: TIME 19590.5 LOAD: AVG 0.119552 MAX 0.16267 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.59 MB LDB: TIME 19590.5 LOAD: AVG 0.119552 MAX 0.16267 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.656 MB LDB: TIME 19590.5 LOAD: AVG 0.119552 MAX 0.16267 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.656 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19590.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19590.5 PRESSURE: 7441000 -104.522 206.841 -72.7801 206.84 -218.79 -14.2723 -72.7798 -14.2719 131.225 GPRESSURE: 7441000 -44.1713 232.508 -29.043 145.398 -213.055 -25.4396 -73.5304 54.9959 172.788 PRESSAVG: 7441000 -8.16088 14.8628 16.4879 14.8628 3.27524 -9.90228 16.4879 -9.9023 16.4033 GPRESSAVG: 7441000 -8.08099 14.3995 16.24 14.8071 3.14325 -10.169 16.9201 -10.0353 16.7789 TIMING: 7441000 CPU: 19588.9, 0.00260387/step Wall: 19588.9, 0.00260387/step, 1.85092 hours remaining, 208.839844 MB of memory in use. ENERGY: 7441000 622.1697 1771.6235 1689.9627 96.5515 -212112.7788 18146.7095 0.0000 0.0000 34384.5712 -155401.1908 298.2008 -189785.7620 -155311.5833 299.8921 -64.0287 -28.1463 562038.0446 3.8392 3.9470 PRESSURE: 7442000 -115.115 -67.2515 -204.805 -67.2513 -158.437 105.845 -204.806 105.846 -71.4214 GPRESSURE: 7442000 -2.08841 -42.301 -189.853 -73.7026 -174.31 94.6323 -175.936 91.43 -85.0274 PRESSAVG: 7442000 -5.43575 3.48126 -5.91391 3.4813 -1.90758 12.4758 -5.91397 12.4758 11.9952 GPRESSAVG: 7442000 -5.21211 3.62442 -5.8187 3.3093 -1.71076 12.3165 -5.90042 12.7839 11.7306 TIMING: 7442000 CPU: 19591.5, 0.0025729/step Wall: 19591.5, 0.0025729/step, 1.82819 hours remaining, 209.320312 MB of memory in use. ENERGY: 7442000 584.5926 1780.2177 1730.2951 99.8970 -212025.7331 17974.6289 0.0000 0.0000 34701.4895 -155154.6123 300.9493 -189856.1018 -155063.6253 299.5749 -114.9911 -87.1419 561058.6361 1.5506 1.6026 PRESSURE: 7443000 -213.612 -93.8227 60.6492 -93.8225 -259.374 -4.67087 60.6498 -4.67028 -5.46405 GPRESSURE: 7443000 -192.551 -139.904 67.085 -109.87 -252.094 4.25076 62.4928 -82.5771 59.0851 PRESSAVG: 7443000 -14.7053 -5.80647 12.2299 -5.8065 15.6925 -9.91859 12.2299 -9.91865 -1.53353 GPRESSAVG: 7443000 -14.6961 -5.67836 12.1934 -5.92785 15.6266 -9.92499 11.9798 -9.97402 -1.4831 TIMING: 7443000 CPU: 19594.1, 0.00257086/step Wall: 19594.1, 0.00257086/step, 1.82602 hours remaining, 209.320312 MB of memory in use. ENERGY: 7443000 630.9414 1832.5300 1727.7110 93.4025 -212014.2397 18024.9127 0.0000 0.0000 34489.7592 -155214.9828 299.1131 -189704.7420 -155123.8548 299.4224 -159.4834 -128.5198 562940.4626 -0.1821 -0.1842 PRESSURE: 7444000 63.5897 -169.832 -14.0711 -169.832 -18.6806 -86.2478 -14.0713 -86.2472 -96.5311 GPRESSURE: 7444000 84.8781 -125.367 43.9057 -180.542 51.4638 -99.7477 -34.8357 32.6394 -84.731 PRESSAVG: 7444000 13.852 -19.1984 11.6278 -19.1984 -35.0948 6.89559 11.6278 6.89561 16.0578 GPRESSAVG: 7444000 13.8562 -19.3746 11.5955 -18.8005 -34.9123 6.91575 11.8296 6.47073 15.9277 TIMING: 7444000 CPU: 19596.6, 0.00257123/step Wall: 19596.6, 0.00257123/step, 1.82557 hours remaining, 209.320312 MB of memory in use. ENERGY: 7444000 582.0243 1813.3855 1725.0571 105.4280 -212279.3822 18120.5929 0.0000 0.0000 34551.1004 -155381.7940 299.6451 -189932.8944 -155282.5065 299.4937 -17.2073 17.2036 560689.3703 -1.7284 -1.7095 LDB: ============= START OF LOAD BALANCING ============== 19600.6 LDB: ============== END OF LOAD BALANCING =============== 19600.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19600.6 LDB: ============= START OF LOAD BALANCING ============== 19600.8 LDB: Largest compute 5795 load 0.019659 is 16.4% of average load 0.119590 LDB: Average compute 0.001339 is 1.1% of average load 0.119590 LDB: TIME 19600.8 LOAD: AVG 0.11959 MAX 0.165236 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 211.324 MB LDB: TIME 19600.8 LOAD: AVG 0.11959 MAX 0.165236 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.324 MB LDB: TIME 19600.8 LOAD: AVG 0.11959 MAX 0.165236 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.324 MB LDB: ============== END OF LOAD BALANCING =============== 19600.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19600.8 PRESSURE: 7445000 271.343 -105.19 -158.432 -105.189 49.2137 -11.3831 -158.433 -11.3822 133.665 GPRESSURE: 7445000 303.21 -140.636 -143.531 -110.342 79.2216 1.86028 -92.4234 4.0296 157.786 PRESSAVG: 7445000 41.8174 14.8453 9.93964 14.8453 -10.3865 14.5227 9.93966 14.5227 -6.05102 GPRESSAVG: 7445000 41.8872 15.4233 10.6239 14.3528 -10.4068 14.7224 9.85801 14.8482 -5.82842 TIMING: 7445000 CPU: 19599.2, 0.00258885/step Wall: 19599.2, 0.00258885/step, 1.83736 hours remaining, 206.902344 MB of memory in use. ENERGY: 7445000 599.2792 1741.4519 1715.0807 98.9019 -212201.9281 18192.0067 0.0000 0.0000 34570.2444 -155284.9633 299.8111 -189855.2077 -155192.5208 299.3411 151.4071 180.0725 559234.9769 8.4600 8.5507 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7445000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7445000 WRITING COORDINATES TO RESTART FILE AT STEP 7445000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7445000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7446000 68.47 41.313 -129.31 41.3132 67.6922 3.95343 -129.31 3.9527 85.7316 GPRESSURE: 7446000 105.138 37.8456 -71.6534 65.8481 35.7844 52.5001 -81.0609 -110.38 177.392 PRESSAVG: 7446000 -4.94655 2.1292 4.30862 2.12919 24.1885 -13.0858 4.30859 -13.0857 -1.1258 GPRESSAVG: 7446000 -5.07049 1.72617 4.02378 2.37593 24.0649 -13.3256 4.55175 -13.159 -0.926818 TIMING: 7446000 CPU: 19601.9, 0.00265244/step Wall: 19601.9, 0.00265244/step, 1.88176 hours remaining, 207.066406 MB of memory in use. ENERGY: 7446000 626.0874 1804.6971 1726.6824 105.2552 -212267.4204 18340.8704 0.0000 0.0000 34598.7669 -155065.0610 300.0584 -189663.8279 -154977.3910 299.4150 73.9646 106.1046 560791.8511 6.0387 6.0225 PRESSURE: 7447000 -13.0647 17.7739 16.0535 17.7744 -125.963 -32.206 16.0536 -32.2044 58.2161 GPRESSURE: 7447000 22.6169 44.0338 37.8894 31.6137 -106.219 -15.8811 41.124 -49.7717 114.044 PRESSAVG: 7447000 13.591 12.9159 16.9755 12.9159 7.79791 2.69154 16.9755 2.69151 -6.94183 GPRESSAVG: 7447000 13.8695 13.0465 17.4498 13.2518 7.67138 3.07251 16.5656 2.5387 -6.78518 TIMING: 7447000 CPU: 19604.4, 0.00257255/step Wall: 19604.4, 0.00257255/step, 1.82437 hours remaining, 207.066406 MB of memory in use. ENERGY: 7447000 629.7674 1681.2068 1743.5527 101.3374 -212165.1082 18300.7933 0.0000 0.0000 34615.5847 -155092.8660 300.2043 -189708.4506 -154998.9991 300.2611 -26.9374 10.1475 561542.6061 4.8157 4.9186 PRESSURE: 7448000 24.6713 224.178 12.6364 224.178 42.1862 100.302 12.6376 100.301 -187.07 GPRESSURE: 7448000 54.7781 240.416 76.0484 203.685 76.679 81.2757 -36.4205 11.9213 -153.157 PRESSAVG: 7448000 39.7116 27.921 6.5987 27.9211 10.3668 31.6288 6.59871 31.6288 -27.1686 GPRESSAVG: 7448000 39.5761 28.1766 6.2365 27.4294 10.6065 31.4498 6.87918 31.6271 -27.232 TIMING: 7448000 CPU: 19607, 0.00259879/step Wall: 19607, 0.00259879/step, 1.84225 hours remaining, 207.066406 MB of memory in use. ENERGY: 7448000 626.2580 1760.4726 1693.4641 101.8030 -212512.8549 18323.8746 0.0000 0.0000 34670.6230 -155336.3595 300.6816 -190006.9825 -155240.5101 299.9642 -40.0707 -7.2332 562898.9425 7.6366 7.6502 LDB: ============= START OF LOAD BALANCING ============== 19611 LDB: ============== END OF LOAD BALANCING =============== 19611 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19611 LDB: ============= START OF LOAD BALANCING ============== 19611.2 LDB: Largest compute 5795 load 0.021063 is 17.6% of average load 0.119579 LDB: Average compute 0.001342 is 1.1% of average load 0.119579 LDB: TIME 19611.2 LOAD: AVG 0.119579 MAX 0.163742 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.918 MB LDB: TIME 19611.2 LOAD: AVG 0.119579 MAX 0.163742 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.988 MB LDB: TIME 19611.2 LOAD: AVG 0.119579 MAX 0.163742 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.988 MB LDB: ============== END OF LOAD BALANCING =============== 19611.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19611.2 PRESSURE: 7449000 -262.397 -12.4492 -41.7964 -12.4484 -132.545 -37.2142 -41.7967 -37.2155 59.6823 GPRESSURE: 7449000 -178.726 -17.2259 -103.851 26.7737 -114.42 14.5673 -56.5512 -86.0425 48.0857 PRESSAVG: 7449000 15.8839 -24.0316 -6.05392 -24.0316 9.86258 -22.8073 -6.05393 -22.8073 -22.764 GPRESSAVG: 7449000 16.1265 -24.5252 -6.23859 -23.668 10.0815 -22.9046 -6.26505 -22.6546 -23.0946 TIMING: 7449000 CPU: 19609.7, 0.00261038/step Wall: 19609.7, 0.00261038/step, 1.84974 hours remaining, 207.671875 MB of memory in use. ENERGY: 7449000 601.1192 1799.6676 1721.0759 95.7906 -212016.5445 18149.7710 0.0000 0.0000 34536.0560 -155113.0643 299.5146 -189649.1203 -155019.9767 299.4292 -111.7530 -81.6868 562684.2915 0.9942 1.0378 PRESSURE: 7450000 54.3261 72.0142 -53.6653 72.014 -247.488 -7.68778 -53.6651 -7.68807 -298.245 GPRESSURE: 7450000 81.9565 56.6109 -16.8925 22.2364 -204.049 -47.2924 -73.7427 -17.5146 -255.559 PRESSAVG: 7450000 20.7184 13.6265 -4.15134 13.6265 32.2903 -6.0609 -4.15138 -6.06084 -37.7246 GPRESSAVG: 7450000 20.4972 13.2744 -4.06231 14.1843 31.9964 -5.85017 -3.60263 -6.54494 -37.5268 TIMING: 7450000 CPU: 19612.3, 0.00259632/step Wall: 19612.3, 0.00259632/step, 1.83906 hours remaining, 207.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7450000 641.2234 1842.9621 1718.4673 115.1803 -212234.0943 18072.9377 0.0000 0.0000 34600.4012 -155242.9221 300.0726 -189843.3234 -155148.4854 300.1217 -163.8020 -125.8840 562260.0116 5.0947 4.9889 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7450000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7450000 WRITING COORDINATES TO RESTART FILE AT STEP 7450000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7450000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7451000 -92.4982 87.4363 -123.438 87.4371 -1.68208 -15.9724 -123.438 -15.9735 -239.89 GPRESSURE: 7451000 55.8508 152.51 -158.287 51.9333 -31.3551 -21.6359 -159.772 24.144 -243.264 PRESSAVG: 7451000 37.4415 13.597 -22.4302 13.597 -26.0795 -40.637 -22.4303 -40.6369 -20.2594 GPRESSAVG: 7451000 37.5914 13.8709 -22.8132 12.9877 -26.1669 -40.6622 -22.5699 -40.3468 -20.3925 TIMING: 7451000 CPU: 19614.9, 0.0026175/step Wall: 19614.9, 0.0026175/step, 1.85334 hours remaining, 208.000000 MB of memory in use. ENERGY: 7451000 595.1338 1753.4719 1695.2840 112.8621 -212022.3163 18081.5670 0.0000 0.0000 34374.8846 -155409.1129 298.1168 -189783.9975 -155321.6616 299.4692 -111.3569 -72.9227 562055.3655 -2.9658 -2.9893 PRESSURE: 7452000 114.65 -79.4143 64.4122 -79.4129 -229.554 -0.930053 64.4128 -0.928906 -138.473 GPRESSURE: 7452000 59.8747 -153.071 -16.2599 -38.0655 -143.452 -22.1127 54.8962 64.6279 -74.6146 PRESSAVG: 7452000 -7.81213 19.9224 1.18276 19.9224 -23.0686 16.3371 1.18272 16.337 29.925 GPRESSAVG: 7452000 -7.90586 19.5875 1.95 20.193 -23.1301 16.1648 0.931545 16.2491 30.0251 TIMING: 7452000 CPU: 19617.5, 0.00259518/step Wall: 19617.5, 0.00259518/step, 1.83681 hours remaining, 208.000000 MB of memory in use. ENERGY: 7452000 589.0022 1756.5624 1711.6952 112.7118 -212254.4578 18246.6437 0.0000 0.0000 34569.0284 -155268.8143 299.8005 -189837.8427 -155175.2554 299.7412 -84.4593 -52.7308 561874.4594 -0.3186 -0.3369 LDB: ============= START OF LOAD BALANCING ============== 19621.4 LDB: ============== END OF LOAD BALANCING =============== 19621.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19621.4 LDB: ============= START OF LOAD BALANCING ============== 19621.7 LDB: Largest compute 5795 load 0.022837 is 19.1% of average load 0.119625 LDB: Average compute 0.001343 is 1.1% of average load 0.119625 LDB: TIME 19621.7 LOAD: AVG 0.119625 MAX 0.163526 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.105 MB LDB: TIME 19621.7 LOAD: AVG 0.119625 MAX 0.163526 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.105 MB LDB: TIME 19621.7 LOAD: AVG 0.119625 MAX 0.163526 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.105 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19621.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19621.7 PRESSURE: 7453000 -103.124 -29.708 70.2892 -29.7075 -18.2973 -59.2313 70.2884 -59.2315 -60.9517 GPRESSURE: 7453000 -80.3565 -145.412 52.6932 51.4891 -25.0711 -63.5515 41.665 -42.1587 9.29337 PRESSAVG: 7453000 -24.9255 -14.4669 -25.8794 -14.4669 -1.9585 -11.4314 -25.8794 -11.4315 37.3414 GPRESSAVG: 7453000 -25.0148 -14.4782 -26.0398 -14.8869 -1.98746 -11.4597 -25.7402 -11.2943 37.5149 TIMING: 7453000 CPU: 19620.1, 0.0026331/step Wall: 19620.1, 0.0026331/step, 1.86292 hours remaining, 207.816406 MB of memory in use. ENERGY: 7453000 610.9990 1806.3671 1726.8674 99.3865 -211816.6148 18049.2653 0.0000 0.0000 34545.9547 -154977.7749 299.6004 -189523.7295 -154880.1514 300.0317 -60.7911 -32.0447 561755.0014 3.4858 3.5042 PRESSURE: 7454000 -155.232 -90.3638 2.63012 -90.3643 -159.611 167.166 2.63132 167.165 -308.855 GPRESSURE: 7454000 -93.7593 -81.5627 12.8395 -157.145 -126.77 122.107 33.9714 45.9849 -296.035 PRESSAVG: 7454000 -16.3902 -4.17065 22.9353 -4.17067 14.5034 21.747 22.9353 21.747 11.9094 GPRESSAVG: 7454000 -16.4335 -4.10202 23.0253 -4.02024 14.7072 21.4891 23.2314 21.6197 11.7242 TIMING: 7454000 CPU: 19622.7, 0.00258097/step Wall: 19622.7, 0.00258097/step, 1.82532 hours remaining, 208.019531 MB of memory in use. ENERGY: 7454000 617.4643 1797.3931 1701.1914 111.7000 -211849.2296 17965.4006 0.0000 0.0000 34560.3086 -155095.7716 299.7249 -189656.0803 -155002.4211 301.0707 -207.8995 -172.1881 563027.4920 3.3409 3.3326 PRESSURE: 7455000 -140.123 94.5507 -49.7676 94.5511 23.7165 309.189 -49.7676 309.189 -153.012 GPRESSURE: 7455000 -72.3889 162.512 38.5887 30.6526 44.3722 282.176 -58.0113 343.247 -145.897 PRESSAVG: 7455000 13.0729 26.381 -1.40783 26.381 14.6382 12.6742 -1.40781 12.6742 -22.6104 GPRESSAVG: 7455000 12.843 26.4714 -1.45129 26.49 14.5554 13.0921 -1.72558 12.802 -22.5071 TIMING: 7455000 CPU: 19625.3, 0.00259527/step Wall: 19625.3, 0.00259527/step, 1.83471 hours remaining, 208.019531 MB of memory in use. ENERGY: 7455000 610.3821 1799.0319 1720.7771 111.6921 -211969.7739 17977.5911 0.0000 0.0000 34391.8384 -155358.4611 298.2639 -189750.2995 -155269.5452 299.8452 -89.8062 -57.9712 562237.3360 1.7002 1.6304 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7455000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7455000 WRITING COORDINATES TO RESTART FILE AT STEP 7455000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7455000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7456000 -218.472 -185.553 -16.6765 -185.553 -128.512 -159.86 -16.6776 -159.861 -130.021 GPRESSURE: 7456000 -192.04 -239.112 -53.4783 -164.544 -107.062 -169.568 -19.9562 -95.5795 -72.5226 PRESSAVG: 7456000 -7.33726 18.1469 -11.599 18.1469 5.97362 25.5543 -11.599 25.5543 0.472479 GPRESSAVG: 7456000 -7.45599 17.5237 -12.189 18.1849 6.19082 25.0781 -11.5137 25.5663 0.367358 TIMING: 7456000 CPU: 19627.9, 0.00266707/step Wall: 19627.9, 0.00266707/step, 1.88473 hours remaining, 208.019531 MB of memory in use. ENERGY: 7456000 615.8582 1722.3278 1719.9486 114.5266 -212082.8811 18201.2128 0.0000 0.0000 34492.8026 -155216.2044 299.1395 -189709.0070 -155124.0106 299.4671 -159.0016 -123.8750 563136.5130 -0.2971 -0.2993 LDB: ============= START OF LOAD BALANCING ============== 19631.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 19631.9 LDB: =============== DONE WITH MIGRATION ================ 19631.9 LDB: ============= START OF LOAD BALANCING ============== 19632.2 LDB: Largest compute 5795 load 0.023147 is 19.4% of average load 0.119617 LDB: Average compute 0.001342 is 1.1% of average load 0.119617 LDB: TIME 19632.2 LOAD: AVG 0.119617 MAX 0.164475 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.918 MB LDB: TIME 19632.2 LOAD: AVG 0.119617 MAX 0.164475 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.918 MB LDB: TIME 19632.2 LOAD: AVG 0.119617 MAX 0.164475 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.918 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19632.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19632.2 PRESSURE: 7457000 -39.1633 34.0562 -39.7474 34.0565 -61.6101 -111.378 -39.7478 -111.378 4.48684 GPRESSURE: 7457000 -27.5779 119.183 -22.9961 -29.1868 -34.2367 -73.7997 4.72237 -109.369 58.9058 PRESSAVG: 7457000 39.0234 20.9963 -28.9767 20.9963 -22.462 -31.6178 -28.9767 -31.6178 -29.2911 GPRESSAVG: 7457000 39.176 21.9669 -28.9386 20.3096 -22.3259 -31.4811 -28.9636 -31.4879 -29.2426 TIMING: 7457000 CPU: 19630.6, 0.00261301/step Wall: 19630.6, 0.00261301/step, 1.8458 hours remaining, 208.074219 MB of memory in use. ENERGY: 7457000 592.9482 1802.8111 1714.2437 96.4572 -212239.0224 18250.6126 0.0000 0.0000 34490.1545 -155291.7951 299.1165 -189781.9497 -155204.9678 299.3184 -32.0955 -0.9696 562546.1529 -4.2432 -4.1308 PRESSURE: 7458000 -23.1365 136.455 14.8142 136.455 87.8601 -12.2753 14.8146 -12.276 112.909 GPRESSURE: 7458000 -16.6169 64.421 -4.96856 31.3478 153.323 -38.5687 71.7571 13.1502 137.726 PRESSAVG: 7458000 -6.72871 0.600866 -1.6615 0.60084 34.1022 10.9678 -1.66154 10.9678 -32.8803 GPRESSAVG: 7458000 -6.72451 -0.137847 -1.62575 0.801619 33.8028 10.9421 -1.52685 10.8166 -32.8112 TIMING: 7458000 CPU: 19633.1, 0.00256429/step Wall: 19633.1, 0.00256429/step, 1.81067 hours remaining, 208.074219 MB of memory in use. ENERGY: 7458000 567.8711 1746.2367 1736.5688 99.3712 -212668.0155 18527.9294 0.0000 0.0000 34654.9826 -155335.0557 300.5460 -189990.0383 -155235.5616 299.1700 59.2109 91.4774 562668.0312 -1.8356 -1.9110 PRESSURE: 7459000 90.1908 -124.884 21.4452 -124.883 313.531 17.5446 21.4449 17.5453 -43.1546 GPRESSURE: 7459000 108.283 -136.546 1.38908 -69.5073 331.791 31.0538 110.743 -43.1763 8.79952 PRESSAVG: 7459000 24.8801 1.12255 -11.9193 1.12253 6.04343 5.81746 -11.9193 5.81751 -28.8298 GPRESSAVG: 7459000 24.7315 1.75183 -12.002 0.754136 6.2536 6.01217 -12.1059 5.71364 -29.1195 TIMING: 7459000 CPU: 19635.7, 0.00258027/step Wall: 19635.7, 0.00258027/step, 1.82124 hours remaining, 208.347656 MB of memory in use. ENERGY: 7459000 606.7703 1842.3334 1713.5653 104.1595 -212630.8770 18587.9729 0.0000 0.0000 34683.4719 -155092.6037 300.7931 -189776.0756 -154999.6353 299.3662 120.1890 149.6245 562874.2660 0.6979 0.6218 PRESSURE: 7460000 -114.252 28.8453 -98.7427 28.8458 -169.433 33.0859 -98.7426 33.0857 -32.8566 GPRESSURE: 7460000 -109.443 13.4506 -60.4151 16.2028 -116.662 70.7461 -109.58 79.2474 -0.131371 PRESSAVG: 7460000 14.9807 1.19003 -0.00292007 1.19002 -7.88471 6.67049 -0.00289964 6.67047 -17.8603 GPRESSAVG: 7460000 14.9268 1.0439 0.36513 1.73454 -7.9302 6.43433 -0.0612297 6.49619 -17.7736 TIMING: 7460000 CPU: 19638.3, 0.00260366/step Wall: 19638.3, 0.00260366/step, 1.83703 hours remaining, 208.347656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7460000 605.1820 1822.2555 1721.7097 95.0671 -211772.9999 18011.9701 0.0000 0.0000 34484.5940 -155032.2215 299.0683 -189516.8154 -154940.2163 300.2617 -105.5137 -75.4122 562692.3876 -3.5881 -3.5923 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7460000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7460000 WRITING COORDINATES TO RESTART FILE AT STEP 7460000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7460000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 19642.7 LDB: ============== END OF LOAD BALANCING =============== 19642.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19642.7 LDB: ============= START OF LOAD BALANCING ============== 19642.9 LDB: Largest compute 5795 load 0.022798 is 19.1% of average load 0.119666 LDB: Average compute 0.001348 is 1.1% of average load 0.119666 LDB: TIME 19642.9 LOAD: AVG 0.119666 MAX 0.164577 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.098 MB LDB: TIME 19642.9 LOAD: AVG 0.119666 MAX 0.164577 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.23 MB LDB: TIME 19642.9 LOAD: AVG 0.119666 MAX 0.164577 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.23 MB LDB: ============== END OF LOAD BALANCING =============== 19642.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19642.9 PRESSURE: 7461000 -182.738 118.786 7.4165 118.786 -271.824 116.53 7.41678 116.53 -205.46 GPRESSURE: 7461000 -157.934 99.807 -45.5835 87.5434 -224.85 71.0678 -12.7556 82.7644 -167.47 PRESSAVG: 7461000 25.9005 9.73781 -14.7694 9.73782 -2.68139 -18.5341 -14.7694 -18.534 -18.7819 GPRESSAVG: 7461000 25.6283 9.43561 -14.8904 9.5559 -2.55069 -18.701 -14.5229 -18.2384 -18.5756 TIMING: 7461000 CPU: 19641.3, 0.00303225/step Wall: 19641.3, 0.00303225/step, 2.13858 hours remaining, 209.890625 MB of memory in use. ENERGY: 7461000 614.9475 1790.2242 1697.2495 100.1185 -211579.5307 17825.2458 0.0000 0.0000 34552.0680 -154999.6773 299.6535 -189551.7453 -154913.5894 300.4054 -220.0076 -183.4177 562040.4321 1.4791 1.5007 PRESSURE: 7462000 29.627 -59.7464 -0.218443 -59.7471 -15.2332 -81.7901 -0.21764 -81.79 -100.164 GPRESSURE: 7462000 88.9016 -98.352 41.7921 -72.9817 13.9681 -72.7133 -25.1333 -113.472 -87.9945 PRESSAVG: 7462000 -3.44432 33.5844 13.9615 33.5844 15.0306 2.49196 13.9615 2.49196 0.792099 GPRESSAVG: 7462000 -3.22209 33.9139 14.0325 34.0099 15.1095 2.41251 13.8053 2.41331 0.553477 TIMING: 7462000 CPU: 19643.9, 0.00258556/step Wall: 19643.9, 0.00258556/step, 1.82282 hours remaining, 210.035156 MB of memory in use. ENERGY: 7462000 616.2157 1758.7916 1703.4702 100.5594 -211975.1525 18279.1904 0.0000 0.0000 34581.9996 -154934.9256 299.9130 -189516.9252 -154841.3786 300.4584 -28.5902 4.9584 564012.1315 4.1261 4.1470 PRESSURE: 7463000 366.564 -80.5176 -152.826 -80.518 -50.0369 -76.8448 -152.826 -76.844 100.058 GPRESSURE: 7463000 337.069 -89.3245 -146.909 -14.4569 39.3719 -61.2041 -167.337 -73.269 145.687 PRESSAVG: 7463000 -48.5801 -22.4461 -15.818 -22.4462 19.8599 3.81951 -15.818 3.81955 25.4758 GPRESSAVG: 7463000 -48.6351 -22.3117 -16.0861 -22.8638 19.786 3.78871 -15.2736 3.94869 25.4361 TIMING: 7463000 CPU: 19646.5, 0.00258649/step Wall: 19646.5, 0.00258649/step, 1.82275 hours remaining, 210.035156 MB of memory in use. ENERGY: 7463000 583.0690 1775.2515 1708.7524 99.7172 -212432.2022 18600.1678 0.0000 0.0000 34759.5930 -154905.6511 301.4532 -189665.2442 -154810.8162 300.0333 138.8620 174.0427 561884.1978 -1.0814 -1.1377 PRESSURE: 7464000 -353.602 0.255806 -119.59 0.25444 14.2547 70.0312 -119.59 70.033 -99.2727 GPRESSURE: 7464000 -271.687 65.6152 -101.39 -10.6138 31.8394 -21.3301 -115.637 118.428 -100.622 PRESSAVG: 7464000 7.99937 -9.34648 1.93075 -9.34649 5.54995 27.7199 1.93077 27.7199 -11.6626 GPRESSAVG: 7464000 7.99466 -9.67791 1.67519 -9.06695 5.44686 28.0437 1.73791 26.9841 -11.4644 TIMING: 7464000 CPU: 19649.1, 0.00259695/step Wall: 19649.1, 0.00259695/step, 1.82941 hours remaining, 210.035156 MB of memory in use. ENERGY: 7464000 613.4712 1814.5309 1695.9631 91.2431 -212328.9181 18168.1044 0.0000 0.0000 34712.4076 -155233.1978 301.0440 -189945.6054 -155142.7542 299.7611 -146.2066 -113.4901 561736.7664 0.6289 0.6590 LDB: ============= START OF LOAD BALANCING ============== 19653 LDB: ============== END OF LOAD BALANCING =============== 19653 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19653 LDB: ============= START OF LOAD BALANCING ============== 19653.3 LDB: Largest compute 5795 load 0.023358 is 19.5% of average load 0.119666 LDB: Average compute 0.001343 is 1.1% of average load 0.119666 LDB: TIME 19653.3 LOAD: AVG 0.119666 MAX 0.162724 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.84 MB LDB: TIME 19653.3 LOAD: AVG 0.119666 MAX 0.162724 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.043 MB LDB: TIME 19653.3 LOAD: AVG 0.119666 MAX 0.162724 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.043 MB LDB: ============== END OF LOAD BALANCING =============== 19653.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19653.3 PRESSURE: 7465000 -89.3745 31.4155 110.961 31.4151 -39.1824 -104.069 110.96 -104.071 -179.691 GPRESSURE: 7465000 -33.6853 145.763 142.806 76.8183 -29.69 -95.0471 85.905 -157.125 -134.67 PRESSAVG: 7465000 6.61323 18.1146 1.7341 18.1146 5.2853 -11.6076 1.73412 -11.6076 -6.42885 GPRESSAVG: 7465000 6.72963 18.3546 1.85841 18.1456 5.73247 -11.6933 2.06694 -11.2086 -6.69285 TIMING: 7465000 CPU: 19651.7, 0.00259583/step Wall: 19651.7, 0.00259583/step, 1.82789 hours remaining, 206.640625 MB of memory in use. ENERGY: 7465000 588.7101 1779.0414 1723.3117 103.2446 -211955.3825 18040.5595 0.0000 0.0000 34608.8384 -155111.6767 300.1458 -189720.5151 -155020.6269 300.1261 -102.7494 -66.0152 561981.0531 1.8232 1.9231 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7465000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7465000 WRITING COORDINATES TO RESTART FILE AT STEP 7465000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7465000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7466000 -310.471 72.5528 -31.6357 72.5538 117.407 48.2529 -31.6359 48.2525 -7.8957 GPRESSURE: 7466000 -311.518 86.0939 -42.4121 18.4977 183.556 74.2733 3.02588 74.8543 24.996 PRESSAVG: 7466000 13.9502 17.0326 -29.4952 17.0326 27.5797 24.8969 -29.4951 24.8969 -30.3948 GPRESSAVG: 7466000 14.2054 16.9887 -29.0626 16.845 27.2229 25.2786 -29.7912 24.2683 -30.2248 TIMING: 7466000 CPU: 19654.3, 0.00261149/step Wall: 19654.3, 0.00261149/step, 1.8382 hours remaining, 206.640625 MB of memory in use. ENERGY: 7466000 594.4818 1816.7214 1714.2971 102.5661 -212213.4949 18060.9916 0.0000 0.0000 34352.9110 -155571.5261 297.9263 -189924.4370 -155481.5585 299.1320 -66.9867 -34.3221 560993.0251 3.7117 3.7345 PRESSURE: 7467000 117.239 91.813 34.9087 91.8135 -237.381 -88.7625 34.9066 -88.7614 7.06674 GPRESSURE: 7467000 122.501 -5.49112 13.1797 159.427 -174.488 -29.1144 122.658 -54.4103 52.8726 PRESSAVG: 7467000 17.2179 -6.65605 -5.12012 -6.65606 -1.04585 -28.4401 -5.12009 -28.4401 -18.3014 GPRESSAVG: 7467000 17.1749 -6.78127 -5.5277 -6.73374 -0.954372 -28.6445 -5.13227 -28.4044 -18.3802 TIMING: 7467000 CPU: 19656.9, 0.00258514/step Wall: 19656.9, 0.00258514/step, 1.81893 hours remaining, 206.640625 MB of memory in use. ENERGY: 7467000 565.8303 1778.4998 1713.2459 104.8760 -212356.3278 18276.9373 0.0000 0.0000 34726.7039 -155190.2347 301.1680 -189916.9386 -155093.6542 299.0841 -37.6918 0.2953 562533.5172 -0.7098 -0.7199 PRESSURE: 7468000 -154.113 158.017 83.0606 158.017 79.2285 -174.529 83.0602 -174.531 63.509 GPRESSURE: 7468000 -68.6783 198.34 135.513 125.448 77.184 -224.641 107.438 -59.4658 76.8124 PRESSAVG: 7468000 -9.32801 35.5501 -17.5222 35.5501 11.4842 32.9531 -17.5222 32.9532 -1.24193 GPRESSAVG: 7468000 -9.3407 36.0997 -17.3784 35.2072 11.4061 32.9667 -17.6545 32.9311 -1.08729 TIMING: 7468000 CPU: 19659.5, 0.00258147/step Wall: 19659.5, 0.00258147/step, 1.81563 hours remaining, 206.640625 MB of memory in use. ENERGY: 7468000 610.2504 1747.2559 1725.0145 89.3806 -212545.3904 18372.1158 0.0000 0.0000 34616.4157 -155384.9575 300.2115 -190001.3732 -155299.5620 299.9914 -3.7919 28.4394 562800.2966 0.3047 0.3260 LDB: ============= START OF LOAD BALANCING ============== 19663.4 LDB: ============== END OF LOAD BALANCING =============== 19663.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19663.4 LDB: ============= START OF LOAD BALANCING ============== 19663.7 LDB: Largest compute 5795 load 0.022735 is 19.0% of average load 0.119584 LDB: Average compute 0.001349 is 1.1% of average load 0.119584 LDB: TIME 19663.7 LOAD: AVG 0.119584 MAX 0.162919 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.125 MB LDB: TIME 19663.7 LOAD: AVG 0.119584 MAX 0.162919 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.125 MB LDB: TIME 19663.7 LOAD: AVG 0.119584 MAX 0.162919 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.125 MB LDB: ============== END OF LOAD BALANCING =============== 19663.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19663.7 PRESSURE: 7469000 -357.862 -3.47329 -152.676 -3.47397 48.0254 -56.4464 -152.676 -56.4451 -266.217 GPRESSURE: 7469000 -329.551 -13.461 -95.6906 -41.117 47.1446 -57.4747 -174.664 3.79767 -197.458 PRESSAVG: 7469000 20.6309 16.1745 12.6611 16.1746 2.83476 -11.016 12.6611 -11.0161 -17.2258 GPRESSAVG: 7469000 20.5908 15.8314 12.9224 16.9329 2.91644 -11.0169 12.7137 -10.9334 -17.171 TIMING: 7469000 CPU: 19662.1, 0.00259579/step Wall: 19662.1, 0.00259579/step, 1.82498 hours remaining, 207.464844 MB of memory in use. ENERGY: 7469000 638.9015 1731.7731 1712.3394 97.7891 -211837.8878 18065.8348 0.0000 0.0000 34337.8510 -155253.3991 297.7957 -189591.2501 -155163.1543 299.4272 -192.0176 -159.9550 563339.2736 2.0799 2.1121 PRESSURE: 7470000 -31.5076 -11.4468 62.4979 -11.4464 137.254 -167.888 62.4958 -167.887 236.54 GPRESSURE: 7470000 15.2639 34.8849 52.9991 -46.4354 194.821 -132.904 -0.18604 -93.2654 236.256 PRESSAVG: 7470000 -37.7855 -20.2377 -19.5127 -20.2377 49.1894 -13.0459 -19.5127 -13.0459 -0.619879 GPRESSAVG: 7470000 -37.6815 -20.3636 -19.5907 -20.7124 49.1695 -12.903 -19.4712 -13.2205 -0.55309 TIMING: 7470000 CPU: 19664.7, 0.00257685/step Wall: 19664.7, 0.00257685/step, 1.81095 hours remaining, 207.667969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7470000 571.9667 1760.7096 1701.7475 102.0798 -212256.5205 18314.8132 0.0000 0.0000 34572.7709 -155232.4328 299.8330 -189805.2038 -155134.5218 299.0850 114.0956 148.7803 560485.0059 3.5947 3.6450 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7470000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7470000 WRITING COORDINATES TO RESTART FILE AT STEP 7470000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7470000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7471000 -39.7443 -23.372 -136.425 -23.3726 -252.842 -172.429 -136.424 -172.429 -222.124 GPRESSURE: 7471000 -46.7129 -47.0181 -127.021 -56.5623 -133.317 -90.9983 -169.647 -187.958 -220.74 PRESSAVG: 7471000 -38.1595 5.50972 35.5365 5.50972 54.4449 2.97799 35.5365 2.97798 -22.9113 GPRESSAVG: 7471000 -38.2936 5.87989 35.1127 4.86463 54.7413 2.90873 35.1061 3.60115 -23.1477 TIMING: 7471000 CPU: 19667.3, 0.00262924/step Wall: 19667.3, 0.00262924/step, 1.84704 hours remaining, 207.906250 MB of memory in use. ENERGY: 7471000 659.6086 1788.7091 1706.4737 97.2783 -212263.9023 18294.2198 0.0000 0.0000 34435.9450 -155281.6678 298.6464 -189717.6128 -155193.6026 299.6347 -171.5703 -133.5900 563302.3979 -2.2086 -2.2334 PRESSURE: 7472000 -107.013 65.326 27.0508 65.3261 163.829 3.44298 27.0495 3.44208 116.344 GPRESSURE: 7472000 -35.9599 80.1086 9.9814 107.805 197.928 77.5975 50.7575 20.5034 107.496 PRESSAVG: 7472000 -10.665 -11.5703 8.67025 -11.5703 10.9793 5.78624 8.67027 5.78619 -16.1205 GPRESSAVG: 7472000 -10.7657 -12.063 9.07316 -10.8394 10.9232 5.89333 8.69157 5.55051 -15.7206 TIMING: 7472000 CPU: 19669.9, 0.00258584/step Wall: 19669.9, 0.00258584/step, 1.81584 hours remaining, 207.906250 MB of memory in use. ENERGY: 7472000 608.2828 1784.7464 1723.4706 99.0565 -211984.7659 18459.9912 0.0000 0.0000 34337.9847 -154971.2337 297.7968 -189309.2184 -154876.9194 299.8575 57.7200 89.8216 562159.7251 -5.2687 -5.1877 LDB: ============= START OF LOAD BALANCING ============== 19673.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 19673.8 LDB: =============== DONE WITH MIGRATION ================ 19673.8 LDB: ============= START OF LOAD BALANCING ============== 19674.1 LDB: Largest compute 5795 load 0.022462 is 18.8% of average load 0.119647 LDB: Average compute 0.001347 is 1.1% of average load 0.119647 LDB: TIME 19674.1 LOAD: AVG 0.119647 MAX 0.165755 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.801 MB LDB: TIME 19674.1 LOAD: AVG 0.119647 MAX 0.165755 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.801 MB LDB: TIME 19674.1 LOAD: AVG 0.119647 MAX 0.165755 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.801 MB LDB: ============== END OF LOAD BALANCING =============== 19674.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19674.1 PRESSURE: 7473000 56.3341 -110.749 17.437 -110.748 27.5436 -36.8973 17.4365 -36.8975 -47.2145 GPRESSURE: 7473000 89.9127 -126.369 -10.5684 -48.4119 10.2276 -59.3168 15.5207 35.9551 21.6008 PRESSAVG: 7473000 -5.27486 -23.5007 -2.84445 -23.5007 8.53258 -12.9722 -2.84447 -12.9722 2.49276 GPRESSAVG: 7473000 -4.89174 -23.5103 -2.90308 -23.5592 8.40726 -12.611 -2.92655 -13.076 2.20057 TIMING: 7473000 CPU: 19672.5, 0.00258469/step Wall: 19672.5, 0.00258469/step, 1.81431 hours remaining, 207.152344 MB of memory in use. ENERGY: 7473000 624.2012 1793.5682 1700.2844 107.4406 -212364.8766 18315.5911 0.0000 0.0000 34649.4788 -155174.3122 300.4982 -189823.7910 -155086.8468 300.3378 12.2211 40.5804 561644.1453 1.9168 1.9054 PRESSURE: 7474000 -213.323 -47.0628 77.1633 -47.0634 -93.8542 -98.2473 77.1632 -98.2467 61.1441 GPRESSURE: 7474000 -144.449 -60.7626 108.016 -24.0839 -57.1911 -130.165 138.706 -60.6743 42.2751 PRESSAVG: 7474000 -10.6098 11.0041 -15.3431 11.004 -16.5019 -4.50363 -15.343 -4.50369 27.4154 GPRESSAVG: 7474000 -10.9582 10.6223 -15.1016 11.0793 -16.2661 -4.96308 -15.2807 -4.10661 27.5231 TIMING: 7474000 CPU: 19675, 0.00258195/step Wall: 19675, 0.00258195/step, 1.81167 hours remaining, 207.593750 MB of memory in use. ENERGY: 7474000 646.0601 1802.3983 1726.1956 107.9269 -212532.4268 18328.2335 0.0000 0.0000 34644.7586 -155276.8538 300.4573 -189921.6124 -155180.4954 299.9597 -82.0111 -53.1216 561862.0461 0.1012 0.0996 PRESSURE: 7475000 -175.019 114.189 -15.9765 114.189 -159.03 82.4944 -15.9784 82.495 10.244 GPRESSURE: 7475000 -141.709 72.8077 44.196 212.694 -94.2202 81.4502 12.765 77.6752 26.7223 PRESSAVG: 7475000 20.4074 4.10252 -11.4826 4.10249 -15.5438 -10.0637 -11.4826 -10.0637 13.9558 GPRESSAVG: 7475000 20.5817 4.80567 -11.7082 3.5552 -15.6978 -9.88156 -11.5899 -9.48734 14.0748 TIMING: 7475000 CPU: 19677.6, 0.00259109/step Wall: 19677.6, 0.00259109/step, 1.81736 hours remaining, 207.593750 MB of memory in use. ENERGY: 7475000 631.9731 1778.8099 1720.8354 95.4970 -212085.7385 18144.2337 0.0000 0.0000 34355.7877 -155358.6017 297.9512 -189714.3894 -155267.0429 299.9929 -107.9351 -69.7355 561768.7414 6.2731 6.3195 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7475000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7475000 WRITING COORDINATES TO RESTART FILE AT STEP 7475000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7475000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7476000 -214.785 130.465 18.6196 130.466 308.167 -31.5208 18.6199 -31.5209 -95.1485 GPRESSURE: 7476000 -164.111 113.601 -17.8247 83.6042 342.447 19.0184 -41.048 -75.3904 -87.5898 PRESSAVG: 7476000 -28.4194 21.4139 16.3712 21.4139 12.3191 31.1527 16.3711 31.1527 8.16781 GPRESSAVG: 7476000 -28.1679 21.1349 16.3985 21.8225 12.2165 31.3537 16.2584 30.8397 8.10446 TIMING: 7476000 CPU: 19680.3, 0.00264754/step Wall: 19680.3, 0.00264754/step, 1.85622 hours remaining, 207.796875 MB of memory in use. ENERGY: 7476000 636.0184 1749.1752 1713.5105 90.8435 -212523.5787 18330.4282 0.0000 0.0000 34355.2068 -155648.3962 297.9462 -190003.6030 -155549.8906 298.8980 -0.5890 30.2486 560064.8419 -2.6441 -2.6156 LDB: ============= START OF LOAD BALANCING ============== 19684.2 LDB: ============== END OF LOAD BALANCING =============== 19684.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19684.2 LDB: ============= START OF LOAD BALANCING ============== 19684.5 LDB: Largest compute 5795 load 0.023594 is 19.7% of average load 0.119625 LDB: Average compute 0.001347 is 1.1% of average load 0.119625 LDB: TIME 19684.5 LOAD: AVG 0.119625 MAX 0.165236 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.867 MB LDB: TIME 19684.5 LOAD: AVG 0.119625 MAX 0.165236 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.07 MB LDB: TIME 19684.5 LOAD: AVG 0.119625 MAX 0.165236 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.07 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19684.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19684.5 PRESSURE: 7477000 -2.63442 109.996 -15.8996 109.995 -76.1273 52.7247 -15.8986 52.7236 -17.0403 GPRESSURE: 7477000 -4.62907 105.723 -37.5329 100.283 -39.6749 47.476 1.55118 -27.5582 51.2535 PRESSAVG: 7477000 12.2025 -13.7749 -2.76534 -13.775 -3.89751 -14.9331 -2.76534 -14.9332 -0.776219 GPRESSAVG: 7477000 12.0215 -13.9702 -2.85096 -13.7269 -4.09092 -15.1846 -2.50703 -15.18 -0.658569 TIMING: 7477000 CPU: 19682.9, 0.0025949/step Wall: 19682.9, 0.0025949/step, 1.81859 hours remaining, 208.386719 MB of memory in use. ENERGY: 7477000 595.2003 1732.6464 1683.7863 104.8484 -212356.2949 18300.6638 0.0000 0.0000 34420.5029 -155518.6467 298.5125 -189939.1496 -155423.2925 298.6489 -31.9340 2.3165 563244.5057 2.5096 2.4240 PRESSURE: 7478000 12.685 -6.29914 15.9155 -6.29857 -23.8046 -38.0571 15.9162 -38.0576 -3.50726 GPRESSURE: 7478000 20.328 -8.28259 21.2267 -14.7895 43.7237 -34.0105 72.5418 14.3173 15.2782 PRESSAVG: 7478000 -4.33173 -3.01327 -5.46998 -3.01326 14.2711 -11.4818 -5.46996 -11.4818 5.93314 GPRESSAVG: 7478000 -4.16967 -3.1276 -5.43807 -2.8698 14.365 -11.778 -5.60783 -11.4952 5.72814 TIMING: 7478000 CPU: 19685.5, 0.00260939/step Wall: 19685.5, 0.00260939/step, 1.82802 hours remaining, 208.792969 MB of memory in use. ENERGY: 7478000 600.4920 1767.6145 1727.5615 116.2430 -212331.2248 18217.8589 0.0000 0.0000 34508.3445 -155393.1105 299.2743 -189901.4549 -155304.1826 299.1234 -4.8756 26.4433 560834.1835 5.2908 5.3078 PRESSURE: 7479000 -133.413 227.838 -18.9506 227.838 -121.801 -12.6512 -18.9498 -12.6502 -184.47 GPRESSURE: 7479000 -36.4418 181.591 -12.1883 275.122 -98.2171 26.5399 37.2737 -34.6035 -201.753 PRESSAVG: 7479000 -29.5428 -21.6326 14.6055 -21.6327 2.85139 -14.1301 14.6055 -14.1301 31.4042 GPRESSAVG: 7479000 -29.3137 -21.6613 14.5132 -21.4669 2.58877 -13.672 14.9039 -13.9343 31.487 TIMING: 7479000 CPU: 19688.1, 0.00257956/step Wall: 19688.1, 0.00257956/step, 1.80641 hours remaining, 208.792969 MB of memory in use. ENERGY: 7479000 584.3087 1826.7881 1684.4584 90.2540 -211930.5987 17994.1016 0.0000 0.0000 34195.4693 -155555.2185 296.5608 -189750.6878 -155459.9200 298.5680 -146.5611 -112.1375 561870.8280 1.5709 1.5874 PRESSURE: 7480000 50.4954 191.557 129.12 191.557 259.163 -122.474 129.12 -122.473 234.605 GPRESSURE: 7480000 165.444 222.176 147.977 237.577 204.534 -64.5682 -3.10201 -110.702 271.32 PRESSAVG: 7480000 -47.4199 5.45395 -16.2811 5.45396 52.471 9.98621 -16.2811 9.98615 -1.24486 GPRESSAVG: 7480000 -47.8138 5.7911 -16.4462 5.3406 52.6303 9.69537 -16.7613 9.8572 -1.15023 TIMING: 7480000 CPU: 19690.7, 0.00260967/step Wall: 19690.7, 0.00260967/step, 1.82677 hours remaining, 208.792969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7480000 598.5608 1710.3188 1694.1837 92.5320 -212559.6741 18562.5158 0.0000 0.0000 34374.1628 -155527.4002 298.1106 -189901.5630 -155427.6321 298.0940 181.4211 213.7660 562557.0622 1.2688 1.2221 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7480000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7480000 WRITING COORDINATES TO RESTART FILE AT STEP 7480000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7480000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 19694.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 19694.6 LDB: =============== DONE WITH MIGRATION ================ 19694.6 LDB: ============= START OF LOAD BALANCING ============== 19694.9 LDB: Largest compute 5795 load 0.022850 is 19.1% of average load 0.119633 LDB: Average compute 0.001348 is 1.1% of average load 0.119633 LDB: TIME 19694.9 LOAD: AVG 0.119633 MAX 0.163943 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.133 MB LDB: TIME 19694.9 LOAD: AVG 0.119633 MAX 0.163943 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.133 MB LDB: TIME 19694.9 LOAD: AVG 0.119633 MAX 0.163943 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.133 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19694.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19694.9 PRESSURE: 7481000 9.63373 41.25 -13.4183 41.2507 -35.0549 47.9484 -13.4188 47.9487 30.3086 GPRESSURE: 7481000 -2.78003 72.1575 -50.8093 16.8669 48.9995 101.526 -1.57086 51.8754 49.868 PRESSAVG: 7481000 -14.7644 -11.3134 -8.48128 -11.3134 6.20289 3.44014 -8.48127 3.44019 26.7887 GPRESSAVG: 7481000 -14.7263 -11.7838 -8.28308 -11.2095 6.24427 3.84947 -8.00508 2.99746 26.5801 TIMING: 7481000 CPU: 19693.4, 0.00270262/step Wall: 19693.4, 0.00270262/step, 1.89108 hours remaining, 210.867188 MB of memory in use. ENERGY: 7481000 580.4262 1805.8093 1691.8743 102.0535 -212476.4561 18375.9594 0.0000 0.0000 34477.3480 -155442.9855 299.0054 -189920.3334 -155346.3370 299.2649 1.6292 32.0292 561515.3745 6.0757 6.0327 PRESSURE: 7482000 -202.174 -58 171.082 -58 -33.3615 -27.891 171.082 -27.8896 -244.409 GPRESSURE: 7482000 -92.6839 27.1308 72.2502 -112.056 -11.2879 -71.842 196.46 -78.1698 -279.282 PRESSAVG: 7482000 5.56503 -2.89813 -13.7974 -2.89816 4.18045 13.3495 -13.7974 13.3495 -1.00356 GPRESSAVG: 7482000 5.62629 -2.6985 -13.9733 -3.36995 4.00587 12.6305 -14.0491 13.6387 -0.896716 TIMING: 7482000 CPU: 19696, 0.00259031/step Wall: 19696, 0.00259031/step, 1.81178 hours remaining, 211.273438 MB of memory in use. ENERGY: 7482000 594.6964 1740.1820 1701.1739 108.6454 -211978.4964 18044.7165 0.0000 0.0000 34455.5496 -155333.5327 298.8164 -189789.0822 -155236.1133 299.1097 -159.9813 -127.7513 562796.3493 2.9140 2.9118 PRESSURE: 7483000 -50.614 -57.2365 -15.4026 -57.2359 -311.3 12.1184 -15.4029 12.118 6.21025 GPRESSURE: 7483000 -45.4998 -27.5805 -14.6496 -71.0974 -276.088 60.1268 -4.57171 -7.15227 59.1008 PRESSAVG: 7483000 39.2554 -9.97656 -11.2895 -9.97659 -40.5612 -6.74956 -11.2895 -6.74958 25.3185 GPRESSAVG: 7483000 39.4017 -9.91642 -10.874 -9.84348 -40.4212 -6.74182 -11.3618 -7.1924 25.0634 TIMING: 7483000 CPU: 19698.6, 0.00263351/step Wall: 19698.6, 0.00263351/step, 1.84126 hours remaining, 211.273438 MB of memory in use. ENERGY: 7483000 587.7710 1759.9702 1678.7679 92.1951 -212239.2279 18278.3663 0.0000 0.0000 34177.8388 -155664.3185 296.4079 -189842.1573 -155570.9141 298.6063 -118.5680 -87.4957 563628.9039 8.0043 8.0146 PRESSURE: 7484000 -60.498 159.602 5.09579 159.602 0.0461772 17.6887 5.09609 17.6879 18.8182 GPRESSURE: 7484000 -49.3642 194.128 -84.5018 110.687 16.2437 -3.32207 71.1798 34.1446 98.8874 PRESSAVG: 7484000 33.6267 17.1537 -19.0773 17.1537 -21.5693 28.7996 -19.0773 28.7996 -13.572 GPRESSAVG: 7484000 33.449 17.2974 -19.1471 17.4839 -21.5833 28.7808 -18.8309 28.8264 -13.6147 TIMING: 7484000 CPU: 19701.2, 0.00259231/step Wall: 19701.2, 0.00259231/step, 1.81173 hours remaining, 211.273438 MB of memory in use. ENERGY: 7484000 598.7399 1847.9018 1728.3325 99.7590 -212412.4791 18393.2830 0.0000 0.0000 34544.3899 -155200.0730 299.5869 -189744.4629 -155099.7562 298.3608 -13.8779 21.9223 562952.8203 -0.5049 -0.5830 LDB: ============= START OF LOAD BALANCING ============== 19705.1 LDB: ============== END OF LOAD BALANCING =============== 19705.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19705.1 LDB: ============= START OF LOAD BALANCING ============== 19705.4 LDB: Largest compute 5795 load 0.021885 is 18.3% of average load 0.119652 LDB: Average compute 0.001346 is 1.1% of average load 0.119652 LDB: TIME 19705.4 LOAD: AVG 0.119652 MAX 0.163746 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.582 MB LDB: TIME 19705.4 LOAD: AVG 0.119652 MAX 0.163746 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.582 MB LDB: TIME 19705.4 LOAD: AVG 0.119652 MAX 0.163746 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.582 MB LDB: ============== END OF LOAD BALANCING =============== 19705.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19705.4 PRESSURE: 7485000 -54.8662 116.682 -36.0986 116.681 -215.555 17.3148 -36.0983 17.3167 67.0244 GPRESSURE: 7485000 23.4053 119.38 -22.6777 85.5589 -212.088 84.979 -69.6411 -30.3089 95.8884 PRESSAVG: 7485000 -21.8148 14.344 11.1097 14.344 23.4268 -3.68532 11.1097 -3.6853 15.9589 GPRESSAVG: 7485000 -21.7124 14.1447 11.2656 14.0744 23.5627 -3.59212 11.3465 -3.48412 15.9911 TIMING: 7485000 CPU: 19703.8, 0.00259636/step Wall: 19703.8, 0.00259636/step, 1.81385 hours remaining, 207.878906 MB of memory in use. ENERGY: 7485000 624.7779 1787.7317 1715.5135 87.2037 -212165.2781 18097.2143 0.0000 0.0000 34585.5993 -155267.2377 299.9443 -189852.8370 -155180.6980 299.3023 -67.7988 -30.9314 562410.6914 5.8570 5.9471 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7485000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7485000 WRITING COORDINATES TO RESTART FILE AT STEP 7485000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7485000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7486000 -10.0284 -98.5816 128.544 -98.5826 74.7436 -110.02 128.544 -110.017 -92.5179 GPRESSURE: 7486000 -40.2579 -108.698 155.846 -83.9336 153.476 -132.316 135.787 -114.474 -35.6584 PRESSAVG: 7486000 38.4545 9.46629 -5.54378 9.46628 0.470061 -15.7965 -5.5438 -15.7965 -46.9242 GPRESSAVG: 7486000 37.9987 9.68059 -6.21079 9.50847 0.880974 -16.3731 -5.68053 -15.262 -46.7486 TIMING: 7486000 CPU: 19706.4, 0.00260086/step Wall: 19706.4, 0.00260086/step, 1.81626 hours remaining, 208.324219 MB of memory in use. ENERGY: 7486000 586.4813 1756.6223 1703.3524 103.0850 -212129.3613 18086.6373 0.0000 0.0000 34863.4894 -155029.6935 302.3543 -189893.1830 -154931.4041 299.9358 -9.2676 25.8532 561679.0517 -2.6665 -2.6230 PRESSURE: 7487000 237.295 -76.8498 149.246 -76.8501 97.7398 46.9706 149.245 46.9698 102.819 GPRESSURE: 7487000 294.124 -61.0085 141.618 -83.9825 111.076 165.802 157.087 85.6739 132.911 PRESSAVG: 7487000 4.92087 -16.0539 12.4561 -16.0539 21.987 -19.9221 12.4561 -19.9221 -28.0366 GPRESSAVG: 7487000 5.34709 -16.1745 12.6917 -15.7445 21.8683 -19.1266 12.088 -20.6735 -28.2054 TIMING: 7487000 CPU: 19709, 0.00259027/step Wall: 19709, 0.00259027/step, 1.80815 hours remaining, 208.324219 MB of memory in use. ENERGY: 7487000 603.3022 1732.4127 1704.0531 107.4122 -212195.5688 18445.2350 0.0000 0.0000 34750.7295 -154852.4242 301.3763 -189603.1536 -154756.7103 300.2532 145.9511 179.3702 562291.2627 -0.3763 -0.3300 PRESSURE: 7488000 -9.03853 9.01881 92.1882 9.01978 -116.682 -141.916 92.1885 -141.917 368.66 GPRESSURE: 7488000 -0.652079 30.1125 -10.3047 -20.6855 -88.7696 -159.731 245.636 -161.157 423.593 PRESSAVG: 7488000 9.68662 21.847 20.7634 21.847 -2.98067 8.85859 20.7634 8.8586 -22.7754 GPRESSAVG: 7488000 9.6405 21.5032 20.4904 21.6817 -2.82776 8.83224 21.3362 8.51825 -22.9039 TIMING: 7488000 CPU: 19711.6, 0.00259262/step Wall: 19711.6, 0.00259262/step, 1.80907 hours remaining, 208.324219 MB of memory in use. ENERGY: 7488000 602.1276 1706.6191 1711.6085 109.5138 -212340.1277 18420.9154 0.0000 0.0000 34662.8342 -155126.5091 300.6141 -189789.3433 -155034.5048 300.2884 80.9797 111.3904 562070.9223 -5.3565 -5.3637 LDB: ============= START OF LOAD BALANCING ============== 19715.5 LDB: ============== END OF LOAD BALANCING =============== 19715.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19715.5 LDB: ============= START OF LOAD BALANCING ============== 19715.8 LDB: Largest compute 5795 load 0.021147 is 17.7% of average load 0.119643 LDB: Average compute 0.001341 is 1.1% of average load 0.119643 LDB: TIME 19715.8 LOAD: AVG 0.119643 MAX 0.164353 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.75 MB LDB: TIME 19715.8 LOAD: AVG 0.119643 MAX 0.164353 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.957 MB LDB: TIME 19715.8 LOAD: AVG 0.119643 MAX 0.164353 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.957 MB LDB: ============== END OF LOAD BALANCING =============== 19715.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19715.8 PRESSURE: 7489000 257.692 144.954 -83.6196 144.954 273.527 -54.896 -83.6206 -54.8958 -10.6132 GPRESSURE: 7489000 306.45 182.737 -68.4984 141.263 321.962 -82.2806 -97.2656 -30.8115 -2.51658 PRESSAVG: 7489000 -34.7904 23.7973 -10.2879 23.7973 30.1915 -21.0525 -10.2879 -21.0525 6.953 GPRESSAVG: 7489000 -34.7678 24.1778 -10.0485 23.7678 29.859 -20.8855 -10.4346 -21.1426 7.12734 TIMING: 7489000 CPU: 19714.2, 0.00259908/step Wall: 19714.2, 0.00259908/step, 1.81286 hours remaining, 208.316406 MB of memory in use. ENERGY: 7489000 593.4305 1772.1151 1717.7650 102.5558 -212341.9216 18517.2526 0.0000 0.0000 34355.4433 -155283.3592 297.9482 -189638.8026 -155192.3371 299.9602 173.5351 208.6319 561315.1008 0.7847 0.7395 PRESSURE: 7490000 -194.319 -97.008 -95.9762 -97.0078 -35.7434 171.928 -95.9776 171.927 -137.878 GPRESSURE: 7490000 -169.207 -95.0217 -30.1549 -63.4688 18.0092 96.9448 -103.261 206.684 -118.028 PRESSAVG: 7490000 -5.0297 -4.74379 8.04179 -4.74377 -52.6616 9.28245 8.04179 9.28245 53.7828 GPRESSAVG: 7490000 -5.28423 -4.81741 8.0087 -4.86015 -52.5906 9.07307 7.90733 9.16546 53.9914 TIMING: 7490000 CPU: 19716.8, 0.0025852/step Wall: 19716.8, 0.0025852/step, 1.80246 hours remaining, 208.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7490000 597.1027 1736.4966 1706.2425 94.8885 -211717.1535 17877.7050 0.0000 0.0000 34523.3383 -155181.3799 299.4043 -189704.7182 -155077.8743 299.4742 -122.6467 -89.7421 562131.8575 -1.3028 -1.2945 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7490000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7490000 WRITING COORDINATES TO RESTART FILE AT STEP 7490000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7490000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7491000 -5.04905 118.303 194.447 118.304 -15.486 31.4051 194.447 31.4052 16.8959 GPRESSURE: 7491000 -12.9031 47.5723 124.663 76.7315 7.78675 86.4826 135.875 93.2315 104.466 PRESSAVG: 7491000 -24.6531 -13.1014 32.9717 -13.1014 35.1367 28.8594 32.9717 28.8593 -25.7512 GPRESSAVG: 7491000 -24.4184 -13.1442 32.9777 -12.8764 34.8484 28.83 32.8618 29.1371 -25.8606 TIMING: 7491000 CPU: 19719.4, 0.00264904/step Wall: 19719.4, 0.00264904/step, 1.84624 hours remaining, 208.519531 MB of memory in use. ENERGY: 7491000 609.7602 1785.0826 1701.6662 102.6060 -212466.3426 18358.2306 0.0000 0.0000 34551.5340 -155357.4630 299.6488 -189908.9970 -155263.0109 299.6552 -1.2130 33.1167 561693.6043 -5.0892 -5.1436 PRESSURE: 7492000 -182.104 -93.1219 -152.559 -93.1223 -75.5468 75.7612 -152.559 75.7618 -339.346 GPRESSURE: 7492000 -127.893 -121.831 -189.556 -26.5886 -16.4225 30.9935 -148.124 62.7868 -356.011 PRESSAVG: 7492000 1.69739 14.7263 13.492 14.7263 28.5109 20.3503 13.492 20.3503 -20.5579 GPRESSAVG: 7492000 1.80701 14.9174 13.3097 14.6223 28.7477 20.2926 14.2785 20.3447 -21.1167 TIMING: 7492000 CPU: 19722, 0.00258447/step Wall: 19722, 0.00258447/step, 1.80052 hours remaining, 208.519531 MB of memory in use. ENERGY: 7492000 620.4657 1743.9448 1715.4478 101.0001 -211646.8097 17839.3708 0.0000 0.0000 34413.7509 -155212.8296 298.4539 -189626.5805 -155118.8975 299.5918 -198.9990 -166.7755 561197.3364 3.2168 3.1460 LDB: ============= START OF LOAD BALANCING ============== 19725.9 LDB: ============== END OF LOAD BALANCING =============== 19725.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19725.9 LDB: ============= START OF LOAD BALANCING ============== 19726.2 LDB: Largest compute 5795 load 0.021166 is 17.7% of average load 0.119583 LDB: Average compute 0.001349 is 1.1% of average load 0.119583 LDB: TIME 19726.2 LOAD: AVG 0.119583 MAX 0.163247 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.547 MB LDB: TIME 19726.2 LOAD: AVG 0.119583 MAX 0.163247 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.547 MB LDB: TIME 19726.2 LOAD: AVG 0.119583 MAX 0.163247 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.547 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19726.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19726.2 PRESSURE: 7493000 -110.639 -51.4521 -15.5011 -51.4532 -232.51 86.4887 -15.5009 86.4867 -168.989 GPRESSURE: 7493000 -64.4401 -59.4944 -39.1969 -19.8034 -231.943 75.9576 34.6303 55.7577 -112.335 PRESSAVG: 7493000 27.2402 11.7876 -16.8178 11.7876 42.9992 0.908002 -16.8178 0.90793 -53.723 GPRESSAVG: 7493000 26.9171 11.9331 -16.684 11.9338 42.7061 0.792413 -17.1754 0.807653 -53.1829 TIMING: 7493000 CPU: 19724.6, 0.00259125/step Wall: 19724.6, 0.00259125/step, 1.80452 hours remaining, 208.378906 MB of memory in use. ENERGY: 7493000 567.7592 1754.3217 1704.3843 109.0870 -211653.9503 17714.8732 0.0000 0.0000 34536.0844 -155267.4406 299.5148 -189803.5250 -155179.7061 299.3156 -170.7127 -136.2394 562506.9045 5.5054 5.4801 PRESSURE: 7494000 177.65 -47.1536 35.8249 -47.1545 -328.35 -28.4031 35.8257 -28.403 -206.78 GPRESSURE: 7494000 214.699 51.1616 23.3225 -46.0023 -271.189 17.8823 34.6735 8.21993 -210.066 PRESSAVG: 7494000 -0.866412 -4.17746 -10.6842 -4.17745 -15.1954 17.1326 -10.6842 17.1326 3.69668 GPRESSAVG: 7494000 -0.609288 -4.03379 -10.6184 -4.39467 -15.1166 17.3727 -10.8947 16.9385 3.77029 TIMING: 7494000 CPU: 19727.2, 0.00262918/step Wall: 19727.2, 0.00262918/step, 1.8302 hours remaining, 208.726562 MB of memory in use. ENERGY: 7494000 618.0377 1783.9124 1677.1931 103.6721 -212420.0873 18226.4360 0.0000 0.0000 34478.8162 -155532.0199 299.0182 -190010.8361 -155438.3811 298.7459 -119.1598 -88.8521 561706.2845 -4.1217 -3.9852 PRESSURE: 7495000 17.6598 -33.296 22.7979 -33.2953 -66.5119 -22.5708 22.7975 -22.5684 -70.3821 GPRESSURE: 7495000 57.8396 18.407 -59.1197 11.5221 -33.4686 3.47361 78.9194 -17.5461 -29.1012 PRESSAVG: 7495000 17.9403 17.6063 1.00548 17.6063 -7.08443 -0.882129 1.00551 -0.882076 -8.07346 GPRESSAVG: 7495000 18.0771 17.0572 0.667169 17.8865 -6.79074 -0.898257 1.15264 -0.859662 -8.5103 TIMING: 7495000 CPU: 19729.8, 0.00259527/step Wall: 19729.8, 0.00259527/step, 1.80588 hours remaining, 208.726562 MB of memory in use. ENERGY: 7495000 610.0127 1792.2255 1683.3617 103.8048 -212547.5518 18314.9748 0.0000 0.0000 34631.1620 -155412.0104 300.3394 -190043.1724 -155314.8036 298.8581 -39.7447 -1.5768 561539.8996 0.9275 0.9254 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7495000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7495000 WRITING COORDINATES TO RESTART FILE AT STEP 7495000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7495000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7496000 45.0447 221.137 -4.84712 221.138 -218.606 110.268 -4.84755 110.27 223.491 GPRESSURE: 7496000 58.1806 138.458 -41.3138 274.103 -122.35 90.8087 -24.2669 86.7972 225.908 PRESSAVG: 7496000 30.9953 14.8446 19.0344 14.8445 -10.8623 4.51652 19.0345 4.5165 -26.4753 GPRESSAVG: 7496000 30.9351 14.7313 18.9024 14.6961 -11.0094 4.14413 19.4352 5.04228 -26.0247 TIMING: 7496000 CPU: 19732.4, 0.00262051/step Wall: 19732.4, 0.00262051/step, 1.82271 hours remaining, 208.726562 MB of memory in use. ENERGY: 7496000 582.5645 1791.2166 1699.5603 95.5719 -212195.3728 18225.0183 0.0000 0.0000 34520.7425 -155280.6987 299.3818 -189801.4413 -155188.8865 299.6456 16.6433 53.9128 561398.7038 -2.1141 -2.0330 LDB: ============= START OF LOAD BALANCING ============== 19736.3 LDB: ============== END OF LOAD BALANCING =============== 19736.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19736.4 LDB: ============= START OF LOAD BALANCING ============== 19736.6 LDB: Largest compute 5795 load 0.020376 is 17.0% of average load 0.119613 LDB: Average compute 0.001348 is 1.1% of average load 0.119613 LDB: TIME 19736.6 LOAD: AVG 0.119613 MAX 0.165627 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.305 MB LDB: TIME 19736.6 LOAD: AVG 0.119613 MAX 0.165627 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.305 MB LDB: TIME 19736.6 LOAD: AVG 0.119613 MAX 0.165627 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.305 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19736.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19736.6 PRESSURE: 7497000 -107.766 -22.0868 144.062 -22.0872 -127.026 -114.864 144.062 -114.865 121.293 GPRESSURE: 7497000 -46.309 -21.4205 125.377 -28.6972 -54.8834 -57.6883 139.181 -89.1954 97.7082 PRESSAVG: 7497000 -15.1179 15.3228 25.5747 15.3228 8.38257 9.40006 25.5747 9.40005 19.1671 GPRESSAVG: 7497000 -15.0697 16.1882 26.0847 14.7496 8.43026 9.28504 25.0229 9.30748 18.9608 TIMING: 7497000 CPU: 19735, 0.00262114/step Wall: 19735, 0.00262114/step, 1.82242 hours remaining, 209.414062 MB of memory in use. ENERGY: 7497000 615.2010 1803.2276 1679.0867 93.1344 -212413.2677 18233.7747 0.0000 0.0000 34716.3084 -155272.5349 301.0778 -189988.8433 -155175.7324 300.0212 -37.8330 -1.1614 562339.2940 4.1439 4.1071 PRESSURE: 7498000 -232.841 -34.1403 -23.8865 -34.1414 -350.809 -3.84607 -23.8858 -3.84612 -376.965 GPRESSURE: 7498000 -217.129 -21.4122 42.2741 -56.0356 -304.298 3.3772 -21.3994 -13.9504 -338.258 PRESSAVG: 7498000 -16.5097 6.25786 9.45494 6.25785 52.417 -23.8113 9.45493 -23.8113 -35.1762 GPRESSAVG: 7498000 -16.3862 6.19754 9.1041 6.58658 52.3447 -23.4776 9.83625 -24.3706 -35.0298 TIMING: 7498000 CPU: 19737.6, 0.00257727/step Wall: 19737.6, 0.00257727/step, 1.7912 hours remaining, 209.414062 MB of memory in use. ENERGY: 7498000 614.0239 1868.2552 1716.7074 86.3077 -211897.9707 17906.0617 0.0000 0.0000 34448.6919 -155257.9230 298.7569 -189706.6148 -155164.2791 299.9758 -320.2048 -286.5613 562978.8352 0.2437 0.3096 PRESSURE: 7499000 31.45 186.233 -17.7267 186.233 -107.667 -48.5868 -17.726 -48.5877 -84.2701 GPRESSURE: 7499000 90.5841 146.939 -65.2068 252.658 -58.6646 -76.196 -41.0167 -75.1628 -91.5441 PRESSAVG: 7499000 -25.7786 0.861003 -14.3134 0.86099 15.2532 1.19392 -14.3134 1.19389 2.56382 GPRESSAVG: 7499000 -25.8929 0.71626 -14.5246 1.07462 15.5997 0.722848 -14.6958 1.78578 2.38522 TIMING: 7499000 CPU: 19740.2, 0.00256859/step Wall: 19740.2, 0.00256859/step, 1.78446 hours remaining, 209.414062 MB of memory in use. ENERGY: 7499000 593.7117 1784.0162 1702.8096 102.1692 -212421.9233 18251.3356 0.0000 0.0000 34661.8518 -155326.0293 300.6056 -189987.8811 -155229.8447 299.6161 -53.4957 -19.8749 561815.0359 -2.6539 -2.6360 PRESSURE: 7500000 -7.89768 -129.238 147.603 -129.237 -93.0901 74.2158 147.603 74.2156 105.708 GPRESSURE: 7500000 59.1795 -52.2795 214.792 -139.907 -89.8005 13.9131 80.0435 114.827 138.213 PRESSAVG: 7500000 -7.82516 3.41079 15.6 3.41081 -11.786 17.4985 15.6 17.4985 6.47938 GPRESSAVG: 7500000 -8.02474 3.18267 15.7526 3.6113 -12.1171 17.0181 15.5238 17.2974 6.89666 TIMING: 7500000 CPU: 19742.8, 0.00256798/step Wall: 19742.8, 0.00256798/step, 1.78332 hours remaining, 209.414062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7500000 597.0459 1762.4854 1713.2877 90.0467 -212381.3621 18223.4934 0.0000 0.0000 34639.5955 -155355.4075 300.4125 -189995.0030 -155257.9597 299.7715 1.5734 35.8640 563778.2301 -4.3773 -4.4151 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7500000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7500000 WRITING COORDINATES TO RESTART FILE AT STEP 7500000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7500000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 19748.1 LDB: ============== END OF LOAD BALANCING =============== 19748.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19748.1 LDB: ============= START OF LOAD BALANCING ============== 19748.3 LDB: Largest compute 5785 load 0.019217 is 16.1% of average load 0.119558 LDB: Average compute 0.001340 is 1.1% of average load 0.119558 LDB: TIME 19748.3 LOAD: AVG 0.119558 MAX 0.161802 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.152 MB LDB: TIME 19748.3 LOAD: AVG 0.119558 MAX 0.161802 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.223 MB LDB: TIME 19748.3 LOAD: AVG 0.119558 MAX 0.161802 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.223 MB LDB: ============== END OF LOAD BALANCING =============== 19748.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19748.3 PRESSURE: 7501000 -132.28 -107.993 128.873 -107.994 25.1089 136.855 128.874 136.859 -116.613 GPRESSURE: 7501000 -116.338 -91.7137 101.882 -100.574 92.5544 215.364 72.6848 83.1645 -107.103 PRESSAVG: 7501000 26.5501 -1.9031 -13.9543 -1.90312 -16.6442 -17.4242 -13.9542 -17.4242 -16.1838 GPRESSAVG: 7501000 26.3206 -2.06358 -13.8413 -2.17867 -16.5182 -16.8621 -14.0673 -18.128 -16.2249 TIMING: 7501000 CPU: 19746.7, 0.00397537/step Wall: 19746.7, 0.00397537/step, 2.75957 hours remaining, 207.785156 MB of memory in use. ENERGY: 7501000 599.5807 1758.4085 1700.8253 103.0583 -211900.8295 18114.1847 0.0000 0.0000 34357.9631 -155266.8088 297.9701 -189624.7720 -155170.5911 299.4533 -74.5945 -43.6288 562991.4607 -2.0926 -2.1408 PRESSURE: 7502000 -131.522 -143.687 -58.7689 -143.688 -291.891 135.846 -58.7702 135.846 -101.879 GPRESSURE: 7502000 -151.95 -110.001 -12.0289 -130.981 -164.268 183.251 32.4346 143.125 -113.192 PRESSAVG: 7502000 -24.5563 -33.8514 -12.5139 -33.8514 1.16396 6.8911 -12.5139 6.89108 4.75736 GPRESSAVG: 7502000 -24.5509 -34.1786 -12.4577 -33.9369 1.20527 7.08225 -12.5856 7.31142 4.7787 TIMING: 7502000 CPU: 19749.3, 0.00256903/step Wall: 19749.3, 0.00256903/step, 1.78262 hours remaining, 207.785156 MB of memory in use. ENERGY: 7502000 609.2198 1787.5690 1720.8859 100.9822 -211855.9303 18075.3938 0.0000 0.0000 34440.9269 -155120.9528 298.6896 -189561.8796 -155029.0280 299.4158 -175.0972 -143.1366 562937.2877 -6.2117 -6.1890 PRESSURE: 7503000 126.228 93.572 -156.546 93.573 -25.2069 25.9631 -156.548 25.9625 -68.1477 GPRESSURE: 7503000 111.351 134.385 -86.5602 104.505 26.5612 39.1355 -118.101 12.9398 -11.5405 PRESSAVG: 7503000 24.0358 -2.81015 -15.85 -2.81016 25.7995 20.8086 -15.85 20.8086 -54.4844 GPRESSAVG: 7503000 24.2417 -2.50935 -15.9526 -2.95121 25.4617 20.6352 -15.6683 20.8499 -54.5775 TIMING: 7503000 CPU: 19751.9, 0.00257284/step Wall: 19751.9, 0.00257284/step, 1.78455 hours remaining, 207.988281 MB of memory in use. ENERGY: 7503000 588.0771 1701.4114 1704.5519 101.6513 -211937.6257 18084.1871 0.0000 0.0000 34602.4548 -155155.2921 300.0904 -189757.7469 -155055.5431 299.6552 10.9579 42.1239 561378.1515 -1.5497 -1.6247 PRESSURE: 7504000 -172.36 36.0719 64.6321 36.0719 203.984 -21.2747 64.6313 -21.2739 121.841 GPRESSURE: 7504000 -72.3549 16.4927 85.6757 173.718 215.541 -18.7062 -25.1464 -56.9329 104.751 PRESSAVG: 7504000 23.7356 -19.7612 -35.2012 -19.7612 -21.0578 -25.8595 -35.2012 -25.8596 -3.0324 GPRESSAVG: 7504000 23.5272 -19.4942 -35.7389 -19.5966 -20.7174 -25.7342 -35.3382 -25.8713 -3.07005 TIMING: 7504000 CPU: 19754.5, 0.00260556/step Wall: 19754.5, 0.00260556/step, 1.80652 hours remaining, 207.988281 MB of memory in use. ENERGY: 7504000 584.0664 1739.8988 1724.0305 112.7769 -212544.2442 18422.8082 0.0000 0.0000 34530.8042 -155429.8591 299.4690 -189960.6633 -155342.2334 298.8561 51.1550 82.6459 561641.3939 -0.1182 -0.0868 LDB: ============= START OF LOAD BALANCING ============== 19758.4 LDB: ============== END OF LOAD BALANCING =============== 19758.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19758.4 LDB: ============= START OF LOAD BALANCING ============== 19758.7 LDB: Largest compute 5795 load 0.019873 is 16.6% of average load 0.119608 LDB: Average compute 0.001341 is 1.1% of average load 0.119608 LDB: TIME 19758.7 LOAD: AVG 0.119608 MAX 0.165404 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.906 MB LDB: TIME 19758.7 LOAD: AVG 0.119608 MAX 0.165404 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.109 MB LDB: TIME 19758.7 LOAD: AVG 0.119608 MAX 0.165404 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.109 MB LDB: ============== END OF LOAD BALANCING =============== 19758.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19758.7 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7505000 WRITING COORDINATES TO RESTART FILE AT STEP 7505000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7505000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7505000 72.2327 -58.6449 155.927 -58.6458 -18.4211 -37.5075 155.928 -37.5064 -9.67397 GPRESSURE: 7505000 72.1134 -96.3062 91.4559 50.3988 57.086 20.8735 186.789 -109.673 13.3482 PRESSAVG: 7505000 9.7121 -5.60238 18.2934 -5.60238 -46.8465 1.76395 18.2934 1.764 23.2974 GPRESSAVG: 7505000 9.76828 -5.47253 18.4842 -5.85082 -47.1344 1.98104 18.6984 1.41419 23.3484 TIMING: 7505000 CPU: 19757.1, 0.00265234/step Wall: 19757.1, 0.00265234/step, 1.83822 hours remaining, 207.886719 MB of memory in use. ENERGY: 7505000 606.7499 1816.6120 1702.6656 93.9295 -212041.7762 18071.8633 0.0000 0.0000 34616.3190 -155133.6370 300.2107 -189749.9559 -155047.6425 298.9980 14.7125 47.5159 560280.0247 -4.6123 -4.6726 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7505000 PRESSURE: 7506000 338.44 122.309 82.4943 122.31 -108.294 10.4385 82.4955 10.4383 124.951 GPRESSURE: 7506000 314.108 155.206 105.144 130.239 -79.9407 37.6179 110.305 -38.5554 216.322 PRESSAVG: 7506000 7.84299 -2.39721 17.0393 -2.39722 -11.9699 -9.87257 17.0393 -9.8726 -9.0185 GPRESSAVG: 7506000 7.9108 -2.45449 17.2992 -2.57804 -11.9286 -9.9903 17.0745 -9.97558 -9.38069 TIMING: 7506000 CPU: 19759.7, 0.00257885/step Wall: 19759.7, 0.00257885/step, 1.78657 hours remaining, 208.109375 MB of memory in use. ENERGY: 7506000 618.0039 1707.7475 1695.3452 108.3633 -212185.6822 18425.6088 0.0000 0.0000 34672.1076 -154958.5059 300.6945 -189630.6135 -154870.5167 300.1356 118.3655 150.1631 563645.3756 -4.3818 -4.4662 PRESSURE: 7507000 -348.909 -121.291 198.127 -121.291 132.502 69.2337 198.127 69.2325 -113.326 GPRESSURE: 7507000 -272.406 -65.6307 109.535 -118.677 133.551 100.191 184.39 73.9555 -76.997 PRESSAVG: 7507000 -15.7977 3.59422 4.2106 3.5942 5.5384 -26.0262 4.2106 -26.0262 28.1759 GPRESSAVG: 7507000 -15.6545 3.62115 4.11363 3.64263 5.43366 -26.2672 3.87869 -25.5487 28.3135 TIMING: 7507000 CPU: 19762.3, 0.00257158/step Wall: 19762.3, 0.00257158/step, 1.78082 hours remaining, 208.109375 MB of memory in use. ENERGY: 7507000 609.5686 1832.1436 1714.7477 98.9902 -211969.0848 17980.1748 0.0000 0.0000 34784.2833 -154949.1768 301.6673 -189733.4600 -154855.5728 300.2023 -109.9108 -71.9507 561922.3389 5.9722 6.0309 PRESSURE: 7508000 -56.1282 -117.479 25.8031 -117.479 37.6612 37.7977 25.8036 37.7979 36.4112 GPRESSURE: 7508000 44.9457 -90.4345 109.579 -108.445 39.0672 38.3285 -65.6411 42.5465 37.8238 PRESSAVG: 7508000 -12.5039 -18.0971 14.0886 -18.0972 -17.0878 -17.9363 14.0887 -17.9362 15.8452 GPRESSAVG: 7508000 -12.4104 -18.1009 14.0142 -17.6365 -17.0594 -17.6347 14.1479 -17.9321 15.7764 TIMING: 7508000 CPU: 19764.8, 0.00256842/step Wall: 19764.8, 0.00256842/step, 1.77792 hours remaining, 208.109375 MB of memory in use. ENERGY: 7508000 600.9069 1805.1224 1705.5350 102.0367 -212179.3715 18280.6202 0.0000 0.0000 34641.1817 -155043.9686 300.4263 -189685.1503 -154952.2503 300.5747 5.9814 40.6122 562380.6222 -4.5822 -4.5644 LDB: ============= START OF LOAD BALANCING ============== 19768.8 LDB: ============== END OF LOAD BALANCING =============== 19768.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19768.8 LDB: ============= START OF LOAD BALANCING ============== 19769 LDB: Largest compute 5795 load 0.019546 is 16.3% of average load 0.119683 LDB: Average compute 0.001337 is 1.1% of average load 0.119683 LDB: TIME 19769 LOAD: AVG 0.119683 MAX 0.164116 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.34 MB LDB: TIME 19769 LOAD: AVG 0.119683 MAX 0.164116 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.406 MB LDB: TIME 19769 LOAD: AVG 0.119683 MAX 0.164116 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.406 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19769 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19769 PRESSURE: 7509000 -65.6197 -36.4146 -148.607 -36.4151 334.554 99.3249 -148.608 99.3244 -73.4927 GPRESSURE: 7509000 -36.6268 -17.2092 -159.612 -40.2563 301.408 94.4224 -122.111 112.747 25.001 PRESSAVG: 7509000 25.4417 26.8346 -39.7669 26.8346 -20.208 11.1237 -39.7669 11.1237 5.85027 GPRESSAVG: 7509000 25.2558 26.8066 -40.3248 26.1122 -20.1047 10.5416 -39.2823 11.6301 5.8318 TIMING: 7509000 CPU: 19767.4, 0.00258789/step Wall: 19767.4, 0.00258789/step, 1.79067 hours remaining, 209.097656 MB of memory in use. ENERGY: 7509000 622.8153 1790.8004 1713.6116 102.4308 -212402.9019 18512.7537 0.0000 0.0000 34634.5056 -155025.9846 300.3684 -189660.4901 -154938.6907 300.1474 65.1472 96.5941 561654.8730 3.6947 3.6609 PRESSURE: 7510000 112.074 3.89908 -38.6377 3.89726 96.3577 216.516 -38.6374 216.516 68.4201 GPRESSURE: 7510000 129.197 0.919228 -67.0942 -17.4157 75.2845 152 -50.0185 239.593 172.293 PRESSAVG: 7510000 -44.1809 -8.72986 -7.15826 -8.7299 9.94133 -13.1765 -7.15826 -13.1765 29.5696 GPRESSAVG: 7510000 -44.0071 -8.68323 -6.90042 -8.476 9.56166 -13.2013 -6.86292 -13.7501 29.6749 TIMING: 7510000 CPU: 19770, 0.00256304/step Wall: 19770, 0.00256304/step, 1.77277 hours remaining, 209.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7510000 613.4610 1762.0484 1725.6354 100.7302 -212703.6000 18660.1438 0.0000 0.0000 34835.2943 -155006.2868 302.1097 -189841.5811 -154918.5893 300.5491 92.2841 125.5916 562548.4818 -1.5567 -1.5902 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7510000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7510000 WRITING COORDINATES TO RESTART FILE AT STEP 7510000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7510000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7511000 35.0798 85.9338 -5.81266 85.9336 -220.594 -107.815 -5.81251 -107.816 30.7088 GPRESSURE: 7511000 86.0661 78.3728 47.6694 77.2375 -152.846 -92.0562 -30.9803 -76.0046 19.4022 PRESSAVG: 7511000 -1.03847 -35.859 4.5323 -35.859 -4.60885 19.8891 4.53228 19.8891 3.0821 GPRESSAVG: 7511000 -1.21268 -35.685 4.96776 -36.1068 -4.45348 19.949 3.46156 20.4474 3.19812 TIMING: 7511000 CPU: 19772.6, 0.00264896/step Wall: 19772.6, 0.00264896/step, 1.83146 hours remaining, 209.097656 MB of memory in use. ENERGY: 7511000 615.0798 1848.2069 1709.2799 100.8849 -212321.1697 18344.2169 0.0000 0.0000 34311.0188 -155392.4825 297.5629 -189703.5013 -155299.9477 299.9008 -51.6018 -15.7927 563690.3475 -0.8551 -0.8227 PRESSURE: 7512000 -121.86 -3.2337 153.691 -3.23312 -224.001 -149.225 153.691 -149.226 -1.04869 GPRESSURE: 7512000 -139.084 -11.8595 127.262 -99.545 -189.844 -158.89 111.927 -92.2734 83.8595 PRESSAVG: 7512000 -17.6245 18.9793 21.3944 18.9793 28.6477 -27.5471 21.3944 -27.5471 -18.4072 GPRESSAVG: 7512000 -17.5146 18.7265 21.8003 18.9414 28.7891 -27.3327 21.5198 -28.1219 -18.5767 TIMING: 7512000 CPU: 19775.2, 0.00257254/step Wall: 19775.2, 0.00257254/step, 1.77791 hours remaining, 209.097656 MB of memory in use. ENERGY: 7512000 606.5125 1794.1207 1717.6819 117.4953 -212204.9083 18090.5339 0.0000 0.0000 34570.1428 -155308.4212 299.8102 -189878.5640 -155216.4770 299.5994 -115.6366 -81.6893 562323.0267 -2.4614 -2.4341 LDB: ============= START OF LOAD BALANCING ============== 19779.1 LDB: ============== END OF LOAD BALANCING =============== 19779.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19779.1 LDB: ============= START OF LOAD BALANCING ============== 19779.4 LDB: Largest compute 5795 load 0.019804 is 16.6% of average load 0.119659 LDB: Average compute 0.001339 is 1.1% of average load 0.119659 LDB: TIME 19779.4 LOAD: AVG 0.119659 MAX 0.162545 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.359 MB LDB: TIME 19779.4 LOAD: AVG 0.119659 MAX 0.162545 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.359 MB LDB: TIME 19779.4 LOAD: AVG 0.119659 MAX 0.162545 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.359 MB LDB: ============== END OF LOAD BALANCING =============== 19779.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19779.4 PRESSURE: 7513000 -154.261 -80.4048 -64.2994 -80.4055 -163.608 -74.4245 -64.2979 -74.4243 68.8727 GPRESSURE: 7513000 -75.1855 -99.0078 -54.049 -103.968 -126.825 -30.1489 -18.9774 -43.7366 50.2623 PRESSAVG: 7513000 14.303 22.9286 14.9305 22.9286 19.6549 3.37794 14.9306 3.37796 -39.2588 GPRESSAVG: 7513000 14.5175 22.7559 14.0541 23.4901 19.4145 3.28018 15.2773 3.59942 -39.159 TIMING: 7513000 CPU: 19777.8, 0.00258475/step Wall: 19777.8, 0.00258475/step, 1.78563 hours remaining, 209.621094 MB of memory in use. ENERGY: 7513000 598.9926 1816.6299 1709.1832 110.3184 -212352.6773 18065.7958 0.0000 0.0000 34644.2290 -155407.5284 300.4527 -190051.7574 -155314.6864 299.3609 -82.9986 -50.5829 560177.5915 -1.7670 -1.7424 PRESSURE: 7514000 -247.166 113.213 -70.6363 113.213 -155.178 -138.332 -70.6369 -138.331 -113.818 GPRESSURE: 7514000 -189.073 178.001 -67.6448 14.176 -127.555 -141.872 -25.0895 -101.455 -86.205 PRESSAVG: 7514000 -11.2885 -5.51853 -27.2 -5.51854 -7.92706 27.1326 -27.2 27.1326 3.03345 GPRESSAVG: 7514000 -11.1154 -5.31117 -27.19 -5.81794 -7.78956 27.3687 -27.1742 26.7407 3.01306 TIMING: 7514000 CPU: 19780.4, 0.00257195/step Wall: 19780.4, 0.00257195/step, 1.77607 hours remaining, 209.691406 MB of memory in use. ENERGY: 7514000 624.2643 1768.6849 1680.7199 104.4603 -211863.2910 17907.0718 0.0000 0.0000 34412.8963 -155365.1935 298.4465 -189778.0898 -155272.1398 299.6087 -172.0539 -134.2776 561640.8939 -5.3940 -5.2973 PRESSURE: 7515000 -80.1958 41.2204 92.4191 41.2207 -179.695 -16.8773 92.4191 -16.8779 -84.6453 GPRESSURE: 7515000 -74.2127 145.953 71.0842 -50.0689 -141.046 75.7814 90.0344 -51.9583 -26.4895 PRESSAVG: 7515000 -23.7521 -10.1482 -18.9038 -10.1482 19.9686 12.2913 -18.9038 12.2913 -3.85369 GPRESSAVG: 7515000 -24.0637 -9.66226 -18.47 -10.1333 20.1083 12.237 -18.8933 12.7919 -3.71481 TIMING: 7515000 CPU: 19782.9, 0.00257129/step Wall: 19782.9, 0.00257129/step, 1.7749 hours remaining, 209.691406 MB of memory in use. ENERGY: 7515000 566.2644 1792.8485 1694.5730 103.3289 -212245.6753 18167.9262 0.0000 0.0000 34397.4908 -155523.2435 298.3129 -189920.7343 -155435.4832 299.0626 -114.8455 -80.5826 562998.3752 -2.5457 -2.5567 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7515000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7515000 WRITING COORDINATES TO RESTART FILE AT STEP 7515000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7515000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7516000 19.123 16.2572 -102.062 16.2567 -57.6504 -14.2846 -102.063 -14.2842 3.30258 GPRESSURE: 7516000 53.9008 -18.7736 -117.68 29.5999 23.124 -53.1937 -121.758 41.0894 -9.48955 PRESSAVG: 7516000 -15.8446 -0.610749 -19.5444 -0.610776 37.5553 -22.5535 -19.5444 -22.5534 -3.69419 GPRESSAVG: 7516000 -15.8404 -0.725376 -20.2278 -0.546947 37.2228 -22.5757 -19.3138 -22.4011 -3.28385 TIMING: 7516000 CPU: 19785.5, 0.00259466/step Wall: 19785.5, 0.00259466/step, 1.79031 hours remaining, 209.691406 MB of memory in use. ENERGY: 7516000 618.4475 1796.1505 1682.8975 107.7954 -212541.7418 18391.0254 0.0000 0.0000 34629.3827 -155316.0427 300.3240 -189945.4255 -155225.5782 298.6110 -11.7416 22.5117 561077.0772 6.0055 6.0329 LDB: ============= START OF LOAD BALANCING ============== 19789.5 LDB: ============== END OF LOAD BALANCING =============== 19789.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19789.5 LDB: ============= START OF LOAD BALANCING ============== 19789.7 LDB: Largest compute 5795 load 0.020454 is 17.1% of average load 0.119582 LDB: Average compute 0.001342 is 1.1% of average load 0.119582 LDB: TIME 19789.7 LOAD: AVG 0.119582 MAX 0.163751 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.84 MB LDB: TIME 19789.7 LOAD: AVG 0.119582 MAX 0.163751 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.043 MB LDB: TIME 19789.7 LOAD: AVG 0.119582 MAX 0.163751 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.043 MB LDB: ============== END OF LOAD BALANCING =============== 19789.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19789.7 PRESSURE: 7517000 -183.092 -81.8719 -69.8278 -81.8719 -201.133 203.151 -69.827 203.152 -73.4002 GPRESSURE: 7517000 -128.886 -65.559 -32.2973 -117.397 -225.561 148.269 -56.712 159.121 -14.0019 PRESSAVG: 7517000 6.96353 8.87938 30.1539 8.87939 -16.2599 -13.3764 30.1539 -13.3764 17.1042 GPRESSAVG: 7517000 7.20875 8.63543 30.1923 9.3262 -16.2248 -13.7319 30.1554 -13.748 16.8783 TIMING: 7517000 CPU: 19788.1, 0.00258416/step Wall: 19788.1, 0.00258416/step, 1.78236 hours remaining, 208.328125 MB of memory in use. ENERGY: 7517000 603.9334 1817.8913 1717.0730 99.0519 -212319.6507 18213.3386 0.0000 0.0000 34622.0671 -155246.2953 300.2605 -189868.3624 -155156.0848 299.8208 -152.5418 -122.8163 563276.7190 2.6026 2.6207 PRESSURE: 7518000 -132.208 -6.74178 133.742 -6.74038 -116.597 60.4224 133.743 60.4211 -48.1068 GPRESSURE: 7518000 -58.6962 -57.1521 132.857 -2.57374 -87.8765 -73.2424 63.2616 148.982 -57.5556 PRESSAVG: 7518000 -5.18137 8.95417 1.66522 8.9542 -0.271475 3.98298 1.66521 3.98296 -12.7688 GPRESSAVG: 7518000 -5.18365 8.99952 1.94179 8.95824 -0.176657 4.47547 1.68919 3.39929 -12.9134 TIMING: 7518000 CPU: 19790.7, 0.00257089/step Wall: 19790.7, 0.00257089/step, 1.77248 hours remaining, 208.457031 MB of memory in use. ENERGY: 7518000 619.9563 1766.3892 1719.1399 106.3077 -212208.4740 18179.1346 0.0000 0.0000 34605.5043 -155212.0421 300.1169 -189817.5463 -155125.7857 299.9385 -98.9705 -68.0428 561809.5255 -6.0739 -6.0912 PRESSURE: 7519000 69.4322 168.107 -77.5877 168.107 -176.071 -44.4092 -77.587 -44.4104 -24.6896 GPRESSURE: 7519000 80.009 180.917 -43.236 126.529 -120.395 -127.635 -152.191 66.9664 12.9202 PRESSAVG: 7519000 -29.7267 20.0765 -5.55414 20.0765 18.133 8.54113 -5.55416 8.54121 8.4567 GPRESSAVG: 7519000 -29.8261 19.9517 -5.55698 19.7688 17.9403 8.53869 -5.6186 8.9287 8.40057 TIMING: 7519000 CPU: 19793.3, 0.00256844/step Wall: 19793.3, 0.00256844/step, 1.77009 hours remaining, 208.660156 MB of memory in use. ENERGY: 7519000 571.3616 1773.6900 1743.2611 107.5802 -212464.9895 18158.5337 0.0000 0.0000 34623.2900 -155487.2728 300.2711 -190110.5628 -155389.6359 299.5615 -43.7760 -9.1551 559790.3176 -1.0457 -1.1617 PRESSURE: 7520000 207.31 -102.415 -141.326 -102.415 73.7083 -105.162 -141.325 -105.161 -62.212 GPRESSURE: 7520000 244.615 -111.558 -97.7849 -86.2985 98.9406 -39.0777 -204.131 -74.6418 -30.0513 PRESSAVG: 7520000 16.4715 -18.4109 8.17131 -18.4109 -3.21246 -13.2566 8.17132 -13.2567 -19.3732 GPRESSAVG: 7520000 16.3581 -17.9566 7.86925 -18.3413 -3.12296 -13.3971 8.26235 -12.8682 -19.3319 TIMING: 7520000 CPU: 19795.8, 0.00257235/step Wall: 19795.8, 0.00257235/step, 1.77206 hours remaining, 208.660156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7520000 614.0717 1811.1352 1682.0133 89.7115 -212786.0525 18610.3324 0.0000 0.0000 34439.8703 -155538.9180 298.6804 -189978.7883 -155437.8325 298.8978 72.9354 104.5015 562376.0316 -2.0380 -2.0323 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7520000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7520000 WRITING COORDINATES TO RESTART FILE AT STEP 7520000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7520000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 19799.8 LDB: ============== END OF LOAD BALANCING =============== 19799.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19799.8 LDB: ============= START OF LOAD BALANCING ============== 19800.1 LDB: Largest compute 5795 load 0.019194 is 16.0% of average load 0.119666 LDB: Average compute 0.001338 is 1.1% of average load 0.119666 LDB: TIME 19800.1 LOAD: AVG 0.119666 MAX 0.16317 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.289 MB LDB: TIME 19800.1 LOAD: AVG 0.119666 MAX 0.16317 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.492 MB LDB: TIME 19800.1 LOAD: AVG 0.119666 MAX 0.16317 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.492 MB LDB: ============== END OF LOAD BALANCING =============== 19800.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19800.1 PRESSURE: 7521000 12.0034 126.583 -5.1953 126.584 12.9469 106.779 -5.19586 106.78 75.3449 GPRESSURE: 7521000 54.479 166.566 -81.5087 77.9002 63.7806 130.056 -4.14375 68.26 97.3521 PRESSAVG: 7521000 13.1228 -49.7445 12.1393 -49.7445 -15.5595 -2.14366 12.1393 -2.1437 -4.67527 GPRESSAVG: 7521000 13.0311 -49.917 11.9171 -49.7639 -15.8434 -2.01913 12.1024 -2.23497 -4.64037 TIMING: 7521000 CPU: 19798.5, 0.00267791/step Wall: 19798.5, 0.00267791/step, 1.84404 hours remaining, 207.625000 MB of memory in use. ENERGY: 7521000 587.5362 1837.1653 1719.6177 98.5107 -212451.1361 18377.1588 0.0000 0.0000 34550.9941 -155280.1533 299.6441 -189831.1474 -155187.5057 298.9972 33.4317 71.8706 563090.1858 -2.3706 -2.4842 PRESSURE: 7522000 273.569 -132.452 124.442 -132.452 232.63 87.3264 124.441 87.3264 -59.1032 GPRESSURE: 7522000 281.801 -168.052 127.921 -113.79 304.889 28.2453 123.268 163.702 -38.2099 PRESSAVG: 7522000 8.33805 -1.82398 -17.4226 -1.82398 -23.6585 10.0477 -17.4226 10.0477 10.5979 GPRESSAVG: 7522000 8.44701 -1.9132 -17.2489 -1.70268 -23.7621 9.83454 -17.4958 10.1249 10.8164 TIMING: 7522000 CPU: 19801.1, 0.00256608/step Wall: 19801.1, 0.00256608/step, 1.76632 hours remaining, 207.828125 MB of memory in use. ENERGY: 7522000 586.0112 1731.3916 1722.7467 96.1710 -212873.3547 18703.2203 0.0000 0.0000 34862.3008 -155171.5132 302.3440 -190033.8140 -155074.2299 299.7691 149.0320 182.8265 561452.4965 -1.5742 -1.4996 PRESSURE: 7523000 22.2925 96.7383 76.4683 96.739 130.528 -44.0327 76.4677 -44.0328 97.2699 GPRESSURE: 7523000 91.7658 49.4922 54.0052 67.1573 135.993 38.1556 135.727 -84.3641 118.403 PRESSAVG: 7523000 -22.5591 9.85318 -5.74255 9.85316 17.5453 15.0268 -5.74255 15.0268 26.9962 GPRESSAVG: 7523000 -22.6697 9.70706 -5.52162 9.7958 17.8011 15.4851 -5.59623 15.0226 26.725 TIMING: 7523000 CPU: 19803.6, 0.00256356/step Wall: 19803.6, 0.00256356/step, 1.76387 hours remaining, 207.847656 MB of memory in use. ENERGY: 7523000 664.9255 1781.2789 1691.2725 115.0379 -212293.9242 18322.9365 0.0000 0.0000 34455.8564 -155262.6165 298.8191 -189718.4729 -155172.2994 299.6818 83.3635 115.3872 560003.5553 7.3275 7.2855 PRESSURE: 7524000 -13.7666 64.8773 30.694 64.8777 120.149 103.118 30.6939 103.12 -53.9418 GPRESSURE: 7524000 -29.2062 20.7586 13.5863 -5.33426 123.217 75.4783 50.505 97.7732 57.7016 PRESSAVG: 7524000 25.235 18.3627 11.6885 18.3626 -31.8312 7.18667 11.6885 7.18672 12.4872 GPRESSAVG: 7524000 25.2168 18.571 11.8111 18.2062 -32.1161 7.24919 11.4632 6.73943 12.72 TIMING: 7524000 CPU: 19806.2, 0.00257395/step Wall: 19806.2, 0.00257395/step, 1.77031 hours remaining, 207.847656 MB of memory in use. ENERGY: 7524000 601.1834 1759.1497 1727.8931 94.9939 -212417.2523 18283.4644 0.0000 0.0000 34590.6830 -155359.8849 299.9883 -189950.5679 -155265.6188 299.4764 17.4801 50.5709 561101.9698 1.9637 1.9402 LDB: ============= START OF LOAD BALANCING ============== 19810.1 LDB: ============== END OF LOAD BALANCING =============== 19810.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19810.1 LDB: ============= START OF LOAD BALANCING ============== 19810.4 LDB: Largest compute 5795 load 0.021133 is 17.7% of average load 0.119679 LDB: Average compute 0.001337 is 1.1% of average load 0.119679 LDB: TIME 19810.4 LOAD: AVG 0.119679 MAX 0.165883 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.777 MB LDB: TIME 19810.4 LOAD: AVG 0.119679 MAX 0.165883 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.777 MB LDB: TIME 19810.4 LOAD: AVG 0.119679 MAX 0.165883 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.777 MB LDB: ============== END OF LOAD BALANCING =============== 19810.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19810.4 PRESSURE: 7525000 161.622 25.2224 -61.6288 25.2222 -190.551 -50.4564 -61.6284 -50.4574 -123.177 GPRESSURE: 7525000 162.082 -7.57202 -59.7812 66.663 -154.622 -68.2618 -77.5438 -111.346 -79.0522 PRESSAVG: 7525000 23.1992 14.2283 -21.7161 14.2283 -4.65446 15.2925 -21.7161 15.2925 -5.0502 GPRESSAVG: 7525000 23.1887 13.678 -21.6552 14.9484 -4.51015 15.1184 -21.8187 15.6117 -5.14932 TIMING: 7525000 CPU: 19808.8, 0.00258523/step Wall: 19808.8, 0.00258523/step, 1.77735 hours remaining, 207.085938 MB of memory in use. ENERGY: 7525000 611.0035 1769.4325 1697.4451 98.9673 -212330.5865 18132.0688 0.0000 0.0000 34510.4846 -155511.1848 299.2928 -190021.6694 -155418.4660 299.1448 -50.7022 -23.8641 561472.4915 4.4982 4.5098 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7525000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7525000 WRITING COORDINATES TO RESTART FILE AT STEP 7525000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7525000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7526000 -88.8971 42.7682 84.0553 42.7684 -276.057 -233.356 84.0555 -233.359 -301.476 GPRESSURE: 7526000 -36.2983 15.2076 -10.0715 14.3656 -267.235 -146.352 18.7049 -205.381 -261.101 PRESSAVG: 7526000 16.5853 24.347 7.72065 24.347 -11.405 -15.1919 7.72067 -15.1919 -3.59923 GPRESSAVG: 7526000 16.5945 24.2361 7.45494 23.9083 -11.5666 -14.4871 7.5981 -15.4363 -3.20958 TIMING: 7526000 CPU: 19811.4, 0.00263894/step Wall: 19811.4, 0.00263894/step, 1.81354 hours remaining, 207.289062 MB of memory in use. ENERGY: 7526000 606.5857 1754.3366 1706.1765 109.4540 -211948.4183 17856.4203 0.0000 0.0000 34232.8313 -155682.6140 296.8849 -189915.4452 -155585.3344 298.5180 -222.1435 -188.2113 561309.1668 0.5270 0.6061 PRESSURE: 7527000 106.133 -72.0324 25.8836 -72.0323 -4.04071 -68.9954 25.8838 -68.9956 -149.335 GPRESSURE: 7527000 130.5 -56.6258 38.2167 -60.3286 58.1296 -64.1363 43.123 -87.8003 -143.52 PRESSAVG: 7527000 55.9209 -19.0195 -15.1674 -19.0195 -17.4545 8.08473 -15.1674 8.08475 -13.9572 GPRESSAVG: 7527000 55.7424 -18.8883 -15.1841 -19.1678 -17.2286 7.13296 -15.168 8.41867 -14.065 TIMING: 7527000 CPU: 19814, 0.00256978/step Wall: 19814, 0.00256978/step, 1.7653 hours remaining, 207.289062 MB of memory in use. ENERGY: 7527000 572.7085 1758.4615 1686.0163 97.7710 -212533.7630 18300.0686 0.0000 0.0000 34377.0525 -155741.6846 298.1356 -190118.7370 -155647.1176 298.3434 -15.7476 15.0363 561286.3964 8.1697 8.1496 PRESSURE: 7528000 217.511 -10.496 -62.5576 -10.4948 -46.7919 -97.0326 -62.5588 -97.0329 201.347 GPRESSURE: 7528000 202.813 65.026 -53.7942 -3.96128 28.4423 -84.9381 -56.3132 4.18154 235.341 PRESSAVG: 7528000 17.9051 11.0449 -12.8493 11.0449 6.57176 -13.2102 -12.8493 -13.2102 3.5206 GPRESSAVG: 7528000 17.9574 11.0043 -12.3896 10.9952 6.49627 -12.7707 -13.0605 -13.1284 3.73387 TIMING: 7528000 CPU: 19816.6, 0.00256684/step Wall: 19816.6, 0.00256684/step, 1.76256 hours remaining, 207.289062 MB of memory in use. ENERGY: 7528000 577.8239 1783.3419 1702.1199 94.3819 -212761.8748 18361.1411 0.0000 0.0000 34723.7692 -155519.2968 301.1425 -190243.0660 -155424.4614 298.3684 124.0218 155.5321 561917.8472 9.3325 9.3959 LDB: ============= START OF LOAD BALANCING ============== 19820.5 LDB: ============== END OF LOAD BALANCING =============== 19820.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19820.5 LDB: ============= START OF LOAD BALANCING ============== 19820.8 LDB: Largest compute 5795 load 0.020114 is 16.8% of average load 0.119678 LDB: Average compute 0.001339 is 1.1% of average load 0.119678 LDB: TIME 19820.8 LOAD: AVG 0.119678 MAX 0.167263 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.348 MB LDB: TIME 19820.8 LOAD: AVG 0.119678 MAX 0.167263 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.422 MB LDB: TIME 19820.8 LOAD: AVG 0.119678 MAX 0.167263 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.422 MB LDB: ============== END OF LOAD BALANCING =============== 19820.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19820.8 PRESSURE: 7529000 10.3109 255.664 -55.3534 255.663 21.9102 26.6717 -55.3521 26.673 -75.7375 GPRESSURE: 7529000 27.4653 276.956 -96.1998 258.851 59.4592 -33.5156 -32.3168 111.372 -46.495 PRESSAVG: 7529000 -7.83325 -18.5451 -41.6745 -18.5452 28.689 29.6427 -41.6744 29.6427 -6.97583 GPRESSAVG: 7529000 -7.49221 -18.3663 -41.4478 -18.5603 28.56 29.1558 -41.429 29.3632 -7.3315 TIMING: 7529000 CPU: 19819.2, 0.00259133/step Wall: 19819.2, 0.00259133/step, 1.77866 hours remaining, 207.066406 MB of memory in use. ENERGY: 7529000 592.6489 1769.4210 1669.0605 101.4562 -212293.0878 18196.7244 0.0000 0.0000 34558.3685 -155405.4081 299.7081 -189963.7767 -155311.9100 299.2257 -14.5055 13.4765 560784.5618 4.6266 4.5788 PRESSURE: 7530000 246.238 -18.6359 -152.166 -18.6353 -28.519 -155.61 -152.166 -155.609 -7.36275 GPRESSURE: 7530000 277.019 -71.7628 -149.264 -85.0902 -45.3988 -144.097 -119.839 -162.604 75.3743 PRESSAVG: 7530000 -17.255 -0.0163847 -44.755 -0.0163865 -14.6584 10.3268 -44.755 10.3268 26.4567 GPRESSAVG: 7530000 -17.4417 -0.0604439 -45.3372 0.212787 -14.4032 10.7571 -44.7255 10.2945 26.4447 TIMING: 7530000 CPU: 19821.8, 0.00258117/step Wall: 19821.8, 0.00258117/step, 1.77097 hours remaining, 207.066406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7530000 630.8546 1767.8814 1683.9547 99.5286 -212742.7414 18539.4210 0.0000 0.0000 34523.0264 -155498.0749 299.4016 -190021.1012 -155408.9290 298.3585 70.1186 102.3315 563218.0057 -1.8189 -1.8001 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7530000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7530000 WRITING COORDINATES TO RESTART FILE AT STEP 7530000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7530000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7531000 -355.557 -37.2131 -64.7393 -37.2122 -84.8072 -31.6049 -64.7397 -31.6045 -146.647 GPRESSURE: 7531000 -297.414 -73.5695 -51.4548 -118.588 -60.1454 -12.6894 -25.7815 -30.2179 -140.775 PRESSAVG: 7531000 -31.1686 28.772 -29.0021 28.772 35.0441 -23.7937 -29.0021 -23.7938 2.48267 GPRESSAVG: 7531000 -31.3414 28.6803 -29.1866 28.4221 35.2008 -23.8288 -28.8619 -23.6563 2.58533 TIMING: 7531000 CPU: 19824.3, 0.00258866/step Wall: 19824.3, 0.00258866/step, 1.77539 hours remaining, 207.066406 MB of memory in use. ENERGY: 7531000 632.3009 1754.6184 1687.1572 95.0778 -212068.0121 18015.0730 0.0000 0.0000 34590.2042 -155293.5805 299.9842 -189883.7847 -155202.2863 298.6816 -195.6705 -166.1115 562140.6755 2.1194 2.1482 PRESSURE: 7532000 -101.782 63.2705 -0.313703 63.2715 -421.861 15.4404 -0.312941 15.441 214.414 GPRESSURE: 7532000 -59.7648 26.1825 -36.2208 80.7763 -399.826 38.0412 62.4569 45.2241 248.509 PRESSAVG: 7532000 -4.07623 -9.20691 -31.7035 -9.20689 -3.92245 14.4293 -31.7035 14.4293 24.382 GPRESSAVG: 7532000 -4.07937 -9.41186 -31.9618 -8.85596 -3.94545 14.3355 -31.9903 14.5214 24.2584 TIMING: 7532000 CPU: 19826.9, 0.00260069/step Wall: 19826.9, 0.00260069/step, 1.78291 hours remaining, 207.066406 MB of memory in use. ENERGY: 7532000 590.3963 1772.9353 1671.5622 107.3620 -212154.9641 18175.8978 0.0000 0.0000 34529.4602 -155307.3502 299.4574 -189836.8105 -155208.9761 299.5445 -103.0765 -70.3605 562937.6975 5.4611 5.4112 LDB: ============= START OF LOAD BALANCING ============== 19830.9 LDB: ============== END OF LOAD BALANCING =============== 19830.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19830.9 LDB: ============= START OF LOAD BALANCING ============== 19831.1 LDB: Largest compute 5795 load 0.020615 is 17.2% of average load 0.119624 LDB: Average compute 0.001342 is 1.1% of average load 0.119624 LDB: TIME 19831.1 LOAD: AVG 0.119624 MAX 0.167242 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.852 MB LDB: TIME 19831.1 LOAD: AVG 0.119624 MAX 0.167242 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.871 MB LDB: TIME 19831.1 LOAD: AVG 0.119624 MAX 0.167242 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.871 MB LDB: ============== END OF LOAD BALANCING =============== 19831.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19831.1 PRESSURE: 7533000 -232.785 -78.2916 -47.943 -78.2903 -87.5285 -24.4951 -47.9433 -24.4944 -119.997 GPRESSURE: 7533000 -198.182 -30.5776 -47.2027 -94.6049 -93.4823 -26.1574 -72.4533 -39.1415 -43.1676 PRESSAVG: 7533000 1.11733 15.3054 2.48068 15.3054 -16.7651 -2.67997 2.48069 -2.67998 21.8752 GPRESSAVG: 7533000 1.07882 15.7353 3.12984 14.8534 -16.8277 -3.05487 2.86954 -2.72658 21.7422 TIMING: 7533000 CPU: 19829.5, 0.00259795/step Wall: 19829.5, 0.00259795/step, 1.78031 hours remaining, 207.285156 MB of memory in use. ENERGY: 7533000 614.2839 1757.3111 1693.7900 110.4451 -211906.7679 18105.3047 0.0000 0.0000 34418.4638 -155207.1693 298.4948 -189625.6331 -155110.7780 299.5383 -146.7701 -111.6108 562991.4019 2.0758 1.9978 PRESSURE: 7534000 187.351 -118.13 34.4136 -118.131 126.131 44.2336 34.4129 44.2344 177.159 GPRESSURE: 7534000 149.031 -185.885 60.2583 -42.0406 238.095 -30.4524 111.182 -3.77893 199.072 PRESSAVG: 7534000 -14.4915 -25.0817 -23.6274 -25.0817 32.2856 14.3337 -23.6274 14.3336 -20.3583 GPRESSAVG: 7534000 -14.5078 -25.4391 -23.6059 -24.8489 32.0579 14.442 -23.9439 14.2673 -20.1739 TIMING: 7534000 CPU: 19832.1, 0.00257368/step Wall: 19832.1, 0.00257368/step, 1.76297 hours remaining, 207.488281 MB of memory in use. ENERGY: 7534000 571.6407 1801.2753 1689.7426 95.8205 -212834.2675 18609.5099 0.0000 0.0000 34643.6677 -155422.6108 300.4479 -190066.2785 -155333.3576 299.8420 163.5468 195.3994 561398.9867 -0.8547 -0.8746 PRESSURE: 7535000 -273.315 -108.492 -66.995 -108.491 28.8791 37.3189 -66.9959 37.3177 -367.334 GPRESSURE: 7535000 -234.91 -78.9058 -44.8878 -184.453 23.8135 17.0374 -87.7701 -6.59625 -309.669 PRESSAVG: 7535000 10.8953 -13.4729 -3.09974 -13.4729 14.4857 -20.5783 -3.09977 -20.5782 -7.50497 GPRESSAVG: 7535000 10.5807 -13.3939 -3.34846 -13.4405 14.7349 -20.5571 -2.78286 -20.6023 -7.42487 TIMING: 7535000 CPU: 19834.7, 0.00257225/step Wall: 19834.7, 0.00257225/step, 1.76128 hours remaining, 207.488281 MB of memory in use. ENERGY: 7535000 578.9875 1812.9242 1708.6720 100.3482 -212050.1622 17989.9243 0.0000 0.0000 34494.2037 -155365.1022 299.1516 -189859.3059 -155271.8031 298.6469 -203.9233 -173.5887 563565.6453 5.9587 5.9636 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7535000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7535000 WRITING COORDINATES TO RESTART FILE AT STEP 7535000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7535000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7536000 -150.991 83.3019 -62.8981 83.3028 -328.797 25.5869 -62.8991 25.5874 173.06 GPRESSURE: 7536000 -147.267 85.4014 -43.9327 121.185 -213.773 16.3341 -20.386 81.9047 145.92 PRESSAVG: 7536000 6.55382 -8.29743 -0.138181 -8.29743 35.9671 -44.8773 -0.138204 -44.8773 -39.5499 GPRESSAVG: 7536000 6.72366 -8.37258 0.150224 -8.32658 35.7704 -44.7738 -0.381535 -45.0135 -39.4466 TIMING: 7536000 CPU: 19837.3, 0.00263763/step Wall: 19837.3, 0.00263763/step, 1.80531 hours remaining, 207.488281 MB of memory in use. ENERGY: 7536000 620.5092 1812.9384 1675.4199 90.5785 -212364.3288 18267.5875 0.0000 0.0000 34371.9842 -155525.3111 298.0917 -189897.2954 -155436.1575 299.4375 -102.2430 -71.7066 562926.6218 0.9903 1.0158 LDB: ============= START OF LOAD BALANCING ============== 19841.3 LDB: ============== END OF LOAD BALANCING =============== 19841.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19841.3 LDB: ============= START OF LOAD BALANCING ============== 19841.5 LDB: Largest compute 5795 load 0.022183 is 18.5% of average load 0.119730 LDB: Average compute 0.001340 is 1.1% of average load 0.119730 LDB: TIME 19841.5 LOAD: AVG 0.11973 MAX 0.162553 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 210.582 MB LDB: TIME 19841.5 LOAD: AVG 0.11973 MAX 0.162553 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.828 MB LDB: TIME 19841.5 LOAD: AVG 0.11973 MAX 0.162553 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.828 MB LDB: ============== END OF LOAD BALANCING =============== 19841.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19841.5 PRESSURE: 7537000 15.3407 -3.91426 -143.03 -3.91442 -138.292 76.0748 -143.03 76.0754 16.0917 GPRESSURE: 7537000 78.6192 -33.043 -206.201 39.0736 -101.75 -30.5284 -50.2465 83.4036 13.1431 PRESSAVG: 7537000 -19.0408 -5.78251 -25.5058 -5.78252 27.7891 11.2546 -25.5058 11.2547 5.21507 GPRESSAVG: 7537000 -18.811 -5.91053 -25.6491 -5.76766 27.66 10.7942 -25.4359 11.3218 5.16073 TIMING: 7537000 CPU: 19839.9, 0.00258987/step Wall: 19839.9, 0.00258987/step, 1.7719 hours remaining, 208.519531 MB of memory in use. ENERGY: 7537000 562.9464 1807.3078 1698.9447 91.4534 -212235.6000 18181.9138 0.0000 0.0000 34577.2604 -155315.7735 299.8719 -189893.0339 -155217.3760 299.1446 -35.6199 -3.3291 562037.4846 4.6545 4.6699 PRESSURE: 7538000 297.32 197.635 -159.636 197.636 -68.8769 59.8727 -159.638 59.8734 -85.6228 GPRESSURE: 7538000 277.717 62.1823 -214.73 218.321 -16.3582 84.5192 -148.598 42.8454 -8.90436 PRESSAVG: 7538000 -12.3522 -5.00553 -9.66144 -5.00552 13.2467 25.1468 -9.66145 25.1468 -12.2113 GPRESSAVG: 7538000 -12.4726 -4.6916 -10.0629 -5.01984 13.0983 25.3704 -9.58671 24.8645 -11.934 TIMING: 7538000 CPU: 19842.5, 0.00257655/step Wall: 19842.5, 0.00257655/step, 1.76207 hours remaining, 208.519531 MB of memory in use. ENERGY: 7538000 594.1469 1772.4129 1683.6928 90.9088 -212316.9236 18323.2462 0.0000 0.0000 34438.7859 -155413.7302 298.6710 -189852.5160 -155317.5847 299.1929 47.6066 84.1514 561457.1171 -3.7722 -3.7694 PRESSURE: 7539000 -139.39 -32.5599 144.978 -32.5599 -370.206 71.1139 144.978 71.1139 -83.6317 GPRESSURE: 7539000 -134.762 -54.6509 57.1153 -35.119 -320.137 15.1753 163.703 147.627 -42.8255 PRESSAVG: 7539000 -0.865761 -6.78214 -25.1336 -6.78214 0.862599 21.6554 -25.1336 21.6554 13.3469 GPRESSAVG: 7539000 -0.80497 -6.94789 -24.6098 -7.0381 0.972648 21.179 -25.1957 21.5478 13.1764 TIMING: 7539000 CPU: 19845.1, 0.00259067/step Wall: 19845.1, 0.00259067/step, 1.77101 hours remaining, 208.519531 MB of memory in use. ENERGY: 7539000 624.7319 1751.8089 1735.9651 109.5248 -212039.6576 18036.8523 0.0000 0.0000 34304.2750 -155476.4997 297.5045 -189780.7747 -155382.4637 298.8819 -197.7424 -165.9082 563426.6927 4.4479 4.4480 PRESSURE: 7540000 37.0356 9.51583 106.129 9.51561 -80.3174 63.8071 106.129 63.8081 -68.6918 GPRESSURE: 7540000 50.3533 -8.30772 164.769 65.9613 -11.2883 46.0373 31.2033 48.8688 -64.0585 PRESSAVG: 7540000 6.97781 -4.7001 -30.3223 -4.7001 17.3841 30.01 -30.3223 30.01 -42.9046 GPRESSAVG: 7540000 7.11533 -4.97111 -30.2711 -4.30804 17.3365 29.8046 -30.2372 30.4091 -42.9559 TIMING: 7540000 CPU: 19847.7, 0.0025811/step Wall: 19847.7, 0.0025811/step, 1.76375 hours remaining, 208.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7540000 606.5884 1778.5396 1711.4798 102.1622 -212370.6993 18349.6417 0.0000 0.0000 34461.8156 -155360.4721 298.8707 -189822.2877 -155273.5625 299.2710 -37.3245 -8.3312 563054.3348 -6.1809 -6.1680 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7540000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7540000 WRITING COORDINATES TO RESTART FILE AT STEP 7540000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7540000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 19853.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 19853.1 LDB: =============== DONE WITH MIGRATION ================ 19853.1 LDB: ============= START OF LOAD BALANCING ============== 19853.3 LDB: Largest compute 5795 load 0.024030 is 20.1% of average load 0.119613 LDB: Average compute 0.001337 is 1.1% of average load 0.119613 LDB: TIME 19853.3 LOAD: AVG 0.119613 MAX 0.164569 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.66 MB LDB: TIME 19853.3 LOAD: AVG 0.119613 MAX 0.164569 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.66 MB LDB: TIME 19853.3 LOAD: AVG 0.119613 MAX 0.164569 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.66 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19853.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19853.3 PRESSURE: 7541000 62.7744 -23.4978 7.26817 -23.4985 -123.117 142.821 7.26905 142.821 199.414 GPRESSURE: 7541000 111.987 -87.2024 48.4555 -39.7931 -60.1782 31.5094 34.4356 129.195 184.215 PRESSAVG: 7541000 -14.3214 40.3717 1.03021 40.3717 -5.83207 3.13695 1.03023 3.13697 26.2225 GPRESSAVG: 7541000 -14.5839 40.3052 0.933402 40.0653 -5.68669 3.36925 0.594891 2.40998 26.2207 TIMING: 7541000 CPU: 19851.7, 0.00405757/step Wall: 19851.7, 0.00405757/step, 2.77154 hours remaining, 207.835938 MB of memory in use. ENERGY: 7541000 616.2786 1738.8640 1681.1733 94.6128 -212422.7375 18469.6964 0.0000 0.0000 34335.5808 -155486.5316 297.7760 -189822.1124 -155395.4994 298.7971 46.3573 78.6746 563473.9329 2.0230 1.9834 PRESSURE: 7542000 -129.602 -37.7809 -143.5 -37.7811 13.4438 36.1301 -143.501 36.1296 90.0711 GPRESSURE: 7542000 -74.3446 -104.815 -69.893 21.263 44.4735 -12.5231 -169.795 95.0255 111.763 PRESSAVG: 7542000 6.82188 3.79352 -17.9245 3.79351 5.9416 8.18607 -17.9245 8.18608 -28.4639 GPRESSAVG: 7542000 6.97054 3.88149 -17.8215 3.58553 5.89366 8.77484 -17.9969 8.13296 -28.7784 TIMING: 7542000 CPU: 19854.3, 0.00257114/step Wall: 19854.3, 0.00257114/step, 1.75551 hours remaining, 208.039062 MB of memory in use. ENERGY: 7542000 592.9586 1801.7969 1704.9608 102.3986 -212050.8427 18170.0210 0.0000 0.0000 34539.8116 -155138.8950 299.5472 -189678.7066 -155043.1989 298.5743 -8.6956 27.2974 560346.9166 -5.2335 -5.3047 PRESSURE: 7543000 -60.0441 18.5462 -81.7167 18.5468 -215.398 -20.4789 -81.7163 -20.4792 103.308 GPRESSURE: 7543000 -57.2256 60.3987 -12.516 -11.8311 -188.103 -82.6594 -135.968 52.3053 181.831 PRESSAVG: 7543000 -10.8826 -0.933109 4.16781 -0.933132 -12.9727 -29.3786 4.16781 -29.3787 37.3251 GPRESSAVG: 7543000 -10.9238 -0.967151 4.30526 -0.756433 -12.7503 -29.5902 4.00235 -29.2679 37.2361 TIMING: 7543000 CPU: 19856.9, 0.00256151/step Wall: 19856.9, 0.00256151/step, 1.74823 hours remaining, 208.039062 MB of memory in use. ENERGY: 7543000 584.8601 1756.3427 1677.8555 97.4964 -212226.6515 18180.2817 0.0000 0.0000 34677.5977 -155252.2174 300.7421 -189929.8151 -155163.6209 299.8982 -57.3780 -21.1660 560897.3448 4.4899 4.5207 PRESSURE: 7544000 -198.729 -67.3494 -28.2584 -67.3493 -256.278 79.2945 -28.258 79.2961 -32.1786 GPRESSURE: 7544000 -193.743 -43.1622 50.1002 -44.9366 -232.431 47.3345 -24.5549 160.914 30.1515 PRESSAVG: 7544000 -35.0825 -2.42206 6.36802 -2.42207 -9.18613 19.8888 6.36801 19.8888 52.2724 GPRESSAVG: 7544000 -35.144 -2.10672 5.99415 -2.70957 -9.27925 19.6535 7.01727 19.9503 52.3109 TIMING: 7544000 CPU: 19859.4, 0.00256381/step Wall: 19859.4, 0.00256381/step, 1.74909 hours remaining, 208.039062 MB of memory in use. ENERGY: 7544000 619.5990 1769.1801 1722.5611 99.2117 -211772.8479 18090.4705 0.0000 0.0000 34460.5864 -155011.2389 298.8601 -189471.8253 -154925.4128 300.2662 -162.3952 -132.0076 562668.0409 2.6679 2.6292 LDB: ============= START OF LOAD BALANCING ============== 19863.3 LDB: ============== END OF LOAD BALANCING =============== 19863.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19863.3 LDB: ============= START OF LOAD BALANCING ============== 19863.6 LDB: Largest compute 5795 load 0.023072 is 19.3% of average load 0.119654 LDB: Average compute 0.001335 is 1.1% of average load 0.119654 LDB: TIME 19863.6 LOAD: AVG 0.119654 MAX 0.161987 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.312 MB LDB: TIME 19863.6 LOAD: AVG 0.119654 MAX 0.161987 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.52 MB LDB: TIME 19863.6 LOAD: AVG 0.119654 MAX 0.161987 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.52 MB LDB: ============== END OF LOAD BALANCING =============== 19863.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19863.6 PRESSURE: 7545000 -160.589 -43.309 -67.7206 -43.3102 2.84446 -174.144 -67.7205 -174.144 -515.037 GPRESSURE: 7545000 -130.701 -86.6566 -140.14 -18.3899 13.3207 -198.945 -33.8685 -117.999 -452.703 PRESSAVG: 7545000 -43.6644 -1.71595 2.44648 -1.71593 2.36646 -2.6609 2.44649 -2.66091 25.936 GPRESSAVG: 7545000 -43.7667 -2.13678 2.85533 -1.00576 2.42046 -2.53192 1.94273 -2.34873 25.7825 TIMING: 7545000 CPU: 19862, 0.00259027/step Wall: 19862, 0.00259027/step, 1.76642 hours remaining, 207.816406 MB of memory in use. ENERGY: 7545000 612.7253 1796.9779 1685.1322 104.3325 -211774.9739 17868.3469 0.0000 0.0000 34690.9934 -155016.4657 300.8583 -189707.4591 -154927.1199 300.3618 -224.2606 -190.0277 563156.8913 -5.1206 -5.1879 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7545000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7545000 WRITING COORDINATES TO RESTART FILE AT STEP 7545000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7545000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7546000 -13.8554 54.2358 36.8331 54.2348 -239.949 -27.0115 36.8338 -27.0111 -169.215 GPRESSURE: 7546000 -22.1542 -61.7053 -26.7867 40.3858 -170.376 88.383 91.9519 -51.6721 -131.892 PRESSAVG: 7546000 18.9455 12.4518 -2.44948 12.4518 -11.5413 -20.7304 -2.4495 -20.7304 -9.30821 GPRESSAVG: 7546000 18.9502 12.1507 -2.93624 12.0324 -11.7666 -20.8827 -2.16169 -20.9992 -9.38704 TIMING: 7546000 CPU: 19864.6, 0.00259332/step Wall: 19864.6, 0.00259332/step, 1.76778 hours remaining, 208.144531 MB of memory in use. ENERGY: 7546000 610.1621 1768.2621 1710.2504 101.2067 -211970.9882 18000.0479 0.0000 0.0000 34435.5863 -155345.4727 298.6433 -189781.0590 -155252.6178 299.8058 -141.0067 -108.1407 562140.6805 -0.6347 -0.7345 PRESSURE: 7547000 179.374 -47.5863 -119.185 -47.5862 -120.165 -123.542 -119.186 -123.541 -71.8115 GPRESSURE: 7547000 258.821 -134.23 -88.8619 45.736 -89.5046 -186.036 -151.535 -48.3174 -71.8581 PRESSAVG: 7547000 -24.5491 1.19342 14.296 1.19341 8.42334 26.5792 14.2961 26.5792 39.2203 GPRESSAVG: 7547000 -24.3512 1.38355 14.4739 1.63276 8.64694 26.3648 14.4005 26.8281 39.1729 TIMING: 7547000 CPU: 19867.2, 0.00257808/step Wall: 19867.2, 0.00257808/step, 1.75668 hours remaining, 208.144531 MB of memory in use. ENERGY: 7547000 587.8456 1757.6431 1704.8779 103.6722 -212003.8184 18114.6846 0.0000 0.0000 34516.9705 -155218.1245 299.3491 -189735.0950 -155121.7985 299.8704 -4.2008 32.4862 560400.7244 7.6982 7.8229 PRESSURE: 7548000 -169.131 58.9908 146.128 58.9889 -142.893 118.762 146.129 118.762 204.491 GPRESSURE: 7548000 -154.88 66.0266 153.269 -56.3169 -137.792 112.63 159.443 174.538 283.626 PRESSAVG: 7548000 10.2355 -2.27793 -3.34869 -2.27793 2.81206 34.742 -3.34866 34.742 -22.1409 GPRESSAVG: 7548000 10.1608 -1.93024 -3.17275 -2.62827 2.5987 34.6892 -3.49667 34.4135 -21.6458 TIMING: 7548000 CPU: 19869.8, 0.00257291/step Wall: 19869.8, 0.00257291/step, 1.75244 hours remaining, 208.144531 MB of memory in use. ENERGY: 7548000 613.6049 1825.6342 1698.2932 93.2918 -212245.3595 18028.9876 0.0000 0.0000 34693.6913 -155291.8566 300.8817 -189985.5478 -155188.4752 299.9503 -35.8441 -3.0155 560576.4623 -3.0311 -2.9621 LDB: ============= START OF LOAD BALANCING ============== 19873.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 19873.7 LDB: =============== DONE WITH MIGRATION ================ 19873.7 LDB: ============= START OF LOAD BALANCING ============== 19873.9 LDB: Largest compute 5795 load 0.020813 is 17.4% of average load 0.119620 LDB: Average compute 0.001336 is 1.1% of average load 0.119620 LDB: TIME 19873.9 LOAD: AVG 0.11962 MAX 0.166641 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.047 MB LDB: TIME 19873.9 LOAD: AVG 0.11962 MAX 0.166641 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.047 MB LDB: TIME 19873.9 LOAD: AVG 0.11962 MAX 0.166641 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.047 MB LDB: ============== END OF LOAD BALANCING =============== 19873.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19873.9 PRESSURE: 7549000 -62.9736 -221.378 -67.3571 -221.377 82.0919 63.5401 -67.3563 63.5428 79.839 GPRESSURE: 7549000 -58.4642 -197.878 26.4353 -267.891 159.373 117.338 -150.259 8.50518 105.787 PRESSAVG: 7549000 -17.5228 19.9818 -3.10608 19.9819 22.6546 -8.7421 -3.10611 -8.74207 12.9504 GPRESSAVG: 7549000 -17.4078 19.5022 -3.14207 20.0194 22.7606 -8.30795 -3.31698 -8.56482 12.5539 TIMING: 7549000 CPU: 19872.3, 0.00258194/step Wall: 19872.3, 0.00258194/step, 1.75787 hours remaining, 207.593750 MB of memory in use. ENERGY: 7549000 615.2655 1737.0060 1690.8950 105.3134 -212099.7843 18140.0476 0.0000 0.0000 34536.7244 -155274.5324 299.5204 -189811.2568 -155187.6132 299.5632 32.9858 68.8984 560951.4312 6.0274 5.9689 PRESSURE: 7550000 70.8627 -66.7585 -14.129 -66.76 -210.224 -23.6368 -14.1295 -23.6367 -123.104 GPRESSURE: 7550000 91.1597 -37.7052 -68.2619 -58.1095 -207.228 -58.7977 53.0887 39.1758 -53.3396 PRESSAVG: 7550000 -4.4343 -1.44334 2.8815 -1.44334 -12.493 -2.35373 2.88151 -2.3538 32.9456 GPRESSAVG: 7550000 -4.42033 -1.11062 2.65136 -1.56847 -12.6591 -2.93239 3.15873 -2.60528 33.1471 TIMING: 7550000 CPU: 19874.9, 0.00256978/step Wall: 19874.9, 0.00256978/step, 1.74888 hours remaining, 207.593750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7550000 614.2260 1757.4342 1717.7211 89.1757 -212210.0268 18050.2159 0.0000 0.0000 34911.4912 -155069.7627 302.7706 -189981.2539 -154977.2779 299.9976 -87.4884 -56.4694 561717.8271 5.3395 5.3559 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7550000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7550000 WRITING COORDINATES TO RESTART FILE AT STEP 7550000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7550000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7551000 -73.542 -139.967 17.7225 -139.967 93.1709 77.423 17.723 77.422 -170.966 GPRESSURE: 7551000 -48.7463 -207.487 34.5322 -189.194 150.949 96.0734 -43.5296 38.6346 -163.492 PRESSAVG: 7551000 2.43398 -5.11011 12.3726 -5.1101 -30.5203 -24.406 12.3727 -24.406 38.3898 GPRESSAVG: 7551000 2.25935 -5.43497 12.3471 -5.05922 -30.1342 -23.9083 12.1041 -24.321 37.9504 TIMING: 7551000 CPU: 19877.6, 0.00266003/step Wall: 19877.6, 0.00266003/step, 1.80956 hours remaining, 207.718750 MB of memory in use. ENERGY: 7551000 575.1623 1767.8969 1696.3314 93.5441 -212321.7257 18286.5111 0.0000 0.0000 34535.8677 -155366.4122 299.5130 -189902.2799 -155272.9283 299.7005 -50.4457 -20.4296 563114.4005 3.4345 3.3585 PRESSURE: 7552000 -68.3863 18.9022 -45.5972 18.9022 -156.911 36.1045 -45.5971 36.1057 -45.0382 GPRESSURE: 7552000 -10.1137 -15.9899 -45.2745 -10.1126 -135.11 116.868 -13.7074 -31.8927 -29.4672 PRESSAVG: 7552000 -11.4489 -14.3456 -15.4787 -14.3456 22.5821 -31.1794 -15.4787 -31.1794 -15.4677 GPRESSAVG: 7552000 -11.6255 -14.2404 -15.4645 -14.442 22.3661 -31.4648 -15.4434 -30.8864 -15.1314 TIMING: 7552000 CPU: 19880.2, 0.00258737/step Wall: 19880.2, 0.00258737/step, 1.75941 hours remaining, 207.718750 MB of memory in use. ENERGY: 7552000 635.6675 1738.4955 1696.0536 107.0174 -212263.8606 18191.8043 0.0000 0.0000 34459.2042 -155435.6181 298.8481 -189894.8223 -155343.4179 298.4369 -90.1117 -58.2304 561409.4263 -1.4448 -1.4636 LDB: ============= START OF LOAD BALANCING ============== 19884.1 LDB: ============== END OF LOAD BALANCING =============== 19884.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19884.1 LDB: ============= START OF LOAD BALANCING ============== 19884.3 LDB: Largest compute 5795 load 0.019913 is 16.6% of average load 0.119621 LDB: Average compute 0.001336 is 1.1% of average load 0.119621 LDB: TIME 19884.3 LOAD: AVG 0.119621 MAX 0.166343 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.84 MB LDB: TIME 19884.3 LOAD: AVG 0.119621 MAX 0.166343 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.859 MB LDB: TIME 19884.3 LOAD: AVG 0.119621 MAX 0.166343 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.859 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19884.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19884.3 PRESSURE: 7553000 -160.959 -94.0753 -15.981 -94.0747 -266.276 -76.5403 -15.9807 -76.5412 -8.96934 GPRESSURE: 7553000 -111.697 -122.975 25.0564 -108.262 -262.602 -62.0771 -75.4368 -164.258 59.751 PRESSAVG: 7553000 -0.586202 -11.4446 -7.00921 -11.4446 6.6298 -33.5929 -7.00923 -33.593 14.0735 GPRESSAVG: 7553000 -0.45669 -11.6982 -7.23174 -11.5312 6.93627 -33.6938 -7.10316 -33.8511 13.7627 TIMING: 7553000 CPU: 19882.7, 0.00257891/step Wall: 19882.7, 0.00257891/step, 1.75294 hours remaining, 210.000000 MB of memory in use. ENERGY: 7553000 587.2791 1709.4491 1696.3018 100.4411 -212064.6107 18047.5646 0.0000 0.0000 34610.0280 -155313.5470 300.1561 -189923.5750 -155215.7191 298.9701 -145.4013 -104.8494 563168.5227 6.7057 6.7474 PRESSURE: 7554000 -94.8836 66.411 33.0534 66.4101 -85.67 -124.955 33.0539 -124.954 -307.484 GPRESSURE: 7554000 -127.201 64.6306 7.94457 9.32219 -58.1569 -168.037 12.244 -103.013 -201.507 PRESSAVG: 7554000 -32.4976 24.5978 6.59939 24.5978 26.7236 4.55545 6.59933 4.55546 5.61392 GPRESSAVG: 7554000 -32.4087 24.9085 6.82178 25.1095 26.484 4.35304 6.41726 4.24939 5.69225 TIMING: 7554000 CPU: 19885.3, 0.00258763/step Wall: 19885.3, 0.00258763/step, 1.75815 hours remaining, 210.000000 MB of memory in use. ENERGY: 7554000 615.5617 1756.2035 1694.6109 99.8513 -211829.5003 17875.3077 0.0000 0.0000 34577.3520 -155210.6131 299.8727 -189787.9652 -155120.6662 298.5845 -162.6791 -128.9551 561314.6514 -0.0534 -0.0775 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7555000 WRITING COORDINATES TO RESTART FILE AT STEP 7555000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7555000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7555000 177.017 117.638 69.7293 117.638 22.8005 64.4912 69.73 64.4909 51.638 GPRESSURE: 7555000 201.637 94.8922 112.961 88.408 48.9778 40.3668 29.6946 -17.2059 101.867 PRESSAVG: 7555000 -3.88146 24.5233 -8.53808 24.5234 12.3849 34.7487 -8.53803 34.7487 3.13505 GPRESSAVG: 7555000 -4.08753 24.8869 -8.2072 24.2141 12.5706 35.2986 -8.67825 34.5394 3.40821 TIMING: 7555000 CPU: 19887.9, 0.00260746/step Wall: 19887.9, 0.00260746/step, 1.7709 hours remaining, 210.000000 MB of memory in use. ENERGY: 7555000 652.3515 1761.8676 1706.3061 98.4462 -213117.8351 18698.1042 0.0000 0.0000 34451.9043 -155748.8554 298.7848 -190200.7597 -155657.2654 298.7967 83.8184 117.4939 560707.0058 3.8795 3.9638 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7555000 PRESSURE: 7556000 -411.1 157.203 72.5793 157.204 -115.94 129.727 72.5798 129.727 -398.453 GPRESSURE: 7556000 -390.235 67.1061 80.5968 162.994 -129.472 153.811 110.492 -17.3219 -307.203 PRESSAVG: 7556000 17.0439 9.58811 -10.1974 9.58812 -14.1242 6.2711 -10.1975 6.27114 -0.844323 GPRESSAVG: 7556000 17.3229 9.72362 -10.4898 9.25253 -14.2393 6.13269 -10.0021 6.65957 -0.877728 TIMING: 7556000 CPU: 19890.5, 0.00259134/step Wall: 19890.5, 0.00259134/step, 1.75923 hours remaining, 210.000000 MB of memory in use. ENERGY: 7556000 585.7978 1746.1601 1679.1391 94.1545 -211666.6989 17773.6567 0.0000 0.0000 34408.8933 -155378.8974 298.4118 -189787.7908 -155276.7119 299.2004 -308.4975 -275.6364 562241.3169 0.6918 0.7353 LDB: ============= START OF LOAD BALANCING ============== 19894.4 LDB: ============== END OF LOAD BALANCING =============== 19894.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19894.4 LDB: ============= START OF LOAD BALANCING ============== 19894.7 LDB: Largest compute 5795 load 0.020478 is 17.1% of average load 0.119667 LDB: Average compute 0.001341 is 1.1% of average load 0.119667 LDB: TIME 19894.7 LOAD: AVG 0.119667 MAX 0.16702 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.422 MB LDB: TIME 19894.7 LOAD: AVG 0.119667 MAX 0.16702 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.422 MB LDB: TIME 19894.7 LOAD: AVG 0.119667 MAX 0.16702 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.422 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19894.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19894.7 PRESSURE: 7557000 -173.954 72.8222 5.71893 72.8224 217.908 153.675 5.71918 153.675 131.098 GPRESSURE: 7557000 -100.834 92.3445 28.2052 -41.1251 222.642 201.433 -40.3617 88.8395 143.937 PRESSAVG: 7557000 4.71207 16.5381 25.6992 16.5381 7.93327 21.6006 25.6993 21.6005 2.14423 GPRESSAVG: 7557000 4.76197 16.6287 26.0649 16.6453 8.02399 21.6941 25.8109 21.5744 2.04892 TIMING: 7557000 CPU: 19893.1, 0.00257195/step Wall: 19893.1, 0.00257195/step, 1.74536 hours remaining, 209.476562 MB of memory in use. ENERGY: 7557000 576.8525 1758.0129 1679.5390 107.4074 -212443.1355 18113.1289 0.0000 0.0000 34430.4931 -155777.7016 298.5991 -190208.1947 -155684.0395 298.3436 58.3507 88.5819 561904.3461 4.9299 4.9450 PRESSURE: 7558000 313.48 -30.2343 -134.551 -30.2357 38.8959 -82.7915 -134.55 -82.7941 -140.742 GPRESSURE: 7558000 367.813 -121.046 -133.764 11.2637 37.9729 -94.6347 -167.887 -101.511 -104.052 PRESSAVG: 7558000 0.518405 -20.82 11.5159 -20.82 11.4565 -3.25713 11.5159 -3.25708 -14.0609 GPRESSAVG: 7558000 0.443116 -21.2697 11.2666 -20.4911 11.2805 -2.97277 11.6211 -3.32935 -14.0245 TIMING: 7558000 CPU: 19895.7, 0.00256201/step Wall: 19895.7, 0.00256201/step, 1.7379 hours remaining, 209.679688 MB of memory in use. ENERGY: 7558000 586.3845 1773.0328 1703.9019 103.9463 -212785.1183 18335.4747 0.0000 0.0000 34495.3597 -155787.0184 299.1616 -190282.3781 -155697.7193 297.7599 70.5445 100.5781 560124.3979 -0.6953 -0.7670 PRESSURE: 7559000 -130.355 -112.999 7.40486 -112.998 11.5566 21.356 7.40444 21.3552 -430.264 GPRESSURE: 7559000 -153.415 -52.9164 -31.192 -109.852 27.3854 -0.406115 -15.6898 -12.5622 -323.499 PRESSAVG: 7559000 -2.87876 -8.59869 3.96741 -8.59867 -2.99591 16.5792 3.96742 16.5792 4.62848 GPRESSAVG: 7559000 -2.89664 -8.56387 4.49513 -8.86003 -3.05437 16.3166 3.73365 16.2157 4.80966 TIMING: 7559000 CPU: 19898.2, 0.0025689/step Wall: 19898.2, 0.0025689/step, 1.74186 hours remaining, 209.679688 MB of memory in use. ENERGY: 7559000 584.5200 1811.4760 1682.5668 104.8563 -212235.2979 18110.9445 0.0000 0.0000 34298.5508 -155642.3835 297.4548 -189940.9343 -155551.5839 297.9973 -183.0209 -149.8428 562657.5460 -0.4154 -0.3804 PRESSURE: 7560000 -42.9227 -118.729 -36.2115 -118.728 -133.062 98.8768 -36.2118 98.8777 -165.524 GPRESSURE: 7560000 -26.4325 -21.4477 -63.799 -156.977 -121.17 173.737 -101.458 84.6566 -90.3136 PRESSAVG: 7560000 40.4431 -5.30169 10.7191 -5.3017 -3.28723 48.2462 10.7191 48.2462 -32.0703 GPRESSAVG: 7560000 40.1728 -4.77794 10.3931 -5.16473 -3.33653 48.3191 10.5831 48.6075 -32.1424 TIMING: 7560000 CPU: 19900.8, 0.00256389/step Wall: 19900.8, 0.00256389/step, 1.73775 hours remaining, 209.679688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7560000 597.7782 1789.1452 1710.5344 105.9738 -211953.5169 18037.7667 0.0000 0.0000 34297.0338 -155415.2847 297.4417 -189712.3185 -155319.1225 298.9053 -113.8361 -79.3052 561582.8785 1.6952 1.5646 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7560000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7560000 WRITING COORDINATES TO RESTART FILE AT STEP 7560000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7560000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 19904.7 LDB: ============== END OF LOAD BALANCING =============== 19904.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19904.7 LDB: ============= START OF LOAD BALANCING ============== 19905 LDB: Largest compute 5795 load 0.019732 is 16.5% of average load 0.119632 LDB: Average compute 0.001337 is 1.1% of average load 0.119632 LDB: TIME 19905 LOAD: AVG 0.119632 MAX 0.166029 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.414 MB LDB: TIME 19905 LOAD: AVG 0.119632 MAX 0.166029 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.414 MB LDB: TIME 19905 LOAD: AVG 0.119632 MAX 0.166029 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.414 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19905 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19905 PRESSURE: 7561000 -213.745 -99.044 -96.0906 -99.0437 -311.663 166.17 -96.0898 166.17 -36.497 GPRESSURE: 7561000 -182.155 -66.2765 -41.6663 -145.234 -252.509 175.019 -40.4577 230.57 -9.3653 PRESSAVG: 7561000 -19.1073 6.18516 -17.5085 6.18512 8.89947 13.6351 -17.5085 13.6351 14.5047 GPRESSAVG: 7561000 -19.0369 5.70985 -17.7013 6.69544 8.93758 13.7296 -17.2118 13.9174 14.6828 TIMING: 7561000 CPU: 19903.4, 0.00260466/step Wall: 19903.4, 0.00260466/step, 1.76465 hours remaining, 209.105469 MB of memory in use. ENERGY: 7561000 593.3534 1780.0092 1696.3670 92.3247 -212339.1310 18076.1256 0.0000 0.0000 34539.0750 -155561.8761 299.5408 -190100.9510 -155470.0316 299.1985 -187.3018 -148.0098 562147.0470 1.4323 1.5278 PRESSURE: 7562000 -249.584 128.206 140.616 128.207 129.282 -6.89103 140.617 -6.89113 7.91506 GPRESSURE: 7562000 -214.559 103.579 130.142 88.7343 121.355 -129.577 98.4943 91.698 77.1468 PRESSAVG: 7562000 -0.337752 13.2586 -14.4311 13.2586 12.282 3.35536 -14.4311 3.35535 11.9923 GPRESSAVG: 7562000 -0.317172 13.1724 -14.5901 12.9177 12.2998 2.8783 -14.7244 2.94142 12.0056 TIMING: 7562000 CPU: 19905.9, 0.002561/step Wall: 19905.9, 0.002561/step, 1.73437 hours remaining, 209.105469 MB of memory in use. ENERGY: 7562000 585.5817 1765.3863 1704.8110 95.1816 -212423.6284 18259.4982 0.0000 0.0000 34441.6058 -155571.5640 298.6955 -190013.1698 -155483.3651 298.5251 -37.4623 -5.3522 562706.9596 7.9789 7.9961 PRESSURE: 7563000 -132.303 -129.621 -64.4429 -129.62 2.60815 -45.2645 -64.4439 -45.2629 -31.0991 GPRESSURE: 7563000 -79.032 -5.90994 -80.9269 -132.962 8.37681 -42.4876 -53.0403 26.0024 13.1136 PRESSAVG: 7563000 11.8045 3.12266 5.51123 3.12265 -40.2561 0.861515 5.51123 0.861531 32.8551 GPRESSAVG: 7563000 11.9309 2.98968 5.65392 3.24023 -40.191 0.728522 5.74273 0.67003 32.8205 TIMING: 7563000 CPU: 19908.5, 0.00257995/step Wall: 19908.5, 0.00257995/step, 1.74648 hours remaining, 209.105469 MB of memory in use. ENERGY: 7563000 617.5717 1724.5518 1717.9516 110.3031 -212563.8566 18516.8774 0.0000 0.0000 34572.7750 -155303.8261 299.8330 -189876.6011 -155207.9232 299.0173 -53.5980 -19.1805 563115.2792 1.4678 1.5201 PRESSURE: 7564000 46.277 81.0885 -186.857 81.0893 -87.631 156.045 -186.857 156.045 13.6845 GPRESSURE: 7564000 74.1718 5.36975 -216.725 134.44 -124.532 197.577 -129.485 174.628 128.805 PRESSAVG: 7564000 6.71165 -9.49044 -3.91951 -9.49043 10.4889 37.4505 -3.91953 37.4506 -37.7646 GPRESSAVG: 7564000 6.73214 -9.27992 -3.46717 -9.20563 10.5264 37.536 -3.94882 37.9908 -37.8347 TIMING: 7564000 CPU: 19911.1, 0.00258468/step Wall: 19911.1, 0.00258468/step, 1.74897 hours remaining, 209.175781 MB of memory in use. ENERGY: 7564000 611.9194 1757.0669 1702.1679 114.2953 -212239.2398 18241.3163 0.0000 0.0000 34480.3832 -155332.0908 299.0318 -189812.4740 -155242.3288 299.6053 -9.2232 26.1480 561352.5444 -6.8547 -6.8587 LDB: ============= START OF LOAD BALANCING ============== 19915 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 19915 LDB: =============== DONE WITH MIGRATION ================ 19915 LDB: ============= START OF LOAD BALANCING ============== 19915.3 LDB: Largest compute 5795 load 0.020703 is 17.3% of average load 0.119601 LDB: Average compute 0.001331 is 1.1% of average load 0.119601 LDB: TIME 19915.3 LOAD: AVG 0.119601 MAX 0.168055 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.305 MB LDB: TIME 19915.3 LOAD: AVG 0.119601 MAX 0.168055 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.305 MB LDB: TIME 19915.3 LOAD: AVG 0.119601 MAX 0.168055 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.305 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19915.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19915.3 PRESSURE: 7565000 63.5826 47.5577 33.2595 47.557 -65.5962 0.0618552 33.2599 0.0619712 -108.948 GPRESSURE: 7565000 74.2654 -33.0211 -15.9775 60.2698 -62.717 8.88101 -47.0433 19.2421 -35.7379 PRESSAVG: 7565000 3.09978 12.716 -1.60981 12.716 -16.904 20.5283 -1.60984 20.5283 14.3975 GPRESSAVG: 7565000 2.93531 12.7794 -1.67668 12.1523 -16.7957 20.374 -2.00031 19.926 14.4442 TIMING: 7565000 CPU: 19913.7, 0.00261703/step Wall: 19913.7, 0.00261703/step, 1.77013 hours remaining, 207.667969 MB of memory in use. ENERGY: 7565000 567.9718 1743.5087 1692.7670 98.7813 -212378.2943 18229.0033 0.0000 0.0000 34573.7194 -155472.5429 299.8412 -190046.2623 -155386.1233 299.1582 -36.9873 -8.0632 563393.5607 0.1978 0.1946 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7565000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7565000 WRITING COORDINATES TO RESTART FILE AT STEP 7565000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7565000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7566000 18.2928 123.932 67.0587 123.932 -79.4497 23.789 67.0573 23.7889 -122.212 GPRESSURE: 7566000 8.18999 90.1813 -9.57987 100.457 1.09506 4.64175 53.0263 104.562 -98.1107 PRESSAVG: 7566000 -12.4598 -8.87719 -6.7272 -8.87722 18.7051 -27.7288 -6.72721 -27.7289 4.61176 GPRESSAVG: 7566000 -12.4958 -9.1751 -6.91449 -8.63527 18.7152 -27.9117 -6.33317 -27.4236 4.73589 TIMING: 7566000 CPU: 19916.4, 0.00266036/step Wall: 19916.4, 0.00266036/step, 1.7987 hours remaining, 207.773438 MB of memory in use. ENERGY: 7566000 597.5709 1840.2197 1707.6312 102.0124 -212357.1820 18250.2745 0.0000 0.0000 34452.3360 -155407.1373 298.7885 -189859.4732 -155306.9680 298.4011 -61.1230 -29.6086 562762.0398 3.6190 3.6517 PRESSURE: 7567000 63.339 189.465 -13.5326 189.466 -208.467 5.51874 -13.5326 5.5188 16.676 GPRESSURE: 7567000 136.847 214.627 -10.5397 178.752 -191.884 3.90832 -24.8499 17.0726 31.3091 PRESSAVG: 7567000 13.2485 -0.829398 11.3113 -0.829397 14.8131 21.0824 11.3113 21.0824 -29.6848 GPRESSAVG: 7567000 13.3186 -0.563193 11.2946 -0.904774 14.9204 20.8851 11.1535 21.6812 -29.754 TIMING: 7567000 CPU: 19919, 0.00257223/step Wall: 19919, 0.00257223/step, 1.7384 hours remaining, 207.773438 MB of memory in use. ENERGY: 7567000 576.3010 1797.1804 1691.9325 91.5724 -212294.5932 18208.2409 0.0000 0.0000 34334.8080 -155594.5581 297.7693 -189929.3661 -155499.6026 298.9008 -42.8172 -7.9093 562851.2157 -0.5411 -0.5050 PRESSURE: 7568000 201.174 -70.0186 107.117 -70.0184 87.3751 -12.8402 107.118 -12.8407 264.067 GPRESSURE: 7568000 216.332 -35.4598 105.598 -42.6583 109.511 -13.8187 62.0584 -27.2322 326.209 PRESSAVG: 7568000 40.8403 15.0963 -7.05139 15.0963 -23.0724 -12.4806 -7.05141 -12.4806 -4.05608 GPRESSAVG: 7568000 41.2292 14.9776 -7.01814 15.4324 -23.3157 -12.1464 -6.83623 -12.6835 -4.20761 TIMING: 7568000 CPU: 19921.5, 0.00257543/step Wall: 19921.5, 0.00257543/step, 1.73985 hours remaining, 207.773438 MB of memory in use. ENERGY: 7568000 608.3993 1818.3641 1697.0265 85.3490 -212816.0902 18619.4276 0.0000 0.0000 34465.8079 -155521.7158 298.9054 -189987.5237 -155434.9757 298.9317 184.2054 217.3505 560260.4842 4.5706 4.5687 LDB: ============= START OF LOAD BALANCING ============== 19925.5 LDB: ============== END OF LOAD BALANCING =============== 19925.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19925.5 LDB: ============= START OF LOAD BALANCING ============== 19925.7 LDB: Largest compute 5795 load 0.019676 is 16.5% of average load 0.119607 LDB: Average compute 0.001335 is 1.1% of average load 0.119607 LDB: TIME 19925.7 LOAD: AVG 0.119607 MAX 0.16565 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.418 MB LDB: TIME 19925.7 LOAD: AVG 0.119607 MAX 0.16565 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.621 MB LDB: TIME 19925.7 LOAD: AVG 0.119607 MAX 0.16565 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.621 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19925.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19925.7 PRESSURE: 7569000 147.187 159.75 -83.5137 159.75 -121.567 120.955 -83.5128 120.955 4.88185 GPRESSURE: 7569000 142.408 192.211 -18.8384 101.022 -57.3756 36.591 -106.7 163.642 36.8806 PRESSAVG: 7569000 6.2896 -21.0025 18.4063 -21.0025 -10.1745 26.9924 18.4064 26.9924 -5.20118 GPRESSAVG: 7569000 6.10893 -21.1336 18.5985 -21.5169 -10.4057 27.0753 18.1072 26.8456 -4.8075 TIMING: 7569000 CPU: 19924.1, 0.00258621/step Wall: 19924.1, 0.00258621/step, 1.74641 hours remaining, 208.839844 MB of memory in use. ENERGY: 7569000 629.7194 1733.9403 1725.5655 105.1297 -212606.0233 18453.7331 0.0000 0.0000 34470.7583 -155487.1771 298.9483 -189957.9354 -155396.6118 298.7197 10.1673 40.6377 562623.5790 -3.0287 -3.0347 PRESSURE: 7570000 -1.36297 -137.332 51.493 -137.331 -239.264 79.4102 51.4928 79.4108 143.559 GPRESSURE: 7570000 26.6451 -58.5633 43.5614 -176.574 -245.297 75.9302 91.9934 46.8283 212.467 PRESSAVG: 7570000 -1.94344 26.6544 7.68279 26.6544 -31.4109 -3.32993 7.6828 -3.32995 28.0502 GPRESSAVG: 7570000 -2.34051 26.9419 7.10411 26.7059 -30.9589 -2.96501 8.28209 -3.20116 27.9461 TIMING: 7570000 CPU: 19926.7, 0.00257479/step Wall: 19926.7, 0.00257479/step, 1.73798 hours remaining, 209.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7570000 597.8663 1789.9964 1720.1607 105.7912 -212382.0104 18121.8335 0.0000 0.0000 34385.3856 -155660.9768 298.2079 -190046.3623 -155560.4992 298.8651 -32.3561 -2.0615 561463.5604 -1.7680 -1.7844 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7570000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7570000 WRITING COORDINATES TO RESTART FILE AT STEP 7570000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7570000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7571000 -233.552 17.1412 50.4014 17.1418 106.95 -0.594646 50.4011 -0.594701 107.056 GPRESSURE: 7571000 -196.984 -52.8707 -0.215809 117.499 164.417 16.4266 104.079 30.4379 108.646 PRESSAVG: 7571000 10.7589 2.42889 -1.85783 2.42892 -12.1774 -24.0655 -1.85783 -24.0656 8.4048 GPRESSAVG: 7571000 11.0173 2.17974 -1.42929 2.79171 -12.4995 -23.8741 -2.18795 -24.4968 8.54688 TIMING: 7571000 CPU: 19929.3, 0.00260853/step Wall: 19929.3, 0.00260853/step, 1.76004 hours remaining, 209.343750 MB of memory in use. ENERGY: 7571000 581.1155 1858.4376 1711.0518 87.6130 -212171.8261 18035.4241 0.0000 0.0000 34510.5567 -155387.6275 299.2934 -189898.1842 -155299.1994 299.5281 -6.5153 25.3594 560434.7957 2.3288 2.3549 PRESSURE: 7572000 113.396 87.6768 80.7388 87.6767 -56.1716 -98.6619 80.7378 -98.6623 -99.7305 GPRESSURE: 7572000 166.199 99.7255 42.1435 25.1915 -69.326 -46.3095 84.3237 -116.131 -41.818 PRESSAVG: 7572000 61.0564 20.5781 -18.5657 20.5781 -33.8139 -13.7419 -18.5657 -13.7419 -13.5396 GPRESSAVG: 7572000 61.0647 20.547 -18.5366 20.0595 -33.6356 -13.7676 -18.3018 -13.8132 -13.9106 TIMING: 7572000 CPU: 19931.9, 0.00256695/step Wall: 19931.9, 0.00256695/step, 1.73126 hours remaining, 209.343750 MB of memory in use. ENERGY: 7572000 590.3449 1742.1669 1685.9752 116.0117 -212581.5404 18235.9809 0.0000 0.0000 34496.8579 -155714.2030 299.1746 -190211.0608 -155621.8016 299.0967 -14.1688 18.3518 561549.1984 4.5676 4.5061 LDB: ============= START OF LOAD BALANCING ============== 19935.8 LDB: ============== END OF LOAD BALANCING =============== 19935.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19935.8 LDB: ============= START OF LOAD BALANCING ============== 19936.1 LDB: Largest compute 5795 load 0.020044 is 16.7% of average load 0.119750 LDB: Average compute 0.001339 is 1.1% of average load 0.119750 LDB: TIME 19936.1 LOAD: AVG 0.11975 MAX 0.164524 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 211.457 MB LDB: TIME 19936.1 LOAD: AVG 0.11975 MAX 0.164524 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.66 MB LDB: TIME 19936.1 LOAD: AVG 0.11975 MAX 0.164524 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.66 MB LDB: ============== END OF LOAD BALANCING =============== 19936.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19936.1 PRESSURE: 7573000 6.30962 -82.2748 58.9422 -82.2754 25.2095 -28.2326 58.9418 -28.2326 -111.721 GPRESSURE: 7573000 55.3461 -85.3031 76.8325 -76.8695 18.3563 42.0042 69.933 -88.9155 -65.8243 PRESSAVG: 7573000 20.1297 30.9439 -0.0701539 30.9439 -29.3158 -27.1835 -0.0701607 -27.1836 6.00224 GPRESSAVG: 7573000 20.2576 30.8226 -0.147157 31.4846 -29.1306 -27.2816 -0.767721 -27.0675 5.80198 TIMING: 7573000 CPU: 19934.5, 0.00257566/step Wall: 19934.5, 0.00257566/step, 1.73643 hours remaining, 207.804688 MB of memory in use. ENERGY: 7573000 565.2767 1820.3154 1701.8482 96.2185 -212376.7581 18187.7152 0.0000 0.0000 34347.7665 -155657.6177 297.8816 -190005.3842 -155565.2367 298.1910 -26.7339 2.6260 562763.2296 -1.0613 -1.0237 PRESSURE: 7574000 -13.73 19.2522 117.702 19.2523 -154.889 -169.317 117.702 -169.317 -307.774 GPRESSURE: 7574000 -31.5254 -6.16174 210.947 -48.3761 -137.337 -74.9629 97.1207 -193.236 -207.421 PRESSAVG: 7574000 15.8066 -16.0235 23.0255 -16.0235 -7.96179 -3.69105 23.0256 -3.69106 3.89223 GPRESSAVG: 7574000 15.7982 -15.666 23.046 -16.1403 -8.00836 -3.42038 23.6338 -3.58373 4.23318 TIMING: 7574000 CPU: 19937, 0.00257076/step Wall: 19937, 0.00257076/step, 1.7324 hours remaining, 208.046875 MB of memory in use. ENERGY: 7574000 632.0797 1804.2029 1715.6032 108.4155 -212010.8315 17970.5736 0.0000 0.0000 34420.6632 -155359.2934 298.5138 -189779.9567 -155261.5673 298.8208 -158.7975 -125.4280 562621.9828 3.9124 4.0077 PRESSURE: 7575000 -330.452 -30.0043 61.8633 -30.0045 -229.336 6.87075 61.8645 6.87007 -250.072 GPRESSURE: 7575000 -345.069 59.1831 -58.4164 -56.3345 -158.787 -62.1061 61.286 52.0339 -210.699 PRESSAVG: 7575000 -29.6333 -12.6933 19.3472 -12.6933 8.26574 -4.29113 19.3472 -4.29112 15.3124 GPRESSAVG: 7575000 -29.602 -12.8112 18.9578 -12.5923 8.3306 -5.16014 19.1613 -4.02301 15.034 TIMING: 7575000 CPU: 19939.6, 0.00257779/step Wall: 19939.6, 0.00257779/step, 1.73643 hours remaining, 208.046875 MB of memory in use. ENERGY: 7575000 634.8412 1791.4274 1696.9509 99.1913 -211545.6561 17721.5962 0.0000 0.0000 34496.8031 -155104.8461 299.1742 -189601.6492 -155007.2358 299.8589 -269.9534 -238.1849 562088.1034 -2.0184 -2.0791 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7575000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7575000 WRITING COORDINATES TO RESTART FILE AT STEP 7575000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7575000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7576000 -282.769 -49.3665 -159.038 -49.3664 292.411 98.6466 -159.038 98.6447 -37.4057 GPRESSURE: 7576000 -200.301 -13.2729 -130.345 21.6894 339.206 158.412 -130.696 96.2599 -48.4759 PRESSAVG: 7576000 -16.3784 -3.5037 -30.6763 -3.50365 22.5715 24.6814 -30.6762 24.6814 -17.861 GPRESSAVG: 7576000 -16.453 -3.31645 -30.2983 -3.75391 22.8157 25.4288 -31.121 24.5475 -17.8475 TIMING: 7576000 CPU: 19942.2, 0.00264672/step Wall: 19942.2, 0.00264672/step, 1.78213 hours remaining, 208.171875 MB of memory in use. ENERGY: 7576000 578.6499 1763.9737 1699.6788 102.4085 -212394.0685 18333.5368 0.0000 0.0000 34606.0682 -155309.7526 300.1218 -189915.8208 -155207.8229 299.7116 -9.2547 30.1428 562408.1067 -3.8893 -3.8283 LDB: ============= START OF LOAD BALANCING ============== 19946.2 LDB: ============== END OF LOAD BALANCING =============== 19946.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19946.2 LDB: ============= START OF LOAD BALANCING ============== 19946.4 LDB: Largest compute 5795 load 0.020001 is 16.7% of average load 0.119689 LDB: Average compute 0.001338 is 1.1% of average load 0.119689 LDB: TIME 19946.4 LOAD: AVG 0.119689 MAX 0.164436 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.324 MB LDB: TIME 19946.4 LOAD: AVG 0.119689 MAX 0.164436 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.348 MB LDB: TIME 19946.4 LOAD: AVG 0.119689 MAX 0.164436 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.348 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 19946.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19946.4 PRESSURE: 7577000 -16.2608 87.1299 5.82601 87.1281 -128.881 -38.9138 5.82585 -38.9141 -78.0665 GPRESSURE: 7577000 29.5238 67.3118 106.683 87.3279 -164.443 -42.4404 -87.5943 13.289 23.3003 PRESSAVG: 7577000 -34.3521 -9.86677 -7.59334 -9.86678 1.14463 18.167 -7.59329 18.167 16.8144 GPRESSAVG: 7577000 -34.3305 -10.0774 -7.53834 -9.68631 0.95673 18.041 -7.07928 18.0332 16.9342 TIMING: 7577000 CPU: 19944.8, 0.0025795/step Wall: 19944.8, 0.0025795/step, 1.73614 hours remaining, 208.812500 MB of memory in use. ENERGY: 7577000 587.0558 1753.2010 1711.8832 104.8542 -211952.2346 18198.4757 0.0000 0.0000 34378.7779 -155217.9867 298.1506 -189596.7645 -155117.8343 299.3845 -74.4027 -37.2063 562743.7280 -5.4644 -5.4798 PRESSURE: 7578000 60.6459 -112.727 15.3513 -112.726 23.0622 -45.9514 15.3507 -45.9507 70.7211 GPRESSURE: 7578000 94.2173 -78.7219 -77.5829 -151.812 61.9445 -138.69 13.1107 18.9296 92.6307 PRESSAVG: 7578000 -0.176169 -38.9384 -14.7446 -38.9384 -3.05432 7.61703 -14.7446 7.61701 36.4723 GPRESSAVG: 7578000 0.105727 -38.6825 -14.8066 -38.9275 -2.99818 7.8952 -15.08 7.97035 36.3232 TIMING: 7578000 CPU: 19947.4, 0.00256625/step Wall: 19947.4, 0.00256625/step, 1.72652 hours remaining, 208.812500 MB of memory in use. ENERGY: 7578000 559.9113 1773.1849 1679.6420 106.1340 -212296.6458 18192.6916 0.0000 0.0000 34712.8957 -155272.1863 301.0482 -189985.0820 -155181.5164 299.6269 51.4764 82.9308 560993.6518 11.0806 11.1436 PRESSURE: 7579000 -191.495 -61.4417 -205.278 -61.4417 29.9302 12.3752 -205.278 12.3745 131.572 GPRESSURE: 7579000 -127.635 -41.0077 -163.388 23.118 72.8085 88.0142 -256.983 -32.8819 127.63 PRESSAVG: 7579000 23.6766 -5.77632 -18.1595 -5.77637 -5.16789 4.27444 -18.1594 4.27444 -0.309296 GPRESSAVG: 7579000 23.7157 -6.36041 -18.4538 -5.11025 -5.11151 4.50432 -17.9082 4.18416 -0.088165 TIMING: 7579000 CPU: 19950, 0.00257278/step Wall: 19950, 0.00257278/step, 1.73019 hours remaining, 208.812500 MB of memory in use. ENERGY: 7579000 607.8639 1799.2450 1710.6127 103.9792 -212178.6448 18285.8635 0.0000 0.0000 34435.3215 -155235.7589 298.6410 -189671.0805 -155140.9964 299.1968 -9.9976 24.2679 562169.6391 6.0665 6.1720 PRESSURE: 7580000 -70.0824 -288.559 -44.7525 -288.558 32.9175 -146.662 -44.752 -146.663 -239.464 GPRESSURE: 7580000 -79.5701 -275.891 13.9919 -273.555 111.008 -89.5177 -55.3688 -173.177 -219.184 PRESSAVG: 7580000 0.0740918 -8.93196 3.383 -8.93199 34.3918 -16.29 3.38301 -16.2899 -39.23 GPRESSAVG: 7580000 -0.0676123 -8.49387 3.3074 -9.68108 34.7111 -16.687 3.51748 -15.9234 -39.5173 TIMING: 7580000 CPU: 19952.6, 0.00259306/step Wall: 19952.6, 0.00259306/step, 1.74311 hours remaining, 208.812500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7580000 571.0445 1845.7642 1691.7903 99.2134 -212006.8882 18193.6319 0.0000 0.0000 34590.6047 -155014.8393 299.9877 -189605.4439 -154922.6178 299.9195 -92.2096 -62.5818 562405.6958 -1.5881 -1.6246 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7580000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7580000 WRITING COORDINATES TO RESTART FILE AT STEP 7580000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7580000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 19956.5 LDB: ============== END OF LOAD BALANCING =============== 19956.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19956.5 LDB: ============= START OF LOAD BALANCING ============== 19956.8 LDB: Largest compute 5795 load 0.019221 is 16.1% of average load 0.119734 LDB: Average compute 0.001329 is 1.1% of average load 0.119734 LDB: TIME 19956.8 LOAD: AVG 0.119734 MAX 0.163439 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.359 MB LDB: TIME 19956.8 LOAD: AVG 0.119734 MAX 0.163439 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.434 MB LDB: TIME 19956.8 LOAD: AVG 0.119734 MAX 0.163439 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.434 MB LDB: ============== END OF LOAD BALANCING =============== 19956.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19956.8 PRESSURE: 7581000 -55.7236 35.0455 -54.48 35.0453 52.8003 148.578 -54.4794 148.58 -72.2602 GPRESSURE: 7581000 -21.282 -158.97 -108.432 111.694 109.053 220.899 -43.0904 165.984 -63.1713 PRESSAVG: 7581000 45.0764 13.0849 -18.3951 13.0849 7.14057 -3.01307 -18.3952 -3.01309 -40.1685 GPRESSAVG: 7581000 45.3576 12.504 -17.705 13.6536 6.96736 -3.30376 -18.6466 -3.38069 -40.1528 TIMING: 7581000 CPU: 19955.2, 0.00264212/step Wall: 19955.2, 0.00264212/step, 1.77536 hours remaining, 209.156250 MB of memory in use. ENERGY: 7581000 607.6497 1805.5468 1702.5480 108.9009 -212166.6705 18345.0278 0.0000 0.0000 34601.6040 -154995.3935 300.0831 -189596.9974 -154902.2793 300.3241 -25.0612 8.1999 563245.9649 4.0161 4.0574 PRESSURE: 7582000 99.9285 35.2939 -15.9878 35.2934 -176.907 112.291 -15.9882 112.292 157.626 GPRESSURE: 7582000 123.554 68.5806 -42.4041 73.0477 -111.002 70.7115 -29.1749 141.717 174.462 PRESSAVG: 7582000 -15.4646 7.99116 -24.2081 7.99115 -16.3829 10.7689 -24.2081 10.7689 24.9937 GPRESSAVG: 7582000 -15.2312 8.12448 -24.4662 7.89484 -16.5181 10.7486 -24.422 11.1946 25.086 TIMING: 7582000 CPU: 19957.8, 0.00256282/step Wall: 19957.8, 0.00256282/step, 1.72136 hours remaining, 209.156250 MB of memory in use. ENERGY: 7582000 600.3138 1788.3339 1724.2026 96.7274 -212445.6146 18276.5716 0.0000 0.0000 34633.9449 -155325.5205 300.3635 -189959.4654 -155229.2051 299.3731 26.8825 62.3380 562033.6848 -2.2846 -2.2211 PRESSURE: 7583000 -25.0259 138.888 108.861 138.889 -239.123 127.529 108.86 127.529 -58.9616 GPRESSURE: 7583000 -55.7598 71.3289 146.242 258.886 -103.337 60.9091 99.4134 181.727 -64.9326 PRESSAVG: 7583000 0.0387002 -7.14391 2.63397 -7.14387 -16.3669 52.7993 2.63398 52.7993 15.6106 GPRESSAVG: 7583000 0.0965623 -7.11833 2.44331 -7.34615 -15.9741 52.9219 2.83432 52.5942 15.3936 TIMING: 7583000 CPU: 19960.3, 0.00256826/step Wall: 19960.3, 0.00256826/step, 1.7243 hours remaining, 209.156250 MB of memory in use. ENERGY: 7583000 561.5271 1810.2871 1702.2608 94.1441 -212552.9264 18211.1128 0.0000 0.0000 34581.0903 -155592.5043 299.9051 -190173.5946 -155501.2213 298.7455 -107.7035 -74.6766 562800.1396 -0.2392 -0.1613 PRESSURE: 7584000 307.478 59.2022 85.1334 59.2026 347.103 -62.0705 85.134 -62.0684 -110.965 GPRESSURE: 7584000 319.545 98.0019 90.7945 56.5098 418.25 -87.6735 47.9597 19.9065 -96.9431 PRESSAVG: 7584000 -11.9854 1.00684 19.2598 1.00683 -17.688 9.57031 19.2598 9.57034 31.4194 GPRESSAVG: 7584000 -12.0583 1.42953 19.4531 1.16136 -17.8107 9.73427 18.7983 9.52453 31.6121 TIMING: 7584000 CPU: 19962.9, 0.0025641/step Wall: 19962.9, 0.0025641/step, 1.7208 hours remaining, 209.156250 MB of memory in use. ENERGY: 7584000 575.3973 1771.6128 1721.3490 100.1144 -212835.0453 18583.0553 0.0000 0.0000 34117.3599 -155966.1566 295.8834 -190083.5165 -155869.9375 297.4544 181.2055 213.6174 560344.8008 0.5820 0.5810 LDB: ============= START OF LOAD BALANCING ============== 19966.8 LDB: ============== END OF LOAD BALANCING =============== 19966.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19966.8 LDB: ============= START OF LOAD BALANCING ============== 19967.1 LDB: Largest compute 5795 load 0.021236 is 17.8% of average load 0.119585 LDB: Average compute 0.001344 is 1.1% of average load 0.119585 LDB: TIME 19967.1 LOAD: AVG 0.119585 MAX 0.166968 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.941 MB LDB: TIME 19967.1 LOAD: AVG 0.119585 MAX 0.166968 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.008 MB LDB: TIME 19967.1 LOAD: AVG 0.119585 MAX 0.166968 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.008 MB LDB: ============== END OF LOAD BALANCING =============== 19967.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19967.1 PRESSURE: 7585000 -33.8411 -124.153 12.4597 -124.153 -220.805 18.5478 12.4597 18.5485 -28.6489 GPRESSURE: 7585000 -22.6915 -39.8027 46.5585 -140.554 -149.966 20.138 7.52752 45.5201 -12.0159 PRESSAVG: 7585000 -6.28715 10.4581 -31.9018 10.4581 40.9019 17.4867 -31.9017 17.4868 -43.6546 GPRESSAVG: 7585000 -6.18022 10.2906 -32.0276 10.205 40.6002 17.4876 -31.738 17.4709 -43.7689 TIMING: 7585000 CPU: 19965.5, 0.00257106/step Wall: 19965.5, 0.00257106/step, 1.72475 hours remaining, 209.171875 MB of memory in use. ENERGY: 7585000 624.7887 1778.0806 1729.7227 104.0696 -212753.6311 18319.5195 0.0000 0.0000 34457.8078 -155739.6422 298.8360 -190197.4501 -155651.1776 297.9806 -94.4317 -61.5578 562648.0362 -3.0133 -3.1163 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7585000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7585000 WRITING COORDINATES TO RESTART FILE AT STEP 7585000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7585000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7586000 -235.449 62.7385 -26.9177 62.7381 -172.242 20.7831 -26.9169 20.7843 -53.1714 GPRESSURE: 7586000 -222.657 109.632 -60.2859 20.374 -154.44 55.7431 -62.1416 82.76 14.0679 PRESSAVG: 7586000 32.5355 -12.1674 13.3732 -12.1674 -25.4583 -3.36174 13.3732 -3.36175 -5.24781 GPRESSAVG: 7586000 32.6102 -12.5717 13.2076 -12.4012 -25.5435 -3.4595 13.4159 -3.43141 -5.51573 TIMING: 7586000 CPU: 19968.1, 0.00259846/step Wall: 19968.1, 0.00259846/step, 1.74241 hours remaining, 209.171875 MB of memory in use. ENERGY: 7586000 679.2940 1735.0423 1718.7365 94.2732 -212416.3353 18300.6559 0.0000 0.0000 34380.8941 -155507.4392 298.1689 -189888.3333 -155416.2711 298.8567 -153.6208 -121.0099 562713.6484 0.6098 0.5170 PRESSURE: 7587000 -119.578 -48.8103 37.7698 -48.8104 -137.68 -79.2889 37.7697 -79.2871 -19.8314 GPRESSURE: 7587000 -81.6762 -72.9932 4.00436 -45.682 -76.0706 -59.3019 4.44263 -84.7284 -14.8648 PRESSAVG: 7587000 -35.537 18.4736 11.4013 18.4736 8.95537 21.7019 11.4014 21.7019 24.5153 GPRESSAVG: 7587000 -35.6084 18.658 11.2828 18.5155 8.95108 21.735 11.435 22.1293 24.627 TIMING: 7587000 CPU: 19970.6, 0.00257141/step Wall: 19970.6, 0.00257141/step, 1.72356 hours remaining, 209.171875 MB of memory in use. ENERGY: 7587000 607.0219 1730.5161 1735.7081 106.2193 -212278.4737 18050.7522 0.0000 0.0000 34560.5997 -155487.6564 299.7274 -190048.2562 -155400.4714 298.8435 -92.3629 -57.5372 560485.8697 -0.6888 -0.6768 PRESSURE: 7588000 139.284 -170.07 80.4575 -170.07 -20.6114 87.1136 80.4576 87.1143 -190.779 GPRESSURE: 7588000 196.433 -123.365 163.002 -137.174 12.1447 40.0537 59.062 67.4516 -163.874 PRESSAVG: 7588000 4.25484 6.94636 2.06385 6.94636 5.15933 -17.0166 2.06388 -17.0166 -10.7079 GPRESSAVG: 7588000 4.29646 6.90001 2.42924 7.03993 5.48449 -16.6634 1.82508 -17.3429 -10.7764 TIMING: 7588000 CPU: 19973.2, 0.0025662/step Wall: 19973.2, 0.0025662/step, 1.71935 hours remaining, 209.171875 MB of memory in use. ENERGY: 7588000 625.9593 1785.5073 1712.9268 109.2606 -212323.2793 18140.0557 0.0000 0.0000 34331.8004 -155617.7691 297.7432 -189949.5695 -155517.3437 299.1988 -24.0353 14.9009 560911.7901 -0.4313 -0.3318 LDB: ============= START OF LOAD BALANCING ============== 19977.1 LDB: ============== END OF LOAD BALANCING =============== 19977.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19977.1 LDB: ============= START OF LOAD BALANCING ============== 19977.4 LDB: Largest compute 5795 load 0.020776 is 17.4% of average load 0.119646 LDB: Average compute 0.001349 is 1.1% of average load 0.119646 LDB: TIME 19977.4 LOAD: AVG 0.119646 MAX 0.16457 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.328 MB LDB: TIME 19977.4 LOAD: AVG 0.119646 MAX 0.16457 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.367 MB LDB: TIME 19977.4 LOAD: AVG 0.119646 MAX 0.16457 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.367 MB LDB: ============== END OF LOAD BALANCING =============== 19977.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19977.4 PRESSURE: 7589000 314.65 32.6275 65.0008 32.6284 90.0977 -122.771 64.9993 -122.771 -108.227 GPRESSURE: 7589000 316.681 69.4528 8.76454 -52.6225 86.0932 -138.382 97.1674 -42.5502 -19.1591 PRESSAVG: 7589000 26.8089 12.5171 3.62916 12.5171 11.4461 -0.892869 3.62915 -0.892844 -37.1828 GPRESSAVG: 7589000 26.7564 12.6925 3.37152 12.3179 11.5544 -1.10515 4.21976 -0.812565 -37.0704 TIMING: 7589000 CPU: 19975.8, 0.00258366/step Wall: 19975.8, 0.00258366/step, 1.73033 hours remaining, 208.125000 MB of memory in use. ENERGY: 7589000 602.9076 1780.5738 1677.6184 92.4410 -212920.4790 18666.0543 0.0000 0.0000 34411.6758 -155689.2080 298.4359 -190100.8838 -155600.5448 298.4174 98.8402 127.8718 561499.6629 0.3574 0.4135 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7590000 WRITING COORDINATES TO RESTART FILE AT STEP 7590000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7590000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7590000 -138.396 -215.026 30.0089 -215.025 206.957 33.6282 30.0088 33.6277 -65.8095 GPRESSURE: 7590000 -113.715 -176.775 44.5418 -191.029 241.833 4.29263 72.0949 81.8069 -17.9228 PRESSAVG: 7590000 5.20441 16.3888 -6.23398 16.3888 10.3456 1.58731 -6.23395 1.58727 -18.1999 GPRESSAVG: 7590000 5.5106 16.7657 -6.39576 16.0674 10.1263 1.83678 -6.0693 1.43346 -18.1128 TIMING: 7590000 CPU: 19978.4, 0.002591/step Wall: 19978.4, 0.002591/step, 1.73453 hours remaining, 208.328125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7590000 607.1437 1813.7689 1664.8164 97.7541 -212262.5694 18483.2360 0.0000 0.0000 34331.8463 -155264.0041 297.7436 -189595.8504 -155166.1564 298.9067 0.9174 36.7319 562746.9168 -0.8833 -0.8253 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7590000 PRESSURE: 7591000 26.1048 -172.265 33.6033 -172.265 -77.4058 86.8816 33.6025 86.8821 -207.255 GPRESSURE: 7591000 62.5176 -170.289 -1.34961 -141.808 26.7346 157.815 88.5172 80.9062 -243.882 PRESSAVG: 7591000 -37.9668 4.22043 -2.6348 4.22041 30.3388 52.4697 -2.63479 52.4697 2.39663 GPRESSAVG: 7591000 -38.0777 4.375 -3.05246 3.97299 30.3628 52.2245 -2.28714 52.6625 2.55351 TIMING: 7591000 CPU: 19980.9, 0.00256796/step Wall: 19980.9, 0.00256796/step, 1.71839 hours remaining, 208.328125 MB of memory in use. ENERGY: 7591000 588.3549 1803.5711 1734.1558 109.4346 -211606.4495 18044.9787 0.0000 0.0000 34265.6653 -155060.2890 297.1696 -189325.9543 -154975.6746 299.4354 -86.1853 -51.5432 563575.0796 -1.7438 -1.7204 PRESSURE: 7592000 -64.6772 107.13 -48.757 107.13 -244.717 -135.017 -48.7567 -135.018 -99.4309 GPRESSURE: 7592000 -7.63923 27.8671 -52.7358 169.818 -208.081 -162.452 -53.4538 -32.6145 -105.253 PRESSAVG: 7592000 -5.11909 0.500792 28.7715 0.500778 -4.95852 -30.2272 28.7715 -30.2272 21.2587 GPRESSAVG: 7592000 -5.38282 0.541739 29.1642 0.782571 -4.48865 -30.2191 28.0479 -30.0801 20.778 TIMING: 7592000 CPU: 19983.5, 0.00256955/step Wall: 19983.5, 0.00256955/step, 1.71875 hours remaining, 208.734375 MB of memory in use. ENERGY: 7592000 616.5422 1741.2159 1671.0308 101.2323 -212092.0463 18166.4519 0.0000 0.0000 34549.0233 -155246.5500 299.6270 -189795.5732 -155159.0884 299.8407 -136.2751 -106.9912 562265.1413 3.7270 3.6355 LDB: ============= START OF LOAD BALANCING ============== 19987.4 LDB: ============== END OF LOAD BALANCING =============== 19987.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19987.4 LDB: ============= START OF LOAD BALANCING ============== 19987.7 LDB: Largest compute 5795 load 0.020010 is 16.7% of average load 0.119628 LDB: Average compute 0.001341 is 1.1% of average load 0.119628 LDB: TIME 19987.7 LOAD: AVG 0.119628 MAX 0.167313 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.156 MB LDB: TIME 19987.7 LOAD: AVG 0.119628 MAX 0.167313 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.191 MB LDB: TIME 19987.7 LOAD: AVG 0.119628 MAX 0.167313 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.191 MB LDB: ============== END OF LOAD BALANCING =============== 19987.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19987.7 PRESSURE: 7593000 45.912 49.7266 -65.7548 49.7269 -287.838 -89.7574 -65.7555 -89.7582 -82.4646 GPRESSURE: 7593000 91.125 31.5686 -36.72 96.4795 -236.822 -107.259 -63.697 -15.0609 -80.0317 PRESSAVG: 7593000 -0.131121 20.1619 -6.97195 20.162 -14.1624 7.83896 -6.97194 7.83892 10.0342 GPRESSAVG: 7593000 0.040422 19.9745 -6.53998 20.4367 -14.4229 7.66038 -7.20163 7.40134 10.1397 TIMING: 7593000 CPU: 19986.1, 0.00257907/step Wall: 19986.1, 0.00257907/step, 1.72439 hours remaining, 208.691406 MB of memory in use. ENERGY: 7593000 634.5566 1778.8936 1689.6265 98.2180 -212043.8338 18108.3081 0.0000 0.0000 34703.6116 -155030.6194 300.9677 -189734.2310 -154943.7181 299.1011 -108.1301 -75.2428 562384.0154 -1.4198 -1.4143 PRESSURE: 7594000 19.6709 -43.8561 -25.9344 -43.8552 -273.272 -6.25933 -25.9344 -6.25968 10.4162 GPRESSURE: 7594000 57.426 -79.3882 43.2411 10.0172 -231.423 -82.7439 -68.0328 -15.8965 35.2052 PRESSAVG: 7594000 26.3546 8.15925 -9.28594 8.15925 1.9941 4.30764 -9.28591 4.3076 -19.6861 GPRESSAVG: 7594000 26.3494 8.05235 -9.58904 7.968 2.10477 3.99073 -9.25918 4.29811 -19.6994 TIMING: 7594000 CPU: 19988.7, 0.00257338/step Wall: 19988.7, 0.00257338/step, 1.71987 hours remaining, 208.894531 MB of memory in use. ENERGY: 7594000 589.2782 1802.0926 1690.2048 96.5203 -211972.5295 18131.7244 0.0000 0.0000 34428.9154 -155233.7937 298.5854 -189662.7092 -155145.2506 299.8365 -81.0617 -46.2639 562347.0350 2.8875 2.9183 PRESSURE: 7595000 -108.278 28.6434 -98.7541 28.6428 78.9501 -88.1502 -98.754 -88.1513 -96.9908 GPRESSURE: 7595000 -119.988 41.8286 -149.892 -33.974 78.8254 -38.3198 -29.0285 -163.758 -1.90244 PRESSAVG: 7595000 47.2927 1.38994 -60.685 1.38991 -1.38387 1.82902 -60.685 1.82904 -31.1608 GPRESSAVG: 7595000 47.1766 1.33879 -60.8397 1.27429 -1.23862 1.83561 -60.142 1.9147 -31.2193 TIMING: 7595000 CPU: 19991.2, 0.00257593/step Wall: 19991.2, 0.00257593/step, 1.72086 hours remaining, 208.894531 MB of memory in use. ENERGY: 7595000 571.2075 1759.6154 1690.8489 91.2214 -211867.6687 17970.6235 0.0000 0.0000 34528.2798 -155255.8722 299.4471 -189784.1520 -155162.5987 299.6922 -42.1063 -14.3549 561127.0535 4.9160 4.9063 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7595000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7595000 WRITING COORDINATES TO RESTART FILE AT STEP 7595000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7595000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7596000 -25.3839 -75.9783 26.7573 -75.9777 75.9308 -51.7586 26.7563 -51.7588 -179.391 GPRESSURE: 7596000 -10.1038 -55.8813 75.0506 -100.661 119.339 -7.95659 -25.4988 -72.5833 -137.219 PRESSAVG: 7596000 -21.0358 -32.3223 -7.9612 -32.3223 17.5474 10.3596 -7.9612 10.3596 1.22704 GPRESSAVG: 7596000 -21.2579 -32.0857 -7.54972 -32.5648 17.6423 10.5027 -7.93327 10.8922 1.31394 TIMING: 7596000 CPU: 19993.9, 0.00268328/step Wall: 19993.9, 0.00268328/step, 1.79183 hours remaining, 209.019531 MB of memory in use. ENERGY: 7596000 586.5797 1786.2375 1660.0762 98.0884 -211864.3623 18028.7174 0.0000 0.0000 34535.5268 -155169.1362 299.5100 -189704.6631 -155069.6062 299.2292 -42.9479 -9.3281 562416.5498 -0.7538 -0.7672 LDB: ============= START OF LOAD BALANCING ============== 19997.9 LDB: ============== END OF LOAD BALANCING =============== 19997.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19997.9 LDB: ============= START OF LOAD BALANCING ============== 19998.1 LDB: Largest compute 5795 load 0.021569 is 18.0% of average load 0.119689 LDB: Average compute 0.001349 is 1.1% of average load 0.119689 LDB: TIME 19998.1 LOAD: AVG 0.119689 MAX 0.167202 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 210.121 MB LDB: TIME 19998.1 LOAD: AVG 0.119689 MAX 0.167202 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.191 MB LDB: TIME 19998.1 LOAD: AVG 0.119689 MAX 0.167202 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.191 MB LDB: ============== END OF LOAD BALANCING =============== 19998.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19998.1 PRESSURE: 7597000 99.8814 160.273 125.175 160.274 283.429 123.516 125.174 123.515 320.225 GPRESSURE: 7597000 127.507 196.44 87.1127 185.892 328.085 124.475 189.374 65.9015 353.208 PRESSAVG: 7597000 -2.13487 -2.26266 10.6109 -2.26267 48.4517 18.6646 10.6109 18.6646 -21.7796 GPRESSAVG: 7597000 -2.21806 -2.30396 10.2243 -2.13315 48.6799 18.9111 10.7056 18.1784 -21.8067 TIMING: 7597000 CPU: 19996.5, 0.00258847/step Wall: 19996.5, 0.00258847/step, 1.7278 hours remaining, 210.625000 MB of memory in use. ENERGY: 7597000 609.0956 1769.6573 1716.6813 112.7221 -212637.3091 18585.9673 0.0000 0.0000 34624.3878 -155218.7976 300.2806 -189843.1854 -155124.9079 299.4997 234.5119 269.6002 560095.7528 8.1791 8.2184 PRESSURE: 7598000 117.177 -140.482 -146.178 -140.483 -152.322 79.3124 -146.179 79.3133 211.349 GPRESSURE: 7598000 124.547 -118.745 -178.946 -196.022 -104.727 111.295 -56.2802 45.3867 264.229 PRESSAVG: 7598000 -0.518618 -7.89303 -17.2508 -7.89302 -40.1793 3.99843 -17.2508 3.99848 43.3611 GPRESSAVG: 7598000 -0.414272 -7.8467 -17.4591 -7.8957 -40.4867 4.11532 -17.2862 3.91878 43.6403 TIMING: 7598000 CPU: 19999.1, 0.0025718/step Wall: 19999.1, 0.0025718/step, 1.71597 hours remaining, 210.625000 MB of memory in use. ENERGY: 7598000 619.0597 1749.1830 1694.9300 93.8055 -212335.5134 18231.2194 0.0000 0.0000 34621.9928 -155325.3229 300.2599 -189947.3158 -155233.7168 299.6258 58.7348 94.6830 560946.6262 0.8877 0.9131 PRESSURE: 7599000 -175.131 -54.9688 85.0401 -54.9688 -296.583 53.4692 85.0403 53.469 325.618 GPRESSURE: 7599000 -154.098 -119.922 -44.7351 -10.6464 -278.452 8.96163 103.412 13.7566 383.749 PRESSAVG: 7599000 2.37312 -13.628 4.42162 -13.628 8.15281 -39.8452 4.42166 -39.8452 28.0759 GPRESSAVG: 7599000 2.58323 -13.9415 4.70332 -13.3867 8.12776 -39.9655 4.53783 -39.7338 27.8932 TIMING: 7599000 CPU: 20001.7, 0.00256828/step Wall: 20001.7, 0.00256828/step, 1.7129 hours remaining, 210.625000 MB of memory in use. ENERGY: 7599000 582.4973 1815.0334 1727.1435 105.1399 -212464.8624 18303.1754 0.0000 0.0000 34465.9875 -155465.8854 298.9069 -189931.8729 -155377.4097 299.1525 -48.6986 -16.2669 562745.2927 12.8673 12.8681 PRESSURE: 7600000 -173.258 23.1253 -148.946 23.1253 -150.654 -70.8205 -148.947 -70.8211 -81.9252 GPRESSURE: 7600000 -184.584 -41.4377 -187.898 156.318 -106.04 -12.7318 -157.372 -125.128 -14.9077 PRESSAVG: 7600000 1.52183 15.5284 -14.6128 15.5284 20.7827 24.1641 -14.6128 24.1641 -33.3616 GPRESSAVG: 7600000 1.29801 15.4456 -14.2098 15.3548 21.1113 23.8124 -14.555 24.3001 -33.3839 TIMING: 7600000 CPU: 20004.2, 0.00257334/step Wall: 20004.2, 0.00257334/step, 1.71556 hours remaining, 210.625000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7600000 609.6789 1761.2515 1702.6868 94.8517 -212373.6030 18192.7031 0.0000 0.0000 34509.0498 -155503.3812 299.2804 -190012.4310 -155408.2708 299.3015 -135.2791 -101.8442 562684.0128 -3.6857 -3.6582 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7600000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7600000 WRITING COORDINATES TO RESTART FILE AT STEP 7600000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7600000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 20008.2 LDB: ============== END OF LOAD BALANCING =============== 20008.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20008.2 LDB: ============= START OF LOAD BALANCING ============== 20008.4 LDB: Largest compute 5795 load 0.020987 is 17.5% of average load 0.119665 LDB: Average compute 0.001350 is 1.1% of average load 0.119665 LDB: TIME 20008.5 LOAD: AVG 0.119665 MAX 0.168391 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.367 MB LDB: TIME 20008.5 LOAD: AVG 0.119665 MAX 0.168391 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.57 MB LDB: TIME 20008.5 LOAD: AVG 0.119665 MAX 0.168391 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.57 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20008.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20008.5 PRESSURE: 7601000 -43.6291 -93.1563 -95.4878 -93.1577 -21.9002 -140.302 -95.4894 -140.303 255.879 GPRESSURE: 7601000 -45.7512 -33.0091 -30.5176 -103.955 -6.55549 -167.423 -82.7538 -104.115 345.84 PRESSAVG: 7601000 40.9608 0.715842 -34.3705 0.715807 8.29941 -20.677 -34.3705 -20.677 -21.3685 GPRESSAVG: 7601000 41.1927 0.371261 -34.7258 0.830155 8.3513 -20.7061 -34.8307 -20.7841 -21.7121 TIMING: 7601000 CPU: 20006.8, 0.00261431/step Wall: 20006.8, 0.00261431/step, 1.74215 hours remaining, 209.410156 MB of memory in use. ENERGY: 7601000 624.3570 1801.6851 1686.6303 104.2679 -212531.2827 18467.5306 0.0000 0.0000 34412.5786 -155434.2333 298.4437 -189846.8119 -155340.1880 298.6557 63.4497 97.8443 562004.9904 9.2973 9.2773 PRESSURE: 7602000 -63.8866 -122.553 -22.579 -122.553 -217.951 59.653 -22.5786 59.6523 -39.8304 GPRESSURE: 7602000 -15.6944 -150.494 53.7629 -95.1728 -185.743 39.5601 -14.2569 21.3957 -7.50347 PRESSAVG: 7602000 -22.3024 0.669498 -26.167 0.669492 -9.84826 -1.98458 -26.167 -1.98463 28.7695 GPRESSAVG: 7602000 -22.4414 0.476369 -26.4256 0.679669 -9.74518 -1.86957 -26.0206 -1.63657 28.8506 TIMING: 7602000 CPU: 20009.4, 0.00255882/step Wall: 20009.4, 0.00255882/step, 1.70446 hours remaining, 209.718750 MB of memory in use. ENERGY: 7602000 606.9740 1761.5994 1710.6392 99.9832 -212212.3888 18063.4785 0.0000 0.0000 34533.6767 -155436.0378 299.4940 -189969.7145 -155338.7363 299.2108 -107.2225 -69.6470 561487.8015 -1.1270 -1.1120 PRESSURE: 7603000 65.6331 -150.754 35.0973 -150.754 308.967 151.699 35.0961 151.699 44.5791 GPRESSURE: 7603000 132.236 -264.892 93.9379 -142.474 292.942 127.6 -22.8698 147.365 104.13 PRESSAVG: 7603000 27.3955 -2.18547 17.3707 -2.18548 -40.381 2.60612 17.3707 2.60612 19.7215 GPRESSAVG: 7603000 27.608 -1.73042 17.3048 -2.57179 -40.2194 2.93713 17.0317 2.25396 19.4037 TIMING: 7603000 CPU: 20012, 0.00256198/step Wall: 20012, 0.00256198/step, 1.70585 hours remaining, 209.718750 MB of memory in use. ENERGY: 7603000 592.6260 1789.6089 1707.0662 93.2798 -212428.5989 18431.0822 0.0000 0.0000 34375.1808 -155439.7550 298.1194 -189814.9357 -155354.0314 299.4927 139.7264 176.4359 560799.8890 2.2453 2.2641 PRESSURE: 7604000 199.768 -88.577 -104.86 -88.5779 -260.122 -24.3452 -104.861 -24.3469 208.784 GPRESSURE: 7604000 217.979 -110.388 -90.1491 -50.024 -216.381 -44.8815 -31.7036 -39.8631 243.114 PRESSAVG: 7604000 13.8403 14.8194 22.6275 14.8194 -34.2465 3.35584 22.6275 3.35585 31.7912 GPRESSAVG: 7604000 13.932 14.6573 22.5221 15.0608 -34.461 3.35177 22.8331 3.51936 32.3017 TIMING: 7604000 CPU: 20014.5, 0.00256713/step Wall: 20014.5, 0.00256713/step, 1.70856 hours remaining, 209.863281 MB of memory in use. ENERGY: 7604000 616.4868 1849.1680 1711.0690 92.6545 -212700.1071 18436.3023 0.0000 0.0000 34757.1659 -155237.2606 301.4322 -189994.4266 -155142.8625 299.2063 49.4763 81.5705 560985.8245 3.7950 3.9242 LDB: ============= START OF LOAD BALANCING ============== 20018.5 LDB: ============== END OF LOAD BALANCING =============== 20018.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20018.5 LDB: ============= START OF LOAD BALANCING ============== 20018.7 LDB: Largest compute 5795 load 0.021443 is 17.9% of average load 0.119609 LDB: Average compute 0.001349 is 1.1% of average load 0.119609 LDB: TIME 20018.7 LOAD: AVG 0.119609 MAX 0.166276 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.387 MB LDB: TIME 20018.7 LOAD: AVG 0.119609 MAX 0.166276 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.391 MB LDB: TIME 20018.7 LOAD: AVG 0.119609 MAX 0.166276 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.391 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20018.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20018.7 PRESSURE: 7605000 21.1537 -104.06 61.4657 -104.06 -41.4278 15.3849 61.4659 15.3846 133.805 GPRESSURE: 7605000 127.586 -103.365 135.534 -64.7947 -10.1044 51.2677 -25.3593 -2.84349 106.172 PRESSAVG: 7605000 13.007 21.4781 -62.0959 21.4781 -8.68553 12.4573 -62.0959 12.4572 -11.1728 GPRESSAVG: 7605000 12.9758 21.5658 -62.4255 21.4061 -8.53073 12.2746 -62.3046 12.3802 -11.3476 TIMING: 7605000 CPU: 20017.1, 0.00258036/step Wall: 20017.1, 0.00258036/step, 1.71666 hours remaining, 208.382812 MB of memory in use. ENERGY: 7605000 569.3098 1795.7989 1691.5702 102.0709 -212548.0972 18381.9018 0.0000 0.0000 34460.8309 -155546.6148 298.8622 -190007.4457 -155449.1292 299.1804 37.8436 74.5512 561165.1392 -2.2838 -2.3008 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7605000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7605000 WRITING COORDINATES TO RESTART FILE AT STEP 7605000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7605000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7606000 -159.539 110.142 230.993 110.143 166.234 -33.7542 230.993 -33.7536 -101.788 GPRESSURE: 7606000 -83.9411 145.731 117.817 95.6711 222.154 16.7808 270.787 -123.147 -131.711 PRESSAVG: 7606000 24.3197 -17.2981 -27.9667 -17.2981 6.35172 -3.75594 -27.9667 -3.75587 -26.3609 GPRESSAVG: 7606000 24.2951 -17.7579 -27.6387 -16.6219 6.35973 -3.64184 -28.095 -3.31461 -26.3425 TIMING: 7606000 CPU: 20019.7, 0.00257918/step Wall: 20019.7, 0.00257918/step, 1.71516 hours remaining, 208.843750 MB of memory in use. ENERGY: 7606000 606.5818 1798.7866 1701.7226 111.9687 -212546.7281 18398.8596 0.0000 0.0000 34552.7451 -155376.0636 299.6593 -189928.8087 -155285.4653 298.7965 -31.6978 2.1674 560913.8381 1.4368 1.4374 PRESSURE: 7607000 100.062 -75.1738 -141.039 -75.1745 -67.9596 25.7271 -141.04 25.7266 -150.269 GPRESSURE: 7607000 120.684 -59.8971 -81.9787 -118.623 -81.4178 104.876 -158.412 -17.748 -54.2349 PRESSAVG: 7607000 -6.33138 -13.6773 -29.6476 -13.6773 12.5457 -32.4226 -29.6476 -32.4226 -3.87039 GPRESSAVG: 7607000 -6.10141 -13.0725 -29.2606 -14.5412 12.4895 -32.239 -29.0514 -32.8319 -3.87139 TIMING: 7607000 CPU: 20022.3, 0.00257104/step Wall: 20022.3, 0.00257104/step, 1.70903 hours remaining, 208.863281 MB of memory in use. ENERGY: 7607000 654.2434 1728.8693 1696.4527 96.7871 -212084.1499 18194.1249 0.0000 0.0000 34391.5633 -155322.1092 298.2615 -189713.6725 -155226.5748 299.5581 -39.3886 -4.9895 563066.1000 0.7813 0.8389 PRESSURE: 7608000 58.3876 -132.598 154.356 -132.598 220.402 -9.3784 154.356 -9.37876 243.934 GPRESSURE: 7608000 85.1295 -54.1634 143.025 -163.742 244.549 43.3554 128.29 -15.3689 299.553 PRESSAVG: 7608000 -1.87107 35.7558 5.05912 35.7558 2.18921 10.4563 5.05913 10.4563 15.3246 GPRESSAVG: 7608000 -1.70235 35.9738 4.83735 35.6869 2.16868 10.467 4.54481 10.694 15.2812 TIMING: 7608000 CPU: 20024.8, 0.00256612/step Wall: 20024.8, 0.00256612/step, 1.70504 hours remaining, 208.863281 MB of memory in use. ENERGY: 7608000 575.0445 1784.2390 1686.1411 103.6280 -212601.7763 18635.1687 0.0000 0.0000 34322.0942 -155495.4608 297.6590 -189817.5550 -155402.9553 298.9970 174.2411 209.7437 561264.4682 5.2142 5.2492 LDB: ============= START OF LOAD BALANCING ============== 20028.8 LDB: ============== END OF LOAD BALANCING =============== 20028.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20028.8 LDB: ============= START OF LOAD BALANCING ============== 20029 LDB: Largest compute 5795 load 0.021969 is 18.4% of average load 0.119612 LDB: Average compute 0.001347 is 1.1% of average load 0.119612 LDB: TIME 20029 LOAD: AVG 0.119612 MAX 0.16628 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.852 MB LDB: TIME 20029 LOAD: AVG 0.119612 MAX 0.16628 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.855 MB LDB: TIME 20029 LOAD: AVG 0.119612 MAX 0.16628 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.855 MB LDB: ============== END OF LOAD BALANCING =============== 20029 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20029 PRESSURE: 7609000 24.7354 43.5686 -156.911 43.5686 -66.4856 41.4767 -156.911 41.4775 -84.9288 GPRESSURE: 7609000 97.9716 15.7847 -108.543 87.7534 -44.3581 48.5705 -217.311 116.723 -83.1746 PRESSAVG: 7609000 -11.51 11.136 -9.91114 11.136 3.80698 -2.29348 -9.91114 -2.29354 13.1757 GPRESSAVG: 7609000 -11.564 10.7713 -10.2473 11.2557 3.72688 -2.24146 -9.36514 -1.87696 13.1938 TIMING: 7609000 CPU: 20027.4, 0.0025836/step Wall: 20027.4, 0.0025836/step, 1.71594 hours remaining, 208.328125 MB of memory in use. ENERGY: 7609000 626.9847 1780.4994 1701.8315 99.5691 -212228.1001 18153.2661 0.0000 0.0000 34644.9216 -155221.0276 300.4587 -189865.9493 -155121.5588 299.2402 -42.2263 -9.8537 562152.0597 1.8242 1.7856 PRESSURE: 7610000 148.174 42.4271 -175.45 42.4255 -185.095 51.3086 -175.45 51.3088 -27.1464 GPRESSURE: 7610000 135.982 -3.99047 -136.652 51.5794 -123.661 111.257 -146.713 74.1412 26.0511 PRESSAVG: 7610000 -7.24625 7.68668 0.0452863 7.68664 -0.524748 19.022 0.0453133 19.022 15.9228 GPRESSAVG: 7610000 -7.39167 7.39135 0.736779 7.90532 -0.321061 18.8672 -0.277751 18.7138 15.8564 TIMING: 7610000 CPU: 20030, 0.00257566/step Wall: 20030, 0.00257566/step, 1.70995 hours remaining, 208.328125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7610000 588.5753 1771.1174 1687.3174 96.7442 -211836.3522 18219.1319 0.0000 0.0000 34581.3467 -154892.1193 299.9074 -189473.4659 -154799.9569 300.1184 -21.3558 12.7906 562711.4187 2.7173 2.7146 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7610000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7610000 WRITING COORDINATES TO RESTART FILE AT STEP 7610000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7610000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7611000 121.07 -38.3297 6.52176 -38.3303 -330.621 163.979 6.52293 163.981 -211.874 GPRESSURE: 7611000 119.388 -52.1268 56.4394 10.1227 -263.815 129.799 22.0093 85.6768 -178.154 PRESSAVG: 7611000 3.53135 -33.869 10.2266 -33.869 -9.13274 -10.5906 10.2266 -10.5906 10.0543 GPRESSAVG: 7611000 3.39221 -34.0232 9.69281 -33.6405 -9.27809 -10.728 10.1305 -10.7891 10.2425 TIMING: 7611000 CPU: 20032.7, 0.00273602/step Wall: 20032.7, 0.00273602/step, 1.81565 hours remaining, 208.398438 MB of memory in use. ENERGY: 7611000 612.9408 1794.5812 1714.0545 105.3798 -212349.9766 18023.5981 0.0000 0.0000 34551.9726 -155547.4496 299.6526 -190099.4222 -155454.7674 299.9996 -140.4752 -107.5269 560503.6398 1.4843 1.4522 PRESSURE: 7612000 43.7216 -97.4222 -115.068 -97.4223 12.0002 118.673 -115.068 118.673 63.6443 GPRESSURE: 7612000 61.2938 -56.2423 -103.73 -129.355 56.3165 63.4228 -60.2141 154.218 101.448 PRESSAVG: 7612000 -67.0725 17.4459 13.001 17.4459 49.1052 18.887 13.001 18.887 21.4228 GPRESSAVG: 7612000 -67.0288 17.8459 13.2225 17.1597 49.1177 18.589 13.2543 19.1503 21.4887 TIMING: 7612000 CPU: 20035.3, 0.00257328/step Wall: 20035.3, 0.00257328/step, 1.70695 hours remaining, 208.398438 MB of memory in use. ENERGY: 7612000 574.7249 1808.0056 1679.3310 90.9740 -212407.1635 18155.4881 0.0000 0.0000 34633.3735 -155465.2664 300.3586 -190098.6399 -155375.6708 298.7987 39.7887 73.0194 560391.7192 1.1518 1.1925 LDB: ============= START OF LOAD BALANCING ============== 20039.2 LDB: ============== END OF LOAD BALANCING =============== 20039.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20039.2 LDB: ============= START OF LOAD BALANCING ============== 20039.5 LDB: Largest compute 5795 load 0.020713 is 17.3% of average load 0.119637 LDB: Average compute 0.001349 is 1.1% of average load 0.119637 LDB: TIME 20039.5 LOAD: AVG 0.119637 MAX 0.166933 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.844 MB LDB: TIME 20039.5 LOAD: AVG 0.119637 MAX 0.166933 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.051 MB LDB: TIME 20039.5 LOAD: AVG 0.119637 MAX 0.166933 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.051 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20039.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20039.5 PRESSURE: 7613000 -160.199 -23.4762 -68.2973 -23.476 -57.6031 -13.3336 -68.2971 -13.3332 -65.0321 GPRESSURE: 7613000 -91.3287 -26.5081 -78.0264 -45.488 -46.4636 -13.1189 -39.1578 11.2991 -37.5042 PRESSAVG: 7613000 -8.24361 7.50564 -16.8067 7.50563 0.411331 -0.735392 -16.8067 -0.735383 37.1759 GPRESSAVG: 7613000 -8.03865 7.34811 -16.817 7.87905 0.305599 -0.542859 -17.0788 -0.98121 37.0977 TIMING: 7613000 CPU: 20037.9, 0.00258687/step Wall: 20037.9, 0.00258687/step, 1.71524 hours remaining, 206.902344 MB of memory in use. ENERGY: 7613000 623.7516 1763.1640 1702.4304 105.5350 -212159.8496 18026.0449 0.0000 0.0000 34545.9500 -155392.9737 299.6004 -189938.9237 -155300.5388 299.3383 -94.2781 -58.4322 560237.3557 9.7812 9.7882 PRESSURE: 7614000 -87.1719 1.62587 -13.3618 1.62488 60.0351 25.5855 -13.3605 25.5845 -156.003 GPRESSURE: 7614000 -112.264 13.612 29.0052 107.339 82.9606 15.9075 -16.7578 32.8407 -57.1256 PRESSAVG: 7614000 -0.708748 -30.3698 -18.0851 -30.3697 -11.6152 0.369141 -18.0851 0.369154 7.39683 GPRESSAVG: 7614000 -0.294859 -30.3513 -18.0115 -30.409 -12.0324 0.265359 -17.6983 0.521054 7.17374 TIMING: 7614000 CPU: 20040.4, 0.00256607/step Wall: 20040.4, 0.00256607/step, 1.70074 hours remaining, 207.140625 MB of memory in use. ENERGY: 7614000 608.3512 1762.0352 1722.1249 109.6233 -212036.7568 18079.5293 0.0000 0.0000 34564.1079 -155190.9849 299.7579 -189755.0928 -155100.1861 299.6820 -61.0466 -28.8096 561211.8208 -1.6424 -1.7178 PRESSURE: 7615000 127.1 -136.521 24.4704 -136.521 -14.5475 -60.4225 24.4717 -60.4222 -70.2447 GPRESSURE: 7615000 145.75 -165.06 1.0195 -109.075 12.9509 10.6474 21.0874 -12.3176 -20.2666 PRESSAVG: 7615000 17.7433 -19.1366 -10.4686 -19.1366 -1.03784 15.5984 -10.4686 15.5984 -29.2473 GPRESSAVG: 7615000 17.4973 -19.1096 -10.447 -19.4306 -0.96774 15.4708 -10.5796 15.4864 -28.9493 TIMING: 7615000 CPU: 20043, 0.00257788/step Wall: 20043, 0.00257788/step, 1.70785 hours remaining, 207.140625 MB of memory in use. ENERGY: 7615000 610.7762 1794.2715 1713.0383 104.6980 -212288.7554 18232.7428 0.0000 0.0000 34522.4156 -155310.8129 299.3963 -189833.2286 -155217.4297 299.9800 14.1027 46.1449 561647.1628 -4.1806 -4.1399 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7615000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7615000 WRITING COORDINATES TO RESTART FILE AT STEP 7615000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7615000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7616000 15.8466 241.165 -20.6734 241.165 96.6431 26.5845 -20.6736 26.5845 -148.836 GPRESSURE: 7616000 32.2151 235.67 -90.4632 187.612 150.937 89.8272 18.9035 -39.0241 -123.213 PRESSAVG: 7616000 9.56084 -65.5598 33.3072 -65.5598 -7.92842 -16.3082 33.3072 -16.3082 8.95629 GPRESSAVG: 7616000 9.63871 -65.549 33.4508 -65.5832 -7.91741 -15.236 32.8565 -16.5051 8.9884 TIMING: 7616000 CPU: 20045.6, 0.00260537/step Wall: 20045.6, 0.00260537/step, 1.72533 hours remaining, 207.140625 MB of memory in use. ENERGY: 7616000 562.4334 1799.2937 1694.7371 101.8874 -212077.2826 18233.0300 0.0000 0.0000 34537.7689 -155148.1321 299.5294 -189685.9010 -155054.8061 299.5701 -12.1154 19.9796 562412.6234 3.5296 3.5699 LDB: ============= START OF LOAD BALANCING ============== 20049.6 LDB: ============== END OF LOAD BALANCING =============== 20049.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20049.6 LDB: ============= START OF LOAD BALANCING ============== 20049.8 LDB: Largest compute 5795 load 0.020739 is 17.3% of average load 0.119619 LDB: Average compute 0.001348 is 1.1% of average load 0.119619 LDB: TIME 20049.8 LOAD: AVG 0.119619 MAX 0.166641 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.867 MB LDB: TIME 20049.8 LOAD: AVG 0.119619 MAX 0.166641 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.074 MB LDB: TIME 20049.8 LOAD: AVG 0.119619 MAX 0.166641 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.074 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20049.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20049.8 PRESSURE: 7617000 -42.1631 -126.971 112.293 -126.971 -50.9732 204.625 112.293 204.627 47.3403 GPRESSURE: 7617000 -24.7094 -220.982 151.545 -69.0917 -34.2443 161.744 80.1324 151.029 102.439 PRESSAVG: 7617000 -1.87202 -27.0482 -17.8339 -27.0482 47.822 8.98999 -17.834 8.98997 -35.529 GPRESSAVG: 7617000 -2.10718 -27.1186 -17.8069 -26.8293 48.0011 8.88004 -18.0873 9.04197 -35.3594 TIMING: 7617000 CPU: 20048.2, 0.00258573/step Wall: 20048.2, 0.00258573/step, 1.71161 hours remaining, 207.558594 MB of memory in use. ENERGY: 7617000 586.4249 1784.6637 1711.5892 100.0910 -212077.1502 18146.9899 0.0000 0.0000 34490.4317 -155256.9597 299.1189 -189747.3914 -155168.7425 300.1650 -15.2653 14.4950 561164.8199 3.4737 3.5115 PRESSURE: 7618000 364.625 47.9721 -129.077 47.9723 209.253 -28.8875 -129.076 -28.8873 -196.104 GPRESSURE: 7618000 339.768 40.6743 -147.905 -13.834 227.569 -57.1372 -183.56 -102.29 -94.9847 PRESSAVG: 7618000 17.568 16.39 18.0784 16.39 13.0368 -18.9073 18.0785 -18.9073 -18.5688 GPRESSAVG: 7618000 18.0721 16.5689 18.0206 16.4956 13.0389 -19.5298 18.4962 -18.8687 -18.9149 TIMING: 7618000 CPU: 20050.8, 0.00256921/step Wall: 20050.8, 0.00256921/step, 1.69996 hours remaining, 207.761719 MB of memory in use. ENERGY: 7618000 569.8376 1738.6599 1733.5561 113.5855 -212202.9862 18293.7040 0.0000 0.0000 34702.8175 -155050.8256 300.9608 -189753.6431 -154963.5889 299.6850 125.9245 157.4505 562466.4869 4.0120 4.0654 PRESSURE: 7619000 -124.828 -131.677 133.262 -131.677 -86.819 32.5743 133.261 32.5748 91.8801 GPRESSURE: 7619000 -87.921 -209.189 181.401 -50.2372 -24.3585 74.8795 172.904 -30.1774 90.7506 PRESSAVG: 7619000 -18.3444 19.3759 4.73492 19.3759 21.1776 -4.11126 4.73493 -4.11125 -1.46195 GPRESSAVG: 7619000 -18.4537 19.2967 5.06581 19.159 20.8262 -4.09358 4.61131 -4.38259 -0.947662 TIMING: 7619000 CPU: 20053.4, 0.00256357/step Wall: 20053.4, 0.00256357/step, 1.69552 hours remaining, 207.761719 MB of memory in use. ENERGY: 7619000 606.2330 1845.5712 1668.5780 98.7237 -212521.2986 18413.2431 0.0000 0.0000 34606.0918 -155282.8578 300.1220 -189888.9496 -155186.8452 299.6057 -39.9225 -7.1763 562027.8332 0.4571 0.4749 PRESSURE: 7620000 83.0204 -20.874 152.146 -20.8736 -190.049 86.0817 152.146 86.0827 -211.386 GPRESSURE: 7620000 142.468 56.7049 -15.9546 -17.8476 -186.149 111.822 259.696 114.58 -170.25 PRESSAVG: 7620000 -38.1282 15.8984 20.8359 15.8985 19.3907 0.145249 20.8359 0.14524 15.7077 GPRESSAVG: 7620000 -37.8335 16.1366 20.7013 15.9184 19.6012 0.371655 20.8455 0.184507 15.2964 TIMING: 7620000 CPU: 20055.9, 0.00256977/step Wall: 20055.9, 0.00256977/step, 1.6989 hours remaining, 207.761719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7620000 584.7880 1782.1654 1718.3836 114.5626 -212575.1913 18293.9241 0.0000 0.0000 34379.3116 -155702.0559 298.1552 -190081.3675 -155609.8764 299.2628 -106.1384 -71.3103 561258.2663 -1.0100 -0.9787 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7620000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7620000 WRITING COORDINATES TO RESTART FILE AT STEP 7620000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7620000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 20059.9 LDB: ============== END OF LOAD BALANCING =============== 20059.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20059.9 LDB: ============= START OF LOAD BALANCING ============== 20060.1 LDB: Largest compute 5838 load 0.020030 is 16.8% of average load 0.119563 LDB: Average compute 0.001350 is 1.1% of average load 0.119563 LDB: TIME 20060.1 LOAD: AVG 0.119563 MAX 0.166719 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.07 MB LDB: TIME 20060.1 LOAD: AVG 0.119563 MAX 0.166719 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.074 MB LDB: TIME 20060.1 LOAD: AVG 0.119563 MAX 0.166719 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.074 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20060.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20060.1 PRESSURE: 7621000 -222.845 39.1348 -144.909 39.1359 -59.9014 19.4182 -144.908 19.4168 -113.229 GPRESSURE: 7621000 -230.794 19.3666 -118.292 54.2248 -20.548 79.161 -126.479 -46.4234 -39.2775 PRESSAVG: 7621000 1.12963 -0.892108 47.3451 -0.892095 -13.9026 11.6266 47.345 11.6267 12.1798 GPRESSAVG: 7621000 1.17018 -1.45612 47.4544 -0.521667 -14.0461 11.6286 47.6553 12.0833 12.4321 TIMING: 7621000 CPU: 20058.5, 0.00260484/step Wall: 20058.5, 0.00260484/step, 1.72136 hours remaining, 207.871094 MB of memory in use. ENERGY: 7621000 627.6946 1803.8137 1681.8582 106.6845 -212019.8584 18080.8393 0.0000 0.0000 34141.6388 -155577.3293 296.0940 -189718.9681 -155481.8733 298.1551 -131.9917 -96.8733 562309.9833 -0.1977 -0.1480 PRESSURE: 7622000 -95.3412 52.1095 -29.6522 52.1093 -140.42 -12.8753 -29.6525 -12.8742 -63.7833 GPRESSURE: 7622000 -128.219 23.6307 -13.7402 58.0709 -44.6175 -27.1288 2.24542 8.20163 -33.3932 PRESSAVG: 7622000 -32.444 9.18441 -2.80454 9.18439 19.0339 -13.5724 -2.80458 -13.5724 27.3773 GPRESSAVG: 7622000 -32.8208 9.38532 -2.05926 8.86661 19.2897 -13.771 -3.25474 -13.5299 27.5262 TIMING: 7622000 CPU: 20061.1, 0.00257041/step Wall: 20061.1, 0.00257041/step, 1.6979 hours remaining, 208.109375 MB of memory in use. ENERGY: 7622000 648.5178 1747.9375 1720.4378 95.6327 -212388.2863 18307.1843 0.0000 0.0000 34310.8894 -155557.6868 297.5618 -189868.5762 -155462.1614 299.0794 -99.8483 -68.7433 563087.7977 4.6557 4.6651 PRESSURE: 7623000 54.6794 -104.508 -21.7365 -104.507 -79.5127 104.995 -21.7387 104.997 80.44 GPRESSURE: 7623000 90.8248 -110.386 56.5703 -47.3434 -28.861 73.9002 -97.513 89.1289 91.7768 PRESSAVG: 7623000 -2.96949 1.71384 -46.5306 1.71379 2.42105 -40.3917 -46.5306 -40.3916 -4.63508 GPRESSAVG: 7623000 -2.8271 1.80951 -47.1213 2.11499 2.62378 -40.3735 -46.0034 -40.4708 -4.75124 TIMING: 7623000 CPU: 20063.7, 0.00257707/step Wall: 20063.7, 0.00257707/step, 1.70158 hours remaining, 208.109375 MB of memory in use. ENERGY: 7623000 608.0075 1771.8314 1729.7759 99.9669 -212568.7098 18345.9834 0.0000 0.0000 34705.0407 -155308.1040 300.9801 -190013.1447 -155211.4357 298.9883 18.5356 51.2468 561990.9996 -1.7278 -1.6515 PRESSURE: 7624000 -48.1006 19.751 113.271 19.7512 144.83 29.2398 113.271 29.2406 140.341 GPRESSURE: 7624000 38.4397 69.7684 107.369 -44.1852 138.056 -50.1452 111.465 -12.8588 168.802 PRESSAVG: 7624000 -13.2731 -0.0255725 -4.90766 -0.025578 -5.61833 10.6855 -4.90764 10.6855 8.17305 GPRESSAVG: 7624000 -12.8791 0.153155 -5.17597 -0.047839 -5.70277 10.407 -4.943 10.7047 8.01345 TIMING: 7624000 CPU: 20066.2, 0.002576/step Wall: 20066.2, 0.002576/step, 1.70016 hours remaining, 208.109375 MB of memory in use. ENERGY: 7624000 596.7926 1741.1393 1684.1633 102.2594 -212701.7387 18611.1630 0.0000 0.0000 34356.3921 -155609.8290 297.9564 -189966.2210 -155517.3567 299.2874 79.0232 115.0992 562355.4550 -3.5728 -3.5228 LDB: ============= START OF LOAD BALANCING ============== 20070.2 LDB: ============== END OF LOAD BALANCING =============== 20070.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20070.2 LDB: ============= START OF LOAD BALANCING ============== 20070.4 LDB: Largest compute 5795 load 0.020697 is 17.3% of average load 0.119599 LDB: Average compute 0.001349 is 1.1% of average load 0.119599 LDB: TIME 20070.4 LOAD: AVG 0.119599 MAX 0.165195 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.762 MB LDB: TIME 20070.4 LOAD: AVG 0.119599 MAX 0.165195 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.965 MB LDB: TIME 20070.4 LOAD: AVG 0.119599 MAX 0.165195 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.965 MB LDB: ============== END OF LOAD BALANCING =============== 20070.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20070.4 PRESSURE: 7625000 -306.124 -37.232 71.7781 -37.2315 -24.9667 55.0967 71.778 55.0965 -96.6507 GPRESSURE: 7625000 -304.947 32.5903 74.2695 -6.53398 -13.9975 68.4818 20.3294 32.8234 1.16424 PRESSAVG: 7625000 -11.246 -6.4516 -1.71778 -6.4516 -10.1922 -4.29912 -1.71779 -4.29913 1.60313 GPRESSAVG: 7625000 -11.4069 -6.71317 -1.59796 -6.67276 -10.1718 -4.28156 -2.24362 -4.27633 1.89253 TIMING: 7625000 CPU: 20068.8, 0.00258483/step Wall: 20068.8, 0.00258483/step, 1.70527 hours remaining, 208.671875 MB of memory in use. ENERGY: 7625000 578.2716 1762.2173 1713.6917 102.3045 -212530.7283 18231.1548 0.0000 0.0000 34552.1866 -155590.9018 299.6545 -190143.0884 -155499.2649 298.3248 -142.5805 -105.9267 561836.4083 -6.6117 -6.5621 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7625000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7625000 WRITING COORDINATES TO RESTART FILE AT STEP 7625000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7625000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7626000 95.727 120.23 -106.16 120.231 93.8749 -36.7299 -106.159 -36.7301 42.8748 GPRESSURE: 7626000 155.394 127.66 -28.3122 120.532 128.311 -9.04758 -94.8096 -29.8374 46.4193 PRESSAVG: 7626000 -19.0476 1.51936 3.7871 1.51932 25.8301 -11.6151 3.78714 -11.615 1.63926 GPRESSAVG: 7626000 -19.1245 1.86451 3.98026 1.64785 25.9195 -11.5863 4.50642 -11.7737 1.55206 TIMING: 7626000 CPU: 20071.5, 0.00265511/step Wall: 20071.5, 0.00265511/step, 1.7509 hours remaining, 208.796875 MB of memory in use. ENERGY: 7626000 602.6100 1719.3259 1746.8840 106.5995 -212140.3171 18246.4344 0.0000 0.0000 34391.6813 -155326.7819 298.2625 -189718.4632 -155240.5511 298.6904 77.4923 110.0414 560770.1502 2.8073 2.7824 PRESSURE: 7627000 246.965 191.496 74.4032 191.496 -19.4836 85.2518 74.4023 85.2525 -150.724 GPRESSURE: 7627000 299.377 108.722 142.6 148.371 4.8739 118.37 82.4108 25.3 -136.6 PRESSAVG: 7627000 5.34446 5.34532 26.3783 5.34532 -34.112 2.32041 26.3783 2.32039 24.3739 GPRESSAVG: 7627000 5.43604 4.79011 26.348 5.73226 -34.2828 2.38262 26.4938 2.23611 24.2902 TIMING: 7627000 CPU: 20074.1, 0.0025703/step Wall: 20074.1, 0.0025703/step, 1.69425 hours remaining, 208.796875 MB of memory in use. ENERGY: 7627000 570.8510 1823.3951 1722.2463 89.3072 -212265.2714 18197.5162 0.0000 0.0000 34520.1087 -155341.8469 299.3763 -189861.9556 -155242.8358 299.6329 25.5858 55.8838 561553.7135 -1.4645 -1.5188 PRESSURE: 7628000 -128.846 -117.622 -125.249 -117.622 145.509 40.4872 -125.249 40.4861 -17.6842 GPRESSURE: 7628000 -71.7431 -119.023 -205.326 -139.189 153.982 17.2455 -161.498 -9.27109 20.578 PRESSAVG: 7628000 9.19879 2.13178 11.8225 2.13179 18.6484 -3.05824 11.8224 -3.05821 -33.0896 GPRESSAVG: 7628000 9.41072 2.5457 12.2935 1.4272 18.8312 -3.24698 11.2665 -3.05273 -33.3033 TIMING: 7628000 CPU: 20076.6, 0.00257202/step Wall: 20076.6, 0.00257202/step, 1.69467 hours remaining, 208.796875 MB of memory in use. ENERGY: 7628000 579.3965 1793.6577 1725.2769 105.8792 -212828.7167 18337.0629 0.0000 0.0000 34527.1946 -155760.2488 299.4377 -190287.4434 -155658.8960 298.1726 -0.3405 34.2723 561287.0501 -1.7475 -1.6871 LDB: ============= START OF LOAD BALANCING ============== 20080.6 LDB: ============== END OF LOAD BALANCING =============== 20080.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20080.6 LDB: ============= START OF LOAD BALANCING ============== 20080.8 LDB: Largest compute 5795 load 0.019748 is 16.5% of average load 0.119547 LDB: Average compute 0.001348 is 1.1% of average load 0.119547 LDB: TIME 20080.8 LOAD: AVG 0.119547 MAX 0.163668 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.27 MB LDB: TIME 20080.8 LOAD: AVG 0.119547 MAX 0.163668 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.27 MB LDB: TIME 20080.8 LOAD: AVG 0.119547 MAX 0.163668 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.27 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20080.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20080.8 PRESSURE: 7629000 40.3408 -62.2357 78.7925 -62.2356 -292.007 -28.3292 78.7911 -28.3293 158.066 GPRESSURE: 7629000 87.9962 -65.6132 75.6466 -46.5651 -293.984 78.7441 4.4501 -86.6692 210.45 PRESSAVG: 7629000 -4.86302 -21.9512 -19.6338 -21.9512 -17.6795 13.2912 -19.6338 13.2912 22.8303 GPRESSAVG: 7629000 -5.2208 -21.8708 -20.0954 -21.8146 -17.7639 13.4884 -19.5606 13.5222 23.1039 TIMING: 7629000 CPU: 20079.2, 0.00258526/step Wall: 20079.2, 0.00258526/step, 1.70268 hours remaining, 209.214844 MB of memory in use. ENERGY: 7629000 606.0469 1768.7903 1724.1789 109.0268 -212891.1802 18387.6320 0.0000 0.0000 34525.8611 -155769.6443 299.4262 -190295.5054 -155671.4711 298.2361 -31.2001 1.4874 561131.2218 0.0959 0.0397 PRESSURE: 7630000 -123.398 -24.7262 -58.7834 -24.7261 153.07 78.3688 -58.7831 78.3687 18.4469 GPRESSURE: 7630000 -80.4282 -49.3939 9.25891 -76.0204 162.954 171.388 16.4809 -15.647 67.9475 PRESSAVG: 7630000 -37.2326 1.25275 8.27491 1.25275 33.0966 -9.67262 8.27497 -9.67266 6.91059 GPRESSAVG: 7630000 -37.1228 1.45168 8.68269 1.20305 32.7593 -9.82932 8.93166 -9.81352 6.98856 TIMING: 7630000 CPU: 20081.8, 0.00257312/step Wall: 20081.8, 0.00257312/step, 1.69397 hours remaining, 209.398438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7630000 597.7641 1794.7761 1717.8134 96.9097 -212678.4461 18336.0851 0.0000 0.0000 34429.6224 -155705.4753 298.5915 -190135.0977 -155620.6049 298.5190 16.0399 50.1578 561649.3456 0.9249 0.8750 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7630000 WRITING VELOCITIES TO RESTART FILE AT STEP 7630000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7630000 WRITING COORDINATES TO RESTART FILE AT STEP 7630000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7631000 -93.4317 25.2406 -99.7246 25.2417 -109.519 -30.2379 -99.7246 -30.2382 -219.814 GPRESSURE: 7631000 -10.2087 42.6462 -71.4416 98.4867 -92.2413 -24.7916 -18.6427 -23.1824 -221.284 PRESSAVG: 7631000 -7.08014 7.55649 0.651161 7.55653 9.98271 -2.54653 0.651141 -2.54649 -14.2078 GPRESSAVG: 7631000 -7.23311 7.50831 0.483717 7.64283 9.96712 -2.46075 0.769254 -2.80905 -14.0457 TIMING: 7631000 CPU: 20084.4, 0.0026242/step Wall: 20084.4, 0.0026242/step, 1.72687 hours remaining, 209.523438 MB of memory in use. ENERGY: 7631000 600.2360 1828.8789 1718.4281 85.8977 -212491.2852 18238.7299 0.0000 0.0000 34759.2364 -155259.8781 301.4501 -190019.1145 -155164.1897 299.0656 -140.9217 -107.9113 562489.3937 -3.7684 -3.7706 PRESSURE: 7632000 -26.4894 89.6117 74.8495 89.613 197.357 156.054 74.8489 156.055 -117.077 GPRESSURE: 7632000 29.4434 32.6011 -66.7468 142.498 166.89 178.806 61.5501 234.879 -67.1414 PRESSAVG: 7632000 -39.3677 1.57747 13.7049 1.57749 -5.47566 19.3333 13.7048 19.3333 13.7962 GPRESSAVG: 7632000 -39.2931 1.46325 13.5365 1.6649 -5.34588 18.5701 13.3609 19.7255 13.5508 TIMING: 7632000 CPU: 20087, 0.00257022/step Wall: 20087, 0.00257022/step, 1.69063 hours remaining, 209.703125 MB of memory in use. ENERGY: 7632000 598.0416 1756.9102 1708.3036 112.3549 -212282.7361 18265.0142 0.0000 0.0000 34665.1251 -155176.9865 300.6339 -189842.1116 -155087.4914 299.7811 17.9302 43.0640 560911.7854 -10.3491 -10.3627 LDB: ============= START OF LOAD BALANCING ============== 20090.9 LDB: ============== END OF LOAD BALANCING =============== 20090.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20090.9 LDB: ============= START OF LOAD BALANCING ============== 20091.2 LDB: Largest compute 5795 load 0.019629 is 16.4% of average load 0.119605 LDB: Average compute 0.001350 is 1.1% of average load 0.119605 LDB: TIME 20091.2 LOAD: AVG 0.119605 MAX 0.161755 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.188 MB LDB: TIME 20091.2 LOAD: AVG 0.119605 MAX 0.161755 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.391 MB LDB: TIME 20091.2 LOAD: AVG 0.119605 MAX 0.161755 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.391 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20091.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20091.2 PRESSURE: 7633000 -92.3321 62.7009 -39.2226 62.7015 237.814 -117.504 -39.2226 -117.505 -3.05734 GPRESSURE: 7633000 -49.3026 85.1151 -108.081 -22.3073 253.073 -118.061 -50.5408 -88.4159 37.7627 PRESSAVG: 7633000 -8.19277 -10.221 -10.9958 -10.221 31.6798 7.82332 -10.9959 7.82333 -18.9634 GPRESSAVG: 7633000 -8.16222 -10.1426 -10.8914 -10.5441 31.7292 8.11006 -11.0665 7.16777 -19.0505 TIMING: 7633000 CPU: 20089.6, 0.00257651/step Wall: 20089.6, 0.00257651/step, 1.69405 hours remaining, 207.890625 MB of memory in use. ENERGY: 7633000 586.2785 1790.9305 1691.7123 98.4820 -212477.1075 18295.2956 0.0000 0.0000 34404.3434 -155610.0653 298.3723 -190014.4087 -155512.7591 299.4170 47.4749 80.5110 560590.4526 1.5079 1.5055 PRESSURE: 7634000 52.1373 54.576 233.486 54.5759 58.3089 100.49 233.487 100.492 66.9684 GPRESSURE: 7634000 120.028 44.2967 242.738 134.029 75.0318 158.946 184.193 66.8447 88.8005 PRESSAVG: 7634000 -4.85974 -43.7013 -15.3828 -43.7013 -8.25685 4.29045 -15.3828 4.29045 10.4575 GPRESSAVG: 7634000 -5.09906 -43.6036 -15.1776 -43.5203 -8.40856 4.25356 -15.6509 4.72836 10.7074 TIMING: 7634000 CPU: 20092.1, 0.00257376/step Wall: 20092.1, 0.00257376/step, 1.69153 hours remaining, 207.890625 MB of memory in use. ENERGY: 7634000 599.7071 1748.7721 1720.6702 105.4087 -212097.4560 18390.3297 0.0000 0.0000 34348.9387 -155183.6296 297.8918 -189532.5683 -155091.4355 298.9669 59.1382 94.6201 562533.3374 -0.8864 -0.9334 PRESSURE: 7635000 82.5554 165.139 35.6132 165.14 135.43 -28.389 35.6129 -28.3881 -161.078 GPRESSURE: 7635000 71.6189 169.459 -17.8882 171.508 213.37 -8.9186 101.742 -11.3807 -114.399 PRESSAVG: 7635000 50.8809 20.2846 34.1622 20.2846 -1.37106 10.6827 34.1622 10.6827 -27.7467 GPRESSAVG: 7635000 51.1895 20.2433 33.8488 20.0991 -1.514 10.7279 34.3665 10.3945 -27.6854 TIMING: 7635000 CPU: 20094.7, 0.00257945/step Wall: 20094.7, 0.00257945/step, 1.69456 hours remaining, 207.890625 MB of memory in use. ENERGY: 7635000 633.7808 1774.6420 1719.1142 92.1652 -212103.2142 18134.7639 0.0000 0.0000 34483.7923 -155264.9557 299.0613 -189748.7480 -155174.5379 299.8472 18.9692 56.8633 560767.7523 7.2544 7.3300 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7635000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7635000 WRITING COORDINATES TO RESTART FILE AT STEP 7635000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7635000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7636000 163.149 266.747 -13.3536 266.746 -86.8245 -30.21 -13.3529 -30.2114 -120.43 GPRESSURE: 7636000 151.396 262.824 -111.315 211.897 -6.08349 -69.1821 -10.9796 -13.4457 -77.734 PRESSAVG: 7636000 -27.2265 18.0272 11.9799 18.0272 18.3511 2.47238 11.9799 2.47237 10.1463 GPRESSAVG: 7636000 -27.3676 17.7426 12.2521 17.9564 18.9935 1.77016 12.0681 2.24623 9.76057 TIMING: 7636000 CPU: 20097.3, 0.00261117/step Wall: 20097.3, 0.00261117/step, 1.71467 hours remaining, 208.015625 MB of memory in use. ENERGY: 7636000 565.4369 1796.6341 1666.2572 88.7460 -212181.1359 18265.4841 0.0000 0.0000 34578.8226 -155219.7551 299.8855 -189798.5777 -155128.5314 299.3287 -14.7017 22.5263 562820.1265 0.4236 0.4622 LDB: ============= START OF LOAD BALANCING ============== 20101.2 LDB: ============== END OF LOAD BALANCING =============== 20101.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20101.2 LDB: ============= START OF LOAD BALANCING ============== 20101.5 LDB: Largest compute 5795 load 0.020041 is 16.8% of average load 0.119565 LDB: Average compute 0.001345 is 1.1% of average load 0.119565 LDB: TIME 20101.5 LOAD: AVG 0.119565 MAX 0.164506 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.398 MB LDB: TIME 20101.5 LOAD: AVG 0.119565 MAX 0.164506 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.516 MB LDB: TIME 20101.5 LOAD: AVG 0.119565 MAX 0.164506 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.516 MB LDB: ============== END OF LOAD BALANCING =============== 20101.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20101.5 PRESSURE: 7637000 -274.623 85.0167 -72.287 85.0156 -51.8402 -26.1499 -72.2879 -26.1523 76.859 GPRESSURE: 7637000 -177.506 60.4593 -120.695 42.9732 -0.145692 65.7708 -40.8061 -50.8027 37.5656 PRESSAVG: 7637000 -45.8501 -4.31146 19.5962 -4.31145 5.58722 -4.90194 19.5962 -4.90196 27.9272 GPRESSAVG: 7637000 -45.589 -4.29786 19.3609 -3.87886 5.07003 -4.33692 19.452 -4.64026 28.0472 TIMING: 7637000 CPU: 20099.9, 0.00259202/step Wall: 20099.9, 0.00259202/step, 1.70137 hours remaining, 208.585938 MB of memory in use. ENERGY: 7637000 650.0315 1773.7082 1692.5381 109.0603 -212183.7202 18171.1992 0.0000 0.0000 34410.7350 -155376.4479 298.4277 -189787.1829 -155284.8683 299.2290 -83.2015 -46.6954 560632.5593 -4.1119 -4.1573 PRESSURE: 7638000 -146.652 40.2158 -71.3387 40.2158 -63.0711 -170.443 -71.3395 -170.442 208.316 GPRESSURE: 7638000 -106.112 49.4859 -72.2951 -83.3007 -49.7419 -209.619 -67.9639 -87.5234 262.663 PRESSAVG: 7638000 -17.4655 26.032 1.30294 26.032 -0.712563 18.6634 1.30298 18.6634 5.62835 GPRESSAVG: 7638000 -17.7382 26.0499 1.7097 25.7499 -0.511779 18.5626 1.06327 18.829 5.74122 TIMING: 7638000 CPU: 20102.5, 0.00257254/step Wall: 20102.5, 0.00257254/step, 1.68787 hours remaining, 208.789062 MB of memory in use. ENERGY: 7638000 597.5421 1750.1003 1721.4787 106.7358 -212376.8571 18173.0231 0.0000 0.0000 34580.4297 -155447.5474 299.8994 -190027.9771 -155352.7532 299.6780 -0.4690 35.6030 560000.6841 -4.1832 -4.1696 PRESSURE: 7639000 -19.4478 125.005 319.595 125.004 -76.1401 55.7405 319.595 55.7407 363.732 GPRESSURE: 7639000 41.3575 93.717 285.98 108.006 -63.5349 134.714 313.112 4.6689 399.938 PRESSAVG: 7639000 18.0414 -5.45739 -19.3134 -5.45739 -42.4337 16.8886 -19.3134 16.8886 29.7189 GPRESSAVG: 7639000 18.1607 -5.83411 -19.2842 -5.44146 -42.5239 16.5997 -19.164 16.6442 29.8312 TIMING: 7639000 CPU: 20105.1, 0.00257285/step Wall: 20105.1, 0.00257285/step, 1.68736 hours remaining, 208.789062 MB of memory in use. ENERGY: 7639000 593.2905 1747.4968 1723.8842 109.0594 -212614.3598 18460.3613 0.0000 0.0000 34697.8982 -155282.3693 300.9182 -189980.2676 -155193.8914 299.4913 89.3815 125.9201 561407.9320 1.7755 1.8227 PRESSURE: 7640000 32.7587 69.6015 -37.5609 69.6014 241.164 4.351 -37.5607 4.3512 -75.4482 GPRESSURE: 7640000 68.5431 128.958 -108.315 -36.1669 235.98 -36.5791 -50.2888 -11.4066 -21.5784 PRESSAVG: 7640000 30.728 25.9706 -33.035 25.9706 -10.6474 18.8498 -33.0349 18.8498 -25.8939 GPRESSAVG: 7640000 30.4656 25.8129 -33.389 26.3683 -10.2783 18.8415 -32.9993 19.0676 -26.0917 TIMING: 7640000 CPU: 20107.6, 0.00258114/step Wall: 20107.6, 0.00258114/step, 1.69208 hours remaining, 208.789062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7640000 620.1242 1775.3458 1704.8775 93.9493 -212916.4741 18664.6756 0.0000 0.0000 34634.7536 -155422.7480 300.3705 -190057.5017 -155325.0521 298.7203 66.1582 94.3150 562722.9428 -1.9378 -1.9681 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7640000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7640000 WRITING COORDINATES TO RESTART FILE AT STEP 7640000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7640000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 20111.7 LDB: ============== END OF LOAD BALANCING =============== 20111.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20111.7 LDB: ============= START OF LOAD BALANCING ============== 20111.9 LDB: Largest compute 5795 load 0.019601 is 16.4% of average load 0.119515 LDB: Average compute 0.001351 is 1.1% of average load 0.119515 LDB: TIME 20112 LOAD: AVG 0.119515 MAX 0.165733 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.711 MB LDB: TIME 20112 LOAD: AVG 0.119515 MAX 0.165733 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.73 MB LDB: TIME 20112 LOAD: AVG 0.119515 MAX 0.165733 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.73 MB LDB: ============== END OF LOAD BALANCING =============== 20112 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20112 PRESSURE: 7641000 118.964 175.944 -42.0278 175.944 -112.161 -147.419 -42.0277 -147.422 92.6619 GPRESSURE: 7641000 80.4827 176.155 5.30625 217.008 -52.8086 -60.6346 -56.8844 -158.399 168.773 PRESSAVG: 7641000 -4.81422 20.4343 2.69309 20.4343 -5.76116 -28.5034 2.69309 -28.5034 -2.63555 GPRESSAVG: 7641000 -4.64094 20.5911 2.68836 20.187 -5.94456 -28.1977 2.77813 -28.7996 -2.50873 TIMING: 7641000 CPU: 20110.4, 0.00271672/step Wall: 20110.4, 0.00271672/step, 1.78021 hours remaining, 207.460938 MB of memory in use. ENERGY: 7641000 580.5875 1752.4654 1712.1297 99.8005 -212355.8693 18137.4677 0.0000 0.0000 34439.7500 -155633.6685 298.6794 -190073.4185 -155546.6048 299.0280 33.1552 65.4825 560455.0564 -4.4036 -4.3647 PRESSURE: 7642000 -14.156 -182.593 65.2434 -182.594 -308.205 49.0988 65.2428 49.0981 2.79456 GPRESSURE: 7642000 51.7444 -42.9028 10.6693 -249.904 -286.188 79.4619 87.7893 46.2078 24.4182 PRESSAVG: 7642000 -19.0426 23.231 32.0771 23.231 -14.6021 20.8064 32.0771 20.8063 24.6907 GPRESSAVG: 7642000 -19.1317 23.2975 32.202 23.2522 -14.5425 20.718 31.9132 20.5906 24.6006 TIMING: 7642000 CPU: 20113, 0.00259128/step Wall: 20113, 0.00259128/step, 1.69729 hours remaining, 207.703125 MB of memory in use. ENERGY: 7642000 597.3906 1717.6325 1712.4429 105.0577 -212675.9432 18468.7952 0.0000 0.0000 34547.2517 -155527.3726 299.6117 -190074.6242 -155429.4758 299.3790 -106.5222 -70.0085 564315.5916 -2.9847 -3.0245 PRESSURE: 7643000 41.7955 -254.342 -6.48867 -254.342 -80.3975 -19.2176 -6.48897 -19.2187 -182.402 GPRESSURE: 7643000 92.6209 -252.287 -101.733 -173.019 -67.9413 -54.9682 47.9978 28.4043 -145.372 PRESSAVG: 7643000 -17.7572 27.6138 8.39529 27.6138 25.0234 7.96455 8.39527 7.96453 -18.2169 GPRESSAVG: 7643000 -17.832 27.4666 8.19843 27.5632 25.2101 8.15354 8.4235 8.43712 -18.229 TIMING: 7643000 CPU: 20115.5, 0.00258466/step Wall: 20115.5, 0.00258466/step, 1.69223 hours remaining, 207.703125 MB of memory in use. ENERGY: 7643000 608.9038 1773.6792 1681.4604 86.7929 -212307.8189 18169.5452 0.0000 0.0000 34653.0378 -155334.3995 300.5291 -189987.4373 -155241.6007 299.3782 -73.6681 -40.2309 561765.4939 -3.6503 -3.6170 PRESSURE: 7644000 -238.598 85.1068 29.1442 85.1068 139.449 -73.9962 29.1449 -73.9972 73.905 GPRESSURE: 7644000 -169.513 61.4024 85.1555 72.4399 139.682 -133.793 54.0711 -37.1881 107.418 PRESSAVG: 7644000 -7.25543 13.5689 -2.60519 13.5689 18.8033 4.65365 -2.60519 4.65368 8.84756 GPRESSAVG: 7644000 -7.29489 13.1349 -2.30136 13.4752 18.5064 4.18398 -2.68481 4.27006 9.20534 TIMING: 7644000 CPU: 20118.1, 0.00257733/step Wall: 20118.1, 0.00257733/step, 1.68672 hours remaining, 207.703125 MB of memory in use. ENERGY: 7644000 609.0296 1765.7202 1683.8446 109.0463 -212542.7110 18352.5727 0.0000 0.0000 34399.2397 -155623.2579 298.3280 -190022.4975 -155528.1407 299.1132 -8.4145 25.8623 562173.7083 6.7985 6.8056 LDB: ============= START OF LOAD BALANCING ============== 20122 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 20122 LDB: =============== DONE WITH MIGRATION ================ 20122 LDB: ============= START OF LOAD BALANCING ============== 20122.3 LDB: Largest compute 5795 load 0.020418 is 17.1% of average load 0.119554 LDB: Average compute 0.001354 is 1.1% of average load 0.119554 LDB: TIME 20122.3 LOAD: AVG 0.119554 MAX 0.162241 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.047 MB LDB: TIME 20122.3 LOAD: AVG 0.119554 MAX 0.162241 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.105 MB LDB: TIME 20122.3 LOAD: AVG 0.119554 MAX 0.162241 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.105 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20122.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20122.3 PRESSURE: 7645000 -177.622 210.253 85.71 210.252 7.38718 -51.8443 85.7108 -51.8431 0.704518 GPRESSURE: 7645000 -172.262 144.415 64.3758 258.222 45.5398 -43.6422 -10.1554 -87.6423 56.4371 PRESSAVG: 7645000 -40.5116 8.45871 22.6142 8.45874 47.6661 -15.7722 22.6142 -15.7722 -25.9471 GPRESSAVG: 7645000 -40.3913 8.84534 21.8727 8.46078 47.749 -15.5641 23.4661 -15.1947 -26.3645 TIMING: 7645000 CPU: 20120.7, 0.00257815/step Wall: 20120.7, 0.00257815/step, 1.68654 hours remaining, 209.046875 MB of memory in use. ENERGY: 7645000 630.2216 1738.3336 1719.1021 100.3768 -212612.1364 18314.8567 0.0000 0.0000 34660.7308 -155448.5147 300.5958 -190109.2456 -155352.8990 298.5538 -56.5100 -23.4285 560953.8941 -6.2642 -6.3356 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7645000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7645000 WRITING COORDINATES TO RESTART FILE AT STEP 7645000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7645000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7646000 -226.339 21.7129 121.698 21.7119 56.6988 152.324 121.697 152.325 -173.276 GPRESSURE: 7646000 -230.731 116.846 50.3953 -32.7793 133.588 111.355 103.511 171.387 -150.751 PRESSAVG: 7646000 -5.95835 19.0083 -4.31992 19.0083 42.6563 21.4158 -4.31991 21.4158 -20.5362 GPRESSAVG: 7646000 -5.95208 19.0078 -3.62172 19.338 42.4871 21.3386 -4.58614 21.2531 -20.3115 TIMING: 7646000 CPU: 20123.3, 0.00260192/step Wall: 20123.3, 0.00260192/step, 1.70137 hours remaining, 209.410156 MB of memory in use. ENERGY: 7646000 580.8048 1726.8910 1720.7328 89.1350 -212075.9919 18050.0497 0.0000 0.0000 34524.0315 -155384.3471 299.4103 -189908.3786 -155292.8097 299.6918 -114.3055 -82.6314 560890.5882 5.3872 5.4079 PRESSURE: 7647000 122.371 58.1461 -58.2026 58.1448 9.03789 33.0853 -58.2021 33.0856 105.249 GPRESSURE: 7647000 105.103 134.662 -60.6355 53.6264 60.2818 115.955 1.33851 -45.59 172.182 PRESSAVG: 7647000 -6.94518 20.9541 21.8981 20.954 2.76517 6.7993 21.8982 6.79929 13.9465 GPRESSAVG: 7647000 -7.10189 20.7034 21.7605 21.005 2.84771 6.80508 21.4445 6.83615 13.8135 TIMING: 7647000 CPU: 20125.9, 0.00256767/step Wall: 20125.9, 0.00256767/step, 1.67826 hours remaining, 209.410156 MB of memory in use. ENERGY: 7647000 575.3412 1743.8869 1721.9731 106.5508 -212244.9100 18301.3685 0.0000 0.0000 34153.1401 -155642.6494 296.1937 -189795.7896 -155544.0773 299.3339 78.8859 112.5225 561533.3098 3.2555 3.1864 PRESSURE: 7648000 -176.813 28.0692 130.794 28.0684 -239.292 24.0454 130.794 24.0455 -73.2303 GPRESSURE: 7648000 -134.794 -19.6843 70.976 -2.64667 -154.552 1.8669 78.1058 1.57966 -100.751 PRESSAVG: 7648000 15.3554 -1.32439 8.65915 -1.32435 -1.47379 -7.8027 8.65922 -7.80276 -11.3765 GPRESSAVG: 7648000 15.4505 -1.07568 8.47782 -0.936231 -1.33207 -7.5248 9.16209 -7.80415 -11.4735 TIMING: 7648000 CPU: 20128.4, 0.00256951/step Wall: 20128.4, 0.00256951/step, 1.67874 hours remaining, 209.410156 MB of memory in use. ENERGY: 7648000 590.0700 1792.6254 1722.9704 86.6388 -212304.7219 18007.0131 0.0000 0.0000 34516.8153 -155588.5889 299.3477 -190105.4042 -155497.1680 298.1932 -163.1117 -130.0324 562520.6777 0.8351 0.8816 LDB: ============= START OF LOAD BALANCING ============== 20132.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 20132.4 LDB: =============== DONE WITH MIGRATION ================ 20132.4 LDB: ============= START OF LOAD BALANCING ============== 20132.6 LDB: Largest compute 5795 load 0.020090 is 16.8% of average load 0.119603 LDB: Average compute 0.001349 is 1.1% of average load 0.119603 LDB: TIME 20132.6 LOAD: AVG 0.119603 MAX 0.167411 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.02 MB LDB: TIME 20132.6 LOAD: AVG 0.119603 MAX 0.167411 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.09 MB LDB: TIME 20132.6 LOAD: AVG 0.119603 MAX 0.167411 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.09 MB LDB: ============== END OF LOAD BALANCING =============== 20132.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20132.6 PRESSURE: 7649000 -68.0209 83.4363 -187.185 83.4364 -217.211 86.6545 -187.183 86.6544 -192.407 GPRESSURE: 7649000 -35.073 138.4 -111.483 112.997 -196.242 152.246 -190.686 79.0942 -148.435 PRESSAVG: 7649000 -57.9537 -1.83215 0.588084 -1.83218 12.9248 16.1154 0.588094 16.1154 9.66945 GPRESSAVG: 7649000 -57.8718 -1.5451 0.794311 -1.80757 13.0303 16.2321 0.00208981 16.1387 9.57832 TIMING: 7649000 CPU: 20131, 0.0025893/step Wall: 20131, 0.0025893/step, 1.69095 hours remaining, 207.558594 MB of memory in use. ENERGY: 7649000 643.6410 1811.6341 1709.6529 103.9137 -211993.6386 17878.5331 0.0000 0.0000 34487.2731 -155358.9907 299.0915 -189846.2638 -155262.1628 299.1388 -159.2127 -126.5832 560367.3418 -11.7865 -11.7544 PRESSURE: 7650000 -284.17 90.0762 47.6684 90.0771 -336.728 43.5407 47.6688 43.5408 -22.6393 GPRESSURE: 7650000 -260.405 90.2708 -9.70109 -22.9863 -270.172 94.2323 77.4926 52.2031 -20.0088 PRESSAVG: 7650000 4.32718 -0.548924 18.5316 -0.548894 37.7631 17.7533 18.5316 17.7534 -28.1811 GPRESSAVG: 7650000 4.23521 -0.918296 18.7957 -0.436712 37.5344 17.339 18.698 17.9809 -28.3493 TIMING: 7650000 CPU: 20133.6, 0.0025758/step Wall: 20133.6, 0.0025758/step, 1.68142 hours remaining, 207.761719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7650000 603.4803 1816.6037 1716.5398 105.1379 -212114.0886 17915.1056 0.0000 0.0000 34526.9187 -155430.3026 299.4353 -189957.2213 -155339.7306 298.7821 -214.5122 -183.5285 560859.3273 4.6364 4.4734 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7650000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7650000 WRITING COORDINATES TO RESTART FILE AT STEP 7650000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7650000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7651000 65.8897 -82.4797 -12.7724 -82.4801 33.8384 151.203 -12.7719 151.203 123.917 GPRESSURE: 7651000 94.4444 -96.9682 70.4859 -70.0627 60.2921 95.8248 -13.1677 201.018 159.6 PRESSAVG: 7651000 30.7532 -1.707 22.3178 -1.70699 7.47375 17.8866 22.3178 17.8867 -23.07 GPRESSAVG: 7651000 30.7355 -1.00878 22.6462 -2.43014 7.40802 17.965 21.9871 17.7842 -23.0386 TIMING: 7651000 CPU: 20136.2, 0.00259137/step Wall: 20136.2, 0.00259137/step, 1.69087 hours remaining, 207.964844 MB of memory in use. ENERGY: 7651000 605.1917 1813.4814 1716.6185 119.5961 -212447.6336 18339.4873 0.0000 0.0000 34713.3696 -155139.8888 301.0523 -189853.2585 -155047.5462 299.6182 74.5483 104.7789 560512.5269 5.0523 5.0350 PRESSURE: 7652000 -127.224 80.9709 47.1135 80.9722 -140.463 -127.912 47.1126 -127.912 -92.5443 GPRESSURE: 7652000 -141.77 129.035 128.469 56.4088 -110.297 -111.395 -36.5612 -43.5657 -10.0822 PRESSAVG: 7652000 -12.4899 -0.0182791 23.3588 -0.0182496 -4.48952 -8.98536 23.3588 -8.98537 16.5513 GPRESSAVG: 7652000 -12.7277 -0.597215 22.7981 0.732139 -4.44413 -8.7398 23.6768 -9.02382 16.5897 TIMING: 7652000 CPU: 20138.8, 0.00258493/step Wall: 20138.8, 0.00258493/step, 1.68595 hours remaining, 207.964844 MB of memory in use. ENERGY: 7652000 592.5813 1810.1352 1705.8808 101.1663 -212006.1621 17975.6169 0.0000 0.0000 34516.6354 -155304.1462 299.3462 -189820.7816 -155205.1607 299.4460 -120.0772 -87.3831 561429.3562 -0.1427 -0.1940 LDB: ============= START OF LOAD BALANCING ============== 20142.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 20142.7 LDB: =============== DONE WITH MIGRATION ================ 20142.7 LDB: ============= START OF LOAD BALANCING ============== 20143 LDB: Largest compute 5795 load 0.019010 is 15.9% of average load 0.119543 LDB: Average compute 0.001349 is 1.1% of average load 0.119543 LDB: TIME 20143 LOAD: AVG 0.119543 MAX 0.16287 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.559 MB LDB: TIME 20143 LOAD: AVG 0.119543 MAX 0.16287 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.785 MB LDB: TIME 20143 LOAD: AVG 0.119543 MAX 0.16287 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.785 MB LDB: ============== END OF LOAD BALANCING =============== 20143 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20143 PRESSURE: 7653000 -31.828 55.9076 -3.60686 55.9075 200.809 -75.4137 -3.60695 -75.4132 40.2843 GPRESSURE: 7653000 -39.16 -10.2644 -48.6856 60.7205 209.69 42.6481 17.5565 -150.343 140.86 PRESSAVG: 7653000 -11.0613 0.223123 21.5686 0.22312 -12.978 -6.96271 21.5686 -6.96272 40.078 GPRESSAVG: 7653000 -10.9039 0.460659 21.671 0.156586 -13.1405 -6.82551 21.0922 -7.13484 40.2351 TIMING: 7653000 CPU: 20141.4, 0.00261105/step Wall: 20141.4, 0.00261105/step, 1.70226 hours remaining, 207.046875 MB of memory in use. ENERGY: 7653000 594.2566 1763.2016 1709.1204 106.8110 -212213.3461 18436.4471 0.0000 0.0000 34437.4048 -155166.1047 298.6590 -189603.5094 -155071.5969 299.3887 69.7552 103.7967 562922.5601 5.3462 5.3969 PRESSURE: 7654000 84.7476 22.2502 -131.76 22.2495 246.484 16.2963 -131.76 16.2961 -46.0834 GPRESSURE: 7654000 138.227 22.6849 -32.7514 60.085 279.357 65.1621 -182.649 31.006 -38.7163 PRESSAVG: 7654000 -25.6766 9.34098 -8.76905 9.34095 14.678 -4.66011 -8.76908 -4.66011 1.47593 GPRESSAVG: 7654000 -25.742 9.67133 -8.45338 9.3979 15.0178 -4.75033 -8.47484 -4.48263 1.14219 TIMING: 7654000 CPU: 20144, 0.00258196/step Wall: 20144, 0.00258196/step, 1.68258 hours remaining, 207.046875 MB of memory in use. ENERGY: 7654000 594.8376 1810.7839 1699.4470 94.5543 -212679.2628 18427.6698 0.0000 0.0000 34583.4557 -155468.5145 299.9257 -190051.9702 -155374.9694 299.4015 95.0495 126.2893 560838.3149 -3.1742 -3.1940 PRESSURE: 7655000 -119.458 60.1362 21.269 60.136 456.043 -22.6042 21.2699 -22.6039 -189.619 GPRESSURE: 7655000 -80.7056 28.3656 -50.4824 38.105 459.044 -7.27329 96.5102 -66.2572 -134.284 PRESSAVG: 7655000 -9.73597 -21.0392 13.4933 -21.0392 -1.94623 9.83115 13.4933 9.8312 11.1634 GPRESSAVG: 7655000 -9.84328 -21.4971 13.0972 -21.3306 -1.97968 9.89131 13.8525 9.71856 11.3247 TIMING: 7655000 CPU: 20146.6, 0.00259446/step Wall: 20146.6, 0.00259446/step, 1.69 hours remaining, 207.046875 MB of memory in use. ENERGY: 7655000 587.2485 1764.7225 1693.2259 102.9423 -212012.2099 18174.0579 0.0000 0.0000 34540.3727 -155149.6400 299.5520 -189690.0127 -155055.8372 299.3785 48.9887 81.3515 561899.1399 -0.1729 -0.1661 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7655000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7655000 WRITING COORDINATES TO RESTART FILE AT STEP 7655000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7655000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7656000 -59.5628 -51.3476 187.231 -51.3477 176.158 -123.412 187.231 -123.411 231.989 GPRESSURE: 7656000 -40.162 -55.0988 140.452 -77.2675 248.018 -161.7 161.442 -92.3742 248.296 PRESSAVG: 7656000 1.02185 14.2089 9.71798 14.2089 4.63242 -5.53649 9.71801 -5.53648 -17.8978 GPRESSAVG: 7656000 1.05871 14.4193 9.9806 14.4327 4.62859 -6.33197 9.16631 -4.80707 -17.9025 TIMING: 7656000 CPU: 20149.2, 0.00262335/step Wall: 20149.2, 0.00262335/step, 1.70809 hours remaining, 207.046875 MB of memory in use. ENERGY: 7656000 599.1946 1778.9179 1675.2730 96.6288 -212443.8020 18438.5255 0.0000 0.0000 34526.1743 -155329.0878 299.4289 -189855.2621 -155231.9724 299.3659 116.1950 152.0507 562470.5661 -4.0812 -4.0717 LDB: ============= START OF LOAD BALANCING ============== 20153.1 LDB: ============== END OF LOAD BALANCING =============== 20153.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20153.1 LDB: ============= START OF LOAD BALANCING ============== 20153.4 LDB: Largest compute 5795 load 0.020209 is 16.9% of average load 0.119672 LDB: Average compute 0.001348 is 1.1% of average load 0.119672 LDB: TIME 20153.4 LOAD: AVG 0.119672 MAX 0.166444 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.613 MB LDB: TIME 20153.4 LOAD: AVG 0.119672 MAX 0.166444 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.715 MB LDB: TIME 20153.4 LOAD: AVG 0.119672 MAX 0.166444 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.715 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20153.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20153.4 PRESSURE: 7657000 -41.1251 134.112 67.4609 134.112 25.7702 -159.449 67.4617 -159.448 232.835 GPRESSURE: 7657000 17.5692 101.579 23.4493 66.0627 101.793 -161.121 7.8112 -172.356 205.437 PRESSAVG: 7657000 -13.2931 -21.0759 20.515 -21.0759 -1.88816 -13.9373 20.515 -13.9373 4.94586 GPRESSAVG: 7657000 -13.3087 -20.9638 20.6606 -21.1021 -1.76991 -13.7786 20.8258 -14.2495 4.88392 TIMING: 7657000 CPU: 20151.8, 0.00258181/step Wall: 20151.8, 0.00258181/step, 1.68033 hours remaining, 209.085938 MB of memory in use. ENERGY: 7657000 630.6316 1810.5570 1690.5600 114.7701 -212469.9859 18327.8275 0.0000 0.0000 34534.4111 -155361.2286 299.5003 -189895.6397 -155271.3922 299.1632 72.4933 108.2662 560310.3285 -3.4118 -3.3982 PRESSURE: 7658000 20.0748 -15.1541 16.2536 -15.1555 -243.195 23.4429 16.2528 23.4438 -201.979 GPRESSURE: 7658000 44.0221 -34.1779 -71.0823 -1.61251 -207.19 64.9772 121.939 48.2606 -163.916 PRESSAVG: 7658000 17.2252 -6.05613 -33.918 -6.05616 -1.0246 1.59261 -33.918 1.5926 -10.5407 GPRESSAVG: 7658000 17.1931 -5.92129 -33.9022 -5.99992 -1.30755 1.6933 -33.8576 1.37905 -10.4991 TIMING: 7658000 CPU: 20154.4, 0.00259168/step Wall: 20154.4, 0.00259168/step, 1.68603 hours remaining, 209.136719 MB of memory in use. ENERGY: 7658000 608.9192 1819.2903 1687.4529 106.8991 -211758.2244 17997.5322 0.0000 0.0000 34509.1173 -155029.0134 299.2810 -189538.1307 -154934.9654 299.8034 -141.6995 -109.0278 562765.1158 1.8866 1.7955 PRESSURE: 7659000 -277.893 55.1888 13.4958 55.189 -35.1396 -27.3359 13.4965 -27.3361 -57.8401 GPRESSURE: 7659000 -214.308 94.8255 -21.1324 31.2511 -16.3268 -10.6005 46.9636 -47.2136 -38.7543 PRESSAVG: 7659000 31.6361 -24.5486 19.1673 -24.5486 20.7756 -6.27157 19.1673 -6.27152 -43.9964 GPRESSAVG: 7659000 31.7408 -25.1797 18.5251 -24.3403 20.9379 -5.75692 19.151 -6.49908 -44.2621 TIMING: 7659000 CPU: 20156.9, 0.00256758/step Wall: 20156.9, 0.00256758/step, 1.66964 hours remaining, 209.136719 MB of memory in use. ENERGY: 7659000 619.7696 1760.8948 1698.9700 104.2339 -211849.3580 18236.0607 0.0000 0.0000 34223.5099 -155205.9192 296.8040 -189429.4290 -155112.7832 299.7918 -123.6243 -89.7965 563960.5234 2.8051 2.8055 PRESSURE: 7660000 14.0295 12.798 10.2813 12.798 -326.873 73.942 10.2798 73.9418 234.273 GPRESSURE: 7660000 76.3141 55.4499 -74.8444 -39.1343 -294.628 113.228 3.98779 12.0825 239.857 PRESSAVG: 7660000 12.0469 -14.0753 2.55807 -14.0752 -16.3132 12.0347 2.55809 12.0347 4.53198 GPRESSAVG: 7660000 11.7473 -13.475 2.49535 -14.1355 -16.3472 11.8709 2.07729 12.3919 4.85622 TIMING: 7660000 CPU: 20159.5, 0.00258011/step Wall: 20159.5, 0.00258011/step, 1.67707 hours remaining, 209.136719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7660000 614.1320 1794.5714 1707.5514 99.0817 -212587.0172 18402.8987 0.0000 0.0000 34586.7873 -155381.9947 299.9546 -189968.7820 -155296.1290 299.4461 -26.1901 7.1812 560696.4393 0.0886 0.0854 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7660000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7660000 WRITING COORDINATES TO RESTART FILE AT STEP 7660000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7660000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 20163.5 LDB: ============== END OF LOAD BALANCING =============== 20163.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20163.5 LDB: ============= START OF LOAD BALANCING ============== 20163.8 LDB: Largest compute 5795 load 0.020869 is 17.4% of average load 0.119678 LDB: Average compute 0.001347 is 1.1% of average load 0.119678 LDB: TIME 20163.8 LOAD: AVG 0.119678 MAX 0.166176 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.816 MB LDB: TIME 20163.8 LOAD: AVG 0.119678 MAX 0.166176 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.816 MB LDB: TIME 20163.8 LOAD: AVG 0.119678 MAX 0.166176 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.816 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20163.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20163.8 PRESSURE: 7661000 116.905 241.651 0.500304 241.651 -173.546 85.828 0.499825 85.8278 105.03 GPRESSURE: 7661000 194.797 254.664 73.3446 258.448 -114.445 32.8864 -85.4397 12.6702 64.1293 PRESSAVG: 7661000 -17.392 -20.0929 2.56315 -20.0929 7.86302 3.04967 2.56318 3.0497 -7.49886 GPRESSAVG: 7661000 -16.9992 -20.2935 2.95256 -20.1021 7.78976 3.18895 2.99295 2.89717 -7.57839 TIMING: 7661000 CPU: 20162.2, 0.00265928/step Wall: 20162.2, 0.00265928/step, 1.72779 hours remaining, 209.097656 MB of memory in use. ENERGY: 7661000 603.6200 1754.1962 1719.7007 114.5767 -212533.1028 18437.1696 0.0000 0.0000 34612.7087 -155291.1309 300.1794 -189903.8395 -155202.5002 298.9034 16.1295 48.1605 562124.9183 -5.6760 -5.5959 PRESSURE: 7662000 289.524 117.423 -67.3417 117.423 81.4589 -71.7337 -67.3421 -71.7342 9.23205 GPRESSURE: 7662000 330.184 115.625 -24.139 137.283 122.517 -48.4809 -44.3292 -25.359 14.1711 PRESSAVG: 7662000 11.4436 12.4045 -6.52139 12.4045 25.6717 8.73288 -6.52142 8.73286 -26.3422 GPRESSAVG: 7662000 11.3422 12.5083 -7.03807 12.6833 25.8208 9.27617 -6.34657 8.5273 -26.4782 TIMING: 7662000 CPU: 20164.7, 0.00258281/step Wall: 20164.7, 0.00258281/step, 1.67739 hours remaining, 209.132812 MB of memory in use. ENERGY: 7662000 615.8879 1747.9625 1693.4694 103.9059 -213224.1055 18655.8663 0.0000 0.0000 34504.1123 -155902.9011 299.2376 -190407.0135 -155808.3753 298.7154 126.7383 155.6239 560648.3402 3.5910 3.5616 PRESSURE: 7663000 -114.665 131.586 68.2319 131.588 -89.5375 84.4454 68.2321 84.4455 -13.2412 GPRESSURE: 7663000 -40.3253 164.8 63.567 202.186 -88.3515 63.8723 60.6421 46.4678 22.8932 PRESSAVG: 7663000 -24.0808 3.97491 -11.9018 3.97493 -1.16459 13.8252 -11.9019 13.8253 19.7732 GPRESSAVG: 7663000 -23.9782 3.69587 -11.7564 3.38875 -1.4137 13.1685 -12.0373 14.0825 19.8922 TIMING: 7663000 CPU: 20167.3, 0.002577/step Wall: 20167.3, 0.002577/step, 1.6729 hours remaining, 209.167969 MB of memory in use. ENERGY: 7663000 632.0393 1793.4255 1678.1257 109.7885 -212234.8012 18132.9063 0.0000 0.0000 34335.8134 -155552.7025 297.7780 -189888.5159 -155460.9505 298.0195 -72.4813 -35.2612 561981.3512 -1.8241 -1.8332 PRESSURE: 7664000 -54.9158 183.509 62.0137 183.51 -223.496 -104.528 62.0139 -104.527 62.0586 GPRESSURE: 7664000 -41.3585 107.17 30.8463 140.162 -113.176 -204.454 22.3313 -39.7035 38.1699 PRESSAVG: 7664000 7.12217 -15.6871 13.2513 -15.6871 19.3455 4.92267 13.2513 4.92265 -45.0033 GPRESSAVG: 7664000 7.13651 -15.6417 13.3696 -15.7615 19.4038 5.03422 12.613 4.87367 -45.0664 TIMING: 7664000 CPU: 20169.9, 0.00257228/step Wall: 20169.9, 0.00257228/step, 1.66912 hours remaining, 209.167969 MB of memory in use. ENERGY: 7664000 588.9482 1817.2194 1682.8983 111.7280 -212480.2552 18357.8147 0.0000 0.0000 34253.4725 -155668.1742 297.0639 -189921.6467 -155579.4073 298.8727 -72.1178 -38.7882 560842.1541 -6.1785 -6.1753 LDB: ============= START OF LOAD BALANCING ============== 20173.8 LDB: ============== END OF LOAD BALANCING =============== 20173.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20173.8 LDB: ============= START OF LOAD BALANCING ============== 20174.1 LDB: Largest compute 5795 load 0.019924 is 16.7% of average load 0.119599 LDB: Average compute 0.001346 is 1.1% of average load 0.119599 LDB: TIME 20174.1 LOAD: AVG 0.119599 MAX 0.166944 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.551 MB LDB: TIME 20174.1 LOAD: AVG 0.119599 MAX 0.166944 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.551 MB LDB: TIME 20174.1 LOAD: AVG 0.119599 MAX 0.166944 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.551 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20174.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20174.1 PRESSURE: 7665000 -264.203 -3.89298 157.08 -3.89225 37.477 -153.733 157.081 -153.733 -343.112 GPRESSURE: 7665000 -254.956 3.37814 180.682 -41.7113 49.2915 -175.011 189.415 -204.29 -272.076 PRESSAVG: 7665000 23.7494 -16.0975 0.0449658 -16.0975 -10.5191 -3.6298 0.0449644 -3.6298 -19.4604 GPRESSAVG: 7665000 23.8648 -15.8681 -0.0553308 -16.1715 -10.3937 -3.33612 0.581991 -3.56555 -19.5314 TIMING: 7665000 CPU: 20172.5, 0.00259395/step Wall: 20172.5, 0.00259395/step, 1.68247 hours remaining, 209.558594 MB of memory in use. ENERGY: 7665000 575.1635 1812.1196 1703.3833 105.9208 -211961.3523 17716.8831 0.0000 0.0000 34403.0798 -155644.8022 298.3613 -190047.8819 -155549.0556 298.3580 -189.9461 -159.2468 562321.5537 -2.0767 -2.0201 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7665000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7665000 WRITING COORDINATES TO RESTART FILE AT STEP 7665000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7665000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7666000 -61.4492 -6.46829 42.1631 -6.46802 -300.147 205.624 42.1637 205.626 -292.884 GPRESSURE: 7666000 -59.5895 12.3827 60.2267 -72.764 -276.399 106.744 37.1728 164.367 -221.883 PRESSAVG: 7666000 6.94412 -4.48068 18.0282 -4.4807 6.56045 10.7886 18.0281 10.7886 -5.77467 GPRESSAVG: 7666000 7.01044 -4.60943 18.2105 -4.15255 6.94778 10.8403 17.935 10.5022 -6.01314 TIMING: 7666000 CPU: 20175.1, 0.00259622/step Wall: 20175.1, 0.00259622/step, 1.68322 hours remaining, 209.683594 MB of memory in use. ENERGY: 7666000 636.3550 1784.5732 1692.6270 103.9080 -212526.0345 18100.6065 0.0000 0.0000 34596.2878 -155611.6769 300.0369 -190207.9647 -155517.4511 298.4676 -218.1602 -185.9570 560765.2112 2.5766 2.6484 PRESSURE: 7667000 35.7052 -179.973 -27.5044 -179.972 114.747 88.998 -27.5042 88.9979 -79.7599 GPRESSURE: 7667000 5.64765 -246.285 -25.1181 -166.977 138.765 90.9899 -35.9141 -10.6736 12.7691 PRESSAVG: 7667000 18.7209 -3.78914 11.0882 -3.78912 -13.8177 10.4787 11.0882 10.4787 0.991704 GPRESSAVG: 7667000 18.6988 -3.9604 10.7085 -4.09335 -14.0378 10.0479 11.3981 10.8515 1.27342 TIMING: 7667000 CPU: 20177.7, 0.00260193/step Wall: 20177.7, 0.00260193/step, 1.6862 hours remaining, 209.683594 MB of memory in use. ENERGY: 7667000 593.0917 1771.7315 1729.0864 101.5551 -212109.8304 18119.5446 0.0000 0.0000 34584.9721 -155209.8489 299.9388 -189794.8210 -155114.4735 299.6507 23.5640 52.3939 560721.7986 1.9650 1.9781 PRESSURE: 7668000 -209.678 65.3097 56.0869 65.3098 -20.8541 -68.8965 56.0873 -68.8962 -17.8913 GPRESSURE: 7668000 -182.834 37.5647 7.44567 60.5936 0.373984 -22.4088 -3.54035 14.7378 33.7289 PRESSAVG: 7668000 7.90439 3.95745 26.5327 3.95748 -36.5859 -0.834458 26.5327 -0.834498 9.33946 GPRESSAVG: 7668000 7.97877 4.37789 26.7681 4.01572 -36.3264 -0.54577 26.4335 -1.26626 9.23171 TIMING: 7668000 CPU: 20180.3, 0.00257253/step Wall: 20180.3, 0.00257253/step, 1.66643 hours remaining, 209.761719 MB of memory in use. ENERGY: 7668000 607.3579 1808.2967 1729.3211 119.8234 -212334.4846 18365.1186 0.0000 0.0000 34487.9685 -155216.5983 299.0975 -189704.5668 -155130.0600 300.0343 -82.8078 -49.5771 564193.5544 -6.4474 -6.3720 LDB: ============= START OF LOAD BALANCING ============== 20184.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 20184.2 LDB: =============== DONE WITH MIGRATION ================ 20184.2 LDB: ============= START OF LOAD BALANCING ============== 20184.4 LDB: Largest compute 5795 load 0.019334 is 16.2% of average load 0.119642 LDB: Average compute 0.001347 is 1.1% of average load 0.119642 LDB: TIME 20184.5 LOAD: AVG 0.119642 MAX 0.164526 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.844 MB LDB: TIME 20184.5 LOAD: AVG 0.119642 MAX 0.164526 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.914 MB LDB: TIME 20184.5 LOAD: AVG 0.119642 MAX 0.164526 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.914 MB LDB: ============== END OF LOAD BALANCING =============== 20184.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20184.5 PRESSURE: 7669000 95.1945 -45.7992 48.4946 -45.8001 -117.803 -42.5384 48.496 -42.5378 117.845 GPRESSURE: 7669000 78.1525 -28.071 28.5943 -0.278862 -37.594 -84.818 134.715 -3.52387 150.294 PRESSAVG: 7669000 8.18932 8.67139 -31.2775 8.67143 19.0491 1.69811 -31.2775 1.69815 -15.4605 GPRESSAVG: 7669000 8.08599 8.35471 -31.458 8.69729 18.8991 1.35553 -31.4062 2.30057 -15.2736 TIMING: 7669000 CPU: 20182.8, 0.0025876/step Wall: 20182.8, 0.0025876/step, 1.67547 hours remaining, 208.175781 MB of memory in use. ENERGY: 7669000 624.0737 1833.6252 1685.8722 105.8658 -212191.6635 18230.1199 0.0000 0.0000 34593.1608 -155118.9459 300.0098 -189712.1067 -155025.4582 299.9004 31.7452 63.6176 562594.0698 3.9260 3.9038 PRESSURE: 7670000 -141.218 106.083 25.1261 106.084 -9.21209 -301.492 25.1257 -301.491 -53.1904 GPRESSURE: 7670000 -169.515 173.012 67.2398 93.5033 25.2507 -266.938 -26.4643 -347.758 47.2918 PRESSAVG: 7670000 6.12362 -34.0598 28.9695 -34.0598 -13.8681 19.2397 28.9694 19.2397 16.1621 GPRESSAVG: 7670000 6.4145 -34.2828 29.2194 -34.1619 -13.9397 19.0684 28.8263 19.2147 15.9495 TIMING: 7670000 CPU: 20185.4, 0.00256826/step Wall: 20185.4, 0.00256826/step, 1.66224 hours remaining, 208.378906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7670000 593.4176 1708.3224 1715.4657 109.7276 -212106.0545 18182.0333 0.0000 0.0000 34615.9395 -155181.1484 300.2074 -189797.0879 -155086.6117 299.6010 -67.8736 -32.3242 564385.6341 2.8059 2.8081 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7670000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7670000 WRITING COORDINATES TO RESTART FILE AT STEP 7670000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7670000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7671000 69.3604 10.5624 -6.70595 10.5617 78.2807 22.4714 -6.70502 22.4701 -57.1481 GPRESSURE: 7671000 80.0571 104.945 9.10532 51.5288 129.747 -17.4745 14.3807 -18.2529 -30.439 PRESSAVG: 7671000 -15.0785 0.567962 29.7697 0.567954 7.16313 -23.5191 29.7697 -23.5191 -11.5474 GPRESSAVG: 7671000 -15.348 0.796786 29.1665 0.440685 7.2563 -23.7441 30.008 -23.6228 -11.4313 TIMING: 7671000 CPU: 20188.1, 0.00265495/step Wall: 20188.1, 0.00265495/step, 1.71761 hours remaining, 208.378906 MB of memory in use. ENERGY: 7671000 618.1807 1780.1637 1692.8393 107.1714 -212442.0258 18397.7462 0.0000 0.0000 34520.1528 -155325.7716 299.3767 -189845.9244 -155234.3682 299.2177 30.1643 59.7883 562089.3085 -6.4876 -6.5076 PRESSURE: 7672000 -45.9841 210.549 -39.8809 210.548 -250.041 -42.6521 -39.8816 -42.652 37.2168 GPRESSURE: 7672000 -18.6611 103.508 -79.4342 289.294 -216.782 1.86372 -35.8782 -41.1275 73.0785 PRESSAVG: 7672000 35.3981 34.0669 -2.73633 34.0669 14.91 -6.75161 -2.73636 -6.75159 -13.2641 GPRESSAVG: 7672000 35.4655 33.8213 -2.20047 34.032 14.738 -6.40465 -2.89032 -6.62704 -13.3996 TIMING: 7672000 CPU: 20190.6, 0.0025626/step Wall: 20190.6, 0.0025626/step, 1.65715 hours remaining, 208.378906 MB of memory in use. ENERGY: 7672000 585.6213 1756.4216 1704.4383 100.1092 -212289.2944 18125.2237 0.0000 0.0000 34250.9489 -155766.5314 297.0420 -190017.4803 -155670.3054 298.9503 -86.2695 -54.1215 562747.7274 12.3480 12.2680 LDB: ============= START OF LOAD BALANCING ============== 20194.6 LDB: ============== END OF LOAD BALANCING =============== 20194.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20194.6 LDB: ============= START OF LOAD BALANCING ============== 20194.8 LDB: Largest compute 5795 load 0.021257 is 17.8% of average load 0.119624 LDB: Average compute 0.001346 is 1.1% of average load 0.119624 LDB: TIME 20194.8 LOAD: AVG 0.119624 MAX 0.166407 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.699 MB LDB: TIME 20194.8 LOAD: AVG 0.119624 MAX 0.166407 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.699 MB LDB: TIME 20194.8 LOAD: AVG 0.119624 MAX 0.166407 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.699 MB LDB: ============== END OF LOAD BALANCING =============== 20194.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20194.8 PRESSURE: 7673000 390.74 -28.6059 -93.8268 -28.6066 -182.559 18.0032 -93.8278 18.0029 174.254 GPRESSURE: 7673000 384.091 -48.4797 -153.908 -20.8295 -124.974 -21.2133 -38.5977 111.069 228.568 PRESSAVG: 7673000 23.8228 3.87776 -1.45709 3.87777 -30.8816 11.102 -1.45711 11.102 0.694061 GPRESSAVG: 7673000 24.0024 4.05531 -1.938 3.81962 -30.8234 11.1708 -1.00222 11.2026 0.734529 TIMING: 7673000 CPU: 20193.2, 0.00258448/step Wall: 20193.2, 0.00258448/step, 1.67058 hours remaining, 207.242188 MB of memory in use. ENERGY: 7673000 597.4381 1794.2010 1684.6451 93.5521 -212418.5644 18463.5712 0.0000 0.0000 34237.4367 -155547.7202 296.9248 -189785.1569 -155460.8687 298.6461 127.4785 162.5617 562362.8824 -2.1216 -2.0288 PRESSURE: 7674000 -154.261 -107.107 -195.551 -107.108 -414.703 -62.2184 -195.549 -62.2195 22.9042 GPRESSURE: 7674000 -124.325 -31.4185 -118.601 -83.6102 -398.796 -81.2707 -198.105 -36.0407 89.5444 PRESSAVG: 7674000 15.757 -5.68049 4.73948 -5.68049 13.2711 16.1558 4.73945 16.1558 -20.4134 GPRESSAVG: 7674000 15.464 -5.39567 5.4868 -5.55923 13.3655 16.0332 4.57428 16.1063 -20.1456 TIMING: 7674000 CPU: 20195.8, 0.00257428/step Wall: 20195.8, 0.00257428/step, 1.66327 hours remaining, 207.242188 MB of memory in use. ENERGY: 7674000 625.3023 1760.0283 1696.2469 108.5454 -211838.3864 18010.8158 0.0000 0.0000 34500.3964 -155137.0514 299.2053 -189637.4478 -155037.0176 298.7158 -182.0202 -144.5253 561714.8912 2.8716 2.8946 PRESSURE: 7675000 141.811 71.0921 22.3442 71.0916 27.9115 -53.1666 22.3451 -53.1656 -177.138 GPRESSURE: 7675000 148.077 65.9317 -48.9356 106.19 42.3113 -38.2528 58.6658 -43.7473 -98.374 PRESSAVG: 7675000 -0.536936 8.70541 -4.25208 8.70535 21.4431 -0.294151 -4.25202 -0.294173 -15.4089 GPRESSAVG: 7675000 -0.466934 8.67755 -4.55348 8.4502 21.3513 -0.209625 -4.17447 -0.318793 -15.6037 TIMING: 7675000 CPU: 20198.4, 0.00256145/step Wall: 20198.4, 0.00256145/step, 1.65427 hours remaining, 207.445312 MB of memory in use. ENERGY: 7675000 582.6296 1826.6888 1681.2541 92.9520 -212084.4801 18199.4653 0.0000 0.0000 34586.7096 -155114.7808 299.9539 -189701.4903 -155021.5415 299.9611 -2.4719 30.6713 563299.6081 1.8324 1.7602 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7675000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7675000 WRITING COORDINATES TO RESTART FILE AT STEP 7675000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7675000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7676000 -142.525 161.665 -101.628 161.663 109.064 -108.259 -101.628 -108.257 -87.4851 GPRESSURE: 7676000 -92.8 122.827 -69.927 213.578 103.94 -139.119 -78.8754 -122.945 -45.8903 PRESSAVG: 7676000 -19.0771 -5.05931 28 -5.05931 -9.77981 5.76267 28 5.76268 28.6701 GPRESSAVG: 7676000 -19.2145 -4.93915 28.4687 -4.77615 -9.74918 5.69115 27.3885 5.79444 28.8071 TIMING: 7676000 CPU: 20202.2, 0.00389058/step Wall: 20202.2, 0.00389058/step, 2.51159 hours remaining, 207.445312 MB of memory in use. ENERGY: 7676000 598.2387 1811.9776 1704.6149 103.1214 -211815.6799 18023.8489 0.0000 0.0000 34521.7432 -155052.1353 299.3905 -189573.8785 -154962.1317 299.9070 -40.3152 -11.5835 562330.4578 -0.0623 -0.0522 LDB: ============= START OF LOAD BALANCING ============== 20206.2 LDB: ============== END OF LOAD BALANCING =============== 20206.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20206.2 LDB: ============= START OF LOAD BALANCING ============== 20206.4 LDB: Largest compute 5795 load 0.019845 is 16.6% of average load 0.119615 LDB: Average compute 0.001342 is 1.1% of average load 0.119615 LDB: TIME 20206.4 LOAD: AVG 0.119615 MAX 0.164439 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.062 MB LDB: TIME 20206.4 LOAD: AVG 0.119615 MAX 0.164439 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.137 MB LDB: TIME 20206.4 LOAD: AVG 0.119615 MAX 0.164439 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.137 MB LDB: ============== END OF LOAD BALANCING =============== 20206.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20206.4 PRESSURE: 7677000 333.9 -132.728 92.5021 -132.727 106.446 -43.467 92.5036 -43.4671 119.183 GPRESSURE: 7677000 356.404 -139.096 101.731 -181.935 113.648 -22.3863 110.448 -26.4123 194.206 PRESSAVG: 7677000 10.858 7.20441 -3.42248 7.20441 -39.7975 -16.2171 -3.42251 -16.2171 22.3192 GPRESSAVG: 7677000 10.9039 7.08926 -3.42527 6.85595 -39.6281 -16.175 -3.05929 -15.8804 22.1698 TIMING: 7677000 CPU: 20204.8, 0.00258925/step Wall: 20204.8, 0.00258925/step, 1.67078 hours remaining, 207.332031 MB of memory in use. ENERGY: 7677000 566.3997 1772.0611 1713.3592 103.5064 -212839.7261 18736.6979 0.0000 0.0000 34416.2989 -155531.4028 298.4760 -189947.7018 -155437.0983 299.2730 186.5098 221.4194 563154.8354 -2.2068 -2.1848 PRESSURE: 7678000 -89.2511 13.4395 260.887 13.4393 -183.16 -86.7381 260.886 -86.7395 110.528 GPRESSURE: 7678000 -99.588 115.206 303.491 -27.2689 -128.719 -174.875 270.12 -84.1529 168.438 PRESSAVG: 7678000 -9.66372 -12.2252 -26.2662 -12.2253 12.4543 -14.7974 -26.2662 -14.7973 3.9767 GPRESSAVG: 7678000 -9.19423 -12.5378 -26.9429 -11.7569 12.3751 -15.11 -25.9219 -14.9094 3.78432 TIMING: 7678000 CPU: 20207.4, 0.00257381/step Wall: 20207.4, 0.00257381/step, 1.66011 hours remaining, 207.332031 MB of memory in use. ENERGY: 7678000 627.7306 1759.3956 1706.6598 120.1130 -212296.6492 18247.3567 0.0000 0.0000 34517.6732 -155317.7205 299.3552 -189835.3937 -155221.4251 299.3338 -53.9610 -19.9566 561645.0486 2.2558 2.3217 PRESSURE: 7679000 269.961 72.2697 -20.2165 72.2706 -37.3654 28.9416 -20.2162 28.9417 100.771 GPRESSURE: 7679000 290.624 71.8014 -0.269336 -6.36959 20.3801 -87.6199 36.625 39.8202 127.044 PRESSAVG: 7679000 34.5801 10.3995 -17.259 10.3995 -0.591745 -42.9505 -17.259 -42.9505 -14.7146 GPRESSAVG: 7679000 34.675 10.3182 -16.9184 10.1313 -0.722885 -42.4331 -17.4805 -43.0529 -14.6168 TIMING: 7679000 CPU: 20210, 0.00256895/step Wall: 20210, 0.00256895/step, 1.65626 hours remaining, 207.332031 MB of memory in use. ENERGY: 7679000 583.4752 1753.6235 1696.5457 94.6699 -212854.4086 18623.3125 0.0000 0.0000 34732.7517 -155370.0302 301.2204 -190102.7819 -155276.7302 299.4377 111.1221 146.0160 561320.6178 6.4246 6.4451 PRESSURE: 7680000 -99.3389 -159.638 224.573 -159.639 -330.526 7.84993 224.575 7.85002 56.6508 GPRESSURE: 7680000 -90.1793 -96.4841 242.07 -189.902 -325.602 38.1825 215.177 4.40666 131.828 PRESSAVG: 7680000 41.8296 -12.5333 16.2649 -12.5333 -11.5489 -22.9419 16.2649 -22.9419 -2.41551 GPRESSAVG: 7680000 41.3738 -11.7753 16.1461 -12.6006 -11.5916 -22.8071 16.4946 -23.1355 -2.29357 TIMING: 7680000 CPU: 20212.6, 0.00258361/step Wall: 20212.6, 0.00258361/step, 1.66499 hours remaining, 207.332031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7680000 610.0197 1813.9975 1713.4481 90.0596 -212261.3097 17994.4668 0.0000 0.0000 34569.5257 -155469.7923 299.8049 -190039.3180 -155380.6117 298.9712 -124.4048 -94.6511 560769.5011 9.2884 9.1629 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7680000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7680000 WRITING COORDINATES TO RESTART FILE AT STEP 7680000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7680000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 20216.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 20216.5 LDB: =============== DONE WITH MIGRATION ================ 20216.5 LDB: ============= START OF LOAD BALANCING ============== 20216.8 LDB: Largest compute 5785 load 0.020520 is 17.2% of average load 0.119563 LDB: Average compute 0.001344 is 1.1% of average load 0.119563 LDB: TIME 20216.8 LOAD: AVG 0.119563 MAX 0.165974 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 210.152 MB LDB: TIME 20216.8 LOAD: AVG 0.119563 MAX 0.165974 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.355 MB LDB: TIME 20216.8 LOAD: AVG 0.119563 MAX 0.165974 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.355 MB LDB: ============== END OF LOAD BALANCING =============== 20216.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20216.8 PRESSURE: 7681000 43.2497 -72.3681 -109.042 -72.3689 33.3351 36.1587 -109.043 36.1598 -9.61232 GPRESSURE: 7681000 57.8843 25.2213 -6.49382 -162.929 58.4068 -39.9689 -65.2547 44.1882 34.8145 PRESSAVG: 7681000 2.41208 6.90574 16.4773 6.90575 -37.2016 11.8435 16.4773 11.8435 35.944 GPRESSAVG: 7681000 2.5808 5.74687 16.1635 6.99037 -37.06 11.8768 16.1423 11.781 35.8389 TIMING: 7681000 CPU: 20215.2, 0.00260336/step Wall: 20215.2, 0.00260336/step, 1.677 hours remaining, 209.324219 MB of memory in use. ENERGY: 7681000 585.6648 1787.8138 1708.7333 112.1642 -212539.4914 18478.0907 0.0000 0.0000 34454.0362 -155412.9884 298.8033 -189867.0246 -155315.6035 298.6428 22.3242 50.3685 562567.4430 0.3848 0.4532 PRESSURE: 7682000 -164.021 89.5416 -64.1956 89.5415 -20.6013 -37.6525 -64.1961 -37.653 -189.117 GPRESSURE: 7682000 -162.27 71.5211 -29.4531 -12.012 -53.0662 -16.233 -146.297 -3.88058 -60.8877 PRESSAVG: 7682000 19.4667 10.1632 0.618933 10.1632 -27.8106 3.2256 0.618934 3.22561 16.4475 GPRESSAVG: 7682000 19.439 10.1087 1.2561 10.1707 -27.8279 3.21104 0.709123 2.94772 16.5002 TIMING: 7682000 CPU: 20217.8, 0.00260018/step Wall: 20217.8, 0.00260018/step, 1.67423 hours remaining, 209.527344 MB of memory in use. ENERGY: 7682000 598.7278 1821.4374 1683.0898 104.3771 -212076.1780 18072.8743 0.0000 0.0000 34662.5302 -155133.1414 300.6114 -189795.6716 -155038.5862 299.2359 -124.5797 -92.0747 561733.4021 2.7012 2.7038 PRESSURE: 7683000 -243.213 -152.635 82.3968 -152.634 -283.608 -49.9781 82.3971 -49.979 -36.4277 GPRESSURE: 7683000 -242.874 -133.876 39.2334 -205.629 -230.152 -108.084 94.4549 -28.3355 22.2195 PRESSAVG: 7683000 -16.9345 -0.701664 -23.5931 -0.701612 30.7533 -13.5277 -23.5931 -13.5276 3.02476 GPRESSAVG: 7683000 -17.036 -0.681503 -23.7834 -1.26236 30.6459 -13.8563 -23.6686 -13.125 3.20082 TIMING: 7683000 CPU: 20220.3, 0.00257131/step Wall: 20220.3, 0.00257131/step, 1.65493 hours remaining, 209.511719 MB of memory in use. ENERGY: 7683000 646.4001 1791.3136 1705.4417 101.9629 -211790.3345 17968.9287 0.0000 0.0000 34694.5824 -154881.7052 300.8894 -189576.2875 -154788.5310 300.5743 -187.7496 -150.2688 561062.3738 5.6145 5.6036 PRESSURE: 7684000 -61.5473 -98.2476 4.96753 -98.2478 -212.977 91.9671 4.96583 91.9671 103.782 GPRESSURE: 7684000 -133.541 35.8031 6.11028 -70.1231 -129.477 135.687 -19.9672 100.615 189.933 PRESSAVG: 7684000 -17.2062 3.05443 -9.94959 3.05442 11.2042 -7.8926 -9.94962 -7.89266 14.7655 GPRESSAVG: 7684000 -17.3809 3.37136 -10.1079 2.98153 11.3959 -7.9073 -9.71777 -8.23434 14.7315 TIMING: 7684000 CPU: 20222.9, 0.00257794/step Wall: 20222.9, 0.00257794/step, 1.65848 hours remaining, 209.527344 MB of memory in use. ENERGY: 7684000 589.4416 1750.1032 1714.4433 112.8772 -212093.5120 18209.8585 0.0000 0.0000 34473.3580 -155243.4302 298.9708 -189716.7882 -155149.8771 299.9546 -56.9143 -24.3615 562802.6474 2.9211 2.9155 LDB: ============= START OF LOAD BALANCING ============== 20226.8 LDB: ============== END OF LOAD BALANCING =============== 20226.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20226.8 LDB: ============= START OF LOAD BALANCING ============== 20227.1 LDB: Largest compute 5795 load 0.021402 is 17.9% of average load 0.119685 LDB: Average compute 0.001341 is 1.1% of average load 0.119685 LDB: TIME 20227.1 LOAD: AVG 0.119685 MAX 0.16487 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.309 MB LDB: TIME 20227.1 LOAD: AVG 0.119685 MAX 0.16487 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.512 MB LDB: TIME 20227.1 LOAD: AVG 0.119685 MAX 0.16487 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.512 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20227.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20227.1 PRESSURE: 7685000 39.6896 -67.4998 -88.8306 -67.4992 37.9992 103.576 -88.8306 103.576 -56.2221 GPRESSURE: 7685000 129.786 -38.3537 -33.9215 -94.625 70.0908 83.3139 -105.267 137.194 -88.9263 PRESSAVG: 7685000 17.5222 30.2299 -15.978 30.2299 3.44199 -8.30275 -15.978 -8.30274 -19.9382 GPRESSAVG: 7685000 17.861 29.6518 -15.6846 30.6135 3.38054 -7.96405 -15.9493 -7.97321 -20.1901 TIMING: 7685000 CPU: 20225.5, 0.00260372/step Wall: 20225.5, 0.00260372/step, 1.67434 hours remaining, 207.597656 MB of memory in use. ENERGY: 7685000 598.3274 1793.4403 1671.1194 104.7778 -212134.8903 18082.7532 0.0000 0.0000 34662.0315 -155222.4407 300.6071 -189884.4722 -155134.0926 299.3255 7.1556 36.9835 561228.7133 0.3420 0.3505 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7685000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7685000 WRITING COORDINATES TO RESTART FILE AT STEP 7685000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7685000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7686000 -368.015 -1.61563 120.339 -1.61596 -186.409 -10.4124 120.338 -10.4126 -141.846 GPRESSURE: 7686000 -391.178 -87.0105 116.401 50.1775 -154.504 29.4134 100.453 -39.1278 -36.4293 PRESSAVG: 7686000 13.1334 -9.86755 -11.8948 -9.86755 -28.1613 -6.92019 -11.8949 -6.92018 20.3711 GPRESSAVG: 7686000 12.8997 -9.53024 -12.0675 -9.89869 -28.0475 -6.63201 -11.624 -6.51529 20.6038 TIMING: 7686000 CPU: 20228.2, 0.002694/step Wall: 20228.2, 0.002694/step, 1.73164 hours remaining, 207.597656 MB of memory in use. ENERGY: 7686000 583.1624 1773.9678 1705.3617 105.0860 -212152.1166 18060.8375 0.0000 0.0000 34576.0957 -155347.6055 299.8618 -189923.7012 -155256.7384 299.8121 -232.0899 -194.0371 562387.5371 1.7810 1.8187 PRESSURE: 7687000 -28.92 -84.2194 163.087 -84.2194 -150.713 159.315 163.087 159.315 -67.7256 GPRESSURE: 7687000 -39.2629 -118.146 280.755 -74.7739 -80.3639 184.488 78.122 153.773 -27.7125 PRESSAVG: 7687000 8.38766 14.1746 42.0094 14.1746 -7.64476 -0.499631 42.0094 -0.499589 -4.54871 GPRESSAVG: 7687000 8.75852 13.8698 42.0966 14.4779 -7.78891 -1.30438 41.6866 -0.476769 -4.65918 TIMING: 7687000 CPU: 20230.8, 0.00257694/step Wall: 20230.8, 0.00257694/step, 1.65568 hours remaining, 207.597656 MB of memory in use. ENERGY: 7687000 598.8993 1792.2472 1709.7437 106.2328 -211947.1938 18010.9355 0.0000 0.0000 34336.2567 -155392.8786 297.7818 -189729.1354 -155293.3326 299.1378 -82.4528 -49.1131 560463.5408 -1.2686 -1.2299 PRESSURE: 7688000 -50.0353 -173.826 23.3641 -173.825 -94.6596 -63.309 23.3648 -63.3098 -9.2522 GPRESSURE: 7688000 -45.2605 -101.222 99.1192 -233.884 -57.9433 -85.9577 -45.7058 -18.3628 38.3537 PRESSAVG: 7688000 -1.60323 -9.80619 13.7446 -9.80617 -7.62289 20.5161 13.7446 20.516 13.477 GPRESSAVG: 7688000 -1.70518 -8.97648 14.412 -10.4221 -7.75971 20.6388 13.3213 20.4037 13.484 TIMING: 7688000 CPU: 20233.4, 0.00259689/step Wall: 20233.4, 0.00259689/step, 1.66778 hours remaining, 207.597656 MB of memory in use. ENERGY: 7688000 567.3868 1825.6391 1682.3872 95.4776 -212364.6808 18384.8288 0.0000 0.0000 34609.4207 -155199.5406 300.1508 -189808.9613 -155103.4414 299.8046 -51.3157 -21.6167 562415.7591 1.4170 1.3397 LDB: ============= START OF LOAD BALANCING ============== 20237.3 LDB: ============== END OF LOAD BALANCING =============== 20237.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20237.3 LDB: ============= START OF LOAD BALANCING ============== 20237.6 LDB: Largest compute 5795 load 0.021076 is 17.6% of average load 0.119609 LDB: Average compute 0.001342 is 1.1% of average load 0.119609 LDB: TIME 20237.6 LOAD: AVG 0.119609 MAX 0.164523 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.141 MB LDB: TIME 20237.6 LOAD: AVG 0.119609 MAX 0.164523 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.141 MB LDB: TIME 20237.6 LOAD: AVG 0.119609 MAX 0.164523 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.141 MB LDB: ============== END OF LOAD BALANCING =============== 20237.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20237.6 PRESSURE: 7689000 -58.0256 -125.469 -86.2838 -125.467 -296.615 -96.4712 -86.284 -96.4708 97.0979 GPRESSURE: 7689000 -26.2109 -40.0834 -83.2156 -162.827 -187.09 -35.1444 -70.2064 -122.063 56.3436 PRESSAVG: 7689000 12.9208 -9.28199 10.0492 -9.28198 3.09852 4.5491 10.0491 4.54909 -18.0113 GPRESSAVG: 7689000 12.9873 -9.50864 9.21989 -9.16648 3.10427 5.00183 10.6546 4.20738 -18.1309 TIMING: 7689000 CPU: 20236, 0.0026085/step Wall: 20236, 0.0026085/step, 1.67451 hours remaining, 208.921875 MB of memory in use. ENERGY: 7689000 598.8827 1809.7951 1696.8275 94.3942 -212174.1801 18155.5105 0.0000 0.0000 34492.5349 -155326.2353 299.1371 -189818.7702 -155236.5090 299.4916 -85.8476 -52.3191 562357.0870 -0.6640 -0.6798 PRESSURE: 7690000 -76.6022 161.144 12.2838 161.144 -13.4416 -80.8316 12.2831 -80.8318 143.246 GPRESSURE: 7690000 -1.12197 99.9391 11.4088 165.8 -17.8585 -102.57 43.6665 -97.6503 176.297 PRESSAVG: 7690000 35.1134 9.327 -18.7401 9.32697 -42.7906 1.97144 -18.74 1.97139 25.081 GPRESSAVG: 7690000 35.1429 9.30779 -18.1905 9.30388 -42.9816 1.98131 -18.6293 1.59484 25.1735 TIMING: 7690000 CPU: 20238.6, 0.00262039/step Wall: 20238.6, 0.00262039/step, 1.68141 hours remaining, 209.351562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7690000 599.8698 1742.0333 1675.5753 98.1501 -212167.3470 18253.3298 0.0000 0.0000 34565.9312 -155232.4575 299.7737 -189798.3887 -155141.3000 299.6057 17.7339 52.4390 561584.9332 5.8013 5.7782 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7690000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7690000 WRITING COORDINATES TO RESTART FILE AT STEP 7690000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7690000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7691000 -136.612 -151.672 50.4847 -151.671 -93.2243 51.8985 50.4849 51.8974 265.367 GPRESSURE: 7691000 -75.2307 -147.44 14.6328 -138.418 -88.9242 57.9604 150.49 25.3405 289.188 PRESSAVG: 7691000 4.02399 7.34902 11.6543 7.34904 -19.5934 11.2499 11.6543 11.2498 22.4679 GPRESSAVG: 7691000 4.0124 7.41534 11.1889 7.28225 -19.2397 11.0912 12.0957 11.2466 22.3134 TIMING: 7691000 CPU: 20241.2, 0.00261684/step Wall: 20241.2, 0.00261684/step, 1.67841 hours remaining, 209.351562 MB of memory in use. ENERGY: 7691000 610.8985 1772.4253 1682.3122 97.9198 -212275.7552 18417.3249 0.0000 0.0000 34665.3112 -155029.5632 300.6356 -189694.8745 -154929.9389 299.4017 11.8435 41.6776 563145.5749 2.2995 2.3620 PRESSURE: 7692000 129.294 -28.6395 62.5566 -28.6385 -299.162 -98.3086 62.5571 -98.3084 -199.673 GPRESSURE: 7692000 136.981 -54.5366 4.52866 -19.5285 -256.45 -46.2645 29.1973 -100.59 -144.663 PRESSAVG: 7692000 -3.36201 15.3522 -40.5781 15.3521 5.07411 21.0243 -40.5781 21.0243 2.76455 GPRESSAVG: 7692000 -3.6955 15.2456 -40.1631 15.055 5.28443 20.9505 -40.8778 21.3142 2.84179 TIMING: 7692000 CPU: 20243.8, 0.00258352/step Wall: 20243.8, 0.00258352/step, 1.65632 hours remaining, 209.351562 MB of memory in use. ENERGY: 7692000 619.4049 1771.6793 1703.9398 88.2442 -211524.7460 17848.1325 0.0000 0.0000 34626.3531 -154866.9922 300.2977 -189493.3453 -154766.7503 299.9914 -123.1802 -88.0440 561799.4105 1.4922 1.4769 LDB: ============= START OF LOAD BALANCING ============== 20247.7 LDB: ============== END OF LOAD BALANCING =============== 20247.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20247.7 LDB: ============= START OF LOAD BALANCING ============== 20248 LDB: Largest compute 5785 load 0.020096 is 16.8% of average load 0.119640 LDB: Average compute 0.001334 is 1.1% of average load 0.119640 LDB: TIME 20248 LOAD: AVG 0.11964 MAX 0.165806 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 210.133 MB LDB: TIME 20248 LOAD: AVG 0.11964 MAX 0.165806 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.152 MB LDB: TIME 20248 LOAD: AVG 0.11964 MAX 0.165806 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.152 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20248 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20248 PRESSURE: 7693000 -53.2868 101.489 210.16 101.487 -189.514 14.1262 210.16 14.1251 -7.0803 GPRESSURE: 7693000 -32.0671 87.1146 183.86 108.8 -182.23 38.3378 185.568 -10.3755 66.1795 PRESSAVG: 7693000 9.59118 10.2954 22.8252 10.2954 -7.68413 -6.95042 22.8252 -6.95045 12.717 GPRESSAVG: 7693000 9.72005 10.5258 22.4456 10.4904 -7.8744 -6.8244 23.0857 -6.88259 12.5487 TIMING: 7693000 CPU: 20246.4, 0.00258781/step Wall: 20246.4, 0.00258781/step, 1.65836 hours remaining, 208.898438 MB of memory in use. ENERGY: 7693000 584.5976 1758.4391 1718.5693 102.3921 -211856.0288 17995.8132 0.0000 0.0000 34702.6554 -154993.5621 300.9594 -189696.2175 -154894.8505 300.0825 -83.2938 -49.3727 562326.9156 4.8747 4.7981 PRESSURE: 7694000 174.654 132.232 54.8273 132.233 89.8784 -51.7785 54.8268 -51.779 -174.587 GPRESSURE: 7694000 180.306 64.8552 103.262 171.188 147.326 -21.2327 106.269 -53.8191 -130.323 PRESSAVG: 7694000 4.60489 32.0063 -21.0971 32.0063 -1.08017 7.81163 -21.097 7.81159 -0.0970818 GPRESSAVG: 7694000 4.59151 31.5636 -21.3599 32.2233 -0.96516 7.75263 -21.3607 7.78166 -0.0262269 TIMING: 7694000 CPU: 20249, 0.00260294/step Wall: 20249, 0.00260294/step, 1.66733 hours remaining, 209.203125 MB of memory in use. ENERGY: 7694000 590.2523 1757.9121 1697.5360 94.2994 -212151.7905 18306.4607 0.0000 0.0000 34453.2675 -155252.0626 298.7966 -189705.3300 -155161.4282 299.7591 29.9820 65.7696 561713.6577 1.1425 1.2000 PRESSURE: 7695000 -192.779 31.9203 -72.8811 31.9201 172.949 -133.342 -72.8817 -133.343 -35.2382 GPRESSURE: 7695000 -113.721 -24.3284 -63.8796 27.6702 181.161 -138.214 -50.6109 -176.458 -12.4704 PRESSAVG: 7695000 -4.09986 8.83945 18.9697 8.83939 0.0653286 -3.75799 18.9696 -3.75802 -5.15709 GPRESSAVG: 7695000 -4.0636 8.68185 19.3556 8.78895 0.0222311 -3.54804 19.2146 -3.64112 -5.20614 TIMING: 7695000 CPU: 20251.6, 0.00259525/step Wall: 20251.6, 0.00259525/step, 1.66168 hours remaining, 209.406250 MB of memory in use. ENERGY: 7695000 588.7546 1780.2638 1690.1454 96.3082 -212194.7571 18293.4641 0.0000 0.0000 34459.5754 -155286.2457 298.8513 -189745.8210 -155194.5793 299.1661 -18.3559 18.3232 560956.8524 -3.0639 -3.0825 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7695000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7695000 WRITING COORDINATES TO RESTART FILE AT STEP 7695000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7695000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7696000 -329.931 -44.7322 76.239 -44.732 -44.8343 157.457 76.2383 157.457 -120.045 GPRESSURE: 7696000 -309.035 -69.3646 66.112 -15.5709 26.6013 87.5685 70.2821 226.708 -124.986 PRESSAVG: 7696000 -17.1317 -12.2813 6.03809 -12.2813 32.2514 -2.00232 6.03808 -2.00229 5.56871 GPRESSAVG: 7696000 -17.4707 -12.1787 6.22815 -12.2865 32.1889 -1.91444 5.43244 -2.10893 6.05101 TIMING: 7696000 CPU: 20254.2, 0.002593/step Wall: 20254.2, 0.002593/step, 1.65952 hours remaining, 209.531250 MB of memory in use. ENERGY: 7696000 597.1671 1784.4716 1685.8527 99.7029 -211772.0879 17870.4281 0.0000 0.0000 34390.4669 -155343.9986 298.2520 -189734.4656 -155250.8694 299.5966 -164.9369 -135.8065 562178.7285 6.8962 6.9231 LDB: ============= START OF LOAD BALANCING ============== 20258.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 20258.1 LDB: =============== DONE WITH MIGRATION ================ 20258.1 LDB: ============= START OF LOAD BALANCING ============== 20258.4 LDB: Largest compute 5795 load 0.020401 is 17.1% of average load 0.119611 LDB: Average compute 0.001332 is 1.1% of average load 0.119611 LDB: TIME 20258.4 LOAD: AVG 0.119611 MAX 0.168784 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.586 MB LDB: TIME 20258.4 LOAD: AVG 0.119611 MAX 0.168784 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.656 MB LDB: TIME 20258.4 LOAD: AVG 0.119611 MAX 0.168784 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.656 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20258.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20258.4 PRESSURE: 7697000 -70.2244 71.7184 -71.8471 71.7184 106.627 58.9326 -71.8478 58.9323 19.3079 GPRESSURE: 7697000 -63.3879 40.7095 -66.5957 71.6385 133.636 119.335 -64.7983 92.8035 87.0311 PRESSAVG: 7697000 50.166 11.0313 -25.8188 11.0313 -52.281 0.247542 -25.8188 0.247573 -1.30128 GPRESSAVG: 7697000 50.3582 11.1226 -26.1971 10.8874 -52.2393 -0.474507 -24.9633 0.702182 -1.46907 TIMING: 7697000 CPU: 20256.8, 0.002598/step Wall: 20256.8, 0.002598/step, 1.662 hours remaining, 208.511719 MB of memory in use. ENERGY: 7697000 604.1193 1824.4676 1684.6793 95.1670 -212445.4305 18392.5367 0.0000 0.0000 34465.5087 -155378.9519 298.9028 -189844.4605 -155286.4204 299.1544 18.5701 52.4265 561816.4382 -1.1388 -1.1167 PRESSURE: 7698000 107.627 -155.825 124.51 -155.825 -151.4 95.1927 124.51 95.1936 -183.051 GPRESSURE: 7698000 150.458 -65.7941 98.4601 -91.6939 -126.446 8.56699 132.293 158.47 -154.816 PRESSAVG: 7698000 -22.6416 -0.694827 0.810478 -0.69481 -5.64393 0.846677 0.810486 0.846663 20.2934 GPRESSAVG: 7698000 -22.5999 -0.444142 0.738052 -0.388345 -5.7225 1.11579 0.684851 0.577078 20.2814 TIMING: 7698000 CPU: 20259.4, 0.00257636/step Wall: 20259.4, 0.00257636/step, 1.64744 hours remaining, 208.714844 MB of memory in use. ENERGY: 7698000 633.2521 1799.8123 1692.4459 106.3277 -212510.9145 18362.7292 0.0000 0.0000 34551.7272 -155364.6200 299.6505 -189916.3473 -155271.8512 298.9774 -75.6078 -43.6014 563048.2820 -2.6641 -2.6803 PRESSURE: 7699000 -219.872 -9.31063 -21.0601 -9.31076 299.495 -77.275 -21.0605 -77.2768 -147.13 GPRESSURE: 7699000 -218.102 -64.1325 -10.1629 19.312 299.811 -157.04 -31.6711 -0.0848882 -57.8213 PRESSAVG: 7699000 30.9843 7.52633 -3.46894 7.52629 -13.2597 8.392 -3.4689 8.39198 1.42679 GPRESSAVG: 7699000 30.7531 7.07858 -3.71652 7.61659 -13.3085 8.38001 -3.28032 8.06752 1.56102 TIMING: 7699000 CPU: 20261.9, 0.00258228/step Wall: 20261.9, 0.00258228/step, 1.6505 hours remaining, 208.714844 MB of memory in use. ENERGY: 7699000 624.1072 1822.1802 1687.2565 95.9402 -212450.9987 18232.3810 0.0000 0.0000 34806.7113 -155182.4223 301.8619 -189989.1336 -155094.9646 299.7191 -22.5024 7.9626 560220.6314 6.3838 6.3352 PRESSURE: 7700000 279.025 14.0106 -150.361 14.0095 171.952 38.9827 -150.362 38.9812 220.043 GPRESSURE: 7700000 296.693 12.1021 -207.009 10.5388 244.812 84.1621 -123.117 19.7796 221.836 PRESSAVG: 7700000 3.90894 -11.8796 -25.2637 -11.8796 32.266 -36.6399 -25.2637 -36.6399 -29.923 GPRESSAVG: 7700000 4.11691 -11.8108 -24.6095 -12.1252 32.3612 -36.5334 -25.5423 -36.2223 -30.1885 TIMING: 7700000 CPU: 20264.5, 0.00257665/step Wall: 20264.5, 0.00257665/step, 1.64619 hours remaining, 208.714844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7700000 579.1495 1816.4252 1703.5025 110.3373 -212502.6087 18671.5192 0.0000 0.0000 34414.4218 -155207.2532 298.4597 -189621.6750 -155114.9569 300.0758 223.6732 254.4470 563885.3691 2.0840 2.0965 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7700000 WRITING VELOCITIES TO RESTART FILE AT STEP 7700000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7700000 WRITING COORDINATES TO RESTART FILE AT STEP 7700000 FINISHED WRITING RESTART COORDINATES LDB: ============= START OF LOAD BALANCING ============== 20268.5 LDB: ============== END OF LOAD BALANCING =============== 20268.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20268.5 LDB: ============= START OF LOAD BALANCING ============== 20268.7 LDB: Largest compute 5795 load 0.020026 is 16.7% of average load 0.119624 LDB: Average compute 0.001337 is 1.1% of average load 0.119624 LDB: TIME 20268.7 LOAD: AVG 0.119624 MAX 0.168321 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.559 MB LDB: TIME 20268.7 LOAD: AVG 0.119624 MAX 0.168321 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.762 MB LDB: TIME 20268.7 LOAD: AVG 0.119624 MAX 0.168321 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.762 MB LDB: ============== END OF LOAD BALANCING =============== 20268.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20268.8 PRESSURE: 7701000 -99.6121 59.5557 -264.911 59.5565 3.11749 -41.2942 -264.911 -41.295 -26.6675 GPRESSURE: 7701000 -99.6271 42.5413 -212.376 76.8596 76.9896 -19.6411 -248.505 -22.2051 3.11335 PRESSAVG: 7701000 -8.88296 -4.56138 -41.6049 -4.56138 -3.4675 0.97701 -41.6049 0.976997 3.26614 GPRESSAVG: 7701000 -8.97397 -4.49681 -42.0533 -4.32788 -3.43341 1.46645 -41.5619 0.561545 3.44446 TIMING: 7701000 CPU: 20267.1, 0.00261648/step Wall: 20267.1, 0.00261648/step, 1.67091 hours remaining, 207.046875 MB of memory in use. ENERGY: 7701000 579.6681 1802.3715 1713.6625 97.6609 -212674.8393 18268.6123 0.0000 0.0000 34452.5397 -155760.3243 298.7903 -190212.8640 -155664.5757 298.8323 -41.0540 -6.5080 561939.3694 -3.0281 -2.9876 PRESSURE: 7702000 -201.725 -4.77626 26.751 -4.77633 -214.774 -99.992 26.7516 -99.9947 -154.42 GPRESSURE: 7702000 -139.957 -103.409 -50.3729 54.4548 -258.209 -147.786 -21.5841 -111.784 -78.2033 PRESSAVG: 7702000 -12.8174 9.76612 -19.8903 9.76609 -17.5942 24.4959 -19.8903 24.4959 23.7783 GPRESSAVG: 7702000 -12.6258 9.21133 -19.5422 9.78952 -17.6202 23.7878 -19.767 25.0044 23.7238 TIMING: 7702000 CPU: 20269.7, 0.00258876/step Wall: 20269.7, 0.00258876/step, 1.65249 hours remaining, 207.285156 MB of memory in use. ENERGY: 7702000 593.0487 1797.0216 1721.3560 99.2882 -212437.1120 18263.8253 0.0000 0.0000 34300.1753 -155662.3969 297.4689 -189962.5722 -155557.9410 297.8112 -190.3066 -158.7899 562540.0658 -2.2111 -2.1741 PRESSURE: 7703000 -86.2318 41.8397 -51.7596 41.8397 -64.5406 42.1054 -51.7593 42.1066 196.198 GPRESSURE: 7703000 -41.2683 13.0363 -106.993 76.1764 -52.8502 15.0194 -34.0263 -27.3932 250.107 PRESSAVG: 7703000 -8.79582 -31.3856 -9.59518 -31.3856 -5.94109 19.4416 -9.59516 19.4416 15.8939 GPRESSAVG: 7703000 -8.87327 -31.3237 -9.37716 -30.9733 -5.9102 19.8146 -10.0406 19.1655 15.9279 TIMING: 7703000 CPU: 20272.3, 0.00258693/step Wall: 20272.3, 0.00258693/step, 1.65061 hours remaining, 207.285156 MB of memory in use. ENERGY: 7703000 587.3069 1774.3926 1697.7763 98.3646 -212418.4886 18347.0068 0.0000 0.0000 34225.2239 -155688.4176 296.8189 -189913.6415 -155600.5118 298.5078 15.1420 51.9962 561223.7193 0.3857 0.3815 PRESSURE: 7704000 -234.045 23.5807 25.6903 23.5826 260.815 -96.1759 25.689 -96.1753 -212.549 GPRESSURE: 7704000 -194.623 20.2867 14.4495 -44.6033 231.616 -96.2842 14.3507 -29.8345 -131.045 PRESSAVG: 7704000 -18.8133 5.61107 -15.9569 5.61111 34.9364 4.54895 -15.9569 4.54896 -8.51126 GPRESSAVG: 7704000 -18.8814 5.35895 -16.2774 5.30867 34.8586 3.72289 -16.2359 5.25106 -8.41963 TIMING: 7704000 CPU: 20274.9, 0.00257382/step Wall: 20274.9, 0.00257382/step, 1.64152 hours remaining, 207.285156 MB of memory in use. ENERGY: 7704000 595.8605 1764.3072 1700.9497 98.9656 -212231.3964 18244.9442 0.0000 0.0000 34581.6465 -155244.7227 299.9100 -189826.3692 -155147.2700 299.1853 -61.9261 -31.3506 561722.9885 2.5373 2.5192 LDB: ============= START OF LOAD BALANCING ============== 20278.8 LDB: ============== END OF LOAD BALANCING =============== 20278.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20278.8 LDB: ============= START OF LOAD BALANCING ============== 20279.1 LDB: Largest compute 5785 load 0.020472 is 17.1% of average load 0.119621 LDB: Average compute 0.001339 is 1.1% of average load 0.119621 LDB: TIME 20279.1 LOAD: AVG 0.119621 MAX 0.16781 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.07 MB LDB: TIME 20279.1 LOAD: AVG 0.119621 MAX 0.16781 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.094 MB LDB: TIME 20279.1 LOAD: AVG 0.119621 MAX 0.16781 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.094 MB LDB: ============== END OF LOAD BALANCING =============== 20279.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20279.1 PRESSURE: 7705000 -95.2482 -37.1529 -10.8504 -37.1524 -268.004 98.2564 -10.8502 98.2578 122.214 GPRESSURE: 7705000 -20.6517 -18.1943 0.421794 -98.5639 -239.408 27.0784 3.96682 78.3307 123.831 PRESSAVG: 7705000 -13.9134 1.73747 1.81423 1.7375 -22.2308 -14.5934 1.81422 -14.5934 16.1164 GPRESSAVG: 7705000 -13.8779 1.90127 2.02961 1.81532 -22.2646 -14.032 1.84941 -14.5752 16.0562 TIMING: 7705000 CPU: 20277.5, 0.00259729/step Wall: 20277.5, 0.00259729/step, 1.65577 hours remaining, 208.585938 MB of memory in use. ENERGY: 7705000 624.9547 1813.0479 1711.9353 115.0425 -212101.4221 18200.1774 0.0000 0.0000 34461.2853 -155174.9790 298.8661 -189636.2644 -155082.8844 299.2400 -80.3458 -45.4093 561835.1548 -6.6759 -6.6954 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7705000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7705000 WRITING COORDINATES TO RESTART FILE AT STEP 7705000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7705000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7706000 -117.074 -164.068 44.4082 -164.068 191.298 94.6013 44.4088 94.601 12.6208 GPRESSURE: 7706000 15.9992 -154.471 35.0988 -188.7 136.567 115.628 51.0322 75.7229 30.1842 PRESSAVG: 7706000 10.9773 11.8834 -6.1547 11.8834 -14.6509 6.42286 -6.15471 6.42285 13.4603 GPRESSAVG: 7706000 10.8222 11.6572 -6.20654 11.6392 -14.5595 6.34223 -5.85419 6.12702 13.3288 TIMING: 7706000 CPU: 20280.1, 0.00259304/step Wall: 20280.1, 0.00259304/step, 1.65234 hours remaining, 208.652344 MB of memory in use. ENERGY: 7706000 593.2336 1779.7159 1733.8997 96.6204 -212206.4844 18372.8685 0.0000 0.0000 34224.9187 -155405.2276 296.8162 -189630.1463 -155310.6513 299.6362 28.9482 60.9169 561718.0172 3.2622 3.1972 PRESSURE: 7707000 -141.558 63.4175 26.8213 63.4173 -76.3335 23.2022 26.8215 23.2018 -150.386 GPRESSURE: 7707000 -68.2422 -0.250249 -39.3905 130.785 -93.3247 7.20775 70.7331 2.48928 -115.219 PRESSAVG: 7707000 2.94374 28.3575 21.2719 28.3575 9.24642 17.9134 21.2719 17.9134 4.79843 GPRESSAVG: 7707000 2.9349 28.523 21.1792 28.6974 9.16347 17.8244 21.5035 17.8358 4.8872 TIMING: 7707000 CPU: 20282.7, 0.00257773/step Wall: 20282.7, 0.00257773/step, 1.64187 hours remaining, 208.652344 MB of memory in use. ENERGY: 7707000 645.1762 1770.6069 1684.4093 83.3623 -212232.4563 18000.2988 0.0000 0.0000 34332.5814 -155716.0214 297.7500 -190048.6028 -155618.9586 298.2908 -122.7591 -92.2621 561651.8216 5.6629 5.6619 PRESSURE: 7708000 144.921 154.355 0.567706 154.355 106.341 -28.7403 0.567182 -28.7396 -12.0113 GPRESSURE: 7708000 174.116 200.34 17.8361 149.421 136.51 14.8428 14.2882 -20.4154 23.4981 PRESSAVG: 7708000 1.14663 -4.12048 6.98963 -4.12046 24.0789 5.38667 6.98964 5.3867 -23.7133 GPRESSAVG: 7708000 0.719376 -3.85312 6.73648 -3.86563 24.118 5.15286 6.85487 5.48064 -23.5489 TIMING: 7708000 CPU: 20285.2, 0.00258215/step Wall: 20285.2, 0.00258215/step, 1.64397 hours remaining, 208.652344 MB of memory in use. ENERGY: 7708000 601.1571 1800.1377 1712.5492 108.6954 -212629.6437 18409.5929 0.0000 0.0000 34514.8385 -155482.6729 299.3306 -189997.5114 -155387.2601 298.9118 79.7500 111.3747 562089.5871 0.5041 0.4295 LDB: ============= START OF LOAD BALANCING ============== 20289.2 LDB: ============== END OF LOAD BALANCING =============== 20289.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20289.2 LDB: ============= START OF LOAD BALANCING ============== 20289.4 LDB: Largest compute 5795 load 0.019541 is 16.3% of average load 0.119547 LDB: Average compute 0.001338 is 1.1% of average load 0.119547 LDB: TIME 20289.4 LOAD: AVG 0.119547 MAX 0.166466 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.605 MB LDB: TIME 20289.4 LOAD: AVG 0.119547 MAX 0.166466 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.668 MB LDB: TIME 20289.4 LOAD: AVG 0.119547 MAX 0.166466 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.668 MB LDB: ============== END OF LOAD BALANCING =============== 20289.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20289.4 PRESSURE: 7709000 -183.447 -94.7944 -148.561 -94.7939 26.6318 93.2155 -148.562 93.2144 182.197 GPRESSURE: 7709000 -110.346 -113.286 -95.7046 13.5229 85.9431 58.2787 -168.755 131.561 157.909 PRESSAVG: 7709000 6.53503 8.71676 6.78684 8.71677 -16.0443 11.3204 6.78681 11.3204 -6.53265 GPRESSAVG: 7709000 6.73593 8.23553 6.53355 8.44499 -16.3268 11.4114 6.91021 10.9592 -6.71273 TIMING: 7709000 CPU: 20287.8, 0.00259076/step Wall: 20287.8, 0.00259076/step, 1.64873 hours remaining, 206.535156 MB of memory in use. ENERGY: 7709000 630.6708 1751.3365 1682.2601 106.6289 -212630.2506 18329.1223 0.0000 0.0000 34304.1209 -155826.1111 297.5031 -190130.2320 -155727.4416 298.4225 8.4605 44.5021 559017.7504 -5.3473 -5.4345 PRESSURE: 7710000 -25.418 -0.544552 94.9748 -0.543674 -75.742 148.182 94.9739 148.182 78.9459 GPRESSURE: 7710000 14.729 0.0989709 -40.3737 -77.3522 -30.8534 143.146 177.816 189.75 79.1279 PRESSAVG: 7710000 0.137548 13.2912 28.554 13.2912 -6.9944 -8.58378 28.554 -8.58381 12.3519 GPRESSAVG: 7710000 0.127965 13.5682 28.8593 13.0251 -7.14476 -8.67213 28.793 -7.93798 12.4258 TIMING: 7710000 CPU: 20290.4, 0.00257177/step Wall: 20290.4, 0.00257177/step, 1.63593 hours remaining, 206.535156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7710000 632.7571 1773.0768 1715.3678 95.4538 -212490.4879 18373.0599 0.0000 0.0000 34381.9371 -155518.8356 298.1780 -189900.7726 -155428.4667 298.3835 -7.4047 21.0012 563146.3281 1.8317 1.8030 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7710000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7710000 WRITING COORDINATES TO RESTART FILE AT STEP 7710000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7710000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7711000 -199.165 -124.591 -63.5557 -124.59 -36.9896 -9.83991 -63.5558 -9.8397 -8.09334 GPRESSURE: 7711000 -100.821 -27.9235 -29.3149 -284.997 -3.01843 70.3343 -29.0675 -88.5121 -42.8287 PRESSAVG: 7711000 10.7716 -9.41554 23.4288 -9.41553 -4.39401 -33.3677 23.4288 -33.3677 -7.02055 GPRESSAVG: 7711000 10.7447 -9.36227 23.7107 -9.51412 -4.07545 -33.3366 23.1655 -33.5177 -7.30203 TIMING: 7711000 CPU: 20293.2, 0.00283909/step Wall: 20293.2, 0.00283909/step, 1.80519 hours remaining, 206.535156 MB of memory in use. ENERGY: 7711000 600.5348 1718.4922 1691.9177 115.9084 -212421.5292 18301.5674 0.0000 0.0000 34444.5613 -155548.5475 298.7211 -189993.1087 -155450.8530 298.7663 -81.4160 -48.8894 563160.8707 -0.2143 -0.2109 PRESSURE: 7712000 293.59 -4.53871 -145.189 -4.53823 -11.334 -55.8704 -145.19 -55.8693 -32.2757 GPRESSURE: 7712000 323.342 -7.68403 -191.421 -6.11438 9.40786 -58.2008 -185.107 -103.952 1.43845 PRESSAVG: 7712000 17.5021 -13.8616 5.34261 -13.8616 -1.41462 -36.2056 5.34261 -36.2056 -9.56895 GPRESSAVG: 7712000 17.2508 -13.9366 4.86139 -13.5874 -1.72419 -36.0097 5.35969 -36.3158 -9.36971 TIMING: 7712000 CPU: 20295.8, 0.00257614/step Wall: 20295.8, 0.00257614/step, 1.63728 hours remaining, 206.535156 MB of memory in use. ENERGY: 7712000 583.0088 1772.7866 1706.0946 105.6088 -212400.3901 18385.6223 0.0000 0.0000 34540.6470 -155306.6220 299.5544 -189847.2690 -155210.8989 298.7257 83.3268 111.3962 562315.7106 2.1729 2.0523 LDB: ============= START OF LOAD BALANCING ============== 20299.7 LDB: ============== END OF LOAD BALANCING =============== 20299.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20299.7 LDB: ============= START OF LOAD BALANCING ============== 20300 LDB: Largest compute 5795 load 0.019409 is 16.2% of average load 0.119577 LDB: Average compute 0.001326 is 1.1% of average load 0.119577 LDB: TIME 20300 LOAD: AVG 0.119577 MAX 0.168135 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.559 MB LDB: TIME 20300 LOAD: AVG 0.119577 MAX 0.168135 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.715 MB LDB: TIME 20300 LOAD: AVG 0.119577 MAX 0.168135 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.715 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20300 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20300 PRESSURE: 7713000 -192.048 157.71 222.17 157.71 -185.525 99.8295 222.17 99.8299 -171.48 GPRESSURE: 7713000 -189.243 88.7684 200.232 148.041 -131.571 83.6572 213.974 -5.71219 -130.44 PRESSAVG: 7713000 0.89953 -7.0137 9.63978 -7.01371 -26.847 2.16355 9.63977 2.16354 21.6682 GPRESSAVG: 7713000 1.0722 -7.20556 9.91317 -7.45227 -26.7892 2.36473 9.91628 1.91119 21.6254 TIMING: 7713000 CPU: 20298.4, 0.00259163/step Wall: 20298.4, 0.00259163/step, 1.6464 hours remaining, 208.566406 MB of memory in use. ENERGY: 7713000 632.0687 1787.0453 1730.2375 94.4072 -212306.7713 18087.5477 0.0000 0.0000 34483.3953 -155492.0696 299.0579 -189975.4648 -155398.8644 299.5252 -183.0173 -150.4178 562723.6974 -1.4264 -1.3639 PRESSURE: 7714000 -26.0556 143.571 394.954 143.57 106.497 -124.057 394.953 -124.058 -53.2397 GPRESSURE: 7714000 -3.76294 -1.30822 313.409 203.742 155.763 -104.218 454.494 -152.888 -18.6036 PRESSAVG: 7714000 27.6706 28.0418 21.1778 28.0418 -8.6838 -12.1787 21.1778 -12.1788 -13.1531 GPRESSAVG: 7714000 27.594 28.0703 21.3724 28.4041 -8.68752 -12.2413 21.0387 -12.0473 -13.3065 TIMING: 7714000 CPU: 20301, 0.00257976/step Wall: 20301, 0.00257976/step, 1.63815 hours remaining, 209.093750 MB of memory in use. ENERGY: 7714000 565.9705 1788.3312 1698.6534 105.8078 -212161.3446 18046.4812 0.0000 0.0000 34537.8882 -155418.2123 299.5305 -189956.1005 -155323.8289 299.3234 9.0671 44.4655 560881.2045 1.9446 1.8667 PRESSURE: 7715000 -17.7661 -39.4794 -13.6094 -39.4785 42.6861 -20.4875 -13.609 -20.4866 -103.691 GPRESSURE: 7715000 -31.4178 -8.24626 62.4244 -34.8715 76.0333 2.1686 -127.627 -83.0452 -25.6479 PRESSAVG: 7715000 -3.92148 5.01043 19.0984 5.0104 18.0709 2.45778 19.0983 2.45779 -1.14649 GPRESSAVG: 7715000 -3.90998 5.01929 18.9949 5.00332 18.0031 2.30733 19.5068 2.27684 -1.10264 TIMING: 7715000 CPU: 20303.6, 0.00260926/step Wall: 20303.6, 0.00260926/step, 1.65615 hours remaining, 209.093750 MB of memory in use. ENERGY: 7715000 584.0692 1756.4479 1701.7428 96.6389 -212178.3964 18252.5285 0.0000 0.0000 34414.1682 -155372.8009 298.4575 -189786.9691 -155280.6829 298.7114 -26.2570 6.3225 559953.5476 4.3343 4.3302 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7715000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7715000 WRITING COORDINATES TO RESTART FILE AT STEP 7715000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7715000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7716000 -148.27 68.0879 142.701 68.0881 -68.0592 -47.7833 142.702 -47.7835 -35.3213 GPRESSURE: 7716000 -93.0936 17.0039 111.41 -15.5343 -55.3676 59.6505 123.769 -62.0861 -4.30975 PRESSAVG: 7716000 -5.16065 12.3799 23.5161 12.3798 30.3413 28.5291 23.5161 28.5291 -41.3493 GPRESSAVG: 7716000 -4.90807 12.4637 23.6584 12.2427 30.434 28.679 23.5625 28.7577 -41.6597 TIMING: 7716000 CPU: 20306.6, 0.00301136/step Wall: 20306.6, 0.00301136/step, 1.91054 hours remaining, 209.093750 MB of memory in use. ENERGY: 7716000 611.9505 1775.5680 1713.1444 82.8340 -212194.2729 18129.8710 0.0000 0.0000 34644.4031 -155236.5019 300.4542 -189880.9050 -155132.1745 299.6240 -83.8836 -50.9236 561633.9830 -5.3896 -5.3779 LDB: ============= START OF LOAD BALANCING ============== 20310.5 LDB: ============== END OF LOAD BALANCING =============== 20310.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20310.5 LDB: ============= START OF LOAD BALANCING ============== 20310.8 LDB: Largest compute 5795 load 0.021479 is 18.0% of average load 0.119608 LDB: Average compute 0.001335 is 1.1% of average load 0.119608 LDB: TIME 20310.8 LOAD: AVG 0.119608 MAX 0.16511 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.789 MB LDB: TIME 20310.8 LOAD: AVG 0.119608 MAX 0.16511 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.793 MB LDB: TIME 20310.8 LOAD: AVG 0.119608 MAX 0.16511 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.793 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20310.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20310.8 PRESSURE: 7717000 -94.6919 -13.4084 -41.8586 -13.4067 -120.544 -17.8512 -41.8594 -17.8513 -69.0238 GPRESSURE: 7717000 -92.7419 -117.48 -4.48173 51.1954 -75.309 -80.2791 -63.052 4.18372 -35.4289 PRESSAVG: 7717000 31.7073 -2.80461 -4.28987 -2.80461 -29.36 -4.06837 -4.28985 -4.06834 17.3174 GPRESSAVG: 7717000 31.7371 -2.94825 -3.97017 -2.684 -29.5335 -4.34106 -4.66206 -3.74686 17.3703 TIMING: 7717000 CPU: 20309.2, 0.00261129/step Wall: 20309.2, 0.00261129/step, 1.65599 hours remaining, 206.839844 MB of memory in use. ENERGY: 7717000 613.3845 1732.2807 1706.8554 100.2215 -211788.9961 18091.2937 0.0000 0.0000 34563.0759 -154981.8844 299.7489 -189544.9603 -154893.0723 299.7239 -94.7532 -67.8266 562416.3987 6.5549 6.5247 PRESSURE: 7718000 -203.222 20.6566 -19.882 20.6562 -122.746 115.792 -19.8818 115.79 -73.6649 GPRESSURE: 7718000 -187.255 -31.0714 -22.5172 37.6999 -74.2177 33.0406 -68.4984 168.313 -32.6417 PRESSAVG: 7718000 2.26283 25.1223 -2.95388 25.1223 0.647022 21.4985 -2.95387 21.4985 -6.02196 GPRESSAVG: 7718000 1.96865 25.2922 -2.90542 24.8971 0.833867 21.762 -2.52382 21.3091 -5.77189 TIMING: 7718000 CPU: 20311.8, 0.00257913/step Wall: 20311.8, 0.00257913/step, 1.63488 hours remaining, 207.042969 MB of memory in use. ENERGY: 7718000 583.6132 1795.3462 1713.6270 102.2491 -211736.3398 17900.7145 0.0000 0.0000 34502.5213 -155138.2685 299.2238 -189640.7898 -155046.4298 299.8231 -133.2110 -98.0383 562410.1276 -1.0374 -0.9898 PRESSURE: 7719000 -118.54 21.3812 -125.208 21.3799 -6.05213 -134.84 -125.208 -134.841 305.661 GPRESSURE: 7719000 -44.5727 46.1362 -84.0323 50.6533 -3.23411 12.3264 -67.4126 -91.3075 327.353 PRESSAVG: 7719000 8.45035 -8.58319 6.63146 -8.58319 3.29476 33.301 6.6314 33.301 -13.9157 GPRESSAVG: 7719000 8.92197 -8.62443 6.47594 -8.23481 3.17721 33.231 6.22235 33.2097 -14.0705 TIMING: 7719000 CPU: 20314.4, 0.00257141/step Wall: 20314.4, 0.00257141/step, 1.62928 hours remaining, 207.042969 MB of memory in use. ENERGY: 7719000 614.6453 1781.7125 1695.1445 101.1175 -212613.5331 18555.9637 0.0000 0.0000 34670.7430 -155194.2065 300.6827 -189864.9495 -155095.5228 299.9054 60.3563 93.1821 561723.6216 -0.7235 -0.6571 PRESSURE: 7720000 125.163 248.726 106.855 248.726 12.9663 -46.7393 106.855 -46.7384 -149.742 GPRESSURE: 7720000 168.942 223.535 92.7135 176.82 52.4728 -45.0819 107.947 -136.124 -141.289 PRESSAVG: 7720000 -17.0894 -31.1363 -15.1716 -31.1362 7.41981 -2.89522 -15.1716 -2.89519 15.6739 GPRESSAVG: 7720000 -17.3542 -31.1411 -15.187 -31.4506 7.60026 -3.07466 -15.1351 -2.87848 15.8435 TIMING: 7720000 CPU: 20316.9, 0.00257035/step Wall: 20316.9, 0.00257035/step, 1.62789 hours remaining, 207.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7720000 620.3504 1788.7600 1697.7755 105.1344 -212178.9168 18097.4059 0.0000 0.0000 34623.0055 -155246.4852 300.2687 -189869.4906 -155152.8973 299.8641 -3.8710 26.7087 559825.8583 2.0014 2.0299 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7720000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7720000 WRITING COORDINATES TO RESTART FILE AT STEP 7720000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7720000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 20320.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 20320.9 LDB: =============== DONE WITH MIGRATION ================ 20320.9 LDB: ============= START OF LOAD BALANCING ============== 20321.1 LDB: Largest compute 5785 load 0.019906 is 16.6% of average load 0.119609 LDB: Average compute 0.001337 is 1.1% of average load 0.119609 LDB: TIME 20321.1 LOAD: AVG 0.119609 MAX 0.16431 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.605 MB LDB: TIME 20321.1 LOAD: AVG 0.119609 MAX 0.16431 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.609 MB LDB: TIME 20321.1 LOAD: AVG 0.119609 MAX 0.16431 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.609 MB LDB: ============== END OF LOAD BALANCING =============== 20321.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20321.2 PRESSURE: 7721000 -209.458 -34.4437 185.618 -34.4427 26.597 -247.74 185.618 -247.741 123.497 GPRESSURE: 7721000 -183.307 33.5152 241.705 -78.1414 49.8724 -248.839 215.211 -221.784 173.209 PRESSAVG: 7721000 -31.8902 12.9931 -6.02049 12.9931 2.32241 -18.9399 -6.02045 -18.9399 35.2434 GPRESSAVG: 7721000 -31.7366 13.3999 -6.26753 12.6535 2.34971 -19.0776 -6.08905 -18.3794 35.3786 TIMING: 7721000 CPU: 20319.5, 0.0025964/step Wall: 20319.5, 0.0025964/step, 1.64367 hours remaining, 207.894531 MB of memory in use. ENERGY: 7721000 608.3023 1798.7420 1707.8900 108.4838 -212039.6429 18205.7042 0.0000 0.0000 34448.3200 -155162.2005 298.7537 -189610.5205 -155061.3678 299.2192 -19.7880 13.2583 562836.1945 1.8919 1.9973 PRESSURE: 7722000 -5.3124 -131.64 198.177 -131.639 -8.09714 -116.618 198.175 -116.619 22.3353 GPRESSURE: 7722000 9.29605 -133.42 156.409 -157.974 19.5173 -83.4499 194.309 -92.5297 69.7238 PRESSAVG: 7722000 -12.2615 -7.35423 -12.5682 -7.35424 -5.74138 -10.1362 -12.5682 -10.1362 22.9626 GPRESSAVG: 7722000 -12.3294 -7.713 -12.8101 -6.90622 -5.47545 -10.1353 -12.449 -10.3938 22.6917 TIMING: 7722000 CPU: 20322.1, 0.00257167/step Wall: 20322.1, 0.00257167/step, 1.6273 hours remaining, 207.894531 MB of memory in use. ENERGY: 7722000 580.5092 1753.3659 1701.9438 95.5146 -212517.5920 18305.0826 0.0000 0.0000 34750.9937 -155330.1823 301.3786 -190081.1760 -155236.7984 299.4807 2.9752 32.8457 563453.3654 1.6532 1.6289 PRESSURE: 7723000 116.145 39.5788 -136.128 39.5785 -55.1276 -14.8147 -136.127 -14.8149 -8.97411 GPRESSURE: 7723000 92.3397 47.8879 -128.672 8.59762 -24.2935 82.699 -129.564 -109.182 81.0535 PRESSAVG: 7723000 -14.5936 -19.7429 0.251357 -19.7429 18.6589 16.1823 0.251332 16.1823 8.69939 GPRESSAVG: 7723000 -14.6327 -19.8461 0.757501 -19.44 18.5191 15.6288 0.0258624 16.7043 8.76254 TIMING: 7723000 CPU: 20324.7, 0.00257278/step Wall: 20324.7, 0.00257278/step, 1.62728 hours remaining, 207.894531 MB of memory in use. ENERGY: 7723000 574.9417 1762.8971 1715.0509 90.1577 -212635.6325 18390.1243 0.0000 0.0000 34610.9692 -155491.4916 300.1643 -190102.4608 -155394.2392 298.6770 17.3478 49.6999 563954.1645 4.2549 4.2163 PRESSURE: 7724000 249.32 -25.5029 -76.6432 -25.5025 -134.069 59.0808 -76.6426 59.08 111.22 GPRESSURE: 7724000 220.037 5.99722 -77.9332 -4.7329 -49.2153 29.1769 -12.2204 126.506 158.506 PRESSAVG: 7724000 17.9174 4.7342 -15.2065 4.73421 -20.2338 -10.9017 -15.2065 -10.9017 -4.26442 GPRESSAVG: 7724000 17.6945 5.04273 -15.2881 4.44182 -20.2245 -10.3473 -14.9965 -11.2755 -4.01742 TIMING: 7724000 CPU: 20327.3, 0.00257085/step Wall: 20327.3, 0.00257085/step, 1.62535 hours remaining, 207.894531 MB of memory in use. ENERGY: 7724000 570.7621 1803.4565 1716.2506 110.9921 -212658.3779 18426.6597 0.0000 0.0000 34445.3854 -155584.8716 298.7282 -190030.2570 -155487.7296 299.0903 75.4905 109.7756 562257.2704 -2.1936 -2.1825 LDB: ============= START OF LOAD BALANCING ============== 20331.2 LDB: ============== END OF LOAD BALANCING =============== 20331.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20331.2 LDB: ============= START OF LOAD BALANCING ============== 20331.4 LDB: Largest compute 5795 load 0.019922 is 16.7% of average load 0.119651 LDB: Average compute 0.001337 is 1.1% of average load 0.119651 LDB: TIME 20331.4 LOAD: AVG 0.119651 MAX 0.166359 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.582 MB LDB: TIME 20331.4 LOAD: AVG 0.119651 MAX 0.166359 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.809 MB LDB: TIME 20331.4 LOAD: AVG 0.119651 MAX 0.166359 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.809 MB LDB: ============== END OF LOAD BALANCING =============== 20331.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20331.4 PRESSURE: 7725000 -336.426 229.885 -34.1695 229.885 -122.58 43.7308 -34.1693 43.7303 88.15 GPRESSURE: 7725000 -293.474 253.626 -81.8131 159.047 -93.7089 181.064 -30.2139 -87.9663 109.203 PRESSAVG: 7725000 -0.740153 -17.696 -0.600884 -17.6961 -18.6339 -21.1538 -0.600893 -21.1539 -2.67654 GPRESSAVG: 7725000 -0.379748 -17.4216 -0.0822414 -17.8763 -18.731 -21.1697 -0.632645 -21.5242 -2.86799 TIMING: 7725000 CPU: 20329.8, 0.00258546/step Wall: 20329.8, 0.00258546/step, 1.63387 hours remaining, 209.281250 MB of memory in use. ENERGY: 7725000 596.5412 1831.5860 1676.1208 94.4914 -212354.2663 18096.9907 0.0000 0.0000 34659.3844 -155399.1517 300.5842 -190058.5361 -155305.5592 298.8152 -123.6187 -92.6600 560795.8321 -7.3502 -7.3262 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7725000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7725000 WRITING COORDINATES TO RESTART FILE AT STEP 7725000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7725000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7726000 -85.1517 14.4308 -21.3698 14.4305 -221.477 -4.80661 -21.3705 -4.80665 117.84 GPRESSURE: 7726000 -42.6956 -136.515 43.0554 85.6046 -177.005 23.968 7.79141 -54.1186 122.456 PRESSAVG: 7726000 15.777 -14.4112 26.3031 -14.4112 -49.9502 -20.7007 26.303 -20.7007 13.8736 GPRESSAVG: 7726000 15.8822 -14.9086 26.2088 -14.1653 -50.0762 -20.8383 26.1275 -20.6911 14.0489 TIMING: 7726000 CPU: 20332.4, 0.002583/step Wall: 20332.4, 0.002583/step, 1.6316 hours remaining, 209.609375 MB of memory in use. ENERGY: 7726000 577.8373 1806.7464 1704.4627 103.8380 -212532.9270 18175.8430 0.0000 0.0000 34619.5571 -155544.6425 300.2388 -190164.1996 -155452.4266 299.1587 -62.9298 -32.4147 561254.5594 -6.7665 -6.7150 PRESSURE: 7727000 -30.2939 -87.2169 -45.4403 -87.2167 23.0228 59.19 -45.4418 59.1903 -14.1017 GPRESSURE: 7727000 11.9102 -74.3693 1.93011 -101.529 24.0312 99.65 -96.2023 72.5955 30.8066 PRESSAVG: 7727000 -8.62779 12.4735 -13.9954 12.4735 -9.73705 -5.95422 -13.9954 -5.95423 0.39619 GPRESSAVG: 7727000 -8.63374 12.6235 -13.6864 12.5812 -9.87342 -5.79119 -13.8367 -5.99873 0.317423 TIMING: 7727000 CPU: 20335, 0.00256772/step Wall: 20335, 0.00256772/step, 1.62123 hours remaining, 209.609375 MB of memory in use. ENERGY: 7727000 602.7922 1769.8777 1720.1509 105.1661 -212352.0154 18215.6996 0.0000 0.0000 34580.9500 -155357.3790 299.9039 -189938.3290 -155261.6573 298.9890 -7.1243 22.2493 560455.1182 -5.9895 -6.0632 PRESSURE: 7728000 -388.125 205.559 -131.27 205.558 -82.6254 56.9443 -131.269 56.9446 -1.38048 GPRESSURE: 7728000 -294.26 245.295 -168.196 217.578 -56.4989 85.946 -53.4291 13.8406 -27.8742 PRESSAVG: 7728000 -27.1405 2.16381 20.4192 2.16384 -2.01414 -0.513029 20.4192 -0.513063 32.3995 GPRESSAVG: 7728000 -27.1507 2.61115 20.0513 1.73219 -2.06719 -0.851122 20.7672 -0.0680086 32.1132 TIMING: 7728000 CPU: 20337.6, 0.00257603/step Wall: 20337.6, 0.00257603/step, 1.62576 hours remaining, 209.609375 MB of memory in use. ENERGY: 7728000 618.4096 1757.8295 1731.4652 94.8148 -211852.3465 18052.7017 0.0000 0.0000 34388.6116 -155208.5140 298.2359 -189597.1256 -155117.4551 299.5827 -157.3769 -126.2109 562683.1616 1.0816 0.9651 LDB: ============= START OF LOAD BALANCING ============== 20341.5 LDB: ============== END OF LOAD BALANCING =============== 20341.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20341.5 LDB: ============= START OF LOAD BALANCING ============== 20341.8 LDB: Largest compute 5795 load 0.019693 is 16.5% of average load 0.119654 LDB: Average compute 0.001339 is 1.1% of average load 0.119654 LDB: TIME 20341.8 LOAD: AVG 0.119654 MAX 0.165766 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.531 MB LDB: TIME 20341.8 LOAD: AVG 0.119654 MAX 0.165766 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.602 MB LDB: TIME 20341.8 LOAD: AVG 0.119654 MAX 0.165766 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.602 MB LDB: ============== END OF LOAD BALANCING =============== 20341.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20341.8 PRESSURE: 7729000 140.481 4.20495 133.871 4.20431 112.198 100.584 133.87 100.585 167.378 GPRESSURE: 7729000 218.373 75.7983 141.604 -76.1656 117.576 155.085 152.394 125.433 198.801 PRESSAVG: 7729000 -10.6363 7.4413 -4.03578 7.44128 4.61328 0.459829 -4.0358 0.459854 33.1272 GPRESSAVG: 7729000 -10.6629 7.04589 -4.03815 7.37953 4.70122 0.800168 -3.72218 -0.160023 33.0155 TIMING: 7729000 CPU: 20340.2, 0.00258891/step Wall: 20340.2, 0.00258891/step, 1.63317 hours remaining, 209.675781 MB of memory in use. ENERGY: 7729000 586.1305 1768.5482 1725.0183 102.0983 -212524.2145 18423.1946 0.0000 0.0000 34446.5162 -155472.7084 298.7381 -189919.2246 -155384.2047 299.0875 140.0192 178.2500 560667.1016 9.0347 9.0179 PRESSURE: 7730000 -24.294 -142.231 65.334 -142.231 -108.23 120.049 65.3346 120.051 -182.736 GPRESSURE: 7730000 -13.4703 -199.695 17.4181 -218.693 -39.3812 115.007 61.9243 91.5683 -165.819 PRESSAVG: 7730000 -0.714359 -11.2587 15.3035 -11.2587 37.28 0.434421 15.3035 0.434387 -19.8642 GPRESSAVG: 7730000 -0.757451 -11.1004 15.0534 -11.3246 37.0639 0.154881 15.0284 0.525122 -19.4369 TIMING: 7730000 CPU: 20342.7, 0.00257402/step Wall: 20342.7, 0.00257402/step, 1.62306 hours remaining, 209.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7730000 608.8478 1823.4452 1720.9975 94.7782 -211991.0701 18105.7061 0.0000 0.0000 34412.2398 -155225.0555 298.4408 -189637.2953 -155136.5645 299.7019 -105.0866 -72.8901 563325.1117 5.5672 5.6232 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7730000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7730000 WRITING COORDINATES TO RESTART FILE AT STEP 7730000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7730000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7731000 -80.573 26.9274 53.941 26.9288 112.105 78.5355 53.9401 78.537 16.899 GPRESSURE: 7731000 -33.7638 92.2577 -10.5702 -11.9717 169.709 27.3715 99.0941 166.814 17.7668 PRESSAVG: 7731000 2.80305 6.78218 0.196709 6.7822 2.05871 13.218 0.196714 13.2181 -23.8408 GPRESSAVG: 7731000 2.54513 6.8477 0.940095 7.21953 2.3157 13.1076 0.0235872 13.2533 -23.9741 TIMING: 7731000 CPU: 20345.4, 0.00262873/step Wall: 20345.4, 0.00262873/step, 1.65683 hours remaining, 209.675781 MB of memory in use. ENERGY: 7731000 574.7904 1766.0240 1705.7117 105.4777 -211887.0707 17952.7649 0.0000 0.0000 34594.5141 -155187.7878 300.0216 -189782.3019 -155099.5628 299.6645 16.1436 51.2374 560671.1783 -6.3263 -6.3711 PRESSURE: 7732000 103.257 -58.4834 209.107 -58.4829 113.319 -72.9458 209.108 -72.9459 -145.168 GPRESSURE: 7732000 153.807 -59.8149 196.84 -49.3762 110.419 -84.1517 154.356 -44.2445 -93.5852 PRESSAVG: 7732000 9.24021 0.395919 18.9859 0.395932 -3.82905 -9.1544 18.9859 -9.15439 -19.9948 GPRESSAVG: 7732000 9.02974 0.23736 18.3634 0.230236 -4.16514 -8.76396 19.0378 -9.3914 -19.6126 TIMING: 7732000 CPU: 20347.9, 0.00257034/step Wall: 20347.9, 0.00257034/step, 1.61932 hours remaining, 209.675781 MB of memory in use. ENERGY: 7732000 611.8321 1791.6292 1699.7876 100.9253 -212517.4491 18383.8586 0.0000 0.0000 34557.8292 -155371.5871 299.7034 -189929.4163 -155276.6344 299.6949 23.8028 56.8802 562906.9490 -4.8612 -4.9160 LDB: ============= START OF LOAD BALANCING ============== 20351.9 LDB: ============== END OF LOAD BALANCING =============== 20351.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20351.9 LDB: ============= START OF LOAD BALANCING ============== 20352.1 LDB: Largest compute 5795 load 0.020734 is 17.3% of average load 0.119618 LDB: Average compute 0.001340 is 1.1% of average load 0.119618 LDB: TIME 20352.1 LOAD: AVG 0.119618 MAX 0.169055 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.094 MB LDB: TIME 20352.1 LOAD: AVG 0.119618 MAX 0.169055 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.211 MB LDB: TIME 20352.1 LOAD: AVG 0.119618 MAX 0.169055 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.211 MB LDB: ============== END OF LOAD BALANCING =============== 20352.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20352.1 PRESSURE: 7733000 50.414 -76.9336 -97.1649 -76.9332 139.858 17.7381 -97.1647 17.7369 230.869 GPRESSURE: 7733000 58.1322 -32.0851 -73.8689 -66.7758 177.823 -118.512 -57.9034 115.605 304.189 PRESSAVG: 7733000 -12.2602 14.1868 26.0965 14.1867 6.73659 4.22393 26.0965 4.22391 4.8017 GPRESSAVG: 7733000 -12.334 14.7422 25.9187 14.0425 6.84956 3.80701 26.5192 4.71785 4.49956 TIMING: 7733000 CPU: 20350.5, 0.00258764/step Wall: 20350.5, 0.00258764/step, 1.6295 hours remaining, 210.144531 MB of memory in use. ENERGY: 7733000 598.0906 1815.6880 1696.7871 111.9139 -212635.0608 18503.7838 0.0000 0.0000 34531.3240 -155377.4734 299.4735 -189908.7974 -155293.0208 298.9467 140.3804 180.0481 561474.6807 -0.2406 -0.3283 PRESSURE: 7734000 171.845 -15.3713 -99.1767 -15.3717 15.692 -15.5341 -99.1774 -15.5343 167.064 GPRESSURE: 7734000 284.451 -17.1181 -75.7132 -61.363 10.1005 29.4036 -193.322 -86.756 153.095 PRESSAVG: 7734000 22.8898 -14.7862 -12.6682 -14.7862 24.4019 3.45719 -12.6682 3.45724 -40.379 GPRESSAVG: 7734000 22.7502 -14.9435 -12.6429 -14.8406 24.3167 3.82247 -12.744 2.93113 -40.2857 TIMING: 7734000 CPU: 20353.1, 0.00257336/step Wall: 20353.1, 0.00257336/step, 1.61979 hours remaining, 210.425781 MB of memory in use. ENERGY: 7734000 581.7944 1770.8802 1695.9017 89.9170 -212425.1954 18463.7848 0.0000 0.0000 34682.4524 -155140.4650 300.7842 -189822.9174 -155045.5517 299.6019 118.2005 149.2154 562417.6331 2.3042 2.2604 PRESSURE: 7735000 13.5219 -33.25 -280.183 -33.2502 -68.3113 168.785 -280.184 168.785 -38.8612 GPRESSURE: 7735000 6.85676 -44.3459 -354.939 -23.9633 -28.0055 108.655 -195.026 113.112 12.7969 PRESSAVG: 7735000 28.6159 5.7406 2.53232 5.74057 -25.434 -8.38888 2.53229 -8.38884 -9.16921 GPRESSAVG: 7735000 28.4671 5.5116 2.75248 6.31713 -25.3959 -8.51592 2.51516 -8.07319 -9.11687 TIMING: 7735000 CPU: 20355.7, 0.00257411/step Wall: 20355.7, 0.00257411/step, 1.61954 hours remaining, 210.425781 MB of memory in use. ENERGY: 7735000 591.1357 1868.7921 1710.8668 99.2929 -212346.0053 18224.2424 0.0000 0.0000 34638.8415 -155212.8340 300.4060 -189851.6755 -155112.4075 299.8145 -31.2169 -2.7839 561963.7582 -1.9958 -2.0152 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7735000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7735000 WRITING COORDINATES TO RESTART FILE AT STEP 7735000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7735000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7736000 -135.114 -40.2545 -66.2832 -40.2548 -71.7218 -77.6735 -66.2832 -77.6729 -215.598 GPRESSURE: 7736000 -85.527 -2.99043 -80.5203 -28.2652 -92.4919 -38.4578 -20.2874 -153.49 -141.382 PRESSAVG: 7736000 12.3802 0.815544 -7.40908 0.815583 -6.0015 -1.88221 -7.40905 -1.88221 -12.4182 GPRESSAVG: 7736000 12.0255 1.22496 -7.19687 0.478507 -5.93672 -2.25 -7.38148 -1.45896 -12.4733 TIMING: 7736000 CPU: 20358.3, 0.00259422/step Wall: 20358.3, 0.00259422/step, 1.63148 hours remaining, 210.425781 MB of memory in use. ENERGY: 7736000 596.5598 1740.6794 1703.6531 99.1916 -211877.1722 18071.7719 0.0000 0.0000 34565.0738 -155100.2426 299.7662 -189665.3164 -155009.4285 299.7319 -140.8114 -106.4671 563515.8478 -2.0132 -2.1282 LDB: ============= START OF LOAD BALANCING ============== 20362.2 LDB: ============== END OF LOAD BALANCING =============== 20362.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20362.2 LDB: ============= START OF LOAD BALANCING ============== 20362.4 LDB: Largest compute 5795 load 0.019446 is 16.3% of average load 0.119581 LDB: Average compute 0.001346 is 1.1% of average load 0.119581 LDB: TIME 20362.4 LOAD: AVG 0.119581 MAX 0.167291 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.02 MB LDB: TIME 20362.4 LOAD: AVG 0.119581 MAX 0.167291 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.082 MB LDB: TIME 20362.4 LOAD: AVG 0.119581 MAX 0.167291 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.082 MB LDB: ============== END OF LOAD BALANCING =============== 20362.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20362.5 PRESSURE: 7737000 -44.6273 -46.7848 12.442 -46.7856 -86.5183 94.946 12.4421 94.9473 -116.003 GPRESSURE: 7737000 14.9182 -58.38 -51.5188 18.1003 -33.8091 54.4844 63.733 150.778 -122.716 PRESSAVG: 7737000 1.0569 -29.4943 -19.3676 -29.4943 -10.2464 1.83903 -19.3676 1.83901 8.03909 GPRESSAVG: 7737000 1.23318 -29.7354 -19.3162 -29.1757 -10.4302 2.57214 -19.1782 1.19898 8.22829 TIMING: 7737000 CPU: 20360.8, 0.00258127/step Wall: 20360.8, 0.00258127/step, 1.62261 hours remaining, 208.421875 MB of memory in use. ENERGY: 7737000 586.8887 1747.4299 1703.4205 95.1250 -212358.0993 18245.4503 0.0000 0.0000 34368.6732 -155611.1118 298.0630 -189979.7850 -155522.5515 298.7246 -82.3830 -47.2024 562249.2448 -0.3835 -0.3229 PRESSURE: 7738000 97.654 78.6327 41.4777 78.6317 129.556 23.5831 41.4777 23.5833 79.3003 GPRESSURE: 7738000 139.999 115.62 7.44872 89.7703 184.914 5.53128 73.9032 -1.47507 82.6493 PRESSAVG: 7738000 -32.9513 -30.6454 10.9639 -30.6454 -11.8839 8.62402 10.9638 8.62404 38.8023 GPRESSAVG: 7738000 -32.9516 -30.7197 10.465 -31.1409 -11.6729 8.04965 10.6272 9.27432 38.7598 TIMING: 7738000 CPU: 20363.4, 0.00256785/step Wall: 20363.4, 0.00256785/step, 1.61347 hours remaining, 208.566406 MB of memory in use. ENERGY: 7738000 591.8810 1784.9804 1720.1974 96.5637 -212888.0752 18574.6740 0.0000 0.0000 34369.2126 -155750.5661 298.0676 -190119.7787 -155660.8966 298.4367 102.1700 135.8540 560925.3883 -2.0110 -1.9549 PRESSURE: 7739000 229.156 21.6097 117.342 21.6096 -28.9562 92.4761 117.341 92.4761 92.266 GPRESSURE: 7739000 201.135 89.7434 78.5155 -51.1982 4.12685 82.7493 90.5523 50.251 180.504 PRESSAVG: 7739000 36.7834 -37.1589 25.0703 -37.1588 -16.3654 -4.35363 25.0703 -4.3536 -23.4969 GPRESSAVG: 7739000 36.5708 -37.008 24.852 -37.1788 -16.208 -4.08512 25.5766 -4.52386 -23.3935 TIMING: 7739000 CPU: 20366, 0.00256482/step Wall: 20366, 0.00256482/step, 1.61085 hours remaining, 208.636719 MB of memory in use. ENERGY: 7739000 575.7646 1781.8386 1711.9419 111.5755 -212588.6945 18430.6197 0.0000 0.0000 34488.5703 -155488.3839 299.1028 -189976.9542 -155391.9817 298.1105 97.4885 128.5886 562109.5852 -1.0263 -1.0102 PRESSURE: 7740000 -313.049 87.7751 -51.9855 87.7755 -133.131 103.041 -51.9846 103.041 -57.652 GPRESSURE: 7740000 -232.42 45.0324 -45.6051 88.705 -141.712 149.579 -152.529 99.9005 -42.5144 PRESSAVG: 7740000 4.32941 -24.8556 -5.49125 -24.8556 21.8366 39.3081 -5.49124 39.3081 -31.5048 GPRESSAVG: 7740000 4.77696 -24.9499 -5.37361 -25.1037 21.5489 39.7825 -5.58986 38.8053 -31.6738 TIMING: 7740000 CPU: 20368.5, 0.00257279/step Wall: 20368.5, 0.00257279/step, 1.61514 hours remaining, 208.636719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7740000 598.8149 1827.0280 1706.1928 103.5908 -211805.5137 17913.5444 0.0000 0.0000 34403.5601 -155252.7828 298.3655 -189656.3429 -155158.3865 299.1914 -167.9439 -138.8822 563132.5878 -1.7796 -1.7827 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7740000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7740000 WRITING COORDINATES TO RESTART FILE AT STEP 7740000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7740000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 20372.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 20372.5 LDB: =============== DONE WITH MIGRATION ================ 20372.5 LDB: ============= START OF LOAD BALANCING ============== 20372.7 LDB: Largest compute 5795 load 0.019412 is 16.2% of average load 0.119613 LDB: Average compute 0.001343 is 1.1% of average load 0.119613 LDB: TIME 20372.7 LOAD: AVG 0.119613 MAX 0.16499 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.352 MB LDB: TIME 20372.7 LOAD: AVG 0.119613 MAX 0.16499 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.422 MB LDB: TIME 20372.7 LOAD: AVG 0.119613 MAX 0.16499 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.422 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20372.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20372.8 PRESSURE: 7741000 180.702 78.76 -114.078 78.7601 46.0533 -19.1821 -114.078 -19.1809 251.327 GPRESSURE: 7741000 233.041 51.7158 -167.499 103.154 73.6417 40.8188 -148.081 -78.34 266.844 PRESSAVG: 7741000 22.8381 3.82809 -26.5809 3.82811 -25.7824 38.5537 -26.5809 38.5538 3.05068 GPRESSAVG: 7741000 22.6169 3.81107 -26.4129 3.70824 -25.6819 38.3314 -26.5004 39.0286 3.38642 TIMING: 7741000 CPU: 20371.1, 0.00259503/step Wall: 20371.1, 0.00259503/step, 1.62838 hours remaining, 209.976562 MB of memory in use. ENERGY: 7741000 594.5679 1813.4744 1708.9885 90.3016 -212589.7984 18394.7641 0.0000 0.0000 34458.8426 -155528.8594 298.8450 -189987.7020 -155431.6917 299.3228 159.3607 191.1756 560073.5251 0.0355 0.1072 PRESSURE: 7742000 319.919 101.732 -156.923 101.732 -23.6116 -8.16543 -156.921 -8.16418 -0.1553 GPRESSURE: 7742000 320.335 132.379 -168.666 71.666 42.989 71.1424 -193.427 -17.9936 38.5297 PRESSAVG: 7742000 22.8853 29.2161 -16.8527 29.2161 6.979 37.0988 -16.8527 37.0988 -7.31885 GPRESSAVG: 7742000 23.0684 28.8836 -16.7486 29.4555 6.82985 37.3792 -16.7745 37.3649 -7.3671 TIMING: 7742000 CPU: 20373.7, 0.00256408/step Wall: 20373.7, 0.00256408/step, 1.60825 hours remaining, 209.976562 MB of memory in use. ENERGY: 7742000 597.3201 1850.4227 1711.5423 105.7325 -212593.0597 18437.6673 0.0000 0.0000 34681.1519 -155209.2228 300.7729 -189890.3747 -155109.2010 299.4923 98.7173 133.9512 561663.8998 7.5152 7.5104 PRESSURE: 7743000 -77.9945 57.0446 53.5266 57.0443 62.0469 62.3601 53.5276 62.3612 -110.121 GPRESSURE: 7743000 -67.0856 -40.5399 56.3315 137.307 108.803 58.2616 116.371 111.796 -64.9397 PRESSAVG: 7743000 21.0135 23.871 -7.77654 23.871 -8.46543 9.66469 -7.77652 9.66468 -15.5605 GPRESSAVG: 7743000 20.769 24.0796 -7.73836 24.2969 -8.11116 9.20201 -7.54886 9.74397 -15.632 TIMING: 7743000 CPU: 20376.3, 0.00256343/step Wall: 20376.3, 0.00256343/step, 1.60713 hours remaining, 209.976562 MB of memory in use. ENERGY: 7743000 578.7007 1808.9416 1733.0961 113.2710 -212567.0016 18242.5176 0.0000 0.0000 34645.0301 -155445.4445 300.4597 -190090.4746 -155350.7656 299.7552 -42.0230 -7.7409 560991.9259 -1.0042 -0.9914 PRESSURE: 7744000 108.717 -194.209 -174.402 -194.21 -93.5343 -72.1772 -174.401 -72.1768 130.765 GPRESSURE: 7744000 139.607 -231.708 -232.675 -90.5396 -67.2481 -20.7258 -133.105 -127.378 167.747 PRESSAVG: 7744000 -7.28672 14.6421 8.14801 14.642 12.3477 -2.0849 8.148 -2.08486 14.2163 GPRESSAVG: 7744000 -7.18182 14.0895 8.11976 14.5979 12.3974 -1.72616 8.13548 -2.51996 14.091 TIMING: 7744000 CPU: 20378.8, 0.00257236/step Wall: 20378.8, 0.00257236/step, 1.61201 hours remaining, 210.121094 MB of memory in use. ENERGY: 7744000 586.5941 1777.0750 1715.9555 97.8025 -212515.4336 18301.1231 0.0000 0.0000 34380.4484 -155656.4349 298.1651 -190036.8833 -155566.0787 299.0437 48.6492 80.0352 561281.5909 6.4258 6.4355 LDB: ============= START OF LOAD BALANCING ============== 20382.8 LDB: ============== END OF LOAD BALANCING =============== 20382.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20382.8 LDB: ============= START OF LOAD BALANCING ============== 20383 LDB: Largest compute 5795 load 0.022494 is 18.8% of average load 0.119542 LDB: Average compute 0.001344 is 1.1% of average load 0.119542 LDB: TIME 20383 LOAD: AVG 0.119542 MAX 0.167816 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.535 MB LDB: TIME 20383 LOAD: AVG 0.119542 MAX 0.167816 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.535 MB LDB: TIME 20383 LOAD: AVG 0.119542 MAX 0.167816 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.535 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20383 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20383 PRESSURE: 7745000 -14.9796 -159.231 -32.9956 -159.233 156.479 -162.076 -32.9944 -162.075 189.165 GPRESSURE: 7745000 -18.5133 -234.052 -69.2145 -113.36 202.467 -162.999 -29.2232 -93.2695 225.638 PRESSAVG: 7745000 26.494 -17.5898 -38.8519 -17.5898 -19.2911 15.7437 -38.8519 15.7437 -2.89458 GPRESSAVG: 7745000 26.5901 -17.4225 -39.0884 -17.5994 -19.6762 15.4116 -38.7146 16.0147 -2.66828 TIMING: 7745000 CPU: 20381.4, 0.00258572/step Wall: 20381.4, 0.00258572/step, 1.61966 hours remaining, 208.382812 MB of memory in use. ENERGY: 7745000 613.1023 1798.2877 1728.6686 105.5390 -212668.2403 18426.7150 0.0000 0.0000 34590.6289 -155405.2987 299.9879 -189995.9276 -155310.9245 299.0184 110.2213 136.5307 559717.8101 1.4361 1.4152 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7745000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7745000 WRITING COORDINATES TO RESTART FILE AT STEP 7745000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7745000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7746000 -20.9512 -22.7288 -33.408 -22.7296 -21.0524 -19.181 -33.4073 -19.1795 62.7847 GPRESSURE: 7746000 -15.475 -8.7356 -74.6481 -134.521 20.5431 -11.4754 -2.45006 -66.2194 117.521 PRESSAVG: 7746000 4.65357 -15.2593 5.17782 -15.2593 -6.6939 17.6903 5.17782 17.6903 4.16094 GPRESSAVG: 7746000 4.97487 -15.4542 5.45296 -15.0961 -6.63291 17.6346 4.81873 17.3011 3.67759 TIMING: 7746000 CPU: 20384.2, 0.00273222/step Wall: 20384.2, 0.00273222/step, 1.71068 hours remaining, 208.578125 MB of memory in use. ENERGY: 7746000 571.4979 1819.9109 1720.8828 98.5701 -212469.1692 18234.6649 0.0000 0.0000 34407.0338 -155616.6089 298.3956 -190023.6427 -155526.4074 298.7884 6.9270 40.8629 560574.5428 0.7069 0.6732 PRESSURE: 7747000 -47.564 -22.2994 -1.27952 -22.2992 62.0394 -72.355 -1.27952 -72.3532 125.926 GPRESSURE: 7747000 -15.4842 -6.50317 -6.56329 80.8099 114.365 -67.9728 -5.59708 -24.852 129.143 PRESSAVG: 7747000 18.4419 -16.7471 -16.1162 -16.7471 -0.7065 -2.04694 -16.1162 -2.04692 -14.1478 GPRESSAVG: 7747000 18.1991 -16.8307 -16.3024 -16.7829 -0.569858 -1.55377 -16.0625 -2.5032 -14.0738 TIMING: 7747000 CPU: 20386.7, 0.00256917/step Wall: 20386.7, 0.00256917/step, 1.60787 hours remaining, 208.578125 MB of memory in use. ENERGY: 7747000 595.6621 1777.8099 1698.0077 116.1599 -212411.2941 18282.0171 0.0000 0.0000 34600.7393 -155340.8981 300.0756 -189941.6374 -155242.5013 299.4982 46.8006 76.0079 561570.7941 1.1958 1.1851 PRESSURE: 7748000 102.064 -122.127 -8.13586 -122.126 -111.232 -24.3384 -8.13574 -24.3374 -107.369 GPRESSURE: 7748000 124.829 -141.703 6.54373 -75.5891 -44.1329 14.996 44.4711 8.05633 -98.5416 PRESSAVG: 7748000 3.44947 13.1347 22.3931 13.1347 6.06089 -28.2574 22.393 -28.2574 -20.4974 GPRESSAVG: 7748000 3.58232 13.1035 21.7131 13.7515 5.8939 -28.4778 22.5756 -27.7351 -20.3966 TIMING: 7748000 CPU: 20389.3, 0.00257011/step Wall: 20389.3, 0.00257011/step, 1.60775 hours remaining, 208.578125 MB of memory in use. ENERGY: 7748000 611.6781 1775.8061 1709.8768 96.2403 -212442.7818 18226.0425 0.0000 0.0000 34472.3862 -155550.7518 298.9624 -190023.1380 -155460.1510 298.8738 -38.8454 -5.9484 561124.0053 -3.6624 -3.6401 LDB: ============= START OF LOAD BALANCING ============== 20393.2 LDB: ============== END OF LOAD BALANCING =============== 20393.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20393.2 LDB: ============= START OF LOAD BALANCING ============== 20393.5 LDB: Largest compute 5795 load 0.019334 is 16.2% of average load 0.119549 LDB: Average compute 0.001346 is 1.1% of average load 0.119549 LDB: TIME 20393.5 LOAD: AVG 0.119549 MAX 0.16463 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.898 MB LDB: TIME 20393.5 LOAD: AVG 0.119549 MAX 0.16463 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.102 MB LDB: TIME 20393.5 LOAD: AVG 0.119549 MAX 0.16463 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.102 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20393.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20393.5 PRESSURE: 7749000 19.9453 -45.6598 70.7236 -45.659 -155.769 135.355 70.724 135.356 -174.46 GPRESSURE: 7749000 44.6179 29.6936 28.9308 -70.8808 -111.806 134.698 114.517 -8.28047 -154.89 PRESSAVG: 7749000 -10.1496 30.8003 6.98734 30.8003 -6.48916 -12.9024 6.98735 -12.9024 6.15952 GPRESSAVG: 7749000 -9.99937 30.9824 7.55552 30.1837 -6.17064 -12.5805 6.69733 -13.0493 6.00435 TIMING: 7749000 CPU: 20391.9, 0.00258168/step Wall: 20391.9, 0.00258168/step, 1.61427 hours remaining, 208.292969 MB of memory in use. ENERGY: 7749000 605.0618 1746.3056 1709.0419 108.2694 -212425.5752 18061.9345 0.0000 0.0000 34347.6661 -155847.2960 297.8808 -190194.9621 -155755.1201 298.5248 -103.4279 -74.0262 560884.8986 -3.4931 -3.3886 PRESSURE: 7750000 204.174 -0.413752 154.462 -0.414107 172.026 -210.069 154.462 -210.068 281.407 GPRESSURE: 7750000 257.911 -55.6861 139.038 75.2006 229.06 -345.11 186.184 -128.413 270.316 PRESSAVG: 7750000 12.4546 -11.5616 25.82 -11.5616 0.305979 23.3344 25.82 23.3344 -10.9527 GPRESSAVG: 7750000 12.3222 -11.4421 25.649 -11.4996 0.205374 23.1646 25.786 23.3521 -10.6959 TIMING: 7750000 CPU: 20394.5, 0.00257249/step Wall: 20394.5, 0.00257249/step, 1.6078 hours remaining, 208.496094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7750000 571.7345 1748.9192 1718.1929 105.1163 -213263.3518 18725.0312 0.0000 0.0000 34561.5399 -155832.8178 299.7356 -190394.3577 -155734.6451 298.0822 219.2023 252.4288 560481.3792 0.6026 0.6106 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7750000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7750000 WRITING COORDINATES TO RESTART FILE AT STEP 7750000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7750000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7751000 367.544 50.3625 208.857 50.3626 71.3731 -111.394 208.858 -111.393 175.138 GPRESSURE: 7751000 324.058 164.396 189.896 -73.9491 126.95 -99.9987 136.532 -200.29 253.108 PRESSAVG: 7751000 -38.8202 -12.8576 -4.27992 -12.8576 40.7664 -3.08659 -4.2799 -3.0866 17.9974 GPRESSAVG: 7751000 -38.9983 -12.8319 -4.07152 -12.8512 40.9479 -3.26748 -4.10342 -3.4371 18.1469 TIMING: 7751000 CPU: 20397, 0.0025831/step Wall: 20397, 0.0025831/step, 1.61372 hours remaining, 208.621094 MB of memory in use. ENERGY: 7751000 591.6002 1751.6811 1735.8162 103.6647 -212544.2739 18607.2796 0.0000 0.0000 34432.6209 -155321.6112 298.6175 -189754.2321 -155230.6961 298.7753 204.6849 234.7054 559490.3010 6.6478 6.6988 PRESSURE: 7752000 -304.07 -6.52697 158.884 -6.52569 -216.846 39.3667 158.885 39.3659 -238.286 GPRESSURE: 7752000 -302.276 -74.462 174.354 35.5172 -182.839 120.785 124.81 -24.3628 -167.766 PRESSAVG: 7752000 14.5518 -13.184 39.9759 -13.1841 14.6517 10.7085 39.9759 10.7085 -20.8633 GPRESSAVG: 7752000 14.4665 -13.4631 39.6885 -12.7932 14.7411 10.809 39.7921 10.9199 -20.9652 TIMING: 7752000 CPU: 20399.6, 0.00256548/step Wall: 20399.6, 0.00256548/step, 1.602 hours remaining, 208.621094 MB of memory in use. ENERGY: 7752000 578.3922 1742.7398 1689.2453 97.2254 -211876.6148 17794.6839 0.0000 0.0000 34787.6504 -155186.6777 301.6965 -189974.3281 -155088.1655 299.5786 -253.0670 -217.6270 561962.7859 2.7801 2.7475 LDB: ============= START OF LOAD BALANCING ============== 20403.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 20403.5 LDB: =============== DONE WITH MIGRATION ================ 20403.5 LDB: ============= START OF LOAD BALANCING ============== 20403.8 LDB: Largest compute 5795 load 0.018545 is 15.5% of average load 0.119523 LDB: Average compute 0.001338 is 1.1% of average load 0.119523 LDB: TIME 20403.8 LOAD: AVG 0.119523 MAX 0.164944 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.781 MB LDB: TIME 20403.8 LOAD: AVG 0.119523 MAX 0.164944 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.852 MB LDB: TIME 20403.8 LOAD: AVG 0.119523 MAX 0.164944 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.852 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20403.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20403.8 PRESSURE: 7753000 32.0073 -113.063 84.5742 -113.064 -53.798 -24.2851 84.5741 -24.2861 392.463 GPRESSURE: 7753000 70.4413 -96.6455 114.157 -137.308 3.93679 -71.5994 24.814 -56.6364 391.001 PRESSAVG: 7753000 -41.3738 -1.27618 0.258284 -1.27617 15.788 -16.0136 0.258288 -16.0136 13.46 GPRESSAVG: 7753000 -41.331 -1.02266 0.135694 -1.46802 16.1456 -15.713 0.601417 -16.2802 13.4642 TIMING: 7753000 CPU: 20402.2, 0.00258173/step Wall: 20402.2, 0.00258173/step, 1.61143 hours remaining, 207.066406 MB of memory in use. ENERGY: 7753000 607.1361 1747.8704 1715.1753 98.1897 -212284.0333 18276.2884 0.0000 0.0000 34574.8694 -155264.5040 299.8512 -189839.3733 -155168.0873 300.0942 123.5575 155.1263 560197.0256 -4.0419 -3.9071 PRESSURE: 7754000 167.615 62.2963 -283.976 62.2968 117.495 15.0023 -283.976 15.0027 250.881 GPRESSURE: 7754000 190.13 122.602 -156.458 66.5041 184.694 -9.15178 -312.879 81.5297 261.848 PRESSAVG: 7754000 -15.5361 3.85781 41.8052 3.85779 17.003 14.207 41.8052 14.207 -7.1684 GPRESSAVG: 7754000 -15.2627 3.99405 42.0514 4.01917 16.5542 14.3449 41.3076 14.1908 -6.8568 TIMING: 7754000 CPU: 20404.7, 0.0025605/step Wall: 20404.7, 0.0025605/step, 1.59747 hours remaining, 207.066406 MB of memory in use. ENERGY: 7754000 611.5889 1824.2202 1715.1788 97.9247 -212519.7348 18627.5772 0.0000 0.0000 34584.9605 -155058.2846 299.9387 -189643.2451 -154963.7769 299.3193 178.6636 212.2240 562187.4075 -1.9005 -1.8551 PRESSURE: 7755000 18.3373 -112.793 -1.66502 -112.793 10.1104 93.1994 -1.66507 93.1991 34.2526 GPRESSURE: 7755000 73.7618 -83.2839 29.7118 -127.598 66.7877 77.7334 25.4041 134.311 27.6193 PRESSAVG: 7755000 -8.71587 -7.59895 -13.789 -7.59898 24.5808 -16.3094 -13.789 -16.3093 -24.1335 GPRESSAVG: 7755000 -8.43464 -7.65559 -13.8363 -7.3774 24.4532 -16.5281 -13.4491 -16.0078 -24.1965 TIMING: 7755000 CPU: 20407.3, 0.00256831/step Wall: 20407.3, 0.00256831/step, 1.60163 hours remaining, 207.066406 MB of memory in use. ENERGY: 7755000 593.2643 1798.5232 1702.2007 100.9635 -212332.5699 18552.4333 0.0000 0.0000 34443.8656 -155141.3194 298.7151 -189585.1850 -155051.6348 299.3077 20.9001 56.0563 563192.8986 -2.7562 -2.7260 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7755000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7755000 WRITING COORDINATES TO RESTART FILE AT STEP 7755000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7755000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7756000 175.791 -12.9491 -6.98387 -12.9502 140.569 9.98993 -6.98475 9.9883 33.0918 GPRESSURE: 7756000 227.092 -25.2565 -69.4483 52.225 157.897 -45.58 -38.1403 46.1236 67.0435 PRESSAVG: 7756000 -17.905 -28.9754 7.35195 -28.9754 19.7766 0.361525 7.35196 0.361508 22.7494 GPRESSAVG: 7756000 -18.2283 -28.5258 6.79665 -29.501 19.8919 0.625827 7.53839 -0.0390698 22.9675 TIMING: 7756000 CPU: 20409.9, 0.00258132/step Wall: 20409.9, 0.00258132/step, 1.60902 hours remaining, 207.066406 MB of memory in use. ENERGY: 7756000 576.8338 1857.5291 1712.9433 100.3346 -212702.8971 18428.8531 0.0000 0.0000 34428.0387 -155598.3645 298.5778 -190026.4032 -155505.1190 299.1555 116.4839 150.6776 561525.4908 8.2070 8.2104 LDB: ============= START OF LOAD BALANCING ============== 20413.8 LDB: ============== END OF LOAD BALANCING =============== 20413.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20413.8 LDB: ============= START OF LOAD BALANCING ============== 20414.1 LDB: Largest compute 5786 load 0.019171 is 16.0% of average load 0.119637 LDB: Average compute 0.001344 is 1.1% of average load 0.119637 LDB: TIME 20414.1 LOAD: AVG 0.119637 MAX 0.162507 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.055 MB LDB: TIME 20414.1 LOAD: AVG 0.119637 MAX 0.162507 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.059 MB LDB: TIME 20414.1 LOAD: AVG 0.119637 MAX 0.162507 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.059 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20414.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20414.1 PRESSURE: 7757000 -161.666 -105.706 19.0335 -105.707 -330.172 -153.525 19.0342 -153.526 -267.949 GPRESSURE: 7757000 -173.454 -62.7996 71.4777 -120.563 -225.308 -87.141 -8.23408 -244.047 -266.56 PRESSAVG: 7757000 -4.22141 -9.55818 1.51842 -9.55822 -6.61569 1.40726 1.51838 1.40724 -19.489 GPRESSAVG: 7757000 -3.89785 -10.0061 2.10878 -9.4147 -6.77841 0.727334 1.2388 1.97646 -19.5758 TIMING: 7757000 CPU: 20412.5, 0.00257161/step Wall: 20412.5, 0.00257161/step, 1.60225 hours remaining, 207.800781 MB of memory in use. ENERGY: 7757000 601.6114 1826.7852 1718.6244 107.9055 -211989.8133 17869.1524 0.0000 0.0000 34365.0464 -155500.6881 298.0315 -189865.7345 -155412.7761 298.9510 -253.2625 -221.7740 560564.4279 -10.1087 -10.0840 PRESSURE: 7758000 -53.6354 -148.303 -42.8121 -148.303 -176.543 -57.4291 -42.8122 -57.4291 -201.761 GPRESSURE: 7758000 31.7069 -70.2752 -9.32698 -194.305 -146.664 -106.979 -50.3513 38.6059 -215.572 PRESSAVG: 7758000 24.85 -11.5859 -12.4038 -11.5859 2.11629 11.0454 -12.4038 11.0454 -19.4043 GPRESSAVG: 7758000 24.5195 -11.5143 -12.8738 -11.5829 2.23359 11.0339 -12.5579 11.2541 -19.1863 TIMING: 7758000 CPU: 20415, 0.00255635/step Wall: 20415, 0.00255635/step, 1.59204 hours remaining, 208.039062 MB of memory in use. ENERGY: 7758000 601.4221 1785.1548 1713.5664 119.7237 -212030.6107 17957.4801 0.0000 0.0000 34179.4785 -155673.7851 296.4222 -189853.2636 -155581.4987 299.1676 -143.9796 -110.1763 561179.3701 2.5206 2.5223 PRESSURE: 7759000 -57.3246 -53.936 -10.8123 -53.9354 18.2344 18.4595 -10.8109 18.459 -159.142 GPRESSURE: 7759000 12.3584 -92.8033 37.3112 -24.4477 21.3991 16.8917 70.2921 2.79548 -130.927 PRESSAVG: 7759000 -1.79614 -7.89449 -29.2355 -7.89447 29.3933 -0.993532 -29.2355 -0.993558 -36.7235 GPRESSAVG: 7759000 -1.57305 -7.884 -29.3803 -7.49602 29.2912 -0.792597 -29.1639 -1.30739 -36.9019 TIMING: 7759000 CPU: 20417.6, 0.00256727/step Wall: 20417.6, 0.00256727/step, 1.59813 hours remaining, 208.039062 MB of memory in use. ENERGY: 7759000 612.9932 1799.1633 1707.3483 99.2023 -212283.3372 18196.9510 0.0000 0.0000 34552.3276 -155315.3516 299.6557 -189867.6792 -155228.0096 298.4060 -66.0775 -32.3899 563170.9062 -3.0421 -3.0613 PRESSURE: 7760000 -80.1148 -30.1778 -25.7212 -30.1785 29.7095 -61.485 -25.7213 -61.4839 -207.721 GPRESSURE: 7760000 -38.521 84.8387 -57.633 -83.7185 34.2637 -54.3252 26.6093 -68.1319 -156.889 PRESSAVG: 7760000 -16.2619 3.39436 -16.6499 3.39439 3.99991 5.79074 -16.6499 5.7907 -2.47894 GPRESSAVG: 7760000 -16.3489 3.32758 -16.5326 3.18788 3.92448 5.86501 -16.5375 5.72316 -2.43354 TIMING: 7760000 CPU: 20420.2, 0.00257291/step Wall: 20420.2, 0.00257291/step, 1.60092 hours remaining, 208.039062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7760000 605.8813 1783.1225 1670.7900 106.7836 -212539.5540 18288.6380 0.0000 0.0000 34696.4605 -155387.8780 300.9057 -190084.3385 -155294.1491 299.1445 -86.0421 -53.7153 563682.3251 -4.9136 -4.9527 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7760000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7760000 WRITING COORDINATES TO RESTART FILE AT STEP 7760000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7760000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 20424.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 20424.6 LDB: =============== DONE WITH MIGRATION ================ 20424.6 LDB: ============= START OF LOAD BALANCING ============== 20424.8 LDB: Largest compute 5786 load 0.019370 is 16.2% of average load 0.119522 LDB: Average compute 0.001351 is 1.1% of average load 0.119522 LDB: TIME 20424.8 LOAD: AVG 0.119522 MAX 0.163365 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.047 MB LDB: TIME 20424.9 LOAD: AVG 0.119522 MAX 0.163365 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.047 MB LDB: TIME 20424.9 LOAD: AVG 0.119522 MAX 0.163365 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.047 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20424.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20424.9 PRESSURE: 7761000 220.136 -92.3053 11.2654 -92.3049 346.798 -198.643 11.2655 -198.641 149.235 GPRESSURE: 7761000 270.671 -43.3981 -4.43492 -148.651 337.462 -223.232 75.5409 -142.217 213.528 PRESSAVG: 7761000 -34.8191 2.27182 20.5679 2.27185 15.5543 -8.79287 20.5679 -8.79284 38.7829 GPRESSAVG: 7761000 -34.7446 2.32285 20.806 2.66816 15.4278 -9.06731 20.2187 -8.68163 38.7651 TIMING: 7761000 CPU: 20423.2, 0.00308815/step Wall: 20423.2, 0.00308815/step, 1.92066 hours remaining, 207.316406 MB of memory in use. ENERGY: 7761000 619.4792 1802.9492 1709.7664 106.4348 -212690.4792 18669.3384 0.0000 0.0000 34560.5168 -155221.9944 299.7267 -189782.5112 -155132.1707 300.0843 238.7231 273.8870 561066.9109 6.5060 6.4828 PRESSURE: 7762000 -190.483 -101.595 150.933 -101.596 -333.781 22.4193 150.932 22.419 -95.8746 GPRESSURE: 7762000 -109.22 -105.401 123.575 -63.3604 -280.658 64.6226 84.5786 52.9841 -136.89 PRESSAVG: 7762000 -11.752 -3.41859 16.3249 -3.4186 23.9261 -4.04348 16.3249 -4.04348 15.4136 GPRESSAVG: 7762000 -11.9326 -3.20757 15.6457 -3.5825 24.1311 -3.88124 16.6971 -3.80038 15.4044 TIMING: 7762000 CPU: 20425.8, 0.00257452/step Wall: 20425.8, 0.00257452/step, 1.6005 hours remaining, 207.316406 MB of memory in use. ENERGY: 7762000 603.7496 1750.5893 1732.0443 95.0006 -211862.6596 17930.8540 0.0000 0.0000 34349.5492 -155400.8727 297.8971 -189750.4219 -155309.4707 299.1686 -206.7129 -175.5893 562265.6841 9.1959 9.2010 PRESSURE: 7763000 -39.1199 -90.1681 21.3307 -90.1683 -35.3883 -25.5507 21.3307 -25.55 -158.616 GPRESSURE: 7763000 -6.23969 -52.1982 39.1319 -131.969 -12.7563 -40.3774 0.178028 -32.2075 -119.372 PRESSAVG: 7763000 10.6571 -23.6468 -6.55668 -23.6468 -4.96362 2.19874 -6.55669 2.19873 17.5402 GPRESSAVG: 7763000 10.5542 -23.6985 -6.05248 -23.5678 -5.35402 2.26811 -6.32103 2.39158 17.9054 TIMING: 7763000 CPU: 20428.4, 0.00257745/step Wall: 20428.4, 0.00257745/step, 1.6016 hours remaining, 207.316406 MB of memory in use. ENERGY: 7763000 610.8363 1776.6891 1724.4947 96.0509 -212204.9489 18158.2809 0.0000 0.0000 34472.7062 -155365.8910 298.9652 -189838.5972 -155270.5806 299.4599 -77.7082 -46.1226 561877.8535 7.7445 7.7018 PRESSURE: 7764000 -16.3295 -101.205 -33.0298 -101.206 209.588 -71.3174 -33.0303 -71.3181 140.925 GPRESSURE: 7764000 12.5178 -60.7348 -7.04709 -92.0738 209.701 -159.031 18.763 -30.4994 213.957 PRESSAVG: 7764000 -1.29405 -9.93244 -3.13767 -9.93244 -6.91228 -6.82829 -3.13762 -6.8283 9.64779 GPRESSAVG: 7764000 -1.46937 -10.128 -2.96676 -9.92696 -6.60808 -6.66275 -3.25934 -7.25497 9.70681 TIMING: 7764000 CPU: 20431, 0.00258373/step Wall: 20431, 0.00258373/step, 1.60478 hours remaining, 207.316406 MB of memory in use. ENERGY: 7764000 587.0144 1813.2151 1702.0866 93.0799 -212209.7022 18483.7760 0.0000 0.0000 34495.4510 -155035.0792 299.1624 -189530.5302 -154949.2507 299.2915 111.3944 145.3917 562123.7072 0.4805 0.5431 LDB: ============= START OF LOAD BALANCING ============== 20434.9 LDB: ============== END OF LOAD BALANCING =============== 20434.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20434.9 LDB: ============= START OF LOAD BALANCING ============== 20435.2 LDB: Largest compute 5786 load 0.019902 is 16.6% of average load 0.119618 LDB: Average compute 0.001344 is 1.1% of average load 0.119618 LDB: TIME 20435.2 LOAD: AVG 0.119618 MAX 0.165495 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.574 MB LDB: TIME 20435.2 LOAD: AVG 0.119618 MAX 0.165495 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.777 MB LDB: TIME 20435.2 LOAD: AVG 0.119618 MAX 0.165495 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.777 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20435.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20435.2 PRESSURE: 7765000 -260.682 -146.114 -213.435 -146.112 -252.905 128.991 -213.436 128.991 33.6245 GPRESSURE: 7765000 -254.825 -129.08 -97.8063 -218.325 -144.659 138.036 -224.519 49.635 22.6046 PRESSAVG: 7765000 44.4599 -29.6358 -6.44759 -29.6358 -14.0344 17.2707 -6.44758 17.2707 -37.3274 GPRESSAVG: 7765000 44.3183 -29.567 -6.85257 -29.6395 -14.0383 17.0678 -6.52326 17.8193 -37.5638 TIMING: 7765000 CPU: 20433.6, 0.00258914/step Wall: 20433.6, 0.00258914/step, 1.60742 hours remaining, 209.117188 MB of memory in use. ENERGY: 7765000 604.9470 1776.9592 1688.8718 103.4879 -211661.5992 17963.9385 0.0000 0.0000 34811.8926 -154711.5021 301.9068 -189523.3947 -154610.2696 300.0262 -159.9873 -125.6265 563048.2074 -2.3006 -2.4279 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7765000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7765000 WRITING COORDINATES TO RESTART FILE AT STEP 7765000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7765000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7766000 -221.547 -15.6655 154.92 -15.6657 106.298 31.2952 154.919 31.2954 -143.041 GPRESSURE: 7766000 -155.011 -16.4434 150.374 -70.3733 122.944 -27.4336 123.97 -9.98905 -122.285 PRESSAVG: 7766000 15.8313 -4.7489 10.9696 -4.74894 52.3157 -10.0529 10.9696 -10.0529 -45.4381 GPRESSAVG: 7766000 15.933 -4.98791 10.9694 -4.50494 52.0958 -9.8251 10.7618 -10.4304 -45.4494 TIMING: 7766000 CPU: 20436.2, 0.00258665/step Wall: 20436.2, 0.00258665/step, 1.60516 hours remaining, 209.187500 MB of memory in use. ENERGY: 7766000 635.4569 1790.6090 1741.0382 90.2012 -212029.9621 18308.7925 0.0000 0.0000 34622.7870 -154841.0772 300.2668 -189463.8642 -154755.4515 300.6489 -86.0969 -51.4508 563812.5891 7.5696 7.5265 PRESSURE: 7767000 -45.1072 169.019 -113.089 169.019 29.5168 36.653 -113.088 36.6526 100.71 GPRESSURE: 7767000 -60.3472 164.35 -150.061 152.827 72.2832 -13.9945 -109.076 31.8881 177.704 PRESSAVG: 7767000 -2.95482 4.05094 -3.92388 4.05093 25.8929 11.8021 -3.92383 11.802 -27.0192 GPRESSAVG: 7767000 -3.14253 4.08966 -4.2049 3.80867 26.0108 11.2659 -3.8271 11.9769 -26.8405 TIMING: 7767000 CPU: 20438.7, 0.00257126/step Wall: 20438.7, 0.00257126/step, 1.5949 hours remaining, 209.187500 MB of memory in use. ENERGY: 7767000 586.4442 1775.2529 1699.6036 90.7144 -212161.2645 18400.7221 0.0000 0.0000 34423.6864 -155184.8409 298.5401 -189608.5273 -155085.9777 299.9722 28.3734 63.2132 564460.8696 -1.3604 -1.3241 PRESSURE: 7768000 -0.0755127 5.47579 107.611 5.47552 31.6562 90.6473 107.612 90.6488 289.662 GPRESSURE: 7768000 56.0377 28.6378 91.9413 -11.4626 120.468 117.847 151.288 66.7988 245.7 PRESSAVG: 7768000 -34.3265 21.2503 -13.6286 21.2502 -32.7327 3.71982 -13.6286 3.71985 70.5796 GPRESSAVG: 7768000 -34.2417 21.438 -13.0188 21.6868 -33.0918 4.16408 -13.6251 3.72072 70.8264 TIMING: 7768000 CPU: 20441.3, 0.00256882/step Wall: 20441.3, 0.00256882/step, 1.59267 hours remaining, 209.187500 MB of memory in use. ENERGY: 7768000 606.9870 1762.0964 1705.8734 115.8122 -212653.5672 18492.9820 0.0000 0.0000 34602.8506 -155366.9657 300.0939 -189969.8163 -155274.3079 299.2203 107.0810 140.7350 560419.6854 1.1735 1.1643 LDB: ============= START OF LOAD BALANCING ============== 20445.2 LDB: ============== END OF LOAD BALANCING =============== 20445.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20445.2 LDB: ============= START OF LOAD BALANCING ============== 20445.5 LDB: Largest compute 5786 load 0.019951 is 16.7% of average load 0.119746 LDB: Average compute 0.001339 is 1.1% of average load 0.119746 LDB: TIME 20445.5 LOAD: AVG 0.119746 MAX 0.164352 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.777 MB LDB: TIME 20445.5 LOAD: AVG 0.119746 MAX 0.164352 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.852 MB LDB: TIME 20445.5 LOAD: AVG 0.119746 MAX 0.164352 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.852 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20445.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20445.5 PRESSURE: 7769000 -251.124 48.3653 22.5539 48.3652 -19.0064 -34.2786 22.5544 -34.2764 -75.1254 GPRESSURE: 7769000 -223.091 -81.8732 1.02087 -28.9833 14.0234 -8.89573 108.438 -125.243 -28.2771 PRESSAVG: 7769000 -32.6276 42.711 -4.01853 42.711 36.0369 12.7663 -4.01855 12.7663 9.19369 GPRESSAVG: 7769000 -32.5743 42.86 -4.22074 42.4876 36.2314 12.5971 -3.85617 12.47 8.85699 TIMING: 7769000 CPU: 20443.9, 0.00258842/step Wall: 20443.9, 0.00258842/step, 1.6041 hours remaining, 209.355469 MB of memory in use. ENERGY: 7769000 617.9034 1794.7915 1699.4038 95.2086 -212185.6173 18098.9325 0.0000 0.0000 34728.1188 -155151.2587 301.1803 -189879.3775 -155058.0989 299.3082 -115.0853 -79.1149 562777.8405 4.2010 4.1714 PRESSURE: 7770000 -153.292 -124.792 -131.695 -124.793 -165.188 -82.7505 -131.694 -82.7504 -29.4344 GPRESSURE: 7770000 -100.363 -149.152 -162.17 -96.4712 -169.582 -69.4479 -22.683 -58.7644 17.5572 PRESSAVG: 7770000 8.97579 22.1178 -18.8127 22.1178 -7.45423 -2.34443 -18.8127 -2.3444 5.48817 GPRESSAVG: 7770000 8.90299 21.989 -18.8753 22.573 -7.3608 -2.6401 -18.8234 -2.06998 5.6021 TIMING: 7770000 CPU: 20446.5, 0.00258026/step Wall: 20446.5, 0.00258026/step, 1.59833 hours remaining, 209.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7770000 587.7145 1797.8977 1697.6639 109.2117 -211855.2068 18109.8286 0.0000 0.0000 34475.0609 -155077.8295 298.9856 -189552.8904 -154990.9588 300.2240 -115.9716 -84.1291 560650.6730 2.3366 2.3814 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7770000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7770000 WRITING COORDINATES TO RESTART FILE AT STEP 7770000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7770000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7771000 38.9617 -98.3104 -58.668 -98.3107 163.018 9.08869 -58.6682 9.0895 4.18753 GPRESSURE: 7771000 152.804 -47.5801 51.6206 -135.377 143.41 15.8938 -44.1441 84.8967 14.2256 PRESSAVG: 7771000 -26.1586 2.63949 -30.4171 2.6395 21.8158 -25.9913 -30.4171 -25.9913 17.2635 GPRESSAVG: 7771000 -26.2044 2.8955 -30.0109 2.53253 21.5059 -25.9 -30.702 -25.813 17.3605 TIMING: 7771000 CPU: 20449.3, 0.00281004/step Wall: 20449.3, 0.00281004/step, 1.73989 hours remaining, 209.683594 MB of memory in use. ENERGY: 7771000 578.8271 1769.4351 1685.9627 95.5448 -212366.9141 18251.6657 0.0000 0.0000 34755.1716 -155230.3071 301.4149 -189985.4787 -155134.9310 299.6589 68.7224 103.4799 559342.6507 4.3069 4.2207 PRESSURE: 7772000 49.3366 -18.4193 156.611 -18.4203 -150.287 -104.035 156.612 -104.036 -104.401 GPRESSURE: 7772000 43.398 -64.479 161.94 70.0913 -84.4292 -114.556 114.562 -166.47 -62.2789 PRESSAVG: 7772000 7.47601 -45.3647 6.83999 -45.3647 -8.39263 26.0997 6.84001 26.0997 16.2634 GPRESSAVG: 7772000 7.43435 -45.8613 6.70604 -45.1638 -8.26485 26.3913 7.09331 25.9109 16.0031 TIMING: 7772000 CPU: 20451.8, 0.00257018/step Wall: 20451.8, 0.00257018/step, 1.59066 hours remaining, 209.683594 MB of memory in use. ENERGY: 7772000 610.1862 1794.5726 1706.8749 111.6428 -212417.7370 18234.5926 0.0000 0.0000 34332.7755 -155627.0924 297.7516 -189959.8679 -155532.9184 299.0364 -68.4503 -34.4367 560980.0199 5.1156 5.0575 LDB: ============= START OF LOAD BALANCING ============== 20455.8 LDB: ============== END OF LOAD BALANCING =============== 20455.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20455.8 LDB: ============= START OF LOAD BALANCING ============== 20456 LDB: Largest compute 5786 load 0.020287 is 17.0% of average load 0.119539 LDB: Average compute 0.001350 is 1.1% of average load 0.119539 LDB: TIME 20456 LOAD: AVG 0.119539 MAX 0.164269 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.738 MB LDB: TIME 20456 LOAD: AVG 0.119539 MAX 0.164269 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.812 MB LDB: TIME 20456 LOAD: AVG 0.119539 MAX 0.164269 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.812 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20456 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20456 PRESSURE: 7773000 -13.4752 -197.756 21.5621 -197.757 -144.865 8.67985 21.5617 8.68127 -190.893 GPRESSURE: 7773000 -0.815458 -230.546 72.2462 -109.478 -105.967 106.29 30.8979 -62.7077 -126.059 PRESSAVG: 7773000 -30.5008 -24.0189 -8.79438 -24.0189 -11.0402 63.6282 -8.79442 63.6281 29.8239 GPRESSAVG: 7773000 -30.4475 -23.6614 -8.9597 -24.835 -10.9408 63.7503 -8.98212 63.2497 29.7913 TIMING: 7773000 CPU: 20454.4, 0.00258812/step Wall: 20454.4, 0.00258812/step, 1.60104 hours remaining, 209.121094 MB of memory in use. ENERGY: 7773000 560.9136 1775.6472 1719.8970 100.5466 -212222.1713 18078.1114 0.0000 0.0000 34397.6850 -155589.3706 298.3146 -189987.0556 -155503.2006 297.9935 -116.4112 -77.6139 563061.8945 -3.9057 -3.8657 PRESSURE: 7774000 -30.8741 -70.0791 108.289 -70.0801 -106.952 -78.9441 108.289 -78.9437 -307.353 GPRESSURE: 7774000 28.9713 -131.265 93.3855 -122.513 -93.6474 -68.5605 140.378 -112.905 -277.065 PRESSAVG: 7774000 20.3917 -15.5393 -38.7009 -15.5393 -27.4179 40.2623 -38.7009 40.2623 1.11133 GPRESSAVG: 7774000 20.4753 -15.6015 -38.8696 -15.8539 -27.5218 40.359 -38.6428 40.3663 1.16651 TIMING: 7774000 CPU: 20457, 0.00257683/step Wall: 20457, 0.00257683/step, 1.59334 hours remaining, 209.222656 MB of memory in use. ENERGY: 7774000 601.3830 1807.0977 1697.8408 95.8157 -211801.9350 17945.8002 0.0000 0.0000 34313.9339 -155340.0637 297.5882 -189653.9976 -155246.6933 298.2883 -148.3928 -113.9138 562156.6548 -1.9716 -1.9600 PRESSURE: 7775000 41.2066 -41.4294 -86.7496 -41.4311 -182.355 -67.6134 -86.7496 -67.6123 28.4531 GPRESSURE: 7775000 54.9056 -52.5106 -98.8813 -38.8794 -130.802 -102.625 -83.005 -61.5097 54.2276 PRESSAVG: 7775000 19.9531 18.6073 11.6053 18.6073 -10.7379 7.47367 11.6053 7.47361 -14.2282 GPRESSAVG: 7775000 19.6464 18.2932 11.2827 19.2813 -10.7405 6.94891 11.5101 7.57611 -14.1586 TIMING: 7775000 CPU: 20459.6, 0.00257849/step Wall: 20459.6, 0.00257849/step, 1.59365 hours remaining, 209.222656 MB of memory in use. ENERGY: 7775000 639.0071 1821.7120 1695.7552 113.2173 -212416.9360 18385.5727 0.0000 0.0000 34652.9760 -155108.6957 300.5286 -189761.6717 -155024.6741 299.1176 -37.5649 -7.2230 563316.8022 -1.6710 -1.7509 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7775000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7775000 WRITING COORDINATES TO RESTART FILE AT STEP 7775000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7775000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7776000 28.0918 -85.5504 64.8023 -85.5506 -256.049 -89.3503 64.8023 -89.3499 -177.94 GPRESSURE: 7776000 26.1244 19.7563 41.8614 -109.174 -254.947 -79.0938 120.132 -54.8799 -73.5168 PRESSAVG: 7776000 3.86158 3.44814 28.7312 3.44815 -7.67325 -14.3151 28.7312 -14.3152 13.6589 GPRESSAVG: 7776000 4.18121 3.46562 29.3481 3.02409 -7.70917 -13.8116 28.7522 -14.8004 13.488 TIMING: 7776000 CPU: 20462.5, 0.00289273/step Wall: 20462.5, 0.00289273/step, 1.78706 hours remaining, 209.222656 MB of memory in use. ENERGY: 7776000 584.8067 1794.5207 1709.5406 109.0682 -211839.3832 17978.4300 0.0000 0.0000 34468.8156 -155194.2012 298.9314 -189663.0169 -155096.6486 299.7230 -135.2991 -100.7797 563982.3990 3.2824 3.3200 LDB: ============= START OF LOAD BALANCING ============== 20466.4 LDB: ============== END OF LOAD BALANCING =============== 20466.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20466.4 LDB: ============= START OF LOAD BALANCING ============== 20466.7 LDB: Largest compute 5786 load 0.020757 is 17.4% of average load 0.119612 LDB: Average compute 0.001345 is 1.1% of average load 0.119612 LDB: TIME 20466.7 LOAD: AVG 0.119612 MAX 0.167245 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.18 MB LDB: TIME 20466.7 LOAD: AVG 0.119612 MAX 0.167245 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.219 MB LDB: TIME 20466.7 LOAD: AVG 0.119612 MAX 0.167245 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.219 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20466.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20466.7 PRESSURE: 7777000 -263.14 2.164 -105.024 2.16431 69.1258 -30.7001 -105.024 -30.7013 65.4723 GPRESSURE: 7777000 -176.143 -65.8632 -69.6808 -3.55105 105.305 -23.3158 -151.686 -14.1978 55.6588 PRESSAVG: 7777000 0.755477 -4.38938 -1.73796 -4.38943 0.594896 24.9909 -1.73797 24.9908 8.08293 GPRESSAVG: 7777000 0.649831 -4.15268 -1.73466 -3.99523 0.762097 24.5748 -1.94839 25.0804 8.20991 TIMING: 7777000 CPU: 20465.1, 0.00259109/step Wall: 20465.1, 0.00259109/step, 1.6 hours remaining, 208.125000 MB of memory in use. ENERGY: 7777000 603.8317 1792.6845 1712.5485 105.4490 -212268.9279 18046.8131 0.0000 0.0000 34633.0051 -155374.5960 300.3554 -190007.6011 -155284.7232 299.8871 -42.8473 -5.0600 561171.9880 3.1444 3.2073 PRESSURE: 7778000 38.2576 151.249 -26.5907 151.25 59.3436 -15.4522 -26.5907 -15.4531 -8.89666 GPRESSURE: 7778000 97.8007 69.7016 -70.2544 172.876 68.1244 15.606 -3.77151 34.9809 39.4847 PRESSAVG: 7778000 18.1284 -1.27369 -2.40341 -1.27371 -29.8188 -28.9619 -2.40337 -28.9619 17.1461 GPRESSAVG: 7778000 18.5719 -1.2256 -2.30423 -1.84777 -30.4514 -28.8275 -2.51722 -28.6786 17.365 TIMING: 7778000 CPU: 20467.6, 0.00257145/step Wall: 20467.6, 0.00257145/step, 1.58715 hours remaining, 208.347656 MB of memory in use. ENERGY: 7778000 607.5751 1807.4974 1719.5162 102.7645 -212182.7790 18283.4997 0.0000 0.0000 34358.0470 -155303.8790 297.9708 -189661.9261 -155209.0026 299.2864 29.5682 68.4700 562605.5480 1.8186 1.8285 PRESSURE: 7779000 10.3682 159.363 -59.5717 159.363 -97.0034 63.6788 -59.5724 63.6773 -287.318 GPRESSURE: 7779000 41.7818 67.9205 -138.207 164.233 -47.4362 65.5252 -13.2079 28.7864 -262.929 PRESSAVG: 7779000 -2.45947 15.5959 -27.4543 15.5959 14.6367 23.094 -27.4543 23.094 -9.53382 GPRESSAVG: 7779000 -2.64162 15.3723 -28.0227 15.4857 14.9417 23.2585 -27.0373 22.9703 -9.62021 TIMING: 7779000 CPU: 20470.2, 0.00256163/step Wall: 20470.2, 0.00256163/step, 1.58038 hours remaining, 208.347656 MB of memory in use. ENERGY: 7779000 573.0588 1771.0442 1709.2299 106.0991 -211620.2428 18087.8968 0.0000 0.0000 34501.2873 -154871.6267 299.2131 -189372.9140 -154769.9829 300.1968 -124.6510 -89.5278 562993.8702 0.8811 0.8933 PRESSURE: 7780000 -192.527 -86.6424 -77.1995 -86.6432 153.109 48.2322 -77.2003 48.2322 39.6812 GPRESSURE: 7780000 -171.78 -45.5437 83.2837 -101.575 165.724 46.3224 -209.949 126.678 104.315 PRESSAVG: 7780000 -20.0709 0.030425 8.63211 0.0303887 13.4307 -9.05475 8.6321 -9.05481 13.8933 GPRESSAVG: 7780000 -20.1045 0.419421 9.19038 0.11381 13.2043 -9.19625 8.11698 -8.80707 14.2354 TIMING: 7780000 CPU: 20472.8, 0.00257219/step Wall: 20472.8, 0.00257219/step, 1.58618 hours remaining, 208.347656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7780000 639.6277 1785.2605 1721.1083 103.6896 -212289.4070 18285.7996 0.0000 0.0000 34719.5887 -155034.3326 301.1063 -189753.9213 -154938.0509 300.2833 0.0877 32.7531 561230.0164 2.4177 2.4451 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7780000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7780000 WRITING COORDINATES TO RESTART FILE AT STEP 7780000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7780000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 20476.7 LDB: ============== END OF LOAD BALANCING =============== 20476.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20476.7 LDB: ============= START OF LOAD BALANCING ============== 20477 LDB: Largest compute 5786 load 0.020242 is 16.9% of average load 0.119597 LDB: Average compute 0.001350 is 1.1% of average load 0.119597 LDB: TIME 20477 LOAD: AVG 0.119597 MAX 0.161487 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.07 MB LDB: TIME 20477 LOAD: AVG 0.119597 MAX 0.161487 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.07 MB LDB: TIME 20477 LOAD: AVG 0.119597 MAX 0.161487 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.07 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20477 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20477 PRESSURE: 7781000 -236.936 -78.3698 102.028 -78.3701 -209.022 49.7227 102.03 49.7234 -165.982 GPRESSURE: 7781000 -202.623 -132.143 73.8377 -93.5879 -186.767 121.639 56.0294 22.5933 -118.59 PRESSAVG: 7781000 4.9191 -8.55454 22.2343 -8.55456 22.6862 -2.37832 22.2343 -2.37832 -33.398 GPRESSAVG: 7781000 5.04447 -8.3558 22.1656 -8.6579 22.9233 -2.23106 22.2336 -2.36752 -33.5388 TIMING: 7781000 CPU: 20475.4, 0.00260014/step Wall: 20475.4, 0.00260014/step, 1.6027 hours remaining, 209.988281 MB of memory in use. ENERGY: 7781000 634.7245 1806.3984 1725.8386 100.8646 -212233.8510 18119.1517 0.0000 0.0000 34447.5129 -155399.3603 298.7467 -189846.8732 -155310.5587 299.6235 -203.9800 -169.3270 562624.8180 -1.9309 -1.8570 PRESSURE: 7782000 265.939 -2.136 -166.53 -2.13617 -96.4853 -20.3003 -166.529 -20.2997 15.6306 GPRESSURE: 7782000 259.055 -31.0079 -108.907 -3.65654 -41.4743 -143.479 -184.622 -22.1882 76.6336 PRESSAVG: 7782000 39.8107 -16.1819 19.432 -16.182 -35.5069 12.8693 19.432 12.8692 2.44152 GPRESSAVG: 7782000 39.7885 -16.7387 19.6947 -16.0959 -35.4587 12.239 19.2082 12.9367 2.59724 TIMING: 7782000 CPU: 20477.9, 0.00256835/step Wall: 20477.9, 0.00256835/step, 1.58239 hours remaining, 210.070312 MB of memory in use. ENERGY: 7782000 610.8991 1785.5101 1701.8070 88.4012 -212830.6559 18659.2842 0.0000 0.0000 34523.1768 -155461.5775 299.4029 -189984.7543 -155369.2870 299.1538 61.6948 98.0716 561442.6645 2.2484 2.3090 PRESSURE: 7783000 138.287 12.4403 52.8266 12.4412 54.4229 -88.1791 52.8274 -88.1801 -28.7879 GPRESSURE: 7783000 126.231 6.8109 91.6027 11.5158 152.132 -127.874 119.017 -18.5974 -15.1914 PRESSAVG: 7783000 32.06 -6.95856 -33.1252 -6.95856 -17.3357 13.7525 -33.1252 13.7525 -12.2143 GPRESSAVG: 7783000 32.0611 -6.76022 -33.2537 -7.02244 -17.3065 14.2186 -32.299 13.3602 -12.4794 TIMING: 7783000 CPU: 20480.5, 0.00257675/step Wall: 20480.5, 0.00257675/step, 1.58685 hours remaining, 210.070312 MB of memory in use. ENERGY: 7783000 600.5480 1790.2447 1712.7842 91.4072 -212301.5087 18238.5714 0.0000 0.0000 34336.4260 -155531.5272 297.7833 -189867.9531 -155438.6540 298.6927 54.6406 87.7237 561333.4516 0.8367 0.7584 PRESSURE: 7784000 46.2363 -66.9422 73.8639 -66.9417 -120.793 -113.457 73.864 -113.457 -168.298 GPRESSURE: 7784000 51.4904 -55.7712 52.2971 -35.017 -96.6399 -188.191 119.062 -85.1563 -93.8248 PRESSAVG: 7784000 -9.57681 12.4621 4.34444 12.4621 20.1063 14.32 4.34443 14.3201 -2.30009 GPRESSAVG: 7784000 -9.71466 12.3068 4.09507 12.598 20.1052 13.9568 4.17021 14.343 -2.18991 TIMING: 7784000 CPU: 20483.1, 0.00257448/step Wall: 20483.1, 0.00257448/step, 1.58474 hours remaining, 210.070312 MB of memory in use. ENERGY: 7784000 620.0480 1754.1178 1725.8458 90.7228 -212368.6660 18190.2054 0.0000 0.0000 34672.2429 -155315.4834 300.6957 -189987.7263 -155218.1669 299.1991 -80.9516 -46.3248 562025.9253 2.7431 2.7335 LDB: ============= START OF LOAD BALANCING ============== 20487 LDB: ============== END OF LOAD BALANCING =============== 20487 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20487 LDB: ============= START OF LOAD BALANCING ============== 20487.3 LDB: Largest compute 5827 load 0.019505 is 16.3% of average load 0.119548 LDB: Average compute 0.001351 is 1.1% of average load 0.119548 LDB: TIME 20487.3 LOAD: AVG 0.119548 MAX 0.165426 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.223 MB LDB: TIME 20487.3 LOAD: AVG 0.119548 MAX 0.165426 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.293 MB LDB: TIME 20487.3 LOAD: AVG 0.119548 MAX 0.165426 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.293 MB LDB: ============== END OF LOAD BALANCING =============== 20487.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20487.3 PRESSURE: 7785000 -294.72 45.2911 -54.4304 45.2908 -305.07 131.894 -54.4301 131.893 -234.746 GPRESSURE: 7785000 -234.938 39.2129 -6.93205 -19.8572 -297.521 64.5706 -44.4835 122.41 -199.658 PRESSAVG: 7785000 10.0872 11.8529 -11.5856 11.8529 4.38557 27.4815 -11.5856 27.4816 -19.3369 GPRESSAVG: 7785000 10.2839 12.4063 -11.0434 11.7412 4.24771 28.0813 -11.5901 27.3023 -19.5184 TIMING: 7785000 CPU: 20485.7, 0.00258916/step Wall: 20485.7, 0.00258916/step, 1.59305 hours remaining, 207.988281 MB of memory in use. ENERGY: 7785000 627.5880 1817.1905 1716.6614 95.3965 -212065.3380 18153.4780 0.0000 0.0000 34472.4255 -155182.5980 298.9628 -189655.0235 -155096.7420 299.6026 -278.1789 -244.0388 564327.6497 -1.6214 -1.6623 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7785000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7785000 WRITING COORDINATES TO RESTART FILE AT STEP 7785000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7785000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7786000 95.3287 -66.0693 7.20624 -66.0694 -75.6321 -144.368 7.2052 -144.367 -120.595 GPRESSURE: 7786000 131.823 -92.1321 18.4752 -46.2096 -28.5533 -183.624 2.61232 -183.931 -84.9319 PRESSAVG: 7786000 14.9375 -13.7057 6.73847 -13.7057 11.0515 -5.88584 6.73849 -5.88586 -18.5564 GPRESSAVG: 7786000 14.6425 -13.7981 6.77387 -13.8125 11.3571 -6.37429 6.39205 -5.88939 -18.6049 TIMING: 7786000 CPU: 20488.3, 0.00258682/step Wall: 20488.3, 0.00258682/step, 1.59089 hours remaining, 207.988281 MB of memory in use. ENERGY: 7786000 639.0254 1795.7629 1699.2872 108.2253 -212387.8951 18337.9337 0.0000 0.0000 34556.3959 -155251.2646 299.6910 -189807.6606 -155158.7627 299.4036 -33.6327 6.1127 563591.0656 2.4775 2.4649 PRESSURE: 7787000 -80.3729 110.848 65.6572 110.849 9.59115 32.1125 65.6576 32.111 30.3743 GPRESSURE: 7787000 -50.0607 140.105 95.2401 62.4831 66.8885 -13.1307 79.4253 100.861 42.8663 PRESSAVG: 7787000 21.7238 -29.8432 -8.71212 -29.8432 11.8597 -0.158031 -8.71211 -0.158021 -22.6444 GPRESSAVG: 7787000 21.8979 -29.9436 -8.5264 -30.1449 11.6433 -0.111671 -8.50584 -0.0448397 -22.4387 TIMING: 7787000 CPU: 20490.8, 0.00257133/step Wall: 20490.8, 0.00257133/step, 1.58065 hours remaining, 208.191406 MB of memory in use. ENERGY: 7787000 644.1198 1811.7945 1735.3905 114.2561 -212769.8950 18407.8748 0.0000 0.0000 34528.4870 -155527.9724 299.4489 -190056.4594 -155435.4128 299.2743 -13.4691 19.8980 560258.0563 3.6463 3.7009 PRESSURE: 7788000 90.3862 -57.0177 -120.983 -57.0193 -69.0618 -115.406 -120.984 -115.405 -118.923 GPRESSURE: 7788000 110.379 -106.316 -37.1951 -0.68102 0.296456 -162.077 -156.179 -69.4878 -110.023 PRESSAVG: 7788000 -12.3697 0.0998253 8.89233 0.0997721 6.11115 5.1483 8.89232 5.1483 20.8621 GPRESSAVG: 7788000 -12.5025 0.254792 8.84682 0.660939 6.33611 5.10886 8.80118 5.04091 20.8726 TIMING: 7788000 CPU: 20493.4, 0.0025709/step Wall: 20493.4, 0.0025709/step, 1.57967 hours remaining, 208.191406 MB of memory in use. ENERGY: 7788000 596.1869 1796.2375 1692.5004 101.5061 -212012.8440 18026.9006 0.0000 0.0000 34631.7101 -155167.8025 300.3441 -189799.5126 -155077.4048 299.3108 -32.5329 0.2175 561532.5817 4.8679 4.9021 LDB: ============= START OF LOAD BALANCING ============== 20497.3 LDB: ============== END OF LOAD BALANCING =============== 20497.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20497.3 LDB: ============= START OF LOAD BALANCING ============== 20497.6 LDB: Largest compute 5786 load 0.019897 is 16.6% of average load 0.119563 LDB: Average compute 0.001349 is 1.1% of average load 0.119563 LDB: TIME 20497.6 LOAD: AVG 0.119563 MAX 0.166303 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.508 MB LDB: TIME 20497.6 LOAD: AVG 0.119563 MAX 0.166303 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.602 MB LDB: TIME 20497.6 LOAD: AVG 0.119563 MAX 0.166303 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.602 MB LDB: ============== END OF LOAD BALANCING =============== 20497.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20497.6 PRESSURE: 7789000 91.798 -82.1914 65.2626 -82.1912 20.4266 46.0574 65.2601 46.0582 222.793 GPRESSURE: 7789000 141.886 -48.5919 115.715 -101.43 72.0951 -4.42981 134.422 79.0506 236.394 PRESSAVG: 7789000 -14.3028 -3.71804 -20.52 -3.71806 29.1743 18.3013 -20.5199 18.3013 -6.49333 GPRESSAVG: 7789000 -14.1827 -3.202 -20.1543 -4.20651 29.2569 18.6744 -20.8418 18.3046 -6.56336 TIMING: 7789000 CPU: 20496, 0.00258651/step Wall: 20496, 0.00258651/step, 1.58855 hours remaining, 209.476562 MB of memory in use. ENERGY: 7789000 625.4451 1759.2734 1683.2324 98.9919 -212261.8150 18295.3617 0.0000 0.0000 34484.2205 -155315.2901 299.0650 -189799.5106 -155215.8875 299.7270 111.6725 150.1250 560656.3355 2.7927 2.8369 PRESSURE: 7790000 42.4321 -23.1877 31.7963 -23.1873 252.262 -98.9943 31.7946 -98.9949 92.2707 GPRESSURE: 7790000 37.5114 -73.8464 18.5438 -123.746 293.871 -108.444 111.67 -117.736 156.863 PRESSAVG: 7790000 25.451 15.8621 22.0167 15.8621 -3.85904 -26.7027 22.0167 -26.7026 -24.0579 GPRESSAVG: 7790000 25.6537 15.5605 21.5922 16.0647 -3.91059 -26.7642 22.7563 -27.1445 -24.2388 TIMING: 7790000 CPU: 20498.6, 0.00257628/step Wall: 20498.6, 0.00257628/step, 1.58155 hours remaining, 209.679688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7790000 550.3715 1749.0546 1697.7533 116.0757 -212211.7712 18290.4195 0.0000 0.0000 34411.9896 -155396.1069 298.4386 -189808.0964 -155307.3756 299.6904 128.9883 162.7487 561452.7403 -0.8220 -0.8319 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7790000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7790000 WRITING COORDINATES TO RESTART FILE AT STEP 7790000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7790000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7791000 -84.2676 69.3534 179.283 69.3541 -29.4669 129.881 179.284 129.88 251.301 GPRESSURE: 7791000 -78.8413 -21.2427 240.337 67.5528 34.9009 69.4768 67.2305 106.929 256.874 PRESSAVG: 7791000 -31.8922 -12.6292 22.1391 -12.6292 -7.47182 10.3839 22.1391 10.384 39.408 GPRESSAVG: 7791000 -31.9536 -12.5553 22.4886 -12.9583 -7.63691 10.4276 21.708 10.7898 39.4615 TIMING: 7791000 CPU: 20501.3, 0.00267058/step Wall: 20501.3, 0.00267058/step, 1.6387 hours remaining, 210.007812 MB of memory in use. ENERGY: 7791000 581.1269 1768.4133 1717.4854 101.1523 -212154.7009 18166.5662 0.0000 0.0000 34481.5688 -155338.3880 299.0420 -189819.9568 -155249.7821 299.2450 45.8553 70.9780 562644.4298 0.0147 -0.0430 PRESSURE: 7792000 -181.11 -14.0863 -55.5798 -14.0868 -123.444 77.6592 -55.5802 77.6597 -223.399 GPRESSURE: 7792000 -153.918 -39.8177 -157.752 53.1528 -97.3122 98.5337 -42.3989 71.222 -175.622 PRESSAVG: 7792000 23.1471 -16.6833 0.873706 -16.6833 -0.190871 4.88027 0.873653 4.88028 -1.26414 GPRESSAVG: 7792000 23.2979 -16.5566 0.625228 -16.6447 -0.282258 4.53477 1.01726 5.44678 -1.16499 TIMING: 7792000 CPU: 20503.8, 0.00256643/step Wall: 20503.8, 0.00256643/step, 1.57408 hours remaining, 210.007812 MB of memory in use. ENERGY: 7792000 590.7872 1762.2886 1727.3752 107.8571 -211900.9547 17968.4028 0.0000 0.0000 34258.7236 -155485.5202 297.1094 -189744.2438 -155399.7167 299.1650 -175.9844 -142.2841 560985.8868 7.2307 7.2835 LDB: ============= START OF LOAD BALANCING ============== 20507.7 LDB: ============== END OF LOAD BALANCING =============== 20507.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20507.7 LDB: ============= START OF LOAD BALANCING ============== 20508 LDB: Largest compute 5786 load 0.020171 is 16.9% of average load 0.119581 LDB: Average compute 0.001341 is 1.1% of average load 0.119581 LDB: TIME 20508 LOAD: AVG 0.119581 MAX 0.165186 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.824 MB LDB: TIME 20508 LOAD: AVG 0.119581 MAX 0.165186 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.824 MB LDB: TIME 20508 LOAD: AVG 0.119581 MAX 0.165186 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.824 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20508 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20508 PRESSURE: 7793000 61.8945 113.192 74.038 113.192 124.348 45.3198 74.0377 45.3187 -130.782 GPRESSURE: 7793000 91.2802 129.467 26.1287 131.052 132.892 45.2836 130.565 81.8199 -58.6865 PRESSAVG: 7793000 13.6364 4.34635 7.23624 4.34635 -3.67643 3.82566 7.23622 3.82566 1.16265 GPRESSAVG: 7793000 13.2193 3.87876 7.42204 4.18109 -3.16975 4.23048 7.05553 3.24889 1.12147 TIMING: 7793000 CPU: 20506.4, 0.00257595/step Wall: 20506.4, 0.00257595/step, 1.5792 hours remaining, 209.292969 MB of memory in use. ENERGY: 7793000 598.2782 1740.6953 1685.3104 107.6691 -212535.3851 18261.9521 0.0000 0.0000 34546.1647 -155595.3153 299.6023 -190141.4800 -155504.2804 298.3855 18.4868 55.1619 560582.0501 3.7075 3.7237 PRESSURE: 7794000 -125.645 117.709 3.27249 117.71 -246.698 -112.6 3.27266 -112.599 -58.9852 GPRESSURE: 7794000 -127.346 57.0718 -61.1696 132.143 -199.935 -34.0769 26.3234 -133.666 -13.1636 PRESSAVG: 7794000 -1.97545 19.2066 21.9104 19.2066 -9.98936 -36.6385 21.9105 -36.6386 13.2288 GPRESSAVG: 7794000 -1.93859 19.3262 21.2343 19.0478 -10.2978 -36.5506 22.4911 -36.692 13.3627 TIMING: 7794000 CPU: 20509, 0.00256825/step Wall: 20509, 0.00256825/step, 1.57377 hours remaining, 209.292969 MB of memory in use. ENERGY: 7794000 620.5463 1820.2483 1721.2179 108.2195 -211927.3576 18059.4189 0.0000 0.0000 34284.9375 -155312.7692 297.3368 -189597.7067 -155220.4395 299.0332 -143.7761 -113.4817 563059.4895 0.4213 0.3754 PRESSURE: 7795000 304.545 12.6847 -104.138 12.6838 96.4119 -130.406 -104.137 -130.405 203.329 GPRESSURE: 7795000 316.9 21.9781 -152.851 76.2075 134.388 -122.773 -42.4275 -241.782 246.365 PRESSAVG: 7795000 -13.4503 12.2426 -21.3975 12.2425 35.6193 -32.9857 -21.3975 -32.9857 -20.8429 GPRESSAVG: 7795000 -13.5495 12.411 -21.0729 12.0847 36.1621 -33.4453 -21.7292 -32.8602 -21.3078 TIMING: 7795000 CPU: 20511.5, 0.00256476/step Wall: 20511.5, 0.00256476/step, 1.57091 hours remaining, 209.292969 MB of memory in use. ENERGY: 7795000 628.1665 1800.1991 1715.6049 98.8724 -212299.9190 18499.4066 0.0000 0.0000 34480.9951 -155076.6743 299.0371 -189557.6695 -154981.0108 299.6345 201.4287 232.5510 561661.8162 0.4420 0.4349 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7795000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7795000 WRITING COORDINATES TO RESTART FILE AT STEP 7795000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7795000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7796000 -105.385 128.001 73.6486 128 -77.8099 -246.153 73.6497 -246.153 -192.585 GPRESSURE: 7796000 -117.903 115.668 62.4422 91.7576 -1.04296 -259.348 51.5686 -198.487 -163.847 PRESSAVG: 7796000 70.2604 2.35963 -8.34485 2.35966 -47.9305 -12.5515 -8.34483 -12.5515 -9.80114 GPRESSAVG: 7796000 70.3207 2.2414 -8.38402 2.34515 -48.2621 -12.2597 -7.91732 -12.3381 -9.52325 TIMING: 7796000 CPU: 20514.1, 0.00257826/step Wall: 20514.1, 0.00257826/step, 1.57847 hours remaining, 209.292969 MB of memory in use. ENERGY: 7796000 559.8005 1801.6746 1700.7629 106.7198 -212431.5589 18201.6713 0.0000 0.0000 34582.1753 -155478.7545 299.9146 -190060.9298 -155382.9291 299.3279 -125.2599 -94.2643 562489.4371 4.1762 4.1784 LDB: ============= START OF LOAD BALANCING ============== 20518 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 20518 LDB: =============== DONE WITH MIGRATION ================ 20518 LDB: ============= START OF LOAD BALANCING ============== 20518.3 LDB: Largest compute 5786 load 0.020247 is 16.9% of average load 0.119585 LDB: Average compute 0.001349 is 1.1% of average load 0.119585 LDB: TIME 20518.3 LOAD: AVG 0.119585 MAX 0.164604 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 210.129 MB LDB: TIME 20518.3 LOAD: AVG 0.119585 MAX 0.164604 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.199 MB LDB: TIME 20518.3 LOAD: AVG 0.119585 MAX 0.164604 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.199 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20518.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20518.3 PRESSURE: 7797000 114.123 -17.1785 29.709 -17.178 -38.2432 -91.5598 29.7093 -91.56 63.4243 GPRESSURE: 7797000 139.459 -12.887 60.1475 -63.2382 31.0073 24.6715 -18.1746 -171.91 70.4433 PRESSAVG: 7797000 15.7507 19.0243 -12.0128 19.0243 -11.9317 -36.1047 -12.0128 -36.1047 -6.17785 GPRESSAVG: 7797000 15.4901 18.9203 -11.3982 19.1432 -11.695 -35.7373 -12.6033 -36.7394 -6.02303 TIMING: 7797000 CPU: 20516.7, 0.0025804/step Wall: 20516.7, 0.0025804/step, 1.57906 hours remaining, 206.933594 MB of memory in use. ENERGY: 7797000 614.5786 1723.9529 1723.7538 96.8867 -212140.1318 18279.7230 0.0000 0.0000 34505.1111 -155196.1257 299.2462 -189701.2368 -155101.2916 299.2234 46.4348 80.3030 561964.3412 -0.7863 -0.7427 PRESSURE: 7798000 18.371 -227.06 -64.8009 -227.06 -206.287 -1.77029 -64.8007 -1.76953 144.376 GPRESSURE: 7798000 19.1982 -179.448 -71.864 -223.5 -146.708 -4.08192 -125.353 -82.7749 176.22 PRESSAVG: 7798000 -27.4507 20.7925 12.3174 20.7925 7.39021 -14.6071 12.3174 -14.6071 15.8959 GPRESSAVG: 7798000 -27.5543 20.7484 11.9132 20.7079 7.43294 -15.3542 12.4185 -14.5145 15.6114 TIMING: 7798000 CPU: 20519.3, 0.00257204/step Wall: 20519.3, 0.00257204/step, 1.57323 hours remaining, 206.933594 MB of memory in use. ENERGY: 7798000 611.3207 1803.1601 1681.2602 95.0463 -212329.6317 18311.6185 0.0000 0.0000 34334.6111 -155492.6148 297.7676 -189827.2259 -155394.9536 299.2469 -14.5134 16.2367 561465.4163 -1.3882 -1.5033 PRESSURE: 7799000 12.8632 131.733 83.22 131.732 69.1015 70.3575 83.2198 70.3551 258.311 GPRESSURE: 7799000 65.2148 101.092 109.215 148.518 55.4374 78.2809 144.794 98.7472 316.933 PRESSAVG: 7799000 -34.1099 15.1803 -14.4985 15.1803 -3.65379 13.9612 -14.4985 13.9611 27.1361 GPRESSAVG: 7799000 -33.9756 15.1387 -14.3294 15.4524 -3.99814 14.2874 -14.3921 13.7062 27.5011 TIMING: 7799000 CPU: 20521.8, 0.00256586/step Wall: 20521.8, 0.00256586/step, 1.56874 hours remaining, 206.933594 MB of memory in use. ENERGY: 7799000 572.0505 1781.2615 1686.3908 105.7010 -212558.9386 18483.2065 0.0000 0.0000 34358.2220 -155572.1062 297.9723 -189930.3282 -155476.9393 298.8432 113.4251 145.8616 562373.9178 -3.5425 -3.4909 PRESSURE: 7800000 148.931 -68.0664 -68.515 -68.0669 -19.4772 63.4468 -68.5146 63.4475 -334.53 GPRESSURE: 7800000 182.158 -90.0373 94.7015 -81.6743 -41.7089 81.2166 -97.505 52.5776 -236.013 PRESSAVG: 7800000 -32.8062 -39.6906 1.73876 -39.6906 1.23128 12.2736 1.73881 12.2736 33.1913 GPRESSAVG: 7800000 -33.1386 -39.9452 1.51003 -39.4312 1.31073 11.9868 2.36251 12.8292 33.1259 TIMING: 7800000 CPU: 20524.4, 0.00257147/step Wall: 20524.4, 0.00257147/step, 1.57146 hours remaining, 206.933594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7800000 619.5918 1825.3671 1697.6204 96.7426 -212610.4344 18299.8133 0.0000 0.0000 34433.8365 -155637.4629 298.6281 -190071.2993 -155544.4405 298.5492 -68.3588 -31.8549 560642.0413 0.5388 0.4327 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7800000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7800000 WRITING COORDINATES TO RESTART FILE AT STEP 7800000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7800000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 20528.3 LDB: ============== END OF LOAD BALANCING =============== 20528.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20528.3 LDB: ============= START OF LOAD BALANCING ============== 20528.6 LDB: Largest compute 5786 load 0.020679 is 17.3% of average load 0.119558 LDB: Average compute 0.001346 is 1.1% of average load 0.119558 LDB: TIME 20528.6 LOAD: AVG 0.119558 MAX 0.167492 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.898 MB LDB: TIME 20528.6 LOAD: AVG 0.119558 MAX 0.167492 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.973 MB LDB: TIME 20528.6 LOAD: AVG 0.119558 MAX 0.167492 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.973 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20528.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20528.6 PRESSURE: 7801000 -9.71055 137.061 10.7761 137.06 36.5866 -45.904 10.7751 -45.9029 -134.482 GPRESSURE: 7801000 18.1186 148.621 45.5505 39.7762 57.621 -25.5055 73.9522 -49.4558 -80.3713 PRESSAVG: 7801000 25.8408 -7.44011 -18.2632 -7.44011 8.67818 -14.8326 -18.2632 -14.8326 -22.0326 GPRESSAVG: 7801000 26.1313 -6.5968 -17.9881 -7.90841 8.58947 -14.5052 -18.6194 -15.2237 -22.2344 TIMING: 7801000 CPU: 20527, 0.00260816/step Wall: 20527, 0.00260816/step, 1.59315 hours remaining, 207.671875 MB of memory in use. ENERGY: 7801000 578.5515 1788.2441 1682.5773 94.5192 -212560.0707 18273.3870 0.0000 0.0000 34282.8779 -155859.9136 297.3189 -190142.7916 -155766.6463 298.2874 -35.8688 -1.5439 560811.9382 4.1621 4.1621 PRESSURE: 7802000 -154.403 -11.9961 21.2822 -11.9959 -28.151 47.0622 21.2824 47.0605 -46.7835 GPRESSURE: 7802000 -50.6188 -4.26764 -6.58804 -85.1078 -23.8571 -27.7527 131.028 17.3866 -47.54 PRESSAVG: 7802000 -11.0451 -4.11011 -28.949 -4.11013 6.89987 7.83196 -28.949 7.83199 0.00354048 GPRESSAVG: 7802000 -11.0396 -4.21106 -28.91 -4.11065 7.00499 7.47673 -29.1347 8.2844 0.0911227 TIMING: 7802000 CPU: 20529.6, 0.00257238/step Wall: 20529.6, 0.00257238/step, 1.57058 hours remaining, 207.777344 MB of memory in use. ENERGY: 7802000 598.9958 1848.3231 1698.1678 104.5720 -212085.0110 18074.1169 0.0000 0.0000 34421.8312 -155339.0042 298.5240 -189760.8354 -155248.4489 298.3576 -76.4458 -40.6720 562661.3237 -1.3806 -1.3145 PRESSURE: 7803000 -88.2816 50.0478 -44.0919 50.0476 52.4068 45.7468 -44.0911 45.748 19.7187 GPRESSURE: 7803000 -15.2854 9.56285 31.4322 11.7605 70.7647 60.3321 -122.913 57.8774 16.8745 PRESSAVG: 7803000 29.8756 35.5935 -5.11398 35.5935 -16.9506 14.9315 -5.114 14.9315 -28.446 GPRESSAVG: 7803000 29.6006 35.4556 -4.94213 35.7279 -16.9516 15.3059 -5.18176 14.2532 -28.0823 TIMING: 7803000 CPU: 20532.1, 0.00256408/step Wall: 20532.1, 0.00256408/step, 1.5648 hours remaining, 207.777344 MB of memory in use. ENERGY: 7803000 603.8438 1765.3558 1701.4465 88.9271 -212503.3589 18239.5709 0.0000 0.0000 34338.0242 -155766.1906 297.7972 -190104.2149 -155673.2753 298.3055 -5.3854 24.1179 560914.4784 -5.1737 -5.1445 PRESSURE: 7804000 8.01984 219.343 -175.568 219.344 -156.416 -94.277 -175.569 -94.2768 -133.594 GPRESSURE: 7804000 33.8408 264.358 -153.588 225.764 -149.881 -61.3205 -157.647 -73.6611 -57.4079 PRESSAVG: 7804000 36.0431 35.3019 35.7911 35.3019 -10.4717 16.2768 35.7911 16.2768 -17.6628 GPRESSAVG: 7804000 36.3 35.5886 35.913 35.424 -10.4147 16.3571 36.2967 16.4284 -17.9482 TIMING: 7804000 CPU: 20534.7, 0.00257633/step Wall: 20534.7, 0.00257633/step, 1.57156 hours remaining, 207.777344 MB of memory in use. ENERGY: 7804000 617.1373 1785.7075 1719.0341 93.7383 -212559.2256 18238.4553 0.0000 0.0000 34574.7118 -155530.4413 299.8498 -190105.1531 -155430.8746 298.3797 -93.9968 -57.8161 559981.3992 2.6362 2.6457 LDB: ============= START OF LOAD BALANCING ============== 20538.6 LDB: ============== END OF LOAD BALANCING =============== 20538.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20538.6 LDB: ============= START OF LOAD BALANCING ============== 20538.9 LDB: Largest compute 5795 load 0.020766 is 17.4% of average load 0.119602 LDB: Average compute 0.001348 is 1.1% of average load 0.119602 LDB: TIME 20538.9 LOAD: AVG 0.119602 MAX 0.165632 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.57 MB LDB: TIME 20538.9 LOAD: AVG 0.119602 MAX 0.165632 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.641 MB LDB: TIME 20538.9 LOAD: AVG 0.119602 MAX 0.165632 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.641 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20538.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20538.9 PRESSURE: 7805000 -57.3776 123.055 96.6067 123.055 -18.0992 62.9946 96.6061 62.9946 164.421 GPRESSURE: 7805000 -22.2662 159.212 85.1568 60.3874 61.4188 65.3023 75.2464 51.3357 150.912 PRESSAVG: 7805000 -8.93027 20.5411 -24.2614 20.541 23.6348 -7.45741 -24.2614 -7.45745 -9.72167 GPRESSAVG: 7805000 -9.08154 20.0618 -24.7242 21.1551 23.6512 -7.75127 -24.768 -7.08239 -9.73238 TIMING: 7805000 CPU: 20537.3, 0.00259831/step Wall: 20537.3, 0.00259831/step, 1.58425 hours remaining, 207.316406 MB of memory in use. ENERGY: 7805000 607.4244 1750.9148 1705.1150 109.7927 -212362.9856 18354.7459 0.0000 0.0000 34655.2461 -155179.7465 300.5483 -189834.9927 -155083.0807 299.2723 29.6481 63.3547 562326.4842 1.6609 1.6124 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7805000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7805000 WRITING COORDINATES TO RESTART FILE AT STEP 7805000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7805000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7806000 -98.8145 -155.598 4.31233 -155.596 -261.028 -82.6731 4.31268 -82.6736 -16.4522 GPRESSURE: 7806000 -7.05516 -130.349 1.40863 -176.877 -230.025 -134.327 -22.5121 -56.3212 -34.5445 PRESSAVG: 7806000 -33.4348 3.14552 10.6444 3.14551 29.3057 4.07024 10.6445 4.07026 1.92026 GPRESSAVG: 7806000 -33.5502 3.43744 11.1169 2.70336 29.342 4.37203 10.7456 3.92199 2.13606 TIMING: 7806000 CPU: 20540, 0.00264848/step Wall: 20540, 0.00264848/step, 1.6141 hours remaining, 207.554688 MB of memory in use. ENERGY: 7806000 620.8684 1734.1689 1700.5253 111.9913 -212575.5479 18288.6217 0.0000 0.0000 34668.5550 -155450.8175 300.6637 -190119.3725 -155350.7216 299.6234 -125.4315 -90.5417 562276.9001 -0.7363 -0.6907 PRESSURE: 7807000 -206.649 -0.0743233 -7.98878 -0.0747962 335.093 -53.6572 -7.98864 -53.6575 10.9182 GPRESSURE: 7807000 -161.898 -42.9659 -96.9386 -26.9085 316.771 -73.4289 8.09421 -23.3172 82.7447 PRESSAVG: 7807000 24.861 -2.14427 24.4145 -2.14427 -34.0996 3.27111 24.4145 3.27113 -0.755108 GPRESSAVG: 7807000 24.4723 -2.40247 24.4735 -2.00604 -33.8577 2.81756 24.2429 3.50801 -0.938317 TIMING: 7807000 CPU: 20542.6, 0.0025896/step Wall: 20542.6, 0.0025896/step, 1.5775 hours remaining, 207.554688 MB of memory in use. ENERGY: 7807000 591.8390 1760.4119 1711.0734 116.5414 -212761.7772 18445.6611 0.0000 0.0000 34679.6011 -155456.6494 300.7595 -190136.2505 -155356.7654 298.5598 46.4542 79.2058 561798.1010 -3.3312 -3.4412 PRESSURE: 7808000 168.334 -15.752 -31.1302 -15.7517 9.11851 15.345 -31.1305 15.3449 -143.272 GPRESSURE: 7808000 141.53 -107.431 -21.1894 48.3404 90.5829 36.2704 -25.0818 3.26658 -108.918 PRESSAVG: 7808000 -5.92025 -6.65432 -25.8557 -6.65433 18.2947 -22.6147 -25.8556 -22.6147 2.63165 GPRESSAVG: 7808000 -5.86435 -6.52189 -25.9003 -7.02652 17.9446 -22.4744 -25.6609 -22.711 2.75533 TIMING: 7808000 CPU: 20545.1, 0.00257933/step Wall: 20545.1, 0.00257933/step, 1.57053 hours remaining, 207.554688 MB of memory in use. ENERGY: 7808000 629.3070 1752.2325 1738.0228 113.4553 -212373.7197 18355.3028 0.0000 0.0000 34228.5528 -155556.8465 296.8478 -189785.3993 -155468.3796 298.9733 11.3935 41.0649 562947.0218 5.0020 4.9452 LDB: ============= START OF LOAD BALANCING ============== 20549.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 20549.1 LDB: =============== DONE WITH MIGRATION ================ 20549.1 LDB: ============= START OF LOAD BALANCING ============== 20549.3 LDB: Largest compute 5795 load 0.021129 is 17.7% of average load 0.119589 LDB: Average compute 0.001348 is 1.1% of average load 0.119589 LDB: TIME 20549.3 LOAD: AVG 0.119589 MAX 0.165804 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.922 MB LDB: TIME 20549.3 LOAD: AVG 0.119589 MAX 0.165804 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.941 MB LDB: TIME 20549.3 LOAD: AVG 0.119589 MAX 0.165804 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.941 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20549.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20549.3 PRESSURE: 7809000 153.504 -79.6957 53.3981 -79.6956 183.926 24.5285 53.3974 24.529 -179.858 GPRESSURE: 7809000 159.781 -49.373 99.2238 -43.3815 220.905 -44.1237 51.5732 49.5879 -114.327 PRESSAVG: 7809000 5.38881 20.7188 -20.4906 20.7188 6.91952 -0.584811 -20.4906 -0.584843 0.172029 GPRESSAVG: 7809000 5.36998 21.0519 -20.6321 21.0795 6.91376 -0.495327 -19.86 -0.584627 -0.0397589 TIMING: 7809000 CPU: 20547.7, 0.00259724/step Wall: 20547.7, 0.00259724/step, 1.58071 hours remaining, 208.347656 MB of memory in use. ENERGY: 7809000 600.9220 1744.6505 1718.2580 108.9513 -212470.4259 18441.2535 0.0000 0.0000 34532.1149 -155324.2756 299.4804 -189856.3905 -155222.6853 299.1804 52.5237 88.7864 562277.1309 4.1601 4.0813 PRESSURE: 7810000 -139.547 71.6579 -63.9785 71.6591 12.4653 6.82306 -63.9776 6.82346 -200.03 GPRESSURE: 7810000 -134.225 35.3904 33.8386 55.6322 39.2997 47.3792 -50.6397 31.8427 -130.089 PRESSAVG: 7810000 -15.2155 25.5863 -30.0557 25.5863 22.8323 -21.8337 -30.0557 -21.8338 6.04002 GPRESSAVG: 7810000 -15.4491 25.2342 -29.6238 25.3518 22.8911 -21.6269 -30.6275 -21.9962 6.19148 TIMING: 7810000 CPU: 20550.3, 0.00257864/step Wall: 20550.3, 0.00257864/step, 1.56867 hours remaining, 208.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7810000 600.4204 1791.7770 1710.8819 100.3676 -212345.3153 18188.3443 0.0000 0.0000 34413.9824 -155539.5417 298.4559 -189953.5240 -155450.2973 299.1959 -109.0372 -75.0045 562754.6969 4.5523 4.5445 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7810000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7810000 WRITING COORDINATES TO RESTART FILE AT STEP 7810000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7810000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7811000 -226.924 -167.024 39.0102 -167.023 271.128 139.938 39.01 139.935 -111.56 GPRESSURE: 7811000 -158.138 -220.362 -43.2961 -200.272 286.864 83.4468 9.67037 79.3472 -87.8331 PRESSAVG: 7811000 -29.9502 16.4009 17.7889 16.4009 26.3751 -28.8145 17.7888 -28.8145 2.22389 GPRESSAVG: 7811000 -29.9273 16.3217 17.3169 16.3931 26.4407 -29.0642 18.6958 -28.5286 2.16216 TIMING: 7811000 CPU: 20553.1, 0.00278841/step Wall: 20553.1, 0.00278841/step, 1.69551 hours remaining, 208.585938 MB of memory in use. ENERGY: 7811000 615.6386 1824.0605 1708.4063 105.9079 -212586.4907 18238.7558 0.0000 0.0000 34471.1614 -155622.5602 298.9518 -190093.7216 -155532.3956 298.5784 -22.4520 13.6311 562097.7732 -0.4504 -0.4415 PRESSURE: 7812000 -173.411 74.3127 68.874 74.3129 111.807 31.753 68.8733 31.7528 -144.648 GPRESSURE: 7812000 -94.9645 2.17509 22.0508 135.478 102.25 124.123 165.389 98.569 -105.534 PRESSAVG: 7812000 -16.6261 -35.3632 -11.0227 -35.3633 30.1111 -31.2547 -11.0227 -31.2547 -6.67257 GPRESSAVG: 7812000 -16.8477 -34.9248 -10.7607 -35.4536 30.2789 -31.2687 -11.5695 -31.2068 -6.63789 TIMING: 7812000 CPU: 20555.7, 0.0025716/step Wall: 20555.7, 0.0025716/step, 1.56296 hours remaining, 208.585938 MB of memory in use. ENERGY: 7812000 616.6566 1721.6134 1698.2580 101.4071 -212850.7470 18483.5092 0.0000 0.0000 34497.6406 -155731.6622 299.1814 -190229.3029 -155636.7282 298.1229 -68.7506 -32.7494 561586.9562 2.2708 2.2645 LDB: ============= START OF LOAD BALANCING ============== 20559.6 LDB: ============== END OF LOAD BALANCING =============== 20559.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20559.6 LDB: ============= START OF LOAD BALANCING ============== 20559.9 LDB: Largest compute 5827 load 0.021886 is 18.3% of average load 0.119587 LDB: Average compute 0.001340 is 1.1% of average load 0.119587 LDB: TIME 20559.9 LOAD: AVG 0.119587 MAX 0.166026 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.332 MB LDB: TIME 20559.9 LOAD: AVG 0.119587 MAX 0.166026 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.406 MB LDB: TIME 20559.9 LOAD: AVG 0.119587 MAX 0.166026 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.406 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20559.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20559.9 PRESSURE: 7813000 89.4662 19.8203 -80.9258 19.8216 102.355 -31.7341 -80.9262 -31.7329 190.636 GPRESSURE: 7813000 126.346 -20.5804 -137.272 75.8877 119.201 -91.2939 -145.999 3.86421 232.206 PRESSAVG: 7813000 -20.8045 17.6471 7.22117 17.6471 -0.405562 10.6156 7.22119 10.6156 15.8096 GPRESSAVG: 7813000 -20.3684 17.8698 7.37447 17.744 -1.16622 10.8458 6.89443 9.99975 16.0131 TIMING: 7813000 CPU: 20558.3, 0.00259377/step Wall: 20558.3, 0.00259377/step, 1.57571 hours remaining, 208.328125 MB of memory in use. ENERGY: 7813000 589.2293 1801.1749 1721.9268 96.5952 -212693.8647 18520.7506 0.0000 0.0000 34326.2280 -155637.9599 297.6949 -189964.1880 -155549.0378 298.9652 127.4858 159.2511 561741.5806 -1.8002 -1.8405 PRESSURE: 7814000 20.2434 -73.1532 -13.0157 -73.1539 -33.698 40.83 -13.0155 40.8299 117.008 GPRESSURE: 7814000 19.2131 -34.3348 14.522 -13.1128 18.3815 123.44 39.8968 3.94345 155.741 PRESSAVG: 7814000 -35.1992 3.49254 9.33834 3.49252 14.8331 0.143669 9.33837 0.14368 40.5321 GPRESSAVG: 7814000 -35.5002 3.10351 9.03086 3.81253 14.9571 0.185761 9.8422 0.605446 40.4829 TIMING: 7814000 CPU: 20560.8, 0.00257796/step Wall: 20560.8, 0.00257796/step, 1.5654 hours remaining, 208.531250 MB of memory in use. ENERGY: 7814000 604.0503 1781.6643 1685.0118 104.8433 -212150.0334 18155.3926 0.0000 0.0000 34398.8475 -155420.2235 298.3246 -189819.0710 -155325.3230 298.6915 34.5178 64.4452 560496.6856 6.7220 6.6466 PRESSURE: 7815000 37.4254 98.1284 -55.254 98.1281 -29.8146 40.7059 -55.2546 40.7068 -198.886 GPRESSURE: 7815000 35.6233 88.2291 -8.31284 92.8772 -19.9325 37.0897 -66.5326 0.512935 -103.76 PRESSAVG: 7815000 -11.2171 -3.95631 -3.07881 -3.95633 1.98499 2.86012 -3.07881 2.8601 8.66078 GPRESSAVG: 7815000 -11.173 -3.70378 -3.04185 -4.42028 2.02799 2.93915 -3.09957 2.84876 8.36043 TIMING: 7815000 CPU: 20563.4, 0.00258359/step Wall: 20563.4, 0.00258359/step, 1.5681 hours remaining, 208.531250 MB of memory in use. ENERGY: 7815000 593.6701 1814.5956 1713.5666 105.9505 -212350.1834 18261.3200 0.0000 0.0000 34609.3300 -155251.7506 300.1501 -189861.0806 -155156.1053 298.8383 -63.7584 -29.3564 563149.3603 -0.1904 -0.2615 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7815000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7815000 WRITING COORDINATES TO RESTART FILE AT STEP 7815000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7815000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7816000 -156.635 42.7294 -38.3653 42.7301 -172.555 24.9648 -38.3659 24.9646 -314.416 GPRESSURE: 7816000 -112.544 51.7972 4.82287 50.5926 -135.738 -16.8483 -43.772 28.3854 -293.15 PRESSAVG: 7816000 -49.4838 9.02192 19.1558 9.02192 45.8252 22.3577 19.1558 22.3577 1.60274 GPRESSAVG: 7816000 -49.4684 8.98212 19.568 9.56889 46.1034 22.3753 19.6457 22.5001 1.57759 TIMING: 7816000 CPU: 20566, 0.00259564/step Wall: 20566, 0.00259564/step, 1.57469 hours remaining, 208.531250 MB of memory in use. ENERGY: 7816000 609.6689 1785.2829 1741.3840 103.9040 -212249.0008 17901.6894 0.0000 0.0000 34459.0733 -155647.9982 298.8470 -190107.0715 -155558.4090 298.3813 -214.5352 -180.4774 561429.2244 -0.6853 -0.5958 LDB: ============= START OF LOAD BALANCING ============== 20569.9 LDB: ============== END OF LOAD BALANCING =============== 20569.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20569.9 LDB: ============= START OF LOAD BALANCING ============== 20570.2 LDB: Largest compute 5827 load 0.020521 is 17.2% of average load 0.119490 LDB: Average compute 0.001346 is 1.1% of average load 0.119490 LDB: TIME 20570.2 LOAD: AVG 0.11949 MAX 0.169768 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.559 MB LDB: TIME 20570.2 LOAD: AVG 0.11949 MAX 0.169768 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.562 MB LDB: TIME 20570.2 LOAD: AVG 0.11949 MAX 0.169768 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.562 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20570.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20570.2 PRESSURE: 7817000 155.979 -86.6171 156.389 -86.6161 -61.5313 -19.9268 156.389 -19.9264 -79.8401 GPRESSURE: 7817000 186.255 -49.5696 129.797 -27.7279 -25.2255 -0.245931 144.409 -51.2096 -49.9781 PRESSAVG: 7817000 8.6093 -5.89374 -4.48108 -5.89374 -3.5638 -10.363 -4.4811 -10.363 -2.52394 GPRESSAVG: 7817000 8.63219 -5.71224 -4.26038 -6.08792 -3.43155 -9.82855 -4.46645 -10.8126 -2.60866 TIMING: 7817000 CPU: 20568.6, 0.00259569/step Wall: 20568.6, 0.00259569/step, 1.574 hours remaining, 208.847656 MB of memory in use. ENERGY: 7817000 586.2085 1755.0802 1708.0695 94.8617 -212325.5480 18329.4175 0.0000 0.0000 34689.2695 -155162.6411 300.8433 -189851.9106 -155067.9429 299.1460 4.8691 37.0170 561874.2833 0.8405 0.8640 PRESSURE: 7818000 236.715 -45.8578 -32.7497 -45.8582 79.5332 -58.7104 -32.7488 -58.71 -145.85 GPRESSURE: 7818000 265.066 -86.2039 -80.3383 24.3677 107.108 -53.3541 -30.0562 -11.2514 -98.3667 PRESSAVG: 7818000 11.6436 -3.11198 -21.9072 -3.11203 8.53832 52.0553 -21.9072 52.0553 -12.6534 GPRESSAVG: 7818000 11.6599 -3.41063 -21.6364 -3.10004 8.28103 51.6936 -22.2586 52.3752 -12.1862 TIMING: 7818000 CPU: 20571.2, 0.00257251/step Wall: 20571.2, 0.00257251/step, 1.55923 hours remaining, 208.878906 MB of memory in use. ENERGY: 7818000 559.6740 1788.2879 1713.1038 110.0777 -212226.9650 18407.4955 0.0000 0.0000 34395.3428 -155252.9833 298.2943 -189648.3261 -155151.5641 299.2239 56.7995 91.2688 562013.5131 2.5095 2.5849 PRESSURE: 7819000 -9.4811 -24.2823 212.401 -24.2822 -148.713 45.0241 212.401 45.0253 46.7734 GPRESSURE: 7819000 33.9539 -65.7674 119.932 -52.4957 -101.438 103.082 314.354 -0.75533 49.9167 PRESSAVG: 7819000 -15.5513 -0.0837624 1.03619 -0.0837493 -20.8931 2.27493 1.03615 2.27485 18.3047 GPRESSAVG: 7819000 -15.2621 -0.0529152 0.280734 -0.0710979 -20.9547 1.95248 1.62865 2.20627 18.3519 TIMING: 7819000 CPU: 20573.8, 0.00257531/step Wall: 20573.8, 0.00257531/step, 1.56021 hours remaining, 208.878906 MB of memory in use. ENERGY: 7819000 602.6060 1846.8135 1708.5614 102.7771 -212302.9603 18176.3778 0.0000 0.0000 34518.0412 -155347.7834 299.3584 -189865.8246 -155257.6336 299.3203 -37.1402 -5.8557 561502.7085 -6.0466 -5.9550 PRESSURE: 7820000 111.251 -252.015 -83.591 -252.014 -194.531 102.226 -83.5912 102.226 -155.056 GPRESSURE: 7820000 155.7 -199.319 -53.7303 -273.984 -143.205 17.5915 -121.324 108.691 -153.055 PRESSAVG: 7820000 27.0399 24.1234 -4.23977 24.1235 -24.3911 25.0015 -4.23978 25.0015 17.1135 GPRESSAVG: 7820000 26.9311 24.5763 -4.01132 23.6956 -24.165 25.2411 -4.20236 24.8993 16.9599 TIMING: 7820000 CPU: 20576.3, 0.00257366/step Wall: 20576.3, 0.00257366/step, 1.55849 hours remaining, 208.878906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7820000 618.0211 1786.8266 1735.2824 100.3745 -212358.4028 18139.1569 0.0000 0.0000 34340.1768 -155638.5646 297.8158 -189978.7414 -155543.3345 299.0833 -79.4454 -46.8532 560848.3341 6.5874 6.5754 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7820000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7820000 WRITING COORDINATES TO RESTART FILE AT STEP 7820000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7820000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 20580.4 LDB: ============== END OF LOAD BALANCING =============== 20580.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20580.4 LDB: ============= START OF LOAD BALANCING ============== 20580.6 LDB: Largest compute 5827 load 0.020956 is 17.5% of average load 0.119560 LDB: Average compute 0.001344 is 1.1% of average load 0.119560 LDB: TIME 20580.6 LOAD: AVG 0.11956 MAX 0.168497 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.406 MB LDB: TIME 20580.6 LOAD: AVG 0.11956 MAX 0.168497 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.426 MB LDB: TIME 20580.6 LOAD: AVG 0.11956 MAX 0.168497 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.426 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20580.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20580.6 PRESSURE: 7821000 -298.72 -132.26 122.199 -132.262 -357.929 65.4481 122.199 65.4489 -174.683 GPRESSURE: 7821000 -295.145 -94.1187 75.5624 -98.4594 -355.384 22.8445 127.647 100.64 -87.3318 PRESSAVG: 7821000 36.5691 -26.2093 -25.1054 -26.2093 -23.3322 10.4776 -25.1055 10.4776 7.35982 GPRESSAVG: 7821000 36.4913 -26.3311 -25.2953 -25.7297 -23.3423 10.3997 -25.077 10.3974 7.39534 TIMING: 7821000 CPU: 20579, 0.00269237/step Wall: 20579, 0.00269237/step, 1.62963 hours remaining, 208.582031 MB of memory in use. ENERGY: 7821000 598.5531 1764.3847 1716.0057 106.7705 -212272.2554 17985.1759 0.0000 0.0000 34346.6881 -155754.6773 297.8723 -190101.3655 -155653.9561 298.6644 -277.1107 -245.9535 562225.9502 6.8656 6.8481 PRESSURE: 7822000 -380.492 29.1395 -146.004 29.14 80.1648 70.6186 -146.006 70.6187 -52.0543 GPRESSURE: 7822000 -369.481 67.4721 -96.8332 23.5192 152.226 70.9521 -180.317 73.5404 -36.2017 PRESSAVG: 7822000 58.6747 -1.97661 -24.2829 -1.97664 -36.4552 9.04204 -24.2829 9.04204 -5.44142 GPRESSAVG: 7822000 58.6167 -1.95368 -24.0223 -1.99808 -36.2927 9.40507 -24.2669 9.06293 -5.67729 TIMING: 7822000 CPU: 20581.6, 0.00257479/step Wall: 20581.6, 0.00257479/step, 1.55775 hours remaining, 209.007812 MB of memory in use. ENERGY: 7822000 610.8995 1850.5327 1741.2164 103.9181 -212545.7651 18192.9146 0.0000 0.0000 34273.5209 -155772.7629 297.2377 -190046.2839 -155680.4991 297.6730 -117.4606 -84.4855 561752.6600 5.5927 5.5489 PRESSURE: 7823000 -98.9024 -102.318 200.038 -102.319 161.95 -57.4383 200.038 -57.4352 -115.279 GPRESSURE: 7823000 -37.27 -115.799 143.355 -90.0801 193.622 -63.6876 185.117 -43.0536 -109.519 PRESSAVG: 7823000 -19.2128 7.588 2.34624 7.588 10.8452 -5.98818 2.3462 -5.98816 9.14358 GPRESSAVG: 7823000 -19.1692 7.24523 2.06573 7.33331 10.853 -6.12527 2.32855 -6.07777 9.21684 TIMING: 7823000 CPU: 20584.2, 0.00257684/step Wall: 20584.2, 0.00257684/step, 1.55827 hours remaining, 209.007812 MB of memory in use. ENERGY: 7823000 618.8851 1821.2161 1706.5710 110.5208 -212910.7582 18494.3247 0.0000 0.0000 34423.7149 -155735.5257 298.5403 -190159.2405 -155644.5658 297.6411 -17.4106 15.6112 561589.0776 0.2587 0.3002 PRESSURE: 7824000 324.017 -35.2831 -185.027 -35.2827 -141.632 136.878 -185.028 136.876 128.543 GPRESSURE: 7824000 318.455 4.1547 -140.205 -112.152 -45.0843 110.648 -175.394 201.671 136.828 PRESSAVG: 7824000 -12.167 -19.0714 24.7217 -19.0714 12.1361 4.80049 24.7217 4.80048 -3.6439 GPRESSAVG: 7824000 -12.0562 -18.6645 24.8857 -19.6113 11.8228 4.86347 24.691 4.47002 -3.56151 TIMING: 7824000 CPU: 20586.8, 0.00257386/step Wall: 20586.8, 0.00257386/step, 1.55575 hours remaining, 209.007812 MB of memory in use. ENERGY: 7824000 539.9245 1805.2809 1688.8685 99.0636 -212764.2987 18478.0453 0.0000 0.0000 34217.6241 -155935.4917 296.7530 -190153.1158 -155837.8075 297.5745 103.6426 136.7330 560707.7379 -1.2249 -1.2650 LDB: ============= START OF LOAD BALANCING ============== 20590.7 LDB: ============== END OF LOAD BALANCING =============== 20590.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20590.7 LDB: ============= START OF LOAD BALANCING ============== 20590.9 LDB: Largest compute 5786 load 0.020036 is 16.8% of average load 0.119579 LDB: Average compute 0.001350 is 1.1% of average load 0.119579 LDB: TIME 20590.9 LOAD: AVG 0.119579 MAX 0.165844 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.816 MB LDB: TIME 20590.9 LOAD: AVG 0.119579 MAX 0.165844 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.82 MB LDB: TIME 20590.9 LOAD: AVG 0.119579 MAX 0.165844 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.82 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20590.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20590.9 PRESSURE: 7825000 83.2283 115.856 149.377 115.855 -121.294 -81.7569 149.376 -81.7564 -16.8206 GPRESSURE: 7825000 124.08 160.242 81.2543 84.8098 -99.6988 -97.29 161.195 -87.6054 18.2376 PRESSAVG: 7825000 -1.60937 -5.65928 8.58708 -5.65927 -30.8688 7.71404 8.58705 7.71402 42.3534 GPRESSAVG: 7825000 -1.50532 -6.26402 8.50784 -5.18556 -31.0642 7.48552 8.82718 7.92464 42.0989 TIMING: 7825000 CPU: 20589.3, 0.00258961/step Wall: 20589.3, 0.00258961/step, 1.56456 hours remaining, 208.257812 MB of memory in use. ENERGY: 7825000 607.7537 1724.0816 1695.5703 93.0378 -212502.2004 18278.7487 0.0000 0.0000 34332.5239 -155770.4844 297.7495 -190103.0083 -155677.0376 297.0079 -18.2955 14.2062 560262.4180 3.2917 3.1765 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7825000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7825000 WRITING COORDINATES TO RESTART FILE AT STEP 7825000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7825000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7826000 -22.1123 -120.55 -126.409 -120.551 61.4736 -44.5978 -126.408 -44.5974 -8.04764 GPRESSURE: 7826000 27.3652 -52.3965 -59.3912 -195.713 123.614 -46.8871 -96.1658 -1.0428 -14.4193 PRESSAVG: 7826000 45.4227 -12.1899 7.51568 -12.1899 -13.6993 7.61339 7.5157 7.61339 -30.7703 GPRESSAVG: 7826000 45.2913 -11.6054 7.63019 -12.2165 -13.5179 7.788 7.38416 7.56056 -30.7789 TIMING: 7826000 CPU: 20591.9, 0.00258876/step Wall: 20591.9, 0.00258876/step, 1.56332 hours remaining, 208.382812 MB of memory in use. ENERGY: 7826000 562.0516 1761.9671 1702.1158 99.6589 -212788.8047 18530.7909 0.0000 0.0000 34643.5390 -155488.6814 300.4467 -190132.2203 -155394.3447 298.5300 10.4379 45.5200 562358.9205 0.3177 0.3315 PRESSURE: 7827000 37.7798 -4.92989 141.876 -4.92901 165.096 30.4273 141.875 30.4284 -116.774 GPRESSURE: 7827000 62.2063 -50.8406 116.761 29.1122 141.431 -37.3208 143.397 168.458 -9.23721 PRESSAVG: 7827000 24.2289 -24.3527 -11.4411 -24.3527 -16.9891 5.59685 -11.4411 5.59686 0.808491 GPRESSAVG: 7827000 24.3206 -24.9288 -11.5485 -24.3562 -17.0087 5.17238 -11.9256 6.0035 0.833109 TIMING: 7827000 CPU: 20594.5, 0.00257153/step Wall: 20594.5, 0.00257153/step, 1.5522 hours remaining, 208.382812 MB of memory in use. ENERGY: 7827000 636.7614 1791.4469 1732.5059 101.3028 -212537.7288 18386.6070 0.0000 0.0000 34461.4250 -155427.6798 298.8673 -189889.1048 -155333.8028 299.2437 28.7008 64.8002 562106.0196 2.6828 2.7150 PRESSURE: 7828000 -171.478 6.19751 -47.1061 6.19764 107.94 32.9734 -47.1069 32.9747 -135.868 GPRESSURE: 7828000 -114.913 32.7475 -152.407 36.5201 139.992 -12.41 -1.42278 75.7761 -129.624 PRESSAVG: 7828000 2.92933 -3.64858 5.28947 -3.64855 22.8973 6.04882 5.28951 6.04882 -29.4333 GPRESSAVG: 7828000 3.13498 -3.482 5.20884 -3.40262 22.7947 5.92261 5.29672 6.08082 -29.5425 TIMING: 7828000 CPU: 20597.1, 0.00256899/step Wall: 20597.1, 0.00256899/step, 1.54996 hours remaining, 208.382812 MB of memory in use. ENERGY: 7828000 607.7068 1781.5832 1731.6966 102.9963 -212258.7502 18177.9123 0.0000 0.0000 34326.2847 -155530.5703 297.6953 -189856.8550 -155433.3597 298.5743 -66.4688 -34.8485 561527.1130 -1.2022 -1.2043 LDB: ============= START OF LOAD BALANCING ============== 20601 LDB: ============== END OF LOAD BALANCING =============== 20601 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20601 LDB: ============= START OF LOAD BALANCING ============== 20601.3 LDB: Largest compute 5838 load 0.020556 is 17.2% of average load 0.119569 LDB: Average compute 0.001349 is 1.1% of average load 0.119569 LDB: TIME 20601.3 LOAD: AVG 0.119569 MAX 0.16527 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.305 MB LDB: TIME 20601.3 LOAD: AVG 0.119569 MAX 0.16527 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.328 MB LDB: TIME 20601.3 LOAD: AVG 0.119569 MAX 0.16527 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.328 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20601.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20601.3 PRESSURE: 7829000 64.977 39.1878 -81.9816 39.1871 60.6867 -72.3249 -81.981 -72.3259 16.5594 GPRESSURE: 7829000 98.0313 31.1043 -109.065 63.6168 56.4609 -53.3029 -48.264 9.26954 93.9351 PRESSAVG: 7829000 3.4355 -12.8534 -19.7986 -12.8534 22.5763 17.3085 -19.7986 17.3085 -10.445 GPRESSAVG: 7829000 3.31185 -12.7156 -19.9523 -12.8654 22.5452 17.6098 -19.8729 16.7539 -10.1811 TIMING: 7829000 CPU: 20599.7, 0.00258693/step Wall: 20599.7, 0.00258693/step, 1.56006 hours remaining, 208.585938 MB of memory in use. ENERGY: 7829000 573.9353 1794.5029 1696.5226 99.6627 -212707.3986 18390.7106 0.0000 0.0000 34468.3607 -155683.7038 298.9275 -190152.0646 -155588.9407 298.1601 47.4077 82.8091 561861.1866 5.1889 5.2253 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7830000 WRITING COORDINATES TO RESTART FILE AT STEP 7830000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7830000 -86.022 -93.0775 -37.2714 -93.0784 48.22 -30.5828 -37.2712 -30.5815 212.722 GPRESSURE: 7830000 3.70502 -58.0634 10.6703 -85.7893 94.8466 -46.2882 -13.4874 17.3352 175.687 PRESSAVG: 7830000 -41.8579 19.0536 -7.38033 19.0536 -3.43487 -11.2147 -7.38034 -11.2147 34.9314 GPRESSAVG: 7830000 -41.8296 18.8359 -6.74107 18.8774 -3.27155 -11.0489 -7.41662 -11.048 34.9002 TIMING: 7830000 CPU: 20602.3, 0.00259237/step Wall: 20602.3, 0.00259237/step, 1.56262 hours remaining, 208.953125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7830000 594.3161 1781.2706 1729.6501 102.4535 -212752.9924 18492.3971 0.0000 0.0000 34600.7155 -155452.1895 300.0753 -190052.9050 -155358.4852 298.3306 58.3066 91.4127 562835.7978 -3.4538 -3.4003 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7830000 WRITING VELOCITIES TO RESTART FILE AT STEP 7830000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7831000 -153.59 -43.3712 176.562 -43.3703 64.1047 -11.4212 176.561 -11.4217 -128.686 GPRESSURE: 7831000 -59.7184 -105.231 204.669 72.7493 57.3762 12.6671 138.005 -41.4993 -115.646 PRESSAVG: 7831000 -38.7547 10.7683 -11.6522 10.7682 61.0156 12.5759 -11.6522 12.5759 -16.9206 GPRESSAVG: 7831000 -39.0073 10.6002 -11.6564 10.9283 61.001 12.2373 -11.5731 12.9364 -16.868 TIMING: 7831000 CPU: 20604.8, 0.00257997/step Wall: 20604.8, 0.00257997/step, 1.55443 hours remaining, 209.093750 MB of memory in use. ENERGY: 7831000 566.2708 1763.5737 1721.5830 103.4019 -212739.9298 18346.8516 0.0000 0.0000 34498.8048 -155739.4440 299.1915 -190238.2488 -155643.3974 298.7845 -72.7237 -39.3294 562254.5966 1.7801 1.7086 PRESSURE: 7832000 -145.036 122.073 72.271 122.072 154.983 31.2091 72.2696 31.2091 -17.2165 GPRESSURE: 7832000 -122.974 127.244 94.8039 133.972 178.765 -6.7108 46.139 34.9599 33.9767 PRESSAVG: 7832000 31.2133 9.34734 15.5389 9.34734 -3.11896 0.163002 15.5389 0.163035 -36.0377 GPRESSAVG: 7832000 31.4795 9.52999 15.265 8.72685 -3.4568 0.0983791 15.427 -0.11117 -35.9586 TIMING: 7832000 CPU: 20607.4, 0.00256872/step Wall: 20607.4, 0.00256872/step, 1.54694 hours remaining, 209.093750 MB of memory in use. ENERGY: 7832000 637.2632 1796.0015 1719.4038 116.9394 -212556.1462 18511.6071 0.0000 0.0000 34434.0879 -155340.8433 298.6303 -189774.9312 -155246.9592 298.7175 -2.4233 29.9225 563873.1568 -2.6478 -2.6453 LDB: ============= START OF LOAD BALANCING ============== 20611.3 LDB: ============== END OF LOAD BALANCING =============== 20611.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20611.3 LDB: ============= START OF LOAD BALANCING ============== 20611.6 LDB: Largest compute 5786 load 0.019677 is 16.5% of average load 0.119570 LDB: Average compute 0.001348 is 1.1% of average load 0.119570 LDB: TIME 20611.6 LOAD: AVG 0.11957 MAX 0.165214 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.398 MB LDB: TIME 20611.6 LOAD: AVG 0.11957 MAX 0.165214 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.625 MB LDB: TIME 20611.6 LOAD: AVG 0.11957 MAX 0.165214 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.625 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20611.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20611.6 PRESSURE: 7833000 -200.254 86.988 111.065 86.9872 -174.591 -138.727 111.065 -138.727 -72.3727 GPRESSURE: 7833000 -132.414 140.647 147.654 46.4865 -165.661 -95.8433 43.1133 -140.572 -56.4148 PRESSAVG: 7833000 -11.5413 21.2736 12.0905 21.2736 40.8403 9.7383 12.0905 9.73832 -44.6262 GPRESSAVG: 7833000 -11.5555 21.1151 12.2327 21.2568 40.9499 9.59404 12.147 9.49804 -44.6755 TIMING: 7833000 CPU: 20610, 0.00258596/step Wall: 20610, 0.00258596/step, 1.5566 hours remaining, 208.640625 MB of memory in use. ENERGY: 7833000 600.3500 1847.9024 1714.5295 106.8478 -212159.6691 18192.6359 0.0000 0.0000 34412.1553 -155285.2484 298.4401 -189697.4037 -155187.3670 299.2911 -149.0724 -118.1631 563753.3495 -5.1091 -5.0937 PRESSURE: 7834000 -194.372 51.6735 26.5657 51.6732 -311.84 -50.1295 26.5659 -50.1289 -391.933 GPRESSURE: 7834000 -151.875 -18.8331 -59.6911 149.977 -320.14 -48.6538 95.3329 84.5068 -329.629 PRESSAVG: 7834000 -5.65637 -19.1306 10.0314 -19.1306 35.5661 25.6759 10.0314 25.676 -13.9511 GPRESSAVG: 7834000 -5.89287 -19.1877 9.85281 -19.1283 35.7766 25.5922 10.3222 26.0271 -13.8844 TIMING: 7834000 CPU: 20612.6, 0.00257101/step Wall: 20612.6, 0.00257101/step, 1.54689 hours remaining, 209.003906 MB of memory in use. ENERGY: 7834000 626.0269 1803.1423 1696.3635 100.0132 -211987.0186 17828.6295 0.0000 0.0000 34382.0380 -155550.8051 298.1789 -189932.8432 -155462.0959 299.4774 -299.3815 -267.2144 562685.7278 5.3196 5.3331 PRESSURE: 7835000 94.0947 8.35268 23.5606 8.35306 92.3074 127.761 23.5605 127.761 30.9374 GPRESSURE: 7835000 166.624 24.3163 44.1058 -55.499 99.2161 152.235 -35.1618 78.2109 48.4955 PRESSAVG: 7835000 -5.01245 -5.31956 -23.2408 -5.31956 32.0205 -26.2259 -23.2408 -26.2259 -28.8524 GPRESSAVG: 7835000 -4.95844 -5.54302 -22.8788 -5.00464 31.7019 -25.7035 -23.4729 -26.5037 -28.555 TIMING: 7835000 CPU: 20615.1, 0.00257088/step Wall: 20615.1, 0.00257088/step, 1.5461 hours remaining, 209.003906 MB of memory in use. ENERGY: 7835000 624.4098 1804.3899 1706.1042 112.5155 -212708.9303 18435.1067 0.0000 0.0000 34452.9034 -155573.5009 298.7934 -190026.4044 -155484.3972 298.8617 72.4465 104.7786 562561.2881 -0.6148 -0.6038 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7835000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7835000 WRITING COORDINATES TO RESTART FILE AT STEP 7835000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7835000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7836000 -13.2477 4.19805 -15.3103 4.19808 38.6826 141.092 -15.3101 141.093 113.313 GPRESSURE: 7836000 51.1589 63.9362 -13.1721 -42.8215 -23.1403 122.024 85.0682 175.004 201.854 PRESSAVG: 7836000 3.11461 26.2387 2.38228 26.2386 14.3959 -0.515492 2.38229 -0.515459 -28.6065 GPRESSAVG: 7836000 3.10679 26.5875 2.04084 26.2468 14.4922 -0.982132 2.90886 -0.481831 -28.7202 TIMING: 7836000 CPU: 20617.8, 0.00264495/step Wall: 20617.8, 0.00264495/step, 1.58991 hours remaining, 209.003906 MB of memory in use. ENERGY: 7836000 648.5053 1742.2616 1706.6181 96.0288 -212379.8839 18406.6889 0.0000 0.0000 34424.8049 -155354.9763 298.5498 -189779.7813 -155264.9277 299.0025 46.2494 76.6242 560420.4737 -3.6987 -3.7071 LDB: ============= START OF LOAD BALANCING ============== 20621.7 LDB: ============== END OF LOAD BALANCING =============== 20621.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20621.7 LDB: ============= START OF LOAD BALANCING ============== 20622 LDB: Largest compute 5838 load 0.020308 is 17.0% of average load 0.119574 LDB: Average compute 0.001347 is 1.1% of average load 0.119574 LDB: TIME 20622 LOAD: AVG 0.119574 MAX 0.165162 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.613 MB LDB: TIME 20622 LOAD: AVG 0.119574 MAX 0.165162 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.633 MB LDB: TIME 20622 LOAD: AVG 0.119574 MAX 0.165162 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.633 MB LDB: ============== END OF LOAD BALANCING =============== 20622 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20622 PRESSURE: 7837000 -188.861 -101.938 97.8798 -101.938 -219.369 68.9775 97.8797 68.9769 -210.896 GPRESSURE: 7837000 -204.065 -76.6863 52.3697 -51.7357 -198.189 105.817 85.9764 -14.9838 -117.928 PRESSAVG: 7837000 -10.2317 8.98014 29.9949 8.98015 6.73567 0.362907 29.9949 0.362896 -0.348671 GPRESSAVG: 7837000 -10.087 8.91156 29.7307 8.80404 6.61897 0.478994 30.091 0.110083 -0.489684 TIMING: 7837000 CPU: 20620.4, 0.00258792/step Wall: 20620.4, 0.00258792/step, 1.55491 hours remaining, 207.632812 MB of memory in use. ENERGY: 7837000 640.1823 1822.4846 1704.8375 106.5787 -211901.3594 17945.1359 0.0000 0.0000 34540.5252 -155141.6152 299.5533 -189682.1404 -155052.2409 299.5491 -206.3755 -173.3940 561138.4657 -1.2816 -1.3192 PRESSURE: 7838000 135.743 4.1633 27.7457 4.16271 -176.619 -76.5913 27.746 -76.5897 48.0715 GPRESSURE: 7838000 153.751 -24.5153 -48.5193 -14.2915 -149.641 -16.3209 12.351 -111.578 104.095 PRESSAVG: 7838000 -4.30644 -14.136 1.55183 -14.136 -8.12356 11.6015 1.55188 11.6015 8.28186 GPRESSAVG: 7838000 -4.52807 -13.9283 1.68939 -14.2431 -8.05696 11.5859 1.15341 11.2964 8.23435 TIMING: 7838000 CPU: 20622.9, 0.00256795/step Wall: 20622.9, 0.00256795/step, 1.5422 hours remaining, 207.906250 MB of memory in use. ENERGY: 7838000 592.0886 1777.3121 1721.9777 96.1399 -212387.2483 18437.2823 0.0000 0.0000 34585.3323 -155177.1155 299.9419 -189762.4478 -155082.0912 300.2390 2.3984 36.0684 561832.5934 -1.3827 -1.4502 PRESSURE: 7839000 50.9584 87.6491 27.1075 87.6476 160.871 -41.4728 27.1071 -41.4731 -68.314 GPRESSURE: 7839000 82.2924 77.5584 -80.0627 83.7581 206.872 -105.511 81.5255 17.343 -44.7666 PRESSAVG: 7839000 -25.4262 18.481 18.0207 18.481 38.8588 7.07195 18.0207 7.07198 -23.8806 GPRESSAVG: 7839000 -25.1746 18.1007 18.1063 18.7735 38.4873 6.74236 18.3488 7.23949 -23.7499 TIMING: 7839000 CPU: 20625.5, 0.00257947/step Wall: 20625.5, 0.00257947/step, 1.5484 hours remaining, 207.906250 MB of memory in use. ENERGY: 7839000 614.4304 1747.2944 1732.2143 99.3896 -212661.4648 18505.6976 0.0000 0.0000 34461.1969 -155501.2416 298.8654 -189962.4386 -155408.0350 299.5342 47.8384 81.4659 562808.0758 -3.4827 -3.4791 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7840000 WRITING COORDINATES TO RESTART FILE AT STEP 7840000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7840000 -174.359 8.06478 -94.3498 8.06485 -35.5968 65.3506 -94.3505 65.35 17.8251 GPRESSURE: 7840000 -167.22 -12.0627 -150.233 49.6366 -5.48451 102.554 5.17065 -5.726 80.8059 PRESSAVG: 7840000 -1.27626 10.1124 -3.5532 10.1124 -0.942614 -4.57178 -3.55319 -4.57176 -3.66475 GPRESSAVG: 7840000 -1.12174 10.6207 -3.86021 10.2618 -1.06357 -3.93279 -3.83417 -4.79937 -3.8892 TIMING: 7840000 CPU: 20628.2, 0.00264667/step Wall: 20628.2, 0.00264667/step, 1.588 hours remaining, 207.906250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7840000 588.0183 1754.8725 1687.0438 104.1519 -212211.8424 18029.0289 0.0000 0.0000 34373.4823 -155675.2446 298.1047 -190048.7270 -155584.7018 298.8103 -64.0435 -30.6330 561508.3809 -1.9612 -2.0248 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7840000 WRITING VELOCITIES TO RESTART FILE AT STEP 7840000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 20632.1 LDB: ============== END OF LOAD BALANCING =============== 20632.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20632.1 LDB: ============= START OF LOAD BALANCING ============== 20632.3 LDB: Largest compute 5827 load 0.019721 is 16.5% of average load 0.119537 LDB: Average compute 0.001345 is 1.1% of average load 0.119537 LDB: TIME 20632.4 LOAD: AVG 0.119537 MAX 0.166204 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.199 MB LDB: TIME 20632.4 LOAD: AVG 0.119537 MAX 0.166204 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.27 MB LDB: TIME 20632.4 LOAD: AVG 0.119537 MAX 0.166204 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.27 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20632.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20632.4 PRESSURE: 7841000 -174.291 -44.0072 -148.801 -44.007 -39.2496 5.39606 -148.8 5.3956 101.885 GPRESSURE: 7841000 -117.939 -32.6597 -92.2407 -119.793 4.85897 16.6636 -155.729 -37.7691 91.9639 PRESSAVG: 7841000 55.7909 -15.3375 -12.8084 -15.3375 -22.87 -22.7329 -12.8084 -22.733 -6.10558 GPRESSAVG: 7841000 55.6802 -15.1476 -12.6812 -15.5488 -22.8153 -23.1302 -12.6788 -22.6756 -6.01333 TIMING: 7841000 CPU: 20630.7, 0.00259355/step Wall: 20630.7, 0.00259355/step, 1.55541 hours remaining, 209.023438 MB of memory in use. ENERGY: 7841000 590.5004 1779.9903 1692.2541 94.1783 -212637.5002 18535.1948 0.0000 0.0000 34512.4412 -155432.9410 299.3098 -189945.3822 -155337.6278 298.5574 -37.2186 -7.0388 561663.2461 8.9385 8.9505 PRESSURE: 7842000 65.8681 15.882 32.4971 15.8819 -337.7 -51.3102 32.4971 -51.309 -216.29 GPRESSURE: 7842000 95.6803 33.6136 -5.13952 -13.1977 -310.935 18.6069 10.6153 -34.5501 -183.698 PRESSAVG: 7842000 16.4464 -12.1291 -26.4371 -12.129 -8.23438 4.31707 -26.4371 4.31705 -2.07552 GPRESSAVG: 7842000 16.5389 -12.4936 -26.022 -11.8488 -8.13357 4.45497 -26.7854 4.60816 -2.31481 TIMING: 7842000 CPU: 20633.3, 0.0025681/step Wall: 20633.3, 0.0025681/step, 1.53943 hours remaining, 209.277344 MB of memory in use. ENERGY: 7842000 590.1063 1761.1360 1716.0041 95.6451 -212234.3177 18007.2636 0.0000 0.0000 34307.8524 -155756.3101 297.5355 -190064.1625 -155661.7188 298.6219 -162.7073 -132.9841 562624.2903 2.0455 2.0302 PRESSURE: 7843000 -92.757 -20.1469 -72.0223 -20.1464 -376.227 -58.6104 -72.0221 -58.6103 -405.45 GPRESSURE: 7843000 -30.9052 -29.2294 14.6319 -10.8889 -319.85 -56.7514 -94.9124 -156.131 -419.614 PRESSAVG: 7843000 21.9785 -3.77029 2.07244 -3.77027 14.5344 9.38248 2.07243 9.38249 -40.8858 GPRESSAVG: 7843000 21.7975 -3.69922 1.96596 -3.96259 14.3402 8.94152 2.29843 9.68531 -40.6106 TIMING: 7843000 CPU: 20635.9, 0.00258685/step Wall: 20635.9, 0.00258685/step, 1.54995 hours remaining, 209.277344 MB of memory in use. ENERGY: 7843000 621.0114 1794.3313 1721.9559 94.6864 -212139.4106 17810.4954 0.0000 0.0000 34411.0848 -155685.8454 298.4308 -190096.9302 -155590.3781 297.6545 -291.4777 -256.7898 560909.1006 -1.4576 -1.4910 PRESSURE: 7844000 194.653 -83.0809 78.1039 -83.0806 18.2158 10.9155 78.1019 10.9156 45.013 GPRESSURE: 7844000 239.817 -15.6424 4.5385 -130.576 83.352 70.5638 116.485 -41.5572 24.8849 PRESSAVG: 7844000 18.501 25.1836 37.9478 25.1836 -7.6323 -9.74093 37.9478 -9.74093 -14.6231 GPRESSAVG: 7844000 18.3493 25.2616 37.6379 24.6695 -7.23167 -9.18173 37.7956 -10.3363 -14.878 TIMING: 7844000 CPU: 20638.5, 0.00257055/step Wall: 20638.5, 0.00257055/step, 1.53947 hours remaining, 209.277344 MB of memory in use. ENERGY: 7844000 603.0481 1798.4462 1716.4813 113.4853 -212173.3966 18233.3447 0.0000 0.0000 34425.7886 -155282.8025 298.5583 -189708.5911 -155191.6207 299.3404 85.9606 116.0181 561876.7113 -1.2515 -1.2534 LDB: ============= START OF LOAD BALANCING ============== 20642.4 LDB: ============== END OF LOAD BALANCING =============== 20642.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20642.4 LDB: ============= START OF LOAD BALANCING ============== 20642.7 LDB: Largest compute 5838 load 0.020643 is 17.3% of average load 0.119570 LDB: Average compute 0.001348 is 1.1% of average load 0.119570 LDB: TIME 20642.7 LOAD: AVG 0.11957 MAX 0.166295 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.016 MB LDB: TIME 20642.7 LOAD: AVG 0.11957 MAX 0.166295 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.223 MB LDB: TIME 20642.7 LOAD: AVG 0.11957 MAX 0.166295 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.223 MB LDB: ============== END OF LOAD BALANCING =============== 20642.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20642.7 PRESSURE: 7845000 -188.684 0.977765 -36.5156 0.976964 -60.7419 -86.0035 -36.5155 -86.0032 112.192 GPRESSURE: 7845000 -150.198 -73.9054 -36.6489 22.5116 -42.8573 -73.3529 10.3879 -80.4403 152.212 PRESSAVG: 7845000 -9.52986 14.3349 -9.07856 14.3349 11.0509 5.78948 -9.07853 5.78952 -7.8131 GPRESSAVG: 7845000 -9.80369 13.9535 -8.41944 15.4102 11.0424 5.84402 -9.11041 5.71495 -7.63258 TIMING: 7845000 CPU: 20641.1, 0.0025788/step Wall: 20641.1, 0.0025788/step, 1.5437 hours remaining, 208.714844 MB of memory in use. ENERGY: 7845000 564.1577 1766.7056 1717.1587 110.3851 -212257.0209 18130.9178 0.0000 0.0000 34415.9250 -155551.7708 298.4727 -189967.6958 -155455.0942 299.1237 -45.7448 -13.6144 561226.6081 -2.0974 -2.1313 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7845000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7845000 WRITING COORDINATES TO RESTART FILE AT STEP 7845000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7845000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7846000 -149.564 64.7803 -34.8182 64.78 -65.5661 78.0219 -34.8188 78.0214 130.559 GPRESSURE: 7846000 -100.744 57.6728 -118.484 29.7884 -37.7524 -21.3612 -7.05979 79.8492 152.06 PRESSAVG: 7846000 -35.8354 32.3516 8.3952 32.3516 26.5105 1.22275 8.39517 1.22274 6.38337 GPRESSAVG: 7846000 -35.46 32.7028 7.99577 32.0504 26.4553 1.57093 8.20542 1.14999 6.13749 TIMING: 7846000 CPU: 20643.6, 0.00258814/step Wall: 20643.6, 0.00258814/step, 1.54857 hours remaining, 208.917969 MB of memory in use. ENERGY: 7846000 576.1826 1798.9997 1724.5697 97.8757 -212627.1818 18154.9536 0.0000 0.0000 34416.6517 -155857.9488 298.4791 -190274.6005 -155760.3840 298.8084 -28.1902 4.5212 561077.1764 -0.9805 -0.9558 PRESSURE: 7847000 -41.4281 -0.598222 86.2037 -0.597303 -143.072 164.377 86.2046 164.377 97.2233 GPRESSURE: 7847000 -11.9626 11.187 -43.3685 -35.4677 -103.347 237.167 151.241 170.861 129.114 PRESSAVG: 7847000 -2.87682 19.059 -3.07856 19.059 13.4044 -2.22992 -3.07856 -2.22993 -10.4139 GPRESSAVG: 7847000 -2.97387 19.143 -3.45812 19.042 13.5898 -2.18564 -2.54429 -1.89793 -10.4177 TIMING: 7847000 CPU: 20646.2, 0.00257408/step Wall: 20646.2, 0.00257408/step, 1.53944 hours remaining, 209.152344 MB of memory in use. ENERGY: 7847000 601.0351 1786.0758 1746.1952 97.1564 -212687.6166 18310.1121 0.0000 0.0000 34647.1698 -155499.8722 300.4782 -190147.0421 -155408.3954 298.4491 -29.0924 4.6016 561364.9302 0.0379 0.0661 PRESSURE: 7848000 -38.5646 -64.1676 99.9257 -64.167 8.72728 -58.5149 99.9259 -58.5158 78.135 GPRESSURE: 7848000 -37.0036 -130.329 105.002 -58.157 91.9951 -120.993 108.671 -104.541 104.817 PRESSAVG: 7848000 -8.00918 9.56678 4.91762 9.56678 43.5703 -4.7647 4.91764 -4.76466 -29.8592 GPRESSAVG: 7848000 -8.10348 9.16664 5.33157 9.80338 43.6337 -4.96527 4.82934 -4.89631 -29.6799 TIMING: 7848000 CPU: 20648.8, 0.00256876/step Wall: 20648.8, 0.00256876/step, 1.53555 hours remaining, 209.152344 MB of memory in use. ENERGY: 7848000 605.4589 1774.9323 1727.2801 100.6398 -212088.6576 18251.4303 0.0000 0.0000 34576.7401 -155052.1761 299.8674 -189628.9161 -154955.7507 300.0874 16.0993 53.2696 562826.4547 1.9006 1.9501 LDB: ============= START OF LOAD BALANCING ============== 20652.7 LDB: ============== END OF LOAD BALANCING =============== 20652.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20652.7 LDB: ============= START OF LOAD BALANCING ============== 20653 LDB: Largest compute 5838 load 0.020873 is 17.5% of average load 0.119566 LDB: Average compute 0.001348 is 1.1% of average load 0.119566 LDB: TIME 20653 LOAD: AVG 0.119566 MAX 0.166634 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.355 MB LDB: TIME 20653 LOAD: AVG 0.119566 MAX 0.166634 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.457 MB LDB: TIME 20653 LOAD: AVG 0.119566 MAX 0.166634 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.457 MB LDB: ============== END OF LOAD BALANCING =============== 20653 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20653 PRESSURE: 7849000 38.7773 -176.233 167.323 -176.234 11.9785 -49.6072 167.322 -49.6068 -137.065 GPRESSURE: 7849000 51.4657 -115.888 230.658 -273.848 36.9005 -31.8896 128.114 -81.3273 -64.4939 PRESSAVG: 7849000 28.2599 -48.9294 34.879 -48.9294 -1.20807 23.2375 34.8789 23.2375 -34.7454 GPRESSAVG: 7849000 28.488 -49.0128 34.7184 -49.3726 -1.27648 23.2588 34.643 23.287 -34.767 TIMING: 7849000 CPU: 20651.4, 0.00257784/step Wall: 20651.4, 0.00257784/step, 1.54026 hours remaining, 209.902344 MB of memory in use. ENERGY: 7849000 614.8468 1785.2937 1713.7378 99.9747 -212366.9218 18214.1843 0.0000 0.0000 34559.9552 -155378.9293 299.7219 -189938.8845 -155287.5298 300.0549 -28.7696 7.9574 560438.5702 -2.5645 -2.5185 PRESSURE: 7850000 -294.816 201.832 84.0975 201.832 -200.026 45.4205 84.099 45.42 -98.7363 GPRESSURE: 7850000 -274.966 130.397 57.7237 255.549 -192.666 95.819 29.4103 41.1603 -22.4775 PRESSAVG: 7850000 6.70233 -19.8989 3.57744 -19.8989 17.1258 9.35903 3.57745 9.35904 -9.99097 GPRESSAVG: 7850000 7.05115 -19.5516 3.67192 -20.392 16.9862 9.37152 3.48408 9.32317 -9.98918 TIMING: 7850000 CPU: 20653.9, 0.00257187/step Wall: 20653.9, 0.00257187/step, 1.53598 hours remaining, 209.902344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7850000 603.5982 1766.0995 1722.8139 101.6718 -211991.6614 18098.5763 0.0000 0.0000 34705.4950 -154993.4069 300.9841 -189698.9019 -154908.1578 299.7311 -197.8595 -163.3698 564772.9495 4.6124 4.6827 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7850000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7850000 WRITING COORDINATES TO RESTART FILE AT STEP 7850000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7850000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7851000 216.225 54.3102 -55.9326 54.3107 234.247 -17.5425 -55.9338 -17.5427 162.468 GPRESSURE: 7851000 212.953 19.7356 -78.1335 0.796655 254.098 -65.6892 -0.355447 33.3759 240.703 PRESSAVG: 7851000 4.63139 -27.481 -39.2526 -27.481 13.1754 11.3615 -39.2526 11.3615 -14.1009 GPRESSAVG: 7851000 4.55111 -27.1285 -39.4906 -27.2989 13.0169 11.6208 -38.8174 11.218 -13.8511 TIMING: 7851000 CPU: 20657.6, 0.00367677/step Wall: 20657.6, 0.00367677/step, 2.19483 hours remaining, 210.238281 MB of memory in use. ENERGY: 7851000 614.9619 1797.3851 1712.6366 91.8983 -212388.7800 18515.5267 0.0000 0.0000 34628.7326 -155027.6388 300.3183 -189656.3714 -154928.1066 300.1412 204.3136 235.9180 562397.3627 1.2353 1.2390 PRESSURE: 7852000 2.56887 -50.888 -37.8548 -50.8883 -192.283 41.6212 -37.8543 41.622 -43.2662 GPRESSURE: 7852000 37.967 -94.0889 -140.443 -34.1836 -130.08 41.4876 -13.9778 30.2197 -50.9973 PRESSAVG: 7852000 -24.3557 7.43962 -24.3655 7.43965 -10.376 6.4477 -24.3655 6.44765 29.4212 GPRESSAVG: 7852000 -24.3704 7.28629 -24.2794 7.4564 -10.0709 5.99068 -24.5494 6.51137 29.1648 TIMING: 7852000 CPU: 20660.2, 0.00256778/step Wall: 20660.2, 0.00256778/step, 1.53211 hours remaining, 210.238281 MB of memory in use. ENERGY: 7852000 597.5134 1803.1634 1727.1471 97.5159 -212089.9424 18005.7615 0.0000 0.0000 34453.0679 -155405.7733 298.7949 -189858.8412 -155307.1233 299.8122 -77.6602 -47.7034 560304.4074 -1.7701 -1.7588 LDB: ============= START OF LOAD BALANCING ============== 20664.1 LDB: ============== END OF LOAD BALANCING =============== 20664.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20664.1 LDB: ============= START OF LOAD BALANCING ============== 20664.4 LDB: Largest compute 5838 load 0.020108 is 16.8% of average load 0.119574 LDB: Average compute 0.001339 is 1.1% of average load 0.119574 LDB: TIME 20664.4 LOAD: AVG 0.119574 MAX 0.164479 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.047 MB LDB: TIME 20664.4 LOAD: AVG 0.119574 MAX 0.164479 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.25 MB LDB: TIME 20664.4 LOAD: AVG 0.119574 MAX 0.164479 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.25 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20664.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20664.4 PRESSURE: 7853000 -253.739 -210.638 -106.259 -210.639 -34.3954 -8.26216 -106.258 -8.26137 -122.149 GPRESSURE: 7853000 -196.807 -216.8 -54.4196 -190.244 15.8003 -28.2573 -141.907 -1.65497 -137.643 PRESSAVG: 7853000 26.1832 -25.0853 0.950202 -25.0853 3.29018 16.9582 0.95021 16.9582 -10.4886 GPRESSAVG: 7853000 25.9867 -24.8854 0.931237 -25.0371 3.26567 16.7908 1.12701 16.8384 -10.3277 TIMING: 7853000 CPU: 20662.8, 0.00258711/step Wall: 20662.8, 0.00258711/step, 1.54292 hours remaining, 207.046875 MB of memory in use. ENERGY: 7853000 564.8636 1790.4765 1738.4140 109.0419 -212181.3680 17969.4810 0.0000 0.0000 34424.7365 -155584.3545 298.5492 -190009.0909 -155483.8800 299.0873 -136.7612 -106.2165 560875.5696 6.3283 6.3082 PRESSURE: 7854000 82.1451 -136.726 -39.4022 -136.726 -121.806 -73.3389 -39.4012 -73.3373 -126.888 GPRESSURE: 7854000 164.486 -138.273 -70.6854 -82.0232 -92.2492 -64.4963 -9.43367 -64.6983 -130.364 PRESSAVG: 7854000 13.0686 -7.17689 7.7412 -7.17686 -17.5607 10.0836 7.74121 10.0835 11.6525 GPRESSAVG: 7854000 13.1786 -7.43408 7.58491 -6.93942 -17.9748 10.2483 7.31333 10.323 11.76 TIMING: 7854000 CPU: 20665.3, 0.00256529/step Wall: 20665.3, 0.00256529/step, 1.5292 hours remaining, 207.269531 MB of memory in use. ENERGY: 7854000 599.1183 1785.2400 1731.6452 119.8104 -212497.6286 18244.3662 0.0000 0.0000 34523.2048 -155494.2437 299.4031 -190017.4485 -155403.3462 299.1784 -55.5166 -19.3759 561132.9272 2.3868 2.3213 PRESSURE: 7855000 -81.1781 -87.1278 219.337 -87.128 8.12443 -12.2208 219.337 -12.2209 -277.528 GPRESSURE: 7855000 -36.8629 37.3202 139.351 -96.7236 18.1095 10.9007 256.43 -69.571 -235.738 PRESSAVG: 7855000 -12.443 -21.2001 38.2549 -21.2001 -8.07957 11.1821 38.2549 11.1821 18.4518 GPRESSAVG: 7855000 -12.5875 -21.5791 38.4831 -20.922 -7.54046 11.2671 38.5374 10.93 18.3038 TIMING: 7855000 CPU: 20667.9, 0.00256837/step Wall: 20667.9, 0.00256837/step, 1.53032 hours remaining, 207.269531 MB of memory in use. ENERGY: 7855000 608.8910 1768.9419 1721.3428 109.8596 -212099.1851 18060.0324 0.0000 0.0000 34500.7180 -155329.3992 299.2081 -189830.1173 -155230.6969 299.0089 -116.8605 -84.8305 562857.0443 -0.6903 -0.6080 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7855000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7855000 WRITING COORDINATES TO RESTART FILE AT STEP 7855000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7855000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7856000 -416.303 52.5901 -88.6507 52.5906 -286.845 6.89834 -88.6507 6.89716 -141.289 GPRESSURE: 7856000 -394.287 105.903 -175.438 29.8707 -235.125 24.0554 -42.7631 -21.7461 -124.936 PRESSAVG: 7856000 -8.72465 -4.31383 12.2428 -4.31383 21.9429 2.50862 12.2428 2.50861 -15.3701 GPRESSAVG: 7856000 -8.58695 -3.48303 12.1537 -4.6554 21.866 2.46577 12.2834 2.16252 -15.4955 TIMING: 7856000 CPU: 20670.5, 0.0026097/step Wall: 20670.5, 0.0026097/step, 1.55422 hours remaining, 207.269531 MB of memory in use. ENERGY: 7856000 636.2894 1761.6444 1728.5924 101.0285 -212072.6700 17874.1596 0.0000 0.0000 34411.5897 -155559.3660 298.4352 -189970.9557 -155466.1529 298.7301 -281.4789 -251.4493 561548.5765 -0.7173 -0.7388 LDB: ============= START OF LOAD BALANCING ============== 20674.4 LDB: ============== END OF LOAD BALANCING =============== 20674.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20674.4 LDB: ============= START OF LOAD BALANCING ============== 20674.7 LDB: Largest compute 5838 load 0.020880 is 17.5% of average load 0.119595 LDB: Average compute 0.001344 is 1.1% of average load 0.119595 LDB: TIME 20674.7 LOAD: AVG 0.119595 MAX 0.166035 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.312 MB LDB: TIME 20674.7 LOAD: AVG 0.119595 MAX 0.166035 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.312 MB LDB: TIME 20674.7 LOAD: AVG 0.119595 MAX 0.166035 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.312 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20674.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20674.7 PRESSURE: 7857000 -196.321 169.191 118.573 169.19 -93.7568 -84.6545 118.574 -84.653 -20.0577 GPRESSURE: 7857000 -171.354 161.578 69.3395 123.067 -32.5821 -87.2063 129.718 -114.88 4.3234 PRESSAVG: 7857000 -31.4112 -9.00072 9.50294 -9.00072 22.9988 -7.49366 9.50294 -7.49367 1.27775 GPRESSAVG: 7857000 -31.9537 -9.16677 9.91004 -9.02242 23.1752 -7.38951 8.80614 -6.8796 1.40742 TIMING: 7857000 CPU: 20673.1, 0.00258989/step Wall: 20673.1, 0.00258989/step, 1.5417 hours remaining, 209.226562 MB of memory in use. ENERGY: 7857000 566.9297 1857.3265 1724.1586 98.5869 -212378.8031 18206.6507 0.0000 0.0000 34337.3059 -155587.8448 297.7909 -189925.1507 -155499.0234 298.5076 -103.3784 -66.5376 561467.2083 -2.3782 -2.4570 PRESSURE: 7858000 -206.015 -102.189 59.8774 -102.189 -42.7604 -64.9205 59.877 -64.9203 252.959 GPRESSURE: 7858000 -161.299 -126.031 -57.2163 -59.5939 11.0334 -40.3913 78.5083 -46.4772 251.689 PRESSAVG: 7858000 -8.28943 -20.3645 4.24649 -20.3645 0.358809 19.3232 4.24653 19.3232 15.9941 GPRESSAVG: 7858000 -8.06747 -20.9719 4.08387 -20.0261 0.395557 19.1046 4.89878 19.2996 15.9236 TIMING: 7858000 CPU: 20675.7, 0.00258035/step Wall: 20675.7, 0.00258035/step, 1.53531 hours remaining, 209.371094 MB of memory in use. ENERGY: 7858000 584.3594 1761.3217 1710.5580 90.1991 -212284.6840 18262.0211 0.0000 0.0000 34266.8367 -155609.3880 297.1798 -189876.2246 -155510.2155 298.3840 1.3945 33.8077 562478.4677 2.6878 2.7506 PRESSURE: 7859000 -135.42 105.159 -137.774 105.158 1.82093 34.9587 -137.775 34.9579 65.3594 GPRESSURE: 7859000 -110.429 79.0797 -34.6412 129.933 36.3106 -30.9073 -173.512 -3.72184 87.2266 PRESSAVG: 7859000 6.31264 -38.9812 3.68033 -38.9812 -1.07792 -18.1669 3.68031 -18.1668 -3.60352 GPRESSAVG: 7859000 6.27832 -38.7889 3.15964 -39.2589 -1.08665 -17.9259 3.77354 -18.4179 -3.90087 TIMING: 7859000 CPU: 20678.3, 0.00257473/step Wall: 20678.3, 0.00257473/step, 1.53125 hours remaining, 209.390625 MB of memory in use. ENERGY: 7859000 611.8507 1805.0304 1726.2338 111.2555 -212825.1556 18317.8575 0.0000 0.0000 34313.8175 -155939.1103 297.5872 -190252.9278 -155847.1441 297.5174 -22.7467 4.3693 560603.7635 0.5437 0.4303 PRESSURE: 7860000 -214.671 -29.1893 106.963 -29.1899 30.0306 -7.28695 106.963 -7.28729 -12.0407 GPRESSURE: 7860000 -179.173 22.7255 112.113 -156.419 77.7852 -9.89788 138.091 -14.8881 -7.04733 PRESSAVG: 7860000 -11.4202 19.4987 36.4344 19.4987 19.3538 -9.57997 36.4344 -9.58004 -4.01574 GPRESSAVG: 7860000 -11.3583 19.5261 36.5688 19.4703 19.1904 -9.93377 36.5076 -9.1145 -3.85215 TIMING: 7860000 CPU: 20680.8, 0.00256561/step Wall: 20680.8, 0.00256561/step, 1.52511 hours remaining, 209.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7860000 599.5740 1766.9723 1701.8492 96.4063 -212662.2445 18166.5252 0.0000 0.0000 34579.4694 -155751.4483 299.8911 -190330.9176 -155651.3436 297.8742 -65.5603 -36.1451 561466.5057 1.3060 1.3267 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7860000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7860000 WRITING COORDINATES TO RESTART FILE AT STEP 7860000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7860000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 20684.8 LDB: ============== END OF LOAD BALANCING =============== 20684.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20684.8 LDB: ============= START OF LOAD BALANCING ============== 20685 LDB: Largest compute 5838 load 0.020445 is 17.1% of average load 0.119617 LDB: Average compute 0.001340 is 1.1% of average load 0.119617 LDB: TIME 20685 LOAD: AVG 0.119617 MAX 0.166795 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.543 MB LDB: TIME 20685 LOAD: AVG 0.119617 MAX 0.166795 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.547 MB LDB: TIME 20685 LOAD: AVG 0.119617 MAX 0.166795 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.547 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20685 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20685 PRESSURE: 7861000 -146.073 93.4424 78.3976 93.4429 -30.4021 17.6461 78.3969 17.6455 -477.606 GPRESSURE: 7861000 -111.806 114.79 76.4788 57.122 -4.0658 -51.5983 81.2601 182.455 -443.29 PRESSAVG: 7861000 -15.4643 -7.33379 7.71228 -7.3338 12.8511 -20.3506 7.71227 -20.3507 -6.85277 GPRESSAVG: 7861000 -15.7109 -7.18229 7.68146 -7.75344 12.7482 -20.0937 7.3826 -20.7066 -6.43604 TIMING: 7861000 CPU: 20683.4, 0.00262265/step Wall: 20683.4, 0.00262265/step, 1.55829 hours remaining, 208.363281 MB of memory in use. ENERGY: 7861000 589.5443 1785.2986 1757.2351 110.4126 -212290.9264 17933.0316 0.0000 0.0000 34383.0268 -155732.3773 298.1874 -190115.4042 -155639.1903 298.3863 -218.0269 -186.3872 561533.2845 -3.1553 -3.1329 PRESSURE: 7862000 -159.028 58.9827 45.5824 58.9841 134.737 168.565 45.582 168.566 -233.982 GPRESSURE: 7862000 -144.984 54.8694 2.80052 8.57147 166.198 171.606 33.3388 194.15 -169.944 PRESSAVG: 7862000 -32.7859 -9.3964 -21.6589 -9.39643 17.8025 25.4647 -21.6589 25.4647 4.17227 GPRESSAVG: 7862000 -32.7682 -9.23995 -21.5728 -9.34814 17.8932 25.3257 -21.4406 26.0298 3.80293 TIMING: 7862000 CPU: 20686, 0.0025646/step Wall: 20686, 0.0025646/step, 1.52309 hours remaining, 208.636719 MB of memory in use. ENERGY: 7862000 576.4517 1799.0405 1725.2560 112.3622 -212268.8665 18225.7586 0.0000 0.0000 34622.2799 -155207.7176 300.2624 -189829.9975 -155122.1139 298.7642 -86.0908 -49.5768 562350.1709 -3.6037 -3.6907 PRESSURE: 7863000 -156.597 19.7522 143.177 19.7529 -163.777 -26.8435 143.177 -26.8425 126.623 GPRESSURE: 7863000 -93.263 42.9431 141.425 -7.08706 -152.753 48.8497 151.299 -147.966 142.124 PRESSAVG: 7863000 0.155892 -10.401 -38.7223 -10.401 -15.7442 -3.04403 -38.7223 -3.04403 13.0846 GPRESSAVG: 7863000 0.45122 -10.658 -38.817 -10.2095 -15.7109 -3.24175 -38.5536 -3.09477 12.9606 TIMING: 7863000 CPU: 20688.6, 0.00257328/step Wall: 20688.6, 0.00257328/step, 1.52752 hours remaining, 208.636719 MB of memory in use. ENERGY: 7863000 596.8792 1732.0509 1718.5781 112.4047 -212208.8130 18227.3277 0.0000 0.0000 34542.8791 -155278.6934 299.5738 -189821.5725 -155185.4843 299.6652 -64.5835 -34.6306 562869.8772 -0.8346 -0.7663 PRESSURE: 7864000 2.22966 -63.745 1.63184 -63.7462 -136.527 -8.44522 1.63109 -8.44347 -178.587 GPRESSURE: 7864000 24.105 -85.0672 -2.81321 44.8199 -106.636 -0.0267165 74.0534 -34.4255 -144.878 PRESSAVG: 7864000 -14.7229 7.7649 7.49679 7.76493 38.8112 15.4269 7.49683 15.4269 -20.2924 GPRESSAVG: 7864000 -14.9584 7.76257 7.72132 7.93261 38.9778 15.6791 7.71715 15.1761 -20.3969 TIMING: 7864000 CPU: 20691.2, 0.00257407/step Wall: 20691.2, 0.00257407/step, 1.52728 hours remaining, 208.636719 MB of memory in use. ENERGY: 7864000 643.4641 1779.3162 1702.1038 95.6743 -212001.3273 17998.7234 0.0000 0.0000 34489.5474 -155292.4981 299.1112 -189782.0455 -155196.1676 299.5418 -104.2947 -75.8029 563767.6256 1.2653 1.2075 LDB: ============= START OF LOAD BALANCING ============== 20695.1 LDB: ============== END OF LOAD BALANCING =============== 20695.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20695.1 LDB: ============= START OF LOAD BALANCING ============== 20695.3 LDB: Largest compute 5838 load 0.019762 is 16.5% of average load 0.119566 LDB: Average compute 0.001347 is 1.1% of average load 0.119566 LDB: TIME 20695.3 LOAD: AVG 0.119566 MAX 0.166122 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.07 MB LDB: TIME 20695.3 LOAD: AVG 0.119566 MAX 0.166122 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.273 MB LDB: TIME 20695.3 LOAD: AVG 0.119566 MAX 0.166122 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.273 MB LDB: ============== END OF LOAD BALANCING =============== 20695.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20695.3 PRESSURE: 7865000 -131.127 -150.033 127.799 -150.033 68.3178 -48.4333 127.8 -48.4326 -246.51 GPRESSURE: 7865000 -117.415 -86.1296 98.8437 -223.735 115.071 -21.9053 66.1082 -80.1276 -199.894 PRESSAVG: 7865000 -0.604344 -19.9134 10.633 -19.9134 9.37728 -5.17811 10.633 -5.17812 -13.3434 GPRESSAVG: 7865000 -0.467796 -19.8915 10.4798 -20.1039 9.05655 -4.98419 10.7544 -4.70296 -13.1338 TIMING: 7865000 CPU: 20693.7, 0.00258724/step Wall: 20693.7, 0.00258724/step, 1.53437 hours remaining, 208.691406 MB of memory in use. ENERGY: 7865000 638.7469 1777.6525 1741.4255 101.7506 -211957.3606 18175.3967 0.0000 0.0000 34517.6856 -155004.7028 299.3553 -189522.3884 -154909.2868 299.8589 -103.1061 -67.4127 562509.8005 -1.5235 -1.5150 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7865000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7865000 WRITING COORDINATES TO RESTART FILE AT STEP 7865000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7865000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7866000 -394.91 -25.7039 51.6304 -25.7023 -54.3265 64.3576 51.6303 64.3564 -362.372 GPRESSURE: 7866000 -403.303 -72.8737 17.6365 -63.8657 -52.2019 35.1351 139.153 -0.759817 -252.814 PRESSAVG: 7866000 -4.11501 10.6511 -34.8857 10.6511 6.00418 33.5466 -34.8857 33.5466 9.53492 GPRESSAVG: 7866000 -4.42507 10.8466 -34.2168 10.6603 6.4632 33.4483 -35.1937 33.2553 9.37026 TIMING: 7866000 CPU: 20696.4, 0.00270677/step Wall: 20696.4, 0.00270677/step, 1.60451 hours remaining, 208.691406 MB of memory in use. ENERGY: 7866000 596.8100 1782.7142 1733.6746 107.9418 -211975.8295 18019.0765 0.0000 0.0000 34476.9321 -155258.6801 299.0018 -189735.6123 -155158.9106 299.7442 -270.5362 -236.1064 566163.9878 3.8080 3.8028 PRESSURE: 7867000 -115.849 -25.5535 -134.383 -25.5537 -85.1921 -267.237 -134.385 -267.239 -221.34 GPRESSURE: 7867000 -65.0071 -67.7417 -26.2625 -67.2607 -24.7345 -250.992 -142.366 -186.143 -223.553 PRESSAVG: 7867000 -44.3328 -40.2036 11.2824 -40.2035 27.6154 -2.3536 11.2825 -2.35361 26.0748 GPRESSAVG: 7867000 -44.3178 -40.1325 10.891 -40.7856 27.4567 -2.51075 11.2562 -2.22169 26.283 TIMING: 7867000 CPU: 20699, 0.00257269/step Wall: 20699, 0.00257269/step, 1.52432 hours remaining, 208.691406 MB of memory in use. ENERGY: 7867000 589.4518 1824.1779 1697.1647 94.3545 -212178.9769 18092.4643 0.0000 0.0000 34256.8640 -155624.4997 297.0933 -189881.3637 -155527.1307 298.9295 -140.7938 -104.4316 561744.7627 3.1191 3.1406 PRESSURE: 7868000 -341.517 177.363 -145.069 177.361 6.93026 112.141 -145.068 112.14 62.067 GPRESSURE: 7868000 -280.693 108.959 -84.6285 254.902 25.4039 119.687 -162.596 89.8528 79.8434 PRESSAVG: 7868000 -9.59368 10.2497 23.6157 10.2496 -0.575823 20.7844 23.6158 20.7844 -0.506304 GPRESSAVG: 7868000 -9.72235 9.9374 23.7289 10.7678 -0.455306 20.946 23.4971 20.6494 -0.597073 TIMING: 7868000 CPU: 20701.6, 0.00257552/step Wall: 20701.6, 0.00257552/step, 1.52528 hours remaining, 208.691406 MB of memory in use. ENERGY: 7868000 641.1965 1765.4194 1715.1275 104.5134 -212454.1633 18142.6005 0.0000 0.0000 34521.1812 -155564.1249 299.3856 -190085.3060 -155472.6231 298.5684 -90.8398 -58.4820 560607.8914 -3.5586 -3.5916 LDB: ============= START OF LOAD BALANCING ============== 20705.5 LDB: ============== END OF LOAD BALANCING =============== 20705.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20705.5 LDB: ============= START OF LOAD BALANCING ============== 20705.8 LDB: Largest compute 5838 load 0.019788 is 16.6% of average load 0.119520 LDB: Average compute 0.001342 is 1.1% of average load 0.119520 LDB: TIME 20705.8 LOAD: AVG 0.11952 MAX 0.167429 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 210.383 MB LDB: TIME 20705.8 LOAD: AVG 0.11952 MAX 0.167429 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.531 MB LDB: TIME 20705.8 LOAD: AVG 0.11952 MAX 0.167429 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.531 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20705.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20705.8 PRESSURE: 7869000 -176.448 -36.9945 -67.82 -36.9942 -159.541 -90.7086 -67.8195 -90.7093 -220.343 GPRESSURE: 7869000 -127.126 47.1199 -98.2463 -0.647261 -122.098 -185.705 -61.4212 9.4159 -201.401 PRESSAVG: 7869000 31.6373 6.72346 21.1305 6.72345 3.63187 43.5937 21.1305 43.5937 -17.7584 GPRESSAVG: 7869000 31.7331 6.92562 20.6271 6.51157 3.49416 43.8885 21.5027 43.2836 -17.5517 TIMING: 7869000 CPU: 20704.2, 0.0025806/step Wall: 20704.2, 0.0025806/step, 1.52757 hours remaining, 208.148438 MB of memory in use. ENERGY: 7869000 605.5783 1684.3507 1707.3431 99.9410 -212002.7455 18085.4662 0.0000 0.0000 34357.6126 -155462.4538 297.9670 -189820.0664 -155370.0748 298.9450 -185.4440 -150.2081 562751.7486 5.8369 5.8918 PRESSURE: 7870000 -79.5237 78.9203 118.471 78.9212 -86.1335 92.7267 118.471 92.728 80.4498 GPRESSURE: 7870000 -54.7886 78.2716 8.17797 48.2053 -57.681 58.1318 110.432 59.8142 119.047 PRESSAVG: 7870000 47.7262 28.277 -10.6686 28.277 -29.9839 -15.6966 -10.6685 -15.6966 -27.1699 GPRESSAVG: 7870000 47.6921 27.9762 -10.2559 28.4518 -29.8051 -15.9108 -11.1085 -15.1249 -27.2807 TIMING: 7870000 CPU: 20706.7, 0.00256348/step Wall: 20706.7, 0.00256348/step, 1.51673 hours remaining, 208.148438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7870000 584.8531 1784.5116 1732.3838 94.7752 -212178.5503 18150.5281 0.0000 0.0000 34341.6849 -155489.8136 297.8289 -189831.4985 -155398.5673 298.4716 -28.4025 2.1924 563060.8744 -3.1425 -3.1312 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7870000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7870000 WRITING COORDINATES TO RESTART FILE AT STEP 7870000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7870000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7871000 81.8665 -135.845 -65.5382 -135.846 -235.668 180.69 -65.5368 180.688 203.777 GPRESSURE: 7871000 87.6348 -33.9039 -121.812 -184.841 -182.866 244.675 -97.9479 216.072 241.683 PRESSAVG: 7871000 -19.7811 16.7806 -30.8191 16.7806 -8.25029 -18.071 -30.8191 -18.071 30.5564 GPRESSAVG: 7871000 -19.6224 17.1786 -30.2317 16.7151 -8.42922 -18.2089 -31.3971 -18.0203 30.26 TIMING: 7871000 CPU: 20709.4, 0.00263676/step Wall: 20709.4, 0.00263676/step, 1.55935 hours remaining, 208.273438 MB of memory in use. ENERGY: 7871000 611.9951 1816.3885 1715.1284 96.2988 -212443.9494 18392.7636 0.0000 0.0000 34524.2544 -155287.1207 299.4122 -189811.3751 -155195.2187 299.5286 16.6587 48.8173 562459.0766 0.8416 0.7361 PRESSURE: 7872000 129.466 98.8129 -121.539 98.8122 -15.582 138.152 -121.538 138.154 326.462 GPRESSURE: 7872000 173.261 140.959 -131.319 124.709 7.58111 116.957 -189.828 84.967 360.981 PRESSAVG: 7872000 -6.93641 -4.54056 -29.6271 -4.54055 -12.1604 14.3309 -29.6271 14.3309 16.1938 GPRESSAVG: 7872000 -7.15341 -5.28905 -30.2635 -4.3487 -12.6556 14.4895 -28.8525 13.8809 16.6958 TIMING: 7872000 CPU: 20711.9, 0.00257029/step Wall: 20711.9, 0.00257029/step, 1.51933 hours remaining, 208.273438 MB of memory in use. ENERGY: 7872000 577.5086 1792.6903 1715.7141 108.6694 -212386.6859 18477.1083 0.0000 0.0000 34649.6929 -155065.3022 300.5001 -189714.9952 -154971.5884 299.2780 146.7820 180.6076 562299.9996 -0.9677 -1.0378 LDB: ============= START OF LOAD BALANCING ============== 20715.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 20715.9 LDB: =============== DONE WITH MIGRATION ================ 20715.9 LDB: ============= START OF LOAD BALANCING ============== 20716.1 LDB: Largest compute 5838 load 0.020404 is 17.1% of average load 0.119526 LDB: Average compute 0.001341 is 1.1% of average load 0.119526 LDB: TIME 20716.1 LOAD: AVG 0.119526 MAX 0.165699 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.516 MB LDB: TIME 20716.1 LOAD: AVG 0.119526 MAX 0.165699 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.719 MB LDB: TIME 20716.1 LOAD: AVG 0.119526 MAX 0.165699 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.719 MB LDB: ============== END OF LOAD BALANCING =============== 20716.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20716.1 PRESSURE: 7873000 -49.1015 -102.401 -32.0446 -102.402 -199.325 -99.5492 -32.0448 -99.5496 208.406 GPRESSURE: 7873000 10.4232 -41.8102 -71.0491 -138.786 -176.383 -99.012 -6.97996 -26.5086 223.573 PRESSAVG: 7873000 6.9643 -0.663751 6.44278 -0.663732 -14.9231 25.9375 6.4428 25.9375 16.6325 GPRESSAVG: 7873000 7.08574 -0.373978 6.28851 -0.545587 -14.5428 25.7787 6.4911 26.0695 16.5221 TIMING: 7873000 CPU: 20714.5, 0.0025868/step Wall: 20714.5, 0.0025868/step, 1.52836 hours remaining, 207.683594 MB of memory in use. ENERGY: 7873000 621.5993 1805.4270 1720.5764 93.7380 -212420.3520 18310.1866 0.0000 0.0000 34541.3440 -155327.4808 299.5604 -189868.8248 -155236.4408 299.7097 -13.3402 19.2045 561908.9248 2.8913 3.0217 PRESSURE: 7874000 -138.153 151.897 97.3006 151.896 114.763 -122.456 97.3007 -122.457 -61.2147 GPRESSURE: 7874000 -52.3456 83.1419 74.1851 133.425 113.967 -144.253 71.6399 -94.1235 -61.4707 PRESSAVG: 7874000 -15.7837 7.76788 -6.15956 7.76783 11.4181 16.0339 -6.15959 16.0338 6.51972 GPRESSAVG: 7874000 -15.5997 8.08811 -5.44741 7.47589 11.6075 16.1055 -6.50023 16.1983 6.47959 TIMING: 7874000 CPU: 20717.1, 0.00257332/step Wall: 20717.1, 0.00257332/step, 1.51969 hours remaining, 207.886719 MB of memory in use. ENERGY: 7874000 601.8233 1840.6646 1727.2058 88.9048 -212551.7996 18215.5325 0.0000 0.0000 34742.1083 -155335.5604 301.3016 -190077.6687 -155243.0042 299.4097 -28.2016 0.0502 560988.3632 0.7180 0.8291 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7875000 WRITING COORDINATES TO RESTART FILE AT STEP 7875000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7875000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7875000 37.392 -66.8246 138.865 -66.8238 -13.7991 -88.6586 138.866 -88.6581 45.252 GPRESSURE: 7875000 59.1377 -9.24985 52.0022 -39.9942 57.8663 -5.64527 67.9126 -92.813 59.3821 PRESSAVG: 7875000 42.5957 -17.7248 -0.0701681 -17.7247 -10.0099 -0.834403 -0.0701445 -0.834388 -18.9132 GPRESSAVG: 7875000 42.4294 -17.9701 -0.568012 -17.7518 -9.93218 -1.17949 0.0619074 -0.664309 -18.7372 TIMING: 7875000 CPU: 20719.7, 0.00259686/step Wall: 20719.7, 0.00259686/step, 1.53287 hours remaining, 207.886719 MB of memory in use. ENERGY: 7875000 564.6164 1839.3423 1726.4531 93.6044 -212625.1409 18401.4435 0.0000 0.0000 34516.4169 -155483.2644 299.3443 -189999.6813 -155384.5491 299.6315 22.9483 58.7954 562103.1452 4.5575 4.5867 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7875000 PRESSURE: 7876000 -240.174 129.749 113.923 129.748 66.5728 60.919 113.924 60.9181 -71.1992 GPRESSURE: 7876000 -185.757 11.4619 223.659 189.917 79.9216 121.205 83.5798 -10.2002 -42.5559 PRESSAVG: 7876000 44.3452 19.3825 -2.86572 19.3826 -30.5195 11.3088 -2.8657 11.3088 -13.4264 GPRESSAVG: 7876000 44.1505 19.4033 -2.57163 19.1527 -30.5219 11.3911 -3.14279 11.0896 -13.2297 TIMING: 7876000 CPU: 20722.3, 0.00257357/step Wall: 20722.3, 0.00257357/step, 1.51841 hours remaining, 207.886719 MB of memory in use. ENERGY: 7876000 585.7870 1804.9865 1732.6136 106.9800 -212012.5844 18067.0629 0.0000 0.0000 34404.2650 -155310.8894 298.3716 -189715.1544 -155214.9433 299.0449 -81.6001 -49.4639 564645.5315 0.1331 0.1330 LDB: ============= START OF LOAD BALANCING ============== 20726.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 20726.2 LDB: =============== DONE WITH MIGRATION ================ 20726.2 LDB: ============= START OF LOAD BALANCING ============== 20726.5 LDB: Largest compute 5838 load 0.020341 is 17.0% of average load 0.119558 LDB: Average compute 0.001340 is 1.1% of average load 0.119558 LDB: TIME 20726.5 LOAD: AVG 0.119558 MAX 0.163361 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.355 MB LDB: TIME 20726.5 LOAD: AVG 0.119558 MAX 0.163361 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.359 MB LDB: TIME 20726.5 LOAD: AVG 0.119558 MAX 0.163361 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.359 MB LDB: ============== END OF LOAD BALANCING =============== 20726.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20726.5 PRESSURE: 7877000 547.436 -44.6572 -46.5788 -44.6572 131.597 -43.3001 -46.578 -43.2978 58.4135 GPRESSURE: 7877000 581.912 -56.05 -29.3687 -40.6687 126.508 -49.2878 -65.4183 28.9382 112.455 PRESSAVG: 7877000 34.181 -30.6014 -2.27143 -30.6014 -11.9777 8.31007 -2.27147 8.31007 -24.0206 GPRESSAVG: 7877000 34.1714 -30.3872 -2.15749 -30.4352 -11.7073 8.49618 -1.92872 8.07674 -24.1911 TIMING: 7877000 CPU: 20724.9, 0.00258694/step Wall: 20724.9, 0.00258694/step, 1.52558 hours remaining, 208.515625 MB of memory in use. ENERGY: 7877000 585.2315 1841.8573 1711.6509 97.7563 -212840.8012 18623.0432 0.0000 0.0000 34609.0526 -155372.2093 300.1477 -189981.2620 -155287.0420 298.9652 245.8155 273.6251 560206.4454 -0.6058 -0.5757 PRESSURE: 7878000 318.441 -55.4089 40.9397 -55.4102 154.715 -20.4795 40.9391 -20.4794 453.804 GPRESSURE: 7878000 369.859 21.1219 116.113 -74.5388 220.462 -145.505 -96.8417 28.0553 454.513 PRESSAVG: 7878000 31.6086 -11.9181 -18.1726 -11.9182 -31.4172 -7.65822 -18.1726 -7.65819 -4.15229 GPRESSAVG: 7878000 31.6395 -12.102 -18.0017 -11.9389 -31.4968 -7.61179 -18.3851 -7.47178 -4.06382 TIMING: 7878000 CPU: 20727.4, 0.00258038/step Wall: 20727.4, 0.00258038/step, 1.52099 hours remaining, 208.585938 MB of memory in use. ENERGY: 7878000 554.5352 1775.0740 1692.1968 97.5075 -212924.5627 18853.5289 0.0000 0.0000 34371.4123 -155580.3080 298.0867 -189951.7203 -155493.2270 299.1955 308.9869 348.2780 560316.8778 -1.3203 -1.3070 PRESSURE: 7879000 -190.971 104.542 -44.4145 104.542 -120.092 -115.769 -44.4147 -115.77 -95.0882 GPRESSURE: 7879000 -214.14 29.0842 -70.4626 158.909 1.84981 -50.3059 35.4295 -150.057 -93.8776 PRESSAVG: 7879000 14.0985 5.08435 14.1404 5.08438 11.4437 -10.8817 14.1404 -10.8817 -16.1573 GPRESSAVG: 7879000 14.2309 5.15041 13.9348 5.34615 11.4529 -10.8861 14.0853 -10.6742 -16.1812 TIMING: 7879000 CPU: 20730, 0.00257387/step Wall: 20730, 0.00257387/step, 1.51644 hours remaining, 208.585938 MB of memory in use. ENERGY: 7879000 609.2920 1795.1145 1735.9635 103.0941 -211982.7016 18014.7184 0.0000 0.0000 34553.1226 -155171.3965 299.6626 -189724.5191 -155073.8088 299.0070 -135.3835 -102.0561 562117.8579 3.1283 3.1675 PRESSURE: 7880000 172.794 -19.6906 -99.9795 -19.6905 57.2342 198.149 -99.9792 198.149 -99.4896 GPRESSURE: 7880000 129.024 -42.5244 -62.7877 -19.9951 146.62 210.572 -97.8807 244.263 -35.4681 PRESSAVG: 7880000 -5.41132 10.342 -5.54317 10.342 6.6862 -15.8522 -5.54315 -15.8522 7.83823 GPRESSAVG: 7880000 -5.10636 10.451 -5.87106 10.3162 6.85642 -15.6936 -5.14765 -15.6526 7.70902 TIMING: 7880000 CPU: 20732.6, 0.00257255/step Wall: 20732.6, 0.00257255/step, 1.51494 hours remaining, 208.585938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7880000 595.6492 1771.8196 1725.1583 100.6878 -212373.7103 18390.9007 0.0000 0.0000 34656.0053 -155133.4894 300.5548 -189789.4947 -155031.2706 299.8564 43.5130 80.0588 562700.1326 3.0377 3.1530 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7880000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7880000 WRITING COORDINATES TO RESTART FILE AT STEP 7880000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7880000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 20736.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 20736.6 LDB: =============== DONE WITH MIGRATION ================ 20736.6 LDB: ============= START OF LOAD BALANCING ============== 20736.8 LDB: Largest compute 5838 load 0.019384 is 16.2% of average load 0.119551 LDB: Average compute 0.001341 is 1.1% of average load 0.119551 LDB: TIME 20736.8 LOAD: AVG 0.119551 MAX 0.165203 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.934 MB LDB: TIME 20736.8 LOAD: AVG 0.119551 MAX 0.165203 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.137 MB LDB: TIME 20736.8 LOAD: AVG 0.119551 MAX 0.165203 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.137 MB LDB: ============== END OF LOAD BALANCING =============== 20736.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20736.8 PRESSURE: 7881000 85.5284 -67.4407 -80.4425 -67.4403 16.5169 35.7002 -80.443 35.7004 296.48 GPRESSURE: 7881000 162.155 -1.42802 -75.0339 -71.8461 20.1787 49.5882 -189.796 41.7275 327.652 PRESSAVG: 7881000 -4.95182 -8.18905 -35.3849 -8.18904 14.7027 9.20497 -35.3848 9.20498 -6.99924 GPRESSAVG: 7881000 -4.7969 -7.79001 -35.2694 -7.95064 14.7774 9.27594 -35.8243 8.87513 -6.98791 TIMING: 7881000 CPU: 20735.2, 0.00264522/step Wall: 20735.2, 0.00264522/step, 1.557 hours remaining, 208.457031 MB of memory in use. ENERGY: 7881000 571.2138 1815.5566 1687.6597 110.2654 -212829.7004 18463.4964 0.0000 0.0000 34682.1983 -155499.3103 300.7820 -190181.5086 -155415.4400 299.7046 132.8419 169.9952 560866.4976 0.9172 0.9975 PRESSURE: 7882000 178.818 74.9216 -77.4756 74.9219 77.4413 -35.4257 -77.4764 -35.4267 25.682 GPRESSURE: 7882000 232.451 -11.7939 -45.2098 99.3991 25.382 -24.4797 -16.9109 44.853 118.894 PRESSAVG: 7882000 8.16419 -21.7783 -26.8642 -21.7783 26.5976 2.05043 -26.8642 2.05044 -23.4974 GPRESSAVG: 7882000 8.17063 -22.4547 -26.9439 -21.5158 26.2245 1.87184 -26.734 2.13905 -23.329 TIMING: 7882000 CPU: 20737.8, 0.00256614/step Wall: 20737.8, 0.00256614/step, 1.50975 hours remaining, 208.457031 MB of memory in use. ENERGY: 7882000 587.8914 1752.9938 1736.7909 96.9466 -212351.2460 18252.9391 0.0000 0.0000 34858.1049 -155065.5793 302.3076 -189923.6842 -154975.2364 299.1168 93.9803 125.5756 560407.1645 3.7548 3.6887 PRESSURE: 7883000 23.9331 -90.6722 58.8202 -90.6724 -4.29773 180.866 58.8211 180.865 7.73466 GPRESSURE: 7883000 111.855 -55.5707 132.279 -124.798 -16.4474 210.496 24.3336 193.395 17.6688 PRESSAVG: 7883000 11.8761 16.5176 11.4001 16.5175 19.9908 3.60383 11.4001 3.60384 -26.2517 GPRESSAVG: 7883000 11.5315 16.6725 10.7825 16.2282 20.1116 3.62068 11.6177 3.49492 -26.0894 TIMING: 7883000 CPU: 20740.4, 0.00257684/step Wall: 20740.4, 0.00257684/step, 1.51532 hours remaining, 208.699219 MB of memory in use. ENERGY: 7883000 568.8073 1732.5430 1724.4758 108.8052 -212152.9029 18255.3353 0.0000 0.0000 34699.2775 -155063.6588 300.9301 -189762.9364 -154974.4600 300.3920 9.1233 37.6921 561674.4704 1.8718 1.8512 PRESSURE: 7884000 -20.2643 -90.5301 -92.4893 -90.5312 54.9292 -1.28967 -92.4886 -1.28984 -5.75828 GPRESSURE: 7884000 -14.7914 -100.402 -175.837 -99.7237 96.4598 105.086 -35.7573 -49.7321 44.1321 PRESSAVG: 7884000 -6.12294 4.31948 -8.26156 4.3195 18.634 31.0225 -8.26158 31.0226 10.0785 GPRESSAVG: 7884000 -5.92052 4.58138 -8.13397 4.39175 18.4664 30.835 -8.09434 30.8918 9.99171 TIMING: 7884000 CPU: 20743, 0.00258105/step Wall: 20743, 0.00258105/step, 1.51708 hours remaining, 208.699219 MB of memory in use. ENERGY: 7884000 611.0019 1774.4331 1702.9112 104.6870 -211908.0146 18131.4439 0.0000 0.0000 34277.8474 -155305.6901 297.2753 -189583.5375 -155212.9150 299.6490 9.6355 41.9335 561927.9886 7.5298 7.5125 LDB: ============= START OF LOAD BALANCING ============== 20746.9 LDB: ============== END OF LOAD BALANCING =============== 20746.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20746.9 LDB: ============= START OF LOAD BALANCING ============== 20747.1 LDB: Largest compute 5838 load 0.020457 is 17.1% of average load 0.119578 LDB: Average compute 0.001344 is 1.1% of average load 0.119578 LDB: TIME 20747.2 LOAD: AVG 0.119578 MAX 0.165388 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.789 MB LDB: TIME 20747.2 LOAD: AVG 0.119578 MAX 0.165388 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.871 MB LDB: TIME 20747.2 LOAD: AVG 0.119578 MAX 0.165388 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.871 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20747.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20747.2 PRESSURE: 7885000 209.353 -21.6237 30.3748 -21.6233 -61.6053 -22.9517 30.3744 -22.9508 22.8646 GPRESSURE: 7885000 249.805 35.9824 123.379 -36.0931 -9.29221 -33.7973 -12.6299 -93.4053 45.8443 PRESSAVG: 7885000 6.74794 8.86699 35.728 8.86697 23.0358 1.12022 35.7281 1.12019 -24.4651 GPRESSAVG: 7885000 6.65161 8.44127 36.0396 8.83284 23.0748 0.904571 35.5263 0.737891 -24.4032 TIMING: 7885000 CPU: 20745.5, 0.0025881/step Wall: 20745.5, 0.0025881/step, 1.52051 hours remaining, 208.328125 MB of memory in use. ENERGY: 7885000 599.9875 1766.8133 1717.9014 97.8223 -212351.6886 18174.1100 0.0000 0.0000 34480.4355 -155514.6186 299.0322 -189995.0541 -155420.6232 299.2259 56.8708 95.4525 560355.8255 1.7729 1.7744 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7885000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7885000 WRITING COORDINATES TO RESTART FILE AT STEP 7885000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7885000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7886000 -14.98 -27.6641 191.354 -27.6648 116.888 -73.9577 191.354 -73.9577 -174.287 GPRESSURE: 7886000 38.1541 -76.723 124.371 67.6348 97.4913 -69.8934 150.948 -111.096 -116.271 PRESSAVG: 7886000 -11.7445 -18.7207 0.938402 -18.7207 7.58876 -37.3755 0.938417 -37.3755 -0.302827 GPRESSAVG: 7886000 -11.8865 -18.3638 0.419431 -18.9083 7.58392 -37.2534 1.19394 -37.0409 -0.183795 TIMING: 7886000 CPU: 20748.2, 0.00261418/step Wall: 20748.2, 0.00261418/step, 1.5351 hours remaining, 208.585938 MB of memory in use. ENERGY: 7886000 609.6243 1778.2288 1711.8873 100.4079 -212345.8560 18291.5338 0.0000 0.0000 34505.6907 -155348.4832 299.2512 -189854.1739 -155249.8374 298.9583 -24.1262 6.4580 562790.6850 -1.4862 -1.4955 PRESSURE: 7887000 -269.96 -32.8756 -99.1578 -32.8752 44.0628 77.4978 -99.1575 77.4991 -71.8597 GPRESSURE: 7887000 -185.71 -106.098 -62.7853 10.4563 42.1603 111.488 -105.893 -34.8523 -59.8991 PRESSAVG: 7887000 18.0265 10.6425 6.35951 10.6424 -33.9171 -19.657 6.3595 -19.657 33.7116 GPRESSAVG: 7887000 18.0885 10.2041 6.69863 10.6462 -34.0266 -19.4656 6.12965 -20.1385 33.506 TIMING: 7887000 CPU: 20750.7, 0.00257029/step Wall: 20750.7, 0.00257029/step, 1.50862 hours remaining, 208.585938 MB of memory in use. ENERGY: 7887000 593.1873 1791.1148 1718.5485 104.5800 -212383.9147 18080.2807 0.0000 0.0000 34445.2038 -155650.9996 298.7267 -190096.2034 -155563.6302 298.5156 -99.2525 -67.8163 560977.7679 5.9403 5.8560 PRESSURE: 7888000 -207.114 14.4721 19.288 14.4727 4.37934 -146.933 19.2889 -146.932 -107.661 GPRESSURE: 7888000 -216.388 59.3505 76.7607 -95.9616 -5.51123 -18.1104 -3.4261 -203.086 -3.17292 PRESSAVG: 7888000 -24.4867 -10.0813 30.1441 -10.0814 -20.6863 -0.50017 30.1442 -0.500185 16.4093 GPRESSAVG: 7888000 -24.7128 -9.95799 29.9694 -9.81439 -20.438 -0.165722 30.4968 -0.133501 16.4575 TIMING: 7888000 CPU: 20753.3, 0.00256634/step Wall: 20753.3, 0.00256634/step, 1.50558 hours remaining, 208.726562 MB of memory in use. ENERGY: 7888000 605.7423 1766.6017 1681.4005 114.5705 -212714.7364 18334.8797 0.0000 0.0000 34532.0494 -155679.4923 299.4798 -190211.5417 -155582.8934 298.4056 -103.4652 -75.0240 561214.2814 -9.5879 -9.5644 LDB: ============= START OF LOAD BALANCING ============== 20757.2 LDB: ============== END OF LOAD BALANCING =============== 20757.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20757.2 LDB: ============= START OF LOAD BALANCING ============== 20757.5 LDB: Largest compute 5838 load 0.018747 is 15.7% of average load 0.119599 LDB: Average compute 0.001341 is 1.1% of average load 0.119599 LDB: TIME 20757.5 LOAD: AVG 0.119599 MAX 0.164455 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.328 MB LDB: TIME 20757.5 LOAD: AVG 0.119599 MAX 0.164455 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.328 MB LDB: TIME 20757.5 LOAD: AVG 0.119599 MAX 0.164455 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.328 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20757.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20757.5 PRESSURE: 7889000 132.166 150.12 138.09 150.12 4.87283 -13.1859 138.09 -13.1859 -105.239 GPRESSURE: 7889000 123.451 168.834 158.629 199.194 19.8218 -21.3125 179.388 -3.79219 -8.10551 PRESSAVG: 7889000 8.56385 13.0281 -21.5042 13.0281 3.71272 12.8641 -21.5042 12.8641 -4.95664 GPRESSAVG: 7889000 8.60335 13.1556 -21.6085 12.9067 3.5752 12.9739 -21.2454 12.944 -5.11532 TIMING: 7889000 CPU: 20755.9, 0.00261336/step Wall: 20755.9, 0.00261336/step, 1.53244 hours remaining, 208.609375 MB of memory in use. ENERGY: 7889000 601.7292 1767.9184 1707.0362 94.4294 -212565.5187 18402.9693 0.0000 0.0000 34440.6961 -155550.7401 298.6876 -189991.4362 -155460.7125 298.3588 10.6000 45.0558 561697.1860 2.4400 2.3544 PRESSURE: 7890000 27.0981 105.285 -16.6103 105.284 93.407 -204.142 -16.6102 -204.141 -269.119 GPRESSURE: 7890000 -9.10515 140.579 -19.8035 63.9323 99.5181 -291.56 -49.0873 -160.905 -116.067 PRESSAVG: 7890000 28.3943 -1.18221 7.48568 -1.18222 -8.01412 6.80803 7.48568 6.80803 -10.7165 GPRESSAVG: 7890000 28.6717 -1.1839 7.87545 -1.33252 -8.24324 6.47961 7.02622 6.8159 -10.6707 TIMING: 7890000 CPU: 20758.5, 0.00259547/step Wall: 20758.5, 0.00259547/step, 1.52124 hours remaining, 208.878906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7890000 619.3606 1824.6581 1689.8512 100.1535 -212678.4520 18259.7626 0.0000 0.0000 34556.1774 -155628.4887 299.6891 -190184.6661 -155537.7420 298.3992 -49.5379 -8.5513 562333.4085 3.2213 3.2526 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7890000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7890000 WRITING COORDINATES TO RESTART FILE AT STEP 7890000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7890000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7891000 -247.98 94.7894 33.6139 94.7899 -259.766 67.9006 33.614 67.9007 35.1515 GPRESSURE: 7891000 -230.392 153.979 44.4799 54.4639 -265.102 63.3034 94.9714 15.1075 105.352 PRESSAVG: 7891000 45.9109 11.4363 34.0556 11.4363 -44.5217 -8.3051 34.0556 -8.30506 -5.57484 GPRESSAVG: 7891000 45.8354 11.4937 33.7727 11.412 -44.5101 -8.12091 34.3305 -8.6018 -5.35372 TIMING: 7891000 CPU: 20761.1, 0.00259337/step Wall: 20761.1, 0.00259337/step, 1.51928 hours remaining, 209.003906 MB of memory in use. ENERGY: 7891000 588.6292 1810.4827 1703.7598 114.5237 -212246.2983 18048.8906 0.0000 0.0000 34606.2647 -155373.7475 300.1235 -189980.0122 -155281.4956 299.0931 -157.5317 -130.0473 563244.6652 -1.3952 -1.3428 PRESSURE: 7892000 -292.128 100.512 -19.8133 100.512 -315.424 -76.9698 -19.8145 -76.9707 -113.488 GPRESSURE: 7892000 -188.202 118.124 -14.9728 6.16814 -327.98 -90.6912 -26.9678 -101.115 -87.9377 PRESSAVG: 7892000 20.3419 -1.11115 -15.6027 -1.11118 -8.51058 -17.2029 -15.6027 -17.2029 -0.188904 GPRESSAVG: 7892000 20.6293 -1.21427 -15.432 -0.670117 -8.4386 -17.1665 -16.1949 -17.1467 -0.344234 TIMING: 7892000 CPU: 20763.7, 0.00257366/step Wall: 20763.7, 0.00257366/step, 1.50702 hours remaining, 209.003906 MB of memory in use. ENERGY: 7892000 629.5477 1814.1232 1688.7299 103.3780 -212444.0297 17954.8763 0.0000 0.0000 34672.6453 -155580.7292 300.6992 -190253.3745 -155485.5218 299.5169 -240.3467 -201.3733 560412.3264 3.8808 3.9488 LDB: ============= START OF LOAD BALANCING ============== 20767.6 LDB: ============== END OF LOAD BALANCING =============== 20767.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20767.6 LDB: ============= START OF LOAD BALANCING ============== 20767.9 LDB: Largest compute 5838 load 0.020795 is 17.4% of average load 0.119574 LDB: Average compute 0.001343 is 1.1% of average load 0.119574 LDB: TIME 20767.9 LOAD: AVG 0.119574 MAX 0.167539 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.371 MB LDB: TIME 20767.9 LOAD: AVG 0.119574 MAX 0.167539 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.371 MB LDB: TIME 20767.9 LOAD: AVG 0.119574 MAX 0.167539 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.371 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20767.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20767.9 PRESSURE: 7893000 -200.968 -180.208 19.5052 -180.208 -6.77655 -33.435 19.5054 -33.4341 67.8701 GPRESSURE: 7893000 -160.148 -152.657 32.7635 -95.3019 -31.1688 -20.6394 -30.7768 -66.6818 141.352 PRESSAVG: 7893000 -19.4802 20.4547 -0.512614 20.4547 18.9506 -0.971576 -0.512618 -0.971628 -0.12273 GPRESSAVG: 7893000 -19.3825 20.4293 -0.608451 20.3431 18.7629 -0.867867 0.0874999 -0.830025 -0.155443 TIMING: 7893000 CPU: 20766.3, 0.00259632/step Wall: 20766.3, 0.00259632/step, 1.51957 hours remaining, 206.886719 MB of memory in use. ENERGY: 7893000 594.3627 1786.9616 1711.3786 101.8000 -212218.4856 18060.6486 0.0000 0.0000 34491.4519 -155471.8822 299.1278 -189963.3341 -155371.4074 298.9772 -46.6249 -16.6549 561382.4287 -0.2174 -0.2584 PRESSURE: 7894000 67.036 -21.749 127.763 -21.7499 38.0409 -56.4556 127.762 -56.4566 158.919 GPRESSURE: 7894000 -6.72411 23.7342 147.312 -52.8332 87.0055 -23.7675 30.1377 56.0671 282.235 PRESSAVG: 7894000 -14.8663 17.0221 16.5415 17.0221 39.1101 12.0525 16.5415 12.0525 -10.5633 GPRESSAVG: 7894000 -14.9566 17.0236 16.2804 16.9574 39.3397 12.2481 16.3539 12.036 -10.6882 TIMING: 7894000 CPU: 20768.8, 0.0025717/step Wall: 20768.8, 0.00257169/step, 1.50444 hours remaining, 206.886719 MB of memory in use. ENERGY: 7894000 595.0175 1804.5854 1672.8345 94.1823 -212760.2259 18411.9464 0.0000 0.0000 34597.7993 -155583.8605 300.0501 -190181.6598 -155490.8028 298.8948 87.9986 120.8387 560806.5654 4.5601 4.5650 PRESSURE: 7895000 328.472 98.7682 33.3548 98.7684 -238.901 2.70454 33.3559 2.70419 -107.737 GPRESSURE: 7895000 359.641 160.893 46.3029 87.4243 -180.804 -69.4107 77.1697 -35.3439 -92.2254 PRESSAVG: 7895000 14.2688 -7.8761 -7.62773 -7.8761 -10.4791 8.0511 -7.62774 8.05111 -2.04801 GPRESSAVG: 7895000 14.239 -7.71745 -7.50117 -7.69227 -10.3896 7.67262 -7.78058 8.16185 -2.23307 TIMING: 7895000 CPU: 20771.4, 0.00257417/step Wall: 20771.4, 0.00257417/step, 1.50517 hours remaining, 206.886719 MB of memory in use. ENERGY: 7895000 596.6927 1833.9180 1702.0736 104.6948 -212259.4141 18212.1027 0.0000 0.0000 34266.4039 -155543.5285 297.1760 -189809.9324 -155458.2300 298.2988 -6.0552 28.8705 562276.0921 0.5806 0.5388 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7895000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7895000 WRITING COORDINATES TO RESTART FILE AT STEP 7895000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7895000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7896000 -176.423 -88.4419 20.6848 -88.442 -184.341 -50.4358 20.6846 -50.4356 -13.9872 GPRESSURE: 7896000 -133.132 -133.896 22.9988 -81.4504 -149.886 -70.9075 -4.9655 -54.6383 10.8819 PRESSAVG: 7896000 -9.08457 14.0271 20.1134 14.0271 -3.97408 -5.37887 20.1134 -5.37881 2.43845 GPRESSAVG: 7896000 -9.06091 14.0324 20.4421 14.5343 -3.86748 -5.05281 20.4168 -5.76571 2.54859 TIMING: 7896000 CPU: 20774.1, 0.00267084/step Wall: 20774.1, 0.00267084/step, 1.56096 hours remaining, 206.886719 MB of memory in use. ENERGY: 7896000 644.3658 1791.0098 1690.5189 111.4653 -212184.4361 18153.3032 0.0000 0.0000 34347.1747 -155446.5984 297.8765 -189793.7731 -155349.4615 299.1359 -124.9170 -90.7120 561369.3397 -3.5401 -3.4599 LDB: ============= START OF LOAD BALANCING ============== 20778 LDB: ============== END OF LOAD BALANCING =============== 20778 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20778 LDB: ============= START OF LOAD BALANCING ============== 20778.3 LDB: Largest compute 5838 load 0.019803 is 16.6% of average load 0.119608 LDB: Average compute 0.001345 is 1.1% of average load 0.119608 LDB: TIME 20778.3 LOAD: AVG 0.119608 MAX 0.164821 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.168 MB LDB: TIME 20778.3 LOAD: AVG 0.119608 MAX 0.164821 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.238 MB LDB: TIME 20778.3 LOAD: AVG 0.119608 MAX 0.164821 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.238 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20778.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20778.3 PRESSURE: 7897000 151.115 0.715971 -11.6622 0.716389 -126.565 89.4892 -11.6616 89.4877 -153.736 GPRESSURE: 7897000 141.421 48.1122 8.71705 35.9617 -60.7425 49.262 -28.9091 31.3795 -101.164 PRESSAVG: 7897000 -0.528247 17.2617 17.3922 17.2617 29.3086 7.43538 17.3922 7.43538 -23.9251 GPRESSAVG: 7897000 -0.312834 17.6774 16.7891 16.8431 29.4475 7.0135 17.4716 7.54655 -23.9634 TIMING: 7897000 CPU: 20776.7, 0.00258691/step Wall: 20776.7, 0.00258691/step, 1.51118 hours remaining, 209.769531 MB of memory in use. ENERGY: 7897000 572.0370 1751.3759 1707.9649 91.9165 -212346.2364 18287.5604 0.0000 0.0000 34287.0637 -155648.3180 297.3552 -189935.3817 -155552.6768 298.5888 -43.0618 -6.8283 563810.7590 1.6184 1.7238 PRESSURE: 7898000 -37.8958 5.13132 -151.319 5.13089 118.109 211.384 -151.319 211.385 232.678 GPRESSURE: 7898000 -57.5568 53.917 -45.0767 38.8283 196.328 286.209 -255.661 141.263 283.077 PRESSAVG: 7898000 -7.21183 28.8121 -1.9693 28.812 -10.3585 3.63772 -1.96926 3.63773 16.0781 GPRESSAVG: 7898000 -6.92432 28.6807 -1.71702 28.6511 -10.2909 3.76848 -1.66525 3.51261 15.7665 TIMING: 7898000 CPU: 20779.3, 0.00257797/step Wall: 20779.3, 0.00257797/step, 1.50525 hours remaining, 209.972656 MB of memory in use. ENERGY: 7898000 589.8938 1745.1999 1749.5035 106.2983 -212335.0693 18472.9825 0.0000 0.0000 34695.0898 -154976.1015 300.8938 -189671.1913 -154880.2365 299.3856 104.2973 140.6163 562120.1251 -0.4974 -0.4829 PRESSURE: 7899000 72.1445 59.8484 -20.8371 59.8482 335.174 -15.7437 -20.8372 -15.7428 74.7071 GPRESSURE: 7899000 50.1716 109.039 -15.144 109.482 373.58 2.67378 -51.3082 -55.3655 163.839 PRESSAVG: 7899000 -3.3167 0.0386036 -12.374 0.0385823 -13.1975 -3.71859 -12.374 -3.71857 31.6961 GPRESSAVG: 7899000 -3.39049 -0.361195 -12.0904 0.19389 -13.2475 -3.68605 -12.895 -3.605 32.0599 TIMING: 7899000 CPU: 20781.8, 0.00257416/step Wall: 20781.8, 0.00257416/step, 1.50231 hours remaining, 209.972656 MB of memory in use. ENERGY: 7899000 594.8653 1796.9128 1681.0702 92.5506 -212504.7205 18554.0973 0.0000 0.0000 34541.8537 -155243.3705 299.5649 -189785.2242 -155147.1895 300.0161 160.6752 195.8633 560951.8609 5.0606 5.1406 PRESSURE: 7900000 3.70716 -80.5225 -80.3266 -80.5224 -83.3929 60.0259 -80.3267 60.0246 178.967 GPRESSURE: 7900000 55.5419 1.46461 -54.1536 -92.3334 -55.4572 11.7986 -65.4452 40.0052 199.966 PRESSAVG: 7900000 20.427 21.3337 -5.03871 21.3337 -7.27932 14.5586 -5.03871 14.5586 -13.5431 GPRESSAVG: 7900000 20.2611 22.0465 -5.32477 21.1134 -7.32262 14.4016 -4.75858 14.7156 -13.4396 TIMING: 7900000 CPU: 20784.4, 0.00257012/step Wall: 20784.4, 0.00257012/step, 1.49923 hours remaining, 209.972656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7900000 604.4698 1726.3685 1724.8923 106.7188 -212337.9234 18400.2938 0.0000 0.0000 34683.3999 -155091.7803 300.7924 -189775.1802 -154996.2651 299.6657 33.0938 66.6837 563467.7039 -0.1318 -0.1670 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7900000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7900000 WRITING COORDINATES TO RESTART FILE AT STEP 7900000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7900000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 20788.4 LDB: ============== END OF LOAD BALANCING =============== 20788.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20788.4 LDB: ============= START OF LOAD BALANCING ============== 20788.6 LDB: Largest compute 5827 load 0.019592 is 16.4% of average load 0.119516 LDB: Average compute 0.001345 is 1.1% of average load 0.119516 LDB: TIME 20788.6 LOAD: AVG 0.119516 MAX 0.168346 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.992 MB LDB: TIME 20788.6 LOAD: AVG 0.119516 MAX 0.168346 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.992 MB LDB: TIME 20788.6 LOAD: AVG 0.119516 MAX 0.168346 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.992 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20788.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20788.6 PRESSURE: 7901000 -60.8008 109.439 49.4353 109.439 -308.396 133.363 49.4353 133.362 -63.1246 GPRESSURE: 7901000 12.0479 158.302 77.4639 46.8335 -330.311 131.508 36.2922 115.602 -4.9898 PRESSAVG: 7901000 12.8891 2.31811 17.6258 2.31809 7.58145 0.116808 17.6258 0.116843 -10.3843 GPRESSAVG: 7901000 13.4588 2.1264 17.7083 2.58635 7.16107 0.0791388 17.5227 0.552516 -10.4169 TIMING: 7901000 CPU: 20787, 0.00261568/step Wall: 20787, 0.00261568/step, 1.52509 hours remaining, 208.242188 MB of memory in use. ENERGY: 7901000 558.8091 1757.9690 1725.7406 111.0721 -212114.4900 17862.3541 0.0000 0.0000 34498.0482 -155600.4968 299.1850 -190098.5450 -155498.9251 299.3488 -144.1073 -107.7509 560641.2832 3.3621 3.4010 PRESSURE: 7902000 35.0564 -1.60623 -25.5152 -1.60585 49.624 -3.02665 -25.5145 -3.02639 143.249 GPRESSURE: 7902000 73.7849 -13.97 -33.8552 20.7223 60.7348 -46.0915 35.9339 -58.7463 185.162 PRESSAVG: 7902000 -4.92291 -16.7631 -5.75877 -16.7631 47.6626 34.3648 -5.75881 34.3648 -14.4535 GPRESSAVG: 7902000 -5.27408 -17.0102 -6.04536 -16.0636 48.022 34.3716 -5.4653 33.962 -14.235 TIMING: 7902000 CPU: 20789.6, 0.002571/step Wall: 20789.6, 0.002571/step, 1.49832 hours remaining, 208.445312 MB of memory in use. ENERGY: 7902000 604.0354 1745.4276 1692.8873 104.7900 -212580.1425 18270.5702 0.0000 0.0000 34586.7647 -155575.6673 299.9544 -190162.4320 -155477.4672 298.4303 75.9765 106.5607 559198.6054 9.4287 9.5043 PRESSURE: 7903000 132.265 133.415 22.2248 133.414 116.653 -87.99 22.2257 -87.99 226.453 GPRESSURE: 7903000 195.362 127.902 -19.1809 159.708 122.554 -222.574 22.5418 -69.6781 251.45 PRESSAVG: 7903000 -2.91541 -6.44437 21.2571 -6.44434 -11.8473 -10.7331 21.2571 -10.7331 20.9101 GPRESSAVG: 7903000 -2.90902 -6.32378 21.7965 -6.42898 -11.8806 -10.7447 20.9495 -10.1659 20.7933 TIMING: 7903000 CPU: 20792.2, 0.00256883/step Wall: 20792.2, 0.00256883/step, 1.49634 hours remaining, 208.445312 MB of memory in use. ENERGY: 7903000 579.8032 1754.2390 1717.5310 104.2032 -212706.5281 18419.6971 0.0000 0.0000 34588.6750 -155542.3797 299.9709 -190131.0547 -155445.4951 298.5323 158.4571 189.7887 560584.4566 2.0491 2.0012 PRESSURE: 7904000 339.68 145.769 -33.8114 145.769 231.006 17.6448 -33.8108 17.6457 291.794 GPRESSURE: 7904000 378.128 166.318 -25.9313 135.366 295.78 11.531 -110.024 10.4456 281.268 PRESSAVG: 7904000 42.5775 -1.91106 17.5577 -1.91106 6.53056 -3.4188 17.5577 -3.4188 -53.7314 GPRESSAVG: 7904000 42.7419 -2.24441 17.1366 -2.25085 6.67405 -3.21921 18.1206 -3.52538 -54.0967 TIMING: 7904000 CPU: 20794.7, 0.00256331/step Wall: 20794.7, 0.00256331/step, 1.49241 hours remaining, 208.445312 MB of memory in use. ENERGY: 7904000 589.5199 1822.3101 1724.1190 97.7161 -212848.9666 18662.8524 0.0000 0.0000 34687.2242 -155265.2249 300.8256 -189952.4491 -155174.3286 299.4555 287.4932 318.3919 561545.8198 -1.5411 -1.5603 LDB: ============= START OF LOAD BALANCING ============== 20798.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 20798.6 LDB: =============== DONE WITH MIGRATION ================ 20798.6 LDB: ============= START OF LOAD BALANCING ============== 20798.9 LDB: Largest compute 5827 load 0.020685 is 17.3% of average load 0.119606 LDB: Average compute 0.001345 is 1.1% of average load 0.119606 LDB: TIME 20798.9 LOAD: AVG 0.119606 MAX 0.164899 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.578 MB LDB: TIME 20798.9 LOAD: AVG 0.119606 MAX 0.164899 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.723 MB LDB: TIME 20798.9 LOAD: AVG 0.119606 MAX 0.164899 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.723 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20798.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20798.9 PRESSURE: 7905000 -156.768 -41.2961 -105.09 -41.2963 -22.0607 -112.636 -105.09 -112.637 112.36 GPRESSURE: 7905000 -163.324 -156.632 -98.2851 75.5257 32.4365 -128.651 -190.251 -116.474 166.893 PRESSAVG: 7905000 15.6 -21.3241 -8.23251 -21.3241 -12.4092 14.3749 -8.23252 14.3749 -8.72006 GPRESSAVG: 7905000 15.5802 -21.2922 -7.43419 -20.9791 -12.4601 14.5327 -8.44652 14.507 -8.39262 TIMING: 7905000 CPU: 20797.3, 0.00258529/step Wall: 20797.3, 0.00258529/step, 1.5045 hours remaining, 207.125000 MB of memory in use. ENERGY: 7905000 565.3554 1869.7859 1708.1942 106.5072 -212373.2823 18234.4219 0.0000 0.0000 34435.9152 -155453.1026 298.6461 -189889.0178 -155360.3206 299.0591 -22.1560 12.0019 561516.1815 -1.8431 -1.7575 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7905000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7905000 WRITING COORDINATES TO RESTART FILE AT STEP 7905000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7905000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7906000 134.995 111.542 -35.9202 111.542 -10.2648 -64.6825 -35.922 -64.6813 -219.064 GPRESSURE: 7906000 194.296 117.504 4.59847 44.1809 44.8688 9.27751 15.8791 -164.865 -225.556 PRESSAVG: 7906000 3.54257 18.1157 25.1777 18.1157 11.0395 -6.79621 25.1777 -6.79624 0.118421 GPRESSAVG: 7906000 3.73293 18.0004 24.7155 18.2138 10.8641 -6.63188 25.4197 -6.92109 0.0641714 TIMING: 7906000 CPU: 20799.9, 0.0025931/step Wall: 20799.9, 0.0025931/step, 1.50832 hours remaining, 207.285156 MB of memory in use. ENERGY: 7906000 581.6018 1795.1098 1704.4893 103.4906 -212462.9701 18193.6770 0.0000 0.0000 34346.2260 -155738.3755 297.8683 -190084.6015 -155649.2913 298.4027 -31.4447 4.5361 560692.3604 4.9002 4.8871 PRESSURE: 7907000 2.40138 -184.762 15.8487 -184.762 -147.485 -46.3881 15.8483 -46.3872 -16.03 GPRESSURE: 7907000 57.5786 -195.461 19.5873 -185.081 -148.284 -50.8283 -21.0623 -55.9166 29.4333 PRESSAVG: 7907000 7.69254 -11.8471 -18.5694 -11.8471 33.4507 7.64176 -18.5694 7.64173 -21.8241 GPRESSAVG: 7907000 7.63066 -11.1663 -18.1303 -11.9157 33.7538 7.09136 -18.7783 7.71093 -22.0563 TIMING: 7907000 CPU: 20802.5, 0.00257207/step Wall: 20802.5, 0.00257207/step, 1.49537 hours remaining, 207.285156 MB of memory in use. ENERGY: 7907000 587.4159 1769.2493 1712.8065 95.0082 -211994.6434 18139.5834 0.0000 0.0000 34446.9383 -155243.6416 298.7417 -189690.5799 -155145.4950 299.2730 -53.7044 -20.4241 562261.3817 6.4397 6.4427 PRESSURE: 7908000 63.6119 -5.4957 152.595 -5.49439 23.421 89.5603 152.594 89.5606 -145.19 GPRESSURE: 7908000 129.717 34.9984 157.002 -117.865 49.3053 171.342 90.2963 86.3027 -138.774 PRESSAVG: 7908000 14.1501 -20.3198 -1.13874 -20.3198 14.5001 6.73832 -1.13877 6.73836 -18.7593 GPRESSAVG: 7908000 13.7315 -20.269 -1.81261 -20.4927 14.4203 7.15321 -0.634514 6.35903 -18.2686 TIMING: 7908000 CPU: 20805, 0.00256513/step Wall: 20805, 0.00256513/step, 1.49062 hours remaining, 207.285156 MB of memory in use. ENERGY: 7908000 607.6355 1738.7194 1715.8962 94.6869 -212242.8954 18285.8023 0.0000 0.0000 34604.1577 -155195.9974 300.1052 -189800.1551 -155103.2684 299.6026 -19.3856 13.4164 562275.7017 3.2970 3.2944 LDB: ============= START OF LOAD BALANCING ============== 20809 LDB: ============== END OF LOAD BALANCING =============== 20809 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20809 LDB: ============= START OF LOAD BALANCING ============== 20809.2 LDB: Largest compute 5827 load 0.019336 is 16.2% of average load 0.119550 LDB: Average compute 0.001345 is 1.1% of average load 0.119550 LDB: TIME 20809.2 LOAD: AVG 0.11955 MAX 0.163981 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.164 MB LDB: TIME 20809.2 LOAD: AVG 0.11955 MAX 0.163981 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.281 MB LDB: TIME 20809.2 LOAD: AVG 0.11955 MAX 0.163981 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.281 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20809.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20809.2 PRESSURE: 7909000 -53.0023 82.83 -78.1657 82.8307 1.00628 57.5481 -78.1666 57.5493 -98.8412 GPRESSURE: 7909000 -32.6135 40.1385 -88.127 149.689 -8.76197 66.5073 -125.493 81.2468 -7.67508 PRESSAVG: 7909000 -13.2584 -10.5704 0.118774 -10.5704 19.8596 9.59591 0.118793 9.5959 -4.44763 GPRESSAVG: 7909000 -13.0281 -10.6962 0.760469 -10.5673 19.9119 9.66733 -0.578061 9.46703 -4.62969 TIMING: 7909000 CPU: 20807.6, 0.00258102/step Wall: 20807.6, 0.00258102/step, 1.49914 hours remaining, 208.839844 MB of memory in use. ENERGY: 7909000 581.1044 1826.7970 1723.4413 95.0379 -212669.6067 18239.7279 0.0000 0.0000 34475.4430 -155728.0552 298.9889 -190203.4982 -155637.9254 299.1819 -50.2791 -16.3502 561898.8805 0.7179 0.7514 PRESSURE: 7910000 -344.781 2.92924 104.404 2.93049 -160.177 51.4906 104.405 51.4907 -203.267 GPRESSURE: 7910000 -332.429 -6.80202 59.4509 -25.442 -93.2954 156.799 166.663 -44.0885 -168.814 PRESSAVG: 7910000 -0.456924 23.39 -14.7604 23.39 33.7814 -19.7057 -14.7604 -19.7058 -24.2704 GPRESSAVG: 7910000 -0.394867 23.4833 -15.2139 23.087 33.7713 -19.6414 -14.5865 -19.8115 -24.3446 TIMING: 7910000 CPU: 20810.2, 0.0025801/step Wall: 20810.2, 0.0025801/step, 1.49789 hours remaining, 209.265625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7910000 569.5251 1806.6775 1674.0910 98.0499 -211792.9691 17929.1388 0.0000 0.0000 34294.1737 -155421.3130 297.4169 -189715.4867 -155327.2500 298.3688 -236.0749 -198.1793 562232.5199 3.0180 3.0106 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7910000 WRITING VELOCITIES TO RESTART FILE AT STEP 7910000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7910000 WRITING COORDINATES TO RESTART FILE AT STEP 7910000 FINISHED WRITING RESTART COORDINATES PRESSURE: 7911000 -93.4751 43.6187 64.6435 43.6183 101.614 48.055 64.6416 48.0546 364.627 GPRESSURE: 7911000 -34.3153 71.051 148.601 128.402 119.724 24.4217 52.8502 -29.2287 385.45 PRESSAVG: 7911000 -25.7203 29.796 6.81467 29.796 27.8839 -0.316944 6.81469 -0.316873 9.64205 GPRESSAVG: 7911000 -25.6635 29.5638 6.94217 30.1707 27.6611 -0.104315 6.89104 -0.230043 9.83657 TIMING: 7911000 CPU: 20812.8, 0.00265279/step Wall: 20812.8, 0.00265279/step, 1.53935 hours remaining, 209.265625 MB of memory in use. ENERGY: 7911000 575.9285 1762.0320 1702.7102 102.1409 -212737.3716 18480.3927 0.0000 0.0000 34682.2676 -155431.8997 300.7826 -190114.1672 -155338.9479 299.1369 124.2556 156.9532 561613.6120 3.9352 3.9447 PRESSURE: 7912000 -382.604 106.396 -60.9437 106.396 -362.163 108.976 -60.9433 108.977 -230.944 GPRESSURE: 7912000 -364.098 106.326 -82.2484 173.034 -299.677 72.9485 -98.2624 95.9571 -211.87 PRESSAVG: 7912000 -19.8555 7.99872 10.0486 7.99868 -21.734 17.1968 10.0486 17.1967 26.6482 GPRESSAVG: 7912000 -20.2016 8.10853 10.2932 7.56875 -21.5768 17.0598 9.9197 16.5725 26.589 TIMING: 7912000 CPU: 20815.4, 0.00257856/step Wall: 20815.4, 0.00257856/step, 1.49557 hours remaining, 209.265625 MB of memory in use. ENERGY: 7912000 621.8427 1810.3156 1718.6248 104.5215 -211502.1530 17606.9382 0.0000 0.0000 34535.2084 -155104.7019 299.5072 -189639.9103 -154997.2084 299.9002 -325.2370 -291.8817 563796.4451 -4.9804 -5.0631 LDB: ============= START OF LOAD BALANCING ============== 20819.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 20819.4 LDB: =============== DONE WITH MIGRATION ================ 20819.4 LDB: ============= START OF LOAD BALANCING ============== 20819.6 LDB: Largest compute 5827 load 0.019459 is 16.3% of average load 0.119576 LDB: Average compute 0.001341 is 1.1% of average load 0.119576 LDB: TIME 20819.6 LOAD: AVG 0.119576 MAX 0.166758 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.277 MB LDB: TIME 20819.6 LOAD: AVG 0.119576 MAX 0.166758 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.281 MB LDB: TIME 20819.6 LOAD: AVG 0.119576 MAX 0.166758 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.281 MB LDB: ============== END OF LOAD BALANCING =============== 20819.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20819.6 PRESSURE: 7913000 -129.77 75.4807 24.9218 75.4821 155.155 123.703 24.9219 123.702 229.037 GPRESSURE: 7913000 -79.1029 61.2348 43.1646 93.9237 144.113 93.6413 21.4339 164.209 291.184 PRESSAVG: 7913000 1.99595 -3.01628 23.4175 -3.01629 -4.5293 -14.0916 23.4175 -14.0916 4.39031 GPRESSAVG: 7913000 2.31936 -2.97148 23.3601 -2.79534 -4.68122 -13.8883 23.5226 -13.7143 4.31342 TIMING: 7913000 CPU: 20818, 0.00259132/step Wall: 20818, 0.00259132/step, 1.50225 hours remaining, 208.562500 MB of memory in use. ENERGY: 7913000 611.2612 1825.4226 1703.1761 115.8297 -212361.3079 18576.5784 0.0000 0.0000 34463.7357 -155065.3042 298.8874 -189529.0399 -154970.9447 300.2602 84.8074 118.7313 562885.0376 0.6190 0.6505 PRESSURE: 7914000 -72.1583 35.5057 -12.0629 35.5049 50.3255 -30.668 -12.0632 -30.6666 241 GPRESSURE: 7914000 -16.8642 -9.89905 45.561 39.9648 45.6812 -136.086 -61.7507 -10.7338 273.759 PRESSAVG: 7914000 -19.7575 15.0847 64.8092 15.0847 2.34184 -4.61367 64.8093 -4.61369 0.217638 GPRESSAVG: 7914000 -19.8258 15.1224 64.8487 15.0144 2.35339 -4.8539 64.6592 -4.60887 0.151947 TIMING: 7914000 CPU: 20820.6, 0.00258766/step Wall: 20820.6, 0.00258766/step, 1.49941 hours remaining, 208.871094 MB of memory in use. ENERGY: 7914000 591.0578 1823.8201 1720.8517 103.5837 -212339.5328 18430.2816 0.0000 0.0000 34621.8028 -155048.1351 300.2582 -189669.9380 -154954.8298 299.8573 73.0556 100.8585 563335.6607 -5.7327 -5.7735 PRESSURE: 7915000 415.313 -102.407 -48.3903 -102.407 -128.524 29.1149 -48.3892 29.1142 -41.9611 GPRESSURE: 7915000 388.392 -106.697 -121.379 -78.7788 -53.5482 19.5885 -4.92413 74.8703 -13.673 PRESSAVG: 7915000 -7.50943 -11.6848 5.37496 -11.6848 -5.32587 -0.42217 5.37499 -0.422139 11.7377 GPRESSAVG: 7915000 -7.80949 -11.7224 4.77964 -11.3614 -5.5028 -0.456535 5.79744 -0.529008 12.0112 TIMING: 7915000 CPU: 20823.2, 0.00257437/step Wall: 20823.2, 0.00257437/step, 1.49099 hours remaining, 208.871094 MB of memory in use. ENERGY: 7915000 624.8401 1790.8336 1712.1568 108.6922 -212217.3472 18384.9554 0.0000 0.0000 34438.4791 -155157.3899 298.6684 -189595.8690 -155064.1766 300.3049 81.6092 107.0570 562533.5819 -0.3659 -0.4337 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7915000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7915000 WRITING COORDINATES TO RESTART FILE AT STEP 7915000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7915000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7916000 177.196 -59.0479 -74.3953 -59.0467 204.776 176.58 -74.3965 176.58 -17.867 GPRESSURE: 7916000 221.759 -116.313 -85.6939 -59.0662 275.851 278.644 -96.4079 85.4649 -21.8153 PRESSAVG: 7916000 -21.1401 -39.1607 3.92866 -39.1607 15.2671 24.9431 3.92869 24.9431 13.246 GPRESSAVG: 7916000 -21.1028 -38.7063 4.16382 -39.5079 15.2458 24.7442 3.40377 24.5591 13.1522 TIMING: 7916000 CPU: 20825.8, 0.00261747/step Wall: 20825.8, 0.00261747/step, 1.51523 hours remaining, 208.871094 MB of memory in use. ENERGY: 7916000 568.5792 1782.5182 1727.7909 100.9067 -212134.9487 18265.4064 0.0000 0.0000 34675.7209 -155014.0263 300.7258 -189689.7472 -154927.1276 299.8358 121.3681 158.5984 560126.6986 2.4577 2.4317 LDB: ============= START OF LOAD BALANCING ============== 20829.7 LDB: ============== END OF LOAD BALANCING =============== 20829.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20829.7 LDB: ============= START OF LOAD BALANCING ============== 20830 LDB: Largest compute 5827 load 0.019436 is 16.3% of average load 0.119550 LDB: Average compute 0.001344 is 1.1% of average load 0.119550 LDB: TIME 20830 LOAD: AVG 0.11955 MAX 0.164178 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.496 MB LDB: TIME 20830 LOAD: AVG 0.11955 MAX 0.164178 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.613 MB LDB: TIME 20830 LOAD: AVG 0.11955 MAX 0.164178 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.613 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20830 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20830 PRESSURE: 7917000 -178.415 -13.2349 140.737 -13.236 -10.0118 24.2854 140.736 24.2847 -274.227 GPRESSURE: 7917000 -123.283 -16.3628 47.9974 -61.0445 -34.9141 6.90047 195.461 32.4651 -204.259 PRESSAVG: 7917000 19.935 4.42579 -32.3059 4.42582 -5.42458 -10.6125 -32.3059 -10.6125 -21.1518 GPRESSAVG: 7917000 19.9066 4.06143 -31.8624 4.73307 -5.46505 -10.8157 -32.3715 -10.0542 -21.2576 TIMING: 7917000 CPU: 20828.4, 0.00259713/step Wall: 20828.4, 0.00259713/step, 1.50273 hours remaining, 207.343750 MB of memory in use. ENERGY: 7917000 604.5116 1788.2944 1704.5250 110.1124 -211784.5748 17988.6218 0.0000 0.0000 34530.5233 -155057.9865 299.4666 -189588.5097 -154967.5476 300.5807 -154.2179 -120.8187 563001.9646 -2.2138 -2.2720 PRESSURE: 7918000 -179.696 46.2374 110.017 46.237 11.041 7.1035 110.018 7.10368 -308.647 GPRESSURE: 7918000 -153.709 56.9855 234.819 -28.6984 -33.8421 65.769 13.5227 -41.9905 -182.669 PRESSAVG: 7918000 4.249 28.4223 2.02783 28.4223 28.8946 -3.26523 2.02783 -3.26522 -18.1815 GPRESSAVG: 7918000 4.06095 28.715 1.49707 28.4039 29.2366 -3.15983 2.26649 -3.66048 -18.0841 TIMING: 7918000 CPU: 20831, 0.00257872/step Wall: 20831, 0.00257872/step, 1.49136 hours remaining, 207.343750 MB of memory in use. ENERGY: 7918000 594.0270 1787.1943 1732.8218 105.1974 -211995.4277 18010.6401 0.0000 0.0000 34518.9795 -155246.5675 299.3665 -189765.5470 -155150.1104 300.4441 -159.1006 -123.4067 562795.6221 4.9874 5.0712 PRESSURE: 7919000 -80.3417 37.7427 -129.414 37.7413 17.2442 252.369 -129.413 252.369 -73.5938 GPRESSURE: 7919000 -55.1937 -29.2088 -215.499 0.058231 36.8932 236.15 -82.2796 248.63 -17.2394 PRESSAVG: 7919000 6.64779 5.48589 -1.43175 5.48587 -2.79171 -6.13322 -1.43176 -6.13322 2.56685 GPRESSAVG: 7919000 6.85101 5.34943 -1.38993 5.48814 -3.12307 -6.08627 -1.70746 -5.75317 2.82703 TIMING: 7919000 CPU: 20833.6, 0.00258088/step Wall: 20833.6, 0.00258088/step, 1.49189 hours remaining, 207.343750 MB of memory in use. ENERGY: 7919000 635.4683 1738.2902 1706.2707 93.3423 -212175.6948 18289.5442 0.0000 0.0000 34574.9631 -155137.8159 299.8520 -189712.7791 -155038.0384 299.4826 -45.5638 -11.8466 561973.4460 2.1410 2.1850 PRESSURE: 7920000 -109.243 75.684 -120.508 75.6838 -261.787 8.00079 -120.508 8.00126 -234.778 GPRESSURE: 7920000 -64.4123 118.524 -124.156 9.16645 -259.232 35.7256 -72.6287 28.3056 -190.061 PRESSAVG: 7920000 4.76073 -19.0115 -23.0919 -19.0115 24.4341 -2.51017 -23.0919 -2.51021 -37.9549 GPRESSAVG: 7920000 4.93138 -19.5315 -22.8225 -19.2421 24.6365 -3.00764 -22.997 -2.49255 -38.1109 TIMING: 7920000 CPU: 20836.1, 0.00257082/step Wall: 20836.1, 0.00257082/step, 1.48536 hours remaining, 207.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7920000 603.1214 1786.7016 1726.7888 93.8719 -212005.8353 17995.2167 0.0000 0.0000 34401.1422 -155398.9927 298.3445 -189800.1349 -155312.7097 299.6734 -201.9360 -171.2351 562133.5155 -2.9200 -2.8477 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7920000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7920000 WRITING COORDINATES TO RESTART FILE AT STEP 7920000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7920000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 20840.1 LDB: ============== END OF LOAD BALANCING =============== 20840.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20840.1 LDB: ============= START OF LOAD BALANCING ============== 20840.3 LDB: Largest compute 5795 load 0.017960 is 15.0% of average load 0.119598 LDB: Average compute 0.001336 is 1.1% of average load 0.119598 LDB: TIME 20840.3 LOAD: AVG 0.119598 MAX 0.167724 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.789 MB LDB: TIME 20840.3 LOAD: AVG 0.119598 MAX 0.167724 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.789 MB LDB: TIME 20840.3 LOAD: AVG 0.119598 MAX 0.167724 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.789 MB LDB: ============== END OF LOAD BALANCING =============== 20840.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20840.3 PRESSURE: 7921000 68.8283 -64.9652 25.7373 -64.9661 168.719 -70.8948 25.7373 -70.8952 297.443 GPRESSURE: 7921000 81.5635 3.62529 76.5804 -146.486 203.415 -97.8149 -3.53016 -75.2133 347.286 PRESSAVG: 7921000 2.85341 -24.6258 -19.1454 -24.6258 -5.50649 9.27814 -19.1454 9.27812 9.7287 GPRESSAVG: 7921000 3.14867 -24.1711 -18.8705 -24.8434 -5.64697 9.71625 -19.4735 9.11683 9.70934 TIMING: 7921000 CPU: 20838.7, 0.00260873/step Wall: 20838.7, 0.00260873/step, 1.50654 hours remaining, 209.101562 MB of memory in use. ENERGY: 7921000 631.9223 1790.0305 1716.8708 108.2472 -212318.8808 18490.9619 0.0000 0.0000 34385.7082 -155195.1398 298.2107 -189580.8480 -155103.2708 299.7142 178.3301 210.7547 559946.8121 2.3585 2.4037 PRESSURE: 7922000 -114.786 -10.2466 -141.132 -10.2465 141.937 5.12085 -141.131 5.1201 98.6283 GPRESSURE: 7922000 -68.9477 95.1151 -142.248 -5.97452 160.362 -16.7087 -137.729 -9.7142 127.182 PRESSAVG: 7922000 -4.22222 27.8605 6.43257 27.8605 40.2068 4.91869 6.43255 4.91869 -23.9694 GPRESSAVG: 7922000 -4.27497 27.5983 6.3229 27.8164 40.2313 5.05728 6.35838 4.77339 -23.8937 TIMING: 7922000 CPU: 20841.3, 0.00258074/step Wall: 20841.3, 0.00258074/step, 1.48966 hours remaining, 209.171875 MB of memory in use. ENERGY: 7922000 573.3521 1749.8466 1736.5735 97.7546 -211973.2155 18186.1711 0.0000 0.0000 34284.3038 -155345.2137 297.3313 -189629.5175 -155257.2958 299.2387 41.9264 72.8656 562496.0448 4.0051 4.0209 PRESSURE: 7923000 -83.724 125.815 -100.313 125.816 -60.217 -151.309 -100.314 -151.312 -54.5962 GPRESSURE: 7923000 -66.275 60.4799 -210.846 141.594 -11.4097 -35.9486 -163.378 -164.109 -27.9975 PRESSAVG: 7923000 -8.45246 10.4931 22.6875 10.4931 25.9857 21.7074 22.6875 21.7074 -0.866015 GPRESSAVG: 7923000 -8.65224 10.6434 22.5224 10.8626 26.1575 21.9699 22.9143 22.059 -1.05304 TIMING: 7923000 CPU: 20843.9, 0.0025785/step Wall: 20843.9, 0.0025785/step, 1.48765 hours remaining, 209.171875 MB of memory in use. ENERGY: 7923000 626.8778 1862.0213 1714.6817 99.0912 -212471.5837 18266.0847 0.0000 0.0000 34436.4686 -155466.3585 298.6509 -189902.8270 -155378.0001 299.2216 -66.1790 -35.2274 560727.0399 5.5557 5.4841 PRESSURE: 7924000 -247.573 2.32968 23.9234 2.32924 -281.494 -52.1847 23.9236 -52.1849 -19.3549 GPRESSURE: 7924000 -188.761 -0.73965 -87.9156 -13.4077 -243.381 57.104 58.5539 -79.1981 -19.0309 PRESSAVG: 7924000 8.38766 -7.63398 27.9114 -7.63396 1.28005 19.2832 27.9114 19.2832 18.9401 GPRESSAVG: 7924000 8.4606 -7.33158 27.6338 -8.04287 0.894521 19.1962 28.2152 19.5144 19.1232 TIMING: 7924000 CPU: 20846.5, 0.00257705/step Wall: 20846.5, 0.00257705/step, 1.4861 hours remaining, 209.171875 MB of memory in use. ENERGY: 7924000 611.4754 1784.1983 1722.3912 96.6782 -212828.0298 18147.4594 0.0000 0.0000 34440.9573 -156024.8698 298.6898 -190465.8272 -155933.4459 298.4544 -182.8076 -150.3912 561278.1029 9.5359 9.4928 LDB: ============= START OF LOAD BALANCING ============== 20850.4 LDB: ============== END OF LOAD BALANCING =============== 20850.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20850.4 LDB: ============= START OF LOAD BALANCING ============== 20850.7 LDB: Largest compute 5827 load 0.019535 is 16.3% of average load 0.119541 LDB: Average compute 0.001341 is 1.1% of average load 0.119541 LDB: TIME 20850.7 LOAD: AVG 0.119541 MAX 0.165026 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.93 MB LDB: TIME 20850.7 LOAD: AVG 0.119541 MAX 0.165026 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.133 MB LDB: TIME 20850.7 LOAD: AVG 0.119541 MAX 0.165026 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.133 MB LDB: ============== END OF LOAD BALANCING =============== 20850.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20850.7 PRESSURE: 7925000 -120.475 -147.503 31.4067 -147.504 -24.1018 105.063 31.4065 105.062 -76.912 GPRESSURE: 7925000 -117.969 -180.029 68.2453 -63.9954 29.3041 91.8507 -17.5316 114.33 -29.1573 PRESSAVG: 7925000 -6.66436 -16.743 14.7692 -16.743 33.342 32.5711 14.7692 32.571 -15.7946 GPRESSAVG: 7925000 -6.42426 -17.2538 15.4816 -16.3526 33.3812 32.377 13.8413 32.5031 -15.8482 TIMING: 7925000 CPU: 20849.1, 0.00258648/step Wall: 20849.1, 0.00258648/step, 1.49082 hours remaining, 209.609375 MB of memory in use. ENERGY: 7925000 571.1855 1820.7265 1704.7510 107.1949 -212421.4997 18205.8962 0.0000 0.0000 34384.6471 -155627.0985 298.2015 -190011.7456 -155531.5107 297.8112 -73.8297 -39.2739 562127.1082 3.6277 3.7029 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7925000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7925000 WRITING COORDINATES TO RESTART FILE AT STEP 7925000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7925000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7926000 34.6681 -152.056 49.3536 -152.056 155.86 -43.0151 49.3542 -43.0149 -31.9506 GPRESSURE: 7926000 84.3058 -240.602 158.155 -211.233 228.041 -136.261 -7.94986 -43.4646 -59.5995 PRESSAVG: 7926000 19.5978 22.6681 -6.16204 22.6681 -10.305 -2.97919 -6.16203 -2.97921 13.5038 GPRESSAVG: 7926000 19.6582 22.7918 -7.21922 22.3661 -10.0065 -2.63332 -5.67233 -3.49624 13.4256 TIMING: 7926000 CPU: 20851.7, 0.00268486/step Wall: 20851.7, 0.00268486/step, 1.54678 hours remaining, 209.812500 MB of memory in use. ENERGY: 7926000 574.4329 1773.1151 1737.8946 115.5785 -212405.5176 18318.3302 0.0000 0.0000 34385.5531 -155500.6132 298.2093 -189886.1663 -155412.0828 298.2803 52.8592 84.2492 560854.1467 7.5989 7.6924 PRESSURE: 7927000 -14.2758 62.3901 -68.8326 62.3903 144.058 68.3842 -68.8323 68.3825 243.62 GPRESSURE: 7927000 13.7737 41.1836 -145.71 64.1958 156.379 -34.9677 -51.6415 116.636 305.74 PRESSAVG: 7927000 2.83886 -6.58011 -4.7881 -6.58011 16.0598 -13.4051 -4.78812 -13.4051 -9.80587 GPRESSAVG: 7927000 2.96477 -6.10378 -4.18382 -6.39624 15.8914 -13.8893 -5.07062 -12.6855 -9.91864 TIMING: 7927000 CPU: 20854.3, 0.00257525/step Wall: 20854.3, 0.00257525/step, 1.48292 hours remaining, 209.812500 MB of memory in use. ENERGY: 7927000 627.7888 1813.8458 1726.0507 95.4390 -212510.6104 18406.8809 0.0000 0.0000 34648.7952 -155191.8099 300.4923 -189840.6051 -155101.8822 299.9619 124.4674 158.6312 560083.1757 3.0309 2.9792 PRESSURE: 7928000 201.798 75.2768 12.3899 75.2767 121.563 -165.975 12.3906 -165.975 -14.2088 GPRESSURE: 7928000 207.35 83.4848 19.4392 5.1464 169.131 -181.338 45.5687 -150.854 28.4562 PRESSAVG: 7928000 1.65405 -3.61625 -8.83642 -3.61623 26.2327 17.1688 -8.83642 17.1688 -25.772 GPRESSAVG: 7928000 1.67743 -3.6189 -9.02705 -3.96928 26.1278 17.3559 -8.39486 17.2934 -25.5676 TIMING: 7928000 CPU: 20856.9, 0.00257829/step Wall: 20856.9, 0.00257829/step, 1.48395 hours remaining, 209.812500 MB of memory in use. ENERGY: 7928000 587.3512 1725.8521 1721.1160 102.7198 -212693.9103 18334.0923 0.0000 0.0000 34447.9851 -155774.7937 298.7508 -190222.7788 -155673.3684 298.5194 103.0508 134.9788 560744.3342 0.7049 0.7459 LDB: ============= START OF LOAD BALANCING ============== 20860.8 LDB: ============== END OF LOAD BALANCING =============== 20860.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20860.8 LDB: ============= START OF LOAD BALANCING ============== 20861.1 LDB: Largest compute 5827 load 0.020527 is 17.2% of average load 0.119601 LDB: Average compute 0.001342 is 1.1% of average load 0.119601 LDB: TIME 20861.1 LOAD: AVG 0.119601 MAX 0.166606 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.227 MB LDB: TIME 20861.1 LOAD: AVG 0.119601 MAX 0.166606 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.344 MB LDB: TIME 20861.1 LOAD: AVG 0.119601 MAX 0.166606 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.344 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20861.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20861.1 PRESSURE: 7929000 80.2649 -9.29612 -103.012 -9.29618 -198.131 143.996 -103.013 143.996 -27.8714 GPRESSURE: 7929000 55.5171 -5.51211 -72.0002 -96.9931 -121.086 215.613 -173.345 176.479 9.65517 PRESSAVG: 7929000 20.3353 -10.9569 -8.25751 -10.9569 34.4274 -4.01846 -8.25747 -4.01843 -18.0486 GPRESSAVG: 7929000 20.3712 -11.2759 -8.35706 -10.459 34.3961 -3.94726 -8.67305 -4.22079 -18.0213 TIMING: 7929000 CPU: 20859.5, 0.00258911/step Wall: 20859.5, 0.00258911/step, 1.48946 hours remaining, 208.839844 MB of memory in use. ENERGY: 7929000 588.9214 1794.5613 1745.7763 106.4714 -212680.7565 18353.4569 0.0000 0.0000 34547.7991 -155543.7700 299.6164 -190091.5691 -155453.2256 298.4400 -48.5792 -18.6379 562712.0415 12.2380 12.2487 PRESSURE: 7930000 120.126 48.2012 159.982 48.2026 -181.356 -62.2897 159.982 -62.2896 -146.311 GPRESSURE: 7930000 131.301 64.0546 194.553 85.7528 -143.416 -81.6005 154.638 -68.5528 -94.0556 PRESSAVG: 7930000 3.02775 4.92084 -5.07648 4.92085 9.6946 31.3505 -5.07649 31.3504 -12.4594 GPRESSAVG: 7930000 2.84748 5.35367 -5.23037 4.72917 9.79154 31.1692 -4.77849 31.0368 -12.2891 TIMING: 7930000 CPU: 20862.1, 0.00258435/step Wall: 20862.1, 0.00258435/step, 1.486 hours remaining, 209.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7930000 597.1118 1850.3793 1704.3976 102.7726 -212165.6974 18145.1368 0.0000 0.0000 34281.7310 -155484.1682 297.3089 -189765.8992 -155389.9099 299.0615 -69.1802 -35.3900 560826.2194 0.0876 0.1166 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7930000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7930000 WRITING COORDINATES TO RESTART FILE AT STEP 7930000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7930000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7931000 -72.2649 49.0945 -45.7695 49.0929 55.1023 -90.0599 -45.7698 -90.0601 -2.41419 GPRESSURE: 7931000 -30.0694 34.2615 20.4318 29.4963 111.572 -3.0122 -12.9458 -113.686 -4.86384 PRESSAVG: 7931000 -19.2175 -4.50425 15.3832 -4.50429 -1.69821 2.97377 15.3832 2.97379 27.9679 GPRESSAVG: 7931000 -19.2135 -4.86834 15.6352 -4.17922 -1.47331 3.33018 15.51 3.09598 27.6693 TIMING: 7931000 CPU: 20864.7, 0.00262244/step Wall: 20864.7, 0.00262244/step, 1.50718 hours remaining, 209.167969 MB of memory in use. ENERGY: 7931000 581.9223 1775.7435 1712.2028 107.3993 -212137.8919 18154.3699 0.0000 0.0000 34405.4779 -155400.7762 298.3821 -189806.2541 -155311.2664 298.7949 -6.5256 25.5461 561297.2941 2.3507 2.3275 PRESSURE: 7932000 -200.457 -47.3896 -14.5543 -47.3893 -142.623 28.6277 -14.5536 28.6288 195.13 GPRESSURE: 7932000 -152.591 -98.6872 -101.224 -89.577 -90.1806 59.289 3.72175 20.2531 201.885 PRESSAVG: 7932000 -24.4598 4.90105 -15.7275 4.90106 8.46068 -15.8672 -15.7275 -15.8672 26.4774 GPRESSAVG: 7932000 -24.6633 5.32184 -15.7049 4.67586 8.02542 -16.0544 -15.6013 -15.2031 26.8335 TIMING: 7932000 CPU: 20867.3, 0.00257386/step Wall: 20867.3, 0.00257386/step, 1.47854 hours remaining, 209.167969 MB of memory in use. ENERGY: 7932000 619.5046 1823.2930 1721.9620 93.3218 -212302.4130 18426.0476 0.0000 0.0000 34635.1565 -154983.1274 300.3740 -189618.2840 -154889.9913 299.7878 -49.3163 -13.6288 562830.1612 3.4928 3.3986 LDB: ============= START OF LOAD BALANCING ============== 20871.2 LDB: ============== END OF LOAD BALANCING =============== 20871.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20871.2 LDB: ============= START OF LOAD BALANCING ============== 20871.5 LDB: Largest compute 5827 load 0.019653 is 16.4% of average load 0.119567 LDB: Average compute 0.001337 is 1.1% of average load 0.119567 LDB: TIME 20871.5 LOAD: AVG 0.119567 MAX 0.163799 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.355 MB LDB: TIME 20871.5 LOAD: AVG 0.119567 MAX 0.163799 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.383 MB LDB: TIME 20871.5 LOAD: AVG 0.119567 MAX 0.163799 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.383 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20871.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20871.5 PRESSURE: 7933000 -133.357 -98.4048 27.2436 -98.405 146.292 178.744 27.2443 178.745 -107.4 GPRESSURE: 7933000 -103.749 -59.6789 -32.6265 -181.562 174.719 143.324 60.4598 170.801 -58.5126 PRESSAVG: 7933000 -33.2725 9.17236 20.935 9.17236 -18.7629 -8.75941 20.935 -8.7594 45.9124 GPRESSAVG: 7933000 -33.1518 8.99472 20.7998 8.90946 -18.4996 -8.96577 20.6376 -8.97255 45.6153 TIMING: 7933000 CPU: 20869.8, 0.00258343/step Wall: 20869.8, 0.00258343/step, 1.48332 hours remaining, 208.328125 MB of memory in use. ENERGY: 7933000 610.4940 1751.2416 1721.8083 93.1167 -212085.9423 18025.7726 0.0000 0.0000 34509.8597 -155373.6495 299.2874 -189883.5092 -155287.3201 299.5638 -31.4882 4.1527 561068.7971 -2.0410 -2.0120 PRESSURE: 7934000 -128.063 0.987203 -57.5924 0.987892 -17.1684 -77.3225 -57.5921 -77.3228 -147.749 GPRESSURE: 7934000 -102.151 -5.03565 -53.8478 -35.1037 -2.33152 -76.2163 -105.391 -45.895 -103.099 PRESSAVG: 7934000 -55.1548 -17.6191 15.7461 -17.6191 37.4478 -23.4782 15.7461 -23.4782 15.2004 GPRESSAVG: 7934000 -55.1038 -17.2609 15.776 -17.4122 36.8913 -23.657 16.1417 -23.5232 15.5792 TIMING: 7934000 CPU: 20872.4, 0.00256902/step Wall: 20872.4, 0.00256902/step, 1.47433 hours remaining, 208.531250 MB of memory in use. ENERGY: 7934000 605.2405 1823.6515 1704.2154 107.4049 -212100.5362 18114.0505 0.0000 0.0000 34619.5137 -155126.4598 300.2384 -189745.9735 -155028.4856 299.6739 -97.6600 -69.1937 562591.8650 -0.8355 -0.8778 PRESSURE: 7935000 137.627 -150.844 37.233 -150.843 32.8831 51.0164 37.2326 51.0156 -12.1196 GPRESSURE: 7935000 164.559 -173.937 31.5699 -187.033 33.0351 47.7792 60.8491 3.13097 58.5384 PRESSAVG: 7935000 29.6237 -25.7184 1.78398 -25.7184 7.26174 26.7088 1.78395 26.7088 -15.4863 GPRESSAVG: 7935000 29.2773 -26.01 1.76859 -25.567 7.68519 26.7023 1.87437 27.0442 -15.7016 TIMING: 7935000 CPU: 20875, 0.0025803/step Wall: 20875, 0.0025803/step, 1.48009 hours remaining, 208.550781 MB of memory in use. ENERGY: 7935000 615.4488 1810.7551 1707.7372 107.1399 -212475.1570 18332.4698 0.0000 0.0000 34787.8495 -155113.7567 301.6983 -189901.6062 -155019.4599 300.4927 52.7968 85.3776 561675.5434 7.1330 7.0870 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7935000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7935000 WRITING COORDINATES TO RESTART FILE AT STEP 7935000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7935000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7936000 96.7826 105.131 33.739 105.132 -36.7645 -109.604 33.7389 -109.604 -177.185 GPRESSURE: 7936000 115.421 87.1056 32.9032 63.9385 -24.2064 -94.3132 -16.6403 -167.178 -114.945 PRESSAVG: 7936000 11.5051 -23.9106 -7.88891 -23.9106 -24.5709 20.554 -7.88894 20.554 13.421 GPRESSAVG: 7936000 11.5305 -23.9202 -7.82043 -23.9932 -24.7441 20.9054 -8.05604 20.6768 13.5447 TIMING: 7936000 CPU: 20877.6, 0.00258755/step Wall: 20877.6, 0.00258755/step, 1.48353 hours remaining, 208.550781 MB of memory in use. ENERGY: 7936000 610.7771 1817.6428 1734.9443 104.1665 -212618.5922 18260.9458 0.0000 0.0000 34661.9507 -155428.1651 300.6064 -190090.1158 -155332.7218 299.4179 -39.0557 -7.9100 562412.0019 0.1184 0.1103 LDB: ============= START OF LOAD BALANCING ============== 20881.5 LDB: ============== END OF LOAD BALANCING =============== 20881.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20881.5 LDB: ============= START OF LOAD BALANCING ============== 20881.8 LDB: Largest compute 5827 load 0.020746 is 17.3% of average load 0.119604 LDB: Average compute 0.001339 is 1.1% of average load 0.119604 LDB: TIME 20881.8 LOAD: AVG 0.119604 MAX 0.167683 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 210.375 MB LDB: TIME 20881.8 LOAD: AVG 0.119604 MAX 0.167683 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.449 MB LDB: TIME 20881.8 LOAD: AVG 0.119604 MAX 0.167683 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.449 MB LDB: ============== END OF LOAD BALANCING =============== 20881.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20881.8 PRESSURE: 7937000 72.1937 236.011 -40.9083 236.01 -102.162 -24.0858 -40.9082 -24.0876 14.1712 GPRESSURE: 7937000 114.128 221.637 -47.4322 147.098 -46.2951 -72.2256 -25.5489 -3.75696 20.1256 PRESSAVG: 7937000 -1.38033 -1.56629 15.2422 -1.56626 -8.32358 -15.3471 15.2422 -15.347 25.7345 GPRESSAVG: 7937000 -1.43441 -1.30821 15.1665 -1.86759 -8.30333 -15.3288 14.9567 -15.694 25.5255 TIMING: 7937000 CPU: 20880.2, 0.00258154/step Wall: 20880.2, 0.00258154/step, 1.47936 hours remaining, 208.777344 MB of memory in use. ENERGY: 7937000 630.4524 1806.8704 1700.4678 105.3084 -212737.3540 18526.2828 0.0000 0.0000 34306.0289 -155661.9433 297.5197 -189967.9722 -155566.4463 298.7795 -5.2657 29.3194 561736.8675 5.3435 5.2626 PRESSURE: 7938000 -335.291 -44.9117 -8.16047 -44.9111 -399.201 -18.5985 -8.1606 -18.5993 -235.72 GPRESSURE: 7938000 -301.995 55.866 -29.2981 20.7204 -396.401 -13.6676 50.9692 -3.22788 -166.126 PRESSAVG: 7938000 3.50648 19.684 16.652 19.684 -13.6037 9.88734 16.652 9.88733 6.58632 GPRESSAVG: 7938000 3.81696 19.4247 16.5184 20.1821 -13.6212 9.82606 17.2022 9.82608 6.59362 TIMING: 7938000 CPU: 20882.7, 0.0025752/step Wall: 20882.7, 0.0025752/step, 1.47502 hours remaining, 208.980469 MB of memory in use. ENERGY: 7938000 613.6032 1789.2150 1723.1693 106.5218 -212140.8320 17798.8094 0.0000 0.0000 34551.8974 -155557.6159 299.6520 -190109.5133 -155463.9972 298.3604 -323.4041 -288.1740 562709.3056 -1.1703 -1.0702 PRESSURE: 7939000 -63.553 -91.7615 96.5899 -91.7627 -170.583 47.9425 96.5893 47.9418 -137.659 GPRESSURE: 7939000 -30.9486 -64.1254 34.2471 -89.6862 -99.2716 93.7955 20.2636 45.0633 -149.659 PRESSAVG: 7939000 5.46469 -15.1274 -11.0922 -15.1274 -7.31214 -3.88919 -11.0922 -3.88925 -0.481633 GPRESSAVG: 7939000 5.3822 -14.5803 -11.0551 -15.4456 -7.20267 -3.43621 -11.6533 -3.46637 -0.271072 TIMING: 7939000 CPU: 20885.3, 0.00257675/step Wall: 20885.3, 0.00257675/step, 1.47519 hours remaining, 208.980469 MB of memory in use. ENERGY: 7939000 588.2327 1781.7857 1704.7943 98.4268 -212045.1746 17963.6273 0.0000 0.0000 34442.5154 -155465.7925 298.7034 -189908.3079 -155369.0641 298.7520 -123.9316 -93.2931 561083.6558 -0.7764 -0.6972 PRESSURE: 7940000 -120.335 64.3751 -181.491 64.3749 258.711 -134.396 -181.492 -134.395 -197.771 GPRESSURE: 7940000 -96.1879 -3.68671 -240.517 67.5909 294.049 -128.851 -72.6557 -42.8602 -148.942 PRESSAVG: 7940000 -22.9276 13.1285 0.535805 13.1285 6.60063 4.21524 0.535846 4.21528 18.5497 GPRESSAVG: 7940000 -23.0435 12.8906 0.634658 13.0819 6.55377 3.44199 0.532305 4.26894 18.6615 TIMING: 7940000 CPU: 20887.9, 0.00256437/step Wall: 20887.9, 0.00256437/step, 1.46739 hours remaining, 208.980469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7940000 608.8086 1807.6216 1685.7171 96.6639 -212561.0633 18460.9274 0.0000 0.0000 34446.7261 -155454.5985 298.7399 -189901.3246 -155365.7523 298.7947 -19.7983 16.3066 563179.1581 0.7409 0.7239 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7940000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7940000 WRITING COORDINATES TO RESTART FILE AT STEP 7940000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7940000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 20891.9 LDB: ============== END OF LOAD BALANCING =============== 20891.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20891.9 LDB: ============= START OF LOAD BALANCING ============== 20892.1 LDB: Largest compute 5827 load 0.020515 is 17.1% of average load 0.119643 LDB: Average compute 0.001345 is 1.1% of average load 0.119643 LDB: TIME 20892.1 LOAD: AVG 0.119643 MAX 0.162776 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.262 MB LDB: TIME 20892.1 LOAD: AVG 0.119643 MAX 0.162776 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.266 MB LDB: TIME 20892.1 LOAD: AVG 0.119643 MAX 0.162776 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.266 MB LDB: ============== END OF LOAD BALANCING =============== 20892.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20892.1 PRESSURE: 7941000 -82.6351 57.4212 -79.0724 57.4207 -58.4492 15.7045 -79.0723 15.7058 -210.823 GPRESSURE: 7941000 -22.2777 4.8525 -94.0893 41.5593 -43.0699 -28.5421 -71.6668 57.8045 -187.861 PRESSAVG: 7941000 -5.94489 -18.8953 9.66024 -18.8953 -2.05151 -18.4381 9.66025 -18.438 -5.25214 GPRESSAVG: 7941000 -6.11565 -18.9724 9.48154 -18.7271 -2.14646 -18.1795 9.30043 -18.3068 -5.12164 TIMING: 7941000 CPU: 20890.5, 0.00265019/step Wall: 20890.5, 0.00265019/step, 1.51576 hours remaining, 207.160156 MB of memory in use. ENERGY: 7941000 581.0229 1774.2476 1680.2310 93.2029 -212555.1812 18387.2603 0.0000 0.0000 34497.9733 -155541.2431 299.1843 -190039.2164 -155451.0478 298.2560 -117.3023 -84.4030 562873.0779 -4.4162 -4.4612 PRESSURE: 7942000 225.204 29.5058 48.7733 29.5061 -163.113 146.021 48.7734 146.021 -156.179 GPRESSURE: 7942000 246.696 44.1479 46.4465 98.6189 -139.551 185.985 -6.87442 167.112 -107.208 PRESSAVG: 7942000 30.2041 -30.4409 23.0324 -30.4409 -18.3124 7.25692 23.0324 7.25684 18.6964 GPRESSAVG: 7942000 30.3632 -30.7942 23.104 -30.1004 -18.3103 7.39999 22.9348 6.7076 18.572 TIMING: 7942000 CPU: 20893.1, 0.00257288/step Wall: 20893.1, 0.00257288/step, 1.47083 hours remaining, 207.160156 MB of memory in use. ENERGY: 7942000 614.6444 1758.9702 1688.1740 97.3147 -212456.7741 18333.8341 0.0000 0.0000 34396.6349 -155567.2018 298.3055 -189963.8367 -155471.1412 299.0843 -31.3628 -0.0210 562000.5544 10.1960 10.2083 PRESSURE: 7943000 206.277 109.74 -122.569 109.738 -154.953 -9.96997 -122.569 -9.9705 72.6707 GPRESSURE: 7943000 266.144 83.4516 -80.5246 117.723 -72.7889 13.6499 -114.149 44.978 33.8478 PRESSAVG: 7943000 25.5321 21.4869 11.6867 21.487 -16.148 12.151 11.6868 12.151 -6.18553 GPRESSAVG: 7943000 25.3297 21.8517 11.6059 20.926 -16.0482 12.3287 12.1074 12.4192 -6.14229 TIMING: 7943000 CPU: 20895.7, 0.00257326/step Wall: 20895.7, 0.00257326/step, 1.47033 hours remaining, 207.160156 MB of memory in use. ENERGY: 7943000 600.6249 1772.4204 1702.3484 113.9382 -212330.7471 18426.6086 0.0000 0.0000 34122.3705 -155592.4361 295.9269 -189714.8066 -155506.3603 298.4563 41.3315 75.7344 561654.9964 1.0662 1.0464 PRESSURE: 7944000 -150.324 -77.9601 83.4532 -77.9599 -241.957 31.904 83.4531 31.9037 111.485 GPRESSURE: 7944000 -104.88 -99.4054 44.2705 -64.0259 -181.015 19.172 73.1888 -3.06392 109.714 PRESSAVG: 7944000 -14.6117 31.3556 -11.0907 31.3556 -6.30169 -7.85504 -11.0906 -7.85502 10.5193 GPRESSAVG: 7944000 -14.72 31.1358 -11.275 31.649 -6.29046 -8.13781 -11.6285 -7.56466 10.5791 TIMING: 7944000 CPU: 20898.2, 0.0025673/step Wall: 20898.2, 0.0025673/step, 1.46621 hours remaining, 207.179688 MB of memory in use. ENERGY: 7944000 589.9527 1787.1741 1729.4887 112.6051 -212194.9330 18162.6871 0.0000 0.0000 34358.7549 -155454.2704 297.9769 -189813.0253 -155361.1821 298.5026 -93.5988 -58.7269 562959.3141 -3.4647 -3.4771 LDB: ============= START OF LOAD BALANCING ============== 20902.2 LDB: ============== END OF LOAD BALANCING =============== 20902.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20902.2 LDB: ============= START OF LOAD BALANCING ============== 20902.4 LDB: Largest compute 5827 load 0.019488 is 16.3% of average load 0.119600 LDB: Average compute 0.001343 is 1.1% of average load 0.119600 LDB: TIME 20902.4 LOAD: AVG 0.1196 MAX 0.165869 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.941 MB LDB: TIME 20902.4 LOAD: AVG 0.1196 MAX 0.165869 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.969 MB LDB: TIME 20902.4 LOAD: AVG 0.1196 MAX 0.165869 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.969 MB LDB: ============== END OF LOAD BALANCING =============== 20902.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20902.4 PRESSURE: 7945000 -68.4032 -156.172 38.6087 -156.173 -78.5054 -46.3612 38.6086 -46.3622 -159.337 GPRESSURE: 7945000 -31.6471 -196.323 57.7788 -155.576 -18.4826 -94.9236 -4.08841 -31.671 -141.207 PRESSAVG: 7945000 -27.702 -23.7269 2.85997 -23.7269 1.88651 -5.82581 2.85994 -5.82579 24.1261 GPRESSAVG: 7945000 -27.4127 -23.6753 2.76926 -23.8351 1.45495 -5.75844 3.15892 -6.31122 23.9483 TIMING: 7945000 CPU: 20900.8, 0.00258408/step Wall: 20900.8, 0.00258408/step, 1.47508 hours remaining, 208.019531 MB of memory in use. ENERGY: 7945000 618.2840 1796.7533 1720.3555 103.6403 -212076.1443 18201.1662 0.0000 0.0000 34422.6849 -155213.2601 298.5314 -189635.9450 -155119.4340 299.4916 -102.0818 -63.7790 562900.8432 -0.5631 -0.6698 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7945000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7945000 WRITING COORDINATES TO RESTART FILE AT STEP 7945000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7945000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7946000 -112.059 -133.939 163.311 -133.938 33.4734 -9.32104 163.31 -9.31986 -16.4203 GPRESSURE: 7946000 -86.9316 -80.1078 213.245 -163.077 25.5582 -9.83181 121.985 -49.4868 60.0486 PRESSAVG: 7946000 6.32236 0.530062 8.1544 0.530036 19.9666 -9.23288 8.1544 -9.23284 -21.8566 GPRESSAVG: 7946000 6.3679 0.455422 8.02899 0.522204 20.3039 -9.63766 8.23129 -9.0891 -22.0722 TIMING: 7946000 CPU: 20903.5, 0.00266928/step Wall: 20903.5, 0.00266928/step, 1.52297 hours remaining, 208.300781 MB of memory in use. ENERGY: 7946000 646.8958 1802.6916 1708.1169 96.7359 -212245.8848 18102.0779 0.0000 0.0000 34728.8314 -155160.5354 301.1864 -189889.3668 -155068.2196 299.9594 -31.6686 -0.4416 562513.6778 1.4775 1.5332 PRESSURE: 7947000 32.7683 -13.9969 -120.199 -13.9963 -204.204 191.845 -120.199 191.846 -232.094 GPRESSURE: 7947000 76.2675 -56.8089 -147.354 33.9843 -144.596 158.723 -65.1666 129.017 -249.153 PRESSAVG: 7947000 2.50605 3.19247 62.5655 3.19248 8.36592 19.6044 62.5655 19.6044 16.0632 GPRESSAVG: 7947000 2.4854 3.68965 62.8395 2.97687 8.29606 19.6764 62.4346 19.3823 16.1083 TIMING: 7947000 CPU: 20906.1, 0.00258166/step Wall: 20906.1, 0.00258166/step, 1.47226 hours remaining, 208.300781 MB of memory in use. ENERGY: 7947000 626.3492 1745.5744 1732.7223 110.5265 -212225.2000 18170.7367 0.0000 0.0000 34413.3635 -155425.9274 298.4505 -189839.2909 -155324.2225 299.2543 -134.5097 -105.8272 563665.2132 8.9784 8.9632 PRESSURE: 7948000 -191.207 -85.7663 82.5562 -85.7658 107.569 -118.797 82.5561 -118.797 63.0567 GPRESSURE: 7948000 -80.5547 -164.061 151.184 -28.2037 101.662 -157.469 75.6259 -38.0962 54.8859 PRESSAVG: 7948000 -5.00307 -15.4026 20.3692 -15.4026 1.50157 29.4231 20.3692 29.4231 7.87669 GPRESSAVG: 7948000 -5.30136 -15.3266 19.8632 -15.5751 1.44997 29.6098 20.1855 29.3246 8.11345 TIMING: 7948000 CPU: 20908.7, 0.00259846/step Wall: 20908.7, 0.00259846/step, 1.48112 hours remaining, 208.300781 MB of memory in use. ENERGY: 7948000 618.8284 1800.1756 1723.7819 113.2738 -211882.2498 18073.1117 0.0000 0.0000 34382.3018 -155170.7767 298.1812 -189553.0785 -155082.0639 299.2674 -6.8602 25.3311 561026.3429 1.4584 1.4207 LDB: ============= START OF LOAD BALANCING ============== 20912.6 LDB: ============== END OF LOAD BALANCING =============== 20912.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20912.6 LDB: ============= START OF LOAD BALANCING ============== 20912.9 LDB: Largest compute 5795 load 0.018959 is 15.9% of average load 0.119567 LDB: Average compute 0.001338 is 1.1% of average load 0.119567 LDB: TIME 20912.9 LOAD: AVG 0.119567 MAX 0.165432 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.992 MB LDB: TIME 20912.9 LOAD: AVG 0.119567 MAX 0.165432 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.992 MB LDB: TIME 20912.9 LOAD: AVG 0.119567 MAX 0.165432 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.992 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20912.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20912.9 PRESSURE: 7949000 -268.036 71.5956 -61.7026 71.5958 143.454 -102.504 -61.7028 -102.505 -166.014 GPRESSURE: 7949000 -238.616 71.3057 -21.4761 33.5858 135.924 -102.518 -50.2117 -116.377 -89.017 PRESSAVG: 7949000 -33.2934 -17.4283 -2.70052 -17.4283 29.361 -3.63445 -2.70053 -3.63441 8.1093 GPRESSAVG: 7949000 -33.2549 -17.7094 -2.0981 -17.1965 29.6122 -3.34283 -2.75332 -3.77676 7.92891 TIMING: 7949000 CPU: 20911.3, 0.00258901/step Wall: 20911.3, 0.00258901/step, 1.47502 hours remaining, 208.253906 MB of memory in use. ENERGY: 7949000 589.0964 1779.6145 1721.4445 101.8550 -212526.3170 18409.3081 0.0000 0.0000 34594.4858 -155330.5125 300.0213 -189924.9983 -155228.9794 299.2072 -96.8653 -63.9032 564225.9124 1.3923 1.4287 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7950000 WRITING COORDINATES TO RESTART FILE AT STEP 7950000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7950000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7950000 157.378 101.237 -40.8269 101.237 -12.5686 -87.0678 -40.8272 -87.0686 109.415 GPRESSURE: 7950000 206.508 60.7598 -37.0213 163.401 19.5639 -35.7985 -70.7359 -208.12 113.268 PRESSAVG: 7950000 -24.6474 -10.3419 -2.63984 -10.3419 15.9618 -22.9611 -2.63987 -22.9611 20.2836 GPRESSAVG: 7950000 -24.32 -10.3739 -2.69512 -10.0754 15.9559 -23.4413 -2.54999 -22.9989 20.1122 TIMING: 7950000 CPU: 20913.9, 0.00258569/step Wall: 20913.9, 0.00258569/step, 1.47241 hours remaining, 208.398438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7950000 577.6047 1791.0691 1717.6386 113.1982 -212080.5948 18268.4712 0.0000 0.0000 34522.5747 -155090.0383 299.3977 -189612.6130 -154995.6108 299.8052 84.7415 113.1135 560567.0392 3.8660 3.9160 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7950000 PRESSURE: 7951000 288.758 236.259 67.1961 236.259 228.005 -4.46784 67.1961 -4.46922 148.288 GPRESSURE: 7951000 373.098 231.584 145.337 347.728 206.526 42.9143 47.8182 30.7465 186.271 PRESSAVG: 7951000 4.87184 -14.1603 -16.141 -14.1602 7.12595 1.81724 -16.141 1.81719 -15.9079 GPRESSAVG: 7951000 4.78705 -14.0044 -16.2728 -13.9872 6.92134 2.31268 -16.079 1.17061 -15.5204 TIMING: 7951000 CPU: 20916.4, 0.00257269/step Wall: 20916.4, 0.00257269/step, 1.46429 hours remaining, 208.398438 MB of memory in use. ENERGY: 7951000 613.3086 1801.3226 1702.7679 86.6831 -212716.7747 18693.1731 0.0000 0.0000 34584.7531 -155234.7663 299.9369 -189819.5194 -155143.9140 299.5138 221.6839 255.2987 559982.0806 -1.3034 -1.2707 PRESSURE: 7952000 20.9811 -80.7662 162.191 -80.7665 212.764 75.8705 162.189 75.8706 -287.368 GPRESSURE: 7952000 65.0961 -80.7954 156.26 -72.758 237.618 67.6447 128.221 101.161 -243.961 PRESSAVG: 7952000 -6.55194 1.50011 14.8476 1.50009 0.139285 -16.9625 14.8476 -16.9625 19.9636 GPRESSAVG: 7952000 -6.62798 2.01398 15.185 0.890179 0.286391 -16.9915 14.5222 -16.6607 19.86 TIMING: 7952000 CPU: 20919, 0.00257676/step Wall: 20919, 0.00257676/step, 1.46589 hours remaining, 208.398438 MB of memory in use. ENERGY: 7952000 573.9521 1811.0725 1695.6387 96.6208 -211953.6100 18149.7456 0.0000 0.0000 34182.6754 -155443.9050 296.4499 -189626.5804 -155356.4766 298.9934 -17.8743 19.5845 562487.2091 4.5170 4.5061 LDB: ============= START OF LOAD BALANCING ============== 20922.9 LDB: ============== END OF LOAD BALANCING =============== 20922.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20922.9 LDB: ============= START OF LOAD BALANCING ============== 20923.2 LDB: Largest compute 5795 load 0.019440 is 16.3% of average load 0.119505 LDB: Average compute 0.001338 is 1.1% of average load 0.119505 LDB: TIME 20923.2 LOAD: AVG 0.119505 MAX 0.165136 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.645 MB LDB: TIME 20923.2 LOAD: AVG 0.119505 MAX 0.165136 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.852 MB LDB: TIME 20923.2 LOAD: AVG 0.119505 MAX 0.165136 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.852 MB LDB: ============== END OF LOAD BALANCING =============== 20923.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20923.2 PRESSURE: 7953000 -135.285 160.272 2.47036 160.273 -141.685 -14.9592 2.47084 -14.9599 -224.968 GPRESSURE: 7953000 -115.913 111.594 -108.457 183.984 -80.4015 42.882 -35.1204 -33.3188 -210.148 PRESSAVG: 7953000 -11.0803 21.138 29.5166 21.138 24.6809 -0.686258 29.5166 -0.686255 -4.86184 GPRESSAVG: 7953000 -10.7621 20.6842 29.1496 21.2718 24.5964 -1.27908 29.7877 -0.235492 -4.98835 TIMING: 7953000 CPU: 20921.6, 0.00258715/step Wall: 20921.6, 0.00258715/step, 1.47108 hours remaining, 208.453125 MB of memory in use. ENERGY: 7953000 613.6531 1816.6119 1695.0855 109.5206 -211854.4439 17917.0170 0.0000 0.0000 34544.5357 -155158.0202 299.5881 -189702.5559 -155066.1841 299.8237 -167.3124 -135.4876 561980.4479 2.9129 2.9487 PRESSURE: 7954000 2.15237 -32.746 137.457 -32.7463 206.965 -48.8361 137.457 -48.8365 68.0817 GPRESSURE: 7954000 69.7199 -21.1576 102.259 8.67812 218.927 -22.7025 195.07 -29.9966 87.6691 PRESSAVG: 7954000 -3.03988 -1.26364 -2.46183 -1.26361 15.3023 -5.87044 -2.4618 -5.87043 -11.4619 GPRESSAVG: 7954000 -3.29885 -1.26672 -2.03401 -0.938287 15.0864 -6.01922 -2.78536 -5.83998 -11.1706 TIMING: 7954000 CPU: 20924.2, 0.00257286/step Wall: 20924.2, 0.00257286/step, 1.46224 hours remaining, 208.656250 MB of memory in use. ENERGY: 7954000 588.5048 1792.0044 1709.1378 94.8924 -212670.2822 18559.7658 0.0000 0.0000 34512.9846 -155412.9922 299.3145 -189925.9768 -155317.6389 299.3881 92.3997 125.4387 562985.7843 0.2668 0.2057 PRESSURE: 7955000 -59.2572 -140.143 -15.7954 -140.142 87.9869 45.6268 -15.795 45.627 -2.34328 GPRESSURE: 7955000 -49.5668 -150.81 -60.2528 -196.634 62.5844 -8.04138 -33.8576 7.61017 124.448 PRESSAVG: 7955000 -41.2658 -30.7832 11.121 -30.7832 45.0664 -10.4629 11.121 -10.4628 -2.84333 GPRESSAVG: 7955000 -41.2938 -30.8135 10.9936 -30.9511 45.4617 -10.2052 11.0337 -10.7447 -2.99429 TIMING: 7955000 CPU: 20926.7, 0.00256938/step Wall: 20926.7, 0.00256938/step, 1.45955 hours remaining, 208.656250 MB of memory in use. ENERGY: 7955000 612.0690 1802.6197 1711.2146 99.4433 -212323.1831 18191.8265 0.0000 0.0000 34585.6380 -155320.3719 299.9446 -189906.0099 -155231.5438 299.3612 8.7955 45.8217 559790.1558 0.3191 0.3912 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7955000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7955000 WRITING COORDINATES TO RESTART FILE AT STEP 7955000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7955000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7956000 129.23 65.8677 -8.96783 65.8677 -27.2652 160.303 -8.96843 160.304 -48.7438 GPRESSURE: 7956000 122.694 54.8762 32.3853 71.7508 16.2548 140.782 -56.9881 47.29 9.52943 PRESSAVG: 7956000 18.7596 8.0427 10.2099 8.04268 -11.1482 12.9506 10.2099 12.9506 4.28366 GPRESSAVG: 7956000 18.9522 8.27642 9.91877 7.71773 -11.4136 13.0543 10.3273 12.9831 3.92794 TIMING: 7956000 CPU: 20929.4, 0.00263072/step Wall: 20929.4, 0.00263072/step, 1.49366 hours remaining, 208.656250 MB of memory in use. ENERGY: 7956000 612.8920 1820.7782 1697.5677 97.4808 -211993.1398 18054.1446 0.0000 0.0000 34322.3924 -155387.8841 297.6616 -189710.2765 -155300.1127 298.4676 17.7402 49.4926 560508.5102 3.9650 3.8222 LDB: ============= START OF LOAD BALANCING ============== 20933.3 LDB: ============== END OF LOAD BALANCING =============== 20933.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20933.3 LDB: ============= START OF LOAD BALANCING ============== 20933.6 LDB: Largest compute 5838 load 0.019972 is 16.7% of average load 0.119618 LDB: Average compute 0.001340 is 1.1% of average load 0.119618 LDB: TIME 20933.6 LOAD: AVG 0.119618 MAX 0.166586 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.93 MB LDB: TIME 20933.6 LOAD: AVG 0.119618 MAX 0.166586 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.004 MB LDB: TIME 20933.6 LOAD: AVG 0.119618 MAX 0.166586 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.004 MB LDB: ============== END OF LOAD BALANCING =============== 20933.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20933.6 PRESSURE: 7957000 286.836 -40.7883 -15.0189 -40.7885 -179.401 -242.557 -15.0183 -242.557 -14.3232 GPRESSURE: 7957000 304.523 -84.4984 -54.1442 -10.6585 -132.192 -280.485 -0.107459 -205.481 13.1495 PRESSAVG: 7957000 -6.47345 -47.4697 13.4204 -47.4697 6.65517 13.8532 13.4203 13.8532 6.6702 GPRESSAVG: 7957000 -6.51261 -48.4315 13.7262 -46.924 6.25057 13.6657 13.5367 14.0043 7.01017 TIMING: 7957000 CPU: 20932, 0.00258971/step Wall: 20932, 0.00258971/step, 1.46966 hours remaining, 206.964844 MB of memory in use. ENERGY: 7957000 619.4466 1827.6462 1712.8624 100.4246 -212486.4993 18208.2090 0.0000 0.0000 34645.7990 -155372.1115 300.4663 -190017.9106 -155281.9808 298.9885 31.0373 61.8269 561599.8443 2.2840 2.2494 PRESSURE: 7958000 -66.9434 159.728 -11.9425 159.728 96.6736 61.2927 -11.9431 61.2924 140.701 GPRESSURE: 7958000 30.7372 197.301 -13.0517 174.504 109.72 105.088 -15.8185 -56.5728 133.44 PRESSAVG: 7958000 4.42566 15.9477 -23.0949 15.9477 -8.99856 -20.1545 -23.0949 -20.1545 -7.15243 GPRESSAVG: 7958000 4.37795 16.4969 -23.2163 15.1807 -8.45144 -20.249 -23.3303 -20.4654 -7.22259 TIMING: 7958000 CPU: 20934.5, 0.00256367/step Wall: 20934.5, 0.00256367/step, 1.45417 hours remaining, 207.167969 MB of memory in use. ENERGY: 7958000 592.1457 1734.1834 1715.0074 119.8979 -213202.2175 18700.7689 0.0000 0.0000 34435.9922 -155904.2220 298.6468 -190340.2142 -155805.0118 298.8642 56.8103 91.2990 562968.5218 -3.9084 -3.7654 PRESSURE: 7959000 -208.724 -13.4455 -31.107 -13.4456 -60.3157 -55.4803 -31.1059 -55.4794 -285.212 GPRESSURE: 7959000 -132.595 -16.2734 -8.02414 -7.08385 -30.9376 -60.2903 34.8052 25.3181 -294.858 PRESSAVG: 7959000 -6.22681 -3.93594 -3.6381 -3.93594 9.49866 10.7306 -3.6381 10.7306 11.6202 GPRESSAVG: 7959000 -6.19273 -4.17464 -3.94645 -3.77322 9.4703 11.0402 -3.74366 10.7817 11.6885 TIMING: 7959000 CPU: 20937.1, 0.00256632/step Wall: 20937.1, 0.00256632/step, 1.45496 hours remaining, 207.167969 MB of memory in use. ENERGY: 7959000 629.9740 1768.3952 1675.1100 103.2311 -212410.7367 18184.8352 0.0000 0.0000 34201.5179 -155847.6732 296.6133 -190049.1911 -155750.6433 298.4981 -184.7507 -152.7968 563146.9946 4.9640 4.9887 PRESSURE: 7960000 66.4113 46.2986 -31.8609 46.298 -22.2214 -32.1994 -31.8618 -32.1983 -28.4303 GPRESSURE: 7960000 87.0056 72.4788 35.6356 93.4308 -6.88452 -68.7076 -122.192 1.52495 35.4318 PRESSAVG: 7960000 21.8841 8.43945 -8.57664 8.43948 -36.4885 -26.652 -8.57665 -26.6521 7.53701 GPRESSAVG: 7960000 21.6486 8.54783 -7.99944 8.58194 -36.4837 -26.686 -8.6762 -27.0244 7.69304 TIMING: 7960000 CPU: 20939.6, 0.00256334/step Wall: 20939.6, 0.00256334/step, 1.45256 hours remaining, 207.167969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7960000 606.7098 1819.7323 1726.7419 89.9991 -212418.2738 18310.9354 0.0000 0.0000 34580.1443 -155284.0110 299.8969 -189864.1553 -155186.8112 298.6176 5.2532 38.5176 561953.3597 -2.3558 -2.3807 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7960000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7960000 WRITING COORDINATES TO RESTART FILE AT STEP 7960000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7960000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 20943.6 LDB: ============== END OF LOAD BALANCING =============== 20943.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20943.6 LDB: ============= START OF LOAD BALANCING ============== 20943.9 LDB: Largest compute 5838 load 0.019454 is 16.3% of average load 0.119638 LDB: Average compute 0.001334 is 1.1% of average load 0.119638 LDB: TIME 20943.9 LOAD: AVG 0.119638 MAX 0.164533 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.141 MB LDB: TIME 20943.9 LOAD: AVG 0.119638 MAX 0.164533 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.258 MB LDB: TIME 20943.9 LOAD: AVG 0.119638 MAX 0.164533 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.258 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20943.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20943.9 PRESSURE: 7961000 -177.496 -14.2711 -29.677 -14.2718 131.322 64.3069 -29.6782 64.3081 32.3201 GPRESSURE: 7961000 -100.713 -135.12 -28.0749 -37.202 107.018 78.5836 -54.8825 13.5339 83.8006 PRESSAVG: 7961000 9.12807 -12.2258 -7.23266 -12.2258 -6.44104 7.21869 -7.23267 7.21873 -6.69441 GPRESSAVG: 7961000 9.00233 -12.6281 -7.80739 -12.1886 -6.08203 7.42687 -6.86734 7.28957 -6.74258 TIMING: 7961000 CPU: 20942.3, 0.00263671/step Wall: 20942.3, 0.00263671/step, 1.4934 hours remaining, 209.156250 MB of memory in use. ENERGY: 7961000 634.4655 1800.8240 1702.6276 105.0828 -212487.2825 18338.2487 0.0000 0.0000 34680.3094 -155225.7245 300.7656 -189906.0339 -155136.1207 299.8889 -4.6182 30.0353 561359.6949 -1.3358 -1.2741 PRESSURE: 7962000 -152.288 -3.10791 -17.3985 -3.10704 24.2528 23.7982 -17.3989 23.8003 -268.442 GPRESSURE: 7962000 -103.135 -9.99347 -78.3492 -42.4909 15.9646 -109.496 47.6087 57.5689 -192.988 PRESSAVG: 7962000 -42.447 1.68006 -10.0514 1.68005 11.5057 39.7615 -10.0514 39.7615 49.4561 GPRESSAVG: 7962000 -42.182 2.2031 -9.91772 1.84435 11.4191 39.8764 -10.1544 39.7137 49.4381 TIMING: 7962000 CPU: 20944.8, 0.00256434/step Wall: 20944.8, 0.00256434/step, 1.4517 hours remaining, 209.203125 MB of memory in use. ENERGY: 7962000 607.0459 1759.3154 1719.7348 104.3875 -212162.9167 18102.1427 0.0000 0.0000 34659.8049 -155210.4855 300.5878 -189870.2903 -155110.2485 300.0438 -132.1591 -93.3860 560908.6703 6.1716 6.2251 PRESSURE: 7963000 170.041 255.197 45.621 255.196 113.478 -18.5245 45.6222 -18.5244 27.8336 GPRESSURE: 7963000 166.914 294.497 86.8185 185.952 208.509 -90.7252 18.6085 46.5859 32.9141 PRESSAVG: 7963000 14.0763 -12.6087 -6.87235 -12.6087 -13.6192 20.2189 -6.87231 20.2189 -13.2314 GPRESSAVG: 7963000 14.3267 -12.7587 -6.496 -12.5034 -13.8245 19.805 -7.22503 20.5995 -13.2898 TIMING: 7963000 CPU: 20947.4, 0.00257877/step Wall: 20947.4, 0.00257877/step, 1.45915 hours remaining, 209.203125 MB of memory in use. ENERGY: 7963000 567.8326 1759.4021 1696.6070 108.9574 -212154.8179 18171.6015 0.0000 0.0000 34640.9476 -155209.4697 300.4243 -189850.4174 -155111.5485 299.6129 103.7840 136.1123 560728.4303 -4.2581 -4.2626 PRESSURE: 7964000 83.4698 79.2823 -43.3009 79.2825 -396.025 -255.087 -43.3009 -255.087 33.7058 GPRESSURE: 7964000 116.324 94.6497 -72.1203 75.748 -371.1 -186.212 37.9984 -218.901 72.0719 PRESSAVG: 7964000 -8.4806 5.44527 -6.65019 5.44529 3.9723 22.4765 -6.65015 22.4766 9.26337 GPRESSAVG: 7964000 -8.8875 5.78121 -6.28214 5.30902 4.08146 22.598 -6.92255 22.0799 9.35653 TIMING: 7964000 CPU: 20950, 0.00257226/step Wall: 20950, 0.00257226/step, 1.45476 hours remaining, 209.203125 MB of memory in use. ENERGY: 7964000 594.5592 1793.9452 1723.2471 100.9611 -211823.9447 18130.4474 0.0000 0.0000 34637.1892 -154843.5956 300.3917 -189480.7848 -154751.0047 300.0661 -92.9499 -60.9013 562745.1318 1.5850 1.5168 LDB: ============= START OF LOAD BALANCING ============== 20953.9 LDB: ============== END OF LOAD BALANCING =============== 20953.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20953.9 LDB: ============= START OF LOAD BALANCING ============== 20954.2 LDB: Largest compute 5838 load 0.021096 is 17.6% of average load 0.119665 LDB: Average compute 0.001344 is 1.1% of average load 0.119665 LDB: TIME 20954.2 LOAD: AVG 0.119665 MAX 0.163785 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.867 MB LDB: TIME 20954.2 LOAD: AVG 0.119665 MAX 0.163785 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.07 MB LDB: TIME 20954.2 LOAD: AVG 0.119665 MAX 0.163785 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.07 MB LDB: ============== END OF LOAD BALANCING =============== 20954.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20954.2 PRESSURE: 7965000 170.748 -37.1059 176.622 -37.1052 249.518 -175.39 176.623 -175.39 311.009 GPRESSURE: 7965000 184.44 -41.2863 193.91 -7.63663 324.382 -247.769 224.812 -93.4161 327.633 PRESSAVG: 7965000 8.71415 5.51137 27.6223 5.51135 30.2989 -6.92442 27.6222 -6.92444 -18.9363 GPRESSAVG: 7965000 9.00172 5.07083 27.6091 5.63381 30.3435 -7.16136 27.9641 -6.74606 -19.1802 TIMING: 7965000 CPU: 20952.6, 0.00258277/step Wall: 20952.6, 0.00258277/step, 1.45998 hours remaining, 208.328125 MB of memory in use. ENERGY: 7965000 559.2394 1812.0690 1727.6760 103.5974 -212337.6906 18275.7244 0.0000 0.0000 34703.5510 -155155.8334 300.9672 -189859.3844 -155053.1849 299.8032 243.7581 278.8182 559644.5515 6.6922 6.7217 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7965000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7965000 WRITING COORDINATES TO RESTART FILE AT STEP 7965000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7965000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7966000 -85.1291 -76.6893 131.896 -76.6894 28.0192 -256.177 131.897 -256.178 -48.4741 GPRESSURE: 7966000 -62.8444 -51.6176 71.0899 -49.2249 47.7259 -162.87 163.759 -288.563 2.16329 PRESSAVG: 7966000 -10.3563 5.82317 28.12 5.82315 12.0695 -4.94422 28.12 -4.94422 5.78755 GPRESSAVG: 7966000 -10.4414 5.25327 27.7657 6.11182 12.0955 -4.40661 27.7706 -4.90342 5.98902 TIMING: 7966000 CPU: 20955.2, 0.00259052/step Wall: 20955.2, 0.00259052/step, 1.46364 hours remaining, 208.734375 MB of memory in use. ENERGY: 7966000 618.3742 1831.4044 1728.5699 111.1723 -211923.0241 18091.2660 0.0000 0.0000 34640.8474 -154901.3899 300.4234 -189542.2373 -154809.3768 300.1592 -35.1947 -4.3184 562558.6646 2.5003 2.5477 PRESSURE: 7967000 116.438 -37.3502 2.14341 -37.3498 45.0723 163.491 2.14353 163.493 -115.103 GPRESSURE: 7967000 86.8241 -8.02559 -44.7847 7.81705 151.318 94.0503 -46.2958 189.938 -96.7825 PRESSAVG: 7967000 23.2294 -21.3832 -8.59648 -21.3832 -3.09366 1.77598 -8.59646 1.77605 -10.3342 GPRESSAVG: 7967000 23.3454 -20.6006 -8.32425 -21.9293 -3.13329 1.14191 -8.32866 1.60749 -10.4096 TIMING: 7967000 CPU: 20957.7, 0.00256995/step Wall: 20957.7, 0.00256995/step, 1.45131 hours remaining, 208.734375 MB of memory in use. ENERGY: 7967000 611.8260 1776.2421 1717.1473 114.4377 -212475.9205 18190.1628 0.0000 0.0000 34673.2121 -155392.8925 300.7041 -190066.1046 -155306.0388 300.3228 15.4692 47.1198 561362.2887 3.2672 3.2675 PRESSURE: 7968000 -313.233 88.0378 159.576 88.0382 -248.444 -0.940716 159.576 -0.940691 -286.105 GPRESSURE: 7968000 -255.488 57.3524 191.3 72.249 -238.581 -4.75869 170.818 50.6695 -262.58 PRESSAVG: 7968000 28.0716 -11.2452 39.0222 -11.2452 2.05182 3.93972 39.0222 3.9397 -29.3357 GPRESSAVG: 7968000 27.8276 -11.8051 38.6873 -11.1899 2.09286 4.15515 39.1145 4.17256 -29.1826 TIMING: 7968000 CPU: 20960.3, 0.00256944/step Wall: 20960.3, 0.00256944/step, 1.45031 hours remaining, 208.734375 MB of memory in use. ENERGY: 7968000 591.2739 1779.2663 1693.3236 124.0131 -211954.7718 17968.6568 0.0000 0.0000 34449.7635 -155348.4746 298.7662 -189798.2381 -155257.0610 299.0303 -282.5939 -252.2160 563033.9777 0.2626 0.2460 LDB: ============= START OF LOAD BALANCING ============== 20964.2 LDB: ============== END OF LOAD BALANCING =============== 20964.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20964.2 LDB: ============= START OF LOAD BALANCING ============== 20964.5 LDB: Largest compute 5838 load 0.021836 is 18.3% of average load 0.119605 LDB: Average compute 0.001340 is 1.1% of average load 0.119605 LDB: TIME 20964.5 LOAD: AVG 0.119605 MAX 0.163353 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.043 MB LDB: TIME 20964.5 LOAD: AVG 0.119605 MAX 0.163353 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.188 MB LDB: TIME 20964.5 LOAD: AVG 0.119605 MAX 0.163353 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.188 MB LDB: ============== END OF LOAD BALANCING =============== 20964.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20964.5 PRESSURE: 7969000 -164.936 39.8643 -17.9215 39.8663 -42.6307 -40.3466 -17.9215 -40.3468 -26.5193 GPRESSURE: 7969000 -93.7285 -2.64418 -55.4098 18.1322 -7.26446 49.0625 -9.14001 35.3553 -41.2748 PRESSAVG: 7969000 -6.86453 7.39753 32.8414 7.39751 -0.381228 17.4912 32.8414 17.4912 22.7536 GPRESSAVG: 7969000 -6.68806 7.61481 33.0764 7.59379 -0.390834 17.806 32.8271 17.1566 22.6014 TIMING: 7969000 CPU: 20962.9, 0.00257947/step Wall: 20962.9, 0.00257947/step, 1.45525 hours remaining, 208.328125 MB of memory in use. ENERGY: 7969000 606.6773 1763.7884 1726.7633 104.9863 -212574.1853 18344.2177 0.0000 0.0000 34575.9726 -155451.7798 299.8608 -190027.7524 -155356.3225 298.8756 -78.0288 -47.4226 562727.5075 5.1693 5.1742 PRESSURE: 7970000 -158.605 12.4506 77.183 12.4505 -209.683 1.01161 77.1832 1.0102 172.402 GPRESSURE: 7970000 -124.051 16.3408 134.064 -33.0864 -148.512 83.3718 20.3789 19.087 177.607 PRESSAVG: 7970000 10.5123 -16.48 -8.31752 -16.48 10.6431 23.702 -8.31753 23.702 -16.084 GPRESSAVG: 7970000 10.6207 -15.8189 -8.25527 -16.9773 10.4749 23.5094 -8.4548 23.5774 -15.7434 TIMING: 7970000 CPU: 20965.5, 0.00256595/step Wall: 20965.5, 0.00256595/step, 1.44691 hours remaining, 208.328125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7970000 584.4646 1753.5827 1711.1652 99.9941 -212312.0018 18313.5315 0.0000 0.0000 34531.1503 -155318.1134 299.4720 -189849.2638 -155226.7195 299.0872 -65.2949 -31.6520 562989.6110 1.6905 1.7841 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7970000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7970000 WRITING COORDINATES TO RESTART FILE AT STEP 7970000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7970000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7971000 76.3444 -25.4533 -111.871 -25.4524 142.617 -10.8944 -111.872 -10.8956 64.5158 GPRESSURE: 7971000 119.138 11.4934 -120.968 -75.4691 141.99 47.2926 -53.171 13.9411 98.8886 PRESSAVG: 7971000 7.00162 17.8114 1.24921 17.8114 0.187975 -25.0252 1.24921 -25.0251 -20.698 GPRESSAVG: 7971000 7.31548 17.4026 1.23649 17.9601 0.0550529 -25.6731 1.34371 -24.7064 -20.9023 TIMING: 7971000 CPU: 20968.1, 0.00266469/step Wall: 20968.1, 0.00266469/step, 1.50185 hours remaining, 208.394531 MB of memory in use. ENERGY: 7971000 601.9780 1789.3882 1707.2538 93.0875 -212711.1637 18596.0317 0.0000 0.0000 34530.3161 -155393.1084 299.4648 -189923.4245 -155301.3485 298.8401 94.4924 120.0055 563728.9421 -4.5028 -4.5106 PRESSURE: 7972000 -155.859 -52.3796 70.1547 -52.3796 96.1554 -112.606 70.1542 -112.607 -186.218 GPRESSURE: 7972000 -132.593 -60.001 76.0976 -76.2243 99.5084 -95.6759 52.8701 -62.6525 -114.05 PRESSAVG: 7972000 2.49124 22.8778 13.9954 22.8778 -39.0054 5.96352 13.9953 5.96349 28.2313 GPRESSAVG: 7972000 2.05193 22.9477 14.1264 23.0382 -38.7046 5.9427 13.7749 6.04393 28.2996 TIMING: 7972000 CPU: 20970.7, 0.00257098/step Wall: 20970.7, 0.00257098/step, 1.44832 hours remaining, 208.394531 MB of memory in use. ENERGY: 7972000 621.9051 1810.8127 1717.1705 111.3500 -212253.4069 18166.6275 0.0000 0.0000 34351.0850 -155474.4561 297.9104 -189825.5411 -155379.9654 298.7639 -81.9739 -49.0450 562039.6079 -2.7610 -2.7844 LDB: ============= START OF LOAD BALANCING ============== 20974.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 20974.6 LDB: =============== DONE WITH MIGRATION ================ 20974.6 LDB: ============= START OF LOAD BALANCING ============== 20974.9 LDB: Largest compute 5838 load 0.019845 is 16.6% of average load 0.119619 LDB: Average compute 0.001336 is 1.1% of average load 0.119619 LDB: TIME 20974.9 LOAD: AVG 0.119619 MAX 0.166495 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.945 MB LDB: TIME 20974.9 LOAD: AVG 0.119619 MAX 0.166495 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.945 MB LDB: TIME 20974.9 LOAD: AVG 0.119619 MAX 0.166495 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.945 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20974.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20974.9 PRESSURE: 7973000 0.259261 2.69259 -226.764 2.69127 114.119 38.6184 -226.764 38.6198 58.706 GPRESSURE: 7973000 -5.43271 -68.8467 -189.083 5.3514 180.504 46.5948 -269.033 61.6287 101.91 PRESSAVG: 7973000 22.92 -20.3173 -25.7265 -20.3173 -54.8613 26.009 -25.7266 26.0091 20.725 GPRESSAVG: 7973000 23.2536 -20.5794 -26.0438 -20.616 -54.9343 26.1465 -25.3135 26.0439 20.6183 TIMING: 7973000 CPU: 20973.3, 0.00258019/step Wall: 20973.3, 0.00258019/step, 1.45279 hours remaining, 209.097656 MB of memory in use. ENERGY: 7973000 613.6427 1776.7632 1706.9294 103.5214 -212457.0748 18516.7192 0.0000 0.0000 34513.5257 -155225.9732 299.3192 -189739.4990 -155132.4279 299.4840 57.6948 92.3272 561617.3438 -3.7388 -3.6875 PRESSURE: 7974000 -148.18 -80.4993 -127.213 -80.499 -114.273 74.4337 -127.212 74.4342 -40.3194 GPRESSURE: 7974000 -161.363 -184.474 -115.09 -35.7267 -82.6045 -23.1922 -150.347 79.8972 29.9121 PRESSAVG: 7974000 -0.449629 -11.3224 -35.938 -11.3224 -14.8675 -17.5246 -35.938 -17.5246 12.1821 GPRESSAVG: 7974000 -0.614326 -10.7937 -35.6786 -11.4324 -14.9889 -17.8082 -36.5813 -17.3867 12.4112 TIMING: 7974000 CPU: 20975.8, 0.00257332/step Wall: 20975.8, 0.00257332/step, 1.44821 hours remaining, 209.300781 MB of memory in use. ENERGY: 7974000 609.3684 1793.7717 1711.5840 104.3444 -212072.4850 18077.4529 0.0000 0.0000 34517.5809 -155258.3826 299.3544 -189775.9636 -155166.5564 299.9748 -100.9241 -71.3518 562289.1747 -1.0450 -1.0640 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7975000 WRITING COORDINATES TO RESTART FILE AT STEP 7975000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7975000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7975000 137.239 24.5459 -60.9858 24.5453 108.262 -125.64 -60.9862 -125.639 87.2811 GPRESSURE: 7975000 174.499 73.0419 -23.8221 12.8791 126.092 -151.792 -75.5442 -107.298 135.73 PRESSAVG: 7975000 -1.76583 3.19384 -39.2259 3.19383 12.6193 -10.9414 -39.2259 -10.9414 -24.3123 GPRESSAVG: 7975000 -1.87085 2.72485 -39.3874 4.02413 13.0598 -10.8818 -38.9028 -10.8911 -24.5997 TIMING: 7975000 CPU: 20978.5, 0.00261533/step Wall: 20978.5, 0.00261534/step, 1.47113 hours remaining, 209.300781 MB of memory in use. ENERGY: 7975000 606.7198 1768.9765 1702.8177 94.3191 -212780.0575 18581.2451 0.0000 0.0000 34501.3503 -155524.6290 299.2136 -190025.9794 -155434.5907 299.0924 110.9276 145.4403 561576.8053 -4.4863 -4.4703 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7975000 PRESSURE: 7976000 -173.016 14.6726 -176.782 14.6733 -37.9209 -88.2275 -176.782 -88.2278 85.3385 GPRESSURE: 7976000 -160.989 98.3036 -186.931 -14.1103 65.2669 -146.103 -224 -128.654 67.8103 PRESSAVG: 7976000 -14.9564 13.6565 -31.1836 13.6565 -27.3292 1.66012 -31.1835 1.66009 27.4674 GPRESSAVG: 7976000 -14.4317 13.92 -31.3468 13.711 -27.5176 1.68291 -31.1159 1.5553 27.5935 TIMING: 7976000 CPU: 20981, 0.00257791/step Wall: 20981, 0.00257791/step, 1.44936 hours remaining, 209.300781 MB of memory in use. ENERGY: 7976000 610.4152 1797.7855 1687.0262 101.8935 -212331.9709 18207.7320 0.0000 0.0000 34554.1309 -155372.9875 299.6713 -189927.1184 -155277.7584 298.6385 -41.8660 -9.3038 561252.4889 -4.9394 -4.7853 LDB: ============= START OF LOAD BALANCING ============== 20985 LDB: ============== END OF LOAD BALANCING =============== 20985 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20985 LDB: ============= START OF LOAD BALANCING ============== 20985.2 LDB: Largest compute 5838 load 0.020987 is 17.6% of average load 0.119583 LDB: Average compute 0.001343 is 1.1% of average load 0.119583 LDB: TIME 20985.2 LOAD: AVG 0.119583 MAX 0.164426 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.617 MB LDB: TIME 20985.2 LOAD: AVG 0.119583 MAX 0.164426 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.617 MB LDB: TIME 20985.2 LOAD: AVG 0.119583 MAX 0.164426 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.617 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20985.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20985.2 PRESSURE: 7977000 -22.9058 -80.5269 40.8892 -80.5271 -0.295651 3.67482 40.8885 3.67422 -133.194 GPRESSURE: 7977000 16.7999 -66.474 75.1788 -84.8764 4.15642 60.986 105.791 62.3935 -80.8698 PRESSAVG: 7977000 12.3854 10.4566 -15.3241 10.4566 0.918764 -21.2716 -15.3242 -21.2716 -2.583 GPRESSAVG: 7977000 12.5269 9.86189 -15.4117 10.6844 0.81717 -20.9893 -15.4606 -21.1342 -2.55289 TIMING: 7977000 CPU: 20983.6, 0.00258726/step Wall: 20983.6, 0.00258726/step, 1.4539 hours remaining, 207.941406 MB of memory in use. ENERGY: 7977000 604.5093 1773.1865 1723.0853 111.0837 -212304.2052 18245.9303 0.0000 0.0000 34493.2675 -155353.1426 299.1435 -189846.4101 -155264.1620 298.9786 -52.1319 -19.9711 561268.5473 3.5737 3.5971 PRESSURE: 7978000 -39.9767 -140.178 -31.3351 -140.178 -62.3698 111.912 -31.3353 111.914 75.713 GPRESSURE: 7978000 -17.0087 -138.998 -20.5943 -104.018 -49.5721 168.909 -70.6571 -20.5849 123.009 PRESSAVG: 7978000 5.63091 -16.1073 14.3471 -16.1073 34.1256 -12.25 14.3471 -12.25 -31.0321 GPRESSAVG: 7978000 5.45724 -15.9307 14.3621 -16.5556 34.3142 -12.3371 14.0024 -12.3155 -31.0443 TIMING: 7978000 CPU: 20986.2, 0.00257249/step Wall: 20986.2, 0.00257249/step, 1.44488 hours remaining, 208.144531 MB of memory in use. ENERGY: 7978000 627.6982 1814.2926 1735.5163 93.7855 -212345.0227 18248.0174 0.0000 0.0000 34362.7380 -155462.9749 298.0115 -189825.7128 -155375.3528 298.7558 -8.8778 18.8093 562427.0110 2.9081 2.9090 PRESSURE: 7979000 -8.78868 -172.549 132.398 -172.55 101.955 85.5496 132.397 85.5489 -61.9213 GPRESSURE: 7979000 52.5042 -158.333 126.301 -165.142 114.556 134.626 162.626 104.35 -38.8866 PRESSAVG: 7979000 2.76009 -5.79347 -10.2897 -5.79348 -23.6573 -4.49425 -10.2897 -4.49427 26.1067 GPRESSAVG: 7979000 2.67844 -4.87273 -10.7476 -5.90383 -23.62 -4.77655 -9.84051 -4.33895 26.3136 TIMING: 7979000 CPU: 20988.8, 0.0025727/step Wall: 20988.8, 0.0025727/step, 1.44428 hours remaining, 208.144531 MB of memory in use. ENERGY: 7979000 587.4922 1738.7306 1734.7007 107.0068 -211948.8345 18077.0388 0.0000 0.0000 34489.3761 -155214.4893 299.1098 -189703.8654 -155121.1320 299.4875 10.4148 42.7244 561287.6135 1.7365 1.7907 PRESSURE: 7980000 -83.2121 105.351 -105.204 105.352 213.257 62.1111 -105.204 62.1105 224.594 GPRESSURE: 7980000 -40.69 112.101 -156.414 44.0622 249.465 20.5319 -95.0023 71.9699 238.973 PRESSAVG: 7980000 44.2242 -19.8899 -4.61002 -19.8899 -39.273 -13.1332 -4.61004 -13.1332 -3.20627 GPRESSAVG: 7980000 44.0379 -20.2082 -4.22731 -19.7106 -39.0536 -12.8197 -4.93595 -13.3925 -3.42884 TIMING: 7980000 CPU: 20991.3, 0.0025768/step Wall: 20991.3, 0.0025768/step, 1.44587 hours remaining, 208.144531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7980000 601.2928 1784.4569 1684.2963 88.0297 -212228.8574 18397.7400 0.0000 0.0000 34430.5743 -155242.4674 298.5998 -189673.0417 -155146.5949 299.6340 118.2131 149.2491 561792.3821 0.5816 0.5185 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7980000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7980000 WRITING COORDINATES TO RESTART FILE AT STEP 7980000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7980000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 20995.3 LDB: ============== END OF LOAD BALANCING =============== 20995.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20995.3 LDB: ============= START OF LOAD BALANCING ============== 20995.5 LDB: Largest compute 5838 load 0.024155 is 20.2% of average load 0.119587 LDB: Average compute 0.001349 is 1.1% of average load 0.119587 LDB: TIME 20995.6 LOAD: AVG 0.119587 MAX 0.163742 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.645 MB LDB: TIME 20995.6 LOAD: AVG 0.119587 MAX 0.163742 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.664 MB LDB: TIME 20995.6 LOAD: AVG 0.119587 MAX 0.163742 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.664 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 20995.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20995.6 PRESSURE: 7981000 -72.8056 -60.215 -80.5371 -60.2152 -244.54 120.377 -80.5379 120.376 121.292 GPRESSURE: 7981000 41.6148 51.8632 -49.5394 -124.992 -307.497 132.097 -31.0227 169.415 177.489 PRESSAVG: 7981000 -17.1542 20.1764 4.31334 20.1764 20.902 6.47165 4.31334 6.47162 -16.6151 GPRESSAVG: 7981000 -17.2108 19.9061 4.15675 20.1942 20.7632 6.34784 4.24746 6.55626 -16.3907 TIMING: 7981000 CPU: 20993.9, 0.00259847/step Wall: 20993.9, 0.00259847/step, 1.45731 hours remaining, 210.246094 MB of memory in use. ENERGY: 7981000 618.7360 1866.9550 1697.5711 99.9356 -212401.6317 18137.8163 0.0000 0.0000 34683.1780 -155297.4396 300.7905 -189980.6176 -155199.7952 299.4566 -65.3514 -29.4642 562087.4762 -4.2891 -4.2794 PRESSURE: 7982000 -144.226 136.369 -14.698 136.371 -279.348 -174.267 -14.6979 -174.267 178.913 GPRESSURE: 7982000 -135.036 43.6493 65.472 161.455 -197.583 -93.5434 19.4874 -156.892 185.192 PRESSAVG: 7982000 -3.3105 -6.27913 5.33143 -6.27914 32.6542 12.2358 5.33141 12.2358 -5.76973 GPRESSAVG: 7982000 -3.26031 -6.4115 5.43168 -6.07175 32.8196 11.8474 5.12281 12.5193 -5.81557 TIMING: 7982000 CPU: 20996.5, 0.00256966/step Wall: 20996.5, 0.00256966/step, 1.44044 hours remaining, 210.316406 MB of memory in use. ENERGY: 7982000 592.0244 1740.1654 1741.6743 102.7612 -212399.6912 18210.8714 0.0000 0.0000 34371.0533 -155641.1412 298.0836 -190012.1945 -155547.5622 299.5352 -81.5534 -49.1422 561869.1747 7.8580 7.9146 PRESSURE: 7983000 86.8124 34.5111 16.7503 34.5113 -77.4539 -58.0247 16.7501 -58.0254 -31.9707 GPRESSURE: 7983000 111.055 50.2301 -13.7817 15.4606 -51.1133 -76.9605 65.6785 -121.478 9.38391 PRESSAVG: 7983000 -11.3469 -18.8134 -6.97085 -18.8133 -27.1834 -10.3095 -6.97082 -10.3095 27.8857 GPRESSAVG: 7983000 -11.3728 -18.6638 -7.11452 -19.0747 -27.3602 -10.0653 -7.0948 -10.3828 27.9933 TIMING: 7983000 CPU: 20999.1, 0.00256703/step Wall: 20999.1, 0.00256703/step, 1.43825 hours remaining, 210.316406 MB of memory in use. ENERGY: 7983000 601.1124 1775.8024 1726.4573 103.2023 -212330.7856 18309.8128 0.0000 0.0000 34329.9937 -155484.4047 297.7275 -189814.3984 -155381.9708 298.9758 -7.5374 23.1085 562742.0801 -3.5482 -3.5799 PRESSURE: 7984000 140.67 163.232 75.3019 163.234 -49.6297 118.936 75.3008 118.935 -85.0653 GPRESSURE: 7984000 153.775 146.2 97.3276 153.364 13.465 48.4317 124.327 142.562 -68.6154 PRESSAVG: 7984000 -6.26756 24.8477 -5.89441 24.8477 -10.6254 -8.64474 -5.89439 -8.64476 31.7146 GPRESSAVG: 7984000 -6.21217 24.8862 -6.14146 25.1082 -10.629 -8.94954 -5.38892 -8.69571 31.7306 TIMING: 7984000 CPU: 21001.7, 0.00256949/step Wall: 21001.7, 0.00256949/step, 1.43891 hours remaining, 210.316406 MB of memory in use. ENERGY: 7984000 606.6476 1806.5717 1698.5671 106.4304 -212301.6622 18167.7600 0.0000 0.0000 34578.6475 -155337.0379 299.8840 -189915.6854 -155245.2244 299.4577 1.9918 32.8748 561775.5490 4.9405 4.9631 LDB: ============= START OF LOAD BALANCING ============== 21005.6 LDB: ============== END OF LOAD BALANCING =============== 21005.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21005.6 LDB: ============= START OF LOAD BALANCING ============== 21005.8 LDB: Largest compute 5838 load 0.023395 is 19.6% of average load 0.119545 LDB: Average compute 0.001346 is 1.1% of average load 0.119545 LDB: TIME 21005.8 LOAD: AVG 0.119545 MAX 0.163729 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.832 MB LDB: TIME 21005.8 LOAD: AVG 0.119545 MAX 0.163729 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.836 MB LDB: TIME 21005.8 LOAD: AVG 0.119545 MAX 0.163729 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.836 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21005.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21005.8 PRESSURE: 7985000 -113.893 -29.1648 -58.2142 -29.1646 90.8966 -72.9986 -58.2133 -72.9963 -203.656 GPRESSURE: 7985000 -57.2125 -2.74669 -134.4 -45.1159 79.5574 -35.5855 -32.8432 -62.5538 -161.829 PRESSAVG: 7985000 -27.5981 -11.8176 11.3621 -11.8176 -7.48236 34.0225 11.3621 34.0224 27.1307 GPRESSAVG: 7985000 -27.6817 -11.2709 11.8293 -12.2858 -7.37853 34.5773 10.7828 33.9445 27.3176 TIMING: 7985000 CPU: 21004.2, 0.00258471/step Wall: 21004.2, 0.00258471/step, 1.44672 hours remaining, 206.847656 MB of memory in use. ENERGY: 7985000 584.7935 1784.3121 1718.6914 106.0302 -212183.4442 18132.9774 0.0000 0.0000 34605.3990 -155251.2406 300.1160 -189856.6396 -155156.5730 299.0359 -75.5510 -46.4948 561845.1024 -2.6499 -2.5809 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7985000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7985000 WRITING COORDINATES TO RESTART FILE AT STEP 7985000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7985000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7986000 21.239 16.4272 22.4271 16.4264 -46.9677 -46.6883 22.4265 -46.6875 -117.854 GPRESSURE: 7986000 -2.47504 76.3873 -3.2562 59.8486 4.05914 -61.6866 -74.6974 -82.3632 -54.6906 PRESSAVG: 7986000 13.7401 6.2226 -16.9681 6.22262 3.265 17.3795 -16.9681 17.3795 -5.83901 GPRESSAVG: 7986000 13.7464 5.93224 -17.3719 6.73448 3.39393 17.216 -17.0015 17.3375 -5.93893 TIMING: 7986000 CPU: 21008, 0.00372161/step Wall: 21008, 0.00372161/step, 2.08203 hours remaining, 206.847656 MB of memory in use. ENERGY: 7986000 626.7914 1805.3042 1682.4303 110.5121 -212547.8593 18373.6169 0.0000 0.0000 34587.7866 -155361.4177 299.9632 -189949.2043 -155259.2906 299.2565 -47.8610 -17.7022 563606.7533 3.7220 3.7338 PRESSURE: 7987000 151.388 -135.824 11.2559 -135.824 -61.3207 60.6914 11.2555 60.6924 -51.0971 GPRESSURE: 7987000 179.613 -120.687 1.31451 -148.442 -37.142 85.6612 5.79662 63.5849 -2.20039 PRESSAVG: 7987000 11.2363 3.68447 -5.84981 3.68446 20.5782 17.1149 -5.8498 17.1149 -28.3334 GPRESSAVG: 7987000 11.1372 3.62004 -5.526 3.46883 20.5922 17.1406 -6.07621 17.2254 -28.336 TIMING: 7987000 CPU: 21010.5, 0.00256643/step Wall: 21010.5, 0.00256643/step, 1.43506 hours remaining, 206.867188 MB of memory in use. ENERGY: 7987000 558.8287 1792.8395 1703.0878 96.1441 -212078.0129 18137.5409 0.0000 0.0000 34454.4805 -155335.0915 298.8071 -189789.5719 -155230.9124 299.2337 12.9899 46.7568 560288.0980 1.1604 1.1312 PRESSURE: 7988000 213.554 106.083 66.9024 106.083 327.237 -20.5674 66.9025 -20.5673 -0.566051 GPRESSURE: 7988000 282.188 100.81 149.476 169.047 295.42 7.41293 93.9994 -137.371 76.8675 PRESSAVG: 7988000 -6.96995 25.9721 -3.50953 25.9721 30.0493 -11.3001 -3.50949 -11.3001 0.0225689 GPRESSAVG: 7988000 -6.84829 26.0856 -3.53053 26.0361 30.2115 -11.3678 -3.61431 -10.9441 -0.314496 TIMING: 7988000 CPU: 21013.1, 0.00257256/step Wall: 21013.1, 0.00257256/step, 1.43778 hours remaining, 206.867188 MB of memory in use. ENERGY: 7988000 627.9109 1844.3607 1702.6051 103.6224 -212688.5633 18613.6979 0.0000 0.0000 34675.1137 -155121.2526 300.7206 -189796.3663 -155032.1133 300.1507 180.0748 218.1587 560204.0009 7.7006 7.6829 LDB: ============= START OF LOAD BALANCING ============== 21017 LDB: ============== END OF LOAD BALANCING =============== 21017 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21017 LDB: ============= START OF LOAD BALANCING ============== 21017.3 LDB: Largest compute 5838 load 0.022213 is 18.6% of average load 0.119621 LDB: Average compute 0.001352 is 1.1% of average load 0.119621 LDB: TIME 21017.3 LOAD: AVG 0.119621 MAX 0.163396 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.398 MB LDB: TIME 21017.3 LOAD: AVG 0.119621 MAX 0.163396 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.418 MB LDB: TIME 21017.3 LOAD: AVG 0.119621 MAX 0.163396 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.418 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21017.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21017.3 PRESSURE: 7989000 36.3698 65.8795 -37.2777 65.8791 -106.682 -73.2397 -37.2785 -73.2382 -4.24706 GPRESSURE: 7989000 18.3704 70.8024 -24.1295 62.3233 -46.0511 -176.133 9.01874 -76.6204 52.8441 PRESSAVG: 7989000 21.8861 -4.7838 -29.3179 -4.78381 -12.8086 0.94818 -29.3179 0.948142 4.11849 GPRESSAVG: 7989000 22.1587 -4.52863 -29.4107 -5.16351 -13.1157 0.841672 -29.4368 0.680404 4.09944 TIMING: 7989000 CPU: 21015.7, 0.00259538/step Wall: 21015.7, 0.00259538/step, 1.44981 hours remaining, 210.199219 MB of memory in use. ENERGY: 7989000 643.0993 1819.3095 1714.2007 100.4013 -212592.4276 18366.6179 0.0000 0.0000 34581.7876 -155367.0114 299.9112 -189948.7989 -155280.9119 299.6109 -24.8532 8.3878 562249.3987 4.3987 4.3808 PRESSURE: 7990000 116.095 116.703 -2.91528 116.703 31.9976 137.908 -2.91583 137.907 185.836 GPRESSURE: 7990000 161.335 204.226 53.6502 97.7483 96.9891 117.038 -128.637 166.18 177.421 PRESSAVG: 7990000 -14.7123 4.93627 -0.673665 4.93632 27.1909 -2.08982 -0.673638 -2.08981 -6.95615 GPRESSAVG: 7990000 -15.1051 4.86117 -1.16648 5.14016 27.1836 -1.75921 -0.629189 -2.31354 -6.557 TIMING: 7990000 CPU: 21018.3, 0.00257129/step Wall: 21018.3, 0.00257129/step, 1.43564 hours remaining, 210.421875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7990000 595.2961 1760.6220 1720.5147 103.6215 -212217.9333 18292.9380 0.0000 0.0000 34577.6877 -155167.2534 299.8756 -189744.9411 -155074.7002 299.8269 111.3096 145.2482 561269.4074 1.8408 1.8405 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7990000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7990000 WRITING COORDINATES TO RESTART FILE AT STEP 7990000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7990000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7991000 -23.3764 146.09 20.8695 146.09 -95.0473 37.0261 20.8702 37.0238 135.83 GPRESSURE: 7991000 8.19549 170.703 -17.3819 148.283 -58.8808 34.0345 90.6317 18.4976 170.007 PRESSAVG: 7991000 -28.499 37.745 -14.4592 37.745 20.6164 8.87655 -14.4592 8.87652 11.7014 GPRESSAVG: 7991000 -28.3603 37.5973 -14.4551 37.5017 20.6616 9.06101 -14.2413 8.83524 11.3595 TIMING: 7991000 CPU: 21020.9, 0.00263323/step Wall: 21020.9, 0.00263323/step, 1.46949 hours remaining, 210.546875 MB of memory in use. ENERGY: 7991000 584.6382 1772.1933 1701.3118 100.4552 -212251.7182 18184.0407 0.0000 0.0000 34599.2138 -155309.8652 300.0623 -189909.0790 -155218.0767 298.9156 5.8021 39.7737 561779.2020 1.2729 1.2203 PRESSURE: 7992000 -24.7998 129.906 11.3538 129.905 37.7628 141.344 11.3535 141.345 -114.586 GPRESSURE: 7992000 2.35559 79.0425 -0.618559 135.87 53.2276 79.8173 -18.6698 98.4773 -60.6135 PRESSAVG: 7992000 -6.35916 3.1174 15.7262 3.11739 21.1543 -48.2685 15.7262 -48.2685 -13.0963 GPRESSAVG: 7992000 -6.41036 3.20844 16.1909 3.09377 21.096 -48.8025 15.7183 -47.8625 -13.1355 TIMING: 7992000 CPU: 21023.5, 0.00257152/step Wall: 21023.5, 0.00257152/step, 1.43434 hours remaining, 210.546875 MB of memory in use. ENERGY: 7992000 602.7944 1783.7557 1711.1358 107.5716 -212449.6177 18312.2968 0.0000 0.0000 34449.2868 -155482.7766 298.7621 -189932.0634 -155385.3699 299.1557 -33.8744 -1.6767 562684.9578 0.5663 0.5167 LDB: ============= START OF LOAD BALANCING ============== 21027.4 LDB: ============== END OF LOAD BALANCING =============== 21027.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21027.4 LDB: ============= START OF LOAD BALANCING ============== 21027.7 LDB: Largest compute 5838 load 0.023374 is 19.5% of average load 0.119582 LDB: Average compute 0.001350 is 1.1% of average load 0.119582 LDB: TIME 21027.7 LOAD: AVG 0.119582 MAX 0.164497 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.152 MB LDB: TIME 21027.7 LOAD: AVG 0.119582 MAX 0.164497 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.156 MB LDB: TIME 21027.7 LOAD: AVG 0.119582 MAX 0.164497 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.156 MB LDB: ============== END OF LOAD BALANCING =============== 21027.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21027.7 PRESSURE: 7993000 55.2506 96.3757 -46.6227 96.3759 -10.1066 -129.608 -46.6231 -129.609 -177.4 GPRESSURE: 7993000 79.4685 71.1379 -48.5909 154.178 44.1359 -101.183 -19.9477 -198.882 -164.229 PRESSAVG: 7993000 -24.6377 -3.17766 28.6303 -3.17768 5.70134 9.2925 28.6302 9.29251 8.39516 GPRESSAVG: 7993000 -24.6071 -3.35441 28.541 -2.8141 5.78439 9.80682 28.7928 8.70963 8.30469 TIMING: 7993000 CPU: 21026.1, 0.00258928/step Wall: 21026.1, 0.00258928/step, 1.44352 hours remaining, 208.429688 MB of memory in use. ENERGY: 7993000 593.8013 1822.0097 1717.5169 120.7318 -211957.5541 18132.8145 0.0000 0.0000 34186.4000 -155384.2800 296.4822 -189570.6799 -155299.9094 299.0155 -44.0852 -13.5415 562582.4836 -3.5137 -3.5060 PRESSURE: 7994000 -14.9993 45.6778 6.29112 45.6776 -280.451 48.253 6.29149 48.2522 -4.01201 GPRESSURE: 7994000 -46.2584 30.4858 53.059 119.983 -168.017 26.3672 -49.8624 127.366 35.4729 PRESSAVG: 7994000 35.1829 13.5565 -6.53676 13.5565 -1.96647 -11.6601 -6.53679 -11.6601 -6.00064 GPRESSAVG: 7994000 35.0903 13.8755 -6.49078 13.4536 -1.99486 -11.941 -6.70299 -11.631 -5.89054 TIMING: 7994000 CPU: 21028.6, 0.00257625/step Wall: 21028.6, 0.00257625/step, 1.43554 hours remaining, 208.632812 MB of memory in use. ENERGY: 7994000 612.6214 1798.1570 1694.1671 105.0991 -212299.7163 18164.4490 0.0000 0.0000 34794.9928 -155130.2299 301.7602 -189925.2227 -155040.0734 299.4667 -99.8207 -59.6008 560841.1107 9.0719 9.0683 PRESSURE: 7995000 190.091 19.6455 219.375 19.6454 -96.89 -70.0093 219.375 -70.0094 -84.3138 GPRESSURE: 7995000 179.632 -38.4456 226.395 68.632 -31.8226 -22.0434 162.06 -55.9368 -46.4653 PRESSAVG: 7995000 12.7589 27.1245 -5.6616 27.1244 2.5176 -22.4311 -5.66161 -22.4311 -28.3071 GPRESSAVG: 7995000 12.6353 27.0512 -5.80607 26.8108 2.27572 -22.1324 -5.61156 -22.4072 -28.1571 TIMING: 7995000 CPU: 21031.2, 0.00257818/step Wall: 21031.2, 0.00257818/step, 1.43591 hours remaining, 208.835938 MB of memory in use. ENERGY: 7995000 608.5123 1763.0696 1711.4885 93.4913 -212452.0733 18176.2569 0.0000 0.0000 34529.2974 -155569.9574 299.4560 -190099.2548 -155473.5394 298.9382 2.9623 33.7815 559435.6486 -4.3435 -4.4154 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7995000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 7995000 WRITING COORDINATES TO RESTART FILE AT STEP 7995000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7995000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7996000 250.077 -136.884 -39.4056 -136.884 -22.1958 53.6764 -39.4062 53.6758 168.544 GPRESSURE: 7996000 311.565 -158.298 -45.6156 -148.183 -14.3708 77.3803 -2.74784 55.519 198.225 PRESSAVG: 7996000 -0.278645 -49.7964 44.3821 -49.7964 28.5602 2.74087 44.382 2.74089 -23.2809 GPRESSAVG: 7996000 -0.259145 -49.5148 44.0846 -49.9875 28.7142 2.48409 44.3324 2.67218 -23.3165 TIMING: 7996000 CPU: 21033.8, 0.00259025/step Wall: 21033.8, 0.00259025/step, 1.44191 hours remaining, 208.960938 MB of memory in use. ENERGY: 7996000 623.8901 1753.2629 1702.6477 100.3216 -212795.6786 18494.2188 0.0000 0.0000 34361.9524 -155759.3853 298.0047 -190121.3377 -155666.9402 298.6244 132.1418 165.1396 560346.7862 1.6669 1.7128 LDB: ============= START OF LOAD BALANCING ============== 21037.7 LDB: ============== END OF LOAD BALANCING =============== 21037.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21037.7 LDB: ============= START OF LOAD BALANCING ============== 21038 LDB: Largest compute 5838 load 0.024079 is 20.1% of average load 0.119681 LDB: Average compute 0.001350 is 1.1% of average load 0.119681 LDB: TIME 21038 LOAD: AVG 0.119681 MAX 0.163748 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.711 MB LDB: TIME 21038 LOAD: AVG 0.119681 MAX 0.163748 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.711 MB LDB: TIME 21038 LOAD: AVG 0.119681 MAX 0.163748 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.711 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21038 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21038 PRESSURE: 7997000 -129.054 -42.6887 -34.5813 -42.6877 59.3257 74.816 -34.5815 74.8166 71.2306 GPRESSURE: 7997000 -88.8664 56.1927 -76.3238 -88.283 62.7049 163.463 52.1734 -3.06214 119.521 PRESSAVG: 7997000 -4.0808 1.58095 -16.5758 1.58094 38.5951 -6.07803 -16.5758 -6.07803 -33.353 GPRESSAVG: 7997000 -3.75375 1.24732 -16.1987 2.18208 38.5027 -6.11197 -16.4939 -6.14027 -33.5064 TIMING: 7997000 CPU: 21036.4, 0.00260209/step Wall: 21036.4, 0.00260209/step, 1.44778 hours remaining, 209.156250 MB of memory in use. ENERGY: 7997000 585.5233 1804.7119 1743.2742 99.2777 -212833.8713 18326.8687 0.0000 0.0000 34399.8166 -155874.3989 298.3330 -190274.2155 -155785.5145 297.8668 0.5008 31.1199 560207.7109 0.3871 0.4142 PRESSURE: 7998000 -103.943 61.2506 55.13 61.2509 -12.6265 -104.603 55.1293 -104.603 148.459 GPRESSURE: 7998000 -67.0656 -16.1907 -92.562 105.79 45.8438 -125.635 125.857 -98.6188 150.73 PRESSAVG: 7998000 -20.0402 11.177 11.5627 11.177 22.2216 10.1063 11.5627 10.1062 12.5688 GPRESSAVG: 7998000 -20.0441 11.2144 11.3608 10.4898 21.9972 9.80742 11.6005 10.4319 12.7614 TIMING: 7998000 CPU: 21039, 0.00257639/step Wall: 21039, 0.00257639/step, 1.43276 hours remaining, 209.359375 MB of memory in use. ENERGY: 7998000 590.4072 1781.1674 1730.2241 114.9671 -212150.3059 18086.8871 0.0000 0.0000 34232.5256 -155614.1274 296.8822 -189846.6530 -155516.1386 298.5051 10.6298 43.1693 560709.5982 4.9167 4.9048 PRESSURE: 7999000 -62.3113 168.562 -23.843 168.563 81.3798 61.8785 -23.8434 61.8795 5.75091 GPRESSURE: 7999000 -31.881 168.223 -13.3786 169.263 92.8288 74.8995 -109.64 84.99 65.4923 PRESSAVG: 7999000 15.2572 -4.19323 29.7646 -4.19324 -22.0363 -3.06845 29.7646 -3.06844 25.4484 GPRESSAVG: 7999000 15.3595 -3.94713 30.4845 -4.00341 -21.8857 -2.77632 29.3735 -3.51388 25.327 TIMING: 7999000 CPU: 21041.6, 0.00257565/step Wall: 21041.6, 0.00257565/step, 1.43163 hours remaining, 209.359375 MB of memory in use. ENERGY: 7999000 576.7228 1821.4118 1704.5600 103.6560 -212166.8535 18148.5165 0.0000 0.0000 34537.1253 -155274.8612 299.5239 -189811.9865 -155182.4137 298.5990 8.2732 42.1467 561072.2586 6.2231 6.2669 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8000000 WRITING COORDINATES TO RESTART FILE AT STEP 8000000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8000000 -228.514 -150.401 -28.5862 -150.4 -406.481 10.165 -28.5851 10.164 -215.046 GPRESSURE: 8000000 -209.256 -132.849 4.53514 -89.3702 -359.959 19.1059 -49.2065 -22.772 -183.069 PRESSAVG: 8000000 28.9553 13.4302 7.2471 13.4302 -15.2657 -13.9089 7.2471 -13.9089 -10.3272 GPRESSAVG: 8000000 29.0379 13.2566 6.90937 13.854 -15.3906 -14.0496 7.38333 -13.7365 -10.1003 TIMING: 8000000 CPU: 21044.3, 0.00277746/step Wall: 21044.3, 0.00277746/step, 1.54303 hours remaining, 209.359375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8000000 608.9798 1797.4064 1723.3903 104.4755 -211706.2909 17855.2543 0.0000 0.0000 34309.9242 -155306.8604 297.5535 -189616.7845 -155208.9966 299.1791 -283.3468 -250.7616 563729.8113 1.1208 1.1823 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8000000 WRITING VELOCITIES TO RESTART FILE AT STEP 8000000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 21048.3 LDB: ============== END OF LOAD BALANCING =============== 21048.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21048.3 LDB: ============= START OF LOAD BALANCING ============== 21048.5 LDB: Largest compute 5838 load 0.024852 is 20.8% of average load 0.119549 LDB: Average compute 0.001354 is 1.1% of average load 0.119549 LDB: TIME 21048.6 LOAD: AVG 0.119549 MAX 0.164732 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.535 MB LDB: TIME 21048.6 LOAD: AVG 0.119549 MAX 0.164732 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.535 MB LDB: TIME 21048.6 LOAD: AVG 0.119549 MAX 0.164732 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.535 MB LDB: ============== END OF LOAD BALANCING =============== 21048.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21048.6 PRESSURE: 8001000 -245.836 -62.7233 -10.6626 -62.7231 -4.45011 9.43916 -10.6627 9.43998 -224.993 GPRESSURE: 8001000 -257.478 41.3141 -56.5806 -85.0265 7.18328 -51.61 39.247 57.5544 -128.998 PRESSAVG: 8001000 0.629209 13.2076 -7.45409 13.2076 -2.11788 -20.0664 -7.45407 -20.0665 13.6582 GPRESSAVG: 8001000 0.379343 13.2391 -6.93725 12.7723 -1.94481 -20.0572 -8.12141 -19.7645 13.7987 TIMING: 8001000 CPU: 21046.9, 0.00261289/step Wall: 21046.9, 0.00261289/step, 1.45088 hours remaining, 208.707031 MB of memory in use. ENERGY: 8001000 613.0115 1765.0466 1692.5074 101.7509 -212740.5715 18369.4744 0.0000 0.0000 34406.3972 -155792.3834 298.3901 -190198.7806 -155703.5098 299.4819 -158.4265 -126.4308 561405.9396 4.0565 4.0777 PRESSURE: 8002000 -225.045 -104.43 -136.727 -104.429 -4.76555 -154.923 -136.726 -154.922 341.106 GPRESSURE: 8002000 -177.217 -58.5709 -219.152 -119.631 5.96584 -181.566 -145.294 -220.218 386.515 PRESSAVG: 8002000 -21.8955 -3.47167 -16.6876 -3.47165 6.48549 5.51583 -16.6876 5.51579 20.9026 GPRESSAVG: 8002000 -21.627 -3.28358 -17.1233 -3.64628 6.46243 5.37048 -16.389 5.2296 20.5573 TIMING: 8002000 CPU: 21049.5, 0.00258565/step Wall: 21049.5, 0.00258565/step, 1.43503 hours remaining, 208.945312 MB of memory in use. ENERGY: 8002000 576.5961 1798.1533 1707.7397 107.2244 -212413.9477 18235.0608 0.0000 0.0000 34514.2137 -155474.9597 299.3252 -189989.1734 -155377.1415 298.3442 37.0983 71.7548 560858.1538 1.8308 1.7976 PRESSURE: 8003000 17.0001 -33.14 78.4409 -33.1411 117.102 -0.967208 78.4417 -0.967417 -25.8277 GPRESSURE: 8003000 54.3577 -62.0235 142.185 1.99941 106.861 53.5726 124.382 -18.5401 44.7041 PRESSAVG: 8003000 -16.9379 10.7896 14.9749 10.7896 -7.22708 -15.1253 14.9749 -15.1254 13.7297 GPRESSAVG: 8003000 -16.9179 10.6221 14.8088 10.915 -6.9308 -15.2203 15.4487 -15.0413 13.5635 TIMING: 8003000 CPU: 21052.1, 0.00257717/step Wall: 21052.1, 0.00257717/step, 1.42961 hours remaining, 208.945312 MB of memory in use. ENERGY: 8003000 581.3488 1790.0145 1721.3501 100.8494 -212741.9559 18458.0542 0.0000 0.0000 34630.4228 -155459.9161 300.3330 -190090.3389 -155370.2999 299.2542 36.0916 68.6410 561404.6987 -3.4785 -3.4284 PRESSURE: 8004000 59.1702 21.3998 -142.18 21.4004 79.4922 172.988 -142.18 172.989 64.9056 GPRESSURE: 8004000 83.44 -13.9834 -150.67 -17.3729 79.3956 216.017 -154.304 107.097 146.389 PRESSAVG: 8004000 0.557156 -13.5754 -9.74741 -13.5754 29.0529 -14.692 -9.74741 -14.6921 -27.1486 GPRESSAVG: 8004000 0.385255 -13.1504 -9.26068 -13.6036 28.7704 -14.0371 -10.3732 -15.0582 -26.6924 TIMING: 8004000 CPU: 21054.7, 0.00257207/step Wall: 21054.7, 0.00257207/step, 1.42607 hours remaining, 208.945312 MB of memory in use. ENERGY: 8004000 613.2667 1763.6612 1729.6521 98.0730 -212829.9169 18459.1917 0.0000 0.0000 34375.0351 -155791.0370 298.1181 -190166.0722 -155701.4974 297.9974 67.8560 103.0748 560663.5128 0.8205 0.8211 LDB: ============= START OF LOAD BALANCING ============== 21058.6 LDB: ============== END OF LOAD BALANCING =============== 21058.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21058.6 LDB: ============= START OF LOAD BALANCING ============== 21058.9 LDB: Largest compute 5838 load 0.024246 is 20.3% of average load 0.119647 LDB: Average compute 0.001351 is 1.1% of average load 0.119647 LDB: TIME 21058.9 LOAD: AVG 0.119647 MAX 0.162889 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.742 MB LDB: TIME 21058.9 LOAD: AVG 0.119647 MAX 0.162889 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.945 MB LDB: TIME 21058.9 LOAD: AVG 0.119647 MAX 0.162889 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.945 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21058.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21058.9 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8005000 WRITING COORDINATES TO RESTART FILE AT STEP 8005000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8005000 -56.9433 -51.0898 59.5885 -51.0902 127.194 25.6328 59.5876 25.6317 421.919 GPRESSURE: 8005000 -6.66618 -16.9605 29.2541 -66.2462 152.68 34.2438 68.0891 -11.3947 455.306 PRESSAVG: 8005000 -1.36814 -18.0736 20.8715 -18.0737 -8.54913 -12.3369 20.8715 -12.337 -4.65285 GPRESSAVG: 8005000 -0.833572 -18.3125 20.8421 -17.5616 -8.47761 -12.8229 20.6805 -12.1179 -5.05064 TIMING: 8005000 CPU: 21057.4, 0.00267354/step Wall: 21057.4, 0.00267354/step, 1.48159 hours remaining, 208.812500 MB of memory in use. ENERGY: 8005000 606.6988 1857.2102 1715.7198 105.9800 -213047.4465 18544.8484 0.0000 0.0000 34539.6886 -155677.3008 299.5461 -190216.9894 -155589.4210 297.8076 164.0568 200.4399 561120.5212 -4.8567 -4.7873 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8005000 WRITING VELOCITIES TO RESTART FILE AT STEP 8005000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8006000 61.1654 56.8779 53.8513 56.8775 101.291 123.285 53.8505 123.285 -84.8665 GPRESSURE: 8006000 74.7046 57.908 22.2363 73.1652 122.564 97.2983 36.2255 59.9895 -19.6399 PRESSAVG: 8006000 6.64168 10.8395 -15.7017 10.8395 35.7532 28.7299 -15.7017 28.73 -19.4312 GPRESSAVG: 8006000 6.44619 11.1337 -16.1393 10.5132 35.8756 28.6239 -15.15 29.145 -19.4961 TIMING: 8006000 CPU: 21059.9, 0.00257729/step Wall: 21059.9, 0.00257729/step, 1.42753 hours remaining, 208.812500 MB of memory in use. ENERGY: 8006000 598.4536 1790.3265 1711.1057 105.1797 -212775.9615 18525.2836 0.0000 0.0000 34458.0462 -155587.5662 298.8380 -190045.6124 -155491.9020 298.6235 25.8634 59.2094 561086.9413 7.6545 7.6086 PRESSURE: 8007000 -62.8127 -75.2479 36.6228 -75.2475 148.594 -7.00439 36.6214 -7.00464 -12.9425 GPRESSURE: 8007000 -33.9915 -5.50183 97.3977 -57.7897 212.804 35.8124 1.87486 -117.462 -3.86604 PRESSAVG: 8007000 -3.98113 -0.725303 14.8352 -0.725297 23.2085 4.56726 14.8352 4.56726 7.72694 GPRESSAVG: 8007000 -3.85316 -0.4086 14.9836 -1.04578 23.0043 4.97767 14.5434 4.33477 7.47915 TIMING: 8007000 CPU: 21062.5, 0.00257393/step Wall: 21062.5, 0.00257393/step, 1.42496 hours remaining, 208.812500 MB of memory in use. ENERGY: 8007000 581.1662 1744.6092 1709.7669 88.4602 -212826.8649 18389.2824 0.0000 0.0000 34548.5933 -155764.9868 299.6233 -190313.5801 -155669.4484 298.0843 24.2797 58.3153 559870.1915 8.9848 8.8768 PRESSURE: 8008000 -191.98 40.5142 28.8995 40.5155 -160.3 -3.51872 28.901 -3.51878 -129.828 GPRESSURE: 8008000 -155.521 40.1577 8.72943 62.4653 -122.863 -22.2429 -53.5896 -61.5328 -115.857 PRESSAVG: 8008000 -10.1683 15.6915 5.83715 15.6916 -1.41988 7.26995 5.8371 7.26995 18.0933 GPRESSAVG: 8008000 -10.0107 15.7545 5.69527 15.5164 -1.53308 7.05327 5.90664 7.05159 17.7429 TIMING: 8008000 CPU: 21065.1, 0.00257872/step Wall: 21065.1, 0.00257872/step, 1.42689 hours remaining, 208.812500 MB of memory in use. ENERGY: 8008000 597.6852 1800.8561 1703.6090 107.0083 -212391.5210 18104.1150 0.0000 0.0000 34462.3239 -155615.9235 298.8751 -190078.2474 -155524.9771 298.0454 -160.7027 -131.4135 562423.6764 2.1684 2.0664 LDB: ============= START OF LOAD BALANCING ============== 21069 LDB: ============== END OF LOAD BALANCING =============== 21069 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21069 LDB: ============= START OF LOAD BALANCING ============== 21069.3 LDB: Largest compute 5838 load 0.022752 is 19.0% of average load 0.119611 LDB: Average compute 0.001347 is 1.1% of average load 0.119611 LDB: TIME 21069.3 LOAD: AVG 0.119611 MAX 0.163478 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.418 MB LDB: TIME 21069.3 LOAD: AVG 0.119611 MAX 0.163478 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.625 MB LDB: TIME 21069.3 LOAD: AVG 0.119611 MAX 0.163478 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.625 MB LDB: ============== END OF LOAD BALANCING =============== 21069.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21069.3 PRESSURE: 8009000 -9.57181 -68.0469 4.58353 -68.0465 -60.5404 -133.861 4.58334 -133.859 -189.508 GPRESSURE: 8009000 -10.2471 -60.1184 -22.223 15.8537 -21.51 -158.669 -10.1851 -146.934 -137.35 PRESSAVG: 8009000 8.29794 2.23194 44.9694 2.23191 3.32903 -18.8672 44.9694 -18.8671 -0.131877 GPRESSAVG: 8009000 8.22429 2.16143 45.3696 2.3078 3.43621 -19.0551 44.8628 -18.3698 -0.111364 TIMING: 8009000 CPU: 21067.7, 0.00259568/step Wall: 21067.7, 0.00259568/step, 1.43555 hours remaining, 208.839844 MB of memory in use. ENERGY: 8009000 616.6698 1801.4596 1694.0008 97.2597 -212454.4624 18157.8472 0.0000 0.0000 34512.0759 -155575.1494 299.3066 -190087.2253 -155488.9913 298.2713 -86.5400 -56.3692 561584.7220 3.8317 3.8497 PRESSURE: 8010000 -30.4532 -112.357 -3.04489 -112.356 -108.997 -72.861 -3.04555 -72.8604 -20.7245 GPRESSURE: 8010000 15.2033 -144.025 81.8221 -77.366 -66.2328 6.47029 -60.8366 -87.7412 -5.95674 PRESSAVG: 8010000 9.57528 5.38023 -2.13899 5.38021 -2.69225 -16.5334 -2.13903 -16.5333 -24.705 GPRESSAVG: 8010000 9.49472 4.8751 -2.67099 5.72459 -2.30379 -16.3682 -2.15366 -16.4765 -24.9367 TIMING: 8010000 CPU: 21070.3, 0.0025737/step Wall: 21070.3, 0.0025737/step, 1.42269 hours remaining, 209.078125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8010000 585.5401 1799.5727 1683.8825 93.6463 -212074.9070 18190.9880 0.0000 0.0000 34071.4027 -155649.8747 295.4849 -189721.2774 -155562.1400 298.3626 -53.3914 -18.9954 562676.8445 -5.9406 -5.9152 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8010000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8010000 WRITING COORDINATES TO RESTART FILE AT STEP 8010000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8010000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8011000 88.6537 33.0525 0.378885 33.0519 -114.29 -12.3449 0.379178 -12.343 -149.49 GPRESSURE: 8011000 140.05 22.8901 30.3125 1.96974 -107.94 -72.7398 -23.4748 -62.714 -108.132 PRESSAVG: 8011000 -1.64196 1.04574 -1.8317 1.04577 22.3429 10.0926 -1.83172 10.0926 -21.4688 GPRESSAVG: 8011000 -1.62727 1.59906 -1.51841 1.04923 21.8242 10.0426 -1.99319 9.93352 -21.0416 TIMING: 8011000 CPU: 21072.8, 0.00258922/step Wall: 21072.8, 0.00258922/step, 1.43055 hours remaining, 209.078125 MB of memory in use. ENERGY: 8011000 621.2562 1757.6686 1693.8386 92.0618 -212155.6272 18262.3847 0.0000 0.0000 34322.8564 -155405.5610 297.6656 -189728.4173 -155316.5908 297.8886 -58.3756 -25.3405 563705.2367 -0.2560 -0.2816 PRESSURE: 8012000 -39.2504 88.5846 -113.799 88.5844 -138.803 -78.0019 -113.799 -78.0032 -46.1224 GPRESSURE: 8012000 8.26885 34.6984 -129.982 66.9215 -72.4763 -167.24 -63.1711 -54.1623 -62.3473 PRESSAVG: 8012000 9.58764 0.569934 15.7103 0.569904 -6.92586 -18.5353 15.7103 -18.5353 -3.89763 GPRESSAVG: 8012000 9.58724 0.304055 15.7888 0.513609 -6.92138 -18.3503 15.52 -18.667 -3.99977 TIMING: 8012000 CPU: 21075.4, 0.00256954/step Wall: 21075.4, 0.00256954/step, 1.41896 hours remaining, 209.078125 MB of memory in use. ENERGY: 8012000 609.4253 1831.2101 1706.1497 98.4675 -212058.9974 18146.9848 0.0000 0.0000 34506.3229 -155160.4372 299.2567 -189666.7601 -155070.0546 299.8839 -74.7252 -42.1849 562470.0420 -0.4119 -0.4446 LDB: ============= START OF LOAD BALANCING ============== 21079.3 LDB: ============== END OF LOAD BALANCING =============== 21079.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21079.3 LDB: ============= START OF LOAD BALANCING ============== 21079.6 LDB: Largest compute 5838 load 0.021592 is 18.0% of average load 0.119646 LDB: Average compute 0.001345 is 1.1% of average load 0.119646 LDB: TIME 21079.6 LOAD: AVG 0.119646 MAX 0.163915 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.328 MB LDB: TIME 21079.6 LOAD: AVG 0.119646 MAX 0.163915 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.348 MB LDB: TIME 21079.6 LOAD: AVG 0.119646 MAX 0.163915 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.348 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21079.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21079.6 PRESSURE: 8013000 -138.403 -124.499 -109.199 -124.5 -134.642 145.846 -109.201 145.845 -226.12 GPRESSURE: 8013000 -153.061 -161.333 -75.3657 -66.0589 -57.3283 80.8298 -98.1747 95.3153 -194.014 PRESSAVG: 8013000 32.0148 -19.9485 -21.2532 -19.9485 -29.1883 -7.26274 -21.2532 -7.26272 -7.76245 GPRESSAVG: 8013000 31.7007 -20.136 -21.1495 -19.9519 -29.2422 -7.39385 -21.0544 -6.98804 -7.46454 TIMING: 8013000 CPU: 21078, 0.00259884/step Wall: 21078, 0.00259884/step, 1.43442 hours remaining, 206.644531 MB of memory in use. ENERGY: 8013000 614.2179 1774.3414 1717.8218 109.1153 -211675.5824 17869.2588 0.0000 0.0000 34526.4219 -155064.4052 299.4310 -189590.8271 -154974.4661 299.8319 -166.3883 -134.8011 561573.2145 -1.6453 -1.6687 PRESSURE: 8014000 -16.5536 24.8262 246.094 24.8255 19.3742 247.585 246.094 247.584 279.96 GPRESSURE: 8014000 21.7797 -51.2991 259.277 80.2443 39.4173 250.546 239.155 238.56 324.182 PRESSAVG: 8014000 -8.15759 -1.36636 7.02401 -1.36637 -38.9478 2.70234 7.024 2.70244 59.3706 GPRESSAVG: 8014000 -8.28006 -0.938608 6.64711 -1.50623 -38.9069 2.80854 7.22269 2.44236 59.4095 TIMING: 8014000 CPU: 21080.6, 0.00256647/step Wall: 21080.6, 0.00256647/step, 1.41584 hours remaining, 206.734375 MB of memory in use. ENERGY: 8014000 610.6734 1868.9277 1722.6041 100.3953 -212494.3533 18436.7531 0.0000 0.0000 34576.1113 -155178.8884 299.8620 -189754.9997 -155087.6275 299.7512 94.2602 128.4596 559223.0835 4.0884 4.0742 PRESSURE: 8015000 15.0515 -2.71651 62.5027 -2.7165 -57.0013 17.2812 62.5022 17.2812 208.371 GPRESSURE: 8015000 39.0451 39.6061 66.6434 6.61589 -29.5216 -27.9934 -2.9735 -7.17713 239.542 PRESSAVG: 8015000 23.7157 -18.5228 34.8713 -18.5227 -27.8893 -8.19353 34.8713 -8.19351 9.78042 GPRESSAVG: 8015000 23.7976 -18.5062 35.1589 -18.3166 -28.008 -8.64422 35.1101 -7.99455 9.67838 TIMING: 8015000 CPU: 21083.1, 0.00257001/step Wall: 21083.1, 0.00257001/step, 1.41708 hours remaining, 206.734375 MB of memory in use. ENERGY: 8015000 603.8196 1826.4755 1725.9737 103.8108 -212649.4796 18417.9184 0.0000 0.0000 34544.3900 -155427.0917 299.5869 -189971.4816 -155329.6707 299.3633 55.4737 83.0220 561267.9495 1.8689 1.8227 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8015000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8015000 WRITING COORDINATES TO RESTART FILE AT STEP 8015000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8015000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8016000 -164.912 -35.1392 15.8993 -35.1384 95.5835 45.4115 15.9003 45.4099 -97.3371 GPRESSURE: 8016000 -122.573 -65.826 11.4471 -131.298 94.6293 71.0728 20.6952 -28.2353 -52.6877 PRESSAVG: 8016000 16.657 -40.3298 19.6177 -40.3298 12.1914 -25.5145 19.6178 -25.5144 -27.2202 GPRESSAVG: 8016000 16.5467 -40.7028 19.7956 -40.2951 12.1272 -25.0263 19.4042 -25.8033 -27.2922 TIMING: 8016000 CPU: 21085.8, 0.00263038/step Wall: 21085.8, 0.00263038/step, 1.44963 hours remaining, 206.734375 MB of memory in use. ENERGY: 8016000 605.7693 1768.3661 1698.1451 100.4373 -212096.0788 18170.2345 0.0000 0.0000 34489.9630 -155263.1636 299.1148 -189753.1265 -155174.4600 299.2690 -55.5551 -26.8770 562624.7246 0.5427 0.4606 LDB: ============= START OF LOAD BALANCING ============== 21089.7 LDB: ============== END OF LOAD BALANCING =============== 21089.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21089.7 LDB: ============= START OF LOAD BALANCING ============== 21090 LDB: Largest compute 5838 load 0.021758 is 18.2% of average load 0.119554 LDB: Average compute 0.001348 is 1.1% of average load 0.119554 LDB: TIME 21090 LOAD: AVG 0.119554 MAX 0.163274 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.387 MB LDB: TIME 21090 LOAD: AVG 0.119554 MAX 0.163274 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.449 MB LDB: TIME 21090 LOAD: AVG 0.119554 MAX 0.163274 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.449 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21090 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21090 PRESSURE: 8017000 33.2668 -31.5131 0.371126 -31.5146 34.2164 242.559 0.370969 242.56 45.8013 GPRESSURE: 8017000 58.3361 -93.7594 24.2804 4.53274 56.899 250.071 -84.0758 209.103 107.105 PRESSAVG: 8017000 50.4527 -30.7128 -0.506209 -30.7128 -17.3171 5.94334 -0.506197 5.94328 -21.0267 GPRESSAVG: 8017000 50.3181 -30.9032 -0.348714 -30.3903 -17.3599 5.65428 -0.382185 6.28794 -20.9713 TIMING: 8017000 CPU: 21088.4, 0.00258127/step Wall: 21088.4, 0.00258127/step, 1.42185 hours remaining, 208.910156 MB of memory in use. ENERGY: 8017000 593.1386 1810.4546 1721.1180 100.5461 -212309.1257 18517.1172 0.0000 0.0000 34482.3330 -155084.4182 299.0487 -189566.7512 -154985.3929 299.5312 37.7615 74.1134 564347.6382 4.0363 3.9956 PRESSURE: 8018000 51.2927 28.5383 -275.245 28.5385 -40.3224 -33.3927 -275.246 -33.3914 -37.2376 GPRESSURE: 8018000 73.1321 5.44724 -269.118 -8.57373 -34.8081 -16.8711 -330.269 15.8446 26.6252 PRESSAVG: 8018000 38.8627 -20.0394 -7.28555 -20.0394 -4.167 8.6853 -7.28554 8.68532 -40.485 GPRESSAVG: 8018000 38.6881 -20.1305 -7.85447 -20.2226 -4.41597 8.62236 -7.45195 9.11589 -40.0787 TIMING: 8018000 CPU: 21090.9, 0.00257214/step Wall: 21090.9, 0.00257214/step, 1.41611 hours remaining, 209.132812 MB of memory in use. ENERGY: 8018000 597.6361 1819.5952 1687.9395 101.6656 -211730.0944 17991.2780 0.0000 0.0000 34719.9216 -154812.0584 301.1092 -189531.9801 -154718.9337 299.6687 -8.7557 21.6497 563108.6761 -1.9298 -1.9355 PRESSURE: 8019000 -226.897 58.879 120.117 58.8777 -138.504 41.8701 120.118 41.8692 -210.316 GPRESSURE: 8019000 -213.035 -10.1943 12.4818 19.787 -108.679 -53.5825 227.71 0.0763676 -161.873 PRESSAVG: 8019000 7.73885 -30.0009 -29.9594 -30.0009 21.1998 -9.79073 -29.9593 -9.79072 -11.5575 GPRESSAVG: 8019000 7.83278 -29.8812 -29.6867 -30.1124 21.2099 -9.49529 -29.9225 -10.2292 -11.7928 TIMING: 8019000 CPU: 21093.5, 0.00257272/step Wall: 21093.5, 0.00257272/step, 1.41571 hours remaining, 209.132812 MB of memory in use. ENERGY: 8019000 615.2077 1806.5361 1713.1034 102.4345 -211629.4590 17772.3983 0.0000 0.0000 34715.7111 -154904.0679 301.0727 -189619.7790 -154812.1787 300.4189 -191.9056 -161.1954 561871.2310 5.7937 5.7500 PRESSURE: 8020000 -21.6476 -107.881 -13.257 -107.881 18.5824 -111.218 -13.257 -111.218 34.2644 GPRESSURE: 8020000 26.3057 -87.9694 -65.23 -160.983 41.7247 -121.988 55.9909 -67.4527 65.2802 PRESSAVG: 8020000 9.0911 -0.32135 31.1311 -0.321331 7.46901 -10.9241 31.1312 -10.9241 5.1525 GPRESSAVG: 8020000 8.98274 -0.258286 31.2242 -0.871057 7.55275 -10.7513 31.3267 -11.0772 5.30967 TIMING: 8020000 CPU: 21096.1, 0.00257496/step Wall: 21096.1, 0.00257496/step, 1.41623 hours remaining, 209.132812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8020000 589.7845 1729.2159 1724.3795 103.4648 -211935.1710 18172.0532 0.0000 0.0000 34602.4047 -155013.8684 300.0900 -189616.2731 -154913.3438 301.0069 10.3997 44.4369 561954.4825 7.2375 7.2817 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8020000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8020000 WRITING COORDINATES TO RESTART FILE AT STEP 8020000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8020000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 21100.1 LDB: ============== END OF LOAD BALANCING =============== 21100.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21100.1 LDB: ============= START OF LOAD BALANCING ============== 21100.3 LDB: Largest compute 5838 load 0.023077 is 19.3% of average load 0.119692 LDB: Average compute 0.001342 is 1.1% of average load 0.119692 LDB: TIME 21100.3 LOAD: AVG 0.119692 MAX 0.161547 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.461 MB LDB: TIME 21100.3 LOAD: AVG 0.119692 MAX 0.161547 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.535 MB LDB: TIME 21100.3 LOAD: AVG 0.119692 MAX 0.161547 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.535 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21100.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21100.3 PRESSURE: 8021000 154.515 -14.5475 66.1823 -14.547 130.404 -29.9876 66.1827 -29.9869 -137.29 GPRESSURE: 8021000 149.617 13.5561 135.933 -105.009 189.943 -87.2252 35.9232 -47.8629 -106.744 PRESSAVG: 8021000 3.6232 -0.854066 13.225 -0.854093 -0.697256 7.16383 13.225 7.16377 10.5785 GPRESSAVG: 8021000 3.49562 -0.998938 13.134 -0.913788 -0.375222 6.92618 13.3831 7.36515 10.5316 TIMING: 8021000 CPU: 21098.7, 0.00265628/step Wall: 21098.7, 0.00265628/step, 1.46021 hours remaining, 209.410156 MB of memory in use. ENERGY: 8021000 602.9452 1794.5503 1693.3436 92.3981 -212353.8606 18279.7805 0.0000 0.0000 34366.7302 -155524.1126 298.0461 -189890.8428 -155426.3789 299.6812 49.2099 77.6056 561868.9086 4.5015 4.5507 PRESSURE: 8022000 -160.106 53.1216 111.022 53.1208 149.115 18.9724 111.023 18.9712 -548.761 GPRESSURE: 8022000 -171.847 45.6482 105.063 66.3437 192.945 120.372 111.922 14.5924 -489.762 PRESSAVG: 8022000 -21.4166 0.221226 -14.2099 0.221186 7.40804 -13.5291 -14.2099 -13.5291 10.8225 GPRESSAVG: 8022000 -20.9764 0.0632893 -14.2094 0.699637 7.38899 -13.888 -13.9757 -13.3534 10.8008 TIMING: 8022000 CPU: 21101.3, 0.00257827/step Wall: 21101.3, 0.00257827/step, 1.41662 hours remaining, 209.613281 MB of memory in use. ENERGY: 8022000 604.5994 1761.6077 1703.2495 93.6821 -211653.6225 17906.0385 0.0000 0.0000 34768.7733 -154815.6720 301.5328 -189584.4453 -154721.2857 300.0904 -186.5841 -156.2213 563204.0464 -1.0620 -0.9288 PRESSURE: 8023000 -64.7569 -19.9302 -137.453 -19.9299 147.172 93.712 -137.453 93.7124 -228.387 GPRESSURE: 8023000 -26.0983 12.9375 -202.697 26.6956 145.933 106.922 -98.9251 59.8543 -177.591 PRESSAVG: 8023000 8.21626 -10.5663 -18.4178 -10.5662 -1.10513 16.5563 -18.4178 16.5563 -4.4446 GPRESSAVG: 8023000 8.17942 -10.7767 -18.3215 -10.7446 -0.973614 16.1888 -18.1853 16.4733 -4.63084 TIMING: 8023000 CPU: 21103.9, 0.00256575/step Wall: 21103.9, 0.00256575/step, 1.40903 hours remaining, 209.613281 MB of memory in use. ENERGY: 8023000 623.2663 1790.0582 1737.2003 91.9543 -212305.6652 18361.9703 0.0000 0.0000 34485.4167 -155215.7991 299.0754 -189701.2158 -155119.5019 299.8197 -48.6573 -19.2523 562596.8383 0.8888 0.8583 PRESSURE: 8024000 149.949 -166.352 -6.8874 -166.352 -120.581 58.4526 -6.88853 58.4528 -17.5721 GPRESSURE: 8024000 181.029 -78.3247 88.4731 -221.065 -83.077 45.4162 -20.0059 9.89884 21.4177 PRESSAVG: 8024000 9.69453 6.16495 23.5965 6.16493 3.91518 10.3059 23.5964 10.3059 6.19423 GPRESSAVG: 8024000 9.6138 6.79468 23.7054 6.16865 3.99304 10.7857 23.5118 10.102 6.24525 TIMING: 8024000 CPU: 21106.5, 0.00257301/step Wall: 21106.5, 0.00257301/step, 1.4123 hours remaining, 209.613281 MB of memory in use. ENERGY: 8024000 595.5531 1774.9823 1710.7313 88.6616 -212582.2667 18395.9602 0.0000 0.0000 34707.5057 -155308.8726 301.0015 -190016.3783 -155213.8808 299.2226 3.9319 39.7897 561577.6278 6.6013 6.6174 LDB: ============= START OF LOAD BALANCING ============== 21110.4 LDB: ============== END OF LOAD BALANCING =============== 21110.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21110.4 LDB: ============= START OF LOAD BALANCING ============== 21110.6 LDB: Largest compute 5838 load 0.024507 is 20.5% of average load 0.119547 LDB: Average compute 0.001346 is 1.1% of average load 0.119547 LDB: TIME 21110.6 LOAD: AVG 0.119547 MAX 0.164402 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.816 MB LDB: TIME 21110.6 LOAD: AVG 0.119547 MAX 0.164402 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.934 MB LDB: TIME 21110.6 LOAD: AVG 0.119547 MAX 0.164402 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.934 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21110.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21110.7 PRESSURE: 8025000 49.1572 -84.8328 12.8738 -84.8322 -337.731 45.5517 12.8742 45.5515 -421.099 GPRESSURE: 8025000 94.229 2.81064 -27.2521 -88.6009 -278.377 2.9935 98.7983 -14.8747 -432.753 PRESSAVG: 8025000 17.5492 -21.4054 0.048744 -21.4054 -20.0484 -12.4056 0.0487862 -12.4056 -4.73019 GPRESSAVG: 8025000 17.5753 -21.6806 -0.132678 -21.8005 -19.9351 -12.709 -0.190411 -12.3562 -4.59626 TIMING: 8025000 CPU: 21109.1, 0.00259763/step Wall: 21109.1, 0.00259763/step, 1.42509 hours remaining, 209.148438 MB of memory in use. ENERGY: 8025000 630.5945 1806.0097 1697.9321 98.5806 -211730.4012 18021.3611 0.0000 0.0000 34610.0641 -154865.8591 300.1564 -189475.9232 -154773.6046 299.8471 -236.5577 -205.6336 563276.6256 -2.4098 -2.3187 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8025000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8025000 WRITING COORDINATES TO RESTART FILE AT STEP 8025000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8025000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8026000 120.67 -120.616 18.4873 -120.617 211.971 -9.68641 18.4877 -9.68875 -122.55 GPRESSURE: 8026000 169.898 -147.48 -12.7227 -148.631 239.872 59.2033 7.8506 19.7087 -94.9994 PRESSAVG: 8026000 44.2619 -10.3511 -4.54915 -10.351 -6.46392 -18.1399 -4.54915 -18.1399 -34.7788 GPRESSAVG: 8026000 44.2108 -10.5884 -4.49789 -9.93482 -6.56191 -17.9425 -4.6453 -18.2569 -34.6571 TIMING: 8026000 CPU: 21111.7, 0.00259902/step Wall: 21111.7, 0.00259902/step, 1.42513 hours remaining, 209.542969 MB of memory in use. ENERGY: 8026000 622.1551 1752.7154 1709.3495 112.1835 -211938.9596 18266.5093 0.0000 0.0000 34585.4394 -154890.6074 299.9429 -189476.0468 -154805.3765 300.3031 70.0302 104.9235 562723.8642 1.0064 0.9973 PRESSURE: 8027000 -111.313 -78.7291 172.655 -78.729 -104.363 -94.214 172.656 -94.2141 53.9646 GPRESSURE: 8027000 -66.2517 -48.3738 116.208 -161.346 -41.4198 -129.023 170.474 -46.5773 53.9364 PRESSAVG: 8027000 3.50715 -6.51865 3.67961 -6.51868 16.962 2.14052 3.67958 2.1405 -8.30288 GPRESSAVG: 8027000 3.41143 -6.68923 3.89301 -6.80022 17.2567 2.1298 3.13075 2.14032 -8.62874 TIMING: 8027000 CPU: 21114.2, 0.00257893/step Wall: 21114.2, 0.00257893/step, 1.4134 hours remaining, 209.542969 MB of memory in use. ENERGY: 8027000 599.3295 1788.7637 1699.6212 90.7444 -211613.3840 17960.7217 0.0000 0.0000 34646.4005 -154827.8030 300.4716 -189474.2035 -154731.5894 300.3286 -53.9036 -17.9117 563209.4904 4.0554 4.0131 PRESSURE: 8028000 -265.579 -43.0215 49.9728 -43.0208 181.386 -8.47003 49.9721 -8.47032 -323.022 GPRESSURE: 8028000 -197.731 -40.7159 34.8174 -12.7783 192.112 29.6433 0.477881 -28.0404 -301.214 PRESSAVG: 8028000 33.7661 10.7448 -8.90417 10.7449 1.73644 -8.57472 -8.90415 -8.57472 -31.6182 GPRESSAVG: 8028000 33.7624 10.9827 -9.09784 10.7342 1.44979 -8.56461 -8.87032 -8.42644 -31.4702 TIMING: 8028000 CPU: 21116.8, 0.00256911/step Wall: 21116.8, 0.00256911/step, 1.4073 hours remaining, 209.542969 MB of memory in use. ENERGY: 8028000 615.2832 1753.3269 1684.9723 90.2187 -212113.5203 18100.2090 0.0000 0.0000 34643.9258 -155225.5844 300.4501 -189869.5102 -155131.4661 300.1056 -135.7384 -102.2775 562980.3039 1.2948 1.2473 LDB: ============= START OF LOAD BALANCING ============== 21120.7 LDB: ============== END OF LOAD BALANCING =============== 21120.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21120.7 LDB: ============= START OF LOAD BALANCING ============== 21121 LDB: Largest compute 5838 load 0.022641 is 18.9% of average load 0.119521 LDB: Average compute 0.001340 is 1.1% of average load 0.119521 LDB: TIME 21121 LOAD: AVG 0.119521 MAX 0.16375 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.828 MB LDB: TIME 21121 LOAD: AVG 0.119521 MAX 0.16375 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.945 MB LDB: TIME 21121 LOAD: AVG 0.119521 MAX 0.16375 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.945 MB LDB: ============== END OF LOAD BALANCING =============== 21121 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21121 PRESSURE: 8029000 -31.2106 -4.29341 11.8952 -4.29251 98.4996 26.6172 11.8951 26.6175 -298.169 GPRESSURE: 8029000 55.5323 -1.37223 77.9524 -49.6538 64.0604 33.8488 45.4562 5.01479 -249.32 PRESSAVG: 8029000 20.161 26.6644 -22.312 26.6645 5.82065 -3.1498 -22.3121 -3.14977 -12.5879 GPRESSAVG: 8029000 19.8272 26.9093 -22.4984 26.6395 6.05107 -3.10309 -22.0523 -3.26551 -12.5229 TIMING: 8029000 CPU: 21119.4, 0.0025868/step Wall: 21119.4, 0.0025868/step, 1.41627 hours remaining, 208.371094 MB of memory in use. ENERGY: 8029000 591.3384 1814.4343 1683.1402 97.6533 -212485.2634 18310.3657 0.0000 0.0000 34597.8301 -155390.5014 300.0503 -189988.3315 -155299.8127 299.0663 -76.9601 -43.2424 562699.2852 4.4646 4.4518 PRESSURE: 8030000 -93.3065 -27.7771 -144.583 -27.777 -36.48 25.988 -144.584 25.9878 -21.4467 GPRESSURE: 8030000 -38.2816 -70.3821 -106.101 33.5673 -29.9767 -67.499 -65.1405 82.6054 22.2145 PRESSAVG: 8030000 28.4778 14.2923 -12.7987 14.2923 -27.0811 -4.81424 -12.7987 -4.81425 25.8041 GPRESSAVG: 8030000 28.5133 14.3724 -12.4383 14.4035 -27.1616 -5.38777 -12.7705 -4.36329 25.7763 TIMING: 8030000 CPU: 21122, 0.00257524/step Wall: 21122, 0.00257524/step, 1.40923 hours remaining, 208.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8030000 604.2270 1760.9812 1704.1979 110.4600 -212587.3916 18400.1790 0.0000 0.0000 34500.0571 -155507.2894 299.2024 -190007.3464 -155407.6990 299.0539 -50.4111 -15.3479 562312.3324 9.0670 9.0427 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8030000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8030000 WRITING COORDINATES TO RESTART FILE AT STEP 8030000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8030000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8031000 114.958 -1.90283 -148.198 -1.90315 86.9331 -72.1104 -148.197 -72.1101 -50.4511 GPRESSURE: 8031000 115.982 -70.5432 -127.796 57.5663 130.88 -65.2356 -74.0458 -91.9312 -0.697871 PRESSAVG: 8031000 2.24308 -17.7876 36.2868 -17.7875 24.7191 -8.57782 36.2868 -8.57782 -11.1839 GPRESSAVG: 8031000 2.55101 -17.9717 36.4678 -17.7235 24.8994 -8.11686 35.9188 -8.68958 -11.5665 TIMING: 8031000 CPU: 21124.6, 0.0026322/step Wall: 21124.6, 0.0026322/step, 1.43967 hours remaining, 208.707031 MB of memory in use. ENERGY: 8031000 615.2409 1764.0940 1703.4593 96.1029 -212823.9398 18513.9593 0.0000 0.0000 34488.9491 -155642.1343 299.1061 -190131.0834 -155550.5034 298.3486 50.4802 82.0545 561345.6260 5.2595 5.2946 PRESSURE: 8032000 -78.7087 -23.8506 2.90774 -23.8506 -15.4623 -31.2549 2.90678 -31.2547 91.2855 GPRESSURE: 8032000 -60.2765 -105.49 -19.876 -22.4437 -33.4293 13.7376 -37.0027 49.7374 186.702 PRESSAVG: 8032000 -0.427858 6.15753 8.50702 6.15754 1.09416 -14.4028 8.50699 -14.4028 11.8367 GPRESSAVG: 8032000 0.0124551 6.11465 7.91281 6.25981 0.697231 -14.4877 8.75543 -14.4084 11.8506 TIMING: 8032000 CPU: 21127.2, 0.00257066/step Wall: 21127.2, 0.00257066/step, 1.4053 hours remaining, 208.910156 MB of memory in use. ENERGY: 8032000 595.0396 1792.6251 1725.1953 90.6548 -212627.9430 18391.4148 0.0000 0.0000 34565.7035 -155467.3098 299.7717 -190033.0133 -155369.1594 298.8845 -0.9618 30.9986 562009.3605 4.1677 4.1868 LDB: ============= START OF LOAD BALANCING ============== 21131.1 LDB: ============== END OF LOAD BALANCING =============== 21131.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21131.1 LDB: ============= START OF LOAD BALANCING ============== 21131.4 LDB: Largest compute 5838 load 0.023583 is 19.7% of average load 0.119663 LDB: Average compute 0.001343 is 1.1% of average load 0.119663 LDB: TIME 21131.4 LOAD: AVG 0.119663 MAX 0.165115 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.367 MB LDB: TIME 21131.4 LOAD: AVG 0.119663 MAX 0.165115 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.57 MB LDB: TIME 21131.4 LOAD: AVG 0.119663 MAX 0.165115 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.57 MB LDB: ============== END OF LOAD BALANCING =============== 21131.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21131.4 PRESSURE: 8033000 19.4749 -1.65819 -41.6371 -1.65886 77.5658 53.9085 -41.6375 53.9082 -253.244 GPRESSURE: 8033000 63.6173 -23.2082 -28.0659 -51.4634 84.3339 44.4782 -98.8941 -5.73282 -211.76 PRESSAVG: 8033000 -0.155401 1.91026 -1.69868 1.91028 -10.5905 -22.2143 -1.69868 -22.2143 37.3759 GPRESSAVG: 8033000 -0.268842 1.91923 -1.37393 1.70887 -10.6451 -21.8109 -1.98056 -22.7708 37.6432 TIMING: 8033000 CPU: 21129.8, 0.00259299/step Wall: 21129.8, 0.00259299/step, 1.41678 hours remaining, 212.199219 MB of memory in use. ENERGY: 8033000 632.0828 1812.6098 1719.0436 101.4993 -212315.9432 18254.8086 0.0000 0.0000 34451.0868 -155344.8123 298.7777 -189795.8991 -155246.9192 299.5552 -52.0678 -21.2695 561540.1193 8.8767 8.9097 PRESSURE: 8034000 328.67 -12.4438 25.552 -12.4441 128.542 36.3502 25.5531 36.3511 178.602 GPRESSURE: 8034000 389.497 36.1835 -21.6126 16.6902 138.531 -10.6883 69.0124 129.403 216.231 PRESSAVG: 8034000 -42.6763 5.50169 -10.3414 5.50168 13.4352 -56.1809 -10.3414 -56.1809 1.88095 GPRESSAVG: 8034000 -42.5708 5.2578 -10.9488 5.57787 13.6842 -56.4929 -9.81385 -55.932 1.64412 TIMING: 8034000 CPU: 21132.3, 0.00257818/step Wall: 21132.3, 0.00257818/step, 1.40797 hours remaining, 212.199219 MB of memory in use. ENERGY: 8034000 632.1497 1807.2497 1710.9285 116.3291 -212822.3004 18887.0451 0.0000 0.0000 34540.3864 -155128.2119 299.5521 -189668.5983 -155041.2335 299.7178 211.9381 248.0866 562876.0068 -9.1200 -9.0808 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8035000 WRITING COORDINATES TO RESTART FILE AT STEP 8035000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8035000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8035000 23.0584 -20.869 117.231 -20.8682 4.8264 41.8599 117.232 41.8593 165.546 GPRESSURE: 8035000 91.9495 -26.3187 124.29 -49.8949 7.45864 106.922 52.7049 -31.6403 185.519 PRESSAVG: 8035000 21.8977 -21.9393 -12.7979 -21.9393 -17.2316 -3.29928 -12.7978 -3.29921 -28.2988 GPRESSAVG: 8035000 22.0313 -22.1694 -12.24 -21.773 -17.2179 -3.24432 -13.4129 -3.62717 -28.4191 TIMING: 8035000 CPU: 21135, 0.00262866/step Wall: 21135, 0.00262866/step, 1.43481 hours remaining, 212.199219 MB of memory in use. ENERGY: 8035000 620.3490 1813.0828 1731.4730 103.7791 -212450.5917 18439.1251 0.0000 0.0000 34490.9274 -155251.8552 299.1232 -189742.7826 -155157.7647 299.1753 64.4770 94.9756 561208.3905 -7.8775 -7.8686 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8035000 PRESSURE: 8036000 16.8697 17.7323 74.6184 17.7322 68.2807 -10.1372 74.6187 -10.136 66.6885 GPRESSURE: 8036000 69.8823 -23.7119 30.5565 -4.51416 119.423 -25.3696 -5.61546 -10.5538 63.0624 PRESSAVG: 8036000 -4.4625 3.27086 20.8693 3.27088 -6.95069 -7.77068 20.8693 -7.77075 9.96671 GPRESSAVG: 8036000 -4.58161 3.2929 20.4155 3.05563 -6.8691 -7.69539 20.8116 -7.51087 10.0339 TIMING: 8036000 CPU: 21137.5, 0.00258501/step Wall: 21137.5, 0.00258501/step, 1.41027 hours remaining, 212.199219 MB of memory in use. ENERGY: 8036000 618.0269 1760.6528 1716.6206 98.6479 -212195.8016 18268.5625 0.0000 0.0000 34636.4521 -155096.8388 300.3853 -189733.2909 -155005.4713 299.8099 50.6130 84.1226 562281.4675 -0.4822 -0.4723 LDB: ============= START OF LOAD BALANCING ============== 21141.5 LDB: ============== END OF LOAD BALANCING =============== 21141.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21141.5 LDB: ============= START OF LOAD BALANCING ============== 21141.7 LDB: Largest compute 5838 load 0.021460 is 17.9% of average load 0.119558 LDB: Average compute 0.001345 is 1.1% of average load 0.119558 LDB: TIME 21141.7 LOAD: AVG 0.119558 MAX 0.165569 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.441 MB LDB: TIME 21141.7 LOAD: AVG 0.119558 MAX 0.165569 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.512 MB LDB: TIME 21141.7 LOAD: AVG 0.119558 MAX 0.165569 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.512 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21141.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21141.7 PRESSURE: 8037000 362.346 -16.5215 -22.7279 -16.522 -49.2657 -133.592 -22.7266 -133.592 195.706 GPRESSURE: 8037000 384.987 69.0865 -13.1259 -34.6594 -1.36009 -83.3897 -42.3696 -116.376 218.877 PRESSAVG: 8037000 10.5153 1.34618 13.0631 1.34619 -36.1315 8.13485 13.063 8.1348 24.8804 GPRESSAVG: 8037000 10.168 1.49816 12.6296 1.4802 -36.1906 8.03892 13.3995 8.20472 25.3583 TIMING: 8037000 CPU: 21140.1, 0.00259445/step Wall: 21140.1, 0.00259445/step, 1.4147 hours remaining, 207.082031 MB of memory in use. ENERGY: 8037000 623.5913 1782.1092 1705.8741 95.3469 -212211.4663 18425.3380 0.0000 0.0000 34852.4456 -154726.7611 302.2585 -189579.2067 -154637.0241 300.5435 169.5954 200.8344 562117.9453 -0.2453 -0.2214 PRESSURE: 8038000 -298.688 44.1275 48.6009 44.128 160.251 -33.3007 48.6002 -33.2986 -149.927 GPRESSURE: 8038000 -234.25 20.1467 144.947 32.4466 121.342 -9.24397 70.081 -47.2409 -80.572 PRESSAVG: 8038000 19.0236 -24.1019 -15.6822 -24.1019 -39.6129 20.5526 -15.6822 20.5526 37.642 GPRESSAVG: 8038000 19.0881 -24.2836 -15.3853 -23.8317 -39.4366 20.7527 -15.6877 20.2648 37.3767 TIMING: 8038000 CPU: 21142.7, 0.00257389/step Wall: 21142.7, 0.00257389/step, 1.40277 hours remaining, 207.082031 MB of memory in use. ENERGY: 8038000 598.7485 1845.0608 1695.9519 96.7598 -211928.2289 18178.9011 0.0000 0.0000 34557.4888 -154955.3179 299.7005 -189512.8067 -154867.3383 300.4924 -96.1213 -64.4932 564037.3984 5.6842 5.6761 PRESSURE: 8039000 174.751 31.3258 -135.401 31.325 202.582 -158.551 -135.401 -158.551 -190.174 GPRESSURE: 8039000 177.384 -27.168 -59.7591 63.5453 245.554 -213.524 -162.258 -103.873 -136.783 PRESSAVG: 8039000 -20.9676 -5.27637 -35.1676 -5.27634 38.1059 21.0958 -35.1676 21.0958 -11.9899 GPRESSAVG: 8039000 -21.122 -5.63937 -34.9255 -5.57137 38.1195 21.0281 -35.3852 21.1909 -11.7904 TIMING: 8039000 CPU: 21145.3, 0.00256457/step Wall: 21145.3, 0.00256457/step, 1.39698 hours remaining, 207.082031 MB of memory in use. ENERGY: 8039000 608.2224 1791.2901 1705.3573 94.5973 -212209.4355 18431.7978 0.0000 0.0000 34400.6045 -155177.5661 298.3399 -189578.1706 -155092.8224 300.1783 62.3864 95.3849 562238.4208 1.7161 1.7357 PRESSURE: 8040000 -139 -62.5041 -67.9085 -62.504 113.096 131.548 -67.909 131.549 26.8927 GPRESSURE: 8040000 -116.218 -99.0266 -68.0725 -74.6361 192.734 108.913 -100.888 160.927 25.391 PRESSAVG: 8040000 5.7208 -19.4237 -5.18906 -19.4237 -10.201 -1.43982 -5.18904 -1.43979 18.0532 GPRESSAVG: 8040000 5.82374 -18.8459 -5.33635 -19.7542 -10.3109 -1.70976 -5.15934 -1.03902 18.1256 TIMING: 8040000 CPU: 21147.9, 0.00258094/step Wall: 21147.9, 0.00258094/step, 1.40518 hours remaining, 207.082031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8040000 570.7969 1869.2626 1697.5346 109.6771 -212174.3659 18256.7050 0.0000 0.0000 34529.2158 -155141.1740 299.4553 -189670.3897 -155048.1426 300.0564 0.3296 33.9688 562678.5429 4.5243 4.5461 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8040000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8040000 WRITING COORDINATES TO RESTART FILE AT STEP 8040000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8040000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 21151.9 LDB: ============== END OF LOAD BALANCING =============== 21151.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21151.9 LDB: ============= START OF LOAD BALANCING ============== 21152.1 LDB: Largest compute 5838 load 0.020785 is 17.4% of average load 0.119581 LDB: Average compute 0.001344 is 1.1% of average load 0.119581 LDB: TIME 21152.1 LOAD: AVG 0.119581 MAX 0.163325 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.59 MB LDB: TIME 21152.1 LOAD: AVG 0.119581 MAX 0.163325 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.672 MB LDB: TIME 21152.1 LOAD: AVG 0.119581 MAX 0.163325 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.672 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21152.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21152.2 PRESSURE: 8041000 -34.8158 -56.0712 6.23559 -56.0704 -85.344 35.5139 6.23545 35.5148 -9.85463 GPRESSURE: 8041000 0.517111 -64.0048 51.7104 -83.7718 -61.1525 33.1353 39.9461 0.700843 26.7977 PRESSAVG: 8041000 8.91986 -14.9375 -7.79019 -14.9375 -20.7516 8.31089 -7.79025 8.31087 8.50514 GPRESSAVG: 8041000 8.62957 -15.2168 -8.07547 -15.0393 -20.3119 8.70647 -7.63641 8.08196 8.44098 TIMING: 8041000 CPU: 21150.5, 0.00268412/step Wall: 21150.5, 0.00268412/step, 1.46061 hours remaining, 210.128906 MB of memory in use. ENERGY: 8041000 638.1405 1829.2597 1700.7603 103.9124 -212202.6303 18209.0695 0.0000 0.0000 34705.4881 -155015.9999 300.9840 -189721.4880 -154922.5128 299.6108 -43.3381 -11.2793 563126.3250 -1.1089 -1.0804 PRESSURE: 8042000 -27.0408 58.1516 -20.7416 58.1512 6.29248 65.6937 -20.7414 65.6953 -45.6115 GPRESSURE: 8042000 41.8593 10.4701 -77.3124 65.3666 -11.1741 74.4773 -19.9442 36.8887 -7.89074 PRESSAVG: 8042000 13.4125 6.70558 18.6311 6.70554 -31.0194 41.4426 18.6311 41.4426 17.1347 GPRESSAVG: 8042000 13.5134 6.36084 18.7966 7.46326 -31.3319 41.2091 18.2657 41.4526 17.0438 TIMING: 8042000 CPU: 21153.1, 0.00257342/step Wall: 21153.1, 0.00257342/step, 1.39965 hours remaining, 210.332031 MB of memory in use. ENERGY: 8042000 640.8302 1782.3861 1726.8024 110.7260 -212508.5547 18467.4859 0.0000 0.0000 34789.7992 -154990.5250 301.7152 -189780.3242 -154902.4970 300.4333 -22.1199 7.5981 562437.7207 -0.1574 -0.2582 PRESSURE: 8043000 -448.782 78.6043 -17.2348 78.6047 -132.032 31.2472 -17.236 31.2475 -46.7299 GPRESSURE: 8043000 -400.809 127.961 31.2096 95.7867 -102.924 63.0538 -41.9802 6.59335 -26.449 PRESSAVG: 8043000 -2.30979 -34.6875 -15.3209 -34.6875 9.17185 -14.4503 -15.3209 -14.4503 -5.22533 GPRESSAVG: 8043000 -2.29046 -34.4724 -15.3807 -34.9794 9.46419 -14.2839 -14.7678 -14.5394 -5.24418 TIMING: 8043000 CPU: 21155.7, 0.00257771/step Wall: 21155.7, 0.00257771/step, 1.40127 hours remaining, 210.332031 MB of memory in use. ENERGY: 8043000 606.8263 1839.2217 1693.5256 98.8183 -212122.6076 18035.3241 0.0000 0.0000 34695.7085 -155153.1832 300.8992 -189848.8917 -155058.8937 299.9202 -209.1813 -176.7273 562495.0449 0.5456 0.6432 PRESSURE: 8044000 217.603 109.563 40.2024 109.563 156.261 -53.3768 40.2027 -53.3773 139.567 GPRESSURE: 8044000 266.89 18.7366 48.3451 118.358 201.332 26.2822 52.0339 -197.389 145.865 PRESSAVG: 8044000 -7.15266 13.6316 8.9495 13.6315 4.62799 -21.2669 8.94949 -21.267 -6.76693 GPRESSAVG: 8044000 -7.14086 13.8112 8.99942 13.6035 4.74942 -21.7353 8.95152 -21.1907 -6.82165 TIMING: 8044000 CPU: 21158.3, 0.00259295/step Wall: 21158.3, 0.00259295/step, 1.40883 hours remaining, 210.332031 MB of memory in use. ENERGY: 8044000 592.5319 1779.9059 1708.8967 108.9631 -212741.3911 18522.6617 0.0000 0.0000 34559.3681 -155469.0637 299.7168 -190028.4318 -155373.1597 299.2785 171.1435 204.6956 560909.7126 -3.0972 -3.0710 LDB: ============= START OF LOAD BALANCING ============== 21162.2 LDB: ============== END OF LOAD BALANCING =============== 21162.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21162.2 LDB: ============= START OF LOAD BALANCING ============== 21162.5 LDB: Largest compute 5838 load 0.021215 is 17.7% of average load 0.119536 LDB: Average compute 0.001344 is 1.1% of average load 0.119536 LDB: TIME 21162.5 LOAD: AVG 0.119536 MAX 0.164458 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.586 MB LDB: TIME 21162.5 LOAD: AVG 0.119536 MAX 0.164458 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.609 MB LDB: TIME 21162.5 LOAD: AVG 0.119536 MAX 0.164458 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.609 MB LDB: ============== END OF LOAD BALANCING =============== 21162.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21162.5 PRESSURE: 8045000 43.6224 -61.7999 -1.28645 -61.8002 414.445 57.2773 -1.28546 57.2774 466.229 GPRESSURE: 8045000 93.6402 -85.9282 19.7131 -74.5096 424.984 28.2758 -16.5408 -30.3098 498.58 PRESSAVG: 8045000 -37.9219 12.319 -2.18883 12.319 0.660229 3.87769 -2.1888 3.87761 61.8945 GPRESSAVG: 8045000 -37.9133 12.1956 -1.92369 11.9779 0.496135 4.35604 -2.16511 3.8925 62.298 TIMING: 8045000 CPU: 21160.9, 0.00259973/step Wall: 21160.9, 0.00259973/step, 1.4118 hours remaining, 208.125000 MB of memory in use. ENERGY: 8045000 573.6719 1871.0598 1704.5989 104.4620 -212511.1475 18625.5049 0.0000 0.0000 34607.4716 -155024.3785 300.1339 -189631.8501 -154941.0039 299.7888 308.0990 339.0680 559957.4158 8.2109 8.2936 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8045000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8045000 WRITING COORDINATES TO RESTART FILE AT STEP 8045000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8045000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8046000 -53.2714 -46.0075 -119.081 -46.0083 173.607 -86.8921 -119.081 -86.893 -57.9058 GPRESSURE: 8046000 -22.7318 -7.34347 -32.8009 -69.0275 187.184 -36.0135 -180.565 -168.928 -2.31674 PRESSAVG: 8046000 -13.7845 -23.9022 -2.95168 -23.9022 -23.6033 5.92628 -2.95167 5.92627 42.3467 GPRESSAVG: 8046000 -13.6205 -24.0445 -2.81936 -24.0663 -23.6234 5.71405 -2.76181 5.97245 42.2862 TIMING: 8046000 CPU: 21163.6, 0.00274562/step Wall: 21163.6, 0.00274562/step, 1.49026 hours remaining, 208.328125 MB of memory in use. ENERGY: 8046000 599.0893 1839.6672 1682.2952 112.3990 -212305.0741 18227.0812 0.0000 0.0000 34299.9196 -155544.6225 297.4667 -189844.5422 -155455.2300 299.6577 20.8100 54.0450 561740.2696 1.6529 1.6808 PRESSURE: 8047000 -240.004 -29.9178 -125.741 -29.9164 -151.257 162.611 -125.741 162.612 31.874 GPRESSURE: 8047000 -182.189 -117.639 -135.121 77.8143 -124.233 181.12 -124.531 80.5371 55.8821 PRESSAVG: 8047000 -4.45726 21.2214 4.14103 21.2214 36.4418 11.56 4.14108 11.56 -17.2416 GPRESSAVG: 8047000 -4.48528 21.0672 3.73047 21.6818 36.7593 11.3644 4.05656 11.7141 -17.6754 TIMING: 8047000 CPU: 21166.2, 0.00258888/step Wall: 21166.2, 0.00258888/step, 1.40447 hours remaining, 208.328125 MB of memory in use. ENERGY: 8047000 599.4376 1768.1305 1730.3512 104.3991 -211973.1850 17999.3011 0.0000 0.0000 34426.7576 -155344.8078 298.5667 -189771.5654 -155247.3350 298.9437 -119.7957 -83.5133 561960.1543 4.9143 4.8662 PRESSURE: 8048000 -12.8669 42.5018 111.147 42.5021 -172.496 -82.05 111.147 -82.0518 57.0766 GPRESSURE: 8048000 -35.2205 52.3731 97.116 49.4357 -170.975 -87.7033 153.675 -76.8966 183.135 PRESSAVG: 8048000 17.4321 52.0115 -0.3741 52.0115 20.7051 11.4198 -0.37406 11.4198 -14.1348 GPRESSAVG: 8048000 17.2997 52.2365 -0.576271 52.1618 20.3092 11.2787 -0.276822 11.2014 -13.8003 TIMING: 8048000 CPU: 21168.8, 0.00258624/step Wall: 21168.8, 0.00258624/step, 1.40232 hours remaining, 208.328125 MB of memory in use. ENERGY: 8048000 604.8373 1776.8276 1704.8737 91.4094 -211966.1503 18150.2940 0.0000 0.0000 34410.8385 -155227.0698 298.4286 -189637.9083 -155141.5697 299.0950 -42.7620 -7.6868 562762.7518 8.0008 7.9362 LDB: ============= START OF LOAD BALANCING ============== 21172.7 LDB: ============== END OF LOAD BALANCING =============== 21172.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21172.7 LDB: ============= START OF LOAD BALANCING ============== 21173 LDB: Largest compute 5838 load 0.020982 is 17.5% of average load 0.119568 LDB: Average compute 0.001343 is 1.1% of average load 0.119568 LDB: TIME 21173 LOAD: AVG 0.119568 MAX 0.16426 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.926 MB LDB: TIME 21173 LOAD: AVG 0.119568 MAX 0.16426 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.926 MB LDB: TIME 21173 LOAD: AVG 0.119568 MAX 0.16426 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.926 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21173 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21173 PRESSURE: 8049000 -68.9312 157.363 17.6089 157.364 -127.058 -26.4561 17.6078 -26.4563 -299.397 GPRESSURE: 8049000 4.99397 134.557 -14.4567 105.825 -149.79 -76.3784 69.0895 -20.9013 -251.803 PRESSAVG: 8049000 19.7232 15.0216 -4.79647 15.0216 -32.0379 -36.5529 -4.79644 -36.5529 19.4708 GPRESSAVG: 8049000 19.5105 14.9272 -4.73961 15.2735 -31.6131 -36.2735 -5.07606 -36.5384 19.2802 TIMING: 8049000 CPU: 21171.4, 0.00259236/step Wall: 21171.4, 0.00259236/step, 1.40491 hours remaining, 208.113281 MB of memory in use. ENERGY: 8049000 620.8110 1807.3742 1695.8839 100.9326 -212376.2396 18162.7629 0.0000 0.0000 34397.3554 -155591.1196 298.3117 -189988.4750 -155504.8696 299.1087 -165.1288 -132.1996 561685.2781 2.3854 2.3925 PRESSURE: 8050000 -119.124 -45.6217 -141.464 -45.6216 -246.974 93.6329 -141.465 93.6334 54.2039 GPRESSURE: 8050000 -107.612 -19.3957 -109.921 -85.3762 -224.974 113.552 -55.2293 103.415 120.149 PRESSAVG: 8050000 -14.0689 27.4366 1.80115 27.4365 -17.4908 2.49822 1.80113 2.49824 29.5797 GPRESSAVG: 8050000 -13.9387 27.5491 1.95299 27.1689 -17.9209 2.45706 1.80736 2.76239 29.8372 TIMING: 8050000 CPU: 21174, 0.00258448/step Wall: 21174, 0.00258448/step, 1.39993 hours remaining, 208.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8050000 607.6952 1778.6242 1701.1729 95.8080 -212172.1059 18205.4824 0.0000 0.0000 34398.1625 -155385.1607 298.3187 -189783.3232 -155295.8958 299.0351 -103.9647 -70.8124 562950.0750 -0.6600 -0.6742 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8050000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8050000 WRITING COORDINATES TO RESTART FILE AT STEP 8050000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8050000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8051000 0.911779 -38.4059 1.14124 -38.4063 142.688 -104.425 1.14217 -104.423 -218.658 GPRESSURE: 8051000 73.3473 -6.95311 25.9584 -89.7891 100.97 -140.079 73.2363 -154.428 -148.173 PRESSAVG: 8051000 -25.4295 -27.3069 26.3758 -27.307 44.5121 59.7201 26.3758 59.7201 -6.12126 GPRESSAVG: 8051000 -25.5417 -27.4988 26.4811 -27.2846 44.7052 60.0994 26.1951 59.4597 -6.45229 TIMING: 8051000 CPU: 21176.6, 0.00261918/step Wall: 21176.6, 0.00261918/step, 1.418 hours remaining, 208.183594 MB of memory in use. ENERGY: 8051000 590.5196 1771.9317 1738.9406 110.6789 -212195.4353 18202.7601 0.0000 0.0000 34588.6777 -155191.9266 299.9709 -189780.6043 -155098.1930 299.3239 -25.0194 8.7150 561639.9629 4.3204 4.2371 PRESSURE: 8052000 -329.67 -115.766 -5.26721 -115.765 158.768 18.5132 -5.26765 18.5124 75.8312 GPRESSURE: 8052000 -274.585 -91.5361 1.61968 -116.068 198.275 9.27835 -41.7317 78.0022 80.3888 PRESSAVG: 8052000 -14.853 -2.67049 26.8853 -2.67049 23.6499 -18.2 26.8853 -18.2 -5.29546 GPRESSAVG: 8052000 -14.7852 -2.49147 27.1729 -2.73547 23.8207 -18.7489 26.7765 -17.9014 -5.41935 TIMING: 8052000 CPU: 21179.2, 0.00257723/step Wall: 21179.2, 0.00257723/step, 1.39457 hours remaining, 208.328125 MB of memory in use. ENERGY: 8052000 603.1964 1761.3334 1722.4257 92.0004 -212335.2081 18327.1465 0.0000 0.0000 34557.7341 -155271.3716 299.7026 -189829.1057 -155174.3793 299.7427 -31.6905 1.3594 562815.7721 1.1671 1.2054 LDB: ============= START OF LOAD BALANCING ============== 21183.1 LDB: ============== END OF LOAD BALANCING =============== 21183.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21183.1 LDB: ============= START OF LOAD BALANCING ============== 21183.4 LDB: Largest compute 5838 load 0.020680 is 17.3% of average load 0.119591 LDB: Average compute 0.001339 is 1.1% of average load 0.119591 LDB: TIME 21183.4 LOAD: AVG 0.119591 MAX 0.165367 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.531 MB LDB: TIME 21183.4 LOAD: AVG 0.119591 MAX 0.165367 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.535 MB LDB: TIME 21183.4 LOAD: AVG 0.119591 MAX 0.165367 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.535 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21183.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21183.4 PRESSURE: 8053000 165.9 53.6581 46.6509 53.6586 -26.5914 -174.84 46.6504 -174.84 -134.691 GPRESSURE: 8053000 156.582 26.2601 -8.91878 45.0886 39.006 -227.375 5.93127 -137.574 -89.115 PRESSAVG: 8053000 5.07395 -2.36633 37.254 -2.36633 21.2137 -12.6737 37.254 -12.6737 -12.9057 GPRESSAVG: 8053000 5.05398 -2.4219 37.0166 -2.69224 20.8843 -12.5478 37.4286 -13.0556 -12.4873 TIMING: 8053000 CPU: 21181.8, 0.00259166/step Wall: 21181.8, 0.00259166/step, 1.40166 hours remaining, 208.804688 MB of memory in use. ENERGY: 8053000 630.9818 1776.5528 1721.3807 99.4611 -212179.3160 18164.3476 0.0000 0.0000 34772.7437 -155013.8482 301.5673 -189786.5920 -154922.7728 300.3115 1.5389 35.4909 561931.7002 4.4606 4.4837 PRESSURE: 8054000 20.0626 -69.013 13.113 -69.0132 -244.163 -198.442 13.1137 -198.442 -283.509 GPRESSURE: 8054000 61.905 -51.3939 47.6552 15.3963 -235.241 -132.676 -50.4245 -260.512 -242.058 PRESSAVG: 8054000 19.6934 29.4289 18.6513 29.4289 -16.1965 -24.5586 18.6513 -24.5587 -2.38956 GPRESSAVG: 8054000 19.8756 29.2763 18.9702 30.0318 -16.0294 -24.1982 18.8111 -24.6785 -2.64539 TIMING: 8054000 CPU: 21184.4, 0.00258245/step Wall: 21184.4, 0.00258245/step, 1.39596 hours remaining, 209.113281 MB of memory in use. ENERGY: 8054000 577.6658 1806.0730 1713.7758 98.7231 -211746.9414 17756.4510 0.0000 0.0000 34615.4956 -155178.7571 300.2035 -189794.2527 -155082.3554 300.1549 -169.2031 -138.4647 562072.0634 0.3691 0.4003 PRESSURE: 8055000 -86.7343 60.8318 -118.772 60.8313 -239.75 -57.5075 -118.772 -57.5063 -129.832 GPRESSURE: 8055000 -52.9784 3.25947 -72.8171 106.383 -190.822 -32.3337 -76.118 -46.4005 -95.0521 PRESSAVG: 8055000 20.0649 11.9009 14.5203 11.9009 22.2472 -23.3459 14.5203 -23.3458 -49.0849 GPRESSAVG: 8055000 19.894 12.0247 14.6488 11.7487 22.1273 -23.293 14.131 -23.3853 -48.8899 TIMING: 8055000 CPU: 21186.9, 0.0025876/step Wall: 21186.9, 0.0025876/step, 1.39802 hours remaining, 209.113281 MB of memory in use. ENERGY: 8055000 616.0793 1763.0109 1706.7340 83.6557 -212041.8578 17928.2280 0.0000 0.0000 34541.6350 -155402.5149 299.5630 -189944.1500 -155307.9319 299.3522 -152.1055 -112.9510 561382.4403 -2.2576 -2.2895 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8055000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8055000 WRITING COORDINATES TO RESTART FILE AT STEP 8055000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8055000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8056000 258.692 25.6223 -43.6508 25.6208 109.561 -49.772 -43.651 -49.7707 153.223 GPRESSURE: 8056000 269.02 81.231 -40.7407 -56.7689 150.1 -90.7655 18.1122 -64.0222 200.608 PRESSAVG: 8056000 34.4782 -25.6557 4.6144 -25.6557 5.60534 -15.9051 4.61439 -15.9051 -35.1195 GPRESSAVG: 8056000 34.6486 -25.5871 4.11041 -26.2808 5.54718 -16.1747 4.45592 -15.2316 -35.3247 TIMING: 8056000 CPU: 21189.5, 0.00260208/step Wall: 21189.5, 0.00260208/step, 1.40512 hours remaining, 209.238281 MB of memory in use. ENERGY: 8056000 630.4562 1763.4744 1701.6882 90.7299 -212383.0496 18602.0225 0.0000 0.0000 34557.3533 -155037.3252 299.6993 -189594.6785 -154941.4744 299.7979 173.8254 206.5761 561040.2540 1.6547 1.6237 LDB: ============= START OF LOAD BALANCING ============== 21193.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 21193.5 LDB: =============== DONE WITH MIGRATION ================ 21193.5 LDB: ============= START OF LOAD BALANCING ============== 21193.7 LDB: Largest compute 5838 load 0.023525 is 19.7% of average load 0.119560 LDB: Average compute 0.001348 is 1.1% of average load 0.119560 LDB: TIME 21193.7 LOAD: AVG 0.11956 MAX 0.16556 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 210.074 MB LDB: TIME 21193.7 LOAD: AVG 0.11956 MAX 0.16556 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.277 MB LDB: TIME 21193.7 LOAD: AVG 0.11956 MAX 0.16556 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.277 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21193.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21193.7 PRESSURE: 8057000 -94.2387 13.9062 27.4079 13.9061 -64.5077 45.9225 27.4073 45.9228 -227.751 GPRESSURE: 8057000 0.261561 -8.5394 62.3059 64.482 -76.3618 68.9496 -17.175 13.1979 -221.594 PRESSAVG: 8057000 23.6542 37.9047 7.4099 37.9048 4.55659 27.6934 7.40989 27.6934 -17.4837 GPRESSAVG: 8057000 23.5178 37.8995 7.65298 38.4567 4.60676 28.1927 7.1447 27.217 -17.326 TIMING: 8057000 CPU: 21192.1, 0.00259291/step Wall: 21192.1, 0.00259291/step, 1.39945 hours remaining, 210.070312 MB of memory in use. ENERGY: 8057000 631.1054 1775.1543 1695.7110 108.9832 -211892.7915 18008.0708 0.0000 0.0000 34634.0933 -155039.6734 300.3648 -189673.7667 -154950.1504 300.0854 -128.8323 -99.2316 563193.8781 3.5757 3.5995 PRESSURE: 8058000 44.4507 69.434 -127.501 69.4338 106.387 118.789 -127.501 118.789 24.5639 GPRESSURE: 8058000 83.7707 39.1609 -120.282 67.9024 96.6189 210.389 -68.608 45.423 95.4222 PRESSAVG: 8058000 -11.0429 45.033 -10.6425 45.033 -1.08033 29.0128 -10.6425 29.0128 5.69276 GPRESSAVG: 8058000 -10.9532 44.5854 -10.7823 44.9901 -1.08188 28.5292 -9.81313 28.905 5.63375 TIMING: 8058000 CPU: 21194.7, 0.00257974/step Wall: 21194.7, 0.00257974/step, 1.39162 hours remaining, 210.070312 MB of memory in use. ENERGY: 8058000 621.8342 1754.7582 1714.0531 87.7422 -212245.2788 18238.7591 0.0000 0.0000 34369.6697 -155458.4622 298.0716 -189828.1320 -155375.0867 299.3530 58.4673 91.9372 560067.6815 -2.1435 -2.1338 PRESSURE: 8059000 -177.051 -66.475 56.3608 -66.4746 -167.592 114.484 56.3619 114.482 139.338 GPRESSURE: 8059000 -153.237 -48.3944 4.9926 -118.719 -116.191 83.3811 49.3669 120.971 168.641 PRESSAVG: 8059000 -34.4033 8.35421 10.9961 8.35422 -3.1297 10.5488 10.9961 10.5489 51.2067 GPRESSAVG: 8059000 -34.3933 8.41564 10.7822 8.45607 -3.17457 10.9591 10.8596 10.735 51.1088 TIMING: 8059000 CPU: 21197.3, 0.00258517/step Wall: 21197.3, 0.00258517/step, 1.39384 hours remaining, 210.070312 MB of memory in use. ENERGY: 8059000 633.5380 1768.9773 1731.9016 97.7622 -212429.6691 18250.6815 0.0000 0.0000 34514.9740 -155431.8344 299.3318 -189946.8085 -155340.0418 299.1994 -68.4349 -33.5957 562468.0671 4.5579 4.5137 PRESSURE: 8060000 -409.449 -7.4517 99.9315 -7.45092 -5.15253 -63.8369 99.9305 -63.8372 132.576 GPRESSURE: 8060000 -328.352 -115.06 135.836 50.6156 15.4278 -33.7973 64.8472 -17.5811 144.436 PRESSAVG: 8060000 17.161 11.7497 6.12371 11.7497 -6.46118 -25.4692 6.1237 -25.4691 -1.88437 GPRESSAVG: 8060000 17.188 11.8144 6.20617 11.6534 -6.62298 -25.5723 6.07208 -25.375 -1.68015 TIMING: 8060000 CPU: 21199.9, 0.0025745/step Wall: 21199.9, 0.0025745/step, 1.38737 hours remaining, 210.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8060000 602.0366 1803.6392 1736.0138 101.3426 -212291.9471 18091.3666 0.0000 0.0000 34482.0597 -155475.4886 299.0463 -189957.5483 -155368.5800 299.1918 -94.0085 -56.1626 560046.4536 2.9385 2.9616 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8060000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8060000 WRITING COORDINATES TO RESTART FILE AT STEP 8060000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8060000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 21203.9 LDB: ============== END OF LOAD BALANCING =============== 21203.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21203.9 LDB: ============= START OF LOAD BALANCING ============== 21204.1 LDB: Largest compute 5838 load 0.022328 is 18.7% of average load 0.119618 LDB: Average compute 0.001347 is 1.1% of average load 0.119618 LDB: TIME 21204.1 LOAD: AVG 0.119618 MAX 0.163091 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.645 MB LDB: TIME 21204.1 LOAD: AVG 0.119618 MAX 0.163091 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.648 MB LDB: TIME 21204.1 LOAD: AVG 0.119618 MAX 0.163091 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.648 MB LDB: ============== END OF LOAD BALANCING =============== 21204.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21204.2 PRESSURE: 8061000 138.444 -65.3283 50.6592 -65.3276 289.324 -58.8403 50.659 -58.8403 161.056 GPRESSURE: 8061000 157.515 -98.2295 33.7074 -91.6132 356.147 -103.28 80.7951 -90.257 182.72 PRESSAVG: 8061000 4.01802 22.1085 -8.04302 22.1085 -16.9975 -6.22631 -8.04304 -6.22632 17.5192 GPRESSAVG: 8061000 4.04145 22.2559 -7.76777 22.3241 -16.9804 -5.97796 -8.3419 -6.02221 17.4788 TIMING: 8061000 CPU: 21202.5, 0.00266901/step Wall: 21202.5, 0.00266901/step, 1.43756 hours remaining, 207.757812 MB of memory in use. ENERGY: 8061000 616.2859 1826.3227 1706.5546 97.8602 -212761.6287 18743.4291 0.0000 0.0000 34156.7626 -155614.4135 296.2252 -189771.1761 -155526.8960 298.9140 196.2746 232.1275 560346.5476 1.5133 1.5133 PRESSURE: 8062000 -81.8952 59.2345 -11.5704 59.2335 76.8587 6.76621 -11.5712 6.76761 85.6924 GPRESSURE: 8062000 -43.4815 22.3232 -44.658 140.265 106.209 47.5906 -3.99353 -52.6034 118.876 PRESSAVG: 8062000 40.5142 4.30163 2.97568 4.30165 -42.7656 -6.20349 2.97572 -6.20353 13.7879 GPRESSAVG: 8062000 40.3625 4.42771 2.82294 4.52116 -42.5601 -6.48101 3.07477 -6.33533 13.941 TIMING: 8062000 CPU: 21205.1, 0.0025773/step Wall: 21205.1, 0.0025773/step, 1.38745 hours remaining, 207.960938 MB of memory in use. ENERGY: 8062000 617.0977 1730.5848 1705.4231 104.4423 -212548.7653 18359.5854 0.0000 0.0000 34507.3437 -155524.2882 299.2656 -190031.6319 -155427.1880 298.7092 26.8853 60.5345 561715.0604 3.8455 3.9145 PRESSURE: 8063000 58.6442 92.9659 92.2843 92.9655 -58.4411 -331.565 92.2838 -331.565 -212.372 GPRESSURE: 8063000 62.9203 137.784 67.084 42.5793 38.3609 -200.083 81.3131 -327.695 -219.678 PRESSAVG: 8063000 15.482 19.916 -4.10345 19.916 14.2913 -30.2642 -4.10344 -30.2642 -26.1315 GPRESSAVG: 8063000 15.1242 20.089 -4.3084 19.515 14.4368 -29.8499 -4.04572 -30.4935 -25.971 TIMING: 8063000 CPU: 21207.7, 0.00258105/step Wall: 21207.7, 0.00258105/step, 1.38875 hours remaining, 207.960938 MB of memory in use. ENERGY: 8063000 616.7010 1763.8928 1744.3449 103.6106 -212863.1102 18279.9726 0.0000 0.0000 34399.9070 -155954.6813 298.3338 -190354.5883 -155864.7087 298.3118 -70.7229 -39.4654 560574.4615 1.2139 1.1967 PRESSURE: 8064000 90.9751 2.09745 19.7274 2.09741 -124.016 238.869 19.7272 238.87 7.74717 GPRESSURE: 8064000 117.85 41.7639 30.8542 -35.7208 -78.0434 270.372 32.8846 187.358 45.2283 PRESSAVG: 8064000 -10.5406 0.651454 14.7689 0.651406 26.5832 -20.43 14.7689 -20.43 -26.3018 GPRESSAVG: 8064000 -10.79 0.536352 14.8597 0.688525 26.5267 -20.7354 15.0255 -19.9805 -26.1585 TIMING: 8064000 CPU: 21210.3, 0.00257351/step Wall: 21210.3, 0.00257351/step, 1.38398 hours remaining, 207.960938 MB of memory in use. ENERGY: 8064000 553.7920 1842.1471 1703.6439 92.8897 -212852.4798 18222.3519 0.0000 0.0000 34292.7617 -156144.8936 297.4046 -190437.6553 -156053.8034 296.7101 -8.4312 28.3449 559327.7698 -3.4197 -3.4739 LDB: ============= START OF LOAD BALANCING ============== 21214.2 LDB: ============== END OF LOAD BALANCING =============== 21214.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21214.2 LDB: ============= START OF LOAD BALANCING ============== 21214.5 LDB: Largest compute 5838 load 0.022135 is 18.5% of average load 0.119590 LDB: Average compute 0.001349 is 1.1% of average load 0.119590 LDB: TIME 21214.5 LOAD: AVG 0.11959 MAX 0.162789 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.387 MB LDB: TIME 21214.5 LOAD: AVG 0.11959 MAX 0.162789 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.387 MB LDB: TIME 21214.5 LOAD: AVG 0.11959 MAX 0.162789 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.387 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21214.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21214.5 PRESSURE: 8065000 193.234 -84.1485 -3.05171 -84.1488 -31.8017 -194.791 -3.05192 -194.79 273.8 GPRESSURE: 8065000 198.54 -142.733 61.0723 -72.6607 48.6939 -142.044 11.2134 -254.838 290.113 PRESSAVG: 8065000 2.29786 11.1806 -10.8447 11.1806 -21.885 -17.2472 -10.8447 -17.2472 25.0707 GPRESSAVG: 8065000 2.78613 11.236 -10.5663 11.4239 -22.2782 -17.5524 -10.942 -17.5732 24.9861 TIMING: 8065000 CPU: 21212.9, 0.00259423/step Wall: 21212.9, 0.00259423/step, 1.3944 hours remaining, 206.902344 MB of memory in use. ENERGY: 8065000 599.1218 1762.2490 1742.0068 93.8790 -212912.1746 18450.5301 0.0000 0.0000 34579.8050 -155684.5829 299.8940 -190264.3878 -155590.4971 297.8941 145.0773 179.1156 559653.8725 1.8279 1.8313 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8065000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8065000 WRITING COORDINATES TO RESTART FILE AT STEP 8065000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8065000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8066000 -89.4034 82.9403 -141.225 82.9402 -59.3662 -98.8384 -141.226 -98.8368 -149.109 GPRESSURE: 8066000 -92.8059 94.8261 -129.184 38.3883 25.712 -14.4992 -95.0125 -91.6428 -120.493 PRESSAVG: 8066000 22.4301 9.09706 13.4474 9.09709 -35.9589 -0.30788 13.4474 -0.307885 7.72086 GPRESSAVG: 8066000 22.4807 9.17653 13.4637 8.90187 -35.6572 0.183988 13.8917 -0.318558 7.42209 TIMING: 8066000 CPU: 21215.5, 0.00264429/step Wall: 21215.5, 0.00264429/step, 1.42057 hours remaining, 206.902344 MB of memory in use. ENERGY: 8066000 595.1367 1824.3674 1714.2179 107.9979 -212539.0609 18119.4872 0.0000 0.0000 34658.4696 -155519.3841 300.5762 -190177.8537 -155425.5814 299.3552 -99.2928 -62.5289 560388.5747 -1.9360 -1.9181 PRESSURE: 8067000 105.831 108.231 32.2094 108.231 -29.9745 82.2496 32.2093 82.2496 150.319 GPRESSURE: 8067000 213.838 125.818 42.0742 88.0516 -11.8875 82.5644 -53.8565 83.112 127.365 PRESSAVG: 8067000 24.316 -20.7733 -2.89513 -20.7733 25.4424 23.1957 -2.89513 23.1957 -25.7082 GPRESSAVG: 8067000 24.4259 -20.6304 -2.82309 -20.9353 25.2513 23.0966 -3.6253 23.559 -25.4415 TIMING: 8067000 CPU: 21218.1, 0.00257106/step Wall: 21218.1, 0.00257106/step, 1.38052 hours remaining, 206.902344 MB of memory in use. ENERGY: 8067000 609.1360 1870.9279 1726.3123 97.4602 -212664.6550 18364.2120 0.0000 0.0000 34531.2662 -155465.3405 299.4730 -189996.6067 -155378.4915 298.8697 75.3920 109.7720 560354.4540 8.0167 8.0785 PRESSURE: 8068000 -132.868 2.59304 35.8474 2.59444 -100.094 -114.379 35.8478 -114.379 63.9173 GPRESSURE: 8068000 -87.5045 41.5162 29.2676 15.7893 -107.27 -104.382 66.4289 -166.365 131.017 PRESSAVG: 8068000 3.57776 27.584 -2.8197 27.584 -14.5058 -4.1714 -2.81968 -4.17138 18.7674 GPRESSAVG: 8068000 3.77132 27.4158 -3.01821 28.0788 -14.4229 -4.19096 -2.3279 -4.67557 18.7472 TIMING: 8068000 CPU: 21220.7, 0.00257777/step Wall: 21220.7, 0.00257777/step, 1.3834 hours remaining, 206.902344 MB of memory in use. ENERGY: 8068000 625.3598 1793.2682 1712.5223 93.4834 -212683.8950 18463.9957 0.0000 0.0000 34455.0284 -155540.2372 298.8119 -189995.2655 -155438.6735 298.9417 -56.3484 -21.2525 562064.4106 2.6131 2.6985 LDB: ============= START OF LOAD BALANCING ============== 21224.6 LDB: ============== END OF LOAD BALANCING =============== 21224.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21224.6 LDB: ============= START OF LOAD BALANCING ============== 21224.9 LDB: Largest compute 5838 load 0.021653 is 18.1% of average load 0.119549 LDB: Average compute 0.001345 is 1.1% of average load 0.119549 LDB: TIME 21224.9 LOAD: AVG 0.119549 MAX 0.166132 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.988 MB LDB: TIME 21224.9 LOAD: AVG 0.119549 MAX 0.166132 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.133 MB LDB: TIME 21224.9 LOAD: AVG 0.119549 MAX 0.166132 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.133 MB LDB: ============== END OF LOAD BALANCING =============== 21224.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21224.9 PRESSURE: 8069000 79.833 -125.119 -109.561 -125.118 -77.3928 38.6823 -109.561 38.6835 -249.963 GPRESSURE: 8069000 96.0252 -143.336 -112.81 -103.674 -24.5264 37.7792 -143.076 80.553 -214.08 PRESSAVG: 8069000 -19.208 13.057 19.0649 13.057 2.62878 6.802 19.0649 6.80206 6.6589 GPRESSAVG: 8069000 -19.2558 13.3202 18.9193 12.5764 2.72062 6.74081 19.5221 6.99373 6.81999 TIMING: 8069000 CPU: 21223.3, 0.00259241/step Wall: 21223.3, 0.00259241/step, 1.39054 hours remaining, 208.464844 MB of memory in use. ENERGY: 8069000 608.2830 1837.2960 1710.2307 118.9736 -212494.2318 18335.5143 0.0000 0.0000 34378.4520 -155505.4822 298.1478 -189883.9341 -155414.5319 298.5516 -82.5076 -47.5270 562715.0176 -3.3068 -3.2384 PRESSURE: 8070000 -24.7046 -188.88 94.7337 -188.881 -65.6906 -110.547 94.7349 -110.546 13.704 GPRESSURE: 8070000 27.999 -231.213 62.8334 -172.055 -38.6342 -81.6328 84.714 -173.156 34.7573 PRESSAVG: 8070000 49.7717 -3.25222 27.3826 -3.25219 9.93277 -24.0765 27.3826 -24.0765 -29.8612 GPRESSAVG: 8070000 49.659 -3.66952 27.3417 -2.76836 10.0789 -24.2124 27.255 -24.4516 -29.8444 TIMING: 8070000 CPU: 21225.8, 0.00257183/step Wall: 21225.8, 0.00257183/step, 1.37878 hours remaining, 208.738281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8070000 624.0468 1768.2131 1709.4257 97.7210 -212572.7244 18224.9098 0.0000 0.0000 34602.8836 -155545.5244 300.0942 -190148.4080 -155457.1988 298.9429 -25.5637 8.0407 561155.5751 9.9477 9.9645 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8070000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8070000 WRITING COORDINATES TO RESTART FILE AT STEP 8070000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8070000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8071000 -195.842 22.2729 -121.713 22.2733 -63.9963 119.869 -121.713 119.87 8.43973 GPRESSURE: 8071000 -152.99 99.0842 -39.7642 9.88683 -16.7868 151.628 -185.624 61.1784 19.5372 PRESSAVG: 8071000 -1.98061 -5.5427 0.0540681 -5.54266 -12.2856 -1.76438 0.0540602 -1.76438 -2.44952 GPRESSAVG: 8071000 -2.00477 -5.66202 0.420298 -5.95287 -12.0305 -1.60579 -0.0537274 -1.60023 -2.5107 TIMING: 8071000 CPU: 21228.4, 0.00260067/step Wall: 21228.4, 0.00260067/step, 1.39353 hours remaining, 208.738281 MB of memory in use. ENERGY: 8071000 655.1187 1750.7119 1725.5244 99.4047 -212417.4471 18395.8410 0.0000 0.0000 34413.2463 -155377.6002 298.4495 -189790.8465 -155287.3134 299.2438 -83.7995 -50.0799 563205.5711 -5.5719 -5.5153 PRESSURE: 8072000 87.5489 -48.8615 119.189 -48.8632 -17.6848 -87.3381 119.188 -87.337 -309.295 GPRESSURE: 8072000 121.833 -89.6728 71.8227 -104.946 30.8541 -8.29616 112.024 -86.3079 -290.519 PRESSAVG: 8072000 16.6421 4.81652 -21.2923 4.81651 1.07739 20.7561 -21.2923 20.7561 -41.4254 GPRESSAVG: 8072000 16.6696 4.84863 -21.5995 5.48379 1.05273 20.5363 -21.2279 21.0632 -41.4548 TIMING: 8072000 CPU: 21231, 0.00258094/step Wall: 21231, 0.00258094/step, 1.38224 hours remaining, 208.738281 MB of memory in use. ENERGY: 8072000 586.1960 1795.9622 1715.4519 98.8434 -212408.1185 18197.9642 0.0000 0.0000 34375.4480 -155638.2528 298.1217 -190013.7008 -155545.4212 299.3433 -79.8102 -45.9438 560222.8586 -7.9020 -7.9108 LDB: ============= START OF LOAD BALANCING ============== 21234.9 LDB: ============== END OF LOAD BALANCING =============== 21234.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21234.9 LDB: ============= START OF LOAD BALANCING ============== 21235.2 LDB: Largest compute 5838 load 0.020849 is 17.4% of average load 0.119742 LDB: Average compute 0.001343 is 1.1% of average load 0.119742 LDB: TIME 21235.2 LOAD: AVG 0.119742 MAX 0.164752 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.738 MB LDB: TIME 21235.2 LOAD: AVG 0.119742 MAX 0.164752 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.738 MB LDB: TIME 21235.2 LOAD: AVG 0.119742 MAX 0.164752 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.738 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21235.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21235.2 PRESSURE: 8073000 -89.6219 -136.979 29.2717 -136.979 -359.381 55.3648 29.2718 55.3641 -88.1868 GPRESSURE: 8073000 12.0159 -112.745 35.4171 -49.922 -355.357 117.097 -38.2508 109.343 -95.403 PRESSAVG: 8073000 -7.06356 -7.97085 6.011 -7.97086 -10.4299 29.6632 6.01099 29.6631 35.5023 GPRESSAVG: 8073000 -7.20205 -7.41881 6.03844 -7.99909 -10.4539 30.2702 5.76564 29.0747 35.5717 TIMING: 8073000 CPU: 21233.6, 0.00259736/step Wall: 21233.6, 0.00259736/step, 1.39031 hours remaining, 208.023438 MB of memory in use. ENERGY: 8073000 608.3804 1818.6802 1738.7072 96.6888 -212030.5503 18016.2627 0.0000 0.0000 34383.0291 -155368.8019 298.1875 -189751.8310 -155268.6832 299.1762 -179.0633 -146.2479 562341.7062 6.0030 5.9719 PRESSURE: 8074000 166.477 -94.2856 25.9771 -94.2845 146.498 149.106 25.9771 149.105 277.804 GPRESSURE: 8074000 170.246 -168.385 17.7811 -89.9453 162.649 161.552 -5.21413 100.939 360.115 PRESSAVG: 8074000 11.7008 9.2098 20.2902 9.20983 1.30387 11.3964 20.2902 11.3964 -0.901817 GPRESSAVG: 8074000 11.5769 8.95631 20.3476 9.19267 1.15844 10.9526 20.4602 11.5886 -0.879736 TIMING: 8074000 CPU: 21236.2, 0.00258349/step Wall: 21236.2, 0.00258349/step, 1.38217 hours remaining, 208.023438 MB of memory in use. ENERGY: 8074000 622.6520 1745.9997 1709.9165 104.8624 -212571.3525 18516.6998 0.0000 0.0000 34572.0979 -155299.1242 299.8272 -189871.2221 -155207.4373 299.7119 196.9262 231.0032 561096.4864 4.0343 3.9519 PRESSURE: 8075000 -332.814 80.3857 96.1832 80.3845 135.306 -29.2205 96.1821 -29.2184 -185.403 GPRESSURE: 8075000 -293.409 77.9013 95.7641 68.2357 145.211 -14.1475 56.5699 -76.268 -122.789 PRESSAVG: 8075000 -0.105203 10.7178 14.1289 10.7178 -0.372966 17.7148 14.1288 17.7147 -9.91554 GPRESSAVG: 8075000 0.0864992 10.8082 14.0565 10.6535 -0.296856 17.5623 14.0662 17.8356 -9.99103 TIMING: 8075000 CPU: 21238.8, 0.00257766/step Wall: 21238.8, 0.00257766/step, 1.37833 hours remaining, 208.023438 MB of memory in use. ENERGY: 8075000 600.7555 1790.4024 1718.9151 104.4981 -212125.5090 18107.1174 0.0000 0.0000 34577.8570 -155225.9636 299.8771 -189803.8206 -155128.2613 299.3948 -127.6370 -90.3290 562268.8328 -3.4646 -3.4005 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8075000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8075000 WRITING COORDINATES TO RESTART FILE AT STEP 8075000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8075000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8076000 -14.7399 -91.9777 -59.5592 -91.9776 222.485 35.3483 -59.559 35.3487 -34.4339 GPRESSURE: 8076000 -2.98517 -55.4341 -68.2095 -185.423 293.609 55.8804 5.95971 32.2039 -13.1605 PRESSAVG: 8076000 9.84076 4.38268 2.44698 4.38262 -9.15963 7.42148 2.447 7.42148 -15.6962 GPRESSAVG: 8076000 9.58379 4.21545 2.3807 4.32987 -9.07476 7.59695 2.31998 7.53085 -15.78 TIMING: 8076000 CPU: 21241.4, 0.00263283/step Wall: 21241.4, 0.00263283/step, 1.4071 hours remaining, 208.023438 MB of memory in use. ENERGY: 8076000 587.6252 1777.6157 1710.3902 94.6111 -211968.4117 18179.3826 0.0000 0.0000 34424.9764 -155193.8105 298.5512 -189618.7869 -155101.5028 299.2768 57.7705 92.4879 561693.8815 -5.0050 -5.0903 LDB: ============= START OF LOAD BALANCING ============== 21245.3 LDB: ============== END OF LOAD BALANCING =============== 21245.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21245.3 LDB: ============= START OF LOAD BALANCING ============== 21245.6 LDB: Largest compute 5838 load 0.021448 is 17.9% of average load 0.119650 LDB: Average compute 0.001343 is 1.1% of average load 0.119650 LDB: TIME 21245.6 LOAD: AVG 0.11965 MAX 0.163912 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.387 MB LDB: TIME 21245.6 LOAD: AVG 0.11965 MAX 0.163912 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.59 MB LDB: TIME 21245.6 LOAD: AVG 0.11965 MAX 0.163912 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.59 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21245.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21245.6 PRESSURE: 8077000 57.5038 96.0339 -88.0284 96.0329 87.9159 -46.1097 -88.0285 -46.1089 -149.366 GPRESSURE: 8077000 121.297 137.325 -143.509 112.368 109.154 -19.5757 -99.101 -84.6551 -128.302 PRESSAVG: 8077000 -23.4118 2.38029 19.7512 2.3803 22.1848 30.1626 19.7512 30.1626 3.32635 GPRESSAVG: 8077000 -23.296 2.60126 19.5156 2.69884 21.9133 30.0332 19.8036 29.9542 3.41466 TIMING: 8077000 CPU: 21244, 0.00259725/step Wall: 21244, 0.00259725/step, 1.38736 hours remaining, 209.156250 MB of memory in use. ENERGY: 8077000 622.5694 1846.6240 1715.0242 101.9997 -212743.5398 18500.8570 0.0000 0.0000 34798.0256 -155158.4399 301.7865 -189956.4654 -155064.3690 300.0380 -1.3154 34.0501 563788.4959 0.6998 0.6773 PRESSURE: 8078000 15.5013 2.37776 -10.6883 2.3779 156.505 70.9658 -10.6884 70.9668 -122.107 GPRESSURE: 8078000 -13.6173 -14.279 -61.7959 36.1139 203.702 68.6635 49.2293 73.9549 -41.2956 PRESSAVG: 8078000 12.1983 2.46753 -7.56867 2.46754 2.81698 6.6463 -7.56863 6.64631 -13.3064 GPRESSAVG: 8078000 12.304 1.87028 -7.19912 2.37719 2.68661 6.57439 -7.48539 6.57393 -13.2125 TIMING: 8078000 CPU: 21246.6, 0.00259193/step Wall: 21246.6, 0.00259193/step, 1.3838 hours remaining, 209.156250 MB of memory in use. ENERGY: 8078000 614.6719 1784.2495 1707.8530 103.4353 -212599.4318 18398.2571 0.0000 0.0000 34750.9162 -155240.0488 301.3780 -189990.9650 -155149.7477 299.6541 16.6330 49.5965 562281.3978 0.5696 0.5927 PRESSURE: 8079000 29.6767 124.167 -112.406 124.167 -105.625 -92.6572 -112.406 -92.6577 93.7191 GPRESSURE: 8079000 62.0782 220.544 -64.7076 82.4941 -38.9537 -152.716 -146.059 -88.9675 99.4656 PRESSAVG: 8079000 6.38644 -5.74579 -13.7279 -5.74581 15.8869 -1.84938 -13.7279 -1.84937 2.84883 GPRESSAVG: 8079000 6.05987 -5.58016 -13.6999 -6.0048 16.1612 -2.33101 -13.6943 -1.59518 2.82998 TIMING: 8079000 CPU: 21249.2, 0.00258535/step Wall: 21249.2, 0.00258535/step, 1.37957 hours remaining, 209.156250 MB of memory in use. ENERGY: 8079000 589.2423 1746.1213 1721.5406 111.5183 -212288.2119 18315.6099 0.0000 0.0000 34507.4045 -155296.7749 299.2661 -189804.1794 -155200.7439 299.3168 5.9237 40.8634 562771.3088 8.3741 8.3503 PRESSURE: 8080000 -306.968 -17.0426 -279.67 -17.0428 -4.40082 -89.0159 -279.67 -89.0161 -265.045 GPRESSURE: 8080000 -277.356 -17.3043 -195.45 -104.994 40.7042 -152.044 -269.159 -117.039 -245.823 PRESSAVG: 8080000 10.9782 -6.11761 16.3432 -6.1176 -0.332923 13.0474 16.3432 13.0473 -15.0389 GPRESSAVG: 8080000 10.9709 -5.73172 16.664 -6.54232 -0.220521 13.4245 16.2102 13.0113 -15.0123 TIMING: 8080000 CPU: 21251.8, 0.00259662/step Wall: 21251.8, 0.00259662/step, 1.38486 hours remaining, 209.156250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8080000 654.7997 1752.3347 1723.8881 101.9312 -212175.3705 18040.1304 0.0000 0.0000 34426.7156 -155475.5707 298.5663 -189902.2863 -155393.2464 298.3953 -192.1380 -160.8249 562155.0165 -1.4646 -1.4207 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8080000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8080000 WRITING COORDINATES TO RESTART FILE AT STEP 8080000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8080000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 21255.7 LDB: ============== END OF LOAD BALANCING =============== 21255.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21255.7 LDB: ============= START OF LOAD BALANCING ============== 21256 LDB: Largest compute 5838 load 0.022252 is 18.6% of average load 0.119618 LDB: Average compute 0.001347 is 1.1% of average load 0.119618 LDB: TIME 21256 LOAD: AVG 0.119618 MAX 0.161993 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.887 MB LDB: TIME 21256 LOAD: AVG 0.119618 MAX 0.161993 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.887 MB LDB: TIME 21256 LOAD: AVG 0.119618 MAX 0.161993 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.887 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21256 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21256 PRESSURE: 8081000 -217.573 -70.0645 -145.815 -70.0635 -1.07968 -76.9248 -145.814 -76.9254 96.5149 GPRESSURE: 8081000 -164.895 -45.0329 -81.1533 -7.23304 9.02504 -82.9943 -133.231 -90.6838 138.774 PRESSAVG: 8081000 21.501 -38.1272 8.73457 -38.1272 -22.061 -22.4927 8.73463 -22.4927 -5.60995 GPRESSAVG: 8081000 21.5373 -38.1965 8.38102 -37.6425 -21.9762 -22.734 8.93243 -22.4157 -5.4948 TIMING: 8081000 CPU: 21254.4, 0.00262879/step Wall: 21254.4, 0.00262879/step, 1.40129 hours remaining, 207.859375 MB of memory in use. ENERGY: 8081000 589.9227 1758.7491 1716.0273 108.2081 -212238.4597 18114.8230 0.0000 0.0000 34575.3022 -155375.4272 299.8550 -189950.7294 -155293.6667 299.1221 -40.7125 -5.6989 560436.9427 -2.0567 -1.9779 PRESSURE: 8082000 212.77 145.115 -10.3936 145.113 -92.1619 64.7739 -10.393 64.7735 97.5452 GPRESSURE: 8082000 293.991 113.392 -42.111 107.642 -65.2145 99.2084 -13.056 36.0568 96.4298 PRESSAVG: 8082000 13.3103 7.08532 2.63445 7.0853 -42.5165 -9.43629 2.63444 -9.43634 22.1611 GPRESSAVG: 8082000 13.5571 7.15038 2.32253 7.14484 -42.6651 -9.07537 2.79188 -9.52718 22.1548 TIMING: 8082000 CPU: 21257, 0.00259426/step Wall: 21257, 0.00259426/step, 1.38216 hours remaining, 207.910156 MB of memory in use. ENERGY: 8082000 606.8254 1812.2274 1708.7933 98.4182 -212659.0329 18322.5011 0.0000 0.0000 34456.7476 -155653.5198 298.8268 -190110.2674 -155547.3243 299.1710 72.7179 108.4021 560376.9592 -2.3484 -2.3177 PRESSURE: 8083000 -98.6571 82.4023 134.278 82.4018 -74.5171 -81.4911 134.278 -81.4909 -102.925 GPRESSURE: 8083000 -27.6873 78.2114 105.396 133.328 -48.0459 -143.052 113.715 -81.6062 -97.8314 PRESSAVG: 8083000 -28.1924 6.86335 26.585 6.86335 20.5469 -23.2033 26.585 -23.2032 -12.0157 GPRESSAVG: 8083000 -28.0822 6.97231 26.4311 7.00844 20.4459 -23.6728 26.426 -22.8228 -12.1326 TIMING: 8083000 CPU: 21259.6, 0.0025835/step Wall: 21259.6, 0.00258349/step, 1.37571 hours remaining, 207.910156 MB of memory in use. ENERGY: 8083000 585.3672 1787.6118 1729.5585 96.2708 -212466.5581 18266.4529 0.0000 0.0000 34314.3567 -155686.9402 297.5919 -190001.2970 -155604.6205 298.1016 -92.0332 -57.8549 561722.2565 -6.5537 -6.5896 PRESSURE: 8084000 -72.961 73.9435 344.464 73.9444 -239.537 24.225 344.464 24.2262 -264.475 GPRESSURE: 8084000 -66.1089 18.0945 313.46 64.0167 -175.548 -71.4698 410.4 45.9325 -238.618 PRESSAVG: 8084000 -32.8819 2.15324 4.97692 2.15323 -14.3489 6.27327 4.97696 6.27326 54.3742 GPRESSAVG: 8084000 -33.3846 1.89727 5.15343 1.73372 -14.2154 6.19434 5.22739 6.06129 54.4325 TIMING: 8084000 CPU: 21262.2, 0.00257056/step Wall: 21262.2, 0.00257056/step, 1.36811 hours remaining, 207.910156 MB of memory in use. ENERGY: 8084000 583.0995 1782.0666 1741.2206 108.9587 -212045.9814 17867.5962 0.0000 0.0000 34337.3515 -155625.6882 297.7913 -189963.0397 -155537.8517 297.9609 -192.3241 -160.0916 561758.3842 2.3811 2.2775 LDB: ============= START OF LOAD BALANCING ============== 21266.1 LDB: ============== END OF LOAD BALANCING =============== 21266.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21266.1 LDB: ============= START OF LOAD BALANCING ============== 21266.3 LDB: Largest compute 5838 load 0.022247 is 18.6% of average load 0.119592 LDB: Average compute 0.001348 is 1.1% of average load 0.119592 LDB: TIME 21266.3 LOAD: AVG 0.119592 MAX 0.16234 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.551 MB LDB: TIME 21266.3 LOAD: AVG 0.119592 MAX 0.16234 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.555 MB LDB: TIME 21266.3 LOAD: AVG 0.119592 MAX 0.16234 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.555 MB LDB: ============== END OF LOAD BALANCING =============== 21266.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21266.4 PRESSURE: 8085000 -26.8526 90.9785 -33.9738 90.9767 349.115 -32.6467 -33.9739 -32.6477 133.748 GPRESSURE: 8085000 -15.5308 17.3007 -63.0018 115.142 416.039 -21.498 31.2435 -4.74046 152.031 PRESSAVG: 8085000 -33.8411 -8.34978 41.0002 -8.34979 28.0033 -13.4154 41.0001 -13.4154 5.76067 GPRESSAVG: 8085000 -33.3381 -7.95956 41.3535 -7.96707 27.9211 -13.3082 40.5856 -13.0452 5.49267 TIMING: 8085000 CPU: 21264.7, 0.00259098/step Wall: 21264.7, 0.00259098/step, 1.37826 hours remaining, 210.371094 MB of memory in use. ENERGY: 8085000 557.3581 1741.9621 1722.4420 100.8149 -212886.1827 18675.6116 0.0000 0.0000 34217.7959 -155870.1982 296.7545 -190087.9940 -155777.9896 298.6270 152.0034 184.1796 562761.8154 -0.0257 0.0252 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8085000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8085000 WRITING COORDINATES TO RESTART FILE AT STEP 8085000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8085000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8086000 166.7 85.973 32.1241 85.9744 -321.795 70.939 32.1234 70.9383 34.597 GPRESSURE: 8086000 172.015 5.15277 29.3577 45.1945 -217.281 48.9531 -8.83551 79.4682 34.1375 PRESSAVG: 8086000 -4.04259 -17.5961 7.34931 -17.5961 55.9117 -33.3373 7.3493 -33.3373 -38.0334 GPRESSAVG: 8086000 -4.18333 -17.9148 7.56508 -17.599 55.7955 -33.2767 7.27902 -33.7379 -37.9074 TIMING: 8086000 CPU: 21267.3, 0.00259307/step Wall: 21267.3, 0.00259307/step, 1.37865 hours remaining, 210.371094 MB of memory in use. ENERGY: 8086000 562.7743 1750.8163 1730.8657 105.9533 -212221.8700 18283.6898 0.0000 0.0000 34292.6005 -155495.1701 297.4032 -189787.7706 -155409.6242 298.4526 -40.1662 -3.7095 562178.1852 4.6119 4.5683 PRESSURE: 8087000 -73.1025 -84.1647 63.8936 -84.1645 -37.8713 111.164 63.894 111.164 175.436 GPRESSURE: 8087000 -17.2861 -48.4501 -30.0354 -85.5687 -9.97452 151.46 127.304 76.4896 189.342 PRESSAVG: 8087000 26.3991 2.74593 6.4004 2.74594 -11.7071 -36.0864 6.4004 -36.0864 -17.6678 GPRESSAVG: 8087000 26.3836 3.00484 6.15896 2.77845 -11.8203 -36.0748 6.84055 -35.9781 -17.7882 TIMING: 8087000 CPU: 21269.9, 0.002572/step Wall: 21269.9, 0.002572/step, 1.36673 hours remaining, 210.371094 MB of memory in use. ENERGY: 8087000 598.6520 1803.4056 1728.8429 100.0702 -212464.6657 18463.2584 0.0000 0.0000 34685.0170 -155085.4196 300.8065 -189770.4366 -154995.8474 299.4973 21.4874 54.0270 562852.8786 -0.9920 -1.0750 PRESSURE: 8088000 374.729 -70.9073 69.163 -70.9069 69.7101 9.22759 69.1629 9.22668 -84.6899 GPRESSURE: 8088000 414.462 -48.2847 83.5024 -66.7079 69.2778 -31.9832 53.4198 28.7449 -29.3937 PRESSAVG: 8088000 23.2853 -0.580244 -8.79264 -0.580226 -25.8301 31.4676 -8.79261 31.4676 8.30493 GPRESSAVG: 8088000 23.5697 -0.549905 -8.72508 -0.815259 -25.8142 31.1882 -9.3082 31.7688 8.24812 TIMING: 8088000 CPU: 21272.5, 0.00257207/step Wall: 21272.5, 0.00257207/step, 1.36605 hours remaining, 210.371094 MB of memory in use. ENERGY: 8088000 621.5384 1799.4848 1731.5251 105.9272 -212606.5248 18502.9646 0.0000 0.0000 34698.8488 -155146.2359 300.9264 -189845.0847 -155043.8574 300.3635 119.9163 151.4487 562822.4898 1.9201 2.0012 LDB: ============= START OF LOAD BALANCING ============== 21276.4 LDB: ============== END OF LOAD BALANCING =============== 21276.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21276.4 LDB: ============= START OF LOAD BALANCING ============== 21276.7 LDB: Largest compute 5838 load 0.021287 is 17.8% of average load 0.119816 LDB: Average compute 0.001343 is 1.1% of average load 0.119816 LDB: TIME 21276.7 LOAD: AVG 0.119816 MAX 0.165552 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.559 MB LDB: TIME 21276.7 LOAD: AVG 0.119816 MAX 0.165552 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.562 MB LDB: TIME 21276.7 LOAD: AVG 0.119816 MAX 0.165552 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.562 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21276.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21276.7 PRESSURE: 8089000 5.80805 -69.8181 68.2738 -69.8178 -66.7927 42.5758 68.2728 42.5745 142.92 GPRESSURE: 8089000 12.2335 -156.254 96.477 -124.623 -39.961 67.8117 56.8728 -33.435 207.455 PRESSAVG: 8089000 -14.8611 -28.1408 32.8423 -28.1407 36.5603 -18.1721 32.8423 -18.1721 -16.8342 GPRESSAVG: 8089000 -14.8149 -28.0612 32.653 -28.3296 36.335 -18.1641 33.2197 -18.1212 -16.6566 TIMING: 8089000 CPU: 21275.1, 0.00260158/step Wall: 21275.1, 0.00260158/step, 1.38101 hours remaining, 207.593750 MB of memory in use. ENERGY: 8089000 618.4072 1802.8543 1725.5476 93.6624 -212641.8970 18282.4199 0.0000 0.0000 34788.5610 -155330.4445 301.7044 -190119.0055 -155231.5973 300.9326 27.3118 59.9093 560671.1683 1.6217 1.6211 PRESSURE: 8090000 -25.4063 25.6837 -39.834 25.6832 -155.071 111.226 -39.8343 111.225 19.2537 GPRESSURE: 8090000 26.8201 -69.2414 24.7165 6.04015 -113.307 123.742 -126.09 135.621 23.8546 PRESSAVG: 8090000 42.1792 -16.4613 6.14399 -16.4613 -50.0536 -8.76874 6.14395 -8.76875 -1.57839 GPRESSAVG: 8090000 42.3914 -16.899 6.20695 -16.0331 -49.9128 -8.16129 5.95764 -9.0647 -1.6909 TIMING: 8090000 CPU: 21277.7, 0.00258602/step Wall: 21277.7, 0.00258602/step, 1.37203 hours remaining, 207.781250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8090000 583.6727 1754.5655 1722.1901 108.6955 -212389.8839 18260.1536 0.0000 0.0000 34463.1439 -155497.4626 298.8823 -189960.6065 -155404.3202 298.9168 -53.7411 -20.8773 563246.4813 -3.1509 -3.0708 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8090000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8090000 WRITING COORDINATES TO RESTART FILE AT STEP 8090000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8090000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8091000 79.9929 -53.0374 83.6886 -53.0372 202.987 -3.74213 83.688 -3.74135 93.3863 GPRESSURE: 8091000 115.223 -48.9192 70.7142 20.7811 221.791 3.48566 98.9248 -68.781 129.937 PRESSAVG: 8091000 -36.2605 -4.4458 38.9704 -4.44579 18.8773 16.2881 38.9704 16.2881 16.605 GPRESSAVG: 8091000 -36.7756 -4.06794 39.6415 -5.03956 19.1424 15.8874 38.6582 16.5816 16.8791 TIMING: 8091000 CPU: 21280.3, 0.00266534/step Wall: 21280.3, 0.00266534/step, 1.41337 hours remaining, 207.921875 MB of memory in use. ENERGY: 8091000 615.9187 1789.8585 1736.3702 98.8078 -212734.4180 18401.1094 0.0000 0.0000 34706.9439 -155385.4094 300.9966 -190092.3533 -155290.2428 299.6790 125.4553 155.6504 559386.3989 -0.2594 -0.2514 PRESSURE: 8092000 112.988 -12.3998 -52.3663 -12.4006 -42.9738 60.5773 -52.3657 60.5761 -49.3582 GPRESSURE: 8092000 138.69 -11.6674 -91.4473 115.252 3.77611 54.8144 -82.1211 40.0311 -26.8771 PRESSAVG: 8092000 8.8791 47.9338 33.3151 47.9338 -21.7193 1.21328 33.3151 1.21329 30.1623 GPRESSAVG: 8092000 9.32332 47.9657 32.8756 48.0523 -21.9852 1.62943 33.6828 0.949335 30.0948 TIMING: 8092000 CPU: 21282.9, 0.00259245/step Wall: 21282.9, 0.00259245/step, 1.374 hours remaining, 207.921875 MB of memory in use. ENERGY: 8092000 577.9873 1762.9605 1719.4581 100.8255 -212796.6671 18316.4308 0.0000 0.0000 34721.9509 -155597.0540 301.1268 -190319.0049 -155498.7393 298.5143 6.8853 38.5298 561061.6207 5.7740 5.8109 LDB: ============= START OF LOAD BALANCING ============== 21286.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 21286.9 LDB: =============== DONE WITH MIGRATION ================ 21286.9 LDB: ============= START OF LOAD BALANCING ============== 21287.1 LDB: Largest compute 5838 load 0.021213 is 17.7% of average load 0.119551 LDB: Average compute 0.001345 is 1.1% of average load 0.119551 LDB: TIME 21287.1 LOAD: AVG 0.119551 MAX 0.165358 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.328 MB LDB: TIME 21287.1 LOAD: AVG 0.119551 MAX 0.165358 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.352 MB LDB: TIME 21287.1 LOAD: AVG 0.119551 MAX 0.165358 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.352 MB LDB: ============== END OF LOAD BALANCING =============== 21287.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21287.1 PRESSURE: 8093000 7.71412 -4.90648 -121.075 -4.90654 -109.575 153.642 -121.076 153.641 120.111 GPRESSURE: 8093000 74.8712 55.3417 -118.373 -86.5785 -81.655 81.8098 -91.8479 289.205 132.505 PRESSAVG: 8093000 22.6622 29.3562 -8.8871 29.3562 -49.2448 51.0287 -8.88708 51.0287 11.4561 GPRESSAVG: 8093000 22.8903 28.9011 -8.86749 30.0862 -49.1107 50.7287 -8.81977 50.7276 11.2451 TIMING: 8093000 CPU: 21285.5, 0.00260917/step Wall: 21285.5, 0.00260917/step, 1.38213 hours remaining, 208.679688 MB of memory in use. ENERGY: 8093000 604.5345 1784.6237 1732.6669 95.5531 -212539.3737 18361.5589 0.0000 0.0000 34544.2394 -155416.1971 299.5856 -189960.4365 -155324.4211 298.9954 6.0834 41.9070 562126.5737 -5.0421 -4.9918 PRESSURE: 8094000 44.2155 91.4531 88.049 91.4532 -195.282 130.252 88.0489 130.252 6.98863 GPRESSURE: 8094000 60.0939 106.666 149.833 68.6072 -141.532 126.72 -68.6807 56.9135 51.7429 PRESSAVG: 8094000 -2.28165 -11.6763 -1.7461 -11.6763 6.7342 6.49979 -1.74612 6.49979 6.31227 GPRESSAVG: 8094000 -2.54976 -11.6557 -2.01702 -12.3636 6.90842 6.09802 -2.10981 6.56439 6.57508 TIMING: 8094000 CPU: 21288.1, 0.00257003/step Wall: 21288.1, 0.00257004/step, 1.36069 hours remaining, 208.894531 MB of memory in use. ENERGY: 8094000 613.9282 1706.6648 1726.0553 93.1646 -212270.6942 18226.3879 0.0000 0.0000 34415.4386 -155489.0547 298.4685 -189904.4933 -155396.6027 298.5656 -48.0259 -9.8984 561175.2741 3.5883 3.6446 PRESSURE: 8095000 -151.751 -0.583243 -17.3087 -0.583102 243.058 169.496 -17.3072 169.497 -94.7512 GPRESSURE: 8095000 -144.309 32.4578 9.79951 46.6366 347.245 182.914 -43.6893 60.1995 -95.2903 PRESSAVG: 8095000 -27.4748 21.0038 -0.113693 21.0038 13.2592 43.0328 -0.113765 43.0328 17.6315 GPRESSAVG: 8095000 -27.6557 20.9432 -0.0222498 20.825 13.3683 43.2147 -0.116368 43.2798 17.5643 TIMING: 8095000 CPU: 21290.7, 0.00258105/step Wall: 21290.7, 0.00258105/step, 1.3658 hours remaining, 208.894531 MB of memory in use. ENERGY: 8095000 588.6454 1745.8618 1692.7226 106.0440 -212743.0769 18326.5541 0.0000 0.0000 34557.5439 -155725.7052 299.7009 -190283.2491 -155640.4211 298.5225 -1.1481 35.8818 561566.9004 1.1386 1.0923 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8095000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8095000 WRITING COORDINATES TO RESTART FILE AT STEP 8095000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8095000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8096000 15.1767 -47.0841 -191.982 -47.0849 -172.764 112.043 -191.981 112.043 -72.373 GPRESSURE: 8096000 44.3117 -2.36742 -163.719 -86.1419 -77.474 122.332 -117.848 54.9035 -99.0362 PRESSAVG: 8096000 -9.78497 47.117 5.77922 47.117 16.5365 32.6215 5.77919 32.6215 -7.44123 GPRESSAVG: 8096000 -9.86408 47.2671 5.89588 47.4937 16.6303 32.3222 6.00182 32.3601 -7.36521 TIMING: 8096000 CPU: 21293.3, 0.00261668/step Wall: 21293.3, 0.00261668/step, 1.38393 hours remaining, 208.894531 MB of memory in use. ENERGY: 8096000 572.5094 1774.2009 1700.6349 105.8562 -212722.3854 18190.9704 0.0000 0.0000 34563.7169 -155814.4967 299.7545 -190378.2136 -155720.8228 298.5005 -76.6533 -44.0661 560246.9642 -0.2299 -0.1997 LDB: ============= START OF LOAD BALANCING ============== 21297.2 LDB: ============== END OF LOAD BALANCING =============== 21297.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21297.2 LDB: ============= START OF LOAD BALANCING ============== 21297.5 LDB: Largest compute 5838 load 0.021798 is 18.2% of average load 0.119568 LDB: Average compute 0.001341 is 1.1% of average load 0.119568 LDB: TIME 21297.5 LOAD: AVG 0.119568 MAX 0.164053 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.934 MB LDB: TIME 21297.5 LOAD: AVG 0.119568 MAX 0.164053 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.008 MB LDB: TIME 21297.5 LOAD: AVG 0.119568 MAX 0.164053 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.008 MB LDB: ============== END OF LOAD BALANCING =============== 21297.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21297.5 PRESSURE: 8097000 -372.794 -22.1783 -155.541 -22.1782 -200.824 104.064 -155.54 104.065 -335.809 GPRESSURE: 8097000 -324.057 7.77579 -81.93 -110 -144.2 109.61 -152.346 101.679 -342.692 PRESSAVG: 8097000 3.49293 -9.25174 10.2255 -9.25175 -0.270679 17.7037 10.2255 17.7037 6.26399 GPRESSAVG: 8097000 3.33593 -9.58136 9.97486 -9.11187 -0.327799 17.7193 10.2485 18.0163 6.29104 TIMING: 8097000 CPU: 21295.9, 0.00258907/step Wall: 21295.9, 0.00258907/step, 1.36861 hours remaining, 208.253906 MB of memory in use. ENERGY: 8097000 610.2657 1759.0239 1732.5232 113.0432 -212308.2110 17836.7427 0.0000 0.0000 34230.5291 -156026.0832 296.8649 -190256.6123 -155933.7938 297.7921 -303.1425 -270.3163 561151.1673 3.1621 3.0997 PRESSURE: 8098000 -66.3246 16.5521 124.485 16.5519 -136.097 -239.245 124.484 -239.247 55.1428 GPRESSURE: 8098000 -25.5201 -25.1992 121.946 61.2792 -96.9575 -240.513 133.496 -227.632 70.0275 PRESSAVG: 8098000 34.5962 -26.4863 -43.9019 -26.4863 0.233969 -25.3717 -43.9019 -25.3718 -25.9233 GPRESSAVG: 8098000 34.8123 -26.6974 -44.1456 -27.0481 0.0280732 -25.5314 -43.6498 -25.1731 -25.764 TIMING: 8098000 CPU: 21298.5, 0.0025735/step Wall: 21298.5, 0.0025735/step, 1.35967 hours remaining, 208.457031 MB of memory in use. ENERGY: 8098000 567.3587 1759.0226 1732.3634 100.5779 -212473.8181 18344.0174 0.0000 0.0000 34268.8472 -155701.6308 297.1972 -189970.4780 -155604.7009 298.3497 -49.0929 -17.4834 562171.1221 2.9689 3.0255 PRESSURE: 8099000 15.7503 -44.6914 -19.5864 -44.6924 -91.3591 103.982 -19.5874 103.983 69.3123 GPRESSURE: 8099000 71.773 -24.0261 -25.2541 -26.3265 -105.469 114.381 -52.3118 15.6516 119.502 PRESSAVG: 8099000 10.5153 0.837519 -16.4308 0.837513 7.01674 13.6062 -16.4308 13.6062 -4.72293 GPRESSAVG: 8099000 10.9869 1.04464 -16.1168 1.40541 6.87919 13.6381 -16.8379 13.2928 -4.82387 TIMING: 8099000 CPU: 21301, 0.00256963/step Wall: 21301, 0.00256963/step, 1.35691 hours remaining, 208.660156 MB of memory in use. ENERGY: 8099000 607.6474 1803.1974 1710.6042 94.5530 -212308.9597 18265.0708 0.0000 0.0000 34450.7456 -155377.1411 298.7747 -189827.8868 -155290.1920 298.7096 -2.0989 28.6020 563192.3098 4.2697 4.3474 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8100000 WRITING COORDINATES TO RESTART FILE AT STEP 8100000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8100000 6.10916 -131.658 42.2 -131.657 -238.334 54.282 42.2008 54.2818 -148.206 GPRESSURE: 8100000 45.4478 -136.687 -30.413 -81.5703 -165.12 -31.2957 -10.4016 42.3974 -147.841 PRESSAVG: 8100000 -12.2831 -32.8786 -28.2281 -32.8786 -21.279 9.74331 -28.2281 9.74324 27.1958 GPRESSAVG: 8100000 -12.1561 -33.0917 -28.3909 -32.6124 -21.4742 9.57196 -28.1798 10.146 27.3147 TIMING: 8100000 CPU: 21303.6, 0.00259114/step Wall: 21303.6, 0.00259114/step, 1.36754 hours remaining, 208.660156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8100000 587.2515 1819.0871 1729.9519 94.9803 -211749.9268 17897.5427 0.0000 0.0000 34433.8091 -155187.3043 298.6278 -189621.1134 -155098.0665 299.1876 -126.8104 -89.1709 560840.3281 -2.1221 -2.1052 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8100000 WRITING VELOCITIES TO RESTART FILE AT STEP 8100000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 21307.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 21307.6 LDB: =============== DONE WITH MIGRATION ================ 21307.6 LDB: ============= START OF LOAD BALANCING ============== 21307.8 LDB: Largest compute 5838 load 0.021846 is 18.3% of average load 0.119608 LDB: Average compute 0.001343 is 1.1% of average load 0.119608 LDB: TIME 21307.8 LOAD: AVG 0.119608 MAX 0.164318 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.902 MB LDB: TIME 21307.8 LOAD: AVG 0.119608 MAX 0.164318 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.105 MB LDB: TIME 21307.8 LOAD: AVG 0.119608 MAX 0.164318 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.105 MB LDB: ============== END OF LOAD BALANCING =============== 21307.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21307.8 PRESSURE: 8101000 156.686 -47.24 49.2102 -47.2393 -8.58031 -18.7093 49.2102 -18.7096 67.9441 GPRESSURE: 8101000 136.194 -66.3882 51.2614 -56.6814 50.3741 14.5846 2.49621 -85.3103 126.8 PRESSAVG: 8101000 -0.675451 -23.0665 -4.41644 -23.0665 -15.5024 23.4785 -4.41646 23.4785 15.1077 GPRESSAVG: 8101000 -0.589104 -22.3227 -4.34344 -23.5863 -15.6355 23.6266 -4.24633 23.1899 15.2885 TIMING: 8101000 CPU: 21306.2, 0.00259174/step Wall: 21306.2, 0.00259174/step, 1.36715 hours remaining, 209.687500 MB of memory in use. ENERGY: 8101000 616.6488 1775.0153 1715.5985 108.8277 -212103.8411 18122.2827 0.0000 0.0000 34550.3977 -155215.0705 299.6390 -189765.4681 -155122.3654 299.5831 72.0165 104.4559 560093.1346 -0.3567 -0.3120 PRESSURE: 8102000 156.312 64.7422 52.1999 64.7418 -13.2875 61.2186 52.2006 61.2208 90.6965 GPRESSURE: 8102000 185.306 94.7469 -23.3002 93.8604 22.2177 63.476 79.4723 59.4115 112.669 PRESSAVG: 8102000 6.94261 33.6598 20.2293 33.6598 -7.98173 7.57001 20.2293 7.56998 14.3238 GPRESSAVG: 8102000 6.92302 33.3604 20.2877 34.1441 -7.87739 7.59671 20.0228 7.59571 14.4074 TIMING: 8102000 CPU: 21308.8, 0.00256333/step Wall: 21308.8, 0.00256333/step, 1.35145 hours remaining, 209.757812 MB of memory in use. ENERGY: 8102000 572.7767 1776.5023 1709.8565 101.7492 -212114.3007 18128.8326 0.0000 0.0000 34442.7052 -155381.8782 298.7050 -189824.5834 -155286.1638 299.4543 77.9071 106.7311 560367.3862 4.4282 4.4843 PRESSURE: 8103000 -64.6031 22.8346 45.8235 22.8347 -140.353 -166.107 45.8237 -166.107 145.903 GPRESSURE: 8103000 -21.8618 76.5478 63.854 -54.8618 -110.638 -182.956 16.9524 -106.507 174.634 PRESSAVG: 8103000 -23.612 -15.3437 -28.8047 -15.3437 23.5338 27.1336 -28.8047 27.1336 -2.6117 GPRESSAVG: 8103000 -23.5685 -15.6528 -28.7379 -15.606 23.7038 27.0478 -28.4812 27.5959 -2.69247 TIMING: 8103000 CPU: 21311.4, 0.00257702/step Wall: 21311.4, 0.00257702/step, 1.35795 hours remaining, 209.757812 MB of memory in use. ENERGY: 8103000 616.5255 1731.3103 1710.3309 91.8877 -212413.2442 18337.1195 0.0000 0.0000 34645.8543 -155280.2160 300.4668 -189926.0703 -155183.3312 299.2447 -19.6846 14.0446 561658.2744 -0.8967 -0.8524 PRESSURE: 8104000 -76.4417 130.511 130.161 130.511 19.4863 -67.648 130.162 -67.6482 143.266 GPRESSURE: 8104000 -7.56077 145.975 40.0326 141.702 5.92153 -88.0117 265.158 63.8748 191.362 PRESSAVG: 8104000 -9.00726 -2.16571 -22.6684 -2.16571 -11.4128 18.0652 -22.6684 18.0652 21.9001 GPRESSAVG: 8104000 -9.09401 -2.09094 -22.7806 -1.74973 -11.3577 18.3802 -22.8657 17.536 22.1876 TIMING: 8104000 CPU: 21313.9, 0.00258226/step Wall: 21313.9, 0.00258226/step, 1.35999 hours remaining, 209.757812 MB of memory in use. ENERGY: 8104000 583.2825 1694.2245 1697.0313 89.1186 -212612.9386 18424.4826 0.0000 0.0000 34665.0748 -155459.7243 300.6335 -190124.7990 -155363.1934 299.1904 28.7701 63.2410 561158.0003 0.4934 0.5786 LDB: ============= START OF LOAD BALANCING ============== 21317.9 LDB: ============== END OF LOAD BALANCING =============== 21317.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21317.9 LDB: ============= START OF LOAD BALANCING ============== 21318.1 LDB: Largest compute 5838 load 0.021134 is 17.7% of average load 0.119549 LDB: Average compute 0.001341 is 1.1% of average load 0.119549 LDB: TIME 21318.1 LOAD: AVG 0.119549 MAX 0.164526 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.574 MB LDB: TIME 21318.1 LOAD: AVG 0.119549 MAX 0.164526 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.812 MB LDB: TIME 21318.1 LOAD: AVG 0.119549 MAX 0.164526 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.812 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21318.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21318.1 PRESSURE: 8105000 -139.065 -164.611 30.615 -164.611 -374.404 33.8603 30.6153 33.8604 134.164 GPRESSURE: 8105000 -131.629 -252.573 -30.9955 -100.375 -281.327 -48.0919 19.0751 0.836606 135.31 PRESSAVG: 8105000 -30.4585 -35.331 -15.204 -35.331 4.90763 -3.0718 -15.204 -3.0718 22.2722 GPRESSAVG: 8105000 -30.2822 -34.9034 -15.5697 -35.5145 4.73108 -3.27997 -14.9443 -2.8729 22.4051 TIMING: 8105000 CPU: 21316.5, 0.0026022/step Wall: 21316.5, 0.0026022/step, 1.36977 hours remaining, 208.964844 MB of memory in use. ENERGY: 8105000 627.1264 1805.8417 1700.9341 106.9530 -212206.9452 18171.4795 0.0000 0.0000 34507.4807 -155287.1298 299.2668 -189794.6105 -155189.0432 299.0330 -126.4354 -92.5488 562794.5318 -1.0929 -1.0487 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8105000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8105000 WRITING COORDINATES TO RESTART FILE AT STEP 8105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8106000 76.7578 -80.6508 91.2425 -80.6504 -158.846 2.76152 91.2417 2.76249 -59.4197 GPRESSURE: 8106000 119.38 -68.5729 208.149 -51.0227 -123.556 46.1323 -10.5147 -32.998 -29.9342 PRESSAVG: 8106000 -1.21691 20.3025 -21.6795 20.3024 -23.4123 -5.39789 -21.6795 -5.39785 18.2314 GPRESSAVG: 8106000 -1.45128 19.8551 -21.2526 20.1053 -23.3427 -5.44915 -21.948 -5.19909 18.2569 TIMING: 8106000 CPU: 21319.2, 0.00267741/step Wall: 21319.2, 0.00267741/step, 1.40862 hours remaining, 209.167969 MB of memory in use. ENERGY: 8106000 619.9154 1816.7006 1726.6458 94.4211 -212515.0599 18329.2738 0.0000 0.0000 34622.7749 -155305.3283 300.2667 -189928.1031 -155220.7597 299.5349 -47.1693 -11.3703 561181.3010 -2.1326 -2.1790 PRESSURE: 8107000 86.2156 -112.372 -282.422 -112.371 -85.6156 -5.35532 -282.422 -5.35494 -110.997 GPRESSURE: 8107000 99.6132 -114.817 -221.042 -41.208 -60.6445 -57.0121 -291.508 5.63175 -50.5344 PRESSAVG: 8107000 1.09832 -0.801882 -2.93985 -0.801864 -6.9143 -17.5541 -2.93984 -17.5541 18.654 GPRESSAVG: 8107000 1.03159 -0.460197 -3.27606 -0.879729 -6.66819 -17.729 -2.70584 -17.723 18.7351 TIMING: 8107000 CPU: 21321.8, 0.00257876/step Wall: 21321.8, 0.00257876/step, 1.356 hours remaining, 209.167969 MB of memory in use. ENERGY: 8107000 611.1217 1833.4435 1706.6846 111.7329 -212604.9730 18442.7196 0.0000 0.0000 34377.4451 -155521.8256 298.1390 -189899.2707 -155431.5525 299.1606 -36.7990 -3.8552 562955.0510 4.2793 4.3662 PRESSURE: 8108000 167.39 -56.8055 -225.52 -56.8046 201.101 -24.1814 -225.519 -24.1806 -88.9376 GPRESSURE: 8108000 161.117 -20.6722 -206.883 -71.8439 238.499 -61.963 -212.731 -15.2002 -17.9637 PRESSAVG: 8108000 28.6717 -12.1013 -25.3563 -12.1012 -19.8901 16.2122 -25.3563 16.2122 -11.7039 GPRESSAVG: 8108000 28.8768 -12.1843 -24.8394 -12.1382 -19.9763 16.1853 -25.5123 16.4174 -11.7916 TIMING: 8108000 CPU: 21324.4, 0.00257618/step Wall: 21324.4, 0.00257618/step, 1.35393 hours remaining, 209.167969 MB of memory in use. ENERGY: 8108000 586.1323 1817.2725 1721.3243 94.8725 -212580.1115 18407.9156 0.0000 0.0000 34668.3050 -155284.2893 300.6615 -189952.5943 -155198.6707 299.0828 93.1846 127.2175 561083.3222 -0.9741 -0.9637 LDB: ============= START OF LOAD BALANCING ============== 21328.3 LDB: ============== END OF LOAD BALANCING =============== 21328.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21328.3 LDB: ============= START OF LOAD BALANCING ============== 21328.6 LDB: Largest compute 5838 load 0.020276 is 17.0% of average load 0.119572 LDB: Average compute 0.001343 is 1.1% of average load 0.119572 LDB: TIME 21328.6 LOAD: AVG 0.119572 MAX 0.164431 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.105 MB LDB: TIME 21328.6 LOAD: AVG 0.119572 MAX 0.164431 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.18 MB LDB: TIME 21328.6 LOAD: AVG 0.119572 MAX 0.164431 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.18 MB LDB: ============== END OF LOAD BALANCING =============== 21328.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21328.6 PRESSURE: 8109000 28.4794 48.5001 -96.0197 48.5003 202.525 -20.2344 -96.0186 -20.234 153.292 GPRESSURE: 8109000 88.102 85.7641 -115.54 58.2404 209.506 -64.7756 -14.8368 109.785 176.867 PRESSAVG: 8109000 12.3924 -22.9677 -31.3654 -22.9677 -5.49349 -9.36116 -31.3654 -9.36112 -9.04042 GPRESSAVG: 8109000 12.5449 -23.2341 -31.3524 -22.6774 -6.00075 -9.32078 -31.2841 -9.37539 -8.6696 TIMING: 8109000 CPU: 21327, 0.00258333/step Wall: 21327, 0.00258333/step, 1.35696 hours remaining, 208.734375 MB of memory in use. ENERGY: 8109000 595.7429 1763.1546 1717.3759 99.8211 -212424.0807 18416.0447 0.0000 0.0000 34456.4978 -155375.4438 298.8246 -189831.9415 -155284.2096 299.2643 128.0986 158.1582 560009.6373 -0.7138 -0.7085 PRESSURE: 8110000 -3.49861 -87.5964 -42.2141 -87.5953 13.2487 1.86098 -42.2148 1.86063 65.9495 GPRESSURE: 8110000 11.244 -80.4653 -104.744 -8.79367 42.5239 -4.74271 -67.7101 -102.298 122.034 PRESSAVG: 8110000 -35.2838 -17.8154 -4.55776 -17.8154 24.8552 -4.98633 -4.55779 -4.9863 16.907 GPRESSAVG: 8110000 -35.0689 -17.5828 -4.47135 -17.9304 24.6498 -4.93604 -4.39309 -5.07603 17.05 TIMING: 8110000 CPU: 21329.5, 0.00257638/step Wall: 21329.5, 0.00257638/step, 1.3526 hours remaining, 208.937500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8110000 611.3171 1752.2752 1706.4086 109.2529 -212251.1022 18274.2893 0.0000 0.0000 34692.4705 -155105.0886 300.8711 -189797.5591 -155009.1275 299.4634 25.2332 58.6008 560094.8893 2.1595 2.2103 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8110000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8110000 WRITING COORDINATES TO RESTART FILE AT STEP 8110000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8110000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8111000 -69.6933 -115.53 40.909 -115.53 270.948 81.2712 40.9091 81.2709 79.2518 GPRESSURE: 8111000 -55.9295 -106.474 20.4199 -79.6089 312.757 173.59 37.2053 -16.4845 111.46 PRESSAVG: 8111000 -29.2252 -25.7111 2.99576 -25.7111 21.037 13.2612 2.99573 13.2612 23.1127 GPRESSAVG: 8111000 -29.2479 -25.1937 2.90339 -25.9906 21.1996 13.3814 2.77757 12.9657 22.7315 TIMING: 8111000 CPU: 21332.2, 0.00261486/step Wall: 21332.2, 0.00261486/step, 1.37208 hours remaining, 208.937500 MB of memory in use. ENERGY: 8111000 572.1969 1809.7855 1701.9434 127.6794 -212517.0738 18414.6996 0.0000 0.0000 34401.1780 -155489.5910 298.3449 -189890.7690 -155399.0822 299.6253 93.5022 122.7624 561642.3931 4.9748 4.8944 PRESSURE: 8112000 -63.2094 -139.48 9.3633 -139.479 -332.435 38.0859 9.36274 38.0874 -97.2434 GPRESSURE: 8112000 -53.8626 -211.583 50.574 -112.592 -304.558 42.0607 -18.9408 112.63 -33.5144 PRESSAVG: 8112000 37.6415 14.7104 9.7008 14.7104 -19.0475 -5.1311 9.7008 -5.13112 -12.8007 GPRESSAVG: 8112000 37.3796 14.7015 9.54926 14.6869 -18.9601 -5.02315 9.90918 -4.95196 -12.448 TIMING: 8112000 CPU: 21334.7, 0.00257532/step Wall: 21334.7, 0.00257532/step, 1.35061 hours remaining, 208.937500 MB of memory in use. ENERGY: 8112000 643.2623 1806.7775 1724.9330 97.4056 -212497.7193 18081.4473 0.0000 0.0000 34448.3658 -155695.5277 298.7541 -190143.8935 -155604.7269 298.7867 -164.2961 -130.6451 561874.6932 1.9311 1.9905 LDB: ============= START OF LOAD BALANCING ============== 21338.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 21338.7 LDB: =============== DONE WITH MIGRATION ================ 21338.7 LDB: ============= START OF LOAD BALANCING ============== 21338.9 LDB: Largest compute 5838 load 0.022346 is 18.7% of average load 0.119594 LDB: Average compute 0.001346 is 1.1% of average load 0.119594 LDB: TIME 21338.9 LOAD: AVG 0.119594 MAX 0.163351 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.277 MB LDB: TIME 21338.9 LOAD: AVG 0.119594 MAX 0.163351 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.34 MB LDB: TIME 21338.9 LOAD: AVG 0.119594 MAX 0.163351 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.34 MB LDB: ============== END OF LOAD BALANCING =============== 21338.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21338.9 PRESSURE: 8113000 -49.3021 -162.506 -127.353 -162.505 -108.459 -92.4183 -127.355 -92.4185 -356.227 GPRESSURE: 8113000 1.55812 -188.634 -16.0062 -181.951 -156.313 -31.1818 -177.266 -100.16 -256.26 PRESSAVG: 8113000 45.6227 25.6852 -4.78853 25.6852 -29.2807 26.1318 -4.78857 26.1318 -13.7604 GPRESSAVG: 8113000 45.877 25.7107 -4.63246 25.3162 -29.2533 25.8363 -5.14866 26.5459 -13.9106 TIMING: 8113000 CPU: 21337.3, 0.00259486/step Wall: 21337.3, 0.00259486/step, 1.36014 hours remaining, 207.761719 MB of memory in use. ENERGY: 8113000 579.2449 1801.2924 1740.8643 95.9606 -211975.6458 18081.8418 0.0000 0.0000 34381.7250 -155294.7167 298.1761 -189676.4417 -155200.6741 298.7524 -171.3294 -137.0052 561696.8773 0.8606 0.9044 PRESSURE: 8114000 -81.0719 82.1204 -195.392 82.1203 -227.115 60.7747 -195.394 60.775 -248.997 GPRESSURE: 8114000 -73.5225 119.541 -234.74 23.8927 -148.832 79.6895 -193.971 32.3562 -229.217 PRESSAVG: 8114000 31.2196 3.38976 14.2932 3.38972 -40.859 3.94301 14.2932 3.943 4.21993 GPRESSAVG: 8114000 31.134 3.44302 14.0008 3.28449 -40.7525 3.79106 14.4831 3.93767 4.26682 TIMING: 8114000 CPU: 21339.9, 0.00258501/step Wall: 21339.9, 0.00258501/step, 1.35426 hours remaining, 207.781250 MB of memory in use. ENERGY: 8114000 617.5870 1789.4319 1699.9255 106.9698 -212298.7709 18134.4340 0.0000 0.0000 34404.3368 -155546.0858 298.3723 -189950.4226 -155451.6714 299.5195 -185.7282 -150.5239 562813.2534 -1.8065 -1.7839 PRESSURE: 8115000 169.259 -26.0327 -37.0128 -26.0329 -81.8745 -75.043 -37.0129 -75.0438 295.207 GPRESSURE: 8115000 219.55 40.0809 -21.3707 -57.448 9.51358 -41.4655 -37.9875 -84.7546 256.733 PRESSAVG: 8115000 -18.4563 12.0462 -17.6667 12.0461 -36.881 -10.1494 -17.6667 -10.1494 45.1726 GPRESSAVG: 8115000 -18.4361 11.763 -17.9609 12.5697 -37.0109 -9.82688 -17.4803 -10.3224 45.0638 TIMING: 8115000 CPU: 21342.5, 0.00259197/step Wall: 21342.5, 0.00259197/step, 1.35719 hours remaining, 207.984375 MB of memory in use. ENERGY: 8115000 579.4274 1793.7536 1709.8192 104.8788 -212534.0817 18492.8249 0.0000 0.0000 34200.6027 -155652.7752 296.6054 -189853.3779 -155561.5708 298.3890 127.5305 161.9320 561057.3812 -3.3882 -3.4611 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8115000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8115000 WRITING COORDINATES TO RESTART FILE AT STEP 8115000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8115000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8116000 114.371 -180.203 11.1848 -180.204 -60.4179 -32.751 11.1864 -32.7528 308.664 GPRESSURE: 8116000 173.362 -169.352 -14.4901 -123.795 -52.2993 -23.5001 -7.84096 -51.9734 339.36 PRESSAVG: 8116000 56.0494 3.75746 5.91698 3.75749 -51.1765 -27.4105 5.91702 -27.4106 -3.83472 GPRESSAVG: 8116000 55.8497 3.76092 5.75229 3.9734 -51.3804 -27.262 6.04035 -27.2906 -3.68686 TIMING: 8116000 CPU: 21345.1, 0.00259401/step Wall: 21345.1, 0.00259401/step, 1.35753 hours remaining, 207.984375 MB of memory in use. ENERGY: 8116000 578.4997 1799.6719 1716.7869 115.7980 -212230.7532 18337.6932 0.0000 0.0000 34607.8242 -155074.4793 300.1370 -189682.3034 -154979.1189 299.6307 120.8723 153.4741 560060.8633 0.3460 0.2608 LDB: ============= START OF LOAD BALANCING ============== 21349 LDB: ============== END OF LOAD BALANCING =============== 21349 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21349 LDB: ============= START OF LOAD BALANCING ============== 21349.3 LDB: Largest compute 5838 load 0.021162 is 17.7% of average load 0.119620 LDB: Average compute 0.001340 is 1.1% of average load 0.119620 LDB: TIME 21349.3 LOAD: AVG 0.11962 MAX 0.166029 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.516 MB LDB: TIME 21349.3 LOAD: AVG 0.11962 MAX 0.166029 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.516 MB LDB: TIME 21349.3 LOAD: AVG 0.11962 MAX 0.166029 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.516 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21349.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21349.3 PRESSURE: 8117000 -64.5468 18.2818 26.6511 18.2812 -31.0628 175.858 26.6526 175.858 -8.11773 GPRESSURE: 8117000 -41.2892 9.01023 -1.78912 -25.9404 8.82057 107.227 49.9709 163.289 29.2963 PRESSAVG: 8117000 14.7183 -15.1975 3.48946 -15.1975 -42.8352 -4.99055 3.48947 -4.99052 24.7218 GPRESSAVG: 8117000 14.776 -15.2029 3.76362 -15.5074 -42.6925 -5.36191 3.25042 -4.76549 24.6041 TIMING: 8117000 CPU: 21347.7, 0.00259191/step Wall: 21347.7, 0.00259191/step, 1.35572 hours remaining, 208.554688 MB of memory in use. ENERGY: 8117000 611.4254 1843.8345 1702.7156 90.5960 -212148.9039 18389.5224 0.0000 0.0000 34561.8840 -154948.9260 299.7386 -189510.8100 -154857.0245 300.0677 -34.5758 -1.0574 563529.1745 -1.1317 -1.1041 PRESSURE: 8118000 79.3069 -15.5647 70.2418 -15.5644 392.285 66.5154 70.2414 66.5161 18.1871 GPRESSURE: 8118000 62.2265 -68.0374 84.7327 -7.81528 455.856 105.994 68.9844 126.373 48.1511 PRESSAVG: 8118000 15.9295 16.4104 16.705 16.4104 2.38893 0.514544 16.705 0.514527 -5.68637 GPRESSAVG: 8118000 15.674 16.584 16.4236 16.7659 2.48538 0.821045 17.4039 0.400725 -5.68303 TIMING: 8118000 CPU: 21350.3, 0.00256891/step Wall: 21350.3, 0.00256891/step, 1.34297 hours remaining, 208.554688 MB of memory in use. ENERGY: 8118000 609.2198 1842.4447 1697.1861 112.8473 -212565.9766 18643.6336 0.0000 0.0000 34575.0890 -155085.5560 299.8531 -189660.6451 -154991.8547 300.0303 163.2597 188.7446 562026.5208 4.2107 4.1588 PRESSURE: 8119000 -220.948 -110.67 48.416 -110.669 -186.855 33.8222 48.4159 33.8236 -117.664 GPRESSURE: 8119000 -94.6085 -130.266 -19.7355 -100.807 -137.847 -30.2797 34.0017 112.014 -196.441 PRESSAVG: 8119000 -23.254 -28.8185 12.5052 -28.8185 9.78214 8.37212 12.5052 8.3721 27.6221 GPRESSAVG: 8119000 -22.9899 -28.5241 12.7802 -29.1241 9.53275 8.33637 11.802 8.41461 27.5772 TIMING: 8119000 CPU: 21352.8, 0.00257903/step Wall: 21352.8, 0.00257903/step, 1.34754 hours remaining, 208.554688 MB of memory in use. ENERGY: 8119000 602.2941 1756.8331 1701.4474 103.7765 -212169.0771 18125.0004 0.0000 0.0000 34448.8444 -155430.8813 298.7582 -189879.7257 -155339.7772 299.4086 -175.1556 -142.9656 563219.6226 4.7167 4.7067 PRESSURE: 8120000 -320.532 -75.898 13.0951 -75.897 185.003 70.7207 13.0933 70.7204 17.9382 GPRESSURE: 8120000 -250.377 -0.383549 -35.0632 -40.0319 217.423 3.6087 -19.5734 151.846 15.171 PRESSAVG: 8120000 -17.5927 -6.05965 1.72331 -6.05965 20.1823 23.9153 1.72331 23.9153 -6.25572 GPRESSAVG: 8120000 -17.7206 -6.26633 1.69299 -5.54407 20.1078 23.8155 1.65395 23.8342 -5.86294 TIMING: 8120000 CPU: 21355.4, 0.00260026/step Wall: 21355.4, 0.00260026/step, 1.35792 hours remaining, 208.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8120000 586.5035 1742.9761 1721.5302 103.4382 -212259.4532 18228.1249 0.0000 0.0000 34414.3649 -155462.5153 298.4592 -189876.8802 -155362.5414 298.9422 -39.1971 -5.9275 560682.7337 -1.2220 -1.1586 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8120000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8120000 WRITING COORDINATES TO RESTART FILE AT STEP 8120000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8120000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 21361.2 LDB: ============== END OF LOAD BALANCING =============== 21361.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21361.2 LDB: ============= START OF LOAD BALANCING ============== 21361.4 LDB: Largest compute 5838 load 0.020813 is 17.4% of average load 0.119613 LDB: Average compute 0.001344 is 1.1% of average load 0.119613 LDB: TIME 21361.4 LOAD: AVG 0.119613 MAX 0.165843 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.328 MB LDB: TIME 21361.4 LOAD: AVG 0.119613 MAX 0.165843 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.531 MB LDB: TIME 21361.4 LOAD: AVG 0.119613 MAX 0.165843 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.531 MB LDB: ============== END OF LOAD BALANCING =============== 21361.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21361.4 PRESSURE: 8121000 256.086 52.3601 -19.8681 52.3599 266.188 -197.909 -19.8686 -197.908 243.21 GPRESSURE: 8121000 276.86 131.47 -60.9192 57.3962 295.648 -226.879 -21.654 -218.284 299.856 PRESSAVG: 8121000 -1.4219 -6.73079 31.0563 -6.73078 28.4129 15.8566 31.0562 15.8565 -12.418 GPRESSAVG: 8121000 -1.69307 -6.98055 31.2665 -6.85015 28.7109 16.2697 30.8487 15.4489 -12.3134 TIMING: 8121000 CPU: 21359.8, 0.00440579/step Wall: 21359.8, 0.00440579/step, 2.29958 hours remaining, 208.089844 MB of memory in use. ENERGY: 8121000 607.3598 1784.0719 1707.0937 100.8282 -213088.0541 18782.7538 0.0000 0.0000 34632.4520 -155473.4947 300.3506 -190105.9467 -155383.0257 298.6885 255.1613 290.7880 559350.5952 4.8577 4.9015 PRESSURE: 8122000 171.155 -29.7613 -14.7271 -29.7619 -5.9459 106.34 -14.7269 106.34 -22.522 GPRESSURE: 8122000 207.976 -20.6044 27.1399 -30.4548 10.9698 113.414 -62.0814 146.881 14.2576 PRESSAVG: 8122000 25.4329 -18.0833 -8.7063 -18.0833 -26.0758 21.1044 -8.70634 21.1044 -2.27533 GPRESSAVG: 8122000 25.5685 -17.8339 -8.32916 -18.0261 -26.095 21.0491 -8.71757 21.2694 -2.252 TIMING: 8122000 CPU: 21362.4, 0.00258714/step Wall: 21362.4, 0.00258714/step, 1.34963 hours remaining, 208.125000 MB of memory in use. ENERGY: 8122000 575.6442 1802.1504 1729.6855 95.6236 -212328.5426 18367.3370 0.0000 0.0000 34623.2957 -155134.8062 300.2712 -189758.1019 -155032.8032 298.9962 47.5623 77.7343 562315.8243 -0.9727 -0.9262 PRESSURE: 8123000 13.3568 147.453 208.07 147.453 -240.001 73.9395 208.07 73.9394 -68.72 GPRESSURE: 8123000 37.7472 228.986 148.685 27.2997 -215.651 106.038 243.271 86.9101 -11.7578 PRESSAVG: 8123000 26.9727 6.6852 -7.15341 6.68522 -27.8783 -31.9993 -7.15341 -31.9993 -8.06714 GPRESSAVG: 8123000 27.1181 7.19447 -7.18783 6.14102 -28.0772 -31.6454 -7.26219 -32.4309 -8.03295 TIMING: 8123000 CPU: 21365, 0.00257847/step Wall: 21365, 0.00257847/step, 1.34438 hours remaining, 208.125000 MB of memory in use. ENERGY: 8123000 592.9548 1811.3678 1710.5010 99.2753 -212301.0379 18083.6685 0.0000 0.0000 34377.5395 -155625.7311 298.1399 -190003.2706 -155536.8864 299.8563 -98.4548 -63.2205 561313.0753 -2.9909 -2.9974 PRESSURE: 8124000 -74.2076 -109.798 -10.0538 -109.799 -25.916 -137.103 -10.0535 -137.103 -66.9178 GPRESSURE: 8124000 -6.32781 -40.0401 -31.2104 -182.393 -13.697 -69.8629 74.5992 -160.361 -62.3891 PRESSAVG: 8124000 12.3347 17.3962 -15.7735 17.3963 7.36975 9.36079 -15.7735 9.36079 -17.708 GPRESSAVG: 8124000 12.6436 17.209 -15.3785 17.7989 7.31095 8.97658 -16.1327 9.66459 -17.8565 TIMING: 8124000 CPU: 21367.6, 0.0025781/step Wall: 21367.6, 0.0025781/step, 1.34348 hours remaining, 208.125000 MB of memory in use. ENERGY: 8124000 638.1927 1790.1352 1717.7058 110.6603 -212637.2446 18213.7655 0.0000 0.0000 34354.4918 -155812.2934 297.9400 -190166.7851 -155719.7216 298.1426 -55.6805 -27.4713 561982.1503 0.6655 0.6994 LDB: ============= START OF LOAD BALANCING ============== 21371.5 LDB: ============== END OF LOAD BALANCING =============== 21371.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21371.5 LDB: ============= START OF LOAD BALANCING ============== 21371.8 LDB: Largest compute 5838 load 0.022544 is 18.9% of average load 0.119577 LDB: Average compute 0.001350 is 1.1% of average load 0.119577 LDB: TIME 21371.8 LOAD: AVG 0.119577 MAX 0.163013 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.582 MB LDB: TIME 21371.8 LOAD: AVG 0.119577 MAX 0.163013 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.586 MB LDB: TIME 21371.8 LOAD: AVG 0.119577 MAX 0.163013 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.586 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21371.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21371.8 PRESSURE: 8125000 57.0649 255.197 46.7473 255.197 99.8025 -76.094 46.7478 -76.0955 74.4447 GPRESSURE: 8125000 96.6697 286.703 -79.1966 150.027 150.655 -110.81 150.872 -83.1413 80.736 PRESSAVG: 8125000 15.2576 5.29117 0.0231905 5.29115 -37.1488 -27.6244 0.0231826 -27.6244 11.6656 GPRESSAVG: 8125000 15.1484 5.16839 -0.177521 5.40159 -36.8743 -27.8687 0.201719 -27.3787 11.4702 TIMING: 8125000 CPU: 21370.2, 0.0025985/step Wall: 21370.2, 0.0025985/step, 1.35339 hours remaining, 209.074219 MB of memory in use. ENERGY: 8125000 602.6062 1745.0250 1686.9472 118.4406 -212694.8694 18434.8686 0.0000 0.0000 34482.5750 -155624.4070 299.0508 -190106.9820 -155525.1450 298.6555 77.1040 109.3536 560975.1457 -3.4085 -3.4186 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8125000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8125000 WRITING COORDINATES TO RESTART FILE AT STEP 8125000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8125000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8126000 84.3555 -123.197 123.483 -123.198 -23.0638 -119.978 123.483 -119.978 -25.5236 GPRESSURE: 8126000 126.864 -143.384 198.199 -121.011 19.7961 -202.837 165.069 -11.4224 -12.3139 PRESSAVG: 8126000 18.8721 5.21273 10.5285 5.21272 10.1919 17.8987 10.5286 17.8987 -22.2549 GPRESSAVG: 8126000 18.6522 4.78085 10.5184 5.57189 10.0802 18.3535 10.1102 17.8572 -22.2928 TIMING: 8126000 CPU: 21372.8, 0.002603/step Wall: 21372.8, 0.002603/step, 1.355 hours remaining, 209.199219 MB of memory in use. ENERGY: 8126000 598.6512 1814.7730 1739.2388 113.5419 -212632.7154 18330.5980 0.0000 0.0000 34312.3736 -155723.5389 297.5747 -190035.9126 -155632.3361 298.4155 11.9227 44.7822 560301.2790 2.2697 2.1465 PRESSURE: 8127000 -65.4776 123.195 -16.7619 123.195 -47.7777 -5.8181 -16.7615 -5.81806 6.77231 GPRESSURE: 8127000 6.3206 85.3569 -25.6093 192.684 -56.3444 54.016 -8.48525 -110.92 46.0637 PRESSAVG: 8127000 -8.42821 -2.43281 -3.88796 -2.43279 4.62729 -24.2815 -3.88798 -24.2815 8.51856 GPRESSAVG: 8127000 -8.30051 -2.38074 -3.86633 -3.10676 4.86349 -24.0141 -3.8782 -24.2942 8.38839 TIMING: 8127000 CPU: 21375.4, 0.00257679/step Wall: 21375.4, 0.00257679/step, 1.34065 hours remaining, 209.289062 MB of memory in use. ENERGY: 8127000 617.4026 1793.1456 1722.8471 107.3089 -212571.3895 18284.6997 0.0000 0.0000 34639.5610 -155406.4245 300.4122 -190045.9856 -155320.0416 299.0148 -35.4943 -1.3200 561102.6652 1.5725 1.6505 PRESSURE: 8128000 -18.9239 -3.99913 -90.07 -3.99967 -59.3062 137.085 -90.0694 137.086 -75.3531 GPRESSURE: 8128000 24.7309 -13.7814 -140.949 -36.9008 -6.9628 169.3 -69.0938 160.891 -83.793 PRESSAVG: 8128000 12.958 21.6945 9.69072 21.6945 4.02206 -7.4527 9.69076 -7.4527 5.75201 GPRESSAVG: 8128000 12.7557 21.7474 9.5649 22.0197 3.97503 -7.71116 9.77704 -7.46615 5.79322 TIMING: 8128000 CPU: 21377.9, 0.00257844/step Wall: 21377.9, 0.00257844/step, 1.34079 hours remaining, 209.289062 MB of memory in use. ENERGY: 8128000 598.9398 1777.9183 1685.7125 101.2162 -212618.6455 18332.6289 0.0000 0.0000 34441.3867 -155680.8431 298.6936 -190122.2298 -155588.5977 298.8348 -51.1944 -22.0083 564077.8617 7.5774 7.5080 LDB: ============= START OF LOAD BALANCING ============== 21381.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 21381.9 LDB: =============== DONE WITH MIGRATION ================ 21381.9 LDB: ============= START OF LOAD BALANCING ============== 21382.1 LDB: Largest compute 5838 load 0.022409 is 18.7% of average load 0.119552 LDB: Average compute 0.001336 is 1.1% of average load 0.119552 LDB: TIME 21382.1 LOAD: AVG 0.119552 MAX 0.164024 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.047 MB LDB: TIME 21382.1 LOAD: AVG 0.119552 MAX 0.164024 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.145 MB LDB: TIME 21382.1 LOAD: AVG 0.119552 MAX 0.164024 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.145 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21382.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21382.1 PRESSURE: 8129000 454.811 36.722 -6.27908 36.7213 66.5888 102.897 -6.27842 102.896 152.864 GPRESSURE: 8129000 496.396 30.6653 -33.3187 110.037 71.088 64.549 1.43781 90.9892 202.803 PRESSAVG: 8129000 -0.0208783 22.7406 -21.3115 22.7406 -4.83521 5.28052 -21.3115 5.28048 32.991 GPRESSAVG: 8129000 0.195524 23.0091 -21.2311 22.7665 -4.86003 5.31464 -21.5815 5.1776 32.8469 TIMING: 8129000 CPU: 21380.5, 0.00259866/step Wall: 21380.5, 0.00259866/step, 1.35058 hours remaining, 208.328125 MB of memory in use. ENERGY: 8129000 568.5151 1798.3965 1716.7743 91.1276 -212875.9388 18701.4148 0.0000 0.0000 34317.4563 -155682.2544 297.6188 -189999.7106 -155587.9632 298.2593 224.7545 256.7624 561064.0512 9.3783 9.3941 PRESSURE: 8130000 63.9566 -111.421 219.479 -111.421 63.7355 81.1873 219.479 81.1859 174.885 GPRESSURE: 8130000 110.76 -102.902 314.79 -75.7924 41.4323 54.2214 161.186 59.4995 241.083 PRESSAVG: 8130000 21.5492 15.2736 40.03 15.2736 -7.05644 24.4464 40.03 24.4465 -6.57059 GPRESSAVG: 8130000 21.7925 14.9325 40.41 15.6129 -7.32819 23.7871 39.6484 24.8768 -6.50023 TIMING: 8130000 CPU: 21383.1, 0.00257914/step Wall: 21383.1, 0.00257914/step, 1.33972 hours remaining, 208.398438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8130000 609.9282 1738.1501 1703.8999 92.4431 -212727.3109 18418.4838 0.0000 0.0000 34576.7314 -155587.6744 299.8673 -190164.4058 -155491.3954 298.9433 100.8589 131.0915 560330.7745 2.6407 2.6547 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8130000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8130000 WRITING COORDINATES TO RESTART FILE AT STEP 8130000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8130000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8131000 233.079 86.323 -51.3405 86.3225 -12.3064 93.1418 -51.3413 93.1417 99.5274 GPRESSURE: 8131000 285.602 15.111 -7.68455 153.06 11.1161 39.6479 -62.8681 138.676 115.827 PRESSAVG: 8131000 -28.406 -22.7823 24.4142 -22.7823 6.12131 -15.2429 24.4143 -15.2428 23.8013 GPRESSAVG: 8131000 -28.665 -22.5854 24.1922 -22.9087 6.15278 -14.9376 24.6072 -15.5954 24.0907 TIMING: 8131000 CPU: 21385.7, 0.00260134/step Wall: 21385.7, 0.00260134/step, 1.35053 hours remaining, 208.601562 MB of memory in use. ENERGY: 8131000 563.5773 1752.1884 1694.8977 112.9559 -212620.8627 18445.6668 0.0000 0.0000 34260.8635 -155790.7131 297.1280 -190051.5766 -155698.1897 297.8214 106.7668 137.5149 562190.6236 0.5056 0.5261 PRESSURE: 8132000 246.617 141.368 211.213 141.367 5.81225 87.9453 211.212 87.9448 -62.2294 GPRESSURE: 8132000 262.636 79.6599 204.141 179.048 65.0841 47.5234 220.554 171.356 -36.7396 PRESSAVG: 8132000 17.5239 -8.24422 -6.29514 -8.24421 -5.48482 -16.2174 -6.29511 -16.2173 -1.98067 GPRESSAVG: 8132000 17.4707 -8.18043 -6.25589 -8.33866 -5.40973 -16.1743 -6.64932 -15.9262 -2.11366 TIMING: 8132000 CPU: 21388.3, 0.00259314/step Wall: 21388.3, 0.00259314/step, 1.34555 hours remaining, 208.601562 MB of memory in use. ENERGY: 8132000 650.8993 1677.7803 1700.5102 102.7625 -212509.3759 18417.3814 0.0000 0.0000 34625.8750 -155334.1671 300.2935 -189960.0421 -155234.9065 298.9115 63.4000 96.9934 561132.0467 3.3528 3.3158 LDB: ============= START OF LOAD BALANCING ============== 21392.2 LDB: ============== END OF LOAD BALANCING =============== 21392.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21392.2 LDB: ============= START OF LOAD BALANCING ============== 21392.5 LDB: Largest compute 5785 load 0.021421 is 17.9% of average load 0.119583 LDB: Average compute 0.001337 is 1.1% of average load 0.119583 LDB: TIME 21392.5 LOAD: AVG 0.119583 MAX 0.166312 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.328 MB LDB: TIME 21392.5 LOAD: AVG 0.119583 MAX 0.166312 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.398 MB LDB: TIME 21392.5 LOAD: AVG 0.119583 MAX 0.166312 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.398 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21392.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21392.5 PRESSURE: 8133000 57.4122 44.9203 16.7917 44.9196 64.9613 52.0017 16.7923 52.0016 131.83 GPRESSURE: 8133000 160.96 53.6343 -77.2944 49.0359 67.1363 -2.73449 -70.654 122.474 129.169 PRESSAVG: 8133000 -32.3656 -11.0526 8.92376 -11.0525 12.6215 -3.93135 8.92376 -3.93135 27.9154 GPRESSAVG: 8133000 -32.239 -11.2311 8.86682 -11.1125 12.3701 -4.15869 9.05536 -3.83251 27.8294 TIMING: 8133000 CPU: 21390.9, 0.00261397/step Wall: 21390.9, 0.00261397/step, 1.35563 hours remaining, 208.644531 MB of memory in use. ENERGY: 8133000 610.0159 1775.8392 1699.6450 96.9876 -212543.6133 18394.5692 0.0000 0.0000 34536.8830 -155429.6733 299.5218 -189966.5563 -155329.1536 299.7858 84.7345 119.0882 561511.8680 2.7238 2.6535 PRESSURE: 8134000 -238.586 -56.4191 107.707 -56.4196 -48.885 124.96 107.707 124.961 2.88828 GPRESSURE: 8134000 -225.29 -50.6259 71.8819 -125.005 18.2864 17.1324 142.969 190.758 2.31433 PRESSAVG: 8134000 23.2507 -0.777883 6.21158 -0.777877 15.0606 11.1592 6.21159 11.1591 -30.4863 GPRESSAVG: 8134000 22.99 -0.363401 6.44878 -0.445071 15.2774 11.2958 6.0617 11.1879 -30.4386 TIMING: 8134000 CPU: 21393.5, 0.00259518/step Wall: 21393.5, 0.00259518/step, 1.34517 hours remaining, 208.878906 MB of memory in use. ENERGY: 8134000 579.7058 1800.6360 1729.0676 90.9856 -212181.6099 18048.7271 0.0000 0.0000 34504.5435 -155427.9443 299.2413 -189932.4878 -155330.6133 298.9451 -94.8609 -68.2296 562707.8095 2.6084 2.6096 PRESSURE: 8135000 -205.094 -81.2912 -57.8621 -81.2907 -61.0533 -47.4254 -57.8607 -47.4237 -86.7416 GPRESSURE: 8135000 -148.236 -122.413 -58.8095 4.22277 -85.7592 -49.1723 -42.268 -43.4943 -26.4875 PRESSAVG: 8135000 -23.2387 -3.66191 -15.3804 -3.6619 15.9367 -7.67839 -15.3804 -7.67841 11.6378 GPRESSAVG: 8135000 -23.2865 -3.30114 -15.4724 -4.29201 15.9117 -7.76056 -14.7459 -7.30896 11.7003 TIMING: 8135000 CPU: 21396.1, 0.00259843/step Wall: 21396.1, 0.00259843/step, 1.34613 hours remaining, 208.878906 MB of memory in use. ENERGY: 8135000 589.4872 1824.6982 1687.8965 97.3639 -212178.2062 18080.7511 0.0000 0.0000 34457.5732 -155440.4361 298.8339 -189898.0093 -155349.7833 299.4886 -117.6298 -86.8276 561317.7696 1.4453 1.4418 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8135000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8135000 WRITING COORDINATES TO RESTART FILE AT STEP 8135000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8135000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8136000 209.449 -130.619 -79.0615 -130.618 -71.0455 -68.4882 -79.0616 -68.4884 -49.9242 GPRESSURE: 8136000 235.737 -179.8 -102.427 -81.4561 -42.99 16.97 -62.1594 -118.474 -8.881 PRESSAVG: 8136000 9.8653 -0.145145 14.1271 -0.14521 -26.8504 -13.5579 14.1271 -13.558 8.20128 GPRESSAVG: 8136000 10.0328 -0.42676 14.3076 0.252738 -26.9511 -13.6098 13.9634 -13.8263 7.90899 TIMING: 8136000 CPU: 21398.8, 0.00267856/step Wall: 21398.8, 0.00267856/step, 1.3869 hours remaining, 208.878906 MB of memory in use. ENERGY: 8136000 594.1308 1806.7271 1694.0694 112.3140 -212176.4599 18192.6568 0.0000 0.0000 34367.0354 -155409.5264 298.0488 -189776.5618 -155311.6398 299.4709 29.4932 61.2886 561168.4063 -2.9280 -3.0031 LDB: ============= START OF LOAD BALANCING ============== 21402.7 LDB: ============== END OF LOAD BALANCING =============== 21402.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21402.7 LDB: ============= START OF LOAD BALANCING ============== 21403 LDB: Largest compute 5838 load 0.020558 is 17.2% of average load 0.119645 LDB: Average compute 0.001336 is 1.1% of average load 0.119645 LDB: TIME 21403 LOAD: AVG 0.119645 MAX 0.167773 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.371 MB LDB: TIME 21403 LOAD: AVG 0.119645 MAX 0.167773 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.395 MB LDB: TIME 21403 LOAD: AVG 0.119645 MAX 0.167773 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.395 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21403 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21403 PRESSURE: 8137000 -23.3847 102.705 17.4447 102.707 135.218 174.061 17.4438 174.062 249.972 GPRESSURE: 8137000 -6.40384 36.1983 45.011 120.057 199.365 121.651 -33.8373 118.377 260.551 PRESSAVG: 8137000 -34.0288 15.8553 7.20185 15.8553 15.8774 29.1652 7.20185 29.1653 47.9846 GPRESSAVG: 8137000 -33.9891 16.0006 7.42299 15.5689 16.0378 29.5723 7.31611 28.5331 48.1265 TIMING: 8137000 CPU: 21401.4, 0.00259688/step Wall: 21401.4, 0.00259688/step, 1.34389 hours remaining, 208.277344 MB of memory in use. ENERGY: 8137000 567.5927 1792.0634 1705.6246 102.7930 -212646.4093 18484.9305 0.0000 0.0000 34463.0768 -155530.3284 298.8817 -189993.4052 -155429.8266 299.1836 120.6018 151.1707 562345.2919 9.9444 10.0584 PRESSURE: 8138000 62.6206 36.0548 -89.597 36.0541 -68.7153 3.21857 -89.5963 3.21871 167.531 GPRESSURE: 8138000 75.8241 -1.54346 14.9884 47.689 28.2217 34.494 -174.639 83.6557 152.974 PRESSAVG: 8138000 -25.7102 -37.9314 4.69174 -37.9314 -10.4602 -9.27434 4.69175 -9.27433 34.0626 GPRESSAVG: 8138000 -25.7395 -37.6595 4.38806 -37.6554 -10.2972 -9.51715 4.30185 -8.76291 33.9281 TIMING: 8138000 CPU: 21404, 0.00259327/step Wall: 21404, 0.00259327/step, 1.3413 hours remaining, 208.402344 MB of memory in use. ENERGY: 8138000 596.2737 1791.7309 1731.2943 103.0341 -212921.1590 18566.8254 0.0000 0.0000 34453.1066 -155678.8940 298.7952 -190132.0006 -155585.0285 298.4909 53.8122 85.6733 561861.1057 -0.7026 -0.7029 PRESSURE: 8139000 215.44 -93.2605 0.411479 -93.2589 109.986 39.324 0.411216 39.3242 -113.918 GPRESSURE: 8139000 238.251 -57.387 -43.8091 -89.2164 133.518 86.5345 101.594 87.3113 -58.0589 PRESSAVG: 8139000 -24.2995 5.39797 -20.0223 5.39798 32.7909 -19.5162 -20.0223 -19.5162 4.2534 GPRESSAVG: 8139000 -24.2847 4.95327 -19.9906 5.72064 32.6925 -19.2834 -20.0285 -19.4545 4.18193 TIMING: 8139000 CPU: 21406.6, 0.0025878/step Wall: 21406.6, 0.0025878/step, 1.33775 hours remaining, 208.402344 MB of memory in use. ENERGY: 8139000 594.2213 1760.0898 1717.6593 101.7422 -212618.7649 18263.3490 0.0000 0.0000 34657.7591 -155523.9441 300.5701 -190181.7033 -155430.4306 298.6790 70.5025 104.5701 559872.6231 4.2483 4.1966 PRESSURE: 8140000 54.2682 29.8241 48.9611 29.8247 120.486 103 48.9611 102.999 -159.701 GPRESSURE: 8140000 90.803 64.5436 171.539 27.2509 180.814 43.8145 -8.12854 73.1567 -163.582 PRESSAVG: 8140000 -33.1612 -17.0638 3.90688 -17.0637 16.0154 20.9308 3.9069 20.9308 4.51383 GPRESSAVG: 8140000 -33.4964 -16.6137 4.07607 -17.33 16.0593 20.8207 4.09403 20.5801 4.5348 TIMING: 8140000 CPU: 21409.2, 0.00258586/step Wall: 21409.2, 0.00258586/step, 1.33603 hours remaining, 208.402344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8140000 637.3830 1820.1201 1704.1119 96.9790 -212715.5293 18479.6474 0.0000 0.0000 34713.1685 -155264.1193 301.0506 -189977.2878 -155164.4256 299.3422 5.0178 36.0118 562265.2040 -4.2107 -4.3008 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8140000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8140000 WRITING COORDINATES TO RESTART FILE AT STEP 8140000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8140000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 21413.1 LDB: ============== END OF LOAD BALANCING =============== 21413.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21413.1 LDB: ============= START OF LOAD BALANCING ============== 21413.4 LDB: Largest compute 5838 load 0.022800 is 19.1% of average load 0.119630 LDB: Average compute 0.001339 is 1.1% of average load 0.119630 LDB: TIME 21413.4 LOAD: AVG 0.11963 MAX 0.162482 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.543 MB LDB: TIME 21413.4 LOAD: AVG 0.11963 MAX 0.162482 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.613 MB LDB: TIME 21413.4 LOAD: AVG 0.11963 MAX 0.162482 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.613 MB LDB: ============== END OF LOAD BALANCING =============== 21413.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21413.4 PRESSURE: 8141000 -197.188 -210.316 103.303 -210.315 135.282 81.6611 103.303 81.6598 -146.1 GPRESSURE: 8141000 -197.397 -127.559 66.1505 -257.61 212.314 83.8987 187.171 110.153 -113.58 PRESSAVG: 8141000 -32.818 -14.7755 -19.7685 -14.7755 37.1831 -24.6848 -19.7685 -24.6848 14.6839 GPRESSAVG: 8141000 -32.8628 -15.1465 -19.7006 -14.6861 37.1898 -24.3582 -19.584 -24.5032 14.9822 TIMING: 8141000 CPU: 21411.8, 0.00260502/step Wall: 21411.8, 0.00260502/step, 1.3452 hours remaining, 208.128906 MB of memory in use. ENERGY: 8141000 645.1597 1814.2470 1684.5732 102.1356 -212337.4087 18244.0475 0.0000 0.0000 34395.0803 -155452.1654 298.2920 -189847.2457 -155353.7608 299.3181 -69.3352 -32.8877 560720.3525 6.3496 6.4364 PRESSURE: 8142000 315.193 16.3028 205.434 16.3032 -150.013 -117.453 205.435 -117.453 91.7828 GPRESSURE: 8142000 312.065 -6.11378 207.885 -14.1438 -48.811 -139.138 168.777 -32.2038 108.493 PRESSAVG: 8142000 17.4471 -7.28332 -9.4683 -7.28331 -8.22475 -20.5286 -9.46828 -20.5286 2.98367 GPRESSAVG: 8142000 17.5574 -6.85641 -9.52893 -7.63624 -8.38331 -20.9626 -9.34904 -20.6353 3.08771 TIMING: 8142000 CPU: 21414.3, 0.00257499/step Wall: 21414.3, 0.00257499/step, 1.32898 hours remaining, 208.128906 MB of memory in use. ENERGY: 8142000 619.5258 1766.8608 1698.5327 119.0684 -212716.4197 18397.6035 0.0000 0.0000 34505.9766 -155608.8519 299.2537 -190114.8285 -155513.4362 299.1262 85.6540 123.9156 560230.8861 4.0687 4.0873 PRESSURE: 8143000 126.551 -51.0129 16.5088 -51.0125 117.742 58.487 16.5089 58.4852 -268.72 GPRESSURE: 8143000 137.349 -35.9168 101.566 -37.1367 164.695 152.242 -10.4875 10.74 -237.942 PRESSAVG: 8143000 -21.0845 3.90618 2.74675 3.90616 -2.75889 2.59818 2.74673 2.59819 16.8297 GPRESSAVG: 8143000 -21.0576 3.45023 3.06683 4.26899 -2.61907 2.63115 2.22584 3.03599 16.633 TIMING: 8143000 CPU: 21416.9, 0.00259143/step Wall: 21416.9, 0.00259143/step, 1.33675 hours remaining, 208.128906 MB of memory in use. ENERGY: 8143000 599.5778 1753.8951 1706.1811 111.1142 -212266.9008 18254.7594 0.0000 0.0000 34229.2171 -155612.1562 296.8535 -189841.3733 -155519.3171 298.3918 -8.1423 21.3673 561693.6443 -2.3379 -2.3479 PRESSURE: 8144000 -55.9964 127.921 -110.686 127.921 -94.0057 55.6721 -110.686 55.6718 -40.5544 GPRESSURE: 8144000 40.5424 51.7273 -186.397 124.901 -109.663 24.5225 -105.217 75.4096 -23.1232 PRESSAVG: 8144000 -0.369171 18.0083 4.95132 18.0083 -0.839718 -10.4205 4.9513 -10.4204 4.49673 GPRESSAVG: 8144000 -0.405286 17.9956 5.08905 17.9957 -0.898897 -9.84629 5.2193 -10.7731 4.65766 TIMING: 8144000 CPU: 21419.5, 0.00258134/step Wall: 21419.5, 0.00258134/step, 1.33082 hours remaining, 208.128906 MB of memory in use. ENERGY: 8144000 584.4529 1780.2415 1715.8107 95.2350 -212484.2364 18283.0818 0.0000 0.0000 34482.6495 -155542.7651 299.0514 -190025.4146 -155458.7002 298.7675 -63.5188 -30.7480 561975.2377 1.0959 1.1178 LDB: ============= START OF LOAD BALANCING ============== 21423.4 LDB: ============== END OF LOAD BALANCING =============== 21423.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21423.4 LDB: ============= START OF LOAD BALANCING ============== 21423.7 LDB: Largest compute 5838 load 0.022460 is 18.8% of average load 0.119534 LDB: Average compute 0.001340 is 1.1% of average load 0.119534 LDB: TIME 21423.7 LOAD: AVG 0.119534 MAX 0.165909 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.645 MB LDB: TIME 21423.7 LOAD: AVG 0.119534 MAX 0.165909 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.715 MB LDB: TIME 21423.7 LOAD: AVG 0.119534 MAX 0.165909 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.715 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21423.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21423.7 PRESSURE: 8145000 -284.299 29.9553 105.018 29.9552 -98.5892 126.556 105.018 126.555 161.744 GPRESSURE: 8145000 -239.338 61.1919 72.905 38.0473 -72.025 108.457 182.066 161.424 192.239 PRESSAVG: 8145000 -8.08002 -19.3078 20.1896 -19.3078 -23.7594 7.12939 20.1896 7.12934 42.2091 GPRESSAVG: 8145000 -7.98454 -19.0723 19.4108 -19.6555 -23.8914 6.81964 20.7622 7.28947 42.1409 TIMING: 8145000 CPU: 21422.1, 0.00260352/step Wall: 21422.1, 0.00260352/step, 1.34153 hours remaining, 208.523438 MB of memory in use. ENERGY: 8145000 606.6929 1765.7212 1701.1443 96.9846 -212236.5134 18237.3317 0.0000 0.0000 34634.8331 -155193.8057 300.3712 -189828.6388 -155107.9026 299.1860 -73.7147 -39.7079 561725.8907 3.4566 3.4217 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8145000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8145000 WRITING COORDINATES TO RESTART FILE AT STEP 8145000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8145000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8146000 155.18 -6.95381 25.0676 -6.95491 291.565 20.8273 25.0678 20.8279 70.9537 GPRESSURE: 8146000 248.317 19.0027 29.2651 75.7639 264.418 47.6319 22.0432 -30.6709 110.3 PRESSAVG: 8146000 29.8078 4.4409 4.34511 4.44093 -15.0753 19.3421 4.34518 19.3421 6.54057 GPRESSAVG: 8146000 30.0785 4.54926 4.36593 4.71358 -15.1231 19.7193 4.3133 18.6853 6.40856 TIMING: 8146000 CPU: 21424.7, 0.00261015/step Wall: 21424.7, 0.00261015/step, 1.34423 hours remaining, 208.726562 MB of memory in use. ENERGY: 8146000 605.0428 1751.1178 1710.9959 102.8771 -212274.1837 18469.0590 0.0000 0.0000 34520.4515 -155114.6395 299.3793 -189635.0909 -155026.8006 299.7490 172.5665 207.6783 560519.0153 7.0910 7.1213 PRESSURE: 8147000 135.012 104.972 51.9047 104.972 103.532 -111.143 51.9038 -111.143 -275.24 GPRESSURE: 8147000 138.117 136.548 61.4944 87.0786 103.525 -208.758 51.6957 -77.8823 -178.125 PRESSAVG: 8147000 32.6232 -22.7566 9.76111 -22.7566 -25.8847 17.4847 9.76111 17.4847 7.36617 GPRESSAVG: 8147000 32.6917 -22.6744 9.61297 -23.1469 -25.8145 17.25 9.44558 17.7573 7.19208 TIMING: 8147000 CPU: 21427.3, 0.00258721/step Wall: 21427.3, 0.00258721/step, 1.3317 hours remaining, 208.726562 MB of memory in use. ENERGY: 8147000 614.9740 1778.4591 1707.1839 97.3662 -212135.6474 18255.3192 0.0000 0.0000 34542.8024 -155139.5426 299.5731 -189682.3450 -155040.4252 299.2436 -12.2321 21.1723 563094.4594 4.7016 4.6897 PRESSURE: 8148000 -198.073 77.9947 167.612 77.995 -253.168 74.5128 167.611 74.5109 -84.0682 GPRESSURE: 8148000 -151.707 110.359 157.678 57.4227 -231.014 57.1034 140.447 66.8049 -61.4737 PRESSAVG: 8148000 -14.3085 7.00627 4.04058 7.00626 25.6608 6.0139 4.04055 6.01393 -6.7695 GPRESSAVG: 8148000 -14.5468 6.43346 4.22952 7.5079 25.797 5.78001 4.07456 5.98189 -6.59647 TIMING: 8148000 CPU: 21429.9, 0.00257754/step Wall: 21429.9, 0.00257754/step, 1.326 hours remaining, 208.726562 MB of memory in use. ENERGY: 8148000 600.2270 1754.3287 1721.1335 103.9277 -211819.9798 17946.3968 0.0000 0.0000 34518.0436 -155175.9223 299.3584 -189693.9659 -155085.6293 299.9025 -178.4366 -148.0649 563144.8454 1.5276 1.5512 LDB: ============= START OF LOAD BALANCING ============== 21433.8 LDB: ============== END OF LOAD BALANCING =============== 21433.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21433.8 LDB: ============= START OF LOAD BALANCING ============== 21434.1 LDB: Largest compute 5838 load 0.022271 is 18.6% of average load 0.119587 LDB: Average compute 0.001337 is 1.1% of average load 0.119587 LDB: TIME 21434.1 LOAD: AVG 0.119587 MAX 0.165384 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.887 MB LDB: TIME 21434.1 LOAD: AVG 0.119587 MAX 0.165384 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.887 MB LDB: TIME 21434.1 LOAD: AVG 0.119587 MAX 0.165384 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.887 MB LDB: ============== END OF LOAD BALANCING =============== 21434.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21434.1 PRESSURE: 8149000 -125.556 64.3636 -37.8829 64.3648 -263.803 46.9499 -37.8825 46.9517 -153.424 GPRESSURE: 8149000 -62.7927 88.3801 14.338 96.8915 -224.423 108.126 -11.3978 13.2163 -147.773 PRESSAVG: 8149000 34.5834 16.7619 -0.863893 16.7619 1.80415 -1.44044 -0.863886 -1.44043 -12.7613 GPRESSAVG: 8149000 34.6447 17.0385 -0.58529 16.4945 1.93586 -1.54186 -0.973562 -1.21419 -12.697 TIMING: 8149000 CPU: 21432.5, 0.00262121/step Wall: 21432.5, 0.00262121/step, 1.34774 hours remaining, 207.593750 MB of memory in use. ENERGY: 8149000 669.8140 1800.7243 1710.3031 100.0113 -212172.2970 18058.4588 0.0000 0.0000 34593.4008 -155239.5846 300.0119 -189832.9854 -155152.5621 299.8369 -180.9279 -144.9965 562497.5764 7.8754 7.9612 PRESSURE: 8150000 -180.718 68.8076 -40.7915 68.8065 38.6592 142.244 -40.791 142.244 -102.094 GPRESSURE: 8150000 -172.857 4.49489 -7.46393 92.0555 58.4202 159.358 -92.2897 139.843 -32.4332 PRESSAVG: 8150000 52.4216 -9.35995 -2.23211 -9.35995 -40.3524 -24.0104 -2.23212 -24.0103 4.44115 GPRESSAVG: 8150000 52.6035 -9.55433 -2.15327 -9.05094 -40.3348 -23.6105 -2.25198 -24.033 4.41176 TIMING: 8150000 CPU: 21435.1, 0.00258048/step Wall: 21435.1, 0.00258048/step, 1.32608 hours remaining, 207.796875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8150000 600.4065 1846.0023 1691.4230 109.5466 -212287.8069 18164.1166 0.0000 0.0000 34728.9316 -155147.3802 301.1873 -189876.3118 -155057.9698 299.7205 -81.3842 -48.9567 562398.9178 5.5034 5.5602 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8150000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8150000 WRITING COORDINATES TO RESTART FILE AT STEP 8150000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8150000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8151000 -173.801 -215.37 -124.379 -215.37 -11.5181 20.7157 -124.378 20.7159 -90.2085 GPRESSURE: 8151000 -138.085 -175.455 -180.549 -178.968 16.8639 27.6485 -148.125 27.947 -59.9035 PRESSAVG: 8151000 3.52671 -26.0269 -10.2516 -26.0269 -2.80446 33.6538 -10.2516 33.6538 -12.6042 GPRESSAVG: 8151000 3.4778 -25.9346 -10.0941 -25.7518 -2.86579 33.2133 -10.2739 33.5346 -12.5748 TIMING: 8151000 CPU: 21437.8, 0.00269131/step Wall: 21437.8, 0.00269131/step, 1.38229 hours remaining, 207.796875 MB of memory in use. ENERGY: 8151000 583.3543 1819.4115 1707.9994 105.9568 -212055.6726 18046.2965 0.0000 0.0000 34504.8820 -155287.7721 299.2442 -189792.6541 -155188.3777 299.5496 -91.8426 -60.3747 560684.7007 -3.9606 -3.9876 PRESSURE: 8152000 -35.791 1.39974 -91.9166 1.39982 -137.082 -35.5591 -91.9158 -35.5579 -56.481 GPRESSURE: 8152000 -2.54279 60.6772 -38.6094 -62.4801 -95.7116 -109.631 -202.4 1.87457 -32.8638 PRESSAVG: 8152000 -15.0423 -4.8713 3.50455 -4.87134 -11.0048 -1.71214 3.50455 -1.71216 31.6543 GPRESSAVG: 8152000 -14.7565 -4.76226 3.63584 -5.4359 -11.4162 -1.53947 3.21075 -2.13405 31.7866 TIMING: 8152000 CPU: 21440.4, 0.00256928/step Wall: 21440.4, 0.00256928/step, 1.3189 hours remaining, 207.796875 MB of memory in use. ENERGY: 8152000 625.6758 1784.2227 1727.2649 99.7044 -212516.4624 18276.6212 0.0000 0.0000 34767.5590 -155235.4143 301.5223 -190002.9733 -155136.9080 299.5959 -76.4515 -43.7061 562561.7436 1.8690 1.8713 LDB: ============= START OF LOAD BALANCING ============== 21444.3 LDB: ============== END OF LOAD BALANCING =============== 21444.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21444.3 LDB: ============= START OF LOAD BALANCING ============== 21444.5 LDB: Largest compute 5838 load 0.021948 is 18.4% of average load 0.119564 LDB: Average compute 0.001338 is 1.1% of average load 0.119564 LDB: TIME 21444.6 LOAD: AVG 0.119564 MAX 0.164247 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.348 MB LDB: TIME 21444.6 LOAD: AVG 0.119564 MAX 0.164247 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.551 MB LDB: TIME 21444.6 LOAD: AVG 0.119564 MAX 0.164247 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.551 MB LDB: ============== END OF LOAD BALANCING =============== 21444.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21444.6 PRESSURE: 8153000 499.732 -88.3298 47.6186 -88.3299 -26.1302 -163.187 47.618 -163.187 -242.58 GPRESSURE: 8153000 543.353 -63.4654 35.0789 -134.312 23.416 -245.273 52.7833 -135.921 -228.133 PRESSAVG: 8153000 16.8259 27.4681 -21.8206 27.4681 -17.1913 -21.9655 -21.8206 -21.9656 -12.5698 GPRESSAVG: 8153000 16.5008 26.7635 -21.8999 27.8698 -16.8822 -22.0045 -21.5597 -21.6345 -12.7123 TIMING: 8153000 CPU: 21442.9, 0.00259485/step Wall: 21442.9, 0.00259485/step, 1.3313 hours remaining, 208.695312 MB of memory in use. ENERGY: 8153000 602.8531 1819.0872 1732.1556 97.2923 -212854.0580 18512.7441 0.0000 0.0000 34727.6157 -155362.3102 301.1759 -190089.9258 -155271.7200 299.3048 77.0073 112.8784 562134.8157 -4.3117 -4.3646 PRESSURE: 8154000 -276.794 48.2416 -52.4856 48.2419 86.7236 28.0833 -52.4859 28.0844 -258.565 GPRESSURE: 8154000 -260.962 -36.418 -154.958 58.1612 93.9813 52.6676 0.479273 -40.9259 -188.109 PRESSAVG: 8154000 25.7173 26.4941 -1.83012 26.4941 17.5517 -1.39494 -1.83013 -1.39488 -31.9757 GPRESSAVG: 8154000 25.4401 27.0759 -1.83865 26.3484 17.4506 -1.53998 -1.60077 -1.81434 -31.5794 TIMING: 8154000 CPU: 21445.5, 0.00259667/step Wall: 21445.5, 0.00259667/step, 1.33152 hours remaining, 208.984375 MB of memory in use. ENERGY: 8154000 620.4886 1790.9891 1705.6199 110.1612 -212289.4460 18035.3571 0.0000 0.0000 34203.6843 -155823.1459 296.6321 -190026.8302 -155728.7331 298.1508 -149.5452 -118.3632 561188.8786 3.7644 3.7704 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8155000 WRITING COORDINATES TO RESTART FILE AT STEP 8155000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8155000 -11.5027 110.952 -13.3601 110.952 -40.8517 -0.389435 -13.3591 -0.389176 -199.805 GPRESSURE: 8155000 -46.3104 119.5 -77.8655 168.028 41.2872 -101.079 37.5584 17.5438 -136.863 PRESSAVG: 8155000 21.1235 6.61635 -7.09383 6.61636 21.9032 5.68355 -7.09382 5.6835 -31.5675 GPRESSAVG: 8155000 21.6436 6.48417 -7.41101 6.76515 21.9512 5.59121 -7.11852 5.84575 -32.0681 TIMING: 8155000 CPU: 21448.1, 0.00259506/step Wall: 21448.1, 0.00259506/step, 1.32997 hours remaining, 208.984375 MB of memory in use. ENERGY: 8155000 596.0997 1790.4359 1728.8082 94.7308 -212483.9931 18189.7175 0.0000 0.0000 34495.6476 -155588.5533 299.1641 -190084.2009 -155491.5060 298.5032 -84.0530 -47.2954 562211.2262 3.8197 3.8423 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8155000 WRITING VELOCITIES TO RESTART FILE AT STEP 8155000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8156000 50.0434 51.7805 -204.138 51.7799 -114.711 68.0202 -204.139 68.0199 -221.931 GPRESSURE: 8156000 74.5533 -85.4461 -197.665 149.47 -138.151 75.3989 -149.336 30.9332 -123.848 PRESSAVG: 8156000 10.3117 21.9564 32.1288 21.9564 -7.37768 -9.17622 32.1288 -9.17623 -16.0217 GPRESSAVG: 8156000 9.92989 22.147 31.9146 21.7082 -7.15161 -9.06772 32.5772 -8.82952 -15.8857 TIMING: 8156000 CPU: 21450.7, 0.00258737/step Wall: 21450.7, 0.00258737/step, 1.32531 hours remaining, 208.984375 MB of memory in use. ENERGY: 8156000 612.1953 1803.5169 1723.4697 106.4810 -212288.5462 18217.5501 0.0000 0.0000 34321.5940 -155503.7392 297.6547 -189825.3332 -155407.1074 298.5979 -95.5331 -62.4819 561969.8785 -4.3625 -4.3691 LDB: ============= START OF LOAD BALANCING ============== 21454.7 LDB: ============== END OF LOAD BALANCING =============== 21454.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21454.7 LDB: ============= START OF LOAD BALANCING ============== 21454.9 LDB: Largest compute 5838 load 0.022756 is 19.0% of average load 0.119658 LDB: Average compute 0.001341 is 1.1% of average load 0.119658 LDB: TIME 21454.9 LOAD: AVG 0.119658 MAX 0.164522 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 210.848 MB LDB: TIME 21454.9 LOAD: AVG 0.119658 MAX 0.164522 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.918 MB LDB: TIME 21454.9 LOAD: AVG 0.119658 MAX 0.164522 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.918 MB LDB: ============== END OF LOAD BALANCING =============== 21454.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21454.9 PRESSURE: 8157000 33.6292 -47.7754 53.894 -47.7747 -48.8286 -7.19303 53.8945 -7.19273 29.9458 GPRESSURE: 8157000 90.4826 -13.163 92.6878 -15.2201 -24.7669 -49.4958 11.9526 -38.855 49.263 PRESSAVG: 8157000 27.8421 6.20715 3.35953 6.20716 -1.05168 -1.32246 3.35957 -1.32246 -34.7403 GPRESSAVG: 8157000 27.7757 6.66374 3.43766 6.41777 -1.31185 -1.53669 3.32042 -1.34681 -34.6375 TIMING: 8157000 CPU: 21453.3, 0.00259416/step Wall: 21453.3, 0.00259416/step, 1.32807 hours remaining, 208.011719 MB of memory in use. ENERGY: 8157000 633.8658 1797.2396 1715.6271 102.9895 -212742.4414 18307.6861 0.0000 0.0000 34570.9916 -155614.0417 299.8176 -190185.0333 -155518.5454 298.6515 4.9155 38.3262 560271.6777 -2.6500 -2.7245 PRESSURE: 8158000 -64.0267 24.0648 -202.098 24.0642 -188.803 84.4681 -202.097 84.4679 30.2026 GPRESSURE: 8158000 -25.7155 -3.99425 -282.835 2.19722 -177.315 105.997 -150.49 82.8836 70.5555 PRESSAVG: 8158000 -39.9516 2.1036 15.5986 2.10359 21.4632 26.0997 15.5986 26.0997 22.4548 GPRESSAVG: 8158000 -39.9911 0.993052 15.3994 2.87477 21.3478 26.322 15.6169 26.236 22.5235 TIMING: 8158000 CPU: 21455.9, 0.0025775/step Wall: 21455.9, 0.0025775/step, 1.31882 hours remaining, 208.011719 MB of memory in use. ENERGY: 8158000 597.8035 1782.3278 1695.9265 105.9796 -212458.5565 18241.7459 0.0000 0.0000 34534.6663 -155500.1069 299.5025 -190034.7733 -155404.4774 299.1235 -74.2091 -44.1584 563861.5600 1.3221 1.2934 PRESSURE: 8159000 312.268 66.9535 -55.5675 66.9538 276.613 58.5083 -55.5682 58.5082 146.17 GPRESSURE: 8159000 299.251 60.7671 -125.57 28.6864 319.536 75.6738 0.948152 54.2675 216.497 PRESSAVG: 8159000 36.5424 -23.7597 35.2024 -23.7597 3.29395 0.118939 35.2025 0.118942 1.25531 GPRESSAVG: 8159000 36.3878 -23.3544 35.363 -24.2534 3.29768 0.0611086 35.0835 0.330909 1.42477 TIMING: 8159000 CPU: 21458.5, 0.00258925/step Wall: 21458.5, 0.00258925/step, 1.32412 hours remaining, 208.011719 MB of memory in use. ENERGY: 8159000 583.5016 1792.1657 1704.2638 100.3159 -212643.5984 18490.0361 0.0000 0.0000 34530.3160 -155442.9994 299.4648 -189973.3154 -155357.0854 299.5597 245.0170 278.4277 559306.8982 13.6972 13.7034 PRESSURE: 8160000 38.4742 3.83775 -37.6663 3.83773 -170.334 11.7683 -37.6667 11.7673 77.8798 GPRESSURE: 8160000 74.5867 -76.6846 -100.92 77.0603 -129.831 11.6949 77.9455 54.2862 101.633 PRESSAVG: 8160000 26.2592 6.65774 3.98007 6.65774 -17.6386 -2.36219 3.98006 -2.36218 10.6767 GPRESSAVG: 8160000 26.0564 6.38981 3.78269 6.41533 -17.6283 -2.45406 3.94205 -2.18083 10.475 TIMING: 8160000 CPU: 21461.1, 0.00259345/step Wall: 21461.1, 0.00259345/step, 1.32554 hours remaining, 208.011719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8160000 608.0783 1750.2745 1711.3904 107.1058 -212340.2987 18145.1797 0.0000 0.0000 34341.2925 -155676.9775 297.8255 -190018.2700 -155583.3872 299.0195 -17.9932 15.4628 561541.4142 6.4324 6.3010 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8160000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8160000 WRITING COORDINATES TO RESTART FILE AT STEP 8160000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8160000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 21466 LDB: ============== END OF LOAD BALANCING =============== 21466 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21466 LDB: ============= START OF LOAD BALANCING ============== 21466.3 LDB: Largest compute 5838 load 0.022977 is 19.2% of average load 0.119648 LDB: Average compute 0.001338 is 1.1% of average load 0.119648 LDB: TIME 21466.3 LOAD: AVG 0.119648 MAX 0.168922 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.453 MB LDB: TIME 21466.3 LOAD: AVG 0.119648 MAX 0.168922 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.547 MB LDB: TIME 21466.3 LOAD: AVG 0.119648 MAX 0.168922 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.547 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21466.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21466.3 PRESSURE: 8161000 -164.016 -59.8751 56.0631 -59.876 -48.7963 124.117 56.0633 124.116 -434.163 GPRESSURE: 8161000 -179.609 -78.0565 61.7145 -64.5214 18.4867 117.4 38.7566 51.6178 -395.457 PRESSAVG: 8161000 7.30265 8.12545 -6.25555 8.12539 33.3479 8.41337 -6.25554 8.41332 -17.5406 GPRESSAVG: 8161000 7.021 8.33941 -6.37535 8.30419 33.6878 8.43773 -6.27403 8.42829 -17.4112 TIMING: 8161000 CPU: 21464.7, 0.00360715/step Wall: 21464.7, 0.00360715/step, 1.84265 hours remaining, 208.386719 MB of memory in use. ENERGY: 8161000 593.8348 1764.2288 1682.7359 103.6196 -212001.6194 18000.5989 0.0000 0.0000 34399.2622 -155457.3392 298.3282 -189856.6014 -155366.6317 298.8392 -215.6586 -185.5264 561300.2967 7.7033 7.7659 PRESSURE: 8162000 61.3308 -195.576 -79.8064 -195.576 -239.436 -114.694 -79.8063 -114.693 -27.7185 GPRESSURE: 8162000 21.5588 -186.099 -139.937 -159.207 -154.67 -61.4204 -9.01619 -170.429 12.899 PRESSAVG: 8162000 26.2614 11.177 36.0939 11.177 -15.5619 3.80311 36.0938 3.80315 -8.52944 GPRESSAVG: 8162000 26.65 11.117 36.1943 11.1893 -15.642 3.57691 36.0941 3.68737 -8.87818 TIMING: 8162000 CPU: 21467.3, 0.00256814/step Wall: 21467.3, 0.00256814/step, 1.31118 hours remaining, 208.386719 MB of memory in use. ENERGY: 8162000 641.8827 1763.6387 1687.7623 105.1371 -213081.2088 18384.0371 0.0000 0.0000 34635.7017 -155863.0492 300.3788 -190498.7508 -155772.5804 298.5790 -68.6078 -40.0708 560718.8865 0.7234 0.7099 PRESSURE: 8163000 285.543 -65.1782 219.143 -65.1787 -65.6195 -16.0228 219.145 -16.0233 -7.34918 GPRESSURE: 8163000 272.422 -26.5431 240.268 7.74058 -52.4123 61.1333 232.894 -46.361 79.4188 PRESSAVG: 8163000 -16.8005 -49.3555 1.08752 -49.3555 15.9947 16.0822 1.08744 16.0822 -6.05376 GPRESSAVG: 8163000 -16.9799 -49.0967 0.802346 -49.5629 15.6543 15.8931 1.42803 16.243 -5.56 TIMING: 8163000 CPU: 21469.8, 0.00258198/step Wall: 21469.8, 0.00258198/step, 1.31753 hours remaining, 208.386719 MB of memory in use. ENERGY: 8163000 607.7325 1831.9830 1679.8860 95.7822 -212926.8225 18464.5134 0.0000 0.0000 34311.7304 -155935.1950 297.5691 -190246.9254 -155843.9226 297.7828 70.8581 99.8095 560651.1261 -2.2865 -2.2952 PRESSURE: 8164000 16.8886 -86.0326 42.8678 -86.0334 -99.2554 -61.5017 42.8686 -61.5012 -58.7855 GPRESSURE: 8164000 87.5036 -169.129 67.8029 -81.71 -78.4413 -80.8302 49.8915 -67.3007 -54.5059 PRESSAVG: 8164000 2.02835 4.7442 12.1898 4.74415 -8.40314 0.58147 12.1898 0.581455 7.40558 GPRESSAVG: 8164000 2.10116 4.44486 12.5524 4.89332 -8.41505 0.955849 11.7533 0.659446 7.2032 TIMING: 8164000 CPU: 21472.4, 0.00257594/step Wall: 21472.4, 0.00257594/step, 1.31373 hours remaining, 208.386719 MB of memory in use. ENERGY: 8164000 606.2262 1797.6960 1731.1309 93.0106 -212339.7563 18268.1573 0.0000 0.0000 34537.7134 -155305.8219 299.5290 -189843.5353 -155214.4206 298.4224 -47.0508 -15.1479 562062.2675 0.3436 0.2964 LDB: ============= START OF LOAD BALANCING ============== 21476.3 LDB: ============== END OF LOAD BALANCING =============== 21476.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21476.3 LDB: ============= START OF LOAD BALANCING ============== 21476.6 LDB: Largest compute 5838 load 0.022893 is 19.1% of average load 0.119650 LDB: Average compute 0.001334 is 1.1% of average load 0.119650 LDB: TIME 21476.6 LOAD: AVG 0.11965 MAX 0.168949 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.707 MB LDB: TIME 21476.6 LOAD: AVG 0.11965 MAX 0.168949 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.891 MB LDB: TIME 21476.6 LOAD: AVG 0.11965 MAX 0.168949 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.891 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21476.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21476.6 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8165000 WRITING COORDINATES TO RESTART FILE AT STEP 8165000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8165000 -243.339 1.25734 -24.9308 1.25876 -246.249 41.4479 -24.932 41.4492 -110.664 GPRESSURE: 8165000 -162.997 -105.302 18.453 74.7573 -213.027 14.8125 -113.173 39.7606 -113.347 PRESSAVG: 8165000 -5.55996 -5.07292 11.8858 -5.0729 25.3106 -23.105 11.8858 -23.105 -14.3958 GPRESSAVG: 8165000 -5.69277 -4.45584 11.5049 -5.18308 25.4017 -23.3105 11.9357 -22.9419 -14.5921 TIMING: 8165000 CPU: 21475.1, 0.00265903/step Wall: 21475.1, 0.00265903/step, 1.35537 hours remaining, 208.937500 MB of memory in use. ENERGY: 8165000 574.7102 1767.9665 1704.6877 87.6326 -212259.5174 18142.4377 0.0000 0.0000 34421.8630 -155560.2197 298.5242 -189982.0828 -155468.3345 298.6955 -200.0841 -163.1238 562064.1327 1.7850 1.7056 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8165000 WRITING VELOCITIES TO RESTART FILE AT STEP 8165000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8166000 -345.398 92.0669 13.0391 92.0657 6.51107 89.8019 13.039 89.8037 -181.879 GPRESSURE: 8166000 -296.229 106.709 -13.8126 89.4065 66.5086 1.14335 8.58584 72.4882 -191.244 PRESSAVG: 8166000 0.514938 11.7054 7.14381 11.7055 -4.8264 -6.19541 7.14378 -6.19544 8.46963 GPRESSAVG: 8166000 0.31553 10.853 7.54708 11.4077 -4.92202 -5.81959 7.01125 -6.5165 8.61553 TIMING: 8166000 CPU: 21477.7, 0.00258466/step Wall: 21477.7, 0.00258466/step, 1.31674 hours remaining, 208.937500 MB of memory in use. ENERGY: 8166000 634.1423 1810.1203 1700.3857 93.7867 -212242.6963 17971.3082 0.0000 0.0000 34383.7806 -155649.1725 298.1940 -190032.9531 -155560.0157 298.6765 -173.5887 -140.3214 561081.9810 1.3861 1.3363 PRESSURE: 8167000 95.2686 -26.8135 -21.845 -26.8126 199.395 136.763 -21.8443 136.763 -42.6149 GPRESSURE: 8167000 145.567 -63.8904 -176.103 -107.995 208.099 63.3734 65.4251 158.009 -6.43829 PRESSAVG: 8167000 -6.5973 24.2329 22.6466 24.2329 -2.75948 -16.5244 22.6466 -16.5244 2.66619 GPRESSAVG: 8167000 -6.59725 24.4803 22.5873 24.3086 -2.89159 -16.5933 22.6245 -16.5773 2.51061 TIMING: 8167000 CPU: 21480.2, 0.0025811/step Wall: 21480.2, 0.0025811/step, 1.31421 hours remaining, 208.937500 MB of memory in use. ENERGY: 8167000 604.3020 1769.6235 1694.9677 93.9215 -212655.3734 18407.7580 0.0000 0.0000 34485.3478 -155599.4529 299.0748 -190084.8007 -155512.3788 298.3260 84.0163 115.7426 560364.0015 -2.2302 -2.3261 PRESSURE: 8168000 259.505 38.4111 -24.7761 38.4121 227.437 -13.1449 -24.7758 -13.1431 -87.6489 GPRESSURE: 8168000 276.45 -25.2811 51.1488 115.228 297.028 14.1727 -67.815 -19.186 -78.1417 PRESSAVG: 8168000 6.8622 1.87301 -3.01365 1.87304 50.6838 -10.0689 -3.01363 -10.0689 -44.5494 GPRESSAVG: 8168000 6.89901 1.62201 -3.07223 2.18226 50.6546 -9.70585 -2.96816 -10.1333 -44.5031 TIMING: 8168000 CPU: 21482.8, 0.00257784/step Wall: 21482.8, 0.00257784/step, 1.31183 hours remaining, 208.937500 MB of memory in use. ENERGY: 8168000 545.4437 1788.2835 1700.7167 102.9367 -212086.8705 18320.1565 0.0000 0.0000 34355.5771 -155273.7562 297.9494 -189629.3333 -155177.1357 299.0813 133.0975 165.1120 561922.4612 4.3322 4.3502 LDB: ============= START OF LOAD BALANCING ============== 21486.8 LDB: ============== END OF LOAD BALANCING =============== 21486.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21486.8 LDB: ============= START OF LOAD BALANCING ============== 21487 LDB: Largest compute 5838 load 0.024275 is 20.3% of average load 0.119575 LDB: Average compute 0.001338 is 1.1% of average load 0.119575 LDB: TIME 21487 LOAD: AVG 0.119575 MAX 0.170812 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.902 MB LDB: TIME 21487 LOAD: AVG 0.119575 MAX 0.170812 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.105 MB LDB: TIME 21487 LOAD: AVG 0.119575 MAX 0.170812 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.105 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21487 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21487 PRESSURE: 8169000 -137.368 44.5721 33.5075 44.5727 -187.129 87.1955 33.508 87.1945 202.904 GPRESSURE: 8169000 -122.449 -66.4998 116.401 128.236 -188.404 8.23083 -26.3172 160.605 295.972 PRESSAVG: 8169000 -19.3246 37.7211 -13.0991 37.7211 34.1817 6.00211 -13.0991 6.00209 -8.18321 GPRESSAVG: 8169000 -19.2478 37.2936 -12.738 37.9592 34.282 6.33372 -12.9799 6.19374 -8.33604 TIMING: 8169000 CPU: 21485.4, 0.00259692/step Wall: 21485.4, 0.00259692/step, 1.32082 hours remaining, 209.382812 MB of memory in use. ENERGY: 8169000 586.7252 1790.6571 1711.3406 98.5574 -212274.3091 18019.2447 0.0000 0.0000 34427.8765 -155639.9076 298.5764 -190067.7841 -155545.6160 299.1868 -40.5310 -4.9604 559306.7807 2.2247 2.2327 PRESSURE: 8170000 37.3838 -124.369 -60.6593 -124.37 -118.004 -82.0763 -60.6606 -82.0752 190.65 GPRESSURE: 8170000 51.6318 -114.877 -71.7544 -178.906 -22.9859 -42.0378 22.0418 -62.6829 186.367 PRESSAVG: 8170000 -0.580447 -8.43037 -13.7181 -8.4304 -9.80219 22.9398 -13.7182 22.9398 0.513469 GPRESSAVG: 8170000 -0.473243 -8.12686 -14.0172 -8.38996 -9.73823 22.415 -13.5952 22.6274 0.689397 TIMING: 8170000 CPU: 21488, 0.00257851/step Wall: 21488, 0.00257851/step, 1.31074 hours remaining, 209.382812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8170000 563.7961 1788.6806 1742.5533 101.2593 -212436.5307 18189.6311 0.0000 0.0000 34437.0546 -155613.5558 298.6560 -190050.6104 -155517.8306 298.0876 36.6766 71.6710 560774.0144 -3.2897 -3.1740 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8170000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8170000 WRITING COORDINATES TO RESTART FILE AT STEP 8170000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8170000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8171000 311.344 21.4629 34.1649 21.4627 238.754 182.69 34.1655 182.69 263.468 GPRESSURE: 8171000 330.775 -25.1241 -16.9675 107.898 318.706 224.863 -19.2027 106.641 260.146 PRESSAVG: 8171000 -8.21097 20.4359 -5.07858 20.4359 1.63082 3.08451 -5.07856 3.08447 8.68164 GPRESSAVG: 8171000 -8.41168 20.3752 -4.7137 19.8165 1.69398 2.96476 -5.2256 3.2349 8.57667 TIMING: 8171000 CPU: 21490.6, 0.00259776/step Wall: 21490.6, 0.00259776/step, 1.3198 hours remaining, 209.382812 MB of memory in use. ENERGY: 8171000 593.2683 1780.4754 1703.9885 102.3703 -213075.4551 18772.3498 0.0000 0.0000 34406.0262 -155716.9767 298.3869 -190123.0028 -155627.2699 298.6253 271.1886 303.2092 561111.5550 0.7005 0.6197 PRESSURE: 8172000 313.062 16.2665 -92.2343 16.266 223.187 65.0447 -92.2335 65.0449 88.4733 GPRESSURE: 8172000 364.748 144.06 -59.8201 -15.0882 235.417 91.7706 -135.604 62.7558 117.92 PRESSAVG: 8172000 -27.0547 15.0415 -22.5555 15.0415 16.4954 21.8869 -22.5555 21.8869 27.6571 GPRESSAVG: 8172000 -27.3477 15.43 -23.0513 15.0789 16.2717 22.132 -22.2186 22.2868 27.7426 TIMING: 8172000 CPU: 21493.2, 0.00257982/step Wall: 21493.2, 0.00257982/step, 1.30998 hours remaining, 209.382812 MB of memory in use. ENERGY: 8172000 621.8819 1813.8586 1698.1049 95.0311 -212577.3643 18503.9998 0.0000 0.0000 34385.1251 -155459.3631 298.2056 -189844.4881 -155369.9713 298.8046 208.2407 239.3614 559066.5508 5.6993 5.5555 LDB: ============= START OF LOAD BALANCING ============== 21497.1 LDB: ============== END OF LOAD BALANCING =============== 21497.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21497.1 LDB: ============= START OF LOAD BALANCING ============== 21497.4 LDB: Largest compute 5838 load 0.022429 is 18.8% of average load 0.119546 LDB: Average compute 0.001333 is 1.1% of average load 0.119546 LDB: TIME 21497.4 LOAD: AVG 0.119546 MAX 0.171092 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.582 MB LDB: TIME 21497.4 LOAD: AVG 0.119546 MAX 0.171092 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.582 MB LDB: TIME 21497.4 LOAD: AVG 0.119546 MAX 0.171092 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.582 MB LDB: ============== END OF LOAD BALANCING =============== 21497.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21497.4 PRESSURE: 8173000 75.2303 4.68156 25.8859 4.68209 -201.013 59.2276 25.8852 59.2273 -49.8401 GPRESSURE: 8173000 118.583 -24.3803 95.0955 -22.435 -187.167 24.6362 -67.0317 49.564 -15.2922 PRESSAVG: 8173000 10.0754 21.8039 10.7218 21.8038 -4.37423 -5.39079 10.7218 -5.39071 1.8773 GPRESSAVG: 8173000 10.079 21.512 10.7069 21.6682 -4.29429 -5.3509 10.0781 -5.63907 1.42565 TIMING: 8173000 CPU: 21495.8, 0.00258995/step Wall: 21495.8, 0.00258995/step, 1.3144 hours remaining, 208.031250 MB of memory in use. ENERGY: 8173000 589.3775 1805.7264 1704.3120 99.2196 -212065.1353 18001.9853 0.0000 0.0000 34479.1724 -155385.3422 299.0213 -189864.5145 -155294.2898 299.3756 -58.5409 -27.9586 561548.2405 2.5262 2.4034 PRESSURE: 8174000 -163.006 76.4415 155.918 76.441 -121.042 -66.4837 155.918 -66.4844 210.468 GPRESSURE: 8174000 -106.995 -44.8792 175.22 101.625 -61.8252 -51.3899 76.8348 32.0754 191.822 PRESSAVG: 8174000 15.5838 -16.3935 -20.962 -16.3935 -2.30535 7.42001 -20.962 7.42005 -8.58837 GPRESSAVG: 8174000 15.5139 -16.2434 -20.8979 -16.5821 -2.0975 7.45556 -21.2716 6.84038 -8.50571 TIMING: 8174000 CPU: 21498.3, 0.00258584/step Wall: 21498.3, 0.00258584/step, 1.3116 hours remaining, 208.234375 MB of memory in use. ENERGY: 8174000 611.5845 1771.1098 1763.1860 121.4682 -212967.6471 18504.9953 0.0000 0.0000 34574.5699 -155620.7335 299.8486 -190195.3034 -155528.2250 298.5255 -24.5268 7.6674 561654.3324 1.5634 1.6369 PRESSURE: 8175000 -53.9502 201.976 -123.198 201.977 4.08148 -28.5811 -123.197 -28.5802 -219.101 GPRESSURE: 8175000 -29.0296 176.619 -90.152 191.488 24.506 -103.339 -125.65 2.14682 -168.134 PRESSAVG: 8175000 -2.78871 -12.1936 -1.86156 -12.1936 29.0786 -6.93922 -1.86155 -6.93923 -7.57568 GPRESSAVG: 8175000 -2.45057 -12.2352 -2.13319 -12.2616 28.8951 -6.93261 -1.33785 -6.48579 -7.56885 TIMING: 8175000 CPU: 21500.9, 0.00258019/step Wall: 21500.9, 0.00258019/step, 1.30801 hours remaining, 208.437500 MB of memory in use. ENERGY: 8175000 614.2676 1783.7239 1723.6146 95.3604 -212482.1365 18219.7019 0.0000 0.0000 34479.7194 -155565.7487 299.0260 -190045.4680 -155476.2223 298.5434 -89.6564 -57.5525 561609.6147 6.2381 6.2919 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8175000 WRITING VELOCITIES TO RESTART FILE AT STEP 8175000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8175000 WRITING COORDINATES TO RESTART FILE AT STEP 8175000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8176000 -179.028 127.994 -244.29 127.994 159.452 184.76 -244.29 184.763 28.2317 GPRESSURE: 8176000 -150.689 165.416 -243.94 79.9029 194.511 168.998 -253.219 191.671 63.7451 PRESSAVG: 8176000 15.7796 18.8421 -29.3668 18.8421 -29.1083 -8.86895 -29.3668 -8.86898 -6.15552 GPRESSAVG: 8176000 15.5021 18.6099 -29.3385 18.6462 -29.003 -8.56033 -29.2172 -9.46018 -5.95856 TIMING: 8176000 CPU: 21503.7, 0.00278985/step Wall: 21503.7, 0.00278985/step, 1.41352 hours remaining, 208.437500 MB of memory in use. ENERGY: 8176000 595.5233 1755.4741 1738.1317 93.9216 -212218.9925 18209.9325 0.0000 0.0000 34216.9772 -155609.0321 296.7474 -189826.0093 -155519.1546 298.4967 2.8853 35.8557 562906.3843 -6.4948 -6.4865 LDB: ============= START OF LOAD BALANCING ============== 21507.6 LDB: ============== END OF LOAD BALANCING =============== 21507.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21507.6 LDB: ============= START OF LOAD BALANCING ============== 21507.9 LDB: Largest compute 5838 load 0.023410 is 19.6% of average load 0.119676 LDB: Average compute 0.001338 is 1.1% of average load 0.119676 LDB: TIME 21507.9 LOAD: AVG 0.119676 MAX 0.1688 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.316 MB LDB: TIME 21507.9 LOAD: AVG 0.119676 MAX 0.1688 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.391 MB LDB: TIME 21507.9 LOAD: AVG 0.119676 MAX 0.1688 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.391 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21507.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21507.9 PRESSURE: 8177000 116.223 -15.7433 26.2914 -15.7445 91.5677 -95.8618 26.2917 -95.86 65.8688 GPRESSURE: 8177000 113.593 4.40545 -72.5996 23.4808 135.347 -69.816 -14.6646 -102.311 118.3 PRESSAVG: 8177000 -20.2186 2.50805 18.998 2.50801 33.898 -2.40548 18.998 -2.40546 -28.6954 GPRESSAVG: 8177000 -19.9713 2.66936 19.0487 2.49593 33.9289 -2.39956 18.8112 -2.0382 -29.1002 TIMING: 8177000 CPU: 21506.3, 0.00258767/step Wall: 21506.3, 0.00258767/step, 1.31037 hours remaining, 207.851562 MB of memory in use. ENERGY: 8177000 611.9310 1772.4443 1730.6432 118.0639 -213097.8000 18629.2739 0.0000 0.0000 34697.9483 -155537.4954 300.9186 -190235.4437 -155448.4097 298.5187 91.2197 122.4133 562466.8574 -5.0053 -5.0475 PRESSURE: 8178000 -239.185 186.022 -33.7532 186.022 -309.679 93.2972 -33.7539 93.2954 -267.469 GPRESSURE: 8178000 -254.047 226.053 -103.945 104.019 -193.4 57.8504 22.5136 77.2303 -259.201 PRESSAVG: 8178000 -12.6732 5.32658 -0.459795 5.32662 3.13002 6.54743 -0.459819 6.54744 5.35492 GPRESSAVG: 8178000 -12.5494 5.4583 -0.301265 5.02561 3.05386 6.52971 -0.124775 6.95065 5.53308 TIMING: 8178000 CPU: 21508.9, 0.00257923/step Wall: 21508.9, 0.00257923/step, 1.30538 hours remaining, 207.921875 MB of memory in use. ENERGY: 8178000 608.7410 1817.9095 1689.1824 104.7607 -211711.6806 17769.9553 0.0000 0.0000 34243.5434 -155477.5883 296.9778 -189721.1318 -155380.3218 298.7258 -272.1108 -235.5489 563276.0817 -1.3961 -1.3208 PRESSURE: 8179000 5.62833 -12.7235 -31.6978 -12.7227 173.789 -55.9899 -31.6982 -55.9921 109.335 GPRESSURE: 8179000 -1.28129 -16.7658 -23.5575 -57.6039 227.978 -119.159 -6.43475 -82.3763 157.262 PRESSAVG: 8179000 -0.613026 -17.2689 -15.5539 -17.2689 6.99805 21.5097 -15.5539 21.5097 2.31711 GPRESSAVG: 8179000 -0.586964 -17.6191 -15.8363 -16.7253 7.14236 21.2978 -15.4715 21.176 2.16566 TIMING: 8179000 CPU: 21511.5, 0.00258508/step Wall: 21511.5, 0.00258508/step, 1.30762 hours remaining, 207.921875 MB of memory in use. ENERGY: 8179000 630.8124 1801.0776 1733.9318 109.6757 -212757.4590 18469.2497 0.0000 0.0000 34497.5928 -155515.1189 299.1810 -190012.7117 -155430.1769 298.9258 96.2509 127.9863 561184.9911 2.9007 2.9070 PRESSURE: 8180000 90.6913 82.0513 -63.7476 82.0505 -4.67507 -63.2458 -63.7486 -63.2465 78.6179 GPRESSURE: 8180000 111.886 -47.8166 -57.8031 82.9557 43.1347 -78.1579 -52.4589 -72.6756 116.574 PRESSAVG: 8180000 16.5058 -0.103771 -16.4586 -0.103791 -1.76087 -12.4594 -16.4586 -12.4594 -1.88126 GPRESSAVG: 8180000 16.3789 -0.0666952 -16.0663 -0.038701 -2.15228 -12.2631 -16.8522 -12.3861 -1.44615 TIMING: 8180000 CPU: 21514.1, 0.00258264/step Wall: 21514.1, 0.00258264/step, 1.30567 hours remaining, 207.921875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8180000 598.3252 1769.8164 1723.1125 114.3048 -212389.3261 18183.9407 0.0000 0.0000 34588.9480 -155410.8785 299.9733 -189999.8265 -155318.7375 298.5908 54.8780 90.5314 560440.1889 4.2879 4.2602 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8180000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8180000 WRITING COORDINATES TO RESTART FILE AT STEP 8180000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8180000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 21518.1 LDB: ============== END OF LOAD BALANCING =============== 21518.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21518.1 LDB: ============= START OF LOAD BALANCING ============== 21518.3 LDB: Largest compute 5785 load 0.022117 is 18.5% of average load 0.119671 LDB: Average compute 0.001331 is 1.1% of average load 0.119671 LDB: TIME 21518.4 LOAD: AVG 0.119671 MAX 0.168129 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.898 MB LDB: TIME 21518.4 LOAD: AVG 0.119671 MAX 0.168129 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.969 MB LDB: TIME 21518.4 LOAD: AVG 0.119671 MAX 0.168129 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.969 MB LDB: ============== END OF LOAD BALANCING =============== 21518.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21518.4 PRESSURE: 8181000 -226.969 -125.665 -44.2428 -125.666 -55.4597 67.1734 -44.2423 67.1742 -276.106 GPRESSURE: 8181000 -275.993 -165.683 -8.41321 -125.989 33.3519 45.0578 -116.391 72.6072 -211.382 PRESSAVG: 8181000 7.78246 7.41939 3.63645 7.41935 27.323 6.41477 3.63648 6.41474 -26.4757 GPRESSAVG: 8181000 7.57214 7.68645 3.77228 7.34718 27.5449 6.55805 3.71334 6.2627 -26.5472 TIMING: 8181000 CPU: 21516.8, 0.00270264/step Wall: 21516.8, 0.00270264/step, 1.36558 hours remaining, 206.843750 MB of memory in use. ENERGY: 8181000 608.1535 1751.9463 1709.6023 106.2692 -212447.3700 18157.7455 0.0000 0.0000 34649.9890 -155463.6643 300.5027 -190113.6533 -155362.4979 299.1514 -186.1783 -151.3410 561929.0498 2.8766 2.8566 PRESSURE: 8182000 43.0484 -97.1292 208.171 -97.1287 -192.708 246.221 208.171 246.22 -167.333 GPRESSURE: 8182000 65.286 -59.112 224.928 -127.593 -132.25 239.692 234.274 206.58 -139.612 PRESSAVG: 8182000 8.64035 22.6186 6.50264 22.6186 -26.2711 40.3432 6.50264 40.3432 14.824 GPRESSAVG: 8182000 8.83506 22.8746 6.20903 22.3475 -26.5025 40.3279 6.82647 40.7535 14.8805 TIMING: 8182000 CPU: 21519.3, 0.00258117/step Wall: 21519.3, 0.00258117/step, 1.30349 hours remaining, 207.066406 MB of memory in use. ENERGY: 8182000 611.5443 1766.9534 1718.8214 101.1508 -212209.8734 18229.4228 0.0000 0.0000 34389.3780 -155392.6027 298.2425 -189781.9807 -155305.6761 299.6946 -105.6639 -68.8585 561780.9737 -0.9356 -0.9290 PRESSURE: 8183000 89.5249 -69.1277 -136.136 -69.1274 211.992 -165.603 -136.135 -165.603 31.3553 GPRESSURE: 8183000 150.749 -63.0701 -142.011 -148.3 238.334 -149.641 -114.717 -147.077 49.5549 PRESSAVG: 8183000 13.2983 -9.3962 11.9203 -9.39624 5.44052 -12.9358 11.9202 -12.9358 -2.58324 GPRESSAVG: 8183000 13.3979 -9.37677 11.9378 -9.31424 5.38569 -12.8 11.676 -12.941 -2.44518 TIMING: 8183000 CPU: 21521.9, 0.00260055/step Wall: 21521.9, 0.00260055/step, 1.31255 hours remaining, 207.066406 MB of memory in use. ENERGY: 8183000 610.3634 1766.6211 1740.8516 100.0377 -212490.2409 18602.9443 0.0000 0.0000 34270.7233 -155398.6995 297.2135 -189669.4228 -155309.8339 298.7310 110.9573 146.2128 562593.7511 5.3852 5.4462 PRESSURE: 8184000 7.33332 -53.3876 -54.9457 -53.3878 109.917 1.24876 -54.9437 1.24834 29.9367 GPRESSURE: 8184000 75.57 -19.6514 -124.956 13.2202 121.809 59.2227 -35.3508 39.9186 31.4201 PRESSAVG: 8184000 12.8335 -37.9208 -14.3113 -37.9208 -14.4173 14.326 -14.3113 14.326 3.58074 GPRESSAVG: 8184000 12.9803 -38.1222 -13.9699 -37.5203 -14.205 14.24 -14.5531 14.2953 3.41348 TIMING: 8184000 CPU: 21524.5, 0.00259617/step Wall: 21524.5, 0.00259617/step, 1.30962 hours remaining, 207.066406 MB of memory in use. ENERGY: 8184000 622.8062 1790.3856 1714.0056 114.1714 -212552.1873 18426.6880 0.0000 0.0000 34541.0389 -155343.0916 299.5578 -189884.1305 -155252.2631 299.3368 49.0625 76.2665 561293.7694 0.6657 0.7296 LDB: ============= START OF LOAD BALANCING ============== 21528.5 LDB: ============== END OF LOAD BALANCING =============== 21528.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21528.5 LDB: ============= START OF LOAD BALANCING ============== 21528.7 LDB: Largest compute 5838 load 0.021573 is 18.0% of average load 0.119603 LDB: Average compute 0.001332 is 1.1% of average load 0.119603 LDB: TIME 21528.7 LOAD: AVG 0.119603 MAX 0.16917 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.109 MB LDB: TIME 21528.7 LOAD: AVG 0.119603 MAX 0.16917 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.172 MB LDB: TIME 21528.7 LOAD: AVG 0.119603 MAX 0.16917 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.172 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21528.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21528.7 PRESSURE: 8185000 -114.467 -15.7177 -42.7432 -15.7182 214.078 -105.913 -42.7441 -105.912 -110.97 GPRESSURE: 8185000 -79.0789 -42.6958 -106.506 -45.4944 262.544 -74.225 -45.0073 -132.931 -102.656 PRESSAVG: 8185000 -25.3349 -0.781388 0.805614 -0.781366 2.08112 -26.0648 0.805608 -26.0648 20.3025 GPRESSAVG: 8185000 -25.6983 -0.571559 0.759948 -0.700907 2.21426 -25.651 1.01957 -26.339 20.6372 TIMING: 8185000 CPU: 21527.1, 0.00259215/step Wall: 21527.1, 0.00259215/step, 1.30688 hours remaining, 208.566406 MB of memory in use. ENERGY: 8185000 645.5048 1755.6647 1737.7653 112.1476 -212518.2925 18258.5964 0.0000 0.0000 34557.1473 -155451.4664 299.6975 -190008.6137 -155361.3693 299.1765 -3.7862 26.9363 560436.0321 -0.9838 -0.9489 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8185000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8185000 WRITING COORDINATES TO RESTART FILE AT STEP 8185000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8185000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8186000 -103.621 -4.15336 12.8779 -4.15328 -251.509 39.1801 12.8786 39.1808 -8.28248 GPRESSURE: 8186000 -91.292 58.6752 80.1789 -38.3246 -227.088 0.291827 2.79512 143.247 49.8988 PRESSAVG: 8186000 -22.4587 4.8085 -24.0318 4.80849 13.5735 15.3317 -24.0319 15.3317 31.0919 GPRESSAVG: 8186000 -22.3558 5.05838 -24.6501 4.62195 13.5893 15.2383 -23.3184 15.563 30.8846 TIMING: 8186000 CPU: 21529.7, 0.00261633/step Wall: 21529.7, 0.00261633/step, 1.31834 hours remaining, 208.769531 MB of memory in use. ENERGY: 8186000 595.5497 1834.4429 1716.8049 107.6644 -212236.0832 18157.9239 0.0000 0.0000 34474.6557 -155349.0417 298.9821 -189823.6974 -155258.2021 298.7855 -121.1377 -89.4937 563848.7559 7.4022 7.3727 PRESSURE: 8187000 30.7931 -77.2669 6.45111 -77.2656 -108.891 -64.4946 6.45122 -64.4942 -184.396 GPRESSURE: 8187000 22.4128 -177.392 -29.0911 -41.2934 -1.62223 -103.847 41.2784 -115.408 -180.687 PRESSAVG: 8187000 -22.0239 7.77874 13.6404 7.77877 28.6305 23.9397 13.6404 23.9397 -8.30132 GPRESSAVG: 8187000 -22.1281 7.68441 14.1003 8.08129 28.7915 23.7326 13.1994 23.9346 -8.2771 TIMING: 8187000 CPU: 21532.3, 0.00260211/step Wall: 21532.3, 0.00260211/step, 1.31045 hours remaining, 208.769531 MB of memory in use. ENERGY: 8187000 621.2916 1814.4131 1714.9574 108.1634 -212113.0536 18109.0600 0.0000 0.0000 34322.4662 -155422.7019 297.6622 -189745.1681 -155329.5469 299.0098 -87.4980 -53.2987 562163.2175 -0.5649 -0.5379 PRESSURE: 8188000 202.583 120.422 40.3612 120.422 154.31 -24.2198 40.3612 -24.2186 92.6349 GPRESSURE: 8188000 224.294 64.2874 62.9478 148.402 196.372 0.376791 17.3111 -77.7076 123.076 PRESSAVG: 8188000 4.66478 -12.8504 11.4324 -12.8504 15.1008 -6.9627 11.4324 -6.96267 -16.2157 GPRESSAVG: 8188000 4.82501 -12.9673 11.2163 -12.7376 14.6593 -6.70714 11.4 -6.91201 -15.9238 TIMING: 8188000 CPU: 21534.9, 0.00259881/step Wall: 21534.9, 0.00259881/step, 1.30807 hours remaining, 208.769531 MB of memory in use. ENERGY: 8188000 613.2332 1778.2084 1720.6750 103.7684 -212439.9933 18482.4009 0.0000 0.0000 34555.5616 -155186.1458 299.6838 -189741.7075 -155096.1572 299.0473 149.8427 181.2474 561460.5107 1.1833 1.1868 LDB: ============= START OF LOAD BALANCING ============== 21538.9 LDB: ============== END OF LOAD BALANCING =============== 21538.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21538.9 LDB: ============= START OF LOAD BALANCING ============== 21539.1 LDB: Largest compute 5795 load 0.021690 is 18.1% of average load 0.119624 LDB: Average compute 0.001333 is 1.1% of average load 0.119624 LDB: TIME 21539.1 LOAD: AVG 0.119624 MAX 0.168955 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.609 MB LDB: TIME 21539.1 LOAD: AVG 0.119624 MAX 0.168955 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.609 MB LDB: TIME 21539.1 LOAD: AVG 0.119624 MAX 0.168955 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.609 MB LDB: ============== END OF LOAD BALANCING =============== 21539.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21539.1 PRESSURE: 8189000 44.2211 88.688 26.049 88.6888 -27.3552 52.9 26.0489 52.8996 222.389 GPRESSURE: 8189000 126.707 128.573 -18.46 11.6601 10.1975 137.151 38.2312 54.0823 203.873 PRESSAVG: 8189000 14.4896 32.0801 10.8646 32.0801 -12.7137 12.1932 10.8646 12.1932 -11.334 GPRESSAVG: 8189000 14.3724 32.0558 11.1353 31.7404 -12.4804 11.9448 10.6513 11.9241 -11.5164 TIMING: 8189000 CPU: 21537.5, 0.00260734/step Wall: 21537.5, 0.00260734/step, 1.31164 hours remaining, 207.082031 MB of memory in use. ENERGY: 8189000 594.5972 1788.3144 1692.2086 104.0296 -212478.5163 18464.5101 0.0000 0.0000 34571.4036 -155263.4528 299.8211 -189834.8563 -155172.4823 300.0804 79.7515 113.5927 562320.6256 -3.1860 -3.2081 PRESSURE: 8190000 3.45111 -132.469 80.473 -132.468 -48.2558 86.9717 80.4733 86.9703 -384.105 GPRESSURE: 8190000 56.2684 -59.5461 33.8593 -105.125 -57.206 38.5977 132.465 82.6022 -330.53 PRESSAVG: 8190000 -3.84645 18.5171 15.7916 18.5171 -15.0571 3.08362 15.7916 3.08361 25.6658 GPRESSAVG: 8190000 -3.88315 18.8191 15.525 18.8395 -14.9704 3.04569 15.8851 3.22879 25.6127 TIMING: 8190000 CPU: 21540.1, 0.0025942/step Wall: 21540.1, 0.0025942/step, 1.3043 hours remaining, 207.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8190000 607.2861 1773.6509 1726.4179 104.2492 -212105.6333 18028.7994 0.0000 0.0000 34332.5434 -155532.6864 297.7496 -189865.2298 -155435.2788 298.8590 -142.9700 -110.4891 562802.3443 2.2541 2.2530 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8190000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8190000 WRITING COORDINATES TO RESTART FILE AT STEP 8190000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8190000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8191000 182.523 -67.5827 -72.0256 -67.5832 -197.446 -13.4871 -72.0254 -13.4863 93.8824 GPRESSURE: 8191000 251.981 -47.1848 -188.768 -48.6822 -193.639 0.549538 -37.9972 -55.0347 111.148 PRESSAVG: 8191000 35.8529 -18.206 -1.29643 -18.206 -29.8423 -4.39438 -1.29641 -4.39434 -8.98495 GPRESSAVG: 8191000 35.6398 -18.0501 -1.07459 -18.6125 -29.6122 -4.33546 -1.36756 -4.69661 -9.19122 TIMING: 8191000 CPU: 21542.8, 0.00262/step Wall: 21542.8, 0.00262/step, 1.31655 hours remaining, 207.558594 MB of memory in use. ENERGY: 8191000 635.3727 1769.5576 1710.9112 112.4781 -212597.8676 18478.1658 0.0000 0.0000 34119.5435 -155771.8388 295.9024 -189891.3823 -155670.3242 298.7774 26.3201 56.4965 561845.2770 -0.9915 -1.0546 PRESSURE: 8192000 -150.418 83.8193 44.9743 83.8196 -145.002 -106.039 44.9741 -106.039 -164.564 GPRESSURE: 8192000 -95.6847 117.091 -37.7058 50.7585 -99.2556 -73.7147 142.774 -141.477 -169.87 PRESSAVG: 8192000 -38.2979 -16.2578 -29.4238 -16.2578 6.9192 16.1829 -29.4238 16.1829 14.6286 GPRESSAVG: 8192000 -38.1879 -16.4844 -29.2649 -15.8896 6.96097 15.8506 -29.3103 16.8189 14.4936 TIMING: 8192000 CPU: 21545.4, 0.002603/step Wall: 21545.4, 0.002603/step, 1.30728 hours remaining, 207.558594 MB of memory in use. ENERGY: 8192000 621.0448 1801.6292 1701.6830 99.8756 -211866.8019 17874.3841 0.0000 0.0000 34471.4547 -155296.7304 298.9543 -189768.1851 -155203.8507 298.8010 -153.3279 -121.6035 562646.1521 -5.5834 -5.5778 LDB: ============= START OF LOAD BALANCING ============== 21549.3 LDB: ============== END OF LOAD BALANCING =============== 21549.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21549.3 LDB: ============= START OF LOAD BALANCING ============== 21549.6 LDB: Largest compute 5785 load 0.021895 is 18.3% of average load 0.119631 LDB: Average compute 0.001340 is 1.1% of average load 0.119631 LDB: TIME 21549.6 LOAD: AVG 0.119631 MAX 0.170052 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.918 MB LDB: TIME 21549.6 LOAD: AVG 0.119631 MAX 0.170052 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.121 MB LDB: TIME 21549.6 LOAD: AVG 0.119631 MAX 0.170052 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.121 MB LDB: ============== END OF LOAD BALANCING =============== 21549.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21549.6 PRESSURE: 8193000 -119.235 42.892 -68.9986 42.8904 85.5633 0.0863598 -68.9972 0.0836045 -114.209 GPRESSURE: 8193000 -92.6189 91.2665 -145.799 64.0851 181.024 28.6715 -2.38492 -13.4543 -134.082 PRESSAVG: 8193000 19.0501 -10.5704 -6.23094 -10.5704 -20.5363 5.34611 -6.23097 5.34614 -9.69993 GPRESSAVG: 8193000 18.9789 -10.4768 -6.58583 -10.5884 -20.7607 5.57539 -6.49353 5.28458 -9.08399 TIMING: 8193000 CPU: 21548, 0.00262222/step Wall: 21548, 0.00262222/step, 1.31621 hours remaining, 208.257812 MB of memory in use. ENERGY: 8193000 585.4709 1788.3569 1708.7181 102.8992 -212614.1932 18223.2855 0.0000 0.0000 34659.0084 -155546.4542 300.5809 -190205.4626 -155449.1436 298.8014 -49.2938 -15.2256 560879.2521 -3.7287 -3.6219 PRESSURE: 8194000 -47.4246 8.0609 -79.4378 8.06153 112.089 27.8002 -79.4386 27.8006 -135.75 GPRESSURE: 8194000 -18.2215 -11.2616 -64.722 -15.5724 154.861 74.1472 17.2731 -18.3548 -118.672 PRESSAVG: 8194000 -15.2319 -1.80384 -33.4487 -1.80379 -8.41389 -0.551763 -33.4487 -0.551741 16.5829 GPRESSAVG: 8194000 -15.0515 -1.44669 -33.1448 -2.02305 -7.89188 -0.64602 -33.2302 -0.510018 15.8772 TIMING: 8194000 CPU: 21550.6, 0.00260599/step Wall: 21550.6, 0.00260599/step, 1.30734 hours remaining, 208.308594 MB of memory in use. ENERGY: 8194000 620.0640 1797.7070 1702.9231 100.0073 -212526.3974 18302.1243 0.0000 0.0000 34431.7027 -155571.8689 298.6096 -190003.5716 -155481.2140 298.4655 -23.6954 5.9891 562301.1507 -2.3543 -2.3554 PRESSURE: 8195000 212.437 -109.939 82.6391 -109.939 34.0251 18.2136 82.6393 18.2143 -98.4915 GPRESSURE: 8195000 277.96 -101.471 45.4428 -109.466 66.018 -35.7431 85.2829 65.7786 -97.2528 PRESSAVG: 8195000 47.3838 44.162 -7.6116 44.162 -15.5462 -20.3091 -7.61159 -20.3091 -27.8015 GPRESSAVG: 8195000 47.364 44.1124 -8.13592 43.8673 -15.6047 -19.7862 -7.58186 -20.5573 -27.4272 TIMING: 8195000 CPU: 21553.2, 0.00259817/step Wall: 21553.2, 0.00259817/step, 1.30269 hours remaining, 208.308594 MB of memory in use. ENERGY: 8195000 600.3528 1841.5345 1696.1875 102.8365 -212402.6584 18328.0552 0.0000 0.0000 34706.4863 -155127.2056 300.9926 -189833.6919 -155030.9691 299.4689 49.3234 82.2419 561420.0679 1.3454 1.4440 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8195000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8195000 WRITING COORDINATES TO RESTART FILE AT STEP 8195000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8195000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8196000 127.144 -33.2801 -261.082 -33.2792 -173.645 -63.7613 -261.082 -63.7616 44.9697 GPRESSURE: 8196000 169.825 -18.4262 -233.185 11.0067 -161.773 -172.517 -300.707 -24.7887 75.0898 PRESSAVG: 8196000 -12.9547 25.4196 2.8367 25.4196 31.6902 -8.12274 2.83669 -8.12276 -14.3471 GPRESSAVG: 8196000 -12.9994 25.7479 3.14165 25.5376 31.2098 -8.50411 2.27039 -7.86048 -13.9723 TIMING: 8196000 CPU: 21555.9, 0.00268499/step Wall: 21555.9, 0.00268499/step, 1.34548 hours remaining, 208.433594 MB of memory in use. ENERGY: 8196000 584.9348 1758.4827 1720.7545 87.5652 -211872.5474 18105.3441 0.0000 0.0000 34135.6590 -155479.8071 296.0421 -189615.4661 -155383.4348 299.3928 -0.5102 27.7139 563154.1782 1.4628 1.4127 LDB: ============= START OF LOAD BALANCING ============== 21559.8 LDB: ============== END OF LOAD BALANCING =============== 21559.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21559.8 LDB: ============= START OF LOAD BALANCING ============== 21560.1 LDB: Largest compute 5795 load 0.022689 is 19.0% of average load 0.119610 LDB: Average compute 0.001334 is 1.1% of average load 0.119610 LDB: TIME 21560.1 LOAD: AVG 0.11961 MAX 0.168724 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.422 MB LDB: TIME 21560.1 LOAD: AVG 0.11961 MAX 0.168724 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.422 MB LDB: TIME 21560.1 LOAD: AVG 0.11961 MAX 0.168724 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.422 MB LDB: ============== END OF LOAD BALANCING =============== 21560.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21560.1 PRESSURE: 8197000 -73.0832 105.884 116.956 105.885 -134.953 -101.944 116.956 -101.944 -142.612 GPRESSURE: 8197000 -67.7805 93.4633 119.647 102.437 -64.4802 -77.0102 149.6 -54.8123 -122.572 PRESSAVG: 8197000 -13.8422 -9.02365 -29.2097 -9.02362 -5.92265 -15.4149 -29.2097 -15.4148 10.6567 GPRESSAVG: 8197000 -13.8527 -9.62961 -28.8929 -8.73034 -5.64776 -15.2051 -29.2321 -15.8974 10.5527 TIMING: 8197000 CPU: 21558.5, 0.00260861/step Wall: 21558.5, 0.00260861/step, 1.30648 hours remaining, 207.617188 MB of memory in use. ENERGY: 8197000 562.4434 1802.7555 1709.0720 93.1394 -212341.7653 18118.7488 0.0000 0.0000 34385.2774 -155670.3287 298.2070 -190055.6061 -155577.3900 299.3498 -116.8829 -84.9443 561616.4048 -3.0360 -2.9826 PRESSURE: 8198000 -80.9991 249.53 -109.453 249.529 -94.9223 74.878 -109.452 74.8778 31.9171 GPRESSURE: 8198000 0.326392 250.691 -25.7921 284.948 -23.5677 97.4167 -235.626 -20.6795 -17.775 PRESSAVG: 8198000 -6.48095 18.3894 3.81822 18.3894 -11.4489 3.48317 3.81822 3.4832 17.1313 GPRESSAVG: 8198000 -6.56604 18.4495 3.66967 18.4689 -11.4329 3.73588 3.68611 3.45227 17.178 TIMING: 8198000 CPU: 21561.1, 0.00257859/step Wall: 21561.1, 0.00257859/step, 1.29073 hours remaining, 207.617188 MB of memory in use. ENERGY: 8198000 596.2852 1765.1754 1686.1861 109.6344 -212644.0251 18381.9277 0.0000 0.0000 34471.1224 -155633.6937 298.9515 -190104.8162 -155534.4526 298.7691 -48.0014 -13.6721 560829.8640 -0.2662 -0.2736 PRESSURE: 8199000 3.42798 18.2177 131.154 18.2186 196.68 -85.0304 131.155 -85.0295 -50.9021 GPRESSURE: 8199000 33.4144 5.60171 151.961 74.455 219.091 -129.864 160.522 -67.3825 -7.62987 PRESSAVG: 8199000 37.1731 19.4677 7.88888 19.4677 -19.7572 -22.2568 7.88885 -22.2568 -14.9124 GPRESSAVG: 8199000 37.1024 19.7188 8.01417 19.2081 -19.9458 -22.6461 7.95929 -21.9864 -15.0855 TIMING: 8199000 CPU: 21563.7, 0.00258643/step Wall: 21563.7, 0.00258643/step, 1.29393 hours remaining, 207.617188 MB of memory in use. ENERGY: 8199000 596.6304 1781.8120 1728.0650 94.8363 -212404.5246 18351.0543 0.0000 0.0000 34520.7013 -155331.4253 299.3814 -189852.1265 -155241.1859 298.7552 49.7352 81.6250 560851.0522 0.8345 0.6904 WRITING VELOCITIES TO RESTART FILE AT STEP 8200000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8200000 WRITING COORDINATES TO RESTART FILE AT STEP 8200000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8200000 -247.561 87.1609 15.0895 87.1618 -380.884 15.9754 15.0897 15.9763 19.6119 GPRESSURE: 8200000 -206.69 136.238 -23.4232 44.6922 -324.866 -57.5712 47.8846 79.7163 27.9816 PRESSAVG: 8200000 39.0051 23.2521 14.8812 23.2521 -8.24378 -27.801 14.8812 -27.801 -29.5273 GPRESSAVG: 8200000 39.0012 23.198 14.7237 23.6297 -8.27546 -28.0603 15.0634 -27.5887 -29.3297 TIMING: 8200000 CPU: 21566.3, 0.00260595/step Wall: 21566.3, 0.00260595/step, 1.30297 hours remaining, 207.617188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8200000 588.8662 1797.9483 1719.0276 110.6408 -211904.0272 17875.7719 0.0000 0.0000 34427.3048 -155384.4675 298.5714 -189811.7724 -155288.7648 299.0425 -202.9445 -167.8580 562518.6921 0.4113 0.4654 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8200000 LDB: ============= START OF LOAD BALANCING ============== 21570.2 LDB: ============== END OF LOAD BALANCING =============== 21570.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21570.2 LDB: ============= START OF LOAD BALANCING ============== 21570.5 LDB: Largest compute 5795 load 0.022116 is 18.5% of average load 0.119632 LDB: Average compute 0.001338 is 1.1% of average load 0.119632 LDB: TIME 21570.5 LOAD: AVG 0.119632 MAX 0.166734 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.098 MB LDB: TIME 21570.5 LOAD: AVG 0.119632 MAX 0.166734 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.305 MB LDB: TIME 21570.5 LOAD: AVG 0.119632 MAX 0.166734 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.305 MB LDB: ============== END OF LOAD BALANCING =============== 21570.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21570.5 PRESSURE: 8201000 -21.5293 -103.721 234.014 -103.722 34.0197 69.5549 234.014 69.5543 -231.68 GPRESSURE: 8201000 20.9544 -67.4357 180.772 -185.316 73.5397 58.7017 116.469 93.9498 -211.375 PRESSAVG: 8201000 20.6049 6.98603 -2.87637 6.98603 -26.3567 5.55951 -2.87638 5.55953 -0.920248 GPRESSAVG: 8201000 20.7963 7.10868 -2.68544 6.63903 -26.4515 6.00615 -2.98264 5.28738 -0.954239 TIMING: 8201000 CPU: 21568.9, 0.00260418/step Wall: 21568.9, 0.00260418/step, 1.30137 hours remaining, 209.921875 MB of memory in use. ENERGY: 8201000 606.6503 1737.0247 1709.2157 109.2025 -212759.5659 18313.2051 0.0000 0.0000 34503.7099 -155780.5578 299.2341 -190284.2677 -155686.6853 298.3510 -73.0631 -38.9603 562409.2914 -2.2240 -2.2032 PRESSURE: 8202000 -17.6257 32.2367 76.815 32.2367 21.2663 -73.558 76.8155 -73.5572 98.1467 GPRESSURE: 8202000 -26.1151 -6.98822 89.7111 8.02361 102.177 -49.7952 79.8593 -78.6855 112.589 PRESSAVG: 8202000 -8.26184 27.8751 27.1998 27.8752 14.2671 -10.8241 27.1998 -10.8241 -3.75883 GPRESSAVG: 8202000 -8.1288 27.3041 27.0026 28.2277 14.3709 -10.7997 27.2604 -10.8139 -4.24923 TIMING: 8202000 CPU: 21571.5, 0.00259443/step Wall: 21571.5, 0.00259443/step, 1.29577 hours remaining, 210.066406 MB of memory in use. ENERGY: 8202000 644.3648 1754.5433 1729.9150 95.7643 -212782.7990 18458.7730 0.0000 0.0000 34515.5191 -155583.9196 299.3365 -190099.4387 -155487.3331 297.9673 33.9291 62.8834 561853.9374 0.7488 0.6643 PRESSURE: 8203000 -40.401 14.9557 60.0176 14.9558 -12.1479 73.9535 60.0174 73.9541 74.6382 GPRESSURE: 8203000 -9.9565 69.16 73.6996 -86.8856 10.2815 50.1036 44.1605 84.6993 115.666 PRESSAVG: 8203000 34.0525 -30.3422 9.56302 -30.3422 -1.74255 13.039 9.56296 13.039 -31.0821 GPRESSAVG: 8203000 33.9872 -29.7474 9.42393 -30.5108 -1.96584 13.2152 9.25816 12.8985 -30.8878 TIMING: 8203000 CPU: 21574, 0.00259055/step Wall: 21574, 0.00259055/step, 1.29311 hours remaining, 210.066406 MB of memory in use. ENERGY: 8203000 610.3847 1774.0536 1729.5970 106.8074 -212831.3910 18474.4390 0.0000 0.0000 34332.7723 -155803.3369 297.7516 -190136.1092 -155705.0522 299.1608 7.3631 38.6636 561817.7000 0.4093 0.3779 PRESSURE: 8204000 -239.807 31.1479 -121.258 31.1484 24.1889 123.823 -121.258 123.821 -7.60345 GPRESSURE: 8204000 -214.29 24.1838 -81.902 19.7757 58.0533 168.244 -88.4809 172.821 23.2702 PRESSAVG: 8204000 20.7178 -7.65281 7.13917 -7.65281 -1.89213 -0.73691 7.13909 -0.736872 7.74645 GPRESSAVG: 8204000 20.4731 -7.76029 7.41024 -7.95168 -1.65194 -0.976517 6.75509 -0.519372 8.02258 TIMING: 8204000 CPU: 21576.6, 0.00257933/step Wall: 21576.6, 0.00257933/step, 1.2868 hours remaining, 210.066406 MB of memory in use. ENERGY: 8204000 627.1190 1819.6144 1700.2375 98.2769 -212465.4411 18172.3174 0.0000 0.0000 34344.2738 -155703.6022 297.8514 -190047.8760 -155610.5674 297.4617 -74.4071 -44.3222 561033.7029 8.8574 8.9479 LDB: ============= START OF LOAD BALANCING ============== 21580.6 LDB: ============== END OF LOAD BALANCING =============== 21580.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21580.6 LDB: ============= START OF LOAD BALANCING ============== 21580.8 LDB: Largest compute 5838 load 0.022470 is 18.8% of average load 0.119547 LDB: Average compute 0.001336 is 1.1% of average load 0.119547 LDB: TIME 21580.8 LOAD: AVG 0.119547 MAX 0.168971 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.887 MB LDB: TIME 21580.8 LOAD: AVG 0.119547 MAX 0.168971 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.887 MB LDB: TIME 21580.8 LOAD: AVG 0.119547 MAX 0.168971 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.887 MB LDB: ============== END OF LOAD BALANCING =============== 21580.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21580.8 PRESSURE: 8205000 8.82229 20.5767 -19.6729 20.5777 -136.803 7.59524 -19.6734 7.5958 -135.113 GPRESSURE: 8205000 9.77022 3.10836 -156.979 2.30329 -54.6033 15.7041 83.8295 47.6162 -119.119 PRESSAVG: 8205000 -12.0285 -15.3393 -5.32667 -15.3393 -2.66087 30.0724 -5.32661 30.0723 38.9603 GPRESSAVG: 8205000 -11.8316 -15.4729 -5.72554 -15.3828 -3.03143 30.0205 -4.64359 29.5456 38.867 TIMING: 8205000 CPU: 21579.2, 0.0026107/step Wall: 21579.2, 0.0026107/step, 1.30173 hours remaining, 206.843750 MB of memory in use. ENERGY: 8205000 576.3871 1776.0638 1706.2064 100.6436 -212480.4534 18113.1707 0.0000 0.0000 34480.3805 -155727.6013 299.0317 -190207.9818 -155627.1293 298.4275 -87.6977 -54.6507 561551.9293 8.0903 8.0013 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8205000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8205000 WRITING COORDINATES TO RESTART FILE AT STEP 8205000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8205000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8206000 -197.111 -28.3067 -32.4367 -28.3066 -240.935 27.1579 -32.4361 27.1573 -182.498 GPRESSURE: 8206000 -192.036 -48.2405 -2.17788 -10.1779 -185.125 -10.0491 40.8228 -21.7486 -145.845 PRESSAVG: 8206000 -19.1596 -1.29834 10.0798 -1.2984 -23.0192 -31.5089 10.0798 -31.5089 36.1501 GPRESSAVG: 8206000 -19.4773 -1.31395 10.3272 -1.13994 -22.8905 -31.773 10.0077 -31.2264 36.1727 TIMING: 8206000 CPU: 21581.8, 0.00258699/step Wall: 21581.8, 0.00258699/step, 1.28919 hours remaining, 206.968750 MB of memory in use. ENERGY: 8206000 611.5958 1818.5253 1714.3232 96.5501 -211840.5695 17916.7502 0.0000 0.0000 34362.5698 -155320.2550 298.0100 -189682.8249 -155230.2225 298.6978 -206.8479 -174.3355 563952.6138 -2.0095 -2.0651 PRESSURE: 8207000 43.2556 137.647 10.5239 137.647 -165.402 24.0728 10.5232 24.0726 258.911 GPRESSURE: 8207000 96.6199 103.117 13.6777 165.496 -130.041 -72.0595 112.868 -29.839 270.51 PRESSAVG: 8207000 3.73395 -23.5304 21.0985 -23.5304 -27.6506 -5.21858 21.0984 -5.21859 28.3941 GPRESSAVG: 8207000 3.6746 -23.2669 20.8655 -23.0523 -27.7334 -4.92649 21.1464 -4.98701 28.5774 TIMING: 8207000 CPU: 21584.4, 0.0026122/step Wall: 21584.4, 0.0026122/step, 1.30102 hours remaining, 206.968750 MB of memory in use. ENERGY: 8207000 595.2161 1796.4307 1724.1665 105.3272 -212773.8127 18459.9502 0.0000 0.0000 34727.9875 -155364.7345 301.1791 -190092.7220 -155268.7665 299.6091 45.5881 79.0297 561630.7896 1.4925 1.5062 PRESSURE: 8208000 21.7048 -6.52549 -43.3678 -6.52493 -233.093 -60.5703 -43.3675 -60.5707 -306.458 GPRESSURE: 8208000 49.5554 -43.4786 -109.88 -8.78416 -243.236 -18.9707 53.2626 -23.0482 -234.315 PRESSAVG: 8208000 18.8151 -24.271 -22.0577 -24.271 -13.5222 35.6982 -22.0577 35.6982 8.54754 GPRESSAVG: 8208000 19.0496 -24.3742 -22.1862 -24.024 -13.5649 35.7089 -21.8852 35.6601 8.3376 TIMING: 8208000 CPU: 21587, 0.00258707/step Wall: 21587, 0.00258707/step, 1.28779 hours remaining, 206.968750 MB of memory in use. ENERGY: 8208000 586.7931 1826.2804 1690.3284 92.9274 -211981.4819 17926.1768 0.0000 0.0000 34558.2891 -155300.6867 299.7074 -189858.9759 -155206.6735 299.3323 -172.6154 -142.6652 563769.2970 4.6135 4.6074 LDB: ============= START OF LOAD BALANCING ============== 21591 LDB: ============== END OF LOAD BALANCING =============== 21591 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21591 LDB: ============= START OF LOAD BALANCING ============== 21591.2 LDB: Largest compute 5838 load 0.022574 is 18.9% of average load 0.119644 LDB: Average compute 0.001340 is 1.1% of average load 0.119644 LDB: TIME 21591.2 LOAD: AVG 0.119644 MAX 0.165049 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.387 MB LDB: TIME 21591.2 LOAD: AVG 0.119644 MAX 0.165049 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.594 MB LDB: TIME 21591.2 LOAD: AVG 0.119644 MAX 0.165049 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.594 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21591.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21591.2 PRESSURE: 8209000 94.4236 -23.268 -191.604 -23.2695 -162.457 87.9826 -191.603 87.9842 -147.03 GPRESSURE: 8209000 41.5795 -48.1697 -140.665 -13.2193 -149.379 65.8568 -219.658 131.887 -16.1454 PRESSAVG: 8209000 38.4998 -9.76803 -31.2837 -9.76803 26.9684 4.83609 -31.2837 4.83611 -40.2336 GPRESSAVG: 8209000 38.2818 -9.69552 -31.1543 -10.2129 26.9909 4.58839 -31.3078 4.75601 -39.9638 TIMING: 8209000 CPU: 21589.6, 0.00260815/step Wall: 21589.6, 0.00260815/step, 1.29755 hours remaining, 207.421875 MB of memory in use. ENERGY: 8209000 570.3906 1770.6059 1682.9768 107.8625 -211964.7460 17902.2256 0.0000 0.0000 34535.3926 -155395.2920 299.5088 -189930.6846 -155301.6089 299.2856 -71.6878 -41.3151 560429.7338 8.4115 8.4363 PRESSURE: 8210000 85.3943 -15.3454 108.811 -15.3455 -98.0531 217.997 108.81 217.996 -119.33 GPRESSURE: 8210000 177.248 -39.8777 86.6346 -88.0904 -101.943 203.774 101.125 205.424 -103.284 PRESSAVG: 8210000 -49.1773 10.3721 -0.223381 10.3721 35.671 -3.65289 -0.22339 -3.65292 -0.447209 GPRESSAVG: 8210000 -48.9907 10.4653 -0.257761 9.97617 35.8513 -3.54865 -0.575484 -3.5261 -0.638258 TIMING: 8210000 CPU: 21592.2, 0.00258658/step Wall: 21592.2, 0.00258658/step, 1.2861 hours remaining, 207.421875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8210000 606.1897 1732.3728 1707.8219 92.3885 -212321.9676 18204.3589 0.0000 0.0000 34585.0721 -155393.7637 299.9397 -189978.8358 -155304.4741 298.9850 -43.9961 -9.3263 561161.2694 -4.6512 -4.5925 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8210000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8210000 WRITING COORDINATES TO RESTART FILE AT STEP 8210000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8210000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8211000 -191.924 -81.9103 18.5124 -81.9109 -42.7626 -111.878 18.5119 -111.878 -40.2611 GPRESSURE: 8211000 -154.113 -132.425 -26.2302 22.3618 -10.0441 -98.6254 100.749 -88.1548 -19.9113 PRESSAVG: 8211000 -17.0381 -5.25427 15.6885 -5.25426 11.6486 -17.2483 15.6885 -17.2483 -8.60809 GPRESSAVG: 8211000 -17.1911 -5.56442 15.7883 -4.60979 11.3925 -17.047 15.982 -17.4241 -8.26097 TIMING: 8211000 CPU: 21594.9, 0.00267558/step Wall: 21594.9, 0.00267558/step, 1.32961 hours remaining, 207.546875 MB of memory in use. ENERGY: 8211000 597.5336 1765.4322 1706.5295 97.7242 -211968.6402 18115.4469 0.0000 0.0000 34353.4198 -155332.5539 297.9307 -189685.9737 -155240.4629 299.2908 -91.6493 -61.3561 562228.7634 -4.6658 -4.6865 PRESSURE: 8212000 -179.387 10.1865 -76.3809 10.1855 296.944 110.447 -76.3802 110.446 70.3831 GPRESSURE: 8212000 -115.325 -11.8399 -11.3235 -0.0899411 297.61 165.048 -68.4608 96.7662 111.169 PRESSAVG: 8212000 -16.6002 26.2469 17.1451 26.2469 45.7158 11.8311 17.1452 11.831 -5.06933 GPRESSAVG: 8212000 -16.2341 26.3918 17.2393 26.0311 45.7203 11.8661 16.975 12.1417 -5.33429 TIMING: 8212000 CPU: 21597.5, 0.00259809/step Wall: 21597.5, 0.00259809/step, 1.29038 hours remaining, 207.546875 MB of memory in use. ENERGY: 8212000 604.7219 1821.4782 1701.6705 88.0665 -212069.1338 18272.8232 0.0000 0.0000 34639.2369 -154941.1365 300.4094 -189580.3735 -154853.7126 300.1570 62.6465 97.8177 560254.2768 8.0154 8.0506 LDB: ============= START OF LOAD BALANCING ============== 21601.4 LDB: ============== END OF LOAD BALANCING =============== 21601.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21601.4 LDB: ============= START OF LOAD BALANCING ============== 21601.7 LDB: Largest compute 5838 load 0.023075 is 19.3% of average load 0.119551 LDB: Average compute 0.001337 is 1.1% of average load 0.119551 LDB: TIME 21601.7 LOAD: AVG 0.119551 MAX 0.169104 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.816 MB LDB: TIME 21601.7 LOAD: AVG 0.119551 MAX 0.169104 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.922 MB LDB: TIME 21601.7 LOAD: AVG 0.119551 MAX 0.169104 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.922 MB LDB: ============== END OF LOAD BALANCING =============== 21601.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21601.7 PRESSURE: 8213000 135.616 -117.189 -40.932 -117.189 -164.708 -19.6788 -40.9318 -19.6783 146.232 GPRESSURE: 8213000 168.279 -138.553 -136.832 -32.158 -105.809 5.4025 -1.91362 -50.3882 154.777 PRESSAVG: 8213000 -2.93013 17.345 -47.1724 17.345 4.70073 6.05111 -47.1724 6.0511 10.1481 GPRESSAVG: 8213000 -2.9726 17.3816 -47.2092 17.656 4.71191 6.10469 -47.0997 6.06232 10.2451 TIMING: 8213000 CPU: 21600.1, 0.00260594/step Wall: 21600.1, 0.00260594/step, 1.29356 hours remaining, 209.265625 MB of memory in use. ENERGY: 8213000 589.2708 1798.3828 1703.1540 99.8747 -212122.0150 18391.6529 0.0000 0.0000 34486.8521 -155052.8278 299.0879 -189539.6799 -154961.8659 300.7690 39.0467 72.4161 562040.5071 3.9729 3.9948 PRESSURE: 8214000 196.342 -98.6183 5.87152 -98.6186 -162.521 -72.2142 5.87289 -72.2138 131.369 GPRESSURE: 8214000 227.623 -119.609 -12.6856 -148.549 -78.8412 -37.1714 57.433 -129.192 124.593 PRESSAVG: 8214000 -8.1293 15.4318 43.7522 15.4318 9.63924 11.1521 43.7522 11.1521 11.9804 GPRESSAVG: 8214000 -8.106 15.1943 43.7231 14.9455 9.63024 11.6752 43.953 11.214 12.234 TIMING: 8214000 CPU: 21602.7, 0.00258384/step Wall: 21602.7, 0.00258384/step, 1.28187 hours remaining, 209.347656 MB of memory in use. ENERGY: 8214000 647.8519 1825.4607 1713.2970 107.5500 -212390.3039 18541.5543 0.0000 0.0000 34598.2263 -154956.3637 300.0538 -189554.5900 -154865.0235 300.1778 55.0634 91.1249 561546.2720 4.4968 4.5861 PRESSURE: 8215000 -123.054 124.104 -211.975 124.104 126.547 98.9638 -211.975 98.9641 300.846 GPRESSURE: 8215000 -96.7466 94.5059 -163.22 162.864 140.804 161.188 -182.292 66.9332 351.286 PRESSAVG: 8215000 -21.5601 14.9126 9.25195 14.9126 -17.2889 2.04062 9.25197 2.04066 36.5445 GPRESSAVG: 8215000 -21.6814 14.7944 9.37662 15.2085 -17.0194 1.53704 9.43865 1.98333 36.55 TIMING: 8215000 CPU: 21605.3, 0.00259089/step Wall: 21605.3, 0.00259089/step, 1.28465 hours remaining, 209.347656 MB of memory in use. ENERGY: 8215000 612.9779 1849.0870 1694.9539 105.3054 -212342.7349 18450.5101 0.0000 0.0000 34333.5469 -155296.3538 297.7583 -189629.9007 -155207.3664 300.0416 101.4460 131.7812 560753.0125 -0.7682 -0.7169 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8215000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8215000 WRITING COORDINATES TO RESTART FILE AT STEP 8215000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8215000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8216000 -42.2322 -53.8018 -101.784 -53.8029 37.5498 -18.5205 -101.783 -18.5209 -121.992 GPRESSURE: 8216000 -3.35292 5.98023 -36.7499 -98.3791 110.415 2.90974 -50.7462 -57.995 -121.567 PRESSAVG: 8216000 -11.8346 1.42112 -3.21841 1.42107 -7.85951 -4.22393 -3.21838 -4.2239 6.15866 GPRESSAVG: 8216000 -11.9187 1.85978 -3.45875 1.44006 -7.58467 -4.20259 -3.19188 -4.58043 6.08522 TIMING: 8216000 CPU: 21607.9, 0.00261324/step Wall: 21607.9, 0.00261324/step, 1.29501 hours remaining, 209.347656 MB of memory in use. ENERGY: 8216000 583.3035 1862.2491 1686.7286 97.1039 -212257.0663 18205.4607 0.0000 0.0000 34436.5370 -155385.6835 298.6515 -189822.2205 -155296.3035 299.1954 -42.2248 -4.8352 560652.0497 -4.5118 -4.4727 LDB: ============= START OF LOAD BALANCING ============== 21611.8 LDB: ============== END OF LOAD BALANCING =============== 21611.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21611.8 LDB: ============= START OF LOAD BALANCING ============== 21612.1 LDB: Largest compute 5795 load 0.021882 is 18.3% of average load 0.119567 LDB: Average compute 0.001335 is 1.1% of average load 0.119567 LDB: TIME 21612.1 LOAD: AVG 0.119567 MAX 0.165002 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.738 MB LDB: TIME 21612.1 LOAD: AVG 0.119567 MAX 0.165002 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.758 MB LDB: TIME 21612.1 LOAD: AVG 0.119567 MAX 0.165002 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.758 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21612.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21612.1 PRESSURE: 8217000 -46.5671 34.3696 -39.8379 34.3686 350.851 37.7617 -39.8374 37.7621 99.6168 GPRESSURE: 8217000 -21.5894 26.4699 -29.8497 27.2441 365.871 61.7457 -9.48605 66.7667 153.815 PRESSAVG: 8217000 14.0901 -12.1668 19.108 -12.1668 7.33614 0.541524 19.108 0.541562 1.85533 GPRESSAVG: 8217000 14.2259 -12.3331 19.4212 -12.408 6.94578 0.379225 18.924 0.333106 1.971 TIMING: 8217000 CPU: 21610.5, 0.0025903/step Wall: 21610.5, 0.0025903/step, 1.28292 hours remaining, 207.082031 MB of memory in use. ENERGY: 8217000 617.5802 1758.9646 1709.6055 101.6473 -212663.0283 18616.1054 0.0000 0.0000 34652.8005 -155206.3247 300.5271 -189859.1252 -155111.9172 299.6745 134.6335 166.0322 561448.3543 7.7605 7.7142 PRESSURE: 8218000 25.9316 -16.0903 43.2599 -16.0909 -321.442 41.838 43.2606 41.838 -66.4328 GPRESSURE: 8218000 10.0697 37.7957 83.8515 -4.8197 -288.33 71.8233 -43.6935 -54.3316 23.1986 PRESSAVG: 8218000 46.9413 -27.8938 15.7145 -27.8937 -9.57403 12.9384 15.7145 12.9384 -28.2245 GPRESSAVG: 8218000 46.9137 -27.9354 15.5792 -27.9622 -9.75658 12.7031 15.886 13.5005 -28.2774 TIMING: 8218000 CPU: 21613.1, 0.00258894/step Wall: 21613.1, 0.00258894/step, 1.28153 hours remaining, 207.285156 MB of memory in use. ENERGY: 8218000 637.8952 1816.3293 1674.8600 110.4937 -212728.9855 18269.7723 0.0000 0.0000 34547.6281 -155672.0070 299.6149 -190219.6351 -155576.2999 299.0301 -120.6476 -85.0205 561758.9305 3.0476 2.9599 PRESSURE: 8219000 -175.279 27.3874 58.1528 27.3877 -63.2325 2.90428 58.1535 2.90557 -149.179 GPRESSURE: 8219000 -90.7355 16.5114 69.3891 -58.0347 -44.9203 -18.9648 76.1783 -8.62152 -154.861 PRESSAVG: 8219000 8.9261 10.6987 -48.6915 10.6987 -6.19944 2.31765 -48.6915 2.31761 -10.7791 GPRESSAVG: 8219000 8.89332 10.5136 -49.1621 10.6241 -6.19394 2.37134 -48.5143 2.03672 -10.7234 TIMING: 8219000 CPU: 21615.7, 0.00259406/step Wall: 21615.7, 0.00259406/step, 1.28334 hours remaining, 207.285156 MB of memory in use. ENERGY: 8219000 593.5343 1759.3228 1687.6868 99.1856 -212752.6914 18313.9756 0.0000 0.0000 34283.7535 -156015.2328 297.3265 -190298.9863 -155919.1870 297.6083 -129.2301 -96.8391 561567.5002 -2.6842 -2.6747 PRESSURE: 8220000 33.5095 -204.32 -9.9671 -204.32 181.276 -56.484 -9.96737 -56.4851 -188.822 GPRESSURE: 8220000 97.2159 -205.07 27.1322 -175.706 178.819 -72.211 -45.5342 -62.9591 -138.654 PRESSAVG: 8220000 20.0498 3.54276 8.70151 3.54276 -4.45674 -6.31682 8.70149 -6.31683 -24.7504 GPRESSAVG: 8220000 19.855 3.57008 9.01912 3.18309 -4.2438 -6.4618 8.88286 -6.114 -24.5934 TIMING: 8220000 CPU: 21618.2, 0.00258269/step Wall: 21618.2, 0.00258269/step, 1.277 hours remaining, 207.285156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8220000 616.5098 1790.5909 1699.9971 112.8068 -212663.2335 18214.9334 0.0000 0.0000 34703.8547 -155524.5409 300.9698 -190228.3956 -155434.2602 298.3239 8.6545 45.7935 559340.9168 -3.0525 -2.9941 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8220000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8220000 WRITING COORDINATES TO RESTART FILE AT STEP 8220000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8220000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 21622.2 LDB: ============== END OF LOAD BALANCING =============== 21622.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21622.2 LDB: ============= START OF LOAD BALANCING ============== 21622.5 LDB: Largest compute 5795 load 0.022120 is 18.5% of average load 0.119659 LDB: Average compute 0.001344 is 1.1% of average load 0.119659 LDB: TIME 21622.5 LOAD: AVG 0.119659 MAX 0.167572 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.047 MB LDB: TIME 21622.5 LOAD: AVG 0.119659 MAX 0.167572 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.25 MB LDB: TIME 21622.5 LOAD: AVG 0.119659 MAX 0.167572 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.25 MB LDB: ============== END OF LOAD BALANCING =============== 21622.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21622.5 PRESSURE: 8221000 211.769 120.347 6.42518 120.349 -111.105 -1.35424 6.42604 -1.35257 -124.852 GPRESSURE: 8221000 259.456 116.953 -7.32725 103.84 -54.0695 78.3763 -30.1399 15.521 -127.266 PRESSAVG: 8221000 11.8032 -17.7794 3.27234 -17.7794 -17.21 -4.58837 3.27234 -4.58839 -0.760567 GPRESSAVG: 8221000 11.8983 -18.3705 3.34974 -17.2555 -17.607 -4.19365 2.74864 -4.74894 -0.698958 TIMING: 8221000 CPU: 21620.9, 0.00261053/step Wall: 21620.9, 0.00261053/step, 1.29004 hours remaining, 207.875000 MB of memory in use. ENERGY: 8221000 614.0351 1817.1866 1685.1965 108.3548 -212170.8806 18234.0643 0.0000 0.0000 34415.2602 -155296.7831 298.4670 -189712.0433 -155203.9358 298.7566 -8.0625 26.0400 561013.5703 -2.0558 -2.1359 PRESSURE: 8222000 -173.155 39.7922 159.817 39.791 -65.7054 -1.23531 159.816 -1.23357 -174.401 GPRESSURE: 8222000 -131.061 -21.1335 146.304 132.466 -52.9596 48.884 175.923 43.6032 -136.026 PRESSAVG: 8222000 -30.635 3.52724 33.8274 3.52724 -6.26767 1.98476 33.8274 1.98471 42.8562 GPRESSAVG: 8222000 -30.8866 3.66877 33.5366 3.57983 -6.1661 1.68172 34.0693 2.33188 42.9498 TIMING: 8222000 CPU: 21623.4, 0.00258392/step Wall: 21623.4, 0.00258392/step, 1.27617 hours remaining, 207.941406 MB of memory in use. ENERGY: 8222000 637.0150 1781.9124 1730.9041 107.7599 -212299.0723 18300.3664 0.0000 0.0000 34468.5536 -155272.5610 298.9292 -189741.1147 -155171.7484 299.3249 -137.7538 -106.6821 561777.4923 1.9845 1.9657 PRESSURE: 8223000 -22.126 42.3443 -11.4852 42.3444 -192.772 -60.4383 -11.4861 -60.4383 -522.224 GPRESSURE: 8223000 -45.8981 -31.0111 75.034 94.4781 -146.179 -31.3407 -37.4154 -24.6815 -440.007 PRESSAVG: 8223000 -36.1589 -4.5485 -7.67205 -4.54848 10.6943 21.3993 -7.67207 21.3993 17.396 GPRESSAVG: 8223000 -36.11 -4.20076 -7.78402 -4.85772 10.624 21.2237 -7.74791 21.1878 17.3946 TIMING: 8223000 CPU: 21626, 0.00259143/step Wall: 21626, 0.00259143/step, 1.27916 hours remaining, 207.941406 MB of memory in use. ENERGY: 8223000 587.9024 1720.2531 1738.0742 103.5759 -211746.8840 17698.9766 0.0000 0.0000 34252.5676 -155645.5341 297.0560 -189898.1017 -155549.2904 298.5490 -245.7074 -210.6948 562189.7449 -2.6895 -2.6972 PRESSURE: 8224000 206.618 76.7745 -31.4864 76.7752 230.39 105.829 -31.4867 105.826 91.9344 GPRESSURE: 8224000 198.979 47.1149 13.6543 59.3679 239.684 159.973 -27.6476 90.6081 171.072 PRESSAVG: 8224000 16.5539 10.0857 -20.2486 10.0857 -21.6646 40.3406 -20.2486 40.3405 -2.44966 GPRESSAVG: 8224000 16.6028 10.2751 -19.5105 10.1702 -21.2961 40.807 -20.8318 40.4654 -2.68286 TIMING: 8224000 CPU: 21628.6, 0.00258842/step Wall: 21628.6, 0.00258842/step, 1.27696 hours remaining, 207.941406 MB of memory in use. ENERGY: 8224000 568.5737 1793.2138 1711.3226 98.3250 -212619.8320 18562.4790 0.0000 0.0000 34322.0532 -155563.8648 297.6586 -189885.9180 -155466.5689 297.9231 176.3139 203.2451 561139.4078 -2.5201 -2.4587 LDB: ============= START OF LOAD BALANCING ============== 21632.6 LDB: ============== END OF LOAD BALANCING =============== 21632.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21632.6 LDB: ============= START OF LOAD BALANCING ============== 21632.8 LDB: Largest compute 5795 load 0.022171 is 18.5% of average load 0.119592 LDB: Average compute 0.001339 is 1.1% of average load 0.119592 LDB: TIME 21632.8 LOAD: AVG 0.119592 MAX 0.167645 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.184 MB LDB: TIME 21632.8 LOAD: AVG 0.119592 MAX 0.167645 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.391 MB LDB: TIME 21632.8 LOAD: AVG 0.119592 MAX 0.167645 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.391 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21632.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21632.8 PRESSURE: 8225000 -172.383 113.532 -231.917 113.533 153.517 190.18 -231.915 190.179 84.9344 GPRESSURE: 8225000 -150.237 87.6573 -232.583 114.623 199.524 211.177 -229.295 229.53 111.571 PRESSAVG: 8225000 -2.03921 10.9071 -7.55561 10.9071 22.5484 20.4977 -7.55559 20.4976 9.98239 GPRESSAVG: 8225000 -1.97324 10.943 -7.87015 11.0137 22.3717 20.0122 -7.42359 20.109 10.3814 TIMING: 8225000 CPU: 21631.2, 0.00261455/step Wall: 21631.2, 0.00261455/step, 1.28912 hours remaining, 206.960938 MB of memory in use. ENERGY: 8225000 586.1198 1792.0698 1711.0273 114.7386 -212259.5690 18400.7723 0.0000 0.0000 34454.6822 -155200.1590 298.8089 -189654.8412 -155106.5082 299.3309 22.0226 53.6193 562546.3466 10.1638 10.2600 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8225000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8225000 WRITING COORDINATES TO RESTART FILE AT STEP 8225000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8225000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8226000 -302.008 21.4535 242.983 21.4541 -179.539 157.753 242.984 157.752 -281.998 GPRESSURE: 8226000 -229.413 57.8492 170.033 7.07873 -193.959 143.151 197.772 88.5017 -235.331 PRESSAVG: 8226000 35.1862 45.6993 -3.02277 45.6993 -10.227 -8.68575 -3.02275 -8.68578 -0.396117 GPRESSAVG: 8226000 35.1561 45.541 -3.65687 45.8727 -10.0975 -8.74897 -2.68451 -8.72296 -0.445354 TIMING: 8226000 CPU: 21633.9, 0.00271342/step Wall: 21633.9, 0.00271342/step, 1.33712 hours remaining, 207.183594 MB of memory in use. ENERGY: 8226000 601.3993 1801.3007 1688.0461 119.4262 -212085.7636 18155.2808 0.0000 0.0000 34372.9712 -155347.3393 298.1002 -189720.3105 -155259.5626 299.7926 -254.5150 -219.5678 562927.0144 8.1877 8.2044 PRESSURE: 8227000 -119.689 70.368 -40.51 70.3683 125.365 -58.2076 -40.5096 -58.2072 -75.659 GPRESSURE: 8227000 -34.0991 118.531 -31.2203 41.8273 86.8559 -82.2635 -8.90343 5.97597 -19.396 PRESSAVG: 8227000 35.0733 -21.224 -5.94783 -21.224 -29.1025 18.5156 -5.94783 18.5156 -0.650195 GPRESSAVG: 8227000 34.9752 -21.3997 -5.79356 -21.356 -29.2571 18.6548 -5.53418 18.0718 -0.53408 TIMING: 8227000 CPU: 21636.5, 0.00259074/step Wall: 21636.5, 0.00259074/step, 1.27594 hours remaining, 207.183594 MB of memory in use. ENERGY: 8227000 563.7695 1800.7942 1712.1842 122.8023 -212288.3306 18163.9666 0.0000 0.0000 34726.6046 -155198.2093 301.1671 -189924.8139 -155107.1591 300.2828 -23.3278 11.1203 561902.2307 1.7736 1.7280 PRESSURE: 8228000 -89.5081 40.6769 -7.67576 40.6779 -247.582 -4.93003 -7.67594 -4.92887 -41.4588 GPRESSURE: 8228000 -54.0859 8.40639 19.0223 41.6262 -162.724 41.8049 -97.9125 55.3404 -73.4097 PRESSAVG: 8228000 13.3443 -15.3228 -7.12417 -15.3228 -19.4464 -20.0791 -7.12419 -20.0791 17.3932 GPRESSAVG: 8228000 13.2834 -14.909 -7.08453 -15.3671 -19.318 -19.5058 -7.25047 -19.7248 17.1999 TIMING: 8228000 CPU: 21639.1, 0.00259901/step Wall: 21639.1, 0.00259901/step, 1.27929 hours remaining, 207.183594 MB of memory in use. ENERGY: 8228000 588.1247 1707.2509 1703.2719 102.2131 -211961.2957 18033.4407 0.0000 0.0000 34711.7099 -155115.2845 301.0379 -189826.9944 -155021.5978 299.7544 -126.1829 -96.7400 562045.0134 3.7637 3.7218 LDB: ============= START OF LOAD BALANCING ============== 21643.1 LDB: ============== END OF LOAD BALANCING =============== 21643.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21643.1 LDB: ============= START OF LOAD BALANCING ============== 21643.3 LDB: Largest compute 5795 load 0.021342 is 17.8% of average load 0.119624 LDB: Average compute 0.001341 is 1.1% of average load 0.119624 LDB: TIME 21643.3 LOAD: AVG 0.119624 MAX 0.164699 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.367 MB LDB: TIME 21643.3 LOAD: AVG 0.119624 MAX 0.164699 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.43 MB LDB: TIME 21643.3 LOAD: AVG 0.119624 MAX 0.164699 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.43 MB LDB: ============== END OF LOAD BALANCING =============== 21643.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21643.3 PRESSURE: 8229000 -240.171 -54.6854 -173.487 -54.6849 32.162 -16.8051 -173.486 -16.8043 44.1197 GPRESSURE: 8229000 -220.641 -21.1283 -206.936 -16.3932 71.6887 20.5768 -165.241 -54.2961 88.4176 PRESSAVG: 8229000 -1.0562 17.066 -4.73861 17.0659 -14.2044 8.19428 -4.73861 8.19424 4.94692 GPRESSAVG: 8229000 -0.771376 16.5746 -4.52199 17.3814 -14.4332 7.74015 -5.026 7.8578 4.86174 TIMING: 8229000 CPU: 21641.7, 0.00258636/step Wall: 21641.7, 0.00258636/step, 1.27235 hours remaining, 209.078125 MB of memory in use. ENERGY: 8229000 623.1962 1768.8555 1700.0107 105.8665 -212039.8730 18296.4880 0.0000 0.0000 34485.4807 -155059.9754 299.0760 -189545.4561 -154965.1664 300.1312 -54.6297 -20.1782 563935.9482 -3.4379 -3.4476 PRESSURE: 8230000 -242.546 168.038 -2.01217 168.039 -118.44 52.5277 -2.0123 52.5294 -1.13712 GPRESSURE: 8230000 -150.595 174.011 -20.6361 190.035 -98.7915 112.765 -20.83 -22.2274 -14.1776 PRESSAVG: 8230000 10.3523 30.2897 16.4318 30.2897 -21.757 -10.0143 16.4318 -10.0143 -21.177 GPRESSAVG: 8230000 10.1551 30.4822 16.8132 29.8722 -21.5702 -10.1189 16.0482 -9.86574 -21.2919 TIMING: 8230000 CPU: 21644.3, 0.00258807/step Wall: 21644.3, 0.00258807/step, 1.27247 hours remaining, 209.148438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8230000 601.5164 1726.9711 1733.0329 94.8082 -211908.6331 18065.8926 0.0000 0.0000 34460.6874 -155225.7245 298.8610 -189686.4119 -155131.9546 299.7363 -120.7074 -87.8547 561022.8138 -10.8606 -10.9023 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8230000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8230000 WRITING COORDINATES TO RESTART FILE AT STEP 8230000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8230000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8231000 82.1327 122.384 120.943 122.384 -183.08 -100.223 120.943 -100.223 -453.511 GPRESSURE: 8231000 132.453 160.176 85.5466 73.4584 -182.49 -91.3964 74.6025 -66.9257 -404.052 PRESSAVG: 8231000 16.7318 -23.9512 20.8332 -23.9511 3.53918 1.58704 20.8333 1.5871 -20.6061 GPRESSAVG: 8231000 16.6317 -23.628 20.3418 -24.2569 3.11505 1.62522 21.2029 1.56997 -20.2713 TIMING: 8231000 CPU: 21646.9, 0.00260466/step Wall: 21646.9, 0.00260466/step, 1.2799 hours remaining, 209.273438 MB of memory in use. ENERGY: 8231000 623.9638 1789.4422 1683.5084 101.2263 -212217.0781 18121.4244 0.0000 0.0000 34611.6761 -155285.8369 300.1704 -189897.5130 -155188.3067 299.9090 -184.8192 -151.3632 562375.9841 -0.1117 -0.1748 PRESSURE: 8232000 209.254 -123.117 11.3828 -123.118 35.6131 131.353 11.3824 131.352 150.353 GPRESSURE: 8232000 238.92 -158.606 6.21242 -41.2902 71.155 87.4587 9.40632 186.746 183.071 PRESSAVG: 8232000 24.7562 -4.5525 27.9361 -4.55247 15.6223 -11.6264 27.9361 -11.6264 -40.2102 GPRESSAVG: 8232000 24.5208 -5.0821 27.9796 -4.30496 15.904 -11.5494 28.3201 -11.734 -40.3048 TIMING: 8232000 CPU: 21649.5, 0.00257886/step Wall: 21649.5, 0.00257886/step, 1.26651 hours remaining, 209.476562 MB of memory in use. ENERGY: 8232000 584.6183 1800.7420 1699.5158 89.3782 -212804.8317 18621.8064 0.0000 0.0000 34736.9810 -155271.7901 301.2571 -190008.7710 -155186.1215 299.8227 131.7402 164.3817 561153.1631 0.0561 0.0400 LDB: ============= START OF LOAD BALANCING ============== 21653.4 LDB: ============== END OF LOAD BALANCING =============== 21653.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21653.4 LDB: ============= START OF LOAD BALANCING ============== 21653.7 LDB: Largest compute 5795 load 0.021479 is 18.0% of average load 0.119601 LDB: Average compute 0.001341 is 1.1% of average load 0.119601 LDB: TIME 21653.7 LOAD: AVG 0.119601 MAX 0.169218 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.824 MB LDB: TIME 21653.7 LOAD: AVG 0.119601 MAX 0.169218 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.027 MB LDB: TIME 21653.7 LOAD: AVG 0.119601 MAX 0.169218 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.027 MB LDB: ============== END OF LOAD BALANCING =============== 21653.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21653.7 PRESSURE: 8233000 49.9621 22.3346 72.0966 22.3356 10.016 -0.552936 72.097 -0.553322 120.604 GPRESSURE: 8233000 114.842 23.2266 -11.4255 95.3965 -9.47505 1.6144 60.1377 62.9241 165.933 PRESSAVG: 8233000 -11.7424 5.81652 2.90524 5.81653 4.12815 6.18675 2.90525 6.18671 22.0996 GPRESSAVG: 8233000 -11.5205 6.11283 2.87109 5.90443 4.07076 5.94279 2.52477 6.19466 22.0245 TIMING: 8233000 CPU: 21652.1, 0.00260918/step Wall: 21652.1, 0.00260918/step, 1.28067 hours remaining, 207.867188 MB of memory in use. ENERGY: 8233000 579.8658 1822.5400 1685.2669 101.0634 -211606.4652 18069.6928 0.0000 0.0000 34427.1830 -154920.8532 298.5704 -189348.0362 -154827.6161 300.1769 60.1939 90.4333 561479.3807 4.8284 4.8582 PRESSURE: 8234000 97.5881 16.1744 16.1525 16.1746 132.348 -5.71757 16.1539 -5.717 -106.156 GPRESSURE: 8234000 191.173 32.4671 -102.415 45.9445 107.646 -8.59732 -0.523901 26.9615 -65.6688 PRESSAVG: 8234000 16.692 -10.2818 -6.17051 -10.2818 -25.655 -12.8362 -6.17052 -12.8363 42.5646 GPRESSAVG: 8234000 16.7807 -10.4105 -5.92154 -9.73284 -25.3363 -13.1253 -6.23171 -12.582 42.6109 TIMING: 8234000 CPU: 21654.7, 0.00259624/step Wall: 21654.7, 0.00259624/step, 1.2736 hours remaining, 208.070312 MB of memory in use. ENERGY: 8234000 622.9019 1818.4643 1715.8287 112.2843 -211909.1447 18172.3533 0.0000 0.0000 34475.8472 -154991.4651 298.9924 -189467.3123 -154894.5762 300.5042 41.2599 77.7168 561059.9547 11.2005 11.3517 PRESSURE: 8235000 104.67 189.121 111.082 189.121 -42.0755 80.1787 111.081 80.1774 -127.189 GPRESSURE: 8235000 158.777 293.144 82.4286 139.782 0.442782 54.0401 96.5207 82.9049 -119.115 PRESSAVG: 8235000 21.5251 -10.7332 -14.3306 -10.7332 -35.1437 -19.3287 -14.3306 -19.3287 31.854 GPRESSAVG: 8235000 21.8477 -10.6368 -14.4156 -11.3271 -35.3208 -19.0563 -13.9004 -18.9677 31.5538 TIMING: 8235000 CPU: 21657.3, 0.00260387/step Wall: 21657.3, 0.00260387/step, 1.27662 hours remaining, 208.070312 MB of memory in use. ENERGY: 8235000 584.6475 1802.3974 1717.2241 96.3358 -212590.8054 18392.6998 0.0000 0.0000 34520.8458 -155476.6549 299.3827 -189997.5007 -155383.0788 299.3528 -21.5315 13.3682 562311.4189 6.0785 6.0269 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8235000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8235000 WRITING COORDINATES TO RESTART FILE AT STEP 8235000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8235000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8236000 -307.753 26.1761 37.8785 26.1758 23.0775 12.5583 37.8784 12.5581 126.944 GPRESSURE: 8236000 -253.932 10.3306 120.561 -47.1253 40.3692 -84.8625 -110.354 72.3083 142.722 PRESSAVG: 8236000 39.4304 -16.1431 -14.9888 -16.1431 -5.11591 -3.51814 -14.9889 -3.5181 -45.6628 GPRESSAVG: 8236000 39.1864 -16.2664 -15.3162 -15.6889 -4.89691 -3.84692 -15.1816 -3.7913 -45.5425 TIMING: 8236000 CPU: 21659.9, 0.00259673/step Wall: 21659.9, 0.00259673/step, 1.2724 hours remaining, 208.195312 MB of memory in use. ENERGY: 8236000 599.9642 1726.1399 1689.1892 113.3150 -212162.9556 18162.7656 0.0000 0.0000 34495.3610 -155376.2207 299.1617 -189871.5817 -155283.6995 299.7213 -52.5772 -23.6136 561229.9695 -3.7828 -3.7510 LDB: ============= START OF LOAD BALANCING ============== 21663.8 LDB: ============== END OF LOAD BALANCING =============== 21663.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21663.8 LDB: ============= START OF LOAD BALANCING ============== 21664.1 LDB: Largest compute 5795 load 0.022579 is 18.9% of average load 0.119663 LDB: Average compute 0.001339 is 1.1% of average load 0.119663 LDB: TIME 21664.1 LOAD: AVG 0.119663 MAX 0.16834 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.203 MB LDB: TIME 21664.1 LOAD: AVG 0.119663 MAX 0.16834 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.223 MB LDB: TIME 21664.1 LOAD: AVG 0.119663 MAX 0.16834 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.223 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21664.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21664.1 PRESSURE: 8237000 -102.804 -22.2272 59.972 -22.2271 -369.533 -85.0229 59.9719 -85.0238 82.4282 GPRESSURE: 8237000 -64.4705 -117.082 137.16 17.7337 -327.076 -129.271 -2.80447 -127.342 114.171 PRESSAVG: 8237000 -21.6383 -4.87495 10.1458 -4.87492 21.8686 16.1146 10.1458 16.1146 17.2259 GPRESSAVG: 8237000 -21.6357 -4.79804 10.7403 -5.18592 21.8227 16.5395 10.2521 16.241 17.507 TIMING: 8237000 CPU: 21662.5, 0.00259109/step Wall: 21662.5, 0.00259109/step, 1.26892 hours remaining, 208.328125 MB of memory in use. ENERGY: 8237000 586.7483 1792.6086 1663.3175 101.1786 -212200.8866 18163.0057 0.0000 0.0000 34518.9791 -155375.0489 299.3665 -189894.0280 -155283.5182 299.4602 -129.9695 -92.4588 562116.1573 5.8187 5.8980 PRESSURE: 8238000 8.48066 -45.6996 59.922 -45.6992 -25.1547 47.4353 59.9224 47.4361 145.336 GPRESSURE: 8238000 50.2852 -24.4317 19.749 5.72751 28.0543 7.05055 76.3613 101.505 146.87 PRESSAVG: 8238000 -30.381 -28.7785 -16.4604 -28.7785 6.78813 -6.60564 -16.4604 -6.60564 12.7065 GPRESSAVG: 8238000 -30.1511 -28.6368 -16.3548 -28.7324 6.91873 -6.82066 -16.6611 -7.19128 12.6406 TIMING: 8238000 CPU: 21665.1, 0.00258201/step Wall: 21665.1, 0.00258201/step, 1.26375 hours remaining, 208.394531 MB of memory in use. ENERGY: 8238000 586.8330 1778.4929 1717.9087 103.3774 -212434.8318 18496.0731 0.0000 0.0000 34221.3400 -155530.8066 296.7852 -189752.1467 -155429.0808 298.4149 42.8874 75.0699 562691.7352 -3.6288 -3.5306 PRESSURE: 8239000 74.7894 -89.3412 -106.716 -89.3424 -6.05978 50.6458 -106.716 50.6442 -95.7324 GPRESSURE: 8239000 67.0826 -120.166 -108.862 -92.4252 -1.6723 32.0235 -124.667 26.4632 13.4076 PRESSAVG: 8239000 0.896653 21.2833 5.16812 21.2833 4.0531 18.4475 5.16812 18.4475 9.14126 GPRESSAVG: 8239000 0.724214 21.5298 4.89903 20.9498 3.92482 18.2146 5.31235 18.714 9.55561 TIMING: 8239000 CPU: 21667.6, 0.00257058/step Wall: 21667.6, 0.00257058/step, 1.25744 hours remaining, 208.394531 MB of memory in use. ENERGY: 8239000 610.7772 1813.1726 1705.7743 99.4159 -212094.7972 18246.3068 0.0000 0.0000 34537.2183 -155082.1321 299.5247 -189619.3504 -154987.9427 299.3740 -9.0009 26.2726 561427.8210 4.6970 4.7349 PRESSURE: 8240000 -32.5144 85.6857 1.65979 85.6859 297.825 176.07 1.65944 176.07 132.929 GPRESSURE: 8240000 1.99363 54.9608 -72.1286 40.9572 335.431 162.474 67.1512 100.221 161.647 PRESSAVG: 8240000 6.40863 4.71074 -10.8145 4.71077 12.8032 8.1397 -10.8145 8.13969 -21.7997 GPRESSAVG: 8240000 6.2292 4.33481 -10.7451 4.98167 13.2637 8.16525 -10.9529 7.83527 -22.046 TIMING: 8240000 CPU: 21670.2, 0.00258558/step Wall: 21670.2, 0.00258558/step, 1.26406 hours remaining, 208.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8240000 631.1174 1767.1418 1662.4576 100.6949 -212813.5625 18662.9124 0.0000 0.0000 34524.4812 -155464.7571 299.4142 -189989.2383 -155367.9781 299.8369 132.7464 166.3570 561642.2436 -0.8626 -0.8511 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8240000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8240000 WRITING COORDINATES TO RESTART FILE AT STEP 8240000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8240000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 21675.5 LDB: ============== END OF LOAD BALANCING =============== 21675.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21675.5 LDB: ============= START OF LOAD BALANCING ============== 21675.7 LDB: Largest compute 5839 load 0.023300 is 19.5% of average load 0.119689 LDB: Average compute 0.001344 is 1.1% of average load 0.119689 LDB: TIME 21675.7 LOAD: AVG 0.119689 MAX 0.16682 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.387 MB LDB: TIME 21675.7 LOAD: AVG 0.119689 MAX 0.16682 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.387 MB LDB: TIME 21675.7 LOAD: AVG 0.119689 MAX 0.16682 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.387 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21675.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21675.7 PRESSURE: 8241000 -140.595 28.4491 -102.347 28.4486 -178.381 -11.9948 -102.348 -11.9946 144.231 GPRESSURE: 8241000 -117.546 13.4876 -81.3711 16.8109 -167.029 -10.7302 -97.9125 1.12153 202.107 PRESSAVG: 8241000 31.2786 -6.15836 6.27892 -6.15836 -25.703 16.3786 6.27892 16.3786 6.14527 GPRESSAVG: 8241000 31.3735 -5.7227 5.98428 -6.31901 -26.0958 16.5121 6.4275 16.3177 6.29823 TIMING: 8241000 CPU: 21674.1, 0.00391491/step Wall: 21674.1, 0.00391491/step, 1.91287 hours remaining, 207.617188 MB of memory in use. ENERGY: 8241000 579.0181 1803.9211 1712.8509 104.7925 -212712.0193 18467.7270 0.0000 0.0000 34485.5943 -155558.1154 299.0770 -190043.7097 -155460.0786 299.0423 -58.2484 -27.4896 563787.0240 3.9070 3.8586 PRESSURE: 8242000 134.564 32.6438 -124.253 32.6447 -204.486 -65.4232 -124.251 -65.4231 -205.036 GPRESSURE: 8242000 137.523 30.0176 -99.4387 34.3661 -153.155 -97.7536 -84.5489 25.7429 -168.897 PRESSAVG: 8242000 13.6666 10.7695 -5.41142 10.7695 31.5528 -3.3017 -5.41139 -3.30166 -20.4954 GPRESSAVG: 8242000 13.5489 10.7338 -5.4955 10.6981 31.9501 -3.46886 -5.32846 -2.95966 -20.7243 TIMING: 8242000 CPU: 21676.7, 0.00259532/step Wall: 21676.7, 0.00259532/step, 1.26738 hours remaining, 207.820312 MB of memory in use. ENERGY: 8242000 613.8868 1806.5116 1698.7104 103.1973 -212328.9679 18080.3898 0.0000 0.0000 34521.0902 -155505.1818 299.3848 -190026.2720 -155411.6824 299.1543 -91.6529 -61.5098 560603.4580 8.2413 8.2582 PRESSURE: 8243000 -48.87 19.1817 -86.4681 19.1816 -151.819 -15.521 -86.468 -15.5207 -194.816 GPRESSURE: 8243000 -72.3458 -4.30622 -111.249 105.267 -129.313 -55.8492 -79.1051 -1.40682 -91.8781 PRESSAVG: 8243000 15.0883 6.04859 7.94608 6.04852 19.5565 7.70982 7.94611 7.70981 12.4961 GPRESSAVG: 8243000 15.2186 6.6453 7.76737 5.64733 19.5183 7.98096 7.98153 7.44913 12.5119 TIMING: 8243000 CPU: 21679.3, 0.00259063/step Wall: 21679.3, 0.00259063/step, 1.26437 hours remaining, 207.820312 MB of memory in use. ENERGY: 8243000 587.3346 1793.5374 1723.3272 104.9291 -212203.7285 18015.4816 0.0000 0.0000 34574.9557 -155404.1629 299.8519 -189979.1187 -155307.5570 299.0147 -131.8348 -97.8457 561344.4204 15.7136 15.7496 PRESSURE: 8244000 142.301 86.7541 87.7142 86.7544 -22.3209 23.8565 87.7145 23.8579 -178.98 GPRESSURE: 8244000 168.323 47.2342 177.53 77.1851 44.088 47.0497 76.1254 -71.0012 -173.609 PRESSAVG: 8244000 -19.0379 -32.1469 8.30655 -32.147 26.0035 13.6671 8.30658 13.6671 2.34674 GPRESSAVG: 8244000 -19.0757 -32.9467 8.68612 -31.642 26.1586 13.2961 7.86354 13.8977 2.18907 TIMING: 8244000 CPU: 21681.9, 0.00258428/step Wall: 21681.9, 0.00258428/step, 1.26055 hours remaining, 207.820312 MB of memory in use. ENERGY: 8244000 595.3633 1822.7214 1695.5941 89.1303 -212353.0052 18158.8713 0.0000 0.0000 34352.4270 -155638.8978 297.9221 -189991.3248 -155549.1041 298.7405 -19.6664 12.9338 560039.2770 3.1041 3.0906 LDB: ============= START OF LOAD BALANCING ============== 21685.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 21685.8 LDB: =============== DONE WITH MIGRATION ================ 21685.8 LDB: ============= START OF LOAD BALANCING ============== 21686.1 LDB: Largest compute 5839 load 0.022710 is 19.0% of average load 0.119598 LDB: Average compute 0.001341 is 1.1% of average load 0.119598 LDB: TIME 21686.1 LOAD: AVG 0.119598 MAX 0.168418 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.531 MB LDB: TIME 21686.1 LOAD: AVG 0.119598 MAX 0.168418 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.734 MB LDB: TIME 21686.1 LOAD: AVG 0.119598 MAX 0.168418 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.734 MB LDB: ============== END OF LOAD BALANCING =============== 21686.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21686.1 PRESSURE: 8245000 -58.0226 -54.4835 -58.9943 -54.4829 80.6857 50.5927 -58.9949 50.5947 -34.9279 GPRESSURE: 8245000 -47.6545 -77.6675 -64.5497 -33.1116 125.383 -19.1348 -70.1122 68.6658 6.31661 PRESSAVG: 8245000 5.3712 -21.7819 -9.9345 -21.7819 18.8319 5.72715 -9.9345 5.72712 -23.6203 GPRESSAVG: 8245000 5.36284 -21.8276 -10.0101 -21.8582 18.8535 5.99662 -10.0204 5.61758 -23.7525 TIMING: 8245000 CPU: 21684.5, 0.00260068/step Wall: 21684.5, 0.00260068/step, 1.26783 hours remaining, 208.328125 MB of memory in use. ENERGY: 8245000 627.6528 1782.0855 1699.4774 105.0364 -212338.2491 18198.7697 0.0000 0.0000 34510.0548 -155415.1726 299.2891 -189925.2274 -155319.6951 299.2062 -4.0883 28.0151 560217.6978 0.1943 0.1546 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8245000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8245000 WRITING COORDINATES TO RESTART FILE AT STEP 8245000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8245000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8246000 -66.6955 -5.09446 37.8814 -5.09433 -117.805 75.749 37.8791 75.7507 -61.8373 GPRESSURE: 8246000 -24.3295 9.79109 19.4234 35.6498 -82.2254 -2.79268 5.6476 33.5502 -39.9249 PRESSAVG: 8246000 4.90394 -10.9539 -20.2956 -10.954 17.219 9.42732 -20.2956 9.4273 -11.412 GPRESSAVG: 8246000 5.29515 -10.7063 -20.321 -11.0355 16.847 9.08296 -20.4701 9.60844 -11.7226 TIMING: 8246000 CPU: 21687.1, 0.00260719/step Wall: 21687.1, 0.00260719/step, 1.27028 hours remaining, 208.656250 MB of memory in use. ENERGY: 8246000 597.4144 1774.3152 1726.8971 96.2287 -212088.1032 17929.3070 0.0000 0.0000 34334.0217 -155629.9192 297.7624 -189963.9409 -155543.5791 299.6528 -82.1127 -48.8266 561685.5934 3.5703 3.4732 PRESSURE: 8247000 193.441 29.4185 -42.1022 29.4172 114.729 -80.5868 -42.102 -80.5872 50.4677 GPRESSURE: 8247000 161.984 4.67811 -29.0709 -16.9642 198.759 -87.8165 -65.2052 -123.974 99.7959 PRESSAVG: 8247000 4.5886 50.2108 3.17942 50.2108 -3.01993 3.91132 3.17946 3.91134 2.63338 GPRESSAVG: 8247000 4.26564 50.4005 3.34504 50.2778 -2.92776 4.04209 3.55226 4.04478 2.8731 TIMING: 8247000 CPU: 21689.7, 0.00258628/step Wall: 21689.7, 0.00258628/step, 1.25937 hours remaining, 208.929688 MB of memory in use. ENERGY: 8247000 585.4857 1808.8345 1691.2252 102.7476 -212633.9849 18622.5119 0.0000 0.0000 34414.6148 -155408.5652 298.4614 -189823.1800 -155321.4098 298.8393 119.5461 153.5128 561354.3009 1.4007 1.4037 PRESSURE: 8248000 -133.078 64.2545 78.2909 64.2554 60.2885 -73.4485 78.2916 -73.4477 -99.9131 GPRESSURE: 8248000 -53.1602 3.22814 81.1939 76.2555 53.1004 -56.3075 77.2167 -126.905 -63.3031 PRESSAVG: 8248000 -22.7364 14.8278 5.40699 14.8278 -2.87947 -2.48714 5.40696 -2.48714 37.7175 GPRESSAVG: 8248000 -22.3437 14.6017 5.20558 15.1431 -3.26522 -1.81899 5.22692 -2.85735 37.7449 TIMING: 8248000 CPU: 21692.3, 0.00259574/step Wall: 21692.3, 0.00259574/step, 1.26326 hours remaining, 208.929688 MB of memory in use. ENERGY: 8248000 624.2285 1777.5826 1678.2469 98.4372 -212667.8337 18371.1299 0.0000 0.0000 34610.8521 -155507.3565 300.1633 -190118.2085 -155410.1200 299.0694 -57.5675 -21.1210 560996.5245 4.0339 4.0453 LDB: ============= START OF LOAD BALANCING ============== 21696.2 LDB: ============== END OF LOAD BALANCING =============== 21696.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21696.2 LDB: ============= START OF LOAD BALANCING ============== 21696.5 LDB: Largest compute 5839 load 0.023932 is 20.0% of average load 0.119795 LDB: Average compute 0.001341 is 1.1% of average load 0.119795 LDB: TIME 21696.5 LOAD: AVG 0.119795 MAX 0.167739 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.895 MB LDB: TIME 21696.5 LOAD: AVG 0.119795 MAX 0.167739 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.957 MB LDB: TIME 21696.5 LOAD: AVG 0.119795 MAX 0.167739 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.957 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21696.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21696.5 PRESSURE: 8249000 106.462 -109.697 -73.6523 -109.698 -6.85527 -116.462 -73.6526 -116.462 187.034 GPRESSURE: 8249000 162.562 -113.606 -64.5868 -110.976 49.45 -82.4404 -21.3985 -142.012 165.923 PRESSAVG: 8249000 -14.7122 -12.3552 5.10046 -12.3552 -50.9673 -0.426224 5.10048 -0.426157 61.786 GPRESSAVG: 8249000 -14.9036 -12.2001 5.02351 -12.6156 -50.6922 -0.867466 5.07751 -0.350234 61.7939 TIMING: 8249000 CPU: 21694.9, 0.00259814/step Wall: 21694.9, 0.00259814/step, 1.26371 hours remaining, 208.609375 MB of memory in use. ENERGY: 8249000 613.8935 1830.3587 1702.9150 94.3774 -212628.3948 18549.2374 0.0000 0.0000 34409.6219 -155427.9910 298.4181 -189837.6129 -155339.6790 299.3141 95.5468 125.9782 560751.7391 -1.2978 -1.2673 PRESSURE: 8250000 33.3789 156.076 151.567 156.077 -263.333 -43.4945 151.567 -43.4939 -191.798 GPRESSURE: 8250000 55.6511 162.598 138.256 159.55 -200.996 -133.847 160.148 15.6777 -179.865 PRESSAVG: 8250000 16.8973 -2.37481 -24.9153 -2.37481 -13.0362 5.14416 -24.9153 5.14417 -1.25566 GPRESSAVG: 8250000 16.822 -2.62942 -24.6324 -2.62519 -13.131 5.27268 -25.0456 5.01895 -1.23537 TIMING: 8250000 CPU: 21697.5, 0.00258917/step Wall: 21697.5, 0.00258917/step, 1.25862 hours remaining, 208.609375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8250000 560.9168 1758.7826 1679.2241 100.3400 -212020.2954 18153.2427 0.0000 0.0000 34528.2092 -155239.5801 299.4465 -189767.7893 -155145.4665 299.5192 -140.5840 -108.4031 562225.0822 0.8685 0.8186 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8250000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8250000 WRITING COORDINATES TO RESTART FILE AT STEP 8250000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8250000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8251000 -89.8507 87.8406 -153.562 87.8398 78.5537 66.622 -153.562 66.6201 -95.8297 GPRESSURE: 8251000 -67.4097 130.289 -94.5177 42.9289 130.96 69.5867 -240.249 18.0402 -76.9693 PRESSAVG: 8251000 3.40571 2.18212 -35.1438 2.1821 -15.0844 2.50585 -35.1438 2.50582 11.7827 GPRESSAVG: 8251000 3.41938 2.5273 -35.2814 2.1961 -14.8301 2.09637 -35.1933 2.79701 11.4481 TIMING: 8251000 CPU: 21700.1, 0.00260519/step Wall: 21700.1, 0.00260519/step, 1.26569 hours remaining, 208.812500 MB of memory in use. ENERGY: 8251000 589.9653 1840.3616 1715.7942 104.9673 -212767.4772 18369.8123 0.0000 0.0000 34544.6556 -155601.9210 299.5892 -190146.5766 -155508.5849 299.3172 -35.7089 -4.4729 562688.0796 0.0347 0.0125 PRESSURE: 8252000 -301.902 50.934 12.5314 50.9341 -40.3606 -51.7915 12.5313 -51.7924 -256.714 GPRESSURE: 8252000 -244.001 109.51 51.6169 87.9718 -44.9126 34.8663 8.65124 -92.515 -217.112 PRESSAVG: 8252000 23.7718 40.5975 0.26661 40.5975 -8.92006 2.45302 0.266628 2.45304 -22.3986 GPRESSAVG: 8252000 23.822 40.2867 0.484898 40.8152 -8.96631 2.46563 0.471563 2.46637 -22.1788 TIMING: 8252000 CPU: 21702.7, 0.00257897/step Wall: 21702.7, 0.00257897/step, 1.25224 hours remaining, 208.812500 MB of memory in use. ENERGY: 8252000 598.5259 1810.8114 1702.5870 112.3094 -211969.0685 17887.7643 0.0000 0.0000 34744.8087 -155112.2620 301.3250 -189857.0706 -155015.8363 299.5794 -199.6586 -168.6752 561631.4599 -2.5156 -2.4410 LDB: ============= START OF LOAD BALANCING ============== 21706.6 LDB: ============== END OF LOAD BALANCING =============== 21706.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21706.6 LDB: ============= START OF LOAD BALANCING ============== 21706.9 LDB: Largest compute 5839 load 0.022855 is 19.1% of average load 0.119630 LDB: Average compute 0.001341 is 1.1% of average load 0.119630 LDB: TIME 21706.9 LOAD: AVG 0.11963 MAX 0.168398 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.121 MB LDB: TIME 21706.9 LOAD: AVG 0.11963 MAX 0.168398 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.121 MB LDB: TIME 21706.9 LOAD: AVG 0.11963 MAX 0.168398 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.121 MB LDB: ============== END OF LOAD BALANCING =============== 21706.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21706.9 PRESSURE: 8253000 -41.2138 -100.855 -37.7503 -100.854 -233.645 -107.888 -37.7492 -107.888 -138.919 GPRESSURE: 8253000 -38.9149 -123.924 -15.6333 -128.932 -191.256 -96.1256 -125.37 -176.327 -74.0303 PRESSAVG: 8253000 -45.9648 -7.49834 -19.8963 -7.49835 29.4447 36.8111 -19.8963 36.8111 16.5668 GPRESSAVG: 8253000 -45.8991 -7.49659 -20.3172 -7.49491 29.6204 36.9082 -19.9815 36.3966 16.7383 TIMING: 8253000 CPU: 21705.3, 0.00259458/step Wall: 21705.3, 0.00259458/step, 1.25909 hours remaining, 208.347656 MB of memory in use. ENERGY: 8253000 598.6893 1791.3056 1705.5039 99.4279 -211928.4646 18152.0250 0.0000 0.0000 34444.2352 -155137.2777 298.7183 -189581.5129 -155053.2252 299.6458 -137.9259 -101.4003 562774.2535 0.0156 0.1532 PRESSURE: 8254000 -17.6916 -44.8717 -208.996 -44.8724 -154.535 94.2282 -208.996 94.2274 140.937 GPRESSURE: 8254000 -3.98531 -26.9911 -139.184 -174.076 -80.481 168.066 -161.801 -18.0722 152.987 PRESSAVG: 8254000 55.1171 -44.732 11.4499 -44.732 -24.9489 -9.08186 11.4499 -9.08184 -27.0087 GPRESSAVG: 8254000 54.9833 -45.0469 11.6699 -44.9445 -24.9635 -9.56416 11.365 -9.20902 -27.1221 TIMING: 8254000 CPU: 21707.8, 0.00258141/step Wall: 21707.8, 0.00258141/step, 1.25198 hours remaining, 208.347656 MB of memory in use. ENERGY: 8254000 607.1606 1723.8492 1711.5373 114.6913 -212210.6628 18199.4281 0.0000 0.0000 34499.4080 -155354.5883 299.1968 -189853.9964 -155257.1543 299.7627 -10.4300 22.8402 560703.6018 1.0532 0.9659 PRESSURE: 8255000 252.392 -76.7859 -129.341 -76.7866 203.129 -14.0192 -129.342 -14.0207 -122.425 GPRESSURE: 8255000 266.481 -64.3779 -134.828 -28.5079 212.135 -58.2547 -157.303 -18.8286 -56.114 PRESSAVG: 8255000 -14.056 -10.0948 7.41788 -10.0948 4.72195 -9.64662 7.41789 -9.6466 22.9634 GPRESSAVG: 8255000 -13.8534 -9.83527 7.21423 -9.91251 4.44729 -9.76203 7.45591 -9.25199 23.0394 TIMING: 8255000 CPU: 21710.4, 0.00259074/step Wall: 21710.4, 0.00259074/step, 1.25579 hours remaining, 208.347656 MB of memory in use. ENERGY: 8255000 619.0134 1742.7240 1688.6951 94.6958 -212422.5108 18264.2888 0.0000 0.0000 34449.5487 -155563.5450 298.7644 -190013.0937 -155476.4591 299.0855 111.0319 140.8340 559586.6523 4.5431 4.5444 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8255000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8255000 WRITING COORDINATES TO RESTART FILE AT STEP 8255000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8255000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8256000 -1.32424 -45.9962 -215.746 -45.9954 38.9052 -107.398 -215.745 -107.4 -12.1928 GPRESSURE: 8256000 91.9859 -66.3463 -216.281 -89.0059 56.9986 -200.099 -145.088 -49.9216 -10.6766 PRESSAVG: 8256000 19.8941 26.6079 -24.5256 26.6079 13.6513 -30.0896 -24.5255 -30.0895 -38.436 GPRESSAVG: 8256000 19.7061 26.5591 -24.3743 26.8147 13.7679 -29.8827 -24.2392 -30.1514 -38.4669 TIMING: 8256000 CPU: 21713.7, 0.00328778/step Wall: 21713.7, 0.00328778/step, 1.59275 hours remaining, 208.363281 MB of memory in use. ENERGY: 8256000 586.0289 1758.4905 1683.6992 104.8377 -212561.7149 18308.3446 0.0000 0.0000 34568.5945 -155551.7194 299.7968 -190120.3139 -155463.2239 299.0076 8.4627 46.1026 561406.7784 -1.6302 -1.6643 LDB: ============= START OF LOAD BALANCING ============== 21717.7 LDB: ============== END OF LOAD BALANCING =============== 21717.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21717.7 LDB: ============= START OF LOAD BALANCING ============== 21717.9 LDB: Largest compute 5839 load 0.023446 is 19.6% of average load 0.119635 LDB: Average compute 0.001342 is 1.1% of average load 0.119635 LDB: TIME 21717.9 LOAD: AVG 0.119635 MAX 0.172372 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.551 MB LDB: TIME 21717.9 LOAD: AVG 0.119635 MAX 0.172372 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.621 MB LDB: TIME 21717.9 LOAD: AVG 0.119635 MAX 0.172372 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.621 MB LDB: ============== END OF LOAD BALANCING =============== 21717.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21717.9 PRESSURE: 8257000 6.81928 2.9952 -108.964 2.99488 32.1913 17.2949 -108.964 17.2945 334.275 GPRESSURE: 8257000 1.20618 56.1725 -89.1851 -116.92 62.6887 20.8389 -104.943 -86.7135 399.575 PRESSAVG: 8257000 26.1365 45.2305 -34.7584 45.2305 0.119614 -25.1181 -34.7584 -25.1182 -5.72171 GPRESSAVG: 8257000 25.882 45.5158 -34.8732 44.8949 0.355753 -25.3418 -35.0921 -25.0267 -5.90519 TIMING: 8257000 CPU: 21716.3, 0.00260276/step Wall: 21716.3, 0.00260276/step, 1.26017 hours remaining, 208.992188 MB of memory in use. ENERGY: 8257000 618.6234 1817.9083 1681.7660 104.0028 -212929.5957 18628.0845 0.0000 0.0000 34631.3070 -155447.9037 300.3407 -190079.2107 -155349.7590 299.3394 124.4284 154.4898 560924.6095 6.8448 6.7775 PRESSURE: 8258000 38.0233 51.4578 17.0865 51.4569 -3.30334 -6.38242 17.0863 -6.3833 126.046 GPRESSURE: 8258000 60.6532 31.0814 36.3957 -6.75563 1.08383 -23.0841 25.2709 23.4302 206.59 PRESSAVG: 8258000 4.59683 27.5542 -5.11366 27.5541 -31.8359 7.6321 -5.11364 7.63208 24.6828 GPRESSAVG: 8258000 4.52933 27.5166 -4.9339 27.9187 -31.8257 7.87928 -4.8359 7.37479 24.8317 TIMING: 8258000 CPU: 21718.9, 0.00257622/step Wall: 21718.9, 0.00257622/step, 1.2466 hours remaining, 209.195312 MB of memory in use. ENERGY: 8258000 596.8312 1831.8422 1679.5982 108.6555 -212620.6020 18488.5509 0.0000 0.0000 34560.9454 -155354.1785 299.7304 -189915.1240 -155259.2020 298.9296 53.5886 89.4422 561909.0501 -0.8521 -0.8215 PRESSURE: 8259000 -136.15 104.714 0.50343 104.714 -198.718 -56.3014 0.503935 -56.3008 -211.047 GPRESSURE: 8259000 -99.7093 96.6717 -72.8882 55.4196 -169.33 5.63662 12.5092 -25.2229 -173.662 PRESSAVG: 8259000 30.8786 -1.77193 -35.782 -1.77192 -2.52585 38.9998 -35.782 38.9997 -31.2262 GPRESSAVG: 8259000 30.8944 -1.55186 -36.4058 -2.29726 -2.68967 38.6729 -35.2947 39.3383 -31.0863 TIMING: 8259000 CPU: 21721.5, 0.00257961/step Wall: 21721.5, 0.00257961/step, 1.24753 hours remaining, 209.195312 MB of memory in use. ENERGY: 8259000 597.7739 1740.3648 1701.9561 111.5160 -211887.9286 17911.2485 0.0000 0.0000 34552.6930 -155272.3763 299.6589 -189825.0693 -155177.3389 299.2212 -181.9717 -147.5673 561176.7271 -0.9578 -0.9605 PRESSURE: 8260000 73.1077 60.9437 -31.0556 60.9421 -8.92304 138.763 -31.0544 138.763 69.8609 GPRESSURE: 8260000 66.8617 37.9288 -122.888 67.0053 85.0243 91.6722 42.0025 120.809 83.8099 PRESSAVG: 8260000 -6.68049 16.4854 24.0563 16.4854 -1.30429 1.95584 24.0563 1.95588 26.0662 GPRESSAVG: 8260000 -6.85588 16.3222 24.5482 16.8683 -1.33721 2.20862 23.3965 1.4701 26.2198 TIMING: 8260000 CPU: 21724.1, 0.00258307/step Wall: 21724.1, 0.00258307/step, 1.24848 hours remaining, 209.195312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8260000 590.4336 1760.0826 1695.4516 101.0207 -212378.9517 18439.8912 0.0000 0.0000 34387.3222 -155404.7498 298.2247 -189792.0720 -155311.1310 299.5273 44.6818 78.5653 561301.5076 6.0271 6.0089 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8260000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8260000 WRITING COORDINATES TO RESTART FILE AT STEP 8260000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8260000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 21728.7 LDB: ============== END OF LOAD BALANCING =============== 21728.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21728.7 LDB: ============= START OF LOAD BALANCING ============== 21728.9 LDB: Largest compute 5795 load 0.023340 is 19.5% of average load 0.119559 LDB: Average compute 0.001340 is 1.1% of average load 0.119559 LDB: TIME 21728.9 LOAD: AVG 0.119559 MAX 0.169699 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.887 MB LDB: TIME 21728.9 LOAD: AVG 0.119559 MAX 0.169699 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.887 MB LDB: TIME 21728.9 LOAD: AVG 0.119559 MAX 0.169699 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.887 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21728.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21728.9 PRESSURE: 8261000 -213.885 -9.08774 33.4889 -9.0878 -358.796 41.0084 33.4889 41.0087 -99.6155 GPRESSURE: 8261000 -195.487 -47.07 -27.3952 10.6174 -357.636 60.2606 24.5827 22.8774 -32.8117 PRESSAVG: 8261000 -19.2768 -3.83663 -0.928863 -3.83666 27.8781 3.67689 -0.928908 3.67688 10.1704 GPRESSAVG: 8261000 -19.1856 -3.81643 -0.895272 -3.72123 28.3477 3.83028 -0.676253 3.91341 9.87584 TIMING: 8261000 CPU: 21727.3, 0.00327604/step Wall: 21727.3, 0.00327604/step, 1.58251 hours remaining, 208.769531 MB of memory in use. ENERGY: 8261000 592.1709 1790.9214 1708.7366 107.4013 -212143.0169 17835.9711 0.0000 0.0000 34553.9817 -155553.8340 299.6700 -190107.8156 -155455.6012 298.8818 -224.0989 -195.3117 561999.8912 6.2572 6.3460 PRESSURE: 8262000 -59.7228 -44.8398 102.146 -44.8402 -140.012 -80.7205 102.146 -80.721 26.0858 GPRESSURE: 8262000 -27.7836 -31.9865 88.7379 2.09922 -97.9685 -83.5339 27.1506 -47.1111 59.6593 PRESSAVG: 8262000 -10.0124 -14.646 -6.85428 -14.646 -12.0001 11.2725 -6.85429 11.2725 19.2365 GPRESSAVG: 8262000 -10.0825 -15.0068 -6.99799 -14.3118 -12.3908 10.8772 -6.64482 11.2176 19.6211 TIMING: 8262000 CPU: 21729.9, 0.00258749/step Wall: 21729.9, 0.00258749/step, 1.24918 hours remaining, 208.769531 MB of memory in use. ENERGY: 8262000 600.1370 1802.0561 1698.3178 98.8133 -212144.1558 18185.6961 0.0000 0.0000 34392.6059 -155366.5295 298.2705 -189759.1355 -155278.7666 299.1860 -57.8830 -22.0309 563725.7236 -0.9253 -0.9507 PRESSURE: 8263000 12.8456 0.665005 -23.2428 0.664976 -275.045 -128.887 -23.2421 -128.887 -84.1612 GPRESSURE: 8263000 45.0059 -53.6156 -75.2166 -29.1307 -264.315 -92.35 -109.112 -64.6386 -33.3356 PRESSAVG: 8263000 -31.9864 -21.2856 -22.0658 -21.2856 2.79542 20.3256 -22.0658 20.3256 31.134 GPRESSAVG: 8263000 -31.9483 -20.7138 -22.4499 -21.6007 2.87239 20.4418 -21.8936 20.5713 31.1233 TIMING: 8263000 CPU: 21732.5, 0.00258642/step Wall: 21732.5, 0.00258642/step, 1.24795 hours remaining, 208.769531 MB of memory in use. ENERGY: 8263000 651.5357 1778.5421 1708.9185 99.0206 -212199.9002 18239.8972 0.0000 0.0000 34583.3384 -155138.6478 299.9246 -189721.9861 -155044.3196 299.1368 -115.4534 -84.2150 562232.6498 0.6477 0.6825 PRESSURE: 8264000 -62.4529 -19.5724 90.173 -19.5729 -203.729 36.0075 90.1724 36.006 -78.0957 GPRESSURE: 8264000 -70.9461 -7.37462 13.7749 -9.96207 -148.761 22.2816 125.862 3.92578 -36.4705 PRESSAVG: 8264000 1.84416 -9.66833 2.08056 -9.66833 -8.37888 -9.01711 2.08054 -9.01713 -6.42673 GPRESSAVG: 8264000 1.64339 -9.81884 2.6581 -9.14791 -8.37619 -8.77901 1.60002 -9.01947 -6.35983 TIMING: 8264000 CPU: 21735.1, 0.00257957/step Wall: 21735.1, 0.00257957/step, 1.24393 hours remaining, 208.769531 MB of memory in use. ENERGY: 8264000 641.5034 1826.9820 1690.9063 100.5646 -212022.0758 18033.7289 0.0000 0.0000 34504.4000 -155223.9905 299.2401 -189728.3905 -155120.1600 299.8469 -114.7591 -85.3926 561818.3108 -4.3205 -4.3642 LDB: ============= START OF LOAD BALANCING ============== 21739 LDB: ============== END OF LOAD BALANCING =============== 21739 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21739 LDB: ============= START OF LOAD BALANCING ============== 21739.3 LDB: Largest compute 5839 load 0.023072 is 19.3% of average load 0.119582 LDB: Average compute 0.001339 is 1.1% of average load 0.119582 LDB: TIME 21739.3 LOAD: AVG 0.119582 MAX 0.167537 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.816 MB LDB: TIME 21739.3 LOAD: AVG 0.119582 MAX 0.167537 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.023 MB LDB: TIME 21739.3 LOAD: AVG 0.119582 MAX 0.167537 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.023 MB LDB: ============== END OF LOAD BALANCING =============== 21739.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21739.3 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8265000 WRITING COORDINATES TO RESTART FILE AT STEP 8265000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8265000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8265000 47.501 36.2138 89.8334 36.2136 109.761 -138.367 89.8344 -138.366 62.5963 GPRESSURE: 8265000 87.9659 -33.0067 194.293 5.64323 126.241 -233.405 81.8881 -67.1172 101.372 PRESSAVG: 8265000 9.08748 -1.60081 21.0208 -1.6008 -26.6407 13.5668 21.0208 13.5669 6.12964 GPRESSAVG: 8265000 9.3937 -2.02343 21.3536 -1.72819 -26.7189 13.7172 20.7041 13.6076 5.9082 TIMING: 8265000 CPU: 21737.7, 0.00262731/step Wall: 21737.7, 0.00262731/step, 1.26622 hours remaining, 208.675781 MB of memory in use. ENERGY: 8265000 610.2320 1803.7709 1715.0687 108.8265 -212778.0180 18311.7947 0.0000 0.0000 34706.3901 -155521.9350 300.9918 -190228.3251 -155429.6209 299.2703 73.2862 105.1928 560529.7129 -3.8079 -3.8057 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8265000 PRESSURE: 8266000 -106.544 61.378 -133.746 61.3782 -18.3202 -95.5566 -133.745 -95.5575 -16.1858 GPRESSURE: 8266000 -141.634 92.4993 -200.266 3.70989 47.4744 -109.959 -40.2892 -141.634 45.1207 PRESSAVG: 8266000 5.20815 3.73622 -22.3076 3.73624 -5.99201 -24.9916 -22.3076 -24.9915 -4.85771 GPRESSAVG: 8266000 4.83119 4.20763 -22.6065 3.35127 -5.90031 -25.2369 -21.9366 -24.7344 -4.66748 TIMING: 8266000 CPU: 21740.3, 0.00260796/step Wall: 21740.3, 0.00260796/step, 1.25617 hours remaining, 208.675781 MB of memory in use. ENERGY: 8266000 609.1287 1821.6944 1717.4328 92.2934 -212542.4680 18263.8593 0.0000 0.0000 34473.2050 -155564.8543 298.9695 -190038.0594 -155465.7736 298.8136 -47.0168 -16.3463 561993.8612 -1.8805 -1.9122 PRESSURE: 8267000 16.5353 17.1205 -37.3264 17.1197 13.2711 45.398 -37.3259 45.3985 158.723 GPRESSURE: 8267000 74.0044 20.7071 -34.8445 -21.6656 -1.10909 43.6225 75.5228 37.9113 205.144 PRESSAVG: 8267000 -22.625 17.6742 -7.40305 17.6742 49.668 -8.68156 -7.403 -8.68159 -2.54726 GPRESSAVG: 8267000 -22.317 17.1929 -7.25328 17.9432 49.5161 -8.673 -7.36211 -8.6293 -2.79556 TIMING: 8267000 CPU: 21742.9, 0.00259124/step Wall: 21742.9, 0.00259124/step, 1.2474 hours remaining, 208.675781 MB of memory in use. ENERGY: 8267000 595.1994 1827.5529 1697.5647 102.8077 -212383.6351 18374.5324 0.0000 0.0000 34417.4077 -155368.5704 298.4856 -189785.9782 -155282.8605 299.3755 62.8432 92.6798 562715.8212 8.1653 8.1345 PRESSURE: 8268000 84.7574 11.9101 4.33107 11.91 -19.1741 1.18542 4.33064 1.18668 343.358 GPRESSURE: 8268000 184.82 44.6551 -83.4451 -100.041 65.9614 25.5452 138.385 37.1951 255.323 PRESSAVG: 8268000 13.4929 17.8861 -18.656 17.8861 -3.84395 5.80016 -18.6559 5.8002 -3.9575 GPRESSAVG: 8268000 13.2992 18.2931 -18.8876 17.5965 -3.55099 5.62927 -18.9153 5.70016 -4.00949 TIMING: 8268000 CPU: 21745.5, 0.00258294/step Wall: 21745.5, 0.00258294/step, 1.24268 hours remaining, 208.675781 MB of memory in use. ENERGY: 8268000 600.5225 1816.0984 1715.6352 95.8662 -212474.1876 18369.4070 0.0000 0.0000 34383.1954 -155493.4631 298.1889 -189876.6584 -155408.7612 298.4256 136.3139 168.7016 560486.5476 1.8971 1.9129 LDB: ============= START OF LOAD BALANCING ============== 21749.4 LDB: ============== END OF LOAD BALANCING =============== 21749.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21749.4 LDB: ============= START OF LOAD BALANCING ============== 21749.7 LDB: Largest compute 5839 load 0.023741 is 19.8% of average load 0.119649 LDB: Average compute 0.001337 is 1.1% of average load 0.119649 LDB: TIME 21749.7 LOAD: AVG 0.119649 MAX 0.169558 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.043 MB LDB: TIME 21749.7 LOAD: AVG 0.119649 MAX 0.169558 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.105 MB LDB: TIME 21749.7 LOAD: AVG 0.119649 MAX 0.169558 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.105 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21749.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21749.7 PRESSURE: 8269000 227.531 -130.444 -66.2785 -130.444 5.8984 -9.59489 -66.2791 -9.5956 80.8511 GPRESSURE: 8269000 305.849 -180.766 -152.764 -55.4162 30.5168 -11.0664 26.6977 -53.0086 82.3815 PRESSAVG: 8269000 10.3657 11.852 20.1202 11.852 10.1967 -31.5324 20.1201 -31.5323 -10.8588 GPRESSAVG: 8269000 10.3825 11.8612 20.1027 11.9798 10.0445 -30.9775 20.4186 -31.5252 -10.6863 TIMING: 8269000 CPU: 21748.1, 0.0026018/step Wall: 21748.1, 0.0026018/step, 1.25103 hours remaining, 208.054688 MB of memory in use. ENERGY: 8269000 587.7834 1795.3492 1703.4770 93.0840 -212327.2444 18354.8992 0.0000 0.0000 34487.8019 -155304.8496 299.0961 -189792.6515 -155212.5784 298.8073 104.7601 139.5825 561954.8954 3.2346 3.2469 PRESSURE: 8270000 -15.7898 176.258 -50.4777 176.258 -302.238 -39.077 -50.4768 -39.0781 -11.2971 GPRESSURE: 8270000 32.8735 156.229 -183.425 212.38 -247.272 9.19886 36.9252 -77.5948 -14.4471 PRESSAVG: 8270000 -13.4667 -16.1714 4.40096 -16.1714 -16.347 -38.4387 4.40093 -38.4387 29.8161 GPRESSAVG: 8270000 -13.5366 -16.4021 4.68381 -16.0183 -16.1016 -38.7774 3.93773 -38.1515 29.5537 TIMING: 8270000 CPU: 21750.7, 0.00259214/step Wall: 21750.7, 0.00259214/step, 1.24567 hours remaining, 208.054688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8270000 633.6527 1835.4393 1688.3828 105.2615 -212342.9270 18200.3025 0.0000 0.0000 34595.5372 -155284.3510 300.0304 -189879.8882 -155188.1374 299.3719 -109.7750 -76.2819 560763.1426 0.0008 -0.0282 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8270000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8270000 WRITING COORDINATES TO RESTART FILE AT STEP 8270000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8270000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8271000 -206.189 4.3598 29.5666 4.35851 -17.3746 28.9452 29.5664 28.9454 -323.199 GPRESSURE: 8271000 -155.627 41.077 5.50409 16.2625 4.16002 -80.9486 99.0986 0.326581 -298.82 PRESSAVG: 8271000 -10.9573 -17.1152 -0.921704 -17.1152 0.138491 4.181 -0.921702 4.18103 27.6195 GPRESSAVG: 8271000 -10.8913 -16.9553 -1.21172 -17.5098 -0.243165 4.06465 -0.540734 4.01334 27.6746 TIMING: 8271000 CPU: 21753.4, 0.00266467/step Wall: 21753.4, 0.00266467/step, 1.27978 hours remaining, 208.179688 MB of memory in use. ENERGY: 8271000 600.2582 1779.0722 1678.5055 109.7950 -212233.7554 18046.9265 0.0000 0.0000 34644.0077 -155375.1904 300.4508 -190019.1981 -155278.8217 299.1854 -182.2540 -150.0957 562405.4717 5.6002 5.5134 PRESSURE: 8272000 -12.4105 -34.7323 111.202 -34.7326 89.2914 34.5623 111.201 34.5634 24.5435 GPRESSURE: 8272000 -15.8051 8.52309 190.719 16.3808 110.612 51.2206 146.906 123.833 106.17 PRESSAVG: 8272000 12.7847 -8.00156 -4.05357 -8.00155 -5.61374 -9.43187 -4.0536 -9.4319 7.4712 GPRESSAVG: 8272000 12.6482 -8.21186 -4.30602 -7.80058 -5.40829 -9.08024 -4.03344 -9.33949 7.607 TIMING: 8272000 CPU: 21756, 0.00260081/step Wall: 21756, 0.00260081/step, 1.24839 hours remaining, 208.179688 MB of memory in use. ENERGY: 8272000 645.3849 1822.8770 1695.5357 101.6397 -212784.6310 18408.5060 0.0000 0.0000 34405.0325 -155705.6552 298.3783 -190110.6877 -155614.4877 298.6949 33.8082 66.9923 559833.5757 4.8807 4.9490 LDB: ============= START OF LOAD BALANCING ============== 21759.9 LDB: ============== END OF LOAD BALANCING =============== 21759.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21759.9 LDB: ============= START OF LOAD BALANCING ============== 21760.2 LDB: Largest compute 5839 load 0.024365 is 20.4% of average load 0.119626 LDB: Average compute 0.001337 is 1.1% of average load 0.119626 LDB: TIME 21760.2 LOAD: AVG 0.119626 MAX 0.164889 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.07 MB LDB: TIME 21760.2 LOAD: AVG 0.119626 MAX 0.164889 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.074 MB LDB: TIME 21760.2 LOAD: AVG 0.119626 MAX 0.164889 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.074 MB LDB: ============== END OF LOAD BALANCING =============== 21760.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21760.2 PRESSURE: 8273000 -40.5169 37.3948 33.7661 37.3948 -107.343 -34.1651 33.7655 -34.1637 -157.492 GPRESSURE: 8273000 -6.34428 68.1703 73.4194 -3.23822 -80.2952 -41.2084 -46.1182 -105.324 -134.336 PRESSAVG: 8273000 39.7297 17.0372 -11.6497 17.0372 16.5438 8.65414 -11.6497 8.65416 -24.0809 GPRESSAVG: 8273000 39.7791 16.8878 -11.0699 17.2048 16.437 8.34222 -12.1984 8.52424 -24.0421 TIMING: 8273000 CPU: 21758.6, 0.00259609/step Wall: 21758.6, 0.00259609/step, 1.2454 hours remaining, 210.328125 MB of memory in use. ENERGY: 8273000 601.3632 1832.0375 1709.4770 104.6184 -212348.2459 18196.2126 0.0000 0.0000 34101.7088 -155802.8283 295.7477 -189904.5371 -155708.6693 298.5168 -101.7843 -73.6584 560625.7452 10.7309 10.7247 PRESSURE: 8274000 192.311 93.8308 213.658 93.831 -88.4169 -154.521 213.659 -154.52 -118.847 GPRESSURE: 8274000 247.51 103.302 175.168 116.797 -45.5802 -113.742 317.763 -214.473 -115.597 PRESSAVG: 8274000 23.3528 -17.0158 30.0337 -17.0158 7.73678 -12.3558 30.0337 -12.3559 -15.8697 GPRESSAVG: 8274000 23.7643 -17.2617 29.8516 -16.6351 7.52528 -12.0862 30.1551 -12.724 -15.9685 TIMING: 8274000 CPU: 21761.1, 0.00257874/step Wall: 21761.1, 0.00257874/step, 1.23636 hours remaining, 210.394531 MB of memory in use. ENERGY: 8274000 631.7536 1825.9825 1708.3457 102.0134 -212511.5042 18251.2196 0.0000 0.0000 34353.1647 -155639.0247 297.9285 -189992.1894 -155548.7569 298.3717 -4.9843 28.7776 560536.3185 5.0733 5.1070 PRESSURE: 8275000 -249.989 -48.5052 -18.2469 -48.5051 -25.3411 12.7948 -18.2477 12.7954 -36.812 GPRESSURE: 8275000 -251.318 -48.4133 -56.5927 -47.2539 35.7059 1.11921 -0.895483 106.134 -1.50673 PRESSAVG: 8275000 -1.36839 7.1293 2.18983 7.12931 11.8256 4.5577 2.18983 4.5577 -8.63482 GPRESSAVG: 8275000 -1.36687 7.60088 2.29278 6.4715 12.1269 4.24284 2.35164 4.84922 -8.71939 TIMING: 8275000 CPU: 21763.7, 0.00257349/step Wall: 21763.7, 0.00257349/step, 1.23313 hours remaining, 210.394531 MB of memory in use. ENERGY: 8275000 616.0794 1812.4588 1732.3656 112.8109 -212250.3273 18141.6748 0.0000 0.0000 34142.2600 -155692.6778 296.0994 -189834.9378 -155598.0485 298.4746 -104.0473 -72.3730 561263.9160 0.6075 0.6802 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8275000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8275000 WRITING COORDINATES TO RESTART FILE AT STEP 8275000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8275000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8276000 -67.4735 -34.7249 192.777 -34.7251 -89.3029 8.95196 192.777 8.95112 -60.4172 GPRESSURE: 8276000 -6.2362 -35.2354 228.904 19.1522 -84.7437 -66.5457 160.422 8.57276 -28.6206 PRESSAVG: 8276000 8.48208 -6.28932 3.07635 -6.28935 11.9427 11.8814 3.07635 11.8814 -4.94391 GPRESSAVG: 8276000 8.64493 -6.42316 3.20007 -6.14671 11.8277 12.1057 3.14213 11.7373 -4.70958 TIMING: 8276000 CPU: 21766.3, 0.00263266/step Wall: 21766.3, 0.00263266/step, 1.26075 hours remaining, 210.519531 MB of memory in use. ENERGY: 8276000 571.2982 1823.6138 1722.8519 98.4155 -212040.3243 18188.8747 0.0000 0.0000 34756.1945 -154879.0757 301.4237 -189635.2702 -154785.6261 299.8241 -72.3979 -39.8668 564145.6759 5.1603 5.2543 LDB: ============= START OF LOAD BALANCING ============== 21770.3 LDB: ============== END OF LOAD BALANCING =============== 21770.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21770.3 LDB: ============= START OF LOAD BALANCING ============== 21770.5 LDB: Largest compute 5839 load 0.024202 is 20.2% of average load 0.119660 LDB: Average compute 0.001340 is 1.1% of average load 0.119660 LDB: TIME 21770.5 LOAD: AVG 0.11966 MAX 0.167202 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.559 MB LDB: TIME 21770.5 LOAD: AVG 0.11966 MAX 0.167202 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.766 MB LDB: TIME 21770.5 LOAD: AVG 0.11966 MAX 0.167202 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.766 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21770.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21770.5 PRESSURE: 8277000 -264.26 -67.6192 173.276 -67.6198 10.5538 39.0425 173.277 39.0433 -17.519 GPRESSURE: 8277000 -219.17 -128.566 59.8388 -59.4251 -4.68809 16.341 188.173 58.4702 57.4163 PRESSAVG: 8277000 -20.8202 -1.45279 2.18248 -1.4528 2.1972 9.34708 2.1825 9.3471 28.5002 GPRESSAVG: 8277000 -20.8036 -1.7332 1.76333 -1.47587 1.97628 9.52821 1.88627 9.25592 28.4349 TIMING: 8277000 CPU: 21768.9, 0.00258836/step Wall: 21768.9, 0.00258836/step, 1.23882 hours remaining, 208.054688 MB of memory in use. ENERGY: 8277000 594.9132 1769.8853 1694.6111 100.5442 -211928.1548 18247.2740 0.0000 0.0000 34529.1253 -154991.8017 299.4545 -189520.9270 -154897.4384 299.8933 -90.4085 -55.4804 563719.7861 3.2924 3.2025 PRESSURE: 8278000 74.286 0.896027 11.9149 0.895306 -29.7969 95.6126 11.9147 95.6124 155.903 GPRESSURE: 8278000 108.039 55.9602 55.5578 -76.7436 -67.3945 22.406 35.7963 111.55 257.263 PRESSAVG: 8278000 -30.2262 -16.7316 5.0455 -16.7316 -9.21601 -23.4943 5.04549 -23.4943 40.1665 GPRESSAVG: 8278000 -30.4662 -16.5186 4.84921 -16.737 -9.05316 -23.957 5.22601 -23.2794 40.1064 TIMING: 8278000 CPU: 21771.5, 0.0025923/step Wall: 21771.5, 0.0025923/step, 1.23998 hours remaining, 208.296875 MB of memory in use. ENERGY: 8278000 589.4727 1798.3526 1706.4933 109.7451 -212105.3491 18239.9851 0.0000 0.0000 34611.0507 -155050.2495 300.1650 -189661.3003 -154954.2463 299.9673 66.7973 99.3026 562546.0804 0.2414 0.1957 PRESSURE: 8279000 15.0989 -40.0976 -66.1584 -40.0973 -206.38 42.2668 -66.1593 42.2648 -253.95 GPRESSURE: 8279000 69.869 47.1719 -105.328 -11.5563 -171.694 102.378 -98.1236 -30.1192 -238.665 PRESSAVG: 8279000 12.2064 -27.355 20.7968 -27.355 -20.5319 -29.1986 20.7967 -29.1987 7.87076 GPRESSAVG: 8279000 12.1875 -27.0995 20.6036 -27.3314 -20.3958 -29.0683 20.8533 -29.1591 7.62423 TIMING: 8279000 CPU: 21774.1, 0.00258505/step Wall: 21774.1, 0.00258505/step, 1.2358 hours remaining, 208.500000 MB of memory in use. ENERGY: 8279000 587.6521 1778.6948 1690.5593 102.6797 -211961.0902 18102.8370 0.0000 0.0000 34539.2332 -155159.4341 299.5421 -189698.6673 -155058.4282 299.8948 -148.4104 -113.4964 564597.8518 -0.1516 -0.1947 PRESSURE: 8280000 -88.4292 -54.22 105.865 -54.2191 61.9772 -20.2355 105.864 -20.2354 -146.548 GPRESSURE: 8280000 -37.0113 -170.315 218.009 57.808 114.412 57.1291 60.9141 -47.1938 -135.789 PRESSAVG: 8280000 -36.6982 8.47086 24.5724 8.47086 41.4434 -4.34293 24.5724 -4.34294 -17.0902 GPRESSAVG: 8280000 -36.4323 8.26928 24.8469 8.55349 41.2341 -3.76467 24.3082 -4.37284 -16.8948 TIMING: 8280000 CPU: 21776.7, 0.00257164/step Wall: 21776.7, 0.00257164/step, 1.22867 hours remaining, 208.500000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8280000 615.8044 1827.0646 1726.9613 99.4627 -212340.3071 18130.8541 0.0000 0.0000 34403.1946 -155536.9652 298.3623 -189940.1598 -155439.8056 299.1294 -57.6668 -19.4628 560200.2443 -4.1150 -4.0310 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8280000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8280000 WRITING COORDINATES TO RESTART FILE AT STEP 8280000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8280000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 21781.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 21781.9 LDB: =============== DONE WITH MIGRATION ================ 21781.9 LDB: ============= START OF LOAD BALANCING ============== 21782.1 LDB: Largest compute 5839 load 0.023806 is 19.9% of average load 0.119730 LDB: Average compute 0.001343 is 1.1% of average load 0.119730 LDB: TIME 21782.1 LOAD: AVG 0.11973 MAX 0.163672 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.586 MB LDB: TIME 21782.1 LOAD: AVG 0.11973 MAX 0.163672 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.789 MB LDB: TIME 21782.1 LOAD: AVG 0.11973 MAX 0.163672 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.789 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21782.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21782.1 PRESSURE: 8281000 -105.435 -100.923 66.0838 -100.922 -228.681 -33.3734 66.0835 -33.3732 -99.8264 GPRESSURE: 8281000 -77.9303 -26.2555 30.5281 -139.979 -163.342 -43.1228 42.1071 1.88715 -92.2229 PRESSAVG: 8281000 0.833721 21.351 11.3361 21.351 13.5089 -9.5485 11.3361 -9.54844 -20.7388 GPRESSAVG: 8281000 1.00887 20.9586 11.0869 21.2591 13.2774 -9.96983 11.4657 -9.22718 -20.762 TIMING: 8281000 CPU: 21780.5, 0.00385172/step Wall: 21780.5, 0.00385172/step, 1.8392 hours remaining, 208.000000 MB of memory in use. ENERGY: 8281000 585.4042 1820.2035 1715.4278 103.2492 -212255.2845 18066.9380 0.0000 0.0000 34350.2458 -155613.8160 297.9031 -189964.0617 -155511.2315 298.5031 -144.6472 -111.1652 560893.7424 -2.1321 -2.1586 PRESSURE: 8282000 6.80411 -78.28 128.177 -78.2792 -180.875 78.6772 128.176 78.6776 -259.991 GPRESSURE: 8282000 -21.9937 -99.8816 142.307 -69.2354 -142.093 84.7573 155.66 5.14592 -182.33 PRESSAVG: 8282000 14.9414 -27.0558 -8.42622 -27.0558 -10.2747 8.05452 -8.4262 8.05452 -0.00976324 GPRESSAVG: 8282000 14.4232 -26.7611 -8.19002 -26.9991 -10.1214 8.17073 -8.38624 8.02192 0.0257322 TIMING: 8282000 CPU: 21783.1, 0.00257095/step Wall: 21783.1, 0.00257095/step, 1.22691 hours remaining, 208.203125 MB of memory in use. ENERGY: 8282000 627.3448 1795.4955 1712.5771 94.7727 -212485.2544 18196.9618 0.0000 0.0000 34273.9416 -155784.1609 297.2414 -190058.1025 -155687.8287 298.2836 -144.6872 -115.4723 562141.9389 1.5523 1.4425 PRESSURE: 8283000 -334.141 79.4547 19.508 79.4544 -32.5378 60.4321 19.5099 60.4323 61.2409 GPRESSURE: 8283000 -280.703 173.921 34.0942 67.0359 -22.5177 66.7716 -18.3232 89.5582 96.8855 PRESSAVG: 8283000 -15.5079 15.4651 -28.3226 15.4651 12.4692 -10.3828 -28.3225 -10.3828 -7.27673 GPRESSAVG: 8283000 -15.3103 15.3771 -28.7923 14.8746 12.7717 -10.7268 -28.4744 -10.2333 -7.57251 TIMING: 8283000 CPU: 21785.7, 0.00257631/step Wall: 21785.7, 0.00257631/step, 1.22875 hours remaining, 208.273438 MB of memory in use. ENERGY: 8283000 610.5796 1819.6455 1685.3081 96.8622 -212583.1339 18188.5833 0.0000 0.0000 34541.2460 -155640.9092 299.5596 -190182.1552 -155550.9678 298.2733 -101.8125 -68.7786 561504.5445 -3.4385 -3.3704 PRESSURE: 8284000 -227.836 -104.458 26.608 -104.459 -222.623 9.42302 26.607 9.42368 100.754 GPRESSURE: 8284000 -176.259 -145.765 -7.52452 -35.3446 -137.785 96.1379 48.8966 -88.8702 69.5793 PRESSAVG: 8284000 -5.13457 22.6131 -25.9523 22.6131 -9.69715 9.01264 -25.9523 9.01264 31.2318 GPRESSAVG: 8284000 -5.01176 22.6917 -25.905 22.7961 -9.54716 9.30791 -25.7535 8.82116 31.127 TIMING: 8284000 CPU: 21788.3, 0.0025728/step Wall: 21788.3, 0.0025728/step, 1.22637 hours remaining, 208.273438 MB of memory in use. ENERGY: 8284000 586.9740 1819.2206 1709.2356 96.7069 -212331.5977 18121.7864 0.0000 0.0000 34461.6322 -155536.0420 298.8691 -189997.6742 -155443.5373 298.4402 -116.5684 -81.4883 562716.1379 5.4667 5.5227 LDB: ============= START OF LOAD BALANCING ============== 21792.2 LDB: ============== END OF LOAD BALANCING =============== 21792.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21792.2 LDB: ============= START OF LOAD BALANCING ============== 21792.5 LDB: Largest compute 5839 load 0.023956 is 20.0% of average load 0.119764 LDB: Average compute 0.001339 is 1.1% of average load 0.119764 LDB: TIME 21792.5 LOAD: AVG 0.119764 MAX 0.166655 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.816 MB LDB: TIME 21792.5 LOAD: AVG 0.119764 MAX 0.166655 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.023 MB LDB: TIME 21792.5 LOAD: AVG 0.119764 MAX 0.166655 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.023 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21792.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21792.5 PRESSURE: 8285000 22.1615 68.431 -52.7184 68.4307 -74.8244 -30.192 -52.7176 -30.1917 211.698 GPRESSURE: 8285000 102.095 14.675 -102.693 205.158 -47.4713 -144.139 -96.768 -164.492 198.229 PRESSAVG: 8285000 -5.31345 -6.10949 -10.7739 -6.10948 -1.38769 -10.6589 -10.7739 -10.6589 17.3835 GPRESSAVG: 8285000 -5.19233 -5.38406 -10.5968 -5.99121 -1.65661 -10.8203 -11.0552 -10.8811 17.4603 TIMING: 8285000 CPU: 21790.9, 0.0025929/step Wall: 21790.9, 0.0025929/step, 1.23523 hours remaining, 207.816406 MB of memory in use. ENERGY: 8285000 593.7107 1776.4832 1684.0771 100.7708 -212904.6523 18430.2756 0.0000 0.0000 34277.0340 -156042.3009 297.2682 -190319.3349 -155953.2594 297.7489 53.0119 84.2842 560462.3470 3.5608 3.5371 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8285000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8285000 WRITING COORDINATES TO RESTART FILE AT STEP 8285000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8285000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8286000 -140.893 225.667 59.0948 225.668 -46.2841 87.6808 59.0949 87.6808 -159.06 GPRESSURE: 8286000 -136.983 225.598 48.6163 208.601 -2.98723 65.8149 89.3895 75.4222 -98.195 PRESSAVG: 8286000 -30.3083 10.8121 -20.703 10.8122 33.893 -10.4488 -20.703 -10.4488 16.713 GPRESSAVG: 8286000 -30.2106 10.3314 -20.5162 10.6133 33.9504 -10.887 -20.6999 -10.4408 17.0153 TIMING: 8286000 CPU: 21793.5, 0.00263634/step Wall: 21793.5, 0.00263634/step, 1.25519 hours remaining, 208.039062 MB of memory in use. ENERGY: 8286000 586.0453 1818.0653 1686.5643 103.1295 -212506.6210 18039.4546 0.0000 0.0000 34424.9726 -155848.3895 298.5512 -190273.3621 -155757.2521 298.2637 -115.4123 -79.3883 560525.1306 6.7659 6.9184 PRESSURE: 8287000 -13.6533 10.0536 3.25291 10.0544 51.8184 -24.4321 3.2522 -24.4312 269.888 GPRESSURE: 8287000 -7.97263 -82.2765 -46.6268 51.0888 99.8831 -1.46792 13.1911 -63.3385 322.628 PRESSAVG: 8287000 -20.5313 13.5166 -10.877 13.5166 -24.2805 -9.25581 -10.877 -9.25584 45.0594 GPRESSAVG: 8287000 -20.6545 13.5669 -11.3889 13.2754 -24.0286 -9.11633 -10.6983 -8.96244 44.9756 TIMING: 8287000 CPU: 21796.1, 0.00257064/step Wall: 21796.1, 0.00257064/step, 1.2232 hours remaining, 208.039062 MB of memory in use. ENERGY: 8287000 594.7994 1797.2571 1710.0351 100.5056 -212479.1697 18431.8615 0.0000 0.0000 34409.8561 -155434.8549 298.4201 -189844.7110 -155342.3262 298.1397 102.6843 138.1796 561826.4934 0.0825 0.0975 PRESSURE: 8288000 -124.307 154.726 92.1395 154.726 35.9097 108.198 92.1403 108.198 55.2311 GPRESSURE: 8288000 -120.495 205.66 76.0217 234.522 104.213 138.168 137.129 18.7556 89.8079 PRESSAVG: 8288000 -4.65907 6.58963 4.83971 6.58963 27.2522 -40.7317 4.83971 -40.7316 -25.8788 GPRESSAVG: 8288000 -4.68489 6.38455 5.23793 7.24576 27.3865 -40.6267 4.63745 -40.6255 -25.7635 TIMING: 8288000 CPU: 21798.6, 0.00257104/step Wall: 21798.6, 0.00257104/step, 1.22267 hours remaining, 208.039062 MB of memory in use. ENERGY: 8288000 691.0055 1808.0735 1716.2968 90.3774 -212317.8144 18226.7322 0.0000 0.0000 34670.8364 -155114.4927 300.6835 -189785.3291 -155025.2298 299.2684 -11.0555 24.5085 562080.2657 -1.0952 -1.0206 LDB: ============= START OF LOAD BALANCING ============== 21802.6 LDB: ============== END OF LOAD BALANCING =============== 21802.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21802.6 LDB: ============= START OF LOAD BALANCING ============== 21802.8 LDB: Largest compute 5795 load 0.024541 is 20.5% of average load 0.119631 LDB: Average compute 0.001339 is 1.1% of average load 0.119631 LDB: TIME 21802.8 LOAD: AVG 0.119631 MAX 0.166568 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.598 MB LDB: TIME 21802.8 LOAD: AVG 0.119631 MAX 0.166568 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.617 MB LDB: TIME 21802.8 LOAD: AVG 0.119631 MAX 0.166568 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.617 MB LDB: ============== END OF LOAD BALANCING =============== 21802.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21802.8 PRESSURE: 8289000 25.5336 57.3807 -31.9146 57.3816 -58.4258 -232.839 -31.9151 -232.839 -102.389 GPRESSURE: 8289000 38.3547 109.063 31.0938 72.0068 -20.1597 -223.436 -61.7766 -156.934 -64.7529 PRESSAVG: 8289000 -10.0401 48.407 9.72704 48.407 29.7539 12.7966 9.72699 12.7966 -6.21125 GPRESSAVG: 8289000 -9.73017 48.5379 9.4498 48.0014 29.5756 13.1183 9.60114 12.7034 -6.22152 TIMING: 8289000 CPU: 21801.2, 0.00258146/step Wall: 21801.2, 0.00258146/step, 1.22691 hours remaining, 208.566406 MB of memory in use. ENERGY: 8289000 584.5647 1833.8275 1684.2466 87.9049 -211848.3455 18080.5191 0.0000 0.0000 34334.2431 -155243.0397 297.7644 -189577.2828 -155156.4962 300.1971 -45.0938 -15.5193 562275.3398 4.5009 4.5413 PRESSURE: 8290000 -293.382 -76.9929 -66.7826 -76.9928 -48.7878 -24.5491 -66.7825 -24.5496 -328.173 GPRESSURE: 8290000 -278.604 -69.9943 -18.3655 -93.8825 -27.8843 21.3699 -92.089 -84.0008 -261.987 PRESSAVG: 8290000 9.28272 13.9894 -24.1244 13.9894 -10.7499 4.59651 -24.1244 4.59647 9.46456 GPRESSAVG: 8290000 9.49755 13.6947 -24.0415 14.389 -10.7833 4.20567 -23.8869 5.08121 9.31594 TIMING: 8290000 CPU: 21803.8, 0.00257534/step Wall: 21803.8, 0.00257534/step, 1.22329 hours remaining, 208.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8290000 589.0515 1787.0927 1717.2316 100.6012 -212399.4447 17973.8584 0.0000 0.0000 34665.0226 -155566.5865 300.6331 -190231.6091 -155479.9808 299.1829 -223.4476 -189.4919 562284.2967 2.6658 2.6767 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8290000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8290000 WRITING COORDINATES TO RESTART FILE AT STEP 8290000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8290000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8291000 179.399 -87.0851 -33.2467 -87.0865 68.1766 191.566 -33.2465 191.565 101.812 GPRESSURE: 8291000 218.674 -58.7896 -80.9076 24.2684 19.789 178.253 46.1738 161.838 218.106 PRESSAVG: 8291000 -9.93809 -10.494 -9.76051 -10.4941 19.5403 17.1958 -9.76053 17.1958 -18.6378 GPRESSAVG: 8291000 -10.2556 -10.4889 -9.83787 -10.3122 19.4554 16.8373 -10.0789 16.9677 -18.3323 TIMING: 8291000 CPU: 21806.4, 0.00263859/step Wall: 21806.4, 0.00263859/step, 1.2526 hours remaining, 208.566406 MB of memory in use. ENERGY: 8291000 572.9527 1803.7688 1710.6705 92.8785 -212838.5143 18533.9594 0.0000 0.0000 34571.5363 -155552.7482 299.8223 -190124.2845 -155462.4465 298.0153 116.4625 152.1896 561286.5335 -3.0119 -3.0442 PRESSURE: 8292000 -78.5697 103.047 68.0322 103.047 -79.547 184.641 68.0315 184.641 183.189 GPRESSURE: 8292000 -46.3447 182.385 -56.3332 128.914 -29.5161 192.211 187.788 177.834 190.176 PRESSAVG: 8292000 0.749247 -11.4814 22.4002 -11.4814 27.6695 1.91723 22.4002 1.9172 3.6217 GPRESSAVG: 8292000 0.911941 -11.2581 22.8326 -11.8078 27.5818 2.45226 22.4251 1.76425 3.37654 TIMING: 8292000 CPU: 21809, 0.0025774/step Wall: 21809, 0.0025774/step, 1.22283 hours remaining, 208.566406 MB of memory in use. ENERGY: 8292000 617.7182 1738.5591 1688.8896 100.7294 -212890.9278 18427.4547 0.0000 0.0000 34430.9642 -155886.6125 298.6032 -190317.5768 -155787.6936 297.9933 8.3574 38.1050 560572.3676 10.6801 10.6234 LDB: ============= START OF LOAD BALANCING ============== 21812.9 LDB: ============== END OF LOAD BALANCING =============== 21812.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21812.9 LDB: ============= START OF LOAD BALANCING ============== 21813.2 LDB: Largest compute 5795 load 0.023080 is 19.3% of average load 0.119639 LDB: Average compute 0.001332 is 1.1% of average load 0.119639 LDB: TIME 21813.2 LOAD: AVG 0.119639 MAX 0.166267 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.082 MB LDB: TIME 21813.2 LOAD: AVG 0.119639 MAX 0.166267 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.199 MB LDB: TIME 21813.2 LOAD: AVG 0.119639 MAX 0.166267 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.199 MB LDB: ============== END OF LOAD BALANCING =============== 21813.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21813.2 PRESSURE: 8293000 300.316 -26.0983 23.8215 -26.0986 215.303 69.563 23.8214 69.5639 201.779 GPRESSURE: 8293000 311.439 -11.4859 60.0497 -3.26044 260.498 67.0603 2.39665 84.265 236.976 PRESSAVG: 8293000 -3.50589 10.794 1.27749 10.794 -0.95221 1.92462 1.27747 1.92464 11.4971 GPRESSAVG: 8293000 -3.82732 10.3771 0.730751 10.8912 -0.959947 1.40349 1.57503 2.44607 11.5623 TIMING: 8293000 CPU: 21811.6, 0.00259098/step Wall: 21811.6, 0.00259098/step, 1.22856 hours remaining, 207.250000 MB of memory in use. ENERGY: 8293000 587.7764 1753.0921 1732.5755 101.3138 -213068.5282 18705.7413 0.0000 0.0000 34523.1458 -155664.8833 299.4026 -190188.0292 -155567.8458 298.5277 239.1327 269.6376 560005.3448 2.3463 2.2583 PRESSURE: 8294000 -45.1072 20.3261 -109.753 20.3252 -21.018 -0.76932 -109.752 -0.76827 49.2288 GPRESSURE: 8294000 -34.1688 4.93232 -137.405 57.4385 6.88336 38.2711 -45.3885 38.2282 113.81 PRESSAVG: 8294000 5.91133 11.9684 -34.4499 11.9684 23.0058 12.5036 -34.4499 12.5036 -7.64625 GPRESSAVG: 8294000 5.8853 12.2026 -33.8625 11.9703 23.0417 12.9059 -34.5553 12.0259 -7.61719 TIMING: 8294000 CPU: 21814.2, 0.00256824/step Wall: 21814.2, 0.00256824/step, 1.21706 hours remaining, 207.250000 MB of memory in use. ENERGY: 8294000 613.6011 1758.0380 1741.8636 112.9185 -212677.5586 18395.7435 0.0000 0.0000 34328.3500 -155727.0439 297.7133 -190055.3938 -155628.3474 298.2553 -5.6321 28.8414 561670.7404 7.0903 7.1033 PRESSURE: 8295000 -111.41 -3.51528 68.5036 -3.51516 -267.623 146.754 68.5041 146.756 6.1322 GPRESSURE: 8295000 -110.534 -18.1863 45.4114 72.0051 -256.475 140.013 94.907 83.6808 80.0249 PRESSAVG: 8295000 -12.5966 5.17084 21.2151 5.17082 2.40401 5.28809 21.2151 5.28814 11.9874 GPRESSAVG: 8295000 -12.4255 5.30731 20.3699 4.87914 2.11563 5.2763 21.6964 5.03338 12.0395 TIMING: 8295000 CPU: 21816.7, 0.00256824/step Wall: 21816.7, 0.00256824/step, 1.21635 hours remaining, 207.250000 MB of memory in use. ENERGY: 8295000 616.2240 1778.4406 1732.1230 99.2409 -212311.3187 18253.1607 0.0000 0.0000 34464.1596 -155367.9698 298.8911 -189832.1294 -155268.7405 298.5290 -124.3005 -95.6614 564221.7360 0.5983 0.5765 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8295000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8295000 WRITING COORDINATES TO RESTART FILE AT STEP 8295000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8295000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8296000 -62.7255 -16.4462 43.1713 -16.4468 -243.615 37.9899 43.1708 37.9903 -116.675 GPRESSURE: 8296000 -50.3033 23.1418 83.4999 3.08779 -200.517 55.3622 41.8846 24.1808 -80.0942 PRESSAVG: 8296000 0.105037 0.383486 17.7623 0.383464 0.954026 -4.31089 17.7623 -4.31084 7.38715 GPRESSAVG: 8296000 0.252074 0.326505 18.2191 0.720002 1.09911 -4.07649 17.5196 -4.31298 7.16709 TIMING: 8296000 CPU: 21819.5, 0.00276705/step Wall: 21819.5, 0.00276705/step, 1.30974 hours remaining, 207.250000 MB of memory in use. ENERGY: 8296000 585.5994 1814.6426 1721.1509 105.1490 -212248.0967 18101.0591 0.0000 0.0000 34556.6267 -155363.8690 299.6930 -189920.4958 -155278.3961 298.9379 -141.0050 -110.3047 565043.1350 2.8154 2.8394 LDB: ============= START OF LOAD BALANCING ============== 21823.4 LDB: ============== END OF LOAD BALANCING =============== 21823.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21823.4 LDB: ============= START OF LOAD BALANCING ============== 21823.7 LDB: Largest compute 5839 load 0.024049 is 20.1% of average load 0.119694 LDB: Average compute 0.001333 is 1.1% of average load 0.119694 LDB: TIME 21823.7 LOAD: AVG 0.119694 MAX 0.167944 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.84 MB LDB: TIME 21823.7 LOAD: AVG 0.119694 MAX 0.167944 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.043 MB LDB: TIME 21823.7 LOAD: AVG 0.119694 MAX 0.167944 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.043 MB LDB: ============== END OF LOAD BALANCING =============== 21823.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21823.7 PRESSURE: 8297000 198.789 -23.4493 13.1753 -23.45 -205.387 -26.2655 13.1749 -26.2656 -139.137 GPRESSURE: 8297000 240.626 -42.69 28.4097 -14.6017 -141.573 9.42016 -35.6259 -50.8716 -141.77 PRESSAVG: 8297000 -0.120311 -28.6951 7.34142 -28.6951 40.3091 -0.824054 7.3414 -0.82408 -16.9836 GPRESSAVG: 8297000 -0.41854 -28.8632 7.26059 -28.9796 40.6187 -0.720441 7.36012 -0.955282 -16.9421 TIMING: 8297000 CPU: 21822.1, 0.00259229/step Wall: 21822.1, 0.00259229/step, 1.2263 hours remaining, 207.871094 MB of memory in use. ENERGY: 8297000 599.2668 1859.8971 1721.9147 101.2783 -212179.8998 18079.3579 0.0000 0.0000 34620.1093 -155198.0756 300.2435 -189818.1849 -155108.2273 299.4932 -48.5783 -14.2394 562273.6893 7.7351 7.7527 PRESSURE: 8298000 -37.9415 91.5207 38.0983 91.5215 -43.7542 40.5116 38.0975 40.5125 97.1723 GPRESSURE: 8298000 14.9384 79.6377 79.0334 96.4495 -51.844 39.7807 60.3338 12.5808 170.111 PRESSAVG: 8298000 14.4119 -8.27578 -7.90587 -8.27583 6.02124 1.209 -7.90588 1.20898 -4.61164 GPRESSAVG: 8298000 14.5519 -8.15873 -8.21379 -8.27124 5.83263 0.670491 -7.736 1.53608 -4.57511 TIMING: 8298000 CPU: 21824.7, 0.00257414/step Wall: 21824.7, 0.00257414/step, 1.217 hours remaining, 207.886719 MB of memory in use. ENERGY: 8298000 623.6157 1819.3235 1711.0291 107.6010 -212670.6440 18424.0785 0.0000 0.0000 34542.6658 -155442.3305 299.5719 -189984.9963 -155352.5025 299.5574 5.1589 44.4018 561640.2448 5.2738 5.2698 PRESSURE: 8299000 -176.953 -35.119 87.6523 -35.1194 56.6318 153.58 87.6524 153.58 64.0932 GPRESSURE: 8299000 -188.573 -41.8649 4.25182 -40.6289 140.546 56.0198 102.443 177.611 75.3009 PRESSAVG: 8299000 -7.14196 5.50603 39.5284 5.50603 -4.06216 2.54662 39.5284 2.54661 5.26507 GPRESSAVG: 8299000 -7.21146 5.34758 39.2802 5.83218 -3.82633 2.88507 39.2615 2.67189 4.93775 TIMING: 8299000 CPU: 21827.2, 0.00257596/step Wall: 21827.2, 0.00257596/step, 1.21714 hours remaining, 207.886719 MB of memory in use. ENERGY: 8299000 581.1686 1770.9423 1710.6025 110.4426 -212010.0463 18097.2136 0.0000 0.0000 34702.2195 -155037.4572 300.9556 -189739.6768 -154945.2744 299.0575 -18.7426 9.0915 563766.1672 -1.9797 -2.0333 PRESSURE: 8300000 88.5061 -7.30848 -11.8044 -7.30887 -100.71 -105.883 -11.8041 -105.884 -138.178 GPRESSURE: 8300000 149.439 -3.74549 -19.9477 14.7651 -105.609 -96.1881 17.6201 -106.16 -99.3362 PRESSAVG: 8300000 -29.0785 -18.7257 4.23385 -18.7257 29.679 -7.83432 4.23387 -7.83436 -5.50275 GPRESSAVG: 8300000 -28.9215 -18.5663 4.80558 -18.6863 29.3968 -7.83847 4.14322 -7.68961 -5.35426 TIMING: 8300000 CPU: 21829.8, 0.00256569/step Wall: 21829.8, 0.00256569/step, 1.21158 hours remaining, 207.886719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8300000 636.9535 1798.2172 1745.8549 106.2677 -212452.8963 18398.6977 0.0000 0.0000 34616.0464 -155150.8589 300.2083 -189766.9053 -155055.1469 299.4709 -50.1275 -18.5021 561569.1559 -1.6341 -1.6263 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8300000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8300000 WRITING COORDINATES TO RESTART FILE AT STEP 8300000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8300000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 21833.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 21833.8 LDB: =============== DONE WITH MIGRATION ================ 21833.8 LDB: ============= START OF LOAD BALANCING ============== 21834.1 LDB: Largest compute 5795 load 0.024024 is 20.1% of average load 0.119677 LDB: Average compute 0.001330 is 1.1% of average load 0.119677 LDB: TIME 21834.1 LOAD: AVG 0.119677 MAX 0.169447 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.168 MB LDB: TIME 21834.1 LOAD: AVG 0.119677 MAX 0.169447 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.375 MB LDB: TIME 21834.1 LOAD: AVG 0.119677 MAX 0.169447 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.375 MB LDB: ============== END OF LOAD BALANCING =============== 21834.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21834.1 PRESSURE: 8301000 53.5973 6.47767 -29.4918 6.47819 -37.5027 17.5638 -29.4919 17.565 -97.2878 GPRESSURE: 8301000 99.2663 62.9678 25.1597 -57.786 -49.0902 24.3589 -64.2137 47.7823 -23.1921 PRESSAVG: 8301000 -22.9238 -13.0313 -16.3702 -13.0313 19.4028 -16.0644 -16.3701 -16.0644 14.9502 GPRESSAVG: 8301000 -23.1678 -13.0114 -16.4921 -13.1038 19.6159 -16.2995 -15.8693 -15.9637 14.9647 TIMING: 8301000 CPU: 21832.5, 0.00268172/step Wall: 21832.5, 0.00268172/step, 1.26562 hours remaining, 209.011719 MB of memory in use. ENERGY: 8301000 607.5933 1786.5882 1707.7598 109.5473 -211989.9252 18078.9228 0.0000 0.0000 34670.6714 -155028.8424 300.6820 -189699.5138 -154934.3501 300.1329 -27.0644 8.9946 561025.5379 3.8097 3.8042 PRESSURE: 8302000 -53.1363 94.7767 -24.7692 94.776 41.3255 -44.2218 -24.7699 -44.2218 272.5 GPRESSURE: 8302000 -21.7956 2.44693 -62.2175 32.1134 129.972 -82.9211 -78.7007 -84.5311 255.577 PRESSAVG: 8302000 22.4628 8.74322 -0.939239 8.7432 -41.841 -35.8538 -0.939245 -35.8538 18.6845 GPRESSAVG: 8302000 22.3528 8.86996 -0.902856 8.50169 -41.8129 -36.0201 -1.12955 -35.9025 18.8921 TIMING: 8302000 CPU: 21835.1, 0.00256726/step Wall: 21835.1, 0.00256726/step, 1.21089 hours remaining, 209.117188 MB of memory in use. ENERGY: 8302000 615.1588 1778.4341 1752.4756 101.0995 -212428.0768 18433.6983 0.0000 0.0000 34596.6210 -155150.5895 300.0398 -189747.2105 -155049.3831 300.3516 86.8965 121.2512 562627.5541 -0.2312 -0.1893 PRESSURE: 8303000 -152.248 -114.767 12.6385 -114.767 -238.678 -25.2961 12.6391 -25.2941 -355.728 GPRESSURE: 8303000 -162.438 -176.16 -10.392 51.9587 -201.762 -93.8084 40.6396 -59.5058 -296.651 PRESSAVG: 8303000 15.364 15.0034 19.7322 15.0034 -28.841 -9.79354 19.7322 -9.79351 21.2256 GPRESSAVG: 8303000 15.7327 14.7691 19.6984 15.3881 -29.2257 -10.0791 19.7295 -9.88399 21.0506 TIMING: 8303000 CPU: 21837.6, 0.00257039/step Wall: 21837.6, 0.00257039/step, 1.21165 hours remaining, 209.117188 MB of memory in use. ENERGY: 8303000 621.1085 1847.7107 1710.0488 89.8928 -211578.0211 17771.7955 0.0000 0.0000 34626.6625 -154910.8023 300.3004 -189537.4648 -154807.6977 300.5432 -248.8848 -220.2837 562579.2822 2.5829 2.5192 PRESSURE: 8304000 -51.0229 -181.376 78.1452 -181.376 -180.805 -187.795 78.1448 -187.794 43.3637 GPRESSURE: 8304000 -4.21361 -193.062 40.4276 -222.539 -163.196 -139.657 150.842 -184.783 87.5519 PRESSAVG: 8304000 -18.3762 -18.8718 11.4081 -18.8718 37.563 13.8547 11.4082 13.8547 16.0427 GPRESSAVG: 8304000 -18.7646 -19.0736 11.223 -19.3036 37.7051 14.2602 11.3959 13.6822 16.1983 TIMING: 8304000 CPU: 21840.2, 0.00256474/step Wall: 21840.2, 0.00256474/step, 1.20828 hours remaining, 209.117188 MB of memory in use. ENERGY: 8304000 582.1878 1763.5446 1712.3303 105.0071 -212492.0393 18223.9818 0.0000 0.0000 34724.1181 -155380.8695 301.1456 -190104.9877 -155290.0408 299.4999 -62.8215 -26.6192 563268.7908 11.7432 11.7129 LDB: ============= START OF LOAD BALANCING ============== 21844.1 LDB: ============== END OF LOAD BALANCING =============== 21844.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21844.1 LDB: ============= START OF LOAD BALANCING ============== 21844.4 LDB: Largest compute 5839 load 0.023124 is 19.3% of average load 0.119720 LDB: Average compute 0.001331 is 1.1% of average load 0.119720 LDB: TIME 21844.4 LOAD: AVG 0.11972 MAX 0.169643 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.891 MB LDB: TIME 21844.4 LOAD: AVG 0.11972 MAX 0.169643 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.023 MB LDB: TIME 21844.4 LOAD: AVG 0.11972 MAX 0.169643 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.023 MB LDB: ============== END OF LOAD BALANCING =============== 21844.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21844.4 PRESSURE: 8305000 -122.637 -20.4978 -160.629 -20.4968 -184.231 7.01939 -160.629 7.0196 -104.052 GPRESSURE: 8305000 -89.163 -5.07771 -149.406 -19.7763 -138.103 39.5759 -92.4023 7.63172 -79.6977 PRESSAVG: 8305000 -3.62844 -3.4864 2.62307 -3.48645 -12.548 -16.7726 2.62306 -16.7726 7.83553 GPRESSAVG: 8305000 -3.77393 -3.42376 2.57679 -3.50056 -12.7428 -16.9931 2.62133 -16.6027 7.93928 TIMING: 8305000 CPU: 21842.8, 0.00258261/step Wall: 21842.8, 0.00258261/step, 1.21598 hours remaining, 208.671875 MB of memory in use. ENERGY: 8305000 616.2352 1825.9590 1708.3633 94.2474 -212047.3686 18038.1459 0.0000 0.0000 34256.4343 -155507.9834 297.0896 -189764.4178 -155413.0602 299.0006 -136.9733 -102.3211 561696.6778 -2.7803 -2.8592 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8305000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8305000 WRITING COORDINATES TO RESTART FILE AT STEP 8305000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8305000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8306000 190.387 -142.319 -54.6939 -142.318 243.408 -73.5207 -54.6948 -73.5216 -113.096 GPRESSURE: 8306000 186.501 -103.099 65.5857 -67.2863 267.499 -17.2094 -58.7986 -52.0714 -42.4019 PRESSAVG: 8306000 26.3076 8.68906 -11.0048 8.68903 -20.2674 -40.9186 -11.0048 -40.9186 -15.369 GPRESSAVG: 8306000 26.1959 9.20757 -10.7777 8.62679 -20.201 -40.9066 -10.9359 -41.1316 -15.4307 TIMING: 8306000 CPU: 21845.4, 0.00265836/step Wall: 21845.4, 0.00265836/step, 1.25091 hours remaining, 208.875000 MB of memory in use. ENERGY: 8306000 590.7881 1790.1815 1734.7742 111.0539 -213108.5930 18608.6112 0.0000 0.0000 34555.3784 -155717.8057 299.6822 -190273.1841 -155625.6851 298.4029 106.8997 137.1997 561661.1418 -3.1096 -3.1453 PRESSURE: 8307000 353.679 153.758 -55.8223 153.759 13.3796 32.5654 -55.8209 32.5654 217.436 GPRESSURE: 8307000 405.457 159.384 -98.4888 72.8781 54.7375 57.2154 11.3758 5.72011 221.325 PRESSAVG: 8307000 -3.1806 1.11527 0.104088 1.11525 14.626 1.19592 0.104086 1.19589 2.05159 GPRESSAVG: 8307000 -3.28221 0.860876 -0.344931 1.49669 14.7137 1.63333 0.0110888 1.37245 2.06928 TIMING: 8307000 CPU: 21848, 0.00257687/step Wall: 21848, 0.00257687/step, 1.21184 hours remaining, 208.878906 MB of memory in use. ENERGY: 8307000 574.4121 1743.5472 1743.7462 96.3098 -212289.1749 18493.4436 0.0000 0.0000 34521.5177 -155116.1983 299.3885 -189637.7160 -155029.3886 298.5008 194.8316 227.1730 562502.5565 4.4990 4.5003 PRESSURE: 8308000 -178.108 39.2355 -175.448 39.2367 -92.3167 99.593 -175.448 99.5932 31.4232 GPRESSURE: 8308000 -82.0501 33.9594 -109.052 47.0668 -108.596 55.1579 -155.521 10.5913 35.5446 PRESSAVG: 8308000 5.56868 5.33847 -11.1812 5.33843 -12.7096 -11.8163 -11.1812 -11.8162 7.69606 GPRESSAVG: 8308000 5.73782 5.43083 -10.9975 5.14921 -12.8283 -12.0461 -11.4226 -11.5307 7.5803 TIMING: 8308000 CPU: 21850.6, 0.00257897/step Wall: 21850.6, 0.00257897/step, 1.21211 hours remaining, 208.878906 MB of memory in use. ENERGY: 8308000 622.4803 1808.2877 1733.0747 105.6891 -212225.9338 18067.7903 0.0000 0.0000 34506.6656 -155381.9460 299.2597 -189888.6116 -155283.6927 299.6133 -79.6672 -51.7007 561075.3417 0.1850 0.1633 LDB: ============= START OF LOAD BALANCING ============== 21854.5 LDB: ============== END OF LOAD BALANCING =============== 21854.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21854.5 LDB: ============= START OF LOAD BALANCING ============== 21854.8 LDB: Largest compute 5839 load 0.024259 is 20.3% of average load 0.119634 LDB: Average compute 0.001331 is 1.1% of average load 0.119634 LDB: TIME 21854.8 LOAD: AVG 0.119634 MAX 0.169137 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.797 MB LDB: TIME 21854.8 LOAD: AVG 0.119634 MAX 0.169137 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.797 MB LDB: TIME 21854.8 LOAD: AVG 0.119634 MAX 0.169137 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.797 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21854.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21854.8 PRESSURE: 8309000 69.6239 -97.0642 60.4227 -97.0642 -17.1215 10.191 60.4221 10.1908 221.026 GPRESSURE: 8309000 141.433 -57.9644 106.987 -111.308 31.9327 20.1744 41.6807 -10.5606 207.595 PRESSAVG: 8309000 5.11899 16.5633 -19.7369 16.5632 40.0535 21.5242 -19.7369 21.5242 -28.6735 GPRESSAVG: 8309000 4.71257 17.1983 -19.7826 16.698 40.3109 21.8155 -19.5119 20.9446 -28.672 TIMING: 8309000 CPU: 21853.2, 0.00259832/step Wall: 21853.2, 0.00259832/step, 1.22049 hours remaining, 210.382812 MB of memory in use. ENERGY: 8309000 631.5538 1813.7325 1729.4649 101.3500 -212107.7292 18274.5348 0.0000 0.0000 34402.4083 -155154.6850 298.3555 -189557.0933 -155062.2933 299.8763 91.1762 126.9868 562011.8476 5.4997 5.4505 PRESSURE: 8310000 9.07333 -37.4283 138.029 -37.428 -249.085 62.5713 138.028 62.5711 -119.996 GPRESSURE: 8310000 -4.52958 33.6207 253.176 -42.3059 -211.661 -1.42968 113.926 29.9532 -46.1943 PRESSAVG: 8310000 8.26945 -11.3135 -22.3491 -11.3135 -19.7925 -31.1582 -22.3491 -31.1582 27.2436 GPRESSAVG: 8310000 8.36364 -11.4201 -22.1252 -11.1794 -19.9644 -31.5417 -22.7653 -30.6095 27.3405 TIMING: 8310000 CPU: 21855.8, 0.00258726/step Wall: 21855.8, 0.00258726/step, 1.21458 hours remaining, 210.453125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8310000 611.6734 1850.1025 1740.9665 109.2638 -212013.4772 18069.6068 0.0000 0.0000 34427.2301 -155204.6340 298.5708 -189631.8641 -155112.1316 299.5417 -120.0027 -87.4615 562166.1625 5.2402 5.2466 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8310000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8310000 WRITING COORDINATES TO RESTART FILE AT STEP 8310000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8310000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8311000 -100.5 -45.5868 34.8888 -45.5866 -155.145 -53.3486 34.8888 -53.3481 -334.424 GPRESSURE: 8311000 -106.226 -102.667 13.9309 -62.9906 -113.914 -137.274 -7.51865 17.7338 -269.81 PRESSAVG: 8311000 -29.4431 4.65245 4.97746 4.6524 10.3593 -16.8785 4.97742 -16.8785 19.1742 GPRESSAVG: 8311000 -29.3508 4.19049 4.27383 4.53876 10.3864 -16.4746 5.69825 -16.9687 19.152 TIMING: 8311000 CPU: 21858.4, 0.00261412/step Wall: 21858.4, 0.00261412/step, 1.22646 hours remaining, 210.578125 MB of memory in use. ENERGY: 8311000 614.7502 1766.2470 1743.9887 104.4034 -212432.7659 18133.3395 0.0000 0.0000 34653.4277 -155416.6093 300.5325 -190070.0370 -155322.3032 299.7680 -196.6896 -163.3164 563758.3466 0.0301 0.0625 PRESSURE: 8312000 -268.342 37.0154 15.3272 37.0151 -198.053 -134.756 15.3279 -134.755 34.2221 GPRESSURE: 8312000 -269.829 92.9238 -25.925 6.55325 -93.9488 -149.877 -26.3306 -183.95 29.669 PRESSAVG: 8312000 26.0013 -19.6923 20.6664 -19.6924 -0.641903 -3.84132 20.6664 -3.84135 -19.4358 GPRESSAVG: 8312000 25.979 -19.3822 21.2208 -19.7487 -0.867565 -4.19818 20.1159 -3.48023 -19.3136 TIMING: 8312000 CPU: 21861, 0.00257973/step Wall: 21861, 0.00257973/step, 1.20961 hours remaining, 210.578125 MB of memory in use. ENERGY: 8312000 619.4433 1759.5801 1722.9007 97.7126 -212228.4254 18070.7256 0.0000 0.0000 34543.6452 -155414.4177 299.5804 -189958.0630 -155319.9516 298.8522 -144.0578 -111.3696 562591.0222 1.9745 1.9326 LDB: ============= START OF LOAD BALANCING ============== 21864.9 LDB: ============== END OF LOAD BALANCING =============== 21864.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21864.9 LDB: ============= START OF LOAD BALANCING ============== 21865.2 LDB: Largest compute 5839 load 0.023001 is 19.2% of average load 0.119714 LDB: Average compute 0.001335 is 1.1% of average load 0.119714 LDB: TIME 21865.2 LOAD: AVG 0.119714 MAX 0.167382 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.82 MB LDB: TIME 21865.2 LOAD: AVG 0.119714 MAX 0.167382 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.82 MB LDB: TIME 21865.2 LOAD: AVG 0.119714 MAX 0.167382 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.82 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21865.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21865.2 PRESSURE: 8313000 -220.171 -36.1036 -35.538 -36.1024 31.6721 0.615456 -35.5387 0.616436 -69.5416 GPRESSURE: 8313000 -207.839 -36.1222 -16.9895 -59.7654 59.9877 23.6499 -132.974 -36.8705 -20.7126 PRESSAVG: 8313000 19.4929 -13.4236 -23.3722 -13.4236 -33.085 -8.64268 -23.3722 -8.64267 17.829 GPRESSAVG: 8313000 19.4973 -14.1325 -23.5462 -13.342 -32.8375 -9.17145 -23.2201 -8.60833 17.5026 TIMING: 8313000 CPU: 21863.6, 0.0025935/step Wall: 21863.6, 0.0025935/step, 1.21534 hours remaining, 210.054688 MB of memory in use. ENERGY: 8313000 628.8724 1812.6066 1716.0954 102.4918 -212293.4918 18082.2781 0.0000 0.0000 34610.5575 -155340.5901 300.1607 -189951.1476 -155246.0756 298.9027 -86.0134 -56.1881 561841.4333 1.4123 1.3875 PRESSURE: 8314000 12.4212 -101.8 -56.4619 -101.8 28.2116 12.1984 -56.4632 12.1972 218.434 GPRESSURE: 8314000 38.3151 -169.687 -2.26813 -94.6836 39.3068 26.1221 -38.7261 25.6921 287.598 PRESSAVG: 8314000 -10.9606 8.61565 -0.948649 8.61568 -27.7231 15.8862 -0.948612 15.8862 39.285 GPRESSAVG: 8314000 -11.1514 9.02679 -0.816297 8.30011 -27.7474 16.2984 -0.917345 15.627 39.5319 TIMING: 8314000 CPU: 21866.1, 0.00256747/step Wall: 21866.1, 0.00256747/step, 1.20243 hours remaining, 210.199219 MB of memory in use. ENERGY: 8314000 614.2607 1819.4621 1714.2372 111.3674 -212161.7168 18349.4098 0.0000 0.0000 34519.8645 -155033.1151 299.3742 -189552.9796 -154942.9696 299.7118 86.3557 121.7399 562273.0399 0.2004 0.2110 PRESSURE: 8315000 -124.803 118.49 -17.8168 118.491 64.7045 -67.1911 -17.8172 -67.1914 -191.722 GPRESSURE: 8315000 -94.0942 123.3 41.6735 70.8328 -7.50639 -35.8086 -119.201 -84.2132 -49.1066 PRESSAVG: 8315000 6.87101 23.4985 -3.43751 23.4985 -4.83692 -1.27471 -3.43752 -1.27469 5.59658 GPRESSAVG: 8315000 6.73426 23.8163 -3.62752 23.5627 -4.82038 -1.23281 -2.90454 -1.23903 5.44444 TIMING: 8315000 CPU: 21868.7, 0.00257751/step Wall: 21868.7, 0.00257751/step, 1.20642 hours remaining, 210.269531 MB of memory in use. ENERGY: 8315000 611.9529 1777.9784 1704.4364 103.8545 -212379.2329 18262.6512 0.0000 0.0000 34469.4167 -155448.9428 298.9367 -189918.3595 -155356.4373 299.8752 -83.9400 -50.2357 562136.3069 2.5436 2.4528 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8315000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8315000 WRITING COORDINATES TO RESTART FILE AT STEP 8315000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8315000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8316000 185.921 65.4855 104.707 65.486 -259.477 -102.267 104.706 -102.266 -241.504 GPRESSURE: 8316000 176.457 44.4444 93.6257 107.814 -182.315 -101.442 79.2172 -136.881 -176.756 PRESSAVG: 8316000 -28.5241 26.9431 5.49278 26.9431 19.1248 -23.9773 5.49273 -23.9773 26.2785 GPRESSAVG: 8316000 -28.5293 26.8055 5.38421 27.2168 19.1155 -24.2612 5.23737 -23.8593 26.27 TIMING: 8316000 CPU: 21871.3, 0.00264268/step Wall: 21871.3, 0.00264268/step, 1.23619 hours remaining, 210.269531 MB of memory in use. ENERGY: 8316000 616.0204 1752.5606 1711.0502 99.4674 -212704.5595 18349.6309 0.0000 0.0000 34542.0671 -155633.7628 299.5667 -190175.8300 -155547.3421 298.4498 -105.0203 -60.8714 560922.0413 5.6264 5.6188 LDB: ============= START OF LOAD BALANCING ============== 21875.3 LDB: ============== END OF LOAD BALANCING =============== 21875.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21875.3 LDB: ============= START OF LOAD BALANCING ============== 21875.5 LDB: Largest compute 5839 load 0.022647 is 18.9% of average load 0.119752 LDB: Average compute 0.001326 is 1.1% of average load 0.119752 LDB: TIME 21875.5 LOAD: AVG 0.119752 MAX 0.170068 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.559 MB LDB: TIME 21875.5 LOAD: AVG 0.119752 MAX 0.170068 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.602 MB LDB: TIME 21875.5 LOAD: AVG 0.119752 MAX 0.170068 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.602 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21875.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21875.5 PRESSURE: 8317000 -163.918 -85.5642 -2.87738 -85.5652 -36.7996 60.2939 -2.87727 60.2936 -80.7015 GPRESSURE: 8317000 -95.6947 -60.1159 19.2612 8.39817 -36.7053 5.15172 -17.446 110.028 -33.1016 PRESSAVG: 8317000 10.8051 -3.33106 -11.8208 -3.33105 -27.8321 33.1861 -11.8208 33.1862 3.94666 GPRESSAVG: 8317000 11.1546 -3.60247 -11.8005 -3.63256 -28.0352 33.3889 -11.7516 32.9116 3.7996 TIMING: 8317000 CPU: 21873.9, 0.00259503/step Wall: 21873.9, 0.00259503/step, 1.21318 hours remaining, 208.308594 MB of memory in use. ENERGY: 8317000 648.7285 1795.7110 1724.3455 94.3727 -212445.3479 18386.0290 0.0000 0.0000 34313.5208 -155482.6405 297.5846 -189796.1613 -155386.6476 298.7896 -93.8064 -55.1672 562404.1682 -4.3601 -4.3603 PRESSURE: 8318000 -298.65 7.50128 -5.43687 7.50082 -10.4055 -88.5542 -5.43721 -88.553 -92.0023 GPRESSURE: 8318000 -261.749 -61.9821 -117.976 69.3069 22.9549 -75.8741 95.0933 -87.4643 -55.5158 PRESSAVG: 8318000 12.6171 -15.0667 -7.92449 -15.0667 -6.5855 -25.3438 -7.9245 -25.3437 2.17858 GPRESSAVG: 8318000 12.3407 -14.9409 -7.62006 -14.9972 -6.84802 -25.2421 -8.46092 -25.2679 2.61849 TIMING: 8318000 CPU: 21876.5, 0.00258547/step Wall: 21876.5, 0.00258547/step, 1.20799 hours remaining, 208.511719 MB of memory in use. ENERGY: 8318000 575.1875 1799.4911 1711.0788 107.0700 -212233.9065 18036.7693 0.0000 0.0000 34403.2053 -155601.1045 298.3624 -190004.3098 -155512.4249 298.5004 -133.6859 -98.1033 561511.8225 2.7367 2.7037 PRESSURE: 8319000 -108.4 -38.1346 -46.1031 -38.1358 -6.11738 -75.9494 -46.1036 -75.9493 -269.326 GPRESSURE: 8319000 -65.4811 19.0941 27.8122 -65.0955 38.8935 -113.29 -20.4813 -116.733 -261.163 PRESSAVG: 8319000 -5.42951 20.3494 21.8705 20.3494 19.8283 10.3172 21.8705 10.3171 -9.30461 GPRESSAVG: 8319000 -5.5158 20.4883 21.8375 20.3357 20.0512 10.3302 21.9461 10.2335 -9.5619 TIMING: 8319000 CPU: 21879.1, 0.00257542/step Wall: 21879.1, 0.00257542/step, 1.20258 hours remaining, 208.511719 MB of memory in use. ENERGY: 8319000 588.0614 1810.8911 1737.7053 107.0608 -212515.7245 18207.6678 0.0000 0.0000 34355.5595 -155708.7787 297.9492 -190064.3382 -155611.9975 298.3059 -127.9479 -95.9169 561339.6897 1.6981 1.6578 PRESSURE: 8320000 242.175 -75.9397 67.3342 -75.9386 11.4733 -170.067 67.3341 -170.067 -135.753 GPRESSURE: 8320000 316.715 16.6709 152.452 -75.9673 3.04683 -96.1593 60.3095 -156.905 -116.672 PRESSAVG: 8320000 24.9107 22.4079 4.14678 22.4079 14.3747 -0.877068 4.1468 -0.877056 -14.5106 GPRESSAVG: 8320000 24.9356 22.36 4.01321 22.8626 14.5117 -0.92743 4.20572 -0.739938 -14.6358 TIMING: 8320000 CPU: 21881.7, 0.00257936/step Wall: 21881.7, 0.00257936/step, 1.2037 hours remaining, 208.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8320000 616.9285 1821.4171 1709.8883 98.8369 -212492.2255 18273.3221 0.0000 0.0000 34376.7390 -155595.0935 298.1329 -189971.8325 -155505.9780 298.4012 39.2984 67.6966 560472.2377 8.2583 8.2705 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8320000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8320000 WRITING COORDINATES TO RESTART FILE AT STEP 8320000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8320000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 21886.4 LDB: ============== END OF LOAD BALANCING =============== 21886.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21886.4 LDB: ============= START OF LOAD BALANCING ============== 21886.7 LDB: Largest compute 5795 load 0.021025 is 17.6% of average load 0.119657 LDB: Average compute 0.001324 is 1.1% of average load 0.119657 LDB: TIME 21886.7 LOAD: AVG 0.119657 MAX 0.168407 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.41 MB LDB: TIME 21886.7 LOAD: AVG 0.119657 MAX 0.168407 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.41 MB LDB: TIME 21886.7 LOAD: AVG 0.119657 MAX 0.168407 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.41 MB LDB: ============== END OF LOAD BALANCING =============== 21886.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21886.7 PRESSURE: 8321000 -138.701 88.8914 91.1381 88.8911 -75.8215 -145.154 91.1382 -145.155 -2.19343 GPRESSURE: 8321000 -152.086 62.2972 27.2615 65.9044 -30.5942 -154.123 64.8813 -197.304 75.1147 PRESSAVG: 8321000 21.4683 -7.03821 -3.8128 -7.03817 -20.9574 -5.11517 -3.81283 -5.11512 1.18506 GPRESSAVG: 8321000 21.3457 -7.24462 -3.96868 -7.47705 -21.2122 -5.38838 -3.66257 -4.95868 1.58308 TIMING: 8321000 CPU: 21885.1, 0.00341685/step Wall: 21885.1, 0.00341685/step, 1.59358 hours remaining, 207.906250 MB of memory in use. ENERGY: 8321000 596.5288 1782.3607 1726.5155 108.2468 -212724.0107 18325.7468 0.0000 0.0000 34373.8145 -155810.7975 298.1075 -190184.6120 -155728.5944 298.1897 -72.2386 -35.8551 562455.8397 0.5653 0.5722 PRESSURE: 8322000 -322.045 87.9771 12.9767 87.9774 -86.829 57.8694 12.9779 57.869 13.2602 GPRESSURE: 8322000 -305.141 68.7189 76.2029 139.927 -71.2015 80.2289 42.2295 120.836 80.7106 PRESSAVG: 8322000 -11.2439 2.32137 -25.2115 2.32135 8.01704 -0.571259 -25.2115 -0.571256 15.835 GPRESSAVG: 8322000 -11.2936 2.37112 -25.0606 2.33642 8.21209 -0.681408 -25.5207 -0.0595776 15.8786 TIMING: 8322000 CPU: 21887.7, 0.00256968/step Wall: 21887.7, 0.00256968/step, 1.19776 hours remaining, 208.312500 MB of memory in use. ENERGY: 8322000 646.3464 1811.0412 1702.9327 116.6486 -212026.1855 17972.3947 0.0000 0.0000 34334.0692 -155442.7528 297.7629 -189776.8220 -155348.0996 298.7175 -131.8714 -98.5439 561141.7957 4.2027 4.2657 PRESSURE: 8323000 87.5294 28.4553 120.129 28.4565 -225.357 -33.0559 120.129 -33.0549 -217.219 GPRESSURE: 8323000 20.2669 101.607 72.3451 23.2333 -119.073 -75.7693 194.526 22.6281 -138.899 PRESSAVG: 8323000 -34.4646 -5.62545 12.1462 -5.62541 15.6894 9.18364 12.1462 9.1836 3.82977 GPRESSAVG: 8323000 -34.6897 -5.61715 11.7487 -5.59861 15.7306 9.35353 12.5362 8.94311 4.00932 TIMING: 8323000 CPU: 21890.3, 0.00258407/step Wall: 21890.3, 0.00258407/step, 1.20375 hours remaining, 208.312500 MB of memory in use. ENERGY: 8323000 626.9023 1761.4513 1720.9033 114.5099 -211659.9111 18046.8428 0.0000 0.0000 34742.1867 -154647.1148 301.3023 -189389.3015 -154550.9349 299.9554 -118.3487 -79.2352 563639.6964 -4.9818 -4.9833 PRESSURE: 8324000 -242.312 -50.2396 -133.162 -50.2384 22.458 -218.213 -133.161 -218.213 -116.102 GPRESSURE: 8324000 -210.104 -41.8212 -133.141 -4.83341 30.8656 -194.037 -188.239 -140.783 -49.1482 PRESSAVG: 8324000 19.632 16.915 13.2655 16.915 -10.9404 20.2713 13.2655 20.2712 -1.16552 GPRESSAVG: 8324000 20.0594 17.0254 13.7808 17.1203 -10.8902 20.3915 12.7068 19.933 -1.54854 TIMING: 8324000 CPU: 21892.8, 0.00258785/step Wall: 21892.8, 0.00258785/step, 1.20479 hours remaining, 208.312500 MB of memory in use. ENERGY: 8324000 590.7132 1795.6404 1715.7241 103.8782 -211932.4754 17887.0275 0.0000 0.0000 34527.6100 -155311.8819 299.4413 -189839.4919 -155215.3461 300.6576 -111.9854 -76.1288 560282.4057 2.5087 2.5402 LDB: ============= START OF LOAD BALANCING ============== 21896.8 LDB: ============== END OF LOAD BALANCING =============== 21896.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21896.8 LDB: ============= START OF LOAD BALANCING ============== 21897 LDB: Largest compute 5839 load 0.021907 is 18.3% of average load 0.119725 LDB: Average compute 0.001324 is 1.1% of average load 0.119725 LDB: TIME 21897 LOAD: AVG 0.119725 MAX 0.1678 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.371 MB LDB: TIME 21897 LOAD: AVG 0.119725 MAX 0.1678 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.488 MB LDB: TIME 21897 LOAD: AVG 0.119725 MAX 0.1678 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.488 MB LDB: ============== END OF LOAD BALANCING =============== 21897 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21897 PRESSURE: 8325000 -382.085 -5.86524 201.952 -5.86432 31.6932 48.4121 201.953 48.4102 -382.82 GPRESSURE: 8325000 -343.103 79.862 217.243 -34.9996 63.3171 85.3083 168.753 17.3217 -356.663 PRESSAVG: 8325000 -21.5517 3.03497 -4.05704 3.03496 19.6013 -13.0327 -4.05706 -13.0327 7.69517 GPRESSAVG: 8325000 -21.5367 2.51968 -4.80135 3.19269 19.5022 -13.1461 -3.21819 -12.6622 8.04604 TIMING: 8325000 CPU: 21895.4, 0.00259369/step Wall: 21895.4, 0.00259369/step, 1.20679 hours remaining, 208.187500 MB of memory in use. ENERGY: 8325000 605.4717 1738.9850 1741.3075 107.0337 -212307.7490 17991.0296 0.0000 0.0000 34476.8262 -155647.0952 299.0009 -190123.9215 -155548.6976 298.7963 -244.4040 -212.1495 561874.2703 1.9149 2.0038 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8325000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8325000 WRITING COORDINATES TO RESTART FILE AT STEP 8325000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8325000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8326000 -11.3129 -18.2876 40.1129 -18.2871 -116.134 -141.441 40.1129 -141.441 -153.037 GPRESSURE: 8326000 -33.5441 16.0043 48.1024 84.9275 -38.3535 -126.636 64.1854 -113.274 -115.928 PRESSAVG: 8326000 -6.46214 10.339 -10.9963 10.339 -34.5647 -26.6811 -10.9963 -26.6811 39.9131 GPRESSAVG: 8326000 -6.60856 10.6953 -10.6681 10.1616 -34.4284 -26.2894 -11.6366 -26.9564 40.1181 TIMING: 8326000 CPU: 21898, 0.00258911/step Wall: 21898, 0.00258911/step, 1.20394 hours remaining, 208.187500 MB of memory in use. ENERGY: 8326000 584.3929 1772.5935 1723.6921 93.2847 -212445.0147 18161.0132 0.0000 0.0000 34677.8310 -155432.2073 300.7441 -190110.0383 -155345.2694 298.9827 -93.4944 -62.6085 562258.5635 -0.3712 -0.3063 PRESSURE: 8327000 40.5158 -55.641 54.089 -55.6411 81.3888 -5.20812 54.0895 -5.20881 -114.986 GPRESSURE: 8327000 78.1105 -33.942 168.048 -99.4574 83.9366 -10.0498 47.2066 -12.9478 -70.2823 PRESSAVG: 8327000 48.9565 30.62 1.08698 30.62 -25.7068 -13.7066 1.08702 -13.7067 -19.6455 GPRESSAVG: 8327000 49.2878 30.4186 0.703215 30.7048 -25.5256 -13.9172 1.45873 -13.5622 -19.9365 TIMING: 8327000 CPU: 21900.6, 0.00256411/step Wall: 21900.6, 0.00256411/step, 1.1916 hours remaining, 208.222656 MB of memory in use. ENERGY: 8327000 598.7826 1789.6231 1730.7480 86.8405 -212453.8827 18441.1470 0.0000 0.0000 34475.7873 -155330.9543 298.9919 -189806.7415 -155238.3001 298.8410 2.3061 30.5883 562328.6568 1.2014 1.2752 PRESSURE: 8328000 283.657 11.4567 71.813 11.455 329.816 113.673 71.8131 113.672 170.287 GPRESSURE: 8328000 299.179 38.3397 130.545 14.1399 358.355 137.257 -29.4448 148.138 237.808 PRESSAVG: 8328000 27.1612 11.3665 7.99276 11.3665 -28.5009 -9.55507 7.99273 -9.55511 -3.14433 GPRESSAVG: 8328000 27.1539 11.3418 8.03045 10.6883 -28.3546 -9.73837 7.68503 -9.10111 -3.20152 TIMING: 8328000 CPU: 21903.2, 0.00257314/step Wall: 21903.2, 0.00257314/step, 1.19508 hours remaining, 208.222656 MB of memory in use. ENERGY: 8328000 568.4140 1774.4789 1723.5182 102.1566 -213210.6360 18945.4351 0.0000 0.0000 34521.1468 -155575.4864 299.3853 -190096.6332 -155480.8049 298.6561 261.2535 298.4475 562467.6059 -1.4947 -1.4674 LDB: ============= START OF LOAD BALANCING ============== 21907.1 LDB: ============== END OF LOAD BALANCING =============== 21907.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21907.1 LDB: ============= START OF LOAD BALANCING ============== 21907.3 LDB: Largest compute 5795 load 0.022365 is 18.7% of average load 0.119866 LDB: Average compute 0.001326 is 1.1% of average load 0.119866 LDB: TIME 21907.4 LOAD: AVG 0.119866 MAX 0.168698 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 210.086 MB LDB: TIME 21907.4 LOAD: AVG 0.119866 MAX 0.168698 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.289 MB LDB: TIME 21907.4 LOAD: AVG 0.119866 MAX 0.168698 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.289 MB LDB: ============== END OF LOAD BALANCING =============== 21907.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21907.4 PRESSURE: 8329000 32.2053 118.834 16.114 118.833 100.439 -113.511 16.1149 -113.51 -112.535 GPRESSURE: 8329000 110.249 68.465 -68.933 90.9632 59.4578 -79.2255 35.004 -147.949 -53.8681 PRESSAVG: 8329000 -22.756 8.98831 -16.6316 8.98827 -15.6975 -16.4516 -16.6316 -16.4516 45.8801 GPRESSAVG: 8329000 -22.8752 8.77729 -16.8622 9.40456 -15.7557 -15.9879 -16.4775 -16.7092 46.0549 TIMING: 8329000 CPU: 21905.8, 0.00259264/step Wall: 21905.8, 0.00259264/step, 1.20342 hours remaining, 207.046875 MB of memory in use. ENERGY: 8329000 601.4746 1782.1032 1717.4226 104.5277 -212430.7837 18227.2160 0.0000 0.0000 34549.7314 -155448.3082 299.6332 -189998.0396 -155363.1858 299.2556 6.7029 38.6129 560374.5809 2.4755 2.4747 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8330000 WRITING COORDINATES TO RESTART FILE AT STEP 8330000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8330000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8330000 -70.7536 47.7606 -8.84326 47.7604 -248.533 4.42955 -8.84227 4.42992 -216.365 GPRESSURE: 8330000 0.585105 5.97406 -18.344 71.4761 -234.922 -4.86275 12.0448 -92.4028 -188.8 PRESSAVG: 8330000 -19.5677 11.9393 -9.32466 11.9392 4.9758 -8.41551 -9.32463 -8.41553 30.196 GPRESSAVG: 8330000 -19.5886 12.132 -9.15709 11.7252 5.2254 -8.66209 -9.54288 -8.4291 30.14 TIMING: 8330000 CPU: 21908.4, 0.00264811/step Wall: 21908.4, 0.00264811/step, 1.22843 hours remaining, 207.066406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8330000 608.4432 1785.5914 1715.5621 97.3185 -212074.4857 17963.0028 0.0000 0.0000 34293.7431 -155610.8247 297.4131 -189904.5678 -155519.1522 298.6240 -178.5507 -141.0457 559900.1865 5.2014 5.2589 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8330000 PRESSURE: 8331000 93.1511 42.5801 43.8545 42.579 -15.083 -123.781 43.8548 -123.782 166.578 GPRESSURE: 8331000 82.3747 -34.1756 84.1842 -12.9692 88.5648 -98.2047 25.2768 -93.2168 169.729 PRESSAVG: 8331000 -2.31639 -33.5637 18.7452 -33.5637 19.4947 -1.71669 18.7452 -1.71673 -6.16095 GPRESSAVG: 8331000 -2.41907 -33.5508 18.6749 -33.6964 19.4222 -1.46445 19.17 -1.51241 -6.13707 TIMING: 8331000 CPU: 21911, 0.00257982/step Wall: 21911, 0.00257982/step, 1.19603 hours remaining, 207.066406 MB of memory in use. ENERGY: 8331000 539.1448 1787.6193 1686.1303 110.2523 -212385.2089 18352.4755 0.0000 0.0000 34302.3876 -155607.1991 297.4881 -189909.5866 -155510.6154 298.8590 81.5487 113.5561 562791.1723 3.6724 3.6220 PRESSURE: 8332000 -21.0771 44.0887 141.251 44.0886 208.258 -41.2734 141.251 -41.2732 -207.456 GPRESSURE: 8332000 22.1178 82.4493 63.4014 -28.4428 203.111 -104.791 98.1827 -36.579 -131.6 PRESSAVG: 8332000 -6.14892 3.83463 24.246 3.83466 -4.17358 -1.51201 24.2459 -1.51203 30.8586 GPRESSAVG: 8332000 -5.99058 3.56595 23.8153 4.08621 -4.18354 -1.72869 24.3451 -1.93854 30.8359 TIMING: 8332000 CPU: 21913.5, 0.00256917/step Wall: 21913.5, 0.00256917/step, 1.19038 hours remaining, 207.066406 MB of memory in use. ENERGY: 8332000 589.8279 1763.2389 1697.8611 95.6779 -212458.8049 18241.0479 0.0000 0.0000 34602.2537 -155468.8974 300.0887 -190071.1511 -155372.7792 299.2488 -6.7582 31.2094 560403.3178 6.8454 6.8872 LDB: ============= START OF LOAD BALANCING ============== 21917.5 LDB: ============== END OF LOAD BALANCING =============== 21917.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21917.5 LDB: ============= START OF LOAD BALANCING ============== 21917.7 LDB: Largest compute 5839 load 0.022012 is 18.4% of average load 0.119766 LDB: Average compute 0.001328 is 1.1% of average load 0.119766 LDB: TIME 21917.7 LOAD: AVG 0.119766 MAX 0.165229 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.312 MB LDB: TIME 21917.7 LOAD: AVG 0.119766 MAX 0.165229 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.312 MB LDB: TIME 21917.7 LOAD: AVG 0.119766 MAX 0.165229 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.312 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21917.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21917.7 PRESSURE: 8333000 -0.798649 69.2546 -79.7312 69.2555 -72.3148 -265.198 -79.7313 -265.198 -3.46023 GPRESSURE: 8333000 49.873 -10.4817 -56.8927 128.501 -20.3978 -158.607 -143.389 -272.696 -1.94219 PRESSAVG: 8333000 14.88 21.1937 8.42536 21.1937 2.48168 3.26699 8.42538 3.26699 -12.7292 GPRESSAVG: 8333000 14.6321 21.8829 8.723 21.2896 2.4326 3.38958 8.13189 2.96872 -12.6666 TIMING: 8333000 CPU: 21916.1, 0.00258037/step Wall: 21916.1, 0.00258037/step, 1.19486 hours remaining, 207.886719 MB of memory in use. ENERGY: 8333000 602.0252 1789.1014 1717.5059 110.5621 -212789.5207 18256.2740 0.0000 0.0000 34590.9790 -155723.0731 299.9909 -190314.0521 -155625.0462 298.5893 -25.5246 9.1777 559441.1674 1.5441 1.4660 PRESSURE: 8334000 9.00806 60.1452 1.11889 60.1466 -196.097 116.471 1.11941 116.471 20.1177 GPRESSURE: 8334000 22.062 -31.4457 -10.6297 64.6458 -115.701 132.702 24.1958 81.611 21.8991 PRESSAVG: 8334000 13.2207 -5.2319 18.2479 -5.23195 -0.723799 7.49765 18.2479 7.49765 -0.884494 GPRESSAVG: 8334000 13.2466 -5.56372 18.3149 -5.30577 -0.846077 8.06636 18.1669 7.25707 -0.700591 TIMING: 8334000 CPU: 21918.7, 0.00258253/step Wall: 21918.7, 0.00258253/step, 1.19514 hours remaining, 207.886719 MB of memory in use. ENERGY: 8334000 643.5358 1792.0266 1698.3396 96.3131 -212236.0118 18184.0672 0.0000 0.0000 34425.0568 -155396.6728 298.5519 -189821.7295 -155298.9817 299.0795 -55.6569 -23.9134 562053.5318 3.8708 3.9000 PRESSURE: 8335000 63.9095 52.642 124.712 52.6404 212.936 -8.34979 124.712 -8.35125 61.5379 GPRESSURE: 8335000 105.426 68.761 120.26 71.0095 224.837 -11.9461 123.749 -14.3014 114.837 PRESSAVG: 8335000 1.53309 -4.82257 12.5639 -4.82257 18.7594 8.23029 12.5639 8.2303 -12.4157 GPRESSAVG: 8335000 1.70256 -4.82652 12.6147 -5.05759 18.8544 8.01671 12.2917 8.78225 -12.5623 TIMING: 8335000 CPU: 21921.3, 0.00257575/step Wall: 21921.3, 0.00257575/step, 1.19129 hours remaining, 208.109375 MB of memory in use. ENERGY: 8335000 627.7591 1774.6693 1699.5433 105.6542 -212656.2280 18553.2626 0.0000 0.0000 34476.7355 -155418.6041 299.0001 -189895.3396 -155327.1375 299.2617 112.7946 148.3667 560981.0114 2.6256 2.6649 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8335000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8335000 WRITING COORDINATES TO RESTART FILE AT STEP 8335000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8335000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8336000 -18.9477 -24.8866 -78.1639 -24.8854 -60.6495 127.116 -78.1638 127.116 146.779 GPRESSURE: 8336000 51.9046 23.9112 -162.267 -52.8714 -9.38243 210.333 19.2613 70.4666 136.559 PRESSAVG: 8336000 -16.0086 0.736875 -8.30094 0.736924 36.7965 -1.73688 -8.30093 -1.73692 -7.32617 GPRESSAVG: 8336000 -16.0343 0.190095 -8.16483 1.00939 36.8165 -2.01921 -8.35449 -2.08365 -7.27368 TIMING: 8336000 CPU: 21923.9, 0.00261313/step Wall: 21923.9, 0.00261313/step, 1.20785 hours remaining, 208.234375 MB of memory in use. ENERGY: 8336000 585.2478 1787.5276 1715.8588 102.0066 -212121.0517 18274.8927 0.0000 0.0000 34580.6329 -155074.8853 299.9012 -189655.5182 -154985.7884 299.7519 22.3939 59.6938 560821.1358 4.4873 4.5028 LDB: ============= START OF LOAD BALANCING ============== 21927.8 LDB: ============== END OF LOAD BALANCING =============== 21927.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21927.8 LDB: ============= START OF LOAD BALANCING ============== 21928.1 LDB: Largest compute 5839 load 0.022240 is 18.6% of average load 0.119786 LDB: Average compute 0.001324 is 1.1% of average load 0.119786 LDB: TIME 21928.1 LOAD: AVG 0.119786 MAX 0.166841 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.582 MB LDB: TIME 21928.1 LOAD: AVG 0.119786 MAX 0.166841 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.785 MB LDB: TIME 21928.1 LOAD: AVG 0.119786 MAX 0.166841 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.785 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21928.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21928.1 PRESSURE: 8337000 61.3309 -10.5819 -71.2318 -10.5802 65.966 6.96687 -71.2307 6.96618 -32.3314 GPRESSURE: 8337000 74.4038 -36.488 -90.8667 -45.8085 103.659 22.8878 -34.377 88.2026 23.267 PRESSAVG: 8337000 15.7158 -11.3429 -24.4587 -11.3429 -32.7254 31.4362 -24.4587 31.4362 23.4076 GPRESSAVG: 8337000 15.7698 -10.9819 -24.6436 -11.642 -32.8716 32.0363 -24.2641 31.9539 23.5785 TIMING: 8337000 CPU: 21926.5, 0.00258964/step Wall: 21926.5, 0.00258964/step, 1.19627 hours remaining, 210.011719 MB of memory in use. ENERGY: 8337000 576.1455 1794.5628 1712.5797 104.3489 -211972.4644 18115.0678 0.0000 0.0000 34622.8614 -155046.8982 300.2674 -189669.7597 -154954.5184 299.7618 31.6552 67.1101 560599.7838 2.1327 2.1589 PRESSURE: 8338000 340.334 -132.618 38.1157 -132.618 -6.17751 0.14763 38.1161 0.149386 61.8966 GPRESSURE: 8338000 319.448 -162.747 17.8329 -54.116 54.5492 -35.5761 -5.75998 -21.0702 116.052 PRESSAVG: 8338000 -1.80494 5.99667 3.92109 5.99668 -14.0003 6.60921 3.9211 6.60918 0.0972741 GPRESSAVG: 8338000 -1.74834 6.0429 4.10473 6.11121 -13.9926 6.52159 3.97226 6.26237 0.015238 TIMING: 8338000 CPU: 21929.1, 0.0025765/step Wall: 21929.1, 0.0025765/step, 1.18948 hours remaining, 210.214844 MB of memory in use. ENERGY: 8338000 604.4218 1782.2488 1718.2786 94.5372 -212776.0418 18480.3438 0.0000 0.0000 34434.5463 -155661.6653 298.6342 -190096.2116 -155570.7815 299.1595 132.0178 163.3498 560013.4991 -5.2360 -5.2419 PRESSURE: 8339000 143.653 25.6088 44.229 25.6086 -171.414 163.995 44.2297 163.995 -207.024 GPRESSURE: 8339000 175.285 -4.41022 -19.8208 -23.4054 -139.025 93.1086 80.79 91.2829 -178.133 PRESSAVG: 8339000 21.8597 -0.979793 21.2121 -0.979759 10.89 -24.3959 21.2122 -24.3959 -26.3396 GPRESSAVG: 8339000 21.825 -1.67974 21.6709 -0.782167 10.7858 -24.5349 21.1934 -24.6166 -26.2047 TIMING: 8339000 CPU: 21931.6, 0.00256875/step Wall: 21931.6, 0.00256875/step, 1.18519 hours remaining, 210.234375 MB of memory in use. ENERGY: 8339000 629.4695 1802.5540 1700.5880 100.9313 -212298.3125 18078.4545 0.0000 0.0000 34272.7690 -155713.5462 297.2312 -189986.3152 -155620.4653 298.7690 -78.2615 -47.2911 561004.8892 2.1367 2.1354 PRESSURE: 8340000 -1.67484 -218.679 54.4556 -218.679 111.803 -4.01979 54.4547 -4.01964 -117.127 GPRESSURE: 8340000 58.0156 -186.658 141.519 -153.13 136.322 28.0785 -10.5767 -28.1123 -96.4575 PRESSAVG: 8340000 21.7251 30.9921 -57.5727 30.9921 -9.43698 35.9874 -57.5727 35.9874 -2.49983 GPRESSAVG: 8340000 21.6261 31.36 -57.914 30.3806 -9.19791 36.0547 -57.6539 35.9277 -2.63248 TIMING: 8340000 CPU: 21934.2, 0.00257849/step Wall: 21934.2, 0.00257849/step, 1.18897 hours remaining, 210.234375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8340000 608.2299 1772.4062 1724.9722 97.6113 -212399.9776 18367.8137 0.0000 0.0000 34501.3499 -155327.5944 299.2136 -189828.9444 -155236.0147 298.0980 -2.3331 32.6267 561313.8984 3.2628 3.2652 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8340000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8340000 WRITING COORDINATES TO RESTART FILE AT STEP 8340000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8340000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 21938.2 LDB: ============== END OF LOAD BALANCING =============== 21938.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21938.2 LDB: ============= START OF LOAD BALANCING ============== 21938.4 LDB: Largest compute 5838 load 0.021474 is 17.9% of average load 0.119772 LDB: Average compute 0.001328 is 1.1% of average load 0.119772 LDB: TIME 21938.4 LOAD: AVG 0.119772 MAX 0.168015 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 210.098 MB LDB: TIME 21938.4 LOAD: AVG 0.119772 MAX 0.168015 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.301 MB LDB: TIME 21938.4 LOAD: AVG 0.119772 MAX 0.168015 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.301 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21938.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21938.4 PRESSURE: 8341000 -90.5591 44.4963 15.3521 44.4967 40.9241 -45.2928 15.3517 -45.2928 126.939 GPRESSURE: 8341000 -1.9579 9.297 -21.9294 94.7765 106.13 -53.2373 -4.06698 72.604 87.5404 PRESSAVG: 8341000 18.8172 -19.9727 -24.61 -19.9727 -5.17545 0.271903 -24.61 0.271894 2.94003 GPRESSAVG: 8341000 18.8142 -19.9893 -23.695 -19.8849 -5.16352 0.18035 -24.7976 0.611912 2.97527 TIMING: 8341000 CPU: 21936.8, 0.00260933/step Wall: 21936.8, 0.00260933/step, 1.20247 hours remaining, 209.617188 MB of memory in use. ENERGY: 8341000 581.8632 1788.4356 1689.2899 114.7068 -212487.3125 18293.2956 0.0000 0.0000 34525.4846 -155494.2368 299.4229 -190019.7215 -155398.5790 299.3202 25.7681 63.9042 559658.7744 5.5272 5.5420 PRESSURE: 8342000 71.1353 55.1205 -155.523 55.1202 82.7359 52.6626 -155.523 52.665 -198.422 GPRESSURE: 8342000 109.874 52.3175 -166.979 49.0225 81.2209 50.0794 -192.339 -12.6412 -126.306 PRESSAVG: 8342000 -32.1186 -5.74789 -23.0348 -5.74789 0.309393 -5.30157 -23.0348 -5.30158 38.6264 GPRESSAVG: 8342000 -32.0593 -5.95068 -23.8689 -5.35718 0.421848 -5.24676 -22.9346 -5.42305 38.495 TIMING: 8342000 CPU: 21939.4, 0.00257225/step Wall: 21939.4, 0.00257225/step, 1.18466 hours remaining, 209.687500 MB of memory in use. ENERGY: 8342000 553.7000 1806.4443 1683.8239 98.0830 -212142.0508 18204.6185 0.0000 0.0000 34546.4618 -155248.9194 299.6048 -189795.3812 -155156.5950 299.2866 -14.8504 21.5961 562372.7646 2.2724 2.2859 PRESSURE: 8343000 183.253 -19.8713 3.54767 -19.8696 312.993 -26.422 3.54769 -26.4217 -152.074 GPRESSURE: 8343000 224.462 -8.22684 -24.7124 -58.9372 335.255 -53.4355 19.3049 83.4189 -121.179 PRESSAVG: 8343000 -3.04293 -12.2629 7.5813 -12.2629 40.0993 7.94919 7.58124 7.9492 -10.5189 GPRESSAVG: 8343000 -3.1141 -12.146 7.25078 -12.814 40.0008 8.29476 7.68356 8.13196 -10.2988 TIMING: 8343000 CPU: 21942, 0.00257091/step Wall: 21942, 0.00257091/step, 1.18333 hours remaining, 209.757812 MB of memory in use. ENERGY: 8343000 603.0315 1772.2410 1721.3183 99.7269 -212699.5302 18435.4001 0.0000 0.0000 34566.7018 -155501.1106 299.7804 -190067.8124 -155407.6751 298.7368 114.7238 146.1790 560963.3346 8.8458 8.8626 PRESSURE: 8344000 98.7141 25.0805 127.468 25.08 17.0215 82.3851 127.468 82.3865 49.1751 GPRESSURE: 8344000 150.873 1.86911 74.384 21.8765 63.1383 170.387 104.981 53.1368 50.4442 PRESSAVG: 8344000 44.4592 -6.08914 25.3305 -6.0891 28.864 14.3973 25.3305 14.3973 -58.6619 GPRESSAVG: 8344000 44.4232 -6.03522 25.7696 -5.71217 28.7013 14.3712 25.0958 14.6475 -58.583 TIMING: 8344000 CPU: 21944.5, 0.00257418/step Wall: 21944.5, 0.00257418/step, 1.18412 hours remaining, 209.757812 MB of memory in use. ENERGY: 8344000 624.9321 1764.7098 1704.7872 102.8735 -212697.2707 18376.4873 0.0000 0.0000 34468.9715 -155654.5094 298.9328 -190123.4809 -155567.3854 298.6882 54.9702 88.1519 560633.8595 4.8871 4.8472 LDB: ============= START OF LOAD BALANCING ============== 21948.5 LDB: ============== END OF LOAD BALANCING =============== 21948.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21948.5 LDB: ============= START OF LOAD BALANCING ============== 21948.7 LDB: Largest compute 5839 load 0.021850 is 18.2% of average load 0.119791 LDB: Average compute 0.001331 is 1.1% of average load 0.119791 LDB: TIME 21948.7 LOAD: AVG 0.119791 MAX 0.16714 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 210.875 MB LDB: TIME 21948.7 LOAD: AVG 0.119791 MAX 0.16714 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.016 MB LDB: TIME 21948.7 LOAD: AVG 0.119791 MAX 0.16714 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.016 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21948.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21948.7 PRESSURE: 8345000 43.8848 47.5481 -113.146 47.5469 -101.386 223.333 -113.146 223.334 -185.586 GPRESSURE: 8345000 153.545 -16.6165 -128.94 42.955 -141.071 272.322 -41.7964 165.059 -147.696 PRESSAVG: 8345000 23.9806 35.8946 7.08525 35.8946 -47.558 -4.26087 7.08525 -4.26089 24.7833 GPRESSAVG: 8345000 24.1263 36.0922 7.31728 35.4735 -47.7234 -4.52038 7.1515 -4.58668 24.6086 TIMING: 8345000 CPU: 21947.1, 0.00258339/step Wall: 21947.1, 0.00258339/step, 1.18764 hours remaining, 207.707031 MB of memory in use. ENERGY: 8345000 600.3755 1845.9163 1758.4402 92.5887 -212443.7453 18150.8599 0.0000 0.0000 34197.7808 -155797.7838 296.5809 -189995.5647 -155708.9759 298.1889 -81.0290 -45.0739 560815.7783 0.4019 0.3372 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8345000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8345000 WRITING COORDINATES TO RESTART FILE AT STEP 8345000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8345000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8346000 -236.862 -13.0695 -103.303 -13.0703 -142.308 -113.911 -103.305 -113.911 -118.318 GPRESSURE: 8346000 -186.858 -5.63091 -124.714 16.5677 -112.477 -94.4189 -125.997 -104.215 -97.0577 PRESSAVG: 8346000 16.5717 -18.21 -2.042 -18.21 -35.4188 11.2415 -2.04203 11.2415 8.37066 GPRESSAVG: 8346000 16.7491 -18.2973 -1.75396 -17.7802 -35.2975 11.1919 -2.36482 11.5291 8.16231 TIMING: 8346000 CPU: 21949.8, 0.00262606/step Wall: 21949.8, 0.00262606/step, 1.20653 hours remaining, 208.113281 MB of memory in use. ENERGY: 8346000 591.7149 1762.3268 1723.8531 88.4228 -212188.1415 18093.4631 0.0000 0.0000 34447.2799 -155481.0810 298.7447 -189928.3609 -155393.6604 298.5178 -165.8293 -132.1308 561214.1482 -3.4921 -3.4620 PRESSURE: 8347000 -143.035 -53.4969 -94.0375 -53.4957 -171.51 -192.254 -94.036 -192.253 -21.3487 GPRESSURE: 8347000 -82.0403 -7.69352 -54.1606 -39.3128 -118.929 -147.367 -74.4212 -141.956 -33.5863 PRESSAVG: 8347000 6.11768 -34.3361 0.737874 -34.3361 -5.59508 39.1165 0.737902 39.1165 -5.99161 GPRESSAVG: 8347000 5.89032 -34.6405 0.455239 -34.3749 -5.723 39.0834 1.47896 39.0418 -5.68376 TIMING: 8347000 CPU: 21952.3, 0.00257432/step Wall: 21952.3, 0.00257432/step, 1.18204 hours remaining, 208.113281 MB of memory in use. ENERGY: 8347000 624.4601 1812.5615 1731.5480 109.6974 -212386.3245 18152.8692 0.0000 0.0000 34333.4033 -155621.7850 297.7571 -189955.1884 -155534.2245 299.2843 -111.9646 -78.1853 561286.4827 -1.8230 -1.8388 PRESSURE: 8348000 -157.088 15.5875 -102.52 15.5869 -209.482 105.299 -102.521 105.299 -186.074 GPRESSURE: 8348000 -168.984 -31.0559 -102.113 81.466 -144.418 149.796 -88.3668 82.2203 -151.116 PRESSAVG: 8348000 -8.1045 -19.1833 12.1778 -19.1834 45.2885 32.6146 12.1778 32.6145 -16.6552 GPRESSAVG: 8348000 -8.04764 -18.993 12.5042 -19.2923 45.1595 32.8907 11.4367 32.5574 -16.7293 TIMING: 8348000 CPU: 21954.9, 0.00257818/step Wall: 21954.9, 0.00257818/step, 1.1831 hours remaining, 208.113281 MB of memory in use. ENERGY: 8348000 606.5847 1824.2726 1697.0053 102.5506 -212241.7436 18030.5672 0.0000 0.0000 34332.7832 -155647.9801 297.7517 -189980.7633 -155555.4653 298.4425 -184.2146 -154.8396 561974.9907 6.8429 6.7942 LDB: ============= START OF LOAD BALANCING ============== 21958.8 LDB: ============== END OF LOAD BALANCING =============== 21958.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21958.8 LDB: ============= START OF LOAD BALANCING ============== 21959.1 LDB: Largest compute 5796 load 0.023528 is 19.6% of average load 0.119796 LDB: Average compute 0.001331 is 1.1% of average load 0.119796 LDB: TIME 21959.1 LOAD: AVG 0.119796 MAX 0.164836 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.641 MB LDB: TIME 21959.1 LOAD: AVG 0.119796 MAX 0.164836 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.844 MB LDB: TIME 21959.1 LOAD: AVG 0.119796 MAX 0.164836 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.844 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21959.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21959.1 PRESSURE: 8349000 24.8971 -34.4646 -47.5992 -34.4642 20.1819 -39.3938 -47.5989 -39.3927 -64.4263 GPRESSURE: 8349000 107.042 -44.6935 -71.5607 -9.05928 75.63 -57.1468 2.78162 1.13409 -100.914 PRESSAVG: 8349000 -26.2942 -2.64532 25.6275 -2.64527 27.3861 -8.59347 25.6275 -8.59346 10.9406 GPRESSAVG: 8349000 -26.0838 -2.62542 25.6037 -2.67529 27.4102 -9.02251 26.3929 -8.54892 10.7873 TIMING: 8349000 CPU: 21957.5, 0.00258547/step Wall: 21957.5, 0.00258547/step, 1.18573 hours remaining, 209.359375 MB of memory in use. ENERGY: 8349000 607.9531 1787.8316 1698.8962 99.6912 -212468.7853 18286.4946 0.0000 0.0000 34322.2442 -155665.6744 297.6603 -189987.9186 -155574.3985 298.4215 -6.4491 27.2526 561396.0325 4.0108 4.0379 PRESSURE: 8350000 -15.0071 -29.1803 -13.8079 -29.1796 171.964 71.7201 -13.807 71.7208 104.429 GPRESSURE: 8350000 74.27 -24.3101 -24.8209 -89.5341 183.844 96.0354 3.10086 47.9505 89.3365 PRESSAVG: 8350000 -5.3094 -16.393 -6.40166 -16.393 -4.47895 5.76558 -6.40167 5.76557 6.98224 GPRESSAVG: 8350000 -5.48762 -16.2103 -7.02197 -16.3291 -4.45941 5.85649 -6.34644 5.46216 6.99757 TIMING: 8350000 CPU: 21960.1, 0.00257687/step Wall: 21960.1, 0.00257687/step, 1.18107 hours remaining, 209.582031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8350000 560.5964 1744.9311 1717.6808 98.4279 -212364.1948 18268.3264 0.0000 0.0000 34493.0697 -155481.1625 299.1418 -189974.2322 -155395.5798 298.7173 87.1288 115.8167 559372.3065 -0.9354 -0.9832 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8350000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8350000 WRITING COORDINATES TO RESTART FILE AT STEP 8350000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8350000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8351000 96.3062 153.564 -118.768 153.562 322.483 40.9695 -118.768 40.97 -9.59076 GPRESSURE: 8351000 118.452 155.137 -133.177 158.917 346.457 -3.16274 -128.664 63.4745 40.0643 PRESSAVG: 8351000 6.03791 -1.83516 -15.7099 -1.83513 -6.46959 -3.53593 -15.7099 -3.53595 9.22326 GPRESSAVG: 8351000 6.21401 -1.8964 -15.0807 -1.75624 -6.54961 -3.6606 -16.5363 -3.15006 9.39085 TIMING: 8351000 CPU: 21962.7, 0.00261295/step Wall: 21962.7, 0.00261295/step, 1.19688 hours remaining, 209.582031 MB of memory in use. ENERGY: 8351000 575.2658 1797.0099 1709.7181 95.2836 -212457.0971 18320.4726 0.0000 0.0000 34695.6740 -155263.6731 300.8989 -189959.3471 -155179.2049 299.7744 136.3993 168.3243 559977.4678 2.9305 3.0184 PRESSURE: 8352000 -95.5627 45.8082 6.86227 45.8082 88.4186 -51.5634 6.86192 -51.565 104.197 GPRESSURE: 8352000 -61.9268 -16.8499 38.8272 70.8594 126.122 -58.6926 -39.834 -105.681 144.045 PRESSAVG: 8352000 13.5292 0.774426 -2.75387 0.774479 -24.8317 -25.2969 -2.75389 -25.2969 19.8305 GPRESSAVG: 8352000 13.5014 0.722357 -2.96021 0.91933 -24.7057 -25.0492 -2.10642 -25.6746 19.6607 TIMING: 8352000 CPU: 21965.3, 0.00258514/step Wall: 21965.3, 0.00258514/step, 1.18342 hours remaining, 209.582031 MB of memory in use. ENERGY: 8352000 608.7254 1817.1435 1727.7293 100.0948 -212535.0784 18338.7662 0.0000 0.0000 34573.3915 -155369.2276 299.8384 -189942.6191 -155275.4145 299.5951 32.3510 69.4135 562669.1318 2.8427 2.8188 LDB: ============= START OF LOAD BALANCING ============== 21969.2 LDB: ============== END OF LOAD BALANCING =============== 21969.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21969.2 LDB: ============= START OF LOAD BALANCING ============== 21969.4 LDB: Largest compute 5796 load 0.022382 is 18.7% of average load 0.119718 LDB: Average compute 0.001333 is 1.1% of average load 0.119718 LDB: TIME 21969.4 LOAD: AVG 0.119718 MAX 0.165361 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.156 MB LDB: TIME 21969.4 LOAD: AVG 0.119718 MAX 0.165361 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.156 MB LDB: TIME 21969.4 LOAD: AVG 0.119718 MAX 0.165361 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.156 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21969.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21969.5 PRESSURE: 8353000 59.8337 11.4137 -51.2136 11.4131 119.108 78.6144 -51.2132 78.6143 62.9272 GPRESSURE: 8353000 65.1754 -24.9946 -56.8749 5.56369 153.064 86.2282 -54.2934 28.0407 113.05 PRESSAVG: 8353000 -37.5076 6.47694 39.1508 6.47694 40.0845 -20.0472 39.1508 -20.0472 -20.0722 GPRESSAVG: 8353000 -37.4153 6.81733 38.8531 5.89107 40.2221 -20.1469 39.055 -20.0582 -20.2736 TIMING: 8353000 CPU: 21967.8, 0.00257986/step Wall: 21967.8, 0.00257986/step, 1.18028 hours remaining, 209.726562 MB of memory in use. ENERGY: 8353000 604.1162 1777.3618 1732.3616 114.7637 -212886.7587 18550.2713 0.0000 0.0000 34607.2862 -155500.5979 300.1323 -190107.8842 -155417.8509 298.8587 80.6231 110.4298 560714.5606 -5.8318 -5.8223 PRESSURE: 8354000 -261.829 -163.655 -20.4255 -163.655 31.9194 166.507 -20.4254 166.508 -60.4974 GPRESSURE: 8354000 -236.773 -27.2365 -50.6081 -233.618 58.0198 27.1585 -57.1816 175.09 -14.7151 PRESSAVG: 8354000 -21.6026 -46.9656 4.64993 -46.9656 11.5397 -5.30351 4.64992 -5.30351 2.72592 GPRESSAVG: 8354000 -21.373 -47.0783 4.6451 -46.2036 11.3398 -5.63888 4.73367 -4.79569 2.67344 TIMING: 8354000 CPU: 21970.4, 0.00258464/step Wall: 21970.4, 0.00258464/step, 1.18175 hours remaining, 209.960938 MB of memory in use. ENERGY: 8354000 651.9156 1812.9751 1715.1721 95.6046 -212286.3380 18173.1346 0.0000 0.0000 34511.8308 -155325.7052 299.3045 -189837.5359 -155236.0377 299.2576 -96.8023 -64.4894 561322.1586 -2.4457 -2.4533 PRESSURE: 8355000 -43.4036 43.3003 68.5431 43.3 -136.687 -23.0964 68.544 -23.0974 -84.8081 GPRESSURE: 8355000 -28.2904 11.7229 44.144 23.8315 -72.0112 46.0013 56.3937 -72.6572 -50.7613 PRESSAVG: 8355000 -13.1953 -14.1626 10.6648 -14.1626 -3.7366 -3.07077 10.6648 -3.0708 21.1871 GPRESSAVG: 8355000 -13.1754 -14.0691 10.8803 -14.4448 -3.70436 -2.74191 10.3877 -3.22719 21.3938 TIMING: 8355000 CPU: 21973, 0.00258559/step Wall: 21973, 0.00258559/step, 1.18147 hours remaining, 209.960938 MB of memory in use. ENERGY: 8355000 607.6914 1775.7433 1727.2241 105.4883 -212071.8371 18058.0656 0.0000 0.0000 34569.1070 -155228.5173 299.8012 -189797.6243 -155141.9869 299.8609 -88.2995 -50.3543 560694.1652 1.4184 1.5047 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8355000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8355000 WRITING COORDINATES TO RESTART FILE AT STEP 8355000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8355000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8356000 111.552 29.6113 48.1985 29.6123 -166.681 -105.183 48.197 -105.184 113.823 GPRESSURE: 8356000 131.552 -33.4241 88.2605 39.2947 -152.046 -91.6612 65.2986 -146.07 176.389 PRESSAVG: 8356000 14.0718 16.4622 -7.06024 16.4622 1.21089 -1.23727 -7.06027 -1.23728 -9.2131 GPRESSAVG: 8356000 14.3043 15.8822 -7.2124 16.1502 1.28803 -1.67339 -6.39992 -0.750572 -9.35653 TIMING: 8356000 CPU: 21975.6, 0.00259523/step Wall: 21975.6, 0.00259523/step, 1.18515 hours remaining, 209.960938 MB of memory in use. ENERGY: 8356000 587.1026 1741.4983 1709.5035 107.4062 -212357.2367 18271.5486 0.0000 0.0000 34486.3174 -155453.8601 299.0832 -189940.1775 -155365.7843 299.5491 19.5647 51.9648 561282.1543 2.0232 2.0786 LDB: ============= START OF LOAD BALANCING ============== 21979.5 LDB: ============== END OF LOAD BALANCING =============== 21979.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21979.5 LDB: ============= START OF LOAD BALANCING ============== 21979.8 LDB: Largest compute 5838 load 0.022908 is 19.1% of average load 0.119733 LDB: Average compute 0.001327 is 1.1% of average load 0.119733 LDB: TIME 21979.8 LOAD: AVG 0.119733 MAX 0.168635 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.469 MB LDB: TIME 21979.8 LOAD: AVG 0.119733 MAX 0.168635 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.539 MB LDB: TIME 21979.8 LOAD: AVG 0.119733 MAX 0.168635 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.539 MB LDB: ============== END OF LOAD BALANCING =============== 21979.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21979.8 PRESSURE: 8357000 -106.768 -190.113 -76.4077 -190.113 -59.8297 -168.766 -76.4075 -168.768 -30.6994 GPRESSURE: 8357000 -120.582 -175.6 -95.3067 -140.184 -51.5577 -88.0823 -57.3465 -183.315 76.2614 PRESSAVG: 8357000 20.7987 9.22843 -23.8051 9.22844 -9.22994 10.2439 -23.8051 10.2439 10.3766 GPRESSAVG: 8357000 20.7401 9.736 -23.4619 9.10169 -9.53459 10.1299 -24.5961 10.0331 10.7835 TIMING: 8357000 CPU: 21978.2, 0.00258611/step Wall: 21978.2, 0.00258611/step, 1.18027 hours remaining, 208.187500 MB of memory in use. ENERGY: 8357000 599.0392 1820.6455 1724.9546 102.3920 -211942.3123 18050.5938 0.0000 0.0000 34404.9768 -155239.7107 298.3778 -189644.6874 -155145.1899 298.7453 -65.7656 -31.9593 561589.2870 7.3151 7.3297 PRESSURE: 8358000 263.935 85.312 -287.099 85.313 185.189 26.3368 -287.099 26.3374 186.334 GPRESSURE: 8358000 303.884 119.074 -304.888 34.9858 210.268 44.3401 -171.58 7.27644 203.007 PRESSAVG: 8358000 -27.3004 -6.00046 -5.422 -6.00045 14.5568 19.7544 -5.42201 19.7544 29.9068 GPRESSAVG: 8358000 -27.2025 -5.75963 -5.30096 -5.6684 14.5542 20.1972 -5.28334 19.2458 29.9104 TIMING: 8358000 CPU: 21980.8, 0.00257703/step Wall: 21980.8, 0.00257703/step, 1.17541 hours remaining, 208.390625 MB of memory in use. ENERGY: 8358000 598.6771 1813.6746 1706.2735 97.8182 -212728.0295 18550.5030 0.0000 0.0000 34825.6983 -155135.3850 302.0265 -189961.0833 -155041.7512 299.8081 211.8191 239.0528 560116.9606 5.7211 5.7540 PRESSURE: 8359000 83.5083 -33.2332 -94.7043 -33.2323 382.633 -13.1791 -94.7044 -13.179 20.3582 GPRESSURE: 8359000 117.957 -11.5519 -88.6135 50.8892 409.047 -3.78624 -122.866 -19.8441 58.0664 PRESSAVG: 8359000 -16.9221 19.7158 11.7962 19.7158 21.663 -8.21227 11.7962 -8.2123 5.4801 GPRESSAVG: 8359000 -16.8268 19.5853 11.7451 19.4693 21.7042 -8.84901 11.8295 -7.62884 5.42241 TIMING: 8359000 CPU: 21983.4, 0.00258593/step Wall: 21983.4, 0.00258593/step, 1.17875 hours remaining, 208.390625 MB of memory in use. ENERGY: 8359000 602.1002 1793.1095 1710.0700 94.0943 -212621.8606 18624.0150 0.0000 0.0000 34613.2843 -155185.1872 300.1844 -189798.4716 -155087.4673 299.8426 162.1666 195.0235 562088.4058 3.4070 3.4333 PRESSURE: 8360000 4.08395 131.839 28.0032 131.839 241.728 -208.186 28.004 -208.185 215.409 GPRESSURE: 8360000 40.0967 107.468 110.491 60.3269 236.379 -124.925 -0.282762 -148.285 268.159 PRESSAVG: 8360000 -47.263 13.5811 -1.29107 13.5811 4.07251 -23.7394 -1.29111 -23.7394 16.021 GPRESSAVG: 8360000 -47.1801 13.289 -1.37642 13.9639 3.953 -23.616 -0.966734 -24.1771 15.9712 TIMING: 8360000 CPU: 21985.9, 0.00258898/step Wall: 21985.9, 0.00258898/step, 1.17943 hours remaining, 208.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8360000 607.8297 1798.5908 1718.1040 107.9699 -212635.8280 18598.8206 0.0000 0.0000 34449.3500 -155355.1629 298.7626 -189804.5129 -155259.6783 299.6302 153.7406 181.5448 561916.9345 -9.0565 -9.0853 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8360000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8360000 WRITING COORDINATES TO RESTART FILE AT STEP 8360000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8360000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 21991.2 LDB: ============== END OF LOAD BALANCING =============== 21991.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21991.2 LDB: ============= START OF LOAD BALANCING ============== 21991.4 LDB: Largest compute 5796 load 0.022970 is 19.2% of average load 0.119749 LDB: Average compute 0.001330 is 1.1% of average load 0.119749 LDB: TIME 21991.4 LOAD: AVG 0.119749 MAX 0.166169 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.672 MB LDB: TIME 21991.4 LOAD: AVG 0.119749 MAX 0.166169 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.672 MB LDB: TIME 21991.4 LOAD: AVG 0.119749 MAX 0.166169 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.672 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21991.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21991.4 PRESSURE: 8361000 111.086 -109.384 -171.708 -109.384 -114.613 -144.726 -171.707 -144.726 59.8582 GPRESSURE: 8361000 156.346 -70.0953 -211.367 -82.3878 2.21096 -178.855 -102.398 -149.631 3.54961 PRESSAVG: 8361000 7.1682 5.62078 -2.92982 5.62074 -28.3866 -34.9104 -2.92982 -34.9103 9.63368 GPRESSAVG: 8361000 7.44018 5.67868 -2.73968 5.3696 -28.4912 -34.9808 -3.20374 -35.0108 9.68266 TIMING: 8361000 CPU: 21989.8, 0.0038855/step Wall: 21989.8, 0.0038855/step, 1.76898 hours remaining, 207.343750 MB of memory in use. ENERGY: 8361000 584.2587 1786.2043 1722.3220 93.2933 -212315.7447 18204.3196 0.0000 0.0000 34370.6329 -155554.7140 298.0800 -189925.3469 -155459.1960 299.0305 18.7773 54.0354 559150.3595 -3.8616 -3.7894 PRESSURE: 8362000 30.6247 -69.529 29.7732 -69.5283 336.884 -36.3747 29.7736 -36.3752 79.4936 GPRESSURE: 8362000 127.718 -66.075 163.289 -99.6107 320.766 -76.1308 41.5987 -83.4422 111.726 PRESSAVG: 8362000 -25.3757 -25.4444 -13.7119 -25.4443 20.8171 -0.322581 -13.7119 -0.322584 -4.03485 GPRESSAVG: 8362000 -25.3627 -25.3088 -13.3068 -25.3949 20.7882 -0.626429 -13.8453 -0.00439535 -3.91903 TIMING: 8362000 CPU: 21992.4, 0.0025838/step Wall: 21992.4, 0.0025838/step, 1.17563 hours remaining, 207.359375 MB of memory in use. ENERGY: 8362000 591.8642 1739.4796 1734.9000 106.2036 -212449.9604 18450.1920 0.0000 0.0000 34405.0996 -155422.2214 298.3789 -189827.3210 -155320.9516 299.4636 149.0008 186.7369 562232.3875 -2.8645 -2.8312 PRESSURE: 8363000 134.215 166.067 30.4317 166.067 54.9441 -116.49 30.4326 -116.49 -194.803 GPRESSURE: 8363000 136.598 144.219 16.2326 121.322 97.942 -141.622 44.4721 -54.7914 -126.263 PRESSAVG: 8363000 50.3452 -22.2465 -6.09996 -22.2465 -56.7814 -19.8263 -6.09993 -19.8263 10.1332 GPRESSAVG: 8363000 50.1456 -22.2354 -6.60621 -22.2325 -56.6053 -19.6895 -5.90728 -19.821 10.1928 TIMING: 8363000 CPU: 21995, 0.00257959/step Wall: 21995, 0.00257959/step, 1.173 hours remaining, 207.359375 MB of memory in use. ENERGY: 8363000 575.6285 1752.4186 1726.1808 113.3843 -212166.2737 18260.8599 0.0000 0.0000 34493.0004 -155244.8012 299.1412 -189737.8016 -155151.7595 299.6934 -1.8811 36.0921 561451.0659 1.2323 1.2444 PRESSURE: 8364000 -336.826 27.2179 -88.1088 27.2188 -264.365 43.0107 -88.1085 43.0105 -476.391 GPRESSURE: 8364000 -317.134 129.161 -93.1135 -14.8493 -205.393 54.5233 -87.3824 70.2058 -452.997 PRESSAVG: 8364000 -18.8599 -14.7476 7.74929 -14.7476 17.1778 -4.45106 7.74928 -4.45102 1.09292 GPRESSAVG: 8364000 -18.4977 -14.5759 7.42156 -14.5546 17.0598 -4.5629 8.02623 -4.43639 1.11265 TIMING: 8364000 CPU: 21997.6, 0.00257878/step Wall: 21997.6, 0.00257878/step, 1.17191 hours remaining, 207.359375 MB of memory in use. ENERGY: 8364000 582.9740 1815.8581 1703.7986 96.5026 -211733.2353 17632.7901 0.0000 0.0000 34640.3628 -155260.9490 300.4192 -189901.3119 -155168.2412 299.0994 -359.1940 -325.1746 563909.1473 -0.1964 -0.1084 LDB: ============= START OF LOAD BALANCING ============== 22001.5 LDB: ============== END OF LOAD BALANCING =============== 22001.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22001.5 LDB: ============= START OF LOAD BALANCING ============== 22001.8 LDB: Largest compute 5796 load 0.022412 is 18.7% of average load 0.119700 LDB: Average compute 0.001330 is 1.1% of average load 0.119700 LDB: TIME 22001.8 LOAD: AVG 0.1197 MAX 0.167632 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.641 MB LDB: TIME 22001.8 LOAD: AVG 0.1197 MAX 0.167632 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.719 MB LDB: TIME 22001.8 LOAD: AVG 0.1197 MAX 0.167632 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.719 MB LDB: ============== END OF LOAD BALANCING =============== 22001.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22001.8 PRESSURE: 8365000 12.6491 -113.188 87.221 -113.188 -109.873 19.4624 87.2212 19.4622 -10.23 GPRESSURE: 8365000 75.7769 -89.7876 15.703 -90.3665 -115.456 31.754 82.3714 -17.315 33.4055 PRESSAVG: 8365000 -16.5726 2.54978 -9.24384 2.54972 11.058 19.7261 -9.24385 19.7261 -7.59135 GPRESSAVG: 8365000 -16.7072 1.94955 -9.06339 2.51907 11.3437 19.7232 -9.29309 19.5899 -7.8092 TIMING: 8365000 CPU: 22000.2, 0.00259246/step Wall: 22000.2, 0.00259246/step, 1.17741 hours remaining, 209.597656 MB of memory in use. ENERGY: 8365000 587.0265 1852.9225 1714.3383 102.2070 -212187.1637 18188.8893 0.0000 0.0000 34663.9423 -155077.8378 300.6237 -189741.7800 -154986.8938 299.9212 -35.8180 -2.0913 561159.3078 -4.3686 -4.3909 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8365000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8365000 WRITING COORDINATES TO RESTART FILE AT STEP 8365000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8365000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8366000 16.1783 35.1559 33.2855 35.1551 -77.5574 64.6251 33.2853 64.6245 -166.523 GPRESSURE: 8366000 73.4833 -64.5979 14.5474 85.6209 -82.1912 106.448 37.2428 -8.97966 -118.573 PRESSAVG: 8366000 5.8621 -22.5805 -10.4886 -22.5805 -13.9073 -11.7532 -10.4886 -11.7532 11.5469 GPRESSAVG: 8366000 5.74085 -22.7314 -10.8189 -22.4955 -13.9911 -12.1014 -10.5004 -11.6818 11.5992 TIMING: 8366000 CPU: 22002.8, 0.00261578/step Wall: 22002.8, 0.00261578/step, 1.18727 hours remaining, 209.597656 MB of memory in use. ENERGY: 8366000 623.5355 1786.1208 1725.4964 94.5728 -212216.8666 18222.9223 0.0000 0.0000 34460.4698 -155303.7490 298.8591 -189764.2188 -155206.2785 299.3019 -75.9672 -42.4270 561248.0983 1.1672 1.1163 PRESSURE: 8367000 53.7588 -75.6902 -1.57765 -75.6901 10.3684 -29.0401 -1.57885 -29.0398 257.871 GPRESSURE: 8367000 88.2164 -139.07 -10.1312 -56.2686 85.3994 -64.9393 -2.9506 88.0349 267.088 PRESSAVG: 8367000 9.34012 -38.3794 -14.7587 -38.3794 13.0346 10.7266 -14.7587 10.7266 -22.0222 GPRESSAVG: 8367000 9.46492 -38.0212 -14.5596 -38.6201 12.9258 10.9005 -14.6841 10.7978 -22.2573 TIMING: 8367000 CPU: 22005.4, 0.00257686/step Wall: 22005.4, 0.00257686/step, 1.16889 hours remaining, 209.597656 MB of memory in use. ENERGY: 8367000 624.4806 1813.8756 1730.0870 99.1181 -212300.2515 18526.2215 0.0000 0.0000 34447.3825 -155059.0863 298.7456 -189506.4688 -154969.5650 300.3837 107.3326 146.9014 562849.3539 0.1175 0.0445 PRESSURE: 8368000 -116.542 20.7124 35.365 20.7131 -91.3023 -7.67142 35.3651 -7.6709 -33.7908 GPRESSURE: 8368000 -97.7797 5.34579 33.2427 34.7414 -49.1407 93.5796 78.2821 -54.6565 10.5172 PRESSAVG: 8368000 -13.8516 9.5795 -5.67505 9.57951 -28.9981 -17.0582 -5.67508 -17.0582 37.1153 GPRESSAVG: 8368000 -14.0176 9.863 -5.43003 9.40966 -29.0796 -17.1233 -5.51742 -16.9074 37.1348 TIMING: 8368000 CPU: 22007.9, 0.00258187/step Wall: 22007.9, 0.00258187/step, 1.17045 hours remaining, 209.597656 MB of memory in use. ENERGY: 8368000 607.0701 1793.2720 1735.1338 96.5380 -212195.3396 18097.3303 0.0000 0.0000 34687.6601 -155178.3355 300.8294 -189865.9956 -155086.9496 299.3887 -80.5449 -45.4677 562651.3050 -1.9114 -1.9875 LDB: ============= START OF LOAD BALANCING ============== 22011.9 LDB: ============== END OF LOAD BALANCING =============== 22011.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22011.9 LDB: ============= START OF LOAD BALANCING ============== 22012.1 LDB: Largest compute 5796 load 0.022336 is 18.7% of average load 0.119758 LDB: Average compute 0.001327 is 1.1% of average load 0.119758 LDB: TIME 22012.1 LOAD: AVG 0.119758 MAX 0.16743 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.32 MB LDB: TIME 22012.1 LOAD: AVG 0.119758 MAX 0.16743 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.324 MB LDB: TIME 22012.1 LOAD: AVG 0.119758 MAX 0.16743 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.324 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22012.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22012.1 PRESSURE: 8369000 176.653 74.9966 -8.95159 74.9963 197.131 -45.1895 -8.95242 -45.1881 -48.2698 GPRESSURE: 8369000 183.105 61.5991 6.33076 106.446 264.622 14.5121 -11.3334 -20.1086 -17.2269 PRESSAVG: 8369000 -26.9378 -5.0792 -13.1815 -5.07918 12.8719 42.1049 -13.1815 42.1049 22.7897 GPRESSAVG: 8369000 -26.9063 -5.37375 -13.2037 -4.91085 13.1008 42.2393 -13.2613 41.8446 22.4464 TIMING: 8369000 CPU: 22010.5, 0.00259721/step Wall: 22010.5, 0.00259721/step, 1.17668 hours remaining, 207.355469 MB of memory in use. ENERGY: 8369000 587.7955 1786.1986 1697.9747 110.2866 -212360.6067 18380.3049 0.0000 0.0000 34542.6579 -155255.3884 299.5718 -189798.0463 -155152.7642 299.6875 108.5046 143.4999 562727.8702 2.9079 2.8803 PRESSURE: 8370000 67.5945 -4.28174 -5.88909 -4.28178 -52.375 22.5672 -5.88883 22.5679 -304.308 GPRESSURE: 8370000 131.804 27.2759 57.6815 -26.9665 -80.2121 -14.8822 -83.8301 79.3038 -234.989 PRESSAVG: 8370000 12.3295 0.368855 33.9498 0.368895 17.5139 -0.000768065 33.9498 -0.000755985 -28.2864 GPRESSAVG: 8370000 12.331 -0.095431 34.4932 0.862933 17.3678 0.0907284 33.2043 -0.00991339 -28.2088 TIMING: 8370000 CPU: 22013.1, 0.002582/step Wall: 22013.1, 0.002582/step, 1.16907 hours remaining, 207.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8370000 571.3804 1755.7182 1707.5463 97.7173 -212126.3168 18087.4781 0.0000 0.0000 34330.0850 -155576.3914 297.7283 -189906.4764 -155482.2810 298.8029 -96.3627 -61.1323 561875.9754 0.5190 0.4967 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8370000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8370000 WRITING COORDINATES TO RESTART FILE AT STEP 8370000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8370000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8371000 -55.6652 119.085 -119.077 119.085 -176.266 -30.6132 -119.076 -30.6121 9.50792 GPRESSURE: 8371000 -60.0306 113.59 -142.172 145.996 -115.446 -69.7238 -59.7794 -6.18257 44.5615 PRESSAVG: 8371000 9.32302 -6.53869 -10.8994 -6.53868 -15.9088 7.08186 -10.8995 7.08183 33.6589 GPRESSAVG: 8371000 9.19298 -6.56328 -11.3548 -6.52703 -15.8927 6.72299 -10.1376 7.10538 33.7047 TIMING: 8371000 CPU: 22015.7, 0.00258673/step Wall: 22015.7, 0.00258673/step, 1.17049 hours remaining, 207.761719 MB of memory in use. ENERGY: 8371000 594.3174 1720.6522 1728.7038 106.1803 -212401.1085 18133.9927 0.0000 0.0000 34601.7807 -155515.4816 300.0846 -190117.2623 -155421.1202 298.9683 -74.1411 -43.6385 561941.5264 9.0244 9.0017 PRESSURE: 8372000 -21.4144 -48.0764 1.75734 -48.0756 74.5333 -28.8011 1.75747 -28.7998 -206.448 GPRESSURE: 8372000 -37.3231 76.4441 8.05908 -148.252 90.3648 -33.4315 68.4937 77.3651 -98.3366 PRESSAVG: 8372000 33.7419 8.22046 -7.81818 8.22047 -27.6599 -10.7618 -7.81818 -10.7618 -9.65779 GPRESSAVG: 8372000 33.8811 8.75509 -7.52293 7.80971 -27.7338 -10.5621 -8.08191 -10.4656 -9.88525 TIMING: 8372000 CPU: 22018.3, 0.00257367/step Wall: 22018.3, 0.00257367/step, 1.16387 hours remaining, 207.761719 MB of memory in use. ENERGY: 8372000 581.2368 1763.1872 1712.0477 107.3871 -212277.1523 18147.3626 0.0000 0.0000 34623.4640 -155342.4668 300.2726 -189965.9308 -155249.5782 299.2878 -51.1096 -15.0983 561370.7310 -1.1919 -1.2460 LDB: ============= START OF LOAD BALANCING ============== 22022.2 LDB: ============== END OF LOAD BALANCING =============== 22022.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22022.2 LDB: ============= START OF LOAD BALANCING ============== 22022.5 LDB: Largest compute 5838 load 0.021776 is 18.2% of average load 0.119787 LDB: Average compute 0.001326 is 1.1% of average load 0.119787 LDB: TIME 22022.5 LOAD: AVG 0.119787 MAX 0.165511 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.715 MB LDB: TIME 22022.5 LOAD: AVG 0.119787 MAX 0.165511 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.734 MB LDB: TIME 22022.5 LOAD: AVG 0.119787 MAX 0.165511 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.734 MB LDB: ============== END OF LOAD BALANCING =============== 22022.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22022.5 PRESSURE: 8373000 -74.7354 65.4206 -88.1249 65.4214 -34.9848 51.4463 -88.1256 51.4453 -206.341 GPRESSURE: 8373000 -66.5842 73.9931 23.7275 79.8183 -11.8135 42.8256 -107.992 121.999 -128.926 PRESSAVG: 8373000 2.72261 2.18304 -6.38004 2.18305 -45.2682 15.4352 -6.38003 15.4352 38.6471 GPRESSAVG: 8373000 2.49764 1.96507 -6.81448 2.7621 -45.4793 15.3778 -6.3313 14.9606 38.8124 TIMING: 8373000 CPU: 22020.9, 0.00259185/step Wall: 22020.9, 0.00259185/step, 1.17137 hours remaining, 207.558594 MB of memory in use. ENERGY: 8373000 577.0495 1822.3760 1735.6698 90.0920 -212483.9583 18354.4910 0.0000 0.0000 34570.3939 -155333.8861 299.8124 -189904.2800 -155237.6507 299.6440 -105.3537 -69.1078 561825.9950 -1.2995 -1.3898 PRESSURE: 8374000 2.01314 144.616 -104.188 144.617 -176.618 -11.6009 -104.188 -11.6011 -35.1786 GPRESSURE: 8374000 9.64907 66.3819 -141.034 113.775 -103.945 -0.690714 -150.189 -44.6162 6.32708 PRESSAVG: 8374000 -17.5968 51.1598 -12.9287 51.1598 29.9317 29.1319 -12.9287 29.1318 12.4315 GPRESSAVG: 8374000 -17.6014 51.3481 -13.157 50.4966 30.1474 29.2647 -13.2629 29.3514 12.2627 TIMING: 8374000 CPU: 22023.4, 0.0025672/step Wall: 22023.4, 0.0025672/step, 1.15952 hours remaining, 207.761719 MB of memory in use. ENERGY: 8374000 617.7337 1827.5241 1692.0431 103.3486 -212586.3208 18300.8145 0.0000 0.0000 34414.5326 -155630.3243 298.4607 -190044.8569 -155535.6194 298.8178 -69.9277 -29.3230 562345.5725 8.2555 8.2696 PRESSURE: 8375000 52.52 -106.861 -14.2721 -106.861 -62.3686 -63.3072 -14.2724 -63.3065 48.1627 GPRESSURE: 8375000 105.325 -66.1642 -105.291 -63.0403 -60.914 -69.2656 109.542 -108.543 93.3035 PRESSAVG: 8375000 7.97214 13.2581 -14.7985 13.2581 -3.64246 1.7866 -14.7985 1.78661 12.3837 GPRESSAVG: 8375000 7.84643 12.8788 -14.9405 13.3455 -3.79085 2.14143 -14.2318 1.50255 12.4522 TIMING: 8375000 CPU: 22026, 0.0025706/step Wall: 22026, 0.0025706/step, 1.16034 hours remaining, 207.761719 MB of memory in use. ENERGY: 8375000 592.4216 1748.2458 1700.6277 104.5634 -212771.3919 18351.8313 0.0000 0.0000 34590.3260 -155683.3762 299.9852 -190273.7021 -155596.1138 297.7722 12.7714 45.9048 560206.0842 5.5711 5.5026 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8375000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8375000 WRITING COORDINATES TO RESTART FILE AT STEP 8375000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8375000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8376000 180.079 -83.7992 -52.5603 -83.7996 159.208 -214.832 -52.5592 -214.833 146.356 GPRESSURE: 8376000 198.778 -151.891 -93.0297 -16.8014 206.274 -173.864 -13.2805 -172.962 188.777 PRESSAVG: 8376000 16.5268 -42.4001 33.9841 -42.4001 -33.6771 -29.1098 33.9841 -29.1099 5.40042 GPRESSAVG: 8376000 16.6249 -42.4698 34.7312 -42.5132 -33.7274 -29.2951 33.9018 -29.2244 5.31361 TIMING: 8376000 CPU: 22028.7, 0.00266745/step Wall: 22028.7, 0.00266745/step, 1.20332 hours remaining, 207.761719 MB of memory in use. ENERGY: 8376000 600.8173 1814.8204 1714.0468 104.9636 -213303.4278 18757.4887 0.0000 0.0000 34456.9346 -155854.3565 298.8284 -190311.2910 -155763.5675 297.9130 161.8812 197.9430 561055.1345 -3.9166 -3.9296 LDB: ============= START OF LOAD BALANCING ============== 22032.6 LDB: ============== END OF LOAD BALANCING =============== 22032.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22032.6 LDB: ============= START OF LOAD BALANCING ============== 22032.9 LDB: Largest compute 5838 load 0.021353 is 17.8% of average load 0.119758 LDB: Average compute 0.001323 is 1.1% of average load 0.119758 LDB: TIME 22032.9 LOAD: AVG 0.119758 MAX 0.168512 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.59 MB LDB: TIME 22032.9 LOAD: AVG 0.119758 MAX 0.168512 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.664 MB LDB: TIME 22032.9 LOAD: AVG 0.119758 MAX 0.168512 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.664 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22032.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22032.9 PRESSURE: 8377000 -98.4039 -74.2664 222.493 -74.2662 100.628 -77.657 222.494 -77.6578 -33.0903 GPRESSURE: 8377000 -97.9937 -1.07598 289.831 -22.5404 171.617 -85.6564 218.273 -33.6676 -1.70008 PRESSAVG: 8377000 12.6534 -1.8364 1.14964 -1.8364 0.684371 -0.762317 1.14968 -0.762329 -6.90416 GPRESSAVG: 8377000 12.6315 -1.74529 0.64526 -1.77758 0.799454 -1.07588 1.28455 -0.539667 -6.89947 TIMING: 8377000 CPU: 22031.3, 0.00259288/step Wall: 22031.3, 0.00259288/step, 1.16895 hours remaining, 207.421875 MB of memory in use. ENERGY: 8377000 588.4467 1809.1852 1719.1195 94.7283 -212852.8296 18444.6435 0.0000 0.0000 34566.7963 -155629.9101 299.7812 -190196.7064 -155534.7561 298.4811 -10.2889 23.9745 562214.7661 2.1445 2.1772 PRESSURE: 8378000 -194.909 -22.8567 51.0604 -22.8571 224.292 -58.0315 51.0588 -58.0314 82.647 GPRESSURE: 8378000 -128.071 54.5699 9.04438 -118.946 234.508 -6.6014 130.533 -124.116 117.559 PRESSAVG: 8378000 -31.6304 31.5643 15.9254 31.5643 6.72461 -22.8502 15.9254 -22.8502 26.704 GPRESSAVG: 8378000 -31.2843 31.9996 15.7888 31.2262 6.88993 -22.9894 15.896 -22.8358 26.6294 TIMING: 8378000 CPU: 22033.8, 0.00256908/step Wall: 22033.8, 0.00256908/step, 1.15751 hours remaining, 207.421875 MB of memory in use. ENERGY: 8378000 605.8561 1758.6864 1736.9023 113.0427 -212701.9542 18417.3768 0.0000 0.0000 34231.6703 -155838.4197 296.8748 -190070.0899 -155743.3103 298.2887 37.3431 74.6652 561791.7510 0.5994 0.7450 PRESSURE: 8379000 -224.854 -97.8414 132.855 -97.8403 -47.9484 99.1732 132.855 99.1721 -232.353 GPRESSURE: 8379000 -221.854 -49.185 167.407 -125.229 -61.4806 158.656 138.472 20.6359 -118.354 PRESSAVG: 8379000 -7.93002 -15.0423 1.42851 -15.0423 -2.2752 2.35041 1.42854 2.35048 7.47531 GPRESSAVG: 8379000 -8.17122 -15.5948 1.57556 -14.6539 -2.40102 2.28344 1.183 2.28806 7.75643 TIMING: 8379000 CPU: 22036.4, 0.00257096/step Wall: 22036.4, 0.00257096/step, 1.15764 hours remaining, 207.421875 MB of memory in use. ENERGY: 8379000 587.0974 1765.3118 1729.9650 103.0915 -212741.5628 18248.1740 0.0000 0.0000 34460.6807 -155847.2423 298.8609 -190307.9230 -155750.5906 297.7757 -168.3852 -133.8962 561950.1213 -0.9100 -0.9386 PRESSURE: 8380000 -273.572 -7.69699 19.4101 -7.6969 -10.4141 59.8123 19.4101 59.8137 69.5829 GPRESSURE: 8380000 -215.127 -27.7167 -28.6333 29.9824 27.1778 17.3192 53.1599 106.233 67.0209 PRESSAVG: 8380000 -22.3049 23.9438 -6.59692 23.9438 24.5826 -16.2732 -6.59697 -16.2732 1.76271 GPRESSAVG: 8380000 -22.1426 23.7556 -5.96172 24.175 24.6391 -15.65 -6.9948 -16.7179 1.6874 TIMING: 8380000 CPU: 22039, 0.00257078/step Wall: 22039, 0.00257078/step, 1.15685 hours remaining, 207.421875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8380000 577.4887 1761.4394 1714.2605 103.3993 -212465.1945 18186.2327 0.0000 0.0000 34105.0718 -156017.3020 295.7769 -190122.3738 -155922.9748 297.5687 -71.4676 -40.3094 561699.5998 1.3468 1.3946 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8380000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8380000 WRITING COORDINATES TO RESTART FILE AT STEP 8380000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8380000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 22043 LDB: ============== END OF LOAD BALANCING =============== 22043 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22043 LDB: ============= START OF LOAD BALANCING ============== 22043.2 LDB: Largest compute 5839 load 0.021827 is 18.2% of average load 0.119716 LDB: Average compute 0.001324 is 1.1% of average load 0.119716 LDB: TIME 22043.2 LOAD: AVG 0.119716 MAX 0.164433 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.312 MB LDB: TIME 22043.2 LOAD: AVG 0.119716 MAX 0.164433 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.465 MB LDB: TIME 22043.2 LOAD: AVG 0.119716 MAX 0.164433 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.465 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22043.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22043.2 PRESSURE: 8381000 -52.7451 17.8257 17.5527 17.8255 -272.645 155.788 17.5525 155.789 -184.972 GPRESSURE: 8381000 -18.3688 4.0112 -29.4564 49.7163 -243.808 213.39 39.9297 211.294 -147.953 PRESSAVG: 8381000 -44.4787 -8.04389 -1.06706 -8.04388 36.0001 22.2446 -1.067 22.2446 30.1133 GPRESSAVG: 8381000 -44.6113 -7.64108 -1.51053 -8.57566 36.221 22.0513 -0.815031 22.5587 30.2104 TIMING: 8381000 CPU: 22041.6, 0.00264357/step Wall: 22041.6, 0.00264357/step, 1.18887 hours remaining, 210.007812 MB of memory in use. ENERGY: 8381000 526.5056 1747.4380 1728.4955 104.6324 -212283.8591 17947.4398 0.0000 0.0000 34446.6233 -155782.7245 298.7390 -190229.3478 -155692.9041 298.0105 -170.1205 -136.7099 561159.0616 7.2116 7.2733 PRESSURE: 8382000 243.131 -105.188 88.5116 -105.188 -206.532 -94.3547 88.5114 -94.355 56.2885 GPRESSURE: 8382000 183.952 -228.685 11.5271 -28.4465 -168.61 -32.4216 32.2008 -206.12 180.482 PRESSAVG: 8382000 -28.619 -5.54288 18.1589 -5.54289 39.2272 7.85871 18.1589 7.85873 -10.0059 GPRESSAVG: 8382000 -28.4828 -5.54623 17.8787 -5.21284 39.1241 7.86493 18.548 7.99574 -9.97259 TIMING: 8382000 CPU: 22044.2, 0.0025661/step Wall: 22044.2, 0.0025661/step, 1.15332 hours remaining, 210.281250 MB of memory in use. ENERGY: 8382000 578.2362 1786.1739 1717.9287 105.8297 -212357.4569 18242.7367 0.0000 0.0000 34377.0350 -155549.5167 298.1355 -189926.5517 -155466.1037 298.3335 30.9623 65.2750 560870.1163 0.2008 0.2229 PRESSURE: 8383000 -93.2615 43.1305 -134.532 43.1312 -179.749 39.2726 -134.533 39.2733 -92.5991 GPRESSURE: 8383000 3.86128 57.0037 -62.162 42.5541 -208.315 -57.5731 -190.96 94.1409 -51.7442 PRESSAVG: 8383000 5.53164 -13.0611 -63.1911 -13.0611 -13.2075 -12.8037 -63.1911 -12.8037 14.6619 GPRESSAVG: 8383000 5.86548 -12.9783 -62.8242 -13.3656 -13.1405 -12.9263 -63.2024 -12.9671 14.4785 TIMING: 8383000 CPU: 22046.8, 0.0025741/step Wall: 22046.8, 0.0025741/step, 1.1562 hours remaining, 210.281250 MB of memory in use. ENERGY: 8383000 598.8285 1799.6102 1729.5418 104.9340 -211933.6102 18054.4948 0.0000 0.0000 34549.4593 -155096.7414 299.6308 -189646.2007 -155008.6424 299.4681 -121.8699 -85.3993 563624.6436 2.3287 2.4012 PRESSURE: 8384000 187.761 45.7723 23.2418 45.7712 75.4407 76.7053 23.2401 76.7065 42.0864 GPRESSURE: 8384000 217.002 26.6957 -6.23515 177.152 120.282 36.1343 13.345 160.311 69.2757 PRESSAVG: 8384000 0.301055 -8.12721 -3.33802 -8.12723 0.294316 -27.1435 -3.33804 -27.1435 6.29186 GPRESSAVG: 8384000 0.307049 -8.01738 -3.37243 -7.91497 0.536435 -26.9638 -2.99991 -26.8481 6.21867 TIMING: 8384000 CPU: 22049.3, 0.00257948/step Wall: 22049.3, 0.00257948/step, 1.1579 hours remaining, 210.281250 MB of memory in use. ENERGY: 8384000 610.5675 1789.0609 1721.8892 107.8216 -212238.9646 18219.6319 0.0000 0.0000 34387.7621 -155402.2313 298.2285 -189789.9934 -155311.5188 299.5786 101.7627 135.5200 559347.2484 2.2957 2.3541 LDB: ============= START OF LOAD BALANCING ============== 22053.3 LDB: ============== END OF LOAD BALANCING =============== 22053.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22053.3 LDB: ============= START OF LOAD BALANCING ============== 22053.5 LDB: Largest compute 5838 load 0.022173 is 18.5% of average load 0.119827 LDB: Average compute 0.001330 is 1.1% of average load 0.119827 LDB: TIME 22053.5 LOAD: AVG 0.119827 MAX 0.167721 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.863 MB LDB: TIME 22053.5 LOAD: AVG 0.119827 MAX 0.167721 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.066 MB LDB: TIME 22053.5 LOAD: AVG 0.119827 MAX 0.167721 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.066 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22053.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22053.5 PRESSURE: 8385000 13.4417 -88.3015 90.6585 -88.3004 3.57558 83.6411 90.6589 83.6407 52.2068 GPRESSURE: 8385000 52.1695 -113.819 68.5892 -70.75 -4.32909 120.053 175.357 121.321 123.713 PRESSAVG: 8385000 14.5952 10.7598 -0.775137 10.7598 1.0573 -0.397856 -0.775137 -0.397757 -26.7867 GPRESSAVG: 8385000 14.3738 10.3431 -0.655377 10.7919 0.823404 -0.643717 -1.24563 -0.291857 -26.6661 TIMING: 8385000 CPU: 22051.9, 0.00259572/step Wall: 22051.9, 0.00259572/step, 1.16447 hours remaining, 208.957031 MB of memory in use. ENERGY: 8385000 610.3777 1805.8187 1725.0642 105.9124 -212267.3648 18243.7121 0.0000 0.0000 34494.4766 -155282.0031 299.1540 -189776.4797 -155188.0500 299.6166 23.0747 57.1845 560412.7679 -3.7114 -3.8229 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8385000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8385000 WRITING COORDINATES TO RESTART FILE AT STEP 8385000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8385000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8386000 -333.746 -27.4456 64.567 -27.4459 198.8 -65.2919 64.5667 -65.291 -131.506 GPRESSURE: 8386000 -261.143 -30.9544 86.2043 28.1053 198.094 -123.039 49.457 -12.3942 -100.906 PRESSAVG: 8386000 10.5106 2.91105 13.3581 2.91101 14.9955 4.3275 13.3581 4.32755 -3.27701 GPRESSAVG: 8386000 10.4134 2.398 13.1527 3.18166 15.0086 4.62073 13.9377 4.11584 -3.20412 TIMING: 8386000 CPU: 22054.5, 0.00259051/step Wall: 22054.5, 0.00259051/step, 1.16141 hours remaining, 209.226562 MB of memory in use. ENERGY: 8386000 622.8737 1747.9073 1683.8667 108.6524 -212271.8388 18075.8009 0.0000 0.0000 34643.6390 -155389.0987 300.4476 -190032.7377 -155299.7849 299.3086 -88.8175 -54.6515 560344.3216 7.4097 7.4060 PRESSURE: 8387000 -258.829 226.321 -142.423 226.32 -189.956 41.3883 -142.423 41.3882 156.242 GPRESSURE: 8387000 -245.794 207.272 -130.337 265.488 -157.537 109.612 -74.7979 15.6045 210.562 PRESSAVG: 8387000 -14.5839 -0.431792 -2.56997 -0.431798 -18.169 -10.7122 -2.56999 -10.7122 32.905 GPRESSAVG: 8387000 -14.371 0.314698 -2.52644 -0.643933 -18.1883 -10.6761 -2.77063 -10.5815 32.964 TIMING: 8387000 CPU: 22057.1, 0.00256792/step Wall: 22057.1, 0.00256792/step, 1.15057 hours remaining, 209.226562 MB of memory in use. ENERGY: 8387000 553.0770 1847.5417 1713.4884 107.6739 -212545.6422 18248.7818 0.0000 0.0000 34613.8805 -155461.1989 300.1895 -190075.0794 -155364.4726 299.4081 -97.5145 -64.2563 562233.3992 0.0507 0.1349 PRESSURE: 8388000 -198.166 -4.21331 -95.0863 -4.21316 272.826 1.23571 -95.0853 1.23482 227.253 GPRESSURE: 8388000 -141.11 5.26373 -160.216 19.0819 274.555 114.216 -25.8483 -11.7964 266.003 PRESSAVG: 8388000 -9.79591 31.1937 -16.18 31.1937 -10.7676 11.8769 -16.18 11.8769 16.1557 GPRESSAVG: 8388000 -9.64726 30.5604 -16.059 31.3809 -10.6657 12.0305 -16.1576 11.604 15.9368 TIMING: 8388000 CPU: 22059.7, 0.00256545/step Wall: 22059.7, 0.00256545/step, 1.14875 hours remaining, 209.312500 MB of memory in use. ENERGY: 8388000 587.6717 1816.7742 1730.4771 110.4608 -212385.0376 18330.0206 0.0000 0.0000 34403.1359 -155406.4973 298.3618 -189809.6332 -155308.0478 299.2353 100.6379 133.1493 561760.3185 -1.4693 -1.4587 LDB: ============= START OF LOAD BALANCING ============== 22063.6 LDB: ============== END OF LOAD BALANCING =============== 22063.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22063.6 LDB: ============= START OF LOAD BALANCING ============== 22063.8 LDB: Largest compute 5838 load 0.022127 is 18.5% of average load 0.119825 LDB: Average compute 0.001317 is 1.1% of average load 0.119825 LDB: TIME 22063.9 LOAD: AVG 0.119825 MAX 0.169989 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.852 MB LDB: TIME 22063.9 LOAD: AVG 0.119825 MAX 0.169989 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.855 MB LDB: TIME 22063.9 LOAD: AVG 0.119825 MAX 0.169989 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.855 MB LDB: ============== END OF LOAD BALANCING =============== 22063.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22063.9 PRESSURE: 8389000 222.853 -48.5105 -4.7293 -48.5114 -152.434 19.6809 -4.72887 19.6804 -76.0055 GPRESSURE: 8389000 267.979 -105.09 -56.3689 -38.4748 -125.773 15.7742 32.1324 14.9856 -37.7073 PRESSAVG: 8389000 3.19189 27.0138 -10.9141 27.0138 35.6086 48.1826 -10.9141 48.1826 -31.087 GPRESSAVG: 8389000 3.19217 27.4289 -11.2617 26.963 35.4064 48.2733 -10.643 47.6364 -30.9576 TIMING: 8389000 CPU: 22062.2, 0.00258346/step Wall: 22062.2, 0.00258346/step, 1.1561 hours remaining, 207.339844 MB of memory in use. ENERGY: 8389000 599.8050 1749.2449 1704.4919 97.7378 -212475.3451 18259.0313 0.0000 0.0000 34690.5050 -155374.5292 300.8540 -190065.0341 -155282.6600 299.3121 -1.8623 34.8329 560716.4040 2.5712 2.5470 PRESSURE: 8390000 74.5469 56.1602 -136.28 56.1613 -72.8059 15.6857 -136.279 15.6882 20.6474 GPRESSURE: 8390000 89.7188 -15.8211 -149.034 126.881 -24.8288 57.6746 -110.294 24.6283 60.7614 PRESSAVG: 8390000 -16.3683 -2.4681 4.14399 -2.46808 50.3802 3.92898 4.14398 3.929 -27.4927 GPRESSAVG: 8390000 -16.5572 -2.31499 4.02189 -2.55164 50.4623 4.32548 3.90653 4.09249 -27.403 TIMING: 8390000 CPU: 22064.8, 0.0025706/step Wall: 22064.8, 0.0025706/step, 1.14963 hours remaining, 207.339844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8390000 606.2117 1816.1492 1709.3430 105.6026 -212643.9182 18385.0923 0.0000 0.0000 34436.4970 -155585.0223 298.6512 -190021.5194 -155491.3208 299.8748 7.4628 41.8838 560719.9454 2.1731 2.1674 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8390000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8390000 WRITING COORDINATES TO RESTART FILE AT STEP 8390000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8390000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8391000 258.249 -25.4038 -128.942 -25.4031 40.9514 -226.424 -128.942 -226.422 -48.6326 GPRESSURE: 8391000 265.179 -40.8889 -78.6129 -22.3666 106.268 -217.934 -123.232 -207.23 -12.9136 PRESSAVG: 8391000 -5.96563 -5.52452 -10.4598 -5.52457 10.3636 -17.5944 -10.4598 -17.5944 -0.650665 GPRESSAVG: 8391000 -5.86778 -5.59077 -10.3009 -5.46328 10.6152 -17.8821 -10.5234 -16.7364 -0.70381 TIMING: 8391000 CPU: 22067.5, 0.00266691/step Wall: 22067.5, 0.00266691/step, 1.19196 hours remaining, 207.500000 MB of memory in use. ENERGY: 8391000 587.9423 1776.3821 1708.6674 99.1311 -212170.4663 18259.2192 0.0000 0.0000 34395.7370 -155343.3872 298.2977 -189739.1242 -155249.5301 298.9512 83.5225 119.5110 561431.4443 1.2491 1.3479 PRESSURE: 8392000 83.0583 75.3878 155.302 75.3876 -190.844 -13.12 155.301 -13.121 105.838 GPRESSURE: 8392000 99.6601 92.0637 109.882 78.561 -151.981 0.954193 222.894 -95.4012 150.026 PRESSAVG: 8392000 11.1164 14.5623 -21.7265 14.5623 29.9155 32.9776 -21.7265 32.9776 -21.1722 GPRESSAVG: 8392000 10.8163 14.523 -22.0052 14.8673 29.7769 32.7547 -21.2963 32.8774 -20.9149 TIMING: 8392000 CPU: 22070.1, 0.00257076/step Wall: 22070.1, 0.00257076/step, 1.14827 hours remaining, 207.500000 MB of memory in use. ENERGY: 8392000 605.6821 1736.3251 1713.8582 91.7021 -212508.9017 18406.5416 0.0000 0.0000 34576.2470 -155378.5455 299.8631 -189954.7925 -155281.8270 299.4841 -0.6490 32.5683 560210.8027 6.6199 6.5594 LDB: ============= START OF LOAD BALANCING ============== 22074 LDB: ============== END OF LOAD BALANCING =============== 22074 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22074 LDB: ============= START OF LOAD BALANCING ============== 22074.2 LDB: Largest compute 5796 load 0.021837 is 18.2% of average load 0.119775 LDB: Average compute 0.001326 is 1.1% of average load 0.119775 LDB: TIME 22074.2 LOAD: AVG 0.119775 MAX 0.164655 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.238 MB LDB: TIME 22074.2 LOAD: AVG 0.119775 MAX 0.164655 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.445 MB LDB: TIME 22074.2 LOAD: AVG 0.119775 MAX 0.164655 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.445 MB LDB: ============== END OF LOAD BALANCING =============== 22074.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22074.3 PRESSURE: 8393000 104.837 144.918 56.8771 144.919 -158.634 183.139 56.8774 183.138 -90.7857 GPRESSURE: 8393000 78.9809 98.2338 -47.8038 135.659 -121.06 179.92 116.985 161.028 0.465248 PRESSAVG: 8393000 24.9212 -8.55234 17.6573 -8.55233 -21.1829 -3.50217 17.6573 -3.50216 -3.37159 GPRESSAVG: 8393000 25.0972 -8.58772 17.8477 -8.43156 -20.9971 -3.36076 17.2403 -3.53179 -3.36523 TIMING: 8393000 CPU: 22072.6, 0.00258541/step Wall: 22072.6, 0.00258541/step, 1.1541 hours remaining, 208.371094 MB of memory in use. ENERGY: 8393000 579.5612 1820.3149 1710.2314 104.8220 -212274.6416 18179.9514 0.0000 0.0000 34340.2599 -155539.5008 297.8165 -189879.7607 -155454.7560 298.8249 -48.1943 -13.8713 562666.7894 0.1222 0.2449 PRESSURE: 8394000 -7.25652 -65.7335 28.233 -65.734 -72.9904 -79.2064 28.2334 -79.2065 -92.6625 GPRESSURE: 8394000 -0.0188963 -115.815 -28.3015 -3.10084 9.39453 -74.2839 -15.553 -70.2828 -70.1689 PRESSAVG: 8394000 -20.2212 32.5868 -20.5682 32.5868 -10.8769 23.8074 -20.5683 23.8074 20.726 GPRESSAVG: 8394000 -20.0514 32.2394 -20.5346 32.8867 -11.1642 24.114 -19.9693 23.8177 20.7735 TIMING: 8394000 CPU: 22075.2, 0.00256865/step Wall: 22075.2, 0.00256865/step, 1.1459 hours remaining, 208.574219 MB of memory in use. ENERGY: 8394000 607.8051 1784.4231 1704.0247 97.1029 -212341.7750 18250.1779 0.0000 0.0000 34446.4345 -155451.8068 298.7373 -189898.2413 -155362.9362 298.8365 -57.6365 -20.2644 561805.8511 -3.4574 -3.4807 PRESSURE: 8395000 -458.169 72.9185 59.2969 72.9189 -123.249 4.50031 59.2968 4.50028 -217.253 GPRESSURE: 8395000 -364.084 47.6192 -94.9016 4.30885 -99.7779 24.6454 22.5074 -93.7935 -241.49 PRESSAVG: 8395000 -9.93437 2.87461 -23.0418 2.87461 9.51365 -2.9985 -23.0418 -2.99852 15.3775 GPRESSAVG: 8395000 -10.0665 2.93003 -23.4549 2.8202 9.76539 -3.24892 -23.3206 -3.03309 14.9734 TIMING: 8395000 CPU: 22077.8, 0.00257761/step Wall: 22077.8, 0.00257761/step, 1.14919 hours remaining, 208.574219 MB of memory in use. ENERGY: 8395000 578.7953 1753.8326 1721.5716 112.8393 -212201.4360 17957.8947 0.0000 0.0000 34399.0193 -155677.4832 298.3261 -190076.5025 -155583.0088 298.8830 -266.2238 -235.1175 562451.9276 4.9856 4.8907 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8395000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8395000 WRITING COORDINATES TO RESTART FILE AT STEP 8395000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8395000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8396000 30.9064 1.65676 -24.3821 1.65656 -213.225 39.2152 -24.3813 39.2157 -36.2084 GPRESSURE: 8396000 39.4235 -37.4304 67.2243 65.3972 -220.85 8.99698 -124.987 53.2292 49.5826 PRESSAVG: 8396000 5.13438 -9.93319 -1.80392 -9.93317 -2.4317 3.72048 -1.80393 3.72049 3.4127 GPRESSAVG: 8396000 5.32056 -10.1061 -1.2852 -9.86798 -2.60461 4.24755 -2.25302 3.33817 3.36663 TIMING: 8396000 CPU: 22080.4, 0.00260491/step Wall: 22080.4, 0.00260491/step, 1.16063 hours remaining, 208.574219 MB of memory in use. ENERGY: 8396000 611.6321 1757.5980 1725.5069 117.2840 -212014.1101 18110.6667 0.0000 0.0000 34435.5876 -155255.8349 298.6433 -189691.4225 -155163.8117 298.6221 -72.8424 -43.9479 562358.2554 2.0385 2.0275 LDB: ============= START OF LOAD BALANCING ============== 22084.3 LDB: ============== END OF LOAD BALANCING =============== 22084.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22084.3 LDB: ============= START OF LOAD BALANCING ============== 22084.6 LDB: Largest compute 5796 load 0.022230 is 18.6% of average load 0.119767 LDB: Average compute 0.001323 is 1.1% of average load 0.119767 LDB: TIME 22084.6 LOAD: AVG 0.119767 MAX 0.164294 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.328 MB LDB: TIME 22084.6 LOAD: AVG 0.119767 MAX 0.164294 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.352 MB LDB: TIME 22084.6 LOAD: AVG 0.119767 MAX 0.164294 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.352 MB LDB: ============== END OF LOAD BALANCING =============== 22084.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22084.6 PRESSURE: 8397000 141.204 11.0716 25.8548 11.072 160.493 151.912 25.8553 151.913 -92.6832 GPRESSURE: 8397000 175.376 18.1649 57.7925 39.8337 185.578 119.556 47.7413 160.66 -53.4591 PRESSAVG: 8397000 18.3553 -6.80877 16.1703 -6.80877 -25.4424 -1.04622 16.1703 -1.04618 -0.0671807 GPRESSAVG: 8397000 17.9789 -6.4066 16.0234 -7.34233 -25.3563 -1.25321 16.4916 -0.752173 0.220412 TIMING: 8397000 CPU: 22083, 0.00257901/step Wall: 22083, 0.00257901/step, 1.14837 hours remaining, 208.847656 MB of memory in use. ENERGY: 8397000 606.4527 1770.1428 1697.6587 107.0807 -212698.9478 18424.2699 0.0000 0.0000 34530.9365 -155562.4065 299.4702 -190093.3430 -155466.5499 298.8234 69.6714 102.4981 560233.2783 -2.3848 -2.3857 PRESSURE: 8398000 48.5826 64.4435 -149.38 64.4443 92.7412 86.2148 -149.38 86.2147 115.575 GPRESSURE: 8398000 94.0026 30.8902 -118.34 139.848 129.976 94.7279 -119.641 124.84 132.612 PRESSAVG: 8398000 9.87253 12.119 23.1051 12.1191 -4.94132 -31.4277 23.1051 -31.4276 7.32123 GPRESSAVG: 8398000 10.2871 11.8785 22.8038 12.021 -4.95275 -31.5354 23.178 -31.544 7.08569 TIMING: 8398000 CPU: 22085.5, 0.00257043/step Wall: 22085.5, 0.00257043/step, 1.14384 hours remaining, 208.847656 MB of memory in use. ENERGY: 8398000 590.7748 1803.5331 1711.4893 92.0456 -212329.5689 18263.7929 0.0000 0.0000 34535.6129 -155332.3204 299.5107 -189867.9332 -155239.3283 299.0429 85.6328 118.8636 561139.8493 4.0841 4.1400 PRESSURE: 8399000 -195.691 -2.9969 34.2642 -2.99684 133.35 28.693 34.2642 28.6931 17.8442 GPRESSURE: 8399000 -121.275 37.1606 -16.5034 -2.87379 162.423 27.5764 -56.8166 85.2433 24.2112 PRESSAVG: 8399000 23.8785 13.5802 -9.19136 13.5803 -0.281939 -8.01807 -9.19134 -8.01809 -14.6975 GPRESSAVG: 8399000 23.684 13.7451 -8.65851 13.9537 -0.267225 -7.79357 -9.31169 -8.07724 -14.2285 TIMING: 8399000 CPU: 22088.1, 0.00257955/step Wall: 22088.1, 0.00257955/step, 1.14719 hours remaining, 208.847656 MB of memory in use. ENERGY: 8399000 591.0291 1742.9174 1709.7896 120.8505 -212340.6242 18307.1747 0.0000 0.0000 34329.2875 -155539.5753 297.7214 -189868.8629 -155454.0450 299.2211 -14.8325 21.7865 562869.8487 2.9663 3.0628 PRESSURE: 8400000 216.848 9.57949 -161.604 9.57894 204.511 -140.908 -161.604 -140.906 75.1071 GPRESSURE: 8400000 216.279 125.053 -135.352 -12.2487 241.408 -160.692 -101.232 -55.9336 145.562 PRESSAVG: 8400000 -9.99922 -5.60215 6.97582 -5.60216 17.9266 15.9841 6.97579 15.9841 -11.8054 GPRESSAVG: 8400000 -10.115 -5.1577 6.63291 -6.07873 18.0661 16.1398 6.79425 16.2811 -11.9406 TIMING: 8400000 CPU: 22090.7, 0.00257231/step Wall: 22090.7, 0.00257231/step, 1.14325 hours remaining, 208.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8400000 632.7338 1815.9621 1699.4054 103.1815 -212886.8173 18662.9944 0.0000 0.0000 34380.3515 -155592.1886 298.1642 -189972.5401 -155492.0263 298.6216 165.4886 201.0831 559876.7805 -1.2926 -1.3298 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8400000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8400000 WRITING COORDINATES TO RESTART FILE AT STEP 8400000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8400000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 22094.7 LDB: ============== END OF LOAD BALANCING =============== 22094.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22094.7 LDB: ============= START OF LOAD BALANCING ============== 22095 LDB: Largest compute 5796 load 0.022558 is 18.8% of average load 0.119712 LDB: Average compute 0.001324 is 1.1% of average load 0.119712 LDB: TIME 22095 LOAD: AVG 0.119712 MAX 0.165985 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.926 MB LDB: TIME 22095 LOAD: AVG 0.119712 MAX 0.165985 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.996 MB LDB: TIME 22095 LOAD: AVG 0.119712 MAX 0.165985 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.996 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22095 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22095 PRESSURE: 8401000 21.8454 -54.1708 84.0598 -54.1721 132.268 -79.8148 84.059 -79.8159 -189.558 GPRESSURE: 8401000 67.8496 -132.975 115.874 11.7426 134.396 -56.4278 56.3482 -168.856 -136.2 PRESSAVG: 8401000 -21.4679 7.71429 7.23792 7.7143 51.0568 -10.3402 7.23788 -10.3401 -28.8111 GPRESSAVG: 8401000 -21.5425 7.59543 7.13075 7.26704 51.0419 -10.2054 7.15059 -10.4968 -28.6377 TIMING: 8401000 CPU: 22093.4, 0.00267374/step Wall: 22093.4, 0.00267374/step, 1.18759 hours remaining, 207.750000 MB of memory in use. ENERGY: 8401000 624.1276 1822.6413 1716.3664 108.3469 -212009.4466 18073.1706 0.0000 0.0000 34756.1124 -154908.6814 301.4230 -189664.7939 -154817.6784 299.5431 -11.8149 22.0153 560967.3314 0.2593 0.2872 PRESSURE: 8402000 30.8676 106.859 74.1841 106.859 -63.4205 -6.08047 74.1842 -6.08136 -375.617 GPRESSURE: 8402000 53.2647 79.3557 83.2305 110.118 -15.1095 7.65796 124.223 3.52177 -347.15 PRESSAVG: 8402000 -11.3903 8.4017 -1.48037 8.40169 33.2312 8.9077 -1.48032 8.90768 2.66649 GPRESSAVG: 8402000 -11.5569 7.83787 -1.45382 8.90601 33.2461 8.7436 -1.50341 8.79811 2.4363 TIMING: 8402000 CPU: 22095.9, 0.0025711/step Wall: 22095.9, 0.0025711/step, 1.14128 hours remaining, 207.953125 MB of memory in use. ENERGY: 8402000 657.9939 1802.7701 1700.7437 89.4320 -211938.3940 18004.4802 0.0000 0.0000 34668.1162 -155014.8579 300.6599 -189682.9741 -154925.5696 300.4290 -136.0566 -102.9982 562515.1729 8.1691 8.0418 PRESSURE: 8403000 -154.773 51.8606 60.4732 51.8609 -109.495 15.7937 60.4735 15.7935 39.2074 GPRESSURE: 8403000 -136.206 24.338 -12.7097 57.3533 -57.5382 3.31632 47.6785 -30.9447 66.76 PRESSAVG: 8403000 -14.1726 7.02326 -25.4136 7.02329 9.54583 36.1004 -25.4136 36.1003 3.25669 GPRESSAVG: 8403000 -14.0068 6.75328 -24.8334 6.87547 9.63979 35.9505 -25.5696 36.0008 3.22187 TIMING: 8403000 CPU: 22098.5, 0.00257876/step Wall: 22098.5, 0.00257876/step, 1.14397 hours remaining, 207.953125 MB of memory in use. ENERGY: 8403000 633.5972 1828.4804 1720.6075 108.3467 -211837.8576 18131.9170 0.0000 0.0000 34861.8733 -154553.0355 302.3402 -189414.9088 -154457.4741 300.7031 -75.0202 -42.3280 562438.7672 -0.4567 -0.3817 PRESSURE: 8404000 231.221 42.9275 78.6935 42.9274 -6.70547 -37.8124 78.6929 -37.8118 87.8463 GPRESSURE: 8404000 269.767 62.2878 109.051 6.5486 64.068 -12.1715 90.2755 -17.1918 73.9152 PRESSAVG: 8404000 -15.2399 9.07808 10.2066 9.07811 17.4357 -14.0406 10.2066 -14.0406 -15.8477 GPRESSAVG: 8404000 -15.3949 9.50444 9.85007 9.01836 17.4749 -13.5793 10.3197 -14.1933 -16.1733 TIMING: 8404000 CPU: 22101.1, 0.00257274/step Wall: 22101.1, 0.00257274/step, 1.14058 hours remaining, 207.953125 MB of memory in use. ENERGY: 8404000 601.4251 1813.6839 1715.9793 103.2701 -212035.4852 18255.6766 0.0000 0.0000 34484.8608 -155060.5894 299.0706 -189545.4502 -154968.8530 300.7554 104.1206 135.9169 560342.0131 -4.5506 -4.6977 LDB: ============= START OF LOAD BALANCING ============== 22105 LDB: ============== END OF LOAD BALANCING =============== 22105 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22105 LDB: ============= START OF LOAD BALANCING ============== 22105.3 LDB: Largest compute 5838 load 0.022761 is 19.0% of average load 0.119788 LDB: Average compute 0.001325 is 1.1% of average load 0.119788 LDB: TIME 22105.3 LOAD: AVG 0.119788 MAX 0.165352 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.559 MB LDB: TIME 22105.3 LOAD: AVG 0.119788 MAX 0.165352 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.676 MB LDB: TIME 22105.3 LOAD: AVG 0.119788 MAX 0.165352 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.676 MB LDB: ============== END OF LOAD BALANCING =============== 22105.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22105.3 PRESSURE: 8405000 -270.269 -83.7593 102.463 -83.7589 70.0003 25.0699 102.464 25.0695 -223.909 GPRESSURE: 8405000 -243.025 -66.0707 106.037 -130.199 100.976 -28.9235 96.9445 48.7803 -181.027 PRESSAVG: 8405000 12.0254 3.81889 -8.28784 3.81888 3.05416 35.4425 -8.28786 35.4425 -12.4207 GPRESSAVG: 8405000 11.8378 3.52379 -8.15854 3.83828 3.27249 34.6804 -8.2929 35.7049 -12.4623 TIMING: 8405000 CPU: 22103.7, 0.00258818/step Wall: 22103.7, 0.00258818/step, 1.14671 hours remaining, 208.582031 MB of memory in use. ENERGY: 8405000 613.0407 1821.6107 1696.6680 101.9175 -212145.0775 18078.0456 0.0000 0.0000 34797.6648 -155036.1303 301.7834 -189833.7951 -154932.1691 300.0284 -141.3924 -107.6919 562905.0439 0.8863 0.8827 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8405000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8405000 WRITING COORDINATES TO RESTART FILE AT STEP 8405000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8405000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8406000 110.417 -38.0118 82.4993 -38.0116 286.5 46.3849 82.4994 46.3843 -144.434 GPRESSURE: 8406000 158.912 18.8135 24.8974 -104.475 276.599 92.1133 73.3438 34.6453 -93.411 PRESSAVG: 8406000 17.5119 -21.2635 -36.139 -21.2635 -17.6096 4.32462 -36.139 4.32459 -9.38446 GPRESSAVG: 8406000 17.6227 -21.4116 -36.4327 -21.0342 -17.8139 4.51245 -36.0491 4.14168 -9.28714 TIMING: 8406000 CPU: 22106.3, 0.00265601/step Wall: 22106.3, 0.00265601/step, 1.17602 hours remaining, 209.406250 MB of memory in use. ENERGY: 8406000 617.9502 1762.2025 1709.3205 104.7816 -212230.1419 18417.1277 0.0000 0.0000 34574.0840 -155044.6754 299.8444 -189618.7594 -154948.0081 300.1183 84.1611 114.0335 561172.0042 -3.1607 -3.1595 PRESSURE: 8407000 -81.462 -22.5186 59.0678 -22.5189 -211.909 -6.96919 59.0679 -6.96788 -196.146 GPRESSURE: 8407000 -67.1041 0.737197 26.324 -73.204 -177.019 -58.3893 26.0931 82.4161 -145.562 PRESSAVG: 8407000 38.2862 5.92967 -20.831 5.92966 8.29879 -4.39094 -20.831 -4.39098 -29.5971 GPRESSAVG: 8407000 38.0117 6.08046 -20.5486 5.63896 8.3691 -4.33457 -21.0516 -3.94799 -29.5186 TIMING: 8407000 CPU: 22108.9, 0.00260079/step Wall: 22108.9, 0.00260079/step, 1.15085 hours remaining, 209.406250 MB of memory in use. ENERGY: 8407000 588.3808 1801.2940 1703.2798 95.8083 -211897.2860 17889.7945 0.0000 0.0000 34419.7600 -155398.9686 298.5060 -189818.7286 -155306.0637 299.4796 -163.1726 -129.8950 561747.3133 5.6626 5.6207 PRESSURE: 8408000 -14.011 15.6797 76.4312 15.6803 -195.395 50.0639 76.4304 50.0636 55.3754 GPRESSURE: 8408000 66.7775 -6.38968 119.946 50.2347 -159.94 127.872 106.521 6.76111 48.4309 PRESSAVG: 8408000 1.43675 -29.2251 20.9846 -29.2251 -35.9596 -13.2636 20.9846 -13.2636 12.1474 GPRESSAVG: 8408000 1.63158 -29.0535 20.9663 -28.8373 -35.9172 -12.9908 20.6797 -13.8338 12.0222 TIMING: 8408000 CPU: 22111.5, 0.00257829/step Wall: 22111.5, 0.00257829/step, 1.14018 hours remaining, 209.406250 MB of memory in use. ENERGY: 8408000 597.7046 1790.1625 1727.2619 106.8432 -212413.9682 18289.3550 0.0000 0.0000 34640.0286 -155262.6125 300.4163 -189902.6411 -155161.6570 299.3840 -51.3435 -14.9104 561793.8601 -7.4585 -7.4211 LDB: ============= START OF LOAD BALANCING ============== 22115.4 LDB: ============== END OF LOAD BALANCING =============== 22115.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22115.4 LDB: ============= START OF LOAD BALANCING ============== 22115.7 LDB: Largest compute 5838 load 0.023043 is 19.2% of average load 0.119776 LDB: Average compute 0.001327 is 1.1% of average load 0.119776 LDB: TIME 22115.7 LOAD: AVG 0.119776 MAX 0.165947 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.07 MB LDB: TIME 22115.7 LOAD: AVG 0.119776 MAX 0.165947 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.273 MB LDB: TIME 22115.7 LOAD: AVG 0.119776 MAX 0.165947 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.273 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22115.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22115.7 PRESSURE: 8409000 -68.6097 -13.9627 4.16763 -13.9635 -237.517 -126 4.16699 -126 -147.811 GPRESSURE: 8409000 -126.93 48.7794 35.8584 -27.1354 -156.993 -100.951 -89.7049 -152.067 -69.5426 PRESSAVG: 8409000 25.122 -12.8297 -27.0464 -12.8296 10.4097 22.7124 -27.0464 22.7125 -17.1055 GPRESSAVG: 8409000 25.1348 -12.637 -27.2914 -13.4277 10.2146 22.4509 -26.771 22.9011 -17.0462 TIMING: 8409000 CPU: 22114.1, 0.00258879/step Wall: 22114.1, 0.00258879/step, 1.1441 hours remaining, 207.082031 MB of memory in use. ENERGY: 8409000 615.6295 1783.9403 1706.9367 96.6753 -212203.1301 18026.9352 0.0000 0.0000 34325.2215 -155647.7917 297.6861 -189973.0131 -155562.2769 299.2788 -151.3125 -117.8217 561477.0343 6.1421 6.1011 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8410000 WRITING COORDINATES TO RESTART FILE AT STEP 8410000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8410000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8410000 -12.7043 -187.647 -55.1112 -187.648 -86.289 -121.222 -55.111 -121.222 118.671 GPRESSURE: 8410000 44.2582 -152.932 -20.3773 -236.227 -46.6964 -160.238 -45.8419 -136.035 119.219 PRESSAVG: 8410000 -2.65519 -37.3182 -14.2327 -37.3182 -30.2153 12.9655 -14.2327 12.9655 29.2023 GPRESSAVG: 8410000 -2.74775 -37.3451 -14.2002 -37.2471 -30.3436 13.0262 -13.9106 13.049 29.4564 TIMING: 8410000 CPU: 22116.7, 0.0026165/step Wall: 22116.7, 0.0026165/step, 1.15562 hours remaining, 207.082031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8410000 594.8834 1785.7567 1708.7657 102.6195 -212978.9413 18580.2256 0.0000 0.0000 34389.0183 -155817.6723 298.2394 -190206.6905 -155717.0118 298.2673 6.5592 38.9270 561556.1137 -1.2227 -1.2117 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8410000 PRESSURE: 8411000 -84.5573 14.6903 2.6182 14.6915 -188.071 134.672 2.61876 134.673 -223.383 GPRESSURE: 8411000 -57.2464 -41.7254 24.3818 29.3719 -172.706 98.0108 -20.1737 143.75 -179.415 PRESSAVG: 8411000 41.8139 29.6537 -1.47329 29.6537 -24.8185 13.3892 -1.47328 13.3892 -3.98176 GPRESSAVG: 8411000 41.9843 29.5752 -1.38718 29.7092 -24.7063 13.4053 -2.10613 13.4726 -4.16571 TIMING: 8411000 CPU: 22119.3, 0.00258158/step Wall: 22119.3, 0.00258158/step, 1.13948 hours remaining, 207.082031 MB of memory in use. ENERGY: 8411000 617.8253 1745.0513 1687.8845 104.6776 -212183.9256 17999.8783 0.0000 0.0000 34276.7980 -155751.8106 297.2662 -190028.6087 -155657.7272 297.5461 -165.3371 -136.4557 562722.5653 4.3379 4.3708 PRESSURE: 8412000 -84.948 -30.6834 3.86419 -30.6823 -99.8848 -23.7688 3.86586 -23.7684 -200.917 GPRESSURE: 8412000 -59.9328 -24.2056 -28.5411 -37.6854 -53.5725 43.5114 92.6963 -25.4807 -161.186 PRESSAVG: 8412000 -4.41866 1.94643 22.3446 1.94642 5.72754 2.35692 22.3446 2.35686 8.45518 GPRESSAVG: 8412000 -4.27034 1.82847 22.4384 2.08924 5.93444 2.35628 22.339 1.89326 8.06905 TIMING: 8412000 CPU: 22121.9, 0.00258273/step Wall: 22121.9, 0.00258273/step, 1.13927 hours remaining, 207.285156 MB of memory in use. ENERGY: 8412000 606.5127 1774.6665 1719.8841 96.0889 -211921.9604 17914.6166 0.0000 0.0000 34337.7123 -155472.4793 297.7944 -189810.1917 -155376.6122 298.7231 -128.5832 -91.5638 560618.5964 3.2547 3.2444 LDB: ============= START OF LOAD BALANCING ============== 22125.8 LDB: ============== END OF LOAD BALANCING =============== 22125.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22125.8 LDB: ============= START OF LOAD BALANCING ============== 22126.1 LDB: Largest compute 5839 load 0.022296 is 18.6% of average load 0.119742 LDB: Average compute 0.001321 is 1.1% of average load 0.119742 LDB: TIME 22126.1 LOAD: AVG 0.119742 MAX 0.167242 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.043 MB LDB: TIME 22126.1 LOAD: AVG 0.119742 MAX 0.167242 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.117 MB LDB: TIME 22126.1 LOAD: AVG 0.119742 MAX 0.167242 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.117 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22126.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22126.1 PRESSURE: 8413000 -77.2996 -69.021 122.369 -69.021 -146.898 -196.211 122.369 -196.212 145.849 GPRESSURE: 8413000 -69.9661 -52.1195 91.3224 -33.4898 -74.5908 -215.501 113.958 -110.756 165.423 PRESSAVG: 8413000 16.8809 -9.11579 -3.9883 -9.11581 -8.553 -23.1399 -3.98832 -23.1399 -7.14838 GPRESSAVG: 8413000 16.9803 -9.14439 -4.58099 -9.38804 -8.56307 -23.3667 -3.50135 -23.0153 -7.07084 TIMING: 8413000 CPU: 22124.5, 0.00258873/step Wall: 22124.5, 0.00258873/step, 1.1412 hours remaining, 209.406250 MB of memory in use. ENERGY: 8413000 629.6923 1743.4311 1726.9319 103.2023 -212084.7077 18056.1527 0.0000 0.0000 34375.1869 -155450.1105 298.1194 -189825.2974 -155353.7523 299.3882 -26.1163 6.9555 559792.8118 0.3932 0.4488 PRESSURE: 8414000 -181.815 73.5428 -42.5587 73.5438 -439.297 -26.9765 -42.5588 -26.9769 -267.326 GPRESSURE: 8414000 -148.706 28.1893 -68.2744 59.2204 -403.014 -56.9696 -61.4398 37.2022 -228.48 PRESSAVG: 8414000 13.3495 8.75652 2.72254 8.75656 -1.30293 -2.34098 2.72254 -2.34097 -2.18514 GPRESSAVG: 8414000 13.2719 8.97989 3.05755 9.00287 -1.55605 -2.41028 2.71112 -1.90021 -2.32541 TIMING: 8414000 CPU: 22127.1, 0.00257858/step Wall: 22127.1, 0.00257858/step, 1.13601 hours remaining, 209.609375 MB of memory in use. ENERGY: 8414000 605.9711 1769.0754 1711.3090 112.6881 -211873.4327 17915.0219 0.0000 0.0000 34473.3512 -155286.0160 298.9708 -189759.3672 -155198.0492 299.9963 -296.1462 -260.0665 563145.3265 3.2872 3.1302 PRESSURE: 8415000 56.0487 -103.976 70.0907 -103.977 55.1379 17.5062 70.0891 17.5048 -12.2955 GPRESSURE: 8415000 118.125 -166.668 125.815 -97.6644 70.2614 -37.837 58.0269 68.0238 6.99113 PRESSAVG: 8415000 1.74869 1.55911 -9.46353 1.55912 -2.16507 12.1266 -9.46354 12.1266 0.772252 GPRESSAVG: 8415000 1.75928 2.13668 -9.24695 0.876147 -2.25618 12.373 -9.46461 11.6539 0.732064 TIMING: 8415000 CPU: 22129.6, 0.00257666/step Wall: 22129.6, 0.00257666/step, 1.13444 hours remaining, 209.609375 MB of memory in use. ENERGY: 8415000 589.3642 1802.7510 1709.6028 86.5333 -212358.2498 18304.7224 0.0000 0.0000 34751.3648 -155113.9112 301.3819 -189865.2760 -155017.3258 299.7472 32.9637 65.1257 563149.8921 0.1186 0.0784 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8415000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8415000 WRITING COORDINATES TO RESTART FILE AT STEP 8415000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8415000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8416000 -47.3655 28.1445 77.4602 28.1441 -125.907 -112.538 77.4607 -112.537 94.7485 GPRESSURE: 8416000 2.18959 31.9227 4.46072 -4.87144 -106.993 -89.9028 106.843 -99.2206 127.575 PRESSAVG: 8416000 -1.32254 4.57287 40.3949 4.57286 -10.9456 2.90044 40.3948 2.90045 32.4881 GPRESSAVG: 8416000 -1.21657 4.06061 40.3399 5.46627 -10.9771 2.70896 40.3022 3.54675 32.1958 TIMING: 8416000 CPU: 22132.2, 0.002594/step Wall: 22132.2, 0.002594/step, 1.14136 hours remaining, 209.609375 MB of memory in use. ENERGY: 8416000 608.9439 1824.4804 1729.3060 103.4866 -212152.0356 18248.6378 0.0000 0.0000 34568.9256 -155068.2553 299.7997 -189637.1809 -154979.8855 300.1156 -26.1747 7.5906 563651.0266 6.7400 6.6674 LDB: ============= START OF LOAD BALANCING ============== 22136.1 LDB: ============== END OF LOAD BALANCING =============== 22136.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22136.1 LDB: ============= START OF LOAD BALANCING ============== 22136.4 LDB: Largest compute 5838 load 0.022234 is 18.6% of average load 0.119750 LDB: Average compute 0.001328 is 1.1% of average load 0.119750 LDB: TIME 22136.4 LOAD: AVG 0.11975 MAX 0.166962 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.184 MB LDB: TIME 22136.4 LOAD: AVG 0.11975 MAX 0.166962 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.387 MB LDB: TIME 22136.4 LOAD: AVG 0.11975 MAX 0.166962 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.387 MB LDB: ============== END OF LOAD BALANCING =============== 22136.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22136.4 PRESSURE: 8417000 -191.176 174.729 -106.954 174.727 148.813 55.1064 -106.953 55.107 -114.457 GPRESSURE: 8417000 -184.903 150.874 -122.741 270.934 149.002 -34.5225 -125.051 87.1265 -30.4466 PRESSAVG: 8417000 -9.81724 11.5641 -6.01904 11.5641 -16.1657 3.37423 -6.01902 3.37423 26.6006 GPRESSAVG: 8417000 -10.0303 11.9914 -6.08224 11.0924 -16.3238 3.87557 -6.16967 2.9955 26.8457 TIMING: 8417000 CPU: 22134.8, 0.00258461/step Wall: 22134.8, 0.00258461/step, 1.13651 hours remaining, 208.128906 MB of memory in use. ENERGY: 8417000 614.5053 1842.8482 1719.8133 92.7929 -212209.0665 18133.7097 0.0000 0.0000 34477.8239 -155327.5733 299.0096 -189805.3972 -155239.7082 300.2589 -52.2736 -22.1157 563433.3199 0.2059 0.1639 PRESSURE: 8418000 -131.307 53.5465 195.825 53.5474 -38.5639 -126.322 195.825 -126.321 -54.3439 GPRESSURE: 8418000 -60.2008 90.7145 142.982 69.3104 32.0761 -210.569 309.017 -113.699 -92.7942 PRESSAVG: 8418000 43.5307 1.30297 27.5458 1.30296 -0.583487 30.6238 27.5459 30.6238 -36.3208 GPRESSAVG: 8418000 43.5288 1.5375 27.8148 2.02813 -0.585924 30.2907 27.6503 30.5847 -36.5073 TIMING: 8418000 CPU: 22137.4, 0.002565/step Wall: 22137.4, 0.002565/step, 1.12717 hours remaining, 208.367188 MB of memory in use. ENERGY: 8418000 595.5433 1807.4287 1684.7060 102.4538 -211752.4953 18145.1872 0.0000 0.0000 34348.8399 -155068.3364 297.8910 -189417.1763 -154979.0443 299.8718 -74.7382 -40.3063 563871.9770 2.2088 2.1452 PRESSURE: 8419000 23.8358 -106.885 -27.634 -106.885 171.845 -38.9612 -27.6335 -38.9602 -22.1179 GPRESSURE: 8419000 65.6217 -116.359 4.20469 -72.0354 173.141 -6.68647 -68.4373 1.26674 13.8295 PRESSAVG: 8419000 0.366257 -2.70103 -4.48038 -2.70105 34.6821 1.43852 -4.48043 1.43856 -30.0025 GPRESSAVG: 8419000 0.167098 -3.26314 -4.59205 -3.13395 34.5396 2.02487 -4.65627 1.61804 -29.8468 TIMING: 8419000 CPU: 22139.9, 0.00257554/step Wall: 22139.9, 0.00257554/step, 1.13109 hours remaining, 208.367188 MB of memory in use. ENERGY: 8419000 579.7030 1786.6974 1685.9338 98.2943 -212434.6051 18338.6635 0.0000 0.0000 34621.7660 -155323.5471 300.2579 -189945.3131 -155237.0660 300.3556 57.8543 84.1974 562136.7546 1.6819 1.6200 PRESSURE: 8420000 119.074 59.4341 8.83381 59.4339 278.755 145.17 8.8341 145.169 76.848 GPRESSURE: 8420000 197.027 34.2023 85.0385 103.778 285.887 162.565 -50.3028 203.719 89.7909 PRESSAVG: 8420000 14.4781 8.91113 7.26127 8.91115 1.00296 0.230362 7.26129 0.2303 -17.1416 GPRESSAVG: 8420000 14.4563 9.32935 7.70385 9.07481 1.24862 -0.0746732 6.99296 -0.0225977 -17.3692 TIMING: 8420000 CPU: 22142.5, 0.00256995/step Wall: 22142.5, 0.00256995/step, 1.12792 hours remaining, 208.496094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8420000 604.1824 1762.3078 1750.6323 103.9153 -212659.0890 18564.9887 0.0000 0.0000 34535.8061 -155337.2564 299.5124 -189873.0626 -155246.0066 299.2426 158.2256 190.9018 560785.6275 -0.5535 -0.5548 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8420000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8420000 WRITING COORDINATES TO RESTART FILE AT STEP 8420000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8420000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 22146.5 LDB: ============== END OF LOAD BALANCING =============== 22146.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22146.5 LDB: ============= START OF LOAD BALANCING ============== 22146.8 LDB: Largest compute 5839 load 0.022796 is 19.0% of average load 0.119789 LDB: Average compute 0.001328 is 1.1% of average load 0.119789 LDB: TIME 22146.8 LOAD: AVG 0.119789 MAX 0.167408 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.309 MB LDB: TIME 22146.8 LOAD: AVG 0.119789 MAX 0.167408 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.383 MB LDB: TIME 22146.8 LOAD: AVG 0.119789 MAX 0.167408 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.383 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22146.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 22146.8 Info: useSync: 0 useProxySync: 0 PRESSURE: 8421000 -119.734 7.17771 -20.6483 7.17871 -113.879 4.76141 -20.6482 4.76101 -78.9909 GPRESSURE: 8421000 -67.6823 26.3103 -98.7933 32.2395 -61.1229 -8.61353 91.6054 -32.6719 -87.1281 PRESSAVG: 8421000 -7.9068 -22.8143 -3.90163 -22.8144 13.6502 -2.07529 -3.9017 -2.07533 -1.16599 GPRESSAVG: 8421000 -7.9345 -23.1058 -4.72241 -22.8898 13.6609 -2.05863 -3.39717 -2.03114 -0.910902 TIMING: 8421000 CPU: 22145.2, 0.00269225/step Wall: 22145.2, 0.00269225/step, 1.18085 hours remaining, 208.328125 MB of memory in use. ENERGY: 8421000 625.8938 1736.9725 1727.3595 89.1292 -212531.5027 18339.4715 0.0000 0.0000 34514.7736 -155497.9026 299.3300 -190012.6762 -155415.9325 298.6931 -104.2011 -71.9778 562230.7006 1.5258 1.6052 PRESSURE: 8422000 -111.139 35.611 -84.9117 35.6121 -232.893 -189.921 -84.9112 -189.92 -95.6718 GPRESSURE: 8422000 -101.275 53.636 -151.916 50.177 -223.911 -191.917 -76.7449 -169.899 -10.6736 PRESSAVG: 8422000 -11.0448 8.87143 -2.32773 8.87146 -14.0912 -15.7421 -2.32775 -15.7421 18.7816 GPRESSAVG: 8422000 -11.22 9.09919 -2.12638 8.76895 -13.9816 -16.2365 -2.2884 -15.5354 18.8394 TIMING: 8422000 CPU: 22147.8, 0.00257148/step Wall: 22147.8, 0.00257148/step, 1.12716 hours remaining, 208.527344 MB of memory in use. ENERGY: 8422000 602.0004 1782.6026 1698.3968 99.2683 -212021.9339 17997.1137 0.0000 0.0000 34430.2508 -155412.3015 298.5970 -189842.5523 -155324.2865 298.9961 -146.5681 -111.9532 561993.9527 -2.1181 -2.1207 PRESSURE: 8423000 -129.772 72.8796 -83.6856 72.8797 -30.4778 -51.3456 -83.6857 -51.3462 18.9079 GPRESSURE: 8423000 -80.2827 131.065 -123.871 9.98981 -42.9963 18.896 -88.8213 -87.4223 71.8108 PRESSAVG: 8423000 3.50056 -16.8333 -15.3793 -16.8334 -19.5722 14.088 -15.3793 14.088 17.2628 GPRESSAVG: 8423000 3.56326 -17.2971 -15.5043 -17.0197 -19.9656 14.5873 -15.2609 14.1662 17.5512 TIMING: 8423000 CPU: 22150.4, 0.0025737/step Wall: 22150.4, 0.0025737/step, 1.12742 hours remaining, 208.527344 MB of memory in use. ENERGY: 8423000 643.2332 1818.2106 1739.0951 104.4528 -212610.0373 18290.2815 0.0000 0.0000 34360.1011 -155654.6631 297.9886 -190014.7642 -155561.2170 298.9188 -47.1140 -17.1560 560495.8308 0.3971 0.3829 PRESSURE: 8424000 326.896 -99.7475 25.1987 -99.7477 220.001 155.226 25.198 155.227 354.711 GPRESSURE: 8424000 329.996 -153.064 70.9205 -126.449 291.83 99.8498 14.1381 151.654 394.409 PRESSAVG: 8424000 -17.7964 4.05661 -15.8542 4.0566 -5.12743 19.6111 -15.8542 19.611 28.56 GPRESSAVG: 8424000 -18 4.10002 -15.337 4.37366 -4.89629 19.3979 -16.0861 19.0122 28.3978 TIMING: 8424000 CPU: 22152.9, 0.0025769/step Wall: 22152.9, 0.0025769/step, 1.12811 hours remaining, 208.527344 MB of memory in use. ENERGY: 8424000 584.3418 1774.4574 1724.3679 96.9641 -213170.1429 18809.2551 0.0000 0.0000 34292.1516 -155888.6049 297.3993 -190180.7565 -155802.3821 298.5735 300.5360 338.7449 560742.9469 1.8787 1.8338 LDB: ============= START OF LOAD BALANCING ============== 22156.9 LDB: ============== END OF LOAD BALANCING =============== 22156.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22156.9 LDB: ============= START OF LOAD BALANCING ============== 22157.1 LDB: Largest compute 5838 load 0.022494 is 18.8% of average load 0.119781 LDB: Average compute 0.001326 is 1.1% of average load 0.119781 LDB: TIME 22157.1 LOAD: AVG 0.119781 MAX 0.163218 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.352 MB LDB: TIME 22157.1 LOAD: AVG 0.119781 MAX 0.163218 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.355 MB LDB: TIME 22157.1 LOAD: AVG 0.119781 MAX 0.163218 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.355 MB LDB: ============== END OF LOAD BALANCING =============== 22157.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22157.1 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8425000 WRITING COORDINATES TO RESTART FILE AT STEP 8425000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8425000 -194.912 22.5028 -11.1213 22.5019 10.3066 5.14652 -11.1221 5.14622 -453.858 GPRESSURE: 8425000 -214.115 -10.9733 64.8412 -38.8411 13.5714 -2.39695 32.5811 24.6525 -347.582 PRESSAVG: 8425000 14.6048 -19.399 -8.61933 -19.399 7.67576 10.8587 -8.61933 10.8586 -16.3443 GPRESSAVG: 8425000 14.6544 -19.1 -8.74907 -19.5502 7.73397 10.8245 -8.359 11.3048 -16.1339 TIMING: 8425000 CPU: 22155.6, 0.00262156/step Wall: 22155.6, 0.00262156/step, 1.14693 hours remaining, 208.574219 MB of memory in use. ENERGY: 8425000 607.6534 1762.1074 1713.3034 95.9948 -212273.3017 18079.0320 0.0000 0.0000 34513.1655 -155502.0453 299.3161 -190015.2107 -155402.6627 298.3841 -212.8211 -182.7087 563039.4145 1.9787 2.0848 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8425000 WRITING VELOCITIES TO RESTART FILE AT STEP 8425000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8426000 4.46587 144.907 -70.1271 144.907 120.079 -156.647 -70.1276 -156.647 93.3776 GPRESSURE: 8426000 66.5521 131.859 -103.312 191.27 148.714 -106.111 -64.2004 -107.341 108.854 PRESSAVG: 8426000 29.3247 14.5182 0.164189 14.5182 3.55603 8.8789 0.164162 8.87885 -10.149 GPRESSAVG: 8426000 29.2412 14.5552 0.00394315 14.884 3.61778 8.50372 0.282089 9.09956 -9.80923 TIMING: 8426000 CPU: 22158.1, 0.00257469/step Wall: 22158.1, 0.00257469/step, 1.12571 hours remaining, 208.574219 MB of memory in use. ENERGY: 8426000 579.1385 1814.7970 1735.6641 96.9630 -212095.7560 18364.9192 0.0000 0.0000 34320.7648 -155183.5093 297.6475 -189504.2741 -155081.7954 299.1040 72.6407 108.0399 563812.8514 7.5772 7.6833 PRESSURE: 8427000 364.503 26.5269 111.72 26.5267 171.377 38.2476 111.72 38.249 -25.0858 GPRESSURE: 8427000 393.819 3.06897 112.291 3.65763 192.263 7.55475 65.9961 95.0759 12.5959 PRESSAVG: 8427000 -24.3866 -5.14028 -6.84424 -5.14025 15.1842 14.7438 -6.84423 14.7438 14.7632 GPRESSAVG: 8427000 -24.0786 -5.20699 -7.06373 -4.9327 15.2672 15.0038 -6.8719 14.6162 14.3425 TIMING: 8427000 CPU: 22160.7, 0.00257646/step Wall: 22160.7, 0.00257646/step, 1.12577 hours remaining, 208.574219 MB of memory in use. ENERGY: 8427000 618.6150 1811.2962 1693.6457 90.8815 -212584.5955 18488.8217 0.0000 0.0000 34513.8722 -155367.4631 299.3222 -189881.3354 -155273.7724 299.6462 170.2649 199.5591 561868.1057 1.8536 1.8437 PRESSURE: 8428000 -236.842 15.7053 -107.186 15.7053 21.9255 3.05333 -107.185 3.05472 -12.0065 GPRESSURE: 8428000 -227.919 76.7433 -17.5104 -54.2348 77.4547 10.023 -109.928 30.9117 6.59772 PRESSAVG: 8428000 4.99622 12.7585 -16.8177 12.7585 8.47798 -22.4336 -16.8177 -22.4335 -10.8932 GPRESSAVG: 8428000 4.9255 12.5943 -16.7063 12.5887 8.55941 -21.9976 -17.0629 -22.6399 -10.8426 TIMING: 8428000 CPU: 22163.3, 0.00257519/step Wall: 22163.3, 0.00257519/step, 1.1245 hours remaining, 208.574219 MB of memory in use. ENERGY: 8428000 607.7117 1803.6617 1714.6734 96.7294 -211924.2716 18051.2317 0.0000 0.0000 34669.4152 -154980.8487 300.6711 -189650.2638 -154878.8991 299.9239 -75.6410 -47.9554 561890.2059 0.8603 0.8808 LDB: ============= START OF LOAD BALANCING ============== 22167.2 LDB: ============== END OF LOAD BALANCING =============== 22167.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22167.2 LDB: ============= START OF LOAD BALANCING ============== 22167.5 LDB: Largest compute 5838 load 0.023195 is 19.4% of average load 0.119770 LDB: Average compute 0.001326 is 1.1% of average load 0.119770 LDB: TIME 22167.5 LOAD: AVG 0.11977 MAX 0.165761 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.371 MB LDB: TIME 22167.5 LOAD: AVG 0.11977 MAX 0.165761 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.445 MB LDB: TIME 22167.5 LOAD: AVG 0.11977 MAX 0.165761 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.445 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22167.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22167.5 PRESSURE: 8429000 177.547 56.7895 -34.6474 56.7901 -32.0869 197.457 -34.647 197.457 73.2774 GPRESSURE: 8429000 177.272 41.4816 -38.7074 16.1123 22.5618 162.424 -22.5993 179.87 124.051 PRESSAVG: 8429000 17.9326 17.4931 6.33126 17.4931 -35.8805 13.8017 6.33125 13.8018 16.9347 GPRESSAVG: 8429000 17.7611 17.7322 6.29382 16.8896 -35.7664 13.6846 6.52978 13.896 16.822 TIMING: 8429000 CPU: 22165.9, 0.00258639/step Wall: 22165.9, 0.00258639/step, 1.12867 hours remaining, 208.875000 MB of memory in use. ENERGY: 8429000 573.6949 1821.3541 1731.6130 101.0279 -212392.6933 18371.0303 0.0000 0.0000 34567.6493 -155226.3238 299.7886 -189793.9731 -155136.7075 299.4614 72.9125 107.9616 560637.6326 -0.3377 -0.3944 PRESSURE: 8430000 -5.60914 84.9067 20.8514 84.9058 -131.588 254.791 20.8512 254.79 10.1698 GPRESSURE: 8430000 82.6301 38.1305 15.5311 110.74 -120.815 205.935 8.872 215.549 11.8031 PRESSAVG: 8430000 -3.99955 11.6382 7.88617 11.6382 -24.6031 -17.1201 7.88616 -17.12 36.5326 GPRESSAVG: 8430000 -3.88749 11.5841 7.83339 11.782 -24.7059 -17.3703 8.04071 -17.3301 36.6811 TIMING: 8430000 CPU: 22168.4, 0.00257556/step Wall: 22168.4, 0.00257556/step, 1.12323 hours remaining, 209.078125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8430000 610.1635 1811.0350 1726.1474 105.1396 -212015.7838 18110.7424 0.0000 0.0000 34459.4289 -155193.1270 298.8500 -189652.5559 -155099.5452 299.4626 -42.3425 -8.7938 562406.9314 2.6433 2.6959 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8430000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8430000 WRITING COORDINATES TO RESTART FILE AT STEP 8430000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8430000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8431000 -134.359 104.425 115.002 104.424 174.415 110.258 115.001 110.258 42.4149 GPRESSURE: 8431000 -73.4947 98.8682 141.53 188.642 188.782 34.0188 126.013 123.111 72.738 PRESSAVG: 8431000 0.383751 22.7137 -5.26214 22.7138 8.39565 -26.505 -5.26218 -26.505 10.177 GPRESSAVG: 8431000 0.259706 23.1137 -4.62574 22.7704 8.18944 -26.5657 -5.81001 -26.4073 10.3906 TIMING: 8431000 CPU: 22171, 0.00258596/step Wall: 22171, 0.00258596/step, 1.12705 hours remaining, 209.078125 MB of memory in use. ENERGY: 8431000 582.9905 1849.2628 1723.2670 111.0818 -212154.1415 18274.1195 0.0000 0.0000 34350.9516 -155262.4683 297.9093 -189613.4200 -155168.1639 300.0419 27.4903 62.6752 562130.2119 6.3188 6.2799 PRESSURE: 8432000 -311.375 -31.3176 -184.366 -31.3191 -21.7787 22.6148 -184.366 22.6153 96.2972 GPRESSURE: 8432000 -210.23 -25.2532 -223.552 -64.0814 -3.78125 -38.4585 -187.457 -32.3193 85.8408 PRESSAVG: 8432000 -28.384 2.92718 18.1453 2.92717 9.61779 6.54385 18.1453 6.54384 17.5066 GPRESSAVG: 8432000 -28.403 3.05382 17.7431 2.7502 9.78493 6.78807 17.9776 6.49552 17.4858 TIMING: 8432000 CPU: 22173.6, 0.0025747/step Wall: 22173.6, 0.0025747/step, 1.12142 hours remaining, 209.078125 MB of memory in use. ENERGY: 8432000 602.9627 1796.8457 1706.8702 111.4103 -212106.5186 18220.1273 0.0000 0.0000 34734.1661 -154934.1363 301.2327 -189668.3024 -154836.2805 300.2016 -78.9522 -42.7234 562272.4037 -0.4199 -0.3774 LDB: ============= START OF LOAD BALANCING ============== 22177.5 LDB: ============== END OF LOAD BALANCING =============== 22177.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22177.5 LDB: ============= START OF LOAD BALANCING ============== 22177.8 LDB: Largest compute 5838 load 0.022901 is 19.1% of average load 0.119683 LDB: Average compute 0.001321 is 1.1% of average load 0.119683 LDB: TIME 22177.8 LOAD: AVG 0.119683 MAX 0.170554 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.613 MB LDB: TIME 22177.8 LOAD: AVG 0.119683 MAX 0.170554 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.816 MB LDB: TIME 22177.8 LOAD: AVG 0.119683 MAX 0.170554 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.816 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22177.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22177.8 PRESSURE: 8433000 -103.217 -34.6603 173.208 -34.6595 -198.777 93.7998 173.209 93.8009 65.7574 GPRESSURE: 8433000 -64.4944 -25.0027 117.402 -0.565707 -196.839 164.743 65.8387 -22.8636 132.705 PRESSAVG: 8433000 -25.4618 5.02416 -9.93339 5.02418 14.6441 -34.2306 -9.93337 -34.2307 -12.4866 GPRESSAVG: 8433000 -25.4698 5.0532 -10.0392 4.77626 14.6919 -34.1691 -9.95314 -34.6814 -12.5491 TIMING: 8433000 CPU: 22176.2, 0.00258328/step Wall: 22176.2, 0.00258328/step, 1.12444 hours remaining, 208.437500 MB of memory in use. ENERGY: 8433000 634.2277 1759.4351 1726.6990 96.9688 -212396.8533 18231.2083 0.0000 0.0000 34455.4946 -155492.8197 298.8159 -189948.3143 -155398.7244 299.3009 -78.7455 -42.8761 561518.1190 -7.7681 -7.7757 PRESSURE: 8434000 55.6746 7.02011 -107.384 7.01988 93.8577 24.339 -107.384 24.34 121.273 GPRESSURE: 8434000 -6.54612 1.9526 -102.872 -87.862 120.461 -16.242 -79.1258 -1.99356 254.262 PRESSAVG: 8434000 27.6175 5.14991 8.34527 5.14991 -35.4287 10.3565 8.34529 10.3565 23.983 GPRESSAVG: 8434000 27.8608 5.0193 8.54697 5.47714 -35.5853 10.133 8.2982 10.5837 24.0569 TIMING: 8434000 CPU: 22178.8, 0.00258471/step Wall: 22178.8, 0.00258471/step, 1.12435 hours remaining, 208.640625 MB of memory in use. ENERGY: 8434000 576.5546 1773.8579 1702.3213 98.7928 -212898.8215 18473.3917 0.0000 0.0000 34466.9744 -155806.9288 298.9155 -190273.9032 -155714.0055 298.4154 90.2684 122.7257 561038.7975 5.3906 5.4441 PRESSURE: 8435000 -267.203 -54.0364 68.8789 -54.0373 -330.46 12.1693 68.8793 12.1698 -69.1048 GPRESSURE: 8435000 -245.052 13.2667 72.6746 -38.5718 -306.254 -25.3471 84.0532 -6.03982 -20.6133 PRESSAVG: 8435000 -8.28128 7.96012 0.0451464 7.96011 -0.920393 18.8114 0.0451407 18.8114 20.7133 GPRESSAVG: 8435000 -8.61662 8.07948 -0.427313 8.01954 -0.789396 18.9042 0.229049 18.7621 20.739 TIMING: 8435000 CPU: 22181.3, 0.00257995/step Wall: 22181.3, 0.00257995/step, 1.12156 hours remaining, 208.640625 MB of memory in use. ENERGY: 8435000 563.2710 1819.6641 1717.1786 104.1717 -212123.0547 17947.7167 0.0000 0.0000 34335.8006 -155635.2519 297.7779 -189971.0525 -155541.9231 297.8038 -222.2559 -190.6399 563257.5049 3.8372 3.7777 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8435000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8435000 WRITING COORDINATES TO RESTART FILE AT STEP 8435000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8435000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8436000 31.2583 73.3336 50.4636 73.3341 -67.3036 -108.465 50.4645 -108.466 -275.214 GPRESSURE: 8436000 11.6975 56.9592 49.6069 88.7082 -0.996646 112.284 50.5887 -221.028 -227.595 PRESSAVG: 8436000 4.26275 17.869 2.63989 17.869 11.7453 3.52586 2.63985 3.52586 -5.9389 GPRESSAVG: 8436000 4.15801 17.616 3.32979 18.0636 11.8757 3.51898 2.06456 3.48879 -5.89002 TIMING: 8436000 CPU: 22184, 0.00263812/step Wall: 22184, 0.00263812/step, 1.14612 hours remaining, 208.640625 MB of memory in use. ENERGY: 8436000 586.9788 1759.1661 1748.5900 104.1719 -212076.9970 18016.1926 0.0000 0.0000 34670.6261 -155191.2716 300.6816 -189861.8977 -155098.4933 299.0113 -103.7531 -72.2982 561907.2874 3.3564 3.3812 LDB: ============= START OF LOAD BALANCING ============== 22187.9 LDB: ============== END OF LOAD BALANCING =============== 22187.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22187.9 LDB: ============= START OF LOAD BALANCING ============== 22188.2 LDB: Largest compute 5838 load 0.024348 is 20.3% of average load 0.119749 LDB: Average compute 0.001327 is 1.1% of average load 0.119749 LDB: TIME 22188.2 LOAD: AVG 0.119749 MAX 0.167055 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.066 MB LDB: TIME 22188.2 LOAD: AVG 0.119749 MAX 0.167055 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.066 MB LDB: TIME 22188.2 LOAD: AVG 0.119749 MAX 0.167055 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.066 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22188.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22188.2 PRESSURE: 8437000 -136.269 -4.69919 -21.7263 -4.70046 -190.657 -8.90084 -21.7267 -8.90237 -84.7006 GPRESSURE: 8437000 -98.219 -53.3887 -44.2574 -61.5845 -91.4359 41.2704 39.9717 -24.8989 -109.965 PRESSAVG: 8437000 35.9759 46.3615 32.3857 46.3616 -9.69283 21.8468 32.3857 21.8468 -20.3725 GPRESSAVG: 8437000 35.8139 46.6281 32.3831 46.0512 -9.50072 21.7853 32.5021 21.7162 -20.2772 TIMING: 8437000 CPU: 22186.6, 0.00258937/step Wall: 22186.6, 0.00258937/step, 1.12422 hours remaining, 209.609375 MB of memory in use. ENERGY: 8437000 598.3546 1800.9317 1732.3989 97.2004 -212204.9558 18161.5658 0.0000 0.0000 34399.6441 -155414.8604 298.3316 -189814.5045 -155324.4334 299.1838 -137.2089 -99.8732 562343.5283 1.9702 2.0120 PRESSURE: 8438000 -161.432 69.8422 -131.461 69.8416 -118.644 32.0975 -131.461 32.0985 -83.7065 GPRESSURE: 8438000 -97.5833 -1.20375 -115.794 118.47 -72.2463 20.9576 -194.361 -33.4465 -76.694 PRESSAVG: 8438000 -26.2269 -3.76072 -6.96545 -3.76076 4.29879 -2.3933 -6.96542 -2.3933 19.906 GPRESSAVG: 8438000 -25.9007 -3.98603 -7.10705 -3.40132 4.09796 -1.99502 -7.08251 -2.65029 20.0766 TIMING: 8438000 CPU: 22189.2, 0.00257413/step Wall: 22189.2, 0.00257413/step, 1.11689 hours remaining, 209.812500 MB of memory in use. ENERGY: 8438000 631.6685 1752.8681 1710.0638 90.5334 -212632.3566 18235.6957 0.0000 0.0000 34405.4954 -155806.0318 298.3823 -190211.5271 -155713.6841 298.1660 -121.2607 -82.1745 561272.5627 -0.6740 -0.5754 PRESSURE: 8439000 52.0891 -76.0265 -75.9079 -76.026 -9.00348 55.5166 -75.9074 55.5161 99.5977 GPRESSURE: 8439000 76.6295 -49.4281 -109.946 -68.477 -2.69987 108.777 12.4531 14.9265 153.58 PRESSAVG: 8439000 -7.94688 15.8421 -9.22399 15.8421 -20.8847 -0.110113 -9.22397 -0.110168 17.4507 GPRESSAVG: 8439000 -7.89943 15.9685 -9.80283 15.785 -21.0437 0.0208941 -8.77041 0.222651 17.3334 TIMING: 8439000 CPU: 22191.7, 0.00258894/step Wall: 22191.7, 0.00258894/step, 1.12259 hours remaining, 209.812500 MB of memory in use. ENERGY: 8439000 613.2240 1815.5451 1735.0485 117.8990 -212681.7368 18363.9069 0.0000 0.0000 34369.2308 -155666.8824 298.0678 -190036.1133 -155575.9657 298.3225 47.5611 75.8367 559907.3817 -3.7936 -3.8699 PRESSURE: 8440000 88.7408 -41.0928 6.67857 -41.0922 -25.4562 1.94394 6.67792 1.94488 192.694 GPRESSURE: 8440000 86.6745 -47.6063 19.2345 -1.26414 56.5127 -19.9676 -86.5311 0.693941 219.094 PRESSAVG: 8440000 -5.24507 -0.783015 34.1814 -0.783015 11.6212 5.90742 34.1814 5.90743 6.7183 GPRESSAVG: 8440000 -5.27331 -0.267088 34.4569 -0.500132 11.6484 5.78862 33.9943 5.507 6.73429 TIMING: 8440000 CPU: 22194.3, 0.00259035/step Wall: 22194.3, 0.00259035/step, 1.12249 hours remaining, 209.812500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8440000 629.5865 1835.3201 1717.3800 98.6239 -212908.6532 18552.5823 0.0000 0.0000 34407.1725 -155667.9879 298.3968 -190075.1604 -155575.5277 298.6708 85.3261 120.7603 560565.9865 4.3648 4.3698 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8440000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8440000 WRITING COORDINATES TO RESTART FILE AT STEP 8440000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8440000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 22198.3 LDB: ============== END OF LOAD BALANCING =============== 22198.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22198.3 LDB: ============= START OF LOAD BALANCING ============== 22198.6 LDB: Largest compute 5838 load 0.023566 is 19.7% of average load 0.119758 LDB: Average compute 0.001331 is 1.1% of average load 0.119758 LDB: TIME 22198.6 LOAD: AVG 0.119758 MAX 0.165971 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.715 MB LDB: TIME 22198.6 LOAD: AVG 0.119758 MAX 0.165971 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.914 MB LDB: TIME 22198.6 LOAD: AVG 0.119758 MAX 0.165971 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.914 MB LDB: ============== END OF LOAD BALANCING =============== 22198.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22198.6 PRESSURE: 8441000 -205.152 -24.9389 -55.6184 -24.9391 -163.444 -27.6406 -55.6184 -27.641 -233.003 GPRESSURE: 8441000 -165.695 -84.5851 -5.8287 -10.3299 -158.394 38.917 -32.0861 75.9376 -172.862 PRESSAVG: 8441000 23.7797 -1.98816 31.28 -1.98817 -16.068 -13.0488 31.28 -13.0488 -11.0619 GPRESSAVG: 8441000 23.6474 -2.52499 31.3201 -2.15965 -16.087 -12.9431 31.0414 -12.945 -10.8288 TIMING: 8441000 CPU: 22197, 0.00266563/step Wall: 22197, 0.00266563/step, 1.15437 hours remaining, 208.382812 MB of memory in use. ENERGY: 8441000 597.8989 1827.6929 1718.0871 108.7657 -211871.3884 17839.9594 0.0000 0.0000 34496.4890 -155282.4954 299.1714 -189778.9844 -155198.3732 299.3725 -200.5331 -165.6504 561759.4574 -1.1167 -1.0895 PRESSURE: 8442000 -15.0096 6.88185 100.573 6.88139 5.90606 13.4879 100.574 13.4883 -88.382 GPRESSURE: 8442000 -64.6075 54.3902 54.9796 -14.5192 95.9745 44.4986 151.15 -90.7949 -24.1392 PRESSAVG: 8442000 -9.41537 3.18674 26.8196 3.18677 25.9864 -11.4874 26.8197 -11.4874 -8.13093 GPRESSAVG: 8442000 -9.35936 3.20621 26.8473 3.47659 26.155 -11.4557 26.8224 -11.8443 -8.27369 TIMING: 8442000 CPU: 22199.6, 0.00258303/step Wall: 22199.6, 0.00258303/step, 1.11788 hours remaining, 208.585938 MB of memory in use. ENERGY: 8442000 631.0446 1787.4238 1726.4245 105.9355 -212079.4422 18149.1744 0.0000 0.0000 34566.1908 -155113.2486 299.7759 -189679.4394 -155021.4453 299.7882 -32.4952 2.4093 560857.1728 2.8134 2.8407 PRESSURE: 8443000 -49.0257 37.5066 53.0725 37.5075 -28.5902 126.819 53.0735 126.82 -61.8379 GPRESSURE: 8443000 0.848136 145.404 48.8723 17.5854 -10.1217 86.8988 -7.38249 138.732 -37.8202 PRESSAVG: 8443000 9.96965 0.896988 1.08187 0.896981 -31.8252 1.94889 1.08189 1.94887 1.01043 GPRESSAVG: 8443000 10.1564 1.16643 1.36844 0.657092 -32.2433 1.50284 1.05011 2.29268 1.12766 TIMING: 8443000 CPU: 22202.2, 0.0025861/step Wall: 22202.2, 0.0025861/step, 1.11849 hours remaining, 208.585938 MB of memory in use. ENERGY: 8443000 609.9445 1794.9406 1708.0551 95.2261 -212004.0398 18008.2937 0.0000 0.0000 34327.8290 -155459.7509 297.7087 -189787.5799 -155372.1881 299.2479 -46.4846 -15.6979 561404.4295 -6.9484 -6.9864 PRESSURE: 8444000 12.4065 30.2837 31.2884 30.2824 -53.693 66.4689 31.2893 66.4688 -226.331 GPRESSURE: 8444000 66.4917 20.0623 -106.149 39.4083 -19.0153 67.1691 164.848 34.7522 -213.331 PRESSAVG: 8444000 25.4782 8.89484 3.14491 8.89483 -11.7737 -18.0354 3.14487 -18.0353 -1.10332 GPRESSAVG: 8444000 25.4358 8.8166 3.22756 8.90477 -11.8553 -18.3931 3.16303 -18.2319 -1.37063 TIMING: 8444000 CPU: 22204.7, 0.00257839/step Wall: 22204.7, 0.00257839/step, 1.11444 hours remaining, 208.585938 MB of memory in use. ENERGY: 8444000 587.1983 1757.5316 1739.8656 105.6764 -212145.5075 18193.2437 0.0000 0.0000 34365.1358 -155396.8560 298.0323 -189761.9918 -155306.8810 298.6616 -89.2060 -55.2849 561724.4470 4.2004 4.0700 LDB: ============= START OF LOAD BALANCING ============== 22208.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 22208.7 LDB: =============== DONE WITH MIGRATION ================ 22208.7 LDB: ============= START OF LOAD BALANCING ============== 22208.9 LDB: Largest compute 5838 load 0.023777 is 19.9% of average load 0.119678 LDB: Average compute 0.001330 is 1.1% of average load 0.119678 LDB: TIME 22208.9 LOAD: AVG 0.119678 MAX 0.165109 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.391 MB LDB: TIME 22208.9 LOAD: AVG 0.119678 MAX 0.165109 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.508 MB LDB: TIME 22208.9 LOAD: AVG 0.119678 MAX 0.165109 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.508 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22208.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22208.9 PRESSURE: 8445000 18.6584 -16.597 68.7714 -16.5973 29.4829 13.5934 68.771 13.5941 -218.598 GPRESSURE: 8445000 73.7144 -51.3443 76.6904 -121.638 83.3063 20.6648 112.638 67.436 -230.699 PRESSAVG: 8445000 2.96291 9.07015 47.6569 9.07014 15.0877 -32.4225 47.6569 -32.4225 -29.1206 GPRESSAVG: 8445000 2.77066 8.74464 47.6663 8.8536 15.005 -31.7969 47.741 -32.5192 -29.0948 TIMING: 8445000 CPU: 22207.3, 0.00259293/step Wall: 22207.3, 0.00259293/step, 1.12 hours remaining, 207.707031 MB of memory in use. ENERGY: 8445000 622.8848 1853.9631 1732.4608 107.3547 -212300.1373 18289.7616 0.0000 0.0000 34303.0025 -155390.7099 297.4934 -189693.7124 -155298.3625 299.2474 -56.8187 -24.5595 562180.1122 -3.6900 -3.7731 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8445000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8445000 WRITING COORDINATES TO RESTART FILE AT STEP 8445000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8445000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8446000 137.837 -197.076 -43.3919 -197.077 -134.258 -83.7241 -43.3925 -83.7261 -40.3728 GPRESSURE: 8446000 147.425 -258.206 1.04767 -203.458 -100.052 -70.055 -132.708 -63.4041 11.2426 PRESSAVG: 8446000 -4.246 -7.77433 1.63605 -7.77432 20.974 24.9243 1.63603 24.9243 -11.2314 GPRESSAVG: 8446000 -4.26539 -7.67602 1.39139 -7.76101 21.0313 24.7946 1.40973 24.9932 -11.4037 TIMING: 8446000 CPU: 22209.9, 0.00258973/step Wall: 22209.9, 0.00258973/step, 1.1179 hours remaining, 207.707031 MB of memory in use. ENERGY: 8446000 612.3746 1770.2711 1753.8844 100.4835 -212682.5042 18323.4137 0.0000 0.0000 34705.9657 -155416.1112 300.9881 -190122.0769 -155315.7926 298.8091 -12.2648 19.5385 562110.8681 1.8322 1.7874 PRESSURE: 8447000 -13.1406 -105.487 65.9759 -105.487 -182.258 -113.845 65.9746 -113.843 228.433 GPRESSURE: 8447000 35.5457 -78.15 13.9171 -158.651 -160.044 -145.989 16.3436 -143.173 253.092 PRESSAVG: 8447000 23.7008 -25.993 13.2821 -25.9929 -14.8145 26.7986 13.282 26.7986 -10.3346 GPRESSAVG: 8447000 23.7122 -26.0984 13.2917 -25.9032 -14.7504 26.7014 13.4736 26.3288 -10.5263 TIMING: 8447000 CPU: 22212.5, 0.00257949/step Wall: 22212.5, 0.00257949/step, 1.11276 hours remaining, 207.707031 MB of memory in use. ENERGY: 8447000 652.9241 1794.3146 1727.7661 90.4956 -212614.3102 18388.7123 0.0000 0.0000 34480.5724 -155479.5250 299.0334 -189960.0974 -155390.7821 298.9626 11.0115 42.8646 560509.9598 -0.4828 -0.5215 PRESSURE: 8448000 118.859 -87.2936 -44.5213 -87.2949 194.823 -49.1878 -44.5205 -49.187 150.447 GPRESSURE: 8448000 195.412 -47.0291 -51.7828 -43.7941 207.345 -64.2464 -2.74807 -52.4073 151.262 PRESSAVG: 8448000 -25.931 -11.9466 2.08411 -11.9466 20.2386 -14.3988 2.0841 -14.3989 -3.34078 GPRESSAVG: 8448000 -25.9853 -11.6737 2.24729 -12.1899 20.2976 -14.1338 2.33973 -14.3531 -3.4117 TIMING: 8448000 CPU: 22215.1, 0.00257928/step Wall: 22215.1, 0.00257928/step, 1.11196 hours remaining, 207.707031 MB of memory in use. ENERGY: 8448000 612.2774 1835.4957 1714.4390 108.7422 -212833.8988 18631.3206 0.0000 0.0000 34234.5317 -155697.0922 296.8996 -189931.6239 -155604.0638 298.5268 154.7097 184.6732 561498.6953 -3.0111 -3.0331 LDB: ============= START OF LOAD BALANCING ============== 22219 LDB: ============== END OF LOAD BALANCING =============== 22219 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22219 LDB: ============= START OF LOAD BALANCING ============== 22219.3 LDB: Largest compute 5839 load 0.023231 is 19.4% of average load 0.119761 LDB: Average compute 0.001329 is 1.1% of average load 0.119761 LDB: TIME 22219.3 LOAD: AVG 0.119761 MAX 0.167094 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.637 MB LDB: TIME 22219.3 LOAD: AVG 0.119761 MAX 0.167094 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.637 MB LDB: TIME 22219.3 LOAD: AVG 0.119761 MAX 0.167094 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.637 MB LDB: ============== END OF LOAD BALANCING =============== 22219.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22219.3 PRESSURE: 8449000 -176.84 42.0338 72.6442 42.0322 -43.7833 5.34404 72.6436 5.34235 119.458 GPRESSURE: 8449000 -133.327 -0.15271 -22.2525 21.0729 42.6975 -114.541 68.6902 90.559 94.5433 PRESSAVG: 8449000 -12.7969 -26.09 -27.6989 -26.0901 18.8607 -19.7472 -27.6989 -19.7473 12.6644 GPRESSAVG: 8449000 -12.8252 -26.5552 -27.446 -26.0479 18.9599 -19.6075 -28.302 -19.723 12.5922 TIMING: 8449000 CPU: 22217.7, 0.00259188/step Wall: 22217.7, 0.00259188/step, 1.11667 hours remaining, 208.609375 MB of memory in use. ENERGY: 8449000 654.3680 1779.7168 1725.3495 115.5532 -212788.8728 18276.6925 0.0000 0.0000 34532.3576 -155704.8352 299.4825 -190237.1928 -155614.2346 298.3693 -33.7219 1.3047 560878.2535 6.2427 6.2423 PRESSURE: 8450000 -113.149 74.4949 183.705 74.4972 -17.8402 84.2633 183.704 84.2642 -144.991 GPRESSURE: 8450000 -97.8936 157.389 67.9498 88.5816 -15.8282 136.649 233.204 113.319 -63.2228 PRESSAVG: 8450000 -12.7485 3.98753 25.6801 3.98752 0.762559 -0.26773 25.6802 -0.267712 10.3987 GPRESSAVG: 8450000 -12.592 4.36762 25.4613 4.26796 0.853786 -0.685423 26.3582 0.137393 10.2539 TIMING: 8450000 CPU: 22220.3, 0.00257444/step Wall: 22220.3, 0.00257444/step, 1.10844 hours remaining, 208.812500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8450000 608.4666 1802.6913 1735.2203 111.8793 -212544.5763 18110.0107 0.0000 0.0000 34451.0433 -155725.2648 298.7773 -190176.3081 -155634.5154 298.8085 -91.9933 -58.9815 560777.4195 -0.5291 -0.4948 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8450000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8450000 WRITING COORDINATES TO RESTART FILE AT STEP 8450000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8450000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8451000 -147.747 18.0001 59.0662 17.9999 -198.244 -7.86675 59.0659 -7.86639 -102.724 GPRESSURE: 8451000 -124.83 43.3585 14.6758 73.8749 -128.504 -99.9431 -11.8152 -54.9322 -95.0987 PRESSAVG: 8451000 -41.9721 -20.8948 -14.4163 -20.8948 38.0685 -39.3261 -14.4163 -39.326 -8.48379 GPRESSAVG: 8451000 -42.329 -20.9416 -14.3147 -20.6263 38.0854 -39.0715 -14.8455 -40.0655 -8.12857 TIMING: 8451000 CPU: 22222.9, 0.002643/step Wall: 22222.9, 0.002643/step, 1.13723 hours remaining, 209.140625 MB of memory in use. ENERGY: 8451000 592.7420 1791.8301 1724.0022 100.7317 -212113.6347 18101.3383 0.0000 0.0000 34501.9282 -155301.0622 299.2186 -189802.9904 -155207.5942 299.0264 -149.5717 -116.1441 562555.3081 -4.1291 -4.1241 PRESSURE: 8452000 73.8518 200.909 161.299 200.909 -5.42433 -37.4538 161.298 -37.4525 -143.921 GPRESSURE: 8452000 83.7978 153.761 205.922 258.5 48.2457 0.358677 198.121 -98.221 -111.665 PRESSAVG: 8452000 -18.7757 1.53513 1.99932 1.53512 -7.63618 -9.40573 1.99933 -9.40577 38.1702 GPRESSAVG: 8452000 -18.3705 1.57807 2.10443 1.39052 -7.76918 -9.75452 2.47044 -8.95673 37.8225 TIMING: 8452000 CPU: 22225.5, 0.00257323/step Wall: 22225.5, 0.00257323/step, 1.10649 hours remaining, 209.140625 MB of memory in use. ENERGY: 8452000 586.5530 1787.1119 1710.1090 102.9340 -212225.0652 18143.7383 0.0000 0.0000 34501.3703 -155393.2487 299.2138 -189894.6190 -155305.2516 299.2326 -25.1645 6.7929 560843.9464 3.9195 3.8943 LDB: ============= START OF LOAD BALANCING ============== 22229.4 LDB: ============== END OF LOAD BALANCING =============== 22229.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22229.4 LDB: ============= START OF LOAD BALANCING ============== 22229.7 LDB: Largest compute 5839 load 0.023353 is 19.5% of average load 0.119741 LDB: Average compute 0.001334 is 1.1% of average load 0.119741 LDB: TIME 22229.7 LOAD: AVG 0.119741 MAX 0.165989 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.699 MB LDB: TIME 22229.7 LOAD: AVG 0.119741 MAX 0.165989 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.773 MB LDB: TIME 22229.7 LOAD: AVG 0.119741 MAX 0.165989 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.773 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22229.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22229.7 PRESSURE: 8453000 -271.818 142.608 170.486 142.607 -284.857 11.1214 170.487 11.1227 -141.069 GPRESSURE: 8453000 -233.498 121.444 106.789 122.848 -306.422 -74.6771 301.819 137.852 -66.4151 PRESSAVG: 8453000 -20.073 35.2641 6.43902 35.2641 18.7015 14.8779 6.43906 14.8779 -0.473699 GPRESSAVG: 8453000 -20.171 34.4931 6.322 35.7777 18.7958 14.8723 6.29095 14.9659 -0.211082 TIMING: 8453000 CPU: 22228.1, 0.0025883/step Wall: 22228.1, 0.0025883/step, 1.11225 hours remaining, 206.980469 MB of memory in use. ENERGY: 8453000 614.2245 1819.0718 1748.6128 107.2078 -212107.8110 17938.5465 0.0000 0.0000 34264.4300 -155615.7176 297.1589 -189880.1477 -155520.2395 298.6562 -232.5817 -202.1118 561578.7688 -0.6150 -0.5288 PRESSURE: 8454000 95.2167 -17.6664 -87.4393 -17.6661 -338.474 -5.4562 -87.4396 -5.4575 65.3549 GPRESSURE: 8454000 100.166 -61.3936 -47.7036 -11.8118 -256.322 -53.2246 26.5923 2.88975 79.7313 PRESSAVG: 8454000 13.7588 -3.86287 42.9954 -3.86285 -36.3309 -7.993 42.9954 -7.993 31.4289 GPRESSAVG: 8454000 13.9481 -3.25341 43.0078 -4.11666 -36.0796 -7.85817 42.5947 -8.11946 31.6068 TIMING: 8454000 CPU: 22230.6, 0.00257203/step Wall: 22230.6, 0.00257203/step, 1.10454 hours remaining, 206.980469 MB of memory in use. ENERGY: 8454000 621.9381 1767.7168 1727.9146 101.3382 -212412.7150 18375.7232 0.0000 0.0000 34266.0862 -155551.9979 297.1733 -189818.0841 -155458.3559 298.4006 -59.3007 -25.4748 562826.9092 2.9523 3.1584 PRESSURE: 8455000 -382.963 35.0133 45.1433 35.0127 -12.0989 12.3711 45.143 12.3717 -224.004 GPRESSURE: 8455000 -308.475 -12.9553 65.2165 -8.03298 18.5561 14.1136 -2.96613 10.282 -243.054 PRESSAVG: 8455000 12.4117 4.52359 -4.09766 4.52357 12.7327 2.92058 -4.09762 2.92057 -15.7383 GPRESSAVG: 8455000 12.2751 4.87569 -3.73025 4.26679 13.0786 2.66177 -3.77723 3.01748 -15.7042 TIMING: 8455000 CPU: 22233.2, 0.00256499/step Wall: 22233.2, 0.00256499/step, 1.10081 hours remaining, 206.980469 MB of memory in use. ENERGY: 8455000 592.1843 1744.5734 1706.3416 102.3691 -212143.2692 17936.6625 0.0000 0.0000 34588.5850 -155472.5533 299.9701 -190061.1383 -155378.8271 299.2719 -206.3554 -177.6576 560365.5603 3.1354 3.2165 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8455000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8455000 WRITING COORDINATES TO RESTART FILE AT STEP 8455000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8455000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8456000 -137.017 -19.5584 17.5218 -19.5595 91.2696 -65.547 17.522 -65.5469 -155.339 GPRESSURE: 8456000 -56.6714 -130.052 12.3025 13.0885 86.532 0.897162 66.711 -63.1622 -123.49 PRESSAVG: 8456000 -7.0366 -2.9831 33.3245 -2.98311 6.24137 0.993543 33.3245 0.993542 13.0934 GPRESSAVG: 8456000 -6.96397 -3.46862 32.864 -2.595 6.04403 1.24692 33.5352 1.29186 13.3867 TIMING: 8456000 CPU: 22235.8, 0.00261839/step Wall: 22235.8, 0.00261839/step, 1.123 hours remaining, 206.980469 MB of memory in use. ENERGY: 8456000 616.4453 1766.2475 1739.8901 98.7804 -212472.6003 18172.3826 0.0000 0.0000 34253.6439 -155825.2105 297.0654 -190078.8544 -155727.7195 298.9052 -67.0289 -31.2097 560428.2891 4.0994 4.1556 LDB: ============= START OF LOAD BALANCING ============== 22239.7 LDB: ============== END OF LOAD BALANCING =============== 22239.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22239.7 LDB: ============= START OF LOAD BALANCING ============== 22240 LDB: Largest compute 5838 load 0.022256 is 18.6% of average load 0.119688 LDB: Average compute 0.001333 is 1.1% of average load 0.119688 LDB: TIME 22240 LOAD: AVG 0.119688 MAX 0.16675 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.266 MB LDB: TIME 22240 LOAD: AVG 0.119688 MAX 0.16675 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.383 MB LDB: TIME 22240 LOAD: AVG 0.119688 MAX 0.16675 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.383 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22240 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22240 PRESSURE: 8457000 132.983 27.7341 3.24768 27.734 -74.4182 -40.9472 3.24826 -40.9465 -108.124 GPRESSURE: 8457000 123.831 -57.144 -20.6571 128.076 -6.23612 20.6132 45.8445 12.3051 -62.9543 PRESSAVG: 8457000 -5.33716 -0.545279 10.2674 -0.545288 -6.31464 12.5457 10.2674 12.5458 18.3162 GPRESSAVG: 8457000 -5.36457 -0.430847 10.2795 -0.368999 -5.93375 12.3016 10.207 12.57 18.0828 TIMING: 8457000 CPU: 22238.4, 0.00259088/step Wall: 22238.4, 0.00259088/step, 1.11048 hours remaining, 208.398438 MB of memory in use. ENERGY: 8457000 610.2643 1794.2002 1724.7379 98.2607 -212459.9940 18237.8219 0.0000 0.0000 34532.7097 -155461.9994 299.4856 -189994.7091 -155369.6233 298.2789 -16.5199 18.2136 560713.0478 2.2215 2.2615 PRESSURE: 8458000 226.727 -211.153 -207.228 -211.152 -36.9203 240.995 -207.228 240.995 297.051 GPRESSURE: 8458000 221.851 -236.905 -215.191 -197.371 6.22671 239.888 -225.387 146.678 355.448 PRESSAVG: 8458000 0.605141 -19.8646 -15.5802 -19.8646 -2.0603 -24.8899 -15.5802 -24.8898 3.10025 GPRESSAVG: 8458000 0.739727 -19.5598 -15.8711 -19.6371 -2.07512 -24.3342 -15.7013 -25.072 3.02914 TIMING: 8458000 CPU: 22241, 0.00257403/step Wall: 22241, 0.00257403/step, 1.10254 hours remaining, 208.707031 MB of memory in use. ENERGY: 8458000 615.0408 1767.2956 1701.2708 103.9898 -212611.2016 18718.5057 0.0000 0.0000 34587.5586 -155117.5403 299.9612 -189705.0989 -155025.4020 299.8722 162.2859 194.5085 562839.5552 0.5484 0.5646 PRESSURE: 8459000 216.244 77.1748 -192.986 77.1745 -229.532 -42.3732 -192.987 -42.3727 100.708 GPRESSURE: 8459000 225.886 48.4183 -212.965 114.379 -224.202 -36.2509 -137.062 -112.504 188.69 PRESSAVG: 8459000 51.3766 -15.4699 2.23483 -15.4699 -14.3318 -15.4415 2.23483 -15.4415 -8.92137 GPRESSAVG: 8459000 51.5296 -15.4548 2.16299 -16.09 -14.3324 -15.4176 2.64468 -15.3464 -8.98354 TIMING: 8459000 CPU: 22243.5, 0.00257023/step Wall: 22243.5, 0.00257023/step, 1.1002 hours remaining, 208.726562 MB of memory in use. ENERGY: 8459000 611.0764 1809.2097 1738.3545 105.5487 -212169.3542 18295.5478 0.0000 0.0000 34594.6062 -155015.0110 300.0224 -189609.6172 -154921.5525 299.8831 29.1400 63.4578 560427.7144 9.3745 9.4046 PRESSURE: 8460000 -313.392 62.6449 89.3651 62.6452 -111.703 -104.237 89.3647 -104.238 -193.076 GPRESSURE: 8460000 -273.598 61.9127 105.947 87.1162 -126.793 -124.105 40.5109 -25.9066 -110.748 PRESSAVG: 8460000 52.5079 -11.8013 8.318 -11.8013 -12.7092 -25.6945 8.31798 -25.6945 -15.0247 GPRESSAVG: 8460000 52.3853 -11.719 8.69069 -11.7987 -12.8435 -26.3186 8.19778 -25.3673 -14.9047 TIMING: 8460000 CPU: 22246.1, 0.00257226/step Wall: 22246.1, 0.00257226/step, 1.10036 hours remaining, 208.726562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8460000 590.5149 1784.1640 1692.4931 101.7089 -211982.7805 17990.8397 0.0000 0.0000 34575.6651 -155247.3949 299.8581 -189823.0599 -155154.5539 300.8235 -206.0571 -170.3795 561744.9307 8.2580 8.2124 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8460000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8460000 WRITING COORDINATES TO RESTART FILE AT STEP 8460000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8460000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 22250.1 LDB: ============== END OF LOAD BALANCING =============== 22250.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22250.1 LDB: ============= START OF LOAD BALANCING ============== 22250.3 LDB: Largest compute 5838 load 0.023588 is 19.7% of average load 0.119762 LDB: Average compute 0.001330 is 1.1% of average load 0.119762 LDB: TIME 22250.3 LOAD: AVG 0.119762 MAX 0.165386 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.91 MB LDB: TIME 22250.3 LOAD: AVG 0.119762 MAX 0.165386 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.91 MB LDB: TIME 22250.3 LOAD: AVG 0.119762 MAX 0.165386 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.91 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22250.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22250.3 PRESSURE: 8461000 114.84 -125.906 66.111 -125.906 58.8421 -73.0589 66.1106 -73.0564 17.6896 GPRESSURE: 8461000 127.282 -91.7213 -9.52262 -121.669 103.704 -135.239 61.2192 -25.9836 58.7741 PRESSAVG: 8461000 13.085 -29.0126 4.58797 -29.0126 44.9511 -31.7327 4.58801 -31.7327 -21.8981 GPRESSAVG: 8461000 13.1685 -28.9777 4.78907 -29.2499 45.0798 -31.0266 4.34278 -32.0373 -21.9689 TIMING: 8461000 CPU: 22248.7, 0.00260714/step Wall: 22248.7, 0.00260714/step, 1.11455 hours remaining, 209.996094 MB of memory in use. ENERGY: 8461000 587.6235 1736.1321 1719.3809 101.7710 -212199.9172 18328.4399 0.0000 0.0000 34791.3535 -154935.2164 301.7287 -189726.5699 -154840.4183 299.6451 63.7905 96.5869 562963.6830 12.0460 12.0931 PRESSURE: 8462000 7.63898 -13.1101 29.01 -13.1102 -74.0801 -10.3482 29.0084 -10.3474 -190.793 GPRESSURE: 8462000 26.2068 -89.206 49.7229 -25.1716 -52.8744 -70.8246 -0.392412 29.1037 -129.384 PRESSAVG: 8462000 -5.95414 -14.2222 -32.298 -14.2222 32.5303 -7.32705 -32.298 -7.32704 -45.8856 GPRESSAVG: 8462000 -6.27742 -14.6627 -32.8737 -13.6007 32.6291 -7.41375 -32.3168 -6.52665 -45.7738 TIMING: 8462000 CPU: 22251.3, 0.00257214/step Wall: 22251.3, 0.00257214/step, 1.09888 hours remaining, 209.996094 MB of memory in use. ENERGY: 8462000 585.3793 1840.9606 1693.6961 90.7154 -211609.8317 17828.6343 0.0000 0.0000 34606.6533 -154963.7928 300.1268 -189570.4461 -154878.2341 300.5587 -85.7447 -52.0173 562599.5806 -6.4365 -6.4741 PRESSURE: 8463000 48.3969 -13.4512 106.794 -13.451 -48.0804 64.254 106.794 64.255 116.03 GPRESSURE: 8463000 90.3118 -24.7675 144.399 -10.5708 -25.6529 26.6703 65.2929 103.565 138.464 PRESSAVG: 8463000 -30.6641 -9.26318 0.950383 -9.26315 0.159549 -22.2378 0.950381 -22.2378 19.3355 GPRESSAVG: 8463000 -30.6633 -9.23119 1.53455 -9.53744 0.0219239 -22.3894 1.23262 -22.6831 19.2336 TIMING: 8463000 CPU: 22253.9, 0.00260308/step Wall: 22253.9, 0.00260308/step, 1.11137 hours remaining, 210.210938 MB of memory in use. ENERGY: 8463000 588.4188 1772.3428 1711.9978 92.9742 -212434.8269 18402.1937 0.0000 0.0000 34428.7948 -155438.1046 298.5844 -189866.8995 -155344.7446 299.7923 38.7821 67.7078 563162.8530 -3.7230 -3.8026 PRESSURE: 8464000 -252.827 4.25677 -56.1679 4.25571 79.9744 -110.237 -56.1675 -110.236 -106.367 GPRESSURE: 8464000 -239.449 -2.37665 -49.1047 15.0021 124.701 -33.3676 -21.9579 -72.4647 -66.9185 PRESSAVG: 8464000 -3.32238 -10.2249 12.8789 -10.2249 -12.0776 -11.4313 12.879 -11.4313 23.4757 GPRESSAVG: 8464000 -3.24192 -10.1632 12.6335 -10.2437 -11.9933 -10.8106 12.7399 -11.7537 23.4215 TIMING: 8464000 CPU: 22256.5, 0.00257286/step Wall: 22256.5, 0.00257286/step, 1.09775 hours remaining, 210.210938 MB of memory in use. ENERGY: 8464000 619.0548 1813.8492 1696.0212 105.5619 -212182.0438 18057.3983 0.0000 0.0000 34536.2684 -155353.8900 299.5164 -189890.1584 -155257.1632 299.1069 -93.0735 -60.5555 562476.7793 2.6919 2.7288 LDB: ============= START OF LOAD BALANCING ============== 22260.4 LDB: ============== END OF LOAD BALANCING =============== 22260.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22260.4 LDB: ============= START OF LOAD BALANCING ============== 22260.7 LDB: Largest compute 5838 load 0.023239 is 19.4% of average load 0.119716 LDB: Average compute 0.001330 is 1.1% of average load 0.119716 LDB: TIME 22260.7 LOAD: AVG 0.119716 MAX 0.168303 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.887 MB LDB: TIME 22260.7 LOAD: AVG 0.119716 MAX 0.168303 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.094 MB LDB: TIME 22260.7 LOAD: AVG 0.119716 MAX 0.168303 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.094 MB LDB: ============== END OF LOAD BALANCING =============== 22260.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22260.7 PRESSURE: 8465000 200.14 91.3999 121.059 91.4 -238.248 -57.6996 121.06 -57.6984 235.406 GPRESSURE: 8465000 240.217 108.793 144.286 232.69 -203.292 -80.4124 70.6658 -93.8585 256.492 PRESSAVG: 8465000 21.6158 0.335157 12.6593 0.335186 -21.2203 11.9057 12.6593 11.9057 13.4251 GPRESSAVG: 8465000 21.8519 0.583879 12.5119 0.140026 -21.1116 11.4644 12.4708 12.1668 13.2145 TIMING: 8465000 CPU: 22259.1, 0.00260922/step Wall: 22259.1, 0.00260922/step, 1.11254 hours remaining, 207.816406 MB of memory in use. ENERGY: 8465000 593.3191 1786.4306 1703.9646 99.8106 -212598.4256 18363.7584 0.0000 0.0000 34648.2040 -155402.9383 300.4872 -190051.1423 -155306.2855 298.6855 65.7658 97.8057 560563.9660 4.6069 4.6516 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8465000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8465000 WRITING COORDINATES TO RESTART FILE AT STEP 8465000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8465000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8466000 152.437 -5.29045 42.083 -5.2922 146.035 -21.6603 42.0829 -21.6591 -192.358 GPRESSURE: 8466000 153.562 -3.02996 67.748 12.9825 164.987 37.1148 6.84031 -35.9189 -121.539 PRESSAVG: 8466000 -13.7548 -22.6426 -16.487 -22.6426 3.86747 10.575 -16.4871 10.575 27.216 GPRESSAVG: 8466000 -13.8528 -22.7328 -16.4644 -22.3271 3.77206 10.7587 -16.4907 10.6375 27.1456 TIMING: 8466000 CPU: 22261.7, 0.00263795/step Wall: 22261.7, 0.00263795/step, 1.12406 hours remaining, 207.816406 MB of memory in use. ENERGY: 8466000 606.6632 1818.1958 1705.2812 98.8034 -212008.1079 18067.3235 0.0000 0.0000 34876.8565 -154834.9842 302.4702 -189711.8408 -154744.3325 299.8142 35.3715 65.6700 561124.4187 5.7762 5.6883 PRESSURE: 8467000 -127.26 71.2001 18.4067 71.2 -185.949 8.37228 18.4062 8.37357 -37.9063 GPRESSURE: 8467000 -53.0649 71.9096 29.3304 52.7767 -148.296 92.8952 18.347 -24.8436 -42.5956 PRESSAVG: 8467000 -4.98039 8.89678 19.6435 8.89677 4.58144 -2.18389 19.6435 -2.18389 -12.3006 GPRESSAVG: 8467000 -5.16013 9.02057 19.6342 8.86608 5.01862 -1.96597 19.8202 -2.59715 -12.6114 TIMING: 8467000 CPU: 22264.3, 0.00258067/step Wall: 22264.3, 0.00258067/step, 1.09893 hours remaining, 207.816406 MB of memory in use. ENERGY: 8467000 606.1695 1831.6943 1672.7581 104.3966 -211789.0378 17953.0706 0.0000 0.0000 34345.8530 -155275.0958 297.8650 -189620.9487 -155185.1378 298.8478 -117.0384 -81.3187 561781.7521 -4.2332 -4.2510 PRESSURE: 8468000 -57.3636 57.1167 -50.4785 57.1168 -135.301 236.138 -50.4785 236.137 198.102 GPRESSURE: 8468000 31.6222 52.0726 -33.1738 -28.7534 -99.9968 383.662 -68.8134 146.63 169.595 PRESSAVG: 8468000 7.97699 -13.3889 -24.3908 -13.3889 -17.4284 -8.13615 -24.3908 -8.13615 26.251 GPRESSAVG: 8468000 7.89184 -13.8345 -24.2327 -13.4317 -17.4826 -8.19472 -24.4277 -8.25973 26.4667 TIMING: 8468000 CPU: 22266.9, 0.00257488/step Wall: 22266.9, 0.00257488/step, 1.09575 hours remaining, 208.019531 MB of memory in use. ENERGY: 8468000 597.1028 1838.3387 1684.0743 102.1148 -212478.8391 18150.7791 0.0000 0.0000 34508.5115 -155597.9179 299.2757 -190106.4294 -155504.8408 299.0483 1.8127 33.7402 560682.4436 5.5999 5.6253 LDB: ============= START OF LOAD BALANCING ============== 22270.8 LDB: ============== END OF LOAD BALANCING =============== 22270.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22270.8 LDB: ============= START OF LOAD BALANCING ============== 22271.1 LDB: Largest compute 5839 load 0.022917 is 19.1% of average load 0.119770 LDB: Average compute 0.001332 is 1.1% of average load 0.119770 LDB: TIME 22271.1 LOAD: AVG 0.11977 MAX 0.169723 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 210.586 MB LDB: TIME 22271.1 LOAD: AVG 0.11977 MAX 0.169723 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.73 MB LDB: TIME 22271.1 LOAD: AVG 0.11977 MAX 0.169723 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.73 MB LDB: ============== END OF LOAD BALANCING =============== 22271.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22271.1 PRESSURE: 8469000 149.971 64.5572 -11.5311 64.5576 72.562 137.992 -11.5309 137.993 -13.5339 GPRESSURE: 8469000 211.775 76.0776 -72.9302 52.5216 85.6644 103.581 19.8774 133.56 2.05791 PRESSAVG: 8469000 19.6031 5.69834 -18.4242 5.69835 -37.5499 -2.76616 -18.4242 -2.76616 9.10477 GPRESSAVG: 8469000 19.7535 5.67535 -18.5002 5.45497 -37.5626 -2.87156 -18.6028 -2.62088 9.18644 TIMING: 8469000 CPU: 22269.5, 0.00259436/step Wall: 22269.5, 0.00259436/step, 1.10332 hours remaining, 208.273438 MB of memory in use. ENERGY: 8469000 590.0590 1814.4107 1688.4749 107.0037 -212607.4632 18421.4494 0.0000 0.0000 34527.9636 -155458.1019 299.4444 -189986.0656 -155364.4848 298.8936 69.6665 99.8325 560819.2754 -2.9474 -2.8742 PRESSURE: 8470000 -0.874615 -31.1519 -5.91651 -31.1526 -161.321 135.485 -5.91589 135.485 -161.123 GPRESSURE: 8470000 35.4977 -89.1026 48.3004 -10.8784 -130.71 131.642 -12.5575 164.677 -132.75 PRESSAVG: 8470000 2.91669 8.18053 12.3639 8.18054 -22.7621 -15.1472 12.3639 -15.1472 5.53408 GPRESSAVG: 8470000 2.91941 8.74904 12.6099 7.76844 -22.7385 -15.3934 12.3647 -15.1401 5.50056 TIMING: 8470000 CPU: 22272.1, 0.0025804/step Wall: 22272.1, 0.0025804/step, 1.09667 hours remaining, 208.476562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8470000 587.1584 1803.1387 1693.3931 99.8990 -212384.1017 18187.4271 0.0000 0.0000 34477.7706 -155535.3148 299.0091 -190013.0854 -155441.4058 298.8848 -107.7729 -75.9873 561025.6801 -4.7704 -4.7728 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8470000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8470000 WRITING COORDINATES TO RESTART FILE AT STEP 8470000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8470000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8471000 127.307 32.6312 3.34712 32.6321 -29.9713 33.4885 3.34722 33.4894 111.205 GPRESSURE: 8471000 101.487 20.3031 6.5737 54.195 34.7146 135.613 23.7879 -89.9177 186.604 PRESSAVG: 8471000 25.2854 -31.5216 -1.69029 -31.5216 5.49862 7.63722 -1.6903 7.63719 -25.2306 GPRESSAVG: 8471000 25.1012 -31.7462 -1.08544 -31.229 5.48257 7.6249 -1.90712 7.83215 -25.0716 TIMING: 8471000 CPU: 22274.7, 0.00261248/step Wall: 22274.7, 0.00261248/step, 1.10958 hours remaining, 208.476562 MB of memory in use. ENERGY: 8471000 562.3133 1780.4945 1715.3678 111.0328 -212852.8684 18374.5100 0.0000 0.0000 34715.9040 -155593.2460 301.0743 -190309.1500 -155499.0336 299.1435 69.5135 107.6018 560587.9955 1.8511 1.8374 PRESSURE: 8472000 228.022 51.8007 74.691 51.7999 52.9932 -61.7588 74.6922 -61.7584 65.9576 GPRESSURE: 8472000 284.655 67.7547 1.90417 19.8145 15.3342 -71.1003 120.5 -10.7763 132.324 PRESSAVG: 8472000 13.242 49.0586 -9.62767 49.0586 14.1629 3.55711 -9.62764 3.55711 -27.6064 GPRESSAVG: 8472000 13.272 48.3741 -9.99881 49.0682 14.314 3.7849 -9.10185 3.11344 -27.5404 TIMING: 8472000 CPU: 22277.2, 0.0025659/step Wall: 22277.2, 0.0025659/step, 1.08908 hours remaining, 208.476562 MB of memory in use. ENERGY: 8472000 578.0714 1805.0463 1712.6001 92.0842 -212390.6153 18448.2681 0.0000 0.0000 34488.2409 -155266.3043 299.0999 -189754.5452 -155173.7979 298.7748 115.6576 144.1044 561540.2556 -0.0672 0.0152 LDB: ============= START OF LOAD BALANCING ============== 22281.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 22281.2 LDB: =============== DONE WITH MIGRATION ================ 22281.2 LDB: ============= START OF LOAD BALANCING ============== 22281.4 LDB: Largest compute 5839 load 0.022644 is 18.9% of average load 0.119764 LDB: Average compute 0.001330 is 1.1% of average load 0.119764 LDB: TIME 22281.4 LOAD: AVG 0.119764 MAX 0.165617 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.586 MB LDB: TIME 22281.4 LOAD: AVG 0.119764 MAX 0.165617 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.793 MB LDB: TIME 22281.4 LOAD: AVG 0.119764 MAX 0.165617 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.793 MB LDB: ============== END OF LOAD BALANCING =============== 22281.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22281.4 PRESSURE: 8473000 -49.1672 75.7495 21.8591 75.748 169.286 -92.2765 21.8582 -92.2774 223.185 GPRESSURE: 8473000 -0.0926147 77.9624 22.7632 102.094 186.822 -94.5758 46.9086 -168.301 246.008 PRESSAVG: 8473000 9.44528 5.66693 -5.71548 5.66695 -27.717 -10.6602 -5.71548 -10.6603 16.822 GPRESSAVG: 8473000 9.42105 5.99879 -6.12272 5.28722 -27.6849 -10.9688 -5.3879 -10.2497 16.6593 TIMING: 8473000 CPU: 22279.8, 0.00258888/step Wall: 22279.8, 0.00258888/step, 1.09812 hours remaining, 208.195312 MB of memory in use. ENERGY: 8473000 575.7296 1690.5121 1698.5629 97.6095 -212569.8927 18497.6776 0.0000 0.0000 34516.5125 -155493.2885 299.3451 -190009.8010 -155401.2508 299.0318 114.4345 144.2457 561855.2777 -0.4832 -0.5348 PRESSURE: 8474000 -25.3852 -43.88 99.9874 -43.8796 -65.8452 -205.075 99.9881 -205.074 -99.2685 GPRESSURE: 8474000 -11.6032 7.74689 178.53 -8.7671 -36.811 -228.397 11.018 -181.643 -38.4312 PRESSAVG: 8474000 8.59486 2.167 1.31254 2.16699 -1.2545 -32.3612 1.31257 -32.3612 -5.88646 GPRESSAVG: 8474000 8.61582 2.45335 1.51285 2.7661 -1.09079 -32.2801 0.973321 -32.3204 -6.15833 TIMING: 8474000 CPU: 22282.4, 0.00258129/step Wall: 22282.4, 0.00258129/step, 1.09418 hours remaining, 208.398438 MB of memory in use. ENERGY: 8474000 611.7702 1710.4593 1698.3812 103.5002 -212047.5702 17986.2178 0.0000 0.0000 34565.3988 -155371.8429 299.7691 -189937.2416 -155273.8417 298.5917 -63.4996 -28.9485 560254.6135 0.4846 0.4556 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8475000 WRITING COORDINATES TO RESTART FILE AT STEP 8475000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8475000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8475000 -52.9973 165.021 -30.2487 165.021 7.74005 -76.4677 -30.2483 -76.4672 -245.802 GPRESSURE: 8475000 -20.0615 149.02 31.8598 122.448 54.7871 -20.1 33.5749 -64.3726 -233.624 PRESSAVG: 8475000 8.19958 28.9355 -24.0789 28.9356 22.8559 6.39483 -24.0789 6.39481 -35.3945 GPRESSAVG: 8475000 8.26838 28.8488 -23.9499 28.6664 22.6561 6.5847 -23.9585 6.50387 -34.9743 TIMING: 8475000 CPU: 22285, 0.00258574/step Wall: 22285, 0.00258574/step, 1.09535 hours remaining, 208.523438 MB of memory in use. ENERGY: 8475000 609.2223 1840.1874 1717.5739 99.7501 -212530.8397 18254.7056 0.0000 0.0000 34448.4010 -155560.9994 298.7544 -190009.4004 -155465.1147 299.0461 -97.0198 -66.2996 561987.0034 -1.4463 -1.3499 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8475000 PRESSURE: 8476000 134.692 23.0755 -66.2743 23.0744 219.944 34.0694 -66.2744 34.0686 -55.5054 GPRESSURE: 8476000 160.654 10.6337 -33.9905 68.1706 241.78 43.8675 -76.1524 -3.51934 7.83478 PRESSAVG: 8476000 12.0477 -0.364809 -19.131 -0.364804 -2.95553 -9.14554 -19.131 -9.14553 0.433885 GPRESSAVG: 8476000 12.2415 -0.171556 -18.8591 -0.603877 -2.70927 -9.21093 -19.7285 -9.11797 0.176309 TIMING: 8476000 CPU: 22287.6, 0.00256907/step Wall: 22287.6, 0.00256907/step, 1.08757 hours remaining, 208.523438 MB of memory in use. ENERGY: 8476000 587.9807 1801.9914 1726.9463 102.9472 -212314.1010 18292.1826 0.0000 0.0000 34373.6813 -155428.3714 298.1064 -189802.0527 -155334.9303 299.1606 99.7100 136.7565 561803.2713 3.1753 3.2362 LDB: ============= START OF LOAD BALANCING ============== 22291.5 LDB: ============== END OF LOAD BALANCING =============== 22291.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22291.5 LDB: ============= START OF LOAD BALANCING ============== 22291.7 LDB: Largest compute 5839 load 0.022614 is 18.9% of average load 0.119747 LDB: Average compute 0.001330 is 1.1% of average load 0.119747 LDB: TIME 22291.7 LOAD: AVG 0.119747 MAX 0.163622 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.285 MB LDB: TIME 22291.7 LOAD: AVG 0.119747 MAX 0.163622 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.285 MB LDB: TIME 22291.7 LOAD: AVG 0.119747 MAX 0.163622 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.285 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22291.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22291.7 PRESSURE: 8477000 100.726 67.6568 87.4046 67.6571 -108.765 -7.2817 87.4054 -7.28126 -293.996 GPRESSURE: 8477000 159.208 11.9158 92.9452 82.4846 -68.9528 8.7388 30.3518 -59.551 -288.552 PRESSAVG: 8477000 -2.01874 -5.74788 -9.22517 -5.74782 2.62538 -10.5403 -9.22516 -10.5402 6.06894 GPRESSAVG: 8477000 -2.10322 -5.80503 -9.5798 -5.39926 2.93682 -10.7246 -8.76812 -10.5565 6.03107 TIMING: 8477000 CPU: 22290.1, 0.00257868/step Wall: 22290.1, 0.00257868/step, 1.09093 hours remaining, 208.546875 MB of memory in use. ENERGY: 8477000 620.2297 1754.1352 1714.5993 101.2548 -212097.2036 18198.1824 0.0000 0.0000 34405.1407 -155303.6616 298.3792 -189708.8023 -155205.1920 299.7516 -100.6785 -66.0989 563949.9256 2.2252 2.2882 PRESSURE: 8478000 533.949 106.082 -147.377 106.081 40.1816 151.872 -147.376 151.873 -147.983 GPRESSURE: 8478000 518.263 166.756 -34.9874 130.6 105.909 181.428 -133.623 93.4522 -96.1462 PRESSAVG: 8478000 2.83857 58.4875 25.6458 58.4875 33.1488 38.776 25.6458 38.7761 -16.4955 GPRESSAVG: 8478000 2.77406 58.254 25.4643 58.6987 33.3123 38.7389 25.5787 38.3996 -16.475 TIMING: 8478000 CPU: 22292.7, 0.00258015/step Wall: 22292.7, 0.00258015/step, 1.09083 hours remaining, 208.750000 MB of memory in use. ENERGY: 8478000 559.5099 1852.0161 1706.9828 97.6596 -212277.3485 18270.6016 0.0000 0.0000 34421.4632 -155369.1154 298.5208 -189790.5785 -155277.9206 299.2458 142.0493 176.0088 560887.6377 6.4973 6.5371 PRESSURE: 8479000 15.3362 37.3402 -61.299 37.3404 -268.137 -98.9753 -61.2979 -98.9736 99.8567 GPRESSURE: 8479000 45.2042 -0.0277312 -17.0629 9.53071 -215.604 -125.607 1.77649 -3.71815 109.448 PRESSAVG: 8479000 10.793 0.0899923 -13.5016 0.0900123 -40.6584 -3.58745 -13.5015 -3.58746 31.7733 GPRESSAVG: 8479000 10.7953 0.258077 -13.1874 0.501155 -40.787 -3.58987 -13.4739 -3.27243 32.0135 TIMING: 8479000 CPU: 22295.3, 0.00257492/step Wall: 22295.3, 0.00257492/step, 1.08791 hours remaining, 208.750000 MB of memory in use. ENERGY: 8479000 626.7323 1796.2394 1695.9475 98.1400 -212279.8742 18235.1987 0.0000 0.0000 34605.5291 -155222.0873 300.1171 -189827.6164 -155129.9045 299.2711 -50.9813 -20.3173 562854.9930 0.6360 0.6740 PRESSURE: 8480000 -96.7053 -11.1296 -16.2287 -11.1297 -65.1155 31.7609 -16.2286 31.7622 174.67 GPRESSURE: 8480000 -21.6044 -6.45 -35.3367 15.6177 -66.1969 -11.1233 34.4519 26.9738 193.058 PRESSAVG: 8480000 29.8294 4.81216 -9.61632 4.81213 -45.7569 9.77384 -9.61631 9.7738 20.5401 GPRESSAVG: 8480000 30.0988 5.09864 -9.81411 4.51971 -45.8319 9.19972 -10.0689 9.83874 20.0942 TIMING: 8480000 CPU: 22297.9, 0.00258162/step Wall: 22297.9, 0.00258162/step, 1.09002 hours remaining, 208.750000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8480000 603.3324 1823.0173 1729.3138 110.4870 -212250.3533 18249.5397 0.0000 0.0000 34549.5023 -155185.1606 299.6312 -189734.6629 -155086.1881 299.8024 4.2831 35.0857 561949.1868 1.5375 1.4537 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8480000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8480000 WRITING COORDINATES TO RESTART FILE AT STEP 8480000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8480000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 22301.9 LDB: ============== END OF LOAD BALANCING =============== 22301.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22301.9 LDB: ============= START OF LOAD BALANCING ============== 22302.1 LDB: Largest compute 5838 load 0.021771 is 18.2% of average load 0.119750 LDB: Average compute 0.001331 is 1.1% of average load 0.119750 LDB: TIME 22302.1 LOAD: AVG 0.11975 MAX 0.166606 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.047 MB LDB: TIME 22302.2 LOAD: AVG 0.11975 MAX 0.166606 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.145 MB LDB: TIME 22302.2 LOAD: AVG 0.11975 MAX 0.166606 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.145 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22302.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22302.2 PRESSURE: 8481000 -229.074 124.674 105.291 124.675 28.2466 136.006 105.291 136.005 -8.85265 GPRESSURE: 8481000 -111.407 166.21 94.3504 93.3637 42.719 174.971 145.14 179.061 -33.7802 PRESSAVG: 8481000 9.76735 10.0081 -40.382 10.0081 -9.85539 11.2644 -40.3821 11.2644 -11.733 GPRESSAVG: 8481000 9.49168 10.0158 -40.4175 9.67809 -9.76562 11.5847 -40.0229 11.0535 -11.8157 TIMING: 8481000 CPU: 22300.5, 0.00267828/step Wall: 22300.5, 0.00267828/step, 1.13009 hours remaining, 207.558594 MB of memory in use. ENERGY: 8481000 616.0828 1818.5318 1706.4786 110.9866 -211891.7291 18165.1740 0.0000 0.0000 34338.5951 -155135.8802 297.8021 -189474.4753 -155046.2471 299.5686 -69.8933 -34.1559 561852.2349 -3.9404 -4.0299 PRESSURE: 8482000 -172.307 -129.695 72.8263 -129.696 -189.875 1.9321 72.8266 1.93275 -142.516 GPRESSURE: 8482000 -123.351 -73.0591 79.3631 -181.905 -174.454 -22.0655 41.4491 2.91894 -119.277 PRESSAVG: 8482000 9.93848 22.3366 -13.9117 22.3366 -20.7978 -21.9868 -13.9118 -21.9868 30.2638 GPRESSAVG: 8482000 10.0731 22.4728 -13.9748 22.4957 -20.7481 -21.6889 -13.8573 -21.9972 30.3733 TIMING: 8482000 CPU: 22303.1, 0.0025796/step Wall: 22303.1, 0.0025796/step, 1.08773 hours remaining, 207.761719 MB of memory in use. ENERGY: 8482000 600.4059 1855.8596 1721.6965 106.5655 -212151.0181 18032.6292 0.0000 0.0000 34388.6516 -155445.2098 298.2362 -189833.8614 -155353.5908 299.7167 -168.2325 -139.0275 561598.7500 6.4681 6.5661 PRESSURE: 8483000 -104.571 157.374 53.8037 157.376 217.554 97.2517 53.8038 97.2513 -29.3498 GPRESSURE: 8483000 -134.462 123.97 119.987 167.616 255.663 187.51 27.7354 84.5975 63.4013 PRESSAVG: 8483000 19.5425 8.54238 -3.31246 8.54239 -26.8732 1.96744 -3.31249 1.96744 17.2404 GPRESSAVG: 8483000 19.457 8.3834 -2.82811 8.5808 -27.0685 1.47193 -3.7921 1.9163 17.304 TIMING: 8483000 CPU: 22305.7, 0.00257525/step Wall: 22305.7, 0.00257525/step, 1.08518 hours remaining, 207.886719 MB of memory in use. ENERGY: 8483000 594.1519 1750.2451 1712.5939 96.5328 -212450.3636 18366.5365 0.0000 0.0000 34471.5595 -155458.7439 298.9552 -189930.3034 -155367.8290 299.2788 27.8778 61.5343 562800.0678 3.3032 3.2309 PRESSURE: 8484000 -413.63 162.248 -76.4533 162.247 -334.046 101.768 -76.4525 101.77 -27.4459 GPRESSURE: 8484000 -431.533 118.964 -120.437 116.195 -285.999 120.972 90.5724 123.888 26.3805 PRESSAVG: 8484000 4.49918 15.5511 -5.69802 15.5511 -15.1962 21.7153 -5.69803 21.7153 25.4208 GPRESSAVG: 8484000 4.54367 15.5407 -6.14474 15.5391 -15.2152 21.9311 -5.05857 21.8966 25.4426 TIMING: 8484000 CPU: 22308.3, 0.00257512/step Wall: 22308.3, 0.00257512/step, 1.08441 hours remaining, 207.886719 MB of memory in use. ENERGY: 8484000 615.4756 1740.9394 1718.3363 96.7483 -211940.8252 17916.6274 0.0000 0.0000 34245.9843 -155606.7139 296.9989 -189852.6982 -155509.0432 298.5204 -258.3739 -230.3838 561997.6400 4.9079 4.9237 LDB: ============= START OF LOAD BALANCING ============== 22312.2 LDB: ============== END OF LOAD BALANCING =============== 22312.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22312.2 LDB: ============= START OF LOAD BALANCING ============== 22312.5 LDB: Largest compute 5838 load 0.023079 is 19.3% of average load 0.119664 LDB: Average compute 0.001329 is 1.1% of average load 0.119664 LDB: TIME 22312.5 LOAD: AVG 0.119664 MAX 0.164458 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.555 MB LDB: TIME 22312.5 LOAD: AVG 0.119664 MAX 0.164458 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.629 MB LDB: TIME 22312.5 LOAD: AVG 0.119664 MAX 0.164458 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.629 MB LDB: ============== END OF LOAD BALANCING =============== 22312.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22312.5 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8485000 WRITING COORDINATES TO RESTART FILE AT STEP 8485000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8485000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8485000 -148.555 7.45526 -135.777 7.45537 7.51998 -107.689 -135.776 -107.688 93.6803 GPRESSURE: 8485000 -140.922 -18.5183 -176.342 67.0399 72.7548 -103.109 -162.703 -135.369 120.648 PRESSAVG: 8485000 7.80161 -12.0877 -24.7385 -12.0878 -22.2432 3.2555 -24.7385 3.25548 29.7001 GPRESSAVG: 8485000 7.74342 -12.0796 -24.1155 -12.5434 -22.0507 3.65695 -25.5201 2.80128 29.7193 TIMING: 8485000 CPU: 22310.9, 0.00263093/step Wall: 22310.9, 0.00263093/step, 1.10718 hours remaining, 208.328125 MB of memory in use. ENERGY: 8485000 636.4140 1839.9280 1728.0114 111.1844 -212555.2721 18311.0924 0.0000 0.0000 34280.3050 -155648.3370 297.2966 -189928.6420 -155561.4146 297.9791 -15.7850 17.4934 560351.3215 5.0862 5.1374 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8485000 PRESSURE: 8486000 -95.5707 34.5459 92.3234 34.5457 -222.37 -187.112 92.3257 -187.114 -176.328 GPRESSURE: 8486000 -89.5819 -1.07997 185.212 28.4847 -170.923 -202.85 79.1533 -119.822 -131.958 PRESSAVG: 8486000 16.0486 -7.50335 -2.06892 -7.50334 -17.714 -3.34051 -2.06892 -3.34056 -3.37551 GPRESSAVG: 8486000 15.9621 -7.27092 -1.89131 -7.48957 -17.7776 -3.45981 -1.82328 -3.32085 -3.42435 TIMING: 8486000 CPU: 22313.5, 0.00257597/step Wall: 22313.5, 0.00257597/step, 1.08334 hours remaining, 208.531250 MB of memory in use. ENERGY: 8486000 579.6210 1851.8909 1695.5460 92.6168 -212651.0707 18118.2994 0.0000 0.0000 34727.3680 -155585.7286 301.1737 -190313.0966 -155495.9280 298.9359 -164.7560 -130.8212 560148.9765 -1.6803 -1.7466 PRESSURE: 8487000 -299.292 203.516 -8.21141 203.517 -67.2162 -247.452 -8.21201 -247.452 -200.171 GPRESSURE: 8487000 -217.7 211.445 67.3059 178.219 -109.636 -238.2 -23.5964 -209.279 -134.659 PRESSAVG: 8487000 2.71925 5.20891 -7.48387 5.20885 -5.4384 -11.3858 -7.48389 -11.3858 9.07554 GPRESSAVG: 8487000 2.70452 4.69951 -8.21318 5.78471 -5.58724 -11.9172 -7.39784 -11.0408 9.24696 TIMING: 8487000 CPU: 22316.1, 0.00256812/step Wall: 22316.1, 0.00256812/step, 1.07933 hours remaining, 208.531250 MB of memory in use. ENERGY: 8487000 630.3438 1807.8044 1697.7043 112.8346 -212101.1920 17947.1880 0.0000 0.0000 34384.2577 -155521.0592 298.1981 -189905.3169 -155425.0867 299.0727 -188.8931 -153.9984 562531.2300 2.1188 2.1214 PRESSURE: 8488000 52.8025 104.019 80.6939 104.019 98.5646 94.1821 80.6931 94.1808 138.114 GPRESSURE: 8488000 47.5996 84.6936 174.461 171.794 142.033 53.4392 53.526 80.1736 203.757 PRESSAVG: 8488000 36.5875 -6.91578 21.2191 -6.91574 -38.6807 -17.729 21.2191 -17.729 9.14262 GPRESSAVG: 8488000 36.527 -6.41464 21.1155 -7.26121 -38.5526 -16.8895 21.1912 -18.0359 8.76575 TIMING: 8488000 CPU: 22318.6, 0.00257899/step Wall: 22318.6, 0.00257899/step, 1.08318 hours remaining, 208.531250 MB of memory in use. ENERGY: 8488000 612.7476 1835.8635 1751.9778 97.2038 -212463.4313 18440.7016 0.0000 0.0000 34519.7138 -155205.2234 299.3729 -189724.9372 -155115.4244 299.3108 96.4939 131.1301 559794.0323 2.3498 2.2467 LDB: ============= START OF LOAD BALANCING ============== 22322.6 LDB: ============== END OF LOAD BALANCING =============== 22322.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22322.6 LDB: ============= START OF LOAD BALANCING ============== 22322.8 LDB: Largest compute 5796 load 0.022891 is 19.1% of average load 0.119685 LDB: Average compute 0.001332 is 1.1% of average load 0.119685 LDB: TIME 22322.8 LOAD: AVG 0.119685 MAX 0.167431 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.047 MB LDB: TIME 22322.8 LOAD: AVG 0.119685 MAX 0.167431 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.188 MB LDB: TIME 22322.8 LOAD: AVG 0.119685 MAX 0.167431 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.188 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22322.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 22322.8 Info: useSync: 0 useProxySync: 0 PRESSURE: 8489000 -68.3915 -10.6893 -84.485 -10.6887 195.949 22.7358 -84.4848 22.7367 23.3643 GPRESSURE: 8489000 -36.1579 -68.5839 -125.058 76.1577 185.691 -51.3379 -44.212 146.032 90.4131 PRESSAVG: 8489000 4.77377 -12.9039 -0.0427381 -12.9039 8.40561 -27.3069 -0.0426967 -27.3069 29.0073 GPRESSAVG: 8489000 4.85206 -12.8187 0.0360227 -12.9007 8.42728 -27.4216 -0.0117751 -27.3654 28.9759 TIMING: 8489000 CPU: 22321.2, 0.00259921/step Wall: 22321.2, 0.00259921/step, 1.09095 hours remaining, 207.875000 MB of memory in use. ENERGY: 8489000 591.2858 1799.4567 1705.5553 115.3187 -211943.2288 18307.1838 0.0000 0.0000 34509.2451 -154915.1834 299.2821 -189424.4285 -154826.9501 299.8428 50.3073 79.9820 563731.8942 14.0622 14.0851 PRESSURE: 8490000 -67.2485 -78.7047 28.2252 -78.7048 170.519 190.644 28.2251 190.646 366.615 GPRESSURE: 8490000 1.21181 -96.1043 11.5513 -41.907 175.121 163.61 49.1264 238.312 373.175 PRESSAVG: 8490000 -3.15029 -14.6452 -0.982633 -14.6451 25.1756 1.40326 -0.982634 1.40321 -24.9165 GPRESSAVG: 8490000 -3.162 -14.7619 -0.945443 -14.4434 24.9354 1.00809 -1.39183 1.42916 -24.8738 TIMING: 8490000 CPU: 22323.8, 0.0025855/step Wall: 22323.8, 0.0025855/step, 1.08447 hours remaining, 208.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8490000 591.6085 1809.4229 1696.4203 107.3140 -212237.5394 18473.6725 0.0000 0.0000 34576.3852 -154982.7161 299.8643 -189559.1013 -154882.5378 300.7804 156.6287 183.1695 560909.2383 -0.9637 -1.0334 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8490000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8490000 WRITING COORDINATES TO RESTART FILE AT STEP 8490000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8490000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8491000 165.55 -25.1798 26.1159 -25.1806 247.767 -42.0412 26.117 -42.0418 -138.909 GPRESSURE: 8491000 188.193 -72.2406 35.2741 7.03017 286.926 -64.9714 -23.2686 15.2013 -104.173 PRESSAVG: 8491000 1.8473 17.1857 13.1897 17.1857 -7.38973 54.1078 13.1897 54.1079 9.60821 GPRESSAVG: 8491000 1.87321 17.3088 13.196 17.092 -7.27854 54.2244 13.2952 54.6857 9.75829 TIMING: 8491000 CPU: 22326.4, 0.00260413/step Wall: 22326.4, 0.00260413/step, 1.09156 hours remaining, 208.222656 MB of memory in use. ENERGY: 8491000 589.3169 1806.4991 1701.8457 99.5066 -212232.5677 18347.7744 0.0000 0.0000 34583.9407 -155103.6843 299.9299 -189687.6249 -155010.3074 300.4780 91.4693 123.6488 561261.9317 1.3553 1.4510 PRESSURE: 8492000 -7.31853 235.384 88.9611 235.384 121.742 127.723 88.9628 127.725 -135.319 GPRESSURE: 8492000 7.84559 227.685 74.6055 185.46 158.642 122.54 95.3303 43.1694 -89.2137 PRESSAVG: 8492000 -16.085 -21.1677 18.3629 -21.1677 41.1547 3.86211 18.3629 3.86214 -21.9131 GPRESSAVG: 8492000 -16.0292 -20.9991 18.2168 -21.4433 40.7983 4.32253 18.6294 3.41851 -21.8927 TIMING: 8492000 CPU: 22329, 0.00259522/step Wall: 22329, 0.00259522/step, 1.08711 hours remaining, 208.222656 MB of memory in use. ENERGY: 8492000 606.5709 1788.9495 1699.4033 106.8263 -212243.4992 18303.3245 0.0000 0.0000 34538.2954 -155200.1294 299.5340 -189738.4248 -155105.1593 300.0722 -6.9652 25.7581 563239.3371 1.0522 0.9588 LDB: ============= START OF LOAD BALANCING ============== 22333 LDB: ============== END OF LOAD BALANCING =============== 22333 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22333 LDB: ============= START OF LOAD BALANCING ============== 22333.2 LDB: Largest compute 5838 load 0.022783 is 19.0% of average load 0.119705 LDB: Average compute 0.001331 is 1.1% of average load 0.119705 LDB: TIME 22333.2 LOAD: AVG 0.119705 MAX 0.16915 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.445 MB LDB: TIME 22333.2 LOAD: AVG 0.119705 MAX 0.16915 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.648 MB LDB: TIME 22333.2 LOAD: AVG 0.119705 MAX 0.16915 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.648 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22333.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22333.2 PRESSURE: 8493000 -124.329 51.9003 73.8255 51.8998 36.7064 0.0827761 73.826 0.081712 205.302 GPRESSURE: 8493000 -36.9437 30.8111 74.3949 114.152 42.5144 5.61719 147.454 -2.45796 201.545 PRESSAVG: 8493000 -8.42326 -1.60276 6.76181 -1.60277 2.94656 -2.40849 6.76184 -2.40847 1.9312 GPRESSAVG: 8493000 -8.39124 -2.55915 6.34638 -1.07627 3.12055 -2.48898 6.51369 -2.21595 1.75534 TIMING: 8493000 CPU: 22331.6, 0.00261659/step Wall: 22331.6, 0.00261659/step, 1.09534 hours remaining, 209.097656 MB of memory in use. ENERGY: 8493000 616.8892 1761.5849 1687.7279 103.3073 -212377.6738 18475.1924 0.0000 0.0000 34655.1223 -155077.8498 300.5472 -189732.9721 -154984.3435 299.5120 39.2264 69.0387 562562.4645 -1.1818 -1.1718 PRESSURE: 8494000 168.882 -210.758 -26.3921 -210.758 -301.551 18.1094 -26.3919 18.1101 -207.975 GPRESSURE: 8494000 120.234 -137.54 -87.8757 -166.217 -218.56 -3.03561 -45.9046 73.0955 -149.289 PRESSAVG: 8494000 18.8257 -2.27772 -20.422 -2.27775 -0.489451 -0.25335 -20.422 -0.253306 -11.9815 GPRESSAVG: 8494000 18.5028 -1.7523 -19.9222 -2.5918 -0.261587 -0.694103 -20.5251 -0.0610536 -12.0375 TIMING: 8494000 CPU: 22334.2, 0.00258685/step Wall: 22334.2, 0.00258685/step, 1.08217 hours remaining, 209.097656 MB of memory in use. ENERGY: 8494000 599.7086 1780.1125 1701.2259 105.2586 -211569.4436 17956.9100 0.0000 0.0000 34483.2726 -154942.9556 299.0568 -189426.2282 -154849.3136 300.2672 -113.5477 -82.5381 563426.6513 2.1183 2.0679 PRESSURE: 8495000 -175.686 -85.5112 -63.4574 -85.5108 99.7947 -18.6147 -63.4572 -18.6129 -264.282 GPRESSURE: 8495000 -151.727 -85.6818 -126.286 -177.881 89.7085 -42.3013 -6.64054 -11.5432 -191.823 PRESSAVG: 8495000 -14.5636 -4.16446 -26.0844 -4.16443 13.6378 -6.97792 -26.0844 -6.97791 3.52736 GPRESSAVG: 8495000 -14.568 -4.18829 -26.2934 -4.427 13.4354 -6.99494 -25.763 -7.02064 3.58013 TIMING: 8495000 CPU: 22336.8, 0.00258366/step Wall: 22336.8, 0.00258366/step, 1.08011 hours remaining, 209.097656 MB of memory in use. ENERGY: 8495000 571.8043 1741.9105 1700.4913 112.3626 -211903.5502 17980.0873 0.0000 0.0000 34673.6471 -155123.2471 300.7078 -189796.8942 -155022.6439 299.9564 -113.3913 -84.6136 562193.1072 0.8672 0.8158 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8495000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8495000 WRITING COORDINATES TO RESTART FILE AT STEP 8495000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8495000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8496000 125.826 56.3787 -9.00207 56.3789 -0.853383 15.0672 -9.00178 15.0659 58.6489 GPRESSURE: 8496000 142.235 -7.09878 -72.0323 97.2073 28.6386 -73.5509 -6.37203 -4.29825 114.12 PRESSAVG: 8496000 13.0377 0.304296 -0.114601 0.304329 16.9785 5.00753 -0.114597 5.00752 -26.5469 GPRESSAVG: 8496000 12.7993 0.538807 -0.063793 0.450809 17.0895 5.23467 0.122169 5.16334 -26.6303 TIMING: 8496000 CPU: 22339.8, 0.00303236/step Wall: 22339.8, 0.00303236/step, 1.26685 hours remaining, 209.132812 MB of memory in use. ENERGY: 8496000 612.3979 1813.5288 1742.5052 105.5552 -212382.5602 18403.1260 0.0000 0.0000 34648.5833 -155056.8638 300.4905 -189705.4471 -154956.3443 299.6599 61.2072 94.9977 561737.4043 1.1565 1.0862 LDB: ============= START OF LOAD BALANCING ============== 22343.8 LDB: ============== END OF LOAD BALANCING =============== 22343.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22343.8 LDB: ============= START OF LOAD BALANCING ============== 22344 LDB: Largest compute 5796 load 0.023974 is 20.0% of average load 0.119775 LDB: Average compute 0.001330 is 1.1% of average load 0.119775 LDB: TIME 22344 LOAD: AVG 0.119775 MAX 0.170171 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.012 MB LDB: TIME 22344 LOAD: AVG 0.119775 MAX 0.170171 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.012 MB LDB: TIME 22344 LOAD: AVG 0.119775 MAX 0.170171 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.012 MB LDB: ============== END OF LOAD BALANCING =============== 22344 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22344 PRESSURE: 8497000 -216.611 -3.18796 -30.7789 -3.1891 -63.9131 133.548 -30.778 133.546 83.0651 GPRESSURE: 8497000 -159.937 -39.0127 -36.1898 -6.57168 -58.4615 142.809 -52.5598 171.937 117.244 PRESSAVG: 8497000 -7.86449 16.0136 35.0167 16.0136 23.093 17.7747 35.0167 17.7748 0.0262494 GPRESSAVG: 8497000 -7.89777 15.8181 35.3325 15.5375 23.0337 17.9832 34.6172 17.3033 -0.0487767 TIMING: 8497000 CPU: 22342.4, 0.00260798/step Wall: 22342.4, 0.00260798/step, 1.08883 hours remaining, 209.085938 MB of memory in use. ENERGY: 8497000 575.8341 1812.4203 1732.1476 110.0882 -212269.2872 18165.8685 0.0000 0.0000 34369.1115 -155503.8169 298.0668 -189872.9284 -155414.8702 299.5678 -65.8195 -33.7183 562753.7750 5.0849 5.0290 PRESSURE: 8498000 54.1747 219.38 -118.396 219.38 19.1793 38.9253 -118.396 38.9247 -125.119 GPRESSURE: 8498000 77.855 137.957 -119.944 184.299 82.471 -38.5878 -117.337 99.4647 -123.588 PRESSAVG: 8498000 -31.4815 6.40656 3.91574 6.40658 12.2243 19.0016 3.91573 19.0015 22.5655 GPRESSAVG: 8498000 -31.5611 6.1458 3.50688 7.10157 12.1659 18.495 3.78513 19.3249 22.5335 TIMING: 8498000 CPU: 22345, 0.0026041/step Wall: 22345, 0.0026041/step, 1.08649 hours remaining, 209.359375 MB of memory in use. ENERGY: 8498000 633.1145 1816.2470 1699.3127 94.2393 -212490.4625 18318.1495 0.0000 0.0000 34444.1753 -155485.2241 298.7178 -189929.3994 -155389.5894 299.0889 -17.2548 12.2459 560314.6840 1.1028 1.0461 PRESSURE: 8499000 -18.5927 -87.3489 -9.86859 -87.3495 -156.597 -227.819 -9.86838 -227.818 -242.247 GPRESSURE: 8499000 -31.7465 -69.6492 -2.80135 -81.5552 -107.05 -190.379 0.697063 -201.643 -175.266 PRESSAVG: 8499000 31.6587 -39.1599 26.4283 -39.1599 10.5431 -0.895931 26.4283 -0.89586 -30.272 GPRESSAVG: 8499000 31.6347 -38.8129 26.4613 -39.6301 10.8027 -0.872499 26.7708 -0.990898 -30.4006 TIMING: 8499000 CPU: 22347.6, 0.00258886/step Wall: 22347.6, 0.00258886/step, 1.07941 hours remaining, 209.359375 MB of memory in use. ENERGY: 8499000 633.6084 1806.6236 1722.9239 101.9289 -212467.0790 18110.8631 0.0000 0.0000 34562.9058 -155528.2253 299.7474 -190091.1310 -155438.6369 299.1393 -139.1456 -104.6876 561953.0208 3.9766 4.0123 PRESSURE: 8500000 -58.1817 -20.41 88.9461 -20.4099 -41.2012 -7.07556 88.9444 -7.07668 57.9784 GPRESSURE: 8500000 13.0993 13.3575 33.0437 -80.1025 -27.0625 -16.7841 168.577 -7.17713 66.9981 PRESSAVG: 8500000 -18.7506 -11.3777 18.997 -11.3777 -4.25731 -30.0841 18.9969 -30.084 32.0341 GPRESSAVG: 8500000 -18.7537 -11.6309 18.6859 -10.7745 -4.33768 -29.8953 19.4755 -30.3846 32.1097 TIMING: 8500000 CPU: 22350.2, 0.00258081/step Wall: 22350.2, 0.00258081/step, 1.07534 hours remaining, 209.359375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8500000 628.0035 1850.5858 1706.2951 105.5145 -212829.5007 18374.7070 0.0000 0.0000 34453.0566 -155711.3383 298.7948 -190164.3949 -155609.4110 298.9752 -13.8015 17.6783 560814.2370 3.0087 3.0061 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8500000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8500000 WRITING COORDINATES TO RESTART FILE AT STEP 8500000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8500000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 22354.2 LDB: ============== END OF LOAD BALANCING =============== 22354.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22354.2 LDB: ============= START OF LOAD BALANCING ============== 22354.4 LDB: Largest compute 5796 load 0.022781 is 19.0% of average load 0.119801 LDB: Average compute 0.001328 is 1.1% of average load 0.119801 LDB: TIME 22354.4 LOAD: AVG 0.119801 MAX 0.167179 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.398 MB LDB: TIME 22354.4 LOAD: AVG 0.119801 MAX 0.167179 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.398 MB LDB: TIME 22354.4 LOAD: AVG 0.119801 MAX 0.167179 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.398 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22354.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22354.4 PRESSURE: 8501000 292.557 -86.6792 -4.77587 -86.6784 233.965 -130.056 -4.77501 -130.057 -183.07 GPRESSURE: 8501000 254.231 11.5996 -11.0717 -135.925 278.651 -120.989 6.10607 -25.7605 -110.712 PRESSAVG: 8501000 -23.0153 6.77469 -11.431 6.77471 33.8424 17.8781 -11.431 17.8782 1.40406 GPRESSAVG: 8501000 -23.1904 7.05913 -11.2063 6.4884 33.9477 18.3064 -12.1603 18.2283 1.29109 TIMING: 8501000 CPU: 22352.8, 0.00261689/step Wall: 22352.8, 0.00261689/step, 1.08964 hours remaining, 209.097656 MB of memory in use. ENERGY: 8501000 611.0103 1865.0367 1707.2731 115.2481 -212634.2274 18637.4615 0.0000 0.0000 34515.2250 -155182.9728 299.3339 -189698.1977 -155090.3933 299.0479 114.4840 140.7231 561748.2632 4.0771 4.0161 PRESSURE: 8502000 151.718 147.026 -33.7664 147.025 -80.2026 91.4071 -33.7656 91.4061 51.5976 GPRESSURE: 8502000 153.805 59.9877 -65.0126 184.358 -20.1202 165.26 73.9032 -27.9576 94.3397 PRESSAVG: 8502000 -12.6461 -3.23891 -16.8539 -3.23891 32.3495 -1.64917 -16.8539 -1.64918 -11.1028 GPRESSAVG: 8502000 -12.3621 -3.38807 -16.7043 -3.48947 32.2912 -1.59872 -16.5994 -1.64156 -11.2374 TIMING: 8502000 CPU: 22355.4, 0.00257357/step Wall: 22355.4, 0.00257357/step, 1.07089 hours remaining, 209.300781 MB of memory in use. ENERGY: 8502000 611.4330 1823.8225 1691.1076 104.3732 -212504.4617 18348.0283 0.0000 0.0000 34431.6720 -155494.0250 298.6093 -189925.6969 -155401.0380 298.6515 41.0376 76.0083 561736.8462 2.8668 2.8972 PRESSURE: 8503000 -152.511 82.1089 27.3452 82.1091 -83.6326 -59.8638 27.3444 -59.8656 29.0885 GPRESSURE: 8503000 -180.05 27.7574 -30.1479 115.88 22.2463 -80.4307 105.227 -38.0924 51.0316 PRESSAVG: 8503000 19.3022 -28.8426 -5.63708 -28.8425 -2.87515 -34.8592 -5.63708 -34.8593 -18.4771 GPRESSAVG: 8503000 19.3904 -28.7551 -5.37435 -28.3778 -2.68526 -34.8523 -5.93137 -34.9021 -18.6548 TIMING: 8503000 CPU: 22358, 0.00257772/step Wall: 22358, 0.00257772/step, 1.0719 hours remaining, 209.300781 MB of memory in use. ENERGY: 8503000 610.5369 1758.8709 1712.7653 107.8750 -212170.3958 18252.1895 0.0000 0.0000 34347.0198 -155381.1385 297.8752 -189728.1582 -155282.4137 298.7849 -69.0184 -35.5907 562901.1759 -0.6834 -0.6499 PRESSURE: 8504000 -303.909 -24.5743 82.4641 -24.5754 -209.318 -34.0639 82.4649 -34.0635 -58.5349 GPRESSURE: 8504000 -208.772 -21.465 93.5454 -86.4946 -175.542 -119.547 78.3514 5.38746 -86.8223 PRESSAVG: 8504000 -3.09429 25.625 8.17197 25.6249 -0.252196 -33.9365 8.17192 -33.9365 11.535 GPRESSAVG: 8504000 -3.22967 25.3878 7.83694 25.4719 -0.542944 -34.013 8.62657 -33.4179 11.8195 TIMING: 8504000 CPU: 22360.6, 0.002584/step Wall: 22360.6, 0.002584/step, 1.07379 hours remaining, 209.390625 MB of memory in use. ENERGY: 8504000 602.1722 1830.5692 1709.0881 101.9908 -211942.8461 18048.3829 0.0000 0.0000 34557.3156 -155093.3273 299.6990 -189650.6428 -154997.0553 299.5859 -190.5876 -157.0452 563037.2716 2.7295 2.6823 LDB: ============= START OF LOAD BALANCING ============== 22364.5 LDB: ============== END OF LOAD BALANCING =============== 22364.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22364.5 LDB: ============= START OF LOAD BALANCING ============== 22364.8 LDB: Largest compute 5796 load 0.024134 is 20.2% of average load 0.119738 LDB: Average compute 0.001333 is 1.1% of average load 0.119738 LDB: TIME 22364.8 LOAD: AVG 0.119738 MAX 0.164822 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.02 MB LDB: TIME 22364.8 LOAD: AVG 0.119738 MAX 0.164822 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.223 MB LDB: TIME 22364.8 LOAD: AVG 0.119738 MAX 0.164822 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.223 MB LDB: ============== END OF LOAD BALANCING =============== 22364.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22364.8 PRESSURE: 8505000 -93.8392 41.4616 -53.4829 41.462 160.717 24.8552 -53.483 24.8553 -3.95436 GPRESSURE: 8505000 -58.4059 23.9902 -0.695652 70.6766 163.764 32.3785 -1.49584 17.6072 67.0287 PRESSAVG: 8505000 -13.7651 17.0451 5.77828 17.0451 -2.85038 17.5616 5.77824 17.5616 16.8014 GPRESSAVG: 8505000 -14.0582 17.2853 6.2975 16.9634 -2.58772 17.5712 5.66333 16.8411 16.9186 TIMING: 8505000 CPU: 22363.2, 0.00259472/step Wall: 22363.2, 0.00259472/step, 1.07753 hours remaining, 207.593750 MB of memory in use. ENERGY: 8505000 605.6227 1769.4045 1686.2797 104.2692 -212395.0042 18272.0448 0.0000 0.0000 34607.5031 -155349.8801 300.1342 -189957.3832 -155257.7241 299.0752 20.9746 57.4624 562962.6417 0.0620 0.0909 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8505000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8505000 WRITING COORDINATES TO RESTART FILE AT STEP 8505000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8505000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8506000 27.1518 61.0835 99.3365 61.0836 -110.682 -96.4338 99.3367 -96.4328 -75.2669 GPRESSURE: 8506000 87.2235 79.4075 57.7731 59.379 -107.563 -140.589 116.413 9.1681 -34.9254 PRESSAVG: 8506000 11.349 27.465 13.6597 27.465 -10.1751 -0.723296 13.6597 -0.72331 -20.6973 GPRESSAVG: 8506000 11.813 27.2087 13.5807 27.5407 -10.3944 -1.09308 13.6751 -0.178569 -20.8953 TIMING: 8506000 CPU: 22365.8, 0.0026114/step Wall: 22365.8, 0.0026114/step, 1.08373 hours remaining, 208.125000 MB of memory in use. ENERGY: 8506000 619.8296 1827.2138 1707.9714 106.4701 -212307.1213 18325.1518 0.0000 0.0000 34423.2017 -155297.2828 298.5359 -189720.4845 -155208.4362 299.3938 -52.9324 -18.4216 562820.1770 -6.5078 -6.4922 PRESSURE: 8507000 -180.755 101.858 -44.4964 101.858 -145.562 13.2031 -44.4947 13.2028 -113.979 GPRESSURE: 8507000 -100.923 80.0515 14.7318 109.919 -178.348 -27.5122 -135.124 47.7193 -64.142 PRESSAVG: 8507000 33.829 19.8612 17.1252 19.8613 -33.6957 15.6877 17.1252 15.6878 5.23269 GPRESSAVG: 8507000 33.9013 19.8594 17.2762 19.765 -33.6465 15.6766 16.8216 15.386 5.02636 TIMING: 8507000 CPU: 22368.4, 0.00258295/step Wall: 22368.4, 0.00258295/step, 1.0712 hours remaining, 208.125000 MB of memory in use. ENERGY: 8507000 596.4246 1782.3089 1688.8443 115.0195 -212316.0542 18158.3356 0.0000 0.0000 34538.1364 -155436.9848 299.5326 -189975.1213 -155343.8939 298.8659 -146.7654 -114.4711 562316.8176 1.7887 1.7604 PRESSURE: 8508000 162.684 123.542 87.8112 123.541 89.4307 -125.131 87.811 -125.13 -63.5445 GPRESSURE: 8508000 181.837 42.4156 104.96 136.133 90.962 -109.66 12.0679 -110.744 26.8161 PRESSAVG: 8508000 -7.00091 -31.8868 0.825385 -31.8868 27.306 19.8092 0.825388 19.8092 -20.5775 GPRESSAVG: 8508000 -7.0915 -31.8082 0.602937 -32.1231 27.3305 19.888 1.16761 19.512 -20.1707 TIMING: 8508000 CPU: 22370.9, 0.00257299/step Wall: 22370.9, 0.00257299/step, 1.06636 hours remaining, 208.125000 MB of memory in use. ENERGY: 8508000 596.7533 1725.9467 1676.7686 104.1321 -212824.8408 18583.2975 0.0000 0.0000 34405.8345 -155732.1081 298.3852 -190137.9426 -155642.9063 298.9981 62.8567 99.8715 561310.7067 -0.0908 0.0227 LDB: ============= START OF LOAD BALANCING ============== 22374.9 LDB: ============== END OF LOAD BALANCING =============== 22374.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22374.9 LDB: ============= START OF LOAD BALANCING ============== 22375.1 LDB: Largest compute 5838 load 0.022707 is 19.0% of average load 0.119771 LDB: Average compute 0.001328 is 1.1% of average load 0.119771 LDB: TIME 22375.1 LOAD: AVG 0.119771 MAX 0.168151 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.105 MB LDB: TIME 22375.1 LOAD: AVG 0.119771 MAX 0.168151 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.312 MB LDB: TIME 22375.1 LOAD: AVG 0.119771 MAX 0.168151 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.312 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22375.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22375.1 PRESSURE: 8509000 -111.542 -46.7791 -52.3569 -46.7797 33.6987 -37.9491 -52.3569 -37.9496 -61.7913 GPRESSURE: 8509000 -81.9775 30.611 -26.5102 -70.9104 40.0516 -27.9027 -41.8979 -89.2677 -2.71929 PRESSAVG: 8509000 23.3589 0.510747 -9.44273 0.510739 -9.17242 -2.67657 -9.44275 -2.67662 -9.71224 GPRESSAVG: 8509000 23.2709 1.00726 -9.31777 0.775925 -9.29439 -2.63632 -9.59124 -2.43284 -9.81454 TIMING: 8509000 CPU: 22373.5, 0.00258414/step Wall: 22373.5, 0.00258414/step, 1.07027 hours remaining, 209.390625 MB of memory in use. ENERGY: 8509000 601.0026 1791.8921 1715.6760 116.2866 -212024.6645 18109.1422 0.0000 0.0000 34660.5184 -155030.1465 300.5940 -189690.6649 -154928.7116 299.2498 -46.5450 -14.8817 561647.5881 1.4914 1.3873 PRESSURE: 8510000 -309.487 223.858 94.0582 223.857 -10.7063 157.971 94.0587 157.972 -281.461 GPRESSURE: 8510000 -274.473 184.504 111.624 255.314 58.3975 190.406 47.2275 186.323 -285.218 PRESSAVG: 8510000 -13.7291 0.547591 -16.7701 0.547619 32.2055 5.21952 -16.7701 5.21959 -5.72279 GPRESSAVG: 8510000 -13.6565 0.81129 -16.9212 0.0402359 32.096 5.27437 -16.8523 5.32253 -5.75082 TIMING: 8510000 CPU: 22376.1, 0.00258239/step Wall: 22376.1, 0.00258239/step, 1.06882 hours remaining, 209.593750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8510000 613.6903 1791.9727 1670.5067 108.7435 -212527.3765 18251.5485 0.0000 0.0000 34424.1188 -155666.7960 298.5438 -190090.9148 -155565.3965 299.5962 -200.5514 -167.0980 563611.8638 4.2512 4.2296 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8510000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8510000 WRITING COORDINATES TO RESTART FILE AT STEP 8510000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8510000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8511000 -67.5123 -25.1748 21.1846 -25.1749 72.1323 -36.0182 21.1839 -36.0185 -114.346 GPRESSURE: 8511000 -2.00572 -42.9001 -6.21741 -45.7256 99.5896 -76.7061 147.792 -36.0619 -109.609 PRESSAVG: 8511000 20.6686 14.6403 -2.36581 14.6403 -31.5118 11.6921 -2.36582 11.6921 4.53234 GPRESSAVG: 8511000 20.2799 14.1825 -2.2138 15.1376 -31.3189 11.7336 -2.47302 11.3321 4.86332 TIMING: 8511000 CPU: 22378.8, 0.00267603/step Wall: 22378.8, 0.00267603/step, 1.10683 hours remaining, 209.593750 MB of memory in use. ENERGY: 8511000 631.8263 1812.3245 1704.1310 103.2486 -212675.3802 18056.4136 0.0000 0.0000 34492.9052 -155874.5311 299.1404 -190367.4362 -155781.2127 298.0519 -36.5754 -4.0085 558696.6702 -2.1036 -2.0586 PRESSURE: 8512000 15.367 174.562 94.8139 174.56 16.1536 -26.7213 94.8131 -26.7214 67.8042 GPRESSURE: 8512000 38.168 160.219 240.038 201.867 97.1198 14.769 72.1457 -46.1145 60.2915 PRESSAVG: 8512000 -7.11765 9.52375 37.1157 9.52379 11.1527 -18.905 37.1157 -18.905 4.54483 GPRESSAVG: 8512000 -6.90724 9.8461 37.1868 9.26315 11.473 -18.5464 37.1424 -18.8329 4.31222 TIMING: 8512000 CPU: 22381.3, 0.00256965/step Wall: 22381.3, 0.00256965/step, 1.06212 hours remaining, 209.593750 MB of memory in use. ENERGY: 8512000 576.8804 1806.8148 1727.2177 107.3314 -212892.3027 18371.9036 0.0000 0.0000 34615.8214 -155686.3334 300.2064 -190302.1547 -155584.7549 298.9020 33.1082 65.1931 561591.6476 2.8599 2.9593 LDB: ============= START OF LOAD BALANCING ============== 22385.3 LDB: ============== END OF LOAD BALANCING =============== 22385.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22385.3 LDB: ============= START OF LOAD BALANCING ============== 22385.5 LDB: Largest compute 5796 load 0.023830 is 19.9% of average load 0.119796 LDB: Average compute 0.001331 is 1.1% of average load 0.119796 LDB: TIME 22385.5 LOAD: AVG 0.119796 MAX 0.165746 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.91 MB LDB: TIME 22385.5 LOAD: AVG 0.119796 MAX 0.165746 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.91 MB LDB: TIME 22385.5 LOAD: AVG 0.119796 MAX 0.165746 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.91 MB LDB: ============== END OF LOAD BALANCING =============== 22385.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22385.5 PRESSURE: 8513000 -169.819 -79.9288 142.342 -79.9296 -18.405 -127.371 142.343 -127.372 -117.309 GPRESSURE: 8513000 -197.564 -82.9005 86.3482 -17.1366 57.4732 -197.719 181.178 -35.9741 -69.9494 PRESSAVG: 8513000 -24.7596 -18.6838 -26.2783 -18.6839 47.3795 -7.97487 -26.2783 -7.97482 -34.5685 GPRESSAVG: 8513000 -24.5987 -18.4151 -26.1576 -18.6719 47.147 -8.28639 -26.2485 -7.61129 -34.4945 TIMING: 8513000 CPU: 22383.9, 0.00260073/step Wall: 22383.9, 0.00260073/step, 1.07425 hours remaining, 208.839844 MB of memory in use. ENERGY: 8513000 629.3630 1788.6537 1724.4301 98.6849 -212395.4521 18264.1465 0.0000 0.0000 34267.8536 -155622.3203 297.1886 -189890.1739 -155523.4945 297.8641 -101.8441 -70.0134 561564.4993 -3.9828 -3.9821 PRESSURE: 8514000 122.528 38.2279 106.767 38.2279 -223.543 -64.4931 106.768 -64.4943 -282.338 GPRESSURE: 8514000 133.118 47.1935 102.243 38.3245 -165.476 -45.544 129.554 -67.2071 -252.992 PRESSAVG: 8514000 -7.97746 1.49326 28.608 1.49332 -18.1784 -24.4069 28.608 -24.407 9.25961 GPRESSAVG: 8514000 -8.0434 1.32355 28.5169 2.18304 -18.1669 -24.8719 28.5736 -24.0787 9.32782 TIMING: 8514000 CPU: 22386.5, 0.00258266/step Wall: 22386.5, 0.00258266/step, 1.06607 hours remaining, 209.042969 MB of memory in use. ENERGY: 8514000 607.6345 1838.5912 1699.4379 103.2645 -213075.1257 18257.9615 0.0000 0.0000 34387.5975 -156180.6386 298.2271 -190568.2361 -156086.5764 297.9114 -127.7847 -95.1165 559551.7702 -5.6321 -5.6275 PRESSURE: 8515000 -179.36 3.74633 -11.1922 3.74507 18.2427 -145.319 -11.1928 -145.318 117.385 GPRESSURE: 8515000 -128.211 -130.594 37.4124 -30.3007 32.3652 -146.905 -104.458 -49.9453 160.121 PRESSAVG: 8515000 1.30239 5.55364 24.7931 5.55359 -22.6127 -22.606 24.7931 -22.606 20.1977 GPRESSAVG: 8515000 1.33449 5.66174 24.5825 5.43315 -22.514 -22.333 24.9803 -22.4822 20.1419 TIMING: 8515000 CPU: 22389.1, 0.00258147/step Wall: 22389.1, 0.00258147/step, 1.06486 hours remaining, 209.042969 MB of memory in use. ENERGY: 8515000 586.5701 1745.2760 1701.0688 119.2961 -212914.7560 18435.2493 0.0000 0.0000 34447.3965 -155879.8993 298.7457 -190327.2959 -155783.0282 297.6673 -14.5775 21.4250 560613.4311 -0.3709 -0.3459 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8515000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8515000 WRITING COORDINATES TO RESTART FILE AT STEP 8515000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8515000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8516000 -121.579 38.63 3.13855 38.6306 -89.3191 -91.6448 3.13907 -91.6437 -66.6967 GPRESSURE: 8516000 -100.345 -88.857 18.7393 70.0044 -35.1856 -41.1715 -78.9519 -149.26 -54.814 PRESSAVG: 8516000 6.21517 -17.0621 31.567 -17.0621 35.656 -5.1011 31.5671 -5.10112 -22.0199 GPRESSAVG: 8516000 6.12765 -17.0167 31.6096 -17.1389 35.4889 -4.85582 31.1663 -5.29825 -21.9891 TIMING: 8516000 CPU: 22391.7, 0.00261341/step Wall: 22391.7, 0.00261341/step, 1.07731 hours remaining, 209.113281 MB of memory in use. ENERGY: 8516000 614.1745 1767.4698 1706.2587 106.9390 -212502.7167 18138.5528 0.0000 0.0000 34489.2996 -155680.0224 299.1091 -190169.3220 -155592.3945 298.2998 -92.5317 -63.4483 560236.8903 6.6171 6.5425 LDB: ============= START OF LOAD BALANCING ============== 22395.6 LDB: ============== END OF LOAD BALANCING =============== 22395.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22395.7 LDB: ============= START OF LOAD BALANCING ============== 22395.9 LDB: Largest compute 5796 load 0.024525 is 20.5% of average load 0.119727 LDB: Average compute 0.001330 is 1.1% of average load 0.119727 LDB: TIME 22395.9 LOAD: AVG 0.119727 MAX 0.167078 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.41 MB LDB: TIME 22395.9 LOAD: AVG 0.119727 MAX 0.167078 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.473 MB LDB: TIME 22395.9 LOAD: AVG 0.119727 MAX 0.167078 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.473 MB LDB: ============== END OF LOAD BALANCING =============== 22395.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22395.9 PRESSURE: 8517000 -111.766 47.281 51.9315 47.2812 -92.8161 -149.198 51.9309 -149.198 -314.138 GPRESSURE: 8517000 -106.208 79.3157 31.8539 23.4395 -80.8773 -128.62 -1.48918 -153.806 -245.298 PRESSAVG: 8517000 -1.94694 -21.5692 23.2481 -21.5692 14.9719 -49.3757 23.2481 -49.3757 -11.6826 GPRESSAVG: 8517000 -2.01951 -22.0218 23.1218 -21.6393 14.6605 -49.2707 23.3311 -49.055 -11.4654 TIMING: 8517000 CPU: 22394.3, 0.002593/step Wall: 22394.3, 0.002593/step, 1.06817 hours remaining, 208.125000 MB of memory in use. ENERGY: 8517000 584.8546 1747.0286 1730.2752 99.0324 -212307.2863 18069.4615 0.0000 0.0000 34161.2893 -155915.3447 296.2644 -190076.6340 -155826.2488 297.8183 -172.9068 -144.1275 561599.5622 0.4475 0.3919 PRESSURE: 8518000 -207.897 -31.0019 -44.8436 -31.0012 -167.048 -174.582 -44.8432 -174.582 130.956 GPRESSURE: 8518000 -191.82 -34.031 -80.3454 -82.1977 -71.3422 -190.419 -17.4392 -187.618 125.457 PRESSAVG: 8518000 -9.93904 7.77526 34.9045 7.77529 34.8492 -19.061 34.9045 -19.0611 -27.643 GPRESSAVG: 8518000 -10.0175 8.04229 34.7635 7.16726 35.3885 -19.0299 35.3525 -19.7282 -27.9679 TIMING: 8518000 CPU: 22396.9, 0.00259251/step Wall: 22396.9, 0.00259251/step, 1.06725 hours remaining, 208.125000 MB of memory in use. ENERGY: 8518000 601.2000 1733.8516 1708.4484 106.6560 -212284.9670 18269.7797 0.0000 0.0000 34309.8247 -155555.2066 297.5526 -189865.0313 -155460.1247 297.8754 -81.3299 -45.9016 560963.3245 -0.9109 -0.8656 PRESSURE: 8519000 92.6258 -118.046 -56.9984 -118.047 -155.129 -30.6491 -56.998 -30.6486 -113.159 GPRESSURE: 8519000 113.331 -73.9016 44.9066 -81.4901 -123.419 -136.665 -81.3128 30.4293 -67.1795 PRESSAVG: 8519000 -31.5588 -13.1213 8.62816 -13.1213 0.138972 -7.83655 8.62818 -7.83654 20.5628 GPRESSAVG: 8519000 -31.2122 -13.1486 8.89915 -12.7505 -0.459534 -7.89574 8.33063 -7.67776 20.6885 TIMING: 8519000 CPU: 22399.5, 0.00258026/step Wall: 22399.5, 0.00258026/step, 1.06149 hours remaining, 208.125000 MB of memory in use. ENERGY: 8519000 593.1690 1787.6580 1683.6899 97.5460 -212855.7626 18281.1664 0.0000 0.0000 34400.5570 -156011.9763 298.3395 -190412.5333 -155922.7727 298.5805 -58.5540 -25.7559 560520.5550 -3.6190 -3.6611 PRESSURE: 8520000 165.278 -0.238967 70.8742 -0.239969 59.5644 52.1096 70.8745 52.1086 58.4294 GPRESSURE: 8520000 194.443 8.3792 120.132 -43.1496 114.605 62.473 55.3161 128.498 67.6481 PRESSAVG: 8520000 -18.1019 -2.30779 -5.70252 -2.30778 -5.35525 -0.786933 -5.70256 -0.78695 14.2964 GPRESSAVG: 8520000 -18.1697 -2.55231 -5.80898 -2.39665 -5.19562 -0.932522 -5.58119 -0.703081 14.119 TIMING: 8520000 CPU: 22402.1, 0.00258695/step Wall: 22402.1, 0.00258695/step, 1.06353 hours remaining, 208.125000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8520000 590.0323 1787.3313 1709.2579 112.0494 -213044.6203 18574.3542 0.0000 0.0000 34605.0193 -155666.5758 300.1127 -190271.5951 -155568.5307 298.1997 94.4239 125.5653 561171.3387 -3.0536 -3.0821 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8520000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8520000 WRITING COORDINATES TO RESTART FILE AT STEP 8520000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8520000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 22406 LDB: ============== END OF LOAD BALANCING =============== 22406 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22406 LDB: ============= START OF LOAD BALANCING ============== 22406.3 LDB: Largest compute 5796 load 0.024100 is 20.1% of average load 0.119708 LDB: Average compute 0.001331 is 1.1% of average load 0.119708 LDB: TIME 22406.3 LOAD: AVG 0.119708 MAX 0.168986 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.125 MB LDB: TIME 22406.3 LOAD: AVG 0.119708 MAX 0.168986 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.242 MB LDB: TIME 22406.3 LOAD: AVG 0.119708 MAX 0.168986 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.242 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22406.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22406.3 PRESSURE: 8521000 -239.59 147.646 -127.574 147.645 -17.1735 -110.123 -127.575 -110.123 -40.544 GPRESSURE: 8521000 -177.641 176.663 -85.2903 110.273 22.0474 -84.1766 -105.103 -62.5864 -30.2503 PRESSAVG: 8521000 15.8201 11.9324 -0.979011 11.9325 -5.46281 -11.5381 -0.979004 -11.5381 0.745301 GPRESSAVG: 8521000 15.7786 12.028 -0.609796 12.1476 -5.42553 -11.1121 -1.12181 -12.0005 0.80154 TIMING: 8521000 CPU: 22404.7, 0.00261706/step Wall: 22404.7, 0.00261706/step, 1.07517 hours remaining, 209.113281 MB of memory in use. ENERGY: 8521000 602.2864 1780.8853 1705.1135 101.6016 -212370.5245 18202.2993 0.0000 0.0000 34261.2194 -155717.1189 297.1311 -189978.3383 -155626.4609 298.8943 -99.1025 -61.9481 562073.9672 3.7009 3.7182 PRESSURE: 8522000 6.27495 114.843 35.2692 114.843 -234.972 -93.4025 35.268 -93.4032 -216.036 GPRESSURE: 8522000 -5.89524 170.43 -39.0449 124.77 -186.659 5.74166 -11.4362 -100.72 -153.645 PRESSAVG: 8522000 26.8219 -1.18825 17.8539 -1.18824 12.6158 -18.9742 17.8539 -18.9741 -35.421 GPRESSAVG: 8522000 26.8717 -1.11506 17.2363 -1.36592 12.4725 -19.2344 17.7552 -18.478 -35.4551 TIMING: 8522000 CPU: 22407.3, 0.00258455/step Wall: 22407.3, 0.00258455/step, 1.0611 hours remaining, 209.113281 MB of memory in use. ENERGY: 8522000 596.1632 1759.0636 1720.6410 92.9353 -212582.1764 18264.2889 0.0000 0.0000 34441.1874 -155707.8970 298.6918 -190149.0845 -155604.4697 298.4390 -148.2443 -115.3999 562560.0603 1.3389 1.2964 PRESSURE: 8523000 223.003 -142.528 -110.682 -142.529 -80.3472 -79.3638 -110.681 -79.3626 -141.865 GPRESSURE: 8523000 200.626 -81.6438 -139.607 -196.656 19.2865 -51.8507 -111.928 -67.9002 -117.318 PRESSAVG: 8523000 27.3625 14.9624 -0.823241 14.9624 25.4725 -7.85915 -0.823212 -7.8591 -45.1727 GPRESSAVG: 8523000 27.4449 14.9405 -0.852651 14.787 25.5849 -7.83368 -0.920585 -7.69185 -45.4638 TIMING: 8523000 CPU: 22409.9, 0.00259893/step Wall: 22409.9, 0.00259893/step, 1.06629 hours remaining, 209.113281 MB of memory in use. ENERGY: 8523000 615.8441 1735.9308 1695.3936 93.2341 -212741.9230 18402.0884 0.0000 0.0000 34304.2443 -155895.1877 297.5042 -190199.4320 -155798.4196 297.6925 0.2638 34.1982 562063.2109 2.5541 2.5220 PRESSURE: 8524000 21.7633 28.0456 -0.025516 28.0457 -296.759 -6.21472 -0.0251816 -6.2145 72.8012 GPRESSURE: 8524000 70.2288 51.1247 1.72799 33.0656 -233.478 29.8521 16.3473 -8.75669 63.7448 PRESSAVG: 8524000 2.31277 -12.1372 -9.9243 -12.1372 -17.7816 -12.0927 -9.9243 -12.0927 17.6933 GPRESSAVG: 8524000 2.43705 -12.4539 -9.93434 -12.0501 -17.9195 -12.4271 -9.67119 -12.4126 17.5682 TIMING: 8524000 CPU: 22412.5, 0.00258445/step Wall: 22412.5, 0.00258445/step, 1.05962 hours remaining, 209.113281 MB of memory in use. ENERGY: 8524000 611.9875 1745.9350 1719.0947 103.2136 -212795.0609 18378.8419 0.0000 0.0000 34458.4025 -155777.5857 298.8411 -190235.9883 -155693.8117 297.9598 -67.3982 -33.1680 563280.4236 0.7415 0.6953 LDB: ============= START OF LOAD BALANCING ============== 22416.4 LDB: ============== END OF LOAD BALANCING =============== 22416.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22416.4 LDB: ============= START OF LOAD BALANCING ============== 22416.7 LDB: Largest compute 5796 load 0.025262 is 21.1% of average load 0.119857 LDB: Average compute 0.001327 is 1.1% of average load 0.119857 LDB: TIME 22416.7 LOAD: AVG 0.119857 MAX 0.168291 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.574 MB LDB: TIME 22416.7 LOAD: AVG 0.119857 MAX 0.168291 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.746 MB LDB: TIME 22416.7 LOAD: AVG 0.119857 MAX 0.168291 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.746 MB LDB: ============== END OF LOAD BALANCING =============== 22416.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22416.7 PRESSURE: 8525000 -74.5091 -39.4069 -80.1011 -39.4069 -156.212 -60.2074 -80.1005 -60.207 -71.7501 GPRESSURE: 8525000 -15.7888 -127.826 -168.431 25.2586 -176.693 -21.7053 -52.6505 -116.058 -22.5335 PRESSAVG: 8525000 19.7496 15.8657 -7.57707 15.8657 -8.59048 5.77564 -7.57708 5.7756 7.24104 GPRESSAVG: 8525000 19.6195 16.0465 -7.62384 16.0324 -8.93193 6.19604 -7.32142 5.77672 7.44355 TIMING: 8525000 CPU: 22415.1, 0.00261189/step Wall: 22415.1, 0.00261189/step, 1.07015 hours remaining, 208.605469 MB of memory in use. ENERGY: 8525000 557.7432 1801.1327 1714.6494 102.3796 -212669.3824 18215.5426 0.0000 0.0000 34518.2533 -155759.6816 299.3602 -190277.9349 -155660.9368 297.8531 -100.8236 -71.6719 561245.2743 6.1334 6.0437 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8525000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8525000 WRITING COORDINATES TO RESTART FILE AT STEP 8525000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8525000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8526000 -60.5487 98.5908 -83.7574 98.591 -272.339 0.785727 -83.7568 0.786102 -215.401 GPRESSURE: 8526000 -13.7008 81.2312 -61.5664 85.3771 -259.919 18.3557 -197.516 -66.1069 -167.979 PRESSAVG: 8526000 20.9061 14.4922 -2.18287 14.4922 -20.7366 3.22252 -2.18288 3.22251 -6.14555 GPRESSAVG: 8526000 21.003 14.2794 -1.94533 14.2645 -21.0507 2.88404 -2.62029 3.43481 -6.11599 TIMING: 8526000 CPU: 22417.7, 0.00264452/step Wall: 22417.7, 0.00264452/step, 1.08278 hours remaining, 208.640625 MB of memory in use. ENERGY: 8526000 605.0272 1760.5297 1694.2119 100.3736 -212109.6455 18064.4640 0.0000 0.0000 34231.8984 -155653.1406 296.8768 -189885.0390 -155552.7970 298.4742 -182.7630 -147.1998 562274.3045 -1.9920 -2.0546 PRESSURE: 8527000 -141.042 86.7545 108.033 86.7533 102.659 -36.1175 108.033 -36.1169 11.268 GPRESSURE: 8527000 -71.1289 35.3186 54.0698 141.305 146.6 -7.9663 -12.2941 -12.0532 -4.1327 PRESSAVG: 8527000 -4.64119 17.9884 -3.38871 17.9884 5.13463 5.50773 -3.38868 5.50772 11.6684 GPRESSAVG: 8527000 -4.65758 18.3275 -3.20717 18.3034 5.42206 5.67021 -3.37463 5.16419 11.619 TIMING: 8527000 CPU: 22420.3, 0.00258418/step Wall: 22420.3, 0.00258418/step, 1.05736 hours remaining, 208.640625 MB of memory in use. ENERGY: 8527000 572.0091 1753.0254 1688.8025 103.7969 -212283.1423 18273.4246 0.0000 0.0000 34475.7197 -155416.3641 298.9913 -189892.0838 -155316.4351 298.4735 -9.0385 23.7794 562211.7249 4.0539 4.1278 PRESSURE: 8528000 -145.009 -62.5023 108.029 -62.5027 -423.506 53.552 108.03 53.5522 -315.909 GPRESSURE: 8528000 -163.014 -36.4661 57.0853 -36.507 -370.549 24.7913 142.332 -36.2886 -246.329 PRESSAVG: 8528000 -17.352 4.59739 10.236 4.59739 12.5143 9.51714 10.2361 9.51708 -22.4447 GPRESSAVG: 8528000 -17.4197 4.31824 10.3333 4.7397 12.7914 9.5749 10.5062 9.51472 -22.5569 TIMING: 8528000 CPU: 22422.9, 0.00258303/step Wall: 22422.9, 0.00258303/step, 1.05617 hours remaining, 208.640625 MB of memory in use. ENERGY: 8528000 656.8517 1772.4760 1709.0578 111.0386 -211880.3634 17896.0500 0.0000 0.0000 34435.3853 -155299.5041 298.6415 -189734.8894 -155207.5748 299.4788 -294.8079 -259.9640 561300.2010 -9.0941 -9.0618 LDB: ============= START OF LOAD BALANCING ============== 22426.8 LDB: ============== END OF LOAD BALANCING =============== 22426.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22426.8 LDB: ============= START OF LOAD BALANCING ============== 22427.1 LDB: Largest compute 5796 load 0.025372 is 21.2% of average load 0.119679 LDB: Average compute 0.001326 is 1.1% of average load 0.119679 LDB: TIME 22427.1 LOAD: AVG 0.119679 MAX 0.169478 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.004 MB LDB: TIME 22427.1 LOAD: AVG 0.119679 MAX 0.169478 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.207 MB LDB: TIME 22427.1 LOAD: AVG 0.119679 MAX 0.169478 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.207 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22427.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22427.1 PRESSURE: 8529000 -239.315 133.394 128.057 133.394 -88.6673 -18.5217 128.056 -18.5233 -93.7648 GPRESSURE: 8529000 -160.127 167.431 90.091 64.4393 -74.3482 11.351 174.485 -71.18 -91.7082 PRESSAVG: 8529000 18.0405 38.2031 10.732 38.2031 19.3886 12.5582 10.732 12.5582 -12.7702 GPRESSAVG: 8529000 18.3385 38.538 10.8379 37.041 19.1736 12.703 10.983 12.7141 -12.72 TIMING: 8529000 CPU: 22425.5, 0.00260546/step Wall: 22425.5, 0.00260546/step, 1.06462 hours remaining, 207.816406 MB of memory in use. ENERGY: 8529000 581.8706 1801.0107 1709.4411 95.5644 -212056.8228 17988.5010 0.0000 0.0000 34570.3226 -155310.1124 299.8118 -189880.4350 -155209.6193 299.9294 -140.5824 -108.7280 563564.6890 8.2196 8.2640 PRESSURE: 8530000 307.773 -10.1212 66.6494 -10.1211 4.21718 81.7461 66.649 81.7461 258.5 GPRESSURE: 8530000 257.424 -129.402 33.3555 55.8103 78.8935 109.742 46.8104 -35.9612 321.795 PRESSAVG: 8530000 -11.3333 -23.3876 -6.78338 -23.3876 9.02727 16.957 -6.78341 16.9571 -6.51052 GPRESSAVG: 8530000 -11.3886 -23.4698 -7.05436 -22.7471 9.30204 17.2277 -6.64627 16.9346 -6.63602 TIMING: 8530000 CPU: 22428.1, 0.00258494/step Wall: 22428.1, 0.00258494/step, 1.05552 hours remaining, 207.816406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8530000 612.1875 1791.8884 1719.6252 96.9047 -212823.2869 18770.0180 0.0000 0.0000 34451.2056 -155381.4575 298.7787 -189832.6631 -155285.4263 299.4579 190.1637 219.3707 561663.2030 -2.9389 -2.9075 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8530000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8530000 WRITING COORDINATES TO RESTART FILE AT STEP 8530000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8530000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8531000 -105.505 -6.75077 1.50822 -6.75064 129.164 -92.2623 1.50784 -92.2626 -28.4452 GPRESSURE: 8531000 -4.75136 -40.9494 -37.1611 6.99629 116.078 -45.7349 106.991 -171.959 -11.0812 PRESSAVG: 8531000 -15.5341 -11.2187 26.3672 -11.2187 33.6796 -0.141188 26.3672 -0.141177 -4.54099 GPRESSAVG: 8531000 -15.538 -11.1748 26.6684 -11.549 33.6407 -0.475696 25.9697 -0.386438 -4.39135 TIMING: 8531000 CPU: 22430.7, 0.00264094/step Wall: 22430.7, 0.00264094/step, 1.07765 hours remaining, 207.816406 MB of memory in use. ENERGY: 8531000 608.5963 1749.4848 1707.3391 101.3056 -212228.5963 18207.1169 0.0000 0.0000 34379.4498 -155475.3038 298.1564 -189854.7536 -155380.2252 298.2487 -1.5954 33.4151 561935.5160 4.5348 4.5704 PRESSURE: 8532000 -276.067 14.6087 35.8899 14.607 62.787 -261.167 35.8897 -261.168 -227.138 GPRESSURE: 8532000 -253.869 62.2153 62.674 9.2844 103.098 -321.326 -45.8178 -219.884 -190.186 PRESSAVG: 8532000 -16.1633 -5.38639 2.96022 -5.38641 19.8098 -16.4266 2.9602 -16.4266 -4.13219 GPRESSAVG: 8532000 -16.4775 -5.48565 3.15354 -5.49177 19.5053 -16.2543 2.53262 -16.003 -3.8357 TIMING: 8532000 CPU: 22433.3, 0.00258041/step Wall: 22433.3, 0.00258041/step, 1.05223 hours remaining, 207.816406 MB of memory in use. ENERGY: 8532000 632.8954 1761.2402 1718.2939 114.1414 -211979.9373 18103.8032 0.0000 0.0000 34510.2155 -155139.3478 299.2905 -189649.5632 -155050.5844 299.4620 -146.8059 -113.6522 562930.2909 -0.1619 -0.2693 LDB: ============= START OF LOAD BALANCING ============== 22437.2 LDB: ============== END OF LOAD BALANCING =============== 22437.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22437.2 LDB: ============= START OF LOAD BALANCING ============== 22437.5 LDB: Largest compute 5796 load 0.024454 is 20.4% of average load 0.119768 LDB: Average compute 0.001324 is 1.1% of average load 0.119768 LDB: TIME 22437.5 LOAD: AVG 0.119768 MAX 0.169746 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.195 MB LDB: TIME 22437.5 LOAD: AVG 0.119768 MAX 0.169746 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.402 MB LDB: TIME 22437.5 LOAD: AVG 0.119768 MAX 0.169746 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.402 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22437.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22437.5 PRESSURE: 8533000 180.64 44.7892 -58.3093 44.789 195.513 67.6425 -58.3095 67.6399 197.7 GPRESSURE: 8533000 170.179 39.1279 -45.7853 -19.6237 188.298 97.9428 -89.9774 46.8578 321.312 PRESSAVG: 8533000 42.6568 -12.8162 -8.8697 -12.8162 -30.4122 -3.93909 -8.86973 -3.9391 -2.80345 GPRESSAVG: 8533000 42.9187 -12.9238 -9.17557 -12.7322 -30.4091 -3.97809 -8.5601 -3.7682 -3.06174 TIMING: 8533000 CPU: 22435.9, 0.002601/step Wall: 22435.9, 0.002601/step, 1.05991 hours remaining, 208.453125 MB of memory in use. ENERGY: 8533000 604.3530 1794.0217 1723.4758 109.3787 -212408.1761 18523.0561 0.0000 0.0000 34682.3569 -154971.5340 300.7834 -189653.8909 -154884.0228 300.0522 191.2843 226.5964 561567.1651 3.1471 3.1493 PRESSURE: 8534000 -59.4232 -220.661 183.276 -220.662 147.55 -111.352 183.275 -111.354 -31.3913 GPRESSURE: 8534000 -114.631 -331.514 163.856 -190.291 198.66 -109.488 208.557 -112.189 59.9006 PRESSAVG: 8534000 -5.52798 -0.450157 -31.4985 -0.450121 -12.429 3.97762 -31.4985 3.97759 18.5164 GPRESSAVG: 8534000 -5.5807 -0.347655 -31.0828 -0.470257 -12.592 4.12449 -31.5269 4.05548 18.5481 TIMING: 8534000 CPU: 22438.5, 0.00257909/step Wall: 22438.5, 0.00257909/step, 1.05026 hours remaining, 208.656250 MB of memory in use. ENERGY: 8534000 597.2980 1794.8864 1697.4697 110.8454 -212356.7154 18276.1019 0.0000 0.0000 34565.5326 -155314.5814 299.7702 -189880.1140 -155220.3267 299.5721 18.9120 47.9764 562763.5863 0.1865 0.1251 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8535000 WRITING COORDINATES TO RESTART FILE AT STEP 8535000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8535000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8535000 31.6207 22.5291 -179.607 22.5285 -205.454 101.277 -179.607 101.277 155.045 GPRESSURE: 8535000 76.2958 79.3942 -160.823 -5.90301 -142.257 30.0185 -158.147 161.466 139.813 PRESSAVG: 8535000 26.1895 7.2527 2.69572 7.25268 0.168855 0.0562559 2.69574 0.0562789 -35.2249 GPRESSAVG: 8535000 26.1235 7.58284 2.35723 6.7849 0.426075 0.542015 2.88061 -0.228433 -35.4071 TIMING: 8535000 CPU: 22441.1, 0.00260156/step Wall: 22441.1, 0.00260156/step, 1.05869 hours remaining, 208.781250 MB of memory in use. ENERGY: 8535000 629.3283 1766.6391 1719.8568 104.1852 -212294.5835 18195.6356 0.0000 0.0000 34386.0684 -155492.8702 298.2138 -189878.9386 -155400.6816 298.9169 -6.2627 24.6171 561073.5185 -2.9555 -2.9525 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8535000 PRESSURE: 8536000 355.015 -30.6397 -8.96755 -30.6418 -151.19 -95.9307 -8.96767 -95.9308 -13.8258 GPRESSURE: 8536000 395.21 7.28283 28.4282 -105.211 -129.267 -6.56355 -61.5313 -72.0714 7.28996 PRESSAVG: 8536000 25.4487 11.767 35.6916 11.767 -6.80291 -15.5974 35.6916 -15.5974 -0.0289818 GPRESSAVG: 8536000 25.2494 11.9179 35.8992 11.7005 -6.78307 -15.7351 35.135 -15.5023 0.0915122 TIMING: 8536000 CPU: 22443.7, 0.00258986/step Wall: 22443.7, 0.00258986/step, 1.05321 hours remaining, 208.781250 MB of memory in use. ENERGY: 8536000 581.6265 1771.2253 1711.7710 108.4841 -212643.8562 18315.6732 0.0000 0.0000 34389.1015 -155765.9745 298.2401 -190155.0761 -155676.9012 298.8557 63.3328 91.0776 560564.0546 6.2056 6.1860 LDB: ============= START OF LOAD BALANCING ============== 22447.6 LDB: ============== END OF LOAD BALANCING =============== 22447.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22447.6 LDB: ============= START OF LOAD BALANCING ============== 22447.9 LDB: Largest compute 5796 load 0.022476 is 18.8% of average load 0.119757 LDB: Average compute 0.001327 is 1.1% of average load 0.119757 LDB: TIME 22447.9 LOAD: AVG 0.119757 MAX 0.167108 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.965 MB LDB: TIME 22447.9 LOAD: AVG 0.119757 MAX 0.167108 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.965 MB LDB: TIME 22447.9 LOAD: AVG 0.119757 MAX 0.167108 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.965 MB LDB: ============== END OF LOAD BALANCING =============== 22447.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22447.9 PRESSURE: 8537000 -278.218 141.543 110.144 141.542 109.931 -93.6278 110.144 -93.6283 51.7981 GPRESSURE: 8537000 -286.343 84.2167 154.185 177.449 140.177 -160.045 86.9265 -38.1844 116.299 PRESSAVG: 8537000 -13.3323 -7.35712 -15.4302 -7.35711 11.0478 -15.7639 -15.4302 -15.7639 10.3736 GPRESSAVG: 8537000 -13.7195 -7.72598 -15.4847 -6.84753 11.3684 -15.7686 -14.89 -15.7855 10.4801 TIMING: 8537000 CPU: 22446.3, 0.00259582/step Wall: 22446.3, 0.00259582/step, 1.05491 hours remaining, 207.273438 MB of memory in use. ENERGY: 8537000 593.0105 1788.1836 1732.1650 114.9767 -212657.9345 18269.6407 0.0000 0.0000 34251.6906 -155908.2674 297.0484 -190159.9581 -155813.2680 298.0416 -38.8297 -9.9555 560886.1269 2.6963 2.7097 PRESSURE: 8538000 -209.476 -93.0463 -160.011 -93.0469 -104.347 -211.072 -160.01 -211.073 12.5144 GPRESSURE: 8538000 -183.008 -59.7896 -184.394 -133.834 -111.133 -160.648 -26.6736 -121.427 91.3828 PRESSAVG: 8538000 -20.0281 13.564 10.2613 13.5639 -2.16748 -11.7385 10.2614 -11.7384 37.7852 GPRESSAVG: 8538000 -20.1201 13.9906 10.3775 13.3818 -2.43532 -12.3181 9.98435 -11.6264 37.8184 TIMING: 8538000 CPU: 22448.8, 0.00257383/step Wall: 22448.8, 0.00257383/step, 1.04526 hours remaining, 207.343750 MB of memory in use. ENERGY: 8538000 570.2704 1765.7404 1719.6908 110.0427 -212412.9625 18091.5330 0.0000 0.0000 34319.9087 -155835.7765 297.6400 -190155.6852 -155750.0429 297.8307 -100.4361 -67.5861 561539.1401 5.1965 5.0877 PRESSURE: 8539000 -275.099 -180.099 -8.59715 -180.098 -258.241 -180.497 -8.5975 -180.497 100.456 GPRESSURE: 8539000 -266.55 -199.085 -27.0647 -160.978 -236.778 -205.582 -71.2647 -118.105 162.21 PRESSAVG: 8539000 -51.7428 -10.463 28.7997 -10.463 23.2928 14.747 28.7997 14.747 25.1702 GPRESSAVG: 8539000 -51.8574 -11.0421 28.2296 -10.236 23.3728 15.1991 28.6673 14.6969 25.1675 TIMING: 8539000 CPU: 22451.4, 0.00257834/step Wall: 22451.4, 0.00257834/step, 1.04637 hours remaining, 207.343750 MB of memory in use. ENERGY: 8539000 622.1448 1721.4878 1726.7901 106.3209 -212134.8097 17980.7261 0.0000 0.0000 34437.0388 -155540.3013 298.6559 -189977.3401 -155447.0110 298.0707 -144.2946 -113.7061 561920.5108 -1.0933 -1.1057 PRESSURE: 8540000 -120.48 37.3446 68.5666 37.3443 142.215 -78.562 68.5658 -78.5628 -98.8416 GPRESSURE: 8540000 -90.7858 20.7919 129.721 3.5626 131.436 -23.3711 36.8258 -113.211 -14.9633 PRESSAVG: 8540000 1.3539 -23.4933 25.9496 -23.4933 7.5084 -15.1347 25.9496 -15.1347 8.10501 GPRESSAVG: 8540000 1.44371 -23.0472 26.2672 -23.4862 7.39243 -15.1104 26.139 -15.2086 8.22336 TIMING: 8540000 CPU: 22454, 0.00257251/step Wall: 22454, 0.00257251/step, 1.04329 hours remaining, 207.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8540000 590.7159 1782.7220 1709.9796 102.2819 -212331.4727 18073.2920 0.0000 0.0000 34628.3888 -155444.0927 300.3153 -190072.4814 -155350.7450 298.9135 -25.7022 8.5622 558897.6512 5.6558 5.6865 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8540000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8540000 WRITING COORDINATES TO RESTART FILE AT STEP 8540000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8540000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 22458.4 LDB: ============== END OF LOAD BALANCING =============== 22458.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22458.4 LDB: ============= START OF LOAD BALANCING ============== 22458.6 LDB: Largest compute 5796 load 0.024583 is 20.5% of average load 0.119765 LDB: Average compute 0.001331 is 1.1% of average load 0.119765 LDB: TIME 22458.6 LOAD: AVG 0.119765 MAX 0.168255 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.312 MB LDB: TIME 22458.6 LOAD: AVG 0.119765 MAX 0.168254 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.355 MB LDB: TIME 22458.6 LOAD: AVG 0.119765 MAX 0.168254 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.355 MB LDB: ============== END OF LOAD BALANCING =============== 22458.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22458.6 PRESSURE: 8541000 80.5254 29.0052 3.44698 29.0053 -143.367 -54.7657 3.44757 -54.7648 -163.542 GPRESSURE: 8541000 75.9998 49.3459 58.8496 -6.34019 -89.1061 5.77474 11.6472 27.198 -104.54 PRESSAVG: 8541000 -3.90917 -20.3995 5.77608 -20.3995 -9.59362 1.34844 5.77605 1.34842 28.6596 GPRESSAVG: 8541000 -3.78958 -20.292 5.59097 -20.4007 -9.7161 1.50962 5.65054 1.45326 28.5637 TIMING: 8541000 CPU: 22457, 0.00302283/step Wall: 22457, 0.00302283/step, 1.22509 hours remaining, 208.078125 MB of memory in use. ENERGY: 8541000 576.4187 1873.5642 1744.6346 109.2385 -212034.7710 17986.2215 0.0000 0.0000 34707.6656 -155037.0278 301.0029 -189744.6935 -154941.5228 299.7423 -75.4611 -39.2155 560847.5170 5.0523 5.0193 PRESSURE: 8542000 -199.182 -14.2496 10.2062 -14.2504 114.051 -37.5011 10.2059 -37.5022 -57.8334 GPRESSURE: 8542000 -155.792 -37.365 -6.16095 -25.0311 125.098 66.2036 69.654 -112.475 -7.91161 PRESSAVG: 8542000 17.9571 1.53713 -15.0323 1.53713 -26.5841 -8.79085 -15.0324 -8.79079 17.1549 GPRESSAVG: 8542000 17.9072 1.49877 -14.9181 1.32427 -26.6674 -9.03702 -15.1318 -9.1809 17.3326 TIMING: 8542000 CPU: 22459.6, 0.00258612/step Wall: 22459.6, 0.00258612/step, 1.04738 hours remaining, 208.078125 MB of memory in use. ENERGY: 8542000 606.4002 1773.9916 1736.0562 102.7908 -212306.8614 18274.7121 0.0000 0.0000 34678.6102 -155134.3004 300.7509 -189812.9106 -155033.5615 300.1081 -47.6549 -12.8687 563615.4648 2.8426 2.8575 PRESSURE: 8543000 424.515 22.4832 136.597 22.4834 -84.7998 181.195 136.598 181.193 -153.939 GPRESSURE: 8543000 418.048 14.1897 97.2996 47.5461 -63.3868 263.557 173.131 188.64 -70.3009 PRESSAVG: 8543000 50.328 -19.3303 1.43672 -19.3303 -17.4684 1.00119 1.43671 1.00111 -32.4663 GPRESSAVG: 8543000 49.9398 -19.548 1.46435 -19.3419 -17.2193 1.3633 1.43 0.690896 -32.5173 TIMING: 8543000 CPU: 22462.2, 0.00257672/step Wall: 22462.2, 0.00257672/step, 1.04286 hours remaining, 208.078125 MB of memory in use. ENERGY: 8543000 614.0693 1778.6951 1703.9038 102.4975 -212479.1231 18308.7286 0.0000 0.0000 34630.7903 -155340.4383 300.3362 -189971.2287 -155251.3073 299.5192 61.9257 94.7869 561822.1195 0.1311 0.0678 PRESSURE: 8544000 -260.003 44.9061 84.0974 44.906 -22.2926 -123.883 84.0974 -123.881 52.2244 GPRESSURE: 8544000 -233.17 26.8036 3.40944 51.7837 -6.05134 -107.921 108.872 -67.6942 120.192 PRESSAVG: 8544000 24.6632 -25.1761 -20.7954 -25.1761 -10.9658 15.6568 -20.7954 15.6568 -4.7463 GPRESSAVG: 8544000 24.854 -25.0261 -20.6129 -24.9585 -11.3079 16.0553 -20.9708 15.9369 -4.87532 TIMING: 8544000 CPU: 22464.8, 0.00258502/step Wall: 22464.8, 0.00258502/step, 1.0455 hours remaining, 208.097656 MB of memory in use. ENERGY: 8544000 585.8436 1745.7996 1715.0057 96.4746 -211871.5264 18040.4716 0.0000 0.0000 34363.3076 -155324.6237 298.0164 -189687.9313 -155237.1954 299.4046 -76.6905 -39.6764 562253.8141 2.9837 2.8902 LDB: ============= START OF LOAD BALANCING ============== 22468.7 LDB: ============== END OF LOAD BALANCING =============== 22468.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22468.7 LDB: ============= START OF LOAD BALANCING ============== 22468.9 LDB: Largest compute 5796 load 0.022315 is 18.6% of average load 0.119704 LDB: Average compute 0.001327 is 1.1% of average load 0.119704 LDB: TIME 22469 LOAD: AVG 0.119704 MAX 0.168498 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.777 MB LDB: TIME 22469 LOAD: AVG 0.119704 MAX 0.168498 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.852 MB LDB: TIME 22469 LOAD: AVG 0.119704 MAX 0.168498 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.852 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22469 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22469 PRESSURE: 8545000 58.833 -52.0884 -136.2 -52.0904 -15.863 153.35 -136.2 153.35 57.607 GPRESSURE: 8545000 67.2644 -0.572508 -86.751 -21.1043 -13.35 154.872 -111.923 62.6037 152.088 PRESSAVG: 8545000 15.6653 -30.73 -17.1856 -30.73 -18.1361 -19.2775 -17.1856 -19.2774 2.37741 GPRESSAVG: 8545000 15.5127 -30.8286 -17.3934 -30.4344 -18.0855 -19.3113 -16.6409 -19.5116 2.83672 TIMING: 8545000 CPU: 22467.4, 0.00259287/step Wall: 22467.4, 0.00259287/step, 1.04795 hours remaining, 207.242188 MB of memory in use. ENERGY: 8545000 564.8699 1838.1830 1712.7637 102.8985 -212858.2629 18426.3526 0.0000 0.0000 34428.5174 -155784.6778 298.5820 -190213.1952 -155692.7969 298.7210 33.5257 68.6676 560491.0134 -0.0311 0.0880 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8545000 WRITING VELOCITIES TO RESTART FILE AT STEP 8545000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8545000 WRITING COORDINATES TO RESTART FILE AT STEP 8545000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8546000 112.815 4.06034 -95.0357 4.06112 -154.477 213.445 -95.0353 213.447 15.2776 GPRESSURE: 8546000 143.489 -43.0808 -113.062 -42.7769 -174.213 191.494 -91.4064 237.645 111.36 PRESSAVG: 8546000 30.3371 -0.0519251 -3.7643 -0.0518971 -31.9535 -17.5064 -3.7643 -17.5064 10.309 GPRESSAVG: 8546000 30.7025 0.291612 -4.07431 -0.375449 -31.962 -17.5945 -4.20981 -17.2701 10.199 TIMING: 8546000 CPU: 22469.9, 0.00259242/step Wall: 22469.9, 0.00259242/step, 1.04705 hours remaining, 207.242188 MB of memory in use. ENERGY: 8546000 591.8273 1761.0869 1717.4617 98.0507 -212786.7004 18423.1329 0.0000 0.0000 34515.3593 -155679.7818 299.3351 -190195.1411 -155582.6849 298.3110 -8.7947 26.8787 561671.4506 2.8975 2.9798 PRESSURE: 8547000 -146.739 173.578 -102.919 173.579 -33.1168 -251.614 -102.921 -251.615 -160.271 GPRESSURE: 8547000 -122.268 161.817 -110.6 153.182 -29.2783 -237.975 -76.5878 -218.197 -105.263 PRESSAVG: 8547000 -15.3047 7.53171 -29.5624 7.53175 -1.02678 -14.9206 -29.5625 -14.9206 37.1181 GPRESSAVG: 8547000 -15.404 7.33689 -29.1813 7.80977 -0.807517 -15.2299 -29.7288 -14.8885 36.8596 TIMING: 8547000 CPU: 22472.5, 0.00257076/step Wall: 22472.5, 0.00257075/step, 1.03759 hours remaining, 207.242188 MB of memory in use. ENERGY: 8547000 616.6012 1842.5226 1716.7168 105.7285 -212216.4978 18202.4529 0.0000 0.0000 34200.6532 -155531.8227 296.6058 -189732.4759 -155439.8338 298.2324 -113.3757 -85.6031 561869.8582 6.9289 6.8827 PRESSURE: 8548000 49.826 -85.2036 61.6553 -85.2025 164.705 -18.2098 61.6547 -18.2072 -267.994 GPRESSURE: 8548000 93.7205 -34.9215 8.623 -103.214 192.366 -25.8566 85.6524 24.919 -247.672 PRESSAVG: 8548000 31.0183 46.038 -45.1473 46.038 4.55942 -17.8365 -45.1473 -17.8365 -19.1954 GPRESSAVG: 8548000 31.2852 46.4329 -44.995 45.5533 4.27089 -16.9843 -45.2959 -18.3782 -19.1887 TIMING: 8548000 CPU: 22475.1, 0.00257572/step Wall: 22475.1, 0.00257572/step, 1.03887 hours remaining, 207.242188 MB of memory in use. ENERGY: 8548000 587.8763 1833.9965 1689.6542 100.0220 -212105.9333 18125.6758 0.0000 0.0000 34463.1999 -155305.5086 298.8827 -189768.7084 -155213.0847 299.8535 -17.8213 12.8046 562127.7691 5.4608 5.4558 LDB: ============= START OF LOAD BALANCING ============== 22479 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 22479 LDB: =============== DONE WITH MIGRATION ================ 22479 LDB: ============= START OF LOAD BALANCING ============== 22479.3 LDB: Largest compute 5838 load 0.022484 is 18.8% of average load 0.119722 LDB: Average compute 0.001335 is 1.1% of average load 0.119722 LDB: TIME 22479.3 LOAD: AVG 0.119722 MAX 0.164914 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.363 MB LDB: TIME 22479.3 LOAD: AVG 0.119722 MAX 0.164914 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.426 MB LDB: TIME 22479.3 LOAD: AVG 0.119722 MAX 0.164914 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.426 MB LDB: ============== END OF LOAD BALANCING =============== 22479.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22479.3 PRESSURE: 8549000 166.085 58.1767 87.5702 58.1767 -176.407 151.086 87.5719 151.085 27.4345 GPRESSURE: 8549000 206.237 62.3182 58.1609 112.066 -141.586 173.604 136.266 123.816 57.5812 PRESSAVG: 8549000 -15.8269 14.7187 25.0557 14.7187 14.8311 5.99942 25.0558 5.99939 -5.62357 GPRESSAVG: 8549000 -15.7845 14.5293 24.5176 15.4721 15.2021 5.46426 25.682 6.10722 -5.58381 TIMING: 8549000 CPU: 22477.7, 0.00258592/step Wall: 22477.7, 0.00258592/step, 1.04227 hours remaining, 208.542969 MB of memory in use. ENERGY: 8549000 593.0957 1779.5442 1719.1157 95.5537 -212196.1966 18112.2836 0.0000 0.0000 34538.5703 -155358.0334 299.5364 -189896.6037 -155259.7509 299.1424 5.7040 40.7441 560166.4036 -2.2065 -2.0554 PRESSURE: 8550000 -103.5 -119.428 -70.6646 -119.428 -492.81 155.442 -70.6641 155.442 -400.154 GPRESSURE: 8550000 -74.7759 -107.886 -31.1396 -67.382 -436.294 147.317 -22.7224 184.847 -409.894 PRESSAVG: 8550000 15.7877 2.11424 23.4425 2.11424 -37.8226 -1.21971 23.4425 -1.21967 35.7438 GPRESSAVG: 8550000 15.8657 2.04845 23.9277 1.66056 -37.9972 -0.980203 23.2401 -1.34724 35.6792 TIMING: 8550000 CPU: 22480.3, 0.00257781/step Wall: 22480.3, 0.00257781/step, 1.03829 hours remaining, 208.816406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8550000 591.9466 1774.4962 1707.0685 95.5567 -212038.4624 17699.9813 0.0000 0.0000 34534.3401 -155635.0730 299.4997 -190169.4132 -155540.3680 298.4757 -332.1547 -306.9881 561320.3235 4.5696 4.5159 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8550000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8550000 WRITING COORDINATES TO RESTART FILE AT STEP 8550000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8550000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8551000 45.8445 12.4837 -3.71829 12.4844 125.326 -64.8181 -3.71802 -64.8177 136.022 GPRESSURE: 8551000 69.3839 50.4318 -17.3868 15.2767 209.4 -67.8939 -1.50945 -94.5595 137.425 PRESSAVG: 8551000 24.9338 -12.595 -11.107 -12.595 -1.25476 20.7851 -11.1071 20.7851 -16.8751 GPRESSAVG: 8551000 24.9476 -12.4213 -11.2041 -12.9801 -1.2469 21.0476 -11.2968 20.7221 -16.8152 TIMING: 8551000 CPU: 22482.8, 0.00259322/step Wall: 22482.8, 0.00259322/step, 1.04377 hours remaining, 208.851562 MB of memory in use. ENERGY: 8551000 638.5906 1766.3961 1726.7289 99.9579 -212555.8299 18389.1977 0.0000 0.0000 34436.7402 -155498.2185 298.6533 -189934.9587 -155415.4077 299.1062 102.3974 138.7361 561112.9345 2.2680 2.2952 PRESSURE: 8552000 152.036 -29.9829 165.159 -29.9829 261.041 102.829 165.16 102.829 363.413 GPRESSURE: 8552000 177.083 -96.3903 181.199 0.262208 279.325 184.316 164.555 87.1748 420.164 PRESSAVG: 8552000 -10.9995 22.2369 -1.39103 22.2369 48.2241 -17.1446 -1.39104 -17.1445 -40.7885 GPRESSAVG: 8552000 -11.3219 22.0603 -1.05648 22.4217 48.1219 -17.6497 -1.51536 -17.0859 -40.5096 TIMING: 8552000 CPU: 22485.4, 0.00258477/step Wall: 22485.4, 0.00258477/step, 1.03965 hours remaining, 208.851562 MB of memory in use. ENERGY: 8552000 619.0795 1792.4186 1708.7093 112.0210 -213050.6810 18729.5785 0.0000 0.0000 34358.4134 -155730.4608 297.9740 -190088.8742 -155643.8944 298.8625 258.8297 292.1908 559858.9949 -1.1880 -1.2366 LDB: ============= START OF LOAD BALANCING ============== 22489.4 LDB: ============== END OF LOAD BALANCING =============== 22489.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22489.4 LDB: ============= START OF LOAD BALANCING ============== 22489.6 LDB: Largest compute 5838 load 0.022470 is 18.8% of average load 0.119717 LDB: Average compute 0.001335 is 1.1% of average load 0.119717 LDB: TIME 22489.6 LOAD: AVG 0.119717 MAX 0.163992 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.559 MB LDB: TIME 22489.6 LOAD: AVG 0.119717 MAX 0.163992 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.559 MB LDB: TIME 22489.6 LOAD: AVG 0.119717 MAX 0.163992 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.559 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22489.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22489.6 PRESSURE: 8553000 -90.9678 -164.917 125.019 -164.916 -19.4316 189.215 125.019 189.216 -128.179 GPRESSURE: 8553000 -72.55 -191.926 209.786 -169.46 39.0496 198.35 34.4427 130.014 -102.758 PRESSAVG: 8553000 2.8558 -28.9713 15.3516 -28.9713 8.98847 22.1009 15.3516 22.1008 -5.66374 GPRESSAVG: 8553000 3.3038 -29.2929 15.095 -28.8022 9.0165 22.5734 15.1323 21.9527 -5.86731 TIMING: 8553000 CPU: 22488, 0.00259104/step Wall: 22488, 0.00259104/step, 1.04145 hours remaining, 208.695312 MB of memory in use. ENERGY: 8553000 596.3528 1801.5884 1735.9552 101.8733 -212222.0881 18161.5597 0.0000 0.0000 34580.1560 -155244.6028 299.8970 -189824.7588 -155145.3001 299.1806 -79.5263 -45.4194 562488.4241 2.0602 2.1510 PRESSURE: 8554000 92.646 -121.393 98.684 -121.393 -131.336 -9.70653 98.6823 -9.70895 60.676 GPRESSURE: 8554000 89.5133 -69.0744 61.2445 -135.382 -77.3838 -14.0828 142.116 52.2884 111.265 PRESSAVG: 8554000 -20.2329 2.24551 1.68997 2.24548 13.9251 5.19447 1.68994 5.19445 24.7072 GPRESSAVG: 8554000 -20.2863 2.50064 1.1797 1.99685 14.0748 4.9593 2.49306 5.45138 24.8525 TIMING: 8554000 CPU: 22490.6, 0.00257666/step Wall: 22490.6, 0.00257666/step, 1.03496 hours remaining, 209.078125 MB of memory in use. ENERGY: 8554000 629.9110 1794.1046 1723.4934 102.3770 -212352.9650 18400.8394 0.0000 0.0000 34525.0257 -155177.2139 299.4189 -189702.2396 -155083.8159 299.5038 7.3285 41.1315 563227.4033 6.1331 6.2137 PRESSURE: 8555000 -157.22 30.8124 -85.6627 30.8123 -109.668 -27.5793 -85.6634 -27.5803 -17.3634 GPRESSURE: 8555000 -111.379 75.5687 -94.322 46.5996 -127.529 5.72657 -20.6752 -44.6437 50.8517 PRESSAVG: 8555000 -7.50818 10.2071 3.21936 10.2071 2.70522 17.4103 3.21936 17.4103 -0.19599 GPRESSAVG: 8555000 -7.48203 10.1129 3.18372 9.88633 2.55187 17.3018 3.01199 17.4033 0.0914841 TIMING: 8555000 CPU: 22493.2, 0.00258649/step Wall: 22493.2, 0.00258649/step, 1.03819 hours remaining, 209.078125 MB of memory in use. ENERGY: 8555000 601.4562 1821.2319 1710.8778 110.6443 -212171.6638 18279.7648 0.0000 0.0000 34358.0780 -155289.6109 297.9711 -189647.6889 -155200.8287 299.6596 -94.7506 -62.6853 561915.8329 -1.6663 -1.6129 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8555000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8555000 WRITING COORDINATES TO RESTART FILE AT STEP 8555000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8555000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8556000 -172.319 -140.078 -76.507 -140.079 -0.549388 -24.5037 -76.5071 -24.5036 -137.774 GPRESSURE: 8556000 -105.245 -127.176 -134.981 -128.946 30.233 33.8336 -12.8321 -58.72 -146.023 PRESSAVG: 8556000 7.42535 -8.532 3.76549 -8.532 -2.29946 -3.19281 3.76549 -3.19283 -14.1095 GPRESSAVG: 8556000 7.74228 -8.52493 4.04638 -8.30462 -2.21031 -2.73718 3.81628 -3.36497 -14.4808 TIMING: 8556000 CPU: 22496, 0.00281755/step Wall: 22496, 0.00281755/step, 1.13015 hours remaining, 209.273438 MB of memory in use. ENERGY: 8556000 599.8112 1848.9558 1701.9152 115.7002 -211979.1196 18084.9798 0.0000 0.0000 34421.0027 -155206.7548 298.5168 -189627.7575 -155106.4509 299.2154 -103.5474 -73.6781 563171.2898 -2.9945 -2.9830 LDB: ============= START OF LOAD BALANCING ============== 22499.9 LDB: ============== END OF LOAD BALANCING =============== 22499.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22499.9 LDB: ============= START OF LOAD BALANCING ============== 22500.2 LDB: Largest compute 5795 load 0.022213 is 18.5% of average load 0.119763 LDB: Average compute 0.001335 is 1.1% of average load 0.119763 LDB: TIME 22500.2 LOAD: AVG 0.119763 MAX 0.162884 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.418 MB LDB: TIME 22500.2 LOAD: AVG 0.119763 MAX 0.162884 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.488 MB LDB: TIME 22500.2 LOAD: AVG 0.119763 MAX 0.162884 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.488 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22500.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22500.2 PRESSURE: 8557000 183.156 233.61 -191.573 233.61 254.75 20.523 -191.573 20.5229 219.454 GPRESSURE: 8557000 266.862 154.18 -205.434 189.684 280.176 -40.1588 -221.877 45.1068 216.462 PRESSAVG: 8557000 15.2719 -7.96802 4.08502 -7.96805 -3.78251 10.5359 4.08502 10.5359 -15.7347 GPRESSAVG: 8557000 15.0027 -8.31518 4.04465 -8.17639 -3.73155 10.2342 4.22009 10.4788 -15.5608 TIMING: 8557000 CPU: 22498.6, 0.00258223/step Wall: 22498.6, 0.00258223/step, 1.03504 hours remaining, 208.328125 MB of memory in use. ENERGY: 8557000 613.4358 1764.3167 1740.5270 97.1592 -212837.5362 18857.9385 0.0000 0.0000 34501.4665 -155262.6925 299.2146 -189764.1590 -155176.2638 298.8072 219.1201 254.4998 562018.5038 -1.4151 -1.4299 PRESSURE: 8558000 -17.8101 55.6586 130.394 55.6587 86.2421 13.5878 130.394 13.5876 -79.6553 GPRESSURE: 8558000 67.4851 88.2587 137.295 41.6891 120.311 55.7166 98.6068 3.84846 -78.8674 PRESSAVG: 8558000 -9.2327 6.50867 3.7609 6.50865 27.1108 3.03303 3.76091 3.03308 -31.4747 GPRESSAVG: 8558000 -8.85446 6.63222 3.83867 6.41095 26.8227 3.08344 3.26071 3.03358 -31.6197 TIMING: 8558000 CPU: 22501.2, 0.0025754/step Wall: 22501.2, 0.0025754/step, 1.03159 hours remaining, 208.531250 MB of memory in use. ENERGY: 8558000 591.8915 1835.5064 1744.5423 108.8267 -212347.0120 18245.5846 0.0000 0.0000 34775.7955 -155044.8649 301.5937 -189820.6604 -154950.2430 299.8454 -3.7411 36.3095 561319.9061 -4.5322 -4.5505 PRESSURE: 8559000 -24.9261 105.788 -51.8883 105.788 364.617 62.5934 -51.8889 62.5925 -94.5388 GPRESSURE: 8559000 3.05602 51.925 45.7247 150.789 401.207 137.911 -66.7451 54.9896 -51.9836 PRESSAVG: 8559000 -23.1887 -1.90587 -15.4438 -1.90588 6.99614 21.9401 -15.4439 21.9401 1.36283 GPRESSAVG: 8559000 -23.2926 -1.82186 -15.5752 -1.72466 7.02077 22.0328 -14.7494 22.0673 1.48513 TIMING: 8559000 CPU: 22503.7, 0.00257546/step Wall: 22503.7, 0.00257546/step, 1.0309 hours remaining, 208.531250 MB of memory in use. ENERGY: 8559000 583.0738 1792.3763 1719.2866 97.2848 -212109.0790 18111.7370 0.0000 0.0000 34560.3425 -155244.9781 299.7252 -189805.3206 -155154.0204 299.7626 81.7174 117.4265 561190.6421 -4.9432 -4.9289 PRESSURE: 8560000 -170.586 28.9245 81.6479 28.9243 -31.1941 -255.027 81.6485 -255.025 -208.297 GPRESSURE: 8560000 -175.912 12.9332 87.0827 69.0983 -2.31756 -282.993 118.999 -228.52 -118.9 PRESSAVG: 8560000 9.66114 -19.2762 -5.53776 -19.2762 -52.4287 -0.556146 -5.53774 -0.556182 44.6771 GPRESSAVG: 8560000 9.74445 -18.864 -5.55944 -19.22 -52.4871 -0.787255 -5.82355 -0.303358 44.6767 TIMING: 8560000 CPU: 22506.3, 0.00258112/step Wall: 22506.3, 0.00258112/step, 1.03245 hours remaining, 208.531250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8560000 586.2125 1775.5385 1706.4607 112.2165 -212182.9776 18117.2664 0.0000 0.0000 34730.7177 -155154.5654 301.2028 -189885.2831 -155059.3517 299.5446 -136.6924 -99.0433 561779.2918 0.6365 0.6447 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8560000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8560000 WRITING COORDINATES TO RESTART FILE AT STEP 8560000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8560000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 22510.3 LDB: ============== END OF LOAD BALANCING =============== 22510.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22510.3 LDB: ============= START OF LOAD BALANCING ============== 22510.5 LDB: Largest compute 5795 load 0.023746 is 19.8% of average load 0.119736 LDB: Average compute 0.001330 is 1.1% of average load 0.119736 LDB: TIME 22510.5 LOAD: AVG 0.119736 MAX 0.16642 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.977 MB LDB: TIME 22510.5 LOAD: AVG 0.119736 MAX 0.16642 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.094 MB LDB: TIME 22510.5 LOAD: AVG 0.119736 MAX 0.16642 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.094 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22510.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22510.5 PRESSURE: 8561000 309.515 114.353 95.9899 114.353 -18.9273 -33.229 95.9889 -33.2313 235.537 GPRESSURE: 8561000 298.222 94.9668 104.578 168.172 1.76746 -52.3051 86.7941 -108.535 327.084 PRESSAVG: 8561000 6.71741 -19.3111 24.3371 -19.3111 -13.0831 -25.5078 24.3371 -25.5079 9.80791 GPRESSAVG: 8561000 6.66265 -19.8321 24.1242 -19.7406 -13.1057 -25.1491 24.4287 -25.3753 9.86511 TIMING: 8561000 CPU: 22508.9, 0.00261528/step Wall: 22508.9, 0.00261528/step, 1.04538 hours remaining, 209.429688 MB of memory in use. ENERGY: 8561000 572.0410 1805.3630 1736.0409 107.9448 -212740.7521 18634.2732 0.0000 0.0000 34471.8543 -155413.2351 298.9578 -189885.0894 -155315.0458 299.8106 175.3750 209.0245 562419.9328 1.1474 1.1407 PRESSURE: 8562000 80.6829 -118.833 19.06 -118.833 -319.509 -96.3448 19.0599 -96.3436 -143.282 GPRESSURE: 8562000 118.37 -50.0619 27.8736 -63.6725 -260.277 -10.7311 4.48178 -231.499 -158.333 PRESSAVG: 8562000 1.57411 5.10941 9.56216 5.10942 7.07946 11.9689 9.56218 11.9688 0.784955 GPRESSAVG: 8562000 1.34545 5.63359 10.1915 5.34268 7.14 11.7121 9.56737 11.4955 0.666642 TIMING: 8562000 CPU: 22511.5, 0.00257794/step Wall: 22511.5, 0.00257794/step, 1.02975 hours remaining, 209.429688 MB of memory in use. ENERGY: 8562000 587.9928 1806.8526 1717.7967 93.1602 -212350.1188 18128.7096 0.0000 0.0000 34636.5985 -155379.0082 300.3865 -190015.6067 -155289.4742 299.2570 -127.3694 -100.0801 562737.1025 3.1462 3.0507 PRESSURE: 8563000 -49.9955 47.1001 146.255 47.1001 -24.6446 35.3966 146.256 35.3965 142.213 GPRESSURE: 8563000 -9.74805 54.3207 53.5346 -97.0255 67.1738 -0.640463 153.687 20.1332 105.516 PRESSAVG: 8563000 -0.423695 -23.2682 -9.12209 -23.2682 4.54701 31.214 -9.12207 31.2141 -8.84264 GPRESSAVG: 8563000 -0.436779 -23.7399 -9.17641 -22.8841 4.47676 30.9783 -9.36251 31.3748 -8.8731 TIMING: 8563000 CPU: 22514.1, 0.00257895/step Wall: 22514.1, 0.00257895/step, 1.02943 hours remaining, 209.429688 MB of memory in use. ENERGY: 8563000 589.3097 1737.5118 1700.0520 94.2191 -212545.0902 18329.8887 0.0000 0.0000 34327.4853 -155766.6236 297.7058 -190094.1090 -155675.9121 298.5464 22.5243 54.3140 560754.7917 -1.5731 -1.6110 PRESSURE: 8564000 -215.84 -63.1251 128.38 -63.1259 136.882 99.676 128.381 99.6752 -208.949 GPRESSURE: 8564000 -178.24 44.789 127.482 -87.5619 141.185 96.2667 148.142 121.42 -143.247 PRESSAVG: 8564000 15.7908 -5.14677 25.4101 -5.14672 -15.6415 56.6774 25.41 56.6774 26.6547 GPRESSAVG: 8564000 15.8448 -4.53561 25.3987 -5.42565 -15.6349 56.4891 25.5241 56.7866 26.6599 TIMING: 8564000 CPU: 22516.7, 0.00258282/step Wall: 22516.7, 0.00258282/step, 1.03026 hours remaining, 209.429688 MB of memory in use. ENERGY: 8564000 573.8984 1804.1502 1723.4079 102.7902 -212450.3775 18163.0216 0.0000 0.0000 34532.8677 -155550.2415 299.4869 -190083.1091 -155449.7748 298.8578 -95.9690 -60.1008 560415.7944 8.9347 8.9566 LDB: ============= START OF LOAD BALANCING ============== 22520.6 LDB: ============== END OF LOAD BALANCING =============== 22520.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22520.6 LDB: ============= START OF LOAD BALANCING ============== 22520.9 LDB: Largest compute 5795 load 0.023098 is 19.3% of average load 0.119768 LDB: Average compute 0.001332 is 1.1% of average load 0.119768 LDB: TIME 22520.9 LOAD: AVG 0.119768 MAX 0.165828 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.91 MB LDB: TIME 22520.9 LOAD: AVG 0.119768 MAX 0.165828 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.055 MB LDB: TIME 22520.9 LOAD: AVG 0.119768 MAX 0.165828 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.055 MB LDB: ============== END OF LOAD BALANCING =============== 22520.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22520.9 PRESSURE: 8565000 84.1607 -220.311 -14.4193 -220.311 0.021286 -29.4728 -14.4198 -29.4731 -232.299 GPRESSURE: 8565000 115.26 -172.245 21.0027 -223.5 -1.43691 36.9441 -46.4059 -19.5204 -149.593 PRESSAVG: 8565000 -14.8289 -3.98395 11.876 -3.98394 -0.534958 4.98469 11.876 4.98474 11.4001 GPRESSAVG: 8565000 -14.9189 -3.79386 12.1374 -4.16348 -0.735434 5.43112 12.0737 4.7906 11.3145 TIMING: 8565000 CPU: 22519.3, 0.00260217/step Wall: 22519.3, 0.00260217/step, 1.03725 hours remaining, 209.011719 MB of memory in use. ENERGY: 8565000 655.6743 1821.3052 1679.2081 90.6630 -212805.6796 18473.2917 0.0000 0.0000 34510.4370 -155575.1002 299.2924 -190085.5372 -155490.1706 299.0003 -49.3723 -11.9235 561400.0989 -1.3212 -1.4466 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8565000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8565000 WRITING COORDINATES TO RESTART FILE AT STEP 8565000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8565000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8566000 263.878 56.0766 -156.826 56.0773 83.0908 -160.704 -156.827 -160.704 212.722 GPRESSURE: 8566000 300.142 107.95 -90.534 -94.7256 145.644 -142.4 -117.112 -184.17 211.137 PRESSAVG: 8566000 12.3132 -21.4164 -47.9375 -21.4164 -14.0679 10.0625 -47.9376 10.0626 -15.4286 GPRESSAVG: 8566000 12.1031 -21.6971 -48.402 -21.3784 -14.1471 9.9261 -48.2216 10.6441 -15.0484 TIMING: 8566000 CPU: 22521.9, 0.00260385/step Wall: 22521.9, 0.00260385/step, 1.0372 hours remaining, 209.214844 MB of memory in use. ENERGY: 8566000 644.1695 1802.0918 1692.2362 108.4766 -212711.8406 18585.3770 0.0000 0.0000 34416.5722 -155462.9175 298.4784 -189879.4897 -155364.9258 299.3138 186.5637 218.9741 559475.5013 -5.7278 -5.6975 PRESSURE: 8567000 -32.1856 97.3551 5.12088 97.354 16.7041 -57.674 5.11925 -57.6744 55.9742 GPRESSURE: 8567000 26.2463 189.468 -52.575 66.6641 -6.68782 -12.75 -3.60821 -65.356 98.7101 PRESSAVG: 8567000 -6.89435 17.6064 -3.38612 17.6064 -13.3003 -22.8463 -3.38609 -22.8463 15.4347 GPRESSAVG: 8567000 -6.58886 17.3086 -3.36529 17.7177 -13.4204 -22.6863 -3.19301 -23.249 15.4448 TIMING: 8567000 CPU: 22524.5, 0.00257954/step Wall: 22524.5, 0.00257954/step, 1.0268 hours remaining, 209.214844 MB of memory in use. ENERGY: 8567000 599.7509 1802.3900 1697.4447 118.1272 -212321.1184 18250.1677 0.0000 0.0000 34753.8283 -155099.4095 301.4032 -189853.2378 -155004.0857 299.4486 13.4976 39.4229 561472.0350 -1.5866 -1.5215 PRESSURE: 8568000 -82.1383 -26.5518 -131.236 -26.5523 135.793 -105.117 -131.236 -105.118 196.996 GPRESSURE: 8568000 -13.247 -46.5999 -110.871 27.0444 182.653 -22.2687 -55.2598 -174.137 187.171 PRESSAVG: 8568000 0.73761 -44.253 9.48881 -44.253 2.39686 -15.0881 9.48882 -15.0881 17.1008 GPRESSAVG: 8568000 0.81873 -44.265 9.56096 -44.0884 2.71859 -15.4516 9.52645 -14.7616 17.0085 TIMING: 8568000 CPU: 22527, 0.00257295/step Wall: 22527, 0.00257295/step, 1.02346 hours remaining, 209.214844 MB of memory in use. ENERGY: 8568000 600.5049 1819.7705 1703.9722 105.1720 -212746.4297 18450.3782 0.0000 0.0000 34742.0884 -155324.5435 301.3014 -190066.6319 -155230.4865 299.7966 83.5501 118.8590 560757.3059 6.7451 6.8486 LDB: ============= START OF LOAD BALANCING ============== 22531 LDB: ============== END OF LOAD BALANCING =============== 22531 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22531 LDB: ============= START OF LOAD BALANCING ============== 22531.2 LDB: Largest compute 5795 load 0.021370 is 17.8% of average load 0.119783 LDB: Average compute 0.001330 is 1.1% of average load 0.119783 LDB: TIME 22531.2 LOAD: AVG 0.119783 MAX 0.166053 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.672 MB LDB: TIME 22531.2 LOAD: AVG 0.119783 MAX 0.166053 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.672 MB LDB: TIME 22531.2 LOAD: AVG 0.119783 MAX 0.166053 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.672 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22531.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22531.2 PRESSURE: 8569000 -103.3 234.392 -16.2576 234.392 -185.565 -184.136 -16.2572 -184.138 162.467 GPRESSURE: 8569000 -64.9276 175.638 51.7326 232.488 -140.942 -179.181 -62.6254 -119.175 175.657 PRESSAVG: 8569000 -26.8428 3.72791 -13.7816 3.72791 -12.7444 -18.8397 -13.7816 -18.8396 22.817 GPRESSAVG: 8569000 -27.1829 3.78436 -14.4083 3.16705 -12.508 -18.6566 -13.6735 -18.9209 22.9188 TIMING: 8569000 CPU: 22529.6, 0.00259335/step Wall: 22529.6, 0.00259335/step, 1.03086 hours remaining, 208.187500 MB of memory in use. ENERGY: 8569000 614.9232 1770.5047 1720.0358 91.1843 -212380.9192 18353.0074 0.0000 0.0000 34527.1295 -155304.1344 299.4372 -189831.2639 -155216.1341 299.6492 -42.1326 -10.0708 561541.8812 -5.5901 -5.5907 PRESSURE: 8570000 -54.125 91.3125 -67.9115 91.3124 -31.2015 -251.649 -67.9124 -251.65 95.424 GPRESSURE: 8570000 -67.7971 152.424 -125.174 76.8487 11.1868 -286.946 -117.275 -176.607 157.57 PRESSAVG: 8570000 -17.0322 28.3042 -7.72244 28.3042 54.4643 -24.9259 -7.72243 -24.9259 -28.4555 GPRESSAVG: 8570000 -16.5717 28.2681 -6.98498 28.6127 54.3104 -25.3716 -8.0087 -24.7899 -28.4622 TIMING: 8570000 CPU: 22532.2, 0.00257586/step Wall: 22532.2, 0.00257586/step, 1.02319 hours remaining, 208.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8570000 603.4353 1789.2061 1714.8877 101.9133 -212613.5035 18385.8997 0.0000 0.0000 34479.4485 -155538.7130 299.0237 -190018.1615 -155445.3556 299.1569 3.3658 33.6531 561256.8573 2.9922 3.0921 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8570000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8570000 WRITING COORDINATES TO RESTART FILE AT STEP 8570000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8570000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8571000 174.863 -214.748 -118.397 -214.748 125.786 99.2489 -118.397 99.2493 -34.8774 GPRESSURE: 8571000 176.1 -260.667 -146.331 -117.853 199.599 99.0299 -132.056 118.363 -10.5671 PRESSAVG: 8571000 -6.33803 -33.6579 16.2571 -33.658 2.45754 37.3713 16.2571 37.3714 0.125569 GPRESSAVG: 8571000 -6.42558 -33.87 16.8179 -33.2405 2.36426 38.1852 16.0922 37.1343 0.358005 TIMING: 8571000 CPU: 22534.9, 0.00265338/step Wall: 22534.9, 0.00265338/step, 1.05324 hours remaining, 208.390625 MB of memory in use. ENERGY: 8571000 588.6302 1800.3722 1715.3946 105.7044 -212777.6275 18440.6690 0.0000 0.0000 34600.9328 -155525.9243 300.0772 -190126.8571 -155438.0448 298.8526 88.5906 121.7105 560206.0091 -1.2516 -1.2344 PRESSURE: 8572000 -59.4814 42.9841 -73.5109 42.983 -15.015 3.99958 -73.5117 4.0005 -168.881 GPRESSURE: 8572000 -20.8956 62.6528 -2.79458 175.366 39.6511 -25.8619 -118.042 47.0217 -161.423 PRESSAVG: 8572000 4.31609 -12.6146 5.15766 -12.6146 -11.9079 18.2388 5.15763 18.2387 28.5963 GPRESSAVG: 8572000 4.32631 -12.164 4.62168 -12.5728 -11.9098 17.8166 5.02821 18.3191 28.5873 TIMING: 8572000 CPU: 22537.4, 0.00258256/step Wall: 22537.4, 0.00258256/step, 1.02442 hours remaining, 208.390625 MB of memory in use. ENERGY: 8572000 604.6451 1805.8235 1723.1866 95.4696 -212161.4288 18181.1442 0.0000 0.0000 34319.9680 -155431.1917 297.6406 -189751.1597 -155334.6245 298.4604 -81.1259 -47.5560 562801.9016 7.0015 7.0013 LDB: ============= START OF LOAD BALANCING ============== 22541.4 LDB: ============== END OF LOAD BALANCING =============== 22541.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22541.4 LDB: ============= START OF LOAD BALANCING ============== 22541.6 LDB: Largest compute 5795 load 0.022423 is 18.7% of average load 0.119723 LDB: Average compute 0.001322 is 1.1% of average load 0.119723 LDB: TIME 22541.6 LOAD: AVG 0.119723 MAX 0.166549 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.047 MB LDB: TIME 22541.6 LOAD: AVG 0.119723 MAX 0.166549 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.164 MB LDB: TIME 22541.6 LOAD: AVG 0.119723 MAX 0.166549 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.164 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22541.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22541.6 PRESSURE: 8573000 -314.529 26.7734 -75.1335 26.773 -318.593 138.479 -75.1351 138.479 -130.245 GPRESSURE: 8573000 -267.436 -45.9549 -99.9182 84.7093 -302.324 120.916 -21.8444 149.302 -92.2838 PRESSAVG: 8573000 10.7119 -39.5274 -13.4764 -39.5275 -15.6561 42.409 -13.4764 42.4089 22.9118 GPRESSAVG: 8573000 10.6707 -39.6752 -13.5485 -40.1471 -15.6682 42.6586 -13.1891 42.3581 22.7054 TIMING: 8573000 CPU: 22540, 0.00259284/step Wall: 22540, 0.00259284/step, 1.02777 hours remaining, 209.105469 MB of memory in use. ENERGY: 8573000 588.4541 1788.5355 1712.7622 107.8607 -212060.3361 17982.3946 0.0000 0.0000 34549.6256 -155330.7034 299.6323 -189880.3290 -155239.8574 298.8499 -254.4559 -220.6812 563681.1620 5.9892 5.9026 PRESSURE: 8574000 -145.056 -52.2953 -90.7968 -52.2954 -428.141 15.2588 -90.7956 15.2581 -74.6923 GPRESSURE: 8574000 -144.629 26.806 -151.51 -32.8028 -378.4 -59.3878 -59.5166 58.0729 -28.2938 PRESSAVG: 8574000 23.3078 9.2694 -23.006 9.26935 -39.8244 -4.0103 -23.006 -4.01031 24.9445 GPRESSAVG: 8574000 23.3169 9.45336 -23.1952 9.40468 -39.5015 -4.28388 -23.4182 -3.80571 24.905 TIMING: 8574000 CPU: 22542.6, 0.00258075/step Wall: 22542.6, 0.00258075/step, 1.02227 hours remaining, 209.105469 MB of memory in use. ENERGY: 8574000 606.8459 1771.5627 1709.5377 87.8019 -212358.3068 17935.9728 0.0000 0.0000 34509.3393 -155737.2466 299.2829 -190246.5858 -155637.0517 298.5299 -215.9632 -183.7743 561338.0300 2.8093 2.9068 PRESSURE: 8575000 234.283 -128.146 -110.545 -128.146 -60.3281 86.8261 -110.544 86.8259 235.799 GPRESSURE: 8575000 274.236 -90.5023 -32.7359 -74.1998 -35.1319 88.7822 -118.388 108.821 256.64 PRESSAVG: 8575000 11.2751 -5.44398 -19.7643 -5.44402 -39.168 16.548 -19.7643 16.5481 7.7514 GPRESSAVG: 8575000 11.5207 -5.70409 -19.5538 -5.3056 -39.2255 17.0881 -19.541 16.5004 7.63173 TIMING: 8575000 CPU: 22545.2, 0.00257986/step Wall: 22545.2, 0.00257986/step, 1.0212 hours remaining, 209.125000 MB of memory in use. ENERGY: 8575000 612.9609 1796.4259 1693.2212 109.8316 -212546.9654 18344.7040 0.0000 0.0000 34695.1185 -155294.7033 300.8941 -189989.8218 -155207.4087 298.6654 136.5845 165.2483 560247.1165 -6.7138 -6.6910 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8575000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8575000 WRITING COORDINATES TO RESTART FILE AT STEP 8575000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8575000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8576000 -97.8429 64.2856 -8.00626 64.2854 -97.5374 66.62 -8.00468 66.6199 -70.2913 GPRESSURE: 8576000 -64.9741 -5.34682 -158.805 77.7187 -103.058 32.9522 44.6044 89.7735 -6.08848 PRESSAVG: 8576000 31.9526 -43.8885 13.6409 -43.8886 -8.49076 7.83619 13.641 7.83616 -27.9392 GPRESSAVG: 8576000 32.2118 -44.0186 13.5388 -44.07 -8.50058 7.54082 13.5854 7.95084 -28.2764 TIMING: 8576000 CPU: 22547.8, 0.00259941/step Wall: 22547.8, 0.00259941/step, 1.02821 hours remaining, 209.125000 MB of memory in use. ENERGY: 8576000 618.3428 1803.9825 1712.3348 100.0496 -212226.9230 18161.3481 0.0000 0.0000 34427.2996 -155403.5656 298.5714 -189830.8652 -155307.8115 298.9306 -88.5572 -58.0403 560211.9862 -1.4925 -1.5217 LDB: ============= START OF LOAD BALANCING ============== 22551.7 LDB: ============== END OF LOAD BALANCING =============== 22551.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22551.7 LDB: ============= START OF LOAD BALANCING ============== 22552 LDB: Largest compute 5796 load 0.022975 is 19.2% of average load 0.119741 LDB: Average compute 0.001331 is 1.1% of average load 0.119741 LDB: TIME 22552 LOAD: AVG 0.119741 MAX 0.168316 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.047 MB LDB: TIME 22552 LOAD: AVG 0.119741 MAX 0.168316 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.047 MB LDB: TIME 22552 LOAD: AVG 0.119741 MAX 0.168316 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.047 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22552 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22552 PRESSURE: 8577000 -102.883 43.9938 16.4484 43.9939 69.1406 13.2112 16.4479 13.2115 -254.753 GPRESSURE: 8577000 -92.5362 17.9156 56.6493 53.039 109.474 26.0279 -18.1965 80.281 -203.35 PRESSAVG: 8577000 24.3343 4.61878 11.181 4.61873 14.2008 3.77806 11.181 3.77803 -32.7906 GPRESSAVG: 8577000 24.2805 4.8158 11.1641 4.64276 13.968 3.83104 11.4031 3.81993 -32.3412 TIMING: 8577000 CPU: 22550.4, 0.00259592/step Wall: 22550.4, 0.00259592/step, 1.02611 hours remaining, 207.339844 MB of memory in use. ENERGY: 8577000 610.6409 1753.4551 1707.4139 103.0086 -211938.6686 18091.0108 0.0000 0.0000 34274.3019 -155398.8375 297.2445 -189673.1394 -155299.4468 299.8718 -96.1653 -62.1374 560194.9127 1.9148 1.9691 PRESSURE: 8578000 225.106 203.371 107.22 203.372 -160.56 -72.2116 107.221 -72.2118 -107.538 GPRESSURE: 8578000 251.715 238.552 130.084 157.654 -133.592 -102.149 68.263 -121.881 -73.2453 PRESSAVG: 8578000 4.63534 -27.6627 5.57307 -27.6628 18.3252 -5.31269 5.57307 -5.31271 -8.91183 GPRESSAVG: 8578000 4.64097 -27.4373 6.02419 -27.3968 18.3985 -4.91644 5.54769 -5.39615 -9.03582 TIMING: 8578000 CPU: 22553, 0.00257851/step Wall: 22553, 0.00257851/step, 1.01851 hours remaining, 207.339844 MB of memory in use. ENERGY: 8578000 680.3014 1722.5676 1672.3074 100.3857 -212307.3637 18239.3986 0.0000 0.0000 34486.4740 -155405.9289 299.0846 -189892.4029 -155314.7877 299.1753 -14.3306 14.9594 561541.3440 4.6829 4.6679 PRESSURE: 8579000 289.823 -78.7999 74.279 -78.7988 -99.997 -47.2421 74.2779 -47.2433 -99.6239 GPRESSURE: 8579000 299.604 -79.6706 69.3087 -27.9466 -51.3791 26.5375 75.2606 -47.1831 -64.0654 PRESSAVG: 8579000 3.82289 -23.9771 4.30288 -23.9771 0.517477 4.72736 4.30285 4.72732 16.5558 GPRESSAVG: 8579000 3.71478 -24.0682 4.07312 -24.2688 0.747059 4.77987 4.27993 4.69254 16.4259 TIMING: 8579000 CPU: 22555.5, 0.00257761/step Wall: 22555.5, 0.00257761/step, 1.01744 hours remaining, 207.339844 MB of memory in use. ENERGY: 8579000 597.8669 1820.6721 1701.7032 104.6257 -212171.1175 18146.7995 0.0000 0.0000 34425.0535 -155374.3966 298.5519 -189799.4501 -155279.4098 299.1503 30.0675 61.3865 559305.9940 6.9654 6.9626 PRESSURE: 8580000 45.9458 -111.624 -125.025 -111.625 -118.246 -127.577 -125.024 -127.576 -305.838 GPRESSURE: 8580000 43.9669 0.895069 -166.241 -172.459 -93.1253 -71.2451 -143.335 -146.522 -215.242 PRESSAVG: 8580000 5.6022 -20.1412 -0.0322808 -20.1411 -12.4626 -17.9198 -0.032299 -17.9198 -1.07391 GPRESSAVG: 8580000 5.68095 -20.4697 -0.311408 -20.0136 -12.6722 -18.6896 0.145366 -17.8686 -1.20355 TIMING: 8580000 CPU: 22558.1, 0.00258391/step Wall: 22558.1, 0.00258391/step, 1.01921 hours remaining, 207.324219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8580000 590.6634 1751.2811 1711.2239 106.8521 -212813.2043 18380.1382 0.0000 0.0000 34420.1203 -155852.9252 298.5091 -190273.0455 -155762.4006 299.0533 -126.0460 -88.1336 561251.9242 -2.6448 -2.7316 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8580000 WRITING VELOCITIES TO RESTART FILE AT STEP 8580000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8580000 WRITING COORDINATES TO RESTART FILE AT STEP 8580000 FINISHED WRITING RESTART COORDINATES LDB: ============= START OF LOAD BALANCING ============== 22562.1 LDB: ============== END OF LOAD BALANCING =============== 22562.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22562.1 LDB: ============= START OF LOAD BALANCING ============== 22562.3 LDB: Largest compute 5839 load 0.021343 is 17.8% of average load 0.119819 LDB: Average compute 0.001326 is 1.1% of average load 0.119819 LDB: TIME 22562.3 LOAD: AVG 0.119819 MAX 0.165506 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.887 MB LDB: TIME 22562.3 LOAD: AVG 0.119819 MAX 0.165506 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.09 MB LDB: TIME 22562.3 LOAD: AVG 0.119819 MAX 0.165506 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.09 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22562.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22562.3 PRESSURE: 8581000 243.1 138.857 33.9144 138.857 113.481 78.421 33.9148 78.4202 -155.644 GPRESSURE: 8581000 225.583 91.0028 57.2312 83.7274 112.948 108.455 79.1594 25.7374 -38.6084 PRESSAVG: 8581000 7.84796 1.56066 -7.53254 1.56069 20.7104 -9.95495 -7.53254 -9.95496 -40.1121 GPRESSAVG: 8581000 7.61049 1.4211 -7.35556 1.77273 20.8127 -9.37609 -7.56318 -10.2351 -40.0611 TIMING: 8581000 CPU: 22560.7, 0.00262268/step Wall: 22560.7, 0.00262268/step, 1.03377 hours remaining, 207.652344 MB of memory in use. ENERGY: 8581000 600.0493 1776.8436 1699.5729 92.7894 -212827.0161 18413.5583 0.0000 0.0000 34438.3186 -155805.8840 298.6670 -190244.2026 -155713.8884 298.2501 66.9792 99.9744 560435.4919 -3.8512 -3.8793 PRESSURE: 8582000 95.2774 -4.95939 22.9534 -4.95875 -116.933 47.6218 22.9536 47.622 41.6482 GPRESSURE: 8582000 133.017 -18.6249 -51.8379 -23.474 -88.026 -95.3606 26.4435 114.041 77.1762 PRESSAVG: 8582000 -10.404 -46.1865 -18.6173 -46.1865 -19.3501 2.17891 -18.6174 2.17891 47.7604 GPRESSAVG: 8582000 -10.4101 -46.2134 -18.807 -46.0637 -19.4256 2.12216 -18.8055 1.83168 47.9115 TIMING: 8582000 CPU: 22563.3, 0.00258461/step Wall: 22563.3, 0.00258461/step, 1.01805 hours remaining, 207.652344 MB of memory in use. ENERGY: 8582000 582.7102 1745.2536 1706.6128 103.3444 -212624.3679 18377.8259 0.0000 0.0000 34311.2633 -155797.3577 297.5651 -190108.6210 -155705.0884 297.6725 6.6642 40.7224 561115.3972 6.0021 6.0252 PRESSURE: 8583000 -95.4316 52.36 -86.1423 52.3595 -394.701 9.62627 -86.1419 9.62705 -91.3349 GPRESSURE: 8583000 -99.9539 45.2881 -64.0863 185.97 -318.767 -58.331 -45.9935 29.6939 -60.8462 PRESSAVG: 8583000 6.65533 9.72752 -6.30126 9.72753 23.8042 16.8007 -6.30127 16.8008 -14.255 GPRESSAVG: 8583000 6.76773 10.0596 -6.72719 9.41213 23.6925 17.2832 -6.53464 17.1618 -14.3414 TIMING: 8583000 CPU: 22565.9, 0.00259209/step Wall: 22565.9, 0.00259209/step, 1.02027 hours remaining, 207.636719 MB of memory in use. ENERGY: 8583000 619.5060 1787.6610 1675.7280 93.1251 -212244.4584 18070.9799 0.0000 0.0000 34575.9584 -155421.4998 299.8606 -189997.4583 -155313.8036 298.4530 -193.8225 -159.8556 561244.0041 5.4015 5.3729 PRESSURE: 8584000 -35.5979 11.2656 124.838 11.2644 306.69 -72.1932 124.838 -72.1941 261.161 GPRESSURE: 8584000 31.9744 -25.4483 257.944 17.198 324.008 -94.2091 59.1255 -84.0226 286.8 PRESSAVG: 8584000 -31.2667 11.6644 10.2037 11.6644 34.7389 -6.41039 10.2037 -6.41039 -7.1466 GPRESSAVG: 8584000 -31.2805 11.5188 10.7419 11.9937 34.6284 -6.53803 9.85484 -6.35178 -7.14808 TIMING: 8584000 CPU: 22568.5, 0.00259265/step Wall: 22568.5, 0.00259265/step, 1.01978 hours remaining, 207.652344 MB of memory in use. ENERGY: 8584000 646.0389 1828.5145 1701.5260 99.0811 -213075.9987 18813.5848 0.0000 0.0000 34483.7160 -155503.5374 299.0607 -189987.2534 -155417.0473 299.2912 177.4179 214.2606 561979.9116 -1.2248 -1.2667 LDB: ============= START OF LOAD BALANCING ============== 22572.4 LDB: ============== END OF LOAD BALANCING =============== 22572.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22572.4 LDB: ============= START OF LOAD BALANCING ============== 22572.7 LDB: Largest compute 5795 load 0.021035 is 17.6% of average load 0.119660 LDB: Average compute 0.001325 is 1.1% of average load 0.119660 LDB: TIME 22572.7 LOAD: AVG 0.11966 MAX 0.165912 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.816 MB LDB: TIME 22572.7 LOAD: AVG 0.11966 MAX 0.165912 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.859 MB LDB: TIME 22572.7 LOAD: AVG 0.11966 MAX 0.165912 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.859 MB LDB: ============== END OF LOAD BALANCING =============== 22572.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22572.7 PRESSURE: 8585000 -217.396 -190.225 -190.772 -190.225 -126.806 -147.631 -190.772 -147.629 -73.6859 GPRESSURE: 8585000 -180.31 -103.851 -171.777 -154.458 -57.8619 -182.318 -137.988 43.7231 -93.4433 PRESSAVG: 8585000 -4.56378 15.2725 -12.8717 15.2726 7.24245 10.3964 -12.8717 10.3964 10.1428 GPRESSAVG: 8585000 -4.46422 15.2321 -12.7887 15.3794 7.23198 10.4573 -12.5637 10.7312 10.4053 TIMING: 8585000 CPU: 22571.1, 0.00260298/step Wall: 22571.1, 0.00260298/step, 1.02312 hours remaining, 208.070312 MB of memory in use. ENERGY: 8585000 585.0973 1767.4130 1712.6206 101.9834 -212439.4256 18230.8394 0.0000 0.0000 34536.2679 -155505.2040 299.5164 -190041.4719 -155410.3462 299.4011 -139.2958 -110.5383 562335.4241 4.2738 4.3910 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8585000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8585000 WRITING COORDINATES TO RESTART FILE AT STEP 8585000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8585000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8586000 29.5237 -30.4029 56.9545 -30.4016 40.5082 66.0954 56.955 66.095 -139.779 GPRESSURE: 8586000 64.85 -55.7858 139.244 -59.3601 50.2789 27.0799 81.7618 81.1821 -84.4286 PRESSAVG: 8586000 -45.2894 39.294 24.2467 39.294 15.1314 20.3597 24.2467 20.3596 23.7885 GPRESSAVG: 8586000 -45.1741 39.1259 23.7976 39.5752 15.2946 19.8222 24.5418 20.287 23.53 TIMING: 8586000 CPU: 22573.8, 0.00268632/step Wall: 22573.8, 0.00268632/step, 1.05513 hours remaining, 208.195312 MB of memory in use. ENERGY: 8586000 626.2813 1792.8776 1729.7671 90.1333 -212324.8032 18231.8615 0.0000 0.0000 34392.2421 -155461.6404 298.2674 -189853.8825 -155376.0771 298.8772 -23.2492 10.2334 562115.3047 -2.1232 -2.1165 PRESSURE: 8587000 -107.507 42.9217 -34.7868 42.9219 -214.375 61.7445 -34.7862 61.7438 114.507 GPRESSURE: 8587000 -67.5813 -18.5647 -76.4655 32.7917 -218.454 200.138 -20.8702 9.66225 170.358 PRESSAVG: 8587000 14.4429 72.973 7.35497 72.973 26.7581 1.12639 7.35495 1.12638 -20.8126 GPRESSAVG: 8587000 14.0375 73.2683 7.52531 72.7975 26.8066 1.80468 7.5657 0.974467 -20.856 TIMING: 8587000 CPU: 22576.4, 0.00257978/step Wall: 22576.4, 0.00257978/step, 1.01256 hours remaining, 208.417969 MB of memory in use. ENERGY: 8587000 607.6253 1809.1677 1729.4608 104.9340 -212206.4227 18165.8286 0.0000 0.0000 34504.8806 -155284.5258 299.2442 -189789.4064 -155195.6867 299.2932 -69.1253 -38.5588 560758.3561 6.7961 6.6627 PRESSURE: 8588000 -159.973 -114.615 169.214 -114.615 -74.0508 -43.9931 169.215 -43.9931 -49.5836 GPRESSURE: 8588000 -105.189 -64.2369 38.2024 -75.8405 -27.0048 57.7881 226.887 -21.1322 -49.5235 PRESSAVG: 8588000 21.072 9.97903 2.83086 9.97904 -27.4167 -2.55899 2.83087 -2.55897 14.8009 GPRESSAVG: 8588000 21.1365 10.2555 2.52927 9.6756 -27.2089 -2.49718 2.46029 -2.86558 14.6673 TIMING: 8588000 CPU: 22579, 0.00258146/step Wall: 22579, 0.00258146/step, 1.01251 hours remaining, 208.417969 MB of memory in use. ENERGY: 8588000 597.2261 1793.0309 1713.0380 86.8777 -212093.4247 18297.1291 0.0000 0.0000 34273.4730 -155332.6501 297.2373 -189606.1230 -155241.8424 300.0443 -94.5357 -60.5724 562098.3571 2.8187 2.8649 LDB: ============= START OF LOAD BALANCING ============== 22582.9 LDB: ============== END OF LOAD BALANCING =============== 22582.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22582.9 LDB: ============= START OF LOAD BALANCING ============== 22583.2 LDB: Largest compute 5796 load 0.021570 is 18.0% of average load 0.119736 LDB: Average compute 0.001331 is 1.1% of average load 0.119736 LDB: TIME 22583.2 LOAD: AVG 0.119736 MAX 0.164705 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.074 MB LDB: TIME 22583.2 LOAD: AVG 0.119736 MAX 0.164705 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.137 MB LDB: TIME 22583.2 LOAD: AVG 0.119736 MAX 0.164705 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.137 MB LDB: ============== END OF LOAD BALANCING =============== 22583.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22583.2 PRESSURE: 8589000 -104.713 -50.525 116.578 -50.5249 -243.218 -147.192 116.578 -147.192 127.683 GPRESSURE: 8589000 -71.8647 -135.967 73.479 -12.0177 -204.786 -165.734 153.759 -35.4598 141.43 PRESSAVG: 8589000 -6.08265 4.25158 -0.764405 4.25152 -33.554 -1.06914 -0.76439 -1.06915 52.5346 GPRESSAVG: 8589000 -5.93128 4.25406 -0.544725 4.42106 -33.9274 -1.10735 -0.590176 -1.1889 52.7829 TIMING: 8589000 CPU: 22581.6, 0.0025998/step Wall: 22581.6, 0.0025998/step, 1.01898 hours remaining, 207.046875 MB of memory in use. ENERGY: 8589000 596.6347 1728.9363 1698.9080 104.5910 -212061.1649 18080.2249 0.0000 0.0000 34417.1832 -155434.6867 298.4837 -189851.8699 -155342.7856 298.8264 -73.4158 -45.0737 562119.1732 4.2993 4.3081 PRESSURE: 8590000 218.559 -32.5152 -81.5144 -32.5162 48.6747 -31.8865 -81.5157 -31.8876 68.5127 GPRESSURE: 8590000 251.154 -80.2528 -23.7303 -27.4111 101.474 -45.3344 -85.4932 -8.51023 85.738 PRESSAVG: 8590000 13.9155 4.98419 10.7935 4.98421 -17.8152 8.59596 10.7935 8.59596 2.45704 GPRESSAVG: 8590000 13.6841 4.69774 11.129 4.8407 -17.2908 8.48429 10.4405 8.90172 2.35789 TIMING: 8590000 CPU: 22584.2, 0.0025928/step Wall: 22584.2, 0.0025928/step, 1.01551 hours remaining, 207.285156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8590000 611.0249 1804.0815 1721.2565 102.2309 -212506.1345 18492.8021 0.0000 0.0000 34464.1142 -155310.6244 298.8907 -189774.7386 -155225.5868 298.6642 111.9153 146.1220 560299.5384 -0.4809 -0.4163 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8590000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8590000 WRITING COORDINATES TO RESTART FILE AT STEP 8590000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8590000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8591000 -180.829 137.513 -11.5258 137.513 -158.751 171.797 -11.5263 171.797 -150.288 GPRESSURE: 8591000 -125.069 156.05 6.38312 189.16 -153.999 190.247 -52.8318 176.23 -119.134 PRESSAVG: 8591000 26.7175 15.3138 -10.5964 15.3138 -15.4061 9.48076 -10.5964 9.4808 -16.5351 GPRESSAVG: 8591000 26.82 15.5047 -10.5318 15.6139 -15.5974 9.9463 -10.4244 9.36176 -16.2749 TIMING: 8591000 CPU: 22586.9, 0.00271155/step Wall: 22586.9, 0.00271155/step, 1.06127 hours remaining, 207.285156 MB of memory in use. ENERGY: 8591000 597.8205 1811.5068 1715.5152 97.8867 -212272.7045 18028.8489 0.0000 0.0000 34512.0174 -155509.1090 299.3061 -190021.1264 -155407.2586 299.6178 -163.2893 -132.7339 561840.2319 -1.7412 -1.6841 PRESSURE: 8592000 84.8366 119.15 -112.04 119.15 99.1073 3.35537 -112.04 3.35589 -33.7137 GPRESSURE: 8592000 59.9398 136.098 -111.632 59.0351 129.869 70.2494 -100.432 -45.8402 42.7802 PRESSAVG: 8592000 -13.0915 29.5463 0.0983396 29.5462 10.7887 36.4519 0.0983401 36.4519 6.20305 GPRESSAVG: 8592000 -13.4954 29.23 -0.0857393 29.5215 11.0862 36.337 -0.359831 36.3428 6.14544 TIMING: 8592000 CPU: 22589.5, 0.00259423/step Wall: 22589.5, 0.00259423/step, 1.01463 hours remaining, 207.285156 MB of memory in use. ENERGY: 8592000 623.0163 1785.2428 1723.8331 104.8007 -212562.2224 18360.8325 0.0000 0.0000 34558.8286 -155405.6683 299.7121 -189964.4969 -155316.0881 299.0263 50.0767 77.5296 560811.8784 1.3001 1.2454 LDB: ============= START OF LOAD BALANCING ============== 22593.4 LDB: ============== END OF LOAD BALANCING =============== 22593.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22593.4 LDB: ============= START OF LOAD BALANCING ============== 22593.7 LDB: Largest compute 5839 load 0.022614 is 18.9% of average load 0.119635 LDB: Average compute 0.001332 is 1.1% of average load 0.119635 LDB: TIME 22593.7 LOAD: AVG 0.119635 MAX 0.165224 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.098 MB LDB: TIME 22593.7 LOAD: AVG 0.119635 MAX 0.165224 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.098 MB LDB: TIME 22593.7 LOAD: AVG 0.119635 MAX 0.165224 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.098 MB LDB: ============== END OF LOAD BALANCING =============== 22593.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22593.7 PRESSURE: 8593000 -75.5746 158.894 -56.5888 158.894 -224.131 88.3738 -56.5872 88.3741 -337.528 GPRESSURE: 8593000 -59.8116 180.466 -79.0836 142.974 -228.07 139.053 18.2057 101.925 -263.558 PRESSAVG: 8593000 11.3614 -2.61936 0.0233102 -2.61933 -39.6168 1.98066 0.0233422 1.98058 21.7325 GPRESSAVG: 8593000 11.4004 -2.48786 0.202061 -2.4042 -39.8049 1.70998 0.0200486 2.19011 21.873 TIMING: 8593000 CPU: 22592.1, 0.00260349/step Wall: 22592.1, 0.00260349/step, 1.01753 hours remaining, 207.046875 MB of memory in use. ENERGY: 8593000 612.7990 1822.9727 1709.4472 98.6433 -212122.2311 18076.2223 0.0000 0.0000 34522.7768 -155279.3699 299.3994 -189802.1467 -155183.8238 299.4034 -212.4112 -183.8131 564093.0068 -2.1743 -2.1772 PRESSURE: 8594000 -240.983 -33.7988 140.811 -33.7983 -406.84 -119.859 140.811 -119.857 48.5382 GPRESSURE: 8594000 -230.137 -9.42168 167.167 -6.83326 -354.35 -193.034 63.6114 -155.578 79.775 PRESSAVG: 8594000 19.4762 -14.8003 -1.38257 -14.8003 -24.0759 -9.38319 -1.38257 -9.3832 6.61651 GPRESSAVG: 8594000 19.3605 -14.6144 -0.941474 -15.1116 -24.1824 -9.44521 -1.43951 -9.27442 6.65671 TIMING: 8594000 CPU: 22594.7, 0.00258858/step Wall: 22594.7, 0.00258858/step, 1.01099 hours remaining, 207.046875 MB of memory in use. ENERGY: 8594000 627.9400 1766.2364 1711.7175 102.7978 -212443.7113 18129.9577 0.0000 0.0000 34816.3239 -155288.7380 301.9452 -190105.0619 -155196.3927 299.4925 -199.7616 -168.2371 562618.5143 0.6722 0.6116 PRESSURE: 8595000 141.876 177.581 3.40576 177.582 297.281 5.81855 3.40538 5.81838 42.0014 GPRESSURE: 8595000 157.771 352.107 2.26644 172.536 328.917 91.1893 -75.2227 -29.2694 85.4536 PRESSAVG: 8595000 29.1544 -22.2475 16.6754 -22.2475 32.8808 -8.64199 16.6754 -8.64198 -48.9293 GPRESSAVG: 8595000 28.9551 -23.0905 16.436 -22.1474 32.907 -8.25948 16.8379 -8.59025 -48.8362 TIMING: 8595000 CPU: 22597.2, 0.00257852/step Wall: 22597.2, 0.00257852/step, 1.00634 hours remaining, 207.046875 MB of memory in use. ENERGY: 8595000 600.3914 1790.9577 1706.6499 104.6213 -212885.6611 18721.5373 0.0000 0.0000 34638.7166 -155322.7869 300.4049 -189961.5034 -155234.2145 299.8497 160.3860 190.7139 563024.7714 4.3687 4.3420 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8595000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8595000 WRITING COORDINATES TO RESTART FILE AT STEP 8595000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8595000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8596000 -56.4677 201.171 22.0509 201.171 -27.749 -58.4818 22.0502 -58.4816 -47.0997 GPRESSURE: 8596000 -36.2146 233.057 16.521 229.216 -8.27732 -99.2544 77.2163 -67.9623 22.1919 PRESSAVG: 8596000 17.7498 11.1584 24.6567 11.1584 -12.2275 4.5945 24.6567 4.59448 -7.45612 GPRESSAVG: 8596000 18.1256 11.5095 24.6286 11.3242 -12.2865 4.49968 24.8999 4.20978 -7.63751 TIMING: 8596000 CPU: 22599.8, 0.00259951/step Wall: 22599.8, 0.00259951/step, 1.01381 hours remaining, 207.046875 MB of memory in use. ENERGY: 8596000 589.8395 1808.6713 1720.5288 94.6427 -212145.0025 18260.4393 0.0000 0.0000 34602.5734 -155068.3075 300.0915 -189670.8809 -154979.0313 300.4100 -43.7721 -7.4334 562053.2354 -0.6446 -0.5995 LDB: ============= START OF LOAD BALANCING ============== 22603.8 LDB: ============== END OF LOAD BALANCING =============== 22603.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22603.8 LDB: ============= START OF LOAD BALANCING ============== 22604 LDB: Largest compute 5839 load 0.022133 is 18.5% of average load 0.119778 LDB: Average compute 0.001331 is 1.1% of average load 0.119778 LDB: TIME 22604 LOAD: AVG 0.119778 MAX 0.166327 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.613 MB LDB: TIME 22604 LOAD: AVG 0.119778 MAX 0.166327 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.684 MB LDB: TIME 22604 LOAD: AVG 0.119778 MAX 0.166327 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.684 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22604 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22604 PRESSURE: 8597000 -170.227 32.6011 17.1039 32.6008 92.2557 31.5425 17.1043 31.5422 -53.4455 GPRESSURE: 8597000 -95.4032 118.363 70.5974 73.5227 111.65 52.1747 -88.1892 20.1905 -65.918 PRESSAVG: 8597000 10.8508 -5.48765 -20.1035 -5.48764 -0.751895 -21.7865 -20.1036 -21.7865 -2.79191 GPRESSAVG: 8597000 10.7388 -5.33709 -19.9762 -5.15982 -0.928962 -21.682 -20.1113 -21.4414 -2.63547 TIMING: 8597000 CPU: 22602.4, 0.00260137/step Wall: 22602.4, 0.00260137/step, 1.01381 hours remaining, 208.242188 MB of memory in use. ENERGY: 8597000 599.4956 1787.9682 1701.5187 99.6331 -212278.1304 18261.8297 0.0000 0.0000 34512.6438 -155315.0413 299.3115 -189827.6851 -155215.4787 299.6177 -43.8057 -16.5570 561571.7277 2.4357 2.3915 PRESSURE: 8598000 -105.854 68.5496 -165.247 68.5483 80.5375 197.449 -165.247 197.447 -92.4438 GPRESSURE: 8598000 -56.178 147.63 -127.428 53.8212 59.0684 175.257 -160.565 169.304 -21.262 PRESSAVG: 8598000 -11.5388 2.18089 -0.84474 2.18091 -19.0796 14.8467 -0.84472 14.8467 18.8441 GPRESSAVG: 8598000 -11.4614 1.98381 -1.06241 2.17779 -19.1617 14.8069 -0.418934 15.1667 18.7657 TIMING: 8598000 CPU: 22605, 0.00257578/step Wall: 22605, 0.00257578/step, 1.00312 hours remaining, 208.445312 MB of memory in use. ENERGY: 8598000 598.3128 1832.1429 1714.2763 107.6127 -212653.9714 18188.9428 0.0000 0.0000 34717.5634 -155495.1205 301.0887 -190212.6838 -155396.9219 299.5031 -39.2536 -6.1239 560220.2166 -3.9248 -3.9524 PRESSURE: 8599000 -102.125 -142.827 -131.207 -142.826 -272.447 110.447 -131.208 110.447 -183.005 GPRESSURE: 8599000 -125.207 -155.528 -125.081 -160.434 -245.531 143.316 -127.537 92.8384 -92.5308 PRESSAVG: 8599000 7.14584 8.2937 1.95349 8.29371 -5.23695 5.02419 1.95348 5.02419 15.6872 GPRESSAVG: 8599000 6.91178 8.41898 2.40462 8.0487 -5.37739 4.98937 1.41793 5.23388 16.0587 TIMING: 8599000 CPU: 22607.6, 0.00257412/step Wall: 22607.6, 0.00257412/step, 1.00176 hours remaining, 208.667969 MB of memory in use. ENERGY: 8599000 587.5930 1795.0787 1729.0202 91.1955 -212211.9839 18033.1133 0.0000 0.0000 34560.6396 -155415.3436 299.7278 -189975.9832 -155317.2701 299.0761 -185.8589 -154.4232 562449.2098 5.8654 5.8644 PRESSURE: 8600000 152.018 118.397 47.8991 118.397 -34.3225 -88.1857 47.8988 -88.1846 -148.861 GPRESSURE: 8600000 141.388 196.177 33.429 101.215 -2.56004 -66.5416 2.49008 -147.448 -61.0375 PRESSAVG: 8600000 5.5007 4.10123 -12.3164 4.10121 0.211163 -0.882663 -12.3164 -0.882667 -4.59153 GPRESSAVG: 8600000 5.49634 4.45327 -12.6531 4.05223 0.216757 -0.85699 -12.1642 -1.19525 -4.65708 TIMING: 8600000 CPU: 22610.2, 0.00258061/step Wall: 22610.2, 0.00258061/step, 1.00357 hours remaining, 208.667969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8600000 629.1643 1779.8201 1713.6859 115.3094 -212560.4094 18251.0759 0.0000 0.0000 34524.1929 -155547.1609 299.4117 -190071.3538 -155455.6107 299.3344 -10.3882 25.9300 560879.4978 0.3734 0.3520 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8600000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8600000 WRITING COORDINATES TO RESTART FILE AT STEP 8600000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8600000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 22614.2 LDB: ============== END OF LOAD BALANCING =============== 22614.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22614.2 LDB: ============= START OF LOAD BALANCING ============== 22614.5 LDB: Largest compute 5839 load 0.021862 is 18.3% of average load 0.119766 LDB: Average compute 0.001326 is 1.1% of average load 0.119766 LDB: TIME 22614.5 LOAD: AVG 0.119766 MAX 0.163632 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.906 MB LDB: TIME 22614.5 LOAD: AVG 0.119766 MAX 0.163632 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.906 MB LDB: TIME 22614.5 LOAD: AVG 0.119766 MAX 0.163632 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.906 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22614.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22614.5 PRESSURE: 8601000 -14.1696 -170.908 132.364 -170.908 250.65 -137.1 132.363 -137.102 241.883 GPRESSURE: 8601000 37.3756 -128.724 216.94 -178.421 263.787 -56.6706 119.043 -239.157 255.792 PRESSAVG: 8601000 4.01018 -26.4819 5.41388 -26.4819 8.00745 12.6923 5.41384 12.6923 -14.8393 GPRESSAVG: 8601000 3.93325 -26.809 5.81445 -26.0611 8.09081 12.5588 5.13787 12.6595 -15.1116 TIMING: 8601000 CPU: 22612.9, 0.00270446/step Wall: 22612.9, 0.00270446/step, 1.05098 hours remaining, 208.144531 MB of memory in use. ENERGY: 8601000 591.2205 1772.2038 1702.4727 104.5656 -212540.8521 18390.9286 0.0000 0.0000 34519.0910 -155460.3701 299.3675 -189979.4611 -155364.7180 299.0009 159.4543 185.6514 560359.0182 -0.9406 -1.0292 PRESSURE: 8602000 -19.2883 135.14 -177.45 135.139 72.5175 30.1591 -177.45 30.158 -52.002 GPRESSURE: 8602000 81.4647 50.1746 -135.986 166.681 82.0096 37.1131 -211.242 103.994 -73.2031 PRESSAVG: 8602000 -30.2089 -4.66717 -12.9093 -4.66719 45.0089 -16.7634 -12.9093 -16.7634 -20.1345 GPRESSAVG: 8602000 -30.0715 -5.29523 -13.0728 -4.29468 44.7055 -16.6852 -13.2699 -16.4213 -19.9772 TIMING: 8602000 CPU: 22615.5, 0.00258136/step Wall: 22615.5, 0.00258136/step, 1.00243 hours remaining, 208.347656 MB of memory in use. ENERGY: 8602000 581.3235 1764.8887 1711.9887 95.2117 -212361.1039 18268.5435 0.0000 0.0000 34521.7890 -155417.3589 299.3909 -189939.1479 -155324.7866 299.0943 0.4091 30.0904 560985.5962 -1.7782 -1.7811 PRESSURE: 8603000 252.675 126.312 -14.3927 126.313 285.259 -19.5231 -14.392 -19.5236 121.376 GPRESSURE: 8603000 279.092 108.337 25.8392 78.6445 331.139 -42.773 2.38664 33.7179 153.271 PRESSAVG: 8603000 7.40187 19.033 0.867425 19.0329 -4.74655 13.2113 0.86739 13.2113 25.2293 GPRESSAVG: 8603000 7.35609 19.4869 0.902483 18.3702 -4.54266 13.6623 1.26712 12.6839 25 TIMING: 8603000 CPU: 22618, 0.00257569/step Wall: 22618, 0.00257569/step, 0.999512 hours remaining, 208.347656 MB of memory in use. ENERGY: 8603000 604.3787 1821.6909 1717.9986 99.1473 -213039.0600 18752.6221 0.0000 0.0000 34537.1716 -155506.0507 299.5243 -190043.2223 -155414.8250 299.3576 219.7703 254.5007 560208.7013 9.2949 9.2712 PRESSURE: 8604000 -536.861 98.33 34.1804 98.3309 -201.873 63.6196 34.1802 63.6188 41.8163 GPRESSURE: 8604000 -490.467 108.607 -0.0568463 57.6412 -142.268 40.9619 24.0225 67.2125 38.0931 PRESSAVG: 8604000 -12.2552 1.31954 14.5631 1.31953 -2.42107 9.52336 14.5631 9.52335 11.8679 GPRESSAVG: 8604000 -12.3049 1.12328 14.056 1.20402 -2.65363 9.24317 14.5034 9.64652 12.4088 TIMING: 8604000 CPU: 22620.6, 0.00257295/step Wall: 22620.6, 0.00257295/step, 0.997734 hours remaining, 208.347656 MB of memory in use. ENERGY: 8604000 635.5733 1840.2820 1737.8597 98.8486 -212342.7396 18194.7502 0.0000 0.0000 34364.2721 -155471.1537 298.0248 -189835.4258 -155379.9333 299.0167 -232.3060 -198.2139 563575.0614 -0.9361 -0.8499 LDB: ============= START OF LOAD BALANCING ============== 22624.5 LDB: ============== END OF LOAD BALANCING =============== 22624.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22624.5 LDB: ============= START OF LOAD BALANCING ============== 22624.8 LDB: Largest compute 5796 load 0.022842 is 19.1% of average load 0.119799 LDB: Average compute 0.001327 is 1.1% of average load 0.119799 LDB: TIME 22624.8 LOAD: AVG 0.119799 MAX 0.164024 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.656 MB LDB: TIME 22624.8 LOAD: AVG 0.119799 MAX 0.164024 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.863 MB LDB: TIME 22624.8 LOAD: AVG 0.119799 MAX 0.164024 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.863 MB LDB: ============== END OF LOAD BALANCING =============== 22624.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22624.8 PRESSURE: 8605000 -42.7574 127.643 -70.0536 127.643 -117.713 135.335 -70.0545 135.337 -45.8476 GPRESSURE: 8605000 16.221 86.9252 -3.06729 57.2098 -138.114 133.913 -91.0258 180.102 19.6262 PRESSAVG: 8605000 8.50195 17.1677 13.2829 17.1677 16.2083 -22.8252 13.2829 -22.8252 -14.7323 GPRESSAVG: 8605000 8.69697 17.1094 13.5458 17.2179 16.1636 -23.1914 13.1038 -22.6046 -14.8024 TIMING: 8605000 CPU: 22623.2, 0.00259845/step Wall: 22623.2, 0.00259845/step, 1.0069 hours remaining, 208.433594 MB of memory in use. ENERGY: 8605000 589.4471 1756.8826 1721.4316 101.0814 -212315.4252 18113.3767 0.0000 0.0000 34502.2209 -155530.9848 299.2212 -190033.2058 -155431.5115 299.1363 -68.7726 -34.0889 562022.5263 3.3260 3.3527 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8605000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8605000 WRITING COORDINATES TO RESTART FILE AT STEP 8605000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8605000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8606000 84.3227 -111.529 29.784 -111.529 100.667 39.9282 29.7844 39.9283 137.812 GPRESSURE: 8606000 97.0167 -39.7604 9.56803 -132.582 119.398 57.9871 53.3105 23.106 209.831 PRESSAVG: 8606000 -9.8023 11.9173 -11.5852 11.9173 8.04763 -14.5047 -11.5852 -14.5047 3.78113 GPRESSAVG: 8606000 -10.0264 11.6225 -12.0504 11.9861 8.14294 -13.9749 -11.0628 -15.107 3.81093 TIMING: 8606000 CPU: 22625.8, 0.00260052/step Wall: 22625.8, 0.00260052/step, 1.00698 hours remaining, 208.761719 MB of memory in use. ENERGY: 8606000 610.7193 1794.9201 1738.1811 113.4660 -212917.1823 18547.9257 0.0000 0.0000 34567.6843 -155544.2856 299.7889 -190111.9699 -155451.0614 299.1858 107.6006 142.0817 561079.7199 0.6755 0.6425 PRESSURE: 8607000 -51.2828 8.74183 81.4354 8.7428 234.696 -29.0601 81.4351 -29.0612 -64.4854 GPRESSURE: 8607000 14.773 -86.1833 89.4339 30.8283 191.381 -83.8363 -4.19461 -29.9942 21.7042 PRESSAVG: 8607000 1.61455 14.5061 -0.215698 14.5061 11.7357 -16.1102 -0.215668 -16.1102 -18.1803 GPRESSAVG: 8607000 1.6243 14.6094 0.141019 14.6916 11.6486 -16.6032 -0.772344 -15.6839 -18.026 TIMING: 8607000 CPU: 22628.4, 0.00257881/step Wall: 22628.4, 0.00257881/step, 0.997855 hours remaining, 208.761719 MB of memory in use. ENERGY: 8607000 611.5202 1762.6918 1756.2167 98.6741 -212204.1544 18115.2668 0.0000 0.0000 34270.0915 -155589.6933 297.2080 -189859.7848 -155497.8167 298.6297 39.6424 75.9527 561520.1134 -1.6100 -1.5844 PRESSURE: 8608000 -12.6815 -65.3854 -37.2276 -65.3857 -276.65 97.5563 -37.2277 97.5562 -171.06 GPRESSURE: 8608000 -7.61484 -23.9228 -60.3457 -34.2647 -172.051 53.9341 8.51113 74.0424 -190.944 PRESSAVG: 8608000 17.9908 17.9328 -22.6408 17.9328 -12.9554 1.22178 -22.6408 1.22172 5.76405 GPRESSAVG: 8608000 18.0759 18.0238 -23.0805 17.5207 -12.9338 1.29206 -22.2062 1.62384 5.75408 TIMING: 8608000 CPU: 22631, 0.00258287/step Wall: 22631, 0.00258287/step, 0.99871 hours remaining, 208.761719 MB of memory in use. ENERGY: 8608000 656.0640 1855.3319 1725.1772 100.2226 -212440.0490 18172.9487 0.0000 0.0000 34341.6761 -155588.6284 297.8288 -189930.3045 -155491.7087 298.9053 -153.4639 -123.5367 562889.4179 3.5998 3.6321 LDB: ============= START OF LOAD BALANCING ============== 22634.9 LDB: ============== END OF LOAD BALANCING =============== 22634.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22634.9 LDB: ============= START OF LOAD BALANCING ============== 22635.2 LDB: Largest compute 5839 load 0.021663 is 18.1% of average load 0.119760 LDB: Average compute 0.001324 is 1.1% of average load 0.119760 LDB: TIME 22635.2 LOAD: AVG 0.11976 MAX 0.16509 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.371 MB LDB: TIME 22635.2 LOAD: AVG 0.11976 MAX 0.16509 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.574 MB LDB: TIME 22635.2 LOAD: AVG 0.11976 MAX 0.16509 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.574 MB LDB: ============== END OF LOAD BALANCING =============== 22635.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22635.2 PRESSURE: 8609000 -147.568 -6.12263 136.234 -6.12247 -135.524 -0.617974 136.234 -0.619554 41.7972 GPRESSURE: 8609000 -122.749 -70.6245 168.084 7.29683 -106.171 32.8583 145.912 -25.5288 82.3106 PRESSAVG: 8609000 25.9289 3.10264 15.8768 3.10261 -22.9285 -2.8266 15.8768 -2.82661 -23.0516 GPRESSAVG: 8609000 25.8623 3.17988 16.48 3.32353 -22.6486 -2.7726 15.4759 -3.60917 -23.0701 TIMING: 8609000 CPU: 22633.6, 0.00260332/step Wall: 22633.6, 0.00260332/step, 1.00589 hours remaining, 208.382812 MB of memory in use. ENERGY: 8609000 610.3673 1800.3203 1721.1674 88.2846 -212619.8198 18275.1953 0.0000 0.0000 34442.3059 -155682.1789 298.7015 -190124.4848 -155586.5896 298.0819 -80.4318 -48.8698 561769.9617 -6.6838 -6.6188 PRESSURE: 8610000 -48.5517 0.580017 80.0269 0.580359 -6.33532 -103.4 80.0279 -103.4 110.598 GPRESSURE: 8610000 -34.1449 41.6974 74.5628 -38.5899 40.8091 -111.646 92.4016 -94.4792 166.958 PRESSAVG: 8610000 -1.43415 -4.73806 13.1642 -4.73807 29.0464 -0.356366 13.1642 -0.356347 -17.9644 GPRESSAVG: 8610000 -1.67553 -4.54394 12.6159 -4.83902 29.2628 -0.136834 13.5676 -0.173356 -18.0148 TIMING: 8610000 CPU: 22636.1, 0.00258064/step Wall: 22636.1, 0.00258064/step, 0.996414 hours remaining, 208.789062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8610000 569.0676 1789.6812 1730.1147 107.7713 -212279.3491 18185.9406 0.0000 0.0000 34294.6048 -155602.1689 297.4206 -189896.7737 -155515.1342 298.2365 18.5703 57.8742 560962.0628 3.2159 3.1908 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8610000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8610000 WRITING COORDINATES TO RESTART FILE AT STEP 8610000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8610000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8611000 350.277 56.5312 -120.255 56.5307 -99.6661 230.413 -120.255 230.413 -62.6722 GPRESSURE: 8611000 389.646 15.2869 -149.031 118.853 -56.9229 119.271 -105.608 269.265 -45.0404 PRESSAVG: 8611000 1.42899 2.47869 5.03323 2.47872 -2.65105 21.2703 5.0332 21.2703 8.26293 GPRESSAVG: 8611000 1.54384 2.62957 5.28332 2.46502 -3.02162 21.0531 4.81611 21.5467 8.40158 TIMING: 8611000 CPU: 22638.7, 0.00259239/step Wall: 22638.7, 0.00259239/step, 1.00023 hours remaining, 208.859375 MB of memory in use. ENERGY: 8611000 618.9725 1802.7088 1725.9197 104.1447 -212246.5360 18255.2696 0.0000 0.0000 34541.7907 -155197.7300 299.5643 -189739.5207 -155113.1863 299.3918 62.6463 95.8941 561349.6584 2.3470 2.3079 PRESSURE: 8612000 -215.27 45.415 29.045 45.4157 -78.4471 134.783 29.0442 134.783 46.5936 GPRESSURE: 8612000 -167.118 93.2087 -8.87307 49.192 -7.96124 130.731 -20.4347 76.963 23.1316 PRESSAVG: 8612000 -2.3781 -14.9776 -6.11589 -14.9775 0.0372825 22.6456 -6.11587 22.6457 -15.148 GPRESSAVG: 8612000 -2.4315 -14.9349 -6.22687 -15.2034 -0.0304009 22.9125 -6.18389 22.2245 -15.086 TIMING: 8612000 CPU: 22641.3, 0.00258304/step Wall: 22641.3, 0.00258304/step, 0.995904 hours remaining, 208.859375 MB of memory in use. ENERGY: 8612000 607.1820 1780.4104 1716.4141 86.9994 -212030.0075 18021.4946 0.0000 0.0000 34435.6019 -155381.9049 298.6434 -189817.5068 -155295.9671 298.9749 -82.3745 -50.6493 561169.0936 -5.8296 -5.8493 LDB: ============= START OF LOAD BALANCING ============== 22645.2 LDB: ============== END OF LOAD BALANCING =============== 22645.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22645.3 LDB: ============= START OF LOAD BALANCING ============== 22645.5 LDB: Largest compute 5796 load 0.021892 is 18.3% of average load 0.119782 LDB: Average compute 0.001321 is 1.1% of average load 0.119782 LDB: TIME 22645.5 LOAD: AVG 0.119782 MAX 0.164471 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.078 MB LDB: TIME 22645.5 LOAD: AVG 0.119782 MAX 0.164471 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.082 MB LDB: TIME 22645.5 LOAD: AVG 0.119782 MAX 0.164471 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.082 MB LDB: ============== END OF LOAD BALANCING =============== 22645.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22645.5 PRESSURE: 8613000 -24.3983 -50.4754 -143.391 -50.4751 -144.541 201.485 -143.391 201.485 -140.883 GPRESSURE: 8613000 4.33173 -88.8918 4.97722 -33.7676 -77.6801 148.964 -203.469 187.193 -144.05 PRESSAVG: 8613000 -19.1132 -34.228 -13.0345 -34.228 -9.5477 34.0254 -13.0345 34.0254 27.8241 GPRESSAVG: 8613000 -19.0708 -34.1007 -12.8227 -34.1607 -9.37679 33.7457 -12.8115 34.613 27.7839 TIMING: 8613000 CPU: 22643.9, 0.00258285/step Wall: 22643.9, 0.00258285/step, 0.995115 hours remaining, 208.804688 MB of memory in use. ENERGY: 8613000 573.8155 1807.9209 1718.3823 100.1169 -212962.0231 18284.9816 0.0000 0.0000 34626.2416 -155850.5643 300.2967 -190476.8060 -155753.0450 299.0085 -103.2740 -72.4661 561212.2716 -0.2790 -0.2212 PRESSURE: 8614000 236.407 18.1602 63.1998 18.16 203.465 -14.5036 63.1995 -14.5024 -273.193 GPRESSURE: 8614000 230.686 -27.9835 75.3925 -0.556262 225.503 39.6339 158.969 -58.5027 -187.056 PRESSAVG: 8614000 23.7599 2.72963 15.39 2.72962 -0.475921 -19.2157 15.39 -19.2156 -8.68767 GPRESSAVG: 8614000 23.8278 2.57106 15.2648 2.73319 -0.660155 -19.2233 15.3876 -19.4858 -8.69464 TIMING: 8614000 CPU: 22646.5, 0.00258437/step Wall: 22646.5, 0.00258437/step, 0.994981 hours remaining, 208.804688 MB of memory in use. ENERGY: 8614000 564.5877 1811.5450 1691.2021 105.6903 -212501.5518 18366.9689 0.0000 0.0000 34226.3129 -155735.2450 296.8283 -189961.5579 -155646.0108 298.4944 55.5598 89.7112 560303.2761 4.8654 4.8243 PRESSURE: 8615000 -6.61963 -12.5991 -66.9066 -12.5984 -86.1644 -8.95431 -66.9063 -8.95375 261.113 GPRESSURE: 8615000 47.7426 46.3093 -47.7974 -32.5271 -142.629 -42.4961 -29.437 0.755291 363.587 PRESSAVG: 8615000 -8.30617 19.2013 -5.87829 19.2013 9.00585 -12.3932 -5.8783 -12.3932 15.7029 GPRESSAVG: 8615000 -8.56073 19.4624 -6.82894 18.8467 9.32093 -12.1892 -5.64428 -12.7248 15.7595 TIMING: 8615000 CPU: 22649.1, 0.00258241/step Wall: 22649.1, 0.00258241/step, 0.993511 hours remaining, 208.804688 MB of memory in use. ENERGY: 8615000 603.9089 1786.3827 1724.0819 104.0114 -212619.8576 18444.3683 0.0000 0.0000 34245.0325 -155712.0719 296.9907 -189957.1045 -155624.1122 298.2207 56.1098 89.5669 561861.9274 5.4675 5.5066 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8615000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8615000 WRITING COORDINATES TO RESTART FILE AT STEP 8615000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8615000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8616000 -143.416 -67.0148 -63.375 -67.0156 -78.3115 -93.4198 -63.3756 -93.4204 -68.1899 GPRESSURE: 8616000 -105.891 12.2003 -46.7266 -73.9673 -35.7496 -138.837 -2.89983 -108.131 -45.9798 PRESSAVG: 8616000 -24.5914 23.3633 11.7367 23.3633 -5.53601 -5.94405 11.7367 -5.94413 26.8156 GPRESSAVG: 8616000 -24.239 23.0826 12.615 23.7579 -5.59775 -6.35802 11.5085 -5.4783 26.9405 TIMING: 8616000 CPU: 22651.7, 0.00265376/step Wall: 22651.7, 0.00265376/step, 1.02022 hours remaining, 208.929688 MB of memory in use. ENERGY: 8616000 602.5499 1770.0966 1692.3793 106.1685 -213164.6938 18405.4812 0.0000 0.0000 34254.1103 -156333.9079 297.0694 -190588.0182 -156236.6284 297.3382 -96.6392 -62.5401 561036.8583 -1.1039 -0.9654 LDB: ============= START OF LOAD BALANCING ============== 22655.7 LDB: ============== END OF LOAD BALANCING =============== 22655.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22655.7 LDB: ============= START OF LOAD BALANCING ============== 22655.9 LDB: Largest compute 5796 load 0.022118 is 18.5% of average load 0.119777 LDB: Average compute 0.001330 is 1.1% of average load 0.119777 LDB: TIME 22655.9 LOAD: AVG 0.119777 MAX 0.16279 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.484 MB LDB: TIME 22655.9 LOAD: AVG 0.119777 MAX 0.16279 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.555 MB LDB: TIME 22655.9 LOAD: AVG 0.119777 MAX 0.16279 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.555 MB LDB: ============== END OF LOAD BALANCING =============== 22655.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22655.9 PRESSURE: 8617000 -7.16879 218.346 -25.7494 218.345 194.531 -129.757 -25.7489 -129.756 -145.932 GPRESSURE: 8617000 74.6592 232.35 -33.2048 149.44 193.009 -128.676 80.3572 -78.7378 -124.942 PRESSAVG: 8617000 0.217853 -17.162 24.6888 -17.162 -5.71918 24.33 24.6888 24.33 9.82436 GPRESSAVG: 8617000 0.20158 -17.3058 24.6127 -16.8871 -5.45856 23.9732 24.4393 24.0367 9.68235 TIMING: 8617000 CPU: 22654.3, 0.00258983/step Wall: 22654.3, 0.00258983/step, 0.994926 hours remaining, 208.128906 MB of memory in use. ENERGY: 8617000 593.9881 1768.8316 1736.5654 110.2905 -212711.4576 18404.0518 0.0000 0.0000 34256.0632 -155841.6669 297.0863 -190097.7301 -155754.9967 297.2277 13.8099 47.5756 561003.8849 1.4410 1.4751 PRESSURE: 8618000 159.764 -102.536 2.3163 -102.537 44.4725 108.18 2.31555 108.181 -68.6764 GPRESSURE: 8618000 200.889 -199.936 -65.6762 -83.4988 103.543 36.986 -6.79862 88.6255 -58.7815 PRESSAVG: 8618000 7.05965 -16.7137 5.83015 -16.7137 13.6603 32.54 5.83015 32.54 -35.1327 GPRESSAVG: 8618000 6.8695 -16.5716 6.42989 -16.8257 13.4464 33.2129 5.57651 32.4184 -35.1479 TIMING: 8618000 CPU: 22656.9, 0.00258299/step Wall: 22656.9, 0.00258299/step, 0.991582 hours remaining, 208.128906 MB of memory in use. ENERGY: 8618000 556.9003 1768.9801 1724.1059 100.0424 -212648.7668 18391.2398 0.0000 0.0000 34318.3709 -155789.1275 297.6267 -190107.4984 -155695.9577 298.0794 45.1867 81.8836 561043.1469 -4.8043 -4.9440 PRESSURE: 8619000 -11.48 -63.4308 104.668 -63.4298 -97.9707 159.683 104.669 159.683 -167.978 GPRESSURE: 8619000 -0.349644 -20.4332 90.5756 -160.979 -67.9229 176.123 40.9041 124.248 -118.297 PRESSAVG: 8619000 -28.606 -24.7789 -6.50872 -24.7789 -22.4351 17.6695 -6.5087 17.6696 32.9483 GPRESSAVG: 8619000 -28.5517 -24.8719 -7.20261 -24.3627 -22.4702 17.061 -6.53041 17.715 32.7099 TIMING: 8619000 CPU: 22659.5, 0.00257976/step Wall: 22659.5, 0.00257976/step, 0.989625 hours remaining, 208.183594 MB of memory in use. ENERGY: 8619000 620.1368 1779.2654 1721.3339 96.8550 -212778.7510 18422.1212 0.0000 0.0000 34487.6398 -155651.3989 299.0947 -190139.0387 -155559.7011 298.2122 -92.4763 -62.1898 562249.8763 -6.0309 -6.1040 PRESSURE: 8620000 -50.7699 154.368 74.6673 154.366 60.4425 -57.5884 74.6667 -57.5895 137.612 GPRESSURE: 8620000 45.1637 74.5433 183.282 229.993 16.8521 -134.238 37.2785 20.3245 185.638 PRESSAVG: 8620000 3.6477 4.61833 11.6873 4.61836 -30.0679 -21.4021 11.6873 -21.4021 35.5048 GPRESSAVG: 8620000 3.90456 5.04963 12.0412 4.37543 -30.2757 -21.3482 11.9753 -21.1718 35.1599 TIMING: 8620000 CPU: 22662.1, 0.00257971/step Wall: 22662.1, 0.00257971/step, 0.988888 hours remaining, 208.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8620000 612.3862 1787.2659 1732.3889 101.3428 -212969.2771 18587.5362 0.0000 0.0000 34294.5138 -155853.8433 297.4198 -190148.3571 -155768.8866 298.2730 49.0950 82.5513 562138.3014 3.0282 2.9296 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8620000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8620000 WRITING COORDINATES TO RESTART FILE AT STEP 8620000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8620000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 22666 LDB: ============== END OF LOAD BALANCING =============== 22666 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22666 LDB: ============= START OF LOAD BALANCING ============== 22666.3 LDB: Largest compute 5839 load 0.020713 is 17.3% of average load 0.119753 LDB: Average compute 0.001324 is 1.1% of average load 0.119753 LDB: TIME 22666.3 LOAD: AVG 0.119753 MAX 0.164544 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.035 MB LDB: TIME 22666.3 LOAD: AVG 0.119753 MAX 0.164544 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.109 MB LDB: TIME 22666.3 LOAD: AVG 0.119753 MAX 0.164544 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.109 MB LDB: ============== END OF LOAD BALANCING =============== 22666.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22666.3 PRESSURE: 8621000 -154.556 -32.5774 -3.03665 -32.5768 52.9011 -22.7314 -3.03654 -22.7333 -33.352 GPRESSURE: 8621000 -77.8412 -58.7159 48.9525 -66.6065 46.2151 -45.652 26.176 -44.9721 -4.9132 PRESSAVG: 8621000 22.8808 20.6717 17.7899 20.6718 -14.67 -19.3234 17.7899 -19.3235 -4.34823 GPRESSAVG: 8621000 22.4264 20.6082 17.6969 20.6125 -14.6899 -19.2619 17.6577 -19.4132 -4.09101 TIMING: 8621000 CPU: 22664.7, 0.00260384/step Wall: 22664.7, 0.00260384/step, 0.997417 hours remaining, 207.523438 MB of memory in use. ENERGY: 8621000 610.9030 1820.0097 1725.0368 96.4678 -212868.1616 18331.7727 0.0000 0.0000 34600.8272 -155683.1445 300.0763 -190283.9717 -155593.6911 298.6628 -45.0022 -12.1798 560733.4104 1.2875 1.2152 PRESSURE: 8622000 30.5304 53.7634 65.4942 53.7641 198.215 -93.2666 65.494 -93.2672 -43.1459 GPRESSURE: 8622000 63.7385 101.973 104.642 76.7005 261.757 -71.1582 34.2093 -96.4272 -44.2949 PRESSAVG: 8622000 -3.47566 3.86631 26.7284 3.86633 30.7205 -21.4032 26.7284 -21.4032 -35.3289 GPRESSAVG: 8622000 -3.3561 4.02889 26.6379 3.72315 30.6559 -21.2904 26.5544 -21.1083 -35.2576 TIMING: 8622000 CPU: 22667.2, 0.00257497/step Wall: 22667.2, 0.00257497/step, 0.985641 hours remaining, 207.523438 MB of memory in use. ENERGY: 8622000 631.5786 1787.0527 1717.1852 109.7139 -212105.0594 18188.9699 0.0000 0.0000 34412.2385 -155258.3207 298.4408 -189670.5592 -155166.7053 299.0383 61.8664 93.7336 559678.7401 -2.6947 -2.6526 PRESSURE: 8623000 -344.961 97.9181 125.946 97.9199 -93.5256 105.811 125.946 105.811 -102.655 GPRESSURE: 8623000 -340.864 -35.5758 113.436 158.397 -34.3026 253.306 65.6059 42.6473 -59.7677 PRESSAVG: 8623000 -18.7211 -2.12901 0.674662 -2.12903 33.0341 -11.6674 0.674653 -11.6674 -22.5972 GPRESSAVG: 8623000 -18.6739 -1.9333 0.947733 -1.99199 33.0113 -11.6404 0.97235 -11.8802 -22.5934 TIMING: 8623000 CPU: 22669.8, 0.00258239/step Wall: 22669.8, 0.00258239/step, 0.987763 hours remaining, 207.523438 MB of memory in use. ENERGY: 8623000 623.3564 1835.5602 1739.0809 107.3120 -211877.0768 18112.6788 0.0000 0.0000 34453.8840 -155005.2043 298.8019 -189459.0884 -154918.3603 299.8323 -180.3806 -144.9781 562941.0559 -2.7614 -2.7520 PRESSURE: 8624000 -112.289 -178.622 -68.7959 -178.622 153.359 5.38263 -68.7952 5.38168 -86.2478 GPRESSURE: 8624000 -40.7493 -66.9752 -136.162 -160.795 130.856 20.1242 -45.5844 -30.9709 -57.1394 PRESSAVG: 8624000 4.61461 36.2219 -11.6884 36.222 -21.3647 -12.5697 -11.6884 -12.5697 31.6396 GPRESSAVG: 8624000 4.68451 35.9431 -11.2784 36.3619 -21.2495 -12.715 -12.1209 -12.6313 31.3745 TIMING: 8624000 CPU: 22672.4, 0.00258724/step Wall: 22672.4, 0.00258724/step, 0.9889 hours remaining, 207.523438 MB of memory in use. ENERGY: 8624000 569.9050 1770.6584 1750.4699 107.8030 -212116.8842 18191.5589 0.0000 0.0000 34431.1575 -155295.3314 298.6049 -189726.4889 -155201.6523 299.4583 -15.0595 10.9891 562703.6428 4.9632 4.9365 LDB: ============= START OF LOAD BALANCING ============== 22676.3 LDB: ============== END OF LOAD BALANCING =============== 22676.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22676.3 LDB: ============= START OF LOAD BALANCING ============== 22676.6 LDB: Largest compute 5796 load 0.021808 is 18.2% of average load 0.119719 LDB: Average compute 0.001327 is 1.1% of average load 0.119719 LDB: TIME 22676.6 LOAD: AVG 0.119719 MAX 0.166961 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.293 MB LDB: TIME 22676.6 LOAD: AVG 0.119719 MAX 0.166961 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.297 MB LDB: TIME 22676.6 LOAD: AVG 0.119719 MAX 0.166961 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.297 MB LDB: ============== END OF LOAD BALANCING =============== 22676.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22676.6 PRESSURE: 8625000 -464.176 -128.497 79.1914 -128.497 -444.824 187.03 79.1927 187.03 -236.259 GPRESSURE: 8625000 -412.134 -211.662 44.7518 -125.112 -402.897 95.295 87.5673 260.275 -229.899 PRESSAVG: 8625000 29.548 -9.09576 -17.9788 -9.09575 -19.3665 17.8202 -17.9788 17.8203 3.47463 GPRESSAVG: 8625000 29.4311 -9.10855 -18.7765 -9.51335 -19.1461 17.9914 -17.4792 17.7138 3.67007 TIMING: 8625000 CPU: 22675, 0.00261248/step Wall: 22675, 0.00261248/step, 0.997824 hours remaining, 206.445312 MB of memory in use. ENERGY: 8625000 583.2837 1773.5472 1737.2491 99.1002 -211624.0024 17746.9184 0.0000 0.0000 34418.4601 -155265.4437 298.4947 -189683.9038 -155168.0405 299.2462 -381.7530 -348.3101 562964.8109 4.5521 4.6517 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8625000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8625000 WRITING COORDINATES TO RESTART FILE AT STEP 8625000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8625000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8626000 27.5529 -10.1683 16.1283 -10.168 62.2228 82.3412 16.1277 82.3425 168.794 GPRESSURE: 8626000 102.72 -59.0412 -5.85047 -91.5907 106.503 42.3299 36.2565 55.4943 148.308 PRESSAVG: 8626000 8.16693 -7.50889 8.96705 -7.50887 30.0982 1.7412 8.96709 1.74123 -33.5207 GPRESSAVG: 8626000 8.80326 -7.19572 9.42199 -7.33073 29.9555 2.09057 8.54275 1.76103 -33.7828 TIMING: 8626000 CPU: 22677.6, 0.00260249/step Wall: 22677.6, 0.00260249/step, 0.993285 hours remaining, 206.445312 MB of memory in use. ENERGY: 8626000 584.5006 1863.9470 1728.2632 96.9888 -212558.0845 18563.7238 0.0000 0.0000 34533.7666 -155186.8945 299.4947 -189720.6611 -155091.2405 299.4306 86.1900 119.1772 563275.0332 1.5815 1.6587 PRESSURE: 8627000 105.569 -75.7369 201.257 -75.7366 -220.587 -119.027 201.258 -119.025 90.1072 GPRESSURE: 8627000 137.607 3.3381 140.098 -149.255 -169.355 -94.933 197.947 -82.0433 116.05 PRESSAVG: 8627000 6.3671 4.17041 6.54146 4.17039 -13.277 1.66468 6.54143 1.66469 1.9733 GPRESSAVG: 8627000 6.23625 4.24138 6.38391 4.26098 -12.9046 1.42065 6.75482 2.08941 1.80848 TIMING: 8627000 CPU: 22680.2, 0.00257857/step Wall: 22680.2, 0.00257857/step, 0.983437 hours remaining, 206.679688 MB of memory in use. ENERGY: 8627000 613.4362 1799.6183 1733.0302 98.2850 -211666.4221 18042.0497 0.0000 0.0000 34474.1851 -154905.8176 298.9780 -189380.0027 -154818.8869 299.8728 -8.3037 28.1005 560788.3301 -1.6455 -1.6199 PRESSURE: 8628000 80.3575 106.771 -122.673 106.771 111.263 -21.3538 -122.673 -21.3527 70.2634 GPRESSURE: 8628000 127.565 162.127 -118.655 149.646 155.091 26.2662 -83.5823 -8.40944 72.9706 PRESSAVG: 8628000 21.0212 -6.7052 3.5042 -6.70514 -10.575 -18.284 3.50422 -18.284 -3.47295 GPRESSAVG: 8628000 20.7814 -7.14997 3.61178 -6.7126 -10.7661 -18.2926 3.383 -18.5553 -3.21803 TIMING: 8628000 CPU: 22682.8, 0.0025724/step Wall: 22682.8, 0.0025724/step, 0.98037 hours remaining, 206.679688 MB of memory in use. ENERGY: 8628000 608.1420 1839.7511 1730.2089 97.0254 -212557.2477 18533.0763 0.0000 0.0000 34592.0577 -155156.9864 300.0003 -189749.0441 -155056.9229 300.2803 87.2946 118.5421 562013.4677 2.3244 2.2657 LDB: ============= START OF LOAD BALANCING ============== 22686.7 LDB: ============== END OF LOAD BALANCING =============== 22686.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22686.7 LDB: ============= START OF LOAD BALANCING ============== 22687 LDB: Largest compute 5839 load 0.021667 is 18.1% of average load 0.119734 LDB: Average compute 0.001328 is 1.1% of average load 0.119734 LDB: TIME 22687 LOAD: AVG 0.119734 MAX 0.165091 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.07 MB LDB: TIME 22687 LOAD: AVG 0.119734 MAX 0.165091 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.273 MB LDB: TIME 22687 LOAD: AVG 0.119734 MAX 0.165091 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.273 MB LDB: ============== END OF LOAD BALANCING =============== 22687 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22687 PRESSURE: 8629000 16.9373 -31.7333 -95.1019 -31.7324 103.69 -23.7834 -95.1017 -23.7825 -7.66889 GPRESSURE: 8629000 -41.8727 -183.38 -74.726 53.8 203.5 -88.9223 -133.252 62.8485 42.8442 PRESSAVG: 8629000 -8.55789 -7.40254 4.44359 -7.40254 32.2054 -15.5449 4.44355 -15.5449 -7.60764 GPRESSAVG: 8629000 -8.51807 -7.25681 4.5132 -6.92811 32.2751 -15.5806 4.63274 -15.8428 -7.82138 TIMING: 8629000 CPU: 22685.4, 0.00259692/step Wall: 22685.4, 0.00259692/step, 0.988995 hours remaining, 208.660156 MB of memory in use. ENERGY: 8629000 585.8864 1849.9261 1710.7749 99.1174 -212064.4618 18179.5331 0.0000 0.0000 34341.1319 -155298.0921 297.8241 -189639.2240 -155208.2129 299.4678 37.6528 68.1570 562274.4994 5.3466 5.3119 PRESSURE: 8630000 -55.0561 41.5363 7.3062 41.5349 -270.814 60.5552 7.30505 60.5547 -138.06 GPRESSURE: 8630000 -24.1041 88.0981 33.3158 129.66 -229.589 -0.630146 -47.952 71.4802 -115.693 PRESSAVG: 8630000 -5.01559 -11.2741 -1.96617 -11.2741 -15.9702 -26.8555 -1.96619 -26.8555 26.0603 GPRESSAVG: 8630000 -4.74857 -10.8027 -1.99512 -12.0455 -16.2846 -26.6959 -2.04817 -26.6997 26.0316 TIMING: 8630000 CPU: 22687.9, 0.00257624/step Wall: 22687.9, 0.00257624/step, 0.980402 hours remaining, 208.660156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8630000 614.3981 1793.6985 1698.6076 110.7192 -212391.2736 18256.9442 0.0000 0.0000 34572.6755 -155344.2306 299.8322 -189916.9061 -155248.3749 299.3277 -154.6433 -123.1288 561766.2175 1.6915 1.6661 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8630000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8630000 WRITING COORDINATES TO RESTART FILE AT STEP 8630000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8630000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8631000 138.689 -19.351 51.6903 -19.352 193.602 -33.3669 51.6907 -33.3688 5.59356 GPRESSURE: 8631000 148.485 38.5532 75.5235 -23.9733 254.092 -36.9582 27.0255 19.1685 33.9489 PRESSAVG: 8631000 -30.5652 -21.4296 2.31659 -21.4296 -7.75179 3.79188 2.31664 3.79188 33.5845 GPRESSAVG: 8631000 -30.3416 -22.0807 2.37961 -20.9581 -8.04556 3.52963 2.16307 3.74534 33.728 TIMING: 8631000 CPU: 22690.6, 0.00266384/step Wall: 22690.6, 0.00266384/step, 1.013 hours remaining, 208.660156 MB of memory in use. ENERGY: 8631000 576.6515 1779.4084 1701.8891 113.8979 -212745.6527 18500.7182 0.0000 0.0000 34385.5783 -155687.5092 298.2096 -190073.0875 -155586.6754 298.7560 112.6281 145.5087 561221.5115 -1.5775 -1.5531 PRESSURE: 8632000 -206.423 -31.9176 99.0442 -31.9176 -238.921 -60.4413 99.0437 -60.4438 -216.464 GPRESSURE: 8632000 -166.5 23.4252 85.5176 -0.995555 -231.327 -97.2721 91.2837 62.795 -172.651 PRESSAVG: 8632000 6.82134 -0.742566 -23.0675 -0.742599 -17.8415 26.5135 -23.0675 26.5134 6.87274 GPRESSAVG: 8632000 6.44393 0.00176179 -23.2687 -1.10074 -17.5924 26.6178 -23.1199 26.3851 6.8913 TIMING: 8632000 CPU: 22693.2, 0.00256772/step Wall: 22693.2, 0.00256772/step, 0.975735 hours remaining, 208.660156 MB of memory in use. ENERGY: 8632000 646.9669 1746.6295 1746.8428 100.9888 -212051.2678 17940.2515 0.0000 0.0000 34531.8051 -155337.7832 299.4777 -189869.5882 -155243.8568 298.3601 -220.6030 -190.1594 563615.0911 -1.3825 -1.4191 LDB: ============= START OF LOAD BALANCING ============== 22697.1 LDB: ============== END OF LOAD BALANCING =============== 22697.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22697.1 LDB: ============= START OF LOAD BALANCING ============== 22697.4 LDB: Largest compute 5839 load 0.020589 is 17.2% of average load 0.119763 LDB: Average compute 0.001330 is 1.1% of average load 0.119763 LDB: TIME 22697.4 LOAD: AVG 0.119763 MAX 0.164194 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.613 MB LDB: TIME 22697.4 LOAD: AVG 0.119763 MAX 0.164194 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.613 MB LDB: TIME 22697.4 LOAD: AVG 0.119763 MAX 0.164194 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.613 MB LDB: ============== END OF LOAD BALANCING =============== 22697.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22697.4 PRESSURE: 8633000 50.7123 46.6533 21.0228 46.6524 39.2522 -100.707 21.0224 -100.706 130.6 GPRESSURE: 8633000 103.651 -3.62196 -0.051257 98.2051 19.9389 -74.8689 55.1676 -209.594 182.55 PRESSAVG: 8633000 4.58836 -9.84011 24.0432 -9.84013 -5.409 -12.0982 24.0432 -12.0982 10.0915 GPRESSAVG: 8633000 4.45142 -9.96185 23.635 -10.0233 -5.11474 -12.2223 24.4174 -11.9764 10.0818 TIMING: 8633000 CPU: 22695.8, 0.0026001/step Wall: 22695.8, 0.0026001/step, 0.987315 hours remaining, 209.925781 MB of memory in use. ENERGY: 8633000 613.5511 1809.8630 1702.7068 108.5564 -212357.1883 18429.2536 0.0000 0.0000 34529.2157 -155164.0417 299.4553 -189693.2574 -155067.0120 299.7667 73.5214 102.0464 561469.2773 3.0903 3.1395 PRESSURE: 8634000 158.12 33.9627 -24.4292 33.9636 13.7496 45.2297 -24.4285 45.2319 197.796 GPRESSURE: 8634000 212.813 70.2654 -36.8454 24.2709 45.2951 81.2104 -2.58448 -40.1994 212.709 PRESSAVG: 8634000 32.5592 26.279 -20.968 26.2789 10.1821 -38.4074 -20.968 -38.4074 -12.4892 GPRESSAVG: 8634000 32.7266 26.2766 -20.9915 26.801 10.0351 -38.6412 -21.0651 -38.4924 -12.5047 TIMING: 8634000 CPU: 22698.4, 0.00257322/step Wall: 22698.4, 0.00257322/step, 0.976393 hours remaining, 209.996094 MB of memory in use. ENERGY: 8634000 618.3527 1791.0431 1740.6624 99.0368 -212672.3472 18457.6549 0.0000 0.0000 34551.9857 -155413.6117 299.6527 -189965.5973 -155325.5750 299.5717 123.2219 156.9388 560847.7167 10.0840 10.0857 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8635000 WRITING COORDINATES TO RESTART FILE AT STEP 8635000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8635000 -307.124 -85.3904 36.5529 -85.3907 -118.247 -40.6589 36.5524 -40.659 -119.546 GPRESSURE: 8635000 -254.552 -109.871 50.6726 -24.0596 -130.949 -110.62 75.5973 3.75262 -72.8214 PRESSAVG: 8635000 19.3235 -1.88643 -4.79026 -1.88637 -34.7271 -33.0876 -4.7903 -33.0876 14.9591 GPRESSAVG: 8635000 18.9039 -1.91529 -4.58827 -1.68719 -35.0225 -32.7634 -5.01051 -32.7284 15.35 TIMING: 8635000 CPU: 22700.9, 0.0025851/step Wall: 22700.9, 0.0025851/step, 0.980183 hours remaining, 209.996094 MB of memory in use. ENERGY: 8635000 608.5263 1812.3737 1708.8773 96.1611 -211783.4528 17759.1673 0.0000 0.0000 34530.0942 -155268.2529 299.4629 -189798.3471 -155179.9146 299.3004 -181.6393 -152.7740 560448.9688 -0.1481 -0.2562 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8635000 WRITING VELOCITIES TO RESTART FILE AT STEP 8635000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8636000 -186.741 -58.0784 -27.6101 -58.0777 -55.0109 -151.46 -27.6106 -151.459 -106.742 GPRESSURE: 8636000 -161.715 -123.049 -4.15388 -119.639 45.9392 -142.206 -47.9068 -163.855 -129.438 PRESSAVG: 8636000 -19.7487 -22.971 5.21223 -22.971 18.9426 6.0834 5.21223 6.08338 -7.70103 GPRESSAVG: 8636000 -19.6178 -22.9048 4.8759 -23.499 19.3091 6.10818 5.08979 6.09427 -8.14167 TIMING: 8636000 CPU: 22703.5, 0.00259403/step Wall: 22703.5, 0.00259403/step, 0.982848 hours remaining, 209.996094 MB of memory in use. ENERGY: 8636000 598.9945 1764.9494 1719.3571 95.5760 -212483.7049 18346.7093 0.0000 0.0000 34538.9197 -155419.1989 299.5394 -189958.1186 -155331.1855 299.2892 -116.1648 -81.7378 562072.7791 -2.8357 -2.8168 LDB: ============= START OF LOAD BALANCING ============== 22707.5 LDB: ============== END OF LOAD BALANCING =============== 22707.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22707.5 LDB: ============= START OF LOAD BALANCING ============== 22707.7 LDB: Largest compute 5839 load 0.020749 is 17.3% of average load 0.119777 LDB: Average compute 0.001331 is 1.1% of average load 0.119777 LDB: TIME 22707.7 LOAD: AVG 0.119777 MAX 0.165597 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.273 MB LDB: TIME 22707.7 LOAD: AVG 0.119777 MAX 0.165597 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.418 MB LDB: TIME 22707.7 LOAD: AVG 0.119777 MAX 0.165597 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.418 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22707.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22707.7 PRESSURE: 8637000 -96.3438 50.3217 -96.4523 50.3214 -130.122 -124.915 -96.4525 -124.915 -120.475 GPRESSURE: 8637000 -57.5108 -9.03367 -42.7443 98.3042 -131.176 -116.629 -152.302 -28.5785 -58.1743 PRESSAVG: 8637000 9.50536 22.4598 14.77 22.4598 -15.556 -10.615 14.7699 -10.615 20.0277 GPRESSAVG: 8637000 9.40251 22.657 14.7656 22.0677 -15.7695 -10.8868 14.7137 -10.2642 20.1804 TIMING: 8637000 CPU: 22706.1, 0.00258634/step Wall: 22706.1, 0.00258634/step, 0.979215 hours remaining, 209.816406 MB of memory in use. ENERGY: 8637000 585.1767 1804.1038 1713.5462 102.2139 -212070.3403 18067.5706 0.0000 0.0000 34575.8096 -155221.9194 299.8594 -189797.7290 -155127.3918 299.1955 -115.6468 -82.2872 562851.5268 4.6590 4.6045 PRESSURE: 8638000 207.449 84.9014 -1.92275 84.9006 162.125 -133.563 -1.92226 -133.564 183.971 GPRESSURE: 8638000 282.506 181.833 1.71932 85.789 167.274 -168.873 40.154 -143.645 206.885 PRESSAVG: 8638000 -7.82633 -14.9759 23.2793 -14.9759 1.57394 7.99124 23.2793 7.99122 -6.48804 GPRESSAVG: 8638000 -8.13537 -15.1126 22.6309 -14.78 1.4283 8.31575 23.8353 7.33434 -6.23583 TIMING: 8638000 CPU: 22708.7, 0.00257896/step Wall: 22708.7, 0.00257896/step, 0.975707 hours remaining, 210.019531 MB of memory in use. ENERGY: 8638000 582.0828 1819.3526 1704.1048 97.8046 -212550.6266 18466.1136 0.0000 0.0000 34593.4566 -155287.7116 300.0124 -189881.1683 -155194.2861 299.0452 184.5149 218.8883 559424.0992 -4.2468 -4.3143 PRESSURE: 8639000 -34.5713 89.7516 37.1417 89.7535 -61.3004 55.2042 37.1406 55.2039 176.128 GPRESSURE: 8639000 34.2666 31.2074 -31.8635 133.165 -31.0028 166.571 80.1369 -5.27266 179.131 PRESSAVG: 8639000 13.0359 9.70259 -10.3622 9.70263 -12.9713 20.7906 -10.3622 20.7906 5.73146 GPRESSAVG: 8639000 13.3269 9.19592 -10.0297 9.77091 -13.0464 21.0047 -10.3662 20.7458 5.59297 TIMING: 8639000 CPU: 22711.3, 0.00257092/step Wall: 22711.3, 0.00257092/step, 0.971951 hours remaining, 210.019531 MB of memory in use. ENERGY: 8639000 603.8257 1776.8358 1706.7831 99.2904 -212569.7233 18485.0170 0.0000 0.0000 34346.9519 -155551.0194 297.8746 -189897.9713 -155459.9460 298.6166 26.7520 60.7984 563477.8667 1.9320 1.9578 PRESSURE: 8640000 68.1829 -137.188 -118.35 -137.188 123.696 -319.539 -118.351 -319.538 -274.583 GPRESSURE: 8640000 121.008 -159.317 -117.039 -85.261 120.526 -221.464 -66.4616 -375.418 -235.691 PRESSAVG: 8640000 6.85709 29.5417 3.43595 29.5416 21.8676 -23.7711 3.43598 -23.7711 -11.4466 GPRESSAVG: 8640000 6.6749 29.8041 3.73605 29.2858 22.072 -23.8725 2.86616 -23.9948 -11.2794 TIMING: 8640000 CPU: 22713.8, 0.00257731/step Wall: 22713.8, 0.00257731/step, 0.973652 hours remaining, 210.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8640000 599.4256 1792.2236 1726.6471 108.5946 -212813.0050 18370.7182 0.0000 0.0000 34520.3232 -155695.0727 299.3781 -190215.3959 -155598.9773 298.8989 -27.5680 1.9476 561799.7957 5.7594 5.8225 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8640000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8640000 WRITING COORDINATES TO RESTART FILE AT STEP 8640000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8640000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 22717.8 LDB: ============== END OF LOAD BALANCING =============== 22717.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22717.8 LDB: ============= START OF LOAD BALANCING ============== 22718.1 LDB: Largest compute 5839 load 0.020665 is 17.2% of average load 0.119827 LDB: Average compute 0.001327 is 1.1% of average load 0.119827 LDB: TIME 22718.1 LOAD: AVG 0.119827 MAX 0.164046 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.047 MB LDB: TIME 22718.1 LOAD: AVG 0.119827 MAX 0.164046 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.047 MB LDB: TIME 22718.1 LOAD: AVG 0.119827 MAX 0.164046 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.047 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22718.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22718.1 PRESSURE: 8641000 149.321 -153.722 -22.0189 -153.723 -138.67 111.188 -22.0191 111.188 6.41067 GPRESSURE: 8641000 174.406 -151.195 -33.3511 -222.48 -75.8081 171.521 57.5415 52.3559 7.89178 PRESSAVG: 8641000 28.4879 -4.77536 -16.0636 -4.7754 21.816 -2.28374 -16.0636 -2.28367 -46.2927 GPRESSAVG: 8641000 28.8218 -4.52532 -16.1895 -4.17914 22.0678 -2.42354 -16.138 -1.81442 -46.5065 TIMING: 8641000 CPU: 22716.4, 0.00260418/step Wall: 22716.4, 0.00260418/step, 0.983078 hours remaining, 208.386719 MB of memory in use. ENERGY: 8641000 615.9186 1792.9811 1699.9255 108.0769 -212855.1651 18401.8577 0.0000 0.0000 34366.5500 -155869.8553 298.0445 -190236.4053 -155778.7943 298.3129 5.6875 35.4967 560410.2727 1.3371 1.4610 PRESSURE: 8642000 103.59 -6.19092 -2.25636 -6.19218 -209.252 -52.0361 -2.25769 -52.0336 -22.4587 GPRESSURE: 8642000 139.579 44.7496 114.027 -94.2893 -162.514 -69.8514 -44.3154 10.0555 0.289712 PRESSAVG: 8642000 1.57382 6.25788 11.6815 6.25786 12.4647 -2.28525 11.6815 -2.28524 -18.4401 GPRESSAVG: 8642000 1.41506 6.28672 11.5437 5.8716 12.357 -1.92171 11.9738 -2.78685 -18.1448 TIMING: 8642000 CPU: 22719, 0.00257632/step Wall: 22719, 0.00257632/step, 0.971846 hours remaining, 208.601562 MB of memory in use. ENERGY: 8642000 620.6574 1824.8652 1692.3778 96.1795 -213008.2301 18429.1915 0.0000 0.0000 34334.7308 -156010.2278 297.7686 -190344.9587 -155919.3192 296.9055 -42.7069 -7.5484 560843.0005 -1.4672 -1.4576 PRESSURE: 8643000 -104.671 -0.177283 -109.551 -0.177053 33.0301 216.428 -109.55 216.428 -61.7118 GPRESSURE: 8643000 -4.7787 -42.2264 -148.366 124.904 37.5472 190.815 -93.6362 219.228 -51.9041 PRESSAVG: 8643000 -15.542 -26.7193 -32.4917 -26.7193 20.0457 -0.420903 -32.4917 -0.42092 -8.81233 GPRESSAVG: 8643000 -15.4986 -26.8321 -32.493 -26.9294 19.6568 -0.968012 -32.502 -0.266581 -8.67535 TIMING: 8643000 CPU: 22721.6, 0.00257296/step Wall: 22721.6, 0.00257296/step, 0.969862 hours remaining, 208.601562 MB of memory in use. ENERGY: 8643000 599.9025 1769.9146 1722.7953 110.8630 -212397.5348 18182.4667 0.0000 0.0000 34520.5064 -155491.0863 299.3797 -190011.5927 -155399.6072 298.1151 -44.4509 -6.3785 561006.5452 -1.4362 -1.5057 PRESSURE: 8644000 -103.474 51.6883 122.511 51.6874 -327.342 3.03317 122.51 3.03371 -191.39 GPRESSURE: 8644000 -103.195 7.03036 79.1046 68.9393 -281.694 -4.46008 138.932 26.3408 -147.84 PRESSAVG: 8644000 4.24374 -9.87011 -24.5651 -9.8701 -17.7512 -2.41089 -24.565 -2.4109 7.64473 GPRESSAVG: 8644000 3.8389 -10.2164 -24.1067 -9.31576 -17.6381 -2.58771 -24.8358 -2.07993 7.60358 TIMING: 8644000 CPU: 22724.2, 0.00256898/step Wall: 22724.2, 0.00256898/step, 0.96765 hours remaining, 208.601562 MB of memory in use. ENERGY: 8644000 587.9520 1843.1238 1708.8146 91.7820 -212235.7080 17902.9332 0.0000 0.0000 34452.0734 -155649.0291 298.7862 -190101.1024 -155554.1351 299.2421 -207.4020 -177.5765 561738.7406 -1.9542 -2.0652 LDB: ============= START OF LOAD BALANCING ============== 22728.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 22728.1 LDB: =============== DONE WITH MIGRATION ================ 22728.1 LDB: ============= START OF LOAD BALANCING ============== 22728.4 LDB: Largest compute 5839 load 0.020297 is 17.0% of average load 0.119733 LDB: Average compute 0.001328 is 1.1% of average load 0.119733 LDB: TIME 22728.4 LOAD: AVG 0.119733 MAX 0.16557 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.656 MB LDB: TIME 22728.4 LOAD: AVG 0.119733 MAX 0.16557 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.727 MB LDB: TIME 22728.4 LOAD: AVG 0.119733 MAX 0.16557 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.727 MB LDB: ============== END OF LOAD BALANCING =============== 22728.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22728.4 PRESSURE: 8645000 -53.1619 -120.183 -25.0658 -120.183 -37.2467 -21.4834 -25.0657 -21.4839 -140.396 GPRESSURE: 8645000 -69.7812 -115.394 -92.0391 -117.176 23.724 -17.5432 57.5708 -48.2729 -80.1863 PRESSAVG: 8645000 2.33268 -3.06922 -6.79193 -3.06926 8.6132 10.6564 -6.79193 10.6564 -2.81711 GPRESSAVG: 8645000 2.26578 -2.93165 -7.08667 -3.39689 8.53428 10.832 -6.66533 10.3072 -2.62825 TIMING: 8645000 CPU: 22726.8, 0.00258866/step Wall: 22726.8, 0.00258866/step, 0.974343 hours remaining, 208.328125 MB of memory in use. ENERGY: 8645000 633.8591 1795.7244 1702.5962 98.0587 -212536.0872 18323.1900 0.0000 0.0000 34323.8893 -155658.7696 297.6746 -189982.6588 -155573.6144 298.3740 -76.9349 -42.0812 563248.5433 2.7096 2.7239 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8645000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8645000 WRITING COORDINATES TO RESTART FILE AT STEP 8645000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8645000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8646000 171.813 -64.8361 -92.1418 -64.8362 -6.14092 21.3518 -92.1424 21.3523 -46.9013 GPRESSURE: 8646000 204.324 -54.0257 -96.7879 -43.6212 24.4136 115.921 -45.3525 -6.95866 -17.2149 PRESSAVG: 8646000 21.744 -8.06469 -8.66183 -8.0647 16.2087 1.61471 -8.66184 1.61476 -33.0096 GPRESSAVG: 8646000 21.7442 -7.99466 -9.14189 -8.13761 16.3473 1.88892 -8.59003 1.57342 -32.9841 TIMING: 8646000 CPU: 22729.4, 0.00266768/step Wall: 22729.4, 0.00266768/step, 1.00334 hours remaining, 208.656250 MB of memory in use. ENERGY: 8646000 603.4341 1786.3353 1721.6530 105.5660 -212673.1496 18398.4059 0.0000 0.0000 34190.5641 -155867.1913 296.5183 -190057.7553 -155785.7179 298.2699 39.5903 70.5076 560930.5783 1.6477 1.7025 PRESSURE: 8647000 21.0349 -5.16686 12.886 -5.16826 -15.9095 -206.523 12.8861 -206.523 -225.377 GPRESSURE: 8647000 83.3848 -48.0959 -56.5513 -8.34566 -11.6304 -202.182 135.329 -200.471 -192.048 PRESSAVG: 8647000 -11.716 -25.1482 -4.88251 -25.1482 24.0479 -12.5846 -4.88247 -12.5846 -8.70496 GPRESSAVG: 8647000 -11.5637 -25.3837 -4.55182 -25.2673 24.0679 -12.5244 -4.99682 -12.4327 -8.93757 TIMING: 8647000 CPU: 22732, 0.00256981/step Wall: 22732, 0.00256981/step, 0.965819 hours remaining, 208.843750 MB of memory in use. ENERGY: 8647000 625.9054 1784.5023 1699.4755 103.0335 -212411.8429 18183.1118 0.0000 0.0000 34413.2406 -155602.5738 298.4495 -190015.8144 -155514.0689 298.0248 -73.4172 -40.0980 562057.9220 1.2090 1.1889 PRESSURE: 8648000 306.866 201.559 -248.698 201.56 77.3005 -124.093 -248.699 -124.094 348.367 GPRESSURE: 8648000 312.693 122.814 -200.273 240.879 123.057 -11.5239 -227.954 -108.552 383.193 PRESSAVG: 8648000 -7.80612 0.627363 -52.0763 0.627345 -20.4378 -9.74311 -52.0763 -9.74312 29.3857 GPRESSAVG: 8648000 -7.69255 0.642832 -52.1053 0.737208 -20.6009 -9.79098 -51.9577 -9.72756 29.4576 TIMING: 8648000 CPU: 22734.6, 0.00256801/step Wall: 22734.6, 0.00256801/step, 0.96443 hours remaining, 208.859375 MB of memory in use. ENERGY: 8648000 595.0523 1797.7621 1721.6279 104.8253 -212676.1142 18681.6862 0.0000 0.0000 34211.4346 -155563.7257 296.6993 -189775.1603 -155464.1374 297.9534 244.1780 272.9812 560481.3106 0.3806 0.3880 LDB: ============= START OF LOAD BALANCING ============== 22738.5 LDB: ============== END OF LOAD BALANCING =============== 22738.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22738.5 LDB: ============= START OF LOAD BALANCING ============== 22738.7 LDB: Largest compute 5796 load 0.020999 is 17.5% of average load 0.119761 LDB: Average compute 0.001329 is 1.1% of average load 0.119761 LDB: TIME 22738.7 LOAD: AVG 0.119761 MAX 0.162335 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.195 MB LDB: TIME 22738.7 LOAD: AVG 0.119761 MAX 0.162335 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.402 MB LDB: TIME 22738.7 LOAD: AVG 0.119761 MAX 0.162335 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.402 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22738.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22738.7 PRESSURE: 8649000 158.951 -85.8312 40.5156 -85.8319 -351.109 127.283 40.5149 127.284 209.758 GPRESSURE: 8649000 204.294 -33.9609 57.3547 -117.624 -290.301 138.733 8.76071 67.6759 197.543 PRESSAVG: 8649000 -24.0534 -10.3262 2.6526 -10.3262 -21.0488 36.009 2.65258 36.009 57.941 GPRESSAVG: 8649000 -24.0976 -10.1804 2.60534 -10.5407 -21.1798 35.6131 2.33664 36.0327 58.0207 TIMING: 8649000 CPU: 22737.1, 0.00257526/step Wall: 22737.1, 0.00257526/step, 0.966439 hours remaining, 208.328125 MB of memory in use. ENERGY: 8649000 586.2970 1768.4172 1726.8465 105.7834 -212226.9258 18278.9437 0.0000 0.0000 34155.9638 -155604.6741 296.2182 -189760.6380 -155512.9106 298.5954 5.8666 37.1789 559555.3826 4.2796 4.2478 PRESSURE: 8650000 -279.924 70.6135 -15.8057 70.6142 46.086 48.8087 -15.8053 48.8099 -179.74 GPRESSURE: 8650000 -303.706 97.8793 -32.9412 -43.0275 122.135 67.7922 -43.8948 31.5907 -140.417 PRESSAVG: 8650000 -0.595041 31.2365 18.3856 31.2365 -28.9669 -8.59131 18.3856 -8.59131 19.4823 GPRESSAVG: 8650000 -0.654807 30.7865 18.6728 31.6884 -29.0172 -7.89571 18.3858 -8.63036 19.6359 TIMING: 8650000 CPU: 22739.7, 0.0025646/step Wall: 22739.7, 0.0025646/step, 0.961723 hours remaining, 208.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8650000 658.7302 1804.4025 1690.0020 85.7227 -212254.8379 18048.1321 0.0000 0.0000 34632.6214 -155335.2269 300.3521 -189967.8484 -155236.6247 299.0128 -137.8591 -107.3293 561687.2163 -3.3599 -3.3454 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8650000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8650000 WRITING COORDINATES TO RESTART FILE AT STEP 8650000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8650000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8651000 -1.36932 -21.3508 80.1243 -21.3519 100.969 -42.671 80.1257 -42.6717 -85.084 GPRESSURE: 8651000 50.5128 -57.0076 -13.4939 1.37688 93.4675 39.4328 92.4944 -40.9852 -15.1032 PRESSAVG: 8651000 20.4881 -61.8792 3.71259 -61.8792 8.70525 -9.93226 3.71259 -9.93224 -32.8199 GPRESSAVG: 8651000 20.5057 -61.8944 3.54121 -61.9824 8.92946 -9.78819 3.89009 -10.1317 -32.8759 TIMING: 8651000 CPU: 22742.3, 0.00258672/step Wall: 22742.3, 0.00258672/step, 0.969303 hours remaining, 208.597656 MB of memory in use. ENERGY: 8651000 645.9833 1768.5793 1709.7450 100.8105 -212449.2597 18301.8298 0.0000 0.0000 34460.1391 -155462.1726 298.8562 -189922.3117 -155372.3184 299.2591 4.8385 42.9591 561148.3348 -1.2088 -1.1469 PRESSURE: 8652000 -272.025 -91.3507 45.685 -91.3497 -77.0798 -134.113 45.6847 -134.112 -164.619 GPRESSURE: 8652000 -296.261 -75.5879 33.348 -109.982 1.08981 -91.2104 73.3739 -89.0025 -113.742 PRESSAVG: 8652000 -20.1255 8.70825 -8.90783 8.70822 46.2542 18.6465 -8.90782 18.6465 -8.61102 GPRESSAVG: 8652000 -20.1748 9.09454 -9.09992 8.19752 46.1156 18.5604 -9.17552 18.5361 -8.49468 TIMING: 8652000 CPU: 22744.9, 0.00257824/step Wall: 22744.9, 0.00257824/step, 0.965409 hours remaining, 208.597656 MB of memory in use. ENERGY: 8652000 642.2411 1772.4905 1711.4692 103.3351 -211939.9875 17935.5946 0.0000 0.0000 34533.5895 -155241.2675 299.4932 -189774.8570 -155145.4144 299.4458 -171.2410 -136.3046 561554.4044 5.8392 5.8154 LDB: ============= START OF LOAD BALANCING ============== 22748.8 LDB: ============== END OF LOAD BALANCING =============== 22748.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22748.8 LDB: ============= START OF LOAD BALANCING ============== 22749.1 LDB: Largest compute 5839 load 0.020916 is 17.5% of average load 0.119674 LDB: Average compute 0.001337 is 1.1% of average load 0.119674 LDB: TIME 22749.1 LOAD: AVG 0.119674 MAX 0.162247 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.25 MB LDB: TIME 22749.1 LOAD: AVG 0.119674 MAX 0.162247 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.25 MB LDB: TIME 22749.1 LOAD: AVG 0.119674 MAX 0.162247 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.25 MB LDB: ============== END OF LOAD BALANCING =============== 22749.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22749.1 PRESSURE: 8653000 -175.918 -178.114 -110.381 -178.114 -113.652 -4.03 -110.38 -4.02827 22.9776 GPRESSURE: 8653000 -99.0146 -175.907 -214.948 -181.4 -66.8052 85.675 -67.487 -73.4929 -6.11802 PRESSAVG: 8653000 10.8657 -16.3901 -4.01837 -16.3901 16.4111 21.05 -4.0184 21.05 -9.33692 GPRESSAVG: 8653000 10.702 -16.4715 -4.09918 -16.0468 16.8655 20.7567 -3.57852 21.5281 -9.70755 TIMING: 8653000 CPU: 22747.5, 0.00260145/step Wall: 22747.5, 0.00260145/step, 0.973378 hours remaining, 208.945312 MB of memory in use. ENERGY: 8653000 593.6495 1877.7125 1707.8835 103.8532 -212389.7610 18062.9064 0.0000 0.0000 34628.6552 -155415.1006 300.3177 -190043.7559 -155326.6837 299.4689 -88.8642 -57.3126 560867.4461 5.9799 5.9533 PRESSURE: 8654000 -162.623 -7.30918 64.5386 -7.30967 213.321 -100.47 64.5385 -100.47 138.729 GPRESSURE: 8654000 -99.032 15.3447 7.54383 -66.4479 260.382 -72.0059 82.8153 -59.9352 136.114 PRESSAVG: 8654000 -19.8153 -33.5749 26.2212 -33.5749 -1.21685 -13.5058 26.2212 -13.5058 16.0319 GPRESSAVG: 8654000 -19.5095 -33.9115 26.4209 -33.3697 -1.58623 -13.2499 26.0457 -13.7552 16.1574 TIMING: 8654000 CPU: 22750, 0.00257962/step Wall: 22750, 0.00257962/step, 0.964491 hours remaining, 208.945312 MB of memory in use. ENERGY: 8654000 611.4484 1747.2977 1705.9860 99.8954 -212451.2975 18456.2608 0.0000 0.0000 34516.0040 -155314.4051 299.3407 -189830.4091 -155218.3154 299.6344 63.1422 99.1547 560856.2810 -1.6668 -1.6461 PRESSURE: 8655000 -16.909 -14.0075 74.8625 -14.0075 -300.435 -102.512 74.8622 -102.513 117.393 GPRESSURE: 8655000 -11.5864 -9.84667 94.1067 -16.0064 -242.998 -87.0389 158.433 -61.1663 165.429 PRESSAVG: 8655000 -21.7008 -6.15031 -0.82557 -6.15036 18.7398 -27.1687 -0.825594 -27.1686 3.22617 GPRESSAVG: 8655000 -21.5482 -5.89555 -0.984768 -6.31108 18.7655 -27.308 -0.773587 -27.2815 3.0341 TIMING: 8655000 CPU: 22752.6, 0.00257635/step Wall: 22752.6, 0.00257635/step, 0.962554 hours remaining, 208.945312 MB of memory in use. ENERGY: 8655000 615.5117 1843.7943 1705.2045 90.7259 -211858.0742 18178.3697 0.0000 0.0000 34433.3046 -154991.1635 298.6235 -189424.4681 -154895.9596 299.4557 -66.6503 -29.7185 562531.0087 0.0884 0.0838 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8655000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8655000 WRITING COORDINATES TO RESTART FILE AT STEP 8655000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8655000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8656000 76.7682 -180.254 -34.2276 -180.254 -112.707 85.8457 -34.2281 85.8485 140.286 GPRESSURE: 8656000 102.395 -200.484 22.522 -138.803 -48.8903 121.118 -35.0043 167.896 150.769 PRESSAVG: 8656000 -20.2587 -24.4965 2.96551 -24.4964 10.0565 -5.87713 2.96549 -5.87719 25.8416 GPRESSAVG: 8656000 -20.362 -24.4976 2.68812 -24.6878 9.79242 -5.64408 2.67643 -6.16461 26.007 TIMING: 8656000 CPU: 22755.2, 0.00258462/step Wall: 22755.2, 0.00258462/step, 0.964923 hours remaining, 209.070312 MB of memory in use. ENERGY: 8656000 605.6813 1826.3737 1711.3510 99.9161 -212352.4682 18339.5103 0.0000 0.0000 34537.5734 -155232.0625 299.5277 -189769.6359 -155149.8476 300.2912 34.7822 68.0914 562015.7333 5.2131 5.1458 LDB: ============= START OF LOAD BALANCING ============== 22759.1 LDB: ============== END OF LOAD BALANCING =============== 22759.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22759.1 LDB: ============= START OF LOAD BALANCING ============== 22759.4 LDB: Largest compute 5839 load 0.021151 is 17.7% of average load 0.119784 LDB: Average compute 0.001335 is 1.1% of average load 0.119784 LDB: TIME 22759.4 LOAD: AVG 0.119784 MAX 0.163341 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.02 MB LDB: TIME 22759.4 LOAD: AVG 0.119784 MAX 0.163341 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.09 MB LDB: TIME 22759.4 LOAD: AVG 0.119784 MAX 0.163341 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.09 MB LDB: ============== END OF LOAD BALANCING =============== 22759.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22759.4 PRESSURE: 8657000 -156.033 60.9403 26.1006 60.9407 -34.4074 -70.416 26.101 -70.4175 -106.399 GPRESSURE: 8657000 -101.184 71.2954 139.163 64.6291 -9.54633 -47.039 -4.05072 -96.1753 -84.5214 PRESSAVG: 8657000 -1.26017 -6.68483 35.6317 -6.68486 25.0475 20.0225 35.6317 20.0225 2.19191 GPRESSAVG: 8657000 -1.1961 -6.47896 35.8119 -7.0307 25.0665 19.4947 35.9752 20.2028 2.21971 TIMING: 8657000 CPU: 22757.8, 0.00258539/step Wall: 22757.8, 0.00258539/step, 0.964496 hours remaining, 209.925781 MB of memory in use. ENERGY: 8657000 622.9915 1775.0927 1688.7038 91.8296 -212100.9271 18188.7825 0.0000 0.0000 34612.6382 -155120.8886 300.1787 -189733.5269 -155019.6800 299.7943 -98.9465 -65.0841 563036.6376 8.6598 8.6967 PRESSURE: 8658000 -66.0732 -172.732 30.5085 -172.731 -8.13714 24.3172 30.5074 24.3172 224.192 GPRESSURE: 8658000 -37.1174 -166.041 66.7004 -165.226 -10.1139 38.5962 43.8144 12.1898 303.323 PRESSAVG: 8658000 -8.94223 -12.6582 -11.33 -12.6582 36.1691 -12.9275 -11.3301 -12.9275 -37.4881 GPRESSAVG: 8658000 -9.21765 -12.6697 -11.7749 -12.6145 36.3268 -12.8305 -11.3175 -13.1575 -37.668 TIMING: 8658000 CPU: 22760.4, 0.00257574/step Wall: 22760.4, 0.00257574/step, 0.960178 hours remaining, 210.128906 MB of memory in use. ENERGY: 8658000 650.5020 1799.6859 1722.2329 93.4102 -212096.4484 18272.5465 0.0000 0.0000 34362.1428 -155195.9281 298.0063 -189558.0709 -155109.5846 299.7030 49.9939 85.3639 561168.2919 -3.4204 -3.5196 PRESSURE: 8659000 136.819 124.421 21.2949 124.422 -62.5976 76.2739 21.2954 76.2731 221.112 GPRESSURE: 8659000 164.732 105.551 64.9539 113.57 -14.0308 80.1929 -46.7539 15.594 241.608 PRESSAVG: 8659000 29.2641 -13.2718 -12.6711 -13.2718 -8.34495 -42.1722 -12.6711 -42.1722 -5.63827 GPRESSAVG: 8659000 29.6901 -12.8503 -12.5649 -13.1569 -8.78241 -42.0702 -12.5011 -42.3769 -5.87249 TIMING: 8659000 CPU: 22762.9, 0.00258103/step Wall: 22762.9, 0.00258103/step, 0.961433 hours remaining, 210.128906 MB of memory in use. ENERGY: 8659000 602.7234 1814.0682 1707.7972 95.2831 -212422.8521 18331.5875 0.0000 0.0000 34657.4291 -155213.9636 300.5672 -189871.3927 -155114.1453 299.4116 98.4445 130.7696 561882.1649 5.0936 5.0117 PRESSURE: 8660000 -308.137 -26.3922 136.264 -26.3916 42.982 -141.996 136.263 -141.996 77.5602 GPRESSURE: 8660000 -284.589 -84.0179 45.4317 71.0087 147.051 -133.45 224.26 -221.105 41.2871 PRESSAVG: 8660000 -5.80002 -15.4512 19.6042 -15.4512 36.3936 -28.4477 19.6042 -28.4476 -26.6213 GPRESSAVG: 8660000 -6.22653 -16.2115 19.2763 -15.4874 36.6977 -28.6351 19.2575 -28.1019 -26.3062 TIMING: 8660000 CPU: 22765.5, 0.00256778/step Wall: 22765.5, 0.00256778/step, 0.955784 hours remaining, 210.128906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8660000 604.0451 1806.6070 1686.8146 108.8932 -212320.5048 18199.5941 0.0000 0.0000 34452.6022 -155461.9486 298.7908 -189914.5507 -155366.8268 299.2868 -62.5315 -32.0837 563407.2928 1.3241 1.3883 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8660000 WRITING VELOCITIES TO RESTART FILE AT STEP 8660000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8660000 WRITING COORDINATES TO RESTART FILE AT STEP 8660000 FINISHED WRITING RESTART COORDINATES LDB: ============= START OF LOAD BALANCING ============== 22769.6 LDB: ============== END OF LOAD BALANCING =============== 22769.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22769.6 LDB: ============= START OF LOAD BALANCING ============== 22769.8 LDB: Largest compute 5839 load 0.020312 is 17.0% of average load 0.119740 LDB: Average compute 0.001338 is 1.1% of average load 0.119740 LDB: TIME 22769.8 LOAD: AVG 0.11974 MAX 0.163408 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.762 MB LDB: TIME 22769.8 LOAD: AVG 0.11974 MAX 0.163408 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.836 MB LDB: TIME 22769.8 LOAD: AVG 0.11974 MAX 0.163408 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.836 MB LDB: ============== END OF LOAD BALANCING =============== 22769.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22769.8 PRESSURE: 8661000 242.648 30.6416 -0.771479 30.6412 86.1049 60.784 -0.770475 60.7835 1.03049 GPRESSURE: 8661000 226.599 61.6666 -111.358 28.1224 158.843 66.7691 39.0039 52.8515 49.9318 PRESSAVG: 8661000 -26.6079 -2.44354 29.7162 -2.44359 39.1627 14.004 29.7162 14.004 -22.8814 GPRESSAVG: 8661000 -26.3241 -2.22472 29.9784 -2.78174 38.8116 13.7898 29.8086 13.8001 -22.838 TIMING: 8661000 CPU: 22768.2, 0.00270897/step Wall: 22768.2, 0.00270897/step, 1.00759 hours remaining, 208.160156 MB of memory in use. ENERGY: 8661000 626.1932 1803.7951 1699.3634 99.5717 -212780.3474 18511.6798 0.0000 0.0000 34453.3995 -155586.3446 298.7977 -190039.7442 -155496.2662 298.9646 109.9278 145.1246 560152.1611 -3.4422 -3.4502 PRESSURE: 8662000 -40.4097 214.001 -110.287 213.999 -126.6 -171.215 -110.287 -171.217 -223.489 GPRESSURE: 8662000 10.9591 195.365 -165.811 186.922 -117.464 -129.002 -34.6192 -179.826 -185.885 PRESSAVG: 8662000 5.83633 -6.68407 -25.0078 -6.68404 -30.9751 -39.3174 -25.0078 -39.3174 33.1318 GPRESSAVG: 8662000 5.71213 -6.80371 -25.1539 -6.58507 -30.7703 -39.6631 -25.0185 -38.5657 33.2506 TIMING: 8662000 CPU: 22770.8, 0.00256336/step Wall: 22770.8, 0.00256336/step, 0.952714 hours remaining, 208.582031 MB of memory in use. ENERGY: 8662000 602.9695 1774.0855 1705.7369 93.8270 -212279.3400 18108.3610 0.0000 0.0000 34270.3618 -155723.9982 297.2103 -189994.3600 -155623.6453 297.7723 -130.1661 -97.4633 561826.6259 2.6644 2.7308 PRESSURE: 8663000 -106.131 -259.413 -52.2786 -259.413 115.925 -216.623 -52.2776 -216.622 331.494 GPRESSURE: 8663000 -8.32927 -118.138 -124.762 -367.497 91.0902 -190.297 7.10686 -244.548 343.338 PRESSAVG: 8663000 -33.4838 -20.3 -15.5294 -20.3 11.8016 14.9564 -15.5294 14.9564 25.758 GPRESSAVG: 8663000 -33.4347 -20.5123 -15.1834 -20.2138 11.7693 15.211 -15.5747 14.4978 25.8755 TIMING: 8663000 CPU: 22773.4, 0.00256922/step Wall: 22773.4, 0.00256922/step, 0.95418 hours remaining, 208.582031 MB of memory in use. ENERGY: 8663000 616.2280 1783.1592 1709.8531 113.3519 -212648.5151 18462.1009 0.0000 0.0000 34287.9208 -155675.9012 297.3626 -189963.8220 -155590.2045 298.1691 113.7629 142.0329 561157.5394 1.3586 1.4034 PRESSURE: 8664000 -83.2809 -2.21196 70.3163 -2.21226 210.64 25.0958 70.3152 25.0955 9.36635 GPRESSURE: 8664000 -77.3315 42.14 37.2589 -53.4635 239.759 98.3631 2.67958 102.642 81.0248 PRESSAVG: 8664000 -34.2379 -4.4492 20.6912 -4.44918 2.85928 14.3384 20.6912 14.3384 50.3776 GPRESSAVG: 8664000 -34.2529 -4.00035 20.6858 -4.75449 2.9274 14.5783 20.7667 14.5206 50.2636 TIMING: 8664000 CPU: 22775.9, 0.0025764/step Wall: 22775.9, 0.0025764/step, 0.956131 hours remaining, 208.582031 MB of memory in use. ENERGY: 8664000 575.7607 1790.9067 1721.8338 117.7153 -212363.9847 18294.8397 0.0000 0.0000 34502.3255 -155360.6030 299.2221 -189862.9284 -155259.2219 298.8307 45.5753 81.1507 561557.0783 6.3330 6.3127 LDB: ============= START OF LOAD BALANCING ============== 22779.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 22779.9 LDB: =============== DONE WITH MIGRATION ================ 22779.9 LDB: ============= START OF LOAD BALANCING ============== 22780.1 LDB: Largest compute 5839 load 0.020604 is 17.2% of average load 0.119726 LDB: Average compute 0.001332 is 1.1% of average load 0.119726 LDB: TIME 22780.1 LOAD: AVG 0.119726 MAX 0.165192 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.246 MB LDB: TIME 22780.1 LOAD: AVG 0.119726 MAX 0.165192 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.246 MB LDB: TIME 22780.1 LOAD: AVG 0.119726 MAX 0.165192 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.246 MB LDB: ============== END OF LOAD BALANCING =============== 22780.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22780.1 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8665000 WRITING COORDINATES TO RESTART FILE AT STEP 8665000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8665000 116.663 -226.034 -181.647 -226.034 -75.1968 -87.4218 -181.646 -87.4231 -161.719 GPRESSURE: 8665000 125.198 -211.26 -177.982 -152.416 -34.1316 -115.493 -211.36 -56.4655 -118.647 PRESSAVG: 8665000 36.3738 -16.0613 -16.69 -16.0613 -19.8361 -13.0694 -16.69 -13.0694 -14.3332 GPRESSAVG: 8665000 36.4212 -16.313 -16.6495 -16.0345 -19.8072 -13.0406 -17.1791 -13.2524 -14.3307 TIMING: 8665000 CPU: 22778.5, 0.00260557/step Wall: 22778.5, 0.00260557/step, 0.96623 hours remaining, 207.957031 MB of memory in use. ENERGY: 8665000 620.3121 1799.0383 1710.4415 95.6553 -212474.7811 18184.3183 0.0000 0.0000 34662.7927 -155402.2229 300.6137 -190065.0155 -155304.2932 299.0360 -40.0843 -9.1936 560850.0870 0.7349 0.7611 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8665000 WRITING VELOCITIES TO RESTART FILE AT STEP 8665000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8666000 124.584 -299.089 -106.699 -299.089 59.3224 125.522 -106.699 125.522 -291.295 GPRESSURE: 8666000 151.716 -253.594 -104.561 -358.136 90.7641 53.1296 -114.082 209.197 -264.736 PRESSAVG: 8666000 1.68939 5.75379 28.1238 5.75379 -0.95028 1.81768 28.1238 1.81768 8.26765 GPRESSAVG: 8666000 1.50436 5.76079 28.0062 5.37809 -0.874471 1.53994 28.5431 1.8057 8.24218 TIMING: 8666000 CPU: 22781.1, 0.00258223/step Wall: 22781.1, 0.00258223/step, 0.956861 hours remaining, 208.195312 MB of memory in use. ENERGY: 8666000 581.0501 1814.3316 1728.9402 100.5100 -212002.1045 18122.4595 0.0000 0.0000 34361.7226 -155293.0907 298.0027 -189654.8132 -155200.3761 299.0969 -35.7963 -7.4187 561902.0108 3.0023 2.9574 PRESSURE: 8667000 93.8283 272.358 -160.101 272.358 256.824 20.1899 -160.102 20.1904 113.306 GPRESSURE: 8667000 163.172 223.449 -141.904 180.528 301.558 41.5247 -247.833 24.2844 103.437 PRESSAVG: 8667000 -1.60673 -3.11283 27.7989 -3.11285 21.4979 15.4965 27.7989 15.4965 14.8257 GPRESSAVG: 8667000 -1.6009 -3.08074 27.5282 -3.14951 21.5527 15.6944 27.9614 15.4166 14.9371 TIMING: 8667000 CPU: 22783.7, 0.00259504/step Wall: 22783.7, 0.00259504/step, 0.960887 hours remaining, 208.195312 MB of memory in use. ENERGY: 8667000 613.8893 1811.2494 1703.5017 107.7252 -212798.4794 18595.4502 0.0000 0.0000 34490.2200 -155476.4437 299.1171 -189966.6637 -155380.7577 299.6029 154.6529 189.3889 561333.1467 11.5723 11.6296 PRESSURE: 8668000 66.791 77.978 -93.7638 77.9775 21.2522 -39.2566 -93.7638 -39.2578 -50.8391 GPRESSURE: 8668000 89.7733 71.282 -22.6363 38.021 59.4752 -61.0605 -137.621 -46.7898 -15.8751 PRESSAVG: 8668000 45.8119 -1.47039 4.59835 -1.47036 -7.19956 -25.1769 4.59834 -25.177 -42.4429 GPRESSAVG: 8668000 45.8179 -1.26236 4.5085 -1.55756 -7.07464 -25.1993 4.13963 -25.1757 -42.3606 TIMING: 8668000 CPU: 22786.3, 0.0025701/step Wall: 22786.3, 0.0025701/step, 0.950938 hours remaining, 208.195312 MB of memory in use. ENERGY: 8668000 613.8376 1828.2980 1722.3784 105.4238 -212653.4601 18408.6954 0.0000 0.0000 34355.4251 -155619.4017 297.9481 -189974.8268 -155521.8234 298.3172 12.4014 44.4578 562401.1062 -1.2769 -1.2058 LDB: ============= START OF LOAD BALANCING ============== 22790.2 LDB: ============== END OF LOAD BALANCING =============== 22790.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22790.2 LDB: ============= START OF LOAD BALANCING ============== 22790.5 LDB: Largest compute 5839 load 0.020785 is 17.4% of average load 0.119793 LDB: Average compute 0.001333 is 1.1% of average load 0.119793 LDB: TIME 22790.5 LOAD: AVG 0.119793 MAX 0.166091 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.527 MB LDB: TIME 22790.5 LOAD: AVG 0.119793 MAX 0.166091 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.73 MB LDB: TIME 22790.5 LOAD: AVG 0.119793 MAX 0.166091 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.73 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22790.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22790.5 PRESSURE: 8669000 15.2777 -19.2703 21.7813 -19.2707 -149.738 -149.437 21.7818 -149.437 -180.069 GPRESSURE: 8669000 -37.2814 36.7773 33.1472 19.9555 -61.34 -148.488 -69.2299 -126.457 -107.498 PRESSAVG: 8669000 22.4207 -3.4487 -15.3667 -3.44869 -32.8884 13.2618 -15.3667 13.2618 25.8563 GPRESSAVG: 8669000 22.0847 -3.5773 -15.1567 -3.50688 -32.9009 13.5611 -14.88 13.0316 26.0894 TIMING: 8669000 CPU: 22788.9, 0.00259533/step Wall: 22788.9, 0.00259533/step, 0.959551 hours remaining, 208.589844 MB of memory in use. ENERGY: 8669000 612.9091 1758.5838 1721.8632 103.2672 -212379.8143 18182.3822 0.0000 0.0000 34465.5932 -155535.2156 298.9035 -190000.8088 -155439.0211 298.8364 -104.8431 -68.7065 561473.9660 5.1295 5.0911 PRESSURE: 8670000 -388.647 100.219 -156.179 100.219 -223.244 247.811 -156.179 247.812 24.2418 GPRESSURE: 8670000 -364.929 92.066 -97.7738 188.44 -196.681 287.712 -167.062 206.989 84.9368 PRESSAVG: 8670000 -33.0595 2.05344 25.9168 2.05344 4.15875 13.6498 25.9168 13.6499 24.3462 GPRESSAVG: 8670000 -32.7117 1.73102 26.0824 2.30876 4.06382 13.2926 25.6913 14.1417 24.1498 TIMING: 8670000 CPU: 22791.4, 0.00256668/step Wall: 22791.4, 0.00256668/step, 0.948247 hours remaining, 208.589844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8670000 615.3928 1825.4454 1708.8073 101.2975 -211742.4211 17970.0997 0.0000 0.0000 34529.7667 -154991.6117 299.4600 -189521.3784 -154899.8852 299.7953 -195.8831 -158.8910 561490.0963 -1.5182 -1.4994 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8670000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8670000 WRITING COORDINATES TO RESTART FILE AT STEP 8670000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8670000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8671000 5.81602 0.987214 -29.2887 0.987387 -158.229 -140.37 -29.2889 -140.372 -35.8448 GPRESSURE: 8671000 -3.32473 -32.4623 11.9263 40.871 -65.4599 -169.374 -54.1186 -63.3081 -19.9142 PRESSAVG: 8671000 7.00121 -21.6683 18.3776 -21.6683 -3.932 -9.46485 18.3775 -9.46489 0.590994 GPRESSAVG: 8671000 7.15011 -21.2693 19.2125 -21.9909 -3.90253 -9.86614 18.3335 -9.36025 0.453123 TIMING: 8671000 CPU: 22794, 0.00259161/step Wall: 22794, 0.00259161/step, 0.956735 hours remaining, 208.734375 MB of memory in use. ENERGY: 8671000 615.8972 1804.6190 1727.0682 109.3759 -212070.2631 18083.5151 0.0000 0.0000 34723.4279 -155006.3599 301.1396 -189729.7877 -154917.5865 300.3962 -62.7527 -29.5662 562707.5272 1.2201 1.2336 PRESSURE: 8672000 214.429 -167.69 16.9107 -167.689 219.035 -35.903 16.9115 -35.9021 -61.4817 GPRESSURE: 8672000 224.064 -157.26 37.0983 -162.93 309.245 46.8808 122.818 0.97123 -57.5744 PRESSAVG: 8672000 8.02458 -7.74456 23.9514 -7.74455 -6.97597 -15.1385 23.9514 -15.1385 21.1315 GPRESSAVG: 8672000 7.61322 -7.26731 23.8131 -7.83555 -6.90952 -14.8942 23.6554 -14.8247 21.3097 TIMING: 8672000 CPU: 22796.6, 0.00256647/step Wall: 22796.6, 0.00256647/step, 0.946743 hours remaining, 208.734375 MB of memory in use. ENERGY: 8672000 597.0011 1868.5675 1715.6875 87.6683 -212293.3851 18415.9620 0.0000 0.0000 34508.7301 -155099.7685 299.2776 -189608.4986 -155004.5836 299.7535 123.9944 158.5782 561679.7989 7.3934 7.3378 LDB: ============= START OF LOAD BALANCING ============== 22800.5 LDB: ============== END OF LOAD BALANCING =============== 22800.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22800.5 LDB: ============= START OF LOAD BALANCING ============== 22800.8 LDB: Largest compute 5839 load 0.020456 is 17.1% of average load 0.119743 LDB: Average compute 0.001333 is 1.1% of average load 0.119743 LDB: TIME 22800.8 LOAD: AVG 0.119743 MAX 0.163804 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.84 MB LDB: TIME 22800.8 LOAD: AVG 0.119743 MAX 0.163804 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.875 MB LDB: TIME 22800.8 LOAD: AVG 0.119743 MAX 0.163804 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.875 MB LDB: ============== END OF LOAD BALANCING =============== 22800.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22800.8 PRESSURE: 8673000 -66.3243 -125.94 -147.193 -125.939 102.716 10.939 -147.193 10.9387 95.0159 GPRESSURE: 8673000 31.8901 -83.0192 -200.214 -90.2687 143.375 63.8312 -22.9829 -84.9855 63.5318 PRESSAVG: 8673000 6.72173 -18.161 1.43021 -18.1609 -26.1915 3.04172 1.43019 3.04172 8.56283 GPRESSAVG: 8673000 6.88947 -18.5459 1.25941 -18.0045 -26.1471 3.2796 1.55733 2.41591 8.31139 TIMING: 8673000 CPU: 22799.2, 0.00258581/step Wall: 22799.2, 0.00258581/step, 0.953157 hours remaining, 209.429688 MB of memory in use. ENERGY: 8673000 609.2175 1751.0728 1731.0243 99.2800 -212071.7644 18328.8234 0.0000 0.0000 34349.7745 -155202.5720 297.8991 -189552.3464 -155114.5997 299.9302 43.8026 79.5990 562088.4859 -3.6356 -3.6488 PRESSURE: 8674000 -44.6171 73.1448 13.0179 73.1457 17.2631 -154.521 13.0189 -154.521 -198.615 GPRESSURE: 8674000 -34.0702 94.336 -17.6298 55.76 46.6856 -141.242 -40.033 -99.0184 -150.08 PRESSAVG: 8674000 -14.4725 14.1468 24.9625 14.1468 -24.9471 2.75083 24.9625 2.7509 41.3945 GPRESSAVG: 8674000 -14.707 13.9772 24.953 14.0051 -24.8439 2.76531 24.7777 2.61611 41.5602 TIMING: 8674000 CPU: 22801.8, 0.00257814/step Wall: 22801.8, 0.00257814/step, 0.949615 hours remaining, 209.632812 MB of memory in use. ENERGY: 8674000 593.9940 1772.6509 1724.7661 128.0754 -211876.9760 17831.7442 0.0000 0.0000 34530.3422 -155295.4033 299.4650 -189825.7454 -155197.1910 299.3416 -75.3229 -45.8215 560501.1477 0.6583 0.6698 PRESSURE: 8675000 113.524 11.2233 104.417 11.2235 -68.8243 -64.8258 104.418 -64.8267 74.528 GPRESSURE: 8675000 155.69 -51.4952 13.2526 99.1415 -18.7395 -62.8281 50.3105 -65.3959 89.4259 PRESSAVG: 8675000 -16.0056 -9.9379 12.747 -9.93793 -21.346 -1.33228 12.747 -1.33227 41.3777 GPRESSAVG: 8675000 -16.0519 -9.88164 12.0578 -9.94488 -21.612 -1.25737 13.1186 -1.43011 41.6276 TIMING: 8675000 CPU: 22804.3, 0.00257583/step Wall: 22804.3, 0.00257583/step, 0.948048 hours remaining, 209.632812 MB of memory in use. ENERGY: 8675000 579.9399 1822.4001 1735.7034 104.3084 -212176.1579 18226.1759 0.0000 0.0000 34276.2993 -155431.3309 297.2618 -189707.6303 -155346.2840 298.8457 39.7426 75.4589 562056.2610 1.3420 1.3212 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8675000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8675000 WRITING COORDINATES TO RESTART FILE AT STEP 8675000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8675000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8676000 -246.101 121.785 22.9586 121.785 65.4111 -135.975 22.9583 -135.974 -152.284 GPRESSURE: 8676000 -193.175 77.4095 -56.4654 145.923 104.302 -131.707 39.3805 -132.64 -150.835 PRESSAVG: 8676000 -2.04872 9.91245 -2.17276 9.91243 -7.15827 -1.32742 -2.17276 -1.32744 -2.02638 GPRESSAVG: 8676000 -1.9839 9.93944 -1.87886 9.87372 -7.02289 -1.53776 -2.20221 -0.992209 -2.24833 TIMING: 8676000 CPU: 22807, 0.00263185/step Wall: 22807, 0.00263185/step, 0.967938 hours remaining, 209.757812 MB of memory in use. ENERGY: 8676000 626.5575 1745.0019 1717.5607 91.6198 -212142.7445 18094.8783 0.0000 0.0000 34517.4731 -155349.6532 299.3534 -189867.1263 -155259.0828 299.2950 -110.9914 -79.9026 562315.3849 -3.7445 -3.7517 LDB: ============= START OF LOAD BALANCING ============== 22810.9 LDB: ============== END OF LOAD BALANCING =============== 22810.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22810.9 LDB: ============= START OF LOAD BALANCING ============== 22811.2 LDB: Largest compute 5839 load 0.020559 is 17.2% of average load 0.119746 LDB: Average compute 0.001336 is 1.1% of average load 0.119746 LDB: TIME 22811.2 LOAD: AVG 0.119746 MAX 0.163529 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.953 MB LDB: TIME 22811.2 LOAD: AVG 0.119746 MAX 0.163529 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.156 MB LDB: TIME 22811.2 LOAD: AVG 0.119746 MAX 0.163529 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.156 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22811.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22811.2 PRESSURE: 8677000 48.6305 126.965 -24.6984 126.966 -14.0501 14.7443 -24.6986 14.7434 -92.6832 GPRESSURE: 8677000 33.5762 226.816 -83.0512 83.9461 34.778 -4.83471 4.80623 66.1083 -24.2183 PRESSAVG: 8677000 -1.0035 28.0935 11.4783 28.0935 19.0655 6.83833 11.4783 6.83835 -26.5546 GPRESSAVG: 8677000 -1.39617 28.0991 11.9282 28.2429 19.3015 6.95313 11.4691 6.82755 -26.278 TIMING: 8677000 CPU: 22809.6, 0.00259404/step Wall: 22809.6, 0.00259404/step, 0.95331 hours remaining, 210.816406 MB of memory in use. ENERGY: 8677000 590.2592 1746.3826 1704.8832 98.4081 -212070.8565 18241.3780 0.0000 0.0000 34309.6304 -155379.9150 297.5509 -189689.5453 -155289.7218 298.9324 -19.3676 14.7120 561532.9312 -2.8309 -2.7909 PRESSURE: 8678000 47.2854 -72.719 -13.2241 -72.719 -230.777 -16.4462 -13.2239 -16.4473 62.7088 GPRESSURE: 8678000 75.0607 -2.1768 -9.42024 -128.784 -206.89 115.952 8.82899 -27.1143 106.971 PRESSAVG: 8678000 -17.6781 -11.8653 15.1308 -11.8653 -4.62386 -11.3709 15.1308 -11.3709 40.3814 GPRESSAVG: 8678000 -17.7406 -11.7416 14.8801 -11.9775 -4.77731 -11.2314 15.2194 -11.4463 40.4922 TIMING: 8678000 CPU: 22812.2, 0.0026033/step Wall: 22812.2, 0.0026033/step, 0.955988 hours remaining, 210.828125 MB of memory in use. ENERGY: 8678000 599.8322 1752.5170 1722.4634 96.5024 -212612.9708 18389.2567 0.0000 0.0000 34373.4185 -155678.9807 298.1041 -190052.3992 -155590.5169 298.4397 -40.2611 -8.2861 561290.6195 6.0265 5.9914 PRESSURE: 8679000 14.2612 -25.9988 -62.9556 -25.9984 39.86 -5.68172 -62.9555 -5.68202 29.3697 GPRESSURE: 8679000 84.0755 63.23 -64.9355 -52.3861 83.9437 -72.3338 -56.6426 37.7433 15.8029 PRESSAVG: 8679000 7.00867 13.6048 30.6674 13.6048 -7.56144 -10.4681 30.6674 -10.4682 -3.65025 GPRESSAVG: 8679000 6.94558 13.5103 30.6287 13.4435 -7.3042 -10.5542 30.4881 -10.7155 -3.74113 TIMING: 8679000 CPU: 22814.8, 0.00258064/step Wall: 22814.8, 0.00258064/step, 0.946953 hours remaining, 210.828125 MB of memory in use. ENERGY: 8679000 605.9780 1784.9924 1726.6260 95.2702 -212572.3538 18289.4116 0.0000 0.0000 34463.0509 -155607.0247 298.8814 -190070.0756 -155510.5428 297.9123 27.8303 61.2740 561745.1125 -1.4010 -1.3666 PRESSURE: 8680000 -36.0025 138.773 23.8447 138.772 171.683 -29.1417 23.8451 -29.1415 176.385 GPRESSURE: 8680000 -6.6905 111.009 -51.2072 138.815 203.202 22.8566 0.454515 -107.18 220.81 PRESSAVG: 8680000 -13.2717 34.5443 -6.81636 34.5443 7.74209 35.4685 -6.81636 35.4685 -7.46472 GPRESSAVG: 8680000 -13.3029 34.143 -6.46115 34.8012 7.54922 34.9712 -6.6087 35.2138 -7.40641 TIMING: 8680000 CPU: 22817.3, 0.0025734/step Wall: 22817.3, 0.0025734/step, 0.94358 hours remaining, 210.828125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8680000 578.1510 1866.0112 1729.6971 97.0778 -212811.9851 18465.6732 0.0000 0.0000 34460.8556 -155614.5191 298.8624 -190075.3747 -155522.4007 298.7342 104.0220 139.1073 561082.0863 -4.3315 -4.3867 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8680000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8680000 WRITING COORDINATES TO RESTART FILE AT STEP 8680000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8680000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 22821.3 LDB: ============== END OF LOAD BALANCING =============== 22821.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22821.3 LDB: ============= START OF LOAD BALANCING ============== 22821.6 LDB: Largest compute 5839 load 0.019643 is 16.4% of average load 0.119737 LDB: Average compute 0.001330 is 1.1% of average load 0.119737 LDB: TIME 22821.6 LOAD: AVG 0.119737 MAX 0.165278 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.34 MB LDB: TIME 22821.6 LOAD: AVG 0.119737 MAX 0.165278 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.34 MB LDB: TIME 22821.6 LOAD: AVG 0.119737 MAX 0.165278 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.34 MB LDB: ============== END OF LOAD BALANCING =============== 22821.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22821.6 PRESSURE: 8681000 89.869 -101.072 -137.679 -101.072 41.5137 194.864 -137.679 194.865 82.6557 GPRESSURE: 8681000 96.1812 -197.223 -75.5879 -85.2071 63.6302 134.579 -36.22 143.831 143.205 PRESSAVG: 8681000 -13.674 -11.6282 -19.9874 -11.6283 18.4373 13.7037 -19.9874 13.7038 13.6349 GPRESSAVG: 8681000 -13.4349 -11.2783 -20.0915 -12.0921 18.1097 13.8889 -20.1981 13.7107 13.6206 TIMING: 8681000 CPU: 22820, 0.00263343/step Wall: 22820, 0.00263343/step, 0.964858 hours remaining, 207.160156 MB of memory in use. ENERGY: 8681000 581.9352 1811.9471 1740.3458 98.3611 -212842.5306 18462.3747 0.0000 0.0000 34581.8806 -155565.6862 299.9120 -190147.5668 -155464.7012 298.6661 71.3461 101.0053 561599.2768 6.1327 6.0985 PRESSURE: 8682000 -218.743 -90.1099 49.4807 -90.1101 295.867 43.0924 49.4806 43.0926 96.5543 GPRESSURE: 8682000 -136.439 -138.115 68.3946 -70.4033 295.819 -0.949841 74.0561 75.1333 100.125 PRESSAVG: 8682000 -2.16379 10.9686 17.3085 10.9686 -4.97643 17.3979 17.3084 17.3978 11.1549 GPRESSAVG: 8682000 -2.43056 10.3314 17.483 11.231 -4.60876 17.3571 16.9859 17.3021 10.912 TIMING: 8682000 CPU: 22822.5, 0.00256945/step Wall: 22822.5, 0.00256945/step, 0.940705 hours remaining, 207.207031 MB of memory in use. ENERGY: 8682000 606.9708 1768.0090 1709.7661 92.8273 -212524.4357 18333.4717 0.0000 0.0000 34650.4891 -155362.9015 300.5070 -190013.3906 -155271.2510 298.9024 57.8927 86.5015 561688.1350 1.3382 1.2909 PRESSURE: 8683000 -104.29 72.1531 -23.8618 72.1522 84.3092 53.7222 -23.862 53.7233 -44.7364 GPRESSURE: 8683000 -42.9507 36.712 -12.3238 68.9293 94.9904 63.9548 50.3822 22.8403 -13.7627 PRESSAVG: 8683000 1.54482 10.286 12.5263 10.2861 -9.1917 -13.5558 12.5263 -13.5558 7.13561 GPRESSAVG: 8683000 1.66132 10.8043 12.1642 9.8907 -9.43574 -13.4438 13.1029 -13.0456 7.06115 TIMING: 8683000 CPU: 22825.1, 0.00256615/step Wall: 22825.1, 0.00256615/step, 0.938785 hours remaining, 207.207031 MB of memory in use. ENERGY: 8683000 606.7980 1731.0881 1710.4242 95.7889 -211760.9058 18062.2128 0.0000 0.0000 34652.5310 -154902.0627 300.5247 -189554.5937 -154810.1209 299.1408 -21.5724 12.7590 561796.3970 -0.1704 -0.2378 PRESSURE: 8684000 -226.919 -30.0917 -187.444 -30.0918 -343.893 94.3317 -187.444 94.333 42.7564 GPRESSURE: 8684000 -221.063 -30.3439 -111.58 15.2132 -253.301 54.7445 -189.687 73.4732 43.805 PRESSAVG: 8684000 -16.7129 -28.0694 25.253 -28.0694 -7.94296 -19.2747 25.253 -19.2748 42.9594 GPRESSAVG: 8684000 -16.9839 -28.3869 25.1184 -28.1 -8.06688 -18.9506 24.7837 -19.423 43.1543 TIMING: 8684000 CPU: 22827.7, 0.00256962/step Wall: 22827.7, 0.00256962/step, 0.939339 hours remaining, 207.207031 MB of memory in use. ENERGY: 8684000 587.6967 1768.1066 1732.4014 104.3686 -212094.0915 18000.6465 0.0000 0.0000 34685.7553 -155215.1164 300.8129 -189900.8716 -155123.0898 300.6934 -176.0186 -143.5196 562010.3442 6.1012 6.0345 LDB: ============= START OF LOAD BALANCING ============== 22831.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 22831.6 LDB: =============== DONE WITH MIGRATION ================ 22831.6 LDB: ============= START OF LOAD BALANCING ============== 22831.9 LDB: Largest compute 5839 load 0.019975 is 16.7% of average load 0.119773 LDB: Average compute 0.001333 is 1.1% of average load 0.119773 LDB: TIME 22831.9 LOAD: AVG 0.119773 MAX 0.163607 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.328 MB LDB: TIME 22831.9 LOAD: AVG 0.119773 MAX 0.163607 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.328 MB LDB: TIME 22831.9 LOAD: AVG 0.119773 MAX 0.163607 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.328 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22831.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22831.9 PRESSURE: 8685000 -205.987 104.369 -18.6905 104.369 -276.825 -77.1865 -18.6905 -77.1864 56.0364 GPRESSURE: 8685000 -142.54 77.8449 -15.9675 112.768 -234.875 -48.4866 -26.9551 -79.5309 66.3216 PRESSAVG: 8685000 35.7506 3.58085 22.1931 3.58081 -38.704 9.60805 22.1931 9.60806 -3.04921 GPRESSAVG: 8685000 35.8022 3.70648 22.6057 3.67949 -38.803 8.99899 22.5441 9.90352 -3.02805 TIMING: 8685000 CPU: 22830.3, 0.00258973/step Wall: 22830.3, 0.00258973/step, 0.945971 hours remaining, 207.355469 MB of memory in use. ENERGY: 8685000 607.3785 1730.9165 1717.8672 92.3375 -212203.6074 18234.2116 0.0000 0.0000 34450.4826 -155370.4136 298.7725 -189820.8961 -155269.3829 299.3009 -142.2585 -103.6978 564148.3140 -2.0009 -2.0096 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8685000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8685000 WRITING COORDINATES TO RESTART FILE AT STEP 8685000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8685000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8686000 -12.2523 -228.983 -35.6912 -228.982 -0.368828 -49.2989 -35.6913 -49.2981 72.802 GPRESSURE: 8686000 26.716 -212.366 3.41475 -82.3343 77.8725 -85.7644 -21.6482 -11.1299 62.9986 PRESSAVG: 8686000 46.6737 5.39213 -2.14967 5.3921 -11.7997 17.1738 -2.14965 17.1738 -49.8536 GPRESSAVG: 8686000 46.3614 5.12652 -2.39099 5.53752 -11.8332 17.6725 -2.39616 16.9057 -49.4407 TIMING: 8686000 CPU: 22832.8, 0.00259001/step Wall: 22832.8, 0.00259001/step, 0.945354 hours remaining, 207.558594 MB of memory in use. ENERGY: 8686000 601.7657 1764.3333 1690.6168 105.6441 -212025.6699 18133.5741 0.0000 0.0000 34528.6130 -155201.1229 299.4500 -189729.7359 -155105.0053 299.0727 20.0603 55.8624 561412.8892 -4.9932 -4.9708 PRESSURE: 8687000 -23.8709 -83.81 59.3953 -83.8104 26.2472 -52.9944 59.3939 -52.9941 -376.554 GPRESSURE: 8687000 45.8238 -77.0331 19.8869 -111.709 32.7918 -26.3226 87.1558 -53.5623 -361.645 PRESSAVG: 8687000 -1.68166 -18.0713 -12.9756 -18.0713 18.9741 -6.76922 -12.9755 -6.76923 -3.92687 GPRESSAVG: 8687000 -1.6282 -17.8492 -12.5179 -17.9895 18.9448 -6.3082 -13.1069 -7.15676 -4.14931 TIMING: 8687000 CPU: 22835.4, 0.0025637/step Wall: 22835.4, 0.0025637/step, 0.935037 hours remaining, 207.558594 MB of memory in use. ENERGY: 8687000 614.0891 1778.2580 1743.9488 99.8546 -211932.3836 18109.9985 0.0000 0.0000 34411.4159 -155174.8187 298.4336 -189586.2346 -155078.1953 299.3257 -124.7258 -94.3430 562994.3017 4.4552 4.3891 PRESSURE: 8688000 -210.977 -7.76259 83.5062 -7.76272 -104.595 -78.3148 83.5043 -78.3131 65.4102 GPRESSURE: 8688000 -118.825 -22.1939 69.6241 -17.5034 -70.2141 -23.476 32.8062 -57.3002 46.5292 PRESSAVG: 8688000 -15.4272 0.809547 -0.348175 0.809568 -13.2205 7.89997 -0.348192 7.90002 2.19411 GPRESSAVG: 8688000 -15.5491 0.596408 -0.69838 0.415532 -13.3371 7.31895 -0.352605 8.23984 2.04596 TIMING: 8688000 CPU: 22838, 0.00257362/step Wall: 22838, 0.00257362/step, 0.937941 hours remaining, 207.558594 MB of memory in use. ENERGY: 8688000 605.4752 1782.0920 1717.8758 94.7922 -212456.8723 18290.1884 0.0000 0.0000 34508.4563 -155457.9923 299.2752 -189966.4485 -155364.9880 299.4440 -83.3874 -47.5033 563817.6307 -8.8179 -8.9467 LDB: ============= START OF LOAD BALANCING ============== 22841.9 LDB: ============== END OF LOAD BALANCING =============== 22841.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22841.9 LDB: ============= START OF LOAD BALANCING ============== 22842.2 LDB: Largest compute 5796 load 0.020326 is 17.0% of average load 0.119685 LDB: Average compute 0.001331 is 1.1% of average load 0.119685 LDB: TIME 22842.2 LOAD: AVG 0.119685 MAX 0.164578 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.93 MB LDB: TIME 22842.2 LOAD: AVG 0.119685 MAX 0.164578 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.934 MB LDB: TIME 22842.2 LOAD: AVG 0.119685 MAX 0.164578 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.934 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22842.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22842.2 PRESSURE: 8689000 -84.9939 -62.061 -34.5383 -62.0597 -48.224 -170.814 -34.5364 -170.814 -128.698 GPRESSURE: 8689000 -32.0232 -75.9099 -85.7008 -106.754 -40.0697 -170.222 -14.5057 -106.256 -95.5253 PRESSAVG: 8689000 -12.3778 0.944377 26.3997 0.944401 29.4356 -35.4995 26.3997 -35.4995 -2.76943 GPRESSAVG: 8689000 -12.2363 0.997558 26.338 1.02424 29.5478 -34.9801 26.1368 -35.5885 -2.95567 TIMING: 8689000 CPU: 22840.6, 0.00259412/step Wall: 22840.6, 0.00259412/step, 0.94469 hours remaining, 208.898438 MB of memory in use. ENERGY: 8689000 597.7848 1802.7949 1748.5046 104.2697 -212127.4790 18188.9800 0.0000 0.0000 34408.3573 -155276.7876 298.4071 -189685.1449 -155177.3274 299.1495 -87.3053 -55.8727 564070.1686 4.7628 4.7852 PRESSURE: 8690000 -62.891 47.7375 62.7978 47.7377 70.6032 -98.2361 62.7976 -98.2351 183.744 GPRESSURE: 8690000 23.5565 59.2315 78.787 68.3489 44.3391 -115.409 69.4598 -80.4684 201.648 PRESSAVG: 8690000 23.9456 5.34958 -4.16501 5.34963 -31.6627 -14.1624 -4.165 -14.1623 -0.722893 GPRESSAVG: 8690000 24.0883 5.27286 -3.94861 5.54906 -31.7119 -15.0773 -3.89785 -13.6463 -0.703507 TIMING: 8690000 CPU: 22843.2, 0.00257366/step Wall: 22843.2, 0.00257366/step, 0.936526 hours remaining, 208.933594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8690000 556.0501 1713.9166 1712.0279 102.9050 -212439.7270 18349.2003 0.0000 0.0000 34480.5446 -155525.0826 299.0332 -190005.6271 -155432.7685 299.2007 63.8187 89.8478 563768.2324 -2.8133 -2.7757 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8690000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8690000 WRITING COORDINATES TO RESTART FILE AT STEP 8690000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8690000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8691000 58.3579 44.9169 -121.543 44.918 -198.435 164.1 -121.543 164.1 -44.6302 GPRESSURE: 8691000 92.5372 75.1001 -150.399 32.4964 -134.843 182.98 -147.096 207.698 -40.9255 PRESSAVG: 8691000 -15.338 7.5739 2.62979 7.57389 -14.5214 21.0474 2.62981 21.0473 40.266 GPRESSAVG: 8691000 -15.5856 7.6567 2.09176 7.61886 -14.5029 21.6717 2.67664 20.3798 40.4222 TIMING: 8691000 CPU: 22845.8, 0.00264399/step Wall: 22845.8, 0.00264399/step, 0.961385 hours remaining, 209.218750 MB of memory in use. ENERGY: 8691000 582.9307 1772.2638 1726.6641 98.8232 -212398.0250 18255.8108 0.0000 0.0000 34528.5600 -155432.9724 299.4496 -189961.5325 -155335.9483 298.9502 -61.5692 -27.7436 561929.8242 3.4689 3.4446 PRESSURE: 8692000 50.1877 -152.221 -158.61 -152.222 -29.1082 -85.0934 -158.61 -85.095 81.722 GPRESSURE: 8692000 69.6484 -64.4803 -168.64 -150.564 38.4804 -71.4996 -61.1078 -93.5415 94.4051 PRESSAVG: 8692000 -16.6302 21.082 -20.054 21.082 -37.4157 -11.4567 -20.054 -11.4567 39.7608 GPRESSAVG: 8692000 -16.5418 21.2594 -20.2586 20.8708 -37.5902 -11.3799 -19.452 -10.8778 39.7631 TIMING: 8692000 CPU: 22848.4, 0.00257625/step Wall: 22848.4, 0.00257625/step, 0.936036 hours remaining, 209.218750 MB of memory in use. ENERGY: 8692000 654.2062 1820.1165 1719.5377 103.9464 -212233.5198 18231.1426 0.0000 0.0000 34485.1153 -155219.4550 299.0728 -189704.5704 -155121.2057 299.5998 34.2672 67.5113 562151.3216 -4.7617 -4.7896 LDB: ============= START OF LOAD BALANCING ============== 22852.3 LDB: ============== END OF LOAD BALANCING =============== 22852.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22852.3 LDB: ============= START OF LOAD BALANCING ============== 22852.6 LDB: Largest compute 5796 load 0.019633 is 16.4% of average load 0.119733 LDB: Average compute 0.001324 is 1.1% of average load 0.119733 LDB: TIME 22852.6 LOAD: AVG 0.119733 MAX 0.164184 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.09 MB LDB: TIME 22852.6 LOAD: AVG 0.119733 MAX 0.164184 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.098 MB LDB: TIME 22852.6 LOAD: AVG 0.119733 MAX 0.164184 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.098 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22852.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22852.6 PRESSURE: 8693000 118.546 -110.62 -80.1841 -110.621 -8.44543 -30.8124 -80.1838 -30.8108 -100.444 GPRESSURE: 8693000 179.474 -184.476 -62.4175 -79.9923 30.094 34.98 -172.718 -62.9394 -97.1072 PRESSAVG: 8693000 9.035 -14.9992 -11.4318 -14.9993 6.14735 4.66991 -11.4318 4.6699 1.86507 GPRESSAVG: 8693000 9.01965 -15.5746 -10.8908 -15.183 6.53133 4.62356 -12.2957 4.4109 1.82994 TIMING: 8693000 CPU: 22851, 0.00259303/step Wall: 22851, 0.00259303/step, 0.941413 hours remaining, 208.558594 MB of memory in use. ENERGY: 8693000 602.2610 1734.6377 1728.7471 92.7636 -212547.8398 18374.8145 0.0000 0.0000 34673.1837 -155341.4320 300.7038 -190014.6157 -155239.8987 298.8996 3.2188 37.4869 561181.4938 5.6825 5.7936 PRESSURE: 8694000 104.698 -37.8641 108.874 -37.8653 -77.8748 -111.648 108.874 -111.648 30.8027 GPRESSURE: 8694000 140.818 -107.788 132.109 -32.3059 -10.0372 0.549397 39.772 -193.862 25.4345 PRESSAVG: 8694000 -0.361105 8.74518 -10.2396 8.74522 23.7475 5.97215 -10.2396 5.97214 -8.67393 GPRESSAVG: 8694000 -0.161843 8.90209 -10.1465 8.94001 23.8224 6.4203 -10.2188 5.9237 -8.784 TIMING: 8694000 CPU: 22853.6, 0.00258784/step Wall: 22853.6, 0.00258784/step, 0.93881 hours remaining, 208.773438 MB of memory in use. ENERGY: 8694000 616.6866 1798.8995 1731.8162 99.8617 -212542.3860 18306.4696 0.0000 0.0000 34565.1534 -155423.4991 299.7669 -189988.6525 -155325.4222 299.6742 19.2085 52.0719 561138.9421 4.9041 4.9588 PRESSURE: 8695000 -213.893 65.7735 83.4034 65.7724 -191.264 262.673 83.4025 262.673 211.112 GPRESSURE: 8695000 -202.11 37.1422 17.0773 141.687 -93.0525 262.866 104.534 354.089 200.511 PRESSAVG: 8695000 -12.4769 -1.77051 -13.9205 -1.7705 8.18873 -0.787166 -13.9206 -0.787172 -13.6128 GPRESSAVG: 8695000 -12.8082 -2.03308 -13.7693 -1.73983 8.46175 -1.12921 -14.097 -0.863323 -13.462 TIMING: 8695000 CPU: 22856.1, 0.00258597/step Wall: 22856.1, 0.00258597/step, 0.937413 hours remaining, 208.773438 MB of memory in use. ENERGY: 8695000 627.2067 1845.8268 1708.0575 106.1402 -212326.9033 18426.7464 0.0000 0.0000 34263.9992 -155348.9265 297.1552 -189612.9257 -155256.3429 299.3655 -64.6816 -31.5503 562187.5972 -5.9670 -5.9361 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8695000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8695000 WRITING COORDINATES TO RESTART FILE AT STEP 8695000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8695000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8696000 248.93 -33.9174 -70.4653 -33.9166 185.048 -13.9849 -70.467 -13.9844 331.643 GPRESSURE: 8696000 279.473 -34.2043 -47.3354 -41.2363 222.387 35.352 25.4687 -48.2911 365.998 PRESSAVG: 8696000 -25.0706 -2.36621 -1.61461 -2.36623 7.51442 20.7029 -1.61464 20.7029 24.8643 GPRESSAVG: 8696000 -24.5693 -2.31345 -1.65889 -2.44263 7.17357 20.6481 -1.4952 21.1114 24.7674 TIMING: 8696000 CPU: 22858.8, 0.00262698/step Wall: 22858.8, 0.00262698/step, 0.951549 hours remaining, 208.773438 MB of memory in use. ENERGY: 8696000 623.5378 1774.6495 1713.3772 110.8079 -213001.2444 18569.7638 0.0000 0.0000 34798.0772 -155411.0309 301.7870 -190209.1081 -155315.7848 299.1387 255.2068 289.2861 560569.2706 2.4360 2.4572 LDB: ============= START OF LOAD BALANCING ============== 22862.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 22862.7 LDB: =============== DONE WITH MIGRATION ================ 22862.7 LDB: ============= START OF LOAD BALANCING ============== 22863 LDB: Largest compute 5796 load 0.021202 is 17.7% of average load 0.119727 LDB: Average compute 0.001331 is 1.1% of average load 0.119727 LDB: TIME 22863 LOAD: AVG 0.119727 MAX 0.165618 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.02 MB LDB: TIME 22863 LOAD: AVG 0.119727 MAX 0.165618 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.137 MB LDB: TIME 22863 LOAD: AVG 0.119727 MAX 0.165618 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.137 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22863 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22863 PRESSURE: 8697000 -4.78923 33.9853 -104.628 33.9847 -4.94567 -69.7231 -104.628 -69.7244 13.3726 GPRESSURE: 8697000 7.93237 32.551 -102.67 20.0179 54.4253 -17.6234 -131.15 -92.8829 41.2038 PRESSAVG: 8697000 -25.8164 16.2736 0.115727 16.2736 6.7692 0.384716 0.115767 0.384726 20.3385 GPRESSAVG: 8697000 -25.9191 16.5052 0.379924 16.0527 6.81228 0.489511 0.305462 0.00642437 20.395 TIMING: 8697000 CPU: 22861.4, 0.00258921/step Wall: 22861.4, 0.00258921/step, 0.937149 hours remaining, 207.046875 MB of memory in use. ENERGY: 8697000 591.8149 1817.3765 1727.7573 95.9439 -212517.9506 18359.1818 0.0000 0.0000 34758.6830 -155167.1932 301.4453 -189925.8762 -155073.7802 299.6217 1.2126 34.5205 561236.9818 0.4304 0.4294 PRESSURE: 8698000 50.9655 -1.35831 39.2428 -1.35985 -59.8505 -13.8752 39.2424 -13.8746 -236.943 GPRESSURE: 8698000 58.3012 8.68301 22.6139 17.4411 -29.5482 -28.2146 -42.6707 87.1805 -160.67 PRESSAVG: 8698000 0.29451 -17.8907 12.8134 -17.8907 0.571962 16.0226 12.8134 16.0226 -2.08006 GPRESSAVG: 8698000 0.212329 -17.8622 12.4622 -18.1454 0.692251 15.8728 12.9245 16.0272 -1.87573 TIMING: 8698000 CPU: 22863.9, 0.00257558/step Wall: 22863.9, 0.00257558/step, 0.931502 hours remaining, 207.046875 MB of memory in use. ENERGY: 8698000 609.0027 1721.5319 1708.6785 95.9377 -212247.5155 18226.2756 0.0000 0.0000 34464.6588 -155421.4303 298.8954 -189886.0891 -155321.9168 299.9766 -81.9426 -43.9723 562185.3479 -0.4045 -0.3237 PRESSURE: 8699000 -94.8203 -40.5709 -30.0254 -40.5707 -65.4703 80.0412 -30.0255 80.0409 -41.4809 GPRESSURE: 8699000 -63.9675 -57.7468 12.3396 16.9675 -21.5496 55.3331 -5.08233 81.0454 -40.3789 PRESSAVG: 8699000 -17.8258 -14.8064 30.1346 -14.8063 1.52544 15.7249 30.1346 15.725 13.4194 GPRESSAVG: 8699000 -17.8673 -15.0229 30.201 -14.2857 1.74429 15.5289 30.1192 15.9975 13.1015 TIMING: 8699000 CPU: 22866.5, 0.00257463/step Wall: 22866.5, 0.00257463/step, 0.930443 hours remaining, 207.046875 MB of memory in use. ENERGY: 8699000 617.9009 1817.3097 1732.8817 106.7079 -212215.4346 18121.3831 0.0000 0.0000 34605.2913 -155213.9601 300.1150 -189819.2514 -155122.5679 299.1127 -67.2572 -41.9653 561393.3723 -0.9603 -1.0072 PRESSURE: 8700000 -153.87 107.522 -57.7533 107.523 -19.543 -72.0464 -57.7544 -72.0455 -278.548 GPRESSURE: 8700000 -126.002 150.672 -74.2995 77.2399 49.4032 -154.744 -8.43696 12.5144 -282.378 PRESSAVG: 8700000 -14.2152 7.67745 23.6028 7.67744 4.04401 5.22504 23.6028 5.22505 -5.61232 GPRESSAVG: 8700000 -14.1256 8.24455 23.8099 7.46696 3.96427 5.53491 23.8363 5.08476 -5.87808 TIMING: 8700000 CPU: 22869.1, 0.00258299/step Wall: 22869.1, 0.00258299/step, 0.932746 hours remaining, 207.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8700000 592.7503 1773.1432 1733.0408 102.1826 -211818.5052 17888.5699 0.0000 0.0000 34306.2014 -155422.6170 297.5212 -189728.8184 -155330.0736 298.8871 -150.6535 -119.6590 562266.0441 -5.2612 -5.3465 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8700000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8700000 WRITING COORDINATES TO RESTART FILE AT STEP 8700000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8700000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 22873 LDB: ============== END OF LOAD BALANCING =============== 22873 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22873 LDB: ============= START OF LOAD BALANCING ============== 22873.3 LDB: Largest compute 5796 load 0.021773 is 18.2% of average load 0.119725 LDB: Average compute 0.001330 is 1.1% of average load 0.119725 LDB: TIME 22873.3 LOAD: AVG 0.119725 MAX 0.164912 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.816 MB LDB: TIME 22873.3 LOAD: AVG 0.119725 MAX 0.164912 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.895 MB LDB: TIME 22873.3 LOAD: AVG 0.119725 MAX 0.164912 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.895 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22873.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22873.3 PRESSURE: 8701000 13.264 -48.5315 48.4201 -48.5315 35.9053 54.9236 48.4207 54.924 115.435 GPRESSURE: 8701000 33.7655 14.5125 58.4393 -98.4418 106.979 39.3856 -32.3646 82.8128 115.439 PRESSAVG: 8701000 -19.1742 33.3339 8.73456 33.334 13.8118 33.467 8.73457 33.467 -3.86897 GPRESSAVG: 8701000 -19.1984 33.226 9.06914 33.3575 13.5939 33.4592 8.32511 33.0123 -3.67101 TIMING: 8701000 CPU: 22871.7, 0.00261552/step Wall: 22871.7, 0.00261552/step, 0.943768 hours remaining, 208.898438 MB of memory in use. ENERGY: 8701000 593.2524 1806.3191 1750.1933 99.7741 -212469.5123 18376.4509 0.0000 0.0000 34582.0232 -155261.4993 299.9132 -189843.5225 -155174.7590 299.2413 54.8680 85.3945 562571.4458 -3.0771 -3.0919 PRESSURE: 8702000 -10.8901 79.902 176.384 79.9009 146.431 -10.6015 176.385 -10.6009 260.169 GPRESSURE: 8702000 19.9851 200.071 193.156 -44.8594 198.538 -40.7586 136.327 -18.8116 264.357 PRESSAVG: 8702000 20.8875 7.7813 9.16064 7.78124 -12.5157 -29.2531 9.16065 -29.2532 11.8318 GPRESSAVG: 8702000 21.0169 7.61399 9.44824 8.07889 -12.5174 -29.2797 9.17168 -28.8476 11.8558 TIMING: 8702000 CPU: 22874.3, 0.00258369/step Wall: 22874.3, 0.00258369/step, 0.931563 hours remaining, 208.917969 MB of memory in use. ENERGY: 8702000 589.2460 1772.6495 1741.7367 107.9405 -212349.7089 18365.3803 0.0000 0.0000 34598.4770 -155174.2790 300.0559 -189772.7559 -155080.4241 299.6899 131.9035 160.9598 562652.6844 6.7346 6.7851 PRESSURE: 8703000 78.1389 3.93061 129.022 3.93035 -240.836 131.878 129.022 131.878 56.5942 GPRESSURE: 8703000 169.411 -20.1417 76.2377 45.8034 -232.702 122.479 239.353 194.879 48.9504 PRESSAVG: 8703000 7.71579 4.40514 10.3861 4.4051 6.40824 -3.25603 10.3861 -3.25602 2.37602 GPRESSAVG: 8703000 7.34174 4.98084 9.72526 3.8737 6.5394 -3.59045 11.0232 -2.98546 2.433 TIMING: 8703000 CPU: 22876.9, 0.00258217/step Wall: 22876.9, 0.00258217/step, 0.9303 hours remaining, 208.917969 MB of memory in use. ENERGY: 8703000 622.3289 1811.9245 1727.3743 105.2342 -212408.6086 18322.3171 0.0000 0.0000 34523.7834 -155295.6460 299.4082 -189819.4295 -155205.0645 299.6906 -35.3676 -4.7803 562183.6545 5.5000 5.4380 PRESSURE: 8704000 -170.597 51.0027 -118.682 51.0033 -297.676 25.4998 -118.682 25.4993 -56.6095 GPRESSURE: 8704000 -167.395 83.4882 -184.537 13.5624 -246.789 94.7543 -71.6216 -64.5436 -11.4541 PRESSAVG: 8704000 0.362475 6.73693 -31.4798 6.7369 -19.2254 -36.7016 -31.4798 -36.7016 18.0393 GPRESSAVG: 8704000 0.391057 6.43313 -31.2872 7.2483 -19.2945 -36.3397 -31.869 -36.9641 17.9236 TIMING: 8704000 CPU: 22879.4, 0.00256761/step Wall: 22879.4, 0.00256761/step, 0.924338 hours remaining, 208.917969 MB of memory in use. ENERGY: 8704000 610.6743 1774.2438 1718.5303 100.3760 -212230.1312 17901.7467 0.0000 0.0000 34628.8530 -155495.7071 300.3194 -190124.5600 -155397.7069 299.5224 -174.9608 -141.8795 560279.0313 -0.2745 -0.3266 LDB: ============= START OF LOAD BALANCING ============== 22883.4 LDB: ============== END OF LOAD BALANCING =============== 22883.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22883.4 LDB: ============= START OF LOAD BALANCING ============== 22883.6 LDB: Largest compute 5796 load 0.019633 is 16.4% of average load 0.119699 LDB: Average compute 0.001331 is 1.1% of average load 0.119699 LDB: TIME 22883.6 LOAD: AVG 0.119699 MAX 0.166854 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.098 MB LDB: TIME 22883.6 LOAD: AVG 0.119699 MAX 0.166854 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.117 MB LDB: TIME 22883.6 LOAD: AVG 0.119699 MAX 0.166854 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.117 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22883.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22883.6 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8705000 WRITING COORDINATES TO RESTART FILE AT STEP 8705000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8705000 -431.734 66.0171 -168.379 66.0175 -294.179 30.2871 -168.379 30.2875 -377.979 GPRESSURE: 8705000 -429.594 79.2371 -123.561 93.9865 -240.959 54.7971 -200.556 10.1547 -351.409 PRESSAVG: 8705000 -27.7991 8.31807 1.00879 8.31805 -2.90458 4.94433 1.00881 4.94434 34.6606 GPRESSAVG: 8705000 -27.7096 8.54379 1.19274 8.16027 -3.25906 4.7433 1.30653 4.90041 34.7208 TIMING: 8705000 CPU: 22882.1, 0.0026502/step Wall: 22882.1, 0.0026502/step, 0.953334 hours remaining, 209.101562 MB of memory in use. ENERGY: 8705000 627.3750 1773.5191 1701.1329 100.7517 -212053.2665 17728.2268 0.0000 0.0000 34437.9367 -155684.3243 298.6636 -190122.2610 -155586.0313 298.2031 -367.9641 -340.6540 562748.0292 1.3190 1.2507 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8705000 WRITING VELOCITIES TO RESTART FILE AT STEP 8705000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8706000 -97.575 -134.003 192.172 -134.004 -93.9808 301.4 192.172 301.401 -234.82 GPRESSURE: 8706000 -84.0102 -147.944 204.939 -135.863 -67.6139 323.265 235.58 296.228 -169.592 PRESSAVG: 8706000 -19.3529 -7.31352 -3.46581 -7.31351 12.6758 15.3074 -3.46583 15.3074 23.6568 GPRESSAVG: 8706000 -19.3328 -7.19904 -3.59166 -7.3597 12.7269 15.3326 -3.56058 15.3224 23.4779 TIMING: 8706000 CPU: 22884.7, 0.00258267/step Wall: 22884.7, 0.00258267/step, 0.928325 hours remaining, 209.101562 MB of memory in use. ENERGY: 8706000 649.7489 1845.5343 1718.9194 122.4680 -212406.0604 18238.2428 0.0000 0.0000 34547.1303 -155284.0167 299.6106 -189831.1470 -155193.3486 298.8117 -142.1252 -107.0720 562427.0607 5.6599 5.6240 PRESSURE: 8707000 -79.2752 46.4931 -9.38558 46.493 74.3401 98.6575 -9.38593 98.6579 -285.044 GPRESSURE: 8707000 -67.5632 -0.549398 -29.3457 96.5754 132.121 35.5273 -125.857 148.905 -251.83 PRESSAVG: 8707000 32.5052 5.56909 6.86244 5.5691 -23.0163 11.736 6.86244 11.736 2.93674 GPRESSAVG: 8707000 32.2916 5.40109 7.09034 5.82282 -23.1462 11.6832 6.62766 11.7687 2.8439 TIMING: 8707000 CPU: 22887.2, 0.00257399/step Wall: 22887.2, 0.00257399/step, 0.92449 hours remaining, 209.101562 MB of memory in use. ENERGY: 8707000 571.8679 1740.4815 1715.6672 94.9255 -212218.4673 18177.5684 0.0000 0.0000 34672.0710 -155245.8858 300.6942 -189917.9568 -155158.3522 299.7092 -96.6598 -62.4240 562671.5144 4.1419 3.9964 PRESSURE: 8708000 120.255 -10.2359 -65.7946 -10.2357 56.6081 49.5624 -65.7959 49.5636 113.951 GPRESSURE: 8708000 145.105 -36.6387 -27.4527 -20.3069 131.499 32.9385 -55.4148 50.9885 99.8865 PRESSAVG: 8708000 -4.70651 6.14179 -19.6516 6.14175 46.8465 -4.73911 -19.6516 -4.7391 -29.053 GPRESSAVG: 8708000 -4.77998 6.17014 -19.5366 6.32307 46.7705 -4.85372 -19.7492 -4.28635 -28.8951 TIMING: 8708000 CPU: 22889.8, 0.00258781/step Wall: 22889.8, 0.00258781/step, 0.928737 hours remaining, 209.101562 MB of memory in use. ENERGY: 8708000 554.2707 1838.3276 1728.9318 101.0656 -212347.6764 18339.1193 0.0000 0.0000 34594.8545 -155191.1070 300.0245 -189785.9615 -155089.8765 299.1604 96.9381 125.4968 561343.0030 4.3623 4.3652 LDB: ============= START OF LOAD BALANCING ============== 22893.8 LDB: ============== END OF LOAD BALANCING =============== 22893.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22893.8 LDB: ============= START OF LOAD BALANCING ============== 22894 LDB: Largest compute 5796 load 0.021801 is 18.2% of average load 0.119726 LDB: Average compute 0.001329 is 1.1% of average load 0.119726 LDB: TIME 22894 LOAD: AVG 0.119726 MAX 0.165133 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.84 MB LDB: TIME 22894 LOAD: AVG 0.119726 MAX 0.165133 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.914 MB LDB: TIME 22894 LOAD: AVG 0.119726 MAX 0.165133 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.914 MB LDB: ============== END OF LOAD BALANCING =============== 22894 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 22894 Info: useSync: 0 useProxySync: 0 PRESSURE: 8709000 -184.332 59.4448 -29.4553 59.4443 218.252 -8.31872 -29.4552 -8.32083 24.7948 GPRESSURE: 8709000 -203.504 66.5989 10.9834 90.1636 249.304 -85.8039 35.8073 38.5371 125.344 PRESSAVG: 8709000 24.6604 -10.2999 6.3812 -10.2999 3.75471 19.1123 6.38122 19.1123 -21.5292 GPRESSAVG: 8709000 24.5101 -10.2702 6.29005 -10.4324 3.93622 19.1249 6.96074 18.6378 -21.4336 TIMING: 8709000 CPU: 22892.4, 0.00259686/step Wall: 22892.4, 0.00259686/step, 0.931263 hours remaining, 208.527344 MB of memory in use. ENERGY: 8709000 606.4718 1820.2120 1723.8347 112.4163 -212251.9512 18204.6340 0.0000 0.0000 34524.4017 -155259.9808 299.4135 -189784.3825 -155167.1250 299.3729 19.5715 57.0479 561273.0009 2.2953 2.3376 PRESSURE: 8710000 -88.5141 -163.098 71.687 -163.098 -83.6353 12.3077 71.6866 12.3083 -74.0127 GPRESSURE: 8710000 -28.7808 -224.743 60.6285 -116.49 -64.4405 -0.302826 58.3017 74.97 -50.6405 PRESSAVG: 8710000 -10.0429 -4.37054 6.85751 -4.37054 -0.316464 -16.7429 6.85748 -16.7429 -4.62544 GPRESSAVG: 8710000 -9.99044 -4.42163 6.71144 -4.48046 -0.273657 -16.3485 6.17027 -16.7556 -4.8336 TIMING: 8710000 CPU: 22895, 0.00257943/step Wall: 22895, 0.00257943/step, 0.924294 hours remaining, 208.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8710000 603.6482 1783.5431 1703.3030 100.9046 -212154.1281 18166.0294 0.0000 0.0000 34572.4468 -155224.2531 299.8302 -189796.6999 -155132.5290 299.5984 -82.0540 -47.9539 560668.0887 -4.9949 -5.0326 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8710000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8710000 WRITING COORDINATES TO RESTART FILE AT STEP 8710000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8710000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8711000 84.9387 -12.544 179.596 -12.5438 102.386 59.027 179.596 59.0261 169.79 GPRESSURE: 8711000 129.337 49.0572 193.396 -7.95947 132.66 112.279 129.107 34.0488 206.072 PRESSAVG: 8711000 -18.4736 17.3089 21.2346 17.3089 10.6482 -20.5105 21.2346 -20.5105 18.45 GPRESSAVG: 8711000 -18.3145 17.3847 21.0138 17.1617 10.4922 -20.8266 21.562 -20.4728 18.539 TIMING: 8711000 CPU: 22897.6, 0.00260941/step Wall: 22897.6, 0.00260941/step, 0.934313 hours remaining, 208.722656 MB of memory in use. ENERGY: 8711000 609.0943 1800.3072 1709.7475 104.6392 -212346.3846 18413.7002 0.0000 0.0000 34620.5758 -155088.3204 300.2476 -189708.8962 -154996.8032 299.7461 119.0385 156.0231 561668.8386 3.5415 3.5722 PRESSURE: 8712000 -228.029 -127.683 68.4159 -127.683 -211.037 134.883 68.4159 134.883 -443.768 GPRESSURE: 8712000 -189.073 -177.089 0.75644 -119.038 -165.49 131.19 193.906 43.0161 -426.955 PRESSAVG: 8712000 -24.3804 -13.5713 -23.7618 -13.5713 -2.62428 -4.62031 -23.7618 -4.62031 12.5781 GPRESSAVG: 8712000 -24.2912 -13.6366 -23.5735 -13.1911 -2.8205 -4.58739 -23.8306 -4.55812 12.6127 TIMING: 8712000 CPU: 22900.2, 0.00257571/step Wall: 22900.2, 0.00257571/step, 0.921531 hours remaining, 208.722656 MB of memory in use. ENERGY: 8712000 595.3093 1811.6490 1743.6003 85.6467 -211598.3874 17777.6927 0.0000 0.0000 34685.6775 -154898.8118 300.8122 -189584.4894 -154809.2233 300.3757 -294.2781 -260.5059 564056.4169 -4.8089 -4.8330 LDB: ============= START OF LOAD BALANCING ============== 22904.1 LDB: ============== END OF LOAD BALANCING =============== 22904.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22904.1 LDB: ============= START OF LOAD BALANCING ============== 22904.4 LDB: Largest compute 5795 load 0.021094 is 17.6% of average load 0.119700 LDB: Average compute 0.001329 is 1.1% of average load 0.119700 LDB: TIME 22904.4 LOAD: AVG 0.1197 MAX 0.167288 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.348 MB LDB: TIME 22904.4 LOAD: AVG 0.1197 MAX 0.167288 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.551 MB LDB: TIME 22904.4 LOAD: AVG 0.1197 MAX 0.167288 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.551 MB LDB: ============== END OF LOAD BALANCING =============== 22904.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22904.4 PRESSURE: 8713000 -393.941 85.0828 186.014 85.0814 -357.789 -40.8874 186.014 -40.887 -161.207 GPRESSURE: 8713000 -340.274 95.5529 110.052 14.0912 -341.051 81.5954 171.802 -41.0488 -131.342 PRESSAVG: 8713000 9.12221 -4.79377 -16.1014 -4.79377 9.28717 3.99555 -16.1014 3.99553 -28.1731 GPRESSAVG: 8713000 8.7637 -4.70186 -16.1873 -5.29319 9.18565 4.07237 -16.251 3.67911 -27.9696 TIMING: 8713000 CPU: 22902.8, 0.00258533/step Wall: 22902.8, 0.00258533/step, 0.924254 hours remaining, 208.363281 MB of memory in use. ENERGY: 8713000 595.7006 1828.5087 1732.8813 100.5397 -211502.4943 17612.7572 0.0000 0.0000 34477.8766 -155154.2301 299.0100 -189632.1067 -155056.2966 299.7220 -304.3121 -270.8890 563115.5752 -3.2546 -3.3401 PRESSURE: 8714000 -19.5731 -55.1623 121.44 -55.1633 -167.855 62.0183 121.44 62.019 185.366 GPRESSURE: 8714000 25.9264 -110.06 128.991 -21.4037 -147.943 47.2682 82.5131 121.53 227.719 PRESSAVG: 8714000 14.3732 9.25796 7.04621 9.25791 -15.41 -3.28583 7.04618 -3.28585 -5.79652 GPRESSAVG: 8714000 14.3966 9.19949 7.38401 9.5032 -15.5708 -3.38279 7.01667 -3.45233 -5.67771 TIMING: 8714000 CPU: 22905.4, 0.00257191/step Wall: 22905.4, 0.00257191/step, 0.918743 hours remaining, 208.566406 MB of memory in use. ENERGY: 8714000 597.3154 1765.0669 1724.3039 107.0178 -212241.2491 18246.9499 0.0000 0.0000 34613.7452 -155186.8500 300.1883 -189800.5953 -155092.6525 299.4849 -0.6873 35.2340 562504.6213 -2.2778 -2.2840 PRESSURE: 8715000 -404.773 -104.181 -49.5633 -104.181 -143.003 -76.253 -49.5634 -76.2526 23.4903 GPRESSURE: 8715000 -312.662 -49.4778 -41.0815 34.3613 -136.715 -37.5931 -34.3315 -126.302 25.9556 PRESSAVG: 8715000 -11.4258 -15.1544 3.47569 -15.1544 -2.12137 18.4179 3.47566 18.4179 16.2423 GPRESSAVG: 8715000 -11.5082 -14.9572 3.38598 -15.7247 -1.99782 19.0884 3.43338 18.794 16.3281 TIMING: 8715000 CPU: 22907.9, 0.00257558/step Wall: 22907.9, 0.00257558/step, 0.919338 hours remaining, 208.566406 MB of memory in use. ENERGY: 8715000 568.4468 1790.0733 1706.7235 94.5657 -211627.2834 17845.0687 0.0000 0.0000 34476.4152 -155145.9901 298.9974 -189622.4054 -155046.8744 299.8788 -174.7621 -141.1405 562809.0427 0.8984 0.9407 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8715000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8715000 WRITING COORDINATES TO RESTART FILE AT STEP 8715000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8715000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8716000 99.5502 111.77 -17.176 111.771 102.257 -49.2589 -17.1762 -49.2578 181.792 GPRESSURE: 8716000 154.564 149.432 12.513 59.4914 125.508 -81.3958 -20.1196 -99.4992 196.631 PRESSAVG: 8716000 35.8753 36.5868 -5.71433 36.5868 -29.5818 -12.6784 -5.71433 -12.6784 -9.15121 GPRESSAVG: 8716000 36.0414 36.3441 -5.45447 36.79 -29.8161 -12.6771 -5.68411 -12.634 -9.11436 TIMING: 8716000 CPU: 22910.5, 0.00259752/step Wall: 22910.5, 0.00259752/step, 0.926448 hours remaining, 208.566406 MB of memory in use. ENERGY: 8716000 581.8163 1803.4054 1693.2784 98.5043 -212333.2239 18482.8970 0.0000 0.0000 34428.9714 -155244.3510 298.5859 -189673.3224 -155149.3248 299.8104 127.8665 158.9008 562710.7194 -0.9526 -0.9630 LDB: ============= START OF LOAD BALANCING ============== 22914.5 LDB: ============== END OF LOAD BALANCING =============== 22914.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22914.5 LDB: ============= START OF LOAD BALANCING ============== 22914.7 LDB: Largest compute 5795 load 0.022502 is 18.8% of average load 0.119665 LDB: Average compute 0.001326 is 1.1% of average load 0.119665 LDB: TIME 22914.7 LOAD: AVG 0.119665 MAX 0.171309 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.867 MB LDB: TIME 22914.7 LOAD: AVG 0.119665 MAX 0.171309 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.074 MB LDB: TIME 22914.7 LOAD: AVG 0.119665 MAX 0.171309 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.074 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22914.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22914.7 PRESSURE: 8717000 -221.609 -213.872 63.6639 -213.871 20.8872 29.7368 63.6643 29.7371 37.6823 GPRESSURE: 8717000 -143.112 -340.294 -29.7208 -144.527 41.469 -44.2054 157.654 94.2293 47.2229 PRESSAVG: 8717000 -7.72232 -27.184 -21.3715 -27.184 -18.9365 10.4605 -21.3716 10.4605 40.7308 GPRESSAVG: 8717000 -7.9611 -27.1041 -21.4034 -27.0981 -18.5303 10.5539 -21.1078 10.3275 40.6767 TIMING: 8717000 CPU: 22913.1, 0.00259737/step Wall: 22913.1, 0.00259737/step, 0.925675 hours remaining, 208.585938 MB of memory in use. ENERGY: 8717000 615.2531 1793.9930 1715.4800 110.0065 -212147.0210 18129.2866 0.0000 0.0000 34558.6237 -155224.3780 299.7103 -189783.0017 -155128.5323 299.2302 -54.3465 -18.1401 562352.8425 4.6906 4.7284 PRESSURE: 8718000 8.62727 25.8006 37.1823 25.8015 -22.9128 39.2681 37.1821 39.2682 -240.592 GPRESSURE: 8718000 35.6399 15.4364 -52.489 23.9166 -21.6717 8.9642 8.53089 44.3856 -160.752 PRESSAVG: 8718000 24.1711 -21.4801 24.048 -21.4801 -39.6082 -4.09746 24.048 -4.09747 -2.70537 GPRESSAVG: 8718000 24.0495 -21.3944 23.704 -21.4849 -39.6556 -4.52539 24.4006 -3.93038 -2.5889 TIMING: 8718000 CPU: 22915.7, 0.00258074/step Wall: 22915.7, 0.00258074/step, 0.919031 hours remaining, 208.789062 MB of memory in use. ENERGY: 8718000 612.6833 1815.9651 1688.9277 102.5429 -212154.1974 18076.9671 0.0000 0.0000 34666.9612 -155190.1500 300.6499 -189857.1112 -155104.3807 299.3216 -84.9592 -48.9279 563065.6379 -6.0475 -6.0650 PRESSURE: 8719000 -66.8356 -111.131 109.479 -111.131 -119.507 118.544 109.48 118.544 -113.879 GPRESSURE: 8719000 -7.89496 -36.276 65.7124 -168.741 -113.155 118.852 81.1482 96.9948 -75.882 PRESSAVG: 8719000 -12.1157 -36.5731 -20.0989 -36.5731 -15.8013 15.3801 -20.0989 15.3801 13.8625 GPRESSAVG: 8719000 -11.8949 -36.633 -19.8041 -36.9882 -15.6501 15.6797 -20.4763 14.8953 13.7393 TIMING: 8719000 CPU: 22918.3, 0.00257892/step Wall: 22918.3, 0.00257892/step, 0.917665 hours remaining, 208.789062 MB of memory in use. ENERGY: 8719000 616.0324 1806.1994 1733.7005 98.5125 -212195.5576 18323.7769 0.0000 0.0000 34449.6905 -155167.6453 298.7656 -189617.3358 -155068.8901 299.1656 -100.0739 -65.6441 563240.7240 -4.6848 -4.6019 PRESSURE: 8720000 -0.156546 46.4895 -2.47113 46.4902 -34.1823 82.2028 -2.47082 82.2032 50.9038 GPRESSURE: 8720000 46.4438 -49.8324 41.5938 75.0547 -31.4278 72.1737 -6.5533 73.8312 107.574 PRESSAVG: 8720000 -8.81444 -22.0257 10.4013 -22.0258 -30.8674 26.4973 10.4013 26.4973 44.6746 GPRESSAVG: 8720000 -8.84257 -22.3204 10.4273 -21.8489 -31.0599 25.8977 10.4137 27.2826 44.9487 TIMING: 8720000 CPU: 22920.9, 0.00257442/step Wall: 22920.9, 0.00257442/step, 0.915351 hours remaining, 208.789062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8720000 598.2165 1848.2062 1714.4347 115.3077 -212078.1281 18265.9603 0.0000 0.0000 34544.7037 -154991.2991 299.5896 -189536.0028 -154895.2584 300.3183 5.5216 40.8633 562347.0887 1.6643 1.6821 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8720000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8720000 WRITING COORDINATES TO RESTART FILE AT STEP 8720000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8720000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 22924.8 LDB: ============== END OF LOAD BALANCING =============== 22924.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22924.9 LDB: ============= START OF LOAD BALANCING ============== 22925.1 LDB: Largest compute 5795 load 0.021830 is 18.2% of average load 0.119729 LDB: Average compute 0.001329 is 1.1% of average load 0.119729 LDB: TIME 22925.1 LOAD: AVG 0.119729 MAX 0.171744 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.715 MB LDB: TIME 22925.1 LOAD: AVG 0.119729 MAX 0.171744 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.855 MB LDB: TIME 22925.1 LOAD: AVG 0.119729 MAX 0.171744 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.855 MB LDB: ============== END OF LOAD BALANCING =============== 22925.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22925.1 PRESSURE: 8721000 50.9207 -60.9773 -67.2699 -60.9773 -94.249 98.7246 -67.2696 98.7249 1.43168 GPRESSURE: 8721000 108.256 -55.0483 -49.6114 -94.8132 -51.6521 104.534 11.9466 115.446 1.32769 PRESSAVG: 8721000 -33.2824 0.484727 3.4384 0.484713 22.6916 2.00037 3.43841 2.00037 19.0025 GPRESSAVG: 8721000 -33.4445 0.698841 3.26442 0.260763 23.0825 2.72553 3.62236 1.27252 18.7621 TIMING: 8721000 CPU: 22923.5, 0.00265869/step Wall: 22923.5, 0.00265869/step, 0.944575 hours remaining, 207.152344 MB of memory in use. ENERGY: 8721000 619.8222 1761.9330 1720.2409 98.1980 -212406.0131 18290.7810 0.0000 0.0000 34685.1033 -155229.9347 300.8072 -189915.0380 -155131.3836 299.7297 -13.9655 19.3106 561014.2949 2.8039 2.8000 PRESSURE: 8722000 96.9771 -192.861 -79.0286 -192.862 47.4355 -85.0582 -79.028 -85.0569 -73.9898 GPRESSURE: 8722000 106.861 -186.965 -80.0055 -236.679 61.9455 -13.5249 -121.148 -159.998 7.12697 PRESSAVG: 8722000 11.6908 -17.5447 -2.63509 -17.5447 -21.4873 -12.4508 -2.63508 -12.4508 -21.0931 GPRESSAVG: 8722000 11.7197 -17.315 -2.73331 -17.3217 -21.7136 -12.57 -2.89555 -12.0955 -20.958 TIMING: 8722000 CPU: 22926.1, 0.00257515/step Wall: 22926.1, 0.00257515/step, 0.914177 hours remaining, 207.796875 MB of memory in use. ENERGY: 8722000 608.3665 1793.0277 1714.4686 105.3960 -212563.1139 18589.2877 0.0000 0.0000 34597.6752 -155154.8922 300.0490 -189752.5674 -155063.8530 299.5278 23.4743 58.6444 562714.8301 -10.2965 -10.3173 PRESSURE: 8723000 126.872 -108.44 -53.1159 -108.439 -217.543 52.1574 -53.1152 52.1584 -84.8107 GPRESSURE: 8723000 152.146 -99.3355 18.5213 -155.396 -208.92 13.9151 -36.3772 65.2959 -15.5331 PRESSAVG: 8723000 -19.0492 -19.8803 -9.10485 -19.8803 -21.6942 26.0621 -9.10484 26.0622 29.6592 GPRESSAVG: 8723000 -19.085 -20.3479 -9.17592 -19.2741 -21.8015 25.8987 -8.65765 25.988 29.8598 TIMING: 8723000 CPU: 22928.7, 0.00260057/step Wall: 22928.7, 0.00260057/step, 0.92248 hours remaining, 207.796875 MB of memory in use. ENERGY: 8723000 588.4278 1783.5873 1699.6833 105.3337 -212467.1752 18277.7269 0.0000 0.0000 34426.7247 -155585.6915 298.5664 -190012.4162 -155495.3110 299.0617 -58.4939 -24.1024 561202.6078 -3.6947 -3.6756 PRESSURE: 8724000 9.41502 6.035 12.7109 6.03485 -50.3181 -128.988 12.7107 -128.987 -357.579 GPRESSURE: 8724000 47.9541 8.38223 2.79407 16.1016 -49.8147 -71.1759 55.389 -126.047 -295.839 PRESSAVG: 8724000 -21.8862 -3.47189 -6.8067 -3.47188 15.4117 37.0627 -6.80669 37.0628 15.3574 GPRESSAVG: 8724000 -21.7519 -3.32295 -6.74967 -3.66751 15.5283 37.2767 -7.00257 36.7032 15.1114 TIMING: 8724000 CPU: 22931.3, 0.00257584/step Wall: 22931.3, 0.00257584/step, 0.912992 hours remaining, 207.796875 MB of memory in use. ENERGY: 8724000 605.4749 1811.6006 1708.3656 110.2658 -212555.2842 18308.1109 0.0000 0.0000 34779.3051 -155232.1614 301.6242 -190011.4664 -155134.2896 298.6315 -132.8274 -99.2331 563381.4972 2.9610 2.9626 LDB: ============= START OF LOAD BALANCING ============== 22935.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 22935.2 LDB: =============== DONE WITH MIGRATION ================ 22935.2 LDB: ============= START OF LOAD BALANCING ============== 22935.5 LDB: Largest compute 5795 load 0.023201 is 19.4% of average load 0.119746 LDB: Average compute 0.001333 is 1.1% of average load 0.119746 LDB: TIME 22935.5 LOAD: AVG 0.119746 MAX 0.164697 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.816 MB LDB: TIME 22935.5 LOAD: AVG 0.119746 MAX 0.164697 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.883 MB LDB: TIME 22935.5 LOAD: AVG 0.119746 MAX 0.164697 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.883 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22935.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22935.5 PRESSURE: 8725000 58.485 -125.897 1.41311 -125.898 50.6176 -297.05 1.41241 -297.051 255.386 GPRESSURE: 8725000 123.447 -51.2644 42.9092 -135.589 83.7578 -183.037 -66.8117 -296.877 265.634 PRESSAVG: 8725000 29.5169 8.52708 9.08968 8.52712 15.1634 -5.51844 9.08967 -5.51843 -26.0105 GPRESSAVG: 8725000 29.5428 8.44211 9.75028 8.38878 15.1176 -5.65868 9.06353 -5.53051 -26.0674 TIMING: 8725000 CPU: 22933.9, 0.002623/step Wall: 22933.9, 0.002623/step, 0.928978 hours remaining, 209.156250 MB of memory in use. ENERGY: 8725000 581.7583 1777.4094 1719.1435 96.8090 -212033.8071 18331.1233 0.0000 0.0000 34498.2791 -155029.2844 299.1870 -189527.5635 -154936.2770 300.2321 121.4962 157.6126 561876.6099 6.2233 6.1977 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8725000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8725000 WRITING COORDINATES TO RESTART FILE AT STEP 8725000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8725000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8726000 -26.5332 133.742 -112.427 133.742 151.406 -40.9771 -112.428 -40.9765 -241.864 GPRESSURE: 8726000 -11.522 172.962 -62.0665 139.055 162.109 52.2191 -105.286 37.2757 -171.716 PRESSAVG: 8726000 -11.199 -19.8195 22.0604 -19.8195 7.05059 -8.46871 22.0604 -8.46874 5.69552 GPRESSAVG: 8726000 -11.5586 -19.5339 21.5631 -20.3755 7.16186 -8.31776 21.9824 -8.24549 5.48414 TIMING: 8726000 CPU: 22936.6, 0.00270694/step Wall: 22936.6, 0.00270694/step, 0.957957 hours remaining, 209.359375 MB of memory in use. ENERGY: 8726000 580.2041 1808.5781 1719.0420 115.5860 -212332.1730 18187.0549 0.0000 0.0000 34475.4819 -155446.2259 298.9893 -189921.7079 -155347.9157 299.6026 -38.9969 -7.0431 561788.7005 0.5157 0.3625 PRESSURE: 8727000 -87.5766 19.05 98.2591 19.0512 -104.472 98.9383 98.2604 98.9379 261.119 GPRESSURE: 8727000 -109.798 -54.6514 99.4244 75.5577 -35.171 68.8137 171.051 69.8558 301.216 PRESSAVG: 8727000 -7.25624 -24.0507 34.1386 -24.0507 8.92816 25.3336 34.1386 25.3336 10.4692 GPRESSAVG: 8727000 -7.14827 -24.7245 34.7066 -23.746 8.79684 25.0642 34.2123 24.9204 10.4609 TIMING: 8727000 CPU: 22939.2, 0.00258035/step Wall: 22939.2, 0.00258035/step, 0.912439 hours remaining, 209.359375 MB of memory in use. ENERGY: 8727000 620.3750 1771.1085 1694.3494 95.0358 -212276.5729 18285.7700 0.0000 0.0000 34517.5262 -155292.4079 299.3539 -189809.9341 -155204.1529 299.2368 23.0234 52.0823 561245.2379 4.0471 4.0365 PRESSURE: 8728000 96.3623 -62.6921 -37.6881 -62.692 64.8707 64.4992 -37.6883 64.5006 223.509 GPRESSURE: 8728000 164.713 51.8371 25.9976 -102.827 89.6471 131.597 -60.9839 7.43721 233.927 PRESSAVG: 8728000 -0.302861 -1.2866 -23.2398 -1.28665 -15.4802 4.96295 -23.2399 4.96297 12.4051 GPRESSAVG: 8728000 -0.0906564 -0.650206 -23.5992 -1.0593 -15.4308 5.0963 -22.9519 5.07907 12.1514 TIMING: 8728000 CPU: 22941.8, 0.00257255/step Wall: 22941.8, 0.00257255/step, 0.908967 hours remaining, 209.359375 MB of memory in use. ENERGY: 8728000 593.1863 1768.6599 1736.1623 116.5192 -212392.0798 18483.1438 0.0000 0.0000 34478.7103 -155215.6980 299.0173 -189694.4083 -155119.5209 299.8355 128.2474 162.7623 561738.8993 -1.1260 -1.1234 LDB: ============= START OF LOAD BALANCING ============== 22945.7 LDB: ============== END OF LOAD BALANCING =============== 22945.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22945.7 LDB: ============= START OF LOAD BALANCING ============== 22945.9 LDB: Largest compute 5795 load 0.021516 is 18.0% of average load 0.119669 LDB: Average compute 0.001338 is 1.1% of average load 0.119669 LDB: TIME 22945.9 LOAD: AVG 0.119669 MAX 0.164664 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.559 MB LDB: TIME 22945.9 LOAD: AVG 0.119669 MAX 0.164664 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.762 MB LDB: TIME 22945.9 LOAD: AVG 0.119669 MAX 0.164664 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.762 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22945.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22946 PRESSURE: 8729000 182.619 -85.3955 -130.95 -85.3958 -51.1193 -87.0386 -130.95 -87.0404 137.026 GPRESSURE: 8729000 249.95 -79.6896 -151.989 -21.1398 -39.5285 -22.3092 -57.1612 -90.7268 157.204 PRESSAVG: 8729000 -5.82682 -12.321 -15.7389 -12.321 -5.31389 -26.5308 -15.7389 -26.5308 9.21394 GPRESSAVG: 8729000 -5.74245 -13.0665 -16.102 -12.0961 -5.47815 -26.8559 -15.6522 -26.3908 9.34465 TIMING: 8729000 CPU: 22944.4, 0.0026003/step Wall: 22944.4, 0.0026003/step, 0.918051 hours remaining, 208.550781 MB of memory in use. ENERGY: 8729000 598.4473 1815.5326 1699.6660 100.3117 -212479.5743 18455.2799 0.0000 0.0000 34528.3005 -155282.0364 299.4473 -189810.3369 -155184.8971 299.1082 89.5084 122.5418 562572.9543 -0.6423 -0.6253 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8730000 WRITING COORDINATES TO RESTART FILE AT STEP 8730000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8730000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8730000 -107.192 -83.9044 -166.734 -83.9028 -95.9782 12.5565 -166.733 12.5572 -36.2107 GPRESSURE: 8730000 -65.5922 -78.8834 -160.1 -34.2483 -46.7812 -15.6906 -158.399 20.112 -25.5825 PRESSAVG: 8730000 26.6685 3.13741 14.2081 3.13741 -40.545 -23.1117 14.2081 -23.1117 2.55944 GPRESSAVG: 8730000 26.6435 3.68291 14.6387 2.63389 -40.4404 -23.2394 13.9225 -22.7304 2.43604 TIMING: 8730000 CPU: 22947.1, 0.00269924/step Wall: 22947.1, 0.00269924/step, 0.95223 hours remaining, 208.878906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8730000 587.0607 1763.6393 1719.7270 100.3882 -212133.7043 18045.9669 0.0000 0.0000 34848.2268 -155068.6954 302.2219 -189916.9222 -154981.5603 299.9455 -79.7938 -45.9853 560249.4271 -3.7723 -3.7870 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8730000 PRESSURE: 8731000 102.676 -16.2675 -6.53279 -16.2681 -145.726 -81.6911 -6.53133 -81.692 -133.843 GPRESSURE: 8731000 117.658 -44.2151 27.9295 -12.2996 -129.025 -156.448 -44.7502 -93.5961 -69.0629 PRESSAVG: 8731000 -25.419 21.7785 -17.0836 21.7785 24.4152 -41.1027 -17.0835 -41.1027 -2.42749 GPRESSAVG: 8731000 -25.7121 21.3514 -17.2662 22.2378 24.5468 -40.651 -17.0686 -41.2011 -2.42942 TIMING: 8731000 CPU: 22949.6, 0.00257602/step Wall: 22949.6, 0.00257602/step, 0.908045 hours remaining, 208.878906 MB of memory in use. ENERGY: 8731000 624.1946 1799.0043 1679.0269 95.8582 -211993.7180 18090.4353 0.0000 0.0000 34654.6852 -155050.5134 300.5434 -189705.1986 -154952.8157 300.4086 -58.9642 -26.8099 561096.5688 -1.1438 -1.1982 PRESSURE: 8732000 11.0588 12.4174 -195.293 12.4174 -183.952 -35.4164 -195.292 -35.417 -262.48 GPRESSURE: 8732000 5.92009 -10.89 -214.103 22.9886 -105.103 1.4366 -91.1831 -39.5199 -221.44 PRESSAVG: 8732000 32.1518 3.23016 11.9083 3.23017 -45.4219 -13.1532 11.9083 -13.1533 31.8868 GPRESSAVG: 8732000 32.2941 3.33255 11.9352 3.30225 -45.3766 -13.5485 11.6067 -13.1867 31.7791 TIMING: 8732000 CPU: 22952.2, 0.002576/step Wall: 22952.2, 0.002576/step, 0.907324 hours remaining, 208.878906 MB of memory in use. ENERGY: 8732000 624.8354 1724.1290 1697.7650 97.3756 -211843.7066 18091.1536 0.0000 0.0000 34371.2171 -155237.2309 298.0850 -189608.4480 -155142.5428 299.6474 -145.1243 -106.8744 563885.8721 6.2056 6.2322 LDB: ============= START OF LOAD BALANCING ============== 22956.1 LDB: ============== END OF LOAD BALANCING =============== 22956.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22956.1 LDB: ============= START OF LOAD BALANCING ============== 22956.4 LDB: Largest compute 5839 load 0.022303 is 18.6% of average load 0.119726 LDB: Average compute 0.001326 is 1.1% of average load 0.119726 LDB: TIME 22956.4 LOAD: AVG 0.119726 MAX 0.162722 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.359 MB LDB: TIME 22956.4 LOAD: AVG 0.119726 MAX 0.162722 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.379 MB LDB: TIME 22956.4 LOAD: AVG 0.119726 MAX 0.162722 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.379 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 22956.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22956.4 PRESSURE: 8733000 22.011 -76.3556 38.8779 -76.3558 -134.717 -11.947 38.8782 -11.9467 -83.3409 GPRESSURE: 8733000 35.6677 -118.281 43.8732 -19.5498 -70.5377 9.32945 57.8243 -75.4451 -54.6891 PRESSAVG: 8733000 14.5191 -26.3656 30.3313 -26.3656 11.2949 -0.204571 30.3313 -0.204523 -13.7556 GPRESSAVG: 8733000 14.2867 -26.4674 30.4624 -26.2346 11.5283 -0.398191 30.6051 -0.342614 -13.6939 TIMING: 8733000 CPU: 22954.8, 0.00258811/step Wall: 22954.8, 0.00258811/step, 0.910872 hours remaining, 209.351562 MB of memory in use. ENERGY: 8733000 613.8665 1834.4357 1730.1717 97.6083 -212239.4204 18282.8994 0.0000 0.0000 34501.4083 -155179.0305 299.2141 -189680.4388 -155087.9719 300.2541 -65.3491 -29.8530 561976.2547 4.0195 4.0403 PRESSURE: 8734000 -38.0873 -66.0811 38.9089 -66.0813 -97.8129 99.2199 38.9089 99.2192 -37.0278 GPRESSURE: 8734000 -31.0415 -78.0719 86.8184 -105.364 -43.671 76.2098 26.5469 68.5629 -0.331347 PRESSAVG: 8734000 38.0499 -16.6172 7.63605 -16.6172 1.38881 -20.7009 7.63606 -20.701 -46.9222 GPRESSAVG: 8734000 38.1188 -16.4337 7.34927 -16.907 1.41403 -20.4841 7.71007 -20.8243 -46.7999 TIMING: 8734000 CPU: 22957.4, 0.00257714/step Wall: 22957.4, 0.00257714/step, 0.906295 hours remaining, 209.933594 MB of memory in use. ENERGY: 8734000 593.4660 1777.7814 1700.3692 95.5295 -212219.4457 18279.8161 0.0000 0.0000 34518.9524 -155253.5311 299.3663 -189772.4836 -155167.3296 299.9644 -57.6426 -25.0146 561569.4584 -2.4945 -2.4224 PRESSURE: 8735000 15.3761 156.515 68.7356 156.515 -88.2941 0.491959 68.7369 0.491831 -248.917 GPRESSURE: 8735000 70.689 164.1 129.317 118.091 -38.9204 -13.6934 19.8001 0.819081 -250.473 PRESSAVG: 8735000 -10.1716 2.73591 36.6648 2.73591 5.72505 10.8451 36.6648 10.8451 15.3484 GPRESSAVG: 8735000 -10.0015 2.9594 36.9625 2.75873 5.81343 10.6413 36.6252 10.9488 14.9892 TIMING: 8735000 CPU: 22960, 0.00258322/step Wall: 22960, 0.00258322/step, 0.907715 hours remaining, 209.933594 MB of memory in use. ENERGY: 8735000 606.9816 1797.5735 1727.9226 117.7533 -212037.6631 18099.5700 0.0000 0.0000 34339.6188 -155348.2432 297.8110 -189687.8620 -155250.1350 299.5337 -107.2782 -72.9014 559895.4681 3.6340 3.6004 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8735000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8735000 WRITING COORDINATES TO RESTART FILE AT STEP 8735000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8735000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8736000 -78.7902 -12.5565 41.9147 -12.5564 -386.985 55.1587 41.9148 55.1603 8.91109 GPRESSURE: 8736000 -61.0692 16.1737 45.3415 -61.7327 -335.116 76.9328 88.7801 64.9184 27.665 PRESSAVG: 8736000 5.83656 6.99325 -1.01798 6.99323 -1.01492 -4.38832 -1.01797 -4.38828 0.596544 GPRESSAVG: 8736000 6.21677 6.49214 -1.68072 6.72021 -1.48712 -4.26104 -0.504913 -4.19776 0.516734 TIMING: 8736000 CPU: 22962.8, 0.00283428/step Wall: 22962.8, 0.00283428/step, 0.995149 hours remaining, 209.933594 MB of memory in use. ENERGY: 8736000 587.3107 1773.1711 1716.1670 97.0768 -212177.0800 18197.7855 0.0000 0.0000 34476.2208 -155329.3481 298.9957 -189805.5690 -155232.9679 299.2500 -152.2879 -122.8399 565422.0099 1.8061 1.7488 LDB: ============= START OF LOAD BALANCING ============== 22966.7 LDB: ============== END OF LOAD BALANCING =============== 22966.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22966.7 LDB: ============= START OF LOAD BALANCING ============== 22967 LDB: Largest compute 5795 load 0.023928 is 20.0% of average load 0.119815 LDB: Average compute 0.001331 is 1.1% of average load 0.119815 LDB: TIME 22967 LOAD: AVG 0.119815 MAX 0.166164 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.047 MB LDB: TIME 22967 LOAD: AVG 0.119815 MAX 0.166164 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.051 MB LDB: TIME 22967 LOAD: AVG 0.119815 MAX 0.166164 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.051 MB LDB: ============== END OF LOAD BALANCING =============== 22967 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22967 PRESSURE: 8737000 -206.498 82.2047 56.7594 82.2054 -71.3787 -32.5593 56.7599 -32.5577 -66.4473 GPRESSURE: 8737000 -113.602 67.7955 9.78193 90.8902 -30.4799 -29.6249 20.3827 -16.3484 -97.562 PRESSAVG: 8737000 -0.671992 -8.15346 -0.777661 -8.15346 -27.2368 -2.79465 -0.77767 -2.79468 9.75618 GPRESSAVG: 8737000 -0.810968 -8.00119 -0.284929 -8.23607 -27.1513 -3.14081 -0.833158 -2.83234 9.82073 TIMING: 8737000 CPU: 22965.4, 0.00259841/step Wall: 22965.4, 0.00259841/step, 0.911608 hours remaining, 207.593750 MB of memory in use. ENERGY: 8737000 630.3569 1806.2610 1741.9678 98.7616 -211898.9753 18027.3001 0.0000 0.0000 34387.7837 -155206.5442 298.2287 -189594.3278 -155106.0679 299.4444 -114.7745 -80.5481 562052.3377 -6.0509 -6.0472 PRESSURE: 8738000 -51.3504 49.284 26.3152 49.2857 233.477 -32.9935 26.3153 -32.9937 37.3822 GPRESSURE: 8738000 -18.4665 46.795 -60.2943 -42.7842 251.792 -22.6188 56.538 -11.0325 73.6087 PRESSAVG: 8738000 -14.5514 -12.0275 -7.09256 -12.0275 49.5673 34.9214 -7.09253 34.9214 -24.7772 GPRESSAVG: 8738000 -14.6332 -12.5944 -6.80658 -11.3481 49.3985 35.2712 -7.40241 34.7311 -24.7434 TIMING: 8738000 CPU: 22968, 0.00258397/step Wall: 22968, 0.00258397/step, 0.905826 hours remaining, 207.796875 MB of memory in use. ENERGY: 8738000 619.1401 1819.2417 1703.8127 93.0033 -212470.4956 18428.2249 0.0000 0.0000 34528.4742 -155278.5988 299.4488 -189807.0730 -155178.4458 299.5894 73.1697 102.3115 560998.1749 3.4129 3.3406 PRESSURE: 8739000 146.609 -13.2467 -41.2763 -13.2469 288.541 88.084 -41.2752 88.0836 235.044 GPRESSURE: 8739000 168.946 13.8214 107.03 -115.222 352.706 176.132 -96.6844 25.7769 233.785 PRESSAVG: 8739000 3.05428 4.15844 -0.990152 4.15846 -17.6163 0.846475 -0.990153 0.846474 -8.32772 GPRESSAVG: 8739000 3.23388 4.69543 -0.792456 4.20979 -17.469 0.714128 -0.621185 0.887847 -8.57952 TIMING: 8739000 CPU: 22970.5, 0.00257733/step Wall: 22970.5, 0.00257733/step, 0.902782 hours remaining, 207.796875 MB of memory in use. ENERGY: 8739000 576.1539 1767.4550 1739.0674 98.8373 -212593.0071 18494.0319 0.0000 0.0000 34487.1221 -155430.3396 299.0902 -189917.4617 -155333.5626 299.4818 223.3977 251.8121 560686.4959 -7.6299 -7.6049 PRESSURE: 8740000 158.992 64.3238 50.2506 64.324 -144.124 -23.4231 50.2515 -23.4231 -74.1047 GPRESSURE: 8740000 172.035 59.5271 -22.7333 67.581 -75.3575 -51.6205 137.034 -13.8771 -45.8397 PRESSAVG: 8740000 36.8351 -24.3482 4.86683 -24.3482 -36.4151 17.3889 4.86684 17.3889 -22.6883 GPRESSAVG: 8740000 36.7139 -24.5502 4.17794 -24.4827 -36.2092 17.3009 5.16943 17.6429 -22.5454 TIMING: 8740000 CPU: 22973.1, 0.00257911/step Wall: 22973.1, 0.00257911/step, 0.90269 hours remaining, 207.796875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8740000 618.0413 1884.8674 1745.0308 96.1078 -212572.0677 18253.7456 0.0000 0.0000 34499.8286 -155474.4462 299.2004 -189974.2748 -155378.2218 299.1979 -19.7455 16.9458 561773.6496 -7.4228 -7.3469 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8740000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8740000 WRITING COORDINATES TO RESTART FILE AT STEP 8740000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8740000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 22977.1 LDB: ============== END OF LOAD BALANCING =============== 22977.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22977.1 LDB: ============= START OF LOAD BALANCING ============== 22977.4 LDB: Largest compute 5796 load 0.022474 is 18.8% of average load 0.119758 LDB: Average compute 0.001333 is 1.1% of average load 0.119758 LDB: TIME 22977.4 LOAD: AVG 0.119758 MAX 0.166513 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.617 MB LDB: TIME 22977.4 LOAD: AVG 0.119758 MAX 0.166513 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.625 MB LDB: TIME 22977.4 LOAD: AVG 0.119758 MAX 0.166513 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.625 MB LDB: ============== END OF LOAD BALANCING =============== 22977.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22977.4 PRESSURE: 8741000 -248.452 259.242 58.7406 259.242 -56.2652 126.962 58.74 126.961 -225.366 GPRESSURE: 8741000 -249.792 301.749 85.7624 221.423 8.67881 98.0339 41.513 91.4866 -181.511 PRESSAVG: 8741000 22.039 31.7417 19.2003 31.7418 -17.0684 -29.8043 19.2003 -29.8043 -6.24669 GPRESSAVG: 8741000 21.9155 31.6956 19.4801 30.9618 -17.2926 -30.0528 18.5993 -30.1485 -5.82029 TIMING: 8741000 CPU: 22975.8, 0.00264788/step Wall: 22975.8, 0.00264788/step, 0.926022 hours remaining, 208.648438 MB of memory in use. ENERGY: 8741000 613.8098 1806.0958 1713.2335 103.0433 -211982.9517 17953.4902 0.0000 0.0000 34327.6360 -155465.6431 297.7071 -189793.2791 -155364.2547 298.7034 -176.6945 -140.8747 561039.4436 -0.4254 -0.3991 PRESSURE: 8742000 142.712 2.95104 -36.1602 2.95052 -94.0212 -42.539 -36.1594 -42.5396 -66.4603 GPRESSURE: 8742000 150.825 17.8218 -49.2847 -11.9184 -23.6303 -77.4584 -25.3359 -47.0466 -49.4252 PRESSAVG: 8742000 37.5411 11.3361 11.47 11.3361 -45.7033 -16.1367 11.47 -16.1366 23.9699 GPRESSAVG: 8742000 37.7603 11.1011 11.4513 11.7493 -45.7518 -15.9011 11.7926 -16.2862 23.624 TIMING: 8742000 CPU: 22978.4, 0.00258988/step Wall: 22978.4, 0.00258988/step, 0.905018 hours remaining, 208.851562 MB of memory in use. ENERGY: 8742000 586.7356 1775.5377 1722.7400 106.9169 -212540.8983 18213.7567 0.0000 0.0000 34349.9230 -155785.2885 297.9003 -190135.2115 -155695.8791 298.7573 -5.9232 25.9232 560388.4630 5.2692 5.2108 PRESSURE: 8743000 -131.09 -34.6553 12.4745 -34.6538 117.293 -170.889 12.4753 -170.889 -110.522 GPRESSURE: 8743000 -160.055 16.6042 13.5689 -89.752 186.319 -147.694 28.6381 -130.141 -58.9951 PRESSAVG: 8743000 -4.08333 -8.67654 -14.8523 -8.67655 8.12724 -12.0904 -14.8523 -12.0903 -20.0687 GPRESSAVG: 8743000 -4.17307 -8.91634 -14.4634 -8.50713 8.20449 -12.1448 -15.2081 -11.877 -20.0802 TIMING: 8743000 CPU: 22980.9, 0.00258376/step Wall: 22980.9, 0.00258376/step, 0.902164 hours remaining, 208.851562 MB of memory in use. ENERGY: 8743000 610.0799 1822.1184 1683.2767 98.2123 -212266.3283 18108.3883 0.0000 0.0000 34426.1320 -155518.1208 298.5613 -189944.2527 -155422.5691 298.0940 -41.4394 -10.9104 560630.0610 -5.3416 -5.3496 PRESSURE: 8744000 19.4232 48.7136 243.07 48.7135 8.74725 -53.2859 243.069 -53.2834 64.7243 GPRESSURE: 8744000 19.7658 -5.69852 120.64 46.8248 55.4972 58.5576 275.017 -100.248 126.016 PRESSAVG: 8744000 -35.8225 -18.7784 -5.08804 -18.7784 36.0142 -24.5855 -5.08804 -24.5855 5.66242 GPRESSAVG: 8744000 -36.074 -18.4817 -5.29021 -18.6258 36.1336 -24.7588 -5.26392 -24.2201 5.86974 TIMING: 8744000 CPU: 22983.5, 0.00259537/step Wall: 22983.5, 0.00259537/step, 0.905494 hours remaining, 208.851562 MB of memory in use. ENERGY: 8744000 611.8871 1772.2924 1713.1767 104.4067 -212813.1006 18469.3135 0.0000 0.0000 34848.2793 -155293.7450 302.2223 -190142.0243 -155208.7755 299.2513 30.9649 67.0929 560421.0618 1.9514 1.9764 LDB: ============= START OF LOAD BALANCING ============== 22987.5 LDB: ============== END OF LOAD BALANCING =============== 22987.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22987.5 LDB: ============= START OF LOAD BALANCING ============== 22987.7 LDB: Largest compute 5795 load 0.022020 is 18.4% of average load 0.119668 LDB: Average compute 0.001331 is 1.1% of average load 0.119668 LDB: TIME 22987.7 LOAD: AVG 0.119668 MAX 0.168816 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.527 MB LDB: TIME 22987.7 LOAD: AVG 0.119668 MAX 0.168816 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.527 MB LDB: TIME 22987.7 LOAD: AVG 0.119668 MAX 0.168816 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.527 MB LDB: ============== END OF LOAD BALANCING =============== 22987.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22987.7 WRITING VELOCITIES TO RESTART FILE AT STEP 8745000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8745000 -183.192 63.7403 -51.8127 63.7399 151.129 0.246265 -51.8132 0.245105 263.479 GPRESSURE: 8745000 -87.518 99.5999 25.439 131.707 134.092 -10.5133 -78.6038 19.4335 291.246 PRESSAVG: 8745000 -38.4692 27.3016 20.0408 27.3016 9.70767 4.37429 20.0408 4.3743 25.2193 GPRESSAVG: 8745000 -38.4537 27.3813 20.0756 27.163 9.69918 4.76768 19.9716 3.87264 25.1993 TIMING: 8745000 CPU: 22986.2, 0.00261096/step Wall: 22986.2, 0.00261096/step, 0.910209 hours remaining, 208.656250 MB of memory in use. ENERGY: 8745000 577.2626 1786.8334 1724.5009 97.9169 -212947.3926 18587.8897 0.0000 0.0000 34571.4762 -155601.5131 299.8218 -190172.9892 -155504.2464 299.3861 77.1386 112.6068 561149.0586 -1.1807 -1.1851 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8745000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8745000 WRITING COORDINATES TO RESTART FILE AT STEP 8745000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8746000 -9.65358 -41.4214 52.429 -41.4219 -116.597 150.133 52.4298 150.132 63.6138 GPRESSURE: 8746000 48.4747 83.8715 87.7319 -85.0715 -102.707 128.117 126.042 178.003 93.444 PRESSAVG: 8746000 -27.9375 -14.7155 1.02655 -14.7155 24.3173 -8.3713 1.02657 -8.37132 13.9386 GPRESSAVG: 8746000 -27.7856 -14.4102 1.32288 -14.8247 24.0375 -8.70964 1.36028 -7.95235 14.168 TIMING: 8746000 CPU: 22988.8, 0.00260935/step Wall: 22988.8, 0.00260935/step, 0.908924 hours remaining, 208.851562 MB of memory in use. ENERGY: 8746000 641.7597 1830.3679 1696.3815 104.0739 -212606.3431 18363.1945 0.0000 0.0000 34481.3545 -155489.2112 299.0402 -189970.5656 -155402.9689 299.0209 -20.8788 13.0706 560906.8917 3.4394 3.4733 PRESSURE: 8747000 64.0679 51.6507 -70.0261 51.6502 -0.483246 -62.8343 -70.0269 -62.8339 91.1783 GPRESSURE: 8747000 108.156 73.2889 -33.5941 124.988 30.8239 43.1089 -80.2508 -32.3274 110.232 PRESSAVG: 8747000 -23.6568 12.472 4.77502 12.472 0.859887 3.43001 4.77503 3.43003 39.9684 GPRESSAVG: 8747000 -23.6278 12.2772 5.09221 12.6947 0.785056 3.18516 4.14004 3.64437 39.9728 TIMING: 8747000 CPU: 22991.3, 0.00258681/step Wall: 22991.3, 0.00258681/step, 0.900355 hours remaining, 208.851562 MB of memory in use. ENERGY: 8747000 590.3613 1833.5453 1688.1662 92.7745 -212461.6334 18248.7295 0.0000 0.0000 34413.6327 -155594.4238 298.4529 -190008.0565 -155503.2615 298.5529 51.5877 83.0707 560130.6671 5.7238 5.7100 PRESSURE: 8748000 100.666 1.53788 -152.635 1.53897 -4.02252 102.802 -152.635 102.801 126.639 GPRESSURE: 8748000 89.3076 -49.3448 -64.628 41.5069 82.3405 69.2555 -183.542 112.232 153.783 PRESSAVG: 8748000 -35.5753 -3.96638 2.05381 -3.96642 29.2163 18.8191 2.05379 18.8192 1.19783 GPRESSAVG: 8748000 -35.887 -4.22466 1.74398 -3.73294 29.439 19.2576 2.41628 18.2296 1.20032 TIMING: 8748000 CPU: 22993.9, 0.00258747/step Wall: 22993.9, 0.00258747/step, 0.899865 hours remaining, 208.851562 MB of memory in use. ENERGY: 8748000 612.7590 1800.5090 1709.6247 98.3637 -212810.6179 18444.2493 0.0000 0.0000 34841.1955 -155303.9167 302.1609 -190145.1122 -155217.7126 298.8443 74.4277 108.4770 562319.6969 -1.7204 -1.7492 LDB: ============= START OF LOAD BALANCING ============== 22997.9 LDB: ============== END OF LOAD BALANCING =============== 22997.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22997.9 LDB: ============= START OF LOAD BALANCING ============== 22998.1 LDB: Largest compute 5795 load 0.023466 is 19.6% of average load 0.119699 LDB: Average compute 0.001333 is 1.1% of average load 0.119699 LDB: TIME 22998.1 LOAD: AVG 0.119699 MAX 0.16548 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.965 MB LDB: TIME 22998.1 LOAD: AVG 0.119699 MAX 0.16548 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.965 MB LDB: TIME 22998.1 LOAD: AVG 0.119699 MAX 0.16548 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.965 MB LDB: ============== END OF LOAD BALANCING =============== 22998.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22998.1 PRESSURE: 8749000 -107.401 -20.5073 90.5722 -20.5074 163.782 186.107 90.5712 186.107 155.838 GPRESSURE: 8749000 -78.7963 -38.3311 50.0698 -0.42472 180.629 144.242 111.591 196.334 196.859 PRESSAVG: 8749000 23.2206 -2.85746 1.23453 -2.85748 -26.9388 15.6398 1.23453 15.6398 -6.25215 GPRESSAVG: 8749000 23.2138 -2.87249 1.41989 -3.07063 -26.8482 15.7151 1.0237 15.4914 -6.26024 TIMING: 8749000 CPU: 22996.5, 0.00258925/step Wall: 22996.5, 0.00258925/step, 0.899766 hours remaining, 207.507812 MB of memory in use. ENERGY: 8749000 575.2083 1800.8897 1726.2571 110.7883 -212657.4375 18309.0962 0.0000 0.0000 34698.8642 -155436.3338 300.9265 -190135.1980 -155341.7822 299.2297 70.7398 99.5638 560843.7099 -3.3234 -3.2982 PRESSURE: 8750000 36.3633 28.8183 36.2366 28.8199 6.18899 62.402 36.2379 62.402 -15.1717 GPRESSURE: 8750000 81.6602 7.91511 -5.92406 -7.09388 -13.8999 70.0753 67.0522 44.1105 50.0139 PRESSAVG: 8750000 12.9328 21.7508 -19.087 21.7508 -27.0062 4.34757 -19.087 4.34763 28.2225 GPRESSAVG: 8750000 12.8204 22.13 -19.287 21.6246 -27.0759 4.09185 -18.7868 4.57357 28.5714 TIMING: 8750000 CPU: 22999.1, 0.00257322/step Wall: 22999.1, 0.00257322/step, 0.893478 hours remaining, 207.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8750000 591.7558 1782.0387 1718.7598 100.9759 -212189.6193 18246.5311 0.0000 0.0000 34459.3827 -155290.1752 298.8496 -189749.5579 -155206.7842 299.0811 9.1269 39.2581 561271.5825 4.7164 4.7720 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8750000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8750000 WRITING COORDINATES TO RESTART FILE AT STEP 8750000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8750000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8751000 302.772 -78.1515 37.65 -78.1516 115.728 28.7469 37.6491 28.7467 38.8927 GPRESSURE: 8751000 319.464 -56.0172 -10.9254 -212.644 142.122 19.6213 81.5177 101.251 89.827 PRESSAVG: 8751000 -10.9079 31.5579 -7.87718 31.558 5.15325 -1.31231 -7.87723 -1.31236 16.9528 GPRESSAVG: 8751000 -11.053 31.0134 -7.58175 31.9078 5.30319 -0.921532 -7.90312 -1.62151 16.6843 TIMING: 8751000 CPU: 23001.7, 0.00264459/step Wall: 23001.7, 0.00264459/step, 0.917527 hours remaining, 207.722656 MB of memory in use. ENERGY: 8751000 613.5692 1773.1064 1694.6323 111.9451 -212564.1134 18499.7039 0.0000 0.0000 34632.8958 -155238.2606 300.3544 -189871.1564 -155150.0434 299.6664 152.4642 183.8045 561975.4895 3.7327 3.6448 PRESSURE: 8752000 177.542 43.7318 -6.03056 43.7313 -187.574 62.539 -6.02906 62.5385 81.076 GPRESSURE: 8752000 175.547 -6.88798 -82.6309 90.1189 -126.212 127.791 49.1701 7.31989 129.415 PRESSAVG: 8752000 7.64462 -2.69551 -2.18358 -2.69551 6.68783 19.3393 -2.18356 19.3393 1.56576 GPRESSAVG: 8752000 7.64933 -2.6308 -1.86161 -2.82126 6.7383 18.8224 -2.50524 19.5142 1.6362 TIMING: 8752000 CPU: 23004.3, 0.00257426/step Wall: 23004.3, 0.00257426/step, 0.892412 hours remaining, 207.722656 MB of memory in use. ENERGY: 8752000 596.5429 1815.6682 1734.6289 103.3163 -212511.1589 18408.8142 0.0000 0.0000 34449.5145 -155402.6738 298.7641 -189852.1883 -155314.7497 299.2836 23.6813 59.5834 561978.0536 5.2994 5.3413 LDB: ============= START OF LOAD BALANCING ============== 23008.2 LDB: ============== END OF LOAD BALANCING =============== 23008.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23008.2 LDB: ============= START OF LOAD BALANCING ============== 23008.5 LDB: Largest compute 5795 load 0.022644 is 18.9% of average load 0.119753 LDB: Average compute 0.001329 is 1.1% of average load 0.119753 LDB: TIME 23008.5 LOAD: AVG 0.119753 MAX 0.165297 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.504 MB LDB: TIME 23008.5 LOAD: AVG 0.119753 MAX 0.165297 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.707 MB LDB: TIME 23008.5 LOAD: AVG 0.119753 MAX 0.165297 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.707 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23008.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23008.5 PRESSURE: 8753000 -1.8352 -1.03999 53.0309 -1.03907 276.785 72.2067 53.0307 72.2058 -267.807 GPRESSURE: 8753000 61.1768 22.7809 49.7817 40.74 369.913 74.6351 10.4051 26.2013 -319.559 PRESSAVG: 8753000 -41.8741 4.14615 -2.18697 4.14615 28.1018 23.0898 -2.18698 23.0898 15.9182 GPRESSAVG: 8753000 -41.5062 3.66091 -2.47833 4.31493 28.0996 23.3274 -1.85785 22.6126 15.8157 TIMING: 8753000 CPU: 23006.9, 0.00258917/step Wall: 23006.9, 0.00258917/step, 0.896861 hours remaining, 207.937500 MB of memory in use. ENERGY: 8753000 588.0110 1724.2939 1735.6063 96.4379 -212389.0272 18323.1670 0.0000 0.0000 34767.7845 -155153.7266 301.5243 -189921.5111 -155063.8689 299.4589 2.3809 37.1770 561054.9908 0.7153 0.8030 PRESSURE: 8754000 -13.7557 231.823 -91.2639 231.824 57.3376 26.6266 -91.2644 26.627 36.1483 GPRESSURE: 8754000 -9.81975 225.152 -129.202 253.684 85.9843 -1.91634 -77.7187 12.3218 99.7574 PRESSAVG: 8754000 50.7331 11.2747 -13.4714 11.2747 11.2314 -16.2282 -13.4714 -16.2282 -42.9522 GPRESSAVG: 8754000 50.7207 11.0629 -13.4545 11.128 11.2355 -16.7085 -13.3704 -15.9965 -42.8199 TIMING: 8754000 CPU: 23009.5, 0.00257859/step Wall: 23009.5, 0.00257859/step, 0.892477 hours remaining, 208.019531 MB of memory in use. ENERGY: 8754000 604.6485 1810.3896 1713.4332 102.5535 -212374.8398 18210.4943 0.0000 0.0000 34548.5211 -155384.7996 299.6227 -189933.3207 -155286.0643 299.0336 26.5767 58.6406 561913.6775 6.3374 6.3788 PRESSURE: 8755000 141.158 46.5212 -163.369 46.5216 -9.79124 101.071 -163.368 101.071 27.3181 GPRESSURE: 8755000 150.038 32.8338 -147.197 78.6589 22.4689 121.435 -199.918 85.4825 79.1103 PRESSAVG: 8755000 4.19922 6.04201 -20.5719 6.04197 13.223 0.174609 -20.5719 0.174603 17.0233 GPRESSAVG: 8755000 4.29704 6.40026 -20.1786 6.31479 13.1132 0.921008 -20.731 -0.105352 17.1293 TIMING: 8755000 CPU: 23012.1, 0.00257826/step Wall: 23012.1, 0.00257826/step, 0.891647 hours remaining, 208.019531 MB of memory in use. ENERGY: 8755000 591.4470 1748.5073 1727.8201 100.4201 -212664.5322 18588.7500 0.0000 0.0000 34455.8914 -155451.6963 298.8194 -189907.5877 -155351.4989 298.9050 52.8949 83.8723 564291.8627 11.4818 11.5132 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8755000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8755000 WRITING COORDINATES TO RESTART FILE AT STEP 8755000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8755000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8756000 150.494 59.5696 -101.041 59.5696 -53.7931 41.2969 -101.042 41.2967 -201.368 GPRESSURE: 8756000 192.973 -10.2688 -118.485 42.0424 -42.1434 40.4518 -109.534 74.3231 -150.567 PRESSAVG: 8756000 46.5674 24.8308 4.02283 24.8308 1.74557 8.01833 4.02285 8.01829 -37.7584 GPRESSAVG: 8756000 46.6181 24.6661 3.56381 24.4277 1.84362 7.40169 4.0349 8.29021 -37.6807 TIMING: 8756000 CPU: 23014.7, 0.00262097/step Wall: 23014.7, 0.00262097/step, 0.905692 hours remaining, 208.019531 MB of memory in use. ENERGY: 8756000 606.2567 1780.4840 1716.3699 98.7342 -212560.2657 18346.3682 0.0000 0.0000 34575.1605 -155436.8922 299.8537 -190012.0527 -155340.0388 298.9301 -34.8892 0.0877 561499.2573 3.5182 3.5937 LDB: ============= START OF LOAD BALANCING ============== 23018.6 LDB: ============== END OF LOAD BALANCING =============== 23018.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23018.6 LDB: ============= START OF LOAD BALANCING ============== 23018.9 LDB: Largest compute 5795 load 0.023422 is 19.6% of average load 0.119715 LDB: Average compute 0.001329 is 1.1% of average load 0.119715 LDB: TIME 23018.9 LOAD: AVG 0.119715 MAX 0.165655 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.102 MB LDB: TIME 23018.9 LOAD: AVG 0.119715 MAX 0.165655 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.305 MB LDB: TIME 23018.9 LOAD: AVG 0.119715 MAX 0.165655 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.305 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23018.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23018.9 PRESSURE: 8757000 195.741 -3.81816 38.3293 -3.81793 -14.7256 -118.029 38.3286 -118.029 134.863 GPRESSURE: 8757000 219.227 -62.7069 45.4288 -28.5478 31.8318 -25.5958 -91.2844 -195.111 169.394 PRESSAVG: 8757000 27.2927 12.3917 -8.27462 12.3918 -25.3024 -29.1921 -8.27468 -29.1921 -0.914921 GPRESSAVG: 8757000 27.4526 12.3667 -8.29978 12.8975 -25.1311 -29.3006 -8.33421 -28.8935 -1.24584 TIMING: 8757000 CPU: 23017.3, 0.00260152/step Wall: 23017.3, 0.00260152/step, 0.898246 hours remaining, 209.101562 MB of memory in use. ENERGY: 8757000 565.8805 1777.6147 1725.6305 107.6456 -212681.9305 18402.9617 0.0000 0.0000 34584.6387 -155517.5587 299.9359 -190102.1974 -155420.3814 298.5585 105.2929 140.1506 562290.9925 0.3585 0.3586 PRESSURE: 8758000 -99.7558 58.7467 -42.3422 58.7464 54.8496 -18.3715 -42.3425 -18.3724 5.12004 GPRESSURE: 8758000 10.2853 85.7191 19.1907 29.2014 0.957383 -41.5703 -76.4522 -44.0821 42.0044 PRESSAVG: 8758000 2.00551 -6.61355 -29.9334 -6.61353 9.40127 -10.7341 -29.9334 -10.7341 -23.7849 GPRESSAVG: 8758000 1.74168 -6.69044 -29.6622 -6.75846 9.44747 -11.4488 -30.2154 -10.9046 -23.7451 TIMING: 8758000 CPU: 23019.9, 0.00258973/step Wall: 23019.9, 0.00258973/step, 0.893458 hours remaining, 209.101562 MB of memory in use. ENERGY: 8758000 599.0480 1827.2185 1704.2824 97.9904 -212244.6443 18191.9847 0.0000 0.0000 34331.7256 -155492.3948 297.7425 -189824.1204 -155404.5756 298.3021 -13.2620 17.7490 562190.5253 -4.1261 -4.1853 PRESSURE: 8759000 -32.7951 -66.2305 275.783 -66.2313 -59.4228 -71.5918 275.783 -71.5912 125.006 GPRESSURE: 8759000 -60.6599 -8.9037 257.568 -40.8316 -9.35822 -147.19 211.654 -63.4533 189.598 PRESSAVG: 8759000 -2.05808 -16.9229 13.2667 -16.9229 24.3709 -12.5673 13.2667 -12.5673 -24.08 GPRESSAVG: 8759000 -2.08352 -16.8991 13.0973 -16.9901 24.045 -11.9673 13.0229 -12.6199 -24.08 TIMING: 8759000 CPU: 23022.5, 0.00257908/step Wall: 23022.5, 0.00257908/step, 0.889067 hours remaining, 209.101562 MB of memory in use. ENERGY: 8759000 606.0606 1776.1188 1719.6852 101.8116 -212658.5443 18375.3682 0.0000 0.0000 34574.3208 -155505.1791 299.8464 -190079.4999 -155416.2331 298.8673 10.9294 39.8599 562488.1467 -0.5891 -0.7062 PRESSURE: 8760000 -182.095 -40.4669 0.089552 -40.466 -541.876 -104.44 0.0907603 -104.439 -246.06 GPRESSURE: 8760000 -79.5071 -102.985 45.4582 -21.329 -495.083 -95.6473 -103.817 -18.141 -291.497 PRESSAVG: 8760000 4.14383 10.4581 -17.8936 10.4581 -20.1993 -38.567 -17.8935 -38.5669 2.10675 GPRESSAVG: 8760000 4.22737 10.385 -18.451 10.5876 -20.175 -38.9453 -17.3781 -38.2074 2.13299 TIMING: 8760000 CPU: 23025, 0.00258192/step Wall: 23025, 0.00258192/step, 0.889329 hours remaining, 209.304688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8760000 629.0632 1852.3105 1708.9764 108.5162 -212140.8979 17935.3962 0.0000 0.0000 34467.1035 -155439.5318 298.9166 -189906.6354 -155344.5229 299.0887 -323.3439 -288.6957 563669.2510 -4.6496 -4.6049 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8760000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8760000 WRITING COORDINATES TO RESTART FILE AT STEP 8760000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8760000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 23029 LDB: ============== END OF LOAD BALANCING =============== 23029 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23029 LDB: ============= START OF LOAD BALANCING ============== 23029.2 LDB: Largest compute 5795 load 0.021585 is 18.0% of average load 0.119769 LDB: Average compute 0.001326 is 1.1% of average load 0.119769 LDB: TIME 23029.2 LOAD: AVG 0.119769 MAX 0.167015 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.328 MB LDB: TIME 23029.2 LOAD: AVG 0.119769 MAX 0.167015 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.477 MB LDB: TIME 23029.2 LOAD: AVG 0.119769 MAX 0.167015 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.477 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23029.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23029.2 PRESSURE: 8761000 -334.386 -131.007 132.497 -131.006 34.1953 56.2331 132.496 56.2313 274.322 GPRESSURE: 8761000 -358.056 -40.3978 103.377 -179.74 125.391 9.62669 154.431 140.76 311.296 PRESSAVG: 8761000 17.2579 11.0201 2.86536 11.02 1.36612 8.09224 2.86536 8.09224 0.351094 GPRESSAVG: 8761000 17.5021 11.1316 2.9823 10.8381 1.40501 7.83329 2.87482 8.20157 0.0418599 TIMING: 8761000 CPU: 23027.6, 0.00260717/step Wall: 23027.6, 0.00260717/step, 0.897301 hours remaining, 208.625000 MB of memory in use. ENERGY: 8761000 618.0127 1749.3983 1687.8338 96.3454 -211852.4431 18204.1210 0.0000 0.0000 34587.7572 -154908.9747 299.9630 -189496.7319 -154808.2819 299.6177 -8.6228 26.2102 563045.7541 6.3250 6.3163 PRESSURE: 8762000 -190.459 59.0469 -146.782 59.0487 -56.249 -123.745 -146.782 -123.744 -23.1512 GPRESSURE: 8762000 -121.757 118.405 -110.567 7.50874 13.6584 -154.762 -126.918 -148.576 -63.987 PRESSAVG: 8762000 -16.2643 13.3822 10.4676 13.3823 4.79087 10.225 10.4675 10.2251 9.67631 GPRESSAVG: 8762000 -16.4627 12.9073 10.4641 13.488 4.51236 10.6279 10.5324 9.76454 10.3433 TIMING: 8762000 CPU: 23030.2, 0.00258345/step Wall: 23030.2, 0.00258345/step, 0.888421 hours remaining, 208.660156 MB of memory in use. ENERGY: 8762000 629.8406 1826.2426 1731.0750 100.6762 -212081.1617 18058.8928 0.0000 0.0000 34368.6448 -155365.7896 298.0627 -189734.4344 -155271.1275 299.6890 -89.9529 -57.3618 562603.2093 -0.5990 -0.5357 PRESSURE: 8763000 -100.133 -86.0889 49.7078 -86.0895 107.014 80.5286 49.7083 80.5256 97.5355 GPRESSURE: 8763000 -42.4284 -179.37 124.098 -19.442 110.287 38.1863 41.2016 52.265 132.364 PRESSAVG: 8763000 1.9883 8.38367 4.62081 8.38365 23.2317 33.9564 4.62081 33.9564 -22.6351 GPRESSAVG: 8763000 2.22781 8.69014 4.39074 8.28657 23.2676 33.8316 4.45942 34.0325 -22.9275 TIMING: 8763000 CPU: 23032.8, 0.00257188/step Wall: 23032.8, 0.00257188/step, 0.883728 hours remaining, 208.660156 MB of memory in use. ENERGY: 8763000 598.1344 1804.5826 1729.3577 104.2538 -212381.5051 18349.4305 0.0000 0.0000 34524.2370 -155271.5091 299.4121 -189795.7460 -155184.6418 299.4038 34.8056 66.7411 561002.3679 0.8616 0.8560 PRESSURE: 8764000 44.6956 -107.241 -115.219 -107.241 -281.6 31.33 -115.217 31.3306 52.7819 GPRESSURE: 8764000 123.328 -138.955 -146.612 -97.3356 -270.616 150.169 -57.8667 -30.3292 72.586 PRESSAVG: 8764000 1.01255 4.60669 28.9806 4.6067 11.5627 18.9472 28.9807 18.9473 -6.40286 GPRESSAVG: 8764000 1.00086 4.50327 29.2798 4.65185 11.7769 19.0027 28.763 18.8748 -6.49204 TIMING: 8764000 CPU: 23035.4, 0.00258078/step Wall: 23035.4, 0.00258078/step, 0.886068 hours remaining, 208.660156 MB of memory in use. ENERGY: 8764000 599.3107 1785.9588 1705.2122 113.1292 -212025.4793 18198.2180 0.0000 0.0000 34587.0453 -155036.6052 299.9568 -189623.6504 -154944.2452 299.9733 -61.3741 -24.9008 562158.1017 2.0575 2.0952 LDB: ============= START OF LOAD BALANCING ============== 23039.3 LDB: ============== END OF LOAD BALANCING =============== 23039.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23039.3 LDB: ============= START OF LOAD BALANCING ============== 23039.6 LDB: Largest compute 5795 load 0.020956 is 17.5% of average load 0.119815 LDB: Average compute 0.001323 is 1.1% of average load 0.119815 LDB: TIME 23039.6 LOAD: AVG 0.119815 MAX 0.168834 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.84 MB LDB: TIME 23039.6 LOAD: AVG 0.119815 MAX 0.168834 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.047 MB LDB: TIME 23039.6 LOAD: AVG 0.119815 MAX 0.168834 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.047 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23039.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23039.6 PRESSURE: 8765000 -33.9531 -116.206 30.1512 -116.206 65.9328 67.4761 30.1505 67.4769 -91.3751 GPRESSURE: 8765000 -16.859 -81.9485 -30.9772 -91.421 34.3885 83.9403 32.7409 22.2963 15.1445 PRESSAVG: 8765000 47.5919 18.4117 -4.21595 18.4117 -13.3811 -4.45336 -4.21597 -4.45339 -36.7801 GPRESSAVG: 8765000 47.454 18.8914 -4.12971 18.2728 -13.3061 -4.33303 -4.264 -4.54326 -36.7515 TIMING: 8765000 CPU: 23038, 0.00260488/step Wall: 23038, 0.00260488/step, 0.893617 hours remaining, 208.328125 MB of memory in use. ENERGY: 8765000 613.1904 1830.8635 1677.8322 104.8346 -212035.7432 18232.2620 0.0000 0.0000 34664.8448 -154911.9156 300.6315 -189576.7605 -154816.6835 300.1110 -19.7985 10.8913 562534.9518 -0.8565 -0.8679 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8765000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8765000 WRITING COORDINATES TO RESTART FILE AT STEP 8765000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8765000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8766000 -185.894 -63.1351 -57.8111 -63.137 33.8718 -87.1279 -57.8119 -87.1285 -165.016 GPRESSURE: 8766000 -167.485 -131.381 -93.9682 48.7238 61.118 -122.946 -20.1175 -16.0215 -113.212 PRESSAVG: 8766000 -21.2679 9.21539 -3.49901 9.21539 57.7008 5.12462 -3.49903 5.1246 -11.7394 GPRESSAVG: 8766000 -21.3399 8.61656 -3.76718 9.47217 57.6321 5.03647 -2.98057 4.92301 -11.5758 TIMING: 8766000 CPU: 23041.1, 0.00314929/step Wall: 23041.1, 0.00314929/step, 1.07951 hours remaining, 208.531250 MB of memory in use. ENERGY: 8766000 613.9030 1758.6320 1722.8138 107.5820 -212496.5685 18269.5150 0.0000 0.0000 34779.1575 -155244.9652 301.6229 -190024.1227 -155154.6982 299.9172 -105.6796 -73.1928 561520.5362 8.2311 8.2388 PRESSURE: 8767000 -307.702 -30.0842 -36.5186 -30.0833 -65.4266 135.387 -36.5185 135.386 94.979 GPRESSURE: 8767000 -246.836 49.8355 -72.7926 46.4276 -33.0587 103.43 -36.1848 115.259 102.967 PRESSAVG: 8767000 9.42965 -3.105 -4.669 -3.10498 -2.12424 37.2146 -4.66898 37.2146 -29.4686 GPRESSAVG: 8767000 9.39505 -2.80502 -4.63374 -3.19193 -1.75212 37.3579 -5.24198 37.0046 -29.7541 TIMING: 8767000 CPU: 23043.7, 0.00259029/step Wall: 23043.7, 0.00259029/step, 0.887174 hours remaining, 208.531250 MB of memory in use. ENERGY: 8767000 604.7690 1722.1552 1683.5818 100.1354 -212157.3325 18189.6248 0.0000 0.0000 34271.4770 -155585.5894 297.2200 -189857.0663 -155496.4920 299.1469 -92.7167 -58.9760 562268.1080 -7.3877 -7.3704 PRESSURE: 8768000 -14.5311 -136.72 19.1548 -136.719 53.0996 198.28 19.1549 198.279 89.4624 GPRESSURE: 8768000 13.5222 -121.516 50.4952 -209.702 72.0912 205.718 10.6121 105.335 147.478 PRESSAVG: 8768000 -0.48141 18.3945 -3.94655 18.3945 24.88 45.6217 -3.94656 45.6217 -4.79289 GPRESSAVG: 8768000 -0.295211 17.6896 -4.05926 18.6027 24.7985 44.9509 -3.42522 46.4914 -4.68693 TIMING: 8768000 CPU: 23046.3, 0.00258966/step Wall: 23046.3, 0.00258966/step, 0.886239 hours remaining, 208.531250 MB of memory in use. ENERGY: 8768000 579.0484 1789.0541 1695.3760 91.1371 -212697.2327 18373.3143 0.0000 0.0000 34427.3301 -155741.9729 298.5717 -190169.3030 -155649.3355 298.1490 42.6770 77.6971 559792.8413 6.5352 6.6055 LDB: ============= START OF LOAD BALANCING ============== 23050.2 LDB: ============== END OF LOAD BALANCING =============== 23050.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23050.2 LDB: ============= START OF LOAD BALANCING ============== 23050.5 LDB: Largest compute 5795 load 0.022912 is 19.1% of average load 0.119716 LDB: Average compute 0.001323 is 1.1% of average load 0.119716 LDB: TIME 23050.5 LOAD: AVG 0.119716 MAX 0.167479 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.305 MB LDB: TIME 23050.5 LOAD: AVG 0.119716 MAX 0.167479 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.332 MB LDB: TIME 23050.5 LOAD: AVG 0.119716 MAX 0.167479 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.332 MB LDB: ============== END OF LOAD BALANCING =============== 23050.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23050.5 PRESSURE: 8769000 5.46783 63.2641 9.63774 63.266 23.4969 23.8991 9.63686 23.8981 -206.109 GPRESSURE: 8769000 67.4762 69.943 61.3339 75.4403 -3.16594 -35.8402 -33.2239 14.7715 -135.101 PRESSAVG: 8769000 -29.8063 -21.0102 -3.71436 -21.0102 31.5104 7.16207 -3.71438 7.16207 1.89793 GPRESSAVG: 8769000 -29.7401 -20.6458 -4.06552 -21.1381 31.776 7.69265 -3.8971 6.63261 1.91664 TIMING: 8769000 CPU: 23048.9, 0.00259462/step Wall: 23048.9, 0.00259462/step, 0.887216 hours remaining, 209.101562 MB of memory in use. ENERGY: 8769000 616.6993 1791.9330 1731.2649 114.5719 -212434.1173 18234.4031 0.0000 0.0000 34496.8250 -155448.4201 299.1744 -189945.2451 -155357.8577 298.7107 -59.0480 -23.5968 562652.5737 1.2007 1.3175 PRESSURE: 8770000 -173.453 -46.1557 -97.7383 -46.1552 -350.277 -124.623 -97.7377 -124.622 -96.6541 GPRESSURE: 8770000 -165.765 -55.3893 -123.503 31.1054 -297.269 -65.1969 -97.2738 -115.846 -74.8187 PRESSAVG: 8770000 -8.43754 18.2569 32.4965 18.2568 12.3315 10.5405 32.4966 10.5405 8.07871 GPRESSAVG: 8770000 -8.28615 17.976 32.8485 18.1225 11.8797 10.3661 32.2435 10.1555 8.09332 TIMING: 8770000 CPU: 23051.5, 0.00257697/step Wall: 23051.5, 0.00257697/step, 0.880465 hours remaining, 209.101562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8770000 610.6563 1805.5366 1726.2196 98.3800 -211602.9399 17761.9844 0.0000 0.0000 34187.2510 -155412.9122 296.4896 -189600.1632 -155315.3354 299.0642 -206.7945 -179.2843 561712.0981 3.9909 3.8956 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8770000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8770000 WRITING COORDINATES TO RESTART FILE AT STEP 8770000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8770000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8771000 -23.1489 164.402 -62.1349 164.403 -93.8681 149.923 -62.1355 149.923 -164.868 GPRESSURE: 8771000 64.6954 81.8375 -0.247792 150.346 -91.2638 165.762 -102.105 139.913 -157.836 PRESSAVG: 8771000 -11.0151 21.3354 -9.82205 21.3354 12.2737 -10.8208 -9.82205 -10.8208 -5.37922 GPRESSAVG: 8771000 -11.4821 21.6195 -9.89459 21.5567 12.6073 -10.9326 -10.0576 -10.3751 -5.5223 TIMING: 8771000 CPU: 23054.1, 0.00263582/step Wall: 23054.1, 0.00263582/step, 0.899838 hours remaining, 209.101562 MB of memory in use. ENERGY: 8771000 604.4574 1738.4075 1730.2997 109.0407 -212484.5156 18076.4831 0.0000 0.0000 34424.1515 -155801.6758 298.5441 -190225.8273 -155706.2167 298.1780 -93.9618 -61.4682 560352.0491 -1.3736 -1.4657 PRESSURE: 8772000 -124.852 -84.0058 -13.1822 -84.0066 -21.9652 68.116 -13.1816 68.1162 -6.3992 GPRESSURE: 8772000 -100.559 -112.846 39.9845 -8.13805 -6.52328 21.3844 13.8714 129.579 54.4393 PRESSAVG: 8772000 28.9763 -12.5097 12.8791 -12.5097 10.6858 32.889 12.8791 32.8891 -5.55587 GPRESSAVG: 8772000 28.8721 -12.491 12.5254 -12.5264 10.4857 33.2588 13.2598 32.7327 -5.13184 TIMING: 8772000 CPU: 23056.7, 0.00257658/step Wall: 23056.7, 0.00257658/step, 0.878899 hours remaining, 209.101562 MB of memory in use. ENERGY: 8772000 621.5126 1772.1312 1712.3666 108.4174 -212572.1168 18216.0793 0.0000 0.0000 34593.1302 -155548.4797 300.0096 -190141.6098 -155463.2403 298.2796 -51.0721 -17.5477 561112.4490 11.3687 11.4086 LDB: ============= START OF LOAD BALANCING ============== 23060.6 LDB: ============== END OF LOAD BALANCING =============== 23060.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23060.6 LDB: ============= START OF LOAD BALANCING ============== 23060.9 LDB: Largest compute 5795 load 0.022335 is 18.7% of average load 0.119740 LDB: Average compute 0.001325 is 1.1% of average load 0.119740 LDB: TIME 23060.9 LOAD: AVG 0.11974 MAX 0.164814 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.887 MB LDB: TIME 23060.9 LOAD: AVG 0.11974 MAX 0.164814 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.887 MB LDB: TIME 23060.9 LOAD: AVG 0.11974 MAX 0.164814 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.887 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23060.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23060.9 PRESSURE: 8773000 -41.4206 103.706 62.8234 103.706 104.52 -114.221 62.8223 -114.223 -88.9161 GPRESSURE: 8773000 91.4389 71.5462 34.4229 124.156 102.858 -62.1847 41.7837 -167.395 -125.87 PRESSAVG: 8773000 6.65235 10.4534 -35.2019 10.4534 10.935 -52.4911 -35.2019 -52.4911 -21.3985 GPRESSAVG: 8773000 6.78484 10.393 -35.1093 10.4383 10.9199 -53.017 -35.5745 -52.3638 -21.4295 TIMING: 8773000 CPU: 23059.3, 0.00259363/step Wall: 23059.3, 0.00259363/step, 0.883996 hours remaining, 207.816406 MB of memory in use. ENERGY: 8773000 612.8924 1789.9271 1720.1220 103.0573 -212173.2387 18222.3718 0.0000 0.0000 34289.7297 -155435.1384 297.3783 -189724.8681 -155343.6005 298.8857 -8.6057 22.8092 561553.4604 -1.2704 -1.2416 PRESSURE: 8774000 71.2015 -26.2835 67.9935 -26.2838 53.2699 7.52645 67.9918 7.52624 -146.612 GPRESSURE: 8774000 85.9162 -46.0515 30.3977 8.82537 86.6604 87.6786 31.9813 8.54525 -98.6801 PRESSAVG: 8774000 -14.7394 -19.2307 -14.4463 -19.2307 12.9934 -2.6022 -14.4464 -2.60215 -0.101828 GPRESSAVG: 8774000 -14.5289 -18.7982 -14.4702 -19.2227 12.8893 -2.23008 -13.7461 -2.75473 -0.132428 TIMING: 8774000 CPU: 23061.9, 0.00257703/step Wall: 23061.9, 0.00257703/step, 0.877622 hours remaining, 208.019531 MB of memory in use. ENERGY: 8774000 607.3495 1798.0827 1724.3521 106.6573 -212180.2192 18122.4877 0.0000 0.0000 34514.9987 -155306.2911 299.3320 -189821.2899 -155214.6080 299.1524 -7.3803 24.6322 562606.1971 -0.6159 -0.5907 PRESSURE: 8775000 -388.341 32.1548 -28.6394 32.1539 187.579 -107.767 -28.6392 -107.767 -107.655 GPRESSURE: 8775000 -313.883 154.428 53.6665 -55.5624 209.803 -81.117 -21.8074 -114.672 -99.3253 PRESSAVG: 8775000 -22.225 19.3628 9.5911 19.3628 -17.9409 3.99556 9.59114 3.99556 35.7249 GPRESSAVG: 8775000 -22.5661 19.1936 10.0624 19.1853 -17.5858 4.0104 9.0015 3.67614 35.9346 TIMING: 8775000 CPU: 23064.5, 0.00258384/step Wall: 23064.5, 0.00258384/step, 0.879223 hours remaining, 208.019531 MB of memory in use. ENERGY: 8775000 594.2116 1835.9285 1731.1193 104.7359 -212100.8413 18122.0699 0.0000 0.0000 34420.5279 -155292.2482 298.5127 -189712.7761 -155207.3842 299.4169 -102.8059 -67.8017 562363.4616 -1.4803 -1.4058 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8775000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8775000 WRITING COORDINATES TO RESTART FILE AT STEP 8775000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8775000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8776000 -36.7266 40.9272 164.381 40.928 -207.225 86.2177 164.382 86.217 -182.933 GPRESSURE: 8776000 -10.5006 32.6053 184.757 -20.6683 -157.952 6.95996 86.8737 42.2711 -163.893 PRESSAVG: 8776000 16.0864 37.0741 -30.07 37.0741 -27.1336 -33.321 -30.07 -33.321 9.04077 GPRESSAVG: 8776000 16.1866 37.0349 -30.4259 37.3567 -26.9355 -33.7602 -30.1855 -32.5504 9.00578 TIMING: 8776000 CPU: 23067.2, 0.00273163/step Wall: 23067.2, 0.00273163/step, 0.928753 hours remaining, 208.019531 MB of memory in use. ENERGY: 8776000 611.2327 1750.9963 1739.2248 106.8438 -211990.7737 18057.0860 0.0000 0.0000 34638.6273 -155086.7629 300.4041 -189725.3902 -154996.6317 299.1892 -142.2952 -110.7820 562401.0764 -0.6688 -0.5810 LDB: ============= START OF LOAD BALANCING ============== 23071.1 LDB: ============== END OF LOAD BALANCING =============== 23071.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23071.1 LDB: ============= START OF LOAD BALANCING ============== 23071.4 LDB: Largest compute 5839 load 0.021633 is 18.1% of average load 0.119802 LDB: Average compute 0.001326 is 1.1% of average load 0.119802 LDB: TIME 23071.4 LOAD: AVG 0.119802 MAX 0.168202 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.098 MB LDB: TIME 23071.4 LOAD: AVG 0.119802 MAX 0.168202 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.305 MB LDB: TIME 23071.4 LOAD: AVG 0.119802 MAX 0.168202 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.305 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23071.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23071.4 PRESSURE: 8777000 -130.259 -44.639 133.66 -44.6387 -21.7365 174.964 133.66 174.962 -1.63324 GPRESSURE: 8777000 -114.472 -58.5739 150.82 -106.519 -1.16285 78.3214 139.362 237.936 73.0565 PRESSAVG: 8777000 12.0804 4.31612 4.07556 4.31612 -37.1992 32.018 4.07555 32.018 13.5668 GPRESSAVG: 8777000 12.0339 4.00451 3.78449 4.19837 -37.4361 32.3494 4.88513 31.5593 13.9331 TIMING: 8777000 CPU: 23069.8, 0.00259393/step Wall: 23069.8, 0.00259393/step, 0.881217 hours remaining, 208.566406 MB of memory in use. ENERGY: 8777000 603.6388 1777.0253 1703.7933 95.8974 -212415.8690 18409.9443 0.0000 0.0000 34451.9280 -155373.6419 298.7850 -189825.5699 -155271.0792 299.7818 -51.2097 -14.1928 561598.2529 -3.8507 -3.8231 PRESSURE: 8778000 -217.344 -73.1977 8.55733 -73.1979 -235.635 21.8088 8.55625 21.81 -121.276 GPRESSURE: 8778000 -170.295 -65.9287 -24.1893 -54.7333 -200.925 -23.5026 58.8464 -1.51337 -99.8993 PRESSAVG: 8778000 1.21188 -6.30569 -15.272 -6.30568 22.4355 1.70837 -15.2721 1.70834 -18.9543 GPRESSAVG: 8778000 1.4583 -6.1278 -14.7736 -6.40726 22.6289 2.0133 -15.2201 1.67888 -19.374 TIMING: 8778000 CPU: 23072.4, 0.00257655/step Wall: 23072.4, 0.00257655/step, 0.874595 hours remaining, 208.566406 MB of memory in use. ENERGY: 8778000 594.4444 1815.3230 1711.7597 100.1208 -211991.8319 17949.0864 0.0000 0.0000 34881.3634 -154939.7342 302.5093 -189821.0976 -154843.9498 299.9481 -191.4185 -157.0397 562401.8066 1.5644 1.5710 PRESSURE: 8779000 -128.083 15.0104 -201.524 15.0107 25.8883 88.0789 -201.524 88.0797 -55.809 GPRESSURE: 8779000 -61.6976 33.3289 -143.265 -101.678 80.8555 128.238 -150.774 87.0311 -74.2 PRESSAVG: 8779000 3.14199 25.3317 17.9183 25.3317 15.3418 -8.75209 17.9183 -8.75206 -6.23098 GPRESSAVG: 8779000 2.7948 25.3665 17.5434 25.5349 15.4152 -9.80494 18.0295 -8.26412 -5.9148 TIMING: 8779000 CPU: 23074.9, 0.00257888/step Wall: 23074.9, 0.00257888/step, 0.874669 hours remaining, 208.566406 MB of memory in use. ENERGY: 8779000 612.0287 1848.7939 1713.9222 111.6742 -212568.8322 18220.5206 0.0000 0.0000 34397.2079 -155664.6847 298.3104 -190061.8926 -155572.6784 299.6665 -52.6678 -18.3474 559848.5406 4.0843 4.0984 PRESSURE: 8780000 -82.936 -79.7972 -4.51485 -79.7979 25.0599 -39.0171 -4.5144 -39.0175 -61.3582 GPRESSURE: 8780000 -10.8483 -42.3832 60.9777 -176.05 42.019 -33.0678 -24.2023 -34.7011 -31.2126 PRESSAVG: 8780000 5.43699 -15.9263 33.2173 -15.9263 2.35085 -18.6395 33.2173 -18.6395 -7.31784 GPRESSAVG: 8780000 5.48438 -16.284 33.247 -15.5318 2.1374 -17.8709 33.2593 -19.2663 -7.24443 TIMING: 8780000 CPU: 23077.5, 0.00257595/step Wall: 23077.5, 0.00257595/step, 0.872961 hours remaining, 208.769531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8780000 652.5333 1779.0864 1710.9811 91.3138 -212822.3242 18414.7810 0.0000 0.0000 34417.7577 -155755.8709 298.4886 -190173.6286 -155661.8633 298.2410 -39.7448 -0.0140 562040.3204 0.1567 0.1258 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8780000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8780000 WRITING COORDINATES TO RESTART FILE AT STEP 8780000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8780000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 23081.5 LDB: ============== END OF LOAD BALANCING =============== 23081.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23081.5 LDB: ============= START OF LOAD BALANCING ============== 23081.8 LDB: Largest compute 5839 load 0.020591 is 17.2% of average load 0.119809 LDB: Average compute 0.001325 is 1.1% of average load 0.119809 LDB: TIME 23081.8 LOAD: AVG 0.119809 MAX 0.167513 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.535 MB LDB: TIME 23081.8 LOAD: AVG 0.119809 MAX 0.167513 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.652 MB LDB: TIME 23081.8 LOAD: AVG 0.119809 MAX 0.167513 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.652 MB LDB: ============== END OF LOAD BALANCING =============== 23081.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23081.8 PRESSURE: 8781000 -311.645 65.9172 154.939 65.9166 26.6374 278.085 154.941 278.084 1.22284 GPRESSURE: 8781000 -274.425 80.1636 135.423 50.5222 85.6869 204.086 170.88 314.643 15.4601 PRESSAVG: 8781000 4.11792 7.23776 18.2438 7.23774 2.61355 50.0345 18.2438 50.0344 -4.10366 GPRESSAVG: 8781000 3.96612 7.42207 18.548 7.33948 2.52167 49.5832 17.8691 50.7138 -4.03624 TIMING: 8781000 CPU: 23080.2, 0.00266947/step Wall: 23080.2, 0.00266947/step, 0.903912 hours remaining, 207.542969 MB of memory in use. ENERGY: 8781000 572.6292 1788.0282 1718.4616 105.7490 -212067.6459 18142.6735 0.0000 0.0000 34450.2700 -155289.8344 298.7706 -189740.1044 -155207.0808 298.3049 -94.5949 -57.7593 563407.0170 0.8759 0.8172 PRESSURE: 8782000 -53.9648 91.0668 -66.4498 91.0661 -101.619 71.7091 -66.4497 71.7087 -63.3523 GPRESSURE: 8782000 -27.2446 143.32 -122.175 46.4263 -69.6952 -68.0356 -116.597 133.35 -14.0199 PRESSAVG: 8782000 -16.4939 20.7502 5.51011 20.7502 2.6045 15.2647 5.51013 15.2647 16.7432 GPRESSAVG: 8782000 -16.5058 21.126 5.38704 20.0859 2.80554 15.11 5.74788 15.2625 16.5776 TIMING: 8782000 CPU: 23082.8, 0.00257471/step Wall: 23082.8, 0.00257471/step, 0.871109 hours remaining, 207.796875 MB of memory in use. ENERGY: 8782000 588.7858 1765.0104 1713.3235 112.5679 -211763.4457 18018.7924 0.0000 0.0000 34407.4145 -155157.5511 298.3989 -189564.9656 -155062.0158 299.1317 -72.9789 -36.9866 561983.8913 0.9513 0.9591 PRESSURE: 8783000 -137.068 80.7859 -23.0553 80.7861 -199.177 -14.4609 -23.0554 -14.4595 -36.4687 GPRESSURE: 8783000 -138.883 113.662 -16.1484 130.663 -164.146 22.4858 -18.8757 -110.726 25.5574 PRESSAVG: 8783000 -31.0195 -17.6158 -28.3998 -17.6158 23.5672 25.9092 -28.3998 25.9092 8.83791 GPRESSAVG: 8783000 -30.6162 -18.0313 -28.6288 -17.5571 22.9956 26.1694 -28.3061 25.6816 8.90316 TIMING: 8783000 CPU: 23085.3, 0.00257464/step Wall: 23085.3, 0.00257464/step, 0.870372 hours remaining, 207.796875 MB of memory in use. ENERGY: 8783000 608.9289 1744.5275 1719.5676 102.0497 -211734.5079 18128.6047 0.0000 0.0000 34611.0448 -154819.7847 300.1649 -189430.8295 -154727.9953 300.1628 -124.2379 -92.4906 565197.6819 0.4619 0.4275 PRESSURE: 8784000 -209.282 -83.0862 -105.624 -83.0861 -165.838 147.35 -105.624 147.351 -300.766 GPRESSURE: 8784000 -187.655 -146.125 -164.903 -81.4197 -113.472 111.869 -66.306 91.7905 -277.602 PRESSAVG: 8784000 -16.961 7.24049 0.532716 7.24048 14.1985 -4.17427 0.532706 -4.17422 -1.47374 GPRESSAVG: 8784000 -16.8237 7.49929 0.486126 7.53739 14.4826 -3.74271 0.349169 -4.62652 -1.77793 TIMING: 8784000 CPU: 23087.9, 0.00256667/step Wall: 23087.9, 0.00256667/step, 0.866965 hours remaining, 207.796875 MB of memory in use. ENERGY: 8784000 600.7929 1755.7027 1696.2332 96.8929 -211731.8944 17928.1027 0.0000 0.0000 34640.6039 -155013.5661 300.4213 -189654.1700 -154923.1994 300.1959 -225.2952 -192.9097 561798.4072 -1.4121 -1.3730 LDB: ============= START OF LOAD BALANCING ============== 23091.8 LDB: ============== END OF LOAD BALANCING =============== 23091.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23091.8 LDB: ============= START OF LOAD BALANCING ============== 23092.1 LDB: Largest compute 5795 load 0.021709 is 18.1% of average load 0.119691 LDB: Average compute 0.001334 is 1.1% of average load 0.119691 LDB: TIME 23092.1 LOAD: AVG 0.119691 MAX 0.164095 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.07 MB LDB: TIME 23092.1 LOAD: AVG 0.119691 MAX 0.164095 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.273 MB LDB: TIME 23092.1 LOAD: AVG 0.119691 MAX 0.164095 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.273 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23092.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23092.1 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8785000 WRITING COORDINATES TO RESTART FILE AT STEP 8785000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8785000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8785000 -31.9902 -14.2837 26.6693 -14.2841 92.1094 -91.9054 26.6707 -91.9068 220.936 GPRESSURE: 8785000 60.2688 -52.1684 -25.6169 -4.71575 47.7783 -77.7309 -10.79 -55.3113 265.772 PRESSAVG: 8785000 -17.0189 -44.6874 -22.9412 -44.6875 4.31234 11.2559 -22.9412 11.2559 26.0234 GPRESSAVG: 8785000 -17.1087 -44.6102 -22.823 -44.7446 3.90647 11.5239 -23.1808 11.6085 26.3734 TIMING: 8785000 CPU: 23090.6, 0.00270495/step Wall: 23090.6, 0.00270495/step, 0.912921 hours remaining, 207.941406 MB of memory in use. ENERGY: 8785000 615.2437 1868.4189 1700.3012 104.8786 -212746.0889 18650.7021 0.0000 0.0000 34590.1535 -155216.3908 299.9837 -189806.5443 -155132.5387 300.4799 93.6852 124.6065 560703.0311 4.4390 4.3904 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8785000 PRESSURE: 8786000 252.683 -103.455 -91.2601 -103.455 134.471 -120.511 -91.2598 -120.508 33.4497 GPRESSURE: 8786000 278.818 -208.196 -54.8734 -47.3511 152.336 -85.0579 -51.4733 -127.334 90.7358 PRESSAVG: 8786000 3.88413 0.379494 10.7094 0.379484 35.7141 35.1033 10.7094 35.1033 -26.6809 GPRESSAVG: 8786000 3.80974 0.322557 10.4585 0.241257 36.0191 35.1582 10.8638 34.6575 -26.7233 TIMING: 8786000 CPU: 23093.2, 0.00259582/step Wall: 23093.2, 0.00259582/step, 0.875368 hours remaining, 207.976562 MB of memory in use. ENERGY: 8786000 609.5573 1801.7204 1702.1904 101.9448 -212732.9851 18590.8431 0.0000 0.0000 34549.8723 -155376.8568 299.6344 -189926.7292 -155280.0170 299.6903 140.2014 173.9631 562268.9853 4.3058 4.3685 PRESSURE: 8787000 -44.0864 125.447 182.443 125.447 -150.129 65.4089 182.442 65.4091 -87.0672 GPRESSURE: 8787000 5.59219 33.3671 218.174 175.183 -109.908 162.808 150.044 26.2798 -78.2003 PRESSAVG: 8787000 9.61154 -24.6914 7.63105 -24.6913 -1.60298 -7.11059 7.63107 -7.11054 5.53232 GPRESSAVG: 8787000 9.56838 -24.5999 7.89581 -24.7588 -1.61142 -7.77004 7.70249 -6.65611 5.3977 TIMING: 8787000 CPU: 23095.8, 0.00257451/step Wall: 23095.8, 0.00257451/step, 0.867467 hours remaining, 208.179688 MB of memory in use. ENERGY: 8787000 635.4873 1803.0486 1686.6503 120.6559 -212242.8835 18152.1604 0.0000 0.0000 34514.9011 -155329.9798 299.3311 -189844.8810 -155237.7405 299.2982 -93.7607 -60.8385 561861.9911 4.5136 4.4516 PRESSURE: 8788000 70.5317 51.312 143.349 51.3123 0.754414 67.8283 143.35 67.828 -17.0545 GPRESSURE: 8788000 77.9433 76.8503 98.6608 -12.2087 37.2002 155.674 173.649 77.7295 45.7944 PRESSAVG: 8788000 5.00448 21.0551 -2.90667 21.0551 3.3428 2.44553 -2.90665 2.44559 -19.0007 GPRESSAVG: 8788000 4.8111 21.6122 -3.6182 20.5133 3.28094 2.84941 -3.03007 2.40406 -18.721 TIMING: 8788000 CPU: 23098.4, 0.00258884/step Wall: 23098.4, 0.00258884/step, 0.871575 hours remaining, 208.179688 MB of memory in use. ENERGY: 8788000 626.8838 1774.4675 1705.9800 101.4327 -212272.4486 18274.4534 0.0000 0.0000 34494.6500 -155294.5812 299.1555 -189789.2312 -155199.0456 299.0323 18.0772 53.6460 561303.7747 -3.5511 -3.5430 LDB: ============= START OF LOAD BALANCING ============== 23102.3 LDB: ============== END OF LOAD BALANCING =============== 23102.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23102.3 LDB: ============= START OF LOAD BALANCING ============== 23102.6 LDB: Largest compute 5795 load 0.020700 is 17.3% of average load 0.119729 LDB: Average compute 0.001334 is 1.1% of average load 0.119729 LDB: TIME 23102.6 LOAD: AVG 0.119729 MAX 0.165109 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.523 MB LDB: TIME 23102.6 LOAD: AVG 0.119729 MAX 0.165109 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.551 MB LDB: TIME 23102.6 LOAD: AVG 0.119729 MAX 0.165109 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.551 MB LDB: ============== END OF LOAD BALANCING =============== 23102.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23102.6 PRESSURE: 8789000 33.2164 38.582 103.032 38.5832 84.1254 153.848 103.032 153.847 85.5927 GPRESSURE: 8789000 43.4751 36.66 83.3224 60.5424 98.3662 133.442 116.355 164.487 161.994 PRESSAVG: 8789000 31.3749 -54.002 -11.3167 -54.0021 15.1994 22.1133 -11.3167 22.1132 -22.7763 GPRESSAVG: 8789000 31.3709 -54.5594 -10.5636 -53.499 15.2103 21.6214 -11.2676 22.0015 -22.921 TIMING: 8789000 CPU: 23101, 0.00260667/step Wall: 23101, 0.00260667/step, 0.876853 hours remaining, 209.078125 MB of memory in use. ENERGY: 8789000 621.4273 1747.5572 1720.4940 106.0461 -212586.0364 18525.5048 0.0000 0.0000 34521.2154 -155343.7916 299.3859 -189865.0070 -155246.7434 299.5239 67.6449 101.2783 562184.9964 7.9327 7.8867 PRESSURE: 8790000 15.657 99.6219 73.3871 99.6218 -55.8241 -103.699 73.387 -103.698 -34.2614 GPRESSURE: 8790000 72.0807 67.9012 76.9927 101.319 -15.0021 -149.959 52.2942 -94.1758 -26.9071 PRESSAVG: 8790000 -11.4844 11.4184 19.8106 11.4184 -10.8531 -11.8197 19.8106 -11.8197 21.8328 GPRESSAVG: 8790000 -11.5415 11.6468 19.6378 11.2738 -10.9308 -11.3904 20.1379 -12.1007 22.0321 TIMING: 8790000 CPU: 23103.6, 0.00259766/step Wall: 23103.6, 0.00259766/step, 0.873103 hours remaining, 209.281250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8790000 612.6116 1790.5942 1704.4556 102.0230 -212551.7555 18496.0552 0.0000 0.0000 34753.9509 -155092.0650 301.4043 -189846.0159 -154998.2786 299.9093 -24.8095 10.0572 564573.0682 -0.1682 -0.1467 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8790000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8790000 WRITING COORDINATES TO RESTART FILE AT STEP 8790000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8790000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8791000 101.701 -102.463 -32.7962 -102.463 -395.72 40.3252 -32.7959 40.3253 -215.903 GPRESSURE: 8791000 163.616 -133.282 -49.0311 -46.0819 -371.831 66.6827 -22.3071 45.8915 -216.47 PRESSAVG: 8791000 40.0991 6.86759 43.987 6.86758 -21.7512 1.37923 43.987 1.37919 -4.80993 GPRESSAVG: 8791000 40.16 6.7237 43.561 6.80547 -21.9779 1.33399 43.5583 1.6002 -4.78929 TIMING: 8791000 CPU: 23106.2, 0.00260461/step Wall: 23106.2, 0.00260461/step, 0.874714 hours remaining, 209.281250 MB of memory in use. ENERGY: 8791000 626.5166 1777.8006 1723.6869 116.8127 -211810.9292 18000.2546 0.0000 0.0000 34538.9712 -155026.8867 299.5399 -189565.8579 -154928.4513 299.9935 -169.9739 -141.5616 561069.5177 4.5127 4.4643 PRESSURE: 8792000 -32.5058 -106.427 79.66 -106.428 5.70428 -103.302 79.6604 -103.303 -154.98 GPRESSURE: 8792000 -23.0659 -82.7948 13.9005 -98.727 3.52762 -171.536 146.85 -73.8521 -68.7223 PRESSAVG: 8792000 5.48216 20.7912 25.0616 20.7912 -14.5613 7.20707 25.0616 7.2071 -3.44307 GPRESSAVG: 8792000 5.2299 20.8138 25.4566 21.0831 -14.2407 7.11444 25.0981 7.55944 -3.3077 TIMING: 8792000 CPU: 23108.7, 0.00257206/step Wall: 23108.7, 0.00257206/step, 0.863069 hours remaining, 209.281250 MB of memory in use. ENERGY: 8792000 608.8148 1806.6819 1731.4420 101.3588 -212203.1131 18158.8176 0.0000 0.0000 34515.6738 -155280.3240 299.3378 -189795.9979 -155186.6427 300.0098 -60.5939 -29.4202 561879.6088 -4.1741 -4.1062 LDB: ============= START OF LOAD BALANCING ============== 23112.7 LDB: ============== END OF LOAD BALANCING =============== 23112.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23112.7 LDB: ============= START OF LOAD BALANCING ============== 23112.9 LDB: Largest compute 5795 load 0.020435 is 17.1% of average load 0.119723 LDB: Average compute 0.001331 is 1.1% of average load 0.119723 LDB: TIME 23112.9 LOAD: AVG 0.119723 MAX 0.166374 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.766 MB LDB: TIME 23112.9 LOAD: AVG 0.119723 MAX 0.166374 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.969 MB LDB: TIME 23112.9 LOAD: AVG 0.119723 MAX 0.166374 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.969 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23112.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23112.9 PRESSURE: 8793000 190.498 -86.1379 -172.995 -86.1372 -66.4382 62.0283 -172.996 62.0263 34.3607 GPRESSURE: 8793000 251.491 -17.8243 -175.807 -85.5427 -30.5599 50.3233 -85.199 0.0485104 21.9671 PRESSAVG: 8793000 -2.9261 -5.19515 -6.01182 -5.19512 3.07094 -10.3955 -6.01184 -10.3955 10.2527 GPRESSAVG: 8793000 -2.85708 -5.17806 -6.45589 -5.05233 3.29719 -10.4415 -5.36723 -10.4 9.85302 TIMING: 8793000 CPU: 23111.3, 0.0025867/step Wall: 23111.3, 0.0025867/step, 0.867262 hours remaining, 208.347656 MB of memory in use. ENERGY: 8793000 619.4871 1789.3820 1715.3813 96.2852 -212487.6194 18379.0497 0.0000 0.0000 34571.4564 -155316.5778 299.8216 -189888.0342 -155222.9178 299.3821 52.8069 80.9661 560824.2007 3.4659 3.4310 PRESSURE: 8794000 31.5512 64.2665 -68.933 64.2656 33.3613 178.661 -68.9324 178.661 -100.02 GPRESSURE: 8794000 9.90323 21.8913 -19.9851 -6.41402 83.8799 171.337 -75.1026 132.622 -37.9626 PRESSAVG: 8794000 9.48476 38.665 -1.36837 38.665 -34.7853 7.35792 -1.36842 7.35792 16.8007 GPRESSAVG: 8794000 9.33889 38.7315 -0.924647 38.504 -35.0258 7.42268 -1.55827 7.55835 17.0929 TIMING: 8794000 CPU: 23113.9, 0.00257728/step Wall: 23113.9, 0.00257728/step, 0.863389 hours remaining, 208.363281 MB of memory in use. ENERGY: 8794000 570.2207 1759.4917 1691.3396 99.8290 -212062.4934 18088.5137 0.0000 0.0000 34699.6506 -155153.4480 300.9334 -189853.0987 -155056.2290 300.1477 -11.7024 18.6069 562529.6765 -2.8333 -2.8646 PRESSURE: 8795000 -197.378 -6.21007 26.404 -6.2094 -30.8527 46.2152 26.4042 46.2146 -117.859 GPRESSURE: 8795000 -187.427 -22.7603 100.764 30.572 -32.0587 59.5949 -64.318 121.549 -28.4291 PRESSAVG: 8795000 -10.9617 -2.87851 2.67011 -2.87852 -3.06918 3.0092 2.67015 3.00918 10.6211 GPRESSAVG: 8795000 -10.646 -2.60167 2.48598 -2.93508 -3.13961 3.3541 2.86759 2.38068 10.6017 TIMING: 8795000 CPU: 23116.5, 0.00258062/step Wall: 23116.5, 0.00258062/step, 0.863791 hours remaining, 208.363281 MB of memory in use. ENERGY: 8795000 619.0691 1803.7974 1728.3653 96.6150 -212149.1374 18116.2435 0.0000 0.0000 34704.5534 -155080.4938 300.9759 -189785.0472 -154987.3974 299.7816 -115.3634 -82.6383 561765.6596 -1.1366 -1.0613 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8795000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8795000 WRITING COORDINATES TO RESTART FILE AT STEP 8795000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8795000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8796000 303.2 6.91566 -48.2558 6.91522 163.537 -108.556 -48.2572 -108.556 190.516 GPRESSURE: 8796000 314.061 77.1402 -73.6658 36.5327 141.798 -140.995 -44.1872 -22.0006 294.428 PRESSAVG: 8796000 -10.8083 38.4337 49.7083 38.4338 -3.67558 -24.5138 49.7083 -24.5138 10.1051 GPRESSAVG: 8796000 -10.7628 38.5569 49.8332 38.1408 -3.82917 -24.7883 49.3558 -24.5114 10.0302 TIMING: 8796000 CPU: 23119.1, 0.0026475/step Wall: 23119.1, 0.0026475/step, 0.885443 hours remaining, 208.363281 MB of memory in use. ENERGY: 8796000 621.5615 1766.9535 1701.2972 114.1933 -212486.7196 18482.0449 0.0000 0.0000 34669.6136 -155131.0555 300.6729 -189800.6691 -155041.1531 299.4446 219.0844 250.0957 559935.0045 -1.4596 -1.5206 LDB: ============= START OF LOAD BALANCING ============== 23123.1 LDB: ============== END OF LOAD BALANCING =============== 23123.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23123.1 LDB: ============= START OF LOAD BALANCING ============== 23123.3 LDB: Largest compute 5839 load 0.020459 is 17.1% of average load 0.119729 LDB: Average compute 0.001336 is 1.1% of average load 0.119729 LDB: TIME 23123.3 LOAD: AVG 0.119729 MAX 0.165414 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 210.867 MB LDB: TIME 23123.3 LOAD: AVG 0.119729 MAX 0.165414 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.867 MB LDB: TIME 23123.3 LOAD: AVG 0.119729 MAX 0.165414 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.867 MB LDB: ============== END OF LOAD BALANCING =============== 23123.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23123.3 PRESSURE: 8797000 -18.1547 -61.9169 -5.76716 -61.9167 32.6439 37.2292 -5.76731 37.2282 65.6506 GPRESSURE: 8797000 28.2222 -50.8134 13.785 -54.5568 106.608 -22.7991 -71.3404 68.7904 51.2089 PRESSAVG: 8797000 -3.69915 15.4158 16.0071 15.4157 15.4181 -8.84738 16.0071 -8.84737 0.849337 GPRESSAVG: 8797000 -3.87871 15.2115 15.8357 15.6752 15.3226 -8.84454 16.2029 -9.07395 1.14698 TIMING: 8797000 CPU: 23121.7, 0.00259251/step Wall: 23121.7, 0.00259251/step, 0.866331 hours remaining, 208.035156 MB of memory in use. ENERGY: 8797000 622.9655 1814.8404 1720.2562 113.2461 -212364.9410 18177.5687 0.0000 0.0000 34484.8381 -155431.2259 299.0704 -189916.0640 -155338.7214 299.6546 26.7133 62.0131 560289.0101 4.1894 4.1970 PRESSURE: 8798000 -373.784 39.2779 14.0279 39.2775 92.1766 -130.194 14.0273 -130.195 -427.253 GPRESSURE: 8798000 -359.848 72.8863 28.6667 88.0555 164.551 -141.2 56.9767 -80.1775 -408.763 PRESSAVG: 8798000 3.76605 -11.3611 -27.5512 -11.3611 14.3596 42.9909 -27.5512 42.9909 -22.605 GPRESSAVG: 8798000 3.76545 -11.4719 -27.566 -11.4024 14.3846 43.0425 -27.6254 43.1138 -22.5896 TIMING: 8798000 CPU: 23124.3, 0.00257521/step Wall: 23124.3, 0.00257521/step, 0.859833 hours remaining, 208.273438 MB of memory in use. ENERGY: 8798000 596.4854 1748.4405 1722.3460 98.0945 -211733.1732 17712.0263 0.0000 0.0000 34374.6631 -155481.1174 298.1149 -189855.7805 -155384.1142 299.0112 -236.2867 -201.3533 561963.0678 -1.4931 -1.4799 PRESSURE: 8799000 -379.616 -143.701 33.8855 -143.7 -2.60037 -55.5646 33.8847 -55.5643 29.2779 GPRESSURE: 8799000 -299.209 -96.15 -28.3713 -91.2913 -35.4255 -16.2622 81.1209 -105.895 78.6658 PRESSAVG: 8799000 3.4241 -0.164862 15.5953 -0.164871 28.2184 -24.8756 15.5953 -24.8756 -17.1062 GPRESSAVG: 8799000 3.52248 0.0501629 15.3389 -0.141292 28.1563 -24.7881 15.5514 -24.4154 -17.2452 TIMING: 8799000 CPU: 23126.9, 0.00257777/step Wall: 23126.9, 0.00257777/step, 0.859973 hours remaining, 208.273438 MB of memory in use. ENERGY: 8799000 627.0498 1808.6757 1701.5287 101.5070 -212144.3845 18110.0921 0.0000 0.0000 34558.1957 -155237.3354 299.7066 -189795.5311 -155143.3905 299.1596 -117.6462 -85.3228 563384.6867 4.8454 4.8112 PRESSURE: 8800000 -53.6838 44.1335 -76.5037 44.1331 -74.8437 -7.42034 -76.5029 -7.42045 -146.254 GPRESSURE: 8800000 -5.2936 118.097 -118.978 -64.0067 -39.345 43.3918 32.5469 -28.5192 -129.566 PRESSAVG: 8800000 45.0689 0.549629 8.21445 0.549613 -23.0186 10.2063 8.21447 10.2064 -16.8814 GPRESSAVG: 8800000 45.1173 0.59108 8.07108 0.352047 -22.9732 9.97636 8.42055 10.0472 -17.0694 TIMING: 8800000 CPU: 23129.5, 0.00258709/step Wall: 23129.5, 0.00258709/step, 0.862364 hours remaining, 208.273438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8800000 626.9734 1752.8206 1723.1594 96.3526 -212435.1747 18205.3157 0.0000 0.0000 34524.5159 -155506.0371 299.4145 -190030.5530 -155408.5830 299.1634 -91.5940 -58.0681 563019.2807 1.7230 1.6916 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8800000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8800000 WRITING COORDINATES TO RESTART FILE AT STEP 8800000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8800000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 23133.4 LDB: ============== END OF LOAD BALANCING =============== 23133.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23133.4 LDB: ============= START OF LOAD BALANCING ============== 23133.7 LDB: Largest compute 5795 load 0.022097 is 18.5% of average load 0.119651 LDB: Average compute 0.001327 is 1.1% of average load 0.119651 LDB: TIME 23133.7 LOAD: AVG 0.119651 MAX 0.166962 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.797 MB LDB: TIME 23133.7 LOAD: AVG 0.119651 MAX 0.166962 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.801 MB LDB: TIME 23133.7 LOAD: AVG 0.119651 MAX 0.166962 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.801 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23133.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23133.7 PRESSURE: 8801000 180.725 -111.105 -36.9493 -111.104 -86.8 -9.11913 -36.95 -9.11858 -26.1051 GPRESSURE: 8801000 192.486 -46.4888 -77.2763 -68.0223 6.96836 -66.2746 -5.66817 -10.9332 -19.6846 PRESSAVG: 8801000 29.0907 -4.3632 -10.0673 -4.36322 4.38136 1.447 -10.0673 1.447 -20.7715 GPRESSAVG: 8801000 29.1508 -4.37433 -9.74026 -3.99381 4.07502 1.04574 -10.0119 1.53121 -20.5294 TIMING: 8801000 CPU: 23132.1, 0.00263518/step Wall: 23132.1, 0.00263518/step, 0.87766 hours remaining, 208.328125 MB of memory in use. ENERGY: 8801000 622.1041 1815.8845 1724.2034 92.4642 -213011.6211 18452.4643 0.0000 0.0000 34502.6245 -155801.8762 299.2247 -190304.5006 -155711.8790 298.2215 22.6065 59.9234 560317.9630 4.2335 4.2322 PRESSURE: 8802000 -33.6745 28.7232 45.401 28.7231 -138.811 -104.786 45.4012 -104.786 -155.419 GPRESSURE: 8802000 -30.1845 1.0292 90.6804 61.2189 -152.23 -146.908 148.549 -109.687 -50.6914 PRESSAVG: 8802000 28.4523 8.30451 0.960254 8.30453 -54.4974 -16.1111 0.960243 -16.1111 27.1903 GPRESSAVG: 8802000 28.549 8.18385 1.51498 8.33524 -54.2907 -16.2214 0.59275 -15.8006 26.944 TIMING: 8802000 CPU: 23134.7, 0.00258875/step Wall: 23134.7, 0.00258875/step, 0.86148 hours remaining, 208.566406 MB of memory in use. ENERGY: 8802000 622.6997 1712.4149 1725.7365 114.8190 -212518.4378 18216.0112 0.0000 0.0000 34465.3950 -155661.3615 298.9018 -190126.7566 -155571.6560 298.3096 -109.3014 -77.7019 560995.6611 0.3818 0.4008 PRESSURE: 8803000 38.2772 38.3233 3.04106 38.3238 -249.81 141.188 3.04096 141.187 -102.047 GPRESSURE: 8803000 98.5358 84.1575 78.5607 36.4427 -257.545 140.03 -38.4437 95.2118 -65.4313 PRESSAVG: 8803000 -3.09701 1.67313 9.82269 1.67313 -18.6856 -10.2556 9.82269 -10.2557 24.4858 GPRESSAVG: 8803000 -3.05341 1.49795 9.15712 1.49054 -18.7499 -9.9968 9.69044 -10.5854 24.5508 TIMING: 8803000 CPU: 23137.3, 0.002588/step Wall: 23137.3, 0.002588/step, 0.860509 hours remaining, 208.636719 MB of memory in use. ENERGY: 8803000 604.2693 1821.1367 1698.4935 97.9665 -212188.6280 17957.4644 0.0000 0.0000 34510.6203 -155498.6774 299.2940 -190009.2976 -155397.4854 298.9650 -104.5266 -74.8136 561205.4949 0.9011 0.9158 PRESSURE: 8804000 -86.1899 -176.303 86.9004 -176.302 -91.4715 113.857 86.9003 113.856 -44.6102 GPRESSURE: 8804000 -87.7451 -168.62 67.9055 -79.4849 -5.43023 125.711 94.7881 162.986 -36.2692 PRESSAVG: 8804000 -8.36698 4.23159 -17.7344 4.23155 44.7735 -7.83633 -17.7344 -7.83626 -34.6682 GPRESSAVG: 8804000 -8.58976 4.54378 -17.7821 4.43175 44.9415 -7.55554 -17.6718 -7.67701 -34.604 TIMING: 8804000 CPU: 23139.9, 0.00258406/step Wall: 23139.9, 0.00258406/step, 0.858482 hours remaining, 208.636719 MB of memory in use. ENERGY: 8804000 635.4597 1842.6881 1719.2284 103.9086 -212198.6495 18153.8725 0.0000 0.0000 34603.7359 -155139.7563 300.1015 -189743.4922 -155047.4580 299.0423 -74.0905 -43.1482 561299.5025 0.5794 0.5826 LDB: ============= START OF LOAD BALANCING ============== 23143.8 LDB: ============== END OF LOAD BALANCING =============== 23143.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23143.8 LDB: ============= START OF LOAD BALANCING ============== 23144 LDB: Largest compute 5795 load 0.021969 is 18.4% of average load 0.119713 LDB: Average compute 0.001329 is 1.1% of average load 0.119713 LDB: TIME 23144 LOAD: AVG 0.119713 MAX 0.164943 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.875 MB LDB: TIME 23144 LOAD: AVG 0.119713 MAX 0.164943 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.078 MB LDB: TIME 23144 LOAD: AVG 0.119713 MAX 0.164943 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.078 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23144.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23144.1 PRESSURE: 8805000 -33.5254 214.435 55.6399 214.434 -339.389 123.633 55.6396 123.633 -184.475 GPRESSURE: 8805000 -17.4126 223.056 61.6828 255.709 -270.678 74.7857 108.163 201.241 -159.59 PRESSAVG: 8805000 -14.1015 -47.2383 -6.57435 -47.2383 -7.15566 38.9237 -6.57433 38.9237 19.8025 GPRESSAVG: 8805000 -13.9076 -47.5398 -6.42899 -47.4124 -7.2265 38.8596 -6.44174 39.0291 19.6299 TIMING: 8805000 CPU: 23142.4, 0.0025878/step Wall: 23142.4, 0.0025878/step, 0.859005 hours remaining, 209.871094 MB of memory in use. ENERGY: 8805000 618.5704 1826.2419 1706.2402 99.6982 -212201.1296 18035.6177 0.0000 0.0000 34704.9693 -155209.7918 300.9795 -189914.7612 -155110.3811 299.9973 -185.7968 -149.2269 562022.3459 -0.4849 -0.5014 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8805000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8805000 WRITING COORDINATES TO RESTART FILE AT STEP 8805000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8805000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8806000 113.562 81.2503 179.1 81.2495 197.126 39.7903 179.1 39.7907 315.575 GPRESSURE: 8806000 125.922 40.6854 219.752 120.212 227.773 66.6487 209.184 -31.784 374.413 PRESSAVG: 8806000 -37.2193 2.17937 4.18755 2.17935 51.0979 -3.5763 4.18756 -3.57628 -11.309 GPRESSAVG: 8806000 -37.259 2.23711 4.29333 2.35436 51.1777 -3.87858 3.73618 -3.43072 -11.4173 TIMING: 8806000 CPU: 23146, 0.00359809/step Wall: 23146, 0.00359809/step, 1.19337 hours remaining, 210.085938 MB of memory in use. ENERGY: 8806000 621.1534 1784.1046 1693.7957 102.2358 -212515.0074 18394.8760 0.0000 0.0000 34743.8497 -155174.9922 301.3167 -189918.8420 -155082.7048 299.9607 208.7544 242.7026 559347.6862 0.8565 0.8338 PRESSURE: 8807000 -240.558 177.418 -136.206 177.418 2.95534 -155.104 -136.207 -155.104 -328.969 GPRESSURE: 8807000 -223.681 183.809 -12.5163 127.19 25.5124 -126.164 -249.732 -195.435 -261.847 PRESSAVG: 8807000 -14.3928 14.6325 3.51878 14.6325 0.285438 5.47661 3.51878 5.47662 16.0984 GPRESSAVG: 8807000 -14.4179 14.9996 3.78599 14.1353 0.646261 5.29186 3.29778 4.9107 15.8679 TIMING: 8807000 CPU: 23148.6, 0.00257996/step Wall: 23148.6, 0.00257996/step, 0.854971 hours remaining, 210.105469 MB of memory in use. ENERGY: 8807000 591.9906 1823.8827 1724.9371 94.9692 -212182.4966 18034.5445 0.0000 0.0000 34396.3104 -155515.8621 298.3026 -189912.1725 -155427.4853 299.1915 -188.8571 -153.3387 562437.9284 0.6637 0.6987 PRESSURE: 8808000 44.0943 -34.4443 -4.91705 -34.4431 216.067 47.8296 -4.91734 47.8295 314.674 GPRESSURE: 8808000 85.3424 -26.8376 62.0767 36.9905 299.031 51.6115 -75.0077 137.909 282.437 PRESSAVG: 8808000 10.6345 16.6021 -29.7252 16.6021 -23.004 7.91024 -29.7252 7.91019 -21.7887 GPRESSAVG: 8808000 10.7641 16.3666 -29.6456 16.6908 -22.9183 8.15065 -29.5304 8.54089 -21.9149 TIMING: 8808000 CPU: 23151.2, 0.00258331/step Wall: 23151.2, 0.00258331/step, 0.855363 hours remaining, 210.105469 MB of memory in use. ENERGY: 8808000 611.8787 1799.2809 1688.9280 100.9273 -212951.1325 18828.0511 0.0000 0.0000 34420.7717 -155501.2949 298.5148 -189922.0665 -155412.3645 298.8807 191.6119 222.2702 562738.7065 -11.3860 -11.3563 LDB: ============= START OF LOAD BALANCING ============== 23155.1 LDB: ============== END OF LOAD BALANCING =============== 23155.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23155.1 LDB: ============= START OF LOAD BALANCING ============== 23155.4 LDB: Largest compute 5795 load 0.023029 is 19.2% of average load 0.119782 LDB: Average compute 0.001331 is 1.1% of average load 0.119782 LDB: TIME 23155.4 LOAD: AVG 0.119782 MAX 0.165889 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.531 MB LDB: TIME 23155.4 LOAD: AVG 0.119782 MAX 0.165889 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.535 MB LDB: TIME 23155.4 LOAD: AVG 0.119782 MAX 0.165889 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.535 MB LDB: ============== END OF LOAD BALANCING =============== 23155.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23155.4 PRESSURE: 8809000 7.42976 62.1361 -17.6607 62.1351 -120.65 42.6798 -17.6613 42.6792 -53.3833 GPRESSURE: 8809000 39.2416 84.3723 31.3794 77.7609 -62.9271 -47.0118 -61.2231 70.7987 -36.8138 PRESSAVG: 8809000 -7.32379 2.94327 -21.5144 2.94326 13.9577 -17.1069 -21.5143 -17.1069 -9.43457 GPRESSAVG: 8809000 -7.54452 2.92917 -22.0233 3.6085 13.5397 -16.9534 -21.2424 -17.4925 -8.93051 TIMING: 8809000 CPU: 23153.8, 0.00258807/step Wall: 23153.8, 0.00258807/step, 0.856221 hours remaining, 209.867188 MB of memory in use. ENERGY: 8809000 585.6564 1790.3036 1713.1136 100.0161 -212265.0542 18188.5304 0.0000 0.0000 34420.8247 -155466.6094 298.5152 -189887.4341 -155369.4020 298.8305 -55.5345 -20.1664 561211.0746 -0.9335 -0.9785 PRESSURE: 8810000 270.012 47.7597 -138.115 47.7603 87.2613 -56.3226 -138.114 -56.322 137.93 GPRESSURE: 8810000 312.7 -3.43058 -108.564 -7.18446 170.211 -39.8422 -124.577 -56.7863 113.357 PRESSAVG: 8810000 -2.89906 -17.0524 -4.01616 -17.0524 -31.0959 -8.45532 -4.01618 -8.45529 10.5507 GPRESSAVG: 8810000 -2.6863 -17.2125 -4.08885 -17.7154 -31.3667 -8.75537 -4.03951 -8.42336 10.2866 TIMING: 8810000 CPU: 23156.4, 0.00257873/step Wall: 23156.4, 0.00257873/step, 0.852414 hours remaining, 210.066406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8810000 599.2291 1836.8980 1716.7888 89.6315 -212516.9537 18418.5667 0.0000 0.0000 34514.7020 -155341.1377 299.3294 -189855.8396 -155243.5954 299.5337 165.0676 198.7561 560324.7835 -7.8147 -7.9221 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8810000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8810000 WRITING COORDINATES TO RESTART FILE AT STEP 8810000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8810000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8811000 188.129 179.257 18.1415 179.255 206.936 -146.858 18.1406 -146.857 -22.7654 GPRESSURE: 8811000 251.081 183.74 33.2381 126.517 180.746 -139.986 27.8939 -91.1243 31.5287 PRESSAVG: 8811000 31.6061 6.45967 13.9955 6.45967 -31.3587 -14.0023 13.9955 -14.0023 16.6435 GPRESSAVG: 8811000 31.5759 6.79957 14.3568 6.33331 -31.2979 -13.8482 13.9584 -13.9363 16.5572 TIMING: 8811000 CPU: 23159, 0.00264257/step Wall: 23159, 0.00264257/step, 0.872781 hours remaining, 210.066406 MB of memory in use. ENERGY: 8811000 637.0679 1816.7919 1726.4964 108.3828 -212810.0603 18629.5156 0.0000 0.0000 34676.2592 -155215.5465 300.7305 -189891.8057 -155124.1725 299.5954 124.0998 154.4519 561401.0694 5.6303 5.6117 PRESSURE: 8812000 304.232 85.224 -81.512 85.2238 -149.07 -17.6016 -81.511 -17.6005 324.248 GPRESSURE: 8812000 332.613 143.728 -20.3612 67.0946 -115.398 -42.552 -119.479 24.3433 369.076 PRESSAVG: 8812000 7.29026 9.27418 0.0942846 9.27416 34.0455 12.1839 0.0942628 12.1839 -52.1713 GPRESSAVG: 8812000 7.10672 9.61732 -0.0892176 9.15807 34.1473 11.9049 0.240448 12.3409 -52.0127 TIMING: 8812000 CPU: 23161.6, 0.00257445/step Wall: 23161.6, 0.00257445/step, 0.849569 hours remaining, 210.078125 MB of memory in use. ENERGY: 8812000 622.4107 1806.1089 1729.0161 102.5449 -213034.6205 18829.5097 0.0000 0.0000 34896.9317 -155048.0985 302.6443 -189945.0302 -154953.9239 299.9127 159.8035 195.4305 562945.1493 -3.6118 -3.5862 LDB: ============= START OF LOAD BALANCING ============== 23165.5 LDB: ============== END OF LOAD BALANCING =============== 23165.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23165.5 LDB: ============= START OF LOAD BALANCING ============== 23165.8 LDB: Largest compute 5795 load 0.021861 is 18.3% of average load 0.119694 LDB: Average compute 0.001324 is 1.1% of average load 0.119694 LDB: TIME 23165.8 LOAD: AVG 0.119694 MAX 0.164419 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.613 MB LDB: TIME 23165.8 LOAD: AVG 0.119694 MAX 0.164419 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.641 MB LDB: TIME 23165.8 LOAD: AVG 0.119694 MAX 0.164419 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.641 MB LDB: ============== END OF LOAD BALANCING =============== 23165.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23165.8 PRESSURE: 8813000 -56.2562 201.228 18.1561 201.228 -197.417 -108.673 18.1568 -108.671 72.5824 GPRESSURE: 8813000 15.4629 244.68 28.2249 144.547 -177.176 -71.4071 69.0198 -168.135 75.9697 PRESSAVG: 8813000 37.2428 8.34892 -13.0283 8.34888 -10.2291 7.25232 -13.0282 7.25236 -9.01007 GPRESSAVG: 8813000 37.0607 8.11821 -12.8353 8.69843 -10.0079 7.94265 -13.223 6.57257 -9.18128 TIMING: 8813000 CPU: 23164.2, 0.00259445/step Wall: 23164.2, 0.00259445/step, 0.855449 hours remaining, 207.578125 MB of memory in use. ENERGY: 8813000 611.6685 1759.3437 1718.9051 105.6913 -211926.2765 18165.2842 0.0000 0.0000 34341.9742 -155223.4095 297.8314 -189565.3837 -155133.8506 299.7814 -60.3637 -28.5811 562393.2495 6.0012 5.9572 PRESSURE: 8814000 -60.551 -30.6648 38.5815 -30.6637 -13.3077 108.379 38.581 108.379 -130.28 GPRESSURE: 8814000 -35.8682 -43.9395 5.31831 -18.4766 12.9665 134.925 106.487 86.4489 -79.9204 PRESSAVG: 8814000 47.0651 15.8142 -0.130579 15.8141 -25.735 4.91124 -0.130578 4.91125 -2.23354 GPRESSAVG: 8814000 46.8572 15.6169 -0.181763 15.6851 -25.7564 4.84901 -0.0522963 5.19881 -2.03371 TIMING: 8814000 CPU: 23166.8, 0.00257526/step Wall: 23166.8, 0.00257526/step, 0.848404 hours remaining, 207.578125 MB of memory in use. ENERGY: 8814000 567.4159 1802.1114 1727.1575 105.7521 -212479.0850 18234.5458 0.0000 0.0000 34572.4479 -155469.6545 299.8302 -190042.1024 -155375.0472 299.3939 -68.0461 -34.2740 561629.9794 6.3655 6.3557 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8815000 WRITING COORDINATES TO RESTART FILE AT STEP 8815000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8815000 70.5419 -81.7418 -153.368 -81.7412 -7.37484 -47.8919 -153.368 -47.8919 128.633 GPRESSURE: 8815000 93.674 -19.8472 -137.23 -83.5757 60.1405 -56.396 -148.034 -27.904 140.803 PRESSAVG: 8815000 -1.85195 2.16941 6.99978 2.16942 -8.32816 -5.24319 6.99978 -5.24321 16.3594 GPRESSAVG: 8815000 -1.48094 2.60936 6.99686 2.37389 -8.36281 -4.98039 7.20321 -5.26655 16.1563 TIMING: 8815000 CPU: 23169.4, 0.00261199/step Wall: 23169.4, 0.00261199/step, 0.859778 hours remaining, 207.578125 MB of memory in use. ENERGY: 8815000 618.8739 1788.4924 1742.0021 106.1120 -212603.5093 18360.2239 0.0000 0.0000 34496.8177 -155490.9875 299.1743 -189987.8052 -155392.7452 298.9869 63.9335 98.2058 560417.3878 2.0598 2.1042 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8815000 WRITING VELOCITIES TO RESTART FILE AT STEP 8815000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8816000 128.713 99.7141 5.3629 99.7132 -235.133 -22.8628 5.36222 -22.8612 -95.5829 GPRESSURE: 8816000 192.024 124.938 21.3242 106.715 -199.477 14.2343 -25.4493 -95.5085 -88.7896 PRESSAVG: 8816000 27.7786 2.39279 5.37134 2.3928 8.4384 21.9407 5.37137 21.9407 -10.1831 GPRESSAVG: 8816000 27.6792 2.10654 5.39194 2.2072 8.33151 21.6827 5.29566 22.4783 -10.0329 TIMING: 8816000 CPU: 23172, 0.00259788/step Wall: 23172, 0.00259788/step, 0.854412 hours remaining, 207.578125 MB of memory in use. ENERGY: 8816000 594.9184 1762.4984 1721.0785 98.7011 -212376.9851 18210.6281 0.0000 0.0000 34511.4994 -155477.6611 299.3016 -189989.1605 -155390.4663 299.6057 -67.3343 -32.0811 562267.9491 8.6780 8.6593 LDB: ============= START OF LOAD BALANCING ============== 23175.9 LDB: ============== END OF LOAD BALANCING =============== 23175.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23175.9 LDB: ============= START OF LOAD BALANCING ============== 23176.2 LDB: Largest compute 5795 load 0.021660 is 18.1% of average load 0.119797 LDB: Average compute 0.001331 is 1.1% of average load 0.119797 LDB: TIME 23176.2 LOAD: AVG 0.119797 MAX 0.168602 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.543 MB LDB: TIME 23176.2 LOAD: AVG 0.119797 MAX 0.168602 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.543 MB LDB: TIME 23176.2 LOAD: AVG 0.119797 MAX 0.168602 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.543 MB LDB: ============== END OF LOAD BALANCING =============== 23176.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23176.2 PRESSURE: 8817000 -233.882 -104.993 67.5033 -104.993 190.167 10.7828 67.5033 10.7834 -84.9602 GPRESSURE: 8817000 -212.066 -0.251192 175.25 -126.739 204.798 -33.0567 -18.9483 -48.174 -27.9091 PRESSAVG: 8817000 -25.5842 -9.40446 -0.566308 -9.40449 27.6823 24.258 -0.566313 24.2581 30.9227 GPRESSAVG: 8817000 -25.5565 -9.24483 -0.496206 -9.67739 27.3052 24.5803 -0.885141 23.7337 31.0653 TIMING: 8817000 CPU: 23174.6, 0.00259844/step Wall: 23174.6, 0.00259844/step, 0.853875 hours remaining, 209.992188 MB of memory in use. ENERGY: 8817000 650.7645 1762.8802 1710.6244 90.4761 -212344.2643 18329.1300 0.0000 0.0000 34410.5710 -155389.8180 298.4263 -189800.3890 -155294.7353 298.9309 -42.8917 -11.7260 564391.3320 11.0070 10.9380 PRESSURE: 8818000 54.8706 118.91 142.739 118.91 -47.551 -86.0988 142.74 -86.0985 -10.3384 GPRESSURE: 8818000 124.344 135.565 199.015 190.364 -14.2788 -87.4901 67.1025 -58.7689 -13.9631 PRESSAVG: 8818000 8.88354 -21.7284 17.9923 -21.7285 -6.65363 -10.5457 17.9923 -10.5457 7.93489 GPRESSAVG: 8818000 8.89004 -22.0502 17.5008 -21.8563 -6.54993 -10.8877 18.28 -10.3517 7.80047 TIMING: 8818000 CPU: 23177.1, 0.0025742/step Wall: 23177.1, 0.0025742/step, 0.845196 hours remaining, 210.062500 MB of memory in use. ENERGY: 8818000 607.5015 1748.5504 1695.9880 96.7904 -212300.5668 18267.3877 0.0000 0.0000 34437.5496 -155446.7992 298.6603 -189884.3488 -155351.3351 298.6735 -1.0063 32.0340 561812.3412 3.3883 3.3802 PRESSURE: 8819000 222.793 -10.0658 21.452 -10.0663 96.5246 22.7367 21.4507 22.737 221.603 GPRESSURE: 8819000 282.008 -30.0536 98.9667 58.644 149.611 13.6863 52.9347 47.1607 211.953 PRESSAVG: 8819000 4.00003 27.0991 1.33584 27.0991 -2.65968 -0.547669 1.33587 -0.547652 -13.1766 GPRESSAVG: 8819000 4.22731 27.1547 1.32461 27.6642 -2.69805 -0.0542871 1.85904 -0.810143 -13.4786 TIMING: 8819000 CPU: 23179.7, 0.00257019/step Wall: 23179.7, 0.00257019/step, 0.843167 hours remaining, 210.207031 MB of memory in use. ENERGY: 8819000 595.5035 1813.7965 1722.8554 101.1141 -212720.0876 18519.9095 0.0000 0.0000 34402.9562 -155563.9525 298.3603 -189966.9087 -155470.2296 298.9484 180.3068 214.5244 560546.6397 -3.9454 -3.9831 PRESSURE: 8820000 85.4877 -35.2929 71.3297 -35.2932 149.937 -1.76742 71.3284 -1.76773 145.023 GPRESSURE: 8820000 142.56 -34.1616 66.46 -33.5193 168.737 -58.727 67.9301 41.0601 170.231 PRESSAVG: 8820000 -16.3423 0.209063 30.0155 0.209067 25.0949 4.33645 30.0154 4.33649 -10.2172 GPRESSAVG: 8820000 -16.2472 0.110446 29.5681 -0.204552 25.0996 4.06676 29.5624 4.66667 -10.1321 TIMING: 8820000 CPU: 23182.3, 0.00256273/step Wall: 23182.3, 0.00256273/step, 0.840005 hours remaining, 210.191406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8820000 639.1633 1784.0405 1717.3242 112.8136 -212696.7164 18649.5984 0.0000 0.0000 34486.2055 -155307.5709 299.0823 -189793.7764 -155210.8482 299.2612 126.8158 160.5093 561359.7708 -0.4882 -0.4266 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8820000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8820000 WRITING COORDINATES TO RESTART FILE AT STEP 8820000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8820000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 23186.2 LDB: ============== END OF LOAD BALANCING =============== 23186.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23186.2 LDB: ============= START OF LOAD BALANCING ============== 23186.5 LDB: Largest compute 5795 load 0.023231 is 19.4% of average load 0.119794 LDB: Average compute 0.001332 is 1.1% of average load 0.119794 LDB: TIME 23186.5 LOAD: AVG 0.119794 MAX 0.164464 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.844 MB LDB: TIME 23186.5 LOAD: AVG 0.119794 MAX 0.164464 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.047 MB LDB: TIME 23186.5 LOAD: AVG 0.119794 MAX 0.164464 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.047 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23186.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23186.5 PRESSURE: 8821000 62.5171 75.4693 96.3071 75.4698 -110.215 -24.4321 96.3066 -24.4323 -100.24 GPRESSURE: 8821000 47.2112 97.9503 181.174 -3.14113 -58.7542 -125.059 106.651 87.8262 -38.2365 PRESSAVG: 8821000 -47.973 -2.68289 55.5081 -2.68289 31.3237 -12.4219 55.5081 -12.4219 14.9058 GPRESSAVG: 8821000 -48.3037 -2.15681 55.7756 -2.77144 31.4175 -12.7003 55.312 -12.7678 15.3406 TIMING: 8821000 CPU: 23184.9, 0.00259846/step Wall: 23184.9, 0.00259846/step, 0.850995 hours remaining, 207.816406 MB of memory in use. ENERGY: 8821000 585.7974 1779.2779 1683.6277 108.7531 -212282.3463 18244.4239 0.0000 0.0000 34618.3913 -155262.0751 300.2286 -189880.4663 -155161.7204 299.6291 -49.3124 -16.5932 560464.0547 -0.5811 -0.5152 PRESSURE: 8822000 -133.39 23.1953 55.6387 23.1948 -286.925 -36.938 55.6386 -36.9381 138.312 GPRESSURE: 8822000 -74.4699 47.698 73.3094 -22.521 -294.449 -99.1211 78.5273 37.9612 188.963 PRESSAVG: 8822000 -30.7638 -18.2178 -2.60108 -18.2179 20.0979 -1.5948 -2.60108 -1.59479 6.14463 GPRESSAVG: 8822000 -30.5536 -18.499 -2.81731 -17.9944 19.7411 -1.41007 -2.51264 -1.4642 6.11634 TIMING: 8822000 CPU: 23187.5, 0.0025825/step Wall: 23187.5, 0.0025825/step, 0.845052 hours remaining, 207.917969 MB of memory in use. ENERGY: 8822000 559.9961 1779.4783 1712.9191 103.2289 -212313.8135 18057.0378 0.0000 0.0000 34534.5195 -155566.6337 299.5013 -190101.1532 -155478.7383 298.8632 -94.0010 -59.9855 560769.1573 -1.5071 -1.5654 PRESSURE: 8823000 -35.6655 -3.66201 76.9664 -3.66081 -99.8465 38.0958 76.9656 38.0963 -30.6382 GPRESSURE: 8823000 -20.9639 50.3762 73.0811 -15.0912 -96.8693 2.38781 95.8527 73.6061 55.584 PRESSAVG: 8823000 -3.05848 -18.8197 4.42377 -18.8197 -10.2213 2.32795 4.42376 2.32788 15.4651 GPRESSAVG: 8823000 -3.23068 -18.8362 4.47825 -19.1184 -10.1349 2.46351 4.27763 2.32727 15.3647 TIMING: 8823000 CPU: 23190, 0.00258546/step Wall: 23190, 0.00258546/step, 0.845303 hours remaining, 207.917969 MB of memory in use. ENERGY: 8823000 623.2810 1821.7189 1718.7877 107.9199 -212206.5972 18164.7124 0.0000 0.0000 34282.9863 -155487.1909 297.3198 -189770.1773 -155392.5761 298.6754 -55.3834 -20.7497 562355.7307 0.7284 0.6664 PRESSURE: 8824000 54.1173 -80.4737 -112.504 -80.4745 114.053 132.755 -112.505 132.755 -143.226 GPRESSURE: 8824000 69.5405 -136.813 -84.6379 -115.2 152.913 86.7755 -97.4036 126.657 -107.229 PRESSAVG: 8824000 7.79427 -6.27442 39.7761 -6.27443 -34.2792 -6.33888 39.7761 -6.33884 15.2493 GPRESSAVG: 8824000 7.60683 -6.24228 39.9922 -5.66811 -34.2381 -6.1785 39.5009 -6.88939 15.2941 TIMING: 8824000 CPU: 23192.6, 0.00258603/step Wall: 23192.6, 0.00258603/step, 0.844771 hours remaining, 207.917969 MB of memory in use. ENERGY: 8824000 620.2143 1791.1539 1700.1030 109.7261 -212473.9329 18372.0718 0.0000 0.0000 34649.6557 -155231.0079 300.4998 -189880.6637 -155134.1501 299.6701 8.3146 38.4084 560837.0065 -3.7452 -3.7790 LDB: ============= START OF LOAD BALANCING ============== 23196.6 LDB: ============== END OF LOAD BALANCING =============== 23196.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23196.6 LDB: ============= START OF LOAD BALANCING ============== 23196.8 LDB: Largest compute 5839 load 0.021588 is 18.0% of average load 0.119671 LDB: Average compute 0.001329 is 1.1% of average load 0.119671 LDB: TIME 23196.8 LOAD: AVG 0.119671 MAX 0.165111 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.453 MB LDB: TIME 23196.8 LOAD: AVG 0.119671 MAX 0.165111 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.473 MB LDB: TIME 23196.8 LOAD: AVG 0.119671 MAX 0.165111 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.473 MB LDB: ============== END OF LOAD BALANCING =============== 23196.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23196.8 PRESSURE: 8825000 -20.0206 -79.011 -41.6587 -79.0108 49.5286 20.5596 -41.6591 20.5578 -41.8377 GPRESSURE: 8825000 46.8916 8.70395 6.57213 -51.6264 16.5682 17.944 -53.672 -12.3165 13.4788 PRESSAVG: 8825000 2.54256 0.457019 4.33273 0.457041 8.52882 13.0703 4.33274 13.0703 9.01022 GPRESSAVG: 8825000 2.93425 0.188608 4.35148 0.257594 8.63591 12.9406 4.9097 13.7006 8.70182 TIMING: 8825000 CPU: 23195.2, 0.00260423/step Wall: 23195.2, 0.00260423/step, 0.849993 hours remaining, 209.062500 MB of memory in use. ENERGY: 8825000 598.3679 1837.1136 1705.9472 100.5928 -212103.6451 18159.7153 0.0000 0.0000 34534.4325 -155167.4758 299.5005 -189701.9083 -155072.7974 299.5364 -4.1099 25.6462 562890.9630 6.6939 6.7573 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8825000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8825000 WRITING COORDINATES TO RESTART FILE AT STEP 8825000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8825000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8826000 -46.1283 52.3497 -52.5092 52.3486 -270.317 -24.2155 -52.5106 -24.2152 -113.204 GPRESSURE: 8826000 -22.4932 47.1982 -65.4722 15.588 -215.253 57.2589 -18.5211 -79.1305 -93.2809 PRESSAVG: 8826000 8.52795 -9.95287 -6.47965 -9.95288 -22.382 -5.63717 -6.47967 -5.63721 14.523 GPRESSAVG: 8826000 8.3368 -9.6377 -6.7952 -10.0313 -22.4765 -5.30933 -7.18609 -5.99796 14.5033 TIMING: 8826000 CPU: 23197.9, 0.00269908/step Wall: 23197.9, 0.00269908/step, 0.880202 hours remaining, 209.062500 MB of memory in use. ENERGY: 8826000 596.4061 1840.9887 1718.0001 103.2300 -212340.6205 18138.6609 0.0000 0.0000 34592.6658 -155350.6689 300.0055 -189943.3347 -155259.6282 299.4777 -143.2162 -110.3423 561653.0171 0.2230 0.1212 PRESSURE: 8827000 -328.587 -58.654 -45.8276 -58.6546 -181.313 116.031 -45.8268 116.032 -104.781 GPRESSURE: 8827000 -277.279 -77.3689 -82.5206 -100.368 -165.596 103.458 -39.0668 104.55 -58.7162 PRESSAVG: 8827000 -15.4968 -3.75342 -15.2907 -3.75343 -15.2494 11.182 -15.2907 11.182 33.7842 GPRESSAVG: 8827000 -15.5273 -4.03228 -15.2964 -3.69107 -15.2866 10.8556 -14.8174 11.2282 33.7676 TIMING: 8827000 CPU: 23200.5, 0.00258419/step Wall: 23200.5, 0.00258419/step, 0.842015 hours remaining, 209.062500 MB of memory in use. ENERGY: 8827000 598.5408 1846.6816 1735.6051 102.7714 -212508.4155 18140.5965 0.0000 0.0000 34419.1046 -155665.1155 298.5003 -190084.2201 -155565.7666 299.1276 -204.8936 -167.1970 562363.9136 1.0127 0.9846 PRESSURE: 8828000 -37.9377 64.6758 157.322 64.6763 -166.344 36.0188 157.324 36.0183 -73.6124 GPRESSURE: 8828000 -28.0755 93.8437 194.129 -16.6108 -109.24 -4.79007 153.418 56.3091 -31.6502 PRESSAVG: 8828000 -15.8205 0.562098 -28.9209 0.562111 14.8501 25.9066 -28.9209 25.9065 6.20385 GPRESSAVG: 8828000 -16.1403 0.921601 -28.9048 0.349343 14.6833 26.6625 -29.0744 25.8271 6.594 TIMING: 8828000 CPU: 23203.1, 0.00257867/step Wall: 23203.1, 0.00257867/step, 0.839502 hours remaining, 209.062500 MB of memory in use. ENERGY: 8828000 595.2711 1809.2095 1715.2141 109.1750 -212297.0377 18145.5701 0.0000 0.0000 34486.4915 -155436.1063 299.0847 -189922.5978 -155349.9862 298.9303 -92.6314 -56.3219 562539.2034 1.7445 1.7123 LDB: ============= START OF LOAD BALANCING ============== 23207 LDB: ============== END OF LOAD BALANCING =============== 23207 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23207 LDB: ============= START OF LOAD BALANCING ============== 23207.3 LDB: Largest compute 5839 load 0.022900 is 19.1% of average load 0.119729 LDB: Average compute 0.001340 is 1.1% of average load 0.119729 LDB: TIME 23207.3 LOAD: AVG 0.119729 MAX 0.164227 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.934 MB LDB: TIME 23207.3 LOAD: AVG 0.119729 MAX 0.164227 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.137 MB LDB: TIME 23207.3 LOAD: AVG 0.119729 MAX 0.164227 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.137 MB LDB: ============== END OF LOAD BALANCING =============== 23207.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23207.3 PRESSURE: 8829000 -126.445 11.2166 -93.4727 11.2176 -66.9674 8.3663 -93.4717 8.36448 33.3086 GPRESSURE: 8829000 -80.1541 -47.2142 -104.681 56.4501 -34.8988 78.7999 -179.749 5.96395 58.4177 PRESSAVG: 8829000 1.74023 -0.172113 -7.83352 -0.172127 -4.01098 -7.88508 -7.83353 -7.88509 6.38071 GPRESSAVG: 8829000 2.09416 0.0532659 -7.95605 -0.337696 -3.92946 -8.47744 -8.00341 -7.44851 6.08677 TIMING: 8829000 CPU: 23205.7, 0.00258915/step Wall: 23205.7, 0.00258915/step, 0.842194 hours remaining, 208.464844 MB of memory in use. ENERGY: 8829000 602.1713 1774.0496 1694.3659 103.1399 -212337.4527 18346.0350 0.0000 0.0000 34357.5205 -155460.1704 297.9662 -189817.6910 -155368.3837 298.8774 -53.3678 -18.8784 563381.1351 1.3700 1.4172 PRESSURE: 8830000 -78.5987 -33.6366 -121.524 -33.636 -28.4592 -34.5696 -121.525 -34.5697 -22.7936 GPRESSURE: 8830000 -34.1198 -137.085 -115.502 -20.5316 0.257186 -89.8402 -51.5307 -62.9413 1.37139 PRESSAVG: 8830000 -17.7604 -7.53727 -37.9507 -7.53724 -25.5131 -4.72938 -37.9507 -4.72939 28.2325 GPRESSAVG: 8830000 -17.784 -7.98296 -38.1663 -7.30194 -25.3692 -4.74057 -37.75 -4.99709 27.9416 TIMING: 8830000 CPU: 23208.3, 0.00257967/step Wall: 23208.3, 0.00257967/step, 0.838394 hours remaining, 208.464844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8830000 641.5259 1759.8488 1706.7165 111.5835 -212692.9871 18450.7766 0.0000 0.0000 34414.8551 -155607.6806 298.4635 -190022.5358 -155508.7248 298.6506 -43.2838 -10.8304 562278.2618 -5.0137 -5.0705 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8830000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8830000 WRITING COORDINATES TO RESTART FILE AT STEP 8830000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8830000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8831000 6.24569 134.266 35.0501 134.267 135.428 -58.5069 35.0498 -58.5066 107.173 GPRESSURE: 8831000 41.9875 96.0745 118.41 204.467 147.284 -65.2924 9.98179 -49.9562 165.767 PRESSAVG: 8831000 2.1076 -20.3787 -29.2648 -20.3787 -24.1045 13.6838 -29.2648 13.6838 12.7186 GPRESSAVG: 8831000 1.94944 -20.6562 -28.7843 -20.4189 -23.9418 13.3737 -29.1435 13.757 12.9952 TIMING: 8831000 CPU: 23210.9, 0.0026049/step Wall: 23210.9, 0.0026049/step, 0.845867 hours remaining, 208.558594 MB of memory in use. ENERGY: 8831000 594.7661 1795.1520 1689.8064 95.7157 -212239.8517 18259.2237 0.0000 0.0000 34317.1728 -155488.0151 297.6163 -189805.1878 -155395.9821 298.3028 82.9489 118.3462 561851.3924 -3.0928 -2.9990 PRESSURE: 8832000 -56.2161 -82.7322 -31.7912 -82.7319 72.5481 -243.633 -31.791 -243.633 -29.686 GPRESSURE: 8832000 -13.4589 -155.595 -49.2786 -140.103 130.037 -174.204 48.1721 -285.7 -47.8916 PRESSAVG: 8832000 2.23483 -9.59045 14.5989 -9.59044 -17.3197 -6.65184 14.599 -6.65186 21.2636 GPRESSAVG: 8832000 2.37618 -9.45878 14.2192 -9.89484 -17.2221 -6.27242 14.5915 -6.87407 21.1114 TIMING: 8832000 CPU: 23213.4, 0.00257754/step Wall: 23213.4, 0.00257754/step, 0.836268 hours remaining, 208.558594 MB of memory in use. ENERGY: 8832000 615.5217 1786.4367 1699.0529 104.9075 -212353.9662 18294.6946 0.0000 0.0000 34296.6018 -155556.7509 297.4379 -189853.3527 -155466.8731 299.2660 -4.4513 22.8956 562803.5640 2.0596 2.0885 LDB: ============= START OF LOAD BALANCING ============== 23217.4 LDB: ============== END OF LOAD BALANCING =============== 23217.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23217.4 LDB: ============= START OF LOAD BALANCING ============== 23217.6 LDB: Largest compute 5796 load 0.024051 is 20.1% of average load 0.119755 LDB: Average compute 0.001332 is 1.1% of average load 0.119755 LDB: TIME 23217.6 LOAD: AVG 0.119755 MAX 0.162948 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.922 MB LDB: TIME 23217.6 LOAD: AVG 0.119755 MAX 0.162948 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208 MB LDB: TIME 23217.6 LOAD: AVG 0.119755 MAX 0.162948 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23217.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23217.6 PRESSURE: 8833000 313.416 -125.042 -82.9892 -125.042 -167.193 -27.0023 -82.988 -27.0011 -381.544 GPRESSURE: 8833000 301.52 -192.154 -106.396 -61.7028 -124.047 -25.9822 -125.505 -8.7659 -311.148 PRESSAVG: 8833000 3.18899 -21.2006 -7.65469 -21.2006 -2.54218 -37.6422 -7.6547 -37.6422 2.84197 GPRESSAVG: 8833000 3.04406 -21.2158 -7.60044 -21.2722 -2.54009 -37.2981 -7.49419 -38.0028 3.14614 TIMING: 8833000 CPU: 23216.1, 0.00260234/step Wall: 23216.1, 0.00260234/step, 0.843592 hours remaining, 209.097656 MB of memory in use. ENERGY: 8833000 613.3844 1807.1731 1713.8238 110.3748 -212222.2315 18142.1807 0.0000 0.0000 34314.3892 -155520.9056 297.5922 -189835.2948 -155429.9795 298.6699 -78.4404 -44.5583 562280.3923 1.1629 1.2167 PRESSURE: 8834000 -13.432 -103.432 -1.69961 -103.431 -190.579 -28.4951 -1.70028 -28.4943 -2.829 GPRESSURE: 8834000 64.5593 -146.817 -12.0453 -82.5358 -191.902 7.52242 -41.156 16.6176 15.0009 PRESSAVG: 8834000 32.0522 1.89394 -24.7431 1.89398 -5.65485 4.80264 -24.743 4.80256 -57.0602 GPRESSAVG: 8834000 32.0476 1.69773 -24.4331 2.13523 -5.83327 4.0066 -25.1986 5.12731 -56.8719 TIMING: 8834000 CPU: 23218.6, 0.00258295/step Wall: 23218.6, 0.00258295/step, 0.83659 hours remaining, 209.164062 MB of memory in use. ENERGY: 8834000 599.3583 1773.3685 1720.7355 112.6012 -212350.3716 18295.4042 0.0000 0.0000 34452.0527 -155396.8511 298.7861 -189848.9038 -155301.0384 298.8515 -68.9467 -37.4474 561449.5507 -10.2210 -10.2192 PRESSURE: 8835000 -291.586 -2.36521 -12.3346 -2.36587 -24.4537 24.7116 -12.336 24.7106 92.8171 GPRESSURE: 8835000 -284.138 -9.04405 -55.1379 -52.6268 80.4393 1.52798 -3.33724 -15.2117 81.5789 PRESSAVG: 8835000 -7.9366 27.4481 20.822 27.4481 45.2489 12.2691 20.8219 12.269 -14.7922 GPRESSAVG: 8835000 -8.03499 27.8622 20.7893 27.2493 45.6317 12.6134 21.0535 12.4027 -15.1731 TIMING: 8835000 CPU: 23221.2, 0.00256769/step Wall: 23221.2, 0.00256769/step, 0.830932 hours remaining, 209.164062 MB of memory in use. ENERGY: 8835000 604.0923 1785.4291 1705.9310 122.2862 -212293.3629 18157.0352 0.0000 0.0000 34833.8071 -155084.7819 302.0968 -189918.5891 -154990.9880 299.4302 -74.4075 -40.7066 561278.3574 7.5067 7.4745 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8835000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8835000 WRITING COORDINATES TO RESTART FILE AT STEP 8835000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8835000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8836000 -172.678 -94.3096 50.7668 -94.3099 -141.184 -153.099 50.7663 -153.099 -47.0821 GPRESSURE: 8836000 -172.097 -109.587 72.0897 -136.629 -92.0722 -62.5237 31.8194 -127.98 -24.0011 PRESSAVG: 8836000 -11.1941 6.72542 11.4387 6.72542 -23.6461 -16.9497 11.4387 -16.9497 22.5554 GPRESSAVG: 8836000 -11.2677 6.44357 11.2774 7.10805 -23.5605 -17.1965 11.8115 -17.0706 22.5992 TIMING: 8836000 CPU: 23223.8, 0.00260232/step Wall: 23223.8, 0.00260232/step, 0.841416 hours remaining, 209.164062 MB of memory in use. ENERGY: 8836000 566.7241 1778.6018 1730.8063 100.6965 -212028.5941 18003.4503 0.0000 0.0000 34550.0871 -155298.2282 299.6363 -189848.3152 -155211.7207 299.5371 -120.3149 -96.0568 561511.5547 -4.0949 -4.0763 LDB: ============= START OF LOAD BALANCING ============== 23227.7 LDB: ============== END OF LOAD BALANCING =============== 23227.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23227.7 LDB: ============= START OF LOAD BALANCING ============== 23228 LDB: Largest compute 5795 load 0.023096 is 19.3% of average load 0.119768 LDB: Average compute 0.001325 is 1.1% of average load 0.119768 LDB: TIME 23228 LOAD: AVG 0.119768 MAX 0.166456 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.844 MB LDB: TIME 23228 LOAD: AVG 0.119768 MAX 0.166456 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.848 MB LDB: TIME 23228 LOAD: AVG 0.119768 MAX 0.166456 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.848 MB LDB: ============== END OF LOAD BALANCING =============== 23228 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23228 PRESSURE: 8837000 212.819 70.6338 -5.83127 70.6335 -112.908 127.373 -5.8304 127.372 -206.526 GPRESSURE: 8837000 232.275 123.781 32.7567 -57.6728 -40.2818 133.799 -68.6657 75.5944 -213.064 PRESSAVG: 8837000 -12.0428 -22.0771 -11.4503 -22.0771 10.9422 2.90864 -11.4503 2.90862 6.33814 GPRESSAVG: 8837000 -12.2135 -21.9225 -11.4044 -22.5087 11.0304 2.97421 -11.36 3.40087 6.4163 TIMING: 8837000 CPU: 23226.4, 0.0025914/step Wall: 23226.4, 0.0025914/step, 0.837166 hours remaining, 207.390625 MB of memory in use. ENERGY: 8837000 618.3538 1783.3049 1728.5972 112.1181 -212886.4173 18421.2725 0.0000 0.0000 34425.2430 -155797.5277 298.5536 -190222.7708 -155706.4776 298.0810 -35.5386 -7.0237 561367.8172 1.7458 1.7444 PRESSURE: 8838000 -324.579 -214.629 -70.8603 -214.63 13.0597 -79.0989 -70.8598 -79.0975 -227.074 GPRESSURE: 8838000 -261.871 -194.629 37.1638 -91.0787 83.948 7.38285 -181.726 -40.6429 -274.496 PRESSAVG: 8838000 6.3477 -20.1106 -4.53942 -20.1106 7.60746 -13.9791 -4.53945 -13.979 -12.3343 GPRESSAVG: 8838000 6.45658 -20.021 -4.0775 -19.874 7.32505 -13.948 -5.23613 -14.6001 -12.5807 TIMING: 8838000 CPU: 23229, 0.00258627/step Wall: 23229, 0.00258627/step, 0.83479 hours remaining, 207.796875 MB of memory in use. ENERGY: 8838000 579.5779 1816.1076 1721.6635 108.1462 -211855.9527 17949.3728 0.0000 0.0000 34364.1668 -155316.9179 298.0239 -189681.0847 -155218.0472 299.0215 -179.5311 -150.8063 563949.9946 0.5403 0.4003 PRESSURE: 8839000 111.936 -176.827 -155.368 -176.827 71.4706 62.9377 -155.368 62.9385 129.343 GPRESSURE: 8839000 141.011 -148.884 -111.847 -94.7751 120.273 95.8419 -161.34 48.3965 158.788 PRESSAVG: 8839000 -0.956908 -38.2855 -29.8536 -38.2855 11.2514 -8.68943 -29.8536 -8.68944 -15.2581 GPRESSAVG: 8839000 -1.01428 -38.3013 -30.4435 -38.2639 11.2556 -8.75357 -29.2425 -8.56345 -15.3137 TIMING: 8839000 CPU: 23231.6, 0.00258107/step Wall: 23231.6, 0.00258107/step, 0.832397 hours remaining, 207.796875 MB of memory in use. ENERGY: 8839000 606.9408 1799.4413 1706.0252 108.0035 -212656.7136 18592.8115 0.0000 0.0000 34435.6223 -155407.8690 298.6436 -189843.4913 -155316.2630 299.2047 104.2499 140.0241 561808.9145 -1.6545 -1.6908 PRESSURE: 8840000 -128.18 -95.3464 17.7967 -95.3462 1.76565 71.3142 17.7967 71.3156 -248.012 GPRESSURE: 8840000 -127.103 -100.667 25.9742 -89.3213 28.1656 108.637 44.3053 -2.51468 -169.855 PRESSAVG: 8840000 -10.7301 -14.6897 -28.1369 -14.6897 -26.4009 13.1609 -28.1369 13.1609 26.8958 GPRESSAVG: 8840000 -10.7601 -15.0952 -27.8946 -15.0603 -26.2637 12.7614 -28.5123 13.5106 26.9362 TIMING: 8840000 CPU: 23234.1, 0.00258483/step Wall: 23234.1, 0.00258483/step, 0.83289 hours remaining, 207.796875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8840000 630.9044 1776.8374 1724.0265 109.4814 -212260.6177 17935.8233 0.0000 0.0000 34393.3910 -155690.1536 298.2773 -190083.5446 -155605.4303 298.8736 -124.8086 -89.5974 561049.4572 -3.4117 -3.3625 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8840000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8840000 WRITING COORDINATES TO RESTART FILE AT STEP 8840000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8840000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 23238.1 LDB: ============== END OF LOAD BALANCING =============== 23238.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23238.1 LDB: ============= START OF LOAD BALANCING ============== 23238.4 LDB: Largest compute 5795 load 0.024053 is 20.1% of average load 0.119717 LDB: Average compute 0.001331 is 1.1% of average load 0.119717 LDB: TIME 23238.4 LOAD: AVG 0.119717 MAX 0.166627 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.07 MB LDB: TIME 23238.4 LOAD: AVG 0.119717 MAX 0.166627 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.07 MB LDB: TIME 23238.4 LOAD: AVG 0.119717 MAX 0.166627 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.07 MB LDB: ============== END OF LOAD BALANCING =============== 23238.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23238.4 PRESSURE: 8841000 -99.7757 32.4325 -52.2623 32.4332 -2.93535 103.505 -52.2626 103.504 -289.706 GPRESSURE: 8841000 -72.5556 -22.0385 13.3669 102.568 24.1506 158.704 -64.7471 170.494 -246.323 PRESSAVG: 8841000 50.7934 16.7181 1.53154 16.7181 -27.3767 5.34949 1.53158 5.34945 -13.6774 GPRESSAVG: 8841000 51.1471 17.0192 2.32956 16.8375 -27.6204 5.58444 1.4605 4.93718 -13.7567 TIMING: 8841000 CPU: 23236.8, 0.00266115/step Wall: 23236.8, 0.00266115/step, 0.856743 hours remaining, 207.648438 MB of memory in use. ENERGY: 8841000 636.9714 1836.7774 1730.5009 116.4817 -212444.9478 18091.6048 0.0000 0.0000 34461.2049 -155571.4067 298.8654 -190032.6116 -155478.1331 299.2696 -130.8057 -98.2427 560016.6551 3.2465 3.2566 PRESSURE: 8842000 -49.6297 231.662 -75.77 231.662 -112.543 -62.4385 -75.77 -62.439 -68.8246 GPRESSURE: 8842000 -42.0377 273.359 -86.6013 224.387 -67.9534 6.421 -42.8994 -94.4949 -32.7406 PRESSAVG: 8842000 19.8102 5.46671 7.82691 5.46674 10.9298 5.68036 7.82692 5.68041 -28.4345 GPRESSAVG: 8842000 19.5984 5.60705 7.22111 5.48189 10.9953 5.89266 8.00159 5.48384 -28.304 TIMING: 8842000 CPU: 23239.4, 0.0025846/step Wall: 23239.4, 0.0025846/step, 0.831378 hours remaining, 207.718750 MB of memory in use. ENERGY: 8842000 610.0285 1803.6336 1723.7767 109.9328 -212684.3976 18231.1658 0.0000 0.0000 34625.2953 -155580.5649 300.2885 -190205.8603 -155487.1092 298.7119 -76.9989 -47.5772 561168.6895 0.7685 0.7632 PRESSURE: 8843000 183.628 -52.3227 43.0116 -52.3231 -180.044 213.269 43.01 213.269 -95.2822 GPRESSURE: 8843000 243.996 -61.2705 40.0123 -12.6669 -143.103 175.4 66.4006 213.846 -87.3597 PRESSAVG: 8843000 24.9839 19.8096 -6.93373 19.8096 -27.7588 38.0337 -6.93374 38.0338 5.63986 GPRESSAVG: 8843000 25.1656 19.6916 -7.26418 19.8373 -27.8611 38.0715 -6.90408 38.441 5.38307 TIMING: 8843000 CPU: 23242, 0.00258459/step Wall: 23242, 0.00258459/step, 0.830658 hours remaining, 207.718750 MB of memory in use. ENERGY: 8843000 597.2441 1799.5502 1714.7306 97.9774 -212276.6500 18156.7563 0.0000 0.0000 34328.8043 -155581.5871 297.7172 -189910.3914 -155484.3592 298.6992 -30.5661 4.5109 560391.3615 0.9550 0.8959 PRESSURE: 8844000 -48.1943 120.339 -50.3078 120.337 -12.2081 124.922 -50.3077 124.922 179.481 GPRESSURE: 8844000 -16.2623 24.1304 21.912 148.644 -24.2098 128.052 -23.1058 103.679 267.703 PRESSAVG: 8844000 -3.44155 8.72017 20.3671 8.72016 -11.5014 28.8495 20.367 28.8495 23.098 GPRESSAVG: 8844000 -3.34196 8.68011 20.4978 8.78527 -11.6632 28.6849 20.7186 28.8179 22.987 TIMING: 8844000 CPU: 23244.6, 0.00259011/step Wall: 23244.6, 0.00259011/step, 0.831713 hours remaining, 207.718750 MB of memory in use. ENERGY: 8844000 606.0228 1786.1615 1742.0891 98.1218 -212440.8686 18278.9771 0.0000 0.0000 34677.3037 -155252.1926 300.7396 -189929.4963 -155151.4933 299.1920 39.6930 75.7435 561170.5151 2.7183 2.6606 LDB: ============= START OF LOAD BALANCING ============== 23248.5 LDB: ============== END OF LOAD BALANCING =============== 23248.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23248.5 LDB: ============= START OF LOAD BALANCING ============== 23248.8 LDB: Largest compute 5795 load 0.023570 is 19.7% of average load 0.119725 LDB: Average compute 0.001329 is 1.1% of average load 0.119725 LDB: TIME 23248.8 LOAD: AVG 0.119725 MAX 0.163757 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.047 MB LDB: TIME 23248.8 LOAD: AVG 0.119725 MAX 0.163757 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.125 MB LDB: TIME 23248.8 LOAD: AVG 0.119725 MAX 0.163757 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.125 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23248.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23248.8 PRESSURE: 8845000 64.7719 -56.3072 -104.714 -56.3066 -68.7148 -86.282 -104.714 -86.2817 176.938 GPRESSURE: 8845000 92.3962 -0.169167 -133.366 -63.7825 -25.5967 -27.5268 -88.1001 -78.9355 202.48 PRESSAVG: 8845000 -31.9981 3.2488 -24.2657 3.2488 4.44736 -16.7578 -24.2657 -16.7577 48.764 GPRESSAVG: 8845000 -32.0989 3.39985 -24.277 2.67741 4.3139 -16.6515 -24.3057 -16.7811 48.8812 TIMING: 8845000 CPU: 23247.2, 0.00260403/step Wall: 23247.2, 0.00260403/step, 0.83546 hours remaining, 209.097656 MB of memory in use. ENERGY: 8845000 600.9077 1737.0018 1731.0310 108.8639 -212233.7645 18281.9157 0.0000 0.0000 34446.8520 -155327.1924 298.7410 -189774.0443 -155229.1696 299.7474 57.6650 89.7597 562125.8287 7.0711 7.0321 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8845000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8845000 WRITING COORDINATES TO RESTART FILE AT STEP 8845000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8845000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8846000 91.5827 41.6692 162.658 41.6687 -181.546 -90.3919 162.657 -90.3931 -7.97637 GPRESSURE: 8846000 80.982 75.5191 174.006 85.3053 -95.2452 -41.4094 130.324 -62.0328 17.6806 PRESSAVG: 8846000 7.46669 -23.6296 10.8101 -23.6296 -4.85532 -11.2804 10.8101 -11.2803 8.1918 GPRESSAVG: 8846000 7.5107 -23.4841 10.4955 -23.3009 -4.8053 -11.5175 10.6304 -11.2637 8.26519 TIMING: 8846000 CPU: 23251.9, 0.00471637/step Wall: 23251.9, 0.00471637/step, 1.51186 hours remaining, 209.300781 MB of memory in use. ENERGY: 8846000 583.5825 1808.3018 1720.2427 91.3475 -212084.2070 18088.2033 0.0000 0.0000 34317.1051 -155475.4242 297.6157 -189792.5293 -155381.2549 299.2269 -32.6466 1.1391 562128.9199 3.6011 3.6569 PRESSURE: 8847000 -66.9646 63.162 -103.701 63.1615 -8.47089 -91.5347 -103.702 -91.5349 -283.232 GPRESSURE: 8847000 -44.5272 87.6389 -55.7891 68.2985 2.39527 -68.5403 -12.1306 -67.995 -198.049 PRESSAVG: 8847000 42.9858 -11.4993 3.2276 -11.4993 -5.53256 -8.12808 3.2276 -8.1281 -14.5621 GPRESSAVG: 8847000 42.9539 -11.8533 3.1023 -11.0211 -5.60349 -8.18718 3.42543 -7.93257 -14.3256 TIMING: 8847000 CPU: 23254.5, 0.00258259/step Wall: 23254.5, 0.00258259/step, 0.827147 hours remaining, 209.300781 MB of memory in use. ENERGY: 8847000 609.9152 1804.2058 1723.5354 107.0332 -212117.3794 17980.7596 0.0000 0.0000 34648.2637 -155243.6664 300.4877 -189891.9301 -155148.3138 299.4689 -119.5559 -80.0603 560278.9318 7.6304 7.6749 PRESSURE: 8848000 21.7265 18.749 94.3131 18.7497 -143.092 60.3961 94.3126 60.3943 -294.022 GPRESSURE: 8848000 99.551 10.1764 94.9284 -30.4476 -127.933 103.757 92.89 49.901 -270.478 PRESSAVG: 8848000 -6.43296 6.20545 -27.8865 6.20545 12.5734 -28.8842 -27.8866 -28.8842 -8.03719 GPRESSAVG: 8848000 -6.38623 6.62763 -28.0285 5.81301 12.6568 -28.7301 -27.9027 -29.2278 -8.06578 TIMING: 8848000 CPU: 23257, 0.00257277/step Wall: 23257, 0.00257277/step, 0.823288 hours remaining, 209.300781 MB of memory in use. ENERGY: 8848000 590.6027 1819.1098 1725.5083 105.4063 -212075.2306 17960.7081 0.0000 0.0000 34815.9589 -155057.9366 301.9421 -189873.8954 -154968.4789 299.6592 -138.4628 -99.6200 561482.5414 -0.6322 -0.5984 LDB: ============= START OF LOAD BALANCING ============== 23261 LDB: ============== END OF LOAD BALANCING =============== 23261 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23261 LDB: ============= START OF LOAD BALANCING ============== 23261.2 LDB: Largest compute 5795 load 0.024452 is 20.4% of average load 0.119699 LDB: Average compute 0.001330 is 1.1% of average load 0.119699 LDB: TIME 23261.2 LOAD: AVG 0.119699 MAX 0.166468 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.867 MB LDB: TIME 23261.2 LOAD: AVG 0.119699 MAX 0.166468 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.07 MB LDB: TIME 23261.2 LOAD: AVG 0.119699 MAX 0.166468 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.07 MB LDB: ============== END OF LOAD BALANCING =============== 23261.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23261.2 PRESSURE: 8849000 -116.885 -19.5491 -125.239 -19.5489 -347.927 -88.5303 -125.24 -88.5296 31.36 GPRESSURE: 8849000 -94.9125 -44.1823 -138.891 -37.9164 -267.508 -128.34 -214.598 -104.793 41.0054 PRESSAVG: 8849000 11.1675 -0.294619 -8.2278 -0.294622 10.9219 0.40568 -8.22779 0.40568 -6.40014 GPRESSAVG: 8849000 11.122 -0.382762 -8.28642 -0.187414 10.8591 0.158576 -8.08214 0.543333 -6.2591 TIMING: 8849000 CPU: 23259.6, 0.0025871/step Wall: 23259.6, 0.0025871/step, 0.827152 hours remaining, 208.703125 MB of memory in use. ENERGY: 8849000 596.1712 1792.4392 1701.7554 104.1446 -211917.3389 17909.7248 0.0000 0.0000 34386.5926 -155426.5110 298.2184 -189813.1036 -155335.6939 300.2061 -144.4840 -107.1383 561108.1983 5.2298 5.2407 PRESSURE: 8850000 -26.0283 -73.7736 7.39746 -73.7734 -115.496 -53.2421 7.39694 -53.2407 -128.416 GPRESSURE: 8850000 -72.0311 -6.53367 -10.0277 -116.475 -46.7743 14.0498 -77.944 -37.4723 -49.2094 PRESSAVG: 8850000 -0.0115167 1.2428 11.6414 1.24279 3.17681 -6.13058 11.6414 -6.13059 -3.16881 GPRESSAVG: 8850000 0.0368821 1.23873 11.7374 0.790834 3.45649 -6.00938 11.1649 -6.42637 -3.18767 TIMING: 8850000 CPU: 23262.2, 0.00257769/step Wall: 23262.2, 0.00257769/step, 0.823429 hours remaining, 208.703125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8850000 600.3900 1797.0456 1710.6654 102.3634 -211893.1346 17912.0326 0.0000 0.0000 34517.5534 -155253.0843 299.3541 -189770.6376 -155154.6355 299.0623 -89.9802 -56.0049 562819.9942 -0.0012 0.1019 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8850000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8850000 WRITING COORDINATES TO RESTART FILE AT STEP 8850000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8850000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8851000 -331.022 74.7763 74.6671 74.7756 -125.956 -57.349 74.6679 -57.3486 -155.367 GPRESSURE: 8851000 -260.425 115.583 23.6019 30.1972 -119.273 -20.3812 54.6357 -113.266 -128.973 PRESSAVG: 8851000 -44.2525 -1.63537 -2.73881 -1.63539 -15.8582 -0.706065 -2.73879 -0.706023 55.8851 GPRESSAVG: 8851000 -44.01 -1.66039 -2.86473 -1.77299 -16.1173 -1.05328 -2.28064 -0.226959 56.0974 TIMING: 8851000 CPU: 23264.8, 0.00259468/step Wall: 23264.8, 0.00259468/step, 0.828135 hours remaining, 208.703125 MB of memory in use. ENERGY: 8851000 629.7307 1840.9610 1711.6367 110.8321 -212186.3585 18003.6080 0.0000 0.0000 34564.6371 -155324.9528 299.7625 -189889.5900 -155235.1749 299.7297 -204.1151 -169.5574 562225.1374 -1.4085 -1.3433 PRESSURE: 8852000 74.8443 26.1202 -115.249 26.1223 -1.59668 -171.35 -115.249 -171.349 -114.458 GPRESSURE: 8852000 41.9137 27.7407 -87.7001 -6.29327 67.946 -99.7533 -93.2193 -159.841 -53.1344 PRESSAVG: 8852000 -20.7555 32.2259 -4.52829 32.2259 29.2156 5.7506 -4.52836 5.75063 0.0878379 GPRESSAVG: 8852000 -20.8109 32.5271 -4.13302 32.6119 29.3693 5.89993 -4.58132 5.46181 0.187049 TIMING: 8852000 CPU: 23267.4, 0.00258509/step Wall: 23267.4, 0.00258509/step, 0.824358 hours remaining, 208.703125 MB of memory in use. ENERGY: 8852000 570.0988 1834.6570 1692.6505 106.6627 -212193.2311 18132.5403 0.0000 0.0000 34489.9951 -155366.6267 299.1151 -189856.6218 -155276.9152 299.5731 -13.7367 18.9085 560752.2188 2.8493 2.9152 LDB: ============= START OF LOAD BALANCING ============== 23271.3 LDB: ============== END OF LOAD BALANCING =============== 23271.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23271.3 LDB: ============= START OF LOAD BALANCING ============== 23271.6 LDB: Largest compute 5796 load 0.023823 is 19.9% of average load 0.119725 LDB: Average compute 0.001329 is 1.1% of average load 0.119725 LDB: TIME 23271.6 LOAD: AVG 0.119725 MAX 0.166337 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.438 MB LDB: TIME 23271.6 LOAD: AVG 0.119725 MAX 0.166337 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.438 MB LDB: TIME 23271.6 LOAD: AVG 0.119725 MAX 0.166337 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.438 MB LDB: ============== END OF LOAD BALANCING =============== 23271.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23271.6 PRESSURE: 8853000 90.3917 -84.5809 -160.119 -84.5799 -193.32 -163.921 -160.119 -163.92 -33.9091 GPRESSURE: 8853000 114.832 -84.0977 -203.717 -66.8323 -165.572 -127.035 -195.563 -69.1816 0.826584 PRESSAVG: 8853000 11.5758 9.99832 -6.89337 9.9983 -12.4126 18.9387 -6.89334 18.9387 7.07931 GPRESSAVG: 8853000 11.7851 9.57876 -6.3126 10.3639 -12.3108 18.7721 -6.86249 19.2447 7.02902 TIMING: 8853000 CPU: 23270, 0.00260054/step Wall: 23270, 0.00260054/step, 0.82856 hours remaining, 207.933594 MB of memory in use. ENERGY: 8853000 597.5694 1800.3657 1722.3206 100.2246 -212398.4694 18339.1999 0.0000 0.0000 34337.3102 -155501.4791 297.7910 -189838.7893 -155406.8251 299.1883 -45.6124 -16.6380 563028.9247 2.0808 2.1678 PRESSURE: 8854000 -325.129 69.5429 29.2431 69.542 -192.09 -71.8022 29.242 -71.8027 -105.43 GPRESSURE: 8854000 -280.799 109.549 40.8005 64.0464 -169.873 -83.2916 47.362 -74.3383 -67.1853 PRESSAVG: 8854000 -16.5656 10.617 -29.3158 10.6169 7.22639 23.7854 -29.3157 23.7854 3.68325 GPRESSAVG: 8854000 -16.7343 11.0701 -29.4531 9.82469 7.28685 23.6249 -29.4612 23.914 3.6433 TIMING: 8854000 CPU: 23272.6, 0.00257199/step Wall: 23272.6, 0.00257199/step, 0.81875 hours remaining, 208.097656 MB of memory in use. ENERGY: 8854000 599.9237 1852.4708 1712.2177 106.0425 -212444.0391 18105.2118 0.0000 0.0000 34449.3356 -155618.8371 298.7625 -190068.1727 -155528.1273 299.1300 -207.5495 -172.6191 562640.9618 -1.8853 -1.9347 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8855000 WRITING COORDINATES TO RESTART FILE AT STEP 8855000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8855000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8855000 -52.0256 -20.6282 -32.1626 -20.627 -133.346 -66.0247 -32.1629 -66.0251 180.735 GPRESSURE: 8855000 -36.4373 16.7942 -58.7879 -99.3281 -134.484 -37.5025 -18.6427 -94.6948 281.249 PRESSAVG: 8855000 16.6597 -29.53 1.04446 -29.53 6.44066 -0.974477 1.04447 -0.974458 -10.9205 GPRESSAVG: 8855000 16.6092 -29.2735 0.466777 -29.4664 6.40197 -0.413939 1.41093 -1.42345 -11.0436 TIMING: 8855000 CPU: 23275.3, 0.00272518/step Wall: 23275.3, 0.00272518/step, 0.866758 hours remaining, 208.222656 MB of memory in use. ENERGY: 8855000 613.8190 1775.1537 1690.8005 98.8871 -212299.9511 18254.9057 0.0000 0.0000 34507.1465 -155359.2385 299.2639 -189866.3850 -155267.5022 298.8443 -1.5455 36.7761 561563.0821 4.0599 3.9892 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8855000 PRESSURE: 8856000 202.942 -18.0724 108.148 -18.0728 3.30351 82.1859 108.148 82.1869 -27.0412 GPRESSURE: 8856000 252.592 19.5967 72.8977 -77.174 -21.1763 41.0976 89.2948 39.3846 57.36 PRESSAVG: 8856000 -15.607 3.0884 1.72046 3.08839 48.3519 -18.3513 1.72049 -18.3513 -54.2291 GPRESSAVG: 8856000 -15.6817 2.70809 1.51765 3.66913 48.2128 -18.5696 1.17019 -17.8294 -54.2311 TIMING: 8856000 CPU: 23277.9, 0.00259476/step Wall: 23277.9, 0.00259476/step, 0.824557 hours remaining, 208.222656 MB of memory in use. ENERGY: 8856000 615.3641 1723.5178 1720.6067 92.2538 -212735.6487 18492.4399 0.0000 0.0000 34604.7304 -155486.7360 300.1102 -190091.4664 -155388.9610 298.9620 59.7347 96.2585 561112.2562 -7.1614 -7.2333 LDB: ============= START OF LOAD BALANCING ============== 23281.8 LDB: ============== END OF LOAD BALANCING =============== 23281.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23281.8 LDB: ============= START OF LOAD BALANCING ============== 23282.1 LDB: Largest compute 5796 load 0.024103 is 20.1% of average load 0.119763 LDB: Average compute 0.001325 is 1.1% of average load 0.119763 LDB: TIME 23282.1 LOAD: AVG 0.119763 MAX 0.16481 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.773 MB LDB: TIME 23282.1 LOAD: AVG 0.119763 MAX 0.16481 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.941 MB LDB: TIME 23282.1 LOAD: AVG 0.119763 MAX 0.16481 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.941 MB LDB: ============== END OF LOAD BALANCING =============== 23282.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23282.1 PRESSURE: 8857000 19.1386 63.4396 -11.544 63.4403 -235.745 72.6963 -11.5445 72.6949 -278.925 GPRESSURE: 8857000 17.4274 9.39767 9.21845 51.915 -150.695 76.535 -15.4543 104.183 -270.374 PRESSAVG: 8857000 15.1239 -32.7008 -32.9144 -32.7008 5.93542 -6.31775 -32.9145 -6.31775 -7.23916 GPRESSAVG: 8857000 15.1892 -32.8528 -32.6182 -32.9214 6.12482 -6.13971 -32.3619 -6.76404 -7.51651 TIMING: 8857000 CPU: 23280.5, 0.00260286/step Wall: 23280.5, 0.00260286/step, 0.826408 hours remaining, 208.328125 MB of memory in use. ENERGY: 8857000 588.5797 1840.9909 1744.6489 113.0639 -212083.3458 18085.7870 0.0000 0.0000 34335.5768 -155374.6986 297.7759 -189710.2754 -155281.2088 298.8874 -165.1771 -134.5472 561725.0707 4.6067 4.5992 PRESSURE: 8858000 133.551 171.079 53.0949 171.08 112.641 -175.282 53.0951 -175.281 -59.0816 GPRESSURE: 8858000 172.969 87.9772 41.5981 244.888 160.188 -193.288 17.3098 -191.697 -57.9768 PRESSAVG: 8858000 -3.90035 16.5282 -14.2486 16.5282 13.4632 -6.82226 -14.2486 -6.82225 -13.7234 GPRESSAVG: 8858000 -3.93084 16.9268 -14.0612 15.9501 13.2913 -6.84094 -14.8147 -6.85035 -13.5015 TIMING: 8858000 CPU: 23283.1, 0.00258861/step Wall: 23283.1, 0.00258861/step, 0.821165 hours remaining, 208.550781 MB of memory in use. ENERGY: 8858000 595.4747 1777.5876 1707.1567 104.9130 -212631.1582 18598.0831 0.0000 0.0000 34495.3556 -155352.5874 299.1616 -189847.9430 -155255.4128 298.7674 62.3701 91.7267 562377.7460 -1.3869 -1.3803 PRESSURE: 8859000 -23.7557 -130.216 -10.6909 -130.216 106.159 -146.383 -10.6915 -146.383 -16.1952 GPRESSURE: 8859000 13.0337 -223.781 20.8652 -160.941 144.562 -89.9809 -76.6666 -158.163 5.0409 PRESSAVG: 8859000 9.26502 20.4449 2.7381 20.445 -5.88893 -17.2824 2.73808 -17.2824 7.26212 GPRESSAVG: 8859000 9.44826 20.0696 2.62268 20.5168 -5.81975 -17.3088 2.91819 -16.8761 7.13758 TIMING: 8859000 CPU: 23285.7, 0.00259192/step Wall: 23285.7, 0.00259192/step, 0.821494 hours remaining, 208.550781 MB of memory in use. ENERGY: 8859000 620.1860 1855.7012 1708.0994 105.9733 -212888.9081 18582.7592 0.0000 0.0000 34445.2522 -155570.9368 298.7271 -190016.1890 -155478.9378 298.7100 22.0694 54.2121 563339.4519 3.5461 3.5887 PRESSURE: 8860000 -167.876 22.5978 63.7364 22.5968 -179.224 -3.31877 63.7365 -3.31974 -2.4889 GPRESSURE: 8860000 -125.402 -57.0498 5.80078 36.3658 -132.993 10.9792 77.3231 -132.267 7.40429 PRESSAVG: 8860000 -55.4657 -0.601231 -30.1556 -0.601219 -21.3742 13.4166 -30.1556 13.4166 76.4458 GPRESSAVG: 8860000 -55.4875 -0.24001 -29.9377 -0.379727 -21.4913 13.6798 -29.99 12.7255 76.3802 TIMING: 8860000 CPU: 23288.3, 0.00260004/step Wall: 23288.3, 0.00260004/step, 0.823345 hours remaining, 208.796875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8860000 592.7367 1822.9416 1720.9281 99.5143 -212604.0206 18189.8466 0.0000 0.0000 34425.3234 -155752.7299 298.5543 -190178.0533 -155660.9107 297.7310 -116.5296 -83.6636 563250.4642 -0.1314 -0.1995 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8860000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8860000 WRITING COORDINATES TO RESTART FILE AT STEP 8860000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8860000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 23292.3 LDB: ============== END OF LOAD BALANCING =============== 23292.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23292.3 LDB: ============= START OF LOAD BALANCING ============== 23292.5 LDB: Largest compute 5795 load 0.023201 is 19.4% of average load 0.119784 LDB: Average compute 0.001332 is 1.1% of average load 0.119784 LDB: TIME 23292.5 LOAD: AVG 0.119784 MAX 0.166347 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.082 MB LDB: TIME 23292.5 LOAD: AVG 0.119784 MAX 0.166347 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.227 MB LDB: TIME 23292.5 LOAD: AVG 0.119784 MAX 0.166347 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.227 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23292.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23292.5 PRESSURE: 8861000 155.445 145.087 6.12072 145.087 -166.783 15.5084 6.11972 15.5094 44.3324 GPRESSURE: 8861000 129.964 136.074 -50.1674 72.9137 -87.3202 -30.4902 24.0443 53.8169 88.0925 PRESSAVG: 8861000 5.86422 34.9676 25.5736 34.9676 -19.4674 24.2498 25.5736 24.2497 6.16564 GPRESSAVG: 8861000 5.83685 34.566 25.8935 35.3688 -19.4298 24.0666 25.4184 24.5734 6.25136 TIMING: 8861000 CPU: 23290.9, 0.00265535/step Wall: 23290.9, 0.00265535/step, 0.840122 hours remaining, 207.355469 MB of memory in use. ENERGY: 8861000 591.8525 1762.8226 1726.9533 100.0476 -212885.3229 18467.3373 0.0000 0.0000 34477.4649 -155758.8448 299.0065 -190236.3096 -155664.0985 298.0392 10.9981 43.5787 562312.0819 -2.4792 -2.4472 PRESSURE: 8862000 -224.563 -177.352 -10.1999 -177.353 63.8226 -22.5908 -10.1991 -22.5929 58.7771 GPRESSURE: 8862000 -191.511 -183.373 -24.0952 -210.445 104.212 -2.20055 45.4487 -55.9752 94.2054 PRESSAVG: 8862000 29.9856 28.904 -3.10077 28.904 -16.9179 -24.2895 -3.1008 -24.2895 -1.27173 GPRESSAVG: 8862000 29.8998 29.2099 -3.33184 28.7369 -16.796 -24.5878 -3.37125 -24.2757 -1.54736 TIMING: 8862000 CPU: 23293.5, 0.00258102/step Wall: 23293.5, 0.00258102/step, 0.815888 hours remaining, 207.683594 MB of memory in use. ENERGY: 8862000 616.6809 1772.5512 1724.6702 102.8856 -212206.9909 18205.0168 0.0000 0.0000 34417.7145 -155367.4717 298.4883 -189785.1863 -155277.3360 298.5870 -33.9879 2.3022 562254.4934 3.9320 3.8521 PRESSURE: 8863000 9.35584 61.1911 -144.821 61.1903 -65.9092 -134.243 -144.82 -134.244 -135.167 GPRESSURE: 8863000 2.2553 104.294 -199.836 101.664 -74.1959 -204.535 -121.045 -38.4278 -24.1895 PRESSAVG: 8863000 24.6056 -14.6966 -25.8285 -14.6966 13.9256 -20.4076 -25.8285 -20.4076 -40.078 GPRESSAVG: 8863000 24.962 -15.5196 -25.9014 -14.4079 13.4441 -20.1978 -25.3902 -19.952 -40.066 TIMING: 8863000 CPU: 23296.1, 0.00259146/step Wall: 23296.1, 0.00259146/step, 0.818469 hours remaining, 207.683594 MB of memory in use. ENERGY: 8863000 630.9703 1804.1587 1720.5110 105.2709 -212016.2113 18012.3191 0.0000 0.0000 34533.5777 -155209.4037 299.4931 -189742.9814 -155119.1675 299.0319 -63.9069 -32.0434 563205.7319 -0.5156 -0.5533 PRESSURE: 8864000 -76.4763 -160.907 -10.3937 -160.906 -128.975 -38.0148 -10.393 -38.0144 -26.6118 GPRESSURE: 8864000 -105.124 -184.155 -74.4623 -91.1829 -86.4643 -67.5426 58.6727 -36.0057 61.2774 PRESSAVG: 8864000 -7.88393 -1.06972 -11.4721 -1.06972 -27.8892 10.2874 -11.472 10.2875 39.3333 GPRESSAVG: 8864000 -7.53131 -0.132402 -11.417 -1.14215 -28.0179 10.1439 -11.1892 9.71276 39.0641 TIMING: 8864000 CPU: 23298.7, 0.00258579/step Wall: 23298.7, 0.00258579/step, 0.815959 hours remaining, 207.683594 MB of memory in use. ENERGY: 8864000 605.5833 1836.1328 1698.8264 95.7842 -211926.9034 17985.5931 0.0000 0.0000 34730.6594 -154974.3242 301.2023 -189704.9836 -154875.9931 299.8916 -77.3545 -43.4369 561687.2490 1.1867 1.1716 LDB: ============= START OF LOAD BALANCING ============== 23302.6 LDB: ============== END OF LOAD BALANCING =============== 23302.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23302.6 LDB: ============= START OF LOAD BALANCING ============== 23302.9 LDB: Largest compute 5795 load 0.023839 is 19.9% of average load 0.119653 LDB: Average compute 0.001331 is 1.1% of average load 0.119653 LDB: TIME 23302.9 LOAD: AVG 0.119653 MAX 0.163524 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.863 MB LDB: TIME 23302.9 LOAD: AVG 0.119653 MAX 0.163524 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.934 MB LDB: TIME 23302.9 LOAD: AVG 0.119653 MAX 0.163524 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.934 MB LDB: ============== END OF LOAD BALANCING =============== 23302.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23302.9 PRESSURE: 8865000 54.6306 -250.658 44.7235 -250.656 77.3679 -4.87863 44.7231 -4.87837 -194.703 GPRESSURE: 8865000 71.8068 -148.452 -10.3928 -319.382 140.51 13.2143 80.9985 -58.2575 -182.113 PRESSAVG: 8865000 -23.8143 -26.8694 3.70757 -26.8695 -31.9713 -22.843 3.70759 -22.8429 62.8795 GPRESSAVG: 8865000 -24.2202 -26.7292 3.89428 -27.3489 -31.8202 -22.8072 3.14339 -23.0332 63.0015 TIMING: 8865000 CPU: 23301.3, 0.00259348/step Wall: 23301.3, 0.00259348/step, 0.817666 hours remaining, 209.671875 MB of memory in use. ENERGY: 8865000 636.0595 1812.2591 1713.3241 106.5582 -211931.2903 18062.1756 0.0000 0.0000 34415.8808 -155185.0331 298.4724 -189600.9139 -155097.7310 299.8374 -20.9014 10.0677 560244.7403 2.3647 2.3204 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8865000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8865000 WRITING COORDINATES TO RESTART FILE AT STEP 8865000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8865000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8866000 10.2455 29.057 -96.1094 29.0572 189.158 -96.743 -96.1106 -96.744 -141.163 GPRESSURE: 8866000 -34.771 50.3123 -108.48 -29.4163 259.458 -157.536 -100.204 -102.96 -74.7778 PRESSAVG: 8866000 15.1808 -31.8554 2.51328 -31.8555 15.3687 -14.9626 2.51325 -14.9626 -11.8067 GPRESSAVG: 8866000 15.2572 -31.8427 2.29831 -31.5797 15.4127 -15.0436 2.70571 -14.9709 -11.8546 TIMING: 8866000 CPU: 23303.9, 0.00259804/step Wall: 23303.9, 0.00259804/step, 0.818381 hours remaining, 210.000000 MB of memory in use. ENERGY: 8866000 591.2186 1787.8008 1707.3023 102.0337 -212186.3306 18262.3714 0.0000 0.0000 34487.8222 -155247.7815 299.0963 -189735.6038 -155153.5022 299.6184 19.4136 49.9696 562130.0316 6.2476 6.2717 PRESSURE: 8867000 -126.795 141.711 5.0639 141.711 -202.148 133.148 5.06425 133.149 37.0705 GPRESSURE: 8867000 -53.7747 199.098 6.51013 168.408 -160.747 165.831 4.46034 141.567 34.5157 PRESSAVG: 8867000 1.01816 14.0899 2.3347 14.0899 2.62426 20.9986 2.33472 20.9986 11.537 GPRESSAVG: 8867000 1.09798 14.0195 2.34148 13.616 2.78713 20.8563 2.49028 21.0946 11.3887 TIMING: 8867000 CPU: 23306.5, 0.00259858/step Wall: 23306.5, 0.00259858/step, 0.817831 hours remaining, 210.000000 MB of memory in use. ENERGY: 8867000 621.4285 1766.3808 1701.2174 92.4154 -211928.0687 18124.5354 0.0000 0.0000 34529.3212 -155092.7699 299.4562 -189622.0911 -155002.5125 300.1144 -97.2907 -60.0020 562356.6720 5.0598 5.0913 PRESSURE: 8868000 -189.167 -10.6558 210.7 -10.6539 -183.129 -42.5859 210.7 -42.5854 -236.72 GPRESSURE: 8868000 -195.311 -140.761 263.653 25.8258 -149.92 -18.4568 175.103 -70.7521 -164.895 PRESSAVG: 8868000 12.0158 -15.0032 -7.78295 -15.0031 -28.768 -4.06934 -7.78298 -4.06932 13.768 GPRESSAVG: 8868000 11.947 -15.2464 -7.85886 -14.5697 -28.9656 -4.0383 -7.95186 -3.93675 13.9939 TIMING: 8868000 CPU: 23309, 0.00257925/step Wall: 23309, 0.00257925/step, 0.811031 hours remaining, 210.000000 MB of memory in use. ENERGY: 8868000 614.6723 1801.9008 1730.5138 103.4901 -212023.0502 18005.2323 0.0000 0.0000 34445.2884 -155321.9525 298.7274 -189767.2409 -155228.8691 299.1358 -203.0054 -170.0420 562091.9160 -0.9947 -1.0083 LDB: ============= START OF LOAD BALANCING ============== 23313 LDB: ============== END OF LOAD BALANCING =============== 23313 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23313 LDB: ============= START OF LOAD BALANCING ============== 23313.2 LDB: Largest compute 5795 load 0.024005 is 20.0% of average load 0.119777 LDB: Average compute 0.001333 is 1.1% of average load 0.119777 LDB: TIME 23313.2 LOAD: AVG 0.119777 MAX 0.166231 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.098 MB LDB: TIME 23313.2 LOAD: AVG 0.119777 MAX 0.166231 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.305 MB LDB: TIME 23313.2 LOAD: AVG 0.119777 MAX 0.166231 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.305 MB LDB: ============== END OF LOAD BALANCING =============== 23313.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23313.2 PRESSURE: 8869000 296.956 -36.5964 53.4799 -36.5967 265.127 118.01 53.4807 118.011 118.075 GPRESSURE: 8869000 241.55 -25.5178 56.1035 20.0286 366.729 -21.9426 14.7214 191.609 166.651 PRESSAVG: 8869000 -16.3824 8.09322 5.88541 8.09322 4.18712 -14.9186 5.8854 -14.9186 14.5239 GPRESSAVG: 8869000 -16.2141 7.9086 6.02438 8.15929 4.27848 -14.8197 5.57866 -14.7597 14.4669 TIMING: 8869000 CPU: 23311.6, 0.00259966/step Wall: 23311.6, 0.00259966/step, 0.816725 hours remaining, 208.363281 MB of memory in use. ENERGY: 8869000 587.1485 1828.2449 1688.8369 105.2202 -212728.8518 18715.0031 0.0000 0.0000 34543.4097 -155260.9885 299.5784 -189804.3982 -155168.0456 299.4334 226.7194 258.3098 561405.9170 0.7762 0.8438 PRESSURE: 8870000 -208.388 -59.0772 -39.1567 -59.0761 -9.84167 -39.8115 -39.1559 -39.8123 174.674 GPRESSURE: 8870000 -179.848 -82.7999 27.5302 -139.567 1.15396 -129.372 -34.1768 -38.6306 230.743 PRESSAVG: 8870000 4.11683 -14.9494 14.6755 -14.9493 -20.7605 -17.8486 14.6755 -17.8487 10.8716 GPRESSAVG: 8870000 3.93195 -14.6413 14.0566 -15.3143 -20.5947 -18.072 15.2038 -17.3995 11.0403 TIMING: 8870000 CPU: 23314.2, 0.00258984/step Wall: 23314.2, 0.00258984/step, 0.812921 hours remaining, 208.769531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8870000 593.8509 1835.4935 1726.2690 95.3048 -212347.4807 18184.2217 0.0000 0.0000 34578.0400 -155334.3008 299.8787 -189912.3408 -155239.7671 299.3329 -14.5183 17.3498 561084.5653 -1.9240 -1.8742 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8870000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8870000 WRITING COORDINATES TO RESTART FILE AT STEP 8870000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8870000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8871000 -162.396 86.2016 7.09842 86.2019 -22.3422 120.735 7.09911 120.737 -73.498 GPRESSURE: 8871000 -120.501 27.2906 35.8576 36.8803 -8.52279 139.735 44.9075 125.623 -27.5752 PRESSAVG: 8871000 1.63141 10.9325 -0.281177 10.9325 -6.76953 13.4489 -0.281162 13.449 13.0051 GPRESSAVG: 8871000 1.60293 10.4857 -0.0286796 11.0783 -6.64175 13.5787 -0.564841 13.5335 12.9222 TIMING: 8871000 CPU: 23317, 0.00278723/step Wall: 23317, 0.00278723/step, 0.874108 hours remaining, 208.769531 MB of memory in use. ENERGY: 8871000 601.8263 1767.1602 1725.8901 112.6223 -212043.4896 18098.3321 0.0000 0.0000 34436.6294 -155301.0292 298.6523 -189737.6586 -155208.4931 299.4245 -86.0788 -52.1998 561203.9761 2.6223 2.6278 PRESSURE: 8872000 -195.122 -133.263 92.5167 -133.264 -84.8277 33.8759 92.5167 33.8746 -100.769 GPRESSURE: 8872000 -126.715 -117.137 48.8656 -128.935 -62.7976 -26.9235 167.758 18.3246 -101.843 PRESSAVG: 8872000 -66.6592 6.31489 8.91776 6.31491 -1.69219 9.27813 8.91775 9.27808 67.1364 GPRESSAVG: 8872000 -66.817 6.4877 8.76749 6.50211 -1.51395 9.68957 8.82226 8.83756 67.2552 TIMING: 8872000 CPU: 23319.6, 0.00259608/step Wall: 23319.6, 0.00259608/step, 0.813439 hours remaining, 208.769531 MB of memory in use. ENERGY: 8872000 621.0577 1777.2885 1736.5379 114.2519 -212239.7681 18285.5246 0.0000 0.0000 34283.7902 -155421.3174 297.3268 -189705.1075 -155335.9267 299.0660 -126.9061 -97.1185 563202.8625 -0.4050 -0.3586 LDB: ============= START OF LOAD BALANCING ============== 23323.5 LDB: ============== END OF LOAD BALANCING =============== 23323.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23323.6 LDB: ============= START OF LOAD BALANCING ============== 23323.8 LDB: Largest compute 5795 load 0.025197 is 21.1% of average load 0.119690 LDB: Average compute 0.001333 is 1.1% of average load 0.119690 LDB: TIME 23323.8 LOAD: AVG 0.11969 MAX 0.165698 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.586 MB LDB: TIME 23323.8 LOAD: AVG 0.11969 MAX 0.165698 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.625 MB LDB: TIME 23323.8 LOAD: AVG 0.11969 MAX 0.165698 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.625 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23323.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23323.8 PRESSURE: 8873000 -71.1178 183.477 34.338 183.477 -94.4059 133.931 34.3377 133.93 -220.468 GPRESSURE: 8873000 -30.7353 155.406 62.3688 106.533 -80.0527 160.422 27.2162 128.154 -181.135 PRESSAVG: 8873000 -8.40351 39.7715 2.64169 39.7715 -15.1413 23.1692 2.64171 23.1692 19.64 GPRESSAVG: 8873000 -8.00597 39.8813 2.84144 39.7146 -15.1607 22.7539 2.68542 23.5039 19.4993 TIMING: 8873000 CPU: 23322.2, 0.00259964/step Wall: 23322.2, 0.00259964/step, 0.813832 hours remaining, 208.585938 MB of memory in use. ENERGY: 8873000 593.2961 1798.7593 1722.5578 114.3986 -212136.8211 18195.6435 0.0000 0.0000 34477.5945 -155234.5714 299.0076 -189712.1659 -155128.1243 299.6347 -128.6640 -97.3077 564007.7309 -1.3016 -1.2225 PRESSURE: 8874000 -235.3 107.754 39.1118 107.752 -157.67 2.27726 39.1122 2.27667 -455.746 GPRESSURE: 8874000 -200.764 121.533 5.0638 91.9771 -169.376 8.85234 4.8806 35.5266 -378.467 PRESSAVG: 8874000 7.62843 7.10736 -17.9501 7.10737 -28.0696 -6.92807 -17.9501 -6.92811 -1.32379 GPRESSAVG: 8874000 7.61739 7.14127 -18.1334 7.19817 -28.0695 -6.56717 -17.8287 -7.73231 -1.34773 TIMING: 8874000 CPU: 23324.8, 0.00258789/step Wall: 23324.8, 0.00258789/step, 0.809435 hours remaining, 208.656250 MB of memory in use. ENERGY: 8874000 619.3668 1843.6979 1725.7725 105.8810 -211668.9581 17747.8504 0.0000 0.0000 34444.7196 -155181.6697 298.7225 -189626.3893 -155096.9993 299.8502 -282.9053 -249.5358 562306.4223 -7.2550 -7.2666 PRESSURE: 8875000 -89.31 206.99 -5.78255 206.992 44.5537 40.6364 -5.78279 40.6369 68.8836 GPRESSURE: 8875000 -60.8959 225.956 -49.7523 188.379 94.153 -3.96999 -49.0891 33.6989 84.3733 PRESSAVG: 8875000 -10.4622 10.0886 -7.34687 10.0886 19.997 5.93414 -7.34689 5.9341 -4.70167 GPRESSAVG: 8875000 -10.773 10.0597 -7.11301 10.2088 20.1531 6.00404 -7.66131 5.80765 -4.8879 TIMING: 8875000 CPU: 23327.4, 0.00259952/step Wall: 23327.4, 0.00259952/step, 0.81235 hours remaining, 208.656250 MB of memory in use. ENERGY: 8875000 621.0523 1790.6130 1704.3296 99.5498 -212725.7787 18346.1873 0.0000 0.0000 34616.0255 -155548.0213 300.2081 -190164.0468 -155456.5432 299.1857 8.0424 39.2101 560631.9231 1.6111 1.4974 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8875000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8875000 WRITING COORDINATES TO RESTART FILE AT STEP 8875000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8875000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8876000 -10.4448 -81.0094 180.664 -81.0104 370.798 148.12 180.663 148.119 163.139 GPRESSURE: 8876000 13.8974 -85.0736 65.4191 -85.7971 417.494 152.146 182.44 124.922 192.403 PRESSAVG: 8876000 -34.9506 -3.26943 42.7922 -3.26944 6.29016 2.1989 42.7922 2.19887 28.3981 GPRESSAVG: 8876000 -34.6318 -3.55631 42.5369 -3.30151 6.24024 1.81144 42.7878 2.62131 28.4258 TIMING: 8876000 CPU: 23330.1, 0.00267592/step Wall: 23330.1, 0.00267592/step, 0.835482 hours remaining, 208.656250 MB of memory in use. ENERGY: 8876000 593.0254 1783.5070 1724.8049 107.3132 -212770.9060 18621.6838 0.0000 0.0000 34627.1247 -155313.4469 300.3044 -189940.5716 -155229.9417 299.1558 174.4975 207.9312 561404.3746 -0.0874 0.0114 LDB: ============= START OF LOAD BALANCING ============== 23334 LDB: ============== END OF LOAD BALANCING =============== 23334 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23334 LDB: ============= START OF LOAD BALANCING ============== 23334.3 LDB: Largest compute 5795 load 0.023702 is 19.8% of average load 0.119810 LDB: Average compute 0.001330 is 1.1% of average load 0.119810 LDB: TIME 23334.3 LOAD: AVG 0.11981 MAX 0.165357 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.496 MB LDB: TIME 23334.3 LOAD: AVG 0.11981 MAX 0.165357 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.703 MB LDB: TIME 23334.3 LOAD: AVG 0.11981 MAX 0.165357 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.703 MB LDB: ============== END OF LOAD BALANCING =============== 23334.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23334.3 PRESSURE: 8877000 -84.4052 -18.3789 -121.186 -18.379 -118.113 -158.576 -121.185 -158.576 153.749 GPRESSURE: 8877000 -28.339 -24.9376 -183.766 -56.1651 -92.0516 -107.03 -57.7798 -58.6367 192.629 PRESSAVG: 8877000 -2.69832 -32.0551 -13.4108 -32.0551 -16.2894 34.5181 -13.4108 34.5181 15.211 GPRESSAVG: 8877000 -2.41047 -31.9423 -13.1299 -31.8707 -16.2646 34.6198 -13.3765 34.53 15.1505 TIMING: 8877000 CPU: 23332.7, 0.002614/step Wall: 23332.7, 0.002614/step, 0.815423 hours remaining, 208.000000 MB of memory in use. ENERGY: 8877000 583.8552 1830.6881 1716.1865 92.1192 -212107.5179 18153.4479 0.0000 0.0000 34327.2293 -155403.9917 297.7035 -189731.2210 -155309.0830 299.2950 -16.2564 24.0794 563230.1412 -1.2589 -1.1749 PRESSURE: 8878000 -119.547 -20.3089 -55.2732 -20.3085 -195.878 -200.788 -55.2735 -200.788 -70.9942 GPRESSURE: 8878000 -116.68 48.4354 -53.4053 -25.6575 -102.787 -139.318 -112.74 -239.951 -75.5801 PRESSAVG: 8878000 0.239933 -34.6378 18.3693 -34.6377 7.46958 -28.5901 18.3693 -28.5901 -6.21448 GPRESSAVG: 8878000 0.000867602 -34.3104 17.9782 -34.7266 7.20287 -28.6295 18.833 -28.8024 -6.10186 TIMING: 8878000 CPU: 23335.3, 0.00259031/step Wall: 23335.3, 0.00259031/step, 0.807315 hours remaining, 208.000000 MB of memory in use. ENERGY: 8878000 605.7299 1789.5112 1733.4643 105.2833 -212309.6724 18108.7200 0.0000 0.0000 34354.3614 -155612.6023 297.9388 -189966.9637 -155513.8055 299.3723 -128.8062 -98.3489 561379.7504 0.4983 0.3673 PRESSURE: 8879000 154.342 -29.6946 -82.3375 -29.6946 390.105 48.1014 -82.3371 48.1033 163.099 GPRESSURE: 8879000 259.635 16.7368 -74.0403 -116.825 364.578 -5.71433 -124.795 109.485 182.016 PRESSAVG: 8879000 -16.1842 -21.4842 6.67057 -21.4842 11.0606 -6.96106 6.67055 -6.96104 12.9556 GPRESSAVG: 8879000 -16.3183 -22.1554 6.64588 -21.333 10.9307 -6.41068 6.98895 -6.93835 12.9293 TIMING: 8879000 CPU: 23337.9, 0.00257211/step Wall: 23337.9, 0.00257211/step, 0.800926 hours remaining, 208.019531 MB of memory in use. ENERGY: 8879000 578.6732 1812.6804 1733.3698 103.7369 -213150.9953 18748.4669 0.0000 0.0000 34794.9225 -155379.1457 301.7596 -190174.0682 -155283.0558 299.3758 235.8489 268.7428 560477.6014 2.6107 2.5139 PRESSURE: 8880000 -205.674 79.5451 106.959 79.5455 126.153 102.561 106.96 102.562 -100.66 GPRESSURE: 8880000 -155.587 65.9143 89.6027 123.418 158.718 85.2841 123.552 96.1799 -72.9971 PRESSAVG: 8880000 22.8872 5.14936 11.7992 5.14935 -7.85196 -16.9704 11.7993 -16.9703 -37.2611 GPRESSAVG: 8880000 22.9229 5.21926 12.1666 5.29664 -7.76148 -17.7027 11.3383 -16.5934 -37.3409 TIMING: 8880000 CPU: 23340.4, 0.00258105/step Wall: 23340.4, 0.00258105/step, 0.802992 hours remaining, 208.160156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8880000 645.0915 1782.0502 1712.4512 116.4754 -212224.1800 18156.6312 0.0000 0.0000 34688.9779 -155122.5026 300.8408 -189811.4805 -155026.3148 299.6033 -60.0604 -23.2886 561587.0229 -7.4086 -7.3932 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8880000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8880000 WRITING COORDINATES TO RESTART FILE AT STEP 8880000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8880000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 23344.4 LDB: ============== END OF LOAD BALANCING =============== 23344.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23344.4 LDB: ============= START OF LOAD BALANCING ============== 23344.6 LDB: Largest compute 5795 load 0.022514 is 18.8% of average load 0.119696 LDB: Average compute 0.001333 is 1.1% of average load 0.119696 LDB: TIME 23344.6 LOAD: AVG 0.119696 MAX 0.16763 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.328 MB LDB: TIME 23344.6 LOAD: AVG 0.119696 MAX 0.16763 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.328 MB LDB: TIME 23344.6 LOAD: AVG 0.119696 MAX 0.16763 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.328 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23344.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23344.7 PRESSURE: 8881000 -31.8643 107.488 102.412 107.489 -63.9098 46.4423 102.413 46.4431 -153.801 GPRESSURE: 8881000 5.69175 155.148 91.2267 44.7382 -42.7024 27.3401 82.0436 85.6802 -117.227 PRESSAVG: 8881000 -14.8451 -9.17375 3.99549 -9.17372 21.3064 -2.22237 3.99551 -2.22234 10.2299 GPRESSAVG: 8881000 -14.893 -9.10573 4.08145 -9.56666 21.1186 -1.94815 4.08032 -2.55689 10.2243 TIMING: 8881000 CPU: 23343.1, 0.00261774/step Wall: 23343.1, 0.00261774/step, 0.813682 hours remaining, 207.226562 MB of memory in use. ENERGY: 8881000 616.4549 1798.1211 1736.4909 104.7814 -212095.1181 18129.6218 0.0000 0.0000 34507.4019 -155202.2460 299.2661 -189709.6479 -155117.0669 299.8254 -83.1918 -51.4125 563429.8028 5.5637 5.4833 PRESSURE: 8882000 -14.0972 -25.9498 -71.9701 -25.9495 100.789 25.0344 -71.97 25.0336 41.6729 GPRESSURE: 8882000 -48.1029 64.0344 -58.2691 -73.2952 184.401 -29.3052 -69.0192 13.4504 88.417 PRESSAVG: 8882000 14.3702 15.0435 -8.06949 15.0435 17.0086 11.0086 -8.06948 11.0086 -24.8367 GPRESSAVG: 8882000 14.3524 15.0325 -7.79098 15.4132 17.0705 11.1341 -8.17954 10.993 -24.8019 TIMING: 8882000 CPU: 23345.6, 0.00257789/step Wall: 23345.6, 0.00257789/step, 0.800578 hours remaining, 207.226562 MB of memory in use. ENERGY: 8882000 603.2405 1821.4762 1705.3290 114.1561 -212203.0121 18468.1138 0.0000 0.0000 34344.0223 -155146.6742 297.8492 -189490.6965 -155057.1396 299.5167 42.7882 74.9049 563428.1709 2.1807 2.2070 PRESSURE: 8883000 125.209 -85.8318 108.16 -85.832 45.1575 125.299 108.16 125.298 -94.4966 GPRESSURE: 8883000 161.611 29.7095 167.778 -93.5853 50.6548 149.917 49.6877 113.013 -25.8819 PRESSAVG: 8883000 17.2699 8.85808 -12.4606 8.85811 -38.0742 -4.18224 -12.4606 -4.18225 36.9949 GPRESSAVG: 8883000 17.3512 9.01428 -12.396 8.90186 -38.1237 -4.36463 -12.5236 -3.68913 36.9935 TIMING: 8883000 CPU: 23348.2, 0.00256589/step Wall: 23348.2, 0.00256589/step, 0.796138 hours remaining, 207.226562 MB of memory in use. ENERGY: 8883000 605.4712 1753.9324 1726.2159 96.7901 -212286.6111 18268.1298 0.0000 0.0000 34618.0695 -155218.0022 300.2259 -189836.0717 -155127.5836 299.3677 25.2898 62.1280 561375.5270 5.3969 5.4070 PRESSURE: 8884000 206.662 115.297 -24.7023 115.296 82.4351 84.7915 -24.7016 84.7927 109.19 GPRESSURE: 8884000 219.154 85.3491 -68.6839 69.1415 194.357 73.6852 -8.0035 -5.43411 93.8488 PRESSAVG: 8884000 -12.6349 -18.2988 -5.48649 -18.2988 46.1764 -16.544 -5.48649 -16.5441 -1.63603 GPRESSAVG: 8884000 -12.6564 -18.5052 -5.71666 -18.29 46.0221 -16.7188 -5.93869 -16.9287 -1.41526 TIMING: 8884000 CPU: 23350.8, 0.00257945/step Wall: 23350.8, 0.00257945/step, 0.799629 hours remaining, 207.226562 MB of memory in use. ENERGY: 8884000 608.1038 1886.2798 1711.2300 98.0447 -212494.9302 18293.1851 0.0000 0.0000 34711.0763 -155187.0105 301.0325 -189898.0868 -155091.2028 299.8148 132.7624 169.1199 559797.9720 10.6352 10.6501 LDB: ============= START OF LOAD BALANCING ============== 23354.7 LDB: ============== END OF LOAD BALANCING =============== 23354.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23354.7 LDB: ============= START OF LOAD BALANCING ============== 23355 LDB: Largest compute 5795 load 0.025098 is 21.0% of average load 0.119687 LDB: Average compute 0.001336 is 1.1% of average load 0.119687 LDB: TIME 23355 LOAD: AVG 0.119687 MAX 0.165131 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.895 MB LDB: TIME 23355 LOAD: AVG 0.119687 MAX 0.165131 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.914 MB LDB: TIME 23355 LOAD: AVG 0.119687 MAX 0.165131 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.914 MB LDB: ============== END OF LOAD BALANCING =============== 23355 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23355 PRESSURE: 8885000 -17.5202 33.9294 -88.3921 33.9294 76.7289 15.276 -88.3916 15.2745 256.559 GPRESSURE: 8885000 -23.6924 66.4838 -103.817 -10.9878 168.511 60.2643 -106.999 -88.3754 265.9 PRESSAVG: 8885000 -5.85521 -16.6723 26.6625 -16.6723 17.3682 4.18834 26.6625 4.18838 -12.9864 GPRESSAVG: 8885000 -6.18382 -16.3818 26.9569 -17.2163 17.6087 4.33832 26.9563 4.47359 -13.1449 TIMING: 8885000 CPU: 23353.4, 0.0025998/step Wall: 23353.4, 0.0025998/step, 0.805214 hours remaining, 210.218750 MB of memory in use. ENERGY: 8885000 594.8983 1762.2713 1717.8596 91.6879 -212858.3541 18502.1095 0.0000 0.0000 34578.1116 -155611.4160 299.8793 -190189.5276 -155522.9645 299.1780 105.2559 136.9062 561421.0394 -0.4911 -0.5733 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8885000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8885000 WRITING COORDINATES TO RESTART FILE AT STEP 8885000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8885000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8886000 139.595 41.279 94.5201 41.28 6.01799 -154.562 94.5214 -154.563 340.331 GPRESSURE: 8886000 203.335 89.3358 167.37 23.9085 63.2306 -176.84 81.2259 -155.829 328.693 PRESSAVG: 8886000 9.62766 -1.68439 -9.93666 -1.68439 -28.2385 4.38475 -9.93664 4.38469 22.2481 GPRESSAVG: 8886000 10.0041 -1.94623 -9.72458 -1.17645 -28.3572 4.30313 -10.263 4.09166 21.8875 TIMING: 8886000 CPU: 23356, 0.00264909/step Wall: 23356, 0.00264909/step, 0.819747 hours remaining, 210.546875 MB of memory in use. ENERGY: 8886000 629.6266 1827.5860 1706.1398 106.8353 -212752.9350 18706.0925 0.0000 0.0000 34307.1049 -155469.5498 297.5290 -189776.6547 -155381.8223 298.4175 161.9813 198.4195 560833.5483 1.2124 1.1781 PRESSURE: 8887000 -5.86052 17.5683 -94.5339 17.5669 -61.6282 -2.21199 -94.533 -2.21219 -33.8444 GPRESSURE: 8887000 -15.8026 48.2492 -96.8726 17.3833 11.7276 78.5395 -47.0955 79.948 12.2477 PRESSAVG: 8887000 30.5925 21.3636 -16.7259 21.3637 -19.7775 9.18766 -16.7259 9.18768 -12.2692 GPRESSAVG: 8887000 30.4039 21.5194 -16.7605 21.0695 -19.656 9.39041 -16.4009 9.66361 -11.8515 TIMING: 8887000 CPU: 23358.6, 0.00256648/step Wall: 23358.6, 0.00256648/step, 0.793471 hours remaining, 210.546875 MB of memory in use. ENERGY: 8887000 599.1609 1779.0663 1704.1810 107.8109 -213267.1624 18455.5348 0.0000 0.0000 34537.8363 -156083.5721 299.5300 -190621.4085 -155985.9664 298.1542 -33.7777 2.7243 561931.8646 -0.4847 -0.3678 PRESSURE: 8888000 26.7017 100.363 29.252 100.363 -207.646 -78.022 29.2517 -78.0222 226.433 GPRESSURE: 8888000 40.0875 152.313 32.0708 38.8529 -198.696 -76.7882 77.4631 -71.3217 288.215 PRESSAVG: 8888000 36.9589 6.96599 -18.58 6.96595 -55.6216 -13.1116 -18.58 -13.1116 23.2269 GPRESSAVG: 8888000 37.1021 7.16954 -18.6563 7.00847 -55.5142 -13.4833 -18.5443 -13.3553 22.7185 TIMING: 8888000 CPU: 23361.2, 0.00258893/step Wall: 23361.2, 0.00258893/step, 0.799691 hours remaining, 210.546875 MB of memory in use. ENERGY: 8888000 590.6129 1796.4231 1718.7408 100.4820 -212790.6624 18351.9394 0.0000 0.0000 34482.9249 -155749.5393 299.0538 -190232.4641 -155659.3953 297.6580 15.1629 43.2020 560279.3096 1.5214 1.4355 LDB: ============= START OF LOAD BALANCING ============== 23365.1 LDB: ============== END OF LOAD BALANCING =============== 23365.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23365.1 LDB: ============= START OF LOAD BALANCING ============== 23365.4 LDB: Largest compute 5795 load 0.023532 is 19.7% of average load 0.119679 LDB: Average compute 0.001331 is 1.1% of average load 0.119679 LDB: TIME 23365.4 LOAD: AVG 0.119679 MAX 0.165682 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.098 MB LDB: TIME 23365.4 LOAD: AVG 0.119679 MAX 0.165682 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.172 MB LDB: TIME 23365.4 LOAD: AVG 0.119679 MAX 0.165682 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.172 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23365.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23365.4 PRESSURE: 8889000 -46.0822 -47.9434 62.697 -47.9436 -158.454 23.4585 62.6981 23.4584 133.454 GPRESSURE: 8889000 -30.1161 -28.9371 118.029 -1.44594 -111.245 37.8065 115.318 41.3551 177.505 PRESSAVG: 8889000 23.5515 10.0605 49.6898 10.0605 4.01212 -6.09206 49.6898 -6.09205 -15.4035 GPRESSAVG: 8889000 23.7997 9.57544 49.6681 9.98322 3.96608 -5.78954 49.9443 -6.19601 -15.2667 TIMING: 8889000 CPU: 23363.8, 0.00260325/step Wall: 23363.8, 0.00260325/step, 0.803393 hours remaining, 207.886719 MB of memory in use. ENERGY: 8889000 594.8013 1795.3372 1729.8077 100.4589 -211916.9403 17950.1111 0.0000 0.0000 34464.9574 -155281.4666 298.8980 -189746.4240 -155182.7056 298.6644 -23.6939 12.0479 560931.0237 4.0534 4.1664 PRESSURE: 8890000 -123.011 -75.7813 50.379 -75.7807 -67.6289 -49.6879 50.379 -49.6884 -258.672 GPRESSURE: 8890000 -136.04 -118.804 24.3077 -126.136 0.152328 -48.1869 99.6791 -137.093 -211.671 PRESSAVG: 8890000 6.75207 -6.87246 55.4222 -6.87246 13.0564 3.07052 55.4221 3.07048 -5.72023 GPRESSAVG: 8890000 6.8054 -6.61033 54.9968 -6.52108 12.8332 3.00634 55.5427 2.93782 -5.32725 TIMING: 8890000 CPU: 23366.4, 0.00258918/step Wall: 23366.4, 0.00258918/step, 0.798329 hours remaining, 207.886719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8890000 612.5919 1759.3040 1726.4184 109.2827 -211424.1736 17785.0740 0.0000 0.0000 34609.5941 -154821.9085 300.1523 -189431.5026 -154721.5604 300.4842 -149.7705 -115.8530 562940.0191 4.6961 4.7705 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8890000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8890000 WRITING COORDINATES TO RESTART FILE AT STEP 8890000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8890000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8891000 -84.4116 197.693 -24.9437 197.694 132.229 199.52 -24.9436 199.521 -13.6248 GPRESSURE: 8891000 -93.7925 162.554 -14.5486 227.857 153.015 267.75 -31.9207 183.805 65.6749 PRESSAVG: 8891000 22.9408 -11.8147 9.23427 -11.8147 13.3433 -16.5998 9.23423 -16.5998 -37.536 GPRESSAVG: 8891000 22.9081 -12.1996 9.34249 -11.9333 13.5747 -16.2734 8.90269 -16.1405 -37.6671 TIMING: 8891000 CPU: 23369, 0.00263909/step Wall: 23369, 0.00263909/step, 0.812986 hours remaining, 207.886719 MB of memory in use. ENERGY: 8891000 609.0924 1817.8062 1718.0832 104.1832 -211859.3385 18115.7037 0.0000 0.0000 34558.4785 -154935.9915 299.7090 -189494.4699 -154847.7589 300.6757 11.3975 41.6326 562575.6419 -0.4173 -0.3948 PRESSURE: 8892000 35.9198 58.6357 -6.89924 58.6346 -109.111 168.713 -6.89935 168.713 -140.547 GPRESSURE: 8892000 76.1178 33.4282 -48.2805 28.8239 -10.2278 196.451 108.68 124.602 -167.284 PRESSAVG: 8892000 -18.2168 9.76631 0.0407722 9.76627 1.5894 -31.3197 0.0407707 -31.3197 39.4298 GPRESSAVG: 8892000 -18.2181 9.75219 -0.572559 9.68087 1.73321 -32.1138 0.0429027 -31.3761 39.2779 TIMING: 8892000 CPU: 23371.6, 0.00258853/step Wall: 23371.6, 0.00258853/step, 0.796691 hours remaining, 207.886719 MB of memory in use. ENERGY: 8892000 591.1104 1762.7899 1703.8998 96.5162 -212190.3868 18311.0036 0.0000 0.0000 34305.7803 -155419.2865 297.5175 -189725.0668 -155327.1531 299.8501 -71.2459 -33.7980 563011.8621 7.6008 7.5977 LDB: ============= START OF LOAD BALANCING ============== 23375.5 LDB: ============== END OF LOAD BALANCING =============== 23375.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23375.5 LDB: ============= START OF LOAD BALANCING ============== 23375.8 LDB: Largest compute 5795 load 0.024397 is 20.4% of average load 0.119724 LDB: Average compute 0.001334 is 1.1% of average load 0.119724 LDB: TIME 23375.8 LOAD: AVG 0.119724 MAX 0.163269 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.875 MB LDB: TIME 23375.8 LOAD: AVG 0.119724 MAX 0.163269 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.078 MB LDB: TIME 23375.8 LOAD: AVG 0.119724 MAX 0.163269 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.078 MB LDB: ============== END OF LOAD BALANCING =============== 23375.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23375.8 PRESSURE: 8893000 -117.978 97.2715 165.712 97.271 -36.3357 58.0121 165.712 58.0124 -145.459 GPRESSURE: 8893000 -89.508 202.195 185.303 22.3798 -11.025 -33.6094 113.511 95.1214 -92.0372 PRESSAVG: 8893000 13.0368 24.2355 11.8447 24.2354 4.6689 6.20089 11.8447 6.20094 -5.90679 GPRESSAVG: 8893000 13.1742 24.3961 12.4238 24.0678 4.5391 6.54621 11.3034 5.73598 -5.73721 TIMING: 8893000 CPU: 23374.2, 0.00259482/step Wall: 23374.2, 0.00259482/step, 0.797907 hours remaining, 207.082031 MB of memory in use. ENERGY: 8893000 615.4639 1736.7744 1708.2320 92.2275 -212117.9390 18197.2389 0.0000 0.0000 34659.4830 -155108.5193 300.5850 -189768.0023 -155020.8421 299.1513 -99.9242 -64.1900 563945.0595 3.9330 3.9920 PRESSURE: 8894000 17.0551 -71.0649 90.8201 -71.064 -311.297 53.0536 90.8195 53.0544 -185.62 GPRESSURE: 8894000 58.1182 -27.1853 98.8463 -51.3248 -279.359 90.7621 159.384 12.8313 -143.51 PRESSAVG: 8894000 -4.14615 2.6988 14.6487 2.69883 3.8787 10.9248 14.6487 10.9248 13.9726 GPRESSAVG: 8894000 -4.27453 2.83494 14.2357 2.8648 3.84461 10.775 15.2793 11.2573 13.7937 TIMING: 8894000 CPU: 23376.8, 0.00259296/step Wall: 23376.8, 0.00259296/step, 0.796614 hours remaining, 207.285156 MB of memory in use. ENERGY: 8894000 593.9189 1773.7443 1731.0798 103.2564 -211638.0367 17910.2729 0.0000 0.0000 34494.6525 -155031.1120 299.1555 -189525.7644 -154942.9500 299.6811 -159.9538 -121.5835 564277.2107 4.5684 4.4546 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8895000 WRITING COORDINATES TO RESTART FILE AT STEP 8895000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8895000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8895000 -135.047 45.8222 96.4336 45.822 26.1531 110.049 96.4341 110.05 -22.5996 GPRESSURE: 8895000 -144.046 37.5091 45.1061 84.1727 91.376 114.71 84.5969 38.4634 17.1017 PRESSAVG: 8895000 -15.7666 -4.16901 9.78759 -4.16902 3.01453 -9.10282 9.78759 -9.1028 -5.14074 GPRESSAVG: 8895000 -15.8792 -4.28173 10.2267 -4.16956 3.22612 -8.61417 9.64336 -9.30758 -5.27483 TIMING: 8895000 CPU: 23379.4, 0.00260235/step Wall: 23379.4, 0.00260235/step, 0.798777 hours remaining, 207.285156 MB of memory in use. ENERGY: 8895000 607.4642 1775.7427 1700.4393 102.3160 -212140.2828 18112.7226 0.0000 0.0000 34681.7070 -155159.8910 300.7777 -189841.5980 -155070.5163 299.5290 -43.8312 -11.8561 561249.0772 -5.9643 -5.9760 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8895000 PRESSURE: 8896000 -96.1409 120.585 2.68437 120.585 -3.26953 62.9634 2.6847 62.9646 132.409 GPRESSURE: 8896000 -79.2897 257.702 -115.579 17.0066 -3.08053 49.4657 103.222 95.1716 210.635 PRESSAVG: 8896000 24.5705 -12.458 -44.4701 -12.458 -18.7443 -19.4497 -44.4701 -19.4497 1.14241 GPRESSAVG: 8896000 24.7122 -12.5429 -44.778 -12.4536 -18.7662 -19.9124 -44.1905 -19.0184 1.32142 TIMING: 8896000 CPU: 23382, 0.0025886/step Wall: 23382, 0.0025886/step, 0.793836 hours remaining, 207.285156 MB of memory in use. ENERGY: 8896000 600.7845 1768.8675 1704.4033 110.2495 -212352.0449 18378.6934 0.0000 0.0000 34670.1982 -155118.8486 300.6779 -189789.0467 -155029.7608 299.9559 10.9994 42.7549 561957.7873 2.3229 2.4225 LDB: ============= START OF LOAD BALANCING ============== 23385.9 LDB: ============== END OF LOAD BALANCING =============== 23385.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23385.9 LDB: ============= START OF LOAD BALANCING ============== 23386.2 LDB: Largest compute 5795 load 0.022593 is 18.9% of average load 0.119749 LDB: Average compute 0.001331 is 1.1% of average load 0.119749 LDB: TIME 23386.2 LOAD: AVG 0.119749 MAX 0.166579 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.07 MB LDB: TIME 23386.2 LOAD: AVG 0.119749 MAX 0.166579 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.273 MB LDB: TIME 23386.2 LOAD: AVG 0.119749 MAX 0.166579 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.273 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23386.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23386.2 PRESSURE: 8897000 -71.8874 234.434 -51.4577 234.434 -126.862 -38.2574 -51.458 -38.2582 -119.797 GPRESSURE: 8897000 1.77967 155.68 -121 189.064 -147.548 15.9373 -9.384 -38.429 -79.322 PRESSAVG: 8897000 18.595 14.689 4.05867 14.689 22.2554 26.4364 4.05867 26.4364 -14.7401 GPRESSAVG: 8897000 18.4134 14.5393 4.46594 14.9593 22.2655 26.8276 3.59163 25.8085 -14.6198 TIMING: 8897000 CPU: 23384.6, 0.00261053/step Wall: 23384.6, 0.00261053/step, 0.799836 hours remaining, 206.839844 MB of memory in use. ENERGY: 8897000 613.3811 1822.5886 1687.3310 105.5392 -212351.6140 18267.7454 0.0000 0.0000 34586.5564 -155268.4723 299.9526 -189855.0287 -155176.4828 299.7268 -106.1823 -75.0303 563045.9524 8.7034 8.6864 PRESSURE: 8898000 -5.76058 4.50521 14.8771 4.50609 -145.668 18.1998 14.8771 18.1991 -211.319 GPRESSURE: 8898000 21.3272 29.2133 49.4052 -36.9941 -165.991 -35.592 18.8027 80.1229 -105.591 PRESSAVG: 8898000 12.8671 -14.221 -24.311 -14.221 -13.8176 24.1838 -24.311 24.1837 12.1039 GPRESSAVG: 8898000 13.1832 -14.1388 -24.327 -14.8573 -13.9141 24.0071 -24.055 24.743 11.812 TIMING: 8898000 CPU: 23387.2, 0.00257566/step Wall: 23387.2, 0.00257566/step, 0.788439 hours remaining, 207.082031 MB of memory in use. ENERGY: 8898000 560.3571 1811.3542 1720.4637 106.7643 -212049.3057 17999.2451 0.0000 0.0000 34525.6988 -155325.4224 299.4248 -189851.1212 -155231.0752 299.5831 -120.9160 -83.4185 561940.2679 3.7178 3.6937 PRESSURE: 8899000 -217.857 91.7757 -49.3217 91.776 -131.966 56.611 -49.3212 56.6109 -50.3811 GPRESSURE: 8899000 -232.842 46.0176 -111.414 81.7854 -75.4151 36.3464 21.4922 52.2455 0.415479 PRESSAVG: 8899000 15.7817 5.65918 -2.38325 5.6592 -9.3112 22.6292 -2.38326 22.6292 5.70956 GPRESSAVG: 8899000 15.9124 5.28581 -2.63876 6.00425 -9.48794 22.8303 -2.81415 22.3825 5.85174 TIMING: 8899000 CPU: 23389.8, 0.00258722/step Wall: 23389.8, 0.00258722/step, 0.791259 hours remaining, 207.082031 MB of memory in use. ENERGY: 8899000 611.5775 1850.8731 1739.5650 101.1352 -212120.0476 18097.6924 0.0000 0.0000 34416.2215 -155302.9829 298.4753 -189719.2045 -155203.4593 299.8273 -133.4013 -102.6138 561960.5629 4.0600 4.0921 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8900000 WRITING COORDINATES TO RESTART FILE AT STEP 8900000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8900000 -119.766 -100.605 -8.47475 -100.605 -45.6053 -43.7045 -8.47418 -43.704 -165.132 GPRESSURE: 8900000 -99.3175 -59.7665 -28.6298 -109.536 -2.0271 -34.8923 48.6324 -125.573 -136.563 PRESSAVG: 8900000 -9.54774 -7.44582 5.39009 -7.4458 19.2692 14.9488 5.39008 14.9488 -13.199 GPRESSAVG: 8900000 -9.57979 -7.24512 5.2452 -7.51915 19.4352 14.9129 5.76838 14.7827 -13.2862 TIMING: 8900000 CPU: 23392.4, 0.00267005/step Wall: 23392.4, 0.00267005/step, 0.815849 hours remaining, 207.082031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8900000 592.6109 1748.9605 1747.5918 98.7803 -211892.2375 17958.4702 0.0000 0.0000 34554.5974 -155191.2264 299.6754 -189745.8237 -155101.4326 298.9712 -110.1675 -79.3026 561362.7862 -1.1592 -1.1436 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8900000 WRITING VELOCITIES TO RESTART FILE AT STEP 8900000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 23396.4 LDB: ============== END OF LOAD BALANCING =============== 23396.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23396.4 LDB: ============= START OF LOAD BALANCING ============== 23396.6 LDB: Largest compute 5795 load 0.024687 is 20.6% of average load 0.119709 LDB: Average compute 0.001335 is 1.1% of average load 0.119709 LDB: TIME 23396.6 LOAD: AVG 0.119709 MAX 0.167217 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.129 MB LDB: TIME 23396.6 LOAD: AVG 0.119709 MAX 0.167217 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.129 MB LDB: TIME 23396.6 LOAD: AVG 0.119709 MAX 0.167217 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.129 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23396.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23396.6 PRESSURE: 8901000 -181.436 -21.6781 63.6487 -21.6772 152.271 -115.483 63.6492 -115.483 -86.7473 GPRESSURE: 8901000 -136.309 148.785 70.1608 -100.968 178.206 -131.706 104.567 -120.242 -66.9862 PRESSAVG: 8901000 -21.4317 -7.66459 -15.0038 -7.66461 -22.4693 -1.69658 -15.0038 -1.69659 29.1724 GPRESSAVG: 8901000 -21.3919 -7.55535 -15.09 -7.8049 -22.4419 -1.77953 -14.9786 -1.27488 29.3792 TIMING: 8901000 CPU: 23395, 0.00262203/step Wall: 23395, 0.00262203/step, 0.800447 hours remaining, 208.328125 MB of memory in use. ENERGY: 8901000 613.1715 1750.3609 1724.9424 105.6909 -212259.6830 18123.9422 0.0000 0.0000 34383.6827 -155557.8924 298.1931 -189941.5751 -155464.2859 299.2288 -38.6374 -8.3631 561238.7705 -4.9096 -4.8182 PRESSURE: 8902000 -85.0795 227.864 -160.793 227.863 195.981 -134.767 -160.792 -134.766 147.538 GPRESSURE: 8902000 -66.5348 193.85 -173.295 176.844 198.791 -121.288 -113.207 -183.142 216.584 PRESSAVG: 8902000 -0.284861 -2.82802 -8.72989 -2.82803 11.0909 -4.14493 -8.72988 -4.1449 -9.13818 GPRESSAVG: 8902000 -0.59708 -2.68508 -8.14228 -2.47674 11.1216 -3.87426 -8.87945 -4.74637 -8.99498 TIMING: 8902000 CPU: 23397.6, 0.0025927/step Wall: 23397.6, 0.0025927/step, 0.790772 hours remaining, 208.394531 MB of memory in use. ENERGY: 8902000 598.9287 1785.4444 1722.2424 102.7069 -212173.8451 18187.7366 0.0000 0.0000 34558.3199 -155218.4662 299.7077 -189776.7861 -155125.8748 299.6233 86.1464 116.2800 561264.4601 0.5559 0.5099 PRESSURE: 8903000 -2.75198 -103.681 109.811 -103.682 206.479 -38.6105 109.812 -38.6116 -322.425 GPRESSURE: 8903000 46.4928 -80.7716 77.3614 -23.8583 227.967 1.93729 137.049 -82.6494 -289.136 PRESSAVG: 8903000 24.9062 13.8295 7.93864 13.8295 -19.5621 -20.3054 7.9386 -20.3054 -4.83088 GPRESSAVG: 8903000 24.6344 13.6871 8.38853 13.2104 -19.5402 -20.8481 7.85034 -19.8504 -4.87807 TIMING: 8903000 CPU: 23400.2, 0.00259215/step Wall: 23400.2, 0.00259215/step, 0.789887 hours remaining, 208.597656 MB of memory in use. ENERGY: 8903000 589.5809 1842.5185 1714.9905 92.7522 -212329.2212 18140.2086 0.0000 0.0000 34693.0629 -155256.1076 300.8762 -189949.1705 -155157.2846 299.4403 -39.5658 -4.8921 561964.1076 0.1711 0.0721 PRESSURE: 8904000 97.1355 140.048 -37.5792 140.047 59.6119 -34.3232 -37.5791 -34.3241 -47.838 GPRESSURE: 8904000 108.438 128.389 -8.36143 179.33 82.3986 -49.2717 -68.5157 -35.3343 1.44111 PRESSAVG: 8904000 5.41334 30.9004 26.3683 30.9004 -25.0158 -5.60929 26.3683 -5.6093 40.68 GPRESSAVG: 8904000 5.60467 31.0374 25.9018 31.3202 -25.3581 -5.43226 26.3365 -5.66034 40.6565 TIMING: 8904000 CPU: 23402.8, 0.002583/step Wall: 23402.8, 0.002583/step, 0.78638 hours remaining, 208.597656 MB of memory in use. ENERGY: 8904000 629.1734 1774.2195 1715.0630 99.2010 -212462.5423 18391.0909 0.0000 0.0000 34489.8015 -155363.9931 299.1134 -189853.7946 -155269.1693 299.1563 36.3031 64.0925 562687.0977 7.0259 6.9677 LDB: ============= START OF LOAD BALANCING ============== 23406.8 LDB: ============== END OF LOAD BALANCING =============== 23406.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23406.8 LDB: ============= START OF LOAD BALANCING ============== 23407 LDB: Largest compute 5795 load 0.025816 is 21.6% of average load 0.119692 LDB: Average compute 0.001334 is 1.1% of average load 0.119692 LDB: TIME 23407 LOAD: AVG 0.119692 MAX 0.167824 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.648 MB LDB: TIME 23407 LOAD: AVG 0.119692 MAX 0.167824 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.652 MB LDB: TIME 23407 LOAD: AVG 0.119692 MAX 0.167824 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.652 MB LDB: ============== END OF LOAD BALANCING =============== 23407 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23407 PRESSURE: 8905000 -118.061 -26.786 23.9816 -26.7864 -245.996 43.0617 23.9819 43.0611 -184.851 GPRESSURE: 8905000 -96.2209 -63.238 20.1646 -51.2653 -247.363 91.5464 76.0223 59.1677 -121.562 PRESSAVG: 8905000 -17.0664 4.65638 -33.9389 4.6564 -9.05105 3.97046 -33.9389 3.97044 33.5654 GPRESSAVG: 8905000 -16.9328 4.75675 -33.649 4.52746 -9.18669 4.27958 -33.8337 3.86454 33.4635 TIMING: 8905000 CPU: 23405.4, 0.0026196/step Wall: 23405.4, 0.0026196/step, 0.796796 hours remaining, 207.414062 MB of memory in use. ENERGY: 8905000 630.2647 1797.7710 1736.6352 95.6841 -212052.5184 18038.2394 0.0000 0.0000 34414.3351 -155339.5889 298.4590 -189753.9240 -155247.1941 299.5228 -182.9695 -155.0489 563128.3137 2.4827 2.4480 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8905000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8905000 WRITING COORDINATES TO RESTART FILE AT STEP 8905000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8905000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8906000 99.7862 -87.6121 65.7562 -87.6118 -159.05 -92.319 65.7545 -92.3178 -177.456 GPRESSURE: 8906000 111.863 -169.414 69.0005 -72.1926 -136.584 -85.9849 31.7563 -98.6925 -102.387 PRESSAVG: 8906000 16.5645 -6.84128 -21.2643 -6.8413 -30.7281 19.4302 -21.2643 19.4302 4.39131 GPRESSAVG: 8906000 16.418 -6.60048 -21.2476 -7.18503 -30.7631 19.5042 -21.3253 19.1172 4.41851 TIMING: 8906000 CPU: 23408.1, 0.00264294/step Wall: 23408.1, 0.00264294/step, 0.80316 hours remaining, 207.652344 MB of memory in use. ENERGY: 8906000 605.8553 1768.1216 1715.2175 93.9637 -212155.2962 18185.2218 0.0000 0.0000 34520.3683 -155266.5480 299.3785 -189786.9163 -155168.4857 299.6659 -78.9066 -42.3694 562408.1086 -3.2574 -3.3089 PRESSURE: 8907000 8.03068 17.2961 85.4521 17.2968 114.607 -84.5871 85.4518 -84.5874 -58.914 GPRESSURE: 8907000 29.9452 -10.6228 -9.40364 -55.5669 135.942 -152.976 113.506 -31.1574 11.2969 PRESSAVG: 8907000 -4.90695 14.1126 -9.74114 14.1126 5.22924 7.43288 -9.74111 7.43289 14.207 GPRESSAVG: 8907000 -4.96936 13.6256 -10.0073 14.31 5.38578 7.69515 -9.53739 7.12238 13.8915 TIMING: 8907000 CPU: 23410.7, 0.00259799/step Wall: 23410.7, 0.00259799/step, 0.78878 hours remaining, 207.652344 MB of memory in use. ENERGY: 8907000 612.5202 1843.8524 1721.0132 106.2293 -212278.0566 18259.2628 0.0000 0.0000 34494.5422 -155240.6366 299.1546 -189735.1788 -155148.3659 299.9785 21.2412 59.0614 561400.2100 4.8431 4.7693 PRESSURE: 8908000 -211.403 8.59959 -151.921 8.60006 -156.092 -106.094 -151.921 -106.095 -23.0082 GPRESSURE: 8908000 -77.8629 -90.8515 -147.873 88.8713 -181.535 -161.906 -216.712 -168.362 -18.7051 PRESSAVG: 8908000 3.34409 18.688 -3.47514 18.688 1.53183 6.6289 -3.47511 6.62884 -0.229686 GPRESSAVG: 8908000 3.55915 19.0543 -3.13102 18.8243 1.2775 6.63642 -3.53638 6.87682 -0.188478 TIMING: 8908000 CPU: 23413.3, 0.00259579/step Wall: 23413.3, 0.00259579/step, 0.78739 hours remaining, 207.652344 MB of memory in use. ENERGY: 8908000 616.0703 1803.8428 1729.6860 95.7529 -212428.1308 18141.7155 0.0000 0.0000 34466.1361 -155574.9273 298.9082 -190041.0634 -155482.7651 298.8892 -130.1676 -92.7011 562104.1260 1.5487 1.5494 LDB: ============= START OF LOAD BALANCING ============== 23417.2 LDB: ============== END OF LOAD BALANCING =============== 23417.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23417.2 LDB: ============= START OF LOAD BALANCING ============== 23417.5 LDB: Largest compute 5795 load 0.025474 is 21.3% of average load 0.119801 LDB: Average compute 0.001340 is 1.1% of average load 0.119801 LDB: TIME 23417.5 LOAD: AVG 0.119801 MAX 0.169027 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.559 MB LDB: TIME 23417.5 LOAD: AVG 0.119801 MAX 0.169027 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.762 MB LDB: TIME 23417.5 LOAD: AVG 0.119801 MAX 0.169027 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.762 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23417.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23417.5 PRESSURE: 8909000 -3.14502 -13.6226 -185.956 -13.6227 -67.5342 12.7635 -185.955 12.7635 -198.62 GPRESSURE: 8909000 24.6373 88.9056 -195.308 -93.5598 -45.0713 101.004 -188.185 -3.06228 -134.091 PRESSAVG: 8909000 -14.8299 -18.0495 4.73034 -18.0495 -10.4655 -16.3672 4.73036 -16.3673 30.1434 GPRESSAVG: 8909000 -15.3165 -18.0479 4.39302 -18.2181 -10.1652 -16.7573 4.72637 -16.1974 30.4259 TIMING: 8909000 CPU: 23415.9, 0.00263273/step Wall: 23415.9, 0.00263273/step, 0.797862 hours remaining, 208.195312 MB of memory in use. ENERGY: 8909000 596.6047 1815.6886 1714.9293 97.3427 -212250.2250 18159.8867 0.0000 0.0000 34657.8448 -155207.9282 300.5708 -189865.7730 -155114.5373 299.0363 -89.7665 -51.5084 562714.1342 1.6160 1.6481 PRESSURE: 8910000 -98.295 74.4782 -141.263 74.4781 -133.789 -22.2611 -141.262 -22.2629 113.965 GPRESSURE: 8910000 -70.7369 29.0521 -80.9024 148.025 -36.9182 -5.15672 -164.919 -47.022 102.781 PRESSAVG: 8910000 24.4769 -4.41425 3.84642 -4.41426 -34.081 -20.1113 3.84644 -20.1113 11.1079 GPRESSAVG: 8910000 24.8613 -4.51934 4.25193 -4.72867 -34.3262 -19.9046 3.9171 -20.3091 10.8132 TIMING: 8910000 CPU: 23418.5, 0.00261015/step Wall: 23418.5, 0.00261015/step, 0.790295 hours remaining, 208.398438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8910000 620.2229 1823.5552 1738.4270 114.0565 -212211.5825 18218.4410 0.0000 0.0000 34440.2440 -155256.6358 298.6837 -189696.8798 -155173.8835 299.1282 -39.3731 -1.6248 563160.9809 0.5012 0.4495 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8910000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8910000 WRITING COORDINATES TO RESTART FILE AT STEP 8910000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8910000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8911000 16.7441 -15.4876 62.2955 -15.4868 -100.48 33.8395 62.2954 33.8389 83.6748 GPRESSURE: 8911000 31.3175 17.5746 130.115 5.86869 -49.1138 39.7801 20.8716 56.0968 108.821 PRESSAVG: 8911000 -7.9428 9.85599 6.90554 9.856 2.37252 6.86468 6.90554 6.86465 18.8002 GPRESSAVG: 8911000 -7.96244 9.67965 6.94997 10.0678 2.33649 6.78727 6.6833 6.77023 18.9233 TIMING: 8911000 CPU: 23421.1, 0.0026233/step Wall: 23421.1, 0.0026233/step, 0.793547 hours remaining, 208.636719 MB of memory in use. ENERGY: 8911000 601.1456 1740.9105 1735.7644 101.1258 -212549.5000 18379.4552 0.0000 0.0000 34325.6404 -155665.4581 297.6898 -189991.0985 -155572.8218 299.3606 -0.0203 30.3416 560934.5204 4.4100 4.4325 PRESSURE: 8912000 -281.355 -30.028 -132.491 -30.0265 -262.727 -153.602 -132.493 -153.603 -461.761 GPRESSURE: 8912000 -212.654 -51.7741 -180.324 34.0866 -252.696 -163.838 -54.1098 -116.898 -440.688 PRESSAVG: 8912000 16.4895 15.8234 5.62881 15.8235 -13.7053 -20.1217 5.62881 -20.1216 15.433 GPRESSAVG: 8912000 16.248 15.8254 5.87006 15.9585 -13.783 -19.7916 5.57661 -20.293 15.4663 TIMING: 8912000 CPU: 23423.7, 0.00260197/step Wall: 23423.7, 0.00260197/step, 0.786375 hours remaining, 208.636719 MB of memory in use. ENERGY: 8912000 668.8959 1792.2417 1714.9602 96.4503 -211799.6322 17788.4984 0.0000 0.0000 34523.2756 -155215.3099 299.4037 -189738.5855 -155129.0354 298.7917 -335.2813 -302.0125 562369.4912 6.0724 5.9771 LDB: ============= START OF LOAD BALANCING ============== 23427.7 LDB: ============== END OF LOAD BALANCING =============== 23427.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23427.7 LDB: ============= START OF LOAD BALANCING ============== 23427.9 LDB: Largest compute 5795 load 0.024633 is 20.6% of average load 0.119744 LDB: Average compute 0.001329 is 1.1% of average load 0.119744 LDB: TIME 23427.9 LOAD: AVG 0.119744 MAX 0.169045 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.047 MB LDB: TIME 23427.9 LOAD: AVG 0.119744 MAX 0.169045 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.051 MB LDB: TIME 23427.9 LOAD: AVG 0.119744 MAX 0.169045 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.051 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23427.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23427.9 PRESSURE: 8913000 304.947 -101.463 -73.871 -101.462 62.4943 72.764 -73.8718 72.7627 -213.037 GPRESSURE: 8913000 310.161 -21.2727 -28.632 -130.225 134.417 0.0192067 -118.926 143.781 -183.257 PRESSAVG: 8913000 12.8371 -17.7701 4.1487 -17.7701 -27.7233 -5.47376 4.1487 -5.47373 12.7365 GPRESSAVG: 8913000 13.1563 -17.3184 3.85916 -18.0694 -27.8164 -5.50015 4.39612 -5.38963 12.5266 TIMING: 8913000 CPU: 23426.3, 0.00260613/step Wall: 23426.3, 0.00260613/step, 0.786906 hours remaining, 209.351562 MB of memory in use. ENERGY: 8913000 612.2925 1784.3182 1730.6715 103.6403 -212404.8516 18308.3147 0.0000 0.0000 34564.2450 -155301.3693 299.7591 -189865.6143 -155214.6754 299.3384 51.4683 87.1068 561242.9515 -0.7166 -0.7112 PRESSURE: 8914000 -242.901 47.1142 -162.106 47.1132 51.8941 -111.873 -162.106 -111.873 -198.491 GPRESSURE: 8914000 -229.532 53.1804 -210.442 129.556 62.8007 -68.9704 -186.995 -141.902 -126.225 PRESSAVG: 8914000 22.4972 4.39257 3.42464 4.39255 5.22302 10.5031 3.42468 10.5031 -4.94782 GPRESSAVG: 8914000 22.36 4.18078 3.47363 4.51894 5.14763 10.0778 3.18666 11.1446 -4.76751 TIMING: 8914000 CPU: 23428.9, 0.00258808/step Wall: 23428.9, 0.00258808/step, 0.780738 hours remaining, 209.554688 MB of memory in use. ENERGY: 8914000 603.3501 1778.7951 1715.6157 113.8038 -211786.9966 18110.1257 0.0000 0.0000 34388.5886 -155076.7176 298.2357 -189465.3062 -154978.0666 299.7439 -129.8327 -97.6521 564455.3859 7.5908 7.5800 PRESSURE: 8915000 15.9311 86.0359 -132.011 86.0361 -226.06 -205.136 -132.012 -205.134 -264.265 GPRESSURE: 8915000 -0.860128 63.0276 -128.459 148.712 -133.712 -172.705 -69.6857 -227.427 -239.825 PRESSAVG: 8915000 -6.45336 16.1289 12.1015 16.1289 0.74349 -29.5514 12.1015 -29.5514 6.82277 GPRESSAVG: 8915000 -6.42287 15.8099 12.0099 16.0128 0.859969 -29.3956 12.2444 -30.0539 6.86097 TIMING: 8915000 CPU: 23431.5, 0.00258367/step Wall: 23431.5, 0.00258367/step, 0.77869 hours remaining, 209.554688 MB of memory in use. ENERGY: 8915000 570.5670 1796.0951 1702.2530 108.1937 -212050.6303 17967.6632 0.0000 0.0000 34325.0256 -155580.8327 297.6844 -189905.8584 -155490.1654 299.4959 -158.1313 -124.7990 561688.8828 0.3710 0.4327 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8915000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8915000 WRITING COORDINATES TO RESTART FILE AT STEP 8915000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8915000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8916000 -68.7876 21.7667 21.0259 21.7675 -114.4 113.7 21.0257 113.699 62.4844 GPRESSURE: 8916000 -23.9547 75.4899 11.0222 13.6754 -127.386 122.893 10.2369 52.0504 121.958 PRESSAVG: 8916000 1.71525 1.86921 5.09472 1.86923 11.4551 -59.5204 5.0947 -59.5204 -15.4807 GPRESSAVG: 8916000 1.89331 1.81282 5.18437 1.59778 11.3133 -59.7217 5.25376 -58.8334 -15.4242 TIMING: 8916000 CPU: 23434.2, 0.00267264/step Wall: 23434.2, 0.00267264/step, 0.80476 hours remaining, 209.554688 MB of memory in use. ENERGY: 8916000 570.5512 1817.1050 1728.4118 102.4278 -213016.3036 18525.8511 0.0000 0.0000 34460.7979 -155811.1588 298.8619 -190271.9567 -155715.3425 298.7903 -40.2345 -9.7939 562488.8256 -0.7701 -0.7392 LDB: ============= START OF LOAD BALANCING ============== 23438.1 LDB: ============== END OF LOAD BALANCING =============== 23438.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23438.1 LDB: ============= START OF LOAD BALANCING ============== 23438.4 LDB: Largest compute 5795 load 0.023346 is 19.5% of average load 0.119850 LDB: Average compute 0.001326 is 1.1% of average load 0.119850 LDB: TIME 23438.4 LOAD: AVG 0.11985 MAX 0.168474 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.129 MB LDB: TIME 23438.4 LOAD: AVG 0.11985 MAX 0.168474 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.129 MB LDB: TIME 23438.4 LOAD: AVG 0.11985 MAX 0.168474 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.129 MB LDB: ============== END OF LOAD BALANCING =============== 23438.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23438.4 PRESSURE: 8917000 -65.6949 -29.5059 -21.5228 -29.5054 27.1789 -84.0037 -21.5232 -84.0053 -25.1015 GPRESSURE: 8917000 23.043 26.3385 -21.0344 -6.44952 71.2032 -138.241 11.6256 -139.512 -64.6224 PRESSAVG: 8917000 -17.8318 -2.7043 9.10422 -2.70428 16.331 6.36419 9.10417 6.36418 17.0339 GPRESSAVG: 8917000 -17.891 -2.22323 9.45374 -2.78289 16.373 6.28898 9.01091 6.47984 16.9483 TIMING: 8917000 CPU: 23436.8, 0.00259663/step Wall: 23436.8, 0.00259663/step, 0.781154 hours remaining, 209.156250 MB of memory in use. ENERGY: 8917000 562.8367 1745.5021 1750.9128 96.1723 -212391.6025 18266.4358 0.0000 0.0000 34568.1312 -155401.6117 299.7928 -189969.7429 -155306.2713 299.1590 -21.2059 9.8746 561708.5157 5.1777 5.1434 PRESSURE: 8918000 35.0755 37.4907 63.7221 37.4909 -23.9407 197.692 63.7222 197.692 -348.494 GPRESSURE: 8918000 60.5303 39.7294 12.3491 38.8861 -34.5277 185.803 61.8943 242.248 -271.122 PRESSAVG: 8918000 12.2453 -8.63485 30.5323 -8.63484 -11.5939 -16.872 30.5323 -16.872 6.59465 GPRESSAVG: 8918000 12.5144 -9.21831 30.1993 -9.15532 -11.6841 -16.856 30.3989 -16.9513 6.5893 TIMING: 8918000 CPU: 23439.4, 0.0025788/step Wall: 23439.4, 0.0025788/step, 0.775074 hours remaining, 209.359375 MB of memory in use. ENERGY: 8918000 648.3791 1803.6867 1730.3764 96.1307 -212263.3135 18215.8165 0.0000 0.0000 34800.0204 -154968.9038 301.8038 -189768.9242 -154875.9748 299.8753 -112.4533 -81.7065 563242.6545 2.4154 2.4732 PRESSURE: 8919000 -159.095 -134.043 -70.7001 -134.045 -50.3856 -49.1472 -70.6999 -49.1462 -302.379 GPRESSURE: 8919000 -141.938 -144.75 -65.0174 -102.93 -0.248029 11.5245 -8.34138 -119.222 -272.334 PRESSAVG: 8919000 26.4131 4.79384 2.08108 4.79382 -14.7 -9.09126 2.08104 -9.0912 -14.9918 GPRESSAVG: 8919000 25.9749 4.56338 1.88342 5.42121 -14.4262 -8.77832 2.26147 -9.35183 -14.8612 TIMING: 8919000 CPU: 23441.9, 0.00258098/step Wall: 23441.9, 0.00258098/step, 0.775012 hours remaining, 209.359375 MB of memory in use. ENERGY: 8919000 611.1698 1820.9583 1702.3501 96.7274 -211998.6340 17988.8841 0.0000 0.0000 34419.6693 -155358.8749 298.5052 -189778.5442 -155266.4815 299.6963 -170.6201 -138.1735 562411.7364 -1.0929 -1.1042 PRESSURE: 8920000 -403.167 39.3702 -86.1337 39.3712 -56.6883 -219.932 -86.1337 -219.933 -188.988 GPRESSURE: 8920000 -337.194 32.1739 -94.4295 -50.9512 -38.7045 -200.947 -44.6491 -209.033 -170.94 PRESSAVG: 8920000 0.551789 0.567777 16.2691 0.567746 4.73514 -30.5756 16.2692 -30.5755 -5.52567 GPRESSAVG: 8920000 0.595458 0.919263 16.4306 0.0368952 4.89958 -30.6521 16.1091 -30.2044 -5.59323 TIMING: 8920000 CPU: 23444.5, 0.00257762/step Wall: 23444.5, 0.00257762/step, 0.773285 hours remaining, 209.359375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8920000 617.7188 1877.3877 1690.9380 102.9089 -212190.7272 17953.7160 0.0000 0.0000 34313.3678 -155634.6899 297.5833 -189948.0577 -155535.8784 299.3250 -216.2812 -182.2794 561440.8052 -0.0796 -0.0327 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8920000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8920000 WRITING COORDINATES TO RESTART FILE AT STEP 8920000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8920000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 23448.5 LDB: ============== END OF LOAD BALANCING =============== 23448.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23448.5 LDB: ============= START OF LOAD BALANCING ============== 23448.8 LDB: Largest compute 5839 load 0.023304 is 19.5% of average load 0.119683 LDB: Average compute 0.001336 is 1.1% of average load 0.119683 LDB: TIME 23448.8 LOAD: AVG 0.119683 MAX 0.16404 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.125 MB LDB: TIME 23448.8 LOAD: AVG 0.119683 MAX 0.16404 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.188 MB LDB: TIME 23448.8 LOAD: AVG 0.119683 MAX 0.16404 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.188 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23448.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23448.8 PRESSURE: 8921000 93.6685 52.5422 -8.32639 52.5429 -191.762 -268.331 -8.32642 -268.331 -192.315 GPRESSURE: 8921000 108.45 42.656 -48.0305 101.661 -121.921 -163.877 31.7838 -211.803 -172.683 PRESSAVG: 8921000 52.8299 10.1705 0.127904 10.1706 -28.2092 -1.47499 0.127909 -1.47498 -25.1421 GPRESSAVG: 8921000 53.0724 9.98823 0.55638 10.5987 -28.3782 -1.26978 -0.211664 -1.90455 -24.9939 TIMING: 8921000 CPU: 23447.2, 0.00265089/step Wall: 23447.2, 0.00265089/step, 0.79453 hours remaining, 207.355469 MB of memory in use. ENERGY: 8921000 609.9673 1795.0369 1722.9165 106.2974 -212513.5101 18181.7826 0.0000 0.0000 34594.0274 -155503.4820 300.0173 -190097.5094 -155409.0802 298.4311 -96.8030 -62.0512 562078.0982 -0.1738 -0.0999 PRESSURE: 8922000 -28.0487 -119.397 1.57794 -119.398 46.0066 -121.83 1.57737 -121.828 -69.8125 GPRESSURE: 8922000 -8.19988 -68.2435 22.3885 -200.016 39.1135 -58.5319 26.9945 -106.255 17.3195 PRESSAVG: 8922000 27.3876 -21.4146 9.99528 -21.4146 14.1795 0.476068 9.99531 0.476063 -26.2877 GPRESSAVG: 8922000 27.221 -21.3817 10.3379 -21.5359 14.0159 0.420223 9.94948 0.475379 -26.0672 TIMING: 8922000 CPU: 23449.8, 0.00258702/step Wall: 23449.8, 0.00258702/step, 0.77467 hours remaining, 207.558594 MB of memory in use. ENERGY: 8922000 615.2184 1742.3031 1690.2977 102.2037 -212317.0504 18255.6087 0.0000 0.0000 34440.4935 -155470.9253 298.6858 -189911.4188 -155374.6308 298.8751 -17.2849 16.0777 562237.4155 5.0931 5.0566 PRESSURE: 8923000 -264.746 22.1157 36.3944 22.1145 -20.2277 -34.703 36.3941 -34.7022 -294.157 GPRESSURE: 8923000 -224.054 37.0941 -16.4316 73.4835 -11.9773 -24.7361 -57.4915 11.6205 -255.277 PRESSAVG: 8923000 -5.05126 -23.9747 1.50021 -23.9747 21.7497 -30.6725 1.50024 -30.6726 -25.0997 GPRESSAVG: 8923000 -4.67771 -24.1166 1.16118 -23.956 21.7567 -30.8525 1.40055 -30.7198 -25.2673 TIMING: 8923000 CPU: 23452.3, 0.00257596/step Wall: 23452.3, 0.00257596/step, 0.770641 hours remaining, 207.558594 MB of memory in use. ENERGY: 8923000 569.2313 1797.9122 1696.0532 102.1231 -212131.9375 17881.7649 0.0000 0.0000 34426.8149 -155658.0379 298.5672 -190084.8528 -155561.5193 298.9093 -193.0438 -163.7692 559985.0759 -2.8004 -2.7294 PRESSURE: 8924000 49.585 -147.981 -13.7623 -147.981 258.653 -130.047 -13.7621 -130.047 -3.61228 GPRESSURE: 8924000 78.3179 -107.327 2.52156 -111.248 308.853 -124.789 0.369568 -141.369 0.912697 PRESSAVG: 8924000 -14.8588 6.54018 0.768721 6.54018 40.7834 -6.52785 0.768742 -6.52778 -2.98022 GPRESSAVG: 8924000 -14.9498 7.21246 0.45129 6.21234 40.6882 -6.45418 1.23691 -6.39097 -3.03593 TIMING: 8924000 CPU: 23454.9, 0.00259203/step Wall: 23454.9, 0.00259203/step, 0.774729 hours remaining, 207.761719 MB of memory in use. ENERGY: 8924000 571.5506 1762.5074 1732.2634 114.0607 -212768.7803 18438.7805 0.0000 0.0000 34170.8600 -155978.7576 296.3474 -190149.6177 -155893.3327 298.5685 101.5418 129.3611 561025.2951 7.6481 7.5675 LDB: ============= START OF LOAD BALANCING ============== 23458.9 LDB: ============== END OF LOAD BALANCING =============== 23458.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23458.9 LDB: ============= START OF LOAD BALANCING ============== 23459.1 LDB: Largest compute 5795 load 0.021931 is 18.3% of average load 0.119781 LDB: Average compute 0.001325 is 1.1% of average load 0.119781 LDB: TIME 23459.1 LOAD: AVG 0.119781 MAX 0.166553 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.613 MB LDB: TIME 23459.1 LOAD: AVG 0.119781 MAX 0.166553 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.758 MB LDB: TIME 23459.1 LOAD: AVG 0.119781 MAX 0.166553 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.758 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23459.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23459.1 PRESSURE: 8925000 -144.219 -69.8856 -160.546 -69.8848 -136.467 8.43362 -160.547 8.43404 -251.842 GPRESSURE: 8925000 -95.5241 -8.21818 -204.821 -107.206 -109.316 35.3803 -85.7323 -15.1803 -225.713 PRESSAVG: 8925000 -17.9884 -2.1387 -4.60178 -2.13873 -13.1367 -28.6743 -4.60179 -28.6743 18.2883 GPRESSAVG: 8925000 -18.0248 -2.75299 -4.23443 -1.72773 -12.9229 -28.7691 -5.30981 -28.6602 18.1669 TIMING: 8925000 CPU: 23457.6, 0.0026253/step Wall: 23457.6, 0.0026253/step, 0.783944 hours remaining, 207.980469 MB of memory in use. ENERGY: 8925000 624.1624 1792.7250 1713.4189 102.0860 -212727.5098 18192.4938 0.0000 0.0000 34343.3955 -155959.2282 297.8437 -190302.6237 -155861.1402 297.1292 -177.5096 -143.5177 561844.2487 -4.2789 -4.2602 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8925000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8925000 WRITING COORDINATES TO RESTART FILE AT STEP 8925000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8925000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8926000 -119.259 -63.0236 -40.099 -63.0244 -208.723 41.2313 -40.098 41.2318 16.1647 GPRESSURE: 8926000 -100.573 -37.2587 -67.9658 -88.0394 -169.831 115.723 57.6532 -32.5433 57.9322 PRESSAVG: 8926000 4.60936 12.9728 -44.9947 12.9728 -5.98549 -27.2175 -44.9948 -27.2176 3.57168 GPRESSAVG: 8926000 4.60294 13.3732 -45.4613 12.6172 -6.14923 -26.8558 -44.5327 -27.3015 3.84655 TIMING: 8926000 CPU: 23460.3, 0.00270354/step Wall: 23460.3, 0.00270354/step, 0.806556 hours remaining, 208.222656 MB of memory in use. ENERGY: 8926000 594.8068 1866.3886 1686.1299 102.5539 -212654.1157 18244.4879 0.0000 0.0000 34552.8470 -155606.9015 299.6602 -190159.7486 -155516.3038 297.9578 -103.9392 -70.8240 562024.5496 0.7319 0.7668 PRESSURE: 8927000 299.437 37.0592 -116.926 37.0589 25.8318 162.375 -116.926 162.373 62.6115 GPRESSURE: 8927000 315.182 85.5126 -64.3 67.5474 73.586 106.892 -84.6866 124.314 93.1119 PRESSAVG: 8927000 -15.2587 8.19281 -9.17088 8.19278 -12.745 -7.79057 -9.17088 -7.79059 29.0854 GPRESSAVG: 8927000 -15.4899 8.32417 -9.01163 8.26278 -12.7389 -7.87115 -9.61029 -8.16998 29.2141 TIMING: 8927000 CPU: 23462.8, 0.00258181/step Wall: 23462.8, 0.00258181/step, 0.769524 hours remaining, 208.367188 MB of memory in use. ENERGY: 8927000 595.3277 1885.5418 1721.7139 107.0905 -212522.0384 18315.3080 0.0000 0.0000 34723.3762 -155173.6804 301.1391 -189897.0566 -155082.0813 299.2628 129.2936 160.6268 561878.8720 0.3606 0.3284 PRESSURE: 8928000 66.8449 -22.2658 75.6797 -22.2656 181.812 -162.196 75.6797 -162.195 84.3246 GPRESSURE: 8928000 33.6759 -115.901 179.236 -19.0366 229.335 -42.9504 8.8219 -206.082 162.689 PRESSAVG: 8928000 -23.7675 0.814813 -16.3578 0.81482 39.0547 11.3828 -16.3578 11.3828 1.50528 GPRESSAVG: 8928000 -23.9158 0.377258 -16.071 0.840935 39.1462 11.3526 -16.3689 11.7934 1.26595 TIMING: 8928000 CPU: 23465.4, 0.00257614/step Wall: 23465.4, 0.00257614/step, 0.767117 hours remaining, 208.367188 MB of memory in use. ENERGY: 8928000 575.2539 1804.3781 1724.1642 103.3439 -212564.5911 18479.6912 0.0000 0.0000 34455.4662 -155422.2935 298.8157 -189877.7597 -155328.1232 299.3880 110.9937 141.9000 562322.0130 5.5975 5.4988 LDB: ============= START OF LOAD BALANCING ============== 23469.3 LDB: ============== END OF LOAD BALANCING =============== 23469.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23469.3 LDB: ============= START OF LOAD BALANCING ============== 23469.6 LDB: Largest compute 5839 load 0.021733 is 18.1% of average load 0.119834 LDB: Average compute 0.001326 is 1.1% of average load 0.119834 LDB: TIME 23469.6 LOAD: AVG 0.119834 MAX 0.166428 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.328 MB LDB: TIME 23469.6 LOAD: AVG 0.119834 MAX 0.166428 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.332 MB LDB: TIME 23469.6 LOAD: AVG 0.119834 MAX 0.166428 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.332 MB LDB: ============== END OF LOAD BALANCING =============== 23469.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 23469.6 Info: useSync: 0 useProxySync: 0 PRESSURE: 8929000 -5.71903 106.04 -16.8572 106.039 -14.1879 -94.9171 -16.8577 -94.9177 126.673 GPRESSURE: 8929000 41.2101 198.271 8.09144 64.043 0.33853 -102.025 -46.116 -61.1914 152.193 PRESSAVG: 8929000 5.47361 -10.0306 18.8648 -10.0306 19.2421 26.3666 18.8648 26.3666 -18.0081 GPRESSAVG: 8929000 5.38854 -9.76076 18.9991 -9.72159 19.1419 26.2079 18.9929 26.2936 -17.8679 TIMING: 8929000 CPU: 23468, 0.00260115/step Wall: 23468, 0.00260115/step, 0.773841 hours remaining, 207.558594 MB of memory in use. ENERGY: 8929000 622.8742 1811.2955 1715.6921 102.0186 -211825.0935 18159.3722 0.0000 0.0000 34351.7929 -155062.0480 297.9166 -189413.8409 -154970.4205 299.2347 35.5888 64.5807 561191.3854 2.2359 2.2208 PRESSURE: 8930000 -72.9672 119.88 -0.517362 119.88 -24.1119 -71.124 -0.517788 -71.1245 -101.738 GPRESSURE: 8930000 -26.8784 102.924 52.1698 67.0258 -40.8503 -119.989 -19.489 -12.7565 -47.308 PRESSAVG: 8930000 8.73362 -0.650064 10.6328 -0.650065 15.8997 0.726739 10.6328 0.726726 -1.43434 GPRESSAVG: 8930000 8.97228 -1.21573 10.5784 -0.68531 15.9964 1.06203 10.2591 0.460882 -1.62927 TIMING: 8930000 CPU: 23470.6, 0.00258301/step Wall: 23470.6, 0.00258301/step, 0.767728 hours remaining, 207.984375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8930000 573.7939 1806.2796 1727.8400 106.0326 -211935.0739 18174.1354 0.0000 0.0000 34516.2414 -155030.7510 299.3427 -189546.9923 -154945.2010 300.3690 -66.2723 -38.3456 562728.6149 7.7330 7.7798 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8930000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8930000 WRITING COORDINATES TO RESTART FILE AT STEP 8930000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8930000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8931000 79.0243 -49.6328 -58.367 -49.6348 -35.5605 -5.85206 -58.3687 -5.85207 108.986 GPRESSURE: 8931000 80.5563 -109.277 -37.1114 7.76516 11.0331 44.5306 -95.4402 30.4288 155.783 PRESSAVG: 8931000 20.6838 16.3882 25.4528 16.3882 2.42701 -2.90301 25.4528 -2.90302 -30.2675 GPRESSAVG: 8931000 20.6873 16.3526 25.5796 16.1116 2.39851 -3.01376 25.1721 -2.83663 -30.2855 TIMING: 8931000 CPU: 23473.4, 0.00275405/step Wall: 23473.4, 0.00275405/step, 0.817801 hours remaining, 207.984375 MB of memory in use. ENERGY: 8931000 655.9039 1808.7234 1714.5433 99.6731 -212365.4785 18377.3922 0.0000 0.0000 34555.4790 -155153.7636 299.6830 -189709.2426 -155062.8916 300.0723 50.8165 82.4574 560766.0947 -2.3856 -2.3999 PRESSURE: 8932000 35.6508 -176.448 -191.834 -176.448 -142.759 55.9888 -191.835 55.9894 -61.3319 GPRESSURE: 8932000 87.11 -253.637 -155.662 -86.7484 -102.591 25.3044 -206.872 -6.31092 -54.107 PRESSAVG: 8932000 -13.6145 -28.6432 9.30858 -28.6432 20.1353 -36.1213 9.30859 -36.1213 -18.0003 GPRESSAVG: 8932000 -13.9031 -28.6354 8.99731 -28.7703 20.4057 -35.7862 9.68656 -36.1562 -17.7818 TIMING: 8932000 CPU: 23475.9, 0.00258813/step Wall: 23475.9, 0.00258813/step, 0.767811 hours remaining, 207.984375 MB of memory in use. ENERGY: 8932000 595.1354 1766.2283 1731.8290 105.8359 -212218.9091 17981.4786 0.0000 0.0000 34589.0198 -155449.3821 299.9739 -190038.4019 -155362.4616 299.2252 -56.1466 -23.1961 561319.0260 -3.8265 -3.7597 LDB: ============= START OF LOAD BALANCING ============== 23479.9 LDB: ============== END OF LOAD BALANCING =============== 23479.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23479.9 LDB: ============= START OF LOAD BALANCING ============== 23480.1 LDB: Largest compute 5795 load 0.023027 is 19.2% of average load 0.119740 LDB: Average compute 0.001324 is 1.1% of average load 0.119740 LDB: TIME 23480.1 LOAD: AVG 0.11974 MAX 0.167671 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.859 MB LDB: TIME 23480.1 LOAD: AVG 0.11974 MAX 0.167671 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.859 MB LDB: TIME 23480.1 LOAD: AVG 0.11974 MAX 0.167671 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.859 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23480.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23480.1 PRESSURE: 8933000 -178.031 -6.02893 -16.557 -6.02907 153.111 69.8325 -16.5566 69.8332 28.0666 GPRESSURE: 8933000 -133.254 -106.423 74.0851 34.9385 210.053 53.9071 -139.065 64.0199 20.2337 PRESSAVG: 8933000 -28.3824 -20.3983 29.655 -20.3983 29.8748 11.6063 29.6551 11.6064 -2.6959 GPRESSAVG: 8933000 -28.0944 -20.3481 29.9657 -19.9637 29.6227 11.0048 29.4261 11.7277 -2.53791 TIMING: 8933000 CPU: 23478.5, 0.00259484/step Wall: 23478.5, 0.00259484/step, 0.769083 hours remaining, 209.140625 MB of memory in use. ENERGY: 8933000 617.1679 1783.2565 1720.3088 103.1243 -212715.9941 18291.3524 0.0000 0.0000 34529.1128 -155671.6714 299.4544 -190200.7841 -155580.1842 298.8396 1.0491 32.3442 559825.9794 -0.4012 -0.3366 PRESSURE: 8934000 25.6502 -16.3626 -49.5733 -16.3628 -29.2318 252.19 -49.5727 252.189 -73.4032 GPRESSURE: 8934000 27.5805 -91.1154 -38.0384 -3.35945 21.3089 248.671 -43.6079 305.023 -12.143 PRESSAVG: 8934000 2.95881 -7.17794 15.0517 -7.17793 6.91753 15.0535 15.0517 15.0536 -26.7904 GPRESSAVG: 8934000 2.93996 -6.65251 14.1978 -7.55219 7.17089 15.4156 15.6124 14.7559 -26.8624 TIMING: 8934000 CPU: 23481.1, 0.00257331/step Wall: 23481.1, 0.00257331/step, 0.761985 hours remaining, 209.207031 MB of memory in use. ENERGY: 8934000 622.8068 1780.2456 1724.3274 97.4419 -212394.3915 18199.1560 0.0000 0.0000 34497.1889 -155473.2250 299.1775 -189970.4139 -155374.7912 298.8090 -25.6616 12.2488 561463.4974 -5.6380 -5.5839 PRESSURE: 8935000 110.213 -10.344 -121.876 -10.3442 6.9586 -105.164 -121.875 -105.163 -9.48431 GPRESSURE: 8935000 116.389 -75.1317 -74.9603 -15.2665 18.6788 -68.4049 -152.06 -113.433 73.223 PRESSAVG: 8935000 1.91514 -35.6228 -44.71 -35.6228 10.2422 25.3083 -44.71 25.3083 11.878 GPRESSAVG: 8935000 2.06386 -36.459 -44.665 -35.1864 9.87687 25.5597 -45.2031 25.2234 11.7582 TIMING: 8935000 CPU: 23483.7, 0.00259045/step Wall: 23483.7, 0.00259045/step, 0.76634 hours remaining, 209.207031 MB of memory in use. ENERGY: 8935000 630.8075 1780.1282 1700.1119 103.9199 -212468.9299 18596.4197 0.0000 0.0000 34473.1592 -155184.3835 298.9691 -189657.5426 -155084.2679 299.3449 35.8959 69.4301 563442.5566 8.0118 7.8996 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8935000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8935000 WRITING COORDINATES TO RESTART FILE AT STEP 8935000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8935000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8936000 -150.09 -68.431 18.92 -68.4309 -32.7007 -39.6103 18.9197 -39.6091 -138.431 GPRESSURE: 8936000 -125.748 -55.1893 15.2641 62.7264 -23.6471 -8.76707 -14.4393 -90.9285 -64.6777 PRESSAVG: 8936000 -0.438406 2.23715 12.9414 2.23709 0.292518 -37.1769 12.9414 -37.177 2.81464 GPRESSAVG: 8936000 -0.451732 2.73062 13.0822 1.73662 0.786774 -37.0694 12.9141 -37.2886 2.61853 TIMING: 8936000 CPU: 23486.3, 0.00264052/step Wall: 23486.3, 0.00264052/step, 0.78042 hours remaining, 209.332031 MB of memory in use. ENERGY: 8936000 563.6555 1752.5658 1698.8509 91.2158 -212129.8909 18096.4450 0.0000 0.0000 34693.3036 -155233.8542 300.8783 -189927.1578 -155138.0881 298.9719 -107.0738 -71.3576 562253.4570 0.8896 0.9845 LDB: ============= START OF LOAD BALANCING ============== 23490.3 LDB: ============== END OF LOAD BALANCING =============== 23490.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23490.3 LDB: ============= START OF LOAD BALANCING ============== 23490.5 LDB: Largest compute 5796 load 0.022591 is 18.9% of average load 0.119714 LDB: Average compute 0.001329 is 1.1% of average load 0.119714 LDB: TIME 23490.5 LOAD: AVG 0.119714 MAX 0.167363 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.809 MB LDB: TIME 23490.5 LOAD: AVG 0.119714 MAX 0.167363 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.008 MB LDB: TIME 23490.5 LOAD: AVG 0.119714 MAX 0.167363 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.008 MB LDB: ============== END OF LOAD BALANCING =============== 23490.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23490.5 PRESSURE: 8937000 116.622 -8.32371 93.7331 -8.32386 -237.052 -7.16495 93.7333 -7.16379 -55.1801 GPRESSURE: 8937000 93.3446 -25.3775 61.635 -43.8562 -150.133 35.1422 73.0105 6.65463 -16.1905 PRESSAVG: 8937000 19.0225 -18.978 -6.55989 -18.978 -21.9869 -2.86379 -6.55988 -2.8638 9.66412 GPRESSAVG: 8937000 19.0279 -18.8958 -6.86948 -19.081 -22.2156 -3.16278 -6.58144 -2.24868 10.0315 TIMING: 8937000 CPU: 23488.9, 0.00259883/step Wall: 23488.9, 0.00259883/step, 0.767376 hours remaining, 209.335938 MB of memory in use. ENERGY: 8937000 618.8233 1763.9527 1715.8034 102.4692 -211977.8812 18168.4479 0.0000 0.0000 34453.9805 -155154.4043 298.8028 -189608.3848 -155061.2121 299.7652 -58.5368 -24.3263 563342.9496 2.2333 2.2813 PRESSURE: 8938000 -180.173 153.927 -52.1034 153.927 9.1198 98.8934 -52.1041 98.8923 49.1118 GPRESSURE: 8938000 -173.314 193.96 -42.3267 137.176 103.03 175.992 9.63243 54.8964 40.8951 PRESSAVG: 8938000 9.27242 14.3254 -31.3672 14.3254 -1.99663 -2.92942 -31.3673 -2.92939 -8.23657 GPRESSAVG: 8938000 9.12023 14.4459 -31.3395 14.184 -1.96461 -2.77095 -31.0195 -2.87848 -8.23959 TIMING: 8938000 CPU: 23491.5, 0.00259201/step Wall: 23491.5, 0.00259201/step, 0.764642 hours remaining, 209.355469 MB of memory in use. ENERGY: 8938000 584.2042 1863.1781 1716.0264 95.8331 -212036.5246 18121.4010 0.0000 0.0000 34350.4688 -155305.4130 297.9051 -189655.8818 -155217.7902 299.1682 -40.6470 -9.7965 561536.2068 -0.3203 -0.3613 PRESSURE: 8939000 -258.499 207.234 -33.5337 207.235 -222.41 1.67404 -33.5337 1.6731 -157.242 GPRESSURE: 8939000 -202.085 165.704 -52.9569 241.673 -216.551 68.4952 2.63686 -18.2426 -118.933 PRESSAVG: 8939000 -31.9514 -35.6584 14.3364 -35.6584 -1.26677 -17.1152 14.3365 -17.1152 54.3821 GPRESSAVG: 8939000 -31.7751 -36.1777 14.7601 -35.3372 -1.47992 -17.2816 14.2544 -16.9935 54.5804 TIMING: 8939000 CPU: 23494.1, 0.00257806/step Wall: 23494.1, 0.00257806/step, 0.759812 hours remaining, 209.355469 MB of memory in use. ENERGY: 8939000 580.2498 1734.4310 1718.1432 101.9613 -211877.4669 17760.4660 0.0000 0.0000 34610.0577 -155372.1578 300.1564 -189982.2154 -155284.8207 300.1145 -212.7172 -179.1894 560955.0045 7.0547 7.1085 PRESSURE: 8940000 -38.2321 161.42 -30.4837 161.42 -5.1172 51.8597 -30.4825 51.8581 -161.886 GPRESSURE: 8940000 1.11902 138.795 -138.703 111.328 51.9516 17.934 40.503 79.949 -152.449 PRESSAVG: 8940000 -5.08026 20.88 5.93343 20.8799 -11.7618 -4.88307 5.9334 -4.88306 30.7722 GPRESSAVG: 8940000 -5.10241 21.4771 5.56054 20.343 -11.4859 -4.90202 5.99208 -4.70422 30.814 TIMING: 8940000 CPU: 23496.7, 0.00257801/step Wall: 23496.7, 0.00257801/step, 0.75908 hours remaining, 209.437500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8940000 618.9234 1780.7003 1703.5411 90.7814 -212143.5044 18128.0850 0.0000 0.0000 34522.0001 -155299.4730 299.3927 -189821.4731 -155210.7925 299.4044 -68.4116 -33.1261 561936.6049 4.6434 4.7419 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8940000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8940000 WRITING COORDINATES TO RESTART FILE AT STEP 8940000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8940000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 23500.6 LDB: ============== END OF LOAD BALANCING =============== 23500.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23500.6 LDB: ============= START OF LOAD BALANCING ============== 23500.9 LDB: Largest compute 5795 load 0.021851 is 18.2% of average load 0.119739 LDB: Average compute 0.001324 is 1.1% of average load 0.119739 LDB: TIME 23500.9 LOAD: AVG 0.119739 MAX 0.169758 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.84 MB LDB: TIME 23500.9 LOAD: AVG 0.119739 MAX 0.169758 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.914 MB LDB: TIME 23500.9 LOAD: AVG 0.119739 MAX 0.169758 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.914 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23500.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23500.9 PRESSURE: 8941000 -169.837 85.3956 -5.34761 85.3967 39.756 -135.585 -5.34799 -135.584 -20.5054 GPRESSURE: 8941000 -108.684 114.467 -62.9174 112.057 29.5684 -103.751 -71.6617 -215.693 29.826 PRESSAVG: 8941000 -8.16329 20.9776 9.46767 20.9776 24.4699 -24.1278 9.46767 -24.1278 -2.46173 GPRESSAVG: 8941000 -7.87578 20.2612 9.78928 21.5746 24.0312 -23.9268 9.47115 -24.671 -2.41074 TIMING: 8941000 CPU: 23499.3, 0.00261447/step Wall: 23499.3, 0.00261447/step, 0.769089 hours remaining, 207.910156 MB of memory in use. ENERGY: 8941000 611.3161 1789.7068 1723.2253 97.1410 -212327.9005 18209.4204 0.0000 0.0000 34622.6541 -155274.4369 300.2656 -189897.0909 -155182.4328 299.3177 -50.1954 -16.4299 563141.4772 4.6149 4.5815 PRESSURE: 8942000 49.774 140.025 -2.38284 140.026 -140.661 4.6943 -2.3819 4.69422 92.3846 GPRESSURE: 8942000 48.572 158.378 2.52816 107.952 -96.9105 -33.3245 -21.5693 -43.836 144.217 PRESSAVG: 8942000 -8.0973 30.4596 -15.5285 30.4596 -7.46738 6.83691 -15.5285 6.83691 13.2698 GPRESSAVG: 8942000 -8.07779 31.0151 -15.3477 30.163 -7.61232 6.75285 -15.5832 7.10898 13.1145 TIMING: 8942000 CPU: 23501.9, 0.00259057/step Wall: 23501.9, 0.00259057/step, 0.76134 hours remaining, 207.910156 MB of memory in use. ENERGY: 8942000 612.4310 1771.2048 1726.2146 117.3667 -212219.8725 18246.2394 0.0000 0.0000 34592.1956 -155154.2205 300.0015 -189746.4161 -155055.2632 299.8400 0.4991 31.9595 562371.6021 -0.7650 -0.8586 PRESSURE: 8943000 -266.097 90.7121 -135.175 90.7112 -61.5455 -97.104 -135.174 -97.1032 -200.215 GPRESSURE: 8943000 -253.307 96.6485 -80.2312 117.872 -1.10636 -91.8612 -196.145 -16.8141 -177.708 PRESSAVG: 8943000 -11.5392 0.186705 14.4683 0.186718 -12.3651 -11.6888 14.4683 -11.6889 24.393 GPRESSAVG: 8943000 -11.6697 0.845742 14.3776 -0.0630806 -12.1525 -11.4252 14.5089 -11.7765 24.3625 TIMING: 8943000 CPU: 23504.5, 0.00258465/step Wall: 23504.5, 0.00258465/step, 0.758881 hours remaining, 207.910156 MB of memory in use. ENERGY: 8943000 580.8895 1750.4223 1740.9259 107.8579 -211649.5505 17834.2684 0.0000 0.0000 34490.8386 -155144.3479 299.1224 -189635.1865 -155046.2542 299.8811 -175.9525 -144.0405 563526.0074 0.1629 0.1801 PRESSURE: 8944000 105.71 121.017 -70.5014 121.016 -10.8178 154.722 -70.5012 154.722 -31.9503 GPRESSURE: 8944000 151.149 112.102 8.49107 156.69 44.4179 144.604 -121.209 174.734 -38.1505 PRESSAVG: 8944000 7.4955 -2.50379 25.8822 -2.50381 4.37642 1.46689 25.8822 1.46691 -11.0761 GPRESSAVG: 8944000 7.55436 -3.50256 25.6949 -2.54748 4.46979 1.41227 25.7464 1.63045 -11.3154 TIMING: 8944000 CPU: 23507.1, 0.00259212/step Wall: 23507.1, 0.00259212/step, 0.760355 hours remaining, 207.910156 MB of memory in use. ENERGY: 8944000 608.8466 1745.2180 1705.8111 102.1210 -212756.0075 18435.9460 0.0000 0.0000 34308.4601 -155849.6048 297.5408 -190158.0649 -155766.4705 298.3587 20.9806 52.4721 561349.2185 0.2653 0.2362 LDB: ============= START OF LOAD BALANCING ============== 23511 LDB: ============== END OF LOAD BALANCING =============== 23511 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23511 LDB: ============= START OF LOAD BALANCING ============== 23511.3 LDB: Largest compute 5796 load 0.022211 is 18.6% of average load 0.119719 LDB: Average compute 0.001326 is 1.1% of average load 0.119719 LDB: TIME 23511.3 LOAD: AVG 0.119719 MAX 0.169445 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.078 MB LDB: TIME 23511.3 LOAD: AVG 0.119719 MAX 0.169445 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.281 MB LDB: TIME 23511.3 LOAD: AVG 0.119719 MAX 0.169445 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.281 MB LDB: ============== END OF LOAD BALANCING =============== 23511.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23511.3 PRESSURE: 8945000 -152.49 96.9241 -60.5143 96.9237 -200.393 -120.383 -60.5149 -120.383 -357.092 GPRESSURE: 8945000 -170.483 34.9178 -69.8354 73.2193 -190.711 -102.309 -110.645 -153.062 -257.795 PRESSAVG: 8945000 -14.7817 -4.13746 5.66692 -4.13747 -12.2377 9.69789 5.66695 9.69787 8.31264 GPRESSAVG: 8945000 -14.9428 -3.84313 5.94539 -4.12828 -12.284 9.61622 5.59276 10.0402 8.45333 TIMING: 8945000 CPU: 23509.7, 0.00260065/step Wall: 23509.7, 0.00260065/step, 0.762135 hours remaining, 208.843750 MB of memory in use. ENERGY: 8945000 646.2154 1743.5011 1720.9376 99.0602 -212740.4339 18168.1970 0.0000 0.0000 34419.4012 -155943.1214 298.5029 -190362.5226 -155849.8979 297.9457 -236.6584 -206.3296 560685.9652 -6.2356 -6.2578 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8945000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8945000 WRITING COORDINATES TO RESTART FILE AT STEP 8945000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8945000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8946000 -60.4545 3.39702 47.7319 3.39655 -80.1698 -131.913 47.7307 -131.912 -88.0638 GPRESSURE: 8946000 -36.6707 21.9929 -23.0044 131.709 -37.139 -125.451 27.4705 -128.503 -54.4987 PRESSAVG: 8946000 31.9882 2.68931 -0.86807 2.68929 0.314343 -16.2357 -0.868092 -16.2357 -26.4354 GPRESSAVG: 8946000 32.035 2.3117 -1.10745 2.77185 0.500074 -16.4526 -0.651229 -16.0517 -26.7285 TIMING: 8946000 CPU: 23512.3, 0.00266616/step Wall: 23512.3, 0.00266616/step, 0.780592 hours remaining, 208.949219 MB of memory in use. ENERGY: 8946000 594.9132 1783.2302 1684.1835 108.2651 -212191.8233 18052.9159 0.0000 0.0000 34246.7836 -155721.5319 297.0059 -189968.3155 -155628.8506 297.6565 -76.2293 -42.7695 562331.0395 1.9557 1.9355 PRESSURE: 8947000 406.343 50.0117 -139.469 50.0119 251.053 142.31 -139.468 142.31 -140.116 GPRESSURE: 8947000 427.808 4.29412 -88.4931 44.3655 246.499 117.087 -87.7 153.196 -53.4318 PRESSAVG: 8947000 -17.8351 -13.5774 -11.5324 -13.5773 23.6765 3.2244 -11.5324 3.2244 14.1979 GPRESSAVG: 8947000 -17.7403 -13.4812 -11.5191 -13.692 23.5829 4.02815 -11.5695 2.66215 14.6566 TIMING: 8947000 CPU: 23514.9, 0.00258212/step Wall: 23514.9, 0.00258212/step, 0.755271 hours remaining, 208.949219 MB of memory in use. ENERGY: 8947000 616.5816 1829.2028 1700.5055 92.5893 -213398.3685 18683.0987 0.0000 0.0000 34327.9418 -156148.4487 297.7097 -190476.3905 -156053.5391 297.3877 172.4265 206.9584 560190.5526 6.6798 6.8331 PRESSURE: 8948000 -135.594 -86.6261 30.2881 -86.6265 115.629 43.3888 30.2876 43.3902 119.856 GPRESSURE: 8948000 -129.298 -99.1194 49.8165 -68.5443 164.57 155.577 -47.1394 -19.3177 168.35 PRESSAVG: 8948000 1.61351 -11.745 12.8375 -11.745 19.0584 -8.65419 12.8375 -8.6542 -11.4044 GPRESSAVG: 8948000 1.75099 -11.5554 12.8736 -11.9452 19.2242 -9.0686 12.5548 -8.56392 -11.686 TIMING: 8948000 CPU: 23517.5, 0.00258795/step Wall: 23517.5, 0.00258795/step, 0.756255 hours remaining, 208.949219 MB of memory in use. ENERGY: 8948000 657.0324 1838.8811 1724.1154 101.8841 -212683.8778 18507.1864 0.0000 0.0000 34424.6740 -155430.1045 298.5486 -189854.7785 -155344.1313 298.0043 33.2967 67.8740 560730.9613 3.0892 3.0964 LDB: ============= START OF LOAD BALANCING ============== 23521.4 LDB: ============== END OF LOAD BALANCING =============== 23521.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23521.4 LDB: ============= START OF LOAD BALANCING ============== 23521.7 LDB: Largest compute 5796 load 0.023997 is 20.1% of average load 0.119605 LDB: Average compute 0.001330 is 1.1% of average load 0.119605 LDB: TIME 23521.7 LOAD: AVG 0.119605 MAX 0.167236 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.656 MB LDB: TIME 23521.7 LOAD: AVG 0.119605 MAX 0.167236 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.773 MB LDB: TIME 23521.7 LOAD: AVG 0.119605 MAX 0.167236 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.773 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23521.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23521.7 PRESSURE: 8949000 -26.1281 -138.038 -137.766 -138.038 -204.365 -40.0013 -137.766 -40.0021 -346.564 GPRESSURE: 8949000 -24.2077 -166.857 -125.149 -109.242 -167.421 -6.47001 -156.813 -73.6014 -293.293 PRESSAVG: 8949000 24.3656 -39.4332 -30.5903 -39.4332 -9.10441 19.0001 -30.5904 19.0001 4.52319 GPRESSAVG: 8949000 24.4802 -39.6507 -30.4702 -39.3882 -9.22227 19.1282 -30.6122 18.9053 4.91098 TIMING: 8949000 CPU: 23520.1, 0.00260352/step Wall: 23520.1, 0.00260352/step, 0.760083 hours remaining, 207.269531 MB of memory in use. ENERGY: 8949000 626.4151 1880.3535 1728.0343 96.6962 -211931.8082 17979.3442 0.0000 0.0000 34318.0894 -155302.8754 297.6243 -189620.9648 -155210.4354 299.4770 -192.3526 -161.6403 561344.4398 6.5948 6.7230 PRESSURE: 8950000 86.8692 137.885 119.919 137.886 252.982 102.893 119.918 102.892 71.0187 GPRESSURE: 8950000 103.753 160.812 143.291 99.4911 283.498 161.947 99.5325 28.1641 117.526 PRESSAVG: 8950000 15.9355 31.9507 -31.4229 31.9508 -11.3721 -5.13346 -31.4229 -5.13344 -13.8989 GPRESSAVG: 8950000 16.0269 32.5062 -31.4785 32.2155 -11.7148 -5.54595 -31.3442 -5.40316 -13.8211 TIMING: 8950000 CPU: 23522.7, 0.00258039/step Wall: 23522.7, 0.00258039/step, 0.752613 hours remaining, 207.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8950000 587.7827 1809.1296 1693.8281 96.9400 -212668.6826 18432.6696 0.0000 0.0000 34650.1475 -155398.1851 300.5040 -190048.3326 -155308.1483 299.0590 136.9567 168.2588 561816.6456 -3.1119 -3.1697 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8950000 WRITING VELOCITIES TO RESTART FILE AT STEP 8950000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8950000 WRITING COORDINATES TO RESTART FILE AT STEP 8950000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8951000 -54.5344 1.83436 61.3819 1.83396 -139.106 58.6963 61.3814 58.6958 -179.829 GPRESSURE: 8951000 -29.4405 -17.6336 39.5112 54.8429 -70.3333 1.50597 140.008 110.501 -180.181 PRESSAVG: 8951000 38.0211 -17.0349 -2.83826 -17.0349 -16.3475 -19.2129 -2.83826 -19.2129 -16.8643 GPRESSAVG: 8951000 38.1153 -17.6142 -2.4899 -16.9753 -16.2044 -19.0357 -2.88609 -18.8751 -17.3567 TIMING: 8951000 CPU: 23525.3, 0.00261145/step Wall: 23525.3, 0.00261145/step, 0.760949 hours remaining, 207.269531 MB of memory in use. ENERGY: 8951000 626.5699 1800.5996 1727.6066 110.1184 -211885.4879 18067.0673 0.0000 0.0000 34363.9251 -155189.6012 298.0218 -189553.5262 -155103.5038 299.6472 -124.4899 -93.3182 562709.0160 1.6031 1.5181 PRESSURE: 8952000 -115.657 -11.5356 -10.7923 -11.5351 -113.291 14.2629 -10.7917 14.2637 110.384 GPRESSURE: 8952000 -41.3553 22.1532 -112.533 -76.9111 -68.8332 -89.6658 36.3979 74.0359 105.919 PRESSAVG: 8952000 -11.1096 2.88561 -4.59551 2.8856 -4.07156 -14.6069 -4.59551 -14.6069 0.590048 GPRESSAVG: 8952000 -11.2202 2.94066 -5.14474 2.90561 -4.16798 -14.7101 -4.47222 -14.4751 0.904059 TIMING: 8952000 CPU: 23527.9, 0.00258074/step Wall: 23527.9, 0.00258074/step, 0.751282 hours remaining, 207.269531 MB of memory in use. ENERGY: 8952000 615.9228 1753.9261 1702.1622 101.5475 -212491.2038 18347.3997 0.0000 0.0000 34536.4340 -155433.8116 299.5179 -189970.2455 -155329.1602 299.0492 -39.5211 -1.4231 562627.7390 -4.8637 -4.8280 LDB: ============= START OF LOAD BALANCING ============== 23531.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 23531.8 LDB: =============== DONE WITH MIGRATION ================ 23531.8 LDB: ============= START OF LOAD BALANCING ============== 23532.1 LDB: Largest compute 5796 load 0.022643 is 18.9% of average load 0.119680 LDB: Average compute 0.001327 is 1.1% of average load 0.119680 LDB: TIME 23532.1 LOAD: AVG 0.11968 MAX 0.166076 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.543 MB LDB: TIME 23532.1 LOAD: AVG 0.11968 MAX 0.166076 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.746 MB LDB: TIME 23532.1 LOAD: AVG 0.11968 MAX 0.166076 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.746 MB LDB: ============== END OF LOAD BALANCING =============== 23532.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23532.1 PRESSURE: 8953000 3.88412 91.9354 27.9039 91.9354 142.381 28.6223 27.904 28.622 50.9331 GPRESSURE: 8953000 89.3476 164.688 -17.6609 52.3145 127.739 -19.3329 -7.80801 -9.07789 81.03 PRESSAVG: 8953000 -1.0595 -6.2278 11.1058 -6.22782 -18.3116 36.8417 11.1058 36.8418 24.9909 GPRESSAVG: 8953000 -1.29129 -6.12229 10.9043 -5.99287 -18.0126 37.0096 11.3808 36.5163 24.8076 TIMING: 8953000 CPU: 23530.5, 0.00260582/step Wall: 23530.5, 0.00260582/step, 0.75786 hours remaining, 207.855469 MB of memory in use. ENERGY: 8953000 609.3187 1778.1006 1745.3564 101.2895 -212906.8692 18541.3319 0.0000 0.0000 34647.7443 -155483.7280 300.4832 -190131.4722 -155392.2050 299.0794 65.7326 99.3721 561263.5114 1.8733 1.8346 PRESSURE: 8954000 154.379 -21.9179 -146.822 -21.9185 83.9216 -1.35422 -146.823 -1.35416 23.4976 GPRESSURE: 8954000 205.627 56.5088 -111.695 -102.449 75.2359 -55.9561 -141.537 29.5031 71.8716 PRESSAVG: 8954000 -29.1956 16.3 4.95075 16.3 11.6434 13.889 4.9507 13.889 16.2227 GPRESSAVG: 8954000 -29.2599 16.2519 5.30179 15.8296 11.3966 13.7404 4.65299 14.393 16.3516 TIMING: 8954000 CPU: 23533.1, 0.00259198/step Wall: 23533.1, 0.00259198/step, 0.753114 hours remaining, 207.855469 MB of memory in use. ENERGY: 8954000 619.0971 1737.4630 1719.5745 108.1485 -212624.6244 18478.5156 0.0000 0.0000 34453.0205 -155508.8051 298.7945 -189961.8256 -155419.0553 299.0435 87.2661 117.5782 561683.2933 -0.4431 -0.5039 PRESSURE: 8955000 -0.539902 83.9499 30.7037 83.9492 38.5796 2.88319 30.7043 2.88386 363.418 GPRESSURE: 8955000 78.2621 60.0069 55.6603 89.338 64.8138 27.4472 61.6183 -90.1852 344.91 PRESSAVG: 8955000 38.6415 -4.1584 20.9657 -4.15845 -6.82681 -5.52569 20.9657 -5.52569 -15.3342 GPRESSAVG: 8955000 38.6159 -4.36829 20.4798 -4.06725 -6.58452 -5.81236 21.5607 -5.83836 -15.6574 TIMING: 8955000 CPU: 23535.7, 0.00258943/step Wall: 23535.7, 0.00258943/step, 0.751653 hours remaining, 207.855469 MB of memory in use. ENERGY: 8955000 581.5502 1795.5859 1753.4229 97.7203 -213017.2973 18586.2479 0.0000 0.0000 34477.2052 -155725.5650 299.0042 -190202.7702 -155631.3105 298.6241 133.8194 162.6618 560137.4805 5.4935 5.4580 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8955000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8955000 WRITING COORDINATES TO RESTART FILE AT STEP 8955000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8955000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8956000 72.5639 -80.7459 73.7301 -80.7451 -61.6751 -98.7706 73.7302 -98.7721 -57.3641 GPRESSURE: 8956000 114.441 -88.1898 177.733 -40.6395 -56.5499 -59.2114 84.7033 -88.4359 1.69041 PRESSAVG: 8956000 27.2922 4.09679 31.8282 4.09682 -35.1535 -8.6177 31.8282 -8.61766 2.69213 GPRESSAVG: 8956000 27.3111 3.94627 32.1803 3.73554 -35.0323 -8.82461 31.7016 -8.30921 2.82224 TIMING: 8956000 CPU: 23538.3, 0.00262283/step Wall: 23538.3, 0.00262283/step, 0.760621 hours remaining, 207.855469 MB of memory in use. ENERGY: 8956000 594.4581 1802.3169 1726.1287 96.3063 -212491.7217 18313.3388 0.0000 0.0000 34478.2813 -155480.8917 299.0135 -189959.1730 -155380.6758 298.3124 -15.4918 19.8605 561754.1550 -1.7230 -1.6330 LDB: ============= START OF LOAD BALANCING ============== 23542.2 LDB: ============== END OF LOAD BALANCING =============== 23542.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23542.2 LDB: ============= START OF LOAD BALANCING ============== 23542.5 LDB: Largest compute 5795 load 0.023245 is 19.4% of average load 0.119720 LDB: Average compute 0.001335 is 1.1% of average load 0.119720 LDB: TIME 23542.5 LOAD: AVG 0.11972 MAX 0.16545 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.301 MB LDB: TIME 23542.5 LOAD: AVG 0.11972 MAX 0.16545 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.371 MB LDB: TIME 23542.5 LOAD: AVG 0.11972 MAX 0.16545 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.371 MB LDB: ============== END OF LOAD BALANCING =============== 23542.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23542.5 PRESSURE: 8957000 -102.673 -41.8259 -94.1523 -41.8257 -189.49 -266.5 -94.1519 -266.503 -15.9101 GPRESSURE: 8957000 -72.3891 100.987 -74.0345 -135.806 -180.563 -231.388 -103.796 -292.234 52.2934 PRESSAVG: 8957000 -12.3477 -2.00057 6.0053 -2.00052 28.9691 12.8321 6.00527 12.8321 -30.2847 GPRESSAVG: 8957000 -12.517 -2.0633 5.92923 -1.81307 29.0291 12.9319 5.69725 12.8933 -30.1455 TIMING: 8957000 CPU: 23540.9, 0.00260393/step Wall: 23540.9, 0.00260393/step, 0.754416 hours remaining, 209.871094 MB of memory in use. ENERGY: 8957000 633.5504 1793.8263 1725.3298 101.8273 -212717.8292 18284.2755 0.0000 0.0000 34636.9089 -155542.1108 300.3892 -190179.0197 -155450.8720 299.1523 -102.6911 -66.8864 562581.8424 -4.5545 -4.5444 PRESSURE: 8958000 -304.551 32.9809 -197.897 32.9798 -357.553 172.654 -197.896 172.655 -153.26 GPRESSURE: 8958000 -271.026 54.2952 -235.253 49.1256 -355.76 138.32 -138.619 139.39 -86.7313 PRESSAVG: 8958000 -12.6835 11.2277 -10.3205 11.2276 -6.17785 1.6019 -10.3205 1.60191 3.80746 GPRESSAVG: 8958000 -12.5509 11.3953 -10.3179 11.4133 -6.13214 1.82756 -10.0629 1.23193 3.66265 TIMING: 8958000 CPU: 23543.5, 0.00258949/step Wall: 23543.5, 0.00258949/step, 0.749513 hours remaining, 209.937500 MB of memory in use. ENERGY: 8958000 583.0950 1777.2873 1756.5343 102.0005 -211464.1235 17800.4643 0.0000 0.0000 34457.7770 -154986.9651 298.8357 -189444.7422 -154894.0270 299.6084 -271.7883 -237.8391 563207.4743 -5.0180 -5.0068 PRESSURE: 8959000 137.963 85.9461 -0.846153 85.9477 121.229 -51.9446 -0.846968 -51.9461 205.675 GPRESSURE: 8959000 162.013 75.6002 2.71045 100.823 186.517 -54.7963 -8.28121 -53.7627 201.876 PRESSAVG: 8959000 16.0254 7.13669 -24.7688 7.13668 -3.92479 5.16428 -24.7688 5.16428 -21.6323 GPRESSAVG: 8959000 16.0448 7.07729 -24.6059 7.06005 -3.88683 5.01385 -24.8522 5.95448 -21.5899 TIMING: 8959000 CPU: 23546.1, 0.00259136/step Wall: 23546.1, 0.00259136/step, 0.749334 hours remaining, 210.140625 MB of memory in use. ENERGY: 8959000 565.7870 1807.6215 1716.4177 111.1444 -212332.6943 18500.7559 0.0000 0.0000 34573.0861 -155057.8816 299.8357 -189630.9677 -154955.4158 299.6509 154.9560 183.4685 563744.9578 -3.1772 -3.1440 PRESSURE: 8960000 356.945 -42.4966 -44.7437 -42.4968 -65.0469 -112.809 -44.7429 -112.81 276.084 GPRESSURE: 8960000 399.577 -2.53311 -98.1824 -57.3983 -41.6469 -14.6842 -92.2765 -166.382 300.195 PRESSAVG: 8960000 -3.48437 30.7358 -8.1213 30.7358 -28.1601 -37.77 -8.12127 -37.77 16.349 GPRESSAVG: 8960000 -3.37591 30.3429 -8.55222 31.1532 -28.4572 -37.3922 -8.22821 -38.3634 16.5037 TIMING: 8960000 CPU: 23548.7, 0.00258451/step Wall: 23548.7, 0.00258451/step, 0.746636 hours remaining, 210.140625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8960000 607.3787 1856.8753 1750.7764 102.2475 -212850.6240 18572.2653 0.0000 0.0000 34700.4317 -155260.6490 300.9401 -189961.0807 -155166.4120 300.0570 189.3276 219.3750 560913.4789 -5.0985 -5.1098 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8960000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8960000 WRITING COORDINATES TO RESTART FILE AT STEP 8960000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8960000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 23552.7 LDB: ============== END OF LOAD BALANCING =============== 23552.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23552.7 LDB: ============= START OF LOAD BALANCING ============== 23553 LDB: Largest compute 5839 load 0.022284 is 18.6% of average load 0.119776 LDB: Average compute 0.001333 is 1.1% of average load 0.119776 LDB: TIME 23553 LOAD: AVG 0.119776 MAX 0.162759 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.945 MB LDB: TIME 23553 LOAD: AVG 0.119776 MAX 0.162759 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.949 MB LDB: TIME 23553 LOAD: AVG 0.119776 MAX 0.162759 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.949 MB LDB: ============== END OF LOAD BALANCING =============== 23553 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23553 PRESSURE: 8961000 -26.5541 71.8511 -91.8997 71.8499 -152.389 66.7728 -91.901 66.7723 -367.674 GPRESSURE: 8961000 -24.8724 72.9004 -26.2393 128.48 -84.5669 47.373 -106.476 106.443 -335.817 PRESSAVG: 8961000 10.4345 14.4353 -10.373 14.4353 16.8046 1.84471 -10.373 1.84471 -8.66298 GPRESSAVG: 8961000 10.4263 14.9611 -10.1615 14.3065 16.9781 1.43813 -10.542 1.85236 -8.79523 TIMING: 8961000 CPU: 23551.4, 0.00271805/step Wall: 23551.4, 0.00271805/step, 0.784459 hours remaining, 210.121094 MB of memory in use. ENERGY: 8961000 635.0252 1786.0330 1731.3342 102.6905 -212190.6996 18156.9211 0.0000 0.0000 34404.3154 -155374.3802 298.3721 -189778.6956 -155275.8775 298.9249 -182.2056 -148.4187 562576.9474 6.1920 6.2031 PRESSURE: 8962000 140.184 238.217 69.0043 238.217 -300.025 22.0182 69.0043 22.0179 -264.688 GPRESSURE: 8962000 153.859 202.196 110.704 221.272 -262.627 -39.5555 48.8379 -17.1045 -223.33 PRESSAVG: 8962000 -9.34616 17.9695 15.3041 17.9695 -6.1186 6.33247 15.3041 6.33241 15.5919 GPRESSAVG: 8962000 -9.45234 17.7523 15.3795 17.7012 -5.99626 5.80992 15.5062 6.66515 15.6846 TIMING: 8962000 CPU: 23554, 0.00257838/step Wall: 23554, 0.00257838/step, 0.743432 hours remaining, 210.324219 MB of memory in use. ENERGY: 8962000 583.6442 1815.9524 1725.7853 100.1422 -212362.2859 18032.5227 0.0000 0.0000 34696.1783 -155408.0609 300.9033 -190104.2392 -155311.6022 298.9460 -141.5097 -110.6994 560451.1312 0.0424 0.0787 PRESSURE: 8963000 93.4819 51.6756 -101.708 51.6763 62.883 26.3049 -101.709 26.3058 -98.1986 GPRESSURE: 8963000 151.03 -8.94881 -94.1056 72.8618 41.6434 87.7839 -92.3976 -90.7353 -26.0078 PRESSAVG: 8963000 20.0725 15.2908 -12.202 15.2908 -23.3516 -26.3329 -12.202 -26.3329 13.394 GPRESSAVG: 8963000 19.9978 14.9899 -11.8326 14.9867 -23.3545 -25.7634 -12.1226 -26.7461 13.4661 TIMING: 8963000 CPU: 23556.5, 0.00256861/step Wall: 23556.5, 0.00256861/step, 0.739902 hours remaining, 210.324219 MB of memory in use. ENERGY: 8963000 623.7999 1797.1313 1727.2511 93.2834 -212329.1666 18291.5314 0.0000 0.0000 34439.0316 -155357.1379 298.6731 -189796.1695 -155270.8905 299.1638 19.3888 55.5551 561704.0610 3.3716 3.3698 PRESSURE: 8964000 -36.0075 -162.846 -115.109 -162.845 -86.8915 -145.347 -115.108 -145.346 -92.5594 GPRESSURE: 8964000 -2.46432 -170.129 -118.566 -103.762 -15.5362 -123.351 -113.706 -142.747 -106.296 PRESSAVG: 8964000 6.48326 -30.4097 -1.51914 -30.4097 -20.3658 3.46555 -1.51912 3.46556 5.90969 GPRESSAVG: 8964000 6.45692 -30.2095 -1.83779 -30.0363 -20.3657 3.37307 -1.371 3.43861 5.8148 TIMING: 8964000 CPU: 23559.1, 0.00258648/step Wall: 23559.1, 0.00258648/step, 0.744331 hours remaining, 210.324219 MB of memory in use. ENERGY: 8964000 600.5089 1794.3151 1720.5247 111.5130 -212193.4942 17988.2025 0.0000 0.0000 34753.7805 -155224.6495 301.4028 -189978.4300 -155123.5924 299.6347 -71.8195 -41.4321 560223.2001 -2.6576 -2.6980 LDB: ============= START OF LOAD BALANCING ============== 23563 LDB: ============== END OF LOAD BALANCING =============== 23563 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23563.1 LDB: ============= START OF LOAD BALANCING ============== 23563.3 LDB: Largest compute 5796 load 0.022368 is 18.7% of average load 0.119747 LDB: Average compute 0.001332 is 1.1% of average load 0.119747 LDB: TIME 23563.3 LOAD: AVG 0.119747 MAX 0.167128 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.645 MB LDB: TIME 23563.3 LOAD: AVG 0.119747 MAX 0.167128 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.707 MB LDB: TIME 23563.3 LOAD: AVG 0.119747 MAX 0.167128 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.707 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23563.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23563.3 PRESSURE: 8965000 90.9309 -88.6321 143.175 -88.6316 96.1232 -39.1288 143.175 -39.1301 -0.525668 GPRESSURE: 8965000 200.478 -61.195 166.048 -47.3248 120.69 -56.9238 188.365 47.6924 -36.5969 PRESSAVG: 8965000 22.1353 -10.6861 28.4909 -10.6861 -23.7167 -11.4481 28.4909 -11.4481 6.09882 GPRESSAVG: 8965000 22.0192 -10.6783 28.4272 -11.0108 -23.6594 -11.2936 28.7525 -11.7678 6.1523 TIMING: 8965000 CPU: 23561.7, 0.0026029/step Wall: 23561.7, 0.0026029/step, 0.748333 hours remaining, 209.484375 MB of memory in use. ENERGY: 8965000 637.3618 1766.6258 1721.8873 99.0604 -212633.7706 18395.9124 0.0000 0.0000 34659.7393 -155353.1837 300.5872 -190012.9230 -155253.7674 299.6911 62.1761 94.8570 560710.9645 1.5058 1.5040 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8965000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8965000 WRITING COORDINATES TO RESTART FILE AT STEP 8965000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8965000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8966000 340.394 -149.348 -2.65009 -149.348 130.755 126.541 -2.65117 126.544 104.272 GPRESSURE: 8966000 327.968 -250.588 -82.2466 -75.2416 157.215 115.718 21.0325 169.316 185.832 PRESSAVG: 8966000 29.8244 -47.3012 39.7967 -47.3011 -23.3466 -10.6773 39.7967 -10.6772 10.4905 GPRESSAVG: 8966000 29.9854 -47.2613 39.7928 -47.1787 -23.4027 -10.3934 39.3436 -10.2446 10.3954 TIMING: 8966000 CPU: 23564.4, 0.00272109/step Wall: 23564.4, 0.00272109/step, 0.781559 hours remaining, 209.687500 MB of memory in use. ENERGY: 8966000 625.8447 1766.4502 1716.3763 105.2203 -212709.6880 18568.7618 0.0000 0.0000 34438.8616 -155488.1731 298.6717 -189927.0347 -155390.9964 299.1648 191.8070 223.6718 560630.7306 5.6561 5.6594 PRESSURE: 8967000 -113.233 -90.2777 33.0826 -90.2773 -256.474 -55.4242 33.083 -55.425 28.5869 GPRESSURE: 8967000 -85.2903 -95.5976 50.9625 -67.235 -200.852 -68.9514 77.7776 -111.132 49.3056 PRESSAVG: 8967000 -24.6756 -12.4345 5.24627 -12.4345 15.1945 6.55892 5.24627 6.55889 2.30687 GPRESSAVG: 8967000 -24.5454 -12.553 5.5004 -12.6389 15.1636 6.11779 5.06313 6.65989 2.12675 TIMING: 8967000 CPU: 23567, 0.00259269/step Wall: 23567, 0.00259269/step, 0.743959 hours remaining, 209.722656 MB of memory in use. ENERGY: 8967000 599.4447 1810.7806 1726.3183 101.2747 -211972.9183 18029.0990 0.0000 0.0000 34566.9938 -155139.0071 299.7829 -189706.0010 -155050.3028 299.3720 -113.7068 -78.9457 562033.3313 -2.3914 -2.4184 PRESSURE: 8968000 34.1945 57.0039 50.1467 57.0048 86.7439 4.34208 50.1469 4.34383 267.462 GPRESSURE: 8968000 37.3818 71.3961 60.3621 37.5801 161.584 30.4684 19.2776 -24.7525 284.192 PRESSAVG: 8968000 -4.21473 -24.967 -13.4216 -24.967 -3.64736 0.38216 -13.4216 0.382194 8.37407 GPRESSAVG: 8968000 -4.2307 -25.1537 -13.4845 -25.1691 -3.68846 0.683598 -13.0872 0.267543 8.17549 TIMING: 8968000 CPU: 23569.6, 0.00258287/step Wall: 23569.6, 0.00258287/step, 0.740422 hours remaining, 209.722656 MB of memory in use. ENERGY: 8968000 585.8605 1778.1860 1700.3090 95.7596 -212347.6308 18387.5641 0.0000 0.0000 34492.7528 -155307.1988 299.1390 -189799.9516 -155210.9381 299.3768 129.4667 161.0524 562175.8477 0.1707 0.0854 LDB: ============= START OF LOAD BALANCING ============== 23573.5 LDB: ============== END OF LOAD BALANCING =============== 23573.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23573.5 LDB: ============= START OF LOAD BALANCING ============== 23573.8 LDB: Largest compute 5796 load 0.022579 is 18.9% of average load 0.119728 LDB: Average compute 0.001329 is 1.1% of average load 0.119728 LDB: TIME 23573.8 LOAD: AVG 0.119728 MAX 0.164226 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.16 MB LDB: TIME 23573.8 LOAD: AVG 0.119728 MAX 0.164226 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.16 MB LDB: TIME 23573.8 LOAD: AVG 0.119728 MAX 0.164226 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.16 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23573.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23573.8 PRESSURE: 8969000 -145.053 38.0038 42.0522 38.0044 232.954 -34.6119 42.0523 -34.6116 82.8363 GPRESSURE: 8969000 -96.6299 -37.9223 61.9586 105.536 198.043 -123.999 112.322 6.95527 165.649 PRESSAVG: 8969000 11.0559 -26.5148 -4.22766 -26.5149 16.3363 -13.8681 -4.22767 -13.8681 -16.3435 GPRESSAVG: 8969000 10.6866 -26.4115 -4.27407 -26.3366 16.1448 -13.9673 -4.10166 -13.8488 -16.0036 TIMING: 8969000 CPU: 23572.2, 0.00260313/step Wall: 23572.2, 0.00260313/step, 0.745507 hours remaining, 207.730469 MB of memory in use. ENERGY: 8969000 576.2885 1796.9399 1697.2419 102.9964 -212828.9192 18518.5080 0.0000 0.0000 34668.8217 -155468.1227 300.6660 -190136.9444 -155381.2576 299.3794 56.9122 89.0205 562616.6653 3.6829 3.6093 PRESSURE: 8970000 157.49 147.887 14.8705 147.886 14.1673 171.338 14.8707 171.339 -71.7412 GPRESSURE: 8970000 123.891 147.573 68.9442 162.426 103.947 204.935 59.0085 109.401 -36.8205 PRESSAVG: 8970000 23.9368 -11.1515 12.5286 -11.1514 -1.96042 3.42589 12.5285 3.42592 -19.5767 GPRESSAVG: 8970000 24.2239 -11.2325 12.2071 -11.2124 -2.0938 3.31939 12.3693 3.56512 -19.7169 TIMING: 8970000 CPU: 23574.8, 0.00258506/step Wall: 23574.8, 0.00258506/step, 0.739614 hours remaining, 207.945312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8970000 609.3567 1778.1981 1709.2228 97.4178 -212242.8828 18189.4970 0.0000 0.0000 34472.8730 -155386.3176 298.9666 -189859.1905 -155289.5281 299.3640 33.3055 63.6724 561255.4244 0.7999 0.8044 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8970000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8970000 WRITING COORDINATES TO RESTART FILE AT STEP 8970000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8970000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8971000 -111.508 -52.5033 10.2323 -52.5029 -92.4543 44.5877 10.233 44.5879 43.7453 GPRESSURE: 8971000 -111.6 -28.1869 5.66318 -65.863 -7.96957 -7.45735 110.013 102.565 53.6626 PRESSAVG: 8971000 -9.98461 12.1595 -8.50126 12.1595 -3.05313 -5.23566 -8.50131 -5.23565 -0.630951 GPRESSAVG: 8971000 -9.99942 12.102 -8.37392 12.4455 -3.05223 -5.18494 -8.19102 -5.68029 -0.676927 TIMING: 8971000 CPU: 23577.4, 0.00260787/step Wall: 23577.4, 0.00260787/step, 0.745416 hours remaining, 207.945312 MB of memory in use. ENERGY: 8971000 641.4467 1749.7745 1728.5957 103.8936 -212649.6588 18342.5282 0.0000 0.0000 34647.2811 -155436.1391 300.4792 -190083.4202 -155344.2654 299.6933 -53.4056 -21.9691 561203.4952 -4.5562 -4.5762 PRESSURE: 8972000 34.3289 -52.7548 103.563 -52.7557 190.578 166.862 103.563 166.862 39.271 GPRESSURE: 8972000 41.4909 -56.2781 93.6062 -30.4071 220.621 165.816 69.1464 125.823 110.804 PRESSAVG: 8972000 -5.53613 10.6754 4.26154 10.6754 -28.4738 22.2292 4.26155 22.2291 30.0997 GPRESSAVG: 8972000 -5.49911 11.4167 4.11362 9.94891 -28.2458 21.681 4.07085 22.4504 29.9342 TIMING: 8972000 CPU: 23580, 0.00258518/step Wall: 23580, 0.00258518/step, 0.738212 hours remaining, 207.945312 MB of memory in use. ENERGY: 8972000 608.4231 1794.3259 1701.9090 99.1617 -212468.6354 18496.9149 0.0000 0.0000 34545.1184 -155222.7824 299.5932 -189767.9008 -155129.5011 299.3737 88.0593 124.3051 562396.5961 -1.3034 -1.2702 LDB: ============= START OF LOAD BALANCING ============== 23583.9 LDB: ============== END OF LOAD BALANCING =============== 23583.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23583.9 LDB: ============= START OF LOAD BALANCING ============== 23584.2 LDB: Largest compute 5796 load 0.022772 is 19.0% of average load 0.119756 LDB: Average compute 0.001330 is 1.1% of average load 0.119756 LDB: TIME 23584.2 LOAD: AVG 0.119756 MAX 0.169097 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.387 MB LDB: TIME 23584.2 LOAD: AVG 0.119756 MAX 0.169097 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.391 MB LDB: TIME 23584.2 LOAD: AVG 0.119756 MAX 0.169097 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.391 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23584.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23584.2 PRESSURE: 8973000 -295.702 -1.80761 -2.00908 -1.80818 52.8764 126.825 -2.00949 126.823 -119.772 GPRESSURE: 8973000 -217.894 -47.3295 67.9036 -39.7715 76.4075 136.739 -39.1792 167.832 -112.527 PRESSAVG: 8973000 16.7958 -15.7593 9.72176 -15.7593 -28.3561 38.2804 9.72176 38.2804 2.75351 GPRESSAVG: 8973000 16.5199 -15.8136 9.89512 -15.4487 -28.2434 38.4593 9.8468 38.449 2.6904 TIMING: 8973000 CPU: 23582.6, 0.00259167/step Wall: 23582.6, 0.00259167/step, 0.739346 hours remaining, 207.046875 MB of memory in use. ENERGY: 8973000 601.4353 1792.1130 1748.6450 97.2167 -211776.5561 17959.7863 0.0000 0.0000 34651.3944 -154925.9655 300.5149 -189577.3598 -154828.9582 300.1189 -120.8656 -84.6714 562831.5974 -2.9356 -3.0110 PRESSURE: 8974000 -126.305 -53.4484 -91.8984 -53.448 -247.256 7.30262 -91.8984 7.30169 -248.36 GPRESSURE: 8974000 -13.6071 -23.2978 -78.7091 28.4142 -254.441 -12.2495 -63.0348 16.8636 -244.415 PRESSAVG: 8974000 22.4336 17.4393 -19.5291 17.4393 16.6785 23.8345 -19.5291 23.8346 -34.4382 GPRESSAVG: 8974000 22.6491 17.213 -19.8904 17.6991 16.4004 24.2852 -19.4678 23.2857 -34.6435 TIMING: 8974000 CPU: 23585.2, 0.00257792/step Wall: 23585.2, 0.00257792/step, 0.734708 hours remaining, 207.250000 MB of memory in use. ENERGY: 8974000 618.9715 1794.9930 1699.1616 99.9518 -211790.2952 18080.6466 0.0000 0.0000 34552.7275 -154943.8433 299.6592 -189496.5708 -154854.6426 300.5187 -207.3072 -170.8209 563757.6066 1.5580 1.4687 PRESSURE: 8975000 96.1536 -5.63016 -50.9857 -5.63043 -161.324 -192.295 -50.9848 -192.296 -173.786 GPRESSURE: 8975000 118.569 -18.8692 -94.3354 -39.92 -123.913 -316.454 -42.3503 -248.145 -135.945 PRESSAVG: 8975000 18.1625 15.4917 22.441 15.4917 -1.36071 -32.9765 22.441 -32.9766 5.45391 GPRESSAVG: 8975000 17.9602 15.8405 22.6959 15.2867 -1.25632 -33.4038 22.2953 -32.6217 5.75112 TIMING: 8975000 CPU: 23587.7, 0.0025693/step Wall: 23587.7, 0.0025693/step, 0.731538 hours remaining, 207.250000 MB of memory in use. ENERGY: 8975000 579.8726 1831.9636 1723.3984 103.8639 -211938.2832 17977.7443 0.0000 0.0000 34616.6593 -155104.7810 300.2136 -189721.4403 -155008.6368 300.8353 -79.6521 -47.0962 562666.3451 7.4186 7.4850 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8975000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8975000 WRITING COORDINATES TO RESTART FILE AT STEP 8975000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8975000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8976000 -164.6 -143.457 157.433 -143.457 -24.9014 279.95 157.434 279.95 -259.136 GPRESSURE: 8976000 -131.937 -183.471 127.51 -170.484 -13.4306 314.864 132.765 246.841 -195.423 PRESSAVG: 8976000 -12.1133 -16.2814 -9.96897 -16.2814 9.97778 14.2166 -9.96894 14.2166 5.87538 GPRESSAVG: 8976000 -11.9161 -16.0117 -9.64226 -16.1328 9.80716 14.3993 -9.78824 14.0078 5.92534 TIMING: 8976000 CPU: 23590.4, 0.00263856/step Wall: 23590.4, 0.00263856/step, 0.750523 hours remaining, 207.285156 MB of memory in use. ENERGY: 8976000 623.5925 1773.5749 1707.6736 94.4603 -212059.2461 18136.6420 0.0000 0.0000 34441.3465 -155281.9562 298.6932 -189723.3027 -155196.8749 299.5876 -149.5459 -113.5968 562554.3957 1.2466 1.2721 LDB: ============= START OF LOAD BALANCING ============== 23594.3 LDB: ============== END OF LOAD BALANCING =============== 23594.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23594.3 LDB: ============= START OF LOAD BALANCING ============== 23594.6 LDB: Largest compute 5839 load 0.021827 is 18.2% of average load 0.119761 LDB: Average compute 0.001328 is 1.1% of average load 0.119761 LDB: TIME 23594.6 LOAD: AVG 0.119761 MAX 0.166758 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.047 MB LDB: TIME 23594.6 LOAD: AVG 0.119761 MAX 0.166758 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.25 MB LDB: TIME 23594.6 LOAD: AVG 0.119761 MAX 0.166758 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.25 MB LDB: ============== END OF LOAD BALANCING =============== 23594.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23594.6 PRESSURE: 8977000 76.9811 37.3816 -27.4912 37.3823 3.75081 24.7206 -27.4925 24.7207 36.4034 GPRESSURE: 8977000 83.8869 73.7913 -69.7094 65.8069 82.1764 -57.2045 -2.26112 74.5711 58.0185 PRESSAVG: 8977000 50.4915 -6.04289 11.1976 -6.04286 -30.1182 5.48292 11.1976 5.48296 5.89361 GPRESSAVG: 8977000 50.5285 -6.2819 10.6235 -5.76165 -29.8438 5.34958 10.8218 5.6072 5.62409 TIMING: 8977000 CPU: 23593, 0.00258606/step Wall: 23593, 0.00258606/step, 0.734873 hours remaining, 207.816406 MB of memory in use. ENERGY: 8977000 598.4297 1793.3018 1720.0258 100.3623 -212091.8786 18298.0822 0.0000 0.0000 34545.6454 -155036.0314 299.5978 -189581.6768 -154946.2150 299.7565 39.0451 74.6939 561318.0541 8.7556 8.7696 PRESSURE: 8978000 115.36 194.608 -128.675 194.607 -85.1421 15.9884 -128.675 15.9871 -48.1471 GPRESSURE: 8978000 97.6992 220.264 -116.586 116.899 -17.3209 -38.2433 -157.871 10.4515 -12.3365 PRESSAVG: 8978000 -10.0293 -12.5224 4.46673 -12.5224 4.94055 10.0467 4.46672 10.0467 13.1539 GPRESSAVG: 8978000 -10.2555 -13.0965 4.41607 -12.3775 5.04384 9.92602 4.69782 10.047 13.0332 TIMING: 8978000 CPU: 23595.5, 0.00258024/step Wall: 23595.5, 0.00258024/step, 0.732502 hours remaining, 207.816406 MB of memory in use. ENERGY: 8978000 598.5219 1797.7160 1737.1712 105.9540 -212736.3960 18339.5230 0.0000 0.0000 34562.4531 -155595.0568 299.7435 -190157.5099 -155504.9843 299.2592 -5.9763 22.6806 561722.3453 2.6884 2.6072 PRESSURE: 8979000 328.835 -3.18539 44.5606 -3.18434 -96.3479 20.0474 44.5603 20.0457 230.877 GPRESSURE: 8979000 388.716 55.3651 -6.05793 5.27055 -118.558 -66.6969 71.0886 36.4144 292.489 PRESSAVG: 8979000 18.0803 -15.4435 -30.3993 -15.4435 -7.0634 -28.056 -30.3993 -28.056 0.43189 GPRESSAVG: 8979000 18.2819 -15.0512 -30.4328 -15.7526 -7.22441 -27.9581 -30.6255 -28.1489 0.549549 TIMING: 8979000 CPU: 23598.1, 0.00256212/step Wall: 23598.1, 0.00256212/step, 0.726646 hours remaining, 207.816406 MB of memory in use. ENERGY: 8979000 620.3843 1781.7345 1731.7409 118.2609 -213002.7355 18689.9101 0.0000 0.0000 34561.8028 -155498.9020 299.7379 -190060.7048 -155402.9361 299.2359 154.4547 187.5492 561641.9932 3.8163 3.8690 PRESSURE: 8980000 44.3058 77.0982 -7.92985 77.098 -151.543 81.393 -7.93149 81.3942 -110.38 GPRESSURE: 8980000 59.6737 151.684 -41.6815 9.30228 -109.294 76.6202 -7.27277 15.1804 -84.0605 PRESSAVG: 8980000 6.46205 -33.2219 -15.6494 -33.2219 17.5733 15.7883 -15.6494 15.7883 -11.153 GPRESSAVG: 8980000 6.27798 -33.5648 -15.6017 -33.0401 17.6325 15.7502 -15.683 15.6869 -10.8853 TIMING: 8980000 CPU: 23600.7, 0.00258201/step Wall: 23600.7, 0.00258201/step, 0.73157 hours remaining, 207.816406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8980000 620.5920 1808.3201 1729.8261 109.9536 -212548.5375 18142.9128 0.0000 0.0000 34694.3011 -155442.6319 300.8870 -190136.9330 -155345.2761 299.2284 -72.5392 -44.5602 560986.3112 4.2941 4.3417 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8980000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8980000 WRITING COORDINATES TO RESTART FILE AT STEP 8980000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8980000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 23604.6 LDB: ============== END OF LOAD BALANCING =============== 23604.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23604.6 LDB: ============= START OF LOAD BALANCING ============== 23604.9 LDB: Largest compute 5796 load 0.021333 is 17.8% of average load 0.119720 LDB: Average compute 0.001329 is 1.1% of average load 0.119720 LDB: TIME 23604.9 LOAD: AVG 0.11972 MAX 0.166872 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.941 MB LDB: TIME 23604.9 LOAD: AVG 0.11972 MAX 0.166872 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.945 MB LDB: TIME 23604.9 LOAD: AVG 0.11972 MAX 0.166872 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.945 MB LDB: ============== END OF LOAD BALANCING =============== 23604.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23604.9 PRESSURE: 8981000 8.95818 191.333 109.004 191.335 86.5841 -114.766 109.004 -114.766 142.752 GPRESSURE: 8981000 -13.3661 211.6 112.301 180.202 210.905 -93.2317 148.955 -158.283 133.061 PRESSAVG: 8981000 25.3953 -6.85092 -40.8759 -6.85088 10.3968 21.8114 -40.876 21.8115 -35.9276 GPRESSAVG: 8981000 25.2638 -6.46128 -40.628 -7.04229 10.4465 22.0517 -41.3429 21.8187 -35.9463 TIMING: 8981000 CPU: 23603.3, 0.00260539/step Wall: 23603.3, 0.00260539/step, 0.737471 hours remaining, 209.062500 MB of memory in use. ENERGY: 8981000 626.8790 1784.7996 1737.3748 99.2017 -212148.4263 18156.3818 0.0000 0.0000 34387.9660 -155355.8233 298.2303 -189743.7893 -155261.2916 299.4356 79.4313 110.2002 559838.8529 -0.0452 -0.0787 PRESSURE: 8982000 -258.942 111.189 -18.1354 111.189 -290.72 -0.340151 -18.1356 -0.340205 -107.645 GPRESSURE: 8982000 -201.188 157.586 -20.3189 78.525 -275.706 -47.5366 78.6706 -41.479 -85.0133 PRESSAVG: 8982000 -14.6316 39.1617 -6.69037 39.1617 1.52331 3.05357 -6.69037 3.05357 14.9935 GPRESSAVG: 8982000 -14.3373 38.939 -7.09404 39.1742 1.59426 3.41371 -5.96336 2.6162 14.704 TIMING: 8982000 CPU: 23605.9, 0.00257791/step Wall: 23605.9, 0.00257791/step, 0.728976 hours remaining, 209.148438 MB of memory in use. ENERGY: 8982000 618.5969 1756.5373 1723.5938 108.7716 -212181.6142 18023.9076 0.0000 0.0000 34528.2005 -155422.0064 299.4465 -189950.2070 -155331.3959 298.9047 -219.1024 -187.3026 564458.2224 0.6284 0.6536 PRESSURE: 8983000 125.421 226.324 -1.85555 226.323 276.957 77.5938 -1.85697 77.5923 191.821 GPRESSURE: 8983000 140.668 196.977 -55.5564 320.699 349.353 7.01904 36.6868 41.1588 204.689 PRESSAVG: 8983000 -5.0683 22.2702 -12.4648 22.2702 43.2988 8.53344 -12.4649 8.53345 -33.0998 GPRESSAVG: 8983000 -4.96148 22.3266 -12.0666 21.8973 43.0242 8.03593 -12.6095 8.71966 -33.1237 TIMING: 8983000 CPU: 23608.4, 0.00257744/step Wall: 23608.4, 0.00257744/step, 0.728127 hours remaining, 209.148438 MB of memory in use. ENERGY: 8983000 614.4950 1796.4118 1716.4835 106.1197 -212848.1987 18573.6880 0.0000 0.0000 34612.6712 -155428.3295 300.1790 -190041.0007 -155334.8387 298.7452 198.0663 231.5701 561638.5778 1.7102 1.6464 PRESSURE: 8984000 -69.2046 36.0715 -30.0132 36.072 39.0459 185.8 -30.0126 185.798 -155.231 GPRESSURE: 8984000 -33.7158 68.7699 -69.6222 28.3096 91.9089 183.784 -28.1049 183.046 -140.799 PRESSAVG: 8984000 -19.4283 24.252 -9.51218 24.2519 10.0244 1.98996 -9.51223 1.98992 13.1657 GPRESSAVG: 8984000 -19.7975 24.2678 -9.48542 24.3929 10.1738 1.55711 -9.85902 2.22769 13.3751 TIMING: 8984000 CPU: 23611, 0.00258286/step Wall: 23611, 0.00258286/step, 0.728941 hours remaining, 209.148438 MB of memory in use. ENERGY: 8984000 606.9084 1808.1164 1721.9097 105.4385 -212465.4230 18096.2501 0.0000 0.0000 34447.6664 -155679.1336 298.7480 -190126.8000 -155578.2075 298.7385 -61.7966 -27.5352 559661.8046 1.2539 1.2505 LDB: ============= START OF LOAD BALANCING ============== 23615 LDB: ============== END OF LOAD BALANCING =============== 23615 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23615 LDB: ============= START OF LOAD BALANCING ============== 23615.2 LDB: Largest compute 5796 load 0.022068 is 18.4% of average load 0.119753 LDB: Average compute 0.001326 is 1.1% of average load 0.119753 LDB: TIME 23615.2 LOAD: AVG 0.119753 MAX 0.167741 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.422 MB LDB: TIME 23615.2 LOAD: AVG 0.119753 MAX 0.167741 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.492 MB LDB: TIME 23615.2 LOAD: AVG 0.119753 MAX 0.167741 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.492 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23615.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23615.2 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8985000 WRITING COORDINATES TO RESTART FILE AT STEP 8985000 FINISHED WRITING RESTART COORDINATES PRESSURE: 8985000 -58.7686 -14.4457 10.4981 -14.4474 53.1038 66.5327 10.4984 66.5311 -219.597 GPRESSURE: 8985000 -37.4345 -43.1829 74.8424 59.0087 85.0578 65.3263 -22.9418 86.8576 -185.927 PRESSAVG: 8985000 -20.9811 24.6535 -31.4659 24.6535 42.2793 25.3739 -31.4659 25.3739 -11.2338 GPRESSAVG: 8985000 -20.9317 24.7696 -31.0351 24.6312 42.2318 25.6777 -31.2253 25.1902 -11.2146 TIMING: 8985000 CPU: 23613.6, 0.00261477/step Wall: 23613.6, 0.00261477/step, 0.737221 hours remaining, 209.988281 MB of memory in use. ENERGY: 8985000 573.9286 1790.0138 1734.3829 99.5643 -212686.3360 18477.6784 0.0000 0.0000 34295.2001 -155715.5677 297.4258 -190010.7678 -155621.9607 298.1970 -75.0874 -46.1012 564674.8019 3.3548 3.3618 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8985000 WRITING VELOCITIES TO RESTART FILE AT STEP 8985000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8986000 46.4083 20.3091 -52.8205 20.3096 62.9556 -12.941 -52.8209 -12.9417 -218.799 GPRESSURE: 8986000 52.1328 57.4747 -12.1391 -17.8332 124.87 42.1741 -82.3185 -8.73476 -183.217 PRESSAVG: 8986000 54.9593 0.590436 -2.46809 0.590448 -20.2249 33.9856 -2.46811 33.9856 -11.0055 GPRESSAVG: 8986000 54.8578 0.70084 -2.32948 0.530453 -20.2019 34.0213 -2.19722 34.4688 -10.5781 TIMING: 8986000 CPU: 23616.2, 0.00259659/step Wall: 23616.2, 0.00259659/step, 0.731374 hours remaining, 209.988281 MB of memory in use. ENERGY: 8986000 602.7552 1827.3777 1701.2423 109.1343 -212644.3113 18242.0486 0.0000 0.0000 34465.8288 -155695.9244 298.9055 -190161.7532 -155602.2630 298.1275 -36.4782 -2.0714 559541.5506 7.9096 8.0259 PRESSURE: 8987000 85.8775 25.2134 130.813 25.2145 190.213 -183.258 130.812 -183.258 -61.3491 GPRESSURE: 8987000 126.985 49.4424 190.06 0.475319 169.404 -77.7346 117.712 -199.171 21.3417 PRESSAVG: 8987000 43.9486 -27.9529 9.22675 -27.9529 1.75618 15.4844 9.22676 15.4844 -26.6168 GPRESSAVG: 8987000 44.2977 -28.09 8.56381 -27.9329 1.62252 15.5844 9.29057 14.8669 -26.802 TIMING: 8987000 CPU: 23618.8, 0.00258031/step Wall: 23618.8, 0.00258031/step, 0.726071 hours remaining, 209.988281 MB of memory in use. ENERGY: 8987000 575.4074 1832.9225 1680.2541 95.7584 -212965.6288 18530.1824 0.0000 0.0000 34615.8785 -155635.2255 300.2068 -190251.1040 -155548.3170 299.2198 71.5806 105.9104 562075.4899 6.3627 6.3727 PRESSURE: 8988000 283.662 -39.6127 -51.9273 -39.6115 -188.695 56.7767 -51.9272 56.7773 -142.534 GPRESSURE: 8988000 314.457 -91.8026 1.6415 -72.0009 -206.91 51.7113 -20.5423 63.7247 -54.9375 PRESSAVG: 8988000 9.97849 -38.4892 20.2742 -38.4892 -14.8306 2.62747 20.2743 2.62745 -4.45701 GPRESSAVG: 8988000 10.158 -38.491 20.8089 -38.2705 -15.2214 2.56202 20.1145 2.93101 -4.18958 TIMING: 8988000 CPU: 23621.4, 0.00259401/step Wall: 23621.4, 0.00259401/step, 0.729206 hours remaining, 209.988281 MB of memory in use. ENERGY: 8988000 598.2312 1743.5616 1724.6513 101.2614 -212293.2204 18243.2718 0.0000 0.0000 34583.8172 -155298.4259 299.9288 -189882.2431 -155203.2211 299.0097 -15.8554 17.5366 561759.0711 -3.1031 -3.0843 LDB: ============= START OF LOAD BALANCING ============== 23625.3 LDB: ============== END OF LOAD BALANCING =============== 23625.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23625.4 LDB: ============= START OF LOAD BALANCING ============== 23625.6 LDB: Largest compute 5839 load 0.023309 is 19.5% of average load 0.119700 LDB: Average compute 0.001323 is 1.1% of average load 0.119700 LDB: TIME 23625.6 LOAD: AVG 0.1197 MAX 0.169771 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.922 MB LDB: TIME 23625.6 LOAD: AVG 0.1197 MAX 0.169771 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208 MB LDB: TIME 23625.6 LOAD: AVG 0.1197 MAX 0.169771 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23625.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23625.6 PRESSURE: 8989000 99.1343 -43.2675 -158.075 -43.266 -13.293 -32.1585 -158.076 -32.1585 57.3579 GPRESSURE: 8989000 109.483 22.7653 -25.4797 -55.0122 -18.4138 -4.78171 -127.317 4.87734 152.035 PRESSAVG: 8989000 30.8167 -12.1291 5.03032 -12.1291 -34.4044 42.9911 5.03033 42.9911 20.3808 GPRESSAVG: 8989000 30.5383 -12.0473 4.7521 -11.6691 -34.1858 42.868 5.21121 43.2896 20.2697 TIMING: 8989000 CPU: 23624, 0.00260706/step Wall: 23624, 0.00260706/step, 0.732151 hours remaining, 207.285156 MB of memory in use. ENERGY: 8989000 617.5680 1805.7903 1726.4872 106.1788 -212492.3111 18447.8024 0.0000 0.0000 34793.1213 -154995.3631 301.7440 -189788.4843 -154897.0617 299.9220 47.7331 81.0347 560971.6436 5.5977 5.5408 PRESSURE: 8990000 32.0178 -164.656 -13.7135 -164.656 32.2249 -53.5372 -13.7138 -53.5384 86.2316 GPRESSURE: 8990000 36.6583 -167.19 4.01774 -171.618 94.3972 -152.911 32.0306 -12.4522 111.968 PRESSAVG: 8990000 -28.6789 -2.25293 -3.51717 -2.25296 -4.9766 14.9804 -3.51715 14.9805 49.9027 GPRESSAVG: 8990000 -28.7736 -2.40974 -3.51354 -2.00066 -4.74527 14.8559 -3.88244 14.6332 49.7669 TIMING: 8990000 CPU: 23626.6, 0.00259915/step Wall: 23626.6, 0.00259915/step, 0.729206 hours remaining, 207.488281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8990000 597.7295 1837.9190 1714.2583 100.8531 -211800.9348 18096.4266 0.0000 0.0000 34614.0885 -154839.6598 300.1913 -189453.7483 -154751.6891 301.0012 50.1581 81.0078 562634.6449 5.4157 5.4160 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8990000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8990000 WRITING COORDINATES TO RESTART FILE AT STEP 8990000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8990000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8991000 -95.0182 -48.8982 121.612 -48.898 -123.088 -103.21 121.613 -103.209 -379.987 GPRESSURE: 8991000 -67.3933 -70.0091 29.8275 -86.5341 -160.136 -74.2072 131.477 -77.0994 -271.74 PRESSAVG: 8991000 -11.9973 19.3088 -3.81453 19.3088 16.59 -19.7191 -3.8145 -19.719 6.93571 GPRESSAVG: 8991000 -11.879 19.7075 -4.1244 18.9247 16.4528 -19.0031 -3.37421 -19.7056 6.90381 TIMING: 8991000 CPU: 23629.3, 0.00269358/step Wall: 23629.3, 0.00269358/step, 0.754952 hours remaining, 207.488281 MB of memory in use. ENERGY: 8991000 582.9632 1780.0029 1712.0878 96.4253 -211471.9411 17847.0255 0.0000 0.0000 34732.7716 -154720.6648 301.2206 -189453.4364 -154623.7214 300.4868 -199.3642 -166.4231 563869.8450 3.8428 3.8259 PRESSURE: 8992000 388.152 41.3687 -107.203 41.3672 229.646 -139.352 -107.204 -139.352 105.72 GPRESSURE: 8992000 421.375 -65.5648 2.58487 73.9997 256.344 -189.942 -142.328 -132.524 137.963 PRESSAVG: 8992000 16.5766 7.09968 -19.5371 7.09968 12.6915 4.11934 -19.5371 4.11937 -45.3687 GPRESSAVG: 8992000 16.1113 6.47691 -19.5164 7.34269 12.9916 3.37522 -19.8462 4.70093 -45.2269 TIMING: 8992000 CPU: 23631.9, 0.00259466/step Wall: 23631.9, 0.00259466/step, 0.726505 hours remaining, 207.488281 MB of memory in use. ENERGY: 8992000 593.1932 1825.9928 1730.0709 115.0632 -212409.0489 18506.8903 0.0000 0.0000 34805.2394 -154832.5989 301.8491 -189637.8383 -154738.8120 300.8722 241.1729 271.8939 559573.3532 -5.3669 -5.3747 LDB: ============= START OF LOAD BALANCING ============== 23635.8 LDB: ============== END OF LOAD BALANCING =============== 23635.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23635.8 LDB: ============= START OF LOAD BALANCING ============== 23636.1 LDB: Largest compute 5795 load 0.022490 is 18.8% of average load 0.119705 LDB: Average compute 0.001328 is 1.1% of average load 0.119705 LDB: TIME 23636.1 LOAD: AVG 0.119705 MAX 0.16996 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.328 MB LDB: TIME 23636.1 LOAD: AVG 0.119705 MAX 0.16996 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.348 MB LDB: TIME 23636.1 LOAD: AVG 0.119705 MAX 0.16996 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.348 MB LDB: ============== END OF LOAD BALANCING =============== 23636.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23636.1 PRESSURE: 8993000 -137.327 24.9013 -29.9251 24.9002 -107.772 -140.811 -29.924 -140.813 -45.2506 GPRESSURE: 8993000 -182.546 98.5192 -27.1795 -25.1511 -33.8398 -156.134 -31.8255 -158.885 22.4241 PRESSAVG: 8993000 -3.75774 -25.8588 -12.5468 -25.8587 -16.6513 -23.5465 -12.5468 -23.5465 40.041 GPRESSAVG: 8993000 -3.67709 -25.2015 -12.3061 -26.054 -16.7044 -23.1866 -12.6227 -24.0975 39.9227 TIMING: 8993000 CPU: 23634.5, 0.00261012/step Wall: 23634.5, 0.00261012/step, 0.730109 hours remaining, 209.609375 MB of memory in use. ENERGY: 8993000 634.6034 1805.7531 1683.5042 105.8310 -211630.7097 17958.7322 0.0000 0.0000 34327.8346 -155114.4512 297.7088 -189442.2857 -155018.0835 300.1133 -96.7834 -64.6537 561143.1968 6.5440 6.5137 PRESSURE: 8994000 -2.07638 39.925 -1.75427 39.9251 -88.1087 40.8474 -1.75484 40.8471 -2.44677 GPRESSURE: 8994000 41.3289 92.9929 -49.1661 50.3221 18.5375 -65.7433 109.563 112.145 -46.2089 PRESSAVG: 8994000 10.567 37.4683 1.89426 37.4684 -19.2067 -25.5707 1.89426 -25.5707 8.48503 GPRESSAVG: 8994000 10.8534 37.2564 1.80112 37.5522 -19.3775 -25.2902 2.44681 -25.2726 8.43827 TIMING: 8994000 CPU: 23637.1, 0.00258304/step Wall: 23637.1, 0.00258304/step, 0.721817 hours remaining, 209.812500 MB of memory in use. ENERGY: 8994000 620.5002 1795.7749 1736.6184 85.0649 -212322.4245 18322.3961 0.0000 0.0000 34726.6817 -155035.3884 301.1678 -189762.0700 -154936.6706 299.8675 -30.8773 4.5525 560796.9031 -0.0516 -0.0286 PRESSURE: 8995000 -107.269 21.3559 129.78 21.3549 -299.914 -109.561 129.78 -109.561 87.5695 GPRESSURE: 8995000 -102.206 42.5567 150.343 -29.3311 -242.946 -129.59 78.3171 -120.297 106.195 PRESSAVG: 8995000 22.1374 3.2415 28.4437 3.2415 -0.0243067 -8.23684 28.4437 -8.23685 1.99068 GPRESSAVG: 8995000 22.1728 3.44787 28.9016 2.5727 0.18805 -8.42518 28.0617 -8.61271 1.83545 TIMING: 8995000 CPU: 23639.7, 0.00258647/step Wall: 23639.7, 0.00258647/step, 0.722055 hours remaining, 210.015625 MB of memory in use. ENERGY: 8995000 660.1579 1813.5705 1705.8652 107.6982 -212260.8968 18122.2412 0.0000 0.0000 34953.6619 -154897.7019 303.1363 -189851.3638 -154800.9049 300.7414 -106.5381 -79.6520 561877.3215 8.0346 8.0654 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8995000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 8995000 WRITING COORDINATES TO RESTART FILE AT STEP 8995000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8995000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8996000 -188.249 -44.4247 -85.355 -44.4247 46.4976 -104.525 -85.3545 -104.526 -158.956 GPRESSURE: 8996000 -96.3386 -27.5069 -59.7794 -49.6443 22.4553 2.20899 -46.3921 -155.821 -131.977 PRESSAVG: 8996000 -4.00615 0.729189 37.4447 0.729234 3.65855 -11.3211 37.4447 -11.3211 -1.43566 GPRESSAVG: 8996000 -4.05633 0.634061 37.3226 1.44369 3.59196 -11.1024 37.5042 -11.7457 -1.39426 TIMING: 8996000 CPU: 23642.4, 0.00274154/step Wall: 23642.4, 0.00274154/step, 0.764586 hours remaining, 210.015625 MB of memory in use. ENERGY: 8996000 643.6669 1800.2179 1709.1698 101.0556 -212134.6682 18162.0371 0.0000 0.0000 34469.3692 -155249.1517 298.9362 -189718.5209 -155161.3315 300.5277 -100.2357 -68.6202 564028.1331 -0.5944 -0.6195 LDB: ============= START OF LOAD BALANCING ============== 23646.4 LDB: ============== END OF LOAD BALANCING =============== 23646.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23646.4 LDB: ============= START OF LOAD BALANCING ============== 23646.6 LDB: Largest compute 5839 load 0.021797 is 18.2% of average load 0.119686 LDB: Average compute 0.001321 is 1.1% of average load 0.119686 LDB: TIME 23646.6 LOAD: AVG 0.119686 MAX 0.167155 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.875 MB LDB: TIME 23646.6 LOAD: AVG 0.119686 MAX 0.167155 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.875 MB LDB: TIME 23646.6 LOAD: AVG 0.119686 MAX 0.167155 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.875 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23646.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23646.6 PRESSURE: 8997000 -72.3098 116.683 -21.4201 116.682 -12.1421 -119.178 -21.4203 -119.179 38.417 GPRESSURE: 8997000 -44.987 96.1139 2.41868 55.2564 44.3158 -79.6707 -200.654 -80.0178 51.3295 PRESSAVG: 8997000 29.3451 -3.59239 -0.538673 -3.59239 -3.36934 -7.5611 -0.538704 -7.56108 -7.8832 GPRESSAVG: 8997000 29.3231 -3.70047 -0.608746 -3.8577 -3.42088 -7.39571 -0.0907254 -6.84233 -7.74642 TIMING: 8997000 CPU: 23645, 0.00261082/step Wall: 23645, 0.00261082/step, 0.727405 hours remaining, 207.683594 MB of memory in use. ENERGY: 8997000 630.1667 1775.2946 1713.9434 96.4040 -212120.5592 18011.3358 0.0000 0.0000 34388.8043 -155504.6104 298.2375 -189893.4147 -155402.2232 299.3426 -15.3450 16.8861 560802.8016 6.0309 6.0519 PRESSURE: 8998000 -166.596 87.2292 213.67 87.2278 -373.587 54.546 213.67 54.5468 16.7642 GPRESSURE: 8998000 -140.903 125.384 195.499 43.801 -343.292 66.9533 204.481 51.2187 52.5995 PRESSAVG: 8998000 -2.57174 4.57567 6.92491 4.57565 19.7236 10.9394 6.92491 10.9394 1.95182 GPRESSAVG: 8998000 -2.66991 4.83932 7.0152 4.47286 19.9448 10.9463 6.46271 10.7736 2.09143 TIMING: 8998000 CPU: 23647.6, 0.00257291/step Wall: 23647.6, 0.00257291/step, 0.716127 hours remaining, 207.886719 MB of memory in use. ENERGY: 8998000 585.4971 1816.5535 1707.7714 112.5471 -211940.2555 17894.3838 0.0000 0.0000 34511.4750 -155312.0277 299.3014 -189823.5027 -155219.9789 299.2725 -174.4732 -143.8650 561482.3415 6.3679 6.4554 PRESSURE: 8999000 -28.4916 77.9671 85.1764 77.967 -180.647 34.9816 85.1762 34.982 114.877 GPRESSURE: 8999000 -11.5129 97.9785 87.7678 131.887 -116.114 15.9561 113.731 -16.4849 121.543 PRESSAVG: 8999000 -22.7254 14.63 17.0502 14.63 16.8406 7.27042 17.0502 7.27042 22.1301 GPRESSAVG: 8999000 -22.4457 15.1642 17.0686 14.1514 16.7586 6.95551 17.0754 6.89726 22.0394 TIMING: 8999000 CPU: 23650.2, 0.0025755/step Wall: 23650.2, 0.0025755/step, 0.716132 hours remaining, 207.886719 MB of memory in use. ENERGY: 8999000 585.1889 1779.5785 1722.5250 116.6220 -212143.7675 18190.0570 0.0000 0.0000 34426.8546 -155322.9414 298.5675 -189749.7960 -155228.7273 299.4543 -31.4206 -2.0282 561521.6454 5.4151 5.4508 PRESSURE: 9000000 -32.4599 130.209 -48.3283 130.207 65.7314 37.4343 -48.3277 37.4341 42.3434 GPRESSURE: 9000000 -31.9062 175.534 -57.6832 93.3504 127.779 -53.8354 -104.361 108.243 65.0632 PRESSAVG: 9000000 -29.9405 18.6788 -2.57804 18.6788 12.6209 9.08415 -2.57808 9.08413 11.9643 GPRESSAVG: 9000000 -29.9094 18.0584 -2.58781 18.9436 12.5331 9.2692 -2.28581 9.03107 12.1622 TIMING: 9000000 CPU: 23652.8, 0.00257937/step Wall: 23652.8, 0.00257937/step, 0.716491 hours remaining, 207.886719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9000000 592.2534 1740.1867 1705.4029 97.8742 -212054.6097 18187.0134 0.0000 0.0000 34470.1935 -155261.6857 298.9434 -189731.8792 -155159.7008 299.3965 25.2050 53.6452 561119.3364 -1.7851 -1.7380 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9000000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9000000 WRITING COORDINATES TO RESTART FILE AT STEP 9000000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9000000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 23656.7 LDB: ============== END OF LOAD BALANCING =============== 23656.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23656.7 LDB: ============= START OF LOAD BALANCING ============== 23657 LDB: Largest compute 5839 load 0.021951 is 18.3% of average load 0.119751 LDB: Average compute 0.001320 is 1.1% of average load 0.119751 LDB: TIME 23657 LOAD: AVG 0.119751 MAX 0.168411 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.637 MB LDB: TIME 23657 LOAD: AVG 0.119751 MAX 0.168411 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.707 MB LDB: TIME 23657 LOAD: AVG 0.119751 MAX 0.168411 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.707 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23657 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23657 PRESSURE: 9001000 8.90361 -15.387 -35.2083 -15.3879 -8.45542 19.2359 -35.2086 19.2366 -259.765 GPRESSURE: 9001000 44.0877 -49.2846 -51.6131 43.1505 36.7836 -81.5664 -57.7717 188.82 -242.799 PRESSAVG: 9001000 -2.04898 -5.40951 -26.6376 -5.40951 41.634 -23.1255 -26.6376 -23.1255 -25.9423 GPRESSAVG: 9001000 -2.32689 -5.66815 -26.8772 -5.70528 41.5653 -23.478 -26.3906 -22.9752 -25.6801 TIMING: 9001000 CPU: 23655.4, 0.0026091/step Wall: 23655.4, 0.0026091/step, 0.724024 hours remaining, 209.394531 MB of memory in use. ENERGY: 9001000 629.2511 1804.4930 1676.6159 96.1440 -212017.7039 18052.6158 0.0000 0.0000 34576.0134 -155182.5707 299.8611 -189758.5841 -155085.2639 299.5228 -86.4389 -53.9760 561820.4943 4.5476 4.5194 PRESSURE: 9002000 -25.3693 -130.235 -102.244 -130.236 70.107 75.0762 -102.244 75.0766 11.9596 GPRESSURE: 9002000 -28.4883 -90.8094 -76.863 -104.838 126.138 39.2658 -58.2312 4.33625 41.1425 PRESSAVG: 9002000 -15.9826 -12.5774 23.4725 -12.5775 19.636 22.6679 23.4725 22.668 10.4577 GPRESSAVG: 9002000 -15.7673 -12.3369 23.6383 -12.3222 19.5317 22.6315 23.2143 23.0875 10.2154 TIMING: 9002000 CPU: 23658, 0.00258999/step Wall: 23658, 0.00258999/step, 0.718003 hours remaining, 209.460938 MB of memory in use. ENERGY: 9002000 588.0778 1767.3489 1713.0511 111.3923 -212622.9920 18322.6646 0.0000 0.0000 34632.5388 -155487.9187 300.3513 -190120.4575 -155395.8327 299.4043 18.8991 46.2639 560811.6994 4.7037 4.6599 PRESSURE: 9003000 79.1034 -36.2414 -29.3773 -36.242 -48.9494 180.875 -29.3742 180.876 -241.098 GPRESSURE: 9003000 88.604 -10.5361 -83.5359 -25.5575 -39.7553 170.99 -54.0821 189.258 -161.812 PRESSAVG: 9003000 18.3836 -23.2752 -18.5156 -23.2751 4.80588 23.8364 -18.5156 23.8364 -17.9119 GPRESSAVG: 9003000 17.7816 -23.2713 -18.2204 -23.0835 5.03033 23.9079 -18.3469 23.0995 -17.6683 TIMING: 9003000 CPU: 23660.6, 0.00259018/step Wall: 23660.6, 0.00259018/step, 0.717335 hours remaining, 209.664062 MB of memory in use. ENERGY: 9003000 605.9931 1726.2318 1698.2232 104.5645 -212234.5949 18248.8792 0.0000 0.0000 34102.8068 -155747.8964 295.7572 -189850.7032 -155650.4204 298.6628 -70.3146 -37.6544 561800.4090 1.7592 1.7145 PRESSURE: 9004000 -34.1757 22.0477 37.7358 22.0478 -29.9358 111.12 37.734 111.12 -214.581 GPRESSURE: 9004000 50.5579 42.0292 63.7476 0.280687 -53.3003 107.527 54.946 3.54396 -169.706 PRESSAVG: 9004000 18.5999 -28.6867 -22.6038 -28.6868 -28.4197 4.8549 -22.6037 4.85492 7.01106 GPRESSAVG: 9004000 19.1337 -28.5949 -22.7859 -28.6336 -28.5164 4.71969 -22.5595 5.10044 6.72871 TIMING: 9004000 CPU: 23663.1, 0.00257727/step Wall: 23663.1, 0.00257727/step, 0.713046 hours remaining, 209.664062 MB of memory in use. ENERGY: 9004000 604.1776 1759.4331 1712.3017 100.4136 -212680.2695 18301.9148 0.0000 0.0000 34624.6198 -155577.4089 300.2827 -190202.0288 -155477.3140 298.5593 -92.8973 -57.4830 561693.7707 -0.9362 -0.8846 LDB: ============= START OF LOAD BALANCING ============== 23667.1 LDB: ============== END OF LOAD BALANCING =============== 23667.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23667.1 LDB: ============= START OF LOAD BALANCING ============== 23667.3 LDB: Largest compute 5839 load 0.021937 is 18.3% of average load 0.119647 LDB: Average compute 0.001327 is 1.1% of average load 0.119647 LDB: TIME 23667.3 LOAD: AVG 0.119647 MAX 0.167182 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.707 MB LDB: TIME 23667.3 LOAD: AVG 0.119647 MAX 0.167182 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.824 MB LDB: TIME 23667.3 LOAD: AVG 0.119647 MAX 0.167182 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.824 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23667.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23667.3 PRESSURE: 9005000 303.909 61.5615 108.898 61.5619 -42.1394 -42.6455 108.899 -42.646 -302.303 GPRESSURE: 9005000 322.451 -12.9753 63.2271 132.266 -47.8907 -77.8533 76.769 55.364 -222.875 PRESSAVG: 9005000 0.396563 8.72206 -3.78956 8.72208 0.566258 3.22894 -3.78957 3.22892 5.13989 GPRESSAVG: 9005000 0.485996 8.94224 -3.76614 8.35148 0.43289 3.26121 -4.04942 2.94438 5.15956 TIMING: 9005000 CPU: 23665.7, 0.00258043/step Wall: 23665.7, 0.00258043/step, 0.713202 hours remaining, 207.921875 MB of memory in use. ENERGY: 9005000 623.9278 1797.0388 1708.6670 100.9793 -212315.1891 18270.2412 0.0000 0.0000 34514.2612 -155300.0738 299.3256 -189814.3350 -155206.0109 299.5415 -13.5109 17.2283 561626.0655 2.0342 2.0261 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9005000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9005000 WRITING COORDINATES TO RESTART FILE AT STEP 9005000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9005000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9006000 151.981 126.004 97.9055 126.002 34.7501 -116.756 97.9059 -116.756 109.451 GPRESSURE: 9006000 189.682 120.129 137.816 188.723 37.1583 -160.56 117.078 -130.736 162.101 PRESSAVG: 9006000 7.79012 -18.1461 14.1553 -18.1461 -5.14965 -8.52464 14.1553 -8.52469 -1.4131 GPRESSAVG: 9006000 7.59727 -18.0551 14.0691 -17.9559 -5.11943 -8.66552 14.5402 -7.95995 -1.35939 TIMING: 9006000 CPU: 23668.4, 0.00265797/step Wall: 23668.4, 0.00265797/step, 0.733895 hours remaining, 208.453125 MB of memory in use. ENERGY: 9006000 604.0308 1779.2845 1705.1017 93.4107 -213098.8985 18564.2710 0.0000 0.0000 34601.2441 -155751.5558 300.0799 -190352.7999 -155659.0096 299.0198 98.7274 129.6470 559828.5594 0.4091 0.3728 PRESSURE: 9007000 54.7724 13.7601 35.3726 13.7616 53.6037 -30.0609 35.3724 -30.0597 42.7233 GPRESSURE: 9007000 27.567 -72.9395 42.1558 84.9367 133.553 -76.9746 92.8409 84.51 89.489 PRESSAVG: 9007000 6.03474 -8.74309 0.553212 -8.74309 -1.65999 -7.20688 0.553217 -7.20687 6.73946 GPRESSAVG: 9007000 6.23117 -9.166 0.590262 -8.32417 -1.90078 -6.67067 0.650905 -7.06647 6.76953 TIMING: 9007000 CPU: 23670.9, 0.00257492/step Wall: 23670.9, 0.00257492/step, 0.710248 hours remaining, 208.453125 MB of memory in use. ENERGY: 9007000 586.0802 1806.3157 1693.0198 98.5084 -212308.5601 18284.1719 0.0000 0.0000 34313.2238 -155527.2402 297.5821 -189840.4640 -155433.9249 298.1609 50.3665 83.5364 563070.2292 3.7047 3.7000 PRESSURE: 9008000 -50.882 -70.3017 16.2337 -70.3012 -296.239 -38.8349 16.2332 -38.8357 -360.215 GPRESSURE: 9008000 -25.3186 -86.7544 -20.2933 -35.0534 -228.396 -63.0018 32.1682 77.8936 -351.88 PRESSAVG: 9008000 -10.478 8.95713 -20.2292 8.95712 -11.0383 -3.51635 -20.2292 -3.51638 18.3953 GPRESSAVG: 9008000 -10.3346 8.90463 -20.2378 8.70251 -10.9378 -3.82977 -20.6556 -4.11196 18.3568 TIMING: 9008000 CPU: 23673.5, 0.00258533/step Wall: 23673.5, 0.00258533/step, 0.712402 hours remaining, 208.453125 MB of memory in use. ENERGY: 9008000 618.0448 1772.4685 1689.3152 98.7327 -212113.7559 17968.6036 0.0000 0.0000 34312.4775 -155654.1137 297.5756 -189966.5912 -155557.1551 298.5020 -235.7785 -201.8649 561879.7543 -1.0403 -0.9718 LDB: ============= START OF LOAD BALANCING ============== 23677.5 LDB: ============== END OF LOAD BALANCING =============== 23677.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23677.5 LDB: ============= START OF LOAD BALANCING ============== 23677.7 LDB: Largest compute 5839 load 0.021212 is 17.7% of average load 0.119620 LDB: Average compute 0.001330 is 1.1% of average load 0.119620 LDB: TIME 23677.7 LOAD: AVG 0.11962 MAX 0.168322 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.918 MB LDB: TIME 23677.7 LOAD: AVG 0.11962 MAX 0.168322 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.918 MB LDB: TIME 23677.7 LOAD: AVG 0.11962 MAX 0.168322 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.918 MB LDB: ============== END OF LOAD BALANCING =============== 23677.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23677.7 PRESSURE: 9009000 -84.3879 48.7441 124.143 48.7436 -60.8676 2.27683 124.143 2.27609 -102.194 GPRESSURE: 9009000 -32.4552 145.566 95.7267 13.8042 -53.249 -50.2227 202.845 -13.071 -54.875 PRESSAVG: 9009000 13.9891 18.7205 12.5823 18.7205 -22.7897 25.8585 12.5822 25.8585 9.79295 GPRESSAVG: 9009000 13.8962 18.5413 12.7068 18.9605 -23.1378 26.2493 12.9652 25.8121 9.90869 TIMING: 9009000 CPU: 23676.1, 0.00259733/step Wall: 23676.1, 0.00259733/step, 0.714987 hours remaining, 208.363281 MB of memory in use. ENERGY: 9009000 642.0742 1770.8154 1679.1523 90.7256 -212137.2698 18161.0860 0.0000 0.0000 34349.1793 -155444.2371 297.8939 -189793.4164 -155349.4099 298.7477 -82.4831 -46.8597 561140.9489 0.3308 0.2224 PRESSURE: 9010000 -214.04 -317.789 56.4241 -317.789 75.7943 140.643 56.4237 140.645 -130.436 GPRESSURE: 9010000 -178.766 -230.344 189.476 -368.374 53.5467 140.974 15.083 204.301 -41.5233 PRESSAVG: 9010000 8.37173 -8.09009 21.5498 -8.09009 -1.18383 -12.4034 21.5497 -12.4034 -16.3291 GPRESSAVG: 9010000 8.24546 -7.62895 21.4068 -8.57584 -1.02727 -12.4404 21.3013 -12.0684 -16.4472 TIMING: 9010000 CPU: 23678.7, 0.0025787/step Wall: 23678.7, 0.0025787/step, 0.709142 hours remaining, 208.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9010000 617.8362 1787.1911 1691.2942 88.3743 -212388.9170 18166.7499 0.0000 0.0000 34498.8726 -155538.5988 299.1921 -190037.4714 -155445.0763 299.2066 -89.5606 -55.5807 561218.1364 -3.0471 -3.0763 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9010000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9010000 WRITING COORDINATES TO RESTART FILE AT STEP 9010000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9010000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9011000 -69.9949 -29.0449 -171.415 -29.0445 -228.411 96.5688 -171.415 96.5688 -246.644 GPRESSURE: 9011000 -74.5539 53.2583 -179.259 -59.0366 -185.058 154.14 -165.343 51.3465 -185.504 PRESSAVG: 9011000 23.0789 -30.6822 -21.85 -30.6822 -5.82456 15.1774 -21.85 15.1774 -15.6746 GPRESSAVG: 9011000 23.0713 -30.5885 -22.2341 -30.3374 -5.95178 15.3321 -22.021 14.5961 -15.546 TIMING: 9011000 CPU: 23681.3, 0.00259169/step Wall: 23681.3, 0.00259169/step, 0.711995 hours remaining, 208.691406 MB of memory in use. ENERGY: 9011000 591.9718 1877.7225 1729.6417 100.4436 -212411.1263 18116.4631 0.0000 0.0000 34291.4855 -155703.3980 297.3935 -189994.8835 -155603.1554 298.5059 -181.6832 -148.3719 561642.2547 0.5266 0.5245 PRESSURE: 9012000 41.181 -136.962 21.8978 -136.962 50.6835 17.714 21.899 17.7139 205.209 GPRESSURE: 9012000 67.1546 -202.619 -8.33988 -146.68 44.0875 -52.0539 -33.3243 20.7705 284.746 PRESSAVG: 9012000 27.2355 -2.20856 -4.17386 -2.20855 -42.1017 24.2036 -4.17389 24.2037 12.9449 GPRESSAVG: 9012000 27.2603 -2.20578 -3.4651 -2.12559 -42.4172 23.9103 -4.33484 24.334 13.1209 TIMING: 9012000 CPU: 23683.9, 0.00258518/step Wall: 23683.9, 0.00258518/step, 0.709487 hours remaining, 208.691406 MB of memory in use. ENERGY: 9012000 625.8749 1824.0696 1718.7427 105.1881 -212891.6470 18467.1469 0.0000 0.0000 34490.4308 -155660.1939 299.1189 -190150.6247 -155571.3145 298.7293 99.0244 131.9961 558901.9340 -0.6404 -0.6787 LDB: ============= START OF LOAD BALANCING ============== 23687.8 LDB: ============== END OF LOAD BALANCING =============== 23687.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23687.8 LDB: ============= START OF LOAD BALANCING ============== 23688.1 LDB: Largest compute 5795 load 0.022056 is 18.4% of average load 0.119692 LDB: Average compute 0.001331 is 1.1% of average load 0.119692 LDB: TIME 23688.1 LOAD: AVG 0.119692 MAX 0.167896 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.84 MB LDB: TIME 23688.1 LOAD: AVG 0.119692 MAX 0.167896 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.84 MB LDB: TIME 23688.1 LOAD: AVG 0.119692 MAX 0.167896 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.84 MB LDB: ============== END OF LOAD BALANCING =============== 23688.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23688.1 PRESSURE: 9013000 69.9828 48.874 145.077 48.8728 10.3224 -130.451 145.077 -130.452 84.6402 GPRESSURE: 9013000 98.7644 49.8676 188.675 60.6322 12.5272 -202.36 75.9724 -19.0243 144.623 PRESSAVG: 9013000 17.526 27.1752 -19.3717 27.1752 4.4908 23.5713 -19.3717 23.5713 -8.64981 GPRESSAVG: 9013000 17.1414 27.0069 -19.3002 27.2707 4.46426 23.3064 -19.0057 24.1669 -8.61523 TIMING: 9013000 CPU: 23686.5, 0.00260101/step Wall: 23686.5, 0.00260101/step, 0.713109 hours remaining, 207.609375 MB of memory in use. ENERGY: 9013000 586.5426 1803.9377 1706.9750 112.0373 -212925.6471 18466.1463 0.0000 0.0000 34550.6744 -155699.3338 299.6414 -190250.0082 -155607.3202 298.6540 54.9818 85.3050 561715.7313 4.4557 4.3302 PRESSURE: 9014000 105.608 -138.559 -147.871 -138.56 148.547 -42.8477 -147.872 -42.8464 169.421 GPRESSURE: 9014000 113.766 -128.176 -134.466 -26.1092 224.314 -55.0807 -234.876 -164.795 183.984 PRESSAVG: 9014000 13.784 6.50758 -18.0004 6.5076 -10.8375 12.5419 -18.0004 12.542 -5.152 GPRESSAVG: 9014000 13.6012 6.32366 -18.4547 6.08268 -10.5673 13.1331 -18.0407 11.9584 -5.0484 TIMING: 9014000 CPU: 23689.1, 0.00257331/step Wall: 23689.1, 0.00257331/step, 0.704801 hours remaining, 207.609375 MB of memory in use. ENERGY: 9014000 633.4026 1781.2366 1693.2928 87.7188 -213024.7048 18579.9861 0.0000 0.0000 34215.9870 -156033.0810 296.7388 -190249.0680 -155941.5900 298.1778 141.1921 174.0213 560715.3622 -0.7352 -0.6715 PRESSURE: 9015000 -63.085 22.0115 34.8233 22.0109 37.6633 64.9049 34.8215 64.9065 -42.6984 GPRESSURE: 9015000 33.9934 87.7647 -10.1282 -17.8768 -1.00059 58.1968 4.81793 76.7691 7.38679 PRESSAVG: 9015000 36.978 -6.75953 17.6177 -6.75955 24.2588 -2.09759 17.6177 -2.09761 -50.1554 GPRESSAVG: 9015000 37.0966 -6.51343 18.392 -6.61324 24.4084 -2.23941 17.1893 -2.12979 -50.4875 TIMING: 9015000 CPU: 23691.6, 0.00258232/step Wall: 23691.6, 0.00258232/step, 0.706551 hours remaining, 207.664062 MB of memory in use. ENERGY: 9015000 590.3092 1776.8654 1697.5524 104.6432 -213364.1045 18473.7760 0.0000 0.0000 34481.3195 -156239.6388 299.0399 -190720.9583 -156154.9073 297.4530 -22.7067 13.4599 559981.6188 3.6938 3.6725 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9015000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9015000 WRITING COORDINATES TO RESTART FILE AT STEP 9015000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9015000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9016000 -364.036 36.9283 -88.031 36.9293 100.905 -92.1088 -88.0309 -92.1085 -31.4007 GPRESSURE: 9016000 -295.123 5.50503 -134.903 64.0362 127.208 -158.563 -71.3573 -117.597 -19.8538 PRESSAVG: 9016000 -13.1718 -10.5666 20.8158 -10.5666 2.64163 -2.73658 20.8158 -2.73661 18.0892 GPRESSAVG: 9016000 -13.0959 -10.8112 20.1891 -10.334 2.41985 -2.95045 21.1699 -2.57659 18.4171 TIMING: 9016000 CPU: 23694.2, 0.00259636/step Wall: 23694.2, 0.00259636/step, 0.709672 hours remaining, 207.789062 MB of memory in use. ENERGY: 9016000 586.6327 1815.2519 1714.9023 97.7322 -212642.2701 18238.6970 0.0000 0.0000 34541.7990 -155647.2551 299.5644 -190189.0540 -155555.4107 297.8301 -98.1770 -62.5896 560838.3850 2.5197 2.5804 LDB: ============= START OF LOAD BALANCING ============== 23698.2 LDB: ============== END OF LOAD BALANCING =============== 23698.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23698.2 LDB: ============= START OF LOAD BALANCING ============== 23698.4 LDB: Largest compute 5839 load 0.022368 is 18.7% of average load 0.119698 LDB: Average compute 0.001328 is 1.1% of average load 0.119698 LDB: TIME 23698.4 LOAD: AVG 0.119698 MAX 0.168513 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.785 MB LDB: TIME 23698.4 LOAD: AVG 0.119698 MAX 0.168513 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.805 MB LDB: TIME 23698.4 LOAD: AVG 0.119698 MAX 0.168513 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.805 MB LDB: ============== END OF LOAD BALANCING =============== 23698.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23698.4 PRESSURE: 9017000 65.2402 42.8175 -12.2866 42.8171 -269.442 15.4538 -12.2854 15.4537 27.0711 GPRESSURE: 9017000 134.106 46.7407 -25.8875 48.378 -233.483 21.4973 93.7648 -55.7397 17.3743 PRESSAVG: 9017000 12.2041 4.05108 -11.0633 4.05102 -15.6069 -33.6772 -11.0633 -33.6773 6.90268 GPRESSAVG: 9017000 12.1835 4.53528 -11.3081 3.77178 -15.766 -33.8477 -10.9783 -33.6966 6.94123 TIMING: 9017000 CPU: 23696.8, 0.00258508/step Wall: 23696.8, 0.00258508/step, 0.70587 hours remaining, 208.828125 MB of memory in use. ENERGY: 9017000 617.5986 1764.6246 1729.1408 106.0990 -212540.2669 18331.1003 0.0000 0.0000 34452.3988 -155539.3049 298.7891 -189991.7038 -155439.1965 298.5844 -59.0434 -27.3345 561952.4321 1.1666 1.1196 PRESSURE: 9018000 82.8829 3.23244 8.62405 3.23196 85.0133 -18.1166 8.62427 -18.1175 -99.0685 GPRESSURE: 9018000 139.146 14.0632 7.45178 39.9743 112.685 7.63189 21.5864 -11.8484 -77.2419 PRESSAVG: 9018000 17.2881 4.42102 -32.1875 4.42101 -34.7831 -20.4627 -32.1875 -20.4627 23.7262 GPRESSAVG: 9018000 17.1885 3.63322 -31.6729 4.64391 -34.6058 -20.2535 -32.5155 -20.4956 23.7984 TIMING: 9018000 CPU: 23699.4, 0.00257921/step Wall: 23699.4, 0.00257921/step, 0.703552 hours remaining, 208.894531 MB of memory in use. ENERGY: 9018000 608.8226 1704.9718 1717.5420 116.1370 -212521.7546 18403.0438 0.0000 0.0000 34578.9604 -155392.2771 299.8867 -189971.2374 -155289.7992 298.9030 22.9425 58.1965 561274.5578 2.0771 2.1270 PRESSURE: 9019000 -147.063 -16.7783 -70.6523 -16.777 -1.98348 -72.876 -70.6532 -72.876 170.506 GPRESSURE: 9019000 -185.333 72.9857 -156.486 -84.4251 90.7312 -125.428 -35.321 -40.3387 199.616 PRESSAVG: 9019000 -26.9149 6.26566 2.79968 6.26563 19.6105 10.2706 2.79965 10.2706 12.7978 GPRESSAVG: 9019000 -26.7591 7.10646 2.3958 5.97194 19.6001 10.3042 2.50175 10.1219 12.8545 TIMING: 9019000 CPU: 23702, 0.00256975/step Wall: 23702, 0.00256975/step, 0.700257 hours remaining, 208.972656 MB of memory in use. ENERGY: 9019000 587.6852 1805.9792 1715.2344 107.9142 -211929.7365 18218.9971 0.0000 0.0000 34532.2625 -154961.6638 299.4817 -189493.9263 -154868.4032 299.8197 7.1529 35.0050 562994.3747 1.8311 1.8985 PRESSURE: 9020000 117.817 -77.3893 -11.1234 -77.3888 90.2387 -92.3722 -11.1237 -92.3717 54.683 GPRESSURE: 9020000 173.035 -52.0005 -112.185 -68.2537 84.2897 -73.4782 40.4288 -140.141 115.689 PRESSAVG: 9020000 -2.13611 -36.4458 6.23098 -36.4458 14.4742 -5.20816 6.23099 -5.20818 -15.2742 GPRESSAVG: 9020000 -1.88039 -36.9383 6.04234 -36.1385 14.3722 -5.55812 6.64103 -4.78014 -15.2883 TIMING: 9020000 CPU: 23704.5, 0.0025741/step Wall: 23704.5, 0.0025741/step, 0.700728 hours remaining, 208.992188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9020000 604.3734 1739.6946 1692.3461 89.6389 -211896.3874 18326.9458 0.0000 0.0000 34785.7698 -154657.6189 301.6802 -189443.3887 -154559.8316 300.9050 87.5797 124.3380 561416.9533 -0.9787 -0.9322 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9020000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9020000 WRITING COORDINATES TO RESTART FILE AT STEP 9020000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9020000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 23708.6 LDB: ============== END OF LOAD BALANCING =============== 23708.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23708.6 LDB: ============= START OF LOAD BALANCING ============== 23708.8 LDB: Largest compute 5839 load 0.021571 is 18.0% of average load 0.119679 LDB: Average compute 0.001326 is 1.1% of average load 0.119679 LDB: TIME 23708.8 LOAD: AVG 0.119679 MAX 0.170987 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.836 MB LDB: TIME 23708.8 LOAD: AVG 0.119679 MAX 0.170987 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.043 MB LDB: TIME 23708.8 LOAD: AVG 0.119679 MAX 0.170987 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.043 MB LDB: ============== END OF LOAD BALANCING =============== 23708.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23708.8 PRESSURE: 9021000 92.3972 -46.6996 -80.5731 -46.699 239.747 -180.913 -80.5743 -180.913 -78.89 GPRESSURE: 9021000 121.802 49.3075 -154.986 -66.1982 266.402 -154.573 22.9526 -153.783 -27.3773 PRESSAVG: 9021000 11.0369 -19.1908 25.1419 -19.1908 -1.24079 15.0742 25.1419 15.0741 -13.2307 GPRESSAVG: 9021000 11.0127 -18.9422 25.3743 -19.0566 -1.07621 15.2096 25.1468 14.9085 -13.2689 TIMING: 9021000 CPU: 23707.2, 0.0026841/step Wall: 23707.2, 0.0026841/step, 0.729927 hours remaining, 210.781250 MB of memory in use. ENERGY: 9021000 582.0597 1771.0892 1720.9355 108.1983 -211912.1437 18154.5270 0.0000 0.0000 34651.2890 -154924.0449 300.5139 -189575.3339 -154831.5876 300.5529 84.4180 120.2756 562134.8978 -1.1449 -1.1108 PRESSURE: 9022000 136.985 183.795 -136.383 183.796 -56.9136 15.1448 -136.383 15.1436 -155.862 GPRESSURE: 9022000 178.355 133.679 -147.072 165.604 -49.1001 57.9531 -86.4444 -6.57068 -91.8377 PRESSAVG: 9022000 -17.4035 3.63847 -25.0529 3.63847 27.032 -7.53486 -25.0528 -7.53485 -1.72235 GPRESSAVG: 9022000 -17.5545 3.13475 -25.0346 3.68352 27.3311 -7.21063 -25.337 -7.84205 -1.84102 TIMING: 9022000 CPU: 23709.8, 0.00256983/step Wall: 23709.8, 0.00256983/step, 0.698138 hours remaining, 210.781250 MB of memory in use. ENERGY: 9022000 552.9416 1778.0321 1746.0449 106.0984 -212125.6700 18148.1316 0.0000 0.0000 34602.3333 -155192.0880 300.0894 -189794.4213 -155100.4287 299.9423 -25.2636 12.4724 562408.8299 2.6354 2.6452 PRESSURE: 9023000 -113.149 2.69566 -119.104 2.69553 -114.865 -31.4802 -119.104 -31.4796 -185.705 GPRESSURE: 9023000 -155.068 -57.4464 -42.5211 117.923 -32.6172 -115.894 -212.345 49.5296 -139.186 PRESSAVG: 9023000 -9.86612 12.4809 -26.7107 12.4809 -15.6596 -22.2667 -26.7107 -22.2667 12.7269 GPRESSAVG: 9023000 -9.6042 12.1509 -26.4518 12.3263 -15.9413 -22.3438 -26.484 -22.2505 12.8159 TIMING: 9023000 CPU: 23712.4, 0.00257281/step Wall: 23712.4, 0.00257281/step, 0.698231 hours remaining, 210.781250 MB of memory in use. ENERGY: 9023000 619.6476 1754.4886 1698.2627 87.5364 -211776.9228 17938.0812 0.0000 0.0000 33989.6283 -155689.2780 294.7757 -189678.9063 -155597.7594 299.3274 -137.9063 -108.9569 562440.0345 -4.2663 -4.2432 PRESSURE: 9024000 103.954 198.979 59.4245 198.979 112.802 69.087 59.4244 69.0881 -234.286 GPRESSURE: 9024000 112.412 253.612 49.4417 194.93 141.097 18.5206 120.873 163.8 -179.318 PRESSAVG: 9024000 20.3635 13.1185 -13.6941 13.1185 15.1273 -4.00107 -13.694 -4.00111 -40.6463 GPRESSAVG: 9024000 20.0704 13.4176 -14.1718 12.7149 15.1509 -4.42761 -13.6238 -3.74406 -40.5576 TIMING: 9024000 CPU: 23715, 0.00259709/step Wall: 23715, 0.00259709/step, 0.7041 hours remaining, 210.781250 MB of memory in use. ENERGY: 9024000 607.6982 1853.0429 1687.4945 100.2185 -212751.7879 18276.2269 0.0000 0.0000 34722.8668 -155504.2401 301.1347 -190227.1069 -155409.6597 298.4098 -5.8434 24.7301 561739.3241 -1.7185 -1.7788 LDB: ============= START OF LOAD BALANCING ============== 23718.9 LDB: ============== END OF LOAD BALANCING =============== 23718.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23718.9 LDB: ============= START OF LOAD BALANCING ============== 23719.2 LDB: Largest compute 5839 load 0.023122 is 19.3% of average load 0.119674 LDB: Average compute 0.001332 is 1.1% of average load 0.119674 LDB: TIME 23719.2 LOAD: AVG 0.119674 MAX 0.169581 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.387 MB LDB: TIME 23719.2 LOAD: AVG 0.119674 MAX 0.169581 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.387 MB LDB: TIME 23719.2 LOAD: AVG 0.119674 MAX 0.169581 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.387 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23719.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23719.2 PRESSURE: 9025000 -158.424 -0.57507 -83.2732 -0.574266 -351.264 -47.5757 -83.2741 -47.5751 16.1332 GPRESSURE: 9025000 -105.227 38.2561 -18.1041 18.7545 -321.873 -55.7002 -102.109 -82.6053 20.3563 PRESSAVG: 9025000 14.1421 19.9788 22.0613 19.9788 -5.23868 31.4982 22.0614 31.4983 -7.41464 GPRESSAVG: 9025000 14.1205 19.9165 22.4774 19.7307 -5.18771 31.6578 21.8358 31.3748 -7.6295 TIMING: 9025000 CPU: 23717.6, 0.00260055/step Wall: 23717.6, 0.00260055/step, 0.704315 hours remaining, 209.156250 MB of memory in use. ENERGY: 9025000 625.1557 1815.0289 1720.3680 98.8214 -212352.1409 18031.9457 0.0000 0.0000 34283.3443 -155777.4768 297.3229 -190060.8211 -155682.2696 298.5752 -164.5184 -135.5811 561072.7880 0.4963 0.4344 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9025000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9025000 WRITING COORDINATES TO RESTART FILE AT STEP 9025000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9025000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9026000 -95.0842 0.00555595 51.436 0.00638006 -228.966 162.053 51.4363 162.052 -287.66 GPRESSURE: 9026000 -19.1943 4.22935 31.2519 -14.7836 -225.382 192.705 90.0817 174.425 -263.997 PRESSAVG: 9026000 33.1515 19.3785 -23.2288 19.3785 4.10916 13.3288 -23.2288 13.3288 -24.1785 GPRESSAVG: 9026000 33.0687 19.308 -23.3351 20.026 4.49785 13.2535 -23.0168 13.0094 -24.2739 TIMING: 9026000 CPU: 23720.2, 0.00259021/step Wall: 23720.2, 0.00259021/step, 0.700795 hours remaining, 209.359375 MB of memory in use. ENERGY: 9026000 630.0150 1883.2344 1709.5240 105.6001 -212001.1016 17935.2237 0.0000 0.0000 34273.8812 -155463.6233 297.2409 -189737.5045 -155372.8315 298.1848 -203.9036 -169.5244 562584.4998 4.3607 4.4309 PRESSURE: 9027000 -156.201 -47.2429 -54.9187 -47.2421 -45.2966 -155.741 -54.9187 -155.741 66.7227 GPRESSURE: 9027000 -104.398 45.9228 -129.753 -118.508 -26.6783 -175.049 -73.6603 -180.005 85.4382 PRESSAVG: 9027000 -9.91081 9.59069 8.39951 9.59068 15.0774 -6.1034 8.39955 -6.10339 -4.33768 GPRESSAVG: 9027000 -9.61437 9.74 8.24676 8.65485 14.8762 -6.18882 8.15302 -5.97647 -4.29155 TIMING: 9027000 CPU: 23722.7, 0.00257841/step Wall: 23722.7, 0.00257841/step, 0.696887 hours remaining, 209.359375 MB of memory in use. ENERGY: 9027000 587.3360 1793.4997 1713.5343 120.9048 -211926.3234 17996.1908 0.0000 0.0000 34485.9051 -155228.9528 299.0797 -189714.8578 -155137.6915 299.0912 -44.9250 -15.2127 560960.6937 0.2763 0.3234 PRESSURE: 9028000 44.9613 5.03164 -68.0241 5.03194 -71.5451 4.23693 -68.0234 4.23679 -117.694 GPRESSURE: 9028000 51.2058 7.71642 -100.527 -2.41508 -17.2401 -43.3376 -50.374 -10.9347 -75.8235 PRESSAVG: 9028000 12.0859 21.2039 1.81992 21.2039 12.4785 -23.9307 1.81991 -23.9308 -7.01829 GPRESSAVG: 9028000 12.0547 21.266 1.57545 21.8833 12.3918 -24.6406 2.001 -23.2673 -6.55941 TIMING: 9028000 CPU: 23725.3, 0.00256688/step Wall: 23725.3, 0.00256688/step, 0.693058 hours remaining, 209.359375 MB of memory in use. ENERGY: 9028000 603.9428 1774.0585 1703.0556 113.5278 -212522.6096 18234.9966 0.0000 0.0000 34582.1422 -155510.8863 299.9143 -190093.0284 -155413.6154 299.3159 -48.0927 -13.9526 560548.7383 5.8487 5.9624 LDB: ============= START OF LOAD BALANCING ============== 23729.2 LDB: ============== END OF LOAD BALANCING =============== 23729.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23729.2 LDB: ============= START OF LOAD BALANCING ============== 23729.5 LDB: Largest compute 5838 load 0.021136 is 17.7% of average load 0.119642 LDB: Average compute 0.001330 is 1.1% of average load 0.119642 LDB: TIME 23729.5 LOAD: AVG 0.119642 MAX 0.169057 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 210 MB LDB: TIME 23729.5 LOAD: AVG 0.119642 MAX 0.169057 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210 MB LDB: TIME 23729.5 LOAD: AVG 0.119642 MAX 0.169057 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23729.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23729.5 PRESSURE: 9029000 72.0675 -36.0704 63.036 -36.07 43.6994 94.3413 63.0356 94.3404 -56.7142 GPRESSURE: 9029000 48.9143 -54.4146 -1.58494 -42.7509 84.7251 95.8657 31.3685 72.8711 15.5339 PRESSAVG: 9029000 -13.4457 -0.744887 17.2071 -0.744892 -14.5834 4.7691 17.2071 4.76904 32.4144 GPRESSAVG: 9029000 -13.7705 -1.20177 17.2134 -1.02263 -14.3966 5.72078 17.2157 4.62764 32.2351 TIMING: 9029000 CPU: 23727.9, 0.00258673/step Wall: 23727.9, 0.00258673/step, 0.6977 hours remaining, 208.328125 MB of memory in use. ENERGY: 9029000 600.9243 1776.2137 1701.5393 103.1208 -212678.1589 18443.6962 0.0000 0.0000 34440.4106 -155612.2541 298.6851 -190052.6646 -155523.8453 299.1596 19.6842 49.7244 560626.5145 1.4618 1.3560 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9030000 WRITING COORDINATES TO RESTART FILE AT STEP 9030000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9030000 -42.6077 -8.77678 -13.7311 -8.77654 -229.727 38.0784 -13.7323 38.0793 -22.6377 GPRESSURE: 9030000 -47.3634 11.4264 -28.1391 -44.8641 -167.166 68.2441 -59.6212 53.2797 10.9381 PRESSAVG: 9030000 -11.4329 24.4642 7.06971 24.4642 22.4766 7.87233 7.06971 7.87233 -14.9684 GPRESSAVG: 9030000 -11.5213 24.7584 6.88077 24.3649 22.3478 7.69117 7.05536 7.67185 -15.1081 TIMING: 9030000 CPU: 23730.5, 0.00259554/step Wall: 23730.5, 0.00259554/step, 0.699354 hours remaining, 208.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9030000 607.2969 1825.0537 1698.8220 101.3399 -212458.1314 18261.8577 0.0000 0.0000 34361.2626 -155602.4986 297.9987 -189963.7612 -155509.6486 298.4853 -98.3243 -67.8637 561931.2777 -1.3082 -1.4272 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9030000 WRITING VELOCITIES TO RESTART FILE AT STEP 9030000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9031000 37.2871 -149.32 -206.153 -149.321 -24.0023 23.9 -206.153 23.8994 -179.099 GPRESSURE: 9031000 52.3409 -191.116 -187.024 -145.069 37.2573 90.749 -158.882 71.2355 -151.9 PRESSAVG: 9031000 21.388 20.3346 23.8677 20.3346 -36.2936 16.8655 23.8677 16.8655 25.1301 GPRESSAVG: 9031000 21.3834 20.3125 24.0063 20.1016 -36.1599 16.5165 24.0638 17.1641 25.0257 TIMING: 9031000 CPU: 23733.1, 0.00258716/step Wall: 23733.1, 0.00258716/step, 0.696376 hours remaining, 208.734375 MB of memory in use. ENERGY: 9031000 594.5887 1795.8100 1703.0893 100.4931 -212041.7365 18072.2519 0.0000 0.0000 34496.3859 -155279.1176 299.1705 -189775.5036 -155182.7420 299.2377 -55.2715 -20.7673 562461.2371 3.4082 3.4164 PRESSURE: 9032000 -56.0613 -101.692 -96.0112 -101.691 -135.115 70.1463 -96.0086 70.1462 22.5521 GPRESSURE: 9032000 -72.214 -48.6148 -114.716 -144.87 -23.8034 92.1949 -115.211 133.204 23.7654 PRESSAVG: 9032000 -28.0843 -35.6221 -38.6344 -35.6221 -9.27332 -18.1942 -38.6345 -18.1941 29.7757 GPRESSAVG: 9032000 -28.0034 -35.5833 -38.4927 -35.4567 -9.08601 -18.2313 -39.5278 -18.1569 29.5605 TIMING: 9032000 CPU: 23735.7, 0.00259041/step Wall: 23735.7, 0.00259041/step, 0.696532 hours remaining, 208.734375 MB of memory in use. ENERGY: 9032000 595.6507 1784.9470 1721.6806 109.7838 -212174.5042 18093.9266 0.0000 0.0000 34725.3927 -155143.1227 301.1566 -189868.5154 -155047.3325 299.3720 -56.2082 -24.0840 562900.4057 -2.5273 -2.5097 LDB: ============= START OF LOAD BALANCING ============== 23739.6 LDB: ============== END OF LOAD BALANCING =============== 23739.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23739.6 LDB: ============= START OF LOAD BALANCING ============== 23739.9 LDB: Largest compute 5839 load 0.021431 is 17.9% of average load 0.119712 LDB: Average compute 0.001335 is 1.1% of average load 0.119712 LDB: TIME 23739.9 LOAD: AVG 0.119712 MAX 0.169539 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.789 MB LDB: TIME 23739.9 LOAD: AVG 0.119712 MAX 0.169539 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.992 MB LDB: TIME 23739.9 LOAD: AVG 0.119712 MAX 0.169539 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.992 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23739.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23739.9 PRESSURE: 9033000 -118.876 -59.1538 25.6229 -59.1539 33.6944 148.374 25.6229 148.374 167.934 GPRESSURE: 9033000 -38.0875 -95.6072 36.0758 -18.0735 16.0561 160.443 21.1007 22.1867 206.685 PRESSAVG: 9033000 -29.147 16.2867 -13.6702 16.2867 -9.24593 6.58551 -13.6702 6.58547 57.2283 GPRESSAVG: 9033000 -29.1708 16.2347 -13.9687 16.1134 -9.64952 6.71591 -13.0352 6.60701 57.4385 TIMING: 9033000 CPU: 23738.3, 0.0025952/step Wall: 23738.3, 0.0025952/step, 0.697101 hours remaining, 207.558594 MB of memory in use. ENERGY: 9033000 601.4699 1803.1588 1703.1071 105.0262 -211939.8131 18220.0718 0.0000 0.0000 34586.1504 -154920.8288 299.9490 -189506.9792 -154824.1426 299.8065 27.5840 61.5511 562496.7159 6.2785 6.2060 PRESSURE: 9034000 -114.749 -101.888 -14.7948 -101.889 251.717 118.173 -14.7951 118.174 84.173 GPRESSURE: 9034000 -116.727 -115.987 -50.5524 -103.468 301.492 57.218 18.994 104.497 128.57 PRESSAVG: 9034000 -6.42917 25.1757 -3.98903 25.1757 8.82952 34.2445 -3.98905 34.2444 -3.80552 GPRESSAVG: 9034000 -6.56795 25.54 -3.99876 25.702 8.62829 34.3197 -4.13668 34.2392 -3.53652 TIMING: 9034000 CPU: 23740.8, 0.0025748/step Wall: 23740.8, 0.0025748/step, 0.690906 hours remaining, 207.558594 MB of memory in use. ENERGY: 9034000 607.8953 1759.5299 1710.4180 104.6109 -212269.3043 18388.4261 0.0000 0.0000 34632.7301 -155065.6939 300.3530 -189698.4240 -154970.9479 300.3370 73.7138 104.4449 561956.3453 -0.4684 -0.4921 PRESSURE: 9035000 -81.6449 -14.8171 146.251 -14.8173 -237.677 71.9525 146.252 71.9529 -14.9905 GPRESSURE: 9035000 -56.4265 34.795 136.678 -13.2352 -210.932 29.8426 87.7261 87.8519 27.9943 PRESSAVG: 9035000 -11.2146 29.1208 -8.19257 29.1208 43.9636 4.02652 -8.19263 4.02651 -21.0124 GPRESSAVG: 9035000 -11.3025 29.0654 -8.26307 28.8615 44.2222 4.47587 -8.02963 3.82236 -21.3229 TIMING: 9035000 CPU: 23743.4, 0.00258261/step Wall: 23743.4, 0.00258261/step, 0.692282 hours remaining, 207.578125 MB of memory in use. ENERGY: 9035000 577.3555 1776.9395 1700.0940 94.7975 -212296.7270 18290.6452 0.0000 0.0000 34678.3445 -155178.5509 300.7486 -189856.8954 -155078.6779 299.7133 -111.4374 -79.7881 564235.0399 3.9122 3.8656 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9035000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9035000 WRITING COORDINATES TO RESTART FILE AT STEP 9035000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9035000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9036000 114.287 78.2213 64.8296 78.2206 -125.764 193.075 64.8305 193.075 -218.252 GPRESSURE: 9036000 117.039 80.4277 123.758 106.115 -102.002 174.676 -34.761 249.829 -152.44 PRESSAVG: 9036000 -19.9051 9.96133 26.9273 9.96135 33.6368 -16.3518 26.9272 -16.3519 15.3149 GPRESSAVG: 9036000 -20.0123 10.5415 26.782 9.78459 33.7509 -16.3318 26.896 -16.2835 15.2505 TIMING: 9036000 CPU: 23747.2, 0.00382147/step Wall: 23747.2, 0.00382147/step, 1.0233 hours remaining, 207.906250 MB of memory in use. ENERGY: 9036000 601.0003 1817.7099 1720.5947 95.8524 -212355.4548 18248.8262 0.0000 0.0000 34434.3102 -155437.1611 298.6322 -189871.4712 -155344.9095 299.6419 -76.5764 -45.8009 561474.0366 9.6822 9.6631 LDB: ============= START OF LOAD BALANCING ============== 23751.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 23751.2 LDB: =============== DONE WITH MIGRATION ================ 23751.2 LDB: ============= START OF LOAD BALANCING ============== 23751.4 LDB: Largest compute 5839 load 0.021447 is 17.9% of average load 0.119703 LDB: Average compute 0.001335 is 1.1% of average load 0.119703 LDB: TIME 23751.4 LOAD: AVG 0.119703 MAX 0.169192 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.328 MB LDB: TIME 23751.4 LOAD: AVG 0.119703 MAX 0.169192 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.402 MB LDB: TIME 23751.4 LOAD: AVG 0.119703 MAX 0.169192 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.402 MB LDB: ============== END OF LOAD BALANCING =============== 23751.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23751.4 PRESSURE: 9037000 147.042 -40.5909 110.142 -40.591 -77.9669 77.8587 110.142 77.8581 -203.041 GPRESSURE: 9037000 141.922 -36.0548 102.885 -79.3496 -55.4405 110.369 129.747 -35.3876 -126.216 PRESSAVG: 9037000 -2.06795 -6.10584 -7.7555 -6.10583 1.93609 -9.97208 -7.75552 -9.97208 7.41558 GPRESSAVG: 9037000 -1.71355 -6.40854 -7.2381 -6.02866 1.61808 -9.81386 -7.40798 -9.89515 7.50054 TIMING: 9037000 CPU: 23749.8, 0.00258858/step Wall: 23749.8, 0.00258858/step, 0.692446 hours remaining, 207.796875 MB of memory in use. ENERGY: 9037000 605.0893 1790.6898 1708.2804 98.0500 -212508.6715 18428.6133 0.0000 0.0000 34332.7866 -155545.1622 297.7517 -189877.9488 -155453.3149 298.3086 -44.6554 -13.2449 562425.4353 2.4279 2.4684 PRESSURE: 9038000 -216.811 141.813 63.2364 141.813 -83.7355 -62.0338 63.2363 -62.0328 -136.225 GPRESSURE: 9038000 -185.664 124.325 96.7222 111.738 -48.5902 -92.2748 42.3609 -66.0368 -99.574 PRESSAVG: 9038000 32.7034 -18.7361 0.977631 -18.7361 -7.24581 10.7377 0.977613 10.7377 -33.4825 GPRESSAVG: 9038000 32.2798 -18.789 0.81336 -18.7324 -6.86556 10.2071 0.774187 10.9353 -33.6569 TIMING: 9038000 CPU: 23752.4, 0.00257547/step Wall: 23752.4, 0.00257547/step, 0.688223 hours remaining, 207.796875 MB of memory in use. ENERGY: 9038000 641.0327 1757.3158 1717.5296 93.4724 -212088.8217 18057.7241 0.0000 0.0000 34376.4722 -155445.2749 298.1306 -189821.7471 -155351.2937 299.2059 -145.5905 -111.2759 560252.9705 -2.6750 -2.7476 PRESSURE: 9039000 118.197 -57.6912 232.098 -57.6906 -116.331 -20.5302 232.097 -20.53 -149.214 GPRESSURE: 9039000 95.3012 -77.2713 159.874 4.63919 -94.3996 -76.2302 275.368 80.5474 -52.4873 PRESSAVG: 9039000 33.0647 -43.7253 -22.1828 -43.7253 -8.29653 9.44589 -22.1828 9.44582 -28.1431 GPRESSAVG: 9039000 33.1511 -43.9983 -22.0754 -43.356 -8.50856 9.31836 -22.5005 9.49088 -27.9608 TIMING: 9039000 CPU: 23755, 0.00257711/step Wall: 23755, 0.00257711/step, 0.687945 hours remaining, 207.796875 MB of memory in use. ENERGY: 9039000 584.3509 1791.0708 1724.6584 94.6398 -212355.9156 18128.6941 0.0000 0.0000 34660.0923 -155372.4092 300.5903 -190032.5015 -155270.9919 298.7710 -49.1163 -17.1952 560887.6847 -1.1250 -1.1061 PRESSURE: 9040000 -57.8152 -163.999 -135.939 -163.999 132.141 -30.6979 -135.939 -30.6985 155.589 GPRESSURE: 9040000 -48.647 -155.086 -103.966 -190.831 179.057 -10.0514 -87.4604 -57.4888 185.932 PRESSAVG: 9040000 7.30456 -2.52313 12.0815 -2.52312 8.22431 21.432 12.0815 21.4319 -8.31471 GPRESSAVG: 9040000 7.05452 -2.53791 11.9866 -2.80419 8.42034 22.0771 12.2164 20.9784 -8.30955 TIMING: 9040000 CPU: 23757.6, 0.00258017/step Wall: 23757.6, 0.00258017/step, 0.688046 hours remaining, 207.796875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9040000 565.7762 1815.8731 1710.6434 103.1665 -212454.9869 18378.8966 0.0000 0.0000 34474.3948 -155406.2363 298.9798 -189880.6311 -155310.9996 299.2197 76.6382 105.4471 561129.0431 2.4047 2.3884 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9040000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9040000 WRITING COORDINATES TO RESTART FILE AT STEP 9040000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9040000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 23761.5 LDB: ============== END OF LOAD BALANCING =============== 23761.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23761.5 LDB: ============= START OF LOAD BALANCING ============== 23761.8 LDB: Largest compute 5839 load 0.021518 is 18.0% of average load 0.119658 LDB: Average compute 0.001337 is 1.1% of average load 0.119658 LDB: TIME 23761.8 LOAD: AVG 0.119658 MAX 0.167911 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.453 MB LDB: TIME 23761.8 LOAD: AVG 0.119658 MAX 0.167911 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.656 MB LDB: TIME 23761.8 LOAD: AVG 0.119658 MAX 0.167911 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.656 MB LDB: ============== END OF LOAD BALANCING =============== 23761.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23761.8 PRESSURE: 9041000 -16.75 -101.274 -44.3689 -101.273 -239.107 68.9819 -44.3689 68.9808 -436.006 GPRESSURE: 9041000 14.1908 -156.742 23.2812 -89.9788 -212.934 -7.64292 17.2827 108.448 -389.872 PRESSAVG: 9041000 3.80062 -0.683583 17.9167 -0.68364 -20.9624 19.1936 17.9166 19.1935 3.49773 GPRESSAVG: 9041000 4.14213 -0.776482 17.7351 -1.17159 -21.2196 18.898 18.3042 19.5796 3.61687 TIMING: 9041000 CPU: 23760.2, 0.00260934/step Wall: 23760.2, 0.00260934/step, 0.695099 hours remaining, 207.363281 MB of memory in use. ENERGY: 9041000 619.6857 1802.7266 1708.4379 99.4132 -212013.7783 17945.5334 0.0000 0.0000 34438.0612 -155399.9201 298.6647 -189837.9814 -155311.7981 299.1756 -230.6211 -196.2050 563894.9101 -4.5547 -4.4869 PRESSURE: 9042000 -84.542 20.8255 -56.6189 20.8259 -251.335 -139.044 -56.6171 -139.043 -13.9384 GPRESSURE: 9042000 -65.0828 52.5777 -40.4444 68.5966 -191.1 -183.856 -5.51097 -59.927 8.25027 PRESSAVG: 9042000 -11.6055 21.4007 -26.5707 21.4007 21.3341 27.8169 -26.5707 27.8168 -24.6471 GPRESSAVG: 9042000 -11.7494 21.585 -26.5704 21.5599 21.4204 28.0361 -26.8475 27.6759 -24.7285 TIMING: 9042000 CPU: 23762.8, 0.00257797/step Wall: 23762.8, 0.00257797/step, 0.686026 hours remaining, 207.382812 MB of memory in use. ENERGY: 9042000 612.3440 1812.9270 1723.2703 109.2889 -212397.6799 18158.3081 0.0000 0.0000 34271.1229 -155710.4188 297.2170 -189981.5416 -155616.9917 298.2930 -116.6051 -82.6442 561460.1609 -4.9728 -5.0192 PRESSURE: 9043000 -67.3778 -4.21005 -79.9251 -4.20943 -4.16506 -30.1222 -79.9268 -30.1209 20.7821 GPRESSURE: 9043000 -26.8173 14.1203 -65.6099 8.17035 28.0871 51.9827 -29.3042 -109.019 38.256 PRESSAVG: 9043000 1.94349 0.238357 -20.888 0.238332 0.446168 17.8616 -20.888 17.8615 2.63659 GPRESSAVG: 9043000 1.79275 -0.0817603 -20.4542 0.593927 0.50626 18.3502 -21.0385 17.3549 2.97518 TIMING: 9043000 CPU: 23765.3, 0.00257202/step Wall: 23765.3, 0.00257202/step, 0.683728 hours remaining, 207.382812 MB of memory in use. ENERGY: 9043000 618.5091 1787.3572 1715.3286 94.0164 -212532.5213 18296.2701 0.0000 0.0000 34157.3093 -155863.7307 296.2299 -190021.0400 -155772.3363 298.0374 -16.9203 13.1753 560687.0917 1.6754 1.7581 PRESSURE: 9044000 22.052 -76.7554 127.159 -76.756 147.148 -38.4243 127.159 -38.4247 -28.9177 GPRESSURE: 9044000 60.2298 -60.674 187.491 -78.3004 208.296 -81.4669 2.49142 -16.9736 -21.9623 PRESSAVG: 9044000 33.1563 -32.0726 36.4969 -32.0726 -30.4421 -19.7428 36.4969 -19.7428 -0.451877 GPRESSAVG: 9044000 33.3155 -31.6541 36.1862 -31.7538 -30.3509 -20.3125 36.2296 -19.3669 -0.684242 TIMING: 9044000 CPU: 23767.9, 0.00257628/step Wall: 23767.9, 0.00257628/step, 0.684145 hours remaining, 207.382812 MB of memory in use. ENERGY: 9044000 571.2427 1835.8509 1713.3654 96.4969 -212772.0449 18432.1430 0.0000 0.0000 34303.1667 -155819.7793 297.4949 -190122.9460 -155718.0252 297.9630 46.7608 82.1879 562543.4007 0.7541 0.7601 LDB: ============= START OF LOAD BALANCING ============== 23771.8 LDB: ============== END OF LOAD BALANCING =============== 23771.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23771.8 LDB: ============= START OF LOAD BALANCING ============== 23772.1 LDB: Largest compute 5795 load 0.020992 is 17.5% of average load 0.119755 LDB: Average compute 0.001335 is 1.1% of average load 0.119755 LDB: TIME 23772.1 LOAD: AVG 0.119755 MAX 0.170226 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.949 MB LDB: TIME 23772.1 LOAD: AVG 0.119755 MAX 0.170226 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.156 MB LDB: TIME 23772.1 LOAD: AVG 0.119755 MAX 0.170226 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.156 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23772.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23772.1 PRESSURE: 9045000 -139.906 195.664 34.0878 195.664 -34.9973 90.5447 34.0882 90.544 -50.8968 GPRESSURE: 9045000 -30.9529 133.617 45.3838 169.477 -73.803 93.9256 47.2491 30.2215 -9.63992 PRESSAVG: 9045000 -3.79014 3.92507 35.4964 3.92507 19.0137 -28.8939 35.4964 -28.8939 -16.7011 GPRESSAVG: 9045000 -3.51631 3.85706 35.7904 3.93871 18.8502 -28.7213 35.8555 -28.861 -16.9431 TIMING: 9045000 CPU: 23770.5, 0.00259306/step Wall: 23770.5, 0.00259306/step, 0.68788 hours remaining, 207.558594 MB of memory in use. ENERGY: 9045000 586.8706 1769.5321 1717.9587 105.5461 -212305.4470 18187.1237 0.0000 0.0000 34511.2102 -155427.2056 299.2991 -189938.4158 -155335.7489 298.8646 -75.2666 -38.1319 561974.0521 -0.4925 -0.5364 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9045000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9045000 WRITING COORDINATES TO RESTART FILE AT STEP 9045000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9045000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9046000 -39.7278 -20.9859 -41.2602 -20.9868 -77.9035 99.5002 -41.2603 99.4998 -306.432 GPRESSURE: 9046000 1.51907 -34.2007 -49.5908 -32.9693 -40.6178 163.51 -21.1435 19.0239 -291.067 PRESSAVG: 9046000 3.85638 10.3796 17.5045 10.3796 -16.1037 -14.0676 17.5045 -14.0676 8.93991 GPRESSAVG: 9046000 3.43398 10.3228 17.3319 10.5133 -15.9551 -14.6253 17.5788 -13.3043 9.06428 TIMING: 9046000 CPU: 23773.1, 0.0025889/step Wall: 23773.1, 0.0025889/step, 0.686058 hours remaining, 207.761719 MB of memory in use. ENERGY: 9046000 612.7527 1839.4171 1697.8773 96.8679 -212290.0803 17999.7383 0.0000 0.0000 34598.0510 -155445.3760 300.0522 -190043.4270 -155353.3064 298.9444 -141.3543 -110.0554 561135.3768 -1.1025 -1.1523 PRESSURE: 9047000 -27.2452 -85.7686 72.8779 -85.7668 137.497 -9.4159 72.8778 -9.41507 -53.7588 GPRESSURE: 9047000 101.562 -132.227 84.1205 -38.5193 120.674 -143.869 71.5319 17.6332 -47.2587 PRESSAVG: 9047000 17.0269 48.9994 14.7023 48.9994 16.4452 4.20481 14.7023 4.2048 -30.1519 GPRESSAVG: 9047000 17.014 48.448 14.9139 48.9188 16.7404 4.39592 14.665 3.67536 -30.4279 TIMING: 9047000 CPU: 23775.7, 0.00257852/step Wall: 23775.7, 0.00257852/step, 0.682591 hours remaining, 207.984375 MB of memory in use. ENERGY: 9047000 603.8593 1786.1293 1755.1636 91.1573 -212508.5911 18346.0235 0.0000 0.0000 34585.9018 -155340.3563 299.9469 -189926.2580 -155249.4523 299.3708 18.8311 58.3256 561255.4923 1.1067 1.1088 PRESSURE: 9048000 -39.1636 32.1417 96.6639 32.1429 -97.3565 -53.1661 96.6642 -53.1661 -213.488 GPRESSURE: 9048000 -71.4659 -15.1139 83.7249 70.3428 13.5285 -69.0238 77.2043 -29.9157 -188.102 PRESSAVG: 9048000 10.2454 15.935 30.0988 15.9349 -3.89962 1.46184 30.0988 1.46182 13.0437 GPRESSAVG: 9048000 10.1885 16.4393 30.2358 15.7181 -4.04009 1.85402 29.9718 1.24212 13.1852 TIMING: 9048000 CPU: 23778.2, 0.00257586/step Wall: 23778.2, 0.00257586/step, 0.681173 hours remaining, 207.984375 MB of memory in use. ENERGY: 9048000 628.5114 1812.4191 1737.8563 99.7354 -212787.5777 18391.3923 0.0000 0.0000 34625.6289 -155492.0346 300.2914 -190117.6634 -155398.8436 299.3571 -116.6693 -82.0133 563157.9562 6.4632 6.4445 LDB: ============= START OF LOAD BALANCING ============== 23782.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 23782.2 LDB: =============== DONE WITH MIGRATION ================ 23782.2 LDB: ============= START OF LOAD BALANCING ============== 23782.4 LDB: Largest compute 5795 load 0.020936 is 17.5% of average load 0.119691 LDB: Average compute 0.001335 is 1.1% of average load 0.119691 LDB: TIME 23782.4 LOAD: AVG 0.119691 MAX 0.171137 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.066 MB LDB: TIME 23782.4 LOAD: AVG 0.119691 MAX 0.171137 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.066 MB LDB: TIME 23782.4 LOAD: AVG 0.119691 MAX 0.171137 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.066 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23782.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23782.4 PRESSURE: 9049000 274.921 -77.5758 -88.8985 -77.5771 58.1698 6.00336 -88.8988 6.0041 177.011 GPRESSURE: 9049000 249.849 -145.696 -87.8147 -87.7221 84.7407 38.0484 -107.296 4.88022 267.316 PRESSAVG: 9049000 7.7471 27.3086 20.3804 27.3085 20.8906 19.9486 20.3804 19.9486 -11.4967 GPRESSAVG: 9049000 7.83498 27.7722 19.9498 27.525 20.8191 19.8408 20.536 20.2403 -11.4226 TIMING: 9049000 CPU: 23780.8, 0.00259655/step Wall: 23780.8, 0.00259655/step, 0.685923 hours remaining, 208.007812 MB of memory in use. ENERGY: 9049000 600.3158 1799.0015 1725.0793 106.6342 -212757.8362 18565.5760 0.0000 0.0000 34344.0799 -155617.1495 297.8497 -189961.2294 -155528.9322 298.7670 170.0340 200.6353 561109.4824 5.7137 5.7438 PRESSURE: 9050000 -133.713 -46.1516 -212.081 -46.1516 -109.738 104.864 -212.08 104.864 -201.949 GPRESSURE: 9050000 -94.7914 -48.853 -241.665 -23.5331 -96.6541 110.405 -215.015 11.9438 -148.68 PRESSAVG: 9050000 1.20544 34.1319 -13.9356 34.132 19.0552 4.6708 -13.9355 4.6708 14.0633 GPRESSAVG: 9050000 1.44042 33.8945 -13.53 33.9105 19.2996 4.60883 -14.1226 4.46834 13.7004 TIMING: 9050000 CPU: 23783.4, 0.00258581/step Wall: 23783.4, 0.00258581/step, 0.682367 hours remaining, 208.210938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9050000 624.3243 1890.4872 1721.4151 97.2193 -212779.4462 18304.3246 0.0000 0.0000 34603.2411 -155538.4347 300.0973 -190141.6758 -155452.1070 298.8442 -148.4670 -113.3750 561455.1442 11.4413 11.4802 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9050000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9050000 WRITING COORDINATES TO RESTART FILE AT STEP 9050000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9050000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9051000 -24.6914 -101.205 -0.568587 -101.204 226.868 -89.8028 -0.56824 -89.8023 13.9789 GPRESSURE: 9051000 27.5849 -22.4379 23.6682 -77.637 214.923 -14.7181 -54.0273 -181.474 57.6375 PRESSAVG: 9051000 -20.8995 11.634 -17.0881 11.634 -4.89199 14.6938 -17.0881 14.6938 29.1777 GPRESSAVG: 9051000 -20.8918 11.5313 -17.0318 11.9734 -5.17022 14.1154 -16.5886 15.2255 29.6201 TIMING: 9051000 CPU: 23786.1, 0.00264555/step Wall: 23786.1, 0.00264555/step, 0.697397 hours remaining, 208.222656 MB of memory in use. ENERGY: 9051000 577.2758 1803.3023 1724.7142 87.6732 -212197.8099 18250.7024 0.0000 0.0000 34445.6828 -155308.4592 298.7308 -189754.1420 -155219.1028 298.8127 72.0519 100.0484 561890.6794 1.1287 1.1860 PRESSURE: 9052000 -208.587 11.1669 -89.6448 11.1674 -41.456 2.45712 -89.6446 2.45567 -61.7866 GPRESSURE: 9052000 -161.955 -28.3219 -112.175 15.4895 -9.83287 8.63565 -127.469 -59.7528 -36.8229 PRESSAVG: 9052000 -13.0474 -4.97055 -10.7126 -4.97059 -2.81475 -20.6104 -10.7126 -20.6105 20.4427 GPRESSAVG: 9052000 -12.856 -5.10651 -10.7233 -4.25277 -2.87889 -20.0574 -11.2754 -20.677 20.2596 TIMING: 9052000 CPU: 23788.6, 0.00258094/step Wall: 23788.6, 0.00258094/step, 0.679647 hours remaining, 208.222656 MB of memory in use. ENERGY: 9052000 621.3899 1796.4023 1711.7677 103.2165 -212394.6212 18240.5085 0.0000 0.0000 34472.1646 -155449.1717 298.9605 -189921.3363 -155351.2442 299.0685 -103.9431 -69.5369 561920.5925 1.5268 1.5082 LDB: ============= START OF LOAD BALANCING ============== 23792.6 LDB: ============== END OF LOAD BALANCING =============== 23792.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23792.6 LDB: ============= START OF LOAD BALANCING ============== 23792.8 LDB: Largest compute 5796 load 0.020541 is 17.2% of average load 0.119751 LDB: Average compute 0.001327 is 1.1% of average load 0.119751 LDB: TIME 23792.8 LOAD: AVG 0.119751 MAX 0.169638 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.77 MB LDB: TIME 23792.8 LOAD: AVG 0.119751 MAX 0.169638 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.77 MB LDB: TIME 23792.8 LOAD: AVG 0.119751 MAX 0.169638 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.77 MB LDB: ============== END OF LOAD BALANCING =============== 23792.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23792.8 PRESSURE: 9053000 -168.364 -123.283 69.9298 -123.282 -164.752 -83.6185 69.9301 -83.6193 -181.946 GPRESSURE: 9053000 -173.129 -111.04 77.4821 -144.311 -139.125 -80.8484 92.3005 -194.185 -108.577 PRESSAVG: 9053000 9.21608 11.8173 5.80366 11.8173 13.5502 -15.3375 5.80366 -15.3375 -23.5933 GPRESSAVG: 9053000 8.9535 12.2773 6.03442 11.1372 13.8669 -15.3813 5.73759 -15.6927 -23.6642 TIMING: 9053000 CPU: 23791.2, 0.00259146/step Wall: 23791.2, 0.00259146/step, 0.681698 hours remaining, 209.351562 MB of memory in use. ENERGY: 9053000 622.1760 1806.9748 1700.8665 98.4212 -212408.2768 18069.2561 0.0000 0.0000 34421.3186 -155689.2637 298.5195 -190110.5823 -155594.8683 299.1732 -171.6873 -140.2769 560366.1902 -0.2757 -0.2813 PRESSURE: 9054000 -53.2133 148.45 81.065 148.45 44.9412 -53.2226 81.065 -53.2221 -101.894 GPRESSURE: 9054000 10.9976 197.837 110.576 56.2405 56.4972 -75.1473 29.609 -96.3086 -88.8486 PRESSAVG: 9054000 22.8948 5.12229 4.51998 5.12229 -9.85762 5.5474 4.51997 5.54736 -6.12432 GPRESSAVG: 9054000 23.1605 4.84803 4.19155 5.03469 -10.0777 5.32911 4.65943 5.65672 -6.37515 TIMING: 9054000 CPU: 23793.8, 0.00257965/step Wall: 23793.8, 0.00257965/step, 0.677873 hours remaining, 209.554688 MB of memory in use. ENERGY: 9054000 628.0131 1847.8262 1731.5973 112.0720 -212261.2576 18248.6553 0.0000 0.0000 34541.1181 -155151.9755 299.5585 -189693.0936 -155058.5421 299.4087 -36.7221 -7.1179 561753.2431 2.3043 2.2359 PRESSURE: 9055000 80.8541 38.6881 62.184 38.6886 -256.811 -86.2422 62.1844 -86.244 -240.66 GPRESSURE: 9055000 86.5707 -32.7284 128.229 64.7501 -201.37 -60.6446 31.0644 -75.988 -194.061 PRESSAVG: 9055000 -11.3785 16.5351 -6.34907 16.5352 22.8182 23.115 -6.34909 23.115 -21.4816 GPRESSAVG: 9055000 -11.3014 15.9321 -6.074 17.063 23.0266 22.7735 -6.51545 23.3905 -21.3651 TIMING: 9055000 CPU: 23796.4, 0.00257212/step Wall: 23796.4, 0.00257212/step, 0.675183 hours remaining, 209.554688 MB of memory in use. ENERGY: 9055000 610.8495 1784.2159 1723.0747 112.0943 -211738.1283 17874.1098 0.0000 0.0000 34662.0154 -154971.7686 300.6070 -189633.7840 -154878.8259 300.8645 -138.8724 -102.9535 562062.6235 -3.3473 -3.2133 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9055000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9055000 WRITING COORDINATES TO RESTART FILE AT STEP 9055000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9055000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9056000 204.204 81.5345 44.9868 81.5347 -141.937 92.0983 44.9863 92.097 204.484 GPRESSURE: 9056000 211.335 67.5138 78.6867 127.404 -78.0088 105.635 78.4282 57.8946 229.478 PRESSAVG: 9056000 19.4561 -12.4032 -6.93675 -12.4032 -32.7067 2.49302 -6.93671 2.49294 8.94622 GPRESSAVG: 9056000 19.3909 -11.6005 -7.02995 -12.9707 -32.6686 2.57137 -6.53334 2.34329 8.96302 TIMING: 9056000 CPU: 23799, 0.002598/step Wall: 23799, 0.002598/step, 0.681254 hours remaining, 209.554688 MB of memory in use. ENERGY: 9056000 583.4603 1770.1557 1709.9374 91.6644 -212806.3099 18434.5151 0.0000 0.0000 34608.3780 -155608.1989 300.1418 -190216.5769 -155513.9717 299.5310 88.9169 120.9345 561901.4533 -1.4348 -1.4382 LDB: ============= START OF LOAD BALANCING ============== 23802.9 LDB: ============== END OF LOAD BALANCING =============== 23802.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23802.9 LDB: ============= START OF LOAD BALANCING ============== 23803.2 LDB: Largest compute 5795 load 0.022193 is 18.6% of average load 0.119626 LDB: Average compute 0.001330 is 1.1% of average load 0.119626 LDB: TIME 23803.2 LOAD: AVG 0.119626 MAX 0.171598 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.422 MB LDB: TIME 23803.2 LOAD: AVG 0.119626 MAX 0.171598 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.5 MB LDB: TIME 23803.2 LOAD: AVG 0.119626 MAX 0.171598 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.5 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23803.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23803.2 PRESSURE: 9057000 179.413 -21.3291 49.9649 -21.329 264.109 -235.314 49.9645 -235.313 35.3606 GPRESSURE: 9057000 208.856 -41.839 55.2699 0.982911 302.454 -298.68 48.7002 -183.97 58.5336 PRESSAVG: 9057000 11.4571 27.2536 -7.78674 27.2536 -0.0611022 -11.3648 -7.78676 -11.3648 -10.3643 GPRESSAVG: 9057000 11.7024 27.0083 -7.78937 27.9992 -0.410607 -11.0183 -8.09083 -11.5699 -10.3507 TIMING: 9057000 CPU: 23801.6, 0.00258751/step Wall: 23801.6, 0.00258751/step, 0.677783 hours remaining, 207.414062 MB of memory in use. ENERGY: 9057000 617.9568 1739.2221 1734.3584 109.3566 -212692.0467 18515.3461 0.0000 0.0000 34688.9480 -155286.8586 300.8405 -189975.8067 -155198.3491 298.9003 159.6275 189.9480 560425.2869 0.3439 0.3137 PRESSURE: 9058000 -0.123318 139.782 11.3204 139.783 -146.75 13.721 11.3196 13.7211 95.5711 GPRESSURE: 9058000 60.1629 241.765 5.41196 65.8674 -190.959 -17.7369 84.7773 115.095 192.572 PRESSAVG: 9058000 1.07749 -12.9402 -19.6049 -12.9401 1.86578 12.022 -19.6049 12.0221 17.9387 GPRESSAVG: 9058000 0.933819 -12.4182 -19.7962 -13.4392 2.17734 12.3977 -19.8191 11.9665 18.2319 TIMING: 9058000 CPU: 23804.1, 0.00257479/step Wall: 23804.1, 0.00257479/step, 0.673737 hours remaining, 207.714844 MB of memory in use. ENERGY: 9058000 608.8628 1816.8148 1724.9894 91.1791 -212314.7718 18257.5964 0.0000 0.0000 34663.5852 -155151.7442 300.6206 -189815.3294 -155057.2866 300.1775 -17.1008 20.5920 561202.5337 6.9607 7.1144 PRESSURE: 9059000 -22.0671 16.4207 39.8163 16.4214 188.707 -101.188 39.8161 -101.187 200.662 GPRESSURE: 9059000 8.40459 27.3895 23.7498 -27.983 193.223 -23.2795 20.51 -168.633 278.617 PRESSAVG: 9059000 12.62 -30.7494 -1.87113 -30.7494 -48.5532 -6.52719 -1.87118 -6.52719 21.39 GPRESSAVG: 9059000 12.5815 -31.3288 -1.77691 -30.3237 -48.6382 -6.98137 -1.93196 -6.78032 21.3569 TIMING: 9059000 CPU: 23806.7, 0.00257388/step Wall: 23806.7, 0.00257388/step, 0.672784 hours remaining, 207.917969 MB of memory in use. ENERGY: 9059000 590.8656 1774.4667 1720.5932 96.4283 -212194.3585 18472.7215 0.0000 0.0000 34713.9281 -154825.3551 301.0572 -189539.2831 -154732.9159 300.3815 122.4339 160.0815 562570.4928 -4.8478 -4.8999 PRESSURE: 9060000 125.926 173.141 145.49 173.141 38.2652 -135.637 145.491 -135.637 -25.5971 GPRESSURE: 9060000 158.276 142.134 95.6693 178.665 49.5937 -113.784 169.831 -200.727 27.2428 PRESSAVG: 9060000 13.1924 23.2991 8.45433 23.2991 3.57027 -13.8069 8.45433 -13.8069 4.95758 GPRESSAVG: 9060000 13.379 23.5689 8.4211 23.0212 3.1126 -13.6569 8.88212 -13.8235 4.94399 TIMING: 9060000 CPU: 23809.3, 0.00257979/step Wall: 23809.3, 0.00257979/step, 0.673613 hours remaining, 207.917969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9060000 593.1123 1814.3511 1702.1263 94.2136 -212039.3263 18360.8222 0.0000 0.0000 34567.0126 -154907.6883 299.7831 -189474.7009 -154806.3459 300.8116 46.1979 78.3709 562009.9676 7.2401 7.1452 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9060000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9060000 WRITING COORDINATES TO RESTART FILE AT STEP 9060000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9060000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 23813.2 LDB: ============== END OF LOAD BALANCING =============== 23813.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23813.2 LDB: ============= START OF LOAD BALANCING ============== 23813.5 LDB: Largest compute 5795 load 0.021570 is 18.0% of average load 0.119688 LDB: Average compute 0.001336 is 1.1% of average load 0.119688 LDB: TIME 23813.5 LOAD: AVG 0.119688 MAX 0.170474 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.156 MB LDB: TIME 23813.5 LOAD: AVG 0.119688 MAX 0.170474 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.227 MB LDB: TIME 23813.5 LOAD: AVG 0.119688 MAX 0.170474 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.227 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23813.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23813.5 PRESSURE: 9061000 -26.3286 -90.8628 -19.4314 -90.8628 27.7862 189.538 -19.4299 189.54 -33.4912 GPRESSURE: 9061000 -33.4991 -44.5149 -58.4585 -124.127 98.4222 164.875 -37.2742 206.316 -5.42197 PRESSAVG: 9061000 -11.6108 25.5841 10.6219 25.5841 12.2755 -16.7773 10.6219 -16.7773 -1.75402 GPRESSAVG: 9061000 -11.7003 25.3612 10.2338 25.5735 12.4379 -16.7667 10.5178 -16.4449 -1.85853 TIMING: 9061000 CPU: 23811.9, 0.00260418/step Wall: 23811.9, 0.00260418/step, 0.679256 hours remaining, 209.015625 MB of memory in use. ENERGY: 9061000 626.1571 1769.1521 1717.7580 92.7700 -212400.9050 18413.2232 0.0000 0.0000 34748.4517 -155033.3930 301.3566 -189781.8447 -154942.1839 300.3201 -10.6779 19.8337 562267.0986 -0.3631 -0.3736 PRESSURE: 9062000 -230.401 158.041 39.3571 158.04 -182.584 8.50865 39.3584 8.50937 -47.9886 GPRESSURE: 9062000 -192.938 136.146 71.7047 184.404 -144.849 16.1549 10.6049 -17.0269 -23.7229 PRESSAVG: 9062000 7.26312 24.7718 7.62809 24.7718 14.968 -1.57152 7.62812 -1.57152 -25.1924 GPRESSAVG: 9062000 7.27087 24.7003 7.95417 24.9116 15.0355 -1.72444 7.95477 -1.39477 -25.1004 TIMING: 9062000 CPU: 23814.5, 0.00257658/step Wall: 23814.5, 0.00257658/step, 0.671342 hours remaining, 209.238281 MB of memory in use. ENERGY: 9062000 589.1548 1843.7456 1720.7723 103.6662 -211976.4921 18032.6672 0.0000 0.0000 34635.8409 -155050.6451 300.3800 -189686.4860 -154957.7512 299.9604 -153.6577 -120.5033 562707.3362 -0.9871 -0.9313 PRESSURE: 9063000 163.688 -24.6238 -133.802 -24.6247 120.894 -180.706 -133.802 -180.706 169.744 GPRESSURE: 9063000 129.596 -164.373 -29.4719 79.9932 201.148 -201.841 -184.231 -149.027 217.041 PRESSAVG: 9063000 -18.8521 25.2375 11.7664 25.2376 -5.29659 17.3105 11.7664 17.3104 17.3175 GPRESSAVG: 9063000 -18.8266 25.2389 12.0546 25.5244 -4.95588 17.0542 11.3202 17.5947 17.1483 TIMING: 9063000 CPU: 23817.1, 0.00258505/step Wall: 23817.1, 0.00258505/step, 0.672831 hours remaining, 209.238281 MB of memory in use. ENERGY: 9063000 586.8832 1798.9491 1743.8450 109.3220 -212055.4441 18351.9117 0.0000 0.0000 34555.4672 -154909.0659 299.6829 -189464.5331 -154817.8698 300.3729 151.4418 182.5951 560727.9978 -2.2771 -2.2114 PRESSURE: 9064000 239.136 9.36508 92.2888 9.36489 -56.9823 -196.153 92.2906 -196.152 -28.5892 GPRESSURE: 9064000 253.008 -22.1515 73.9292 -57.2155 -58.4756 -184.885 13.9379 -249.485 60.4275 PRESSAVG: 9064000 16.5831 -5.99052 10.0514 -5.99053 0.778447 -11.9015 10.0514 -11.9015 -17.7438 GPRESSAVG: 9064000 16.2467 -5.08924 9.38702 -6.49849 0.730897 -11.791 10.1464 -12.1594 -17.2376 TIMING: 9064000 CPU: 23819.6, 0.00257339/step Wall: 23819.6, 0.00257339/step, 0.669082 hours remaining, 209.238281 MB of memory in use. ENERGY: 9064000 585.9682 1836.3892 1716.3155 100.2026 -211985.2214 18166.9869 0.0000 0.0000 34312.5438 -155266.8153 297.5762 -189579.3590 -155177.6046 300.0386 51.1883 84.9865 560617.2549 -0.1274 -0.0867 LDB: ============= START OF LOAD BALANCING ============== 23823.6 LDB: ============== END OF LOAD BALANCING =============== 23823.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23823.6 LDB: ============= START OF LOAD BALANCING ============== 23823.8 LDB: Largest compute 5795 load 0.021430 is 17.9% of average load 0.119649 LDB: Average compute 0.001331 is 1.1% of average load 0.119649 LDB: TIME 23823.8 LOAD: AVG 0.119649 MAX 0.167612 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.594 MB LDB: TIME 23823.8 LOAD: AVG 0.119649 MAX 0.167612 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.594 MB LDB: TIME 23823.8 LOAD: AVG 0.119649 MAX 0.167612 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.594 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23823.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23823.8 PRESSURE: 9065000 108.59 -7.43898 -31.2803 -7.43882 -6.31607 35.2235 -31.2801 35.224 -64.9133 GPRESSURE: 9065000 138.583 -50.7919 -28.3175 -80.3869 31.7417 130.153 -65.2257 -101.947 -34.3335 PRESSAVG: 9065000 -10.8753 18.8303 -11.7408 18.8302 -37.0899 -40.5545 -11.7408 -40.5546 37.1171 GPRESSAVG: 9065000 -10.72 18.3019 -11.1454 19.1443 -37.1041 -40.1124 -12.0006 -40.8371 37.0266 TIMING: 9065000 CPU: 23822.2, 0.00258059/step Wall: 23822.2, 0.00258059/step, 0.670236 hours remaining, 209.042969 MB of memory in use. ENERGY: 9065000 585.5606 1810.6749 1727.4107 99.3317 -212235.0678 18172.1372 0.0000 0.0000 34602.1507 -155237.8020 300.0878 -189839.9527 -155142.0370 300.0115 12.4536 45.3304 562826.2735 -3.6161 -3.5992 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9065000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9065000 WRITING COORDINATES TO RESTART FILE AT STEP 9065000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9065000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9066000 -54.8374 89.6766 -97.56 89.675 -66.8961 -31.6756 -97.5603 -31.6737 61.9829 GPRESSURE: 9066000 17.1365 67.8161 -115.38 33.0588 -95.0054 -17.9558 -17.3079 17.0816 122.534 PRESSAVG: 9066000 -38.1463 -3.60553 1.27022 -3.60556 12.3303 34.7096 1.2702 34.7097 21.1022 GPRESSAVG: 9066000 -37.858 -3.88387 0.853723 -3.62341 12.2882 34.8763 1.32391 35.0931 20.9466 TIMING: 9066000 CPU: 23824.9, 0.00269481/step Wall: 23824.9, 0.00269481/step, 0.699154 hours remaining, 209.042969 MB of memory in use. ENERGY: 9066000 586.3218 1742.3201 1690.9326 90.5896 -212396.8706 18358.1631 0.0000 0.0000 34123.5104 -155805.0330 295.9368 -189928.5434 -155709.5167 298.7608 -19.9169 14.8885 562032.7423 -1.5713 -1.5411 PRESSURE: 9067000 -98.1128 -4.43737 -18.0302 -4.43591 -37.6604 -98.1754 -18.0305 -98.1763 84.8962 GPRESSURE: 9067000 -29.2914 65.797 61.5021 -104.755 -51.4938 -89.3901 -51.7001 -69.3488 134.107 PRESSAVG: 9067000 -18.6215 -0.477041 6.09925 -0.477016 -15.3946 -6.23678 6.09925 -6.23681 51.8248 GPRESSAVG: 9067000 -18.8086 -0.308293 5.97326 -0.475107 -15.4605 -6.0329 6.17936 -6.79044 51.9616 TIMING: 9067000 CPU: 23827.5, 0.00257368/step Wall: 23827.5, 0.00257368/step, 0.667012 hours remaining, 209.042969 MB of memory in use. ENERGY: 9067000 616.9623 1804.8584 1729.2835 95.4386 -212523.9182 18168.8888 0.0000 0.0000 34380.3535 -155728.1331 298.1643 -190108.4866 -155632.9483 298.3759 -16.9590 17.7739 560203.2346 5.9362 5.8975 PRESSURE: 9068000 -71.4286 -29.8807 -42.977 -29.8807 212.421 -168.66 -42.9778 -168.66 -51.2942 GPRESSURE: 9068000 -103.995 -52.946 -53.7125 -21.9989 250.677 -107.492 -3.20177 -174.609 48.0322 PRESSAVG: 9068000 -7.31142 -1.43441 -28.1568 -1.43439 -0.436187 -19.7987 -28.1568 -19.7987 17.3298 GPRESSAVG: 9068000 -7.20892 -1.48758 -28.257 -1.45644 -0.675308 -20.0683 -27.8684 -19.8019 17.3846 TIMING: 9068000 CPU: 23830.1, 0.00257504/step Wall: 23830.1, 0.00257504/step, 0.66665 hours remaining, 209.042969 MB of memory in use. ENERGY: 9068000 603.1064 1838.5832 1709.2075 95.6817 -212425.1527 18370.4416 0.0000 0.0000 34342.2200 -155465.9124 297.8335 -189808.1323 -155371.6434 298.3785 29.8993 64.9045 561155.5849 3.1941 3.1668 LDB: ============= START OF LOAD BALANCING ============== 23834 LDB: ============== END OF LOAD BALANCING =============== 23834 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23834 LDB: ============= START OF LOAD BALANCING ============== 23834.2 LDB: Largest compute 5795 load 0.021756 is 18.2% of average load 0.119664 LDB: Average compute 0.001332 is 1.1% of average load 0.119664 LDB: TIME 23834.3 LOAD: AVG 0.119664 MAX 0.170554 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.391 MB LDB: TIME 23834.3 LOAD: AVG 0.119664 MAX 0.170554 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.598 MB LDB: TIME 23834.3 LOAD: AVG 0.119664 MAX 0.170554 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.598 MB LDB: ============== END OF LOAD BALANCING =============== 23834.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23834.3 PRESSURE: 9069000 119.525 144.072 112.73 144.072 -305.973 -51.5968 112.729 -51.5971 120.601 GPRESSURE: 9069000 159.675 100.807 126.871 247.187 -231.333 -153.063 129.564 18.6865 98.6684 PRESSAVG: 9069000 -0.423242 -11.8343 -13.0789 -11.8344 16.4113 -7.30273 -13.079 -7.30271 -12.2457 GPRESSAVG: 9069000 -0.203443 -12.0779 -13.1021 -11.446 16.6177 -7.19204 -13.1081 -7.05512 -12.6907 TIMING: 9069000 CPU: 23832.7, 0.00258954/step Wall: 23832.7, 0.00258954/step, 0.669684 hours remaining, 207.816406 MB of memory in use. ENERGY: 9069000 590.2442 1799.8921 1708.6203 99.8098 -212342.1496 18285.2986 0.0000 0.0000 34544.2554 -155314.0293 299.5857 -189858.2847 -155219.3612 299.1815 -21.9489 9.0035 560575.0267 1.2474 1.2412 PRESSURE: 9070000 -102.699 -121.447 157.52 -121.446 -24.0298 127.197 157.521 127.197 -191.384 GPRESSURE: 9070000 -23.3018 -88.1085 149.126 -126.075 -50.0158 61.1855 93.0687 218.298 -143.66 PRESSAVG: 9070000 28.7114 13.598 15.2338 13.598 16.6114 1.89389 15.2338 1.89388 -21.8849 GPRESSAVG: 9070000 28.6837 13.565 15.7098 13.5598 16.6396 1.75338 14.9724 1.8346 -21.7077 TIMING: 9070000 CPU: 23835.2, 0.00257347/step Wall: 23835.2, 0.00257347/step, 0.664814 hours remaining, 208.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9070000 635.9331 1766.7222 1714.8403 106.2410 -212073.8066 18106.8684 0.0000 0.0000 34536.6809 -155206.5208 299.5200 -189743.2016 -155116.4096 299.3995 -106.0376 -72.3259 563106.3965 7.8127 7.8718 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9070000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9070000 WRITING COORDINATES TO RESTART FILE AT STEP 9070000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9070000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9071000 -125.059 -2.27185 -2.1908 -2.27154 218.73 143.524 -2.19101 143.524 -279.336 GPRESSURE: 9071000 -160.59 3.7849 -33.2565 -84.4893 335.436 104.392 5.98949 152.647 -250.855 PRESSAVG: 9071000 -11.25 -13.9118 2.99752 -13.9117 39.3513 3.39922 2.99755 3.3992 -11.6741 GPRESSAVG: 9071000 -11.051 -13.6689 3.2638 -14.2694 39.0737 3.692 3.27774 3.39695 -11.4754 TIMING: 9071000 CPU: 23837.8, 0.00258706/step Wall: 23837.8, 0.00258706/step, 0.667605 hours remaining, 208.019531 MB of memory in use. ENERGY: 9071000 634.2029 1770.5191 1744.8951 115.3967 -212228.0421 18244.7445 0.0000 0.0000 34355.9418 -155362.3421 297.9525 -189718.2839 -155274.1239 299.6869 -61.8880 -25.3362 562756.6901 5.4758 5.5158 PRESSURE: 9072000 -222.941 -141.822 8.00372 -141.823 84.8827 -149.563 8.00459 -149.562 106.18 GPRESSURE: 9072000 -159.875 -173.141 -17.4058 -83.6098 123.174 -196.175 7.83678 -78.5027 116.178 PRESSAVG: 9072000 -0.915442 4.54444 1.51229 4.54445 -6.70611 26.0379 1.51228 26.0379 21.0949 GPRESSAVG: 9072000 -0.791225 4.57765 1.52531 5.14687 -6.78336 26.3568 1.54564 25.9655 21.1247 TIMING: 9072000 CPU: 23840.4, 0.00258319/step Wall: 23840.4, 0.00258319/step, 0.665889 hours remaining, 208.019531 MB of memory in use. ENERGY: 9072000 634.9335 1773.2366 1723.1128 115.4580 -212329.0983 18376.4935 0.0000 0.0000 34399.4589 -155306.4050 298.3299 -189705.8639 -155215.0734 299.3378 -10.6261 26.4923 561379.1131 4.4911 4.5167 LDB: ============= START OF LOAD BALANCING ============== 23844.3 LDB: ============== END OF LOAD BALANCING =============== 23844.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23844.3 LDB: ============= START OF LOAD BALANCING ============== 23844.6 LDB: Largest compute 5796 load 0.019159 is 16.0% of average load 0.119748 LDB: Average compute 0.001323 is 1.1% of average load 0.119748 LDB: TIME 23844.6 LOAD: AVG 0.119748 MAX 0.170355 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.816 MB LDB: TIME 23844.6 LOAD: AVG 0.119748 MAX 0.170355 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.82 MB LDB: TIME 23844.6 LOAD: AVG 0.119748 MAX 0.170355 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.82 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23844.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23844.6 PRESSURE: 9073000 -257.329 -65.6884 -72.229 -65.6895 -382.844 17.0017 -72.2287 17.0035 211.661 GPRESSURE: 9073000 -210.841 -120.66 -103.319 -16.6237 -308.592 54.4437 11.5534 68.9136 189.535 PRESSAVG: 9073000 -6.65746 -15.6941 -23.4963 -15.6941 3.14588 0.441378 -23.4963 0.441363 22.36 GPRESSAVG: 9073000 -6.80149 -15.7332 -23.7596 -15.9557 3.29516 0.0388999 -23.1462 0.442602 22.3279 TIMING: 9073000 CPU: 23843, 0.00259488/step Wall: 23843, 0.00259488/step, 0.668181 hours remaining, 207.613281 MB of memory in use. ENERGY: 9073000 591.7323 1817.2138 1715.3853 105.1515 -211977.2401 18000.2532 0.0000 0.0000 34305.9525 -155441.5515 297.5190 -189747.5040 -155344.2009 299.2487 -142.8372 -109.9660 560962.2597 6.2828 6.2739 PRESSURE: 9074000 -192.504 -256.3 -92.8684 -256.298 118.445 -88.4988 -92.868 -88.4973 -55.4537 GPRESSURE: 9074000 -170.305 -181.502 -97.7231 -296.376 175.614 -129.881 -133.98 -64.5972 -27.7003 PRESSAVG: 9074000 2.96777 -14.263 -5.00374 -14.2629 -19.9941 -15.5952 -5.00375 -15.5952 27.6413 GPRESSAVG: 9074000 2.67485 -14.0119 -4.94776 -14.3809 -20.0465 -15.5716 -4.99864 -16.0652 27.8454 TIMING: 9074000 CPU: 23845.6, 0.00257843/step Wall: 23845.6, 0.00257843/step, 0.663231 hours remaining, 207.683594 MB of memory in use. ENERGY: 9074000 621.0621 1787.7083 1719.4915 102.2762 -212207.2465 18247.3173 0.0000 0.0000 34510.7873 -155218.6039 299.2954 -189729.3912 -155124.1532 299.7688 -43.1707 -7.4639 561546.8019 3.5383 3.4912 PRESSURE: 9075000 122.687 -188.922 -61.7642 -188.923 178.522 -132.571 -61.7631 -132.572 -12.8437 GPRESSURE: 9075000 143.393 -261.379 -28.8655 -182.743 199.894 -156.77 19.0501 -95.8967 47.1083 PRESSAVG: 9075000 -31.5701 -7.55923 -0.013206 -7.55923 5.34645 -10.7811 -0.013249 -10.7811 25.7723 GPRESSAVG: 9075000 -31.353 -7.3112 -0.201301 -7.50416 5.36639 -10.8771 0.255711 -10.6019 25.5485 TIMING: 9075000 CPU: 23848.1, 0.00257133/step Wall: 23848.1, 0.00257133/step, 0.660688 hours remaining, 207.683594 MB of memory in use. ENERGY: 9075000 568.2443 1806.6171 1749.9674 103.9901 -212276.2074 18227.5648 0.0000 0.0000 34307.9473 -155511.8765 297.5363 -189819.8238 -155423.7712 298.7633 96.1218 130.1316 560774.0944 -0.1504 -0.1460 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9075000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9075000 WRITING COORDINATES TO RESTART FILE AT STEP 9075000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9075000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9076000 -151.929 -125.721 13.7629 -125.72 -361.949 30.6006 13.7625 30.6007 -109.212 GPRESSURE: 9076000 -108.195 -184.923 69.8046 -13.0284 -307.954 68.255 -18.1363 -54.0058 -115.414 PRESSAVG: 9076000 9.98288 -8.29494 -19.0294 -8.29496 -28.1029 26.0157 -19.0294 26.0157 27.5291 GPRESSAVG: 9076000 10.2589 -8.25912 -18.5177 -8.21051 -28.2275 26.7023 -19.3581 25.7653 27.2991 TIMING: 9076000 CPU: 23850.7, 0.00257457/step Wall: 23850.7, 0.00257457/step, 0.660805 hours remaining, 207.683594 MB of memory in use. ENERGY: 9076000 633.3430 1791.2560 1707.5798 100.3758 -212343.9956 18067.7792 0.0000 0.0000 34250.3151 -155793.3466 297.0365 -190043.6617 -155701.8845 298.4796 -207.6967 -177.1876 561107.6790 3.1364 3.1102 LDB: ============= START OF LOAD BALANCING ============== 23854.6 LDB: ============== END OF LOAD BALANCING =============== 23854.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23854.6 LDB: ============= START OF LOAD BALANCING ============== 23854.9 LDB: Largest compute 5795 load 0.019320 is 16.1% of average load 0.119698 LDB: Average compute 0.001328 is 1.1% of average load 0.119698 LDB: TIME 23854.9 LOAD: AVG 0.119698 MAX 0.167888 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.328 MB LDB: TIME 23854.9 LOAD: AVG 0.119698 MAX 0.167888 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.516 MB LDB: TIME 23854.9 LOAD: AVG 0.119698 MAX 0.167888 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.516 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23854.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23854.9 PRESSURE: 9077000 80.2145 -7.97528 42.3931 -7.97539 -82.7662 4.56368 42.3926 4.56323 -99.3338 GPRESSURE: 9077000 33.3911 -63.8522 41.8543 85.0953 -42.2707 85.8124 62.3698 -120.023 11.9518 PRESSAVG: 9077000 -9.0175 -23.9606 -23.0175 -23.9606 37.501 -4.85518 -23.0175 -4.85516 -19.8122 GPRESSAVG: 9077000 -9.26672 -24.0899 -23.2948 -24.3086 37.6699 -5.29599 -22.9641 -4.4787 -19.8216 TIMING: 9077000 CPU: 23853.3, 0.00258804/step Wall: 23853.3, 0.00258804/step, 0.663544 hours remaining, 209.609375 MB of memory in use. ENERGY: 9077000 596.5602 1761.0533 1745.8840 100.0650 -212398.1747 18289.2614 0.0000 0.0000 34543.1379 -155362.2129 299.5760 -189905.3509 -155267.0311 298.6829 -33.9618 1.0241 561328.4854 2.8904 2.8605 PRESSURE: 9078000 -7.30588 57.3788 -179.524 57.3798 -277.017 -83.0326 -179.523 -83.0339 -115.418 GPRESSURE: 9078000 21.2948 62.3609 -37.6483 103.864 -212.273 -82.613 -198.032 -59.9727 -114.166 PRESSAVG: 9078000 4.21895 1.07624 -6.65695 1.07629 2.3877 -19.8817 -6.65692 -19.8817 4.44872 GPRESSAVG: 9078000 4.348 1.05461 -6.92085 1.25332 2.45531 -20.2114 -6.51408 -19.7814 4.49273 TIMING: 9078000 CPU: 23855.9, 0.00256936/step Wall: 23855.9, 0.00256936/step, 0.658042 hours remaining, 209.921875 MB of memory in use. ENERGY: 9078000 606.9084 1741.2474 1715.3453 103.2264 -212826.0042 18320.1268 0.0000 0.0000 34503.0921 -155836.0578 299.2287 -190339.1499 -155744.8389 299.1943 -133.2470 -101.7146 561985.8123 3.6851 3.7653 PRESSURE: 9079000 -182.052 -11.9785 -79.5587 -11.9789 -108.491 -89.9824 -79.559 -89.9822 35.7608 GPRESSURE: 9079000 -119.147 -79.3473 -92.9389 15.9166 -96.2164 -117.663 -107.959 -173.3 73.5405 PRESSAVG: 9079000 -25.265 8.61413 -7.7693 8.61411 23.6392 -3.35937 -7.76929 -3.35935 19.6772 GPRESSAVG: 9079000 -25.1971 8.4592 -7.71612 8.60751 23.4523 -2.76341 -8.30602 -3.54508 19.8414 TIMING: 9079000 CPU: 23858.4, 0.00257199/step Wall: 23858.4, 0.00257198/step, 0.657999 hours remaining, 209.921875 MB of memory in use. ENERGY: 9079000 589.0294 1738.0479 1715.9067 113.8624 -212143.9925 18099.9569 0.0000 0.0000 34403.3943 -155483.7948 298.3641 -189887.1891 -155390.8383 298.8262 -84.9273 -47.2744 560880.2181 6.0171 6.0322 PRESSURE: 9080000 243.405 -70.3604 29.7857 -70.36 -36.7505 -67.8779 29.7856 -67.8792 -138.853 GPRESSURE: 9080000 307.394 -63.8677 103.38 -94.5364 -68.4107 -136.309 -78.4894 -63.229 -68.6675 PRESSAVG: 9080000 -27.9188 -3.08032 11.7354 -3.08028 45.3684 -24.6992 11.7354 -24.6992 -17.0264 GPRESSAVG: 9080000 -28.0511 -3.10669 12.2308 -2.88779 45.5892 -25.1306 11.3379 -24.6819 -17.3055 TIMING: 9080000 CPU: 23861, 0.00257529/step Wall: 23861, 0.00257529/step, 0.65813 hours remaining, 209.921875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9080000 590.4470 1802.7144 1703.3279 99.8905 -212545.2098 18429.3082 0.0000 0.0000 34500.7485 -155418.7733 299.2084 -189919.5218 -155317.5732 299.1421 22.6004 56.7718 560785.9316 0.1410 0.0775 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9080000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9080000 WRITING COORDINATES TO RESTART FILE AT STEP 9080000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9080000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 23865 LDB: ============== END OF LOAD BALANCING =============== 23865 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23865 LDB: ============= START OF LOAD BALANCING ============== 23865.3 LDB: Largest compute 5795 load 0.022447 is 18.8% of average load 0.119679 LDB: Average compute 0.001334 is 1.1% of average load 0.119679 LDB: TIME 23865.3 LOAD: AVG 0.119679 MAX 0.165523 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.988 MB LDB: TIME 23865.3 LOAD: AVG 0.119679 MAX 0.165523 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.059 MB LDB: TIME 23865.3 LOAD: AVG 0.119679 MAX 0.165523 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.059 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23865.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23865.3 PRESSURE: 9081000 -74.5144 -100.402 56.5066 -100.402 82.5332 -94.6548 56.5066 -94.6544 -152.569 GPRESSURE: 9081000 -87.6057 -113.134 81.9913 -78.7786 142.594 0.387368 41.1393 -142.099 -102.92 PRESSAVG: 9081000 25.3978 -1.15113 33.513 -1.15119 -16.5398 -1.84415 33.5129 -1.84415 1.53655 GPRESSAVG: 9081000 25.0472 -0.947143 33.0231 -1.25054 -16.5632 -1.72247 34.0608 -1.70874 1.76687 TIMING: 9081000 CPU: 23863.7, 0.00266396/step Wall: 23863.7, 0.00266396/step, 0.680051 hours remaining, 208.386719 MB of memory in use. ENERGY: 9081000 585.9181 1795.6809 1728.0365 115.5762 -212321.3363 18094.9208 0.0000 0.0000 34430.3471 -155570.8567 298.5978 -190001.2037 -155472.5075 299.3058 -48.1833 -15.9775 561329.8121 3.4649 3.4170 PRESSURE: 9082000 -142.777 -23.8106 18.0667 -23.8107 65.0082 3.66061 18.0647 3.65935 -51.8712 GPRESSURE: 9082000 -151.658 7.55459 80.734 59.4625 145.56 30.3925 34.1183 -33.1861 -10.1377 PRESSAVG: 9082000 -8.14546 4.54358 -21.1998 4.54354 -5.75628 -27.3081 -21.1998 -27.3081 16.1018 GPRESSAVG: 9082000 -8.17572 4.58413 -21.1421 4.51142 -5.79327 -27.2135 -21.1306 -27.359 15.8675 TIMING: 9082000 CPU: 23866.3, 0.00257361/step Wall: 23866.3, 0.00257361/step, 0.656271 hours remaining, 208.589844 MB of memory in use. ENERGY: 9082000 624.5813 1791.0828 1718.7064 104.1822 -212543.0885 18240.2886 0.0000 0.0000 34382.4524 -155681.7948 298.1825 -190064.2472 -155592.1037 298.6086 -43.2134 -5.4116 561273.4248 0.7333 0.6328 PRESSURE: 9083000 4.86624 -40.282 145.323 -40.2819 -23.5357 54.1584 145.322 54.1589 -253.984 GPRESSURE: 9083000 60.9039 9.49886 178.954 -135.186 44.5912 151.365 166.733 4.01339 -293.383 PRESSAVG: 9083000 -0.849797 10.5062 12.004 10.5063 4.56907 13.6209 12.004 13.6209 -13.22 GPRESSAVG: 9083000 -0.769694 10.5432 12.14 10.535 4.58186 13.4476 11.9256 13.3893 -13.2772 TIMING: 9083000 CPU: 23868.8, 0.00257024/step Wall: 23868.8, 0.00257024/step, 0.654697 hours remaining, 208.589844 MB of memory in use. ENERGY: 9083000 607.5932 1863.9585 1745.8204 107.5394 -212521.1928 18166.9269 0.0000 0.0000 34273.8860 -155755.4685 297.2409 -190029.3545 -155673.5720 298.6060 -90.8845 -62.6293 561437.5109 -3.1669 -3.1550 PRESSURE: 9084000 15.1752 123.424 5.28607 123.424 -50.3856 -91.5789 5.28536 -91.5789 -43.2223 GPRESSURE: 9084000 58.7266 174.703 6.70931 102.024 16.6685 -80.7555 -73.942 -47.4736 -65.6485 PRESSAVG: 9084000 -15.0673 3.37289 1.62099 3.37286 12.1435 -1.54334 1.62098 -1.54332 16.5604 GPRESSAVG: 9084000 -14.7567 3.32663 1.6422 3.37107 12.1186 -1.28871 1.82003 -1.2103 16.7153 TIMING: 9084000 CPU: 23871.4, 0.00256638/step Wall: 23871.4, 0.00256638/step, 0.653002 hours remaining, 208.589844 MB of memory in use. ENERGY: 9084000 649.9074 1813.5011 1694.7434 108.2662 -212465.5674 18320.5563 0.0000 0.0000 34440.4384 -155438.1546 298.6853 -189878.5930 -155338.0520 298.6816 -26.1442 3.2489 561474.3750 4.5456 4.6924 LDB: ============= START OF LOAD BALANCING ============== 23875.3 LDB: ============== END OF LOAD BALANCING =============== 23875.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23875.3 LDB: ============= START OF LOAD BALANCING ============== 23875.6 LDB: Largest compute 5839 load 0.020801 is 17.4% of average load 0.119717 LDB: Average compute 0.001326 is 1.1% of average load 0.119717 LDB: TIME 23875.6 LOAD: AVG 0.119717 MAX 0.167848 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.559 MB LDB: TIME 23875.6 LOAD: AVG 0.119717 MAX 0.167848 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.762 MB LDB: TIME 23875.6 LOAD: AVG 0.119717 MAX 0.167848 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.762 MB LDB: ============== END OF LOAD BALANCING =============== 23875.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23875.6 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9085000 WRITING COORDINATES TO RESTART FILE AT STEP 9085000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9085000 -48.6667 172.552 -199.675 172.551 83.3357 -19.284 -199.675 -19.2832 -29.2508 GPRESSURE: 9085000 -5.56279 120.288 -211.725 183.913 136.792 -119.686 -175.801 -53.2518 -20.799 PRESSAVG: 9085000 6.55243 10.1753 7.20116 10.1753 -28.704 18.1679 7.20114 18.1679 18.1255 GPRESSAVG: 9085000 6.8157 10.1696 7.16635 10.3609 -28.6865 18.0506 7.02505 17.74 18.1861 TIMING: 9085000 CPU: 23874, 0.00259641/step Wall: 23874, 0.00259641/step, 0.659922 hours remaining, 209.777344 MB of memory in use. ENERGY: 9085000 607.9849 1747.4664 1718.2013 90.0267 -212299.0361 18202.7458 0.0000 0.0000 34515.2298 -155417.3812 299.3340 -189932.6110 -155318.5784 299.2730 1.8061 36.8101 561203.0501 -1.3420 -1.2282 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9085000 WRITING VELOCITIES TO RESTART FILE AT STEP 9085000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9086000 102.984 78.2114 90.4632 78.2109 301.287 22.4602 90.4633 22.4609 423.676 GPRESSURE: 9086000 133.612 -6.31026 109.83 112.145 334.955 10.3065 59.5598 -33.1437 444.755 PRESSAVG: 9086000 -15.1681 -12.1712 -35.2876 -12.1712 -15.5455 -13.2278 -35.2876 -13.2278 18.6876 GPRESSAVG: 9086000 -15.3466 -12.2476 -35.7619 -12.0946 -15.6276 -13.5032 -35.0754 -12.7922 18.7461 TIMING: 9086000 CPU: 23876.6, 0.00258834/step Wall: 23876.6, 0.00258834/step, 0.657151 hours remaining, 209.777344 MB of memory in use. ENERGY: 9086000 588.1301 1831.2242 1723.3627 103.1547 -212698.4118 18609.1160 0.0000 0.0000 34502.0193 -155341.4049 299.2194 -189843.4242 -155248.7825 299.1816 275.9824 304.4407 562051.9383 -4.0087 -4.0760 PRESSURE: 9087000 -157.092 -23.0166 11.4049 -23.0158 -140.159 14.6133 11.4049 14.6117 85.7485 GPRESSURE: 9087000 -113.618 82.5803 86.8681 10.1908 -133.05 113.96 -75.8288 11.7824 132.031 PRESSAVG: 9087000 -28.5098 -0.550891 6.5982 -0.550858 20.3472 4.18385 6.5982 4.1838 4.67128 GPRESSAVG: 9087000 -28.6658 -0.804375 6.99223 -0.468169 20.6602 4.94112 6.22287 3.76298 4.53231 TIMING: 9087000 CPU: 23879.2, 0.00258264/step Wall: 23879.2, 0.00258264/step, 0.654987 hours remaining, 209.777344 MB of memory in use. ENERGY: 9087000 619.2615 1817.5155 1683.5809 101.9833 -212630.7748 18402.4528 0.0000 0.0000 34495.6169 -155510.3640 299.1639 -190005.9808 -155413.9941 298.6655 -70.5009 -38.2121 562236.2322 -1.1638 -1.1578 PRESSURE: 9088000 65.3763 61.5725 -103.495 61.5715 -19.7384 67.9864 -103.495 67.9873 -76.0057 GPRESSURE: 9088000 146.687 -91.9608 -184.633 80.7241 20.6978 69.0942 -87.3083 88.4323 -115.502 PRESSAVG: 9088000 20.0789 -4.62405 34.9204 -4.62405 1.19021 18.7355 34.9204 18.7355 -17.8689 GPRESSAVG: 9088000 20.262 -4.34229 34.5414 -4.52124 1.20016 17.8793 35.3811 18.7481 -17.9148 TIMING: 9088000 CPU: 23881.7, 0.0025861/step Wall: 23881.7, 0.0025861/step, 0.655145 hours remaining, 209.777344 MB of memory in use. ENERGY: 9088000 619.0364 1785.2741 1724.0871 101.6440 -212815.8612 18342.4234 0.0000 0.0000 34663.6496 -155579.7467 300.6211 -190243.3963 -155483.7760 298.5928 -10.1226 17.2944 560872.6045 1.1334 1.1824 LDB: ============= START OF LOAD BALANCING ============== 23885.7 LDB: ============== END OF LOAD BALANCING =============== 23885.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23885.7 LDB: ============= START OF LOAD BALANCING ============== 23885.9 LDB: Largest compute 5795 load 0.020474 is 17.1% of average load 0.119703 LDB: Average compute 0.001328 is 1.1% of average load 0.119703 LDB: TIME 23885.9 LOAD: AVG 0.119703 MAX 0.167348 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.844 MB LDB: TIME 23885.9 LOAD: AVG 0.119703 MAX 0.167348 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.922 MB LDB: TIME 23885.9 LOAD: AVG 0.119703 MAX 0.167348 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.922 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23885.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23885.9 PRESSURE: 9089000 -16.2993 40.9002 18.7216 40.8997 -176.641 15.2039 18.7216 15.2043 -139.822 GPRESSURE: 9089000 -3.54672 74.0919 12.3375 15.074 -96.34 90.8132 66.0761 -102.005 -135.138 PRESSAVG: 9089000 8.23885 9.81642 -8.47619 9.81641 -7.52531 20.9972 -8.47617 20.9972 -4.35555 GPRESSAVG: 9089000 8.15849 9.39272 -8.11259 9.62695 -7.36476 20.8807 -9.05439 20.9353 -4.60015 TIMING: 9089000 CPU: 23884.3, 0.00260032/step Wall: 23884.3, 0.00260032/step, 0.658025 hours remaining, 207.152344 MB of memory in use. ENERGY: 9089000 627.3965 1800.2097 1725.0697 117.1094 -212536.2133 18175.3267 0.0000 0.0000 34485.5699 -155605.5313 299.0767 -190091.1012 -155511.9399 298.9210 -110.9206 -78.3415 562117.2244 -1.2140 -1.2688 PRESSURE: 9090000 -89.7692 -13.9214 -97.5876 -13.9211 149.509 16.8479 -97.5884 16.8476 -26.8552 GPRESSURE: 9090000 -71.2629 -28.059 -88.8676 -47.5731 222.137 22.0504 -143.811 14.6642 -29.1383 PRESSAVG: 9090000 21.4125 -10.5245 -3.90074 -10.5245 -7.45385 -36.1767 -3.90071 -36.1767 -3.35932 GPRESSAVG: 9090000 21.4905 -10.1613 -3.84125 -10.9065 -7.441 -36.0629 -4.03842 -36.1753 -3.40812 TIMING: 9090000 CPU: 23886.9, 0.00257071/step Wall: 23886.9, 0.00257071/step, 0.649819 hours remaining, 207.578125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9090000 576.7599 1803.6797 1710.3255 105.9882 -212406.1669 18300.8611 0.0000 0.0000 34438.9961 -155469.5563 298.6728 -189908.5524 -155375.8517 298.9697 10.9617 40.5787 561690.8209 3.5331 3.5471 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9090000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9090000 WRITING COORDINATES TO RESTART FILE AT STEP 9090000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9090000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9091000 -234.36 -15.7588 -83.862 -15.7572 -129.784 -147.495 -83.8611 -147.496 53.0024 GPRESSURE: 9091000 -178.126 -32.5074 -223.669 -12.3632 -62.5875 -106.026 -61.6422 -163.839 42.2661 PRESSAVG: 9091000 11.3189 -17.1137 4.90037 -17.1137 -16.4351 -20.4123 4.90035 -20.4124 -23.9184 GPRESSAVG: 9091000 11.4948 -17.4706 4.57019 -16.5922 -16.6774 -20.3552 5.10722 -20.3237 -23.5229 TIMING: 9091000 CPU: 23889.5, 0.00259662/step Wall: 23889.5, 0.00259662/step, 0.655647 hours remaining, 207.578125 MB of memory in use. ENERGY: 9091000 606.8776 1807.6712 1725.2251 82.9735 -212687.0135 18383.9573 0.0000 0.0000 34346.1980 -155734.1109 297.8680 -190080.3089 -155637.9409 298.6872 -103.7139 -66.1491 562234.0807 -9.6782 -9.5685 PRESSURE: 9092000 -193.775 55.0134 -14.6015 55.0138 -162.658 89.2349 -14.6 89.2354 -193.907 GPRESSURE: 9092000 -179.041 16.4624 -42.1009 77.2095 -163.964 47.262 -15.3502 127.227 -98.9826 PRESSAVG: 9092000 -24.3085 -46.1728 -8.82856 -46.1728 11.7375 19.5088 -8.82857 19.5088 13.0151 GPRESSAVG: 9092000 -24.3757 -46.0309 -8.82334 -45.9449 11.6731 19.7095 -8.56294 19.2278 13.2063 TIMING: 9092000 CPU: 23892.1, 0.00257604/step Wall: 23892.1, 0.00257604/step, 0.649735 hours remaining, 207.781250 MB of memory in use. ENERGY: 9092000 635.3141 1792.7471 1734.7548 98.0348 -212175.7664 18137.3823 0.0000 0.0000 34391.5634 -155385.9699 298.2615 -189777.5333 -155294.3958 298.3520 -183.4467 -147.3293 562067.1487 0.1481 0.1679 LDB: ============= START OF LOAD BALANCING ============== 23896 LDB: ============== END OF LOAD BALANCING =============== 23896 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23896 LDB: ============= START OF LOAD BALANCING ============== 23896.3 LDB: Largest compute 5839 load 0.021809 is 18.2% of average load 0.119737 LDB: Average compute 0.001328 is 1.1% of average load 0.119737 LDB: TIME 23896.3 LOAD: AVG 0.119737 MAX 0.168759 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.844 MB LDB: TIME 23896.3 LOAD: AVG 0.119737 MAX 0.168759 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.844 MB LDB: TIME 23896.3 LOAD: AVG 0.119737 MAX 0.168759 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.844 MB LDB: ============== END OF LOAD BALANCING =============== 23896.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23896.3 PRESSURE: 9093000 242.192 -117.043 8.96468 -117.043 5.10061 9.77391 8.96609 9.77341 -110.413 GPRESSURE: 9093000 351.959 -108.735 54.5154 -99.2979 -24.5629 5.36168 -9.25904 -7.80289 -97.4188 PRESSAVG: 9093000 -27.6729 -22.3216 5.24793 -22.3216 6.93286 -3.2989 5.24794 -3.29893 28.0176 GPRESSAVG: 9093000 -27.6329 -22.1074 5.46864 -22.7611 7.17272 -3.24061 5.33634 -3.20174 27.6993 TIMING: 9093000 CPU: 23894.7, 0.00257882/step Wall: 23894.7, 0.00257882/step, 0.64972 hours remaining, 208.125000 MB of memory in use. ENERGY: 9093000 609.4036 1772.8603 1732.3431 99.1985 -212241.0112 18306.1231 0.0000 0.0000 34631.7243 -155089.3583 300.3443 -189721.0825 -154992.7393 299.8524 45.6264 76.6591 562974.6299 2.4258 2.4130 PRESSURE: 9094000 -33.2348 -15.6162 23.0496 -15.6155 175.35 -50.2188 23.0499 -50.219 210.012 GPRESSURE: 9094000 8.72251 -24.155 41.4071 17.6815 226.223 -112.559 59.8306 -3.13322 213.798 PRESSAVG: 9094000 13.0294 -7.97345 8.22544 -7.97342 -38.3293 8.64357 8.2254 8.64356 43.6798 GPRESSAVG: 9094000 12.8881 -8.49532 8.32678 -8.05942 -38.3135 8.62379 8.41969 8.6901 43.8271 TIMING: 9094000 CPU: 23897.3, 0.0025821/step Wall: 23897.3, 0.0025821/step, 0.649829 hours remaining, 208.417969 MB of memory in use. ENERGY: 9094000 657.8831 1776.3114 1716.2368 113.2656 -212772.2057 18457.0475 0.0000 0.0000 34645.0472 -155406.4140 300.4598 -190051.4613 -155320.0049 299.5623 117.3757 149.5811 559745.0900 6.1266 6.1339 PRESSURE: 9095000 -263.469 26.6809 92.6385 26.6811 62.5992 114.376 92.6375 114.377 51.2728 GPRESSURE: 9095000 -227.866 100.841 116.172 -3.68095 94.4842 155.672 -33.2024 60.317 73.1505 PRESSAVG: 9095000 11.3125 7.96048 5.89966 7.96049 -7.72421 24.5455 5.89966 24.5455 11.4779 GPRESSAVG: 9095000 11.3861 8.59245 6.26045 8.27905 -7.9844 24.0293 5.64845 24.3864 11.5068 TIMING: 9095000 CPU: 23899.8, 0.00256802/step Wall: 23899.8, 0.00256802/step, 0.645573 hours remaining, 208.417969 MB of memory in use. ENERGY: 9095000 578.8582 1835.6999 1719.7834 93.3658 -212401.8049 18274.4850 0.0000 0.0000 34288.5892 -155611.0236 297.3684 -189899.6128 -155519.3299 298.9541 -49.8658 -20.0772 561770.9660 5.0221 4.9695 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9095000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9095000 WRITING COORDINATES TO RESTART FILE AT STEP 9095000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9095000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9096000 -183.038 -136.175 -51.0894 -136.176 9.48131 -59.3602 -51.0884 -59.3611 -9.79574 GPRESSURE: 9096000 -185.765 -180.296 -87.0431 -100.332 12.8597 -12.2946 20.8731 -78.9946 77.1333 PRESSAVG: 9096000 -38.9442 -5.12158 -23.6532 -5.12157 22.3991 -4.39012 -23.6532 -4.39016 16.7392 GPRESSAVG: 9096000 -39.0663 -5.02206 -23.422 -5.75495 22.379 -4.37322 -24.1204 -4.58476 16.8657 TIMING: 9096000 CPU: 23902.5, 0.00264398/step Wall: 23902.5, 0.00264398/step, 0.663934 hours remaining, 208.542969 MB of memory in use. ENERGY: 9096000 635.4416 1853.0946 1724.7542 103.6278 -212075.4030 17980.7047 0.0000 0.0000 34442.6861 -155335.0940 298.7048 -189777.7802 -155240.5892 299.3359 -61.1174 -31.9240 560374.2810 0.0647 0.0594 LDB: ============= START OF LOAD BALANCING ============== 23906.4 LDB: ============== END OF LOAD BALANCING =============== 23906.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23906.4 LDB: ============= START OF LOAD BALANCING ============== 23906.7 LDB: Largest compute 5839 load 0.022690 is 18.9% of average load 0.119751 LDB: Average compute 0.001329 is 1.1% of average load 0.119751 LDB: TIME 23906.7 LOAD: AVG 0.119751 MAX 0.166614 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.414 MB LDB: TIME 23906.7 LOAD: AVG 0.119751 MAX 0.166614 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.488 MB LDB: TIME 23906.7 LOAD: AVG 0.119751 MAX 0.166614 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.488 MB LDB: ============== END OF LOAD BALANCING =============== 23906.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23906.7 PRESSURE: 9097000 -7.02829 -101.609 -171.321 -101.608 -31.8238 81.1076 -171.321 81.1078 -76.1855 GPRESSURE: 9097000 23.5124 -122.354 -145.717 -144.88 -12.6552 65.3572 -205.122 131.852 -24.7086 PRESSAVG: 9097000 -8.48048 11.8755 12.5633 11.8755 -25.1714 14.737 12.5633 14.737 33.4965 GPRESSAVG: 9097000 -8.5106 11.3383 12.2619 12.3989 -24.9418 14.9257 12.7932 15.056 33.1961 TIMING: 9097000 CPU: 23905, 0.0025767/step Wall: 23905, 0.0025767/step, 0.646322 hours remaining, 207.617188 MB of memory in use. ENERGY: 9097000 569.4920 1764.1755 1718.6951 97.7745 -212594.9413 18395.1994 0.0000 0.0000 34290.7569 -155758.8478 297.3872 -190049.6047 -155663.7155 298.5587 -38.3459 -4.6171 562231.7430 -0.0518 -0.0854 PRESSURE: 9098000 -275.733 -2.55114 71.8163 -2.55187 -40.7224 15.575 71.8153 15.575 -227.467 GPRESSURE: 9098000 -200.98 -40.0117 4.87509 -1.68713 -24.3851 -12.6799 83.827 72.4787 -215.199 PRESSAVG: 9098000 12.2339 -52.7307 -1.8073 -52.7307 9.53003 28.2766 -1.80732 28.2766 -3.56284 GPRESSAVG: 9098000 12.3134 -52.734 -1.48377 -53.0234 9.63318 28.2394 -1.66653 28.2878 -3.63821 TIMING: 9098000 CPU: 23907.6, 0.00257638/step Wall: 23907.6, 0.00257638/step, 0.645528 hours remaining, 207.820312 MB of memory in use. ENERGY: 9098000 614.6240 1779.2384 1710.8690 105.2262 -212644.0912 18214.0464 0.0000 0.0000 34492.0948 -155727.9923 299.1333 -190220.0871 -155642.0286 298.3650 -181.3075 -146.8545 561875.4856 6.0670 6.1028 PRESSURE: 9099000 96.3881 -200.876 88.372 -200.877 14.3786 -43.0154 88.3715 -43.0152 207.981 GPRESSURE: 9099000 56.6946 -134.904 134.774 -258.449 97.4876 -47.0808 41.0045 -43.2938 265.366 PRESSAVG: 9099000 3.50184 13.1133 -7.84663 13.1133 -7.46176 37.657 -7.8466 37.657 13.8725 GPRESSAVG: 9099000 3.28741 13.2884 -7.82785 13.2508 -7.83773 37.4002 -8.16903 37.8329 14.1729 TIMING: 9099000 CPU: 23910.2, 0.00256698/step Wall: 23910.2, 0.00256698/step, 0.642458 hours remaining, 207.820312 MB of memory in use. ENERGY: 9099000 587.3508 1811.7414 1725.3390 102.9456 -212653.3297 18565.4046 0.0000 0.0000 34387.3636 -155473.1846 298.2251 -189860.5482 -155375.5477 298.2691 106.2494 139.8494 560340.0041 3.3042 3.2075 PRESSURE: 9100000 -87.7141 4.24323 51.7151 4.2424 94.2008 -60.6994 51.7147 -60.7009 -201.962 GPRESSURE: 9100000 -69.2498 -30.8765 80.1503 10.0413 165.444 -93.819 -55.7583 -84.6449 -191.934 PRESSAVG: 9100000 -14.8443 2.704 -9.72824 2.70398 -35.5947 8.85587 -9.72822 8.85583 29.9775 GPRESSAVG: 9100000 -14.6242 2.84057 -9.60001 2.91529 -35.7541 9.06754 -10.391 8.49719 29.7428 TIMING: 9100000 CPU: 23912.8, 0.00256805/step Wall: 23912.8, 0.00256805/step, 0.642012 hours remaining, 207.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9100000 610.7975 1774.2494 1724.8627 89.7650 -211962.4728 18020.7771 0.0000 0.0000 34239.2197 -155502.8014 296.9403 -189742.0212 -155411.0325 298.2183 -65.1585 -31.9132 561091.1686 -6.8205 -6.8785 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9100000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9100000 WRITING COORDINATES TO RESTART FILE AT STEP 9100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9100000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 23916.7 LDB: ============== END OF LOAD BALANCING =============== 23916.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23916.7 LDB: ============= START OF LOAD BALANCING ============== 23917 LDB: Largest compute 5839 load 0.021097 is 17.6% of average load 0.119708 LDB: Average compute 0.001331 is 1.1% of average load 0.119708 LDB: TIME 23917 LOAD: AVG 0.119708 MAX 0.16708 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.156 MB LDB: TIME 23917 LOAD: AVG 0.119708 MAX 0.16708 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.359 MB LDB: TIME 23917 LOAD: AVG 0.119708 MAX 0.16708 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.359 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23917 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23917 PRESSURE: 9101000 -103.036 74.4131 -29.8765 74.4136 1.52784 -227.734 -29.877 -227.733 102.223 GPRESSURE: 9101000 -92.1753 38.8235 51.9783 25.2346 32.6793 -269.253 60.8146 -212.386 171.257 PRESSAVG: 9101000 -6.25004 20.8583 37.1679 20.8583 27.2957 -23.5788 37.1679 -23.5788 -12.5775 GPRESSAVG: 9101000 -6.71657 20.63 37.2998 20.9333 27.2847 -23.8519 37.6402 -23.4351 -12.2648 TIMING: 9101000 CPU: 23915.4, 0.00264125/step Wall: 23915.4, 0.00264125/step, 0.659579 hours remaining, 207.390625 MB of memory in use. ENERGY: 9101000 591.3018 1772.5638 1716.4599 100.1939 -212308.8045 18254.9566 0.0000 0.0000 34203.8257 -155669.5027 296.6333 -189873.3284 -155579.6422 298.2126 0.2383 37.2536 561705.3148 2.8227 2.7678 PRESSURE: 9102000 197.259 -106.48 145.382 -106.481 -138.567 191.457 145.381 191.455 -75.7902 GPRESSURE: 9102000 243.296 -133.472 154.208 -121.139 -137.195 156.026 99.8343 165.041 -21.2988 PRESSAVG: 9102000 -16.9091 2.70057 7.58093 2.70059 -12.3703 7.29894 7.58091 7.29895 27.5699 GPRESSAVG: 9102000 -16.8945 2.91866 7.1324 2.6903 -12.2299 7.22302 7.97936 7.58824 27.5225 TIMING: 9102000 CPU: 23918, 0.00256911/step Wall: 23918, 0.00256911/step, 0.640851 hours remaining, 207.390625 MB of memory in use. ENERGY: 9102000 563.1807 1807.5339 1715.8426 102.1776 -212201.7492 18165.6832 0.0000 0.0000 34674.8074 -155172.5238 300.7179 -189847.3312 -155079.1597 298.7538 -5.6996 28.2674 561955.1034 -0.5698 -0.5340 PRESSURE: 9103000 -283.698 -183.282 20.5343 -183.282 -303.796 112.324 20.5334 112.323 102.5 GPRESSURE: 9103000 -199.052 -219.126 37.2271 -118.006 -247.552 59.612 -39.6043 70.9668 65.3897 PRESSAVG: 9103000 -2.80003 -10.4471 2.7999 -10.4471 -20.766 -6.24191 2.79991 -6.2419 31.912 GPRESSAVG: 9103000 -2.64809 -10.3728 3.32798 -10.4195 -20.9465 -6.23682 2.20243 -6.24017 31.9421 TIMING: 9103000 CPU: 23920.5, 0.00257463/step Wall: 23920.5, 0.00257463/step, 0.641512 hours remaining, 207.390625 MB of memory in use. ENERGY: 9103000 613.9622 1831.8037 1702.5407 102.1285 -212064.5829 18006.3975 0.0000 0.0000 34457.0146 -155350.7357 298.8291 -189807.7503 -155259.3539 299.5120 -161.6647 -127.0714 561492.4140 2.7820 2.7825 PRESSURE: 9104000 -37.6281 -89.3169 -58.3729 -89.3175 -1.31466 181.166 -58.3734 181.167 53.9505 GPRESSURE: 9104000 8.23207 -110.117 2.90598 -101.543 25.079 42.703 -128.527 134.464 86.5821 PRESSAVG: 9104000 -4.46851 -8.7182 1.20967 -8.71821 -24.5901 -0.790636 1.20971 -0.790613 15.154 GPRESSAVG: 9104000 -4.58883 -9.09863 1.34465 -8.74551 -24.6738 -0.680086 1.08791 -0.802792 15.0863 TIMING: 9104000 CPU: 23923.1, 0.00256084/step Wall: 23923.1, 0.00256084/step, 0.637366 hours remaining, 207.390625 MB of memory in use. ENERGY: 9104000 625.0887 1890.0078 1714.0066 120.9781 -212489.8522 18356.8612 0.0000 0.0000 34563.2433 -155219.6665 299.7504 -189782.9098 -155126.5943 299.2033 5.0026 39.9644 561589.6190 -4.6349 -4.7255 LDB: ============= START OF LOAD BALANCING ============== 23927 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 23927 LDB: =============== DONE WITH MIGRATION ================ 23927 LDB: ============= START OF LOAD BALANCING ============== 23927.3 LDB: Largest compute 5839 load 0.020658 is 17.3% of average load 0.119654 LDB: Average compute 0.001328 is 1.1% of average load 0.119654 LDB: TIME 23927.3 LOAD: AVG 0.119654 MAX 0.166234 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 210.945 MB LDB: TIME 23927.3 LOAD: AVG 0.119654 MAX 0.166234 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.148 MB LDB: TIME 23927.3 LOAD: AVG 0.119654 MAX 0.166234 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.148 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23927.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23927.3 PRESSURE: 9105000 -164.08 82.4072 23.873 82.4052 52.0877 -10.5026 23.8734 -10.5019 35.4534 GPRESSURE: 9105000 -145.815 -44.879 28.9124 128.64 70.0617 -34.756 104.884 46.7533 86.4251 PRESSAVG: 9105000 -6.51839 22.2488 5.62981 22.2488 3.24414 18.0257 5.62975 18.0257 14.8213 GPRESSAVG: 9105000 -6.5648 22.3001 5.15577 22.9329 3.17813 18.3484 6.31407 17.5707 14.8041 TIMING: 9105000 CPU: 23925.7, 0.00258479/step Wall: 23925.7, 0.00258479/step, 0.642609 hours remaining, 207.097656 MB of memory in use. ENERGY: 9105000 582.5262 1791.5376 1729.4158 101.6459 -212568.1369 18268.0992 0.0000 0.0000 34555.6569 -155539.2553 299.6846 -190094.9122 -155449.3491 299.1114 -25.5129 3.5572 560663.3020 3.8490 3.8058 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9105000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9105000 WRITING COORDINATES TO RESTART FILE AT STEP 9105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9106000 -13.6378 213.626 207.871 213.626 -119.624 -18.2019 207.871 -18.2015 -159.646 GPRESSURE: 9106000 -18.4524 148.225 213.864 227.523 -78.2167 -38.7567 176.011 -32.2196 -102.156 PRESSAVG: 9106000 14.4711 17.9889 8.26397 17.9889 18.5518 1.78792 8.26394 1.78795 -51.0804 GPRESSAVG: 9106000 14.2676 17.6231 8.25174 17.9021 18.5404 1.45294 8.38976 2.03563 -50.9251 TIMING: 9106000 CPU: 23928.3, 0.00259482/step Wall: 23928.3, 0.00259482/step, 0.64438 hours remaining, 207.222656 MB of memory in use. ENERGY: 9106000 600.3217 1818.9074 1716.1164 104.4770 -211998.0137 17874.8575 0.0000 0.0000 34520.5591 -155362.7744 299.3802 -189883.3335 -155262.4477 298.6367 -97.6360 -66.2751 560857.2514 -6.0192 -6.0390 PRESSURE: 9107000 35.2945 -141.206 6.30436 -141.206 36.3411 143.206 6.30473 143.207 -136.001 GPRESSURE: 9107000 48.6009 -143.531 -4.18977 -106.778 89.3526 100.235 35.5059 159.094 -95.3722 PRESSAVG: 9107000 5.8627 13.4136 24.2387 13.4136 -6.13729 7.22777 24.2387 7.22777 -1.31792 GPRESSAVG: 9107000 5.99488 13.6931 24.4666 13.3754 -6.28881 7.3418 23.8059 7.11165 -1.20405 TIMING: 9107000 CPU: 23930.9, 0.00258023/step Wall: 23930.9, 0.00258023/step, 0.640039 hours remaining, 207.222656 MB of memory in use. ENERGY: 9107000 553.8107 1792.2584 1716.8230 112.0102 -212575.2859 18324.1872 0.0000 0.0000 34322.6838 -155753.5127 297.6641 -190076.1965 -155669.2104 298.3378 -21.4550 14.1938 561585.3286 -0.5308 -0.4993 PRESSURE: 9108000 -259.377 -113.594 61.7117 -113.593 -262.853 49.1521 61.7111 49.1517 -202.471 GPRESSURE: 9108000 -205.971 -178.788 99.5233 -74.1947 -206.049 85.7199 -22.2837 44.1563 -216.374 PRESSAVG: 9108000 9.63242 23.4782 -16.0334 23.4782 28.3785 -19.0566 -16.0334 -19.0566 -45.2478 GPRESSAVG: 9108000 9.77838 23.1885 -16.2098 23.1224 28.4179 -18.7898 -15.7943 -19.0569 -45.3306 TIMING: 9108000 CPU: 23933.4, 0.00256506/step Wall: 23933.4, 0.00256506/step, 0.635566 hours remaining, 207.222656 MB of memory in use. ENERGY: 9108000 629.2946 1775.7824 1725.3883 101.2757 -211781.8683 17883.7244 0.0000 0.0000 34313.1213 -155353.2816 297.5812 -189666.4029 -155257.6637 298.8635 -241.5669 -209.4647 562234.1472 -2.4123 -2.3781 LDB: ============= START OF LOAD BALANCING ============== 23937.4 LDB: ============== END OF LOAD BALANCING =============== 23937.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23937.4 LDB: ============= START OF LOAD BALANCING ============== 23937.6 LDB: Largest compute 5838 load 0.021659 is 18.1% of average load 0.119626 LDB: Average compute 0.001333 is 1.1% of average load 0.119626 LDB: TIME 23937.6 LOAD: AVG 0.119626 MAX 0.166055 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.098 MB LDB: TIME 23937.6 LOAD: AVG 0.119626 MAX 0.166055 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.121 MB LDB: TIME 23937.6 LOAD: AVG 0.119626 MAX 0.166055 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.121 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23937.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23937.6 PRESSURE: 9109000 -98.0341 61.8032 15.2656 61.8043 -94.8101 -51.115 15.2668 -51.1152 42.9765 GPRESSURE: 9109000 -46.6145 99.4984 63.6419 71.8949 -65.2466 -88.4346 -21.5231 53.4729 58.3566 PRESSAVG: 9109000 -4.54952 -14.9182 6.28048 -14.9182 -10.3194 -33.2216 6.28046 -33.2216 1.34668 GPRESSAVG: 9109000 -4.50964 -14.7098 6.41518 -14.7581 -10.4207 -33.3038 5.64977 -33.0372 1.36504 TIMING: 9109000 CPU: 23936, 0.00258382/step Wall: 23936, 0.00258382/step, 0.639495 hours remaining, 208.328125 MB of memory in use. ENERGY: 9109000 635.7152 1778.3136 1719.8490 102.1394 -212729.8131 18420.5839 0.0000 0.0000 34457.2644 -155615.9475 298.8313 -190073.2119 -155527.3558 298.9799 -49.9559 -17.8348 561704.3690 -4.5074 -4.5218 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9110000 WRITING COORDINATES TO RESTART FILE AT STEP 9110000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9110000 -109.523 -68.3831 -38.2558 -68.3827 181.399 168.138 -38.2569 168.138 -148.955 GPRESSURE: 9110000 -57.3126 -86.0425 47.8044 -71.5704 195.459 53.0529 -15.545 228.563 -122.173 PRESSAVG: 9110000 -7.95155 24.5991 7.8647 24.5991 20.6578 4.70605 7.86469 4.70601 -2.69795 GPRESSAVG: 9110000 -7.80158 24.8348 7.32678 24.3123 20.8638 4.74228 8.39066 4.52319 -2.93142 TIMING: 9110000 CPU: 23938.6, 0.00263664/step Wall: 23938.6, 0.00263664/step, 0.651835 hours remaining, 208.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9110000 593.2629 1768.3428 1746.8226 110.5649 -212614.2352 18366.6065 0.0000 0.0000 34575.0420 -155453.5936 299.8527 -190028.6356 -155357.8932 298.8519 -25.6931 5.3246 562223.4300 3.3361 3.3769 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9110000 WRITING VELOCITIES TO RESTART FILE AT STEP 9110000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9111000 39.1656 17.9392 42.0444 17.94 241.013 28.9731 42.044 28.975 -35.7438 GPRESSURE: 9111000 10.2433 26.377 24.5959 -8.82549 310.404 67.6616 173.314 95.3445 23.372 PRESSAVG: 9111000 -8.0507 -1.21963 35.2093 -1.21961 18.2532 29.5886 35.2092 29.5886 15.1046 GPRESSAVG: 9111000 -8.28003 -1.44921 35.8997 -0.971062 18.0047 28.8114 35.0637 29.5428 15.2151 TIMING: 9111000 CPU: 23941.2, 0.00257723/step Wall: 23941.2, 0.00257723/step, 0.636433 hours remaining, 208.734375 MB of memory in use. ENERGY: 9111000 562.2745 1767.6087 1713.7990 115.4736 -212284.8019 18331.4856 0.0000 0.0000 34394.7263 -155399.4344 298.2889 -189794.1607 -155312.8596 299.2219 81.4783 114.6729 561386.4408 8.4357 8.3133 PRESSURE: 9112000 -193.357 -72.7687 51.3851 -72.7683 -43.6747 136.098 51.3851 136.098 29.2104 GPRESSURE: 9112000 -156.954 -66.6148 49.2537 -36.746 -49.291 81.5338 -20.6211 84.2894 96.2971 PRESSAVG: 9112000 -10.5087 -5.27764 12.0163 -5.27764 45.417 -5.60479 12.0163 -5.60477 -33.5182 GPRESSAVG: 9112000 -10.4674 -4.58188 11.7025 -5.94814 45.2843 -5.08561 12.022 -5.60323 -33.7774 TIMING: 9112000 CPU: 23943.8, 0.00257451/step Wall: 23943.8, 0.00257451/step, 0.635046 hours remaining, 208.734375 MB of memory in use. ENERGY: 9112000 613.1253 1775.1023 1737.8040 96.0328 -212197.6924 18160.8340 0.0000 0.0000 34479.9314 -155334.8624 299.0278 -189814.7939 -155244.6695 299.4832 -69.2737 -36.6495 560269.0349 0.4634 0.3465 LDB: ============= START OF LOAD BALANCING ============== 23947.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 23947.7 LDB: =============== DONE WITH MIGRATION ================ 23947.7 LDB: ============= START OF LOAD BALANCING ============== 23948 LDB: Largest compute 5839 load 0.021130 is 17.6% of average load 0.119732 LDB: Average compute 0.001329 is 1.1% of average load 0.119732 LDB: TIME 23948 LOAD: AVG 0.119732 MAX 0.169134 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.617 MB LDB: TIME 23948 LOAD: AVG 0.119732 MAX 0.169134 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.82 MB LDB: TIME 23948 LOAD: AVG 0.119732 MAX 0.169134 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.82 MB LDB: ============== END OF LOAD BALANCING =============== 23948 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23948 PRESSURE: 9113000 -89.6353 25.8198 0.556323 25.8195 -184.433 13.1433 0.554372 13.1439 167.2 GPRESSURE: 9113000 -41.962 -16.3245 -90.3623 54.0146 -149.282 -8.60831 61.9621 -9.5633 177.519 PRESSAVG: 9113000 -17.051 25.6849 2.20569 25.6849 39.4599 16.2277 2.2057 16.2277 7.61254 GPRESSAVG: 9113000 -17.3046 25.6154 1.98684 26.1488 39.2872 16.295 1.80513 16.5606 7.89878 TIMING: 9113000 CPU: 23946.4, 0.00257714/step Wall: 23946.4, 0.00257714/step, 0.634978 hours remaining, 208.382812 MB of memory in use. ENERGY: 9113000 582.9430 1785.6575 1679.2251 113.7577 -212500.2523 18286.2526 0.0000 0.0000 34527.8191 -155524.5973 299.4432 -190052.4164 -155431.6760 299.2177 -35.6227 -4.5751 562834.5575 10.0071 9.9605 PRESSURE: 9114000 5.32084 10.647 -151.681 10.6467 231.419 -49.433 -151.681 -49.4332 5.68661 GPRESSURE: 9114000 18.5625 82.8751 -97.5791 32.6827 271.189 -116.868 -39.6265 -130.8 47.5954 PRESSAVG: 9114000 5.84076 14.9131 36.4187 14.913 18.9316 -25.3085 36.4187 -25.3085 -21.1609 GPRESSAVG: 9114000 6.04186 14.9948 36.2267 15.3217 19.4814 -24.9626 37.1995 -25.6342 -21.4824 TIMING: 9114000 CPU: 23948.9, 0.00256443/step Wall: 23948.9, 0.00256443/step, 0.631136 hours remaining, 208.621094 MB of memory in use. ENERGY: 9114000 595.2879 1783.5099 1758.2946 110.7132 -212361.3938 18445.3325 0.0000 0.0000 34339.5276 -155328.7280 297.8102 -189668.2557 -155244.1699 299.0041 80.8087 112.4488 561951.0620 1.2038 1.3470 PRESSURE: 9115000 31.1772 -19.9008 -193.382 -19.9009 148.056 66.5366 -193.383 66.5363 -5.19516 GPRESSURE: 9115000 110.26 4.11712 -136.132 -30.6979 139.784 40.4358 -128.706 20.488 27.6417 PRESSAVG: 9115000 14.246 -6.13091 9.42995 -6.13089 -15.1711 29.4549 9.42993 29.4549 17.114 GPRESSAVG: 9115000 14.3061 -6.32381 9.64041 -5.99252 -15.47 29.2502 9.32888 29.3997 17.2583 TIMING: 9115000 CPU: 23951.5, 0.0025671/step Wall: 23951.5, 0.0025671/step, 0.631079 hours remaining, 208.621094 MB of memory in use. ENERGY: 9115000 578.5387 1781.0286 1704.1048 98.7632 -212145.7048 18175.7817 0.0000 0.0000 34404.4516 -155403.0363 298.3732 -189807.4878 -155313.6680 298.9913 58.0128 92.5621 560922.1864 5.3963 5.3648 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9115000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9115000 WRITING COORDINATES TO RESTART FILE AT STEP 9115000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9115000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9116000 -4.4372 -21.1492 -24.5306 -21.1498 -45.857 -9.55709 -24.5303 -9.55674 -0.175992 GPRESSURE: 9116000 -4.60846 18.0183 -17.0775 -35.5822 3.9821 71.4562 -4.47666 -154.374 43.2035 PRESSAVG: 9116000 13.8205 -2.9929 11.3505 -2.99295 -19.9442 23.8002 11.3505 23.8002 3.63551 GPRESSAVG: 9116000 13.7365 -2.83516 11.8322 -3.03521 -19.6062 24.1065 10.5601 24.0857 3.47061 TIMING: 9116000 CPU: 23954.1, 0.00260829/step Wall: 23954.1, 0.00260829/step, 0.640481 hours remaining, 208.621094 MB of memory in use. ENERGY: 9116000 638.4698 1792.8532 1705.7754 102.4083 -211913.5759 18209.2840 0.0000 0.0000 34355.3634 -155109.4218 297.9475 -189464.7852 -155019.7726 299.6456 -16.8234 14.1924 563121.6044 -0.8294 -0.7997 LDB: ============= START OF LOAD BALANCING ============== 23958 LDB: ============== END OF LOAD BALANCING =============== 23958 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23958 LDB: ============= START OF LOAD BALANCING ============== 23958.3 LDB: Largest compute 5838 load 0.020527 is 17.1% of average load 0.119693 LDB: Average compute 0.001326 is 1.1% of average load 0.119693 LDB: TIME 23958.3 LOAD: AVG 0.119693 MAX 0.169119 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.875 MB LDB: TIME 23958.3 LOAD: AVG 0.119693 MAX 0.169119 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.895 MB LDB: TIME 23958.3 LOAD: AVG 0.119693 MAX 0.169119 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.895 MB LDB: ============== END OF LOAD BALANCING =============== 23958.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23958.3 PRESSURE: 9117000 61.8726 -90.1599 147.825 -90.1583 90.979 -71.1321 147.824 -71.1326 -103.182 GPRESSURE: 9117000 63.3449 -136.711 81.0908 -70.0178 149.43 -49.3695 116.487 -53.5056 -72.8481 PRESSAVG: 9117000 7.38237 -6.26471 19.6248 -6.26469 3.15425 1.38726 19.6248 1.38723 2.18818 GPRESSAVG: 9117000 7.66959 -6.1978 19.3485 -6.82054 2.88947 1.59979 19.7557 1.18731 2.39733 TIMING: 9117000 CPU: 23956.7, 0.00258669/step Wall: 23956.7, 0.00258669/step, 0.634457 hours remaining, 207.269531 MB of memory in use. ENERGY: 9117000 588.4380 1787.1631 1703.0435 97.0624 -211603.2567 18007.8991 0.0000 0.0000 34478.5668 -154941.0838 299.0160 -189419.6506 -154850.4190 299.8633 16.5564 46.6421 561549.8160 4.2416 4.3188 PRESSURE: 9118000 151.18 -22.9727 -82.3665 -22.9725 -8.55402 -135.424 -82.3661 -135.425 170.744 GPRESSURE: 9118000 160.202 6.81958 -107.445 21.846 49.6929 -114.037 -60.6627 -148.323 200.881 PRESSAVG: 9118000 -13.4093 14.5518 9.07721 14.5518 15.3225 10.6607 9.07725 10.6607 -1.44448 GPRESSAVG: 9118000 -13.5921 14.1995 8.98756 14.8481 15.4467 10.4409 9.77698 10.4873 -1.44143 TIMING: 9118000 CPU: 23959.3, 0.00257294/step Wall: 23959.3, 0.00257294/step, 0.630371 hours remaining, 207.269531 MB of memory in use. ENERGY: 9118000 575.9048 1819.4727 1692.4722 91.5092 -212016.5615 18296.6496 0.0000 0.0000 34707.4890 -154833.0639 301.0013 -189540.5529 -154728.9675 300.3557 104.4567 136.9251 563466.2731 0.1562 0.1377 PRESSURE: 9119000 -280.144 -68.883 82.7568 -68.8829 -330.035 -13.6375 82.7571 -13.6384 -1.35315 GPRESSURE: 9119000 -275.219 -43.529 94.0717 -47.2919 -253.1 -67.1431 82.2288 16.1189 -1.30631 PRESSAVG: 9119000 6.12954 -22.4974 -7.07412 -22.4974 -1.07059 -10.867 -7.07413 -10.867 -3.39362 GPRESSAVG: 9119000 6.04388 -22.4303 -6.44358 -22.4904 -1.05453 -11.073 -7.66583 -10.3174 -3.33669 TIMING: 9119000 CPU: 23961.8, 0.00257389/step Wall: 23961.8, 0.00257389/step, 0.629889 hours remaining, 207.269531 MB of memory in use. ENERGY: 9119000 598.1681 1739.4694 1720.1482 114.2381 -211748.7925 17982.2847 0.0000 0.0000 34574.2641 -155020.2199 299.8459 -189594.4841 -154930.6002 301.1393 -203.8438 -176.5417 563984.3624 0.5551 0.5509 PRESSURE: 9120000 -223.654 -128.537 -106.537 -128.537 -267.058 1.7008 -106.537 1.70224 51.1038 GPRESSURE: 9120000 -138.5 -118.279 -49.3051 -155.818 -263.088 32.0536 -177.581 14.1886 54.8 PRESSAVG: 9120000 14.8917 -9.85512 7.26176 -9.85513 -61.2645 22.2753 7.26176 22.2753 29.3101 GPRESSAVG: 9120000 15.2895 -9.78428 6.55743 -9.58533 -61.4211 22.404 7.59553 22.0348 29.2337 TIMING: 9120000 CPU: 23964.4, 0.00257055/step Wall: 23964.4, 0.00257055/step, 0.628356 hours remaining, 207.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9120000 652.7949 1797.6127 1707.6904 108.5275 -211845.4885 18048.2495 0.0000 0.0000 34318.6990 -155211.9147 297.6296 -189530.6136 -155121.4384 299.9216 -146.5361 -115.5960 561387.5682 -5.6876 -5.6326 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9120000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9120000 WRITING COORDINATES TO RESTART FILE AT STEP 9120000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9120000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 23968.4 LDB: ============== END OF LOAD BALANCING =============== 23968.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23968.4 LDB: ============= START OF LOAD BALANCING ============== 23968.6 LDB: Largest compute 5839 load 0.020752 is 17.3% of average load 0.119663 LDB: Average compute 0.001328 is 1.1% of average load 0.119663 LDB: TIME 23968.6 LOAD: AVG 0.119663 MAX 0.16468 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.582 MB LDB: TIME 23968.6 LOAD: AVG 0.119663 MAX 0.16468 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.766 MB LDB: TIME 23968.6 LOAD: AVG 0.119663 MAX 0.16468 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.766 MB LDB: ============== END OF LOAD BALANCING =============== 23968.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23968.6 PRESSURE: 9121000 -241.315 -202.719 30.3989 -202.719 -51.0507 19.8693 30.3996 19.8694 -3.31086 GPRESSURE: 9121000 -131.487 -183.765 -20.8635 -168.853 -82.0932 -0.9088 68.2298 23.4497 23.7673 PRESSAVG: 9121000 14.0045 6.17167 18.877 6.17167 -15.5843 -6.44202 18.877 -6.44195 -3.05373 GPRESSAVG: 9121000 14.072 6.5546 18.985 5.60246 -15.8388 -6.41131 19.0752 -6.4751 -2.52848 TIMING: 9121000 CPU: 23967, 0.00259701/step Wall: 23967, 0.00259701/step, 0.634103 hours remaining, 207.558594 MB of memory in use. ENERGY: 9121000 578.9317 1741.9969 1698.5211 109.9017 -212539.0264 18139.3461 0.0000 0.0000 34278.3136 -155992.0153 297.2793 -190270.3289 -155892.5757 298.5248 -98.5588 -63.2708 562208.8872 -1.5445 -1.4318 PRESSURE: 9122000 29.5081 76.3183 63.8591 76.3171 -148.763 8.73838 63.8587 8.73745 6.29776 GPRESSURE: 9122000 39.2092 37.0624 69.5282 66.1752 -119.789 18.0994 86.7705 49.3039 68.852 PRESSAVG: 9122000 26.3091 -8.56226 32.3365 -8.56225 -8.35438 16.4008 32.3365 16.4008 -4.27975 GPRESSAVG: 9122000 26.3878 -8.81289 32.4311 -7.9394 -7.91328 16.5697 32.3684 16.0622 -4.71673 TIMING: 9122000 CPU: 23969.6, 0.00256595/step Wall: 23969.6, 0.00256595/step, 0.625807 hours remaining, 207.761719 MB of memory in use. ENERGY: 9122000 610.3111 1808.4708 1719.2609 101.3227 -212626.7235 18134.5774 0.0000 0.0000 34532.5632 -155720.2175 299.4843 -190252.7807 -155620.0036 297.7287 -37.6524 -3.9093 560716.1864 4.5583 4.5859 PRESSURE: 9123000 -322.746 -18.8382 -53.8672 -18.8382 64.8053 -170.699 -53.8663 -170.699 -69.5218 GPRESSURE: 9123000 -303.392 -58.7877 -115.501 -15.933 113.303 -118.613 -46.7089 -154.476 -35.5092 PRESSAVG: 9123000 -12.5105 -23.7601 1.25552 -23.7601 8.03544 5.76084 1.25552 5.7609 14.3392 GPRESSAVG: 9123000 -12.2928 -23.1936 1.18159 -24.2803 8.14993 5.41216 1.18957 5.82912 14.4063 TIMING: 9123000 CPU: 23972.1, 0.00256075/step Wall: 23972.1, 0.00256075/step, 0.623827 hours remaining, 207.761719 MB of memory in use. ENERGY: 9123000 574.3356 1803.9718 1732.2901 105.0962 -212730.0710 18347.7721 0.0000 0.0000 34738.5852 -155428.0199 301.2710 -190166.6051 -155340.3676 298.8823 -109.1541 -75.1993 562125.2997 3.2881 3.4211 PRESSURE: 9124000 170.939 168.052 -10.5951 168.053 265.563 156.025 -10.5946 156.027 -104.875 GPRESSURE: 9124000 263.716 150.213 -37.5047 95.8497 284.028 86.1824 -0.205271 114.813 -108.774 PRESSAVG: 9124000 -0.639474 8.63896 -0.733609 8.63891 -1.68225 9.49312 -0.733591 9.49311 1.60066 GPRESSAVG: 9124000 -0.660371 8.68121 -1.15654 8.93492 -1.59663 9.56704 -0.509072 9.51176 1.60102 TIMING: 9124000 CPU: 23974.7, 0.00256828/step Wall: 23974.7, 0.00256828/step, 0.624948 hours remaining, 207.761719 MB of memory in use. ENERGY: 9124000 610.9510 1800.3922 1701.5801 97.3898 -212361.9008 18398.3375 0.0000 0.0000 34448.1528 -155305.0974 298.7522 -189753.2502 -155211.8113 299.3421 110.5425 146.3236 561387.6532 -0.2404 -0.2187 LDB: ============= START OF LOAD BALANCING ============== 23978.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 23978.6 LDB: =============== DONE WITH MIGRATION ================ 23978.6 LDB: ============= START OF LOAD BALANCING ============== 23978.9 LDB: Largest compute 5839 load 0.021517 is 18.0% of average load 0.119692 LDB: Average compute 0.001333 is 1.1% of average load 0.119692 LDB: TIME 23978.9 LOAD: AVG 0.119692 MAX 0.163343 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.098 MB LDB: TIME 23978.9 LOAD: AVG 0.119692 MAX 0.163343 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.168 MB LDB: TIME 23978.9 LOAD: AVG 0.119692 MAX 0.163343 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.168 MB LDB: ============== END OF LOAD BALANCING =============== 23978.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23978.9 PRESSURE: 9125000 -57.5348 -29.8112 58.6916 -29.8104 31.7326 -216.831 58.6903 -216.83 98.7012 GPRESSURE: 9125000 -42.1588 41.6561 -1.92208 -41.8852 138.943 -149.651 36.4343 -185.138 70.0727 PRESSAVG: 9125000 23.9674 -1.59182 -31.0338 -1.59183 -37.2506 -0.639103 -31.0339 -0.639107 17.249 GPRESSAVG: 9125000 24.1517 -1.83788 -30.64 -1.30614 -37.2842 -0.712357 -31.109 -0.780985 17.1847 TIMING: 9125000 CPU: 23977.3, 0.00258122/step Wall: 23977.3, 0.00258122/step, 0.62738 hours remaining, 208.859375 MB of memory in use. ENERGY: 9125000 616.2948 1816.8138 1732.4743 115.1682 -212019.9352 18216.5928 0.0000 0.0000 34585.0129 -154937.5784 299.9392 -189522.5913 -154844.3999 299.6713 24.2997 55.6189 563191.3428 1.3219 1.3507 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9125000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9125000 WRITING COORDINATES TO RESTART FILE AT STEP 9125000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9125000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9126000 -242.724 82.7257 140.021 82.7249 -29.6232 -78.5853 140.021 -78.5845 11.9632 GPRESSURE: 9126000 -184.196 69.548 76.8937 81.78 34.5961 -21.5385 131.573 -49.2667 -16.2181 PRESSAVG: 9126000 -26.588 -7.14495 -2.03515 -7.14493 10.8685 10.033 -2.03518 10.033 30.4674 GPRESSAVG: 9126000 -26.2684 -6.71366 -2.12444 -7.57494 10.4217 10.4574 -1.76313 9.93947 30.3612 TIMING: 9126000 CPU: 23979.9, 0.00264851/step Wall: 23979.9, 0.00264851/step, 0.643 hours remaining, 208.929688 MB of memory in use. ENERGY: 9126000 648.2873 1796.5944 1722.5940 110.5126 -212366.6122 18168.1376 0.0000 0.0000 34636.3894 -155284.0969 300.3847 -189920.4863 -155188.8889 300.0109 -86.7946 -55.2728 562393.2998 4.9160 4.8382 PRESSURE: 9127000 114.533 -135.05 -8.37816 -135.05 23.6664 187.312 -8.379 187.311 17.6722 GPRESSURE: 9127000 167.901 -140.684 -14.4072 -117.665 72.7526 104.381 7.17687 184.989 11.3346 PRESSAVG: 9127000 -44.7915 -15.6811 -25.8893 -15.6811 29.0179 31.7879 -25.8893 31.7879 3.52666 GPRESSAVG: 9127000 -45.092 -16.0524 -25.584 -15.4243 29.3536 31.7977 -25.8812 31.3825 3.39442 TIMING: 9127000 CPU: 23982.5, 0.00256456/step Wall: 23982.5, 0.00256456/step, 0.621906 hours remaining, 208.929688 MB of memory in use. ENERGY: 9127000 642.5952 1796.5272 1710.8888 103.9729 -212481.8772 18454.4241 0.0000 0.0000 34529.1302 -155244.3388 299.4545 -189773.4690 -155150.4871 299.2205 51.9572 83.9960 562117.1103 -4.0823 -4.1146 PRESSURE: 9128000 -98.251 53.6045 -148.477 53.603 257.533 -119.216 -148.476 -119.217 -61.7751 GPRESSURE: 9128000 -48.5477 108.034 -110.637 123.368 275.419 -216.028 -162.619 -73.0956 -29.1412 PRESSAVG: 9128000 0.291207 -7.21776 -31.2091 -7.21777 33.7433 -13.7679 -31.2091 -13.7679 -40.5697 GPRESSAVG: 9128000 0.485703 -7.25463 -31.1879 -6.98835 33.6348 -14.4862 -31.1718 -13.0406 -40.4825 TIMING: 9128000 CPU: 23985.1, 0.00256358/step Wall: 23985.1, 0.00256358/step, 0.620955 hours remaining, 208.929688 MB of memory in use. ENERGY: 9128000 572.6288 1728.6309 1704.9001 98.5239 -212006.9545 18110.6204 0.0000 0.0000 34595.7686 -155195.8817 300.0324 -189791.6503 -155103.5026 299.1933 32.5023 65.9099 562052.6653 -2.1784 -2.1207 LDB: ============= START OF LOAD BALANCING ============== 23989 LDB: ============== END OF LOAD BALANCING =============== 23989 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23989 LDB: ============= START OF LOAD BALANCING ============== 23989.3 LDB: Largest compute 5839 load 0.021246 is 17.8% of average load 0.119687 LDB: Average compute 0.001332 is 1.1% of average load 0.119687 LDB: TIME 23989.3 LOAD: AVG 0.119687 MAX 0.163295 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.07 MB LDB: TIME 23989.3 LOAD: AVG 0.119687 MAX 0.163295 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.273 MB LDB: TIME 23989.3 LOAD: AVG 0.119687 MAX 0.163295 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.273 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23989.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23989.3 PRESSURE: 9129000 -13.375 110.431 -40.8414 110.43 -54.5347 -57.11 -40.8415 -57.1087 113.771 GPRESSURE: 9129000 -15.8442 75.5831 5.96167 130.173 -47.6996 -32.1492 -64.4868 -53.2282 209.233 PRESSAVG: 9129000 -34.1217 3.44174 -14.0011 3.44174 24.8046 30.8949 -14.0011 30.8949 17.2299 GPRESSAVG: 9129000 -34.6779 3.26726 -13.3721 3.25976 25.2831 31.0749 -14.2377 30.9006 17.3091 TIMING: 9129000 CPU: 23987.6, 0.00257825/step Wall: 23987.6, 0.00257825/step, 0.623794 hours remaining, 208.531250 MB of memory in use. ENERGY: 9129000 625.7772 1762.0999 1713.1366 104.1236 -212378.8900 18316.0094 0.0000 0.0000 34342.6040 -155515.1392 297.8369 -189857.7432 -155427.4939 299.2913 15.2871 48.5629 560989.7277 2.6376 2.6381 PRESSURE: 9130000 -260.157 -8.26664 7.10785 -8.26605 4.23675 -4.41256 7.10802 -4.41182 -124.123 GPRESSURE: 9130000 -211.177 0.0233461 -27.4199 38.2191 17.8035 93.8263 15.5957 -20.3878 -83.5918 PRESSAVG: 9130000 -5.34924 -8.47949 14.3925 -8.47951 4.9892 5.38963 14.3925 5.38962 7.07356 GPRESSAVG: 9130000 -5.15274 -8.11547 13.8921 -8.52127 4.9513 5.88963 14.447 5.3964 6.79467 TIMING: 9130000 CPU: 23990.2, 0.00256998/step Wall: 23990.2, 0.00256998/step, 0.621079 hours remaining, 208.601562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9130000 602.4973 1817.4586 1690.6775 97.2544 -212280.2997 18174.7280 0.0000 0.0000 34394.5409 -155503.1430 298.2873 -189897.6839 -155415.5244 299.0487 -126.6809 -92.3216 562163.2212 2.2378 2.1977 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9130000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9130000 WRITING COORDINATES TO RESTART FILE AT STEP 9130000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9130000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9131000 68.3081 -148.278 32.6892 -148.278 34.5691 50.6425 32.6888 50.6416 78.3621 GPRESSURE: 9131000 111.095 -185.727 17.4999 -68.0747 47.0327 8.85656 41.5301 123.972 121.821 PRESSAVG: 9131000 -21.1872 -21.5267 16.8525 -21.5266 37.6553 -52.5447 16.8525 -52.5447 -10.8964 GPRESSAVG: 9131000 -21.1139 -21.84 17.197 -21.5956 37.5121 -53.0653 16.9887 -52.8469 -10.7664 TIMING: 9131000 CPU: 23992.8, 0.00258844/step Wall: 23992.8, 0.00258844/step, 0.62482 hours remaining, 208.824219 MB of memory in use. ENERGY: 9131000 568.6958 1779.9598 1709.2070 109.2308 -212613.4202 18356.6997 0.0000 0.0000 34165.9096 -155923.7176 296.3045 -190089.6272 -155827.6462 298.8182 60.4131 93.3162 561640.2220 1.8572 1.8773 PRESSURE: 9132000 -8.09931 -106.238 15.0402 -106.237 93.619 -6.32594 15.0395 -6.32356 112.808 GPRESSURE: 9132000 3.34285 -149.598 17.0081 -142.85 110.345 -4.37542 52.8475 -74.9594 173.254 PRESSAVG: 9132000 28.3682 -28.3437 -3.89098 -28.3437 -40.7983 -27.448 -3.89099 -27.448 15.2419 GPRESSAVG: 9132000 28.3847 -27.8501 -3.57929 -28.3429 -40.6299 -27.2904 -4.21444 -27.1808 15.2146 TIMING: 9132000 CPU: 23995.4, 0.0025705/step Wall: 23995.4, 0.0025705/step, 0.619777 hours remaining, 208.824219 MB of memory in use. ENERGY: 9132000 612.8444 1741.3675 1740.7788 98.3148 -212743.0343 18437.9723 0.0000 0.0000 34283.4001 -155828.3563 297.3234 -190111.7564 -155727.6953 298.1025 66.1091 95.6473 560513.5257 0.9373 0.9898 LDB: ============= START OF LOAD BALANCING ============== 23999.3 LDB: ============== END OF LOAD BALANCING =============== 23999.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23999.3 LDB: ============= START OF LOAD BALANCING ============== 23999.6 LDB: Largest compute 5839 load 0.021220 is 17.7% of average load 0.119761 LDB: Average compute 0.001329 is 1.1% of average load 0.119761 LDB: TIME 23999.6 LOAD: AVG 0.119761 MAX 0.162799 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.742 MB LDB: TIME 23999.6 LOAD: AVG 0.119761 MAX 0.162799 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.742 MB LDB: TIME 23999.6 LOAD: AVG 0.119761 MAX 0.162799 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.742 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 23999.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23999.6 PRESSURE: 9133000 124.461 14.7265 110.118 14.7253 -125.238 -57.3313 110.119 -57.3327 -139.066 GPRESSURE: 9133000 133.179 58.7801 104.619 -10.7082 -84.0781 2.43189 187.424 8.84355 -84.6472 PRESSAVG: 9133000 -12.1076 -13.4264 5.79417 -13.4264 0.902527 -5.71198 5.79418 -5.71199 26.884 GPRESSAVG: 9133000 -12.0129 -13.6215 5.40614 -13.501 0.983325 -5.49198 6.17202 -5.94722 26.8591 TIMING: 9133000 CPU: 23998, 0.00257885/step Wall: 23998, 0.00257885/step, 0.621073 hours remaining, 209.667969 MB of memory in use. ENERGY: 9133000 597.9359 1804.2564 1732.1189 103.0787 -212158.1778 18125.5031 0.0000 0.0000 34364.0430 -155431.2418 298.0228 -189795.2848 -155332.1891 299.2986 -46.6144 -11.8487 562325.0197 5.2263 5.2765 PRESSURE: 9134000 -126.59 42.4082 -168.342 42.4077 293.732 31.7814 -168.342 31.7832 -42.5334 GPRESSURE: 9134000 -82.4953 76.5911 -139.982 43.3733 295.892 -99.3271 -151.541 144.19 -2.76307 PRESSAVG: 9134000 13.1839 0.76124 11.5069 0.761268 3.13326 -3.90283 11.5069 -3.90286 -18.2785 GPRESSAVG: 9134000 13.3053 0.72887 11.1349 0.814818 2.99654 -4.04941 11.8768 -3.76691 -18.1573 TIMING: 9134000 CPU: 24000.5, 0.00256509/step Wall: 24000.5, 0.00256509/step, 0.617048 hours remaining, 209.796875 MB of memory in use. ENERGY: 9134000 567.2431 1820.0544 1708.9999 106.5124 -212395.1071 18415.5390 0.0000 0.0000 34286.9639 -155489.7944 297.3543 -189776.7583 -155403.2248 298.7331 41.5361 70.2114 562302.9625 -0.6538 -0.6185 PRESSURE: 9135000 132.188 91.8384 -182.036 91.8379 -19.8749 32.1754 -182.037 32.1758 -61.4005 GPRESSURE: 9135000 141.711 76.9365 -116.983 107.797 28.3015 25.9969 -218.07 96.1523 -16.8117 PRESSAVG: 9135000 -40.8365 -10.9185 -19.5879 -10.9185 28.1784 -6.7283 -19.5878 -6.72828 33.9147 GPRESSAVG: 9135000 -40.8359 -10.6818 -19.1417 -10.8559 28.3292 -6.77872 -20.0968 -6.92991 33.6493 TIMING: 9135000 CPU: 24003.1, 0.00256275/step Wall: 24003.1, 0.00256275/step, 0.615773 hours remaining, 209.796875 MB of memory in use. ENERGY: 9135000 573.8823 1778.0601 1729.1681 114.9745 -212305.0758 18307.0824 0.0000 0.0000 34469.3736 -155332.5349 298.9363 -189801.9085 -155239.9694 298.9236 16.9710 51.0668 562850.2048 7.0855 7.0475 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9135000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9135000 WRITING COORDINATES TO RESTART FILE AT STEP 9135000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9135000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9136000 -39.6985 89.5269 29.3303 89.5274 216.787 -85.2288 29.3291 -85.2289 68.7445 GPRESSURE: 9136000 -50.725 99.8106 94.8582 64.7042 237.133 -87.74 -15.5125 -76.922 164.637 PRESSAVG: 9136000 6.82856 15.8957 14.8258 15.8956 -6.52249 27.7813 14.8258 27.7813 -10.7025 GPRESSAVG: 9136000 6.68653 16.1298 14.3978 15.4724 -6.48734 27.5868 14.9718 27.6997 -10.5153 TIMING: 9136000 CPU: 24005.7, 0.00258055/step Wall: 24005.7, 0.00258055/step, 0.619333 hours remaining, 209.796875 MB of memory in use. ENERGY: 9136000 610.9665 1781.5476 1719.8868 117.3039 -212921.9231 18631.3285 0.0000 0.0000 34490.9535 -155569.9363 299.1234 -190060.8898 -155471.9979 298.5837 81.9445 117.0150 560604.8577 -3.4655 -3.4387 LDB: ============= START OF LOAD BALANCING ============== 24009.6 LDB: ============== END OF LOAD BALANCING =============== 24009.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24009.6 LDB: ============= START OF LOAD BALANCING ============== 24009.8 LDB: Largest compute 5796 load 0.021777 is 18.2% of average load 0.119640 LDB: Average compute 0.001336 is 1.1% of average load 0.119640 LDB: TIME 24009.9 LOAD: AVG 0.11964 MAX 0.163344 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.25 MB LDB: TIME 24009.9 LOAD: AVG 0.11964 MAX 0.163344 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.25 MB LDB: TIME 24009.9 LOAD: AVG 0.11964 MAX 0.163344 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.25 MB LDB: ============== END OF LOAD BALANCING =============== 24009.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24009.9 PRESSURE: 9137000 -191.283 194.302 -92.7827 194.303 -82.5003 -36.7968 -92.7829 -36.7963 11.03 GPRESSURE: 9137000 -210.582 146.606 -144.31 213.801 -1.05718 35.3283 -26.2326 -97.1453 53.124 PRESSAVG: 9137000 -1.09457 8.87377 0.264206 8.87376 7.6361 28.8052 0.264225 28.8052 -3.91372 GPRESSAVG: 9137000 -0.893209 9.14332 0.659729 9.14701 7.40451 29.1958 0.380986 28.6235 -3.88692 TIMING: 9137000 CPU: 24008.2, 0.0025796/step Wall: 24008.2, 0.0025796/step, 0.618388 hours remaining, 207.304688 MB of memory in use. ENERGY: 9137000 621.7446 1785.9804 1706.0235 106.1711 -212348.8745 18152.0952 0.0000 0.0000 34413.0825 -155563.7772 298.4481 -189976.8597 -155464.6724 298.7572 -87.5846 -52.8383 561752.0486 0.8759 0.8748 PRESSURE: 9138000 -213.098 -230.432 -81.6694 -230.432 -139.78 19.2465 -81.6706 19.2459 22.8097 GPRESSURE: 9138000 -141.203 -226.899 -68.2288 -273.61 -125.312 29.4697 -60.6007 44.4094 36.1644 PRESSAVG: 9138000 13.9342 12.7532 -21.7737 12.7532 -6.13778 22.3821 -21.7737 22.3821 -7.25057 GPRESSAVG: 9138000 14.0342 12.3484 -22.2695 12.8202 -6.16442 22.3385 -21.9095 22.429 -7.38718 TIMING: 9138000 CPU: 24010.8, 0.00256694/step Wall: 24010.8, 0.00256694/step, 0.61464 hours remaining, 207.304688 MB of memory in use. ENERGY: 9138000 575.1376 1814.3940 1711.8261 95.0728 -212744.0457 18337.8932 0.0000 0.0000 34428.9601 -155780.7619 298.5858 -190209.7220 -155681.4820 298.5411 -110.0228 -76.7835 561227.4121 0.1820 0.1609 PRESSURE: 9139000 -17.9793 -126.642 80.3251 -126.642 -43.572 -96.3816 80.3259 -96.3798 118.032 GPRESSURE: 9139000 54.612 -68.4139 81.092 -208.328 -13.2829 -163.397 22.513 -21.0562 122.94 PRESSAVG: 9139000 -11.396 5.79662 -12.1502 5.79664 -20.3316 -6.86727 -12.1503 -6.86732 27.3438 GPRESSAVG: 9139000 -11.6032 6.15192 -11.8289 5.22006 -20.0836 -6.48982 -12.2875 -6.95233 27.1775 TIMING: 9139000 CPU: 24013.4, 0.00256278/step Wall: 24013.4, 0.00256278/step, 0.612931 hours remaining, 207.304688 MB of memory in use. ENERGY: 9139000 592.5290 1832.3584 1709.3080 106.6119 -212498.3056 18416.2222 0.0000 0.0000 34376.3922 -155464.8839 298.1299 -189841.2761 -155372.3285 298.2340 18.8268 54.7563 562108.6280 -1.4612 -1.5031 PRESSURE: 9140000 -64.7325 -114.209 16.6706 -114.209 243.401 102.229 16.6708 102.229 122.901 GPRESSURE: 9140000 -41.6317 -14.7518 20.8559 -177.604 310.967 64.3249 23.0885 209.571 133.805 PRESSAVG: 9140000 -12.5824 -24.3404 20.233 -24.3404 9.32033 -23.6995 20.2329 -23.6995 5.85471 GPRESSAVG: 9140000 -12.6027 -24.5497 20.3717 -23.8834 9.22078 -23.963 20.255 -23.5492 6.04715 TIMING: 9140000 CPU: 24015.9, 0.00256173/step Wall: 24015.9, 0.00256173/step, 0.611968 hours remaining, 207.304688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9140000 603.2861 1770.0275 1730.7410 107.9238 -212443.8024 18510.3098 0.0000 0.0000 34324.7449 -155396.7694 297.6820 -189721.5143 -155298.3262 299.3953 100.5233 134.3802 563590.5582 0.8642 0.8884 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9140000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9140000 WRITING COORDINATES TO RESTART FILE AT STEP 9140000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9140000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 24019.9 LDB: ============== END OF LOAD BALANCING =============== 24019.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24019.9 LDB: ============= START OF LOAD BALANCING ============== 24020.2 LDB: Largest compute 5839 load 0.021380 is 17.9% of average load 0.119761 LDB: Average compute 0.001331 is 1.1% of average load 0.119761 LDB: TIME 24020.2 LOAD: AVG 0.119761 MAX 0.161634 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.027 MB LDB: TIME 24020.2 LOAD: AVG 0.119761 MAX 0.161634 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.23 MB LDB: TIME 24020.2 LOAD: AVG 0.119761 MAX 0.161634 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.23 MB LDB: ============== END OF LOAD BALANCING =============== 24020.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24020.2 PRESSURE: 9141000 -174.518 -127.223 23.3114 -127.223 -181.367 8.12109 23.3093 8.1201 -59.6087 GPRESSURE: 9141000 -164.967 -147.952 87.2269 -34.991 -157.463 14.0061 -26.4595 27.0075 5.90467 PRESSAVG: 9141000 -19.747 -15.8903 13.304 -15.8902 12.5121 -21.4829 13.304 -21.4829 -10.065 GPRESSAVG: 9141000 -19.8302 -16.0919 13.1947 -16.1587 12.3787 -21.4294 13.1646 -21.2827 -10.0886 TIMING: 9141000 CPU: 24018.6, 0.00264334/step Wall: 24018.6, 0.00264334/step, 0.63073 hours remaining, 208.074219 MB of memory in use. ENERGY: 9141000 595.3296 1772.6947 1703.7349 95.8585 -211822.5793 18035.9100 0.0000 0.0000 34399.1750 -155219.8765 298.3275 -189619.0515 -155123.2534 299.1541 -138.4977 -105.5086 562462.8827 -5.7667 -5.8467 PRESSURE: 9142000 8.58223 20.0309 207.123 20.0308 -133.945 -90.3168 207.122 -90.3161 37.3928 GPRESSURE: 9142000 6.85471 -19.9718 182.859 -24.2089 -38.8043 -65.385 160.163 -66.5439 35.3568 PRESSAVG: 9142000 30.1366 2.87812 -8.13185 2.87813 -12.0307 11.7847 -8.13186 11.7847 -20.4346 GPRESSAVG: 9142000 30.1668 2.58323 -7.77117 3.13576 -11.9516 11.5938 -7.60742 12.1472 -20.4647 TIMING: 9142000 CPU: 24021.1, 0.00255632/step Wall: 24021.1, 0.00255632/step, 0.609255 hours remaining, 208.078125 MB of memory in use. ENERGY: 9142000 594.1796 1733.3398 1709.8873 103.1546 -211506.6892 18026.9362 0.0000 0.0000 34543.4217 -154795.7699 299.5785 -189339.1917 -154699.0431 300.3568 -29.3233 1.1357 563393.9124 -0.7762 -0.7498 PRESSURE: 9143000 -168.941 68.3829 -142.475 68.3834 133.803 39.8705 -142.475 39.8705 251.508 GPRESSURE: 9143000 -112.376 71.2607 -137.183 76.727 215.893 58.8172 -281.34 -23.08 216.469 PRESSAVG: 9143000 41.1983 -4.91782 -2.62541 -4.91784 -25.5071 -8.09432 -2.62546 -8.09433 -28.8118 GPRESSAVG: 9143000 41.1834 -4.74344 -3.21925 -4.6634 -25.235 -8.35923 -2.56258 -8.28334 -28.933 TIMING: 9143000 CPU: 24023.7, 0.00256115/step Wall: 24023.7, 0.00256115/step, 0.609697 hours remaining, 208.097656 MB of memory in use. ENERGY: 9143000 628.6243 1769.3976 1723.9484 104.0292 -212190.7179 18426.2993 0.0000 0.0000 34312.2910 -155226.1281 297.5740 -189538.4191 -155138.4714 299.8549 72.1235 106.6619 561482.9899 -4.3736 -4.3282 PRESSURE: 9144000 -192.032 96.5912 60.4084 96.591 18.1067 19.9814 60.4088 19.983 -256.309 GPRESSURE: 9144000 -105.81 52.1134 130.951 152.811 9.59549 102.631 -65.9211 -12.8811 -229.103 PRESSAVG: 9144000 17.5224 -1.22155 32.8663 -1.22158 28.0642 10.6498 32.8662 10.6498 -25.6005 GPRESSAVG: 9144000 17.544 -1.56563 33.0127 -1.61336 28.1063 10.8725 32.9348 10.5829 -25.5841 TIMING: 9144000 CPU: 24026.3, 0.00256769/step Wall: 24026.3, 0.00256769/step, 0.610539 hours remaining, 208.097656 MB of memory in use. ENERGY: 9144000 591.4475 1872.9668 1694.0755 99.2679 -211919.2462 17923.6677 0.0000 0.0000 34461.8575 -155275.9632 298.8711 -189737.8208 -155176.0851 299.5230 -143.4113 -108.4390 563216.6556 6.6620 6.6887 LDB: ============= START OF LOAD BALANCING ============== 24030.2 LDB: ============== END OF LOAD BALANCING =============== 24030.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24030.2 LDB: ============= START OF LOAD BALANCING ============== 24030.4 LDB: Largest compute 5838 load 0.020666 is 17.2% of average load 0.119804 LDB: Average compute 0.001325 is 1.1% of average load 0.119804 LDB: TIME 24030.4 LOAD: AVG 0.119804 MAX 0.165615 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.328 MB LDB: TIME 24030.5 LOAD: AVG 0.119804 MAX 0.165615 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.328 MB LDB: TIME 24030.5 LOAD: AVG 0.119804 MAX 0.165615 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.328 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24030.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24030.5 PRESSURE: 9145000 -27.3431 -145.954 -85.9713 -145.953 -111.672 86.736 -85.9706 86.7375 -12.5855 GPRESSURE: 9145000 81.0811 -211.459 -92.9144 -97.2469 -157.613 55.2756 -23.8834 158.64 33.0465 PRESSAVG: 9145000 7.78059 -8.31064 12.0516 -8.31065 -20.5552 17.533 12.0515 17.5331 0.266195 GPRESSAVG: 9145000 7.77723 -8.21737 11.9249 -7.82154 -20.8251 18.0021 12.1754 17.5922 0.413026 TIMING: 9145000 CPU: 24028.8, 0.00258391/step Wall: 24028.8, 0.00258391/step, 0.61368 hours remaining, 207.648438 MB of memory in use. ENERGY: 9145000 592.3843 1848.7684 1694.4046 108.2335 -211946.6498 18120.0925 0.0000 0.0000 34453.4677 -155129.2988 298.7983 -189582.7665 -155042.4219 299.7798 -50.5335 -14.4951 562512.9696 -4.1695 -4.2116 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9145000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9145000 WRITING COORDINATES TO RESTART FILE AT STEP 9145000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9145000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9146000 -0.314014 -76.4086 46.3904 -76.409 -135.997 -66.5253 46.3911 -66.5255 -398.65 GPRESSURE: 9146000 27.7512 -69.0581 -2.742 10.5587 -113.494 -16.0362 88.4705 -150.634 -333.573 PRESSAVG: 9146000 27.6893 -21.918 29.5704 -21.918 10.2873 21.8722 29.5705 21.8721 -31.848 GPRESSAVG: 9146000 27.7321 -21.5022 29.6432 -22.0867 10.3404 21.8339 29.3716 21.9579 -31.9848 TIMING: 9146000 CPU: 24031.4, 0.00259917/step Wall: 24031.4, 0.00259917/step, 0.616582 hours remaining, 207.851562 MB of memory in use. ENERGY: 9146000 581.2931 1810.8924 1719.4855 106.7291 -212027.4406 18002.2865 0.0000 0.0000 34601.7059 -155205.0481 300.0839 -189806.7540 -155114.2169 299.6299 -178.3204 -139.7722 562010.4398 2.0429 2.0292 PRESSURE: 9147000 -102.876 68.5309 -22.9383 68.5302 115.392 20.0501 -22.94 20.0488 -194.861 GPRESSURE: 9147000 -78.114 172.152 -78.4051 42.2505 171.877 -56.2985 17.5153 5.24544 -159.276 PRESSAVG: 9147000 4.63705 2.98239 9.59541 2.98236 17.9157 -9.03482 9.5954 -9.03482 -9.15956 GPRESSAVG: 9147000 4.64351 3.09402 9.64703 2.97716 18.1012 -9.41591 9.57643 -8.89715 -9.29218 TIMING: 9147000 CPU: 24034, 0.00255966/step Wall: 24034, 0.00255966/step, 0.606496 hours remaining, 207.851562 MB of memory in use. ENERGY: 9147000 594.8511 1707.8101 1695.7332 103.8743 -211922.4947 18147.0184 0.0000 0.0000 34608.7674 -155064.4402 300.1452 -189673.2075 -154970.1524 300.3672 -60.7818 -21.8377 563079.7878 4.4644 4.4842 PRESSURE: 9148000 -115.042 73.207 -95.8004 73.207 132.721 3.14602 -95.7998 3.14427 -63.999 GPRESSURE: 9148000 -89.1982 -25.6817 -141.726 133.827 131.579 -37.2767 -56.0043 25.9882 -6.91213 PRESSAVG: 9148000 0.0783398 8.52991 17.8869 8.52991 26.2676 0.44496 17.8869 0.444944 -24.803 GPRESSAVG: 9148000 0.344307 8.20957 18.2259 8.74637 25.9304 0.195735 17.7755 0.649001 -24.7512 TIMING: 9148000 CPU: 24036.6, 0.00256742/step Wall: 24036.6, 0.00256742/step, 0.607623 hours remaining, 207.851562 MB of memory in use. ENERGY: 9148000 649.4348 1805.6755 1690.5882 95.0345 -212054.9824 18404.5390 0.0000 0.0000 34360.5280 -155049.1823 297.9923 -189409.7103 -154949.9233 299.7819 -15.4401 11.8230 562243.2276 0.5143 0.5078 LDB: ============= START OF LOAD BALANCING ============== 24040.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 24040.5 LDB: =============== DONE WITH MIGRATION ================ 24040.5 LDB: ============= START OF LOAD BALANCING ============== 24040.8 LDB: Largest compute 5795 load 0.019920 is 16.6% of average load 0.119710 LDB: Average compute 0.001328 is 1.1% of average load 0.119710 LDB: TIME 24040.8 LOAD: AVG 0.11971 MAX 0.166091 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.98 MB LDB: TIME 24040.8 LOAD: AVG 0.11971 MAX 0.166091 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.98 MB LDB: TIME 24040.8 LOAD: AVG 0.11971 MAX 0.166091 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.98 MB LDB: ============== END OF LOAD BALANCING =============== 24040.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24040.8 PRESSURE: 9149000 94.7218 107.381 -40.9759 107.382 49.3296 -60.8388 -40.9752 -60.8375 -110.967 GPRESSURE: 9149000 169.31 144.517 -5.30878 115.786 65.071 -55.6369 21.8209 -104.151 -93.8861 PRESSAVG: 9149000 12.6398 20.0491 23.0256 20.0492 -11.5148 -6.05923 23.0256 -6.05921 12.1556 GPRESSAVG: 9149000 12.5019 20.1044 22.5835 19.7991 -11.2289 -5.91314 23.3643 -6.13435 12.1827 TIMING: 9149000 CPU: 24039.2, 0.00258545/step Wall: 24039.2, 0.00258545/step, 0.611171 hours remaining, 207.046875 MB of memory in use. ENERGY: 9149000 598.1276 1780.8752 1710.7866 102.9382 -211947.1456 18162.2863 0.0000 0.0000 34540.7907 -155051.3409 299.5556 -189592.1316 -154956.5884 300.6257 11.0280 46.8318 561696.6425 4.4269 4.4852 PRESSURE: 9150000 2.68612 -37.1779 130.557 -37.1775 174.276 224.727 130.556 224.727 345.357 GPRESSURE: 9150000 47.5098 -47.8993 118.743 31.1051 217.268 199.959 157.479 280.595 345.764 PRESSAVG: 9150000 45.9241 6.27559 -6.91247 6.27556 2.14294 -0.523049 -6.91246 -0.523031 -31.3772 GPRESSAVG: 9150000 45.776 6.6394 -6.98486 6.02241 2.10301 -0.661493 -6.78873 -0.828758 -31.2432 TIMING: 9150000 CPU: 24041.7, 0.0025778/step Wall: 24041.7, 0.0025778/step, 0.608647 hours remaining, 207.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9150000 600.1184 1772.4711 1713.0653 112.7801 -212163.5577 18286.4681 0.0000 0.0000 34704.9985 -154973.6562 300.9797 -189678.6547 -154885.5607 300.2995 174.1064 203.5139 562130.1936 5.5633 5.5453 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9150000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9150000 WRITING COORDINATES TO RESTART FILE AT STEP 9150000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9150000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9151000 91.3426 -3.69315 -97.6487 -3.69286 172.163 53.1221 -97.6482 53.1215 -49.2312 GPRESSURE: 9151000 156.311 17.9779 -162.734 -109.163 201.538 44.999 -131.961 37.5498 -27.7781 PRESSAVG: 9151000 -33.0502 4.02908 -49.3644 4.02908 11.9712 0.289172 -49.3644 0.289197 7.88406 GPRESSAVG: 9151000 -33.1115 4.14644 -49.2676 3.99718 11.9979 0.667584 -49.3571 0.383803 8.01239 TIMING: 9151000 CPU: 24044.3, 0.00259014/step Wall: 24044.3, 0.00259014/step, 0.610842 hours remaining, 207.066406 MB of memory in use. ENERGY: 9151000 634.1260 1815.6832 1691.3284 103.4250 -212320.0019 18291.1184 0.0000 0.0000 34386.5018 -155397.8192 298.2176 -189784.3210 -155300.1524 299.5986 71.4248 110.0238 561983.8395 -4.3983 -4.3671 PRESSURE: 9152000 -19.5063 -18.6486 56.9499 -18.6488 -85.8048 -5.51225 56.9485 -5.51229 -290.529 GPRESSURE: 9152000 0.21099 -16.5604 12.249 -12.6041 -76.7062 -93.654 57.4255 46.7193 -213.855 PRESSAVG: 9152000 -11.5989 -5.3275 -7.72029 -5.32749 -11.9638 25.0171 -7.72027 25.0171 34.6038 GPRESSAVG: 9152000 -11.4451 -5.35167 -7.64632 -5.19477 -12.0061 24.7253 -8.05805 25.4439 34.7159 TIMING: 9152000 CPU: 24046.9, 0.00257177/step Wall: 24046.9, 0.00257177/step, 0.605796 hours remaining, 207.066406 MB of memory in use. ENERGY: 9152000 599.5398 1745.9778 1690.5933 101.1578 -212145.3722 18189.1383 0.0000 0.0000 34516.1324 -155302.8328 299.3418 -189818.9652 -155208.1185 299.5838 -131.9467 -96.7836 562878.5706 3.6803 3.7549 LDB: ============= START OF LOAD BALANCING ============== 24050.8 LDB: ============== END OF LOAD BALANCING =============== 24050.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24050.8 LDB: ============= START OF LOAD BALANCING ============== 24051.1 LDB: Largest compute 5839 load 0.020486 is 17.1% of average load 0.119798 LDB: Average compute 0.001328 is 1.1% of average load 0.119798 LDB: TIME 24051.1 LOAD: AVG 0.119798 MAX 0.168577 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.543 MB LDB: TIME 24051.1 LOAD: AVG 0.119798 MAX 0.168577 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.621 MB LDB: TIME 24051.1 LOAD: AVG 0.119798 MAX 0.168577 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.621 MB LDB: ============== END OF LOAD BALANCING =============== 24051.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24051.1 PRESSURE: 9153000 63.1566 37.1044 152.312 37.1054 -181.358 67.5253 152.312 67.5244 200.307 GPRESSURE: 9153000 113.93 -81.8129 131.628 130.894 -137.48 97.2181 91.8154 131.375 193.257 PRESSAVG: 9153000 -4.81279 -18.5413 13.7598 -18.5413 8.45376 31.9477 13.7598 31.9477 -13.8023 GPRESSAVG: 9153000 -4.95543 -19.1244 13.7439 -18.061 8.8126 32.1461 14.3861 31.9993 -13.9153 TIMING: 9153000 CPU: 24049.5, 0.00257996/step Wall: 24049.5, 0.00257996/step, 0.607007 hours remaining, 207.816406 MB of memory in use. ENERGY: 9153000 589.7033 1828.4329 1720.4212 96.8820 -212648.6274 18416.5820 0.0000 0.0000 34611.6646 -155384.9413 300.1703 -189996.6059 -155297.3531 299.2932 27.3683 56.5689 561355.2086 -3.3871 -3.3527 PRESSURE: 9154000 -253.186 117.246 79.6396 117.246 -38.9912 1.54077 79.6398 1.54136 -284.202 GPRESSURE: 9154000 -232.591 48.1898 53.399 80.4828 -13.9548 -11.2805 69.0782 -0.406683 -220.134 PRESSAVG: 9154000 -31.839 11.3249 8.27729 11.3249 20.8784 -15.4772 8.27729 -15.4772 13.8481 GPRESSAVG: 9154000 -32.1037 11.6643 8.72467 10.9714 21.0103 -15.8583 7.87744 -15.3809 13.8949 TIMING: 9154000 CPU: 24052, 0.00257198/step Wall: 24052, 0.00257198/step, 0.604415 hours remaining, 207.851562 MB of memory in use. ENERGY: 9154000 633.1285 1795.7101 1736.4657 89.9005 -211992.8328 18076.0842 0.0000 0.0000 34534.8269 -155126.7170 299.5039 -189661.5439 -155029.3400 298.6149 -192.1265 -155.5599 562326.4215 0.9625 0.9338 PRESSURE: 9155000 -148.483 -0.417483 21.8879 -0.418469 -220.546 -46.2723 21.8888 -46.2733 -226.315 GPRESSURE: 9155000 -72.4396 -34.7878 33.3585 36.6633 -224.847 -10.0033 10.1129 -22.3325 -206.485 PRESSAVG: 9155000 -66.5266 -9.18497 7.53952 -9.18497 2.59906 -28.6294 7.53951 -28.6294 52.9464 GPRESSAVG: 9155000 -66.2847 -9.23295 7.80025 -9.08488 2.39056 -28.7332 7.57931 -28.9285 52.7701 TIMING: 9155000 CPU: 24054.6, 0.00257341/step Wall: 24054.6, 0.00257341/step, 0.604036 hours remaining, 207.851562 MB of memory in use. ENERGY: 9155000 598.2080 1841.6328 1743.1634 104.1721 -211866.6294 17844.7394 0.0000 0.0000 34615.1416 -155119.5722 300.2005 -189734.7138 -155023.0663 300.0268 -198.4482 -167.9237 562367.3205 -3.6604 -3.7080 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9155000 WRITING VELOCITIES TO RESTART FILE AT STEP 9155000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9155000 WRITING COORDINATES TO RESTART FILE AT STEP 9155000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9156000 -227.133 95.9058 5.15774 95.9053 -156.937 -4.38627 5.15851 -4.38534 -135.004 GPRESSURE: 9156000 -181.376 238.539 -29.1585 65.3562 -154.944 -46.1023 -28.2976 38.5196 -90.5058 PRESSAVG: 9156000 32.2417 -21.3099 43.3404 -21.3099 22.8826 -11.1468 43.3404 -11.1468 -25.8836 GPRESSAVG: 9156000 32.181 -21.1315 42.9749 -21.1857 23.0037 -10.2716 43.2336 -11.4174 -25.8682 TIMING: 9156000 CPU: 24057.3, 0.00265428/step Wall: 24057.3, 0.00265428/step, 0.622282 hours remaining, 207.976562 MB of memory in use. ENERGY: 9156000 611.3065 1764.1588 1737.3770 90.4328 -211661.7912 17878.2567 0.0000 0.0000 34409.6393 -155170.6200 298.4182 -189580.2593 -155072.9836 299.6322 -173.0243 -142.2751 560731.3982 9.7469 9.7722 LDB: ============= START OF LOAD BALANCING ============== 24061.2 LDB: ============== END OF LOAD BALANCING =============== 24061.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24061.2 LDB: ============= START OF LOAD BALANCING ============== 24061.5 LDB: Largest compute 5796 load 0.021976 is 18.3% of average load 0.119770 LDB: Average compute 0.001333 is 1.1% of average load 0.119770 LDB: TIME 24061.5 LOAD: AVG 0.11977 MAX 0.165049 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.797 MB LDB: TIME 24061.5 LOAD: AVG 0.11977 MAX 0.165049 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209 MB LDB: TIME 24061.5 LOAD: AVG 0.11977 MAX 0.165049 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209 MB LDB: ============== END OF LOAD BALANCING =============== 24061.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24061.5 PRESSURE: 9157000 103.558 10.0978 52.5226 10.097 -182.937 150.224 52.5229 150.223 -265.098 GPRESSURE: 9157000 136.647 51.713 75.888 -35.5766 -188.639 88.566 12.2018 223.755 -207.591 PRESSAVG: 9157000 -9.8338 -1.03523 -8.57539 -1.03521 -2.10511 -12.9351 -8.57537 -12.935 -0.17781 GPRESSAVG: 9157000 -9.76631 -0.878932 -7.98366 -1.06632 -2.23973 -13.0436 -8.405 -12.5347 0.0999842 TIMING: 9157000 CPU: 24059.9, 0.00258872/step Wall: 24059.9, 0.00258872/step, 0.606191 hours remaining, 208.328125 MB of memory in use. ENERGY: 9157000 610.8906 1759.9173 1737.4821 105.5846 -211871.4512 17990.1736 0.0000 0.0000 34744.7257 -154922.6774 301.3243 -189667.4031 -154826.5643 300.1482 -114.8256 -86.5277 562151.8475 -4.0389 -3.9687 PRESSURE: 9158000 79.6345 -75.072 38.9435 -75.0716 -269.936 5.83606 38.9433 5.83607 -112.716 GPRESSURE: 9158000 46.7342 -7.42011 18.0291 -114.096 -187.907 -22.6698 83.6928 4.09137 -79.9755 PRESSAVG: 9158000 -6.03879 9.55256 -11.077 9.55262 10.0114 -0.595886 -11.077 -0.595873 -9.0693 GPRESSAVG: 9158000 -6.11187 9.29968 -11.2864 9.5158 10.168 -0.334067 -10.9055 -0.860833 -8.97492 TIMING: 9158000 CPU: 24062.4, 0.00257829/step Wall: 24062.4, 0.00257829/step, 0.603034 hours remaining, 208.769531 MB of memory in use. ENERGY: 9158000 598.0053 1829.4429 1709.1458 109.3247 -212123.4403 18132.6644 0.0000 0.0000 34829.0017 -154915.8555 302.0552 -189744.8572 -154817.2952 300.3594 -101.0056 -73.7160 562840.1682 -1.6989 -1.6396 PRESSURE: 9159000 -108.769 -44.168 -118.521 -44.1688 -30.2412 178.119 -118.52 178.119 -63.3246 GPRESSURE: 9159000 -92.3078 -20.8215 -103.864 -42.1576 24.2095 80.8228 -95.3429 223.365 -31.9799 PRESSAVG: 9159000 -30.8363 -31.19 -18.9055 -31.19 28.1498 17.4916 -18.9055 17.4916 -12.3249 GPRESSAVG: 9159000 -30.8814 -30.934 -18.6878 -31.3444 27.8505 17.2183 -19.1855 17.8767 -12.1279 TIMING: 9159000 CPU: 24065, 0.0025691/step Wall: 24065, 0.0025691/step, 0.600171 hours remaining, 208.769531 MB of memory in use. ENERGY: 9159000 628.4690 1792.1810 1720.2036 99.5067 -211565.0867 18075.9402 0.0000 0.0000 34662.5516 -154586.2346 300.6116 -189248.7862 -154502.1806 300.7306 -67.4450 -33.3594 562813.6599 -5.0038 -5.0529 PRESSURE: 9160000 -212.285 223.841 -97.1777 223.84 -22.5867 -175.797 -97.1777 -175.799 -254.14 GPRESSURE: 9160000 -128.797 213.534 -92.4261 195.871 -12.2336 -204.645 -58.7441 -135.58 -241.416 PRESSAVG: 9160000 10.5339 12.166 -9.92507 12.166 5.54365 3.45021 -9.92509 3.45027 -1.74019 GPRESSAVG: 9160000 10.6109 12.0956 -10.103 12.0617 5.67905 3.29934 -9.96842 3.61236 -2.18585 TIMING: 9160000 CPU: 24067.6, 0.002572/step Wall: 24067.6, 0.002572/step, 0.600134 hours remaining, 208.769531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9160000 615.6644 1785.3738 1721.7256 99.7383 -211886.5638 17821.2146 0.0000 0.0000 34762.3393 -155080.5078 301.4770 -189842.8471 -154988.3950 300.7102 -163.0038 -127.4821 561061.5474 4.7791 4.7014 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9160000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9160000 WRITING COORDINATES TO RESTART FILE AT STEP 9160000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9160000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 24071.5 LDB: ============== END OF LOAD BALANCING =============== 24071.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24071.6 LDB: ============= START OF LOAD BALANCING ============== 24071.8 LDB: Largest compute 5796 load 0.021537 is 18.0% of average load 0.119719 LDB: Average compute 0.001331 is 1.1% of average load 0.119719 LDB: TIME 24071.8 LOAD: AVG 0.119719 MAX 0.163359 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.941 MB LDB: TIME 24071.8 LOAD: AVG 0.119719 MAX 0.163359 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.129 MB LDB: TIME 24071.8 LOAD: AVG 0.119719 MAX 0.163359 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.129 MB LDB: ============== END OF LOAD BALANCING =============== 24071.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24071.8 PRESSURE: 9161000 41.4592 -129.612 -32.1894 -129.612 3.84672 -124.907 -32.1884 -124.908 -32.0458 GPRESSURE: 9161000 60.4283 -150.579 -90.2615 -99.6146 36.1667 -99.5242 59.2772 -170.038 16.7123 PRESSAVG: 9161000 10.7071 9.38055 0.819217 9.38056 -12.7736 52.0194 0.819259 52.0194 11.4426 GPRESSAVG: 9161000 10.6065 9.08272 0.778803 9.73217 -13.0382 52.3473 1.24998 51.2745 11.6077 TIMING: 9161000 CPU: 24070.2, 0.00262508/step Wall: 24070.2, 0.00262508/step, 0.611789 hours remaining, 206.937500 MB of memory in use. ENERGY: 9161000 634.0204 1793.3156 1729.7055 128.0877 -212193.3811 18304.7261 0.0000 0.0000 34642.5254 -154961.0004 300.4379 -189603.5258 -154863.2594 300.5455 4.4200 37.7691 560963.4731 3.1254 3.0587 PRESSURE: 9162000 34.1982 -67.8171 -1.15547 -67.8171 44.4153 60.5734 -1.15537 60.5724 14.4725 GPRESSURE: 9162000 38.3514 27.7108 16.9807 -32.3827 88.3815 134.749 55.5901 33.5185 65.5732 PRESSAVG: 9162000 44.9114 17.7233 11.1009 17.7233 -3.33531 -1.70521 11.1009 -1.70521 -27.1816 GPRESSAVG: 9162000 44.7275 18.0552 10.9013 17.0583 -3.16208 -1.75128 11.3682 -1.14849 -27.0303 TIMING: 9162000 CPU: 24072.8, 0.00257093/step Wall: 24072.8, 0.00257093/step, 0.598456 hours remaining, 206.937500 MB of memory in use. ENERGY: 9162000 576.1095 1781.6461 1717.7042 98.2439 -212109.8096 18075.9562 0.0000 0.0000 34904.0996 -154956.0502 302.7065 -189860.1497 -154856.2815 300.6047 31.0287 64.1020 562178.0720 4.7981 4.8450 PRESSURE: 9163000 13.2714 -40.9096 73.4458 -40.9099 -150.944 110.377 73.4467 110.378 361.674 GPRESSURE: 9163000 44.4581 -31.4648 -12.7701 -138.172 -103.751 115.339 138.371 138.277 386.914 PRESSAVG: 9163000 -6.43173 -2.78756 23.5725 -2.78754 -18.6423 -2.61982 23.5725 -2.61983 20.8867 GPRESSAVG: 9163000 -6.70831 -3.10636 23.9575 -2.14851 -18.6398 -2.83679 22.9866 -2.70787 20.7476 TIMING: 9163000 CPU: 24075.3, 0.00256763/step Wall: 24075.3, 0.00256763/step, 0.596975 hours remaining, 207.140625 MB of memory in use. ENERGY: 9163000 598.4907 1855.1802 1696.9610 100.3491 -212574.3234 18412.6425 0.0000 0.0000 34585.9558 -155324.7441 299.9473 -189910.6999 -155234.7914 299.4495 74.6673 109.2073 560639.8596 -1.3958 -1.5335 PRESSURE: 9164000 48.7576 -172.865 -138.677 -172.864 253.18 -92.1419 -138.677 -92.141 27.6443 GPRESSURE: 9164000 81.465 -95.0212 -47.981 -147.065 248.992 -30.7297 -148.066 -124.675 101.529 PRESSAVG: 9164000 14.3091 6.65816 -30.1387 6.65817 7.58047 20.1527 -30.1387 20.1527 4.27049 GPRESSAVG: 9164000 14.7916 6.77493 -29.9799 6.57959 7.52211 20.3672 -29.9657 20.4648 3.89372 TIMING: 9164000 CPU: 24077.9, 0.00256002/step Wall: 24077.9, 0.00256002/step, 0.594494 hours remaining, 207.140625 MB of memory in use. ENERGY: 9164000 613.5414 1832.2574 1717.6562 99.3792 -212278.8048 18357.9770 0.0000 0.0000 34367.6660 -155290.3277 298.0542 -189657.9937 -155199.6513 298.6762 109.8607 143.9951 561050.1321 8.7200 8.7358 LDB: ============= START OF LOAD BALANCING ============== 24081.8 LDB: ============== END OF LOAD BALANCING =============== 24081.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24081.8 LDB: ============= START OF LOAD BALANCING ============== 24082.1 LDB: Largest compute 5839 load 0.021029 is 17.6% of average load 0.119802 LDB: Average compute 0.001327 is 1.1% of average load 0.119802 LDB: TIME 24082.1 LOAD: AVG 0.119802 MAX 0.165842 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.188 MB LDB: TIME 24082.1 LOAD: AVG 0.119802 MAX 0.165842 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.391 MB LDB: TIME 24082.1 LOAD: AVG 0.119802 MAX 0.165842 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.391 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24082.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24082.1 PRESSURE: 9165000 45.8979 36.7097 -129.601 36.7101 -41.9981 -91.9598 -129.601 -91.9598 75.6275 GPRESSURE: 9165000 67.9213 -24.0733 -75.7536 46.1694 -5.30795 -164.525 -164.428 -77.7457 129.058 PRESSAVG: 9165000 -9.84539 15.7171 -15.4021 15.7171 8.10599 11.9467 -15.4021 11.9467 18.6253 GPRESSAVG: 9165000 -10.2645 15.3597 -16.0556 16.0498 8.0611 11.9412 -15.2803 11.7928 18.7976 TIMING: 9165000 CPU: 24080.5, 0.00258965/step Wall: 24080.5, 0.00258965/step, 0.600654 hours remaining, 207.472656 MB of memory in use. ENERGY: 9165000 614.9930 1803.8994 1697.5674 96.5710 -212519.0668 18438.9420 0.0000 0.0000 34487.7147 -155379.3792 299.0953 -189867.0939 -155289.7203 299.0954 26.5091 63.8903 561975.0005 5.6286 5.5314 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9165000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9165000 WRITING COORDINATES TO RESTART FILE AT STEP 9165000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9165000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9166000 -43.5872 -70.5017 35.601 -70.5011 101.783 -44.3603 35.6017 -44.3608 -40.6117 GPRESSURE: 9166000 61.6032 -61.6675 16.4078 -85.6231 58.1015 -65.6807 63.6045 -56.6565 0.360937 PRESSAVG: 9166000 11.9265 3.73567 -1.20533 3.73568 -22.7355 13.3128 -1.20534 13.3129 18.6331 GPRESSAVG: 9166000 11.9516 3.86731 -0.731797 3.33534 -22.6267 12.9557 -1.54137 13.6208 18.3975 TIMING: 9166000 CPU: 24083.1, 0.00258596/step Wall: 24083.1, 0.00258596/step, 0.59908 hours remaining, 207.695312 MB of memory in use. ENERGY: 9166000 584.6537 1845.5402 1718.3236 102.5761 -212392.2174 18313.0826 0.0000 0.0000 34498.8880 -155329.1531 299.1922 -189828.0411 -155238.6196 299.6862 5.8613 40.0219 562009.7270 2.6080 2.5741 PRESSURE: 9167000 34.8261 -56.2563 -117.741 -56.2552 -7.67976 72.7335 -117.74 72.7344 -7.31889 GPRESSURE: 9167000 -19.0784 -86.1297 -60.0435 -92.8812 63.3672 117.764 -114.625 78.6994 71.8143 PRESSAVG: 9167000 -54.2413 -8.86524 -13.5175 -8.86523 25.6361 0.244666 -13.5175 0.244686 43.3596 GPRESSAVG: 9167000 -54.2073 -8.8422 -13.8481 -9.12778 25.6275 0.230858 -12.9715 0.199502 43.258 TIMING: 9167000 CPU: 24085.7, 0.00256801/step Wall: 24085.7, 0.00256801/step, 0.594209 hours remaining, 207.785156 MB of memory in use. ENERGY: 9167000 638.0371 1806.8918 1723.9044 111.4804 -212385.9277 18212.8510 0.0000 0.0000 34576.0222 -155316.7407 299.8612 -189892.7630 -155217.2581 299.2586 6.6092 38.7010 560068.7257 4.9181 4.8927 PRESSURE: 9168000 15.4487 -39.9623 -246.871 -39.9626 -38.8101 15.7802 -246.871 15.7776 -79.9384 GPRESSURE: 9168000 -4.58991 1.28258 -161.691 -65.1185 -30.2241 40.3699 -308.201 81.5698 35.2734 PRESSAVG: 9168000 -15.1416 2.58324 -37.0757 2.58325 -11.1271 33.2175 -37.0757 33.2174 21.2852 GPRESSAVG: 9168000 -15.2202 2.74589 -36.8926 2.78435 -11.2421 33.1392 -37.2021 33.1627 21.464 TIMING: 9168000 CPU: 24088.2, 0.00257545/step Wall: 24088.2, 0.00257545/step, 0.595216 hours remaining, 207.785156 MB of memory in use. ENERGY: 9168000 581.9744 1730.8246 1729.0858 93.4222 -212534.8009 18359.8977 0.0000 0.0000 34718.5449 -155321.0513 301.0972 -190039.5962 -155231.8679 299.2818 -34.4333 0.1531 562482.7587 -1.6611 -1.6661 LDB: ============= START OF LOAD BALANCING ============== 24092.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 24092.2 LDB: =============== DONE WITH MIGRATION ================ 24092.2 LDB: ============= START OF LOAD BALANCING ============== 24092.4 LDB: Largest compute 5796 load 0.020459 is 17.1% of average load 0.119727 LDB: Average compute 0.001326 is 1.1% of average load 0.119727 LDB: TIME 24092.4 LOAD: AVG 0.119727 MAX 0.1655 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.504 MB LDB: TIME 24092.4 LOAD: AVG 0.119727 MAX 0.1655 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.52 MB LDB: TIME 24092.4 LOAD: AVG 0.119727 MAX 0.1655 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.52 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24092.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24092.4 PRESSURE: 9169000 134.295 -135.623 192.225 -135.623 306.269 54.2388 192.225 54.2367 223.164 GPRESSURE: 9169000 125.344 -95.9732 137.216 -106.71 345.704 33.1163 240.636 65.8195 278.6 PRESSAVG: 9169000 -12.8805 -16.692 -44.3804 -16.692 -3.91399 2.3945 -44.3804 2.3945 14.0435 GPRESSAVG: 9169000 -13.0436 -16.8494 -44.3709 -16.1958 -3.93127 2.63807 -44.5069 2.26607 14.1965 TIMING: 9169000 CPU: 24090.8, 0.00258782/step Wall: 24090.8, 0.00258782/step, 0.597356 hours remaining, 207.750000 MB of memory in use. ENERGY: 9169000 595.9345 1789.1403 1730.3598 113.9507 -212905.1027 18602.5778 0.0000 0.0000 34523.2566 -155549.8830 299.4036 -190073.1396 -155456.3427 299.1710 221.2426 249.8825 561537.5694 -0.9170 -0.9261 PRESSURE: 9170000 32.0218 -107.215 -78.0993 -107.216 -190.094 95.6242 -78.0999 95.6247 118.075 GPRESSURE: 9170000 46.5244 -144.946 -89.4992 -43.2888 -162.172 62.698 -37.2014 101.594 167.747 PRESSAVG: 9170000 -14.9346 -5.06796 2.27087 -5.06795 -19.76 7.04622 2.27085 7.04623 48.2121 GPRESSAVG: 9170000 -14.7832 -4.5605 2.16814 -5.44438 -19.664 7.32354 2.22597 6.98937 48.4362 TIMING: 9170000 CPU: 24093.4, 0.00257811/step Wall: 24093.4, 0.00257811/step, 0.594397 hours remaining, 207.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9170000 557.5535 1799.1477 1699.1608 96.1612 -212628.3974 18315.1614 0.0000 0.0000 34242.1472 -155919.0656 296.9657 -190161.2128 -155824.7165 297.5553 -13.3325 17.3665 560217.0784 4.5059 4.6630 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9170000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9170000 WRITING COORDINATES TO RESTART FILE AT STEP 9170000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9170000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9171000 191.414 139.253 -267.464 139.251 107.859 -15.7321 -267.465 -15.7311 -275.901 GPRESSURE: 9171000 169.21 158.875 -199.168 130.802 143.262 -78.8161 -280.88 65.1947 -198.514 PRESSAVG: 9171000 3.34244 25.93 -27.8795 25.9301 8.56296 9.40451 -27.8795 9.40451 -14.3813 GPRESSAVG: 9171000 3.80833 25.6171 -27.7887 25.6723 8.26287 9.15415 -28.1045 9.4174 -14.5636 TIMING: 9171000 CPU: 24096.1, 0.00267164/step Wall: 24096.1, 0.00267164/step, 0.615219 hours remaining, 207.839844 MB of memory in use. ENERGY: 9171000 603.7439 1823.4474 1738.1001 108.7609 -212578.2150 18372.4578 0.0000 0.0000 34466.9910 -155464.7139 298.9156 -189931.7049 -155370.6540 297.4613 7.7908 37.9862 562520.5917 -0.8253 -0.8308 PRESSURE: 9172000 -84.5616 -96.6686 -54.901 -96.6692 -166.335 -32.583 -54.9014 -32.5828 -251.086 GPRESSURE: 9172000 -23.472 16.1866 -71.4104 -164.567 -176.024 -20.9478 -91.9172 17.2191 -199.315 PRESSAVG: 9172000 -6.99424 -3.34928 -30.5132 -3.34923 4.54921 12.5868 -30.5131 12.5868 0.446149 GPRESSAVG: 9172000 -7.22613 -3.41002 -30.457 -2.80299 4.94726 12.3992 -30.699 12.477 0.352193 TIMING: 9172000 CPU: 24098.6, 0.00258007/step Wall: 24098.6, 0.00258007/step, 0.593415 hours remaining, 207.839844 MB of memory in use. ENERGY: 9172000 622.6273 1807.3836 1717.4013 118.9475 -211714.5514 18016.1470 0.0000 0.0000 34406.3245 -155025.7202 298.3895 -189432.0446 -154932.6948 299.2979 -167.3275 -132.9369 563242.5283 -0.6663 -0.6422 LDB: ============= START OF LOAD BALANCING ============== 24102.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 24102.6 LDB: =============== DONE WITH MIGRATION ================ 24102.6 LDB: ============= START OF LOAD BALANCING ============== 24102.8 LDB: Largest compute 5796 load 0.022139 is 18.5% of average load 0.119658 LDB: Average compute 0.001329 is 1.1% of average load 0.119658 LDB: TIME 24102.8 LOAD: AVG 0.119658 MAX 0.165793 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 210.898 MB LDB: TIME 24102.8 LOAD: AVG 0.119658 MAX 0.165793 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.066 MB LDB: TIME 24102.8 LOAD: AVG 0.119658 MAX 0.165793 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 211.066 MB LDB: ============== END OF LOAD BALANCING =============== 24102.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24102.8 PRESSURE: 9173000 -58.0514 9.65486 151.656 9.65452 180.057 1.5069 151.655 1.5063 121.282 GPRESSURE: 9173000 -68.9874 -6.78703 97.9535 -6.73745 247.771 -9.19522 175.454 61.4112 165.637 PRESSAVG: 9173000 -3.71581 -0.338815 17.4646 -0.338831 -9.21708 -20.6868 17.4646 -20.6868 8.24196 GPRESSAVG: 9173000 -3.61636 -0.0329318 17.3828 -0.889669 -9.61184 -20.9421 17.649 -20.4335 8.19697 TIMING: 9173000 CPU: 24101.2, 0.00259084/step Wall: 24101.2, 0.00259084/step, 0.595173 hours remaining, 207.082031 MB of memory in use. ENERGY: 9173000 578.4100 1762.8790 1708.1274 117.6742 -212364.8371 18318.2339 0.0000 0.0000 34681.4518 -155198.0608 300.7755 -189879.5126 -155110.2651 300.2261 81.0960 114.8068 562984.8266 -1.5636 -1.6771 PRESSURE: 9174000 -99.1383 143.776 13.2991 143.776 -174.657 7.71225 13.2991 7.71506 -242.759 GPRESSURE: 9174000 -82.1842 65.0287 69.9968 176.257 -131.35 -4.37246 -31.7399 13.2146 -205.15 PRESSAVG: 9174000 4.41001 -0.951216 28.7735 -0.951234 -19.6906 -7.58081 28.7735 -7.58077 13.9166 GPRESSAVG: 9174000 4.21876 -0.937752 28.9925 -0.829544 -19.4904 -7.16342 28.4728 -7.6085 13.9573 TIMING: 9174000 CPU: 24103.8, 0.00258059/step Wall: 24103.8, 0.00258059/step, 0.592103 hours remaining, 207.285156 MB of memory in use. ENERGY: 9174000 620.8490 1750.9025 1723.4144 107.2653 -212034.3528 18035.9453 0.0000 0.0000 34466.0676 -155329.9086 298.9076 -189795.9762 -155232.9229 299.6362 -172.1850 -139.5615 563592.1632 -0.4547 -0.4381 PRESSURE: 9175000 -46.3208 66.181 91.6986 66.1809 -95.4244 125.04 91.6988 125.04 96.5263 GPRESSURE: 9175000 18.1293 62.0471 32.3724 57.5976 -87.0412 19.0018 132.986 139.823 110.475 PRESSAVG: 9175000 -33.499 25.6885 -11.723 25.6885 6.50705 -5.13013 -11.723 -5.13015 8.1012 GPRESSAVG: 9175000 -33.5604 25.4193 -11.681 25.608 6.27727 -5.40075 -11.8323 -5.45477 8.33224 TIMING: 9175000 CPU: 24106.4, 0.00257685/step Wall: 24106.4, 0.00257685/step, 0.590529 hours remaining, 207.285156 MB of memory in use. ENERGY: 9175000 577.3716 1778.9027 1742.0071 100.6586 -211852.1872 18085.4590 0.0000 0.0000 34502.1524 -155065.6359 299.2206 -189567.7883 -154970.9516 299.6634 -15.0730 13.8544 562859.1792 -6.2969 -6.3170 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9175000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9175000 WRITING COORDINATES TO RESTART FILE AT STEP 9175000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9175000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9176000 -51.024 -41.0356 58.6134 -41.0354 25.3639 -145.437 58.612 -145.437 -123.96 GPRESSURE: 9176000 -36.1395 -62.7502 -61.3472 -66.4281 65.3572 -133.99 110.41 -133.885 -87.4384 PRESSAVG: 9176000 9.5154 5.34523 9.52178 5.34528 -16.8495 5.10835 9.52175 5.10833 5.72409 GPRESSAVG: 9176000 9.54229 5.52662 9.51969 5.49575 -16.634 5.20999 9.74948 5.55624 5.61067 TIMING: 9176000 CPU: 24109, 0.00264622/step Wall: 24109, 0.00264622/step, 0.605689 hours remaining, 207.285156 MB of memory in use. ENERGY: 9176000 596.5783 1786.8758 1720.2049 98.2380 -212266.3038 18163.7512 0.0000 0.0000 34611.2276 -155289.4281 300.1665 -189900.6557 -155192.3267 299.5645 -49.8735 -19.4069 562843.6795 -0.5367 -0.4937 LDB: ============= START OF LOAD BALANCING ============== 24113 LDB: ============== END OF LOAD BALANCING =============== 24113 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24113 LDB: ============= START OF LOAD BALANCING ============== 24113.2 LDB: Largest compute 5796 load 0.021552 is 18.0% of average load 0.119672 LDB: Average compute 0.001327 is 1.1% of average load 0.119672 LDB: TIME 24113.2 LOAD: AVG 0.119672 MAX 0.167638 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.363 MB LDB: TIME 24113.2 LOAD: AVG 0.119672 MAX 0.167638 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.367 MB LDB: TIME 24113.2 LOAD: AVG 0.119672 MAX 0.167638 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.367 MB LDB: ============== END OF LOAD BALANCING =============== 24113.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24113.2 PRESSURE: 9177000 78.5508 -295.133 67.9782 -295.133 -53.5962 17.5204 67.9781 17.5207 -147.228 GPRESSURE: 9177000 144.655 -277.117 37.9887 -179.36 -39.5396 -67.7887 34.907 -38.4214 -114.606 PRESSAVG: 9177000 -11.6959 -2.491 3.43506 -2.49099 -12.0866 -17.8413 3.43505 -17.8413 13.2335 GPRESSAVG: 9177000 -11.4607 -2.61001 3.06002 -2.32536 -12.4584 -17.8905 3.77783 -17.8706 13.3902 TIMING: 9177000 CPU: 24111.6, 0.00257819/step Wall: 24111.6, 0.00257819/step, 0.589402 hours remaining, 208.945312 MB of memory in use. ENERGY: 9177000 607.6218 1860.0593 1725.8930 102.3745 -212366.3898 18359.1663 0.0000 0.0000 34640.2684 -155071.0066 300.4184 -189711.2749 -154978.7631 299.9837 -40.7579 -3.1636 562774.5850 -3.5163 -3.5096 PRESSURE: 9178000 -32.1182 12.205 -87.8009 12.2048 -17.5008 -86.5843 -87.8012 -86.584 -223.292 GPRESSURE: 9178000 76.107 62.7977 -208.248 14.2242 -0.235395 -195.713 17.0681 -32.1873 -246.151 PRESSAVG: 9178000 -19.5992 -7.26729 -29.8368 -7.2673 9.05521 -11.4406 -29.8368 -11.4406 15.2376 GPRESSAVG: 9178000 -19.6501 -6.95395 -29.5482 -7.50808 9.43817 -11.6811 -30.53 -11.3261 14.9766 TIMING: 9178000 CPU: 24114.2, 0.00257209/step Wall: 24114.2, 0.00257209/step, 0.587293 hours remaining, 209.148438 MB of memory in use. ENERGY: 9178000 576.2141 1780.7047 1727.4999 105.9236 -212458.5672 18265.3718 0.0000 0.0000 34782.4095 -155220.4436 301.6511 -190002.8531 -155122.3578 299.7870 -90.9705 -56.7597 563371.0193 1.5645 1.5882 PRESSURE: 9179000 21.6767 -6.83574 271.351 -6.83626 224.111 -64.4869 271.351 -64.4875 -7.08812 GPRESSURE: 9179000 47.8216 4.19455 135.059 -39.9234 242.026 -67.6499 281.61 -78.09 46.5031 PRESSAVG: 9179000 41.9255 14.785 -8.05618 14.785 18.0486 21.0115 -8.05618 21.0115 -58.0915 GPRESSAVG: 9179000 41.8802 14.742 -8.70078 15.2376 17.7443 21.1811 -7.76616 20.7033 -57.8021 TIMING: 9179000 CPU: 24116.8, 0.00258117/step Wall: 24116.8, 0.00258117/step, 0.588651 hours remaining, 209.148438 MB of memory in use. ENERGY: 9179000 627.2228 1760.0433 1713.3612 114.5150 -212776.0516 18552.8032 0.0000 0.0000 34316.7658 -155691.3404 297.6128 -190008.1062 -155593.6206 298.7454 79.5664 112.1169 562503.1937 0.6275 0.6075 PRESSURE: 9180000 -77.8021 100.734 -46.8145 100.733 -102.654 39.142 -46.8159 39.1428 -41.4534 GPRESSURE: 9180000 -28.8689 186.872 7.26071 66.2705 -76.0837 53.3437 -59.8344 20.6278 -20.0142 PRESSAVG: 9180000 41.793 28.7131 -4.4144 28.7131 -42.1651 25.3563 -4.41437 25.3564 23.7265 GPRESSAVG: 9180000 41.7382 28.8383 -4.29583 28.311 -42.4667 25.4111 -3.93495 24.77 23.7269 TIMING: 9180000 CPU: 24119.4, 0.00258277/step Wall: 24119.4, 0.00258278/step, 0.588299 hours remaining, 209.148438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9180000 583.0026 1805.1868 1706.3196 103.6654 -212652.6696 18387.7642 0.0000 0.0000 34420.3697 -155646.3614 298.5113 -190066.7311 -155541.5399 298.2064 -73.9698 -41.6556 562608.6181 7.7848 7.6661 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9180000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9180000 WRITING COORDINATES TO RESTART FILE AT STEP 9180000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9180000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 24123.3 LDB: ============== END OF LOAD BALANCING =============== 24123.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24123.3 LDB: ============= START OF LOAD BALANCING ============== 24123.6 LDB: Largest compute 5839 load 0.022140 is 18.5% of average load 0.119762 LDB: Average compute 0.001332 is 1.1% of average load 0.119762 LDB: TIME 24123.6 LOAD: AVG 0.119762 MAX 0.16549 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.559 MB LDB: TIME 24123.6 LOAD: AVG 0.119762 MAX 0.16549 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.559 MB LDB: TIME 24123.6 LOAD: AVG 0.119762 MAX 0.16549 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.559 MB LDB: ============== END OF LOAD BALANCING =============== 24123.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24123.6 PRESSURE: 9181000 -18.4336 -45.5906 31.1876 -45.5914 -191.355 79.8529 31.1884 79.852 58.5591 GPRESSURE: 9181000 45.7154 0.847792 72.7469 -48.4593 -159.341 129.068 -38.2038 105.174 57.5538 PRESSAVG: 9181000 -23.5622 27.5006 -6.12285 27.5006 33.5642 34.5895 -6.12287 34.5895 1.39491 GPRESSAVG: 9181000 -23.4225 27.4083 -6.0426 27.9835 33.2853 34.3696 -6.52996 35.1875 1.43957 TIMING: 9181000 CPU: 24122, 0.00260068/step Wall: 24122, 0.00260068/step, 0.591654 hours remaining, 209.187500 MB of memory in use. ENERGY: 9181000 618.3607 1782.3430 1717.7867 103.1677 -212864.6721 18404.8885 0.0000 0.0000 34567.9886 -155670.1369 299.7915 -190238.1255 -155572.8557 298.1295 -50.4097 -18.6907 562591.2492 3.7990 3.7675 PRESSURE: 9182000 -164.72 50.7315 18.0498 50.7299 -63.1601 -115.195 18.0507 -115.194 138.747 GPRESSURE: 9182000 -162.514 11.6205 55.7524 57.8398 -32.8708 -60.2915 11.5052 -144.461 211.603 PRESSAVG: 9182000 26.0849 -12.4458 4.96017 -12.4458 -10.5587 6.10112 4.96017 6.10114 -4.18209 GPRESSAVG: 9182000 25.8506 -12.5861 5.03763 -12.1356 -10.4075 6.10925 5.51827 5.63575 -4.30053 TIMING: 9182000 CPU: 24124.5, 0.00258208/step Wall: 24124.5, 0.00258208/step, 0.586705 hours remaining, 209.390625 MB of memory in use. ENERGY: 9182000 607.9826 1833.1311 1729.0804 104.7387 -212679.5965 18348.3113 0.0000 0.0000 34290.2135 -155766.1389 297.3825 -190056.3524 -155678.9770 298.6882 -29.7109 5.4061 560901.4832 3.7814 3.7142 PRESSURE: 9183000 -112.118 -90.8484 -198.969 -90.8485 -146.568 -171.833 -198.969 -171.832 -0.54122 GPRESSURE: 9183000 -72.4607 -110.064 -131.101 -60.7222 -105.359 -121.506 -178.785 -193.333 26.5745 PRESSAVG: 9183000 25.3151 -16.1107 7.92722 -16.1107 -4.74345 5.86044 7.92721 5.86039 -13.551 GPRESSAVG: 9183000 25.0209 -15.6557 7.85829 -16.7171 -4.25588 5.7053 7.875 6.02669 -13.4591 TIMING: 9183000 CPU: 24127.1, 0.00257512/step Wall: 24127.1, 0.00257512/step, 0.584409 hours remaining, 209.609375 MB of memory in use. ENERGY: 9183000 602.8435 1806.6677 1719.5208 105.2769 -212752.0639 18289.8582 0.0000 0.0000 34525.3859 -155702.5108 299.4221 -190227.8967 -155609.8728 297.8708 -86.4093 -50.4151 560824.8696 2.3402 2.4353 PRESSURE: 9184000 -219.575 -144.02 -100.958 -144.019 -54.1625 101.445 -100.958 101.445 213.156 GPRESSURE: 9184000 -175.552 -59.394 -62.5871 -204.648 -6.47192 81.4259 -101.249 72.3094 217.214 PRESSAVG: 9184000 -16.7351 -13.074 -24.9037 -13.074 -22.2936 -7.86597 -24.9037 -7.86599 26.461 GPRESSAVG: 9184000 -16.2351 -13.2807 -24.6066 -12.9494 -22.7153 -8.01295 -25.1591 -7.41851 26.2494 TIMING: 9184000 CPU: 24129.7, 0.00257271/step Wall: 24129.7, 0.00257271/step, 0.583147 hours remaining, 209.609375 MB of memory in use. ENERGY: 9184000 547.9615 1744.9028 1711.7674 100.7054 -212327.3087 18258.2047 0.0000 0.0000 34132.7582 -155831.0087 296.0170 -189963.7669 -155737.4523 298.0635 -20.1939 11.7302 563077.5788 -4.1893 -4.2337 LDB: ============= START OF LOAD BALANCING ============== 24133.6 LDB: ============== END OF LOAD BALANCING =============== 24133.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24133.6 LDB: ============= START OF LOAD BALANCING ============== 24133.9 LDB: Largest compute 5796 load 0.021091 is 17.6% of average load 0.119669 LDB: Average compute 0.001333 is 1.1% of average load 0.119669 LDB: TIME 24133.9 LOAD: AVG 0.119669 MAX 0.166044 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.816 MB LDB: TIME 24133.9 LOAD: AVG 0.119669 MAX 0.166044 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.816 MB LDB: TIME 24133.9 LOAD: AVG 0.119669 MAX 0.166044 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.816 MB LDB: ============== END OF LOAD BALANCING =============== 24133.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24133.9 PRESSURE: 9185000 -38.6722 100.4 -121.691 100.4 -8.85629 -0.176277 -121.691 -0.176355 -276.132 GPRESSURE: 9185000 -58.1118 54.0965 -104.608 76.3757 73.7714 61.0924 -167.257 -6.91672 -243.615 PRESSAVG: 9185000 24.0189 29.9062 -8.41004 29.9062 -10.2784 25.2597 -8.41005 25.2597 -5.56213 GPRESSAVG: 9185000 23.8424 29.7665 -8.66481 29.8307 -10.097 24.8952 -8.592 25.0513 -5.49729 TIMING: 9185000 CPU: 24132.3, 0.00258461/step Wall: 24132.3, 0.00258461/step, 0.585128 hours remaining, 207.316406 MB of memory in use. ENERGY: 9185000 605.2842 1793.5482 1712.4045 93.5558 -212365.0339 18246.7623 0.0000 0.0000 34248.7464 -155664.7324 297.0229 -189913.4788 -155568.8610 298.2034 -107.8868 -75.9852 561722.5814 2.7261 2.7494 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9185000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9185000 WRITING COORDINATES TO RESTART FILE AT STEP 9185000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9185000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9186000 130.849 -99.8058 42.136 -99.805 -253.413 35.9461 42.1361 35.9464 130.943 GPRESSURE: 9186000 205.825 32.3298 94.2322 -181.919 -224.937 81.1209 -30.6564 -2.58865 129.934 PRESSAVG: 9186000 23.4799 29.0862 -19.4708 29.0861 17.1771 6.90785 -19.4708 6.90782 -16.4463 GPRESSAVG: 9186000 23.2863 29.3495 -19.4548 28.9729 17.0513 7.35484 -19.493 6.54172 -16.2778 TIMING: 9186000 CPU: 24134.9, 0.00263272/step Wall: 24134.9, 0.00263272/step, 0.595288 hours remaining, 207.519531 MB of memory in use. ENERGY: 9186000 596.4187 1825.2217 1722.9580 100.3198 -212614.3861 18516.7726 0.0000 0.0000 34213.2687 -155639.4266 296.7152 -189852.6953 -155546.3824 298.5918 2.7930 36.9407 561693.3928 8.0702 8.0199 PRESSURE: 9187000 265.905 -80.4887 25.5193 -80.489 -19.3618 -178.299 25.5196 -178.3 -127.162 GPRESSURE: 9187000 304.122 -140.359 62.2746 -71.85 12.0413 -244.312 53.3756 -55.4684 -100.318 PRESSAVG: 9187000 1.44224 -28.4244 8.63459 -28.4244 -6.34167 13.0006 8.63456 13.0007 0.549313 GPRESSAVG: 9187000 1.49221 -28.564 8.23669 -28.6049 -6.31012 13.2691 8.78059 13.401 0.471493 TIMING: 9187000 CPU: 24137.5, 0.00258035/step Wall: 24137.5, 0.00258035/step, 0.582729 hours remaining, 207.519531 MB of memory in use. ENERGY: 9187000 598.1190 1794.6710 1727.2241 107.5201 -212968.6409 18404.7356 0.0000 0.0000 34317.1157 -156019.2554 297.6158 -190336.3711 -155940.7960 297.8098 39.7938 71.9482 561328.9057 -1.4500 -1.4488 PRESSURE: 9188000 -56.1901 13.3697 -22.186 13.3706 44.6763 -107.545 -22.1857 -107.546 -18.4599 GPRESSURE: 9188000 9.2127 20.8322 -14.3373 22.7696 69.3232 -63.8707 -60.5963 -152.804 -18.7171 PRESSAVG: 9188000 42.1402 21.651 -2.79033 21.651 -38.2533 14.556 -2.79033 14.556 14.6069 GPRESSAVG: 9188000 41.9564 21.4244 -2.46311 22.217 -37.8861 14.5402 -2.92996 14.9338 14.5385 TIMING: 9188000 CPU: 24140.1, 0.002575/step Wall: 24140.1, 0.002575/step, 0.580806 hours remaining, 207.519531 MB of memory in use. ENERGY: 9188000 625.1915 1820.2819 1697.2408 93.7188 -212581.3602 18300.6872 0.0000 0.0000 34596.9761 -155447.2639 300.0429 -190044.2401 -155351.8823 298.2583 -9.9912 19.9396 561220.1859 6.1646 6.2029 LDB: ============= START OF LOAD BALANCING ============== 24144 LDB: ============== END OF LOAD BALANCING =============== 24144 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24144 LDB: ============= START OF LOAD BALANCING ============== 24144.2 LDB: Largest compute 5839 load 0.021321 is 17.8% of average load 0.119701 LDB: Average compute 0.001336 is 1.1% of average load 0.119701 LDB: TIME 24144.2 LOAD: AVG 0.119701 MAX 0.167327 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.066 MB LDB: TIME 24144.2 LOAD: AVG 0.119701 MAX 0.167327 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.293 MB LDB: TIME 24144.2 LOAD: AVG 0.119701 MAX 0.167327 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.293 MB LDB: ============== END OF LOAD BALANCING =============== 24144.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24144.3 PRESSURE: 9189000 86.8918 -120.169 102.562 -120.169 224.43 126.682 102.562 126.681 4.37902 GPRESSURE: 9189000 136.297 -146.162 51.4666 -71.3705 254.959 95.2133 175.962 151.13 43.0357 PRESSAVG: 9189000 15.7651 13.532 -15.4532 13.532 -14.7591 -0.268869 -15.4532 -0.268908 16.941 GPRESSAVG: 9189000 15.7941 13.8369 -15.307 13.6785 -14.6916 0.109477 -15.2659 -0.60315 16.8408 TIMING: 9189000 CPU: 24142.6, 0.00258639/step Wall: 24142.6, 0.00258639/step, 0.582657 hours remaining, 207.816406 MB of memory in use. ENERGY: 9189000 601.9567 1770.3770 1723.2397 95.1498 -212524.3188 18469.1380 0.0000 0.0000 34613.1789 -155251.2787 300.1834 -189864.4576 -155164.6900 299.4236 105.2336 144.7636 560129.5430 5.9823 5.9811 PRESSURE: 9190000 -63.2577 133.697 -33.0074 133.697 138.616 -13.0058 -33.0076 -13.0052 93.995 GPRESSURE: 9190000 41.9016 186.951 -60.7664 192.569 108.462 -68.996 -36.9275 30.7441 129.648 PRESSAVG: 9190000 21.1089 6.77977 17.3667 6.77976 15.6505 -4.38054 17.3667 -4.38056 -14.4856 GPRESSAVG: 9190000 21.2285 7.01653 17.0343 6.4203 15.4327 -4.59855 17.7298 -4.27769 -14.2663 TIMING: 9190000 CPU: 24145.2, 0.00259095/step Wall: 24145.2, 0.00259095/step, 0.582963 hours remaining, 207.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9190000 572.7287 1789.4271 1707.6702 114.6328 -212314.7573 18318.2578 0.0000 0.0000 34465.9278 -155346.1130 298.9064 -189812.0408 -155247.1275 299.3098 56.4511 93.3371 560610.2912 7.4246 7.4650 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9190000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9190000 WRITING COORDINATES TO RESTART FILE AT STEP 9190000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9190000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9191000 100.791 -36.3408 31.6998 -36.3409 -59.5502 -79.2455 31.699 -79.2462 161.757 GPRESSURE: 9191000 85.4902 -102.408 22.8751 52.3288 31.4655 -34.9549 46.7577 -29.2865 185.753 PRESSAVG: 9191000 0.338254 -9.28718 -21.783 -9.28721 -32.852 8.26999 -21.783 8.26997 26.1041 GPRESSAVG: 9191000 0.0765459 -9.38955 -21.8383 -9.01173 -32.712 8.17152 -21.4171 8.72484 26.1017 TIMING: 9191000 CPU: 24147.9, 0.00261546/step Wall: 24147.9, 0.00261546/step, 0.587751 hours remaining, 207.875000 MB of memory in use. ENERGY: 9191000 571.7928 1810.8795 1688.1321 114.2574 -212283.0949 18197.1818 0.0000 0.0000 34361.7033 -155539.1480 298.0025 -189900.8513 -155452.2999 299.3707 67.6659 100.9030 559453.5453 -2.1366 -2.1779 PRESSURE: 9192000 -62.3556 -153.722 -169.434 -153.721 60.3752 -161.178 -169.435 -161.178 -36.3435 GPRESSURE: 9192000 0.893895 -94.5302 -82.9958 -200.595 86.2235 -212.67 -110.62 -169.412 -28.4227 PRESSAVG: 9192000 -12.3904 -0.174421 5.51759 -0.174441 15.3726 -9.93681 5.51757 -9.9368 -0.293395 GPRESSAVG: 9192000 -12.147 -0.558139 5.68457 -0.469431 15.2908 -9.74901 5.50125 -10.6439 -0.481123 TIMING: 9192000 CPU: 24150.4, 0.00258175/step Wall: 24150.4, 0.00258175/step, 0.579459 hours remaining, 207.875000 MB of memory in use. ENERGY: 9192000 599.6334 1751.8530 1662.5782 104.1591 -212352.7370 18353.6363 0.0000 0.0000 34525.2120 -155355.6651 299.4205 -189880.8770 -155266.6471 298.7521 -12.7746 19.5649 561213.0826 0.8963 0.8876 LDB: ============= START OF LOAD BALANCING ============== 24154.4 LDB: ============== END OF LOAD BALANCING =============== 24154.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24154.4 LDB: ============= START OF LOAD BALANCING ============== 24154.6 LDB: Largest compute 5839 load 0.021399 is 17.9% of average load 0.119654 LDB: Average compute 0.001336 is 1.1% of average load 0.119654 LDB: TIME 24154.6 LOAD: AVG 0.119654 MAX 0.165879 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.02 MB LDB: TIME 24154.6 LOAD: AVG 0.119654 MAX 0.165879 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.223 MB LDB: TIME 24154.6 LOAD: AVG 0.119654 MAX 0.165879 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.223 MB LDB: ============== END OF LOAD BALANCING =============== 24154.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24154.6 PRESSURE: 9193000 -98.1625 -196.603 -38.8008 -196.603 -112.422 13.383 -38.7995 13.3805 158.866 GPRESSURE: 9193000 -115.574 -124.462 11.8816 -199.122 -21.1552 44.1573 15.5953 4.96329 189.785 PRESSAVG: 9193000 18.6125 -29.8579 -38.6076 -29.8579 -11.7142 -18.653 -38.6076 -18.653 2.13668 GPRESSAVG: 9193000 18.5489 -29.331 -38.5014 -29.7248 -11.3964 -18.7947 -38.6138 -18.449 2.17345 TIMING: 9193000 CPU: 24153, 0.00259468/step Wall: 24153, 0.00259468/step, 0.58164 hours remaining, 207.851562 MB of memory in use. ENERGY: 9193000 581.2546 1730.5693 1703.9578 108.6653 -212027.8632 18155.8758 0.0000 0.0000 34438.0855 -155309.4549 298.6649 -189747.5404 -155217.0289 299.4757 -17.2394 17.6851 563385.0470 3.0117 3.1087 PRESSURE: 9194000 -87.2331 -46.5785 55.9547 -46.5789 -89.3819 -55.8793 55.9552 -55.8805 -233.367 GPRESSURE: 9194000 -29.2608 -84.1262 68.5792 -39.7886 -73.5818 -96.5824 55.7907 3.67275 -201.563 PRESSAVG: 9194000 23.3118 16.9807 -2.89566 16.9807 -10.9874 9.04696 -2.89566 9.04696 -20.1862 GPRESSAVG: 9194000 23.3354 16.6249 -2.23814 16.7353 -11.2846 8.72727 -3.24309 9.36232 -20.0728 TIMING: 9194000 CPU: 24155.6, 0.00257369/step Wall: 24155.6, 0.00257369/step, 0.576221 hours remaining, 208.054688 MB of memory in use. ENERGY: 9194000 614.7840 1780.3168 1702.0044 110.5397 -212340.6229 18197.6020 0.0000 0.0000 34488.9298 -155446.4462 299.1059 -189935.3760 -155342.5851 299.2877 -136.6608 -101.4684 561718.7164 -2.6206 -2.6740 PRESSURE: 9195000 -32.0363 -18.0193 100.028 -18.0189 182.176 -34.5291 100.028 -34.5296 6.71235 GPRESSURE: 9195000 37.3743 12.0264 98.3257 12.594 205.591 -49.3657 59.2117 -49.1719 13.5284 PRESSAVG: 9195000 27.9016 14.1385 6.16832 14.1385 -22.9035 -11.0666 6.16836 -11.0666 -13.6473 GPRESSAVG: 9195000 28.0032 14.1276 6.2151 13.7051 -23.0767 -10.773 5.93585 -11.3131 -13.7995 TIMING: 9195000 CPU: 24158.2, 0.00256498/step Wall: 24158.2, 0.00256498/step, 0.573558 hours remaining, 208.054688 MB of memory in use. ENERGY: 9195000 614.4947 1794.3930 1725.6661 108.0922 -212585.7517 18394.7220 0.0000 0.0000 34336.8566 -155611.5271 297.7870 -189948.3837 -155517.2882 298.9102 52.2839 85.4979 560639.0420 -2.8830 -2.9577 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9195000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9195000 WRITING COORDINATES TO RESTART FILE AT STEP 9195000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9195000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9196000 67.5262 -96.104 148.545 -96.1046 73.1266 87.3779 148.545 87.3791 -33.1082 GPRESSURE: 9196000 82.7489 -65.9473 113.095 -182.733 52.7302 17.573 145.571 31.8153 62.7235 PRESSAVG: 9196000 9.81357 -13.3284 19.3265 -13.3284 -1.05285 5.02155 19.3265 5.02156 9.39047 GPRESSAVG: 9196000 9.7369 -13.3067 19.0815 -13.4056 -0.817023 4.73174 19.7209 5.19957 9.25419 TIMING: 9196000 CPU: 24160.8, 0.00259153/step Wall: 24160.8, 0.00259153/step, 0.578775 hours remaining, 208.054688 MB of memory in use. ENERGY: 9196000 583.2841 1758.7051 1704.6061 109.0486 -213070.9775 18646.9849 0.0000 0.0000 34606.8691 -155661.4795 300.1287 -190268.3485 -155568.2772 298.2567 35.8482 66.0675 561719.2962 6.0504 6.0580 LDB: ============= START OF LOAD BALANCING ============== 24164.7 LDB: ============== END OF LOAD BALANCING =============== 24164.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24164.7 LDB: ============= START OF LOAD BALANCING ============== 24164.9 LDB: Largest compute 5795 load 0.020865 is 17.4% of average load 0.119640 LDB: Average compute 0.001326 is 1.1% of average load 0.119640 LDB: TIME 24164.9 LOAD: AVG 0.11964 MAX 0.16876 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.328 MB LDB: TIME 24164.9 LOAD: AVG 0.11964 MAX 0.16876 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.531 MB LDB: TIME 24164.9 LOAD: AVG 0.11964 MAX 0.16876 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.531 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24164.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24165 PRESSURE: 9197000 -166.913 -26.5298 -37.0675 -26.5297 -111.255 -16.6834 -37.0669 -16.6828 -374.164 GPRESSURE: 9197000 -101.177 -82.8882 4.67878 49.2807 -79.215 42.3787 -52.6535 -25.0732 -359.336 PRESSAVG: 9197000 -15.6734 -13.6496 7.66767 -13.6496 17.5109 -24.3981 7.66768 -24.3981 -13.54 GPRESSAVG: 9197000 -15.6896 -13.6175 7.40061 -13.328 17.373 -24.0645 7.40866 -24.6125 -13.2139 TIMING: 9197000 CPU: 24163.3, 0.00258344/step Wall: 24163.3, 0.00258344/step, 0.576251 hours remaining, 209.281250 MB of memory in use. ENERGY: 9197000 641.0669 1806.0817 1692.4712 118.8990 -212015.4382 17958.1227 0.0000 0.0000 34495.3765 -155303.4202 299.1618 -189798.7967 -155203.9142 298.8023 -217.4439 -179.9093 562854.0206 -3.9009 -3.8435 PRESSURE: 9198000 -21.8775 121.271 3.28998 121.271 -35.4446 -182.852 3.2902 -182.852 -201.857 GPRESSURE: 9198000 9.77645 116.229 -35.7348 152.598 -9.69685 -64.3983 61.5039 -277.585 -158.719 PRESSAVG: 9198000 1.6525 16.2518 -5.09564 16.2518 -0.851595 -30.1681 -5.09562 -30.1681 10.9074 GPRESSAVG: 9198000 1.56575 15.9781 -5.09222 16.1944 -0.713703 -30.4599 -4.62658 -30.1865 10.8132 TIMING: 9198000 CPU: 24165.9, 0.00257727/step Wall: 24165.9, 0.00257727/step, 0.574159 hours remaining, 209.351562 MB of memory in use. ENERGY: 9198000 633.0710 1794.3628 1679.7462 114.6748 -212311.5302 18201.9751 0.0000 0.0000 34448.1018 -155439.5985 298.7518 -189887.7003 -155351.7486 299.0657 -86.3930 -52.8799 562110.7082 3.9028 3.8884 PRESSURE: 9199000 273.198 2.5292 167.87 2.52967 -191.147 42.4085 167.872 42.4091 -83.4237 GPRESSURE: 9199000 263.565 -38.6775 124.131 -67.1467 -121.654 12.9985 169.525 40.1821 -43.6575 PRESSAVG: 9199000 -5.67817 -27.391 -8.61876 -27.391 25.7514 21.8361 -8.61874 21.8361 1.24445 GPRESSAVG: 9199000 -5.74399 -27.2659 -8.48057 -27.3467 25.9112 21.9444 -9.19716 21.8573 1.02244 TIMING: 9199000 CPU: 24168.5, 0.0025662/step Wall: 24168.5, 0.0025662/step, 0.570979 hours remaining, 209.554688 MB of memory in use. ENERGY: 9199000 592.3983 1777.3727 1695.7354 119.1530 -212463.3310 18346.0653 0.0000 0.0000 34751.5538 -155181.0525 301.3835 -189932.6063 -155078.2421 299.3579 -0.4574 32.7512 561277.3813 7.1059 7.0632 PRESSURE: 9200000 -71.6538 -154.308 40.7127 -154.308 151.525 123.335 40.7133 123.335 -165.057 GPRESSURE: 9200000 -33.948 -168.884 6.60506 -67.5366 187.457 105.693 23.5572 144.464 -135.428 PRESSAVG: 9200000 1.57204 5.47807 -17.2827 5.47806 -7.13872 -8.55736 -17.2827 -8.55731 -4.68093 GPRESSAVG: 9200000 1.81662 5.49555 -17.2267 5.70368 -7.52742 -8.35919 -17.2798 -8.45658 -4.63837 TIMING: 9200000 CPU: 24171.1, 0.00257619/step Wall: 24171.1, 0.00257619/step, 0.572486 hours remaining, 209.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9200000 638.2976 1783.2485 1697.2825 110.0171 -212204.6204 18162.6385 0.0000 0.0000 34562.4483 -155250.6881 299.7435 -189813.1363 -155157.7537 299.5897 -28.3953 6.0270 561801.2002 -3.4159 -3.4497 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9200000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9200000 WRITING COORDINATES TO RESTART FILE AT STEP 9200000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9200000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 24175 LDB: ============== END OF LOAD BALANCING =============== 24175 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24175 LDB: ============= START OF LOAD BALANCING ============== 24175.3 LDB: Largest compute 5795 load 0.020395 is 17.0% of average load 0.119680 LDB: Average compute 0.001329 is 1.1% of average load 0.119680 LDB: TIME 24175.3 LOAD: AVG 0.11968 MAX 0.168555 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.816 MB LDB: TIME 24175.3 LOAD: AVG 0.11968 MAX 0.168555 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.883 MB LDB: TIME 24175.3 LOAD: AVG 0.11968 MAX 0.168555 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.883 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24175.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24175.3 PRESSURE: 9201000 22.1693 55.1601 -113.456 55.1604 194.893 110.556 -113.457 110.554 66.5906 GPRESSURE: 9201000 86.2094 36.5322 -126.458 30.0657 169.426 148.136 -61.2455 92.6693 142.552 PRESSAVG: 9201000 -5.12726 -18.206 1.76192 -18.2061 19.5316 3.1768 1.76196 3.17681 -0.439627 GPRESSAVG: 9201000 -5.22954 -17.9829 1.62232 -18.2307 19.6413 3.29272 2.29767 2.80343 -0.329403 TIMING: 9201000 CPU: 24173.7, 0.00264026/step Wall: 24173.7, 0.00264026/step, 0.585991 hours remaining, 208.183594 MB of memory in use. ENERGY: 9201000 634.9253 1780.2123 1720.4934 101.4308 -212488.3378 18475.7297 0.0000 0.0000 34672.8998 -155102.6464 300.7014 -189775.5463 -155010.7284 299.4847 94.5510 132.7290 562731.1447 4.6549 4.6941 PRESSURE: 9202000 -175.664 -82.4961 -81.9174 -82.4944 110.092 97.7119 -81.9179 97.7121 153.882 GPRESSURE: 9202000 -131.913 -111.811 -111.041 -69.8878 142.237 56.6745 -16.8291 158.6 181.753 PRESSAVG: 9202000 4.44762 -12.6041 0.973086 -12.6042 7.4516 -4.04218 0.973131 -4.04217 -15.2773 GPRESSAVG: 9202000 4.37247 -12.6146 1.10537 -12.8328 7.68239 -3.89146 1.2443 -3.81542 -15.178 TIMING: 9202000 CPU: 24176.3, 0.00258047/step Wall: 24176.3, 0.00258047/step, 0.572004 hours remaining, 208.289062 MB of memory in use. ENERGY: 9202000 560.8230 1799.2658 1720.7702 100.1935 -212293.0706 18251.8962 0.0000 0.0000 34465.7628 -155394.3590 298.9050 -189860.1218 -155304.8868 299.3344 29.4365 64.0254 562630.7847 -1.1260 -1.0411 PRESSURE: 9203000 -114.312 -4.01176 35.0653 -4.01127 14.2956 136.664 35.0658 136.664 -296.138 GPRESSURE: 9203000 -96.0132 -45.2796 112.006 -60.9178 24.3511 170.861 74.0511 153.104 -247.281 PRESSAVG: 9203000 -49.1481 -3.47123 8.93044 -3.47118 43.4538 -3.89179 8.93044 -3.8918 -3.09185 GPRESSAVG: 9203000 -49.2501 -3.60674 8.87511 -3.36565 43.1695 -4.13687 8.89944 -4.1442 -2.93801 TIMING: 9203000 CPU: 24178.9, 0.00257978/step Wall: 24178.9, 0.00257978/step, 0.571135 hours remaining, 208.289062 MB of memory in use. ENERGY: 9203000 639.5535 1806.1414 1699.6126 112.7423 -212322.8500 18328.4352 0.0000 0.0000 34381.8095 -155354.5554 298.1769 -189736.3649 -155261.1973 298.9591 -132.0517 -106.3144 561688.2044 -2.9287 -3.0062 PRESSURE: 9204000 99.8139 -71.7414 -4.12763 -71.7406 112.725 223.893 -4.12704 223.894 120.293 GPRESSURE: 9204000 161.275 -59.6261 -24.704 -31.2997 191.038 164.545 -11.0734 120.528 85.7254 PRESSAVG: 9204000 -28.8683 -10.7108 -17.5254 -10.7108 -4.21133 -10.8755 -17.5255 -10.8755 44.5173 GPRESSAVG: 9204000 -29.1328 -10.7051 -17.8309 -10.4599 -4.20064 -10.5816 -17.9734 -10.6799 44.5061 TIMING: 9204000 CPU: 24181.4, 0.00257897/step Wall: 24181.4, 0.00257897/step, 0.570238 hours remaining, 208.289062 MB of memory in use. ENERGY: 9204000 597.5063 1768.4414 1732.1236 108.5962 -212404.3828 18467.8598 0.0000 0.0000 34461.1878 -155268.6676 298.8653 -189729.8555 -155182.5331 299.0547 110.9440 146.0130 562510.8252 3.8126 3.7242 LDB: ============= START OF LOAD BALANCING ============== 24185.4 LDB: ============== END OF LOAD BALANCING =============== 24185.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24185.4 LDB: ============= START OF LOAD BALANCING ============== 24185.6 LDB: Largest compute 5839 load 0.021257 is 17.8% of average load 0.119654 LDB: Average compute 0.001328 is 1.1% of average load 0.119654 LDB: TIME 24185.6 LOAD: AVG 0.119654 MAX 0.168308 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.055 MB LDB: TIME 24185.6 LOAD: AVG 0.119654 MAX 0.168308 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.258 MB LDB: TIME 24185.6 LOAD: AVG 0.119654 MAX 0.168308 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.258 MB LDB: ============== END OF LOAD BALANCING =============== 24185.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24185.6 PRESSURE: 9205000 193.705 50.7649 -77.8974 50.7638 95.9978 176.344 -77.8968 176.343 293.227 GPRESSURE: 9205000 237.664 66.3374 -99.2599 29.5967 123.308 126.063 -151.429 144.691 322.821 PRESSAVG: 9205000 -8.54967 -14.8332 -2.08834 -14.8331 25.574 10.4096 -2.08834 10.4095 -11.1921 GPRESSAVG: 9205000 -8.53604 -14.81 -1.79901 -15.1985 25.3799 10.3903 -2.10205 10.4196 -11.1151 TIMING: 9205000 CPU: 24184, 0.00259695/step Wall: 24184, 0.00259695/step, 0.573494 hours remaining, 208.964844 MB of memory in use. ENERGY: 9205000 610.8935 1798.4517 1703.4498 98.4720 -212616.9012 18433.4086 0.0000 0.0000 34561.9755 -155410.2500 299.7394 -189972.2255 -155318.4796 299.7868 194.3101 227.9313 558889.4909 1.9441 1.9096 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9205000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9205000 WRITING COORDINATES TO RESTART FILE AT STEP 9205000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9205000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9206000 57.9374 97.6753 -36.4626 97.6759 -44.7638 -49.1165 -36.464 -49.115 -80.0807 GPRESSURE: 9206000 76.8337 91.4071 -65.5781 42.6101 -17.0907 -15.0863 -67.9796 -71.8349 -35.2702 PRESSAVG: 9206000 -5.19326 5.434 -2.67908 5.43399 0.569241 12.5096 -2.67905 12.5096 -4.15134 GPRESSAVG: 9206000 -5.07565 5.15097 -2.72423 5.86887 0.485523 12.0332 -2.51724 12.6209 -4.33795 TIMING: 9206000 CPU: 24186.6, 0.00260347/step Wall: 24186.6, 0.00260347/step, 0.574209 hours remaining, 208.964844 MB of memory in use. ENERGY: 9206000 588.6438 1841.0783 1705.7547 112.0164 -212173.5010 18139.0694 0.0000 0.0000 34411.9144 -155375.0240 298.4380 -189786.9384 -155281.4274 299.4422 -22.3024 8.1576 562400.5551 -2.9251 -2.9760 PRESSURE: 9207000 -167.433 114.172 26.3715 114.171 -208.735 -64.7533 26.3717 -64.7519 164.539 GPRESSURE: 9207000 -86.6744 122.819 -13.7287 192.046 -155.304 -58.1218 137.309 -52.4356 135.704 PRESSAVG: 9207000 39.328 0.0438172 -8.82249 0.0438538 -61.7372 5.98922 -8.82254 5.98925 11.5935 GPRESSAVG: 9207000 38.969 0.427641 -8.44748 -0.229916 -61.6374 6.45079 -8.91122 5.97031 11.7463 TIMING: 9207000 CPU: 24189.2, 0.00257084/step Wall: 24189.2, 0.00257084/step, 0.566299 hours remaining, 208.964844 MB of memory in use. ENERGY: 9207000 579.4751 1786.8343 1713.5674 100.7564 -212410.0559 18269.4459 0.0000 0.0000 34474.3031 -155485.6737 298.9790 -189959.9768 -155395.0531 299.2433 -70.5432 -35.4250 562659.8726 -3.6052 -3.6407 PRESSURE: 9208000 -9.68255 126.107 -4.82868 126.108 25.9111 102.179 -4.82894 102.179 159.047 GPRESSURE: 9208000 75.9424 157.223 -35.4178 91.6012 57.8082 141.944 20.6174 23.544 145.357 PRESSAVG: 9208000 20.6659 -1.01653 -24.5365 -1.01649 -3.95296 -0.999792 -24.5365 -0.99981 -15.9278 GPRESSAVG: 9208000 20.7878 -1.13197 -24.7559 -0.602442 -4.15572 -1.28448 -24.3502 -0.608631 -16.0923 TIMING: 9208000 CPU: 24191.8, 0.00257457/step Wall: 24191.8, 0.00257457/step, 0.566405 hours remaining, 208.964844 MB of memory in use. ENERGY: 9208000 605.7005 1804.9170 1719.2279 101.7183 -212483.3172 18376.9054 0.0000 0.0000 34367.8446 -155507.0035 298.0558 -189874.8481 -155414.2229 299.0677 58.4251 93.0358 561253.5598 0.2617 0.1799 LDB: ============= START OF LOAD BALANCING ============== 24195.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 24195.7 LDB: =============== DONE WITH MIGRATION ================ 24195.7 LDB: ============= START OF LOAD BALANCING ============== 24196 LDB: Largest compute 5839 load 0.020669 is 17.3% of average load 0.119688 LDB: Average compute 0.001331 is 1.1% of average load 0.119688 LDB: TIME 24196 LOAD: AVG 0.119688 MAX 0.168581 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.359 MB LDB: TIME 24196 LOAD: AVG 0.119688 MAX 0.168581 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.359 MB LDB: TIME 24196 LOAD: AVG 0.119688 MAX 0.168581 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.359 MB LDB: ============== END OF LOAD BALANCING =============== 24196 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24196 PRESSURE: 9209000 -121.787 -44.9069 11.6582 -44.9076 95.404 -60.5397 11.6583 -60.5407 -102.971 GPRESSURE: 9209000 -124.855 5.35923 -51.3583 -6.87376 194.69 -72.8154 66.3665 -89.7272 -105.468 PRESSAVG: 9209000 -7.07533 3.83611 -4.38621 3.83609 28.7201 -12.5224 -4.38619 -12.5224 -12.2716 GPRESSAVG: 9209000 -7.27912 3.94477 -4.41807 3.52338 28.6297 -12.9254 -4.29718 -12.289 -11.9992 TIMING: 9209000 CPU: 24194.4, 0.00259871/step Wall: 24194.4, 0.00259871/step, 0.570995 hours remaining, 207.816406 MB of memory in use. ENERGY: 9209000 607.4038 1777.8750 1697.6835 112.2043 -212509.0419 18273.5287 0.0000 0.0000 34633.0555 -155407.2910 300.3558 -190040.3465 -155313.9891 299.2282 -43.1180 -11.8777 561014.1868 3.1244 3.1171 PRESSURE: 9210000 -390.439 18.2414 37.0264 18.24 -236.223 22.4303 37.0245 22.4313 -269.796 GPRESSURE: 9210000 -340.571 -62.9671 -65.2294 91.6705 -222.633 -53.9955 80.9408 47.2306 -214.031 PRESSAVG: 9210000 -13.7979 -20.8952 -18.6101 -20.8952 16.3285 -16.6094 -18.61 -16.6094 -23.6808 GPRESSAVG: 9210000 -13.6749 -21.158 -18.545 -20.7689 16.1882 -16.1874 -18.4024 -17.302 -23.6619 TIMING: 9210000 CPU: 24197, 0.00258016/step Wall: 24197, 0.00258016/step, 0.566201 hours remaining, 208.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9210000 577.0962 1827.4977 1722.6578 91.6586 -211867.0818 17838.1985 0.0000 0.0000 34449.2072 -155360.7657 298.7614 -189809.9729 -155273.2636 299.5640 -298.8191 -259.0783 562310.6779 -7.0500 -7.0495 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9210000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9210000 WRITING COORDINATES TO RESTART FILE AT STEP 9210000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9210000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9211000 -116.779 43.4225 9.49093 43.4227 -165.195 110.561 9.49202 110.56 -223.622 GPRESSURE: 9211000 -93.9727 49.3679 0.661879 102.097 -186.249 65.5852 -25.8875 189.236 -140.525 PRESSAVG: 9211000 0.824113 3.3238 -17.6175 3.32383 -1.20982 28.0879 -17.6175 28.0879 7.22504 GPRESSAVG: 9211000 0.767762 3.57475 -17.4554 2.86079 -1.53675 27.9911 -18.1676 27.892 7.20879 TIMING: 9211000 CPU: 24199.6, 0.00259535/step Wall: 24199.6, 0.00259535/step, 0.568813 hours remaining, 208.089844 MB of memory in use. ENERGY: 9211000 610.2569 1761.5082 1701.5171 118.7097 -212302.6481 18066.5548 0.0000 0.0000 34591.0296 -155453.0718 299.9913 -190044.1014 -155363.5930 299.5106 -168.5322 -140.2489 562430.6234 2.2798 2.1466 PRESSURE: 9212000 104.885 57.8478 -107.692 57.8474 -336.702 56.5904 -107.694 56.5913 -107.757 GPRESSURE: 9212000 106.976 -18.2324 -70.9387 89.5536 -316.803 69.4769 -164.324 76.9451 -39.4182 PRESSAVG: 9212000 27.5088 3.0903 31.3376 3.09033 -39.4419 5.45722 31.3376 5.45726 20.3409 GPRESSAVG: 9212000 27.5679 2.6989 31.3381 3.57982 -39.3676 5.40254 31.949 5.84133 20.1491 TIMING: 9212000 CPU: 24202.1, 0.00257046/step Wall: 24202.1, 0.00257046/step, 0.562646 hours remaining, 208.089844 MB of memory in use. ENERGY: 9212000 579.2057 1827.3197 1736.2878 108.8101 -212205.6955 17985.9416 0.0000 0.0000 34501.6699 -155466.4607 299.2164 -189968.1306 -155382.2015 298.6315 -113.1912 -83.0820 561318.7497 2.8026 2.7831 LDB: ============= START OF LOAD BALANCING ============== 24206.1 LDB: ============== END OF LOAD BALANCING =============== 24206.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24206.1 LDB: ============= START OF LOAD BALANCING ============== 24206.3 LDB: Largest compute 5839 load 0.021076 is 17.6% of average load 0.119812 LDB: Average compute 0.001334 is 1.1% of average load 0.119812 LDB: TIME 24206.3 LOAD: AVG 0.119812 MAX 0.170755 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.559 MB LDB: TIME 24206.3 LOAD: AVG 0.119812 MAX 0.170755 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.559 MB LDB: TIME 24206.3 LOAD: AVG 0.119812 MAX 0.170755 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.559 MB LDB: ============== END OF LOAD BALANCING =============== 24206.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24206.3 PRESSURE: 9213000 -125.755 127.383 -100.032 127.382 62.9629 -86.2947 -100.032 -86.2943 -312.082 GPRESSURE: 9213000 -94.3522 201.588 -13.4916 34.5296 91.3187 -44.6186 -31.9337 -20.8442 -257.39 PRESSAVG: 9213000 39.0053 -28.2593 -21.0261 -28.2594 -29.2193 14.5753 -21.0261 14.5753 -3.37828 GPRESSAVG: 9213000 38.9173 -27.8893 -20.8115 -28.579 -29.1772 14.7513 -21.2575 14.5427 -3.32 TIMING: 9213000 CPU: 24204.7, 0.00258023/step Wall: 24204.7, 0.00258023/step, 0.564068 hours remaining, 209.417969 MB of memory in use. ENERGY: 9213000 587.5874 1722.3703 1717.5633 107.5126 -211801.0667 18041.1994 0.0000 0.0000 34478.3902 -155146.4435 299.0145 -189624.8337 -155054.9171 299.5987 -124.9583 -86.8077 561818.6326 2.1359 2.1400 PRESSURE: 9214000 -77.1149 24.7536 -22.898 24.753 41.3398 -138.241 -22.8975 -138.241 -4.07692 GPRESSURE: 9214000 10.1428 21.9739 -83.2263 62.1907 25.7577 -209.942 84.2843 -83.1221 25.5331 PRESSAVG: 9214000 -1.3691 32.4275 15.3837 32.4276 29.9902 -0.00619099 15.3837 -0.00618671 -25.1894 GPRESSAVG: 9214000 -1.37909 31.8326 15.4252 32.1377 29.8173 0.0322494 15.4536 0.126007 -25.0963 TIMING: 9214000 CPU: 24207.3, 0.00257306/step Wall: 24207.3, 0.00257306/step, 0.561786 hours remaining, 209.492188 MB of memory in use. ENERGY: 9214000 600.5967 1791.7548 1717.5360 102.7796 -211923.9254 18037.7974 0.0000 0.0000 34523.1744 -155150.2865 299.4029 -189673.4609 -155049.2170 300.1773 -13.2840 20.4779 561060.5966 1.1439 1.1140 PRESSURE: 9215000 203.861 108.601 -43.2471 108.599 26.1675 -85.697 -43.2472 -85.6955 347.199 GPRESSURE: 9215000 232.852 114.68 1.41475 57.7401 43.1225 -117.134 -69.2658 -27.167 389.259 PRESSAVG: 9215000 -14.8699 -3.75283 10.1611 -3.7528 35.087 8.22828 10.1611 8.22828 -27.4121 GPRESSAVG: 9215000 -14.7444 -3.60868 9.8925 -3.06853 35.1204 8.48698 9.99117 8.3806 -27.5225 TIMING: 9215000 CPU: 24209.9, 0.0025775/step Wall: 24209.9, 0.0025775/step, 0.562039 hours remaining, 209.562500 MB of memory in use. ENERGY: 9215000 585.8376 1795.2081 1728.0555 94.8464 -212339.0477 18517.4886 0.0000 0.0000 34518.0985 -155099.5129 299.3589 -189617.6114 -155006.1111 299.6796 192.4093 221.7446 561432.1145 -2.3983 -2.3821 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9215000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9215000 WRITING COORDINATES TO RESTART FILE AT STEP 9215000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9215000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9216000 237.838 94.6629 -73.3969 94.6617 -11.1536 47.1206 -73.3975 47.1193 194.12 GPRESSURE: 9216000 273.665 124.388 -119.921 71.0818 34.5369 -32.2274 -62.7144 116.48 200.866 PRESSAVG: 9216000 7.66523 -22.195 42.7087 -22.1949 -11.4393 19.8803 42.7087 19.8802 -10.4133 GPRESSAVG: 9216000 7.57051 -22.2236 42.2236 -22.4085 -11.2466 19.6727 43.4306 19.8327 -10.3259 TIMING: 9216000 CPU: 24212.5, 0.00267852/step Wall: 24212.5, 0.00267852/step, 0.583323 hours remaining, 209.562500 MB of memory in use. ENERGY: 9216000 606.1700 1804.9835 1714.1298 97.3277 -212301.0934 18383.8804 0.0000 0.0000 34653.5231 -155041.0788 300.5333 -189694.6020 -154945.3106 300.0831 140.2683 169.6892 562142.7696 -4.7291 -4.6674 LDB: ============= START OF LOAD BALANCING ============== 24216.5 LDB: ============== END OF LOAD BALANCING =============== 24216.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24216.5 LDB: ============= START OF LOAD BALANCING ============== 24216.7 LDB: Largest compute 5839 load 0.021225 is 17.7% of average load 0.119753 LDB: Average compute 0.001333 is 1.1% of average load 0.119753 LDB: TIME 24216.7 LOAD: AVG 0.119753 MAX 0.167251 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.328 MB LDB: TIME 24216.7 LOAD: AVG 0.119753 MAX 0.167251 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.328 MB LDB: TIME 24216.7 LOAD: AVG 0.119753 MAX 0.167251 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.328 MB LDB: ============== END OF LOAD BALANCING =============== 24216.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24216.7 PRESSURE: 9217000 230.867 -115.218 51.5716 -115.218 5.70627 -54.8331 51.5723 -54.8344 234.496 GPRESSURE: 9217000 267.058 -56.0354 86.535 -90.2526 102.778 -85.7785 2.90713 -57.9023 194.814 PRESSAVG: 9217000 -33.78 -15.2772 38.702 -15.2772 -1.39846 -24.9785 38.702 -24.9784 27.2215 GPRESSAVG: 9217000 -33.6467 -15.232 39.5009 -15.3134 -1.4793 -25.4558 37.9103 -24.4617 26.9822 TIMING: 9217000 CPU: 24215.1, 0.00258656/step Wall: 24215.1, 0.00258656/step, 0.562578 hours remaining, 206.570312 MB of memory in use. ENERGY: 9217000 592.0944 1778.3437 1705.8069 97.3241 -212073.0041 18312.6644 0.0000 0.0000 34754.0178 -154832.7529 301.4049 -189586.7706 -154734.7370 299.6819 157.0232 188.2167 562587.0384 -2.6523 -2.7146 PRESSURE: 9218000 -62.3084 100.604 147.051 100.605 187.601 -13.4003 147.048 -13.3995 -61.8084 GPRESSURE: 9218000 28.5051 92.038 212.208 84.1513 193.67 98.1629 30.7739 4.34845 -54.3591 PRESSAVG: 9218000 -27.8613 11.7398 -25.5447 11.7399 24.7118 -1.38162 -25.5447 -1.38165 24.7554 GPRESSAVG: 9218000 -28.0654 12.1614 -25.3674 11.5701 24.6007 -1.19554 -25.4914 -1.82579 24.6574 TIMING: 9218000 CPU: 24217.7, 0.00257797/step Wall: 24217.7, 0.00257797/step, 0.559992 hours remaining, 206.773438 MB of memory in use. ENERGY: 9218000 617.9956 1746.5430 1724.3519 120.8056 -212680.1071 18500.6970 0.0000 0.0000 34580.5035 -155389.2106 299.9001 -189969.7141 -155306.6649 299.8310 21.1613 55.9387 561266.0146 7.2020 7.0642 PRESSURE: 9219000 161.963 -161.665 191.643 -161.665 311.57 118.083 191.643 118.082 97.5168 GPRESSURE: 9219000 195.107 -126.64 145.562 -136.186 328.068 39.3801 165.448 100.575 155.343 PRESSAVG: 9219000 -34.5263 13.7657 3.99982 13.7657 39.0467 -13.8691 3.99982 -13.8692 -7.34823 GPRESSAVG: 9219000 -34.8496 13.738 3.40897 13.5061 38.8223 -13.9512 4.13056 -13.6585 -6.7649 TIMING: 9219000 CPU: 24220.3, 0.00257702/step Wall: 24220.3, 0.00257702/step, 0.55907 hours remaining, 206.773438 MB of memory in use. ENERGY: 9219000 569.3269 1797.8048 1710.0601 103.3409 -212137.1875 18380.0490 0.0000 0.0000 34504.7005 -155071.9054 299.2427 -189576.6059 -154984.7927 299.6073 190.3499 226.1727 560403.1288 -0.9426 -0.9307 PRESSURE: 9220000 -93.658 -61.3639 -11.261 -61.3639 -24.4768 -58.7074 -11.2601 -58.7086 36.1615 GPRESSURE: 9220000 -67.1044 28.6909 -95.975 -46.1681 -3.67096 -34.7104 -7.66897 -144.31 98.4865 PRESSAVG: 9220000 20.7246 8.0582 -7.07004 8.05817 -26.2116 -21.6546 -7.07006 -21.6546 -4.64223 GPRESSAVG: 9220000 20.7529 8.13523 -6.91106 8.28335 -26.1085 -21.3177 -6.74539 -21.7842 -4.71839 TIMING: 9220000 CPU: 24222.9, 0.00257762/step Wall: 24222.9, 0.00257762/step, 0.558484 hours remaining, 206.773438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9220000 616.0818 1832.0974 1727.7049 108.5472 -212370.1815 18289.3127 0.0000 0.0000 34600.8527 -155195.5848 300.0765 -189796.4375 -155102.9152 300.4907 -27.3244 9.2371 561572.4569 -3.3764 -3.3580 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9220000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9220000 WRITING COORDINATES TO RESTART FILE AT STEP 9220000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9220000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 24226.8 LDB: ============== END OF LOAD BALANCING =============== 24226.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24226.9 LDB: ============= START OF LOAD BALANCING ============== 24227.1 LDB: Largest compute 5839 load 0.021363 is 17.8% of average load 0.119696 LDB: Average compute 0.001331 is 1.1% of average load 0.119696 LDB: TIME 24227.1 LOAD: AVG 0.119696 MAX 0.166253 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.84 MB LDB: TIME 24227.1 LOAD: AVG 0.119696 MAX 0.166253 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.859 MB LDB: TIME 24227.1 LOAD: AVG 0.119696 MAX 0.166253 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.859 MB LDB: ============== END OF LOAD BALANCING =============== 24227.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24227.1 PRESSURE: 9221000 -255.014 -24.1937 173.549 -24.1955 4.72724 41.3879 173.55 41.3885 -89.9703 GPRESSURE: 9221000 -253.529 -18.1404 90.464 -34.4648 55.3102 33.0593 113.08 52.1933 -49.3115 PRESSAVG: 9221000 25.3606 10.4509 0.916989 10.4508 -5.32111 -4.16258 0.916966 -4.16255 1.58289 GPRESSAVG: 9221000 25.3344 9.78158 1.05251 10.8134 -5.10972 -4.32557 0.699549 -4.45375 1.41897 TIMING: 9221000 CPU: 24225.5, 0.00265394/step Wall: 24225.5, 0.00265394/step, 0.574283 hours remaining, 207.617188 MB of memory in use. ENERGY: 9221000 580.5265 1771.7452 1733.4391 102.2581 -211990.9805 18050.2189 0.0000 0.0000 34522.1739 -155230.6187 299.3942 -189752.7927 -155131.6619 299.7219 -113.4190 -82.5101 560835.5293 7.2075 7.2145 PRESSURE: 9222000 -34.6184 3.19337 0.677178 3.19373 -152.393 -138.037 0.677368 -138.037 -39.0323 GPRESSURE: 9222000 -37.232 38.7548 -19.9706 -46.9937 -89.6314 -67.7217 -43.3012 -133.41 -4.36444 PRESSAVG: 9222000 28.4142 1.52677 -10.6815 1.52678 5.97147 1.37892 -10.6815 1.37886 -27.4387 GPRESSAVG: 9222000 28.6686 1.80586 -10.6023 1.51093 5.47812 1.75705 -10.7696 1.32874 -27.3067 TIMING: 9222000 CPU: 24228.1, 0.00257704/step Wall: 24228.1, 0.00257704/step, 0.556926 hours remaining, 207.761719 MB of memory in use. ENERGY: 9222000 618.0942 1792.2161 1700.5007 92.3400 -212248.6336 18133.6810 0.0000 0.0000 34256.3711 -155655.4305 297.0890 -189911.8016 -155566.9582 299.3480 -75.3479 -43.7426 560895.1216 2.3157 2.2800 PRESSURE: 9223000 -176.829 -50.4892 -112.355 -50.4904 -103.999 85.476 -112.356 85.4748 168.683 GPRESSURE: 9223000 -115.55 -81.1477 -60.7303 -61.9393 -55.9256 75.2838 -133.72 79.9504 155.407 PRESSAVG: 9223000 -18.8255 -21.3715 -19.5429 -21.3716 4.04087 -2.37046 -19.5429 -2.37046 25.6204 GPRESSAVG: 9223000 -18.9009 -21.315 -19.571 -21.6976 4.21696 -2.57771 -19.4203 -2.29635 25.4743 TIMING: 9223000 CPU: 24230.7, 0.0025751/step Wall: 24230.7, 0.0025751/step, 0.555793 hours remaining, 207.761719 MB of memory in use. ENERGY: 9223000 592.9913 1828.6488 1722.8128 116.2669 -212068.1042 17989.0559 0.0000 0.0000 34479.7677 -155338.5609 299.0264 -189818.3285 -155238.7563 298.7321 -37.3818 -5.3561 559940.8359 3.6119 3.5968 PRESSURE: 9224000 -164.413 -74.5084 89.3781 -74.509 -86.4875 -68.3099 89.3786 -68.3092 -206.092 GPRESSURE: 9224000 -114.218 -2.10697 118.677 -141.202 -107.83 -103.448 76.2656 -52.3003 -137.962 PRESSAVG: 9224000 -6.88715 9.91075 17.6397 9.91071 3.30035 19.0628 17.6397 19.0628 -9.38739 GPRESSAVG: 9224000 -7.20185 9.97589 17.2546 9.8139 3.59149 18.9783 17.5391 19.5456 -9.47792 TIMING: 9224000 CPU: 24233.2, 0.00258149/step Wall: 24233.2, 0.00258149/step, 0.556455 hours remaining, 207.761719 MB of memory in use. ENERGY: 9224000 596.7664 1798.3124 1744.3936 100.5887 -212115.3843 18184.6117 0.0000 0.0000 34675.8871 -155014.8243 300.7273 -189690.7114 -154924.0685 300.2547 -152.3308 -120.0033 562967.9106 -4.3247 -4.3628 LDB: ============= START OF LOAD BALANCING ============== 24237.2 LDB: ============== END OF LOAD BALANCING =============== 24237.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24237.2 LDB: ============= START OF LOAD BALANCING ============== 24237.4 LDB: Largest compute 5839 load 0.020763 is 17.4% of average load 0.119656 LDB: Average compute 0.001331 is 1.1% of average load 0.119656 LDB: TIME 24237.4 LOAD: AVG 0.119656 MAX 0.166847 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.359 MB LDB: TIME 24237.4 LOAD: AVG 0.119656 MAX 0.166847 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.398 MB LDB: TIME 24237.4 LOAD: AVG 0.119656 MAX 0.166847 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.398 MB LDB: ============== END OF LOAD BALANCING =============== 24237.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24237.4 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9225000 WRITING COORDINATES TO RESTART FILE AT STEP 9225000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9225000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9225000 155.129 -5.95263 -70.9201 -5.95364 -77.5579 -71.7447 -70.9206 -71.7437 33.4204 GPRESSURE: 9225000 196.772 -97.1952 -44.7365 -41.7897 -46.7605 9.39558 -125.185 20.5497 72.6766 PRESSAVG: 9225000 19.4687 16.4761 7.67811 16.4761 -18.4246 -12.7777 7.67816 -12.7776 -1.1959 GPRESSAVG: 9225000 19.3372 16.2656 7.67259 16.478 -18.636 -12.7937 7.32745 -12.8698 -0.941529 TIMING: 9225000 CPU: 24235.9, 0.00261422/step Wall: 24235.9, 0.00261422/step, 0.562783 hours remaining, 207.894531 MB of memory in use. ENERGY: 9225000 610.8947 1788.3330 1727.2051 116.6328 -212579.5999 18410.8710 0.0000 0.0000 34809.5623 -155116.1010 301.8866 -189925.6633 -155021.7931 300.1236 36.9973 74.2293 561133.4477 -0.0506 -0.0801 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9225000 PRESSURE: 9226000 37.8004 -29.5717 -36.3388 -29.5734 -39.9304 169.086 -36.3383 169.086 62.269 GPRESSURE: 9226000 94.5799 42.0439 -3.31391 -25.2441 -41.0907 120.363 -28.7196 177.699 110.578 PRESSAVG: 9226000 -14.0856 3.96239 16.0302 3.96239 18.0778 10.459 16.0302 10.459 -17.708 GPRESSAVG: 9226000 -14.1061 4.38446 15.8066 3.45831 18.557 10.3993 16.0997 10.633 -18.2533 TIMING: 9226000 CPU: 24238.5, 0.00258996/step Wall: 24238.5, 0.00258996/step, 0.556841 hours remaining, 207.894531 MB of memory in use. ENERGY: 9226000 598.5911 1775.0366 1743.1336 98.6184 -211964.3510 18141.4882 0.0000 0.0000 34411.3338 -155196.1493 298.4329 -189607.4831 -155101.2417 300.1992 20.0463 54.6892 562099.7546 -4.5720 -4.6008 PRESSURE: 9227000 -325.369 -18.5262 12.6124 -18.5249 -244.157 -163.367 12.6125 -163.367 -264.664 GPRESSURE: 9227000 -248.245 28.715 -3.37675 -47.1107 -210.195 -117.613 3.98409 -162.722 -278.698 PRESSAVG: 9227000 -10.0594 3.16639 -9.67139 3.16637 36.8983 6.93829 -9.67139 6.93827 -10.3907 GPRESSAVG: 9227000 -9.92665 2.97284 -9.34742 3.51728 36.8593 7.05063 -10.4578 6.73348 -10.3642 TIMING: 9227000 CPU: 24241, 0.00258406/step Wall: 24241, 0.00258406/step, 0.554854 hours remaining, 207.894531 MB of memory in use. ENERGY: 9227000 654.5479 1788.3922 1732.7505 95.3202 -211999.0038 17757.3838 0.0000 0.0000 34661.6397 -155308.9696 300.6037 -189970.6092 -155214.9977 299.1233 -278.0633 -245.7124 562266.6390 5.4827 5.5228 PRESSURE: 9228000 -4.49447 123.562 -86.8545 123.562 -133.011 -18.386 -86.8533 -18.3862 -180.138 GPRESSURE: 9228000 6.04136 107.333 -85.7181 86.9195 -108.224 -13.3671 -63.9724 -18.695 -103.415 PRESSAVG: 9228000 -10.4396 23.2209 -59.3543 23.2209 3.61702 -18.4469 -59.3543 -18.4469 1.68549 GPRESSAVG: 9228000 -10.462 23.2836 -59.1503 23.1302 3.6704 -18.3714 -58.9929 -18.4439 1.57405 TIMING: 9228000 CPU: 24243.6, 0.00257428/step Wall: 24243.6, 0.00257428/step, 0.552041 hours remaining, 207.894531 MB of memory in use. ENERGY: 9228000 591.0597 1786.9767 1698.9041 101.6203 -211527.7045 17854.5067 0.0000 0.0000 34303.4725 -155191.1646 297.4975 -189494.6371 -155103.8660 299.4929 -105.8812 -68.5326 561386.1009 -1.7124 -1.7392 LDB: ============= START OF LOAD BALANCING ============== 24247.5 LDB: ============== END OF LOAD BALANCING =============== 24247.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24247.5 LDB: ============= START OF LOAD BALANCING ============== 24247.8 LDB: Largest compute 5839 load 0.020824 is 17.4% of average load 0.119704 LDB: Average compute 0.001338 is 1.1% of average load 0.119704 LDB: TIME 24247.8 LOAD: AVG 0.119704 MAX 0.167357 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.273 MB LDB: TIME 24247.8 LOAD: AVG 0.119704 MAX 0.167357 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.273 MB LDB: TIME 24247.8 LOAD: AVG 0.119704 MAX 0.167357 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.273 MB LDB: ============== END OF LOAD BALANCING =============== 24247.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24247.8 PRESSURE: 9229000 -523.163 49.8493 70.1122 49.8487 -244.291 90.2679 70.1127 90.2678 -279.292 GPRESSURE: 9229000 -495.587 25.4692 65.1269 17.8916 -182.149 48.3453 62.4137 215.411 -254.955 PRESSAVG: 9229000 17.0836 12.9221 -8.90154 12.9221 37.5048 21.8971 -8.90156 21.8971 -38.6999 GPRESSAVG: 9229000 17.1716 13.2964 -9.23714 12.8051 37.6331 21.461 -8.8423 22.4484 -38.966 TIMING: 9229000 CPU: 24246.2, 0.00258609/step Wall: 24246.2, 0.00258609/step, 0.553854 hours remaining, 209.746094 MB of memory in use. ENERGY: 9229000 577.4240 1833.7286 1693.3250 104.1630 -211495.1262 17661.4384 0.0000 0.0000 34511.4121 -155113.6351 299.3009 -189625.0473 -155015.7562 299.9860 -348.9153 -310.8969 564996.1448 5.2962 5.2796 PRESSURE: 9230000 -141.771 -36.0026 34.0919 -36.004 -101.305 27.1579 34.091 27.1576 -36.451 GPRESSURE: 9230000 -83.5727 -15.0878 38.3966 2.23126 -63.2191 69.133 70.4114 -37.8007 -35.0821 PRESSAVG: 9230000 33.6443 -18.2524 21.5185 -18.2524 -2.4505 9.50968 21.5184 9.50962 -18.2819 GPRESSAVG: 9230000 33.5845 -18.8036 21.368 -18.3132 -2.59716 9.65473 21.636 9.29716 -18.0458 TIMING: 9230000 CPU: 24248.8, 0.00256521/step Wall: 24248.8, 0.00256521/step, 0.548671 hours remaining, 210.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9230000 602.8597 1799.2638 1724.7706 100.7872 -212210.2846 18066.3885 0.0000 0.0000 34583.9252 -155332.2897 299.9297 -189916.2149 -155237.4971 299.0979 -93.1756 -60.6246 562722.2797 4.3040 4.3138 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9230000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9230000 WRITING COORDINATES TO RESTART FILE AT STEP 9230000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9230000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9231000 -32.2458 -77.2271 21.9073 -77.2266 -128.115 -174.6 21.9066 -174.6 -274.18 GPRESSURE: 9231000 -2.11934 -102.763 50.4268 -71.7564 -93.6465 -170.566 -31.4431 -147.539 -245.056 PRESSAVG: 9231000 -15.6834 -16.5691 31.8617 -16.5691 -13.4471 -10.166 31.8617 -10.1661 28.6258 GPRESSAVG: 9231000 -15.7419 -16.762 32.032 -16.6917 -13.3547 -10.1354 31.9652 -10.0897 28.7187 TIMING: 9231000 CPU: 24251.4, 0.00266419/step Wall: 24251.4, 0.00266419/step, 0.569101 hours remaining, 210.316406 MB of memory in use. ENERGY: 9231000 598.3718 1753.6007 1734.7940 91.2104 -212103.6388 18009.9964 0.0000 0.0000 34384.8115 -155530.8541 298.2029 -189915.6656 -155439.5683 298.4945 -144.8471 -113.6073 562324.7207 -0.1683 -0.1260 PRESSURE: 9232000 -111.943 103.06 -24.7603 103.06 -89.1391 -1.98065 -24.7593 -1.98146 -239.987 GPRESSURE: 9232000 -129.159 159.494 -63.2508 109.562 -33.5455 -54.5991 -25.4378 -52.5749 -192.574 PRESSAVG: 9232000 3.09453 1.86004 -17.3926 1.86005 15.2414 -21.9147 -17.3926 -21.9147 -5.31169 GPRESSAVG: 9232000 2.79763 2.24431 -17.739 2.31126 15.2469 -21.5985 -17.4985 -22.5141 -5.26677 TIMING: 9232000 CPU: 24254, 0.00257062/step Wall: 24254, 0.00257062/step, 0.548398 hours remaining, 210.316406 MB of memory in use. ENERGY: 9232000 595.5235 1779.1174 1697.5039 105.8674 -212338.6500 18116.3933 0.0000 0.0000 34589.4044 -155454.8401 299.9773 -190044.2445 -155364.2957 298.9626 -147.0232 -118.4261 560911.0015 4.3414 4.2592 LDB: ============= START OF LOAD BALANCING ============== 24257.9 LDB: ============== END OF LOAD BALANCING =============== 24257.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24257.9 LDB: ============= START OF LOAD BALANCING ============== 24258.2 LDB: Largest compute 5829 load 0.019725 is 16.5% of average load 0.119746 LDB: Average compute 0.001334 is 1.1% of average load 0.119746 LDB: TIME 24258.2 LOAD: AVG 0.119746 MAX 0.166437 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.672 MB LDB: TIME 24258.2 LOAD: AVG 0.119746 MAX 0.166437 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.875 MB LDB: TIME 24258.2 LOAD: AVG 0.119746 MAX 0.166437 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.875 MB LDB: ============== END OF LOAD BALANCING =============== 24258.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24258.2 PRESSURE: 9233000 -145.507 6.41108 -65.1242 6.40954 119.567 90.7573 -65.1247 90.7573 14.4353 GPRESSURE: 9233000 -122.916 22.321 -27.9597 -126.172 172.518 135.869 -87.2302 66.2751 49.4981 PRESSAVG: 9233000 19.4439 0.615658 -6.6551 0.615663 1.44351 -26.0519 -6.65517 -26.0519 -1.78109 GPRESSAVG: 9233000 19.7052 0.586068 -6.50394 0.177064 1.43155 -26.2835 -7.25288 -25.9802 -2.21328 TIMING: 9233000 CPU: 24256.6, 0.00258972/step Wall: 24256.6, 0.00258972/step, 0.551754 hours remaining, 207.566406 MB of memory in use. ENERGY: 9233000 558.1771 1757.4928 1700.0260 95.3656 -212545.9988 18373.0718 0.0000 0.0000 34545.1085 -155516.7570 299.5931 -190061.8655 -155416.9420 298.8964 -3.8348 33.0332 560431.8533 6.3688 6.3078 PRESSURE: 9234000 -103.602 168.144 -138.716 168.143 208.281 73.7165 -138.717 73.7163 16.5621 GPRESSURE: 9234000 -80.0669 88.4561 -145.355 218.957 257.495 79.9936 -124.861 146.272 51.0268 PRESSAVG: 9234000 16.0705 15.7172 -21.4637 15.7173 -39.2034 -11.4463 -21.4637 -11.4463 24.357 GPRESSAVG: 9234000 15.5693 16.0493 -21.2794 15.8766 -39.2685 -11.1384 -21.5726 -11.6249 24.984 TIMING: 9234000 CPU: 24259.2, 0.00257118/step Wall: 24259.2, 0.00257118/step, 0.54709 hours remaining, 207.808594 MB of memory in use. ENERGY: 9234000 624.0786 1822.6778 1704.2197 88.1763 -212290.2358 18301.0745 0.0000 0.0000 34576.5438 -155173.4651 299.8657 -189750.0090 -155079.5166 299.3710 40.4134 76.1515 562507.2253 0.4080 0.4283 PRESSURE: 9235000 -64.6595 159.381 -21.6211 159.381 195.296 103.42 -21.6213 103.42 -89.8785 GPRESSURE: 9235000 16.323 63.9941 -111.831 215.814 210.692 96.7036 90.7743 64.4662 -92.9533 PRESSAVG: 9235000 6.48096 21.1961 -2.01357 21.1961 8.37076 12.7774 -2.01357 12.7774 -2.88882 GPRESSAVG: 9235000 6.66101 21.0893 -2.47993 21.0955 8.33704 12.7748 -1.81554 12.3596 -2.91103 TIMING: 9235000 CPU: 24261.7, 0.00257054/step Wall: 24261.7, 0.00257054/step, 0.54624 hours remaining, 207.808594 MB of memory in use. ENERGY: 9235000 599.0047 1776.1361 1741.6132 107.4343 -212256.4180 18254.6759 0.0000 0.0000 34392.6881 -155384.8657 298.2712 -189777.5538 -155291.8564 299.4375 13.5861 44.6871 562944.1847 3.9876 4.0290 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9235000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9235000 WRITING COORDINATES TO RESTART FILE AT STEP 9235000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9235000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9236000 -125.974 165.43 -114.799 165.43 -7.5955 -22.9993 -114.799 -23.0005 -158.062 GPRESSURE: 9236000 -45.2549 193.315 -54.0987 135.26 -0.96842 -6.19475 -136.313 44.4282 -150.659 PRESSAVG: 9236000 7.10395 16.0607 0.103004 16.0607 4.52721 19.6398 0.103003 19.6397 -22.6521 GPRESSAVG: 9236000 7.06571 16.1842 0.0582687 16.3539 4.53857 19.4179 0.1601 20.4295 -22.7554 TIMING: 9236000 CPU: 24264.3, 0.00260267/step Wall: 24264.3, 0.00260267/step, 0.552345 hours remaining, 207.808594 MB of memory in use. ENERGY: 9236000 600.6088 1757.4243 1742.4593 115.5142 -212242.5072 18175.8274 0.0000 0.0000 34327.4551 -155523.2180 297.7055 -189850.6731 -155433.2104 298.8636 -97.2103 -65.6274 563363.0882 -3.6736 -3.7170 LDB: ============= START OF LOAD BALANCING ============== 24268.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 24268.3 LDB: =============== DONE WITH MIGRATION ================ 24268.3 LDB: ============= START OF LOAD BALANCING ============== 24268.5 LDB: Largest compute 5839 load 0.019834 is 16.6% of average load 0.119751 LDB: Average compute 0.001342 is 1.1% of average load 0.119751 LDB: TIME 24268.5 LOAD: AVG 0.119751 MAX 0.166978 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.922 MB LDB: TIME 24268.5 LOAD: AVG 0.119751 MAX 0.166978 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.996 MB LDB: TIME 24268.5 LOAD: AVG 0.119751 MAX 0.166978 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.996 MB LDB: ============== END OF LOAD BALANCING =============== 24268.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24268.5 PRESSURE: 9237000 56.797 16.459 -100.121 16.4591 86.6673 -70.6446 -100.121 -70.644 168.561 GPRESSURE: 9237000 79.5473 1.90339 -86.0003 66.069 108.394 -23.8074 -41.9689 -51.3483 223.364 PRESSAVG: 9237000 -5.42892 0.514179 1.44534 0.514143 7.81797 23.1338 1.44529 23.1338 -0.117645 GPRESSAVG: 9237000 -5.48958 0.405133 1.52322 0.335596 7.67955 23.5801 1.4906 23.1347 -0.0806109 TIMING: 9237000 CPU: 24266.9, 0.00258311/step Wall: 24266.9, 0.00258311/step, 0.547476 hours remaining, 208.476562 MB of memory in use. ENERGY: 9237000 598.7931 1839.4024 1712.3278 105.8925 -212289.9609 18362.4469 0.0000 0.0000 34575.7890 -155095.3092 299.8592 -189671.0982 -155000.0187 299.7668 104.0086 137.1019 561955.6780 0.7571 0.7031 PRESSURE: 9238000 58.0207 -167.866 -93.7991 -167.867 129.85 -54.0296 -93.799 -54.0301 -160.508 GPRESSURE: 9238000 128.389 -158.237 -173.934 -209.621 132.211 -72.1066 -58.0601 -11.314 -132.989 PRESSAVG: 9238000 -21.1546 14.5516 -11.2863 14.5516 25.6012 12.4748 -11.2863 12.4749 3.26999 GPRESSAVG: 9238000 -21.3448 14.3808 -11.5926 14.6956 25.4884 12.275 -11.3078 12.3124 3.31078 TIMING: 9238000 CPU: 24269.5, 0.00258442/step Wall: 24269.5, 0.00258442/step, 0.547035 hours remaining, 208.746094 MB of memory in use. ENERGY: 9238000 600.3280 1800.9484 1710.7266 95.5784 -212358.7743 18300.0329 0.0000 0.0000 34464.3305 -155386.8296 298.8925 -189851.1601 -155295.5552 299.6807 9.1210 42.5368 562339.4579 2.5722 2.4848 PRESSURE: 9239000 233.55 3.24935 -182.656 3.24904 14.5341 8.42055 -182.656 8.42113 10.3384 GPRESSURE: 9239000 246.674 111.392 -146.459 -9.00055 57.3991 95.6378 -174.166 -49.6546 53.0686 PRESSAVG: 9239000 -5.40711 8.6329 2.15328 8.63293 -20.3748 -2.07204 2.15329 -2.07202 38.4441 GPRESSAVG: 9239000 -5.43019 8.7116 1.95471 8.64426 -20.2641 -2.02414 2.42317 -1.7863 38.4608 TIMING: 9239000 CPU: 24272.1, 0.00259226/step Wall: 24272.1, 0.00259226/step, 0.547975 hours remaining, 208.746094 MB of memory in use. ENERGY: 9239000 592.6654 1751.3496 1753.3512 98.6163 -212648.9668 18408.1445 0.0000 0.0000 34580.8374 -155464.0024 299.9030 -190044.8398 -155364.3909 299.4211 86.1408 119.0473 562649.7507 4.2207 4.2555 PRESSURE: 9240000 -141.679 104.146 46.668 104.147 -160.745 -4.27627 46.668 -4.2739 -126.701 GPRESSURE: 9240000 -126.612 108.565 67.0309 121.232 -85.7557 3.18854 10.7421 3.38516 -117.665 PRESSAVG: 9240000 10.6321 -2.14667 -20.1804 -2.14669 -25.3363 -4.63037 -20.1804 -4.63035 7.3843 GPRESSAVG: 9240000 10.8164 -1.89892 -19.76 -2.51182 -25.3231 -4.5919 -20.378 -4.84523 7.3848 TIMING: 9240000 CPU: 24274.7, 0.00259423/step Wall: 24274.7, 0.00259423/step, 0.54767 hours remaining, 208.746094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9240000 593.3873 1783.1842 1710.6336 100.2157 -212043.0160 17928.7198 0.0000 0.0000 34345.7203 -155581.1552 297.8639 -189926.8755 -155487.1750 298.9034 -143.0413 -110.0110 561093.1813 -2.4400 -2.3740 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9240000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9240000 WRITING COORDINATES TO RESTART FILE AT STEP 9240000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9240000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 24278.6 LDB: ============== END OF LOAD BALANCING =============== 24278.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24278.6 LDB: ============= START OF LOAD BALANCING ============== 24278.9 LDB: Largest compute 5839 load 0.019821 is 16.6% of average load 0.119662 LDB: Average compute 0.001339 is 1.1% of average load 0.119662 LDB: TIME 24278.9 LOAD: AVG 0.119662 MAX 0.166772 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.148 MB LDB: TIME 24278.9 LOAD: AVG 0.119662 MAX 0.166772 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.352 MB LDB: TIME 24278.9 LOAD: AVG 0.119662 MAX 0.166772 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.352 MB LDB: ============== END OF LOAD BALANCING =============== 24278.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24278.9 PRESSURE: 9241000 16.3726 204.925 19.1548 204.924 -79.8135 -127.222 19.1557 -127.223 -186.577 GPRESSURE: 9241000 29.5229 116.941 15.7459 201.592 -38.8373 -77.9572 -32.7295 -214.557 -140.594 PRESSAVG: 9241000 -3.47469 16.7826 2.90517 16.7826 26.6877 6.852 2.90518 6.85195 3.03359 GPRESSAVG: 9241000 -3.57585 16.4642 2.54627 16.7537 26.7831 6.84666 2.80792 6.78171 3.18452 TIMING: 9241000 CPU: 24277.3, 0.00262052/step Wall: 24277.3, 0.00262052/step, 0.552493 hours remaining, 208.363281 MB of memory in use. ENERGY: 9241000 610.5349 1804.5407 1697.8397 100.4071 -212274.7616 18258.9099 0.0000 0.0000 34387.4288 -155415.1007 298.2256 -189802.5294 -155323.6588 298.9714 -83.3393 -49.9695 562724.5849 8.7489 8.7973 PRESSURE: 9242000 -109.822 -19.1715 142.317 -19.1714 68.5157 -56.6385 142.318 -56.637 139.406 GPRESSURE: 9242000 -44.2036 -123.954 69.2895 -39.5207 77.5379 -73.5273 129.318 -86.7799 165.292 PRESSAVG: 9242000 -24.6858 -37.5544 -10.6323 -37.5544 17.1375 -15.7633 -10.6322 -15.7633 5.98203 GPRESSAVG: 9242000 -24.7235 -37.1155 -10.3765 -37.435 17.332 -16.0854 -10.3934 -15.7627 5.94208 TIMING: 9242000 CPU: 24279.9, 0.00258679/step Wall: 24279.9, 0.00258679/step, 0.544662 hours remaining, 208.566406 MB of memory in use. ENERGY: 9242000 595.5757 1833.2021 1700.5891 102.0221 -212529.5901 18396.1087 0.0000 0.0000 34397.8209 -155504.2714 298.3157 -189902.0923 -155405.8373 298.8183 32.6998 66.2087 562620.5814 -0.5221 -0.4831 PRESSURE: 9243000 128.764 164.021 -49.2835 164.021 -21.5247 72.8724 -49.2832 72.8708 -104.949 GPRESSURE: 9243000 135.025 191.506 103.431 253.8 -7.71109 -8.72028 -121.779 116.731 -20.0809 PRESSAVG: 9243000 13.3647 28.8798 -15.3107 28.8798 -10.6667 -2.62301 -15.3107 -2.62297 1.03236 GPRESSAVG: 9243000 13.4766 28.3297 -15.6268 29.2297 -10.6659 -2.75263 -14.7179 -2.40702 0.857342 TIMING: 9243000 CPU: 24282.5, 0.00258119/step Wall: 24282.5, 0.00258119/step, 0.542768 hours remaining, 208.566406 MB of memory in use. ENERGY: 9243000 565.1282 1803.9292 1728.5041 104.1126 -212186.7966 18230.0534 0.0000 0.0000 34036.7943 -155718.2748 295.1847 -189755.0691 -155620.4869 298.7640 0.7636 35.7443 562999.3623 1.2435 1.2227 PRESSURE: 9244000 -112.261 30.9262 142.227 30.9264 1.87011 18.312 142.226 18.3114 170.963 GPRESSURE: 9244000 -77.9373 49.6014 12.2509 37.7995 20.9297 -80.0495 188.677 75.3903 212.312 PRESSAVG: 9244000 7.62333 -1.66319 -18.7243 -1.66317 3.57948 16.2087 -18.7244 16.2086 -13.2225 GPRESSAVG: 9244000 7.44026 -0.682667 -18.276 -1.93831 3.45361 16.4665 -19.4555 16.3378 -13.0573 TIMING: 9244000 CPU: 24285.1, 0.00258617/step Wall: 24285.1, 0.00258617/step, 0.543097 hours remaining, 208.566406 MB of memory in use. ENERGY: 9244000 622.8821 1686.3410 1761.1188 110.2451 -212662.5112 18555.6183 0.0000 0.0000 34524.5833 -155401.7226 299.4151 -189926.3059 -155305.4959 298.2643 20.1909 51.7683 561650.6656 -0.6732 -0.7211 LDB: ============= START OF LOAD BALANCING ============== 24289 LDB: ============== END OF LOAD BALANCING =============== 24289 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24289 LDB: ============= START OF LOAD BALANCING ============== 24289.2 LDB: Largest compute 5829 load 0.020811 is 17.4% of average load 0.119647 LDB: Average compute 0.001336 is 1.1% of average load 0.119647 LDB: TIME 24289.2 LOAD: AVG 0.119647 MAX 0.170448 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.641 MB LDB: TIME 24289.2 LOAD: AVG 0.119647 MAX 0.170448 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.641 MB LDB: TIME 24289.2 LOAD: AVG 0.119647 MAX 0.170448 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.641 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24289.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24289.3 PRESSURE: 9245000 -126.221 -18.3467 -70.6374 -18.3462 -55.9247 -101.554 -70.6368 -101.557 48.3868 GPRESSURE: 9245000 -96.2657 -0.250754 -178.456 -64.3608 -13.0908 -42.4526 -77.3564 -146.876 72.0961 PRESSAVG: 9245000 -9.00915 -25.5011 -43.2841 -25.5011 6.80564 -9.27244 -43.2841 -9.27246 15.2374 GPRESSAVG: 9245000 -8.79805 -25.5698 -43.7439 -25.3053 6.70748 -9.10166 -43.0943 -9.54973 15.2803 TIMING: 9245000 CPU: 24287.7, 0.00259341/step Wall: 24287.7, 0.00259341/step, 0.543895 hours remaining, 208.328125 MB of memory in use. ENERGY: 9245000 623.7859 1785.2855 1710.4193 96.6468 -212404.2952 18295.9216 0.0000 0.0000 34280.1901 -155612.0460 297.2956 -189892.2361 -155528.5804 298.8121 -44.5864 -12.4201 562017.5333 4.3446 4.3966 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9245000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9245000 WRITING COORDINATES TO RESTART FILE AT STEP 9245000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9245000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9246000 -8.25657 -22.9624 -69.3297 -22.9627 6.87284 50.2372 -69.3296 50.2366 -5.63385 GPRESSURE: 9246000 60.3865 46.8312 -73.6853 -91.5109 25.1215 42.0926 83.1994 9.47294 18.2506 PRESSAVG: 9246000 10.5477 12.7347 -10.7967 12.7347 11.8263 -18.7719 -10.7967 -18.7719 -31.3373 GPRESSAVG: 9246000 10.5691 12.6996 -10.4703 12.5888 12.0063 -18.7897 -10.7304 -18.9506 -31.6213 TIMING: 9246000 CPU: 24290.3, 0.00264631/step Wall: 24290.3, 0.00264631/step, 0.554254 hours remaining, 208.656250 MB of memory in use. ENERGY: 9246000 590.8333 1806.1054 1697.7662 101.4828 -212305.2232 18208.7959 0.0000 0.0000 34503.0337 -155397.2060 299.2282 -189900.2397 -155300.3085 298.5249 -2.3392 34.5862 560523.3149 -2.9878 -3.0153 PRESSURE: 9247000 -135.938 -212.14 -88.1981 -212.14 -148.359 -70.6901 -88.1978 -70.69 -186.545 GPRESSURE: 9247000 -152.709 -224.148 -65.1152 -334.382 -109.435 -40.0023 -40.0719 -57.7917 -107.125 PRESSAVG: 9247000 -17.6844 -18.8605 -11.0513 -18.8605 37.4212 -65.0035 -11.0513 -65.0035 -11.5743 GPRESSAVG: 9247000 -17.7164 -18.8245 -11.3832 -19.0233 37.3522 -64.4362 -11.2876 -64.8624 -11.334 TIMING: 9247000 CPU: 24292.9, 0.0025741/step Wall: 24292.9, 0.0025741/step, 0.538417 hours remaining, 208.656250 MB of memory in use. ENERGY: 9247000 621.3917 1799.1784 1705.4520 101.9030 -212111.0503 17976.4539 0.0000 0.0000 34331.9585 -155574.7127 297.7445 -189906.6712 -155481.4143 298.7680 -156.9474 -123.0894 562670.8584 2.7208 2.7673 PRESSURE: 9248000 -161.718 -52.228 53.7442 -52.229 179.938 -66.4576 53.7436 -66.4576 90.5706 GPRESSURE: 9248000 -99.7795 -63.2253 17.7285 -27.2139 209.676 -79.2902 44.6207 -42.0761 94.4836 PRESSAVG: 9248000 -9.65064 -6.76536 -10.2324 -6.76534 15.7029 -4.53595 -10.2324 -4.53598 6.73102 GPRESSAVG: 9248000 -9.87946 -7.14539 -10.1823 -6.78932 15.6146 -5.28989 -9.99294 -4.33121 7.14233 TIMING: 9248000 CPU: 24295.4, 0.00257781/step Wall: 24295.4, 0.00257781/step, 0.538475 hours remaining, 208.656250 MB of memory in use. ENERGY: 9248000 574.9749 1816.9255 1705.4517 109.3381 -212391.1319 18293.1526 0.0000 0.0000 34469.6441 -155421.6450 298.9386 -189891.2891 -155340.9493 298.5999 36.2636 68.1268 562069.0425 4.2611 4.2925 LDB: ============= START OF LOAD BALANCING ============== 24299.4 LDB: ============== END OF LOAD BALANCING =============== 24299.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24299.4 LDB: ============= START OF LOAD BALANCING ============== 24299.6 LDB: Largest compute 5829 load 0.020241 is 16.9% of average load 0.119759 LDB: Average compute 0.001336 is 1.1% of average load 0.119759 LDB: TIME 24299.6 LOAD: AVG 0.119759 MAX 0.167063 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.328 MB LDB: TIME 24299.6 LOAD: AVG 0.119759 MAX 0.167063 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.328 MB LDB: TIME 24299.6 LOAD: AVG 0.119759 MAX 0.167063 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.328 MB LDB: ============== END OF LOAD BALANCING =============== 24299.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24299.6 PRESSURE: 9249000 -110.513 55.8342 -128.698 55.834 315.035 -19.6577 -128.699 -19.6569 165.903 GPRESSURE: 9249000 -55.6053 -6.65488 -13.3259 91.8414 363.794 -69.0533 -184.684 -52.6648 166.291 PRESSAVG: 9249000 -21.8439 22.6681 -16.9749 22.6681 1.93523 -20.3961 -16.975 -20.396 24.4461 GPRESSAVG: 9249000 -21.7958 22.9062 -16.9033 22.9636 2.08459 -20.1929 -17.1895 -20.8385 24.3126 TIMING: 9249000 CPU: 24298, 0.00257959/step Wall: 24298, 0.00257959/step, 0.53813 hours remaining, 206.843750 MB of memory in use. ENERGY: 9249000 591.8465 1774.1164 1714.8467 95.7641 -212376.7762 18340.7584 0.0000 0.0000 34518.3188 -155341.1252 299.3608 -189859.4441 -155244.9854 299.0051 123.4749 158.1599 560930.6086 1.5125 1.5338 PRESSURE: 9250000 183.592 -68.8296 -42.711 -68.8295 -5.88374 -24.8756 -42.711 -24.8762 116.152 GPRESSURE: 9250000 196.894 -73.887 114.094 -30.3836 55.1572 -76.7594 -136.619 12.8862 142.583 PRESSAVG: 9250000 -0.350515 -2.97098 -12.4936 -2.97101 -8.61668 -9.52804 -12.4936 -9.52799 20.09 GPRESSAVG: 9250000 -0.0366883 -3.5297 -12.6101 -3.13199 -8.543 -9.16837 -12.3733 -9.25185 19.6158 TIMING: 9250000 CPU: 24300.6, 0.00257348/step Wall: 24300.6, 0.00257348/step, 0.536142 hours remaining, 206.843750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9250000 594.7366 1814.7528 1684.8755 120.9430 -212330.8299 18229.6441 0.0000 0.0000 34359.8028 -155526.0752 297.9860 -189885.8779 -155438.4585 298.7548 97.9535 131.5445 559811.6895 3.7076 3.6787 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9250000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9250000 WRITING COORDINATES TO RESTART FILE AT STEP 9250000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9250000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9251000 -59.8369 -122.411 -11.5209 -122.411 -129.866 36.779 -11.5218 36.778 -84.1609 GPRESSURE: 9251000 -27.7804 -116.251 -31.3465 -183.871 -63.9688 76.3806 -38.6546 87.2453 -84.5333 PRESSAVG: 9251000 7.53229 6.27434 19.4081 6.27432 -30.3776 6.94448 19.4081 6.94454 29.0286 GPRESSAVG: 9251000 7.53434 6.78542 19.6594 6.78837 -30.643 6.64612 19.0972 6.62997 29.3591 TIMING: 9251000 CPU: 24303.2, 0.00261231/step Wall: 24303.2, 0.00261231/step, 0.543505 hours remaining, 206.988281 MB of memory in use. ENERGY: 9251000 568.9862 1769.2880 1722.1044 103.8213 -212229.5904 18250.9991 0.0000 0.0000 34510.6628 -155303.7286 299.2944 -189814.3914 -155213.0203 298.9225 -91.2878 -58.7609 562856.8426 2.0611 2.0835 PRESSURE: 9252000 -166.731 -48.5033 194.846 -48.5044 -151.056 49.7936 194.846 49.7922 -37.1939 GPRESSURE: 9252000 -171.551 -93.1327 167.366 -36.1927 -130.384 15.582 146.26 30.4226 50.7992 PRESSAVG: 9252000 -2.58336 -30.2575 6.27159 -30.2576 31.9043 12.2071 6.27161 12.2071 -26.4382 GPRESSAVG: 9252000 -2.81775 -30.5397 5.79789 -30.0499 31.9806 11.9324 6.40843 12.2681 -26.3617 TIMING: 9252000 CPU: 24305.8, 0.00258041/step Wall: 24305.8, 0.00258041/step, 0.536152 hours remaining, 207.191406 MB of memory in use. ENERGY: 9252000 592.9476 1773.6361 1722.0930 110.3565 -212191.7832 18146.7822 0.0000 0.0000 34727.9087 -155118.0590 301.1784 -189845.9678 -155019.0548 299.9646 -118.3272 -83.7117 562599.2473 0.9609 0.9337 LDB: ============= START OF LOAD BALANCING ============== 24309.7 LDB: ============== END OF LOAD BALANCING =============== 24309.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24309.7 LDB: ============= START OF LOAD BALANCING ============== 24310 LDB: Largest compute 5839 load 0.021306 is 17.8% of average load 0.119709 LDB: Average compute 0.001337 is 1.1% of average load 0.119709 LDB: TIME 24310 LOAD: AVG 0.119709 MAX 0.166694 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.145 MB LDB: TIME 24310 LOAD: AVG 0.119709 MAX 0.166694 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.164 MB LDB: TIME 24310 LOAD: AVG 0.119709 MAX 0.166694 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.164 MB LDB: ============== END OF LOAD BALANCING =============== 24310 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24310 PRESSURE: 9253000 -1.22698 42.2326 -46.6938 42.2323 -239.349 -8.68069 -46.6938 -8.679 -256.974 GPRESSURE: 9253000 -7.40909 -42.3892 -105.673 53.3465 -195.773 2.92557 -94.9096 25.8475 -188.742 PRESSAVG: 9253000 -1.17984 -17.5798 0.91579 -17.5799 11.4521 -5.94464 0.915811 -5.94458 10.3053 GPRESSAVG: 9253000 -1.20641 -17.7177 1.93542 -18.2078 11.7138 -5.89082 0.778292 -5.39022 10.2024 TIMING: 9253000 CPU: 24308.4, 0.00259605/step Wall: 24308.4, 0.00259605/step, 0.53868 hours remaining, 207.339844 MB of memory in use. ENERGY: 9253000 605.0625 1802.8601 1718.4542 102.4218 -212303.7727 18170.9263 0.0000 0.0000 34646.2270 -155257.8208 300.4700 -189904.0477 -155152.0229 300.2305 -165.8500 -130.6413 564165.1038 6.8592 6.9033 PRESSURE: 9254000 -116.016 -156.416 -16.7924 -156.415 -188.689 -138.738 -16.7921 -138.737 -353.222 GPRESSURE: 9254000 -7.98078 -127.946 4.47786 -301.375 -239.229 -122.337 -22.7195 -180.429 -317.601 PRESSAVG: 9254000 25.81 10.9854 -0.454991 10.9854 -19.5446 -9.40083 -0.454984 -9.40081 -0.0540078 GPRESSAVG: 9254000 26.0489 11.2281 -1.18164 11.1195 -19.9082 -8.98107 -0.224654 -9.84897 0.0286204 TIMING: 9254000 CPU: 24311, 0.00258476/step Wall: 24311, 0.00258476/step, 0.53562 hours remaining, 207.542969 MB of memory in use. ENERGY: 9254000 629.1119 1821.3820 1706.9338 111.6255 -211580.8699 17886.0134 0.0000 0.0000 34457.9551 -154967.8480 298.8373 -189425.8032 -154882.7247 300.4156 -219.3092 -188.2705 562966.0751 2.0705 2.0564 PRESSURE: 9255000 82.7477 182.029 31.126 182.028 -211.746 -55.6277 31.1268 -55.6262 -256.602 GPRESSURE: 9255000 84.2098 158.294 115.489 290.15 -171.159 -55.1762 -22.9972 -76.9014 -199.007 PRESSAVG: 9255000 -16.408 -24.1055 15.4151 -24.1055 -18.9447 -5.66586 15.4152 -5.66586 43.4104 GPRESSAVG: 9255000 -16.3161 -24.2393 15.8698 -24.164 -18.868 -5.81436 15.0866 -5.71656 43.4407 TIMING: 9255000 CPU: 24313.5, 0.00257324/step Wall: 24313.5, 0.00257324/step, 0.532518 hours remaining, 207.542969 MB of memory in use. ENERGY: 9255000 633.0108 1767.3745 1715.7921 85.6977 -211978.7541 18047.6852 0.0000 0.0000 34614.5718 -155114.6221 300.1955 -189729.1939 -155014.5072 300.6050 -128.5336 -95.3189 562758.2309 2.6859 2.7522 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9255000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9255000 WRITING COORDINATES TO RESTART FILE AT STEP 9255000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9255000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9256000 -366.413 -12.1164 21.996 -12.1161 -164.643 -50.551 21.9951 -50.551 -156.811 GPRESSURE: 9256000 -332.893 51.3893 -22.5045 -91.29 -164.813 -187.646 4.08328 -21.0222 -93.6516 PRESSAVG: 9256000 5.71398 -20.371 7.82673 -20.3709 -5.88929 2.66953 7.82675 2.66956 -14.5455 GPRESSAVG: 9256000 5.63882 -20.3554 7.21074 -20.2927 -5.88778 2.29496 7.80135 2.68335 -14.3619 TIMING: 9256000 CPU: 24316.1, 0.00259332/step Wall: 24316.1, 0.00259332/step, 0.535952 hours remaining, 207.542969 MB of memory in use. ENERGY: 9256000 627.8716 1860.1879 1732.9726 94.4978 -211886.7615 17755.2658 0.0000 0.0000 34314.8437 -155501.1221 297.5961 -189815.9658 -155403.5194 299.7041 -229.2888 -197.1192 561079.9018 -4.9069 -4.8703 LDB: ============= START OF LOAD BALANCING ============== 24320.1 LDB: ============== END OF LOAD BALANCING =============== 24320.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24320.1 LDB: ============= START OF LOAD BALANCING ============== 24320.3 LDB: Largest compute 5829 load 0.019616 is 16.4% of average load 0.119733 LDB: Average compute 0.001338 is 1.1% of average load 0.119733 LDB: TIME 24320.3 LOAD: AVG 0.119733 MAX 0.166354 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.598 MB LDB: TIME 24320.3 LOAD: AVG 0.119733 MAX 0.166354 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.676 MB LDB: TIME 24320.3 LOAD: AVG 0.119733 MAX 0.166354 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.676 MB LDB: ============== END OF LOAD BALANCING =============== 24320.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24320.3 PRESSURE: 9257000 133.378 -24.0191 48.5118 -24.019 7.23251 -0.88817 48.5107 -0.888597 -117.724 GPRESSURE: 9257000 235.998 -84.8404 45.8459 -63.4461 17.9932 -33.9424 44.7463 -35.7779 -110.503 PRESSAVG: 9257000 10.3457 -14.9308 15.6467 -14.9308 -10.7152 6.17112 15.6467 6.17114 9.57712 GPRESSAVG: 9257000 10.3006 -15.111 15.5743 -15.1263 -10.4585 6.44563 15.9142 5.81825 9.41562 TIMING: 9257000 CPU: 24318.7, 0.002589/step Wall: 24318.7, 0.002589/step, 0.534341 hours remaining, 207.714844 MB of memory in use. ENERGY: 9257000 577.0690 1790.2476 1731.4212 101.0240 -211931.7243 18171.3383 0.0000 0.0000 34608.4457 -154952.1786 300.1424 -189560.6242 -154857.0594 300.0683 7.6288 47.8294 563899.4357 3.0692 3.0859 PRESSURE: 9258000 -268.263 -197.057 -128.907 -197.057 -230.689 -23.2473 -128.906 -23.2452 -361.078 GPRESSURE: 9258000 -275.847 -175.34 -48.0863 -156.602 -177.658 -24.6493 -164.909 12.0517 -296.758 PRESSAVG: 9258000 14.7768 -5.21626 1.74197 -5.21623 -6.79601 -43.8306 1.74197 -43.8306 10.8137 GPRESSAVG: 9258000 14.6599 -5.89608 1.77238 -4.40237 -6.82618 -43.9581 1.93751 -43.5912 10.837 TIMING: 9258000 CPU: 24321.3, 0.00259274/step Wall: 24321.3, 0.00259274/step, 0.534393 hours remaining, 207.937500 MB of memory in use. ENERGY: 9258000 591.0339 1763.8596 1712.0220 91.3034 -211603.6260 17771.9503 0.0000 0.0000 34098.7593 -155574.6975 295.7221 -189673.4568 -155478.8255 299.5154 -286.6768 -250.0877 561632.1600 6.2648 6.2236 PRESSURE: 9259000 91.4069 43.2188 -105.693 43.2176 -56.106 22.986 -105.694 22.9854 47.1032 GPRESSURE: 9259000 100.618 88.1151 -111.628 130.953 -14.3175 50.7113 -136.968 39.8902 92.0529 PRESSAVG: 9259000 0.933402 -33.9879 -14.1482 -33.9878 -2.73624 4.14248 -14.1482 4.1425 15.4405 GPRESSAVG: 9259000 0.794985 -33.292 -13.9528 -34.5068 -3.0115 3.85165 -14.4411 3.69689 15.8386 TIMING: 9259000 CPU: 24323.9, 0.00257736/step Wall: 24323.9, 0.00257736/step, 0.530506 hours remaining, 207.937500 MB of memory in use. ENERGY: 9259000 577.0649 1800.5262 1724.4597 119.7850 -212669.5328 18331.1865 0.0000 0.0000 34316.8119 -155799.6986 297.6132 -190116.5105 -155704.4021 298.5511 27.4680 59.4511 561456.9695 4.5459 4.5407 PRESSURE: 9260000 -222.116 36.5582 -131.789 36.5579 -264.263 -35.6742 -131.788 -35.6757 -180.411 GPRESSURE: 9260000 -139.964 -48.4074 -59.2227 56.1925 -218.646 -91.5692 -148.667 -30.7741 -212.819 PRESSAVG: 9260000 -39.7678 -8.34196 -5.62881 -8.34194 3.05625 -13.9438 -5.6288 -13.9438 40.5177 GPRESSAVG: 9260000 -39.7289 -8.29498 -5.58746 -8.40599 2.99156 -13.6543 -5.34289 -13.9592 40.4032 TIMING: 9260000 CPU: 24326.5, 0.0025778/step Wall: 24326.5, 0.0025778/step, 0.529882 hours remaining, 207.937500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9260000 611.9412 1765.1341 1698.4576 99.8652 -212206.4982 17955.1755 0.0000 0.0000 34408.7522 -155667.1725 298.4105 -190075.9246 -155572.2743 298.6247 -222.2632 -190.4765 563027.0917 1.2687 1.2219 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9260000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9260000 WRITING COORDINATES TO RESTART FILE AT STEP 9260000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9260000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 24330.5 LDB: ============== END OF LOAD BALANCING =============== 24330.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24330.5 LDB: ============= START OF LOAD BALANCING ============== 24330.7 LDB: Largest compute 5839 load 0.019685 is 16.4% of average load 0.119698 LDB: Average compute 0.001347 is 1.1% of average load 0.119698 LDB: TIME 24330.7 LOAD: AVG 0.119698 MAX 0.162696 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.402 MB LDB: TIME 24330.7 LOAD: AVG 0.119698 MAX 0.162696 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.402 MB LDB: TIME 24330.7 LOAD: AVG 0.119698 MAX 0.162696 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.402 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24330.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24330.7 PRESSURE: 9261000 48.396 -48.3323 45.2199 -48.3336 151.541 -84.9346 45.2193 -84.9351 -129.342 GPRESSURE: 9261000 80.4466 -2.51778 -47.8469 -39.7153 184.659 -10.5736 85.2145 -87.576 -100.243 PRESSAVG: 9261000 21.3501 -15.8269 -22.7719 -15.8269 29.5105 0.440792 -22.7719 0.440785 -42.0211 GPRESSAVG: 9261000 20.9245 -15.9078 -22.7876 -15.8108 30.0831 0.410132 -22.6275 0.425526 -41.9103 TIMING: 9261000 CPU: 24329.1, 0.00265401/step Wall: 24329.1, 0.00265401/step, 0.544809 hours remaining, 207.105469 MB of memory in use. ENERGY: 9261000 578.4612 1780.3956 1717.3102 100.7309 -212773.5443 18470.2617 0.0000 0.0000 34315.4162 -155810.9686 297.6011 -190126.3847 -155721.7094 298.7170 23.5315 54.9541 563037.6337 2.9465 3.0324 PRESSURE: 9262000 -39.6635 -35.8843 183.976 -35.8848 37.9526 -92.7031 183.975 -92.7027 75.0545 GPRESSURE: 9262000 -5.70854 7.27598 249.535 -20.4486 82.9102 -48.2825 136.453 -83.4416 99.2489 PRESSAVG: 9262000 7.8919 4.69539 -2.02835 4.69539 -7.02703 4.51076 -2.02839 4.51076 -1.6378 GPRESSAVG: 9262000 8.30577 4.73555 -1.85048 4.56592 -7.4266 4.36427 -2.05419 4.71542 -1.55926 TIMING: 9262000 CPU: 24331.7, 0.00257189/step Wall: 24331.7, 0.00257189/step, 0.527238 hours remaining, 207.269531 MB of memory in use. ENERGY: 9262000 568.8180 1763.2441 1725.5914 108.5529 -212378.9417 18163.6787 0.0000 0.0000 34337.1714 -155711.8851 297.7898 -190049.0565 -155621.7893 298.7277 24.4479 58.8169 560708.5619 -0.2576 -0.2267 PRESSURE: 9263000 -69.0448 -182.572 16.1119 -182.574 120.026 57.7761 16.1131 57.7759 49.1581 GPRESSURE: 9263000 -36.5012 -142.8 94.1968 -221.888 154.49 25.6847 -2.64324 60.2941 77.6919 PRESSAVG: 9263000 2.38131 7.26108 18.6729 7.26112 -12.0274 -15.9794 18.6728 -15.9794 17.3815 GPRESSAVG: 9263000 2.04636 7.12636 18.748 7.28817 -11.7385 -15.522 18.5983 -16.4768 17.3997 TIMING: 9263000 CPU: 24334.3, 0.00256336/step Wall: 24334.3, 0.00256336/step, 0.524776 hours remaining, 207.269531 MB of memory in use. ENERGY: 9263000 613.2804 1761.7679 1689.0983 95.2311 -212547.9534 18530.8915 0.0000 0.0000 34464.6081 -155393.0761 298.8950 -189857.6842 -155293.1125 298.8401 33.3796 65.2269 562049.3748 2.5785 2.5692 PRESSURE: 9264000 -178.728 24.6565 -62.6773 24.6559 -42.1905 -66.9558 -62.6772 -66.9564 -114.286 GPRESSURE: 9264000 -105.583 42.5071 56.2144 60.8093 -19.6958 -8.22721 -25.3486 -52.3065 -111.519 PRESSAVG: 9264000 25.4107 15.8908 19.6596 15.8908 -1.0103 7.87041 19.6596 7.8704 -30.8253 GPRESSAVG: 9264000 25.6513 16.0428 19.5547 16.1248 -1.37141 7.4199 19.906 7.40151 -30.8485 TIMING: 9264000 CPU: 24336.9, 0.00258744/step Wall: 24336.9, 0.00258744/step, 0.528988 hours remaining, 207.269531 MB of memory in use. ENERGY: 9264000 614.0317 1752.5675 1688.6900 111.3070 -212293.6174 18170.9833 0.0000 0.0000 34484.9025 -155471.1353 299.0710 -189956.0378 -155374.8964 298.9530 -111.7351 -78.9326 562277.2607 -2.1417 -2.1896 LDB: ============= START OF LOAD BALANCING ============== 24340.8 LDB: ============== END OF LOAD BALANCING =============== 24340.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24340.8 LDB: ============= START OF LOAD BALANCING ============== 24341 LDB: Largest compute 5839 load 0.019828 is 16.6% of average load 0.119738 LDB: Average compute 0.001337 is 1.1% of average load 0.119738 LDB: TIME 24341 LOAD: AVG 0.119738 MAX 0.165261 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.605 MB LDB: TIME 24341 LOAD: AVG 0.119738 MAX 0.165261 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.605 MB LDB: TIME 24341 LOAD: AVG 0.119738 MAX 0.165261 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.605 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24341 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24341.1 PRESSURE: 9265000 -41.1712 -71.0367 119.859 -71.0367 115.414 175.659 119.859 175.658 -277.361 GPRESSURE: 9265000 5.78717 -76.0257 109.944 -153.448 172.12 143.303 159.561 185.535 -285.099 PRESSAVG: 9265000 -25.8391 -25.9545 -4.38096 -25.9545 22.3889 25.8312 -4.38097 25.8312 1.92688 GPRESSAVG: 9265000 -25.8888 -25.9626 -4.89803 -26.3154 22.3471 25.6292 -4.12951 26.2024 1.88508 TIMING: 9265000 CPU: 24339.5, 0.00259794/step Wall: 24339.5, 0.00259794/step, 0.530413 hours remaining, 207.292969 MB of memory in use. ENERGY: 9265000 568.2563 1770.7439 1737.8548 107.3579 -212506.8509 18226.2601 0.0000 0.0000 34621.2688 -155475.1091 300.2536 -190096.3779 -155387.4515 298.8446 -67.7060 -35.7303 562566.5120 -0.5078 -0.5522 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9265000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9265000 WRITING COORDINATES TO RESTART FILE AT STEP 9265000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9265000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9266000 -43.3387 127.254 -50.1141 127.255 45.5992 155.151 -50.1141 155.15 227.115 GPRESSURE: 9266000 -13.4433 124.995 -167.105 108.386 73.6439 168.078 -8.38424 109.045 266.949 PRESSAVG: 9266000 34.3104 -13.2296 19.1904 -13.2296 -41.7144 0.438258 19.1904 0.438272 3.46103 GPRESSAVG: 9266000 34.2385 -12.9374 20.1382 -13.4684 -41.7257 0.250955 18.115 0.455473 3.66592 TIMING: 9266000 CPU: 24343.3, 0.00381973/step Wall: 24343.3, 0.00381973/step, 0.778801 hours remaining, 207.292969 MB of memory in use. ENERGY: 9266000 611.3441 1746.8191 1701.2068 102.5611 -212369.8965 18507.2134 0.0000 0.0000 34592.0843 -155108.6678 300.0005 -189700.7521 -155006.0491 299.3104 76.4585 109.0500 561829.1867 -1.3143 -1.2738 PRESSURE: 9267000 18.2194 1.60199 26.643 1.60085 -277.178 -122.611 26.6439 -122.61 166.474 GPRESSURE: 9267000 53.0079 116.337 -47.8496 -86.1936 -212.368 -106.261 43.3431 -161.516 162.909 PRESSAVG: 9267000 -4.28492 -10.8766 -0.551871 -10.8767 16.5264 -16.7728 -0.551868 -16.7729 -18.0331 GPRESSAVG: 9267000 -4.51109 -11.1197 -1.28602 -10.4969 16.7567 -16.2408 -0.301074 -17.1478 -18.0227 TIMING: 9267000 CPU: 24345.8, 0.00257543/step Wall: 24345.8, 0.00257543/step, 0.524386 hours remaining, 207.292969 MB of memory in use. ENERGY: 9267000 602.0952 1742.6081 1722.5634 106.4185 -212081.8862 18189.3284 0.0000 0.0000 34309.8417 -155409.0310 297.5527 -189718.8727 -155313.6583 298.9375 -30.8282 1.1830 561220.5850 -1.9306 -1.9257 PRESSURE: 9268000 19.4903 31.4032 138.139 31.4033 -28.2044 112.978 138.137 112.979 77.5045 GPRESSURE: 9268000 -2.20874 63.7642 135.766 -45.1326 10.6011 158.237 210.544 101.195 157.325 PRESSAVG: 9268000 16.1756 0.0539077 3.49333 0.0538981 -11.991 -6.72122 3.49331 -6.72125 0.335938 GPRESSAVG: 9268000 16.2158 0.218294 3.78967 -0.0828025 -11.9212 -6.73877 3.15415 -6.59212 0.375471 TIMING: 9268000 CPU: 24348.4, 0.00257634/step Wall: 24348.4, 0.00257634/step, 0.523856 hours remaining, 207.292969 MB of memory in use. ENERGY: 9268000 582.6122 1819.9611 1699.7475 99.4439 -212553.7075 18306.1746 0.0000 0.0000 34491.0461 -155554.7220 299.1242 -190045.7682 -155462.5687 298.8431 22.9301 55.2392 562217.6570 1.5068 1.5567 LDB: ============= START OF LOAD BALANCING ============== 24352.4 LDB: ============== END OF LOAD BALANCING =============== 24352.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24352.4 LDB: ============= START OF LOAD BALANCING ============== 24352.6 LDB: Largest compute 5839 load 0.020727 is 17.3% of average load 0.119758 LDB: Average compute 0.001348 is 1.1% of average load 0.119758 LDB: TIME 24352.6 LOAD: AVG 0.119758 MAX 0.162327 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.699 MB LDB: TIME 24352.6 LOAD: AVG 0.119758 MAX 0.162327 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.785 MB LDB: TIME 24352.6 LOAD: AVG 0.119758 MAX 0.162327 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.785 MB LDB: ============== END OF LOAD BALANCING =============== 24352.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24352.6 PRESSURE: 9269000 -111.676 -52.3039 -65.7651 -52.3053 -189.111 -94.8593 -65.7655 -94.8607 56.7801 GPRESSURE: 9269000 -80.6583 -118.694 1.30743 -30.0316 -195.449 -119.593 -132.052 -157.19 129.402 PRESSAVG: 9269000 -15.0937 20.0036 -27.7373 20.0036 -0.0571375 23.9841 -27.7373 23.9841 8.94734 GPRESSAVG: 9269000 -15.0785 20.111 -27.8165 19.4538 -0.108518 23.799 -27.1771 23.7262 9.05669 TIMING: 9269000 CPU: 24351, 0.00258475/step Wall: 24351, 0.00258475/step, 0.524848 hours remaining, 208.160156 MB of memory in use. ENERGY: 9269000 571.0369 1782.2498 1715.6034 110.8783 -212594.7446 18325.4304 0.0000 0.0000 34364.5529 -155724.9929 298.0272 -190089.5458 -155632.4534 298.0655 -81.3358 -48.9019 562082.8068 -2.0678 -2.0434 PRESSURE: 9270000 -106.136 -100.636 81.3036 -100.635 -134.643 -52.2166 81.304 -52.2173 -183.56 GPRESSURE: 9270000 -66.5857 -104.136 152.579 -98.4345 -140.352 -31.8245 90.4083 -38.771 -116.783 PRESSAVG: 9270000 -12.7931 -4.84641 -4.2757 -4.8464 14.9639 -9.52749 -4.27572 -9.52743 -8.98033 GPRESSAVG: 9270000 -12.7259 -4.96276 -3.85659 -3.94568 15.1257 -8.9981 -4.84636 -9.27708 -9.03103 TIMING: 9270000 CPU: 24353.6, 0.00259015/step Wall: 24353.6, 0.00259015/step, 0.525224 hours remaining, 208.566406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9270000 619.6232 1747.8623 1705.4459 107.4001 -212311.1579 18142.2453 0.0000 0.0000 34444.0534 -155544.5276 298.7167 -189988.5810 -155444.7888 298.4921 -141.4464 -107.9068 563183.8060 -2.2698 -2.2104 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9270000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9270000 WRITING COORDINATES TO RESTART FILE AT STEP 9270000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9270000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9271000 -94.8543 52.8185 57.8364 52.8178 -330.936 -40.9943 57.8366 -40.9941 1.20683 GPRESSURE: 9271000 -73.4039 4.48904 73.2744 -47.7372 -300.486 -2.40186 21.9349 -78.4443 40.2644 PRESSAVG: 9271000 34.1557 -20.1245 41.7775 -20.1246 5.91023 -0.354245 41.7776 -0.354278 -26.3847 GPRESSAVG: 9271000 34.4349 -20.2022 41.4741 -20.4146 5.72321 -0.641621 41.7567 -0.431026 -26.2969 TIMING: 9271000 CPU: 24356.2, 0.00260387/step Wall: 24356.2, 0.00260387/step, 0.527284 hours remaining, 208.691406 MB of memory in use. ENERGY: 9271000 597.4430 1777.2611 1709.7119 110.4015 -212269.2291 18167.6804 0.0000 0.0000 34326.2520 -155580.4792 297.6951 -189906.7312 -155490.3031 298.9374 -141.5278 -111.2085 561632.1970 4.5604 4.6204 PRESSURE: 9272000 50.1739 -111.721 28.1949 -111.721 129.594 11.8323 28.1947 11.8334 181.001 GPRESSURE: 9272000 42.252 -43.4189 56.7279 -208.087 202.358 28.9719 -34.97 -39.2191 202.832 PRESSAVG: 9272000 22.5022 -27.3013 -3.54929 -27.3013 30.2957 15.3916 -3.54931 15.3915 -40.1863 GPRESSAVG: 9272000 21.9864 -27.4173 -3.56438 -27.0794 30.4575 15.363 -3.59252 15.2423 -40.2763 TIMING: 9272000 CPU: 24358.8, 0.00256552/step Wall: 24358.8, 0.00256552/step, 0.518805 hours remaining, 208.691406 MB of memory in use. ENERGY: 9272000 577.4885 1856.1990 1716.1864 95.0517 -213243.3436 18671.1552 0.0000 0.0000 34548.4471 -155778.8157 299.6220 -190327.2629 -155687.5192 299.0040 120.2562 149.1475 559639.9812 4.2039 4.0559 LDB: ============= START OF LOAD BALANCING ============== 24362.7 LDB: ============== END OF LOAD BALANCING =============== 24362.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24362.7 LDB: ============= START OF LOAD BALANCING ============== 24363 LDB: Largest compute 5829 load 0.020987 is 17.5% of average load 0.119714 LDB: Average compute 0.001346 is 1.1% of average load 0.119714 LDB: TIME 24363 LOAD: AVG 0.119714 MAX 0.165056 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.355 MB LDB: TIME 24363 LOAD: AVG 0.119714 MAX 0.165056 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.602 MB LDB: TIME 24363 LOAD: AVG 0.119714 MAX 0.165056 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.602 MB LDB: ============== END OF LOAD BALANCING =============== 24363 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24363 PRESSURE: 9273000 -116.859 26.397 -82.6243 26.397 -100.773 48.1551 -82.6244 48.1563 -166.579 GPRESSURE: 9273000 -74.366 54.4461 -43.4198 -28.461 -80.1763 54.9632 -92.4495 40.9715 -125.054 PRESSAVG: 9273000 -33.5962 -22.711 2.33488 -22.711 39.125 17.5818 2.33493 17.5817 5.76821 GPRESSAVG: 9273000 -33.5671 -22.9247 2.31709 -23.1376 38.9916 17.2262 2.58565 17.5506 5.6192 TIMING: 9273000 CPU: 24361.4, 0.00258931/step Wall: 24361.4, 0.00258931/step, 0.522896 hours remaining, 208.000000 MB of memory in use. ENERGY: 9273000 602.5497 1800.2415 1732.4193 101.5918 -212466.7545 18240.0100 0.0000 0.0000 34329.1519 -155660.7904 297.7202 -189989.9423 -155567.2902 298.7099 -128.0702 -93.1988 561995.4308 3.7657 3.6812 PRESSURE: 9274000 -240.543 68.9662 -100.396 68.9655 -142.804 -25.8822 -100.396 -25.8829 -11.9292 GPRESSURE: 9274000 -120.83 81.9923 -49.3744 92.1204 -210.24 26.2865 -139.036 -87.7703 37.2232 PRESSAVG: 9274000 -7.89317 -1.1186 38.6154 -1.11857 21.9361 -25.9004 38.6154 -25.9003 -4.28555 GPRESSAVG: 9274000 -7.86826 -0.641541 38.3874 -0.942174 22.012 -25.6222 38.4841 -25.9237 -4.34914 TIMING: 9274000 CPU: 24363.9, 0.00257032/step Wall: 24363.9, 0.00257032/step, 0.518348 hours remaining, 208.000000 MB of memory in use. ENERGY: 9274000 604.3667 1829.6857 1718.7959 114.6521 -212153.5396 17962.2421 0.0000 0.0000 34335.9422 -155587.8549 297.7791 -189923.7971 -155494.9761 298.6332 -131.7586 -97.9491 561338.1287 3.2525 3.2649 PRESSURE: 9275000 -4.50059 30.0532 -45.8511 30.0523 64.7279 -32.265 -45.8511 -32.2652 27.5824 GPRESSURE: 9275000 46.3435 68.5662 44.1396 26.038 66.3282 7.53893 -70.6727 25.484 88.9242 PRESSAVG: 9275000 -10.9763 -0.882182 15.3385 -0.882187 27.6386 -10.2634 15.3385 -10.2633 -12.9779 GPRESSAVG: 9275000 -11.2384 -1.2163 15.6761 -0.909732 27.8428 -10.0503 15.3126 -10.2643 -13.1645 TIMING: 9275000 CPU: 24366.5, 0.00257854/step Wall: 24366.5, 0.00257854/step, 0.519289 hours remaining, 208.000000 MB of memory in use. ENERGY: 9275000 591.6193 1788.7284 1717.7789 107.4361 -212486.8545 18243.8031 0.0000 0.0000 34549.3455 -155488.1433 299.6298 -190037.4888 -155402.6014 298.7918 29.2699 67.1986 560581.2326 1.2281 1.1467 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9275000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9275000 WRITING COORDINATES TO RESTART FILE AT STEP 9275000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9275000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9276000 52.2061 88.1299 13.693 88.1305 59.6643 126.737 13.6926 126.737 -87.4148 GPRESSURE: 9276000 59.8744 113.113 86.2894 162.406 114.14 122.578 -44.2063 92.1949 -58.9236 PRESSAVG: 9276000 -9.71186 21.2474 0.870228 21.2474 25.2481 35.0495 0.870219 35.0494 -10.5759 GPRESSAVG: 9276000 -9.60703 21.2547 0.589456 21.1267 25.2425 34.9492 0.962024 34.882 -10.465 TIMING: 9276000 CPU: 24369.2, 0.00265182/step Wall: 24369.2, 0.00265182/step, 0.53331 hours remaining, 208.070312 MB of memory in use. ENERGY: 9276000 587.5187 1785.1594 1740.7959 102.6870 -212334.5540 18201.9509 0.0000 0.0000 34532.0757 -155384.3664 299.4801 -189916.4421 -155288.9327 299.0344 8.1518 38.3636 562013.6769 1.6535 1.7235 LDB: ============= START OF LOAD BALANCING ============== 24373.1 LDB: ============== END OF LOAD BALANCING =============== 24373.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24373.1 LDB: ============= START OF LOAD BALANCING ============== 24373.3 LDB: Largest compute 5839 load 0.021628 is 18.1% of average load 0.119719 LDB: Average compute 0.001347 is 1.1% of average load 0.119719 LDB: TIME 24373.4 LOAD: AVG 0.119719 MAX 0.160715 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.328 MB LDB: TIME 24373.4 LOAD: AVG 0.119719 MAX 0.160715 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.332 MB LDB: TIME 24373.4 LOAD: AVG 0.119719 MAX 0.160715 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.332 MB LDB: ============== END OF LOAD BALANCING =============== 24373.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24373.4 PRESSURE: 9277000 114.735 35.5293 -0.25996 35.5305 -20.1392 52.6623 -0.258923 52.6613 129.583 GPRESSURE: 9277000 151.532 7.52961 49.4804 64.8132 2.45948 82.5833 -86.8048 36.9004 192.23 PRESSAVG: 9277000 -39.2346 -2.14418 -22.834 -2.14416 24.8173 11.3654 -22.8341 11.3654 15.0919 GPRESSAVG: 9277000 -39.1183 -2.05502 -22.5637 -2.08982 24.7503 11.7232 -23.2038 11.1688 15.387 TIMING: 9277000 CPU: 24371.8, 0.00259182/step Wall: 24371.8, 0.00259182/step, 0.520524 hours remaining, 208.863281 MB of memory in use. ENERGY: 9277000 620.6303 1816.4188 1715.4160 105.6011 -212870.6046 18595.7513 0.0000 0.0000 34550.2013 -155466.5859 299.6373 -190016.7872 -155374.2186 299.0544 74.7264 115.4070 561494.6680 0.2248 0.3396 PRESSURE: 9278000 130.128 6.4571 4.18455 6.45659 230.686 -161.741 4.18533 -161.742 175.499 GPRESSURE: 9278000 170.512 -78.4426 -18.6581 35.9229 271.825 -10.2997 33.2185 -198.09 188.525 PRESSAVG: 9278000 -2.90666 -7.66896 4.2948 -7.66895 -4.93051 -16.4807 4.29483 -16.4806 -5.61215 GPRESSAVG: 9278000 -2.88468 -8.19425 4.18497 -7.13604 -5.0582 -17.0812 4.37407 -16.0943 -5.60132 TIMING: 9278000 CPU: 24374.3, 0.00257795/step Wall: 24374.3, 0.00257795/step, 0.517023 hours remaining, 209.066406 MB of memory in use. ENERGY: 9278000 612.1584 1854.2129 1692.9123 104.9098 -212648.2664 18563.6362 0.0000 0.0000 34482.3269 -155338.1099 299.0486 -189820.4368 -155254.9875 299.4239 178.7710 210.2875 561482.8175 -4.4831 -4.5147 PRESSURE: 9279000 63.2411 -135.244 13.6624 -135.245 -60.1512 59.7974 13.6625 59.7977 124.871 GPRESSURE: 9279000 56.9487 -176.424 -11.5188 -135.955 -40.9708 117.604 130.056 111.785 210.513 PRESSAVG: 9279000 18.0651 1.42737 -1.76451 1.4274 -18.7391 -20.0988 -1.76455 -20.0989 -7.01368 GPRESSAVG: 9279000 18.1069 1.77755 -1.46312 0.689397 -18.5718 -20.0311 -1.60928 -19.9816 -7.58039 TIMING: 9279000 CPU: 24376.9, 0.00256849/step Wall: 24376.9, 0.00256849/step, 0.514411 hours remaining, 209.066406 MB of memory in use. ENERGY: 9279000 641.7443 1780.3374 1726.3141 100.8609 -212440.8563 18493.1438 0.0000 0.0000 34718.7890 -154979.6668 301.0993 -189698.4558 -154888.0941 299.8186 42.6537 75.4970 561509.0128 -2.5626 -2.6818 PRESSURE: 9280000 -32.3936 -113.038 -23.2533 -113.037 -72.3899 -40.8329 -23.254 -40.8325 -267.272 GPRESSURE: 9280000 7.47925 -160.729 -90.1098 -100.954 -15.2609 -29.5935 22.2053 -14.2929 -254.015 PRESSAVG: 9280000 -16.1177 8.32318 6.81042 8.3232 6.02796 9.94857 6.81042 9.94862 6.23608 GPRESSAVG: 9280000 -15.9773 8.14657 6.33695 8.44801 5.75206 10.5006 7.02945 9.60725 6.37024 TIMING: 9280000 CPU: 24379.5, 0.00257479/step Wall: 24379.5, 0.00257479/step, 0.514957 hours remaining, 209.066406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9280000 595.1572 1772.9085 1710.7948 104.8846 -212097.7861 18221.6961 0.0000 0.0000 34701.3776 -154990.9673 300.9483 -189692.3449 -154894.9145 299.9730 -124.0186 -87.2654 563808.2949 -1.2845 -1.2850 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9280000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9280000 WRITING COORDINATES TO RESTART FILE AT STEP 9280000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9280000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 24383.4 LDB: ============== END OF LOAD BALANCING =============== 24383.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24383.4 LDB: ============= START OF LOAD BALANCING ============== 24383.7 LDB: Largest compute 5839 load 0.020027 is 16.7% of average load 0.119714 LDB: Average compute 0.001338 is 1.1% of average load 0.119714 LDB: TIME 24383.7 LOAD: AVG 0.119714 MAX 0.163521 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.895 MB LDB: TIME 24383.7 LOAD: AVG 0.119714 MAX 0.163521 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.973 MB LDB: TIME 24383.7 LOAD: AVG 0.119714 MAX 0.163521 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.973 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24383.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24383.7 PRESSURE: 9281000 94.0263 -45.6277 -184.541 -45.6277 175.482 24.5964 -184.54 24.5953 65.9397 GPRESSURE: 9281000 74.8906 -57.8817 -112.76 20.5587 230.036 -54.2457 -228.91 90.3683 122.87 PRESSAVG: 9281000 -7.1978 25.2599 -24.2811 25.2599 6.03259 -24.3903 -24.281 -24.3903 1.68421 GPRESSAVG: 9281000 -7.45502 25.2214 -23.9878 25.1101 5.93847 -24.904 -24.1801 -24.4663 1.75537 TIMING: 9281000 CPU: 24382.1, 0.00263751/step Wall: 24382.1, 0.00263751/step, 0.526769 hours remaining, 208.488281 MB of memory in use. ENERGY: 9281000 593.5719 1797.3126 1691.5608 102.5451 -212150.2030 18353.0149 0.0000 0.0000 34543.7202 -155068.4776 299.5811 -189612.1978 -154974.3433 300.5501 111.8161 142.5989 562532.7464 0.1730 0.0796 PRESSURE: 9282000 -112.501 21.7239 -67.8619 21.7227 -133.761 -122.091 -67.8621 -122.091 52.2698 GPRESSURE: 9282000 -104.503 32.1786 -0.736407 -37.5581 -94.2988 -83.5743 -157.86 -75.7892 108.791 PRESSAVG: 9282000 -25.9222 16.0361 3.23878 16.0361 -2.3054 0.204343 3.23877 0.204372 32.4852 GPRESSAVG: 9282000 -26.1174 15.87 3.28581 16.1466 -1.98608 0.423518 2.98463 -0.0784733 32.356 TIMING: 9282000 CPU: 24384.7, 0.00256021/step Wall: 24384.7, 0.00256021/step, 0.510621 hours remaining, 208.910156 MB of memory in use. ENERGY: 9282000 602.0615 1794.2477 1703.6109 100.3778 -212251.3353 18219.2794 0.0000 0.0000 34768.4709 -155063.2871 301.5302 -189831.7580 -154972.8592 299.8587 -64.6640 -30.0038 562698.5624 1.4192 1.4175 PRESSURE: 9283000 -1.77088 -41.29 44.5561 -41.2896 -269.176 31.4528 44.5556 31.452 184.64 GPRESSURE: 9283000 85.6702 -7.26488 15.2596 -3.41439 -244.015 118.421 -27.8828 -7.37758 185.346 PRESSAVG: 9283000 31.7534 0.379035 -29.2732 0.37908 -30.1822 -13.9781 -29.2732 -13.978 -7.27399 GPRESSAVG: 9283000 31.9484 0.0501715 -29.6886 0.881268 -30.5392 -14.278 -29.1005 -13.7293 -6.93837 TIMING: 9283000 CPU: 24387.2, 0.00256816/step Wall: 24387.2, 0.00256816/step, 0.511492 hours remaining, 208.910156 MB of memory in use. ENERGY: 9283000 575.1872 1777.9060 1737.1026 111.7222 -212021.4401 18103.7395 0.0000 0.0000 34388.7377 -155327.0449 298.2370 -189715.7826 -155228.4191 299.7144 -28.7691 9.0004 562216.3117 -1.9009 -1.8430 PRESSURE: 9284000 -70.8421 -37.4778 -103.395 -37.4778 2.54676 -15.0683 -103.395 -15.0683 37.5269 GPRESSURE: 9284000 -92.979 -41.5683 -110.771 -114.356 59.9017 -87.2065 -140.866 58.6475 99.7152 PRESSAVG: 9284000 -20.6741 2.0868 -6.66326 2.08682 5.80671 1.1805 -6.66325 1.18051 15.1535 GPRESSAVG: 9284000 -20.6017 2.31007 -6.24139 1.39 5.90772 1.0355 -6.97239 1.68324 14.7342 TIMING: 9284000 CPU: 24389.8, 0.00258276/step Wall: 24389.8, 0.00258276/step, 0.513682 hours remaining, 208.910156 MB of memory in use. ENERGY: 9284000 623.0256 1828.1751 1721.8536 97.6234 -212246.9791 18157.6999 0.0000 0.0000 34813.1594 -155005.4421 301.9178 -189818.6015 -154917.5979 299.6610 -10.2561 22.2127 561495.1951 0.0954 0.0134 LDB: ============= START OF LOAD BALANCING ============== 24393.7 LDB: ============== END OF LOAD BALANCING =============== 24393.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24393.7 LDB: ============= START OF LOAD BALANCING ============== 24394 LDB: Largest compute 5839 load 0.020368 is 17.0% of average load 0.119752 LDB: Average compute 0.001331 is 1.1% of average load 0.119752 LDB: TIME 24394 LOAD: AVG 0.119752 MAX 0.163168 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.789 MB LDB: TIME 24394 LOAD: AVG 0.119752 MAX 0.163168 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.789 MB LDB: TIME 24394 LOAD: AVG 0.119752 MAX 0.163168 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.789 MB LDB: ============== END OF LOAD BALANCING =============== 24394 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24394 PRESSURE: 9285000 76.835 -100.1 -111.183 -100.1 143.71 11.6931 -111.182 11.6919 113.674 GPRESSURE: 9285000 66.5543 -128.601 -123.384 -99.6819 199.154 -31.6066 -147.084 -8.53815 162.283 PRESSAVG: 9285000 -28.9966 12.5633 7.22016 12.5633 3.68364 1.28624 7.22016 1.28626 27.5584 GPRESSAVG: 9285000 -29.0673 12.1204 6.81585 12.8419 3.58896 1.36389 7.26574 0.992332 27.7891 TIMING: 9285000 CPU: 24392.4, 0.0025956/step Wall: 24392.4, 0.0025956/step, 0.515515 hours remaining, 207.554688 MB of memory in use. ENERGY: 9285000 574.9021 1810.4143 1715.3482 103.1669 -211838.6714 18247.3774 0.0000 0.0000 34413.2119 -154974.2507 298.4492 -189387.4627 -154875.2835 299.9611 111.4064 142.6636 560713.9782 0.7485 0.7703 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9285000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9285000 WRITING COORDINATES TO RESTART FILE AT STEP 9285000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9285000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9286000 -39.5956 2.6417 -130.844 2.64159 -33.8714 -203.795 -130.844 -203.796 -92.0337 GPRESSURE: 9286000 -3.49427 -76.1621 -135.808 24.5287 -43.4183 -278.154 -23.7978 -116.267 -6.35781 PRESSAVG: 9286000 -45.5471 17.0375 1.26979 17.0375 37.9433 -21.535 1.26977 -21.5349 24.2993 GPRESSAVG: 9286000 -45.4478 17.7886 1.33703 16.8392 37.9236 -21.4508 1.36196 -21.832 24.2582 TIMING: 9286000 CPU: 24395, 0.00260358/step Wall: 24395, 0.00260358/step, 0.516376 hours remaining, 207.757812 MB of memory in use. ENERGY: 9286000 614.9563 1800.2025 1714.0949 108.9964 -211795.6190 18047.5762 0.0000 0.0000 34546.6076 -154963.1852 299.6061 -189509.7928 -154872.4636 300.1760 -55.1669 -17.7568 563337.7371 5.5652 5.5780 PRESSURE: 9287000 61.054 -133.651 86.6717 -133.651 154.75 82.9597 86.6715 82.9591 71.3278 GPRESSURE: 9287000 75.0757 -170.497 76.6142 -69.3858 179.715 32.6451 129.988 103.781 131.349 PRESSAVG: 9287000 32.414 1.27306 -25.7274 1.27309 -40.8534 -9.30927 -25.7274 -9.30925 17.8265 GPRESSAVG: 9287000 32.4599 0.971181 -25.8735 1.50906 -40.803 -9.30297 -25.5643 -9.09443 17.9005 TIMING: 9287000 CPU: 24397.6, 0.00257268/step Wall: 24397.6, 0.00257268/step, 0.509533 hours remaining, 207.757812 MB of memory in use. ENERGY: 9287000 610.1951 1819.8398 1692.9119 105.1018 -212243.8151 18213.1989 0.0000 0.0000 34725.1728 -155077.3947 301.1547 -189802.5676 -154986.4671 300.1615 95.7106 128.7130 561780.9297 3.1290 3.1858 PRESSURE: 9288000 1.38256 -18.3716 44.676 -18.3718 45.8755 104.656 44.6763 104.656 171.458 GPRESSURE: 9288000 36.4297 29.7719 -82.9524 -92.0473 55.802 131.089 91.5805 37.0127 222.942 PRESSAVG: 9288000 14.3074 -46.6326 -13.1404 -46.6326 -18.2284 -0.223595 -13.1404 -0.223629 -13.1894 GPRESSAVG: 9288000 14.231 -46.72 -13.1012 -46.6727 -18.2968 0.0862549 -13.2862 -0.523148 -13.008 TIMING: 9288000 CPU: 24400.2, 0.00257302/step Wall: 24400.2, 0.00257302/step, 0.508885 hours remaining, 207.757812 MB of memory in use. ENERGY: 9288000 605.0740 1845.5905 1717.4873 98.2958 -212655.3805 18362.2150 0.0000 0.0000 34529.8531 -155496.8647 299.4608 -190026.7178 -155406.3552 299.1940 72.9054 105.0579 560426.5764 -5.7035 -5.6913 LDB: ============= START OF LOAD BALANCING ============== 24404.1 LDB: ============== END OF LOAD BALANCING =============== 24404.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24404.1 LDB: ============= START OF LOAD BALANCING ============== 24404.4 LDB: Largest compute 5839 load 0.020729 is 17.3% of average load 0.119764 LDB: Average compute 0.001337 is 1.1% of average load 0.119764 LDB: TIME 24404.4 LOAD: AVG 0.119764 MAX 0.162008 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.918 MB LDB: TIME 24404.4 LOAD: AVG 0.119764 MAX 0.162008 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.125 MB LDB: TIME 24404.4 LOAD: AVG 0.119764 MAX 0.162008 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.125 MB LDB: ============== END OF LOAD BALANCING =============== 24404.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24404.4 PRESSURE: 9289000 145.108 2.28607 -169.792 2.28482 -125.859 -65.5931 -169.793 -65.5943 -56.2122 GPRESSURE: 9289000 137.625 -73.2602 -167.907 14.7501 -40.3659 -43.8738 -187.545 -79.8838 -25.085 PRESSAVG: 9289000 -7.55641 10.2413 -4.66088 10.2414 -13.4987 -38.393 -4.66089 -38.3929 41.8346 GPRESSAVG: 9289000 -7.57331 10.3667 -5.03271 9.86617 -13.4261 -38.6843 -4.63429 -38.2403 41.9356 TIMING: 9289000 CPU: 24402.8, 0.00258425/step Wall: 24402.8, 0.00258425/step, 0.510388 hours remaining, 209.394531 MB of memory in use. ENERGY: 9289000 586.5922 1778.7650 1702.3188 95.5377 -212526.3093 18225.4769 0.0000 0.0000 34620.0216 -155517.5970 300.2428 -190137.6187 -155422.3340 298.7269 -12.3211 24.0582 561187.9244 6.9265 6.9787 PRESSURE: 9290000 14.6019 119.38 4.90343 119.38 167.305 91.2938 4.90365 91.2932 149.113 GPRESSURE: 9290000 69.7014 77.7643 38.0157 117.382 156.741 29.3404 -20.0823 51.059 183.469 PRESSAVG: 9290000 16.1428 24.9207 36.8655 24.9207 -3.98517 -6.98539 36.8655 -6.98544 1.6112 GPRESSAVG: 9290000 16.2937 24.4907 37.2191 25.1707 -4.21775 -6.97588 37.0488 -6.0348 1.65174 TIMING: 9290000 CPU: 24405.3, 0.00257436/step Wall: 24405.3, 0.00257436/step, 0.507722 hours remaining, 209.464844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9290000 633.2332 1889.1731 1696.7355 97.3181 -212648.1113 18397.5403 0.0000 0.0000 34172.0029 -155762.1083 296.3573 -189934.1112 -155682.1502 299.0455 110.3399 136.6370 560437.1303 4.5896 4.5759 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9290000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9290000 WRITING COORDINATES TO RESTART FILE AT STEP 9290000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9290000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9291000 143.418 102.785 11.1683 102.785 -166.655 87.5044 11.1684 87.5041 -4.06544 GPRESSURE: 9291000 184.227 153.333 -52.7066 138.258 -152.911 55.9089 22.7172 124.575 44.6656 PRESSAVG: 9291000 24.0849 36.8101 -15.6906 36.8101 -2.57756 -6.55127 -15.6906 -6.55123 -18.1457 GPRESSAVG: 9291000 24.2916 36.9464 -16.015 36.8245 -2.53922 -6.64892 -15.6723 -6.62781 -18.3283 TIMING: 9291000 CPU: 24408, 0.00262834/step Wall: 24408, 0.00262834/step, 0.517636 hours remaining, 209.464844 MB of memory in use. ENERGY: 9291000 618.0194 1821.1014 1711.6840 107.6643 -212827.9389 18326.6753 0.0000 0.0000 34607.2273 -155635.5671 300.1318 -190242.7945 -155536.0931 298.4668 -9.1007 25.3273 559260.1802 1.1206 1.1413 PRESSURE: 9292000 -120.574 -25.6139 183.995 -25.6144 160.893 127.557 183.996 127.556 145.573 GPRESSURE: 9292000 -109.436 19.0256 90.9835 -14.4941 183.64 176.926 243.448 168.797 209.535 PRESSAVG: 9292000 -7.42401 21.0059 -20.0926 21.0058 8.03327 4.266 -20.0925 4.26602 6.60762 GPRESSAVG: 9292000 -7.66709 20.5657 -19.9531 21.1453 8.43946 4.55883 -20.0079 4.00638 6.57437 TIMING: 9292000 CPU: 24410.5, 0.00257153/step Wall: 24410.5, 0.00257153/step, 0.505734 hours remaining, 209.464844 MB of memory in use. ENERGY: 9292000 567.1237 1811.3659 1710.3592 97.3277 -212875.0017 18363.3796 0.0000 0.0000 34499.1726 -155826.2731 299.1947 -190325.4457 -155736.1048 297.5781 61.9643 94.5797 561053.3209 2.4056 2.4489 LDB: ============= START OF LOAD BALANCING ============== 24414.5 LDB: ============== END OF LOAD BALANCING =============== 24414.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24414.5 LDB: ============= START OF LOAD BALANCING ============== 24414.7 LDB: Largest compute 5839 load 0.020037 is 16.7% of average load 0.119759 LDB: Average compute 0.001334 is 1.1% of average load 0.119759 LDB: TIME 24414.7 LOAD: AVG 0.119759 MAX 0.161162 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.559 MB LDB: TIME 24414.7 LOAD: AVG 0.119759 MAX 0.161162 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.633 MB LDB: TIME 24414.7 LOAD: AVG 0.119759 MAX 0.161162 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.633 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24414.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24414.7 PRESSURE: 9293000 116.437 -6.3034 -50.5296 -6.30367 -0.017352 11.1935 -50.5301 11.1928 -142.716 GPRESSURE: 9293000 137.998 88.0886 -8.45283 -68.1524 24.1192 -6.6402 -40.5757 -31.0278 -99.4669 PRESSAVG: 9293000 -34.4497 12.5226 8.59466 12.5226 30.3094 -11.0613 8.59468 -11.0613 0.613678 GPRESSAVG: 9293000 -34.3803 13.256 8.61648 11.8431 30.1678 -11.3753 8.35946 -11.0291 0.498998 TIMING: 9293000 CPU: 24413.1, 0.00258446/step Wall: 24413.1, 0.00258446/step, 0.50756 hours remaining, 209.996094 MB of memory in use. ENERGY: 9293000 608.9130 1806.9625 1725.3008 111.9375 -212527.2960 18249.4223 0.0000 0.0000 34468.2841 -155556.4758 298.9268 -190024.7599 -155469.8029 298.2474 -8.7655 20.8835 563116.0157 -1.1755 -1.2378 PRESSURE: 9294000 -275.81 12.0713 -61.4564 12.0708 122.929 33.7149 -61.4556 33.7146 -222.628 GPRESSURE: 9294000 -267.445 -24.1628 -95.3542 119.343 179.679 36.0509 -47.2843 -29.4553 -206.755 PRESSAVG: 9294000 -2.28198 25.3964 -8.62462 25.3964 34.2872 -6.34216 -8.62463 -6.34214 -30.9686 GPRESSAVG: 9294000 -2.33802 24.9323 -9.0786 25.9115 34.0762 -6.22021 -8.2119 -6.79009 -30.9142 TIMING: 9294000 CPU: 24415.7, 0.00257161/step Wall: 24415.7, 0.00257161/step, 0.50432 hours remaining, 210.195312 MB of memory in use. ENERGY: 9294000 576.4612 1809.9680 1682.1688 110.5913 -212127.1539 18043.3470 0.0000 0.0000 34574.4515 -155330.1661 299.8476 -189904.6176 -155231.3446 299.2418 -125.1696 -98.1735 561544.3422 0.3455 0.2747 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9295000 WRITING COORDINATES TO RESTART FILE AT STEP 9295000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9295000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9295000 327.821 -91.3007 -168.016 -91.3011 372.135 -20.6167 -168.017 -20.6175 112.544 GPRESSURE: 9295000 399.465 -65.7718 -216.786 -26.0702 336.044 -40.4649 -139.403 39.1817 169.024 PRESSAVG: 9295000 15.7103 -12.2355 3.09501 -12.2355 35.777 -6.73655 3.09502 -6.73656 -48.8395 GPRESSAVG: 9295000 15.7899 -11.6634 3.41748 -12.4361 35.7465 -6.70885 2.56483 -6.36237 -48.9256 TIMING: 9295000 CPU: 24418.3, 0.00260766/step Wall: 24418.3, 0.00260766/step, 0.510667 hours remaining, 210.195312 MB of memory in use. ENERGY: 9295000 604.3907 1781.0942 1715.5085 97.5872 -212902.0814 18895.3305 0.0000 0.0000 34480.2486 -155327.9219 299.0306 -189808.1705 -155239.8129 299.8291 270.8333 301.5112 561863.0355 0.8826 0.8703 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9295000 PRESSURE: 9296000 -116.199 148.426 45.7765 148.424 121.649 -180.152 45.7759 -180.151 94.4109 GPRESSURE: 9296000 -38.846 191.052 -58.0122 146.047 142.181 -245.177 35.4207 -154.848 103.88 PRESSAVG: 9296000 26.2991 32.7961 -14.6213 32.7961 0.52637 -13.4875 -14.6213 -13.4875 -18.7231 GPRESSAVG: 9296000 26.1245 32.422 -14.8392 32.6852 0.671348 -13.8623 -14.6075 -12.8894 -18.6474 TIMING: 9296000 CPU: 24420.9, 0.00256905/step Wall: 24420.9, 0.00256905/step, 0.502392 hours remaining, 210.195312 MB of memory in use. ENERGY: 9296000 630.8533 1839.8125 1689.6512 121.6908 -212437.9608 18272.0646 0.0000 0.0000 34556.4156 -155327.4727 299.6912 -189883.8884 -155231.2062 300.3117 33.2869 69.0717 560637.7468 2.7008 2.7161 LDB: ============= START OF LOAD BALANCING ============== 24424.8 LDB: ============== END OF LOAD BALANCING =============== 24424.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24424.8 LDB: ============= START OF LOAD BALANCING ============== 24425 LDB: Largest compute 5839 load 0.020201 is 16.9% of average load 0.119656 LDB: Average compute 0.001335 is 1.1% of average load 0.119656 LDB: TIME 24425 LOAD: AVG 0.119656 MAX 0.161524 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.543 MB LDB: TIME 24425 LOAD: AVG 0.119656 MAX 0.161524 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.543 MB LDB: TIME 24425 LOAD: AVG 0.119656 MAX 0.161524 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.543 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24425 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24425 PRESSURE: 9297000 -127.512 -81.6859 162.567 -81.6857 -89.687 -6.16614 162.569 -6.16591 51.7923 GPRESSURE: 9297000 -88.4684 -129.532 147.838 -27.9137 -92.5379 -64.4108 153.354 16.6781 130.174 PRESSAVG: 9297000 -20.4414 33.7179 -22.5113 33.7179 10.7804 -10.5796 -22.5113 -10.5795 11.6991 GPRESSAVG: 9297000 -20.3068 33.7888 -22.3467 33.8988 10.7344 -10.1895 -22.346 -11.5055 11.5132 TIMING: 9297000 CPU: 24423.4, 0.00258471/step Wall: 24423.4, 0.00258471/step, 0.504736 hours remaining, 207.804688 MB of memory in use. ENERGY: 9297000 613.4045 1780.8982 1706.9297 104.5711 -212359.5332 18335.8058 0.0000 0.0000 34441.1397 -155376.7841 298.6914 -189817.9238 -155286.5464 299.1765 -55.1354 -16.9442 562122.8195 0.6794 0.6469 PRESSURE: 9298000 159.135 -47.502 7.0827 -47.5037 300.242 -65.5893 7.08264 -65.5883 -62.8015 GPRESSURE: 9298000 211.563 -75.0802 14.9439 -79.7691 353.4 -52.5649 1.12715 -88.1613 -68.2873 PRESSAVG: 9298000 15.2374 -11.1808 10.8865 -11.1808 23.7949 -8.63492 10.8865 -8.63492 -24.9986 GPRESSAVG: 9298000 15.0145 -10.9573 10.7923 -11.0997 23.8678 -8.48056 10.9736 -8.5087 -24.9801 TIMING: 9298000 CPU: 24426, 0.00257096/step Wall: 24426, 0.00257096/step, 0.501337 hours remaining, 208.007812 MB of memory in use. ENERGY: 9298000 621.7726 1745.1339 1704.1979 111.5856 -212045.3001 18350.0221 0.0000 0.0000 34492.5967 -155019.9913 299.1377 -189512.5880 -154930.3580 299.7455 132.1917 165.5583 562036.9624 4.6779 4.6341 PRESSURE: 9299000 -149.727 171.708 46.3227 171.708 -158.406 -76.7271 46.3228 -76.727 -215.91 GPRESSURE: 9299000 -121.591 169.763 105.421 131.024 -100.283 -140.443 69.7963 17.4828 -196.248 PRESSAVG: 9299000 15.8745 -0.665604 -7.58494 -0.665578 -13.2465 -35.9477 -7.58496 -35.9477 2.80133 GPRESSAVG: 9299000 15.9178 -0.694463 -7.21336 -1.0256 -13.4936 -36.4067 -8.12203 -35.3162 2.77803 TIMING: 9299000 CPU: 24428.6, 0.0025611/step Wall: 24428.6, 0.0025611/step, 0.498704 hours remaining, 208.062500 MB of memory in use. ENERGY: 9299000 593.7843 1841.7080 1695.6028 98.0686 -211911.8684 18026.1548 0.0000 0.0000 34589.2628 -155067.2871 299.9760 -189656.5499 -154972.7825 300.1184 -174.6812 -139.3740 562801.2693 1.8098 1.7341 PRESSURE: 9300000 -9.27509 -10.2559 74.7512 -10.254 -101.797 195.887 74.7502 195.887 244.236 GPRESSURE: 9300000 47.5942 -62.0086 91.8133 90.3675 -47.8592 102.855 78.854 155.675 237.437 PRESSAVG: 9300000 -15.6876 18.499 -0.193136 18.499 25.2158 -21.5914 -0.193158 -21.5914 6.65917 GPRESSAVG: 9300000 -15.8104 18.8479 -0.427978 18.6207 25.555 -21.463 0.12945 -22.0873 6.33598 TIMING: 9300000 CPU: 24431.1, 0.0025756/step Wall: 24431.1, 0.0025756/step, 0.500811 hours remaining, 208.062500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9300000 610.3183 1793.3646 1722.1892 95.9286 -212415.3295 18439.8909 0.0000 0.0000 34627.1710 -155126.4669 300.3048 -189753.6379 -155040.8671 300.1568 44.3880 79.0572 561479.5592 5.3958 5.3602 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9300000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9300000 WRITING COORDINATES TO RESTART FILE AT STEP 9300000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9300000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 24435.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 24435.1 LDB: =============== DONE WITH MIGRATION ================ 24435.1 LDB: ============= START OF LOAD BALANCING ============== 24435.3 LDB: Largest compute 5839 load 0.020581 is 17.2% of average load 0.119652 LDB: Average compute 0.001335 is 1.1% of average load 0.119652 LDB: TIME 24435.4 LOAD: AVG 0.119652 MAX 0.161903 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.848 MB LDB: TIME 24435.4 LOAD: AVG 0.119652 MAX 0.161903 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.848 MB LDB: TIME 24435.4 LOAD: AVG 0.119652 MAX 0.161903 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.848 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24435.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24435.4 PRESSURE: 9301000 -447.917 19.9014 -105.297 19.9008 -73.9277 -189.007 -105.297 -189.007 -157.674 GPRESSURE: 9301000 -376.921 51.4851 -155.37 78.9362 -56.4997 -228.542 -91.4865 -150.692 -142.955 PRESSAVG: 9301000 8.43111 33.4572 -2.4263 33.4572 22.5042 3.42437 -2.4263 3.42434 -27.4361 GPRESSAVG: 9301000 8.32072 32.9907 -2.01527 33.5498 22.5263 3.15045 -2.77169 3.85868 -27.2437 TIMING: 9301000 CPU: 24433.7, 0.00259773/step Wall: 24433.7, 0.00259773/step, 0.504392 hours remaining, 208.312500 MB of memory in use. ENERGY: 9301000 611.6589 1784.4802 1702.6158 99.8833 -212355.5597 18066.4611 0.0000 0.0000 34569.8538 -155520.6065 299.8077 -190090.4604 -155420.9992 299.2647 -226.5063 -192.1252 562447.2463 1.1664 1.2011 PRESSURE: 9302000 -66.0046 109.936 -151.28 109.936 56.3146 42.2196 -151.279 42.22 -65.2722 GPRESSURE: 9302000 -23.2871 155.368 -106.517 108.505 93.6165 -0.378633 -211.957 51.6858 -45.8656 PRESSAVG: 9302000 -38.453 28.5972 16.3385 28.5972 34.8155 1.0729 16.3385 1.07295 8.351 GPRESSAVG: 9302000 -38.4772 28.3444 16.5506 28.6291 35.1028 1.36338 16.1291 0.906024 8.04639 TIMING: 9302000 CPU: 24436.3, 0.00256784/step Wall: 24436.3, 0.00256784/step, 0.497876 hours remaining, 208.328125 MB of memory in use. ENERGY: 9302000 641.2840 1733.8613 1730.5307 105.0827 -212537.9878 18463.7631 0.0000 0.0000 34512.6300 -155350.8359 299.3114 -189863.4660 -155260.8859 299.5258 -24.9874 8.1546 561275.6723 1.5712 1.5573 PRESSURE: 9303000 75.2084 -89.8375 37.3317 -89.8381 -25.7212 200.9 37.331 200.899 66.4626 GPRESSURE: 9303000 111.564 12.7454 -4.54042 -94.8077 33.72 140.485 63.9175 210.898 75.3007 PRESSAVG: 9303000 19.7578 23.5865 16.1121 23.5865 -28.8389 8.09493 16.1121 8.09485 2.6635 GPRESSAVG: 9303000 19.7869 23.8739 16.229 23.747 -29.3396 8.06689 16.1361 8.34779 2.95927 TIMING: 9303000 CPU: 24438.9, 0.00256035/step Wall: 24438.9, 0.00256035/step, 0.495712 hours remaining, 208.328125 MB of memory in use. ENERGY: 9303000 652.0132 1801.7741 1690.2222 92.5833 -212869.5374 18476.8610 0.0000 0.0000 34683.7003 -155472.3833 300.7950 -190156.0835 -155373.9193 299.2386 38.6500 73.5282 559603.2056 -2.1392 -2.1978 PRESSURE: 9304000 -282.497 1.11657 32.4117 1.11549 -137.981 73.555 32.4128 73.5544 -63.6284 GPRESSURE: 9304000 -217.954 30.1526 -16.9038 49.4209 -101.375 113.88 67.7857 155.918 -49.6088 PRESSAVG: 9304000 -8.63109 27.3297 11.3507 27.3297 18.0465 39.1049 11.3507 39.1049 9.38277 GPRESSAVG: 9304000 -8.76024 27.2253 11.248 27.0705 18.0141 39.5029 11.2899 38.645 9.31819 TIMING: 9304000 CPU: 24441.4, 0.00257125/step Wall: 24441.4, 0.00257125/step, 0.497108 hours remaining, 208.328125 MB of memory in use. ENERGY: 9304000 598.6985 1735.8519 1707.1388 99.3081 -212159.2978 18022.6455 0.0000 0.0000 34348.9799 -155646.6751 297.8922 -189995.6550 -155555.8163 298.9193 -161.3689 -122.9792 562043.6389 6.2661 6.1907 LDB: ============= START OF LOAD BALANCING ============== 24445.4 LDB: ============== END OF LOAD BALANCING =============== 24445.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24445.4 LDB: ============= START OF LOAD BALANCING ============== 24445.6 LDB: Largest compute 5839 load 0.021032 is 17.6% of average load 0.119698 LDB: Average compute 0.001336 is 1.1% of average load 0.119698 LDB: TIME 24445.6 LOAD: AVG 0.119698 MAX 0.161787 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.383 MB LDB: TIME 24445.6 LOAD: AVG 0.119698 MAX 0.161787 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.457 MB LDB: TIME 24445.6 LOAD: AVG 0.119698 MAX 0.161787 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.457 MB LDB: ============== END OF LOAD BALANCING =============== 24445.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24445.6 PRESSURE: 9305000 -156.208 -15.3069 67.0356 -15.3072 -185.185 -83.4464 67.0353 -83.4447 -92.2908 GPRESSURE: 9305000 -113.313 14.5271 108.871 -1.39156 -136.268 -6.41939 51.5888 -38.652 -95.5573 PRESSAVG: 9305000 13.9013 12.7269 -11.888 12.7269 -38.7516 -20.7936 -11.888 -20.7936 26.753 GPRESSAVG: 9305000 13.7684 12.6466 -12.0814 12.8754 -38.4128 -20.9731 -11.884 -20.9467 26.6496 TIMING: 9305000 CPU: 24444, 0.00258851/step Wall: 24444, 0.00258851/step, 0.499726 hours remaining, 208.328125 MB of memory in use. ENERGY: 9305000 631.0685 1753.0629 1695.4995 82.0741 -212351.7549 18101.3012 0.0000 0.0000 34387.0404 -155701.7083 298.2222 -190088.7487 -155602.7521 298.2820 -144.5615 -115.0460 560899.5823 0.6342 0.6684 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9305000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9305000 WRITING COORDINATES TO RESTART FILE AT STEP 9305000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9305000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9306000 -45.9309 -218.845 103.743 -218.845 -58.0004 -9.07891 103.742 -9.07999 -128.88 GPRESSURE: 9306000 13.3525 -257.113 122.03 -203.883 -2.60903 3.4783 79.8058 17.3385 -132.558 PRESSAVG: 9306000 -3.95042 1.93325 7.55215 1.93326 23.6934 41.9187 7.55211 41.9187 -6.98315 GPRESSAVG: 9306000 -3.9929 1.6076 7.72122 1.77478 23.5455 42.2013 7.33101 42.009 -6.79765 TIMING: 9306000 CPU: 24448.9, 0.00489953/step Wall: 24448.9, 0.00489953/step, 0.94452 hours remaining, 208.488281 MB of memory in use. ENERGY: 9306000 625.3886 1753.9843 1712.7557 105.4178 -212474.4921 18310.9811 0.0000 0.0000 34581.7132 -155384.2515 299.9106 -189965.9647 -155287.0548 299.0595 -77.6036 -40.6050 562315.3612 4.2533 4.2516 PRESSURE: 9307000 27.572 106.224 38.965 106.224 36.3205 47.2663 38.9654 47.2679 81.4176 GPRESSURE: 9307000 66.8658 57.0212 -1.30292 179.576 79.4791 30.9103 4.73047 30.2289 94.0401 PRESSAVG: 9307000 -20.7956 1.40674 22.5153 1.40673 2.89476 -6.7105 22.5153 -6.71048 0.867101 GPRESSAVG: 9307000 -20.8963 1.8052 22.3022 1.56314 2.80833 -6.74262 22.5598 -6.84642 0.985824 TIMING: 9307000 CPU: 24451.5, 0.00257453/step Wall: 24451.5, 0.00257453/step, 0.495597 hours remaining, 208.523438 MB of memory in use. ENERGY: 9307000 599.8369 1740.0665 1739.1943 93.0875 -212188.2178 18399.9500 0.0000 0.0000 34386.8500 -155229.2328 298.2206 -189616.0828 -155135.0324 299.7763 48.4367 80.1284 562355.7138 -5.6779 -5.7007 PRESSURE: 9308000 -373.407 77.0757 11.9639 77.0751 -170.735 5.70588 11.9642 5.7059 -376.767 GPRESSURE: 9308000 -366.541 113.297 8.1661 91.439 -128.13 -1.96202 69.1562 -83.7645 -323.065 PRESSAVG: 9308000 -12.8735 -3.62525 -29.2136 -3.6252 -0.139291 -5.00156 -29.2136 -5.00155 8.01946 GPRESSAVG: 9308000 -12.919 -3.37954 -29.2645 -3.74894 -0.062488 -5.51059 -28.7397 -4.62165 7.95328 TIMING: 9308000 CPU: 24454.1, 0.00257724/step Wall: 24454.1, 0.00257724/step, 0.495403 hours remaining, 208.523438 MB of memory in use. ENERGY: 9308000 601.9935 1784.1150 1709.2750 96.3266 -211571.3590 17684.9344 0.0000 0.0000 34459.7377 -155234.9768 298.8527 -189694.7145 -155148.4312 299.8266 -306.9700 -272.5788 563593.2392 -1.6644 -1.6761 LDB: ============= START OF LOAD BALANCING ============== 24458 LDB: ============== END OF LOAD BALANCING =============== 24458 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24458 LDB: ============= START OF LOAD BALANCING ============== 24458.3 LDB: Largest compute 5839 load 0.021983 is 18.4% of average load 0.119737 LDB: Average compute 0.001334 is 1.1% of average load 0.119737 LDB: TIME 24458.3 LOAD: AVG 0.119737 MAX 0.163965 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.195 MB LDB: TIME 24458.3 LOAD: AVG 0.119737 MAX 0.163965 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.398 MB LDB: TIME 24458.3 LOAD: AVG 0.119737 MAX 0.163965 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.398 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24458.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24458.3 PRESSURE: 9309000 10.4177 -88.4228 37.575 -88.4233 -142.223 -32.934 37.5757 -32.9334 29.3448 GPRESSURE: 9309000 -14.6916 -141.165 -24.7902 -15.5458 -111.899 -36.8282 63.2136 -34.8453 111.075 PRESSAVG: 9309000 -12.7484 19.3318 20.8151 19.3318 -1.86987 -12.9225 20.8152 -12.9225 26.0485 GPRESSAVG: 9309000 -13.0012 19.1611 20.3534 19.8103 -1.41048 -12.6328 20.3752 -12.9619 26.0228 TIMING: 9309000 CPU: 24456.7, 0.00258902/step Wall: 24456.7, 0.00258902/step, 0.496948 hours remaining, 208.628906 MB of memory in use. ENERGY: 9309000 577.0432 1808.8472 1748.9939 108.5375 -212135.1671 18226.3592 0.0000 0.0000 34333.5711 -155331.8151 297.7585 -189665.3861 -155234.9572 299.6738 -34.1536 -5.1719 562204.5453 3.8101 3.8704 PRESSURE: 9310000 -175.286 99.9146 65.4189 99.9153 -124.508 -49.6485 65.418 -49.6506 -220.331 GPRESSURE: 9310000 -173.247 146.179 -19.0927 47.2164 -101.23 -11.3689 41.7309 -66.8473 -138.986 PRESSAVG: 9310000 4.16147 14.3637 19.3908 14.3637 -3.74969 -12.191 19.3908 -12.191 11.4553 GPRESSAVG: 9310000 4.47201 14.117 19.4259 13.5641 -3.86477 -12.3581 19.4323 -12.3964 11.259 TIMING: 9310000 CPU: 24459.2, 0.00256485/step Wall: 24459.2, 0.00256485/step, 0.491596 hours remaining, 208.925781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9310000 603.8737 1752.2333 1726.6430 111.7479 -211977.7114 17930.8669 0.0000 0.0000 34608.8019 -155243.5447 300.1455 -189852.3466 -155152.4408 299.3432 -173.3753 -137.8210 561448.0757 3.9557 3.9554 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9310000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9310000 WRITING COORDINATES TO RESTART FILE AT STEP 9310000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9310000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9311000 -106.667 161.619 170.735 161.62 -22.2637 74.6078 170.736 74.6072 15.0725 GPRESSURE: 9311000 -83.4877 168.933 155.051 192.753 68.5249 57.08 125.655 196.876 2.15674 PRESSAVG: 9311000 31.7381 6.06147 -3.92291 6.06147 19.4546 11.8863 -3.92292 11.8862 -35.1198 GPRESSAVG: 9311000 31.6259 6.47579 -3.27877 6.05885 19.4083 12.5443 -3.89222 11.3498 -34.9941 TIMING: 9311000 CPU: 24461.8, 0.00259813/step Wall: 24461.8, 0.00259813/step, 0.497253 hours remaining, 209.050781 MB of memory in use. ENERGY: 9311000 605.1592 1790.2963 1733.8502 101.6083 -212015.0102 18228.8161 0.0000 0.0000 34230.3200 -155324.9601 296.8631 -189555.2802 -155232.8595 299.5956 -37.9527 -4.2687 561767.2884 5.3576 5.3467 PRESSURE: 9312000 2.85927 60.617 -165.952 60.6188 -143.261 -41.2953 -165.951 -41.295 -318.691 GPRESSURE: 9312000 48.2925 110.22 -205.34 11.9666 -143.316 73.0916 -73.4865 -121.467 -257.991 PRESSAVG: 9312000 -1.3636 -9.88678 22.0842 -9.88676 -1.01723 22.2179 22.0842 22.2179 -18.012 GPRESSAVG: 9312000 -1.26572 -9.71339 21.6981 -10.1717 -0.987208 21.9316 21.9862 22.8893 -18.0499 TIMING: 9312000 CPU: 24464.4, 0.00257086/step Wall: 24464.4, 0.00257086/step, 0.491321 hours remaining, 209.050781 MB of memory in use. ENERGY: 9312000 584.7828 1731.7996 1725.2363 99.9605 -211853.3236 17967.0160 0.0000 0.0000 34431.8015 -155312.7270 298.6104 -189744.5285 -155219.6950 298.4662 -153.0309 -117.6716 562691.4325 -6.7976 -6.7676 LDB: ============= START OF LOAD BALANCING ============== 24468.3 LDB: ============== END OF LOAD BALANCING =============== 24468.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24468.3 LDB: ============= START OF LOAD BALANCING ============== 24468.6 LDB: Largest compute 5839 load 0.021684 is 18.1% of average load 0.119608 LDB: Average compute 0.001340 is 1.1% of average load 0.119608 LDB: TIME 24468.6 LOAD: AVG 0.119608 MAX 0.163622 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.621 MB LDB: TIME 24468.6 LOAD: AVG 0.119608 MAX 0.163622 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.621 MB LDB: TIME 24468.6 LOAD: AVG 0.119608 MAX 0.163622 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.621 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24468.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24468.6 PRESSURE: 9313000 -75.9063 -57.9115 -55.7225 -57.9127 -8.12312 135.454 -55.7229 135.455 29.6479 GPRESSURE: 9313000 13.7788 -49.0281 -24.5525 -23.1663 -36.8753 99.2943 -103.467 140.136 58.0061 PRESSAVG: 9313000 -5.5741 -19.8038 -3.59563 -19.8038 14.3231 -19.4643 -3.59567 -19.4643 -0.510092 GPRESSAVG: 9313000 -5.52339 -20.1406 -3.07965 -19.822 14.2239 -19.3655 -3.73374 -20.0658 -0.388048 TIMING: 9313000 CPU: 24467, 0.00258716/step Wall: 24467, 0.00258716/step, 0.493716 hours remaining, 208.585938 MB of memory in use. ENERGY: 9313000 562.6528 1786.9071 1726.0703 111.9197 -212133.2840 18190.6751 0.0000 0.0000 34359.0226 -155396.0364 297.9793 -189755.0590 -155303.3078 299.0551 -18.1272 11.6365 561780.7136 2.7463 2.7708 PRESSURE: 9314000 151.305 -51.2058 -107.264 -51.2048 56.077 2.15477 -107.262 2.15469 157.963 GPRESSURE: 9314000 202.84 -61.9503 -143.5 -22.6288 107.947 -1.98521 -98.9116 -8.05644 157.717 PRESSAVG: 9314000 42.7478 -2.87214 -32.15 -2.87216 -18.6791 -7.491 -32.15 -7.49097 -25.9369 GPRESSAVG: 9314000 42.5847 -2.90429 -32.1279 -2.52941 -18.6135 -7.93083 -31.7945 -6.77705 -25.9403 TIMING: 9314000 CPU: 24469.6, 0.00257343/step Wall: 24469.6, 0.00257343/step, 0.490381 hours remaining, 208.789062 MB of memory in use. ENERGY: 9314000 591.7213 1819.4306 1710.7767 103.6727 -212487.3786 18287.1425 0.0000 0.0000 34692.1382 -155282.4966 300.8682 -189974.6348 -155185.6813 298.9536 121.7816 156.1683 560089.4100 -0.6227 -0.6564 PRESSURE: 9315000 -219.778 174.485 254.254 174.485 48.3528 -55.5776 254.254 -55.5775 78.7375 GPRESSURE: 9315000 -222.803 234.776 155.673 183.605 67.0407 -30.7132 239.41 -121.266 168.563 PRESSAVG: 9315000 1.19206 -5.23644 -1.60131 -5.23641 8.54679 -7.31281 -1.60129 -7.31284 -3.9609 GPRESSAVG: 9315000 0.916213 -4.96827 -1.76308 -5.36076 8.45791 -7.35336 -1.50629 -7.73402 -3.55121 TIMING: 9315000 CPU: 24472.1, 0.00257149/step Wall: 24472.1, 0.00257149/step, 0.489297 hours remaining, 208.789062 MB of memory in use. ENERGY: 9315000 626.3305 1821.3023 1734.2116 111.5578 -212400.6779 18226.3103 0.0000 0.0000 34601.4884 -155279.4768 300.0821 -189880.9652 -155193.3510 299.4800 -30.8958 4.2670 561814.9337 1.9260 1.9410 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9315000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9315000 WRITING COORDINATES TO RESTART FILE AT STEP 9315000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9315000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9316000 -45.7546 -19.607 -191.463 -19.6072 -285.743 24.6831 -191.462 24.6837 -279.044 GPRESSURE: 9316000 -49.2998 -65.2711 -192.178 -45.8622 -201.928 70.2177 -45.8425 45.9886 -242.183 PRESSAVG: 9316000 32.9824 -28.0034 -3.32032 -28.0034 -14.6151 8.93731 -3.32029 8.93729 -4.23336 GPRESSAVG: 9316000 33.0304 -28.151 -3.12469 -27.9771 -14.5123 9.46919 -3.76567 8.8758 -4.37835 TIMING: 9316000 CPU: 24474.7, 0.00259595/step Wall: 24474.7, 0.00259595/step, 0.493231 hours remaining, 208.789062 MB of memory in use. ENERGY: 9316000 619.9210 1816.4078 1700.1777 104.2021 -211960.8704 17887.2287 0.0000 0.0000 34611.1360 -155221.7971 300.1657 -189832.9331 -155119.8783 299.4354 -203.5141 -164.4705 562214.7861 4.7113 4.7133 LDB: ============= START OF LOAD BALANCING ============== 24478.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 24478.7 LDB: =============== DONE WITH MIGRATION ================ 24478.7 LDB: ============= START OF LOAD BALANCING ============== 24478.9 LDB: Largest compute 5839 load 0.021530 is 18.0% of average load 0.119681 LDB: Average compute 0.001331 is 1.1% of average load 0.119681 LDB: TIME 24478.9 LOAD: AVG 0.119681 MAX 0.163192 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.195 MB LDB: TIME 24478.9 LOAD: AVG 0.119681 MAX 0.163192 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.398 MB LDB: TIME 24478.9 LOAD: AVG 0.119681 MAX 0.163192 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.398 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24478.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24478.9 PRESSURE: 9317000 212.165 -38.1021 -14.0889 -38.1026 246.856 47.6281 -14.0887 47.6298 231.868 GPRESSURE: 9317000 252.133 10.9967 -27.275 -59.1739 262.37 137.978 -93.6307 -17.5772 281.506 PRESSAVG: 9317000 -10.8892 10.8012 -14.8874 10.8012 21.3081 -0.352233 -14.8874 -0.352247 -9.55916 GPRESSAVG: 9317000 -10.728 10.742 -14.5888 10.5635 21.2551 -0.944036 -14.6174 -0.346852 -9.70954 TIMING: 9317000 CPU: 24477.3, 0.00258952/step Wall: 24477.3, 0.00258952/step, 0.49129 hours remaining, 207.011719 MB of memory in use. ENERGY: 9317000 588.2655 1764.1457 1722.6602 101.9141 -212546.5958 18516.1692 0.0000 0.0000 34550.3173 -155303.1239 299.6383 -189853.4412 -155208.1687 299.4799 230.2963 265.3363 560363.7329 0.2866 0.2725 PRESSURE: 9318000 149.354 49.2229 66.9281 49.2226 -225.945 94.6633 66.9277 94.6615 -39.0804 GPRESSURE: 9318000 189.282 109.201 70.5904 22.0864 -189.531 5.9683 123.398 210.717 -21.2507 PRESSAVG: 9318000 -21.1848 -14.7345 16.8258 -14.7345 17.5487 -17.0043 16.8258 -17.0043 6.46953 GPRESSAVG: 9318000 -21.3368 -14.1404 16.303 -15.2175 17.7256 -16.8727 16.9048 -17.2486 6.37622 TIMING: 9318000 CPU: 24479.9, 0.00256394/step Wall: 24479.9, 0.00256394/step, 0.485725 hours remaining, 207.011719 MB of memory in use. ENERGY: 9318000 590.2658 1800.7773 1727.1816 96.2984 -212231.8357 18292.5632 0.0000 0.0000 34489.7224 -155235.0270 299.1128 -189724.7494 -155138.5967 300.1027 -38.5570 -7.1665 562382.6723 0.9445 0.9217 PRESSURE: 9319000 -85.7442 94.0005 -78.7512 94.0015 -161.691 -66.5718 -78.7509 -66.5735 64.0955 GPRESSURE: 9319000 -71.7807 84.2298 33.8987 63.3678 -99.1092 -70.8622 -76.9695 -101.213 80.2945 PRESSAVG: 9319000 -13.2066 -15.182 17.025 -15.182 37.4858 -1.73869 17.0251 -1.73867 -9.23209 GPRESSAVG: 9319000 -12.9568 -15.4873 17.1274 -14.6955 37.1119 -1.48908 16.8195 -1.32136 -9.07704 TIMING: 9319000 CPU: 24482.5, 0.00255946/step Wall: 24482.5, 0.00255946/step, 0.484164 hours remaining, 207.011719 MB of memory in use. ENERGY: 9319000 598.3368 1855.0139 1713.9604 106.7686 -212119.5363 18190.8096 0.0000 0.0000 34412.1190 -155242.5280 298.4397 -189654.6470 -155146.3029 299.6876 -61.1133 -30.1984 561943.7746 5.0157 5.0260 PRESSURE: 9320000 -40.3186 182.711 -88.2868 182.711 39.659 145.379 -88.2873 145.378 28.3193 GPRESSURE: 9320000 -47.5161 110.842 -50.932 178.192 85.371 162.759 -136.846 198.708 89.1615 PRESSAVG: 9320000 38.1787 -10.7219 38.2131 -10.722 -27.0821 -4.14778 38.2131 -4.14774 -3.57245 GPRESSAVG: 9320000 37.7558 -10.7947 37.8034 -10.8007 -27.0872 -4.20327 38.0044 -4.17611 -3.44106 TIMING: 9320000 CPU: 24485, 0.00257143/step Wall: 24485, 0.00257143/step, 0.485714 hours remaining, 207.011719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9320000 620.2465 1781.9042 1721.4767 100.3553 -212512.3833 18236.7060 0.0000 0.0000 34469.7863 -155581.9082 298.9399 -190051.6945 -155490.4037 299.3412 9.2199 42.3388 561869.9359 2.5081 2.4092 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9320000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9320000 WRITING COORDINATES TO RESTART FILE AT STEP 9320000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9320000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 24489 LDB: ============== END OF LOAD BALANCING =============== 24489 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24489 LDB: ============= START OF LOAD BALANCING ============== 24489.3 LDB: Largest compute 5839 load 0.021261 is 17.8% of average load 0.119629 LDB: Average compute 0.001332 is 1.1% of average load 0.119629 LDB: TIME 24489.3 LOAD: AVG 0.119629 MAX 0.162911 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.066 MB LDB: TIME 24489.3 LOAD: AVG 0.119629 MAX 0.162911 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.211 MB LDB: TIME 24489.3 LOAD: AVG 0.119629 MAX 0.162911 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.211 MB LDB: ============== END OF LOAD BALANCING =============== 24489.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24489.3 PRESSURE: 9321000 86.2766 102.573 31.2982 102.572 -374.197 84.0266 31.2978 84.0272 -289.174 GPRESSURE: 9321000 146.074 161.315 -7.99673 133.578 -356.054 142.518 14.2695 51.9502 -260.621 PRESSAVG: 9321000 15.5356 42.245 -7.08295 42.245 -18.6311 -47.1929 -7.08292 -47.193 -1.26764 GPRESSAVG: 9321000 15.6017 42.5688 -6.92592 41.7013 -18.425 -47.3558 -6.63041 -47.2416 -1.57885 TIMING: 9321000 CPU: 24487.7, 0.00266533/step Wall: 24487.7, 0.00266533/step, 0.502712 hours remaining, 210.148438 MB of memory in use. ENERGY: 9321000 623.7888 1731.4653 1719.6270 95.8043 -211961.6336 17958.4476 0.0000 0.0000 34523.1696 -155309.3312 299.4028 -189832.5007 -155215.1082 299.2700 -192.3649 -156.8672 561221.3218 -1.4544 -1.4674 PRESSURE: 9322000 -324.627 45.0363 218.008 45.0368 -161.562 50.4089 218.008 50.4097 -189.326 GPRESSURE: 9322000 -320.575 26.5195 225.698 -7.53174 -144.598 77.5702 136.72 53.4823 -126.437 PRESSAVG: 9322000 -11.5872 0.0157556 21.2704 0.0157283 -11.5332 -12.3544 21.2704 -12.3543 36.1543 GPRESSAVG: 9322000 -11.3366 -0.187085 21.4226 0.435422 -11.7906 -12.5101 20.926 -12.3822 36.0989 TIMING: 9322000 CPU: 24490.3, 0.0025685/step Wall: 24490.3, 0.0025685/step, 0.483734 hours remaining, 210.332031 MB of memory in use. ENERGY: 9322000 604.5412 1808.0367 1737.5674 92.5406 -211991.1246 17930.2787 0.0000 0.0000 34574.0312 -155244.1290 299.8439 -189818.1601 -155152.1726 299.3025 -225.1714 -197.2033 562994.7492 4.3446 4.3239 PRESSURE: 9323000 144.151 54.0862 -89.0154 54.0876 269.935 -25.6742 -89.016 -25.6747 126.883 GPRESSURE: 9323000 219.113 -28.3438 38.1752 89.5925 228.901 -124.577 -175.581 18.6787 192.08 PRESSAVG: 9323000 -8.43645 9.60071 -11.7435 9.60073 -4.30588 -10.0894 -11.7435 -10.0894 17.7066 GPRESSAVG: 9323000 -8.52703 9.90218 -11.5133 9.69223 -4.29716 -9.83827 -11.7231 -9.79826 17.75 TIMING: 9323000 CPU: 24492.8, 0.00256959/step Wall: 24492.8, 0.00256959/step, 0.483226 hours remaining, 210.332031 MB of memory in use. ENERGY: 9323000 616.1194 1793.8048 1730.2533 109.8306 -212705.6156 18660.7982 0.0000 0.0000 34496.2636 -155298.5456 299.1695 -189794.8092 -155202.5160 299.3715 180.3230 213.3647 563120.0694 1.6548 1.6419 PRESSURE: 9324000 225.684 -5.00492 -74.4341 -5.00487 37.3375 -51.8032 -74.4335 -51.8033 60.4391 GPRESSURE: 9324000 237.294 36.4029 -48.979 -80.1646 114.245 -112.185 -194.722 -57.9879 79.0873 PRESSAVG: 9324000 25.2839 15.8634 0.93473 15.8634 17.1045 -17.9534 0.934696 -17.9534 -54.1106 GPRESSAVG: 9324000 25.5789 15.4466 0.571931 15.7815 16.9826 -17.8593 1.24969 -18.3639 -54.4643 TIMING: 9324000 CPU: 24495.4, 0.00257427/step Wall: 24495.4, 0.00257427/step, 0.48339 hours remaining, 210.332031 MB of memory in use. ENERGY: 9324000 604.9126 1810.2398 1707.0151 96.5151 -212482.4515 18441.4219 0.0000 0.0000 34469.5559 -155352.7910 298.9379 -189822.3470 -155265.5455 299.4104 107.8201 143.5421 562109.4986 -3.9074 -3.9676 LDB: ============= START OF LOAD BALANCING ============== 24499.3 LDB: ============== END OF LOAD BALANCING =============== 24499.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24499.3 LDB: ============= START OF LOAD BALANCING ============== 24499.6 LDB: Largest compute 5839 load 0.021289 is 17.8% of average load 0.119741 LDB: Average compute 0.001333 is 1.1% of average load 0.119741 LDB: TIME 24499.6 LOAD: AVG 0.119741 MAX 0.161252 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.918 MB LDB: TIME 24499.6 LOAD: AVG 0.119741 MAX 0.161252 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.059 MB LDB: TIME 24499.6 LOAD: AVG 0.119741 MAX 0.161252 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.059 MB LDB: ============== END OF LOAD BALANCING =============== 24499.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24499.6 PRESSURE: 9325000 60.4465 -34.2362 11.6962 -34.2354 -238.662 14.8699 11.6963 14.8696 -167.618 GPRESSURE: 9325000 105.972 14.1209 12.5458 -93.6323 -158.969 76.7981 17.0971 -20.0259 -190.057 PRESSAVG: 9325000 15.6555 19.3685 -11.3408 19.3686 -27.5242 -27.4984 -11.3408 -27.4984 17.1017 GPRESSAVG: 9325000 15.3004 19.4867 -11.334 19.5168 -27.2308 -27.0634 -11.3573 -27.7577 17.1829 TIMING: 9325000 CPU: 24498, 0.00258236/step Wall: 24498, 0.00258236/step, 0.484193 hours remaining, 207.101562 MB of memory in use. ENERGY: 9325000 576.1299 1836.9039 1723.1459 99.2666 -212173.0228 18088.3035 0.0000 0.0000 34585.2768 -155263.9962 299.9415 -189849.2730 -155169.0395 299.0752 -115.2776 -81.0182 562987.7581 1.7444 1.7508 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9325000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9325000 WRITING COORDINATES TO RESTART FILE AT STEP 9325000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9325000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9326000 417.797 26.052 40.9268 26.0513 25.288 112.133 40.9269 112.133 -109.697 GPRESSURE: 9326000 452.253 43.8588 94.7627 14.3805 61.3133 195.733 40.4249 149.159 -78.721 PRESSAVG: 9326000 -12.1098 13.1059 5.78684 13.1059 18.2468 28.6412 5.78683 28.6412 -2.63873 GPRESSAVG: 9326000 -11.8378 13.0067 5.77913 13.1228 17.908 27.8001 5.79539 29.2916 -2.40102 TIMING: 9326000 CPU: 24500.6, 0.00266122/step Wall: 24500.6, 0.00266122/step, 0.498239 hours remaining, 207.226562 MB of memory in use. ENERGY: 9326000 562.1547 1822.0287 1704.7781 94.3212 -212514.2778 18321.3200 0.0000 0.0000 34550.8492 -155458.8260 299.6429 -190009.6752 -155367.3551 299.2944 111.1291 144.9485 561328.1739 1.1661 1.2231 PRESSURE: 9327000 -102.938 -49.7629 -117.401 -49.7639 42.6476 -20.1178 -117.401 -20.1184 123.235 GPRESSURE: 9327000 -50.1491 -16.393 -117.869 -66.9373 28.2444 15.0546 -90.5749 -127.189 180.775 PRESSAVG: 9327000 -7.5626 -1.38377 6.33356 -1.38374 -25.6535 5.42165 6.33356 5.42162 38.3603 GPRESSAVG: 9327000 -7.53383 -1.34577 6.13188 -1.5599 -25.697 6.05897 6.43663 4.93571 38.2889 TIMING: 9327000 CPU: 24503.2, 0.00256981/step Wall: 24503.2, 0.00256981/step, 0.480412 hours remaining, 207.445312 MB of memory in use. ENERGY: 9327000 620.1328 1773.7200 1675.9875 107.1375 -212240.4477 18350.2083 0.0000 0.0000 34361.4189 -155351.8427 298.0000 -189713.2616 -155260.2567 299.1413 20.9814 52.9569 561689.5883 1.7148 1.6860 PRESSURE: 9328000 -63.3091 152.596 79.939 152.596 14.8283 192.874 79.9396 192.874 33.9375 GPRESSURE: 9328000 -62.3437 162.482 -1.85091 139.877 102.594 224.616 36.1889 113.995 44.2803 PRESSAVG: 9328000 -16.2559 15.2568 14.7817 15.2568 -5.22486 26.5023 14.7817 26.5023 28.2524 GPRESSAVG: 9328000 -16.4464 15.4871 15.0556 15.5163 -4.88813 26.4437 14.7312 26.565 28.1458 TIMING: 9328000 CPU: 24505.8, 0.0025666/step Wall: 24505.8, 0.0025666/step, 0.479098 hours remaining, 207.445312 MB of memory in use. ENERGY: 9328000 630.4871 1813.1289 1703.2032 92.4439 -212058.1472 18177.2398 0.0000 0.0000 34457.0222 -155184.6221 298.8292 -189641.6443 -155086.2629 299.1426 -4.8478 28.1769 562086.6393 2.2572 2.2704 LDB: ============= START OF LOAD BALANCING ============== 24509.7 LDB: ============== END OF LOAD BALANCING =============== 24509.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24509.7 LDB: ============= START OF LOAD BALANCING ============== 24510 LDB: Largest compute 5839 load 0.021496 is 18.0% of average load 0.119728 LDB: Average compute 0.001332 is 1.1% of average load 0.119728 LDB: TIME 24510 LOAD: AVG 0.119728 MAX 0.163114 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.914 MB LDB: TIME 24510 LOAD: AVG 0.119728 MAX 0.163114 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.117 MB LDB: TIME 24510 LOAD: AVG 0.119728 MAX 0.163114 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.117 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24510 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24510 PRESSURE: 9329000 276.592 97.6025 -185.33 97.6025 -126.605 -93.0273 -185.33 -93.0291 44.2859 GPRESSURE: 9329000 322.286 60.6161 -110.672 54.8908 -94.9794 -110.998 -206.183 -50.3677 68.7448 PRESSAVG: 9329000 -26.2943 5.73121 16.6005 5.73121 1.26126 -10.8945 16.6005 -10.8945 31.4829 GPRESSAVG: 9329000 -26.1442 5.2493 16.759 5.5424 1.25655 -10.6072 16.9441 -10.7593 31.5498 TIMING: 9329000 CPU: 24508.4, 0.00257771/step Wall: 24508.4, 0.00257771/step, 0.480456 hours remaining, 207.761719 MB of memory in use. ENERGY: 9329000 596.7565 1810.6675 1687.1752 97.2608 -212470.5066 18462.0662 0.0000 0.0000 34527.5689 -155289.0114 299.4410 -189816.5803 -155194.2976 298.9664 64.7579 98.6837 563771.3987 2.1500 2.2207 PRESSURE: 9330000 -117.184 47.8965 -202.624 47.8969 -217.881 -96.2153 -202.623 -96.2148 150.643 GPRESSURE: 9330000 -69.7861 -7.04203 -133.467 40.9219 -172.737 -139.899 -218.87 -58.1888 168.609 PRESSAVG: 9330000 -45.0029 11.8663 -8.00461 11.8663 53.2464 6.99037 -8.00461 6.99036 -16.5543 GPRESSAVG: 9330000 -44.9294 11.7116 -7.95413 12.0977 53.0833 7.16652 -8.67141 7.16719 -16.2027 TIMING: 9330000 CPU: 24510.9, 0.00258074/step Wall: 24510.9, 0.00258074/step, 0.480304 hours remaining, 207.812500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9330000 591.3675 1793.8769 1669.7316 98.4956 -212702.9558 18239.2369 0.0000 0.0000 34717.7708 -155592.4765 301.0905 -190310.2473 -155490.0015 299.1475 -61.4737 -24.6382 559440.3782 -2.7703 -2.6829 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9330000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9330000 WRITING COORDINATES TO RESTART FILE AT STEP 9330000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9330000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9331000 50.5 60.7669 -178.887 60.7681 -87.8714 -120.7 -178.888 -120.699 -102.672 GPRESSURE: 9331000 117.653 82.8675 -175.185 18.8037 -84.1522 -64.1959 -78.1973 -79.7843 -75.8502 PRESSAVG: 9331000 -16.6756 8.57545 -12.3735 8.57545 -18.7751 2.33215 -12.3735 2.33215 32.4768 GPRESSAVG: 9331000 -16.7109 8.70121 -12.4193 8.28187 -18.4446 2.37298 -11.5825 2.01005 32.0862 TIMING: 9331000 CPU: 24513.6, 0.00268911/step Wall: 24513.6, 0.00268911/step, 0.499726 hours remaining, 207.832031 MB of memory in use. ENERGY: 9331000 580.8423 1794.6814 1714.7873 102.8976 -211827.1529 18123.8039 0.0000 0.0000 34502.5527 -155007.5877 299.2240 -189510.1404 -154911.3351 299.5242 -46.6811 -14.1163 563476.4573 -0.9913 -1.0231 PRESSURE: 9332000 104.473 -56.3474 -95.3536 -56.3475 254.294 -98.1133 -95.3535 -98.1134 20.8215 GPRESSURE: 9332000 150.423 -13.6622 -104.078 -130.065 284.914 -154.086 -136.343 -14.4262 45.089 PRESSAVG: 9332000 -7.18998 -6.99653 -2.63575 -6.99654 9.67743 -13.3715 -2.63577 -13.3716 6.25216 GPRESSAVG: 9332000 -7.14442 -7.46001 -2.4073 -6.86344 9.55571 -13.9384 -3.39623 -13.2286 6.33819 TIMING: 9332000 CPU: 24516.2, 0.00256629/step Wall: 24516.2, 0.00256629/step, 0.476189 hours remaining, 207.832031 MB of memory in use. ENERGY: 9332000 610.0522 1728.6291 1713.2132 105.1915 -212234.7224 18414.5422 0.0000 0.0000 34672.5206 -154990.5736 300.6981 -189663.0942 -154895.3287 300.0197 126.5295 160.1420 562056.5655 2.9132 2.9165 LDB: ============= START OF LOAD BALANCING ============== 24520.1 LDB: ============== END OF LOAD BALANCING =============== 24520.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24520.1 LDB: ============= START OF LOAD BALANCING ============== 24520.4 LDB: Largest compute 5839 load 0.021266 is 17.8% of average load 0.119712 LDB: Average compute 0.001341 is 1.1% of average load 0.119712 LDB: TIME 24520.4 LOAD: AVG 0.119712 MAX 0.163355 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.84 MB LDB: TIME 24520.4 LOAD: AVG 0.119712 MAX 0.163355 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.043 MB LDB: TIME 24520.4 LOAD: AVG 0.119712 MAX 0.163355 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.043 MB LDB: ============== END OF LOAD BALANCING =============== 24520.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24520.4 PRESSURE: 9333000 -46.9706 -22.7087 14.481 -22.7078 -3.10649 -73.689 14.4822 -73.6895 -122.412 GPRESSURE: 9333000 -6.91059 -12.5476 88.8808 -31.0926 10.0335 -61.427 -37.4716 -60.4457 -84.5895 PRESSAVG: 9333000 -5.62481 12.1202 -12.803 12.1202 -9.98213 -17.4617 -12.803 -17.4617 30.2269 GPRESSAVG: 9333000 -5.59791 12.5107 -13.5387 11.7895 -10.0179 -17.1156 -12.214 -17.5419 30.1104 TIMING: 9333000 CPU: 24518.8, 0.00258815/step Wall: 24518.8, 0.00258815/step, 0.479527 hours remaining, 208.585938 MB of memory in use. ENERGY: 9333000 585.1336 1775.3722 1700.6044 116.0998 -212243.8919 18302.0194 0.0000 0.0000 34681.1666 -155083.4959 300.7731 -189764.6624 -154988.5928 300.1002 -57.4965 -27.1555 563975.6019 4.8733 4.8315 PRESSURE: 9334000 -202.906 -86.8727 132.91 -86.8735 -92.1465 184.658 132.91 184.661 -47.2506 GPRESSURE: 9334000 -154.977 -100.287 164.552 -103.661 -91.2666 129.446 118.376 262.548 1.5888 PRESSAVG: 9334000 -27.5746 -8.3234 -0.208918 -8.32334 33.2406 -4.68694 -0.208926 -4.68695 8.83107 GPRESSAVG: 9334000 -27.5873 -8.15025 0.342787 -8.37811 33.0423 -4.68089 -0.589509 -4.89652 9.13114 TIMING: 9334000 CPU: 24521.4, 0.00257579/step Wall: 24521.4, 0.00257579/step, 0.476521 hours remaining, 208.789062 MB of memory in use. ENERGY: 9334000 610.8216 1758.6850 1707.4744 93.3886 -212131.0157 18054.7508 0.0000 0.0000 34525.1651 -155380.7302 299.4201 -189905.8953 -155292.5223 299.6444 -114.1010 -81.5516 562029.5918 4.8323 4.8621 PRESSURE: 9335000 -50.2784 106.939 52.8445 106.938 -60.4458 25.1663 52.8441 25.1634 70.4619 GPRESSURE: 9335000 24.6223 61.7726 53.0577 112.814 12.5983 47.4428 52.4981 28.3669 33.6826 PRESSAVG: 9335000 19.0683 -1.50211 12.631 -1.50213 -15.9333 -3.05327 12.631 -3.05327 -7.03113 GPRESSAVG: 9335000 19.0335 -2.14588 12.5969 -1.15141 -15.7738 -3.37641 12.337 -2.70852 -7.09978 TIMING: 9335000 CPU: 24523.9, 0.00256759/step Wall: 24523.9, 0.00256759/step, 0.474291 hours remaining, 208.878906 MB of memory in use. ENERGY: 9335000 567.4245 1783.0784 1689.6375 91.8494 -212522.0956 18233.7805 0.0000 0.0000 34595.1074 -155561.2179 300.0267 -190156.3253 -155463.1505 298.8020 -13.4208 23.6344 560571.0288 -1.2987 -1.2800 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9335000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9335000 WRITING COORDINATES TO RESTART FILE AT STEP 9335000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9335000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9336000 121.898 103.726 0.801103 103.726 292.935 36.684 0.801434 36.683 267.668 GPRESSURE: 9336000 160.881 97.9313 17.5777 134.766 329.529 33.8466 -41.9849 50.3649 298.826 PRESSAVG: 9336000 -15.2398 16.4347 -29.4514 16.4347 20.2682 4.97552 -29.4513 4.97553 -3.69105 GPRESSAVG: 9336000 -15.1079 16.8288 -29.4018 16.2975 20.1305 5.02751 -29.0039 4.62806 -3.87246 TIMING: 9336000 CPU: 24526.6, 0.00266036/step Wall: 24526.6, 0.00266036/step, 0.490689 hours remaining, 209.003906 MB of memory in use. ENERGY: 9336000 599.7178 1838.0223 1720.4654 110.2860 -213053.2204 18620.7287 0.0000 0.0000 34630.5155 -155533.4848 300.3338 -190164.0003 -155448.6770 298.7522 227.5005 263.0786 560878.2815 0.4458 0.3834 LDB: ============= START OF LOAD BALANCING ============== 24530.5 LDB: ============== END OF LOAD BALANCING =============== 24530.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24530.5 LDB: ============= START OF LOAD BALANCING ============== 24530.8 LDB: Largest compute 5839 load 0.021633 is 18.1% of average load 0.119696 LDB: Average compute 0.001337 is 1.1% of average load 0.119696 LDB: TIME 24530.8 LOAD: AVG 0.119696 MAX 0.163204 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.516 MB LDB: TIME 24530.8 LOAD: AVG 0.119696 MAX 0.163204 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.59 MB LDB: TIME 24530.8 LOAD: AVG 0.119696 MAX 0.163204 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.59 MB LDB: ============== END OF LOAD BALANCING =============== 24530.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24530.8 PRESSURE: 9337000 32.4392 -39.3135 -28.6967 -39.314 -12.3421 102.112 -28.698 102.111 -45.0966 GPRESSURE: 9337000 83.4491 -1.79573 -3.83124 -75.1296 -7.07785 49.266 24.9307 196.944 -2.7242 PRESSAVG: 9337000 6.27029 7.21422 4.99848 7.21419 -29.5503 -8.51492 4.99848 -8.5149 23.5259 GPRESSAVG: 9337000 6.25539 7.47611 5.01128 6.82356 -29.7068 -8.95126 4.76549 -7.8734 23.6391 TIMING: 9337000 CPU: 24529.2, 0.00258752/step Wall: 24529.2, 0.00258752/step, 0.476535 hours remaining, 208.003906 MB of memory in use. ENERGY: 9337000 577.0797 1744.2751 1721.4264 90.7888 -212315.4649 18213.7832 0.0000 0.0000 34505.7396 -155462.3722 299.2517 -189968.1118 -155361.9774 298.8851 -8.3332 24.5490 560875.0117 0.0819 0.0625 PRESSURE: 9338000 201.782 103.117 -69.7011 103.117 148.429 -160.072 -69.7006 -160.071 23.8577 GPRESSURE: 9338000 228.514 -24.8784 -94.7828 172.88 181.95 -119.805 -89.2754 -172.646 53.2243 PRESSAVG: 9338000 -3.66057 5.51729 13.7456 5.51726 19.841 -21.9171 13.7455 -21.9171 -6.53968 GPRESSAVG: 9338000 -3.76469 5.06488 13.8607 5.75013 19.8915 -21.2002 13.3813 -22.1844 -6.44139 TIMING: 9338000 CPU: 24531.7, 0.00257107/step Wall: 24531.7, 0.00257107/step, 0.472791 hours remaining, 208.367188 MB of memory in use. ENERGY: 9338000 605.6945 1823.9273 1724.2864 107.2747 -212548.4112 18514.1239 0.0000 0.0000 34204.7375 -155568.3668 296.6412 -189773.1043 -155466.8620 299.0277 124.6896 154.5630 561780.9405 3.2136 3.2285 PRESSURE: 9339000 -93.7371 59.137 146.378 59.1359 -76.5058 10.1668 146.379 10.1656 36.0788 GPRESSURE: 9339000 -76.0926 121.366 107.873 -30.442 -21.5606 8.63408 56.6143 -35.5901 66.1746 PRESSAVG: 9339000 -34.3663 -2.88353 -1.77951 -2.88351 17.3447 -6.6068 -1.77949 -6.60681 16.9488 GPRESSAVG: 9339000 -34.0475 -3.04582 -1.67883 -2.75658 17.3121 -6.98923 -1.52525 -6.64546 16.5721 TIMING: 9339000 CPU: 24534.3, 0.00257404/step Wall: 24534.3, 0.00257404/step, 0.472622 hours remaining, 208.367188 MB of memory in use. ENERGY: 9339000 562.0630 1794.9167 1689.6955 98.4088 -212443.1053 18253.9924 0.0000 0.0000 34436.2435 -155607.7854 298.6490 -190044.0289 -155507.4751 298.6469 -44.7214 -10.4929 560752.2830 -0.0243 -0.0544 PRESSURE: 9340000 -255.876 0.559928 -20.8075 0.561167 1.48786 84.8116 -20.808 84.8115 145.324 GPRESSURE: 9340000 -236.453 -57.3904 15.8817 47.5196 -11.8745 131.21 20.1115 20.9587 230.372 PRESSAVG: 9340000 0.552198 -11.159 -21.335 -11.159 7.77562 4.05857 -21.335 4.05855 -28.4608 GPRESSAVG: 9340000 0.20906 -11.3416 -21.1136 -10.5951 7.96561 3.47038 -21.5795 4.31748 -28.3928 TIMING: 9340000 CPU: 24536.9, 0.00258232/step Wall: 24536.9, 0.00258232/step, 0.473426 hours remaining, 208.367188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9340000 600.0213 1852.5676 1694.4707 97.6606 -212452.1948 18343.2589 0.0000 0.0000 34440.8206 -155423.3951 298.6887 -189864.2157 -155325.7167 298.7361 -36.3547 -5.9853 563386.7136 -6.7110 -6.7394 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9340000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9340000 WRITING COORDINATES TO RESTART FILE AT STEP 9340000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9340000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 24540.9 LDB: ============== END OF LOAD BALANCING =============== 24540.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24540.9 LDB: ============= START OF LOAD BALANCING ============== 24541.1 LDB: Largest compute 5839 load 0.021628 is 18.1% of average load 0.119591 LDB: Average compute 0.001341 is 1.1% of average load 0.119591 LDB: TIME 24541.1 LOAD: AVG 0.119591 MAX 0.161657 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.598 MB LDB: TIME 24541.1 LOAD: AVG 0.119591 MAX 0.161657 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.598 MB LDB: TIME 24541.1 LOAD: AVG 0.119591 MAX 0.161657 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.598 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24541.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24541.1 PRESSURE: 9341000 66.4646 -0.343147 -79.6073 -0.343144 36.7732 61.3299 -79.6064 61.3294 -131.032 GPRESSURE: 9341000 75.0531 -18.4714 -49.3264 -14.3887 68.3528 124.396 -72.5066 -72.8788 -83.808 PRESSAVG: 9341000 -21.155 2.05557 -11.6047 2.05561 11.6234 -19.0424 -11.6047 -19.0424 2.02889 GPRESSAVG: 9341000 -20.9422 2.40714 -12.0003 1.37902 11.4682 -18.1006 -11.5733 -19.7443 2.00762 TIMING: 9341000 CPU: 24539.5, 0.00263727/step Wall: 24539.5, 0.00263727/step, 0.482767 hours remaining, 208.109375 MB of memory in use. ENERGY: 9341000 612.5729 1803.6048 1763.7519 113.4794 -212055.6487 18035.7745 0.0000 0.0000 34420.6278 -155305.8374 298.5135 -189726.4651 -155212.6853 299.4796 -9.2647 19.8660 561070.4781 -2.5009 -2.4888 PRESSURE: 9342000 -145.726 -40.7748 41.7052 -40.7748 292.368 -15.2763 41.7048 -15.2771 -99.3148 GPRESSURE: 9342000 -70.8014 -15.3629 44.9586 -118.099 275.668 60.5238 21.1625 -71.9791 -70.6827 PRESSAVG: 9342000 -23.0269 -10.076 2.28049 -10.076 24.9569 -5.34163 2.28049 -5.34159 12.7926 GPRESSAVG: 9342000 -22.8389 -10.1983 2.1913 -10.0225 24.7983 -5.52481 2.19227 -5.02961 12.7525 TIMING: 9342000 CPU: 24542.1, 0.00258546/step Wall: 24542.1, 0.00258546/step, 0.472565 hours remaining, 208.312500 MB of memory in use. ENERGY: 9342000 639.7424 1827.2544 1712.9781 102.6273 -212341.1581 18359.1171 0.0000 0.0000 34701.2749 -154998.1639 300.9475 -189699.4388 -154903.1505 299.6608 15.7758 44.7281 563258.1551 4.9075 4.9040 PRESSURE: 9343000 -131.609 -134.675 53.9036 -134.675 87.7488 6.61182 53.905 6.61139 82.6909 GPRESSURE: 9343000 -60.5169 -108.181 11.6134 -135.925 118.108 -15.9636 30.035 17.6296 87.7298 PRESSAVG: 9343000 -21.0957 1.46526 23.6443 1.46526 13.3307 15.8155 23.6443 15.8155 -4.99539 GPRESSAVG: 9343000 -21.3709 1.73195 23.7124 1.25494 13.4532 15.7602 23.3439 15.8863 -5.21157 TIMING: 9343000 CPU: 24544.7, 0.00257706/step Wall: 24544.7, 0.00257706/step, 0.470313 hours remaining, 208.312500 MB of memory in use. ENERGY: 9343000 590.2809 1815.7243 1710.0397 107.9642 -212515.6684 18297.4645 0.0000 0.0000 34844.1051 -155150.0897 302.1861 -189994.1948 -155057.3575 299.9226 12.9435 48.4404 561249.5814 -4.2534 -4.3764 PRESSURE: 9344000 -173.841 -9.51994 202.578 -9.52003 1.91281 26.4786 202.578 26.4777 -149.059 GPRESSURE: 9344000 -148.423 -17.6408 156.835 -58.4721 4.37745 -94.8648 171.403 140.828 -78.9983 PRESSAVG: 9344000 -37.9177 -4.95644 17.0042 -4.95639 8.57916 -10.4089 17.0042 -10.4089 2.98745 GPRESSAVG: 9344000 -38.1136 -5.23156 16.7342 -4.95698 8.63003 -10.8885 17.3526 -9.81579 3.39764 TIMING: 9344000 CPU: 24547.3, 0.00257618/step Wall: 24547.3, 0.00257618/step, 0.469437 hours remaining, 208.312500 MB of memory in use. ENERGY: 9344000 565.7118 1888.9833 1713.8083 106.9123 -211989.7221 18029.9925 0.0000 0.0000 34500.7272 -155183.5868 299.2082 -189684.3140 -155090.9668 300.1161 -106.9957 -74.3481 563138.6246 -8.7837 -8.6953 LDB: ============= START OF LOAD BALANCING ============== 24551.2 LDB: ============== END OF LOAD BALANCING =============== 24551.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24551.2 LDB: ============= START OF LOAD BALANCING ============== 24551.5 LDB: Largest compute 5839 load 0.021627 is 18.1% of average load 0.119727 LDB: Average compute 0.001339 is 1.1% of average load 0.119727 LDB: TIME 24551.5 LOAD: AVG 0.119727 MAX 0.16091 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.91 MB LDB: TIME 24551.5 LOAD: AVG 0.119727 MAX 0.16091 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.934 MB LDB: TIME 24551.5 LOAD: AVG 0.119727 MAX 0.16091 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.934 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24551.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24551.5 PRESSURE: 9345000 113.625 -5.82237 -117.438 -5.8236 -96.1026 -96.867 -117.438 -96.8659 180.174 GPRESSURE: 9345000 151.859 58.9237 -59.5973 -0.592118 -60.997 -62.4045 -219.691 -76.781 193.402 PRESSAVG: 9345000 1.804 23.0961 -4.92776 23.0961 -2.33393 19.215 -4.9278 19.215 -2.59297 GPRESSAVG: 9345000 1.83699 23.4525 -4.67194 23.2844 -2.29249 19.5071 -5.11354 18.9528 -2.49496 TIMING: 9345000 CPU: 24549.9, 0.00258476/step Wall: 24549.9, 0.00258476/step, 0.470282 hours remaining, 209.472656 MB of memory in use. ENERGY: 9345000 622.0198 1753.8946 1739.5273 104.1935 -212462.9281 18448.1986 0.0000 0.0000 34580.1868 -155214.9074 299.8973 -189795.0943 -155123.0967 299.5851 65.8990 94.7546 560664.0089 -1.0410 -0.9835 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9345000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9345000 WRITING COORDINATES TO RESTART FILE AT STEP 9345000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9345000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9346000 364.52 85.8283 196.258 85.8287 104.675 62.3874 196.258 62.3864 238.225 GPRESSURE: 9346000 389.644 15.6319 154.187 121.336 158.484 18.0837 246.607 98.5158 256 PRESSAVG: 9346000 -26.4372 21.7912 8.39956 21.7913 20.2052 14.8211 8.39959 14.8211 7.86072 GPRESSAVG: 9346000 -26.3172 21.684 8.52055 21.4968 20.2315 14.7514 8.43047 14.0555 7.77812 TIMING: 9346000 CPU: 24553.8, 0.00392563/step Wall: 24553.8, 0.00392563/step, 0.713157 hours remaining, 210.054688 MB of memory in use. ENERGY: 9346000 588.9293 1827.1069 1716.1867 105.0394 -212887.3616 18725.8279 0.0000 0.0000 34428.6656 -155495.6059 298.5832 -189924.2715 -155399.5774 299.0946 235.8066 268.0426 561806.0056 0.5429 0.5642 PRESSURE: 9347000 11.1964 68.2349 -20.8914 68.2344 -167.677 -70.8308 -20.891 -70.8308 -62.7568 GPRESSURE: 9347000 12.2763 52.4542 36.2962 158.097 -117.117 -28.8939 -40.6821 -60.1457 -25.3543 PRESSAVG: 9347000 11.1774 -8.35277 -37.0819 -8.35277 9.76472 3.47494 -37.0818 3.47499 -17.2459 GPRESSAVG: 9347000 11.2879 -8.29543 -37.223 -8.20787 9.51732 3.63895 -36.9919 3.60728 -17.3257 TIMING: 9347000 CPU: 24556.4, 0.00256939/step Wall: 24556.4, 0.00256939/step, 0.466059 hours remaining, 210.054688 MB of memory in use. ENERGY: 9347000 625.1354 1781.8571 1701.2091 99.3814 -212444.5259 18290.6166 0.0000 0.0000 34608.2347 -155338.0916 300.1406 -189946.3263 -155246.1714 298.6799 -73.0791 -43.3982 561673.6691 1.2321 1.1598 PRESSURE: 9348000 -259.947 119.716 -114.875 119.715 -209.045 93.4043 -114.875 93.4054 -381.063 GPRESSURE: 9348000 -270.298 134.229 -172.597 -49.0518 -132.396 78.3131 -125.249 85.0689 -347.295 PRESSAVG: 9348000 -46.3471 0.559859 -26.0403 0.559841 52.4114 10.284 -26.0403 10.284 -7.64641 GPRESSAVG: 9348000 -46.6675 0.619577 -26.1826 -0.125875 52.3069 9.65672 -26.7625 10.3232 -7.30923 TIMING: 9348000 CPU: 24558.9, 0.00256869/step Wall: 24558.9, 0.00256869/step, 0.465218 hours remaining, 210.054688 MB of memory in use. ENERGY: 9348000 613.4265 1847.8970 1693.0172 96.3669 -212059.8759 17891.2634 0.0000 0.0000 34553.2201 -155364.6848 299.6634 -189917.9049 -155263.3373 299.2616 -283.3516 -249.9961 564553.5500 -0.5274 -0.5566 LDB: ============= START OF LOAD BALANCING ============== 24562.8 LDB: ============== END OF LOAD BALANCING =============== 24562.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24562.9 LDB: ============= START OF LOAD BALANCING ============== 24563.1 LDB: Largest compute 5839 load 0.022340 is 18.7% of average load 0.119671 LDB: Average compute 0.001342 is 1.1% of average load 0.119671 LDB: TIME 24563.1 LOAD: AVG 0.119671 MAX 0.161449 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.047 MB LDB: TIME 24563.1 LOAD: AVG 0.119671 MAX 0.161449 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.047 MB LDB: TIME 24563.1 LOAD: AVG 0.119671 MAX 0.161449 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.047 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24563.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24563.1 PRESSURE: 9349000 42.5571 119.192 -114.671 119.192 -170.9 1.03064 -114.671 1.02869 130.711 GPRESSURE: 9349000 26.2639 89.7332 -178.28 78.0257 -113.262 -42.7395 -57.0033 46.5189 180.834 PRESSAVG: 9349000 -8.05476 8.96998 -29.3814 8.97 13.9637 3.73412 -29.3814 3.73411 -4.96162 GPRESSAVG: 9349000 -7.77445 8.35888 -29.0266 9.63046 13.8121 3.98036 -29.1282 3.73344 -5.167 TIMING: 9349000 CPU: 24561.5, 0.00257895/step Wall: 24561.5, 0.00257895/step, 0.466359 hours remaining, 207.558594 MB of memory in use. ENERGY: 9349000 599.3512 1759.4300 1702.5057 104.2770 -212104.5081 18148.4049 0.0000 0.0000 34389.6781 -155400.8613 298.2451 -189790.5394 -155301.0512 299.8768 0.7894 31.2784 561242.3863 0.3158 0.2902 PRESSURE: 9350000 54.9328 -3.96445 -22.1401 -3.96462 -31.9222 127.275 -22.1399 127.276 -289.349 GPRESSURE: 9350000 38.7011 59.466 -15.4444 -10.3265 25.6963 68.7754 16.7067 141.321 -219.311 PRESSAVG: 9350000 -7.97731 -8.33307 5.90768 -8.33309 1.07014 -25.357 5.90768 -25.357 15.8635 GPRESSAVG: 9350000 -7.70611 -8.19562 5.75627 -8.54353 1.20308 -25.2721 5.41203 -24.8176 15.5426 TIMING: 9350000 CPU: 24564.1, 0.00257278/step Wall: 24564.1, 0.00257278/step, 0.46453 hours remaining, 207.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9350000 625.6316 1769.3925 1688.1275 101.8645 -212083.0272 18080.1043 0.0000 0.0000 34566.3306 -155251.5763 299.7771 -189817.9068 -155159.6086 299.5877 -88.7793 -51.6378 561679.1531 2.9855 3.0132 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9350000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9350000 WRITING COORDINATES TO RESTART FILE AT STEP 9350000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9350000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9351000 48.478 -34.5683 -49.1169 -34.5686 -53.2216 -80.5588 -49.1177 -80.5596 93.309 GPRESSURE: 9351000 62.2291 -36.3826 -75.913 5.1834 -9.94466 -64.8374 40.1705 -94.3701 132.138 PRESSAVG: 9351000 14.3321 40.9814 -19.3354 40.9814 2.79684 -13.0678 -19.3354 -13.0678 -8.13856 GPRESSAVG: 9351000 14.3603 41.2366 -19.0945 41.0969 2.50625 -13.3036 -19.0731 -13.2906 -7.92528 TIMING: 9351000 CPU: 24566.7, 0.00264359/step Wall: 24566.7, 0.00264359/step, 0.476581 hours remaining, 207.558594 MB of memory in use. ENERGY: 9351000 593.4747 1808.9645 1722.7711 104.0259 -212429.3837 18392.0702 0.0000 0.0000 34631.0640 -155177.0132 300.3385 -189808.0772 -155089.1431 299.7367 29.5218 61.4742 562714.3850 2.9968 2.9804 PRESSURE: 9352000 71.386 -26.3898 84.3172 -26.3893 -9.06115 36.2846 84.3162 36.2844 -66.4883 GPRESSURE: 9352000 81.6715 -23.1426 74.8878 -81.8743 33.204 26.7059 84.4919 122.985 -20.4673 PRESSAVG: 9352000 30.2829 7.344 2.11036 7.34405 9.32511 2.54106 2.11039 2.54105 -27.5207 GPRESSAVG: 9352000 30.0379 7.1021 2.42899 7.11816 9.48124 2.82807 1.99837 2.06995 -27.4014 TIMING: 9352000 CPU: 24569.3, 0.00257412/step Wall: 24569.3, 0.00257412/step, 0.463342 hours remaining, 207.558594 MB of memory in use. ENERGY: 9352000 622.0673 1766.5249 1715.4540 91.3331 -212182.9265 18299.7769 0.0000 0.0000 34563.0624 -155124.7080 299.7488 -189687.7703 -155031.2966 299.8257 -1.3878 31.4694 561303.4283 4.0291 4.0392 LDB: ============= START OF LOAD BALANCING ============== 24573.2 LDB: ============== END OF LOAD BALANCING =============== 24573.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24573.2 LDB: ============= START OF LOAD BALANCING ============== 24573.5 LDB: Largest compute 5839 load 0.021584 is 18.0% of average load 0.119760 LDB: Average compute 0.001339 is 1.1% of average load 0.119760 LDB: TIME 24573.5 LOAD: AVG 0.11976 MAX 0.163684 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.559 MB LDB: TIME 24573.5 LOAD: AVG 0.11976 MAX 0.163684 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.559 MB LDB: TIME 24573.5 LOAD: AVG 0.11976 MAX 0.163684 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.559 MB LDB: ============== END OF LOAD BALANCING =============== 24573.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24573.5 PRESSURE: 9353000 -65.3621 -98.0974 -129.166 -98.097 -26.2839 28.0345 -129.167 28.0357 -163.258 GPRESSURE: 9353000 5.04666 -203.533 -72.0536 -63.0437 -18.3305 10.4693 -177.449 -55.3031 -154.022 PRESSAVG: 9353000 7.37658 39.5551 14.4817 39.5551 -8.42316 -7.24313 14.4817 -7.2431 -0.648528 GPRESSAVG: 9353000 7.58887 39.474 13.8977 39.8504 -8.37439 -7.11673 14.8449 -7.33421 -1.16674 TIMING: 9353000 CPU: 24571.9, 0.00258674/step Wall: 24571.9, 0.00258674/step, 0.464894 hours remaining, 208.417969 MB of memory in use. ENERGY: 9353000 604.9695 1842.3041 1687.0504 101.2097 -211386.7671 17870.6000 0.0000 0.0000 34502.8967 -154777.7367 299.2270 -189280.6334 -154685.1417 300.3970 -84.9681 -55.7686 562892.9950 -0.5650 -0.6508 PRESSURE: 9354000 -18.3514 -64.412 -117.182 -64.4129 -106.257 55.1603 -117.183 55.1606 -97.2578 GPRESSURE: 9354000 -3.17483 -87.323 -35.9498 -163.314 -84.1164 78.1603 -177.379 -43.0524 -43.2771 PRESSAVG: 9354000 -5.38943 -24.4422 -15.4539 -24.4421 -0.411409 -24.5754 -15.4538 -24.5754 -7.56369 GPRESSAVG: 9354000 -5.71927 -24.269 -15.1321 -24.7169 -0.380024 -24.4249 -15.7648 -24.808 -7.36323 TIMING: 9354000 CPU: 24574.4, 0.00256825/step Wall: 24574.4, 0.00256825/step, 0.460858 hours remaining, 208.656250 MB of memory in use. ENERGY: 9354000 581.3665 1770.5783 1732.8994 108.0984 -211834.5964 17990.1719 0.0000 0.0000 34624.7040 -155026.7779 300.2834 -189651.4819 -154927.9284 299.8037 -73.9555 -43.5228 562378.9359 -4.4548 -4.4875 PRESSURE: 9355000 -54.2469 -70.9417 -105.22 -70.9429 132.372 208.491 -105.222 208.491 -192.926 GPRESSURE: 9355000 -11.5914 -43.7034 -145.662 -91.3534 163.487 287.847 -35.6037 159.001 -169.004 PRESSAVG: 9355000 19.0776 -27.0466 5.8326 -27.0466 28.9913 -11.242 5.83262 -11.242 -19.4037 GPRESSAVG: 9355000 19.4194 -27.4909 5.71389 -27.0887 29.0556 -11.5977 6.27513 -10.8537 -19.5991 TIMING: 9355000 CPU: 24577, 0.00257792/step Wall: 24577, 0.00257792/step, 0.461877 hours remaining, 208.656250 MB of memory in use. ENERGY: 9355000 593.7666 1770.1223 1697.1347 105.7430 -212247.1218 18351.1928 0.0000 0.0000 34546.8139 -155182.3484 299.6079 -189729.1623 -155086.3132 299.9056 -38.2670 -5.7029 562182.4942 9.5551 9.6253 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9355000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9355000 WRITING COORDINATES TO RESTART FILE AT STEP 9355000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9355000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9356000 58.3811 -8.55301 7.76132 -8.55303 43.8789 117.183 7.7627 117.182 -95.1171 GPRESSURE: 9356000 123.151 55.1344 32.8016 -51.3115 37.3274 185.761 -33.8541 18.232 -57.9474 PRESSAVG: 9356000 0.453865 -6.11459 -14.8892 -6.11458 51.6292 -1.088 -14.8892 -1.08796 -52.6494 GPRESSAVG: 9356000 0.589676 -6.08492 -14.7768 -6.00707 51.6218 -1.36147 -14.9854 -0.898031 -52.8873 TIMING: 9356000 CPU: 24579.7, 0.00267324/step Wall: 24579.7, 0.00267324/step, 0.478213 hours remaining, 208.656250 MB of memory in use. ENERGY: 9356000 570.5910 1746.7583 1729.6298 113.0225 -212520.6984 18353.8995 0.0000 0.0000 34588.9351 -155417.8622 299.9732 -190006.7973 -155322.6672 299.0344 2.3809 34.1770 561516.2542 -0.1888 -0.2253 LDB: ============= START OF LOAD BALANCING ============== 24583.6 LDB: ============== END OF LOAD BALANCING =============== 24583.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24583.6 LDB: ============= START OF LOAD BALANCING ============== 24583.9 LDB: Largest compute 5839 load 0.022029 is 18.4% of average load 0.119657 LDB: Average compute 0.001339 is 1.1% of average load 0.119657 LDB: TIME 24583.9 LOAD: AVG 0.119657 MAX 0.162408 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.941 MB LDB: TIME 24583.9 LOAD: AVG 0.119657 MAX 0.162408 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.145 MB LDB: TIME 24583.9 LOAD: AVG 0.119657 MAX 0.162408 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.145 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24583.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24583.9 PRESSURE: 9357000 3.30545 34.9071 -107.023 34.9064 -8.98911 -164.091 -107.023 -164.091 133.666 GPRESSURE: 9357000 27.5548 44.1585 -127.519 85.3036 69.3996 -173.82 -82.5462 -154.426 111.673 PRESSAVG: 9357000 -0.153533 -28.0363 -7.51771 -28.0363 1.02347 15.5014 -7.51769 15.5014 4.35101 GPRESSAVG: 9357000 -0.12176 -27.8061 -7.65807 -28.3541 1.0371 15.6685 -7.39256 15.0524 4.50544 TIMING: 9357000 CPU: 24582.3, 0.00259643/step Wall: 24582.3, 0.00259643/step, 0.463751 hours remaining, 208.328125 MB of memory in use. ENERGY: 9357000 621.1179 1721.4390 1694.8267 90.2952 -211737.6269 18119.2507 0.0000 0.0000 34604.0774 -154886.6200 300.1045 -189490.6974 -154796.5767 299.9617 42.6609 69.5423 563565.2532 1.7403 1.8069 PRESSURE: 9358000 213.388 -6.32892 -153.261 -6.32932 -164.514 137.227 -153.262 137.227 -94.4511 GPRESSURE: 9358000 255.488 34.8653 -79.061 -51.2333 -166.635 160.562 -200.91 173.582 -29.7089 PRESSAVG: 9358000 2.26466 31.2142 -39.1016 31.2142 -18.3326 11.6993 -39.1016 11.6993 13.8561 GPRESSAVG: 9358000 2.42983 31.0982 -38.8864 31.6469 -18.3971 11.8215 -39.1611 11.7561 13.8081 TIMING: 9358000 CPU: 24584.9, 0.00257805/step Wall: 24584.9, 0.00257805/step, 0.459751 hours remaining, 208.531250 MB of memory in use. ENERGY: 9358000 622.7622 1767.2432 1717.7137 100.0852 -212662.5652 18393.5975 0.0000 0.0000 34791.5063 -155269.6570 301.7300 -190061.1633 -155175.5457 300.3082 -15.1922 19.7148 561789.2110 -0.7373 -0.7197 PRESSURE: 9359000 86.9552 -191.63 89.7496 -191.631 -40.9511 59.565 89.7494 59.5656 -111.605 GPRESSURE: 9359000 70.1377 -223.121 122.49 -126.66 67.0915 150.557 11.0505 -45.0344 -112.696 PRESSAVG: 9359000 4.02709 -1.41076 -15.4202 -1.41075 2.71548 -3.06595 -15.4203 -3.06595 -4.9265 GPRESSAVG: 9359000 3.64303 -1.6926 -15.6791 -1.39243 3.18972 -3.15359 -15.4297 -3.07672 -4.83262 TIMING: 9359000 CPU: 24587.4, 0.00257359/step Wall: 24587.4, 0.00257359/step, 0.458242 hours remaining, 208.531250 MB of memory in use. ENERGY: 9359000 586.4357 1795.9509 1708.9034 111.1373 -211998.4565 18052.4415 0.0000 0.0000 34575.9880 -155167.5997 299.8609 -189743.5877 -155078.0640 299.8649 -21.8670 8.1778 560726.6662 0.6054 0.6667 PRESSURE: 9360000 -187.511 39.4087 -89.2232 39.409 -22.7645 -111.832 -89.223 -111.832 104.599 GPRESSURE: 9360000 -179.254 42.362 -41.2594 70.1057 22.2323 -145.49 -112.66 -45.925 160.871 PRESSAVG: 9360000 8.92455 3.01025 -34.3607 3.01029 -1.41664 -14.2667 -34.3607 -14.2667 -9.50756 GPRESSAVG: 9360000 9.03263 3.03851 -34.2684 2.54885 -1.44537 -13.9173 -34.5629 -14.1817 -9.4337 TIMING: 9360000 CPU: 24590, 0.00257281/step Wall: 24590, 0.00257281/step, 0.457388 hours remaining, 208.531250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9360000 605.4631 1870.7921 1701.2042 106.4788 -211874.6796 18077.6943 0.0000 0.0000 34346.6410 -155166.4061 297.8719 -189513.0471 -155068.8290 299.8039 -35.2254 1.2830 561405.6607 -0.6665 -0.6155 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9360000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9360000 WRITING COORDINATES TO RESTART FILE AT STEP 9360000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9360000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 24594 LDB: ============== END OF LOAD BALANCING =============== 24594 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24594 LDB: ============= START OF LOAD BALANCING ============== 24594.2 LDB: Largest compute 5839 load 0.021614 is 18.1% of average load 0.119739 LDB: Average compute 0.001330 is 1.1% of average load 0.119739 LDB: TIME 24594.2 LOAD: AVG 0.119739 MAX 0.160372 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.867 MB LDB: TIME 24594.2 LOAD: AVG 0.119739 MAX 0.160372 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.07 MB LDB: TIME 24594.2 LOAD: AVG 0.119739 MAX 0.160372 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.07 MB LDB: ============== END OF LOAD BALANCING =============== 24594.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24594.2 PRESSURE: 9361000 -20.5456 -114.153 -70.1888 -114.154 -81.3326 -33.7661 -70.1875 -33.7649 12.1503 GPRESSURE: 9361000 25.6847 -197.158 -10.1001 -17.1701 -63.4006 -45.4008 -39.7468 -8.44095 39.6837 PRESSAVG: 9361000 -18.674 -13.3289 -1.73991 -13.3288 40.6146 20.2358 -1.73992 20.2358 -9.50872 GPRESSAVG: 9361000 -18.4757 -13.2441 -1.88092 -13.2214 40.6177 20.048 -1.87839 20.3282 -9.48363 TIMING: 9361000 CPU: 24592.6, 0.00261384/step Wall: 24592.6, 0.00261384/step, 0.463956 hours remaining, 208.675781 MB of memory in use. ENERGY: 9361000 628.7377 1752.2526 1731.0911 93.9177 -212339.2846 18303.5151 0.0000 0.0000 34358.7435 -155471.0269 297.9768 -189829.7703 -155376.6423 299.5802 -29.9093 0.6559 563392.2558 4.1440 4.2194 PRESSURE: 9362000 -155.619 -151.72 -54.6803 -151.72 -310.135 23.1061 -54.6808 23.1067 189.805 GPRESSURE: 9362000 -80.5231 -245.136 -59.776 -115.501 -234.827 50.4242 -49.307 18.1698 152.726 PRESSAVG: 9362000 1.8347 -27.3617 10.5785 -27.3617 -10.1327 33.4511 10.5785 33.451 5.24005 GPRESSAVG: 9362000 1.53765 -27.5467 10.492 -27.0671 -9.96602 33.4722 10.7569 33.5421 5.29241 TIMING: 9362000 CPU: 24595.2, 0.00257816/step Wall: 24595.2, 0.00257816/step, 0.456906 hours remaining, 208.878906 MB of memory in use. ENERGY: 9362000 575.2008 1810.4852 1699.6284 94.5550 -212156.7932 18183.4651 0.0000 0.0000 34257.6107 -155535.8479 297.0998 -189793.4586 -155445.5302 298.7931 -91.9828 -54.2082 564804.5287 -1.0193 -1.0453 PRESSURE: 9363000 -54.0427 -130.062 -66.416 -130.063 -285.547 -42.2973 -66.4156 -42.2965 -240.171 GPRESSURE: 9363000 -65.6703 -160.42 -113.012 -127.849 -265.287 -21.9907 -17.7753 -58.5777 -140.358 PRESSAVG: 9363000 22.6052 24.2359 2.73741 24.236 40.1438 25.3547 2.7374 25.3547 -37.8785 GPRESSAVG: 9363000 22.6091 24.3529 2.6079 24.2357 39.9969 25.4249 2.40038 25.4606 -37.6769 TIMING: 9363000 CPU: 24597.8, 0.00257192/step Wall: 24597.8, 0.00257192/step, 0.455088 hours remaining, 208.878906 MB of memory in use. ENERGY: 9363000 618.7943 1813.5768 1712.4774 93.3436 -212091.6120 18034.9301 0.0000 0.0000 34415.3548 -155403.1349 298.4678 -189818.4897 -155314.9059 299.4709 -193.2535 -157.1052 561630.1977 8.2902 8.3097 PRESSURE: 9364000 -107.478 54.8547 100.548 54.8547 17.5095 -112.242 100.548 -112.242 -97.4846 GPRESSURE: 9364000 -46.1591 64.2602 84.4288 -20.3547 15.7594 -148.094 111.445 -104.142 -42.7171 PRESSAVG: 9364000 10.5004 2.61151 20.1673 2.61149 24.3255 -39.6276 20.1674 -39.6276 -30.3945 GPRESSAVG: 9364000 10.5292 2.71338 20.0785 2.25226 24.2415 -39.79 20.3244 -40.0165 -30.5125 TIMING: 9364000 CPU: 24600.4, 0.00257795/step Wall: 24600.4, 0.00257795/step, 0.455438 hours remaining, 208.878906 MB of memory in use. ENERGY: 9364000 584.9578 1763.3403 1717.3182 96.0417 -212615.5032 18240.4734 0.0000 0.0000 34453.2063 -155760.1656 298.7961 -190213.3719 -155666.8012 298.6789 -62.4844 -24.3723 562177.3499 1.4771 1.4194 LDB: ============= START OF LOAD BALANCING ============== 24604.3 LDB: ============== END OF LOAD BALANCING =============== 24604.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24604.3 LDB: ============= START OF LOAD BALANCING ============== 24604.6 LDB: Largest compute 5839 load 0.021267 is 17.8% of average load 0.119697 LDB: Average compute 0.001341 is 1.1% of average load 0.119697 LDB: TIME 24604.6 LOAD: AVG 0.119697 MAX 0.159986 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.586 MB LDB: TIME 24604.6 LOAD: AVG 0.119697 MAX 0.159986 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.609 MB LDB: TIME 24604.6 LOAD: AVG 0.119697 MAX 0.159986 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.609 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24604.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24604.6 PRESSURE: 9365000 -125.509 160.505 52.1206 160.505 -10.1922 113.911 52.1201 113.91 -185.162 GPRESSURE: 9365000 -108.134 188.762 2.32612 131.819 -19.6907 75.0591 111.848 111.032 -97.7489 PRESSAVG: 9365000 7.05515 6.04978 -10.2768 6.04976 25.4154 24.2218 -10.2768 24.2217 -12.4537 GPRESSAVG: 9365000 6.68838 5.92156 -10.1284 6.08462 25.5637 24.3132 -10.5663 24.5799 -12.2419 TIMING: 9365000 CPU: 24603, 0.00259183/step Wall: 24603, 0.00259183/step, 0.457169 hours remaining, 208.386719 MB of memory in use. ENERGY: 9365000 574.7513 1751.0008 1712.5318 106.6071 -212675.3084 18272.6514 0.0000 0.0000 34322.1973 -155935.5685 297.6599 -190257.7659 -155836.8030 298.4294 -106.9542 -75.1913 561246.9673 6.6723 6.6701 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9365000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9365000 WRITING COORDINATES TO RESTART FILE AT STEP 9365000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9365000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9366000 -168.916 -87.6874 57.3974 -87.6878 7.78793 -271.509 57.3969 -271.508 -413.871 GPRESSURE: 9366000 -114.73 -106.535 70.9578 -92.9954 -14.4977 -283.47 29.3321 -292.876 -336.782 PRESSAVG: 9366000 9.89779 -5.68753 10.0555 -5.68753 -6.31166 -3.00845 10.0555 -3.00844 -5.07312 GPRESSAVG: 9366000 10.2775 -5.63418 10.1461 -5.67207 -6.36292 -2.8577 10.5722 -2.8802 -5.27024 TIMING: 9366000 CPU: 24605.6, 0.00264123/step Wall: 24605.6, 0.00264123/step, 0.46515 hours remaining, 208.601562 MB of memory in use. ENERGY: 9366000 618.4691 1850.4890 1665.0145 111.0962 -212333.2829 18086.9945 0.0000 0.0000 34518.0589 -155483.1606 299.3585 -190001.2195 -155381.9802 298.9633 -191.6664 -155.3365 561656.3422 -0.4957 -0.4519 PRESSURE: 9367000 4.44731 85.7023 41.7665 85.7007 -47.0319 152.191 41.7671 152.192 10.9206 GPRESSURE: 9367000 60.2837 92.192 27.8663 86.4786 14.8639 115.022 63.7323 208.989 -7.101 PRESSAVG: 9367000 -22.4942 46.6656 10.8754 46.6656 28.2498 8.87367 10.8754 8.87367 13.8679 GPRESSAVG: 9367000 -22.9208 46.5851 10.8654 46.8931 28.3626 9.5169 10.0948 8.21072 14.2535 TIMING: 9367000 CPU: 24608.2, 0.00256442/step Wall: 24608.2, 0.00256442/step, 0.45091 hours remaining, 208.601562 MB of memory in use. ENERGY: 9367000 620.0223 1811.1398 1712.6361 107.5042 -212706.6887 18480.2327 0.0000 0.0000 34461.7154 -155513.4383 298.8699 -189975.1537 -155432.8294 299.4095 -10.5546 22.6822 562316.7683 6.5412 6.5651 PRESSURE: 9368000 -37.9646 153.544 -185.886 153.544 -251.213 97.9914 -185.886 97.9912 -25.4376 GPRESSURE: 9368000 -19.795 126.044 -242.758 144.027 -224.417 85.8207 -194.05 68.4184 24.5603 PRESSAVG: 9368000 20.3615 -4.36556 -23.346 -4.3656 -29.8643 -14.8791 -23.346 -14.8791 11.5396 GPRESSAVG: 9368000 20.1706 -4.33565 -23.2058 -4.61002 -29.7888 -15.5751 -23.0091 -14.4159 11.3783 TIMING: 9368000 CPU: 24610.7, 0.00256852/step Wall: 24610.7, 0.00256852/step, 0.450917 hours remaining, 208.601562 MB of memory in use. ENERGY: 9368000 643.5490 1803.1155 1715.2971 103.3141 -211942.2158 17931.2239 0.0000 0.0000 34625.0711 -155120.6450 300.2866 -189745.7162 -155029.0153 299.0361 -104.8717 -73.2173 562766.1062 0.6789 0.5867 LDB: ============= START OF LOAD BALANCING ============== 24614.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 24614.7 LDB: =============== DONE WITH MIGRATION ================ 24614.7 LDB: ============= START OF LOAD BALANCING ============== 24614.9 LDB: Largest compute 5839 load 0.021426 is 17.9% of average load 0.119722 LDB: Average compute 0.001340 is 1.1% of average load 0.119722 LDB: TIME 24614.9 LOAD: AVG 0.119722 MAX 0.160205 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.172 MB LDB: TIME 24614.9 LOAD: AVG 0.119722 MAX 0.160205 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.379 MB LDB: TIME 24614.9 LOAD: AVG 0.119722 MAX 0.160205 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.379 MB LDB: ============== END OF LOAD BALANCING =============== 24614.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24614.9 PRESSURE: 9369000 231.745 -134.001 -2.66745 -133.999 -149.944 -61.0936 -2.66747 -61.0943 -120.283 GPRESSURE: 9369000 224.988 -131.509 62.8829 -109.337 -104.391 -25.1146 -11.945 -70.4061 -58.5665 PRESSAVG: 9369000 6.44259 -17.1419 7.67646 -17.1419 -6.87765 16.2986 7.67644 16.2986 0.164733 GPRESSAVG: 9369000 6.28256 -16.9818 7.19755 -17.1808 -6.68456 16.333 7.61684 16.5993 0.0862708 TIMING: 9369000 CPU: 24613.3, 0.00259184/step Wall: 24613.3, 0.00259184/step, 0.454293 hours remaining, 208.382812 MB of memory in use. ENERGY: 9369000 573.1436 1834.0929 1715.3711 118.1884 -212142.2428 18177.1644 0.0000 0.0000 34484.9470 -155239.3354 299.0713 -189724.2823 -155148.5464 299.6841 -12.8273 20.6770 561705.6601 -0.0901 -0.1052 PRESSURE: 9370000 68.9243 -158.207 -145.263 -158.207 125.042 10.851 -145.264 10.8506 231.956 GPRESSURE: 9370000 116.451 -153.063 -135.381 -105.682 145.857 -46.7601 -124.646 125.008 248.213 PRESSAVG: 9370000 -35.631 -21.0324 6.82688 -21.0325 8.41196 13.0708 6.82689 13.0708 40.9719 GPRESSAVG: 9370000 -35.1672 -21.3046 7.02352 -20.6478 8.00901 13.3525 6.96321 13.2431 40.7804 TIMING: 9370000 CPU: 24615.9, 0.00257549/step Wall: 24615.9, 0.00257549/step, 0.45071 hours remaining, 208.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9370000 624.2308 1838.3396 1683.2234 113.2908 -213000.0299 18679.1587 0.0000 0.0000 34691.5118 -155370.2748 300.8628 -190061.7866 -155279.6552 299.5843 141.9743 170.1737 562565.0580 4.5843 4.5408 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9370000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9370000 WRITING COORDINATES TO RESTART FILE AT STEP 9370000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9370000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9371000 -112.904 -65.5189 55.416 -65.519 0.929537 73.0848 55.4159 73.0836 -72.9914 GPRESSURE: 9371000 -63.7946 -135.794 131.539 -141.476 12.9949 112.584 -10.7932 47.5505 -27.811 PRESSAVG: 9371000 -10.4959 -6.32929 -7.3287 -6.3293 13.6115 -25.3998 -7.32869 -25.3998 5.9733 GPRESSAVG: 9371000 -10.6972 -6.47619 -7.19571 -6.20097 13.674 -25.3331 -7.4112 -25.8821 5.68896 TIMING: 9371000 CPU: 24618.6, 0.00270468/step Wall: 24618.6, 0.00270468/step, 0.472567 hours remaining, 208.523438 MB of memory in use. ENERGY: 9371000 580.5552 1796.5557 1717.3096 88.0245 -212723.8344 18459.4969 0.0000 0.0000 34651.1970 -155430.6955 300.5132 -190081.8925 -155328.7972 299.5074 -61.6552 -26.2036 564215.2679 3.0296 2.8886 PRESSURE: 9372000 -42.8552 -6.25492 141.887 -6.2556 -187.325 -58.1067 141.886 -58.1066 -85.4884 GPRESSURE: 9372000 -57.2834 70.4155 164.165 -28.3361 -154.064 18.4129 212.53 -121.544 -22.4163 PRESSAVG: 9372000 3.17478 9.38422 8.20055 9.38421 -10.797 -3.03919 8.20053 -3.03919 22.2302 GPRESSAVG: 9372000 2.95161 9.89865 7.97432 9.45625 -10.8952 -3.06926 7.83929 -3.00918 22.4246 TIMING: 9372000 CPU: 24621.2, 0.00258962/step Wall: 24621.2, 0.00258962/step, 0.451745 hours remaining, 208.523438 MB of memory in use. ENERGY: 9372000 626.2994 1798.4296 1675.5985 101.0679 -212512.2587 18174.6385 0.0000 0.0000 34505.3712 -155630.8537 299.2485 -190136.2249 -155540.0262 298.7987 -105.2230 -77.9214 562397.8569 4.8693 4.8270 LDB: ============= START OF LOAD BALANCING ============== 24625.1 LDB: ============== END OF LOAD BALANCING =============== 24625.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24625.1 LDB: ============= START OF LOAD BALANCING ============== 24625.4 LDB: Largest compute 5839 load 0.022012 is 18.4% of average load 0.119772 LDB: Average compute 0.001335 is 1.1% of average load 0.119772 LDB: TIME 24625.4 LOAD: AVG 0.119772 MAX 0.160393 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.68 MB LDB: TIME 24625.4 LOAD: AVG 0.119772 MAX 0.160393 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.883 MB LDB: TIME 24625.4 LOAD: AVG 0.119772 MAX 0.160393 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.883 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24625.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24625.4 PRESSURE: 9373000 213.219 -12.9957 -65.8812 -12.9956 157.461 29.6666 -65.8814 29.6653 54.0541 GPRESSURE: 9373000 251.647 70.6075 -107.865 -35.1804 205.544 17.3192 -26.4115 -61.8181 61.6424 PRESSAVG: 9373000 4.56113 -1.18143 -7.41347 -1.18146 20.2102 -29.6911 -7.41346 -29.6911 -13.3387 GPRESSAVG: 9373000 4.95213 -1.41972 -6.87132 -1.19996 20.0631 -29.4067 -7.27468 -29.9944 -13.5641 TIMING: 9373000 CPU: 24623.8, 0.00260217/step Wall: 24623.8, 0.00260217/step, 0.453212 hours remaining, 208.253906 MB of memory in use. ENERGY: 9373000 601.6171 1754.2932 1702.2478 105.2832 -212370.7760 18359.3979 0.0000 0.0000 34574.7658 -155273.1711 299.8503 -189847.9369 -155178.3036 299.3061 141.5779 172.9445 560672.5670 3.8109 3.8170 PRESSURE: 9374000 -155.92 -38.2582 135.449 -38.2565 52.5152 -51.5552 135.449 -51.5551 68.8255 GPRESSURE: 9374000 -117.569 70.5448 162.063 -132.484 73.9494 1.18602 112.414 -83.1387 117.383 PRESSAVG: 9374000 4.33731 -15.0137 -39.5812 -15.0137 11.8483 -19.5177 -39.5812 -19.5177 -41.9702 GPRESSAVG: 9374000 4.06091 -14.7186 -39.8121 -15.4414 11.8677 -19.5119 -39.8103 -19.4135 -41.664 TIMING: 9374000 CPU: 24626.4, 0.00257181/step Wall: 24626.4, 0.00257181/step, 0.447209 hours remaining, 208.457031 MB of memory in use. ENERGY: 9374000 582.5323 1802.9682 1721.0084 96.8807 -212475.6721 18333.4574 0.0000 0.0000 34459.4263 -155479.3989 298.8500 -189938.8252 -155389.0713 299.0422 -11.5264 24.5877 562806.9761 -8.5949 -8.5785 PRESSURE: 9375000 -16.9552 -60.6109 -49.217 -60.6108 172.567 -17.4438 -49.2174 -17.4439 -187.47 GPRESSURE: 9375000 -28.6909 -90.1441 -5.61438 -69.5669 239.641 0.715246 -63.944 34.0958 -151.891 PRESSAVG: 9375000 -22.6027 1.35271 25.3413 1.35269 42.9918 10.5484 25.3413 10.5484 -19.0343 GPRESSAVG: 9375000 -22.7496 0.807377 25.5701 1.98553 42.9165 10.5524 25.3063 11.3355 -18.8059 TIMING: 9375000 CPU: 24629, 0.00258635/step Wall: 24629, 0.00258635/step, 0.449019 hours remaining, 208.457031 MB of memory in use. ENERGY: 9375000 610.0956 1794.3937 1701.6492 103.0816 -212346.7361 18395.6518 0.0000 0.0000 34721.2338 -155020.6303 301.1205 -189741.8642 -154932.3548 299.1851 -10.6193 19.6866 562253.0405 0.4516 0.4536 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9375000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9375000 WRITING COORDINATES TO RESTART FILE AT STEP 9375000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9375000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9376000 -138.521 -21.579 89.6886 -21.5802 87.3447 -40.6462 89.6895 -40.6482 75.9027 GPRESSURE: 9376000 -57.1634 13.8721 98.0608 -69.6806 93.2255 -100.292 31.3033 -22.4819 92.7432 PRESSAVG: 9376000 -18.9588 -4.45409 -12.7195 -4.4541 45.6221 -2.89865 -12.7195 -2.89865 -35.3782 GPRESSAVG: 9376000 -18.9613 -4.31904 -12.681 -4.44045 45.5942 -3.46228 -12.9597 -2.73516 -35.3187 TIMING: 9376000 CPU: 24631.6, 0.00259924/step Wall: 24631.6, 0.00259924/step, 0.450536 hours remaining, 208.457031 MB of memory in use. ENERGY: 9376000 624.8356 1793.7660 1683.5490 110.4655 -211756.8127 18122.3320 0.0000 0.0000 34414.8133 -155007.0514 298.4631 -189421.8647 -154909.4731 299.9871 8.2421 42.9351 562442.7232 -2.9049 -2.8953 LDB: ============= START OF LOAD BALANCING ============== 24635.5 LDB: ============== END OF LOAD BALANCING =============== 24635.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24635.5 LDB: ============= START OF LOAD BALANCING ============== 24635.7 LDB: Largest compute 5839 load 0.021114 is 17.7% of average load 0.119619 LDB: Average compute 0.001330 is 1.1% of average load 0.119619 LDB: TIME 24635.7 LOAD: AVG 0.119619 MAX 0.160651 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.996 MB LDB: TIME 24635.7 LOAD: AVG 0.119619 MAX 0.160651 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.184 MB LDB: TIME 24635.7 LOAD: AVG 0.119619 MAX 0.160651 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.184 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24635.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24635.8 PRESSURE: 9377000 54.0639 105.445 60.8227 105.444 -95.7506 154.096 60.8215 154.096 -175.253 GPRESSURE: 9377000 93.0984 83.8315 150.031 94.2394 -68.0903 105.105 47.8058 155.933 -131.828 PRESSAVG: 9377000 -19.5644 -10.5363 19.7156 -10.5364 4.18784 19.6137 19.7157 19.6137 3.98973 GPRESSAVG: 9377000 -19.5628 -10.3859 19.6742 -10.8069 4.07729 20.0982 20.0934 19.0468 3.86291 TIMING: 9377000 CPU: 24634.1, 0.00259827/step Wall: 24634.1, 0.00259827/step, 0.449646 hours remaining, 207.046875 MB of memory in use. ENERGY: 9377000 620.5176 1830.2316 1698.3305 100.2188 -212098.0771 18101.3388 0.0000 0.0000 34425.1726 -155322.2672 298.5529 -189747.4397 -155231.6248 299.8216 -72.3133 -35.6067 561776.8220 -3.7956 -3.8742 PRESSURE: 9378000 39.1785 29.1379 30.8393 29.1374 -127.88 101.392 30.8395 101.392 -362.333 GPRESSURE: 9378000 25.7736 -4.06659 47.8386 -8.85422 -57.0996 63.115 46.6166 36.0859 -321.761 PRESSAVG: 9378000 5.87344 -12.7851 -3.69413 -12.7851 -6.39101 11.1174 -3.69414 11.1174 -12.2481 GPRESSAVG: 9378000 5.74441 -12.2302 -3.72036 -12.8765 -6.30422 10.9012 -3.62611 11.1759 -12.3444 TIMING: 9378000 CPU: 24636.7, 0.0025696/step Wall: 24636.7, 0.0025696/step, 0.44397 hours remaining, 207.046875 MB of memory in use. ENERGY: 9378000 609.5846 1808.8741 1702.3210 106.9628 -212097.2971 18166.4503 0.0000 0.0000 34704.6889 -154998.4154 300.9771 -189703.1043 -154899.0569 299.4569 -150.3449 -117.6955 563136.9346 -4.2552 -4.3014 PRESSURE: 9379000 33.1129 27.004 -20.832 27.004 64.5488 -126.3 -20.8313 -126.301 -18.4054 GPRESSURE: 9379000 114.616 92.7844 14.4112 -84.4296 106.435 -107.822 -33.4327 -68.4036 -41.5596 PRESSAVG: 9379000 8.83644 4.53653 -25.8873 4.53653 -27.2312 -5.5905 -25.8872 -5.59046 19.1604 GPRESSAVG: 9379000 9.0261 4.10909 -25.9312 4.53285 -27.3904 -5.61473 -25.869 -5.56437 19.123 TIMING: 9379000 CPU: 24639.3, 0.00257353/step Wall: 24639.3, 0.00257353/step, 0.443935 hours remaining, 207.046875 MB of memory in use. ENERGY: 9379000 613.7042 1797.9203 1708.9145 98.1453 -212400.2163 18342.1584 0.0000 0.0000 34721.3767 -155117.9970 301.1218 -189839.3737 -155018.2689 300.0133 26.4187 59.8304 560596.5776 0.2552 0.2529 PRESSURE: 9380000 -71.5507 -4.24937 -33.8459 -4.24898 75.9326 55.8042 -33.8452 55.8034 -53.7775 GPRESSURE: 9380000 -28.2811 -11.0366 49.8999 42.6513 104.833 -69.646 1.24115 77.6097 -21.0546 PRESSAVG: 9380000 15.8509 -2.70662 1.75755 -2.70665 -16.4414 6.64717 1.75759 6.6472 -10.2805 GPRESSAVG: 9380000 16.0815 -3.01338 1.76537 -2.92903 -16.4368 6.62544 2.29407 7.07854 -10.3509 TIMING: 9380000 CPU: 24641.9, 0.00256661/step Wall: 24641.9, 0.00256661/step, 0.442027 hours remaining, 207.046875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9380000 570.4293 1832.8297 1720.7080 105.1763 -212088.8817 18196.1880 0.0000 0.0000 34438.8791 -155224.6713 298.6718 -189663.5504 -155128.4730 300.0223 -16.4652 18.4993 563600.0358 -3.6237 -3.5687 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9380000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9380000 WRITING COORDINATES TO RESTART FILE AT STEP 9380000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9380000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 24645.9 LDB: ============== END OF LOAD BALANCING =============== 24645.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24645.9 LDB: ============= START OF LOAD BALANCING ============== 24646.1 LDB: Largest compute 5839 load 0.020118 is 16.8% of average load 0.119659 LDB: Average compute 0.001330 is 1.1% of average load 0.119659 LDB: TIME 24646.1 LOAD: AVG 0.119659 MAX 0.162376 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.559 MB LDB: TIME 24646.1 LOAD: AVG 0.119659 MAX 0.162376 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.766 MB LDB: TIME 24646.1 LOAD: AVG 0.119659 MAX 0.162376 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.766 MB LDB: ============== END OF LOAD BALANCING =============== 24646.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24646.1 PRESSURE: 9381000 -72.5945 116.011 -48.4843 116.01 7.45105 -28.3097 -48.4837 -28.3093 -159.08 GPRESSURE: 9381000 16.1529 210.242 -128.999 122.621 81.9185 -52.0675 -18.2392 -64.5982 -211.491 PRESSAVG: 9381000 13.9192 -16.3147 -3.76333 -16.3147 -14.1722 0.00275042 -3.76335 0.00269445 0.101787 GPRESSAVG: 9381000 14.0105 -15.7844 -3.59748 -16.2967 -14.3012 0.0621787 -4.07679 -0.579859 0.0523953 TIMING: 9381000 CPU: 24644.5, 0.00265502/step Wall: 24644.5, 0.00265502/step, 0.456515 hours remaining, 207.886719 MB of memory in use. ENERGY: 9381000 621.8549 1798.3884 1705.4612 101.3367 -211898.7365 17943.9181 0.0000 0.0000 34668.9968 -155058.7804 300.6675 -189727.7772 -154961.8549 299.5349 -74.7410 -37.8066 561265.1038 -0.0504 -0.0794 PRESSURE: 9382000 -56.9423 98.938 77.7719 98.9393 -380.506 -98.3468 77.7719 -98.3454 -150.132 GPRESSURE: 9382000 -15.1758 -7.18952 7.6998 121.461 -343.263 -44.0846 128.549 -209.813 -131.204 PRESSAVG: 9382000 -7.47751 -16.19 -13.5697 -16.19 16.3584 7.68656 -13.5697 7.68658 -6.48174 GPRESSAVG: 9382000 -7.44619 -16.071 -13.4908 -16.3924 16.5732 7.49607 -14.1658 8.3105 -6.53401 TIMING: 9382000 CPU: 24647.1, 0.00255727/step Wall: 24647.1, 0.00255727/step, 0.438998 hours remaining, 207.886719 MB of memory in use. ENERGY: 9382000 598.0526 1790.3541 1746.7903 94.2193 -211864.5848 17852.1063 0.0000 0.0000 34556.1242 -155226.9379 299.6886 -189783.0621 -155132.0931 299.4884 -195.8601 -163.2144 562241.1756 0.7997 0.8643 PRESSURE: 9383000 -20.2731 -3.85554 220.59 -3.85572 -110.95 16.652 220.59 16.6515 289.429 GPRESSURE: 9383000 24.2334 -14.4798 197.885 -6.94572 -58.8027 71.5305 225.788 -14.8169 294.844 PRESSAVG: 9383000 4.99366 -8.00789 5.03435 -8.00792 -16.407 -27.2131 5.0343 -27.2131 5.70886 GPRESSAVG: 9383000 4.75659 -8.38411 4.80754 -7.44981 -16.5516 -27.0684 5.32445 -27.1724 5.94499 TIMING: 9383000 CPU: 24649.6, 0.00256732/step Wall: 24649.6, 0.00256732/step, 0.44001 hours remaining, 207.886719 MB of memory in use. ENERGY: 9383000 619.0182 1879.6278 1701.7774 104.3904 -212342.8500 18430.5892 0.0000 0.0000 34651.5041 -154955.9430 300.5158 -189607.4470 -154855.6900 300.2968 52.7353 86.7584 562691.1141 -1.9015 -1.9500 PRESSURE: 9384000 27.4865 -159.877 -122.052 -159.877 -52.4837 69.2681 -122.052 69.2699 100.115 GPRESSURE: 9384000 43.3693 -188.384 -152.508 -157.609 -3.01389 117.307 -99.032 89.0571 130.076 PRESSAVG: 9384000 -37.9774 19.1667 3.7321 19.1667 19.55 -14.6216 3.73206 -14.6216 -1.04976 GPRESSAVG: 9384000 -38.0173 19.1688 3.6805 18.8667 19.5898 -14.9412 3.88265 -14.7003 -1.14872 TIMING: 9384000 CPU: 24652.2, 0.00256467/step Wall: 24652.2, 0.00256467/step, 0.438844 hours remaining, 207.886719 MB of memory in use. ENERGY: 9384000 591.7461 1786.2022 1689.1721 102.2655 -212282.5380 18381.1913 0.0000 0.0000 34726.7813 -155005.1795 301.1687 -189731.9608 -154907.3939 300.0407 25.0391 56.8105 564020.9795 -6.4924 -6.5254 LDB: ============= START OF LOAD BALANCING ============== 24656.1 LDB: ============== END OF LOAD BALANCING =============== 24656.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24656.1 LDB: ============= START OF LOAD BALANCING ============== 24656.4 LDB: Largest compute 5839 load 0.021421 is 17.9% of average load 0.119746 LDB: Average compute 0.001336 is 1.1% of average load 0.119746 LDB: TIME 24656.4 LOAD: AVG 0.119746 MAX 0.162218 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.84 MB LDB: TIME 24656.4 LOAD: AVG 0.119746 MAX 0.162218 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.043 MB LDB: TIME 24656.4 LOAD: AVG 0.119746 MAX 0.162218 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.043 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24656.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24656.4 PRESSURE: 9385000 148.327 64.5466 99.1001 64.5465 69.947 79.8054 99.1003 79.8051 117.811 GPRESSURE: 9385000 191.706 99.9168 54.9609 67.6982 65.2971 168.175 195.982 118.882 155.887 PRESSAVG: 9385000 2.85676 -13.5066 -11.7238 -13.5066 -13.6931 20.2856 -11.7238 20.2856 8.07869 GPRESSAVG: 9385000 2.99686 -13.8108 -11.5312 -12.7388 -13.7221 20.7677 -11.6761 20.0249 8.23498 TIMING: 9385000 CPU: 24654.8, 0.00259225/step Wall: 24654.8, 0.00259225/step, 0.442843 hours remaining, 207.273438 MB of memory in use. ENERGY: 9385000 566.0548 1805.5353 1708.9988 99.2883 -212748.2613 18371.5987 0.0000 0.0000 34906.7589 -155290.0264 302.7295 -190196.7853 -155191.8408 300.1253 112.0285 137.6300 562366.1952 -0.9192 -0.8301 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9385000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9385000 WRITING COORDINATES TO RESTART FILE AT STEP 9385000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9385000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9386000 348.322 91.0369 -84.2435 91.0365 75.6697 -13.4466 -84.2437 -13.4471 172.507 GPRESSURE: 9386000 371.411 80.6851 -64.9582 109.276 87.6043 96.7672 -27.0492 -45.0552 216.37 PRESSAVG: 9386000 -13.1077 -13.9668 -3.05753 -13.9668 -3.93438 10.0253 -3.0575 10.0253 -3.38411 GPRESSAVG: 9386000 -13.0785 -13.7693 -3.63031 -14.2263 -3.83289 10.0549 -2.9522 9.85852 -3.57589 TIMING: 9386000 CPU: 24658.4, 0.00361246/step Wall: 24658.4, 0.00361246/step, 0.616126 hours remaining, 207.273438 MB of memory in use. ENERGY: 9386000 605.9117 1819.9956 1692.2475 113.1442 -212232.5692 18505.2387 0.0000 0.0000 34180.7329 -155315.2986 296.4330 -189496.0314 -155224.1321 299.6825 198.8327 225.1287 562299.9483 -6.8087 -6.8291 PRESSURE: 9387000 129.253 -15.7671 -133.725 -15.7679 36.972 -4.51016 -133.724 -4.50872 54.1513 GPRESSURE: 9387000 184.282 -51.3211 -148.441 15.0739 52.3567 -22.9788 -198.855 -15.2328 80.8497 PRESSAVG: 9387000 -11.3442 10.0807 -10.3225 10.0807 -14.847 -11.0167 -10.3225 -11.0167 9.14718 GPRESSAVG: 9387000 -11.7575 9.83673 -9.84712 9.84137 -14.7459 -10.7005 -10.8077 -11.5622 9.26045 TIMING: 9387000 CPU: 24661, 0.0025849/step Wall: 24661, 0.0025849/step, 0.440151 hours remaining, 207.273438 MB of memory in use. ENERGY: 9387000 578.6399 1825.2073 1698.1708 103.7298 -212760.0734 18320.7035 0.0000 0.0000 34517.6215 -155716.0006 299.3547 -190233.6221 -155626.3922 299.0516 73.4589 105.8295 559194.4268 -5.6814 -5.7476 PRESSURE: 9388000 -242.873 80.4171 -44.9976 80.4165 -13.4909 50.7885 -44.9974 50.787 -164.275 GPRESSURE: 9388000 -190.585 86.3847 -82.8075 40.2193 34.79 72.1345 -66.9126 16.7402 -169.747 PRESSAVG: 9388000 -5.59132 -12.9771 -19.801 -12.9771 -14.2432 -5.6127 -19.8009 -5.6127 17.1908 GPRESSAVG: 9388000 -5.01348 -12.8004 -20.428 -13.2168 -14.1733 -5.78072 -19.2315 -5.2131 16.7669 TIMING: 9388000 CPU: 24663.6, 0.00258737/step Wall: 24663.6, 0.00258737/step, 0.439853 hours remaining, 207.273438 MB of memory in use. ENERGY: 9388000 652.8620 1841.3645 1707.9045 102.7300 -212467.6737 18246.7456 0.0000 0.0000 34294.2323 -155621.8348 297.4174 -189916.0670 -155529.4548 298.6008 -140.2128 -108.5139 562981.8523 -0.8812 -0.8066 LDB: ============= START OF LOAD BALANCING ============== 24667.5 LDB: ============== END OF LOAD BALANCING =============== 24667.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24667.5 LDB: ============= START OF LOAD BALANCING ============== 24667.8 LDB: Largest compute 5839 load 0.020719 is 17.3% of average load 0.119661 LDB: Average compute 0.001334 is 1.1% of average load 0.119661 LDB: TIME 24667.8 LOAD: AVG 0.119661 MAX 0.159938 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.156 MB LDB: TIME 24667.8 LOAD: AVG 0.119661 MAX 0.159938 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.359 MB LDB: TIME 24667.8 LOAD: AVG 0.119661 MAX 0.159938 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.359 MB LDB: ============== END OF LOAD BALANCING =============== 24667.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24667.8 PRESSURE: 9389000 -230.833 10.6478 33.7142 10.6481 -279.568 62.3048 33.7141 62.3048 245.542 GPRESSURE: 9389000 -194.973 15.351 13.8232 -11.9006 -227.688 81.515 101.368 15.8081 259.608 PRESSAVG: 9389000 -4.59713 9.09147 18.4848 9.09144 -26.1852 7.04425 18.4848 7.04427 18.0815 GPRESSAVG: 9389000 -4.60125 9.55895 18.9523 9.25268 -26.3887 6.62157 18.0489 7.27364 18.2415 TIMING: 9389000 CPU: 24666.2, 0.00259802/step Wall: 24666.2, 0.00259802/step, 0.440942 hours remaining, 207.816406 MB of memory in use. ENERGY: 9389000 620.5594 1835.1724 1712.7817 98.4890 -212214.6841 18369.1427 0.0000 0.0000 34270.1056 -155308.4333 297.2081 -189578.5389 -155217.4203 299.1426 -88.2861 -54.3510 562729.3092 -4.2336 -4.2495 PRESSURE: 9390000 80.5772 36.2541 -67.7194 36.2542 8.87641 -196.778 -67.7189 -196.777 119.655 GPRESSURE: 9390000 124.589 99.1897 -50.2243 77.3782 32.2495 -206.812 -29.3271 -163.58 159.265 PRESSAVG: 9390000 -32.1172 -5.32005 12.205 -5.32007 10.053 19.7742 12.2049 19.7742 16.1804 GPRESSAVG: 9390000 -32.033 -5.74107 12.0052 -4.82338 9.83944 20.2158 12.4179 19.3486 16.0138 TIMING: 9390000 CPU: 24668.7, 0.00256909/step Wall: 24668.7, 0.00256909/step, 0.435318 hours remaining, 207.816406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9390000 591.2682 1811.1142 1730.7689 101.2576 -212119.1301 18163.6601 0.0000 0.0000 34448.1323 -155272.9288 298.7521 -189721.0612 -155175.8019 299.7596 69.7030 105.3678 561705.2344 -1.9613 -2.0599 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9390000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9390000 WRITING COORDINATES TO RESTART FILE AT STEP 9390000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9390000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9391000 226.11 -53.2783 203.115 -53.2776 -206.815 -91.0653 203.115 -91.0662 -198.325 GPRESSURE: 9391000 189.417 -115.976 191.984 -23.7822 -163.082 -49.277 170.46 -151.47 -113.99 PRESSAVG: 9391000 -18.4975 19.4871 1.98697 19.4871 -9.83832 -18.276 1.98699 -18.276 30.0349 GPRESSAVG: 9391000 -18.9243 19.8387 2.20006 19.0789 -9.74489 -18.2665 1.58051 -18.4973 30.5789 TIMING: 9391000 CPU: 24671.4, 0.00262077/step Wall: 24671.4, 0.00262077/step, 0.443346 hours remaining, 207.941406 MB of memory in use. ENERGY: 9391000 585.5668 1758.7617 1731.9172 99.3495 -212447.6848 18137.9293 0.0000 0.0000 34551.0645 -155583.0958 299.6447 -190134.1603 -155492.0008 299.0121 -59.6766 -29.2182 562056.8250 0.5664 0.6366 PRESSURE: 9392000 274.343 -103.708 73.298 -103.708 -8.66953 -14.1187 73.2978 -14.1179 -63.3276 GPRESSURE: 9392000 375.713 -120.792 28.6075 -54.4159 -21.5623 -70.7474 170.257 -64.0258 -48.7315 PRESSAVG: 9392000 20.8154 5.06027 11.5387 5.06032 -26.1466 -7.75451 11.5387 -7.75455 5.63463 GPRESSAVG: 9392000 21.1272 5.33735 11.518 4.93103 -26.2869 -7.95134 11.8526 -7.62885 5.644 TIMING: 9392000 CPU: 24673.9, 0.00257787/step Wall: 24673.9, 0.00257787/step, 0.435373 hours remaining, 207.941406 MB of memory in use. ENERGY: 9392000 597.0151 1799.0175 1717.2747 109.6140 -212333.9448 18527.6492 0.0000 0.0000 34301.7268 -155281.6476 297.4824 -189583.3744 -155191.3859 298.6007 67.4486 101.8064 562491.6675 0.1011 0.1614 LDB: ============= START OF LOAD BALANCING ============== 24677.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 24677.9 LDB: =============== DONE WITH MIGRATION ================ 24677.9 LDB: ============= START OF LOAD BALANCING ============== 24678.1 LDB: Largest compute 5839 load 0.021908 is 18.3% of average load 0.119673 LDB: Average compute 0.001336 is 1.1% of average load 0.119673 LDB: TIME 24678.1 LOAD: AVG 0.119673 MAX 0.160632 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 210.645 MB LDB: TIME 24678.1 LOAD: AVG 0.119673 MAX 0.160632 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.848 MB LDB: TIME 24678.1 LOAD: AVG 0.119673 MAX 0.160632 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.848 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24678.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24678.1 PRESSURE: 9393000 6.88771 45.0342 -42.7511 45.0334 -23.1965 -91.0816 -42.7507 -91.0823 13.8539 GPRESSURE: 9393000 52.7017 146.357 -19.9728 20.7718 -79.0237 -129.772 -52.6824 -131.303 117.063 PRESSAVG: 9393000 2.51385 3.63053 4.86058 3.63049 -26.2816 8.23276 4.86054 8.23279 10.5199 GPRESSAVG: 9393000 2.31373 3.49569 4.79096 3.77059 -26.1836 8.5643 5.05771 8.35056 10.5681 TIMING: 9393000 CPU: 24676.5, 0.0025862/step Wall: 24676.5, 0.0025862/step, 0.436062 hours remaining, 207.304688 MB of memory in use. ENERGY: 9393000 599.6281 1747.0538 1734.8204 88.2348 -212084.5257 18071.7090 0.0000 0.0000 34576.7458 -155266.3339 299.8675 -189843.0796 -155170.6121 299.4986 -0.8183 30.2469 560982.2100 -4.4160 -4.4339 PRESSURE: 9394000 14.7778 221.653 61.3445 221.651 90.868 105.217 61.344 105.219 145.111 GPRESSURE: 9394000 21.5012 173.152 157.854 204.657 105.977 145.28 1.22002 -19.3392 219.475 PRESSAVG: 9394000 -9.16718 -10.0685 36.9059 -10.0685 10.0288 -16.7359 36.9059 -16.7358 -7.04973 GPRESSAVG: 9394000 -9.18072 -10.2424 37.4929 -9.98185 9.89864 -16.9615 36.5333 -16.4948 -6.95886 TIMING: 9394000 CPU: 24679.1, 0.00258365/step Wall: 24679.1, 0.00258365/step, 0.434915 hours remaining, 207.304688 MB of memory in use. ENERGY: 9394000 571.7628 1777.2175 1706.8213 106.4225 -212243.3859 18214.4020 0.0000 0.0000 34457.3627 -155409.3971 298.8321 -189866.7597 -155319.0141 298.6398 83.5857 115.6510 560273.5004 -2.0627 -2.0803 PRESSURE: 9395000 -32.0553 81.6233 33.6363 81.6218 -117.869 -27.061 33.6364 -27.0611 -253.235 GPRESSURE: 9395000 -8.35674 107.781 33.1088 69.7849 -67.3116 40.1845 8.05642 23.5117 -238.342 PRESSAVG: 9395000 -46.7343 6.04697 -10.6141 6.04697 42.1521 -16.0809 -10.6141 -16.081 -5.11474 GPRESSAVG: 9395000 -46.7829 6.21306 -10.8444 5.80067 42.2836 -15.9804 -10.7869 -16.4366 -5.10822 TIMING: 9395000 CPU: 24681.7, 0.00257269/step Wall: 24681.7, 0.00257269/step, 0.432355 hours remaining, 207.304688 MB of memory in use. ENERGY: 9395000 606.0097 1793.9697 1705.7655 101.6066 -212279.0809 18156.6521 0.0000 0.0000 34350.8019 -155564.2755 297.9080 -189915.0773 -155467.9464 298.6498 -134.3864 -104.6700 562439.5055 -3.2323 -3.2025 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9395000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9395000 WRITING COORDINATES TO RESTART FILE AT STEP 9395000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9395000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9396000 -179.382 26.2724 45.2976 26.2734 126.284 -30.4431 45.2968 -30.4432 -85.5587 GPRESSURE: 9396000 -134.555 71.8369 29.0986 16.1373 140.113 -120.269 18.2625 -22.5259 -47.7124 PRESSAVG: 9396000 -7.84992 17.1983 -3.0396 17.1982 -4.25013 -11.9926 -3.03962 -11.9926 19.4656 GPRESSAVG: 9396000 -7.61883 17.0083 -3.04034 17.5266 -4.08959 -12.1941 -2.6279 -11.7763 19.4274 TIMING: 9396000 CPU: 24684.3, 0.00266017/step Wall: 24684.3, 0.00266017/step, 0.446318 hours remaining, 207.429688 MB of memory in use. ENERGY: 9396000 608.3765 1793.4839 1746.2639 107.3155 -212519.9236 18291.3715 0.0000 0.0000 34659.1140 -155313.9983 300.5818 -189973.1123 -155226.3399 298.7935 -46.2189 -14.0514 561028.3247 2.4552 2.5730 LDB: ============= START OF LOAD BALANCING ============== 24688.3 LDB: ============== END OF LOAD BALANCING =============== 24688.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24688.3 LDB: ============= START OF LOAD BALANCING ============== 24688.5 LDB: Largest compute 5839 load 0.021932 is 18.3% of average load 0.119667 LDB: Average compute 0.001337 is 1.1% of average load 0.119667 LDB: TIME 24688.5 LOAD: AVG 0.119667 MAX 0.161015 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.707 MB LDB: TIME 24688.5 LOAD: AVG 0.119667 MAX 0.161015 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.91 MB LDB: TIME 24688.5 LOAD: AVG 0.119667 MAX 0.161015 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.91 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24688.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24688.5 PRESSURE: 9397000 177.325 57.5354 -131.399 57.5357 79.6412 -94.4034 -131.4 -94.4041 -155.877 GPRESSURE: 9397000 215.419 32.4196 -46.9721 60.1312 127.938 -115.246 -191.095 32.8193 -141.089 PRESSAVG: 9397000 -7.26184 15.4874 15.4504 15.4874 7.36564 -52.4232 15.4504 -52.4231 6.6651 GPRESSAVG: 9397000 -7.28431 15.2126 15.0656 15.7752 6.90472 -52.0339 15.5391 -52.6208 6.83922 TIMING: 9397000 CPU: 24686.9, 0.00259459/step Wall: 24686.9, 0.00259459/step, 0.434594 hours remaining, 209.214844 MB of memory in use. ENERGY: 9397000 591.6504 1855.9090 1701.1280 103.2950 -212472.7672 18449.8909 0.0000 0.0000 34454.1867 -155316.7073 298.8046 -189770.8940 -155226.5340 299.7643 33.6965 67.4227 561508.7551 2.2563 2.1532 PRESSURE: 9398000 1.43308 -77.9101 88.3459 -77.9106 -161.089 99.8726 88.3467 99.8717 -225.857 GPRESSURE: 9398000 84.9451 -55.4177 84.3636 -121.94 -130.561 156.843 39.2128 87.1429 -229.585 PRESSAVG: 9398000 11.3318 2.67754 -10.0559 2.67752 -3.59078 -18.1107 -10.0559 -18.1108 -1.91813 GPRESSAVG: 9398000 11.1539 2.61926 -9.56278 2.31195 -3.19203 -18.1901 -10.3503 -18.253 -2.15935 TIMING: 9398000 CPU: 24689.5, 0.00258058/step Wall: 24689.5, 0.00258058/step, 0.43153 hours remaining, 209.359375 MB of memory in use. ENERGY: 9398000 603.0675 1786.6182 1712.5615 106.9785 -211980.2832 18148.6271 0.0000 0.0000 34429.8429 -155192.5876 298.5935 -189622.4305 -155097.0195 299.8117 -128.5043 -91.7337 562704.5898 1.9410 1.9342 PRESSURE: 9399000 223.244 97.5771 -193.134 97.5772 -9.57163 76.0484 -193.134 76.047 208.39 GPRESSURE: 9399000 233.022 45.4534 -142.667 134.899 48.0004 165.611 -161.127 84.0669 237.074 PRESSAVG: 9399000 -1.58719 -21.6305 -9.61909 -21.6304 -19.4934 6.03873 -9.61909 6.03871 20.4493 GPRESSAVG: 9399000 -1.74765 -21.3806 -9.92654 -21.5424 -19.3489 6.09013 -9.84766 5.97003 20.4108 TIMING: 9399000 CPU: 24692.1, 0.00258184/step Wall: 24692.1, 0.00258184/step, 0.431024 hours remaining, 209.359375 MB of memory in use. ENERGY: 9399000 638.3081 1799.8598 1716.1194 106.4039 -212438.5147 18599.6142 0.0000 0.0000 34554.4169 -155023.7923 299.6738 -189578.2092 -154932.2488 299.4032 140.6875 172.6991 563530.5170 -0.2104 -0.2286 PRESSURE: 9400000 -14.8653 7.51704 41.7194 7.51667 -40.1203 60.7094 41.7199 60.71 114.09 GPRESSURE: 9400000 -3.01308 23.559 130.424 45.4256 53.7962 -69.4619 -20.8336 116.693 107.882 PRESSAVG: 9400000 -10.5226 -11.7354 -35.616 -11.7354 -6.19192 5.39779 -35.616 5.39777 21.0744 GPRESSAVG: 9400000 -10.4292 -11.5549 -35.739 -11.7955 -6.52965 5.05509 -35.3171 5.51822 21.2084 TIMING: 9400000 CPU: 24694.7, 0.00259065/step Wall: 24694.7, 0.00259065/step, 0.431775 hours remaining, 209.359375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9400000 564.6125 1760.9868 1730.3732 101.3796 -211925.1452 18083.2431 0.0000 0.0000 34511.0360 -155173.5139 299.2976 -189684.5499 -155087.2497 299.2671 19.7014 52.8884 561489.6972 1.4533 1.4165 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9400000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9400000 WRITING COORDINATES TO RESTART FILE AT STEP 9400000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9400000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 24698.6 LDB: ============== END OF LOAD BALANCING =============== 24698.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24698.7 LDB: ============= START OF LOAD BALANCING ============== 24698.9 LDB: Largest compute 5839 load 0.020233 is 16.9% of average load 0.119733 LDB: Average compute 0.001329 is 1.1% of average load 0.119733 LDB: TIME 24698.9 LOAD: AVG 0.119733 MAX 0.163977 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.617 MB LDB: TIME 24698.9 LOAD: AVG 0.119733 MAX 0.163977 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.621 MB LDB: TIME 24698.9 LOAD: AVG 0.119733 MAX 0.163977 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.621 MB LDB: ============== END OF LOAD BALANCING =============== 24698.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24698.9 PRESSURE: 9401000 -38.34 -30.9205 -66.1522 -30.9191 33.7195 -69.1447 -66.1532 -69.1432 -411.366 GPRESSURE: 9401000 18.6644 12.6502 -76.8967 -4.14482 30.6423 -52.853 43.7367 -33.7767 -373.563 PRESSAVG: 9401000 -28.5084 12.7614 4.42965 12.7614 29.4362 -4.05875 4.42968 -4.05877 5.28565 GPRESSAVG: 9401000 -28.8225 12.6109 4.94405 12.8221 29.7733 -3.6158 4.39234 -4.07502 5.2536 TIMING: 9401000 CPU: 24697.3, 0.0026216/step Wall: 24697.3, 0.0026216/step, 0.436205 hours remaining, 208.839844 MB of memory in use. ENERGY: 9401000 583.5823 1749.0205 1702.8750 105.4390 -211564.7292 17800.8933 0.0000 0.0000 34522.8509 -155100.0681 299.4001 -189622.9191 -155005.1101 300.0204 -138.6622 -108.0854 561702.2085 2.0711 2.0682 PRESSURE: 9402000 -81.2264 -35.3087 -104.633 -35.3089 95.8826 -58.3633 -104.632 -58.3643 160.957 GPRESSURE: 9402000 -64.0319 50.73 -85.1929 1.21574 122.326 -81.283 -114.238 6.33383 210.913 PRESSAVG: 9402000 14.0961 -6.30868 -11.2945 -6.30872 -26.9429 -10.6144 -11.2945 -10.6145 10.5319 GPRESSAVG: 9402000 14.0534 -6.06497 -11.5316 -6.64871 -27.1259 -10.8804 -11.5312 -10.8363 10.7153 TIMING: 9402000 CPU: 24699.9, 0.00257948/step Wall: 24699.9, 0.00257948/step, 0.428481 hours remaining, 209.246094 MB of memory in use. ENERGY: 9402000 598.7187 1794.3888 1692.2041 97.8317 -212095.6852 18321.9227 0.0000 0.0000 34439.7246 -155150.8945 298.6792 -189590.6191 -155056.2613 299.7265 58.5377 89.7357 562159.7227 -0.7716 -0.7857 PRESSURE: 9403000 -204.27 90.8453 0.48646 90.8465 -14.8962 -9.80328 0.487339 -9.80421 41.6331 GPRESSURE: 9403000 -151.048 87.2956 6.24075 21.1807 -36.4996 -10.6706 -61.7983 -10.6844 116.715 PRESSAVG: 9403000 -13.6336 2.02805 -7.17989 2.02806 21.0705 -5.90912 -7.17984 -5.90915 -16.0896 GPRESSAVG: 9403000 -13.5366 1.56671 -6.76822 2.17509 21.4551 -6.3524 -7.83434 -5.50194 -16.4172 TIMING: 9403000 CPU: 24702.5, 0.00258407/step Wall: 24702.5, 0.00258407/step, 0.428525 hours remaining, 209.246094 MB of memory in use. ENERGY: 9403000 601.8756 1777.8378 1700.8514 101.6140 -212021.3485 18078.7075 0.0000 0.0000 34356.2178 -155404.2445 297.9549 -189760.4623 -155315.9342 299.1388 -59.1778 -23.6108 560953.4757 -2.8842 -2.8329 PRESSURE: 9404000 -17.5654 74.7199 11.0547 74.7195 -64.2725 -6.75183 11.0555 -6.75073 147.083 GPRESSURE: 9404000 -46.7099 106.625 -56.0515 19.5982 -3.20528 47.9006 82.9676 -32.4849 215.621 PRESSAVG: 9404000 -5.52167 36.969 32.6642 36.969 2.26943 9.29817 32.6642 9.29819 2.73613 GPRESSAVG: 9404000 -5.56321 37.5541 32.7336 36.6144 2.09468 9.42468 33.0989 9.13498 3.01745 TIMING: 9404000 CPU: 24705.1, 0.00258599/step Wall: 24705.1, 0.00258599/step, 0.428126 hours remaining, 209.246094 MB of memory in use. ENERGY: 9404000 598.4022 1809.9933 1709.8117 106.1500 -212604.3201 18409.3207 0.0000 0.0000 34322.9479 -155647.6944 297.6664 -189970.6424 -155555.8831 299.0981 21.7485 55.2354 560592.3469 -0.1720 -0.1504 LDB: ============= START OF LOAD BALANCING ============== 24709 LDB: ============== END OF LOAD BALANCING =============== 24709 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24709 LDB: ============= START OF LOAD BALANCING ============== 24709.3 LDB: Largest compute 5839 load 0.020567 is 17.2% of average load 0.119658 LDB: Average compute 0.001331 is 1.1% of average load 0.119658 LDB: TIME 24709.3 LOAD: AVG 0.119658 MAX 0.162416 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.863 MB LDB: TIME 24709.3 LOAD: AVG 0.119658 MAX 0.162416 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.938 MB LDB: TIME 24709.3 LOAD: AVG 0.119658 MAX 0.162416 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.938 MB LDB: ============== END OF LOAD BALANCING =============== 24709.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24709.3 PRESSURE: 9405000 220.26 -4.77822 -114.537 -4.77952 145.533 122.293 -114.537 122.293 191.638 GPRESSURE: 9405000 223.434 -11.8208 -132.568 -11.7057 182.412 66.9124 -49.9387 66.1032 247.867 PRESSAVG: 9405000 -24.6378 -6.31112 18.4161 -6.31109 17.09 19.3899 18.4161 19.39 -1.17227 GPRESSAVG: 9405000 -24.7252 -6.48926 18.0863 -6.63719 16.8125 19.5412 18.3745 19.4637 -1.0901 TIMING: 9405000 CPU: 24707.7, 0.00259506/step Wall: 24707.7, 0.00259506/step, 0.428906 hours remaining, 207.507812 MB of memory in use. ENERGY: 9405000 612.7036 1847.8128 1674.0671 102.3312 -212723.6927 18708.6381 0.0000 0.0000 34431.3256 -155346.8143 298.6063 -189778.1398 -155261.4731 299.1332 185.8106 217.9041 561927.3517 -2.9067 -3.0009 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9405000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9405000 WRITING COORDINATES TO RESTART FILE AT STEP 9405000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9405000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9406000 -48.48 -66.8861 81.2098 -66.8855 -70.8624 29.8213 81.2094 29.8217 37.4272 GPRESSURE: 9406000 -45.3989 -72.1469 65.1545 -65.6257 38.3157 2.14731 62.0721 55.0403 20.7054 PRESSAVG: 9406000 1.33753 -24.4314 -5.6732 -24.4313 26.2509 14.8346 -5.67321 14.8346 -12.5873 GPRESSAVG: 9406000 1.44928 -24.509 -5.59287 -23.6951 26.2135 14.6733 -5.48321 14.9653 -12.8206 TIMING: 9406000 CPU: 24710.3, 0.00260063/step Wall: 24710.3, 0.00260063/step, 0.429104 hours remaining, 207.835938 MB of memory in use. ENERGY: 9406000 633.4277 1821.9674 1734.2014 98.2674 -212634.8076 18430.8759 0.0000 0.0000 34572.8044 -155343.2635 299.8333 -189916.0679 -155251.4775 298.9371 -27.3051 4.5407 563294.9309 5.0004 4.9474 PRESSURE: 9407000 -141.283 -27.2138 -224.145 -27.2137 -82.0293 -7.5842 -224.145 -7.58317 -47.2106 GPRESSURE: 9407000 -77.7858 -122.853 -215.84 85.6007 -77.1061 -71.3987 -190.801 68.9121 -12.2645 PRESSAVG: 9407000 -33.3863 20.433 -14.9485 20.433 6.871 27.0174 -14.9485 27.0173 39.5332 GPRESSAVG: 9407000 -33.1778 20.4568 -14.7337 20.0833 6.79452 27.0233 -14.9181 26.9686 39.3108 TIMING: 9407000 CPU: 24712.8, 0.00257131/step Wall: 24712.8, 0.00257131/step, 0.423552 hours remaining, 207.835938 MB of memory in use. ENERGY: 9407000 643.6987 1750.7649 1699.5848 94.0583 -211894.4809 18107.3499 0.0000 0.0000 34646.3443 -154952.6801 300.4711 -189599.0243 -154851.0811 300.1758 -90.1744 -55.7188 560919.7496 4.3393 4.3092 PRESSURE: 9408000 67.991 2.07865 -201.956 2.08027 323.306 -57.871 -201.957 -57.8704 -72.0136 GPRESSURE: 9408000 118.788 18.0674 -253.789 -46.6095 367.621 13.3452 -225.105 -66.8285 -64.0016 PRESSAVG: 9408000 -5.68794 -21.3213 -16.3204 -21.3213 7.81867 -8.3291 -16.3204 -8.3291 -17.242 GPRESSAVG: 9408000 -6.01859 -21.7135 -16.3954 -21.357 8.01155 -7.92515 -16.8433 -8.77703 -17.175 TIMING: 9408000 CPU: 24715.4, 0.0025677/step Wall: 24715.4, 0.0025677/step, 0.422245 hours remaining, 207.835938 MB of memory in use. ENERGY: 9408000 599.9224 1829.2296 1707.0672 103.8842 -212640.2602 18559.0431 0.0000 0.0000 34565.6156 -155275.4981 299.7709 -189841.1136 -155187.3171 299.9106 106.4277 140.8024 561768.2836 -5.0371 -5.0607 LDB: ============= START OF LOAD BALANCING ============== 24719.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 24719.3 LDB: =============== DONE WITH MIGRATION ================ 24719.3 LDB: ============= START OF LOAD BALANCING ============== 24719.6 LDB: Largest compute 5839 load 0.020853 is 17.4% of average load 0.119765 LDB: Average compute 0.001332 is 1.1% of average load 0.119765 LDB: TIME 24719.6 LOAD: AVG 0.119765 MAX 0.163619 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.047 MB LDB: TIME 24719.6 LOAD: AVG 0.119765 MAX 0.163619 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.25 MB LDB: TIME 24719.6 LOAD: AVG 0.119765 MAX 0.163619 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.25 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24719.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24719.6 PRESSURE: 9409000 -115.19 -7.92138 -79.8346 -7.92159 45.8187 23.9994 -79.8365 23.9998 332.699 GPRESSURE: 9409000 -10.031 18.8005 -63.8324 20.1369 86.0145 71.0319 -137.483 -1.33906 285.386 PRESSAVG: 9409000 -4.20627 -24.2451 -28.7893 -24.2451 -11.6896 -14.2039 -28.7893 -14.2039 15.1676 GPRESSAVG: 9409000 -4.19259 -24.1051 -28.8734 -23.9091 -11.7992 -14.5776 -28.3762 -13.894 15.2942 TIMING: 9409000 CPU: 24718, 0.00258739/step Wall: 24718, 0.00258739/step, 0.424763 hours remaining, 208.058594 MB of memory in use. ENERGY: 9409000 572.2473 1782.8471 1693.5709 115.0813 -212646.1149 18578.5290 0.0000 0.0000 34598.5540 -155305.2854 300.0566 -189903.8393 -155204.9803 299.6188 87.7759 120.4564 562074.6228 -0.2428 -0.2326 PRESSURE: 9410000 91.5 0.460322 98.7533 0.460793 -46.2087 -27.1813 98.7534 -27.1813 -39.8241 GPRESSURE: 9410000 78.9645 -14.1933 20.4303 16.1747 -4.68646 -37.9139 90.88 -81.7338 25.0215 PRESSAVG: 9410000 -13.4496 17.2421 25.2419 17.2421 19.293 16.8478 25.2419 16.8478 -4.86867 GPRESSAVG: 9410000 -13.3961 16.5975 25.3117 17.232 19.2444 16.7855 25.4401 17.0314 -4.99414 TIMING: 9410000 CPU: 24720.6, 0.00257692/step Wall: 24720.6, 0.00257692/step, 0.422328 hours remaining, 208.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9410000 624.4504 1764.1652 1704.7811 110.1829 -212099.9060 18305.2880 0.0000 0.0000 34665.5724 -154925.4660 300.6378 -189591.0384 -154827.9551 300.1137 1.8224 33.0998 562181.2807 0.3249 0.2847 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9410000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9410000 WRITING COORDINATES TO RESTART FILE AT STEP 9410000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9410000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9411000 -43.2197 -34.8512 16.3035 -34.8518 129.183 -116.701 16.3025 -116.702 428.675 GPRESSURE: 9411000 33.8533 -4.63866 -23.333 -126.341 229.928 -123.507 24.5453 -88.4998 358.435 PRESSAVG: 9411000 40.4523 2.27347 -10.5176 2.27344 -37.0841 -34.7403 -10.5176 -34.7402 2.79674 GPRESSAVG: 9411000 40.2708 2.81885 -10.6326 2.41008 -37.0591 -34.7096 -10.6141 -34.8734 2.99413 TIMING: 9411000 CPU: 24723.2, 0.00265105/step Wall: 24723.2, 0.00265105/step, 0.433741 hours remaining, 208.875000 MB of memory in use. ENERGY: 9411000 603.2313 1801.9572 1727.6124 103.2147 -212542.0644 18536.0889 0.0000 0.0000 34509.8941 -155260.0659 299.2877 -189769.9600 -155167.1554 300.3180 171.5461 207.4056 561940.0483 2.0550 2.0686 PRESSURE: 9412000 -87.6084 135.414 174.006 135.413 -60.4226 -182.971 174.005 -182.971 -235.41 GPRESSURE: 9412000 -75.9502 194.841 251.642 96.6574 -20.2661 -176.665 160.327 -120.48 -199.676 PRESSAVG: 9412000 19.7717 -20.1491 17.4232 -20.1491 -45.3273 1.90248 17.4231 1.90251 11.5669 GPRESSAVG: 9412000 19.9873 -19.8254 17.1159 -20.3296 -45.6658 1.60433 17.616 1.95645 11.4334 TIMING: 9412000 CPU: 24725.8, 0.00257841/step Wall: 24725.8, 0.00257841/step, 0.42114 hours remaining, 208.875000 MB of memory in use. ENERGY: 9412000 611.6604 1785.4176 1674.9743 88.2800 -212282.7326 18182.6829 0.0000 0.0000 34388.3486 -155551.3689 298.2336 -189939.7175 -155457.5993 299.1728 -127.8136 -98.6309 562931.2376 -4.6629 -4.7484 LDB: ============= START OF LOAD BALANCING ============== 24729.7 LDB: ============== END OF LOAD BALANCING =============== 24729.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24729.7 LDB: ============= START OF LOAD BALANCING ============== 24730 LDB: Largest compute 5839 load 0.021261 is 17.8% of average load 0.119705 LDB: Average compute 0.001333 is 1.1% of average load 0.119705 LDB: TIME 24730 LOAD: AVG 0.119705 MAX 0.161107 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.969 MB LDB: TIME 24730 LOAD: AVG 0.119705 MAX 0.161107 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.176 MB LDB: TIME 24730 LOAD: AVG 0.119705 MAX 0.161107 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.176 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24730 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24730 PRESSURE: 9413000 -29.4644 81.0104 46.5061 81.0112 36.4583 26.1365 46.5053 26.1364 -7.72799 GPRESSURE: 9413000 13.5837 31.0544 51.4125 66.1825 65.3512 46.6823 36.6784 -43.682 36.1564 PRESSAVG: 9413000 -14.3699 4.42202 -12.999 4.42204 -35.3831 14.1842 -12.999 14.1842 24.632 GPRESSAVG: 9413000 -14.3028 3.40997 -12.4039 4.88339 -35.3202 14.3435 -13.1536 13.9643 24.6433 TIMING: 9413000 CPU: 24728.4, 0.00259848/step Wall: 24728.4, 0.00259848/step, 0.423697 hours remaining, 207.046875 MB of memory in use. ENERGY: 9413000 601.1364 1774.7717 1734.4210 105.6532 -212504.8297 18201.7741 0.0000 0.0000 34623.9727 -155463.1007 300.2770 -190087.0734 -155370.6968 298.5805 -0.2447 38.3638 560637.7636 -8.3737 -8.3265 PRESSURE: 9414000 -189.101 -101.131 -84.8084 -101.13 -157.824 -70.07 -84.8084 -70.0696 -10.5353 GPRESSURE: 9414000 -178.733 -102.128 -94.4924 -123.193 -123.536 -4.0784 -37.1034 -68.4 20.265 PRESSAVG: 9414000 0.597223 12.8598 3.8879 12.8598 -28.7301 -8.64523 3.88794 -8.64522 19.4445 GPRESSAVG: 9414000 0.581383 13.4831 3.72687 12.9816 -28.6783 -8.2513 4.00038 -8.79273 19.4786 TIMING: 9414000 CPU: 24731, 0.00257404/step Wall: 24731, 0.00257404/step, 0.418996 hours remaining, 207.046875 MB of memory in use. ENERGY: 9414000 589.1285 1742.0265 1733.3840 106.5906 -212299.2638 18239.3377 0.0000 0.0000 34616.5139 -155272.2826 300.2124 -189888.7965 -155172.6834 299.2701 -119.1536 -94.0011 562469.1564 -2.8961 -2.8728 PRESSURE: 9415000 -266.024 75.416 -84.2255 75.4164 -135.658 191.769 -84.2255 191.767 -179.256 GPRESSURE: 9415000 -218.521 30.2479 23.3997 187.725 -134.446 168.874 -253.285 206.578 -127.62 PRESSAVG: 9415000 37.0164 3.59976 -25.5861 3.59978 -26.248 1.82927 -25.5861 1.8293 -6.61899 GPRESSAVG: 9415000 36.9262 3.56551 -25.8411 3.59973 -26.107 1.93144 -25.482 2.24344 -6.45947 TIMING: 9415000 CPU: 24733.5, 0.00256752/step Wall: 24733.5, 0.00256752/step, 0.417222 hours remaining, 207.046875 MB of memory in use. ENERGY: 9415000 626.0035 1815.3131 1726.0445 105.3117 -212240.5924 18090.1552 0.0000 0.0000 34279.4676 -155598.2968 297.2893 -189877.7644 -155501.3690 299.1015 -193.6463 -160.1957 561919.9679 1.3831 1.4532 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9415000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9415000 WRITING COORDINATES TO RESTART FILE AT STEP 9415000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9415000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9416000 -156.009 30.8106 51.4729 30.8107 -43.9131 -26.0708 51.4724 -26.0715 268.393 GPRESSURE: 9416000 -121.836 1.4767 70.772 169.413 -16.8347 18.7929 69.6725 84.787 306.958 PRESSAVG: 9416000 8.55942 2.88424 13.239 2.88422 -15.3171 12.2267 13.239 12.2267 25.739 GPRESSAVG: 9416000 8.39238 3.0974 13.5578 2.49097 -15.0063 12.3406 13.1896 11.7793 25.5881 TIMING: 9416000 CPU: 24736.1, 0.00258068/step Wall: 24736.1, 0.00258068/step, 0.418644 hours remaining, 207.171875 MB of memory in use. ENERGY: 9416000 599.8097 1734.4667 1720.0058 106.5734 -212517.5906 18327.4014 0.0000 0.0000 34593.0566 -155436.2770 300.0089 -190029.3336 -155350.6908 299.2187 22.8238 56.0957 560548.7755 6.3271 6.3247 LDB: ============= START OF LOAD BALANCING ============== 24740 LDB: ============== END OF LOAD BALANCING =============== 24740 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24740 LDB: ============= START OF LOAD BALANCING ============== 24740.3 LDB: Largest compute 5839 load 0.020571 is 17.2% of average load 0.119777 LDB: Average compute 0.001335 is 1.1% of average load 0.119777 LDB: TIME 24740.3 LOAD: AVG 0.119777 MAX 0.161013 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.586 MB LDB: TIME 24740.3 LOAD: AVG 0.119777 MAX 0.161013 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.621 MB LDB: TIME 24740.3 LOAD: AVG 0.119777 MAX 0.161013 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.621 MB LDB: ============== END OF LOAD BALANCING =============== 24740.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24740.3 PRESSURE: 9417000 -2.54131 127.421 65.6924 127.42 -147.393 132.338 65.6919 132.338 -243.483 GPRESSURE: 9417000 16.5332 217.476 98.2851 30.8423 -149.707 133.944 105.425 85.2309 -158.687 PRESSAVG: 9417000 -0.109143 24.894 4.35469 24.894 -3.35982 9.73468 4.35468 9.73466 9.3017 GPRESSAVG: 9417000 -0.242322 24.7552 4.39986 24.9312 -3.47174 9.32446 4.45164 9.79486 9.38655 TIMING: 9417000 CPU: 24738.7, 0.00258408/step Wall: 24738.7, 0.00258408/step, 0.418478 hours remaining, 209.324219 MB of memory in use. ENERGY: 9417000 591.9533 1748.1824 1717.0812 103.3968 -211778.9068 18042.6450 0.0000 0.0000 34491.3261 -155084.3220 299.1267 -189575.6481 -154993.0558 299.8453 -131.1388 -97.2869 563365.3457 1.9442 1.8908 PRESSURE: 9418000 -262.173 114.751 -22.7842 114.75 -131.398 -109.913 -22.7835 -109.912 -156.375 GPRESSURE: 9418000 -221.677 97.8489 -10.6561 195.049 -109.256 -58.055 -48.5235 -144.668 -115.585 PRESSAVG: 9418000 -11.1237 17.1116 -3.53096 17.1116 -3.37617 -8.52422 -3.53095 -8.52419 7.91129 GPRESSAVG: 9418000 -11.294 17.0325 -3.33737 16.9537 -3.54678 -8.59846 -3.90252 -8.71005 8.41976 TIMING: 9418000 CPU: 24741.3, 0.00256991/step Wall: 24741.3, 0.00256991/step, 0.415469 hours remaining, 209.324219 MB of memory in use. ENERGY: 9418000 624.3323 1822.8941 1723.1336 98.4134 -212076.3913 18100.8456 0.0000 0.0000 34598.7227 -155108.0497 300.0581 -189706.7724 -155008.2933 300.0275 -183.3152 -148.8395 562351.1399 -2.1962 -2.1404 PRESSURE: 9419000 -328.796 54.1458 -53.0566 54.1457 -86.4488 43.3268 -53.0563 43.3262 -244.955 GPRESSURE: 9419000 -279.723 52.0527 -16.4389 57.3738 -55.6742 58.7176 -89.2855 -20.0645 -220.394 PRESSAVG: 9419000 -3.57966 11.4988 2.70294 11.4988 -1.48298 -24.0948 2.70295 -24.0948 14.905 GPRESSAVG: 9419000 -3.27998 11.3282 2.26296 12.2278 -1.12662 -24.0881 3.09862 -23.9708 14.6115 TIMING: 9419000 CPU: 24743.8, 0.00257405/step Wall: 24743.8, 0.00257405/step, 0.415423 hours remaining, 209.324219 MB of memory in use. ENERGY: 9419000 607.6910 1755.8168 1766.3847 102.0048 -212106.7964 17949.2292 0.0000 0.0000 34482.6602 -155443.0097 299.0515 -189925.6699 -155351.3678 299.1920 -220.0667 -185.2638 562993.9174 3.2808 3.4016 PRESSURE: 9420000 -510.88 -54.5246 -121.012 -54.5253 -158.616 -126.87 -121.012 -126.871 -75.8841 GPRESSURE: 9420000 -528.032 -142.272 -147.126 -27.8841 -120.027 -193.389 -93.6749 -126.38 -8.67167 PRESSAVG: 9420000 -22.4269 -29.908 -21.6067 -29.908 -4.03101 -30.633 -21.6067 -30.633 6.61405 GPRESSAVG: 9420000 -22.5576 -29.3931 -22.0807 -30.1763 -4.32731 -30.7454 -21.7094 -30.8001 6.56791 TIMING: 9420000 CPU: 24746.4, 0.00257222/step Wall: 24746.4, 0.00257222/step, 0.414413 hours remaining, 209.324219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9420000 590.9170 1817.9969 1733.4480 93.8495 -212060.2664 18032.7619 0.0000 0.0000 34525.0212 -155266.2719 299.4189 -189791.2931 -155163.5127 298.8516 -248.4600 -218.9101 564356.4563 -6.6146 -6.7723 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9420000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9420000 WRITING COORDINATES TO RESTART FILE AT STEP 9420000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9420000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 24750.4 LDB: ============== END OF LOAD BALANCING =============== 24750.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24750.4 LDB: ============= START OF LOAD BALANCING ============== 24750.6 LDB: Largest compute 5839 load 0.021090 is 17.6% of average load 0.119735 LDB: Average compute 0.001334 is 1.1% of average load 0.119735 LDB: TIME 24750.6 LOAD: AVG 0.119735 MAX 0.159963 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.816 MB LDB: TIME 24750.6 LOAD: AVG 0.119735 MAX 0.159963 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.02 MB LDB: TIME 24750.6 LOAD: AVG 0.119735 MAX 0.159963 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.02 MB LDB: ============== END OF LOAD BALANCING =============== 24750.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24750.6 PRESSURE: 9421000 70.464 219.561 -135.514 219.56 -32.8465 -81.3369 -135.513 -81.3382 458.736 GPRESSURE: 9421000 94.4806 133.832 -139.849 247.597 14.8129 -85.2444 -83.4559 -88.5153 491.946 PRESSAVG: 9421000 39.3102 7.22089 -30.9443 7.22086 -27.953 2.02003 -30.9443 2.01999 -4.86277 GPRESSAVG: 9421000 39.4977 7.49296 -30.6641 6.83135 -28.003 1.81301 -30.8357 2.06322 -4.94087 TIMING: 9421000 CPU: 24749, 0.0026084/step Wall: 24749, 0.0026084/step, 0.419517 hours remaining, 209.355469 MB of memory in use. ENERGY: 9421000 610.8691 1763.2730 1735.2073 102.0668 -212323.2249 18392.5560 0.0000 0.0000 34295.0367 -155424.2160 297.4243 -189719.2527 -155325.3707 299.1256 165.4513 200.4131 561793.8661 2.1648 2.1846 PRESSURE: 9422000 -89.6514 -53.4028 105.774 -53.4021 121.142 -142.426 105.774 -142.428 -53.6608 GPRESSURE: 9422000 -51.9697 15.8436 145.156 -97.167 144.195 -50.435 71.4661 -226.885 -11.2564 PRESSAVG: 9422000 -2.80168 -3.21605 22.6907 -3.21607 -6.82707 -3.56985 22.6907 -3.56985 7.53923 GPRESSAVG: 9422000 -2.63801 -3.54879 22.539 -2.82838 -6.49376 -2.86969 22.5224 -3.67751 7.12039 TIMING: 9422000 CPU: 24751.6, 0.00257542/step Wall: 24751.6, 0.00257542/step, 0.413498 hours remaining, 209.648438 MB of memory in use. ENERGY: 9422000 575.6673 1765.8400 1719.3875 98.9551 -212507.4139 18273.5386 0.0000 0.0000 34496.5976 -155577.4277 299.1724 -190074.0253 -155482.4552 298.8986 -7.3902 26.9895 560304.4961 -0.6965 -0.6705 PRESSURE: 9423000 -84.483 101.587 -309.365 101.587 -84.5972 33.5221 -309.366 33.5218 60.2854 GPRESSURE: 9423000 -47.0174 165.332 -255.146 57.541 -33.2794 22.194 -265.421 -33.6429 68.1579 PRESSAVG: 9423000 14.3185 6.71737 9.69557 6.71739 -7.66546 -18.772 9.69557 -18.772 -17.3977 GPRESSAVG: 9423000 14.177 6.7705 10.2013 6.71603 -8.03352 -18.8875 9.43193 -18.8668 -17.0323 TIMING: 9423000 CPU: 24754.2, 0.00257525/step Wall: 24754.2, 0.00257525/step, 0.412756 hours remaining, 209.648438 MB of memory in use. ENERGY: 9423000 581.8386 1811.9386 1730.0865 94.2303 -212498.2084 18271.4293 0.0000 0.0000 34660.0904 -155348.5947 300.5903 -190008.6852 -155247.2605 299.3913 -36.2649 -4.0463 560702.6350 -3.5815 -3.6296 PRESSURE: 9424000 -28.7567 72.5254 83.6849 72.5265 -164.047 11.914 83.6848 11.9151 262.31 GPRESSURE: 9424000 28.4211 126.122 186.318 44.1023 -159.115 49.2878 80.9421 6.19327 309.056 PRESSAVG: 9424000 -8.64478 4.50953 6.98117 4.50956 -0.280907 16.9311 6.98122 16.9311 12.5 GPRESSAVG: 9424000 -8.55358 4.60647 6.36678 4.64795 -0.116495 17.2283 7.21782 17.0957 12.5328 TIMING: 9424000 CPU: 24756.8, 0.00257854/step Wall: 24756.8, 0.00257854/step, 0.412566 hours remaining, 209.648438 MB of memory in use. ENERGY: 9424000 601.2271 1745.3053 1686.5095 93.0608 -212009.8211 18120.9025 0.0000 0.0000 34481.1257 -155281.6902 299.0382 -189762.8159 -155190.6017 299.3766 23.1689 59.4538 560523.8455 1.1914 1.2876 LDB: ============= START OF LOAD BALANCING ============== 24760.7 LDB: ============== END OF LOAD BALANCING =============== 24760.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24760.7 LDB: ============= START OF LOAD BALANCING ============== 24760.9 LDB: Largest compute 5839 load 0.021207 is 17.7% of average load 0.119716 LDB: Average compute 0.001335 is 1.1% of average load 0.119716 LDB: TIME 24760.9 LOAD: AVG 0.119716 MAX 0.16188 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.746 MB LDB: TIME 24760.9 LOAD: AVG 0.119716 MAX 0.16188 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.746 MB LDB: TIME 24760.9 LOAD: AVG 0.119716 MAX 0.16188 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.746 MB LDB: ============== END OF LOAD BALANCING =============== 24760.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24761 PRESSURE: 9425000 241.005 230.144 24.8841 230.145 -139.432 -175.215 24.8836 -175.215 -57.3001 GPRESSURE: 9425000 247.992 214.863 -0.251871 278.083 -122.316 -142.283 -4.47136 -226.837 16.9395 PRESSAVG: 9425000 -40.4531 9.97337 -0.0178586 9.97338 5.79799 -1.03374 -0.0178551 -1.03377 36.5121 GPRESSAVG: 9425000 -40.3654 9.84685 -0.000575619 9.65402 6.0847 -1.13152 0.237212 -0.881132 36.4537 TIMING: 9425000 CPU: 24759.3, 0.00259105/step Wall: 24759.3, 0.00259105/step, 0.413848 hours remaining, 207.828125 MB of memory in use. ENERGY: 9425000 600.6146 1801.6296 1706.0452 100.0652 -212516.7842 18411.0481 0.0000 0.0000 34582.3404 -155315.0411 299.9160 -189897.3815 -155221.3511 299.2466 14.7576 47.5385 562004.6466 0.6190 0.7243 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9425000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9425000 WRITING COORDINATES TO RESTART FILE AT STEP 9425000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9425000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9426000 130.053 -86.8183 63.8701 -86.8193 314.305 64.4474 63.8686 64.4472 0.583248 GPRESSURE: 9426000 91.1247 -136.764 168.918 -102.731 400.505 23.1116 117.905 137.867 48.7262 PRESSAVG: 9426000 8.01898 -18.8763 13.171 -18.8764 10.5074 21.6989 13.171 21.6989 -14.8302 GPRESSAVG: 9426000 7.73343 -19.0371 13.2826 -18.557 10.7235 21.3014 12.7741 21.8446 -14.5781 TIMING: 9426000 CPU: 24763.6, 0.00420665/step Wall: 24763.6, 0.00420665/step, 0.670726 hours remaining, 208.070312 MB of memory in use. ENERGY: 9426000 580.0963 1787.2543 1717.5810 93.2220 -212532.1786 18434.8648 0.0000 0.0000 34432.4222 -155486.7381 298.6158 -189919.1602 -155394.0235 298.9927 148.3137 180.1186 560576.0709 1.2321 1.2929 PRESSURE: 9427000 -363.55 221.953 32.5215 221.953 68.9185 -64.2243 32.5204 -64.2251 142.625 GPRESSURE: 9427000 -302.406 204.618 39.0584 276.789 91.62 39.276 42.7994 -107.198 154.936 PRESSAVG: 9427000 5.38736 6.01839 33.5807 6.01836 -9.06322 -15.4431 33.5806 -15.4431 -4.29249 GPRESSAVG: 9427000 5.36682 6.22584 33.4919 5.8437 -9.06352 -15.5355 34.0929 -15.3359 -4.27786 TIMING: 9427000 CPU: 24766.1, 0.00258314/step Wall: 24766.1, 0.00258314/step, 0.41115 hours remaining, 208.070312 MB of memory in use. ENERGY: 9427000 609.4027 1751.5063 1727.6508 86.7251 -212233.7207 18089.6646 0.0000 0.0000 34507.3463 -155461.4248 299.2656 -189968.7711 -155373.1330 298.4966 -50.6689 -18.6167 559565.7062 -2.6561 -2.6582 PRESSURE: 9428000 -175.748 -80.2564 19.9977 -80.2566 12.6935 -154.795 19.9987 -154.796 -151.919 GPRESSURE: 9428000 -145.77 -63.5814 -3.65709 -16.6819 16.5031 -132.204 11.5646 -58.3307 -83.4512 PRESSAVG: 9428000 -3.0963 10.9794 4.09564 10.9794 -4.65452 4.08408 4.09564 4.0841 2.68161 GPRESSAVG: 9428000 -2.97482 10.8274 4.31518 11.0638 -4.70274 4.35879 3.57258 3.88377 2.54196 TIMING: 9428000 CPU: 24768.7, 0.00257354/step Wall: 24768.7, 0.00257354/step, 0.408908 hours remaining, 208.070312 MB of memory in use. ENERGY: 9428000 609.1966 1809.9260 1685.0570 103.0335 -212317.5568 18100.2498 0.0000 0.0000 34636.8314 -155373.2625 300.3886 -190010.0940 -155281.3610 299.1220 -104.9911 -70.9059 561178.4612 -1.6897 -1.7119 LDB: ============= START OF LOAD BALANCING ============== 24772.6 LDB: ============== END OF LOAD BALANCING =============== 24772.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24772.6 LDB: ============= START OF LOAD BALANCING ============== 24772.9 LDB: Largest compute 5839 load 0.019625 is 16.4% of average load 0.119783 LDB: Average compute 0.001332 is 1.1% of average load 0.119783 LDB: TIME 24772.9 LOAD: AVG 0.119783 MAX 0.160734 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.816 MB LDB: TIME 24772.9 LOAD: AVG 0.119783 MAX 0.160734 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.004 MB LDB: TIME 24772.9 LOAD: AVG 0.119783 MAX 0.160734 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.004 MB LDB: ============== END OF LOAD BALANCING =============== 24772.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24772.9 PRESSURE: 9429000 71.5623 -33.9071 -164.026 -33.9078 39.0647 -39.0567 -164.026 -39.0577 35.4596 GPRESSURE: 9429000 124.554 -89.0288 -206.273 -6.06375 65.2182 -21.7347 -171.174 -7.67576 56.6163 PRESSAVG: 9429000 -26.5033 -6.13811 -2.39074 -6.13812 54.609 -7.30739 -2.39075 -7.30734 -21.1149 GPRESSAVG: 9429000 -26.4126 -5.59209 -3.03874 -6.36324 54.5524 -7.7735 -1.93229 -7.21741 -21.0311 TIMING: 9429000 CPU: 24771.3, 0.0025958/step Wall: 24771.3, 0.0025958/step, 0.411723 hours remaining, 208.125000 MB of memory in use. ENERGY: 9429000 594.4028 1842.6918 1702.6925 101.7113 -212730.2937 18370.4982 0.0000 0.0000 34613.7134 -155504.5837 300.1881 -190118.2971 -155420.7529 299.3803 48.6955 82.1296 560715.9782 2.3303 2.3696 PRESSURE: 9430000 146.959 -126.158 -44.531 -126.158 -39.0629 -20.1711 -44.5302 -20.171 53.8047 GPRESSURE: 9430000 175.876 -144.095 -63.4279 -131.035 -0.306308 -166.345 -65.5858 61.7163 56.0287 PRESSAVG: 9430000 16.135 -2.55863 -5.13215 -2.55862 -7.99847 29.5962 -5.13219 29.5961 -23.179 GPRESSAVG: 9430000 15.8933 -2.93989 -5.05333 -2.50258 -7.90508 29.4698 -5.38804 29.9796 -23.1158 TIMING: 9430000 CPU: 24773.9, 0.00258256/step Wall: 24773.9, 0.00258256/step, 0.408905 hours remaining, 208.531250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9430000 622.2172 1813.6259 1706.3244 108.2956 -212681.6228 18444.8382 0.0000 0.0000 34626.1838 -155360.1376 300.2962 -189986.3215 -155272.1085 298.9227 53.9002 77.1994 561612.1982 -5.0142 -5.0425 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9430000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9430000 WRITING COORDINATES TO RESTART FILE AT STEP 9430000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9430000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9431000 15.0168 67.478 -26.8732 67.4786 -227.663 132.253 -26.8749 132.253 41.215 GPRESSURE: 9431000 33.7751 66.9538 27.8309 13.3529 -188.522 98.5313 10.0219 165.704 98.0129 PRESSAVG: 9431000 35.7847 -52.7017 5.48964 -52.7017 -12.1482 18.7139 5.48965 18.7138 -16.4858 GPRESSAVG: 9431000 35.8419 -52.8502 5.32294 -52.4663 -11.9402 18.6906 5.46652 18.4376 -16.618 TIMING: 9431000 CPU: 24776.5, 0.00260265/step Wall: 24776.5, 0.00260265/step, 0.411363 hours remaining, 208.531250 MB of memory in use. ENERGY: 9431000 618.6328 1814.4955 1674.1333 98.0814 -212433.5835 18175.5167 0.0000 0.0000 34508.8566 -155543.8672 299.2787 -190052.7238 -155452.2294 299.4347 -57.1438 -18.9112 561036.0447 2.3836 2.4279 PRESSURE: 9432000 -60.9545 -231.198 45.7766 -231.197 -137.479 165.452 45.7774 165.449 -75.5815 GPRESSURE: 9432000 -43.0338 -204.558 2.14828 -188.233 -60.7642 91.3023 87.1765 256.909 -64.1399 PRESSAVG: 9432000 -22.8459 -14.9184 28.413 -14.9184 8.01689 13.9004 28.4129 13.9005 13.221 GPRESSAVG: 9432000 -22.7949 -14.814 28.6397 -15.113 8.02425 14.0343 28.2626 13.7194 13.3662 TIMING: 9432000 CPU: 24779.1, 0.00257479/step Wall: 24779.1, 0.00257479/step, 0.406245 hours remaining, 208.531250 MB of memory in use. ENERGY: 9432000 589.2867 1788.3205 1691.6312 97.6212 -212416.0719 18178.5048 0.0000 0.0000 34414.4125 -155656.2950 298.4596 -190070.7075 -155568.8290 298.8597 -91.3383 -55.9793 561035.4845 -0.5360 -0.4681 LDB: ============= START OF LOAD BALANCING ============== 24783 LDB: ============== END OF LOAD BALANCING =============== 24783 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24783 LDB: ============= START OF LOAD BALANCING ============== 24783.3 LDB: Largest compute 5840 load 0.019475 is 16.3% of average load 0.119698 LDB: Average compute 0.001329 is 1.1% of average load 0.119698 LDB: TIME 24783.3 LOAD: AVG 0.119698 MAX 0.161494 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.844 MB LDB: TIME 24783.3 LOAD: AVG 0.119698 MAX 0.161494 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.918 MB LDB: TIME 24783.3 LOAD: AVG 0.119698 MAX 0.161494 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.918 MB LDB: ============== END OF LOAD BALANCING =============== 24783.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24783.3 PRESSURE: 9433000 -23.094 -114.581 -59.6835 -114.58 -81.5417 -51.4201 -59.6848 -51.4215 43.7155 GPRESSURE: 9433000 41.7048 -197.1 -64.5312 -90.5411 -31.572 0.75541 -107.349 -52.5063 25.9086 PRESSAVG: 9433000 -22.8858 3.25246 -5.97643 3.25248 9.09864 35.2654 -5.97644 35.2655 32.0759 GPRESSAVG: 9433000 -23.2013 3.0387 -6.1443 3.37534 9.04538 35.5832 -5.84089 35.0092 32.4446 TIMING: 9433000 CPU: 24781.7, 0.00260445/step Wall: 24781.7, 0.00260445/step, 0.410201 hours remaining, 208.648438 MB of memory in use. ENERGY: 9433000 582.7040 1772.0326 1702.7874 101.9749 -212452.8097 18167.5260 0.0000 0.0000 34695.6762 -155430.1085 300.8989 -190125.7848 -155339.6497 299.1975 -20.3067 12.0138 559967.7324 6.0962 6.0962 PRESSURE: 9434000 -228.402 71.4184 151.554 71.4197 -290.507 -114.937 151.555 -114.938 -18.1847 GPRESSURE: 9434000 -211.074 91.2499 181.721 10.5728 -224.409 -93.1638 120.459 -121.978 -6.6097 PRESSAVG: 9434000 0.849889 -1.99777 0.159044 -1.99773 -6.23095 -10.2375 0.159066 -10.2375 5.18949 GPRESSAVG: 9434000 1.29013 -1.74174 0.437767 -2.09805 -6.28524 -10.808 0.180024 -9.88004 4.97902 TIMING: 9434000 CPU: 24784.3, 0.00258451/step Wall: 24784.3, 0.00258451/step, 0.406342 hours remaining, 208.667969 MB of memory in use. ENERGY: 9434000 601.6698 1839.7646 1704.8601 111.5634 -212610.5325 17992.1134 0.0000 0.0000 34402.5877 -155957.9735 298.3571 -190360.5612 -155860.7895 298.6359 -179.0311 -147.3641 561530.6598 -0.0639 -0.0054 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9435000 WRITING COORDINATES TO RESTART FILE AT STEP 9435000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9435000 -103.161 -36.2313 -71.6452 -36.2318 -135.106 -90.862 -71.6451 -90.8623 -32.9149 GPRESSURE: 9435000 -42.7863 -83.9827 -6.75014 -28.2624 -121.051 -76.3255 -147.301 -102.868 -3.59622 PRESSAVG: 9435000 -22.7911 -2.91249 -6.33593 -2.91251 -11.6072 -9.35561 -6.336 -9.35559 42.3284 GPRESSAVG: 9435000 -22.9684 -2.86751 -5.85836 -2.39789 -11.6208 -8.91481 -6.30493 -9.75797 42.4961 TIMING: 9435000 CPU: 24786.8, 0.00259662/step Wall: 24786.8, 0.00259662/step, 0.407525 hours remaining, 208.667969 MB of memory in use. ENERGY: 9435000 577.2277 1744.7529 1688.3549 101.1778 -212419.9830 18106.5910 0.0000 0.0000 34579.6846 -155622.1942 299.8930 -190201.8788 -155525.5341 297.4971 -90.3943 -55.8112 561490.1666 2.6434 2.6356 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9435000 WRITING VELOCITIES TO RESTART FILE AT STEP 9435000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9436000 -79.8421 147.445 -38.6186 147.446 -51.2115 -30.7934 -38.6194 -30.7931 -213.088 GPRESSURE: 9436000 -48.2021 119.977 -0.864061 126.459 -32.7553 -58.1282 -129.788 -97.0806 -187.484 PRESSAVG: 9436000 0.404133 33.4227 6.41504 33.4228 -29.4877 -22.1977 6.41506 -22.1977 16.6155 GPRESSAVG: 9436000 0.397191 32.8875 6.11879 33.2649 -29.5758 -22.2251 6.06182 -22.1274 16.5958 TIMING: 9436000 CPU: 24789.4, 0.00258535/step Wall: 24789.4, 0.00258535/step, 0.405038 hours remaining, 208.667969 MB of memory in use. ENERGY: 9436000 594.7466 1794.1067 1749.5339 108.0237 -212307.2874 18083.2052 0.0000 0.0000 34149.5131 -155828.1582 296.1623 -189977.6713 -155734.0849 298.5999 -114.7138 -89.4803 562862.5894 -4.1560 -4.1943 LDB: ============= START OF LOAD BALANCING ============== 24793.4 LDB: ============== END OF LOAD BALANCING =============== 24793.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24793.4 LDB: ============= START OF LOAD BALANCING ============== 24793.6 LDB: Largest compute 5839 load 0.020197 is 16.9% of average load 0.119706 LDB: Average compute 0.001329 is 1.1% of average load 0.119706 LDB: TIME 24793.6 LOAD: AVG 0.119706 MAX 0.163635 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.305 MB LDB: TIME 24793.6 LOAD: AVG 0.119706 MAX 0.163635 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.367 MB LDB: TIME 24793.6 LOAD: AVG 0.119706 MAX 0.163635 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.367 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24793.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24793.6 PRESSURE: 9437000 -185.709 110.24 -185.078 110.241 13.8024 29.2618 -185.079 29.2634 -73.2796 GPRESSURE: 9437000 -206.929 69.9075 -188.408 208.307 48.0749 -4.14183 -140.824 -17.3013 12.1223 PRESSAVG: 9437000 -12.4129 32.5223 -11.0979 32.5224 8.09522 -7.09683 -11.0978 -7.09681 14.8007 GPRESSAVG: 9437000 -12.6588 32.4191 -11.2082 32.4569 8.36291 -7.20109 -10.9975 -7.07839 14.6699 TIMING: 9437000 CPU: 24792, 0.00259213/step Wall: 24792, 0.00259213/step, 0.405381 hours remaining, 209.562500 MB of memory in use. ENERGY: 9437000 617.4961 1762.9104 1700.4673 102.1306 -212620.6162 18288.6344 0.0000 0.0000 34394.4723 -155754.5051 298.2867 -190148.9774 -155661.5795 298.4053 -81.7288 -48.9105 560450.2568 3.4944 3.4580 PRESSURE: 9438000 167.552 -54.1206 93.976 -54.1203 185.903 -157.11 93.9756 -157.109 365.707 GPRESSURE: 9438000 170.414 -26.0329 4.66068 -103.587 260.32 -164.72 125.643 -117.517 388.734 PRESSAVG: 9438000 -26.0159 11.2393 -7.54911 11.2393 17.3213 13.0269 -7.54908 13.027 5.5039 GPRESSAVG: 9438000 -26.1478 11.6735 -7.88794 10.7631 17.4249 13.1768 -6.97428 12.9466 5.80344 TIMING: 9438000 CPU: 24794.6, 0.00258357/step Wall: 24794.6, 0.00258357/step, 0.403325 hours remaining, 209.703125 MB of memory in use. ENERGY: 9438000 566.8384 1780.3107 1723.3327 96.5905 -212690.9534 18722.0821 0.0000 0.0000 34426.5497 -155375.2493 298.5649 -189801.7990 -155283.1712 298.6666 239.7208 273.1561 562045.6755 -1.0636 -0.9731 PRESSURE: 9439000 -77.3285 34.0269 13.1708 34.0272 -232.647 -89.9477 13.1712 -89.945 -184.255 GPRESSURE: 9439000 -24.9898 138.556 -61.4521 -45.3528 -192.853 -164.184 72.8213 -65.4127 -171.757 PRESSAVG: 9439000 -22.2558 -13.2459 -17.0607 -13.2459 20.4763 -5.81105 -17.0607 -5.81106 3.60176 GPRESSAVG: 9439000 -21.7385 -12.8773 -16.8416 -13.1594 20.2657 -6.27785 -17.4411 -5.171 3.47486 TIMING: 9439000 CPU: 24797.2, 0.00258321/step Wall: 24797.2, 0.00258321/step, 0.40255 hours remaining, 209.703125 MB of memory in use. ENERGY: 9439000 602.4147 1826.5593 1700.2477 94.0429 -212157.9998 18080.5628 0.0000 0.0000 34606.1271 -155248.0454 300.1223 -189854.1725 -155158.0253 299.3282 -164.7435 -129.8668 562150.9580 0.6074 0.6674 PRESSURE: 9440000 97.3176 11.0569 -53.0796 11.0567 50.0736 -94.8785 -53.0796 -94.8779 71.1318 GPRESSURE: 9440000 184.585 28.7676 -33.7 51.9511 81.1391 -40.8559 -17.5159 -3.35835 51.2588 PRESSAVG: 9440000 -3.18697 -30.0143 -9.61738 -30.0143 8.91548 -7.94406 -9.6174 -7.94404 -18.9945 GPRESSAVG: 9440000 -3.16891 -30.9195 -9.40431 -29.7159 8.8467 -7.90264 -10.0186 -7.97746 -18.8611 TIMING: 9440000 CPU: 24799.8, 0.00257335/step Wall: 24799.8, 0.00257335/step, 0.400299 hours remaining, 209.687500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9440000 589.7917 1759.0928 1689.2230 98.3631 -212504.5936 18377.4105 0.0000 0.0000 34519.4202 -155471.2923 299.3703 -189990.7125 -155378.2175 299.1254 72.8410 105.6608 562750.8579 -4.4220 -4.3944 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9440000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9440000 WRITING COORDINATES TO RESTART FILE AT STEP 9440000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9440000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 24803.8 LDB: ============== END OF LOAD BALANCING =============== 24803.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24803.8 LDB: ============= START OF LOAD BALANCING ============== 24804 LDB: Largest compute 5840 load 0.019439 is 16.2% of average load 0.119757 LDB: Average compute 0.001332 is 1.1% of average load 0.119757 LDB: TIME 24804 LOAD: AVG 0.119757 MAX 0.161084 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.559 MB LDB: TIME 24804 LOAD: AVG 0.119757 MAX 0.161084 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.762 MB LDB: TIME 24804 LOAD: AVG 0.119757 MAX 0.161084 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.762 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24804 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24804 PRESSURE: 9441000 -117.205 133.608 45.9858 133.608 92.3788 -34.8955 45.9857 -34.896 -92.2629 GPRESSURE: 9441000 -46.6362 167.855 107.215 171.753 78.5234 16.5762 -29.3696 -99.2903 -50.9155 PRESSAVG: 9441000 1.23696 -12.9436 16.4349 -12.9436 35.1696 -4.21132 16.4349 -4.21126 -34.4412 GPRESSAVG: 9441000 1.30195 -12.7119 16.9353 -13.363 34.9151 -4.06141 16.4872 -4.17735 -34.0853 TIMING: 9441000 CPU: 24802.4, 0.00264843/step Wall: 24802.4, 0.00264843/step, 0.411242 hours remaining, 208.605469 MB of memory in use. ENERGY: 9441000 585.5520 1802.3019 1669.6960 103.4186 -212338.6492 18081.4979 0.0000 0.0000 34553.6172 -155542.5656 299.6669 -190096.1828 -155453.1306 298.7722 -39.0297 -6.3428 561599.3374 0.6551 0.7106 PRESSURE: 9442000 168.661 47.4019 -139.197 47.4023 -99.491 89.9174 -139.196 89.9168 -72.4505 GPRESSURE: 9442000 302.075 11.2706 -152.422 134.115 -109.286 36.7905 -207.075 129.176 -95.0184 PRESSAVG: 9442000 -10.5267 -25.5987 -0.153597 -25.5987 13.9026 35.5016 -0.153583 35.5016 -4.47932 GPRESSAVG: 9442000 -10.6982 -25.6627 -0.655403 -25.8619 14.3118 35.3087 0.324724 35.292 -4.69276 TIMING: 9442000 CPU: 24805, 0.00256774/step Wall: 24805, 0.00256774/step, 0.398 hours remaining, 208.675781 MB of memory in use. ENERGY: 9442000 646.3318 1771.7441 1704.3340 100.7203 -212430.3446 18205.0308 0.0000 0.0000 34567.9246 -155434.2590 299.7910 -190002.1836 -155344.7784 299.3397 -1.0934 32.5902 559817.0327 -0.3678 -0.3597 PRESSURE: 9443000 123.53 106.414 75.5802 106.414 -288.207 -27.2767 75.5799 -27.2763 -141.137 GPRESSURE: 9443000 135.51 62.0346 63.053 196.752 -175.509 -55.2907 61.2433 -23.4853 -170.621 PRESSAVG: 9443000 21.6893 -5.50112 -27.2992 -5.50106 9.86901 10.1204 -27.2993 10.1204 -33.7474 GPRESSAVG: 9443000 21.9161 -5.15076 -27.2923 -5.21906 9.72016 10.2491 -27.1527 10.3126 -33.53 TIMING: 9443000 CPU: 24807.6, 0.0025776/step Wall: 24807.6, 0.0025776/step, 0.398812 hours remaining, 208.675781 MB of memory in use. ENERGY: 9443000 581.2219 1802.1529 1736.9534 111.3570 -212238.7292 18189.3131 0.0000 0.0000 34527.5137 -155290.2173 299.4405 -189817.7310 -155202.9739 299.2367 -101.9379 -70.2067 563441.6863 -0.7297 -0.6312 PRESSURE: 9444000 -72.4935 -96.5982 16.4849 -96.5978 84.4657 72.083 16.4851 72.0811 229.602 GPRESSURE: 9444000 -49.0996 -65.2416 12.0029 -147.209 128.645 81.0433 30.8933 92.6549 269.119 PRESSAVG: 9444000 -24.6397 7.2055 11.9624 7.20552 -12.9202 -9.03278 11.9623 -9.03271 25.1828 GPRESSAVG: 9444000 -24.8334 6.93485 12.1029 7.1616 -12.4816 -8.91305 11.4913 -9.5689 24.7086 TIMING: 9444000 CPU: 24810.1, 0.00258189/step Wall: 24810.1, 0.00258189/step, 0.398759 hours remaining, 208.675781 MB of memory in use. ENERGY: 9444000 599.8815 1837.9848 1716.3382 97.4430 -212186.5053 18213.8089 0.0000 0.0000 34553.1216 -155167.9274 299.6626 -189721.0490 -155067.1164 299.6376 80.5246 116.2215 561422.4242 -4.1257 -4.2021 LDB: ============= START OF LOAD BALANCING ============== 24814.1 LDB: ============== END OF LOAD BALANCING =============== 24814.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24814.1 LDB: ============= START OF LOAD BALANCING ============== 24814.3 LDB: Largest compute 5839 load 0.021227 is 17.7% of average load 0.119733 LDB: Average compute 0.001334 is 1.1% of average load 0.119733 LDB: TIME 24814.3 LOAD: AVG 0.119733 MAX 0.161905 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.598 MB LDB: TIME 24814.3 LOAD: AVG 0.119733 MAX 0.161905 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.766 MB LDB: TIME 24814.3 LOAD: AVG 0.119733 MAX 0.161905 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.766 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24814.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24814.3 PRESSURE: 9445000 44.7185 73.9948 -145.118 73.9936 69.3032 -154.071 -145.118 -154.071 110.272 GPRESSURE: 9445000 35.9877 5.93172 -62.8767 153.604 115.504 -141.897 -200.354 -44.4433 160.072 PRESSAVG: 9445000 -25.1486 -14.7978 -3.54357 -14.7978 29.0099 -7.93898 -3.54357 -7.93894 4.23727 GPRESSAVG: 9445000 -25.1517 -15.2415 -3.37377 -14.6904 28.8421 -8.0984 -3.99879 -7.06674 4.18389 TIMING: 9445000 CPU: 24812.7, 0.00259466/step Wall: 24812.7, 0.00259466/step, 0.40001 hours remaining, 207.085938 MB of memory in use. ENERGY: 9445000 596.0400 1776.0139 1710.5383 102.1000 -213001.6460 18616.7197 0.0000 0.0000 34751.9216 -155448.3125 301.3867 -190200.2341 -155350.8696 299.7621 74.7646 103.8546 560507.1210 2.6995 2.6248 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9445000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9445000 WRITING COORDINATES TO RESTART FILE AT STEP 9445000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9445000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9446000 -206.558 183.333 84.4437 183.332 189.274 54.4046 84.4436 54.4048 -45.2519 GPRESSURE: 9446000 -111.988 153.61 44.195 155.975 200.411 -20.1 89.1078 75.6268 -55.1622 PRESSAVG: 9446000 40.6482 1.89379 18.9637 1.89382 -4.65779 -15.6055 18.9638 -15.6056 -25.1513 GPRESSAVG: 9446000 40.5708 1.7835 18.8804 1.74499 -4.70488 -15.3244 19.224 -16.0072 -25.3018 TIMING: 9446000 CPU: 24815.3, 0.00260105/step Wall: 24815.3, 0.00260105/step, 0.400273 hours remaining, 207.121094 MB of memory in use. ENERGY: 9446000 609.6169 1837.8210 1688.3907 103.2409 -212268.0188 18177.1536 0.0000 0.0000 34307.2646 -155544.5310 297.5304 -189851.7956 -155444.2863 299.1293 -20.8453 11.0868 562291.6006 3.6130 3.5214 PRESSURE: 9447000 -149.762 36.1031 -53.4082 36.1024 -132.189 96.7252 -53.4074 96.726 -102.577 GPRESSURE: 9447000 -122.313 54.5324 3.67422 85.4264 -85.43 84.581 -53.3786 73.7079 -88.7937 PRESSAVG: 9447000 -4.54763 -13.468 12.3132 -13.468 1.4203 5.73737 12.3132 5.7374 4.56382 GPRESSAVG: 9447000 -4.43671 -13.0918 12.1033 -13.871 1.4209 5.24735 12.5624 5.39412 4.53158 TIMING: 9447000 CPU: 24817.9, 0.00257596/step Wall: 24817.9, 0.00257596/step, 0.395696 hours remaining, 207.121094 MB of memory in use. ENERGY: 9447000 642.8426 1806.7451 1702.9567 102.8351 -211882.2930 17916.1712 0.0000 0.0000 34647.2192 -155063.5231 300.4787 -189710.7423 -154971.7000 299.1459 -128.1761 -98.8455 561184.2114 0.4788 0.5053 PRESSURE: 9448000 -100.731 96.5544 -119.336 96.5551 7.78209 19.8285 -119.335 19.8275 42.8507 GPRESSURE: 9448000 -81.2385 95.0901 -132.106 83.5724 31.7323 -35.7951 -34.0692 94.7652 106.403 PRESSAVG: 9448000 13.0714 21.0583 -8.26468 21.0583 -15.3976 8.42141 -8.26469 8.42136 2.01158 GPRESSAVG: 9448000 13.1504 20.2956 -7.73378 21.6003 -15.3841 8.19962 -8.64759 8.71729 2.16284 TIMING: 9448000 CPU: 24820.5, 0.00257487/step Wall: 24820.5, 0.00257487/step, 0.394814 hours remaining, 207.121094 MB of memory in use. ENERGY: 9448000 617.5468 1821.2208 1707.2232 108.3656 -211957.6807 18021.6576 0.0000 0.0000 34572.0658 -155109.6009 299.8269 -189681.6666 -155019.4622 299.9995 -16.6993 18.9656 561224.1556 -0.1049 -0.0236 LDB: ============= START OF LOAD BALANCING ============== 24824.4 LDB: ============== END OF LOAD BALANCING =============== 24824.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24824.4 LDB: ============= START OF LOAD BALANCING ============== 24824.7 LDB: Largest compute 5839 load 0.021209 is 17.7% of average load 0.119765 LDB: Average compute 0.001332 is 1.1% of average load 0.119765 LDB: TIME 24824.7 LOAD: AVG 0.119765 MAX 0.160966 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.344 MB LDB: TIME 24824.7 LOAD: AVG 0.119765 MAX 0.160966 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.406 MB LDB: TIME 24824.7 LOAD: AVG 0.119765 MAX 0.160966 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.406 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24824.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24824.7 PRESSURE: 9449000 298.817 -247.773 -132.022 -247.771 79.1311 93.8362 -132.022 93.8377 -55.3774 GPRESSURE: 9449000 353.92 -205.405 -225.904 -261.372 76.1228 108.826 -100.727 82.7695 -19.6434 PRESSAVG: 9449000 20.4532 8.07837 -8.21792 8.0784 -14.8347 12.4549 -8.21794 12.4549 -1.58945 GPRESSAVG: 9449000 20.0782 8.35968 -8.81141 8.03973 -14.5185 13.0577 -7.58377 12.1337 -1.77708 TIMING: 9449000 CPU: 24823.1, 0.00259303/step Wall: 24823.1, 0.00259303/step, 0.396878 hours remaining, 208.839844 MB of memory in use. ENERGY: 9449000 603.1191 1801.4427 1713.7231 101.2854 -212198.9986 18348.8472 0.0000 0.0000 34642.7029 -154987.8782 300.4395 -189630.5811 -154892.0689 299.8857 107.5235 136.7997 560378.5595 1.3430 1.2609 PRESSURE: 9450000 229.025 -100.276 15.062 -100.277 -145.495 -84.8628 15.0614 -84.8616 -101.465 GPRESSURE: 9450000 229.841 -169.948 -10.7905 -87.6235 -58.1475 -171.714 11.3225 -36.0317 -91.1239 PRESSAVG: 9450000 40.8498 -39.1071 -22.839 -39.1071 -25.0646 26.4043 -22.839 26.4043 -14.5196 GPRESSAVG: 9450000 40.8162 -39.1006 -22.5632 -39.2711 -25.1343 26.134 -23.2396 26.6045 -14.5335 TIMING: 9450000 CPU: 24825.7, 0.00257725/step Wall: 24825.7, 0.00257725/step, 0.393747 hours remaining, 208.839844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9450000 574.1359 1820.0059 1687.3916 88.7808 -212339.4292 18215.9340 0.0000 0.0000 34727.1432 -155226.0379 301.1718 -189953.1811 -155137.0154 300.1162 -5.9783 26.8565 561560.4597 0.4219 0.3828 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9450000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9450000 WRITING COORDINATES TO RESTART FILE AT STEP 9450000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9450000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9451000 21.3665 85.0439 -11.4133 85.0454 176.053 173.48 -11.4131 173.481 -105.41 GPRESSURE: 9451000 39.0251 56.7228 38.9058 120.646 222.884 163.663 -135.785 146.42 -79.6182 PRESSAVG: 9451000 -11.0243 -50.9255 9.1624 -50.9256 -14.9102 -5.21639 9.16241 -5.21638 4.87394 GPRESSAVG: 9451000 -11.0089 -50.536 9.39649 -51.0373 -14.9165 -4.6114 9.42379 -5.61735 4.78855 TIMING: 9451000 CPU: 24828.3, 0.0025973/step Wall: 24828.3, 0.0025973/step, 0.396088 hours remaining, 208.964844 MB of memory in use. ENERGY: 9451000 591.4653 1844.3263 1684.3851 86.8424 -212135.8183 18270.1639 0.0000 0.0000 34430.8522 -155227.7831 298.6022 -189658.6353 -155141.6385 299.6995 30.6696 60.7635 562170.9779 -7.0202 -7.0456 PRESSURE: 9452000 16.4759 89.5058 59.1825 89.5062 -117.434 201.515 59.1829 201.516 124.024 GPRESSURE: 9452000 77.3591 112.519 26.9333 106.383 -64.2752 221.867 -6.25463 79.3106 120.153 PRESSAVG: 9452000 15.3932 -6.23564 22.7005 -6.23565 -11.4765 -17.3589 22.7005 -17.3589 3.29857 GPRESSAVG: 9452000 15.3851 -6.1686 22.9319 -6.49328 -11.5264 -17.872 22.6869 -17.2054 3.65413 TIMING: 9452000 CPU: 24830.8, 0.00255977/step Wall: 24830.8, 0.00255977/step, 0.389654 hours remaining, 208.964844 MB of memory in use. ENERGY: 9452000 620.3798 1784.8289 1716.4782 102.2480 -212564.3424 18570.1378 0.0000 0.0000 34734.5650 -155035.7049 301.2362 -189770.2698 -154941.4264 299.7852 7.6886 44.4123 563168.4789 2.4051 2.5043 LDB: ============= START OF LOAD BALANCING ============== 24834.7 LDB: ============== END OF LOAD BALANCING =============== 24834.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24834.7 LDB: ============= START OF LOAD BALANCING ============== 24835 LDB: Largest compute 5839 load 0.021792 is 18.2% of average load 0.119676 LDB: Average compute 0.001338 is 1.1% of average load 0.119676 LDB: TIME 24835 LOAD: AVG 0.119676 MAX 0.161944 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.816 MB LDB: TIME 24835 LOAD: AVG 0.119676 MAX 0.161944 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.895 MB LDB: TIME 24835 LOAD: AVG 0.119676 MAX 0.161944 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.895 MB LDB: ============== END OF LOAD BALANCING =============== 24835 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24835 PRESSURE: 9453000 -222.885 -190.517 71.7715 -190.517 -12.5277 -25.9783 71.7708 -25.9789 -221.644 GPRESSURE: 9453000 -237.123 -82.8056 81.7356 -225.328 -9.71453 -0.873316 -25.7595 46.9718 -112.227 PRESSAVG: 9453000 -16.7793 -28.3926 9.59397 -28.3925 22.7112 5.27106 9.59398 5.27102 8.16439 GPRESSAVG: 9453000 -16.9576 -28.8996 9.16876 -28.3896 22.7934 5.26159 9.36715 5.48634 8.0084 TIMING: 9453000 CPU: 24833.4, 0.00258019/step Wall: 24833.4, 0.00258019/step, 0.392046 hours remaining, 209.093750 MB of memory in use. ENERGY: 9453000 648.5790 1803.6363 1692.9502 98.6044 -211962.1999 18011.1359 0.0000 0.0000 34578.3944 -155128.8997 299.8818 -189707.2941 -155038.4177 300.2699 -152.3522 -119.6881 562191.2948 4.6988 4.6147 PRESSURE: 9454000 217.181 -40.2024 -100.124 -40.2023 -72 26.3486 -100.125 26.3498 134.447 GPRESSURE: 9454000 339.025 -51.7405 -44.5283 -11.5374 -84.6836 70.4081 -27.1338 -18.0462 132.859 PRESSAVG: 9454000 -2.53186 -1.35262 -18.9629 -1.35264 -2.2899 -19.7584 -18.963 -19.7584 8.13293 GPRESSAVG: 9454000 -2.4936 -0.906542 -18.9936 -0.969643 -2.15142 -19.359 -18.9588 -19.8082 8.39556 TIMING: 9454000 CPU: 24836, 0.00257871/step Wall: 24836, 0.00257871/step, 0.391104 hours remaining, 209.332031 MB of memory in use. ENERGY: 9454000 599.8840 1785.4473 1710.4046 95.3388 -212392.4902 18353.6000 0.0000 0.0000 34416.4107 -155431.4047 298.4770 -189847.8155 -155328.8278 299.4337 93.2094 129.0670 560996.9585 1.1037 1.2502 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9455000 WRITING COORDINATES TO RESTART FILE AT STEP 9455000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9455000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9455000 -93.9141 -102.756 -39.3913 -102.757 -111.559 73.9539 -39.3911 73.9548 78.557 GPRESSURE: 9455000 -167.724 -170.458 -3.80137 -90.1844 -34.7219 36.9688 -95.9737 -6.67551 168.46 PRESSAVG: 9455000 6.14451 -4.22591 11.7424 -4.22591 -20.5991 9.72245 11.7424 9.72241 -0.135597 GPRESSAVG: 9455000 6.39836 -3.92702 12.3667 -4.3886 -20.6508 9.71679 11.6375 9.88498 -0.264025 TIMING: 9455000 CPU: 24838.6, 0.00264192/step Wall: 24838.6, 0.00264192/step, 0.399957 hours remaining, 209.457031 MB of memory in use. ENERGY: 9455000 595.3148 1697.5135 1732.1390 104.8424 -212646.1525 18385.8317 0.0000 0.0000 34732.8563 -155397.6548 301.2213 -190130.5111 -155303.2477 299.5023 -42.3054 -11.3285 562018.6793 -4.8634 -4.8388 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9455000 PRESSURE: 9456000 -94.4213 45.1403 -159.859 45.1408 -165.956 -98.1862 -159.86 -98.1873 93.6122 GPRESSURE: 9456000 -60.1485 43.2062 -263.789 -16.0761 -87.366 -139.583 -106.171 -33.4765 69.1573 PRESSAVG: 9456000 -19.0065 1.48518 -6.98685 1.48522 -10.9743 -17.1011 -6.98685 -17.101 23.8301 GPRESSAVG: 9456000 -18.9943 1.22448 -7.13054 1.75783 -11.082 -17.3229 -6.54568 -17.276 23.7142 TIMING: 9456000 CPU: 24841.2, 0.00258818/step Wall: 24841.2, 0.00258818/step, 0.391102 hours remaining, 209.457031 MB of memory in use. ENERGY: 9456000 599.8770 1771.3180 1697.8951 100.7921 -212875.0972 18355.2723 0.0000 0.0000 34523.1209 -155826.8218 299.4024 -190349.9427 -155730.5383 298.8080 -55.5882 -26.1191 562361.6512 -2.0503 -2.1207 LDB: ============= START OF LOAD BALANCING ============== 24845.1 LDB: ============== END OF LOAD BALANCING =============== 24845.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24845.1 LDB: ============= START OF LOAD BALANCING ============== 24845.4 LDB: Largest compute 5839 load 0.020529 is 17.2% of average load 0.119695 LDB: Average compute 0.001336 is 1.1% of average load 0.119695 LDB: TIME 24845.4 LOAD: AVG 0.119695 MAX 0.161567 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.559 MB LDB: TIME 24845.4 LOAD: AVG 0.119695 MAX 0.161567 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.562 MB LDB: TIME 24845.4 LOAD: AVG 0.119695 MAX 0.161567 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.562 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24845.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24845.4 PRESSURE: 9457000 -6.29248 -86.3981 32.6978 -86.3995 -49.4386 -98.3978 32.6974 -98.3981 27.2062 GPRESSURE: 9457000 -3.85674 -123.422 27.684 2.68093 36.2606 9.91703 41.5365 -164.309 31.4135 PRESSAVG: 9457000 12.1165 4.93471 -18.9625 4.93469 21.3226 -20.4668 -18.9625 -20.4667 -23.6356 GPRESSAVG: 9457000 11.8248 5.13542 -19.0869 4.38109 21.0859 -20.3504 -19.0946 -20.3946 -23.2893 TIMING: 9457000 CPU: 24843.8, 0.00258895/step Wall: 24843.8, 0.00258895/step, 0.390499 hours remaining, 208.070312 MB of memory in use. ENERGY: 9457000 609.8793 1780.6748 1734.2587 101.1834 -212956.4512 18417.8532 0.0000 0.0000 34269.5582 -156043.0435 297.2034 -190312.6017 -155950.5465 298.1928 -9.5083 21.2725 560835.2776 3.2678 3.2071 PRESSURE: 9458000 -191.215 138.344 7.23555 138.343 -130.19 -25.7689 7.23725 -25.77 -217.14 GPRESSURE: 9458000 -189.165 122.067 -68.4436 143.85 -116.928 -32.2828 40.3491 -44.6848 -145.131 PRESSAVG: 9458000 -34.3626 28.6557 -22.078 28.6557 29.1516 -4.11116 -22.078 -4.11117 -9.55623 GPRESSAVG: 9458000 -33.982 28.8629 -22.2219 28.4353 28.9196 -4.20054 -21.8395 -4.17308 -9.7183 TIMING: 9458000 CPU: 24846.4, 0.00257448/step Wall: 24846.4, 0.00257448/step, 0.387603 hours remaining, 208.070312 MB of memory in use. ENERGY: 9458000 594.7347 1793.2948 1722.4204 105.9323 -212069.2816 17968.2742 0.0000 0.0000 34264.2579 -155620.3673 297.1574 -189884.6253 -155528.5139 298.6058 -179.5151 -150.4077 562195.4339 -4.9224 -4.9269 PRESSURE: 9459000 -44.429 162.971 30.5908 162.97 -390.294 -81.5705 30.5912 -81.5714 -78.0802 GPRESSURE: 9459000 -48.2545 69.4369 61.5898 177.487 -350.404 -20.5044 48.9773 -108.948 -10.6201 PRESSAVG: 9459000 -24.5089 10.5592 22.3917 10.5592 42.3982 6.46833 22.3918 6.46836 -1.08842 GPRESSAVG: 9459000 -24.6678 10.1179 22.5386 11.1537 42.5369 6.0424 22.192 7.43171 -1.15772 TIMING: 9459000 CPU: 24848.9, 0.00257962/step Wall: 24848.9, 0.00257962/step, 0.38766 hours remaining, 208.070312 MB of memory in use. ENERGY: 9459000 603.3356 1808.4433 1682.2083 99.6450 -212354.1300 17909.3775 0.0000 0.0000 34425.8508 -155825.2694 298.5588 -190251.1202 -155730.3883 298.5728 -170.9345 -136.4263 561004.4365 5.6003 5.5705 PRESSURE: 9460000 -79.8516 45.2441 88.0751 45.2444 61.0476 -4.21311 88.0744 -4.21315 137.061 GPRESSURE: 9460000 -26.3223 66.6695 105.634 9.9226 141.921 -16.8962 49.4833 42.6732 114.51 PRESSAVG: 9460000 -19.5953 4.45608 14.1789 4.45611 15.9503 15.8822 14.1789 15.8823 -3.97492 GPRESSAVG: 9460000 -19.8129 4.72404 13.9394 4.13401 16.0159 16.2235 14.2467 15.5556 -3.89263 TIMING: 9460000 CPU: 24851.5, 0.00258176/step Wall: 24851.5, 0.00258176/step, 0.387265 hours remaining, 208.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9460000 599.1149 1705.3172 1725.3709 103.7301 -212537.5615 18333.5769 0.0000 0.0000 34285.2074 -155785.2440 297.3391 -190070.4514 -155702.0152 298.1963 39.4189 76.7029 561106.6101 -2.5400 -2.5632 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9460000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9460000 WRITING COORDINATES TO RESTART FILE AT STEP 9460000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9460000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 24855.5 LDB: ============== END OF LOAD BALANCING =============== 24855.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24855.5 LDB: ============= START OF LOAD BALANCING ============== 24855.7 LDB: Largest compute 5839 load 0.020719 is 17.3% of average load 0.119662 LDB: Average compute 0.001336 is 1.1% of average load 0.119662 LDB: TIME 24855.7 LOAD: AVG 0.119662 MAX 0.160334 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.59 MB LDB: TIME 24855.7 LOAD: AVG 0.119662 MAX 0.160334 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.664 MB LDB: TIME 24855.7 LOAD: AVG 0.119662 MAX 0.160334 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.664 MB LDB: ============== END OF LOAD BALANCING =============== 24855.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24855.8 PRESSURE: 9461000 -183.134 58.1305 132.148 58.1303 -252.966 101.666 132.149 101.666 -449.444 GPRESSURE: 9461000 -188.462 38.8078 32.208 39.4849 -195.195 187.392 150.015 67.2407 -411.493 PRESSAVG: 9461000 34.3493 -13.8325 -8.65256 -13.8325 -6.13273 0.235739 -8.65257 0.235768 -16.0963 GPRESSAVG: 9461000 34.435 -13.9619 -8.88523 -13.4523 -6.36065 0.17425 -8.38191 0.105801 -16.1694 TIMING: 9461000 CPU: 24854.1, 0.00260998/step Wall: 24854.1, 0.00260998/step, 0.390771 hours remaining, 207.414062 MB of memory in use. ENERGY: 9461000 586.5249 1766.7289 1696.6942 107.3905 -212099.8251 17780.8943 0.0000 0.0000 34480.8245 -155680.7678 299.0356 -190161.5923 -155586.5069 298.0192 -295.1810 -265.0502 561293.2706 4.0401 3.9683 PRESSURE: 9462000 -79.9831 -94.0439 -169.123 -94.0435 -131.748 43.8183 -169.122 43.8168 -20.2546 GPRESSURE: 9462000 -53.5334 -118.053 -131.573 -100.879 -72.0779 1.77032 -192.559 1.87547 0.502816 PRESSAVG: 9462000 41.6305 -3.12195 -2.04472 -3.12195 -19.2537 15.5132 -2.04475 15.5132 -27.6607 GPRESSAVG: 9462000 41.7786 -2.75586 -1.82037 -3.32228 -19.4208 15.4185 -2.50798 15.7691 -27.4193 TIMING: 9462000 CPU: 24856.7, 0.00257416/step Wall: 24856.7, 0.00257416/step, 0.384693 hours remaining, 207.414062 MB of memory in use. ENERGY: 9462000 609.9820 1776.0597 1729.2331 102.0884 -212612.2513 18373.7583 0.0000 0.0000 34563.2964 -155457.8334 299.7508 -190021.1299 -155366.7434 298.7785 -77.3287 -41.7028 562268.8300 -1.7613 -1.6872 PRESSURE: 9463000 -79.0652 64.9762 23.9964 64.9759 -202.666 21.8775 23.997 21.8776 -77.5487 GPRESSURE: 9463000 -77.6685 71.2616 -99.764 23.8629 -184.629 -33.8483 110.013 26.4032 -9.65414 PRESSAVG: 9463000 -19.8323 -19.2045 -1.72793 -19.2045 -9.64224 -28.0471 -1.72792 -28.0471 23.6188 GPRESSAVG: 9463000 -20.0157 -19.1511 -2.06904 -18.9203 -9.77269 -28.4593 -1.48318 -28.2861 23.9232 TIMING: 9463000 CPU: 24859.3, 0.00257308/step Wall: 24859.3, 0.00257308/step, 0.383818 hours remaining, 207.839844 MB of memory in use. ENERGY: 9463000 594.6882 1851.8153 1715.8342 116.0452 -212006.1993 17869.0599 0.0000 0.0000 34462.8967 -155395.8599 298.8801 -189858.7566 -155298.9054 298.8379 -119.7601 -90.6504 560558.1323 -1.9519 -1.9551 PRESSURE: 9464000 48.1667 -8.39369 -17.7348 -8.39216 236.137 38.3005 -17.7344 38.3007 24.6467 GPRESSURE: 9464000 70.9352 -42.2137 38.5193 -45.7883 303.608 84.4812 -80.8622 79.6249 31.4552 PRESSAVG: 9464000 10.3686 6.31463 -15.9518 6.31464 -0.0644721 -10.9817 -15.9518 -10.9817 -14.4127 GPRESSAVG: 9464000 10.46 5.53524 -15.6066 6.60605 0.103967 -10.6176 -16.3476 -11.1218 -14.6862 TIMING: 9464000 CPU: 24861.9, 0.0025665/step Wall: 24861.9, 0.0025665/step, 0.382123 hours remaining, 207.839844 MB of memory in use. ENERGY: 9464000 591.2867 1761.1829 1715.3222 97.2217 -212928.7802 18590.5604 0.0000 0.0000 34544.0268 -155629.1794 299.5837 -190173.2062 -155534.3487 299.1594 102.9835 135.3328 561303.0308 -1.3695 -1.3741 LDB: ============= START OF LOAD BALANCING ============== 24865.8 LDB: ============== END OF LOAD BALANCING =============== 24865.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24865.8 LDB: ============= START OF LOAD BALANCING ============== 24866 LDB: Largest compute 5839 load 0.020922 is 17.5% of average load 0.119714 LDB: Average compute 0.001333 is 1.1% of average load 0.119714 LDB: TIME 24866 LOAD: AVG 0.119714 MAX 0.160466 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.387 MB LDB: TIME 24866 LOAD: AVG 0.119714 MAX 0.160466 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.531 MB LDB: TIME 24866 LOAD: AVG 0.119714 MAX 0.160466 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.531 MB LDB: ============== END OF LOAD BALANCING =============== 24866 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24866 PRESSURE: 9465000 -45.9145 125.454 -20.9972 125.454 69.0455 -71.3447 -20.9963 -71.3433 -47.2438 GPRESSURE: 9465000 -5.10817 52.1711 -45.8601 193.395 116.37 0.0694117 57.1613 -129.996 -32.8183 PRESSAVG: 9465000 9.66689 -3.53009 9.20505 -3.53006 31.0781 -19.0689 9.20502 -19.0689 -30.4711 GPRESSAVG: 9465000 9.68306 -3.16717 9.05471 -3.49009 30.8908 -18.8682 9.26128 -19.2817 -30.2013 TIMING: 9465000 CPU: 24864.4, 0.00258362/step Wall: 24864.4, 0.00258362/step, 0.383955 hours remaining, 208.609375 MB of memory in use. ENERGY: 9465000 642.2032 1830.9002 1683.4703 84.0699 -212560.7493 18377.6456 0.0000 0.0000 34365.6898 -155576.7702 298.0371 -189942.4600 -155487.2714 298.3793 -8.0376 26.1478 562320.7219 3.4246 3.4575 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9465000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9465000 WRITING COORDINATES TO RESTART FILE AT STEP 9465000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9465000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9466000 116.725 152.643 103.658 152.643 8.07458 -3.90607 103.658 -3.90561 -41.1705 GPRESSURE: 9466000 198.169 178.647 97.8527 123.474 -21.7996 -109.129 34.2924 143.333 -4.84518 PRESSAVG: 9466000 -13.1569 -7.77199 -10.6445 -7.77201 26.7283 23.5624 -10.6445 23.5624 -10.134 GPRESSAVG: 9466000 -13.1467 -7.57642 -11.0505 -8.01031 26.7858 23.2476 -10.469 23.7151 -10.1671 TIMING: 9466000 CPU: 24868.7, 0.00428962/step Wall: 24868.7, 0.00428962/step, 0.636294 hours remaining, 208.609375 MB of memory in use. ENERGY: 9466000 588.7014 1889.7620 1694.9914 105.4892 -212585.1986 18240.9553 0.0000 0.0000 34460.4781 -155604.8212 298.8591 -190065.2993 -155515.8000 298.8350 27.8762 57.1746 560001.8642 1.1458 1.1574 PRESSURE: 9467000 -152.164 35.0408 87.5924 35.0408 102.713 58.1653 87.5925 58.1643 -4.37029 GPRESSURE: 9467000 -133.555 -0.119309 81.8517 56.5121 141.786 8.75261 31.6252 90.216 16.8361 PRESSAVG: 9467000 -2.70633 12.8239 34.8135 12.8239 -1.24335 6.15809 34.8135 6.15807 4.09913 GPRESSAVG: 9467000 -2.57491 13.1834 34.8652 12.5943 -1.51447 5.96385 34.8797 6.00939 4.14711 TIMING: 9467000 CPU: 24871.3, 0.0025752/step Wall: 24871.3, 0.0025752/step, 0.381272 hours remaining, 208.609375 MB of memory in use. ENERGY: 9467000 592.4115 1822.0924 1716.4342 105.7412 -212729.4730 18283.6895 0.0000 0.0000 34729.6401 -155479.4641 301.1934 -190209.1041 -155379.9950 298.7607 -17.9405 8.3559 560622.0326 0.0498 0.0192 PRESSURE: 9468000 -102.65 14.6725 173.176 14.6723 -212.197 -51.4506 173.176 -51.4503 -9.27016 GPRESSURE: 9468000 -114.364 -4.65139 195.53 20.517 -176.773 -71.9916 95.2586 -54.4641 74.1774 PRESSAVG: 9468000 -11.7771 12.1225 -0.527561 12.1225 12.9291 -9.78005 -0.527556 -9.78011 17.0479 GPRESSAVG: 9468000 -11.586 11.5264 -0.335377 12.9659 12.9243 -9.45439 -0.608796 -10.0556 16.9434 TIMING: 9468000 CPU: 24873.9, 0.00257128/step Wall: 24873.9, 0.00257128/step, 0.379979 hours remaining, 208.609375 MB of memory in use. ENERGY: 9468000 612.4911 1781.4823 1710.8693 104.0270 -212407.5108 18210.9456 0.0000 0.0000 34420.3013 -155567.3942 298.5107 -189987.6955 -155472.8703 298.7963 -108.0389 -72.3198 560761.7366 6.0666 6.0939 LDB: ============= START OF LOAD BALANCING ============== 24877.8 LDB: ============== END OF LOAD BALANCING =============== 24877.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24877.8 LDB: ============= START OF LOAD BALANCING ============== 24878.1 LDB: Largest compute 5839 load 0.021193 is 17.7% of average load 0.119737 LDB: Average compute 0.001329 is 1.1% of average load 0.119737 LDB: TIME 24878.1 LOAD: AVG 0.119737 MAX 0.161327 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.328 MB LDB: TIME 24878.1 LOAD: AVG 0.119737 MAX 0.161327 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.406 MB LDB: TIME 24878.1 LOAD: AVG 0.119737 MAX 0.161327 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.406 MB LDB: ============== END OF LOAD BALANCING =============== 24878.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24878.1 PRESSURE: 9469000 -134.568 -70.4004 11.035 -70.3993 51.2806 -38.1359 11.0356 -38.1354 -132.195 GPRESSURE: 9469000 -51.1223 -45.8524 -17.0698 -63.09 69.2025 -88.6812 -5.61725 29.3893 -140.482 PRESSAVG: 9469000 -6.81766 24.7709 1.7907 24.7709 -10.9001 -14.9949 1.79071 -14.995 13.6616 GPRESSAVG: 9469000 -7.1607 24.8801 1.42241 24.5297 -10.3291 -15.0454 2.05995 -14.4148 13.5978 TIMING: 9469000 CPU: 24876.5, 0.00258963/step Wall: 24876.5, 0.00258963/step, 0.38197 hours remaining, 210.183594 MB of memory in use. ENERGY: 9469000 611.7166 1741.7010 1694.5472 105.5015 -212193.0564 18279.4724 0.0000 0.0000 34190.8481 -155569.2696 296.5208 -189760.1177 -155484.1524 298.3391 -71.8274 -40.8007 563223.9139 -1.3521 -1.2973 PRESSURE: 9470000 -239.671 -125.903 -249.403 -125.902 -68.1206 74.9742 -249.404 74.9746 1.33085 GPRESSURE: 9470000 -160.261 -119.587 -196.55 -116.464 -91.46 148.289 -223.946 122.779 40.8112 PRESSAVG: 9470000 -8.01738 -19.4496 7.62311 -19.4496 -22.1729 8.91541 7.62314 8.91546 35.1491 GPRESSAVG: 9470000 -7.61787 -19.3081 7.98081 -19.7042 -22.4584 9.03043 7.74534 8.90027 35.0653 TIMING: 9470000 CPU: 24879, 0.00257855/step Wall: 24879, 0.00257855/step, 0.37962 hours remaining, 210.421875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9470000 598.9849 1793.6333 1691.6700 96.2108 -212764.3712 18301.2463 0.0000 0.0000 34241.7954 -156040.8304 296.9626 -190282.6258 -155954.1378 297.8304 -102.1535 -70.3032 560987.5441 1.6530 1.6630 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9470000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9470000 WRITING COORDINATES TO RESTART FILE AT STEP 9470000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9470000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9471000 -27.7323 151.222 -205.727 151.221 69.6364 47.934 -205.725 47.9348 1.56622 GPRESSURE: 9471000 40.7619 116.1 -269.152 160.847 65.2607 56.5136 -194.534 75.4116 47.4695 PRESSAVG: 9471000 -12.979 -24.6106 -19.6786 -24.6106 1.70027 -17.9342 -19.6786 -17.9342 29.2609 GPRESSAVG: 9471000 -13.1099 -24.5886 -20.1365 -24.5451 1.63017 -18.0912 -19.2873 -18.1657 29.4465 TIMING: 9471000 CPU: 24882.8, 0.00371894/step Wall: 24882.8, 0.00371894/step, 0.546477 hours remaining, 210.546875 MB of memory in use. ENERGY: 9471000 572.6689 1790.5369 1713.8275 103.5678 -212552.2346 18373.6270 0.0000 0.0000 34424.5867 -155573.4197 298.5479 -189998.0064 -155487.6195 298.2882 14.4901 51.1640 560957.0039 5.9940 5.9889 PRESSURE: 9472000 -96.1924 75.4153 -16.1655 75.4156 -84.2169 108.31 -16.1653 108.309 2.22706 GPRESSURE: 9472000 -70.7407 24.8057 2.59895 58.3517 -58.2941 27.5311 -125.707 169.865 63.4767 PRESSAVG: 9472000 -8.33933 3.20783 -8.10276 3.2078 -22.5146 11.9311 -8.10277 11.9311 25.2518 GPRESSAVG: 9472000 -8.58197 3.34917 -7.84693 3.29496 -22.4532 11.7689 -8.77726 12.0995 25.4742 TIMING: 9472000 CPU: 24885.3, 0.00257564/step Wall: 24885.3, 0.00257564/step, 0.37776 hours remaining, 210.546875 MB of memory in use. ENERGY: 9472000 616.8632 1822.1932 1697.6356 97.5990 -212154.3793 18259.9585 0.0000 0.0000 34434.8355 -155225.2943 298.6368 -189660.1299 -155130.6389 299.3561 -59.3941 -21.8527 561020.5110 -1.8674 -1.8536 LDB: ============= START OF LOAD BALANCING ============== 24889.3 LDB: ============== END OF LOAD BALANCING =============== 24889.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24889.3 LDB: ============= START OF LOAD BALANCING ============== 24889.5 LDB: Largest compute 5840 load 0.020500 is 17.1% of average load 0.119712 LDB: Average compute 0.001336 is 1.1% of average load 0.119712 LDB: TIME 24889.5 LOAD: AVG 0.119712 MAX 0.162339 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.328 MB LDB: TIME 24889.5 LOAD: AVG 0.119712 MAX 0.162339 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.391 MB LDB: TIME 24889.5 LOAD: AVG 0.119712 MAX 0.162339 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.391 MB LDB: ============== END OF LOAD BALANCING =============== 24889.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24889.5 PRESSURE: 9473000 -123.584 56.15 58.0119 56.1509 -1.06762 -59.9657 58.0115 -59.9665 33.5465 GPRESSURE: 9473000 -53.5111 54.0239 19.7229 102.33 52.1521 -33.5323 132.216 -79.2909 12.2875 PRESSAVG: 9473000 -14.5237 12.6263 -28.6376 12.6263 -15.7246 45.4025 -28.6376 45.4025 36.2341 GPRESSAVG: 9473000 -14.4443 12.5562 -28.9221 12.7179 -15.9483 45.8703 -28.2655 45.2801 36.2274 TIMING: 9473000 CPU: 24887.9, 0.00258934/step Wall: 24887.9, 0.00258934/step, 0.37905 hours remaining, 209.414062 MB of memory in use. ENERGY: 9473000 614.3871 1757.6809 1708.2883 102.5036 -212438.3736 18175.4616 0.0000 0.0000 34484.7106 -155595.3414 299.0693 -190080.0520 -155498.8997 298.8872 -30.3685 3.6428 560272.4506 1.9953 1.9449 PRESSURE: 9474000 -92.0638 -7.96456 24.3599 -7.96439 -195.031 65.931 24.3607 65.9323 -196.838 GPRESSURE: 9474000 -87.7521 -52.4223 81.5394 64.3538 -114.516 47.2452 -46.0757 90.1413 -187.519 PRESSAVG: 9474000 5.26191 3.86077 29.3427 3.86073 -25.2621 6.28226 29.3427 6.28225 21.7567 GPRESSAVG: 9474000 5.23339 3.33859 29.3787 4.1105 -25.3929 5.68952 29.2988 6.70264 21.6074 TIMING: 9474000 CPU: 24890.5, 0.00257753/step Wall: 24890.5, 0.00257753/step, 0.376606 hours remaining, 209.636719 MB of memory in use. ENERGY: 9474000 621.1466 1815.6508 1716.5527 104.8033 -212776.1492 18174.3717 0.0000 0.0000 34393.6015 -155950.0227 298.2791 -190343.6242 -155850.3413 298.4076 -161.3110 -129.9290 561841.0721 0.5855 0.4826 PRESSURE: 9475000 133.067 142.753 56.022 142.753 -167.951 128.942 56.0233 128.943 472.635 GPRESSURE: 9475000 186.429 91.1634 77.8283 128.959 -127.172 82.2324 45.5177 164.82 473.303 PRESSAVG: 9475000 -2.7869 -0.964433 -8.33777 -0.964438 -6.98895 -11.2004 -8.33778 -11.2004 7.37238 GPRESSAVG: 9475000 -2.7174 -0.284955 -8.04532 -1.38372 -7.16721 -10.6699 -8.44213 -11.3668 7.25701 TIMING: 9475000 CPU: 24893.1, 0.00257988/step Wall: 24893.1, 0.00257988/step, 0.376232 hours remaining, 209.636719 MB of memory in use. ENERGY: 9475000 594.2818 1900.0292 1695.7774 100.0339 -213238.4955 18621.1149 0.0000 0.0000 34212.9849 -156114.2733 296.7127 -190327.2583 -156023.3483 297.7619 145.9172 177.5201 560455.1187 -0.8012 -0.8759 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9475000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9475000 WRITING COORDINATES TO RESTART FILE AT STEP 9475000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9475000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9476000 -24.2647 -16.7768 141.629 -16.7766 -123.063 -187.028 141.629 -187.028 -103.597 GPRESSURE: 9476000 3.31727 -6.62349 37.4361 -45.5672 -71.5026 -169.505 175.793 -228.558 -86.9956 PRESSAVG: 9476000 -8.74338 23.1011 -5.83036 23.1011 -18.6113 -14.706 -5.83032 -14.706 25.0336 GPRESSAVG: 9476000 -8.46514 23.0251 -5.91154 23.4325 -18.891 -14.8839 -5.77975 -14.8764 24.9347 TIMING: 9476000 CPU: 24895.8, 0.00269103/step Wall: 24895.8, 0.00269103/step, 0.391694 hours remaining, 209.761719 MB of memory in use. ENERGY: 9476000 604.7908 1727.6562 1707.5615 101.9868 -212107.3700 17925.5068 0.0000 0.0000 34465.9442 -155573.9236 298.9065 -190039.8679 -155478.9777 297.8888 -83.6414 -51.7270 561491.8170 -0.7737 -0.8072 LDB: ============= START OF LOAD BALANCING ============== 24899.7 LDB: ============== END OF LOAD BALANCING =============== 24899.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24899.7 LDB: ============= START OF LOAD BALANCING ============== 24900 LDB: Largest compute 5839 load 0.020995 is 17.5% of average load 0.119724 LDB: Average compute 0.001334 is 1.1% of average load 0.119724 LDB: TIME 24900 LOAD: AVG 0.119724 MAX 0.16195 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.758 MB LDB: TIME 24900 LOAD: AVG 0.119724 MAX 0.16195 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.836 MB LDB: TIME 24900 LOAD: AVG 0.119724 MAX 0.16195 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.836 MB LDB: ============== END OF LOAD BALANCING =============== 24900 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24900 PRESSURE: 9477000 -285.412 44.2158 41.814 44.2154 -165.603 21.3199 41.8138 21.3216 -162.146 GPRESSURE: 9477000 -227.738 0.132091 57.828 40.0509 -187.987 10.0474 -22.1689 -30.4529 -92.4576 PRESSAVG: 9477000 11.6491 -16.8899 0.442566 -16.8899 18.1995 10.9314 0.442596 10.9314 -26.7647 GPRESSAVG: 9477000 11.7011 -17.2327 0.143766 -16.8462 18.4142 11.0614 0.618215 10.6459 -26.8995 TIMING: 9477000 CPU: 24898.4, 0.00258657/step Wall: 24898.4, 0.00258657/step, 0.375771 hours remaining, 207.781250 MB of memory in use. ENERGY: 9477000 632.2447 1816.1834 1729.9464 102.3983 -212298.4331 18069.8809 0.0000 0.0000 34288.1729 -155659.6064 297.3648 -189947.7793 -155558.0658 298.4105 -204.3869 -169.3942 563205.1438 1.0280 1.0719 PRESSURE: 9478000 34.2535 65.2536 131.195 65.2537 19.6149 31.5039 131.196 31.504 -54.0815 GPRESSURE: 9478000 91.8022 89.0787 129.874 24.5741 47.0153 89.7223 121.349 27.815 -32.6175 PRESSAVG: 9478000 4.01973 -23.1876 24.0717 -23.1876 15.9826 35.2968 24.0717 35.2968 -31.8795 GPRESSAVG: 9478000 3.64802 -23.1779 23.9174 -23.8749 15.9531 35.6954 24.2116 35.4835 -31.5598 TIMING: 9478000 CPU: 24900.9, 0.00257349/step Wall: 24900.9, 0.00257349/step, 0.373155 hours remaining, 207.781250 MB of memory in use. ENERGY: 9478000 617.9337 1787.0986 1728.1241 103.4916 -212662.4295 18258.8724 0.0000 0.0000 34724.6690 -155442.2402 301.1503 -190166.9092 -155351.1614 298.8764 -0.0710 35.4000 559960.5255 -3.9591 -3.9862 PRESSURE: 9479000 -147.027 149.033 51.7639 149.034 33.54 -30.7708 51.7648 -30.7718 -318.728 GPRESSURE: 9479000 -109.627 161.956 66.1133 157.807 30.3408 -76.4868 -12.8128 46.3665 -248.379 PRESSAVG: 9479000 -15.6874 20.7801 5.38534 20.7802 6.37287 8.64478 5.38534 8.64478 6.72615 GPRESSAVG: 9479000 -15.4247 20.8073 5.50384 21.6121 6.28991 7.83742 4.91708 8.4598 6.63298 TIMING: 9479000 CPU: 24903.5, 0.00257913/step Wall: 24903.5, 0.00257913/step, 0.373257 hours remaining, 208.019531 MB of memory in use. ENERGY: 9479000 596.6567 1796.4525 1724.1647 106.8631 -212328.4111 18105.1187 0.0000 0.0000 34469.8500 -155529.3053 298.9404 -189999.1553 -155427.5162 298.6224 -144.0718 -109.2220 562065.2107 -0.8628 -0.8339 PRESSURE: 9480000 -260.082 -115.875 -37.2682 -115.874 -125.62 -80.7448 -37.2686 -80.7454 -212.069 GPRESSURE: 9480000 -223.324 -109.538 17.0261 -123.104 -60.4609 -122.757 -75.4105 3.18309 -232.618 PRESSAVG: 9480000 -5.95094 10.6801 1.46403 10.6801 32.4924 -26.0597 1.46399 -26.0597 -25.5649 GPRESSAVG: 9480000 -5.80703 10.5332 1.59496 10.6337 32.6435 -26.1003 1.89614 -25.9152 -25.7208 TIMING: 9480000 CPU: 24906.1, 0.00258404/step Wall: 24906.1, 0.00258404/step, 0.37325 hours remaining, 208.019531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9480000 615.8148 1779.2100 1742.4339 106.6899 -211980.7844 17979.3323 0.0000 0.0000 34338.9433 -155418.3601 297.8051 -189757.3034 -155332.3409 299.1276 -199.2570 -172.1342 562988.0091 0.3255 0.3719 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9480000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9480000 WRITING COORDINATES TO RESTART FILE AT STEP 9480000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9480000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 24910.1 LDB: ============== END OF LOAD BALANCING =============== 24910.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24910.1 LDB: ============= START OF LOAD BALANCING ============== 24910.3 LDB: Largest compute 5839 load 0.023574 is 19.7% of average load 0.119735 LDB: Average compute 0.001329 is 1.1% of average load 0.119735 LDB: TIME 24910.3 LOAD: AVG 0.119735 MAX 0.164181 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.836 MB LDB: TIME 24910.3 LOAD: AVG 0.119735 MAX 0.164181 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.906 MB LDB: TIME 24910.3 LOAD: AVG 0.119735 MAX 0.164181 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.906 MB LDB: ============== END OF LOAD BALANCING =============== 24910.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24910.3 PRESSURE: 9481000 -240.893 50.2617 -39.2093 50.2623 -18.6731 -47.5718 -39.2083 -47.5734 -341.611 GPRESSURE: 9481000 -235.833 48.5296 -45.1742 120.534 20.8214 -161.932 -43.3629 15.3825 -283.921 PRESSAVG: 9481000 -15.1432 -18.7185 16.6292 -18.7184 19.7788 7.67239 16.6292 7.67242 -4.97312 GPRESSAVG: 9481000 -15.093 -18.5488 16.8566 -19.0976 19.5972 8.26699 16.5942 7.74362 -4.91039 TIMING: 9481000 CPU: 24908.7, 0.00262424/step Wall: 24908.7, 0.00262424/step, 0.378327 hours remaining, 209.652344 MB of memory in use. ENERGY: 9481000 561.9678 1797.4119 1708.0740 118.6740 -211998.4532 17899.2562 0.0000 0.0000 34418.8052 -155494.2642 298.4977 -189913.0694 -155399.2223 298.8401 -200.3926 -166.3106 564005.3325 -0.1125 -0.1354 PRESSURE: 9482000 -5.91476 75.2279 72.43 75.2268 -129.73 -88.7545 72.429 -88.7547 -140.279 GPRESSURE: 9482000 12.4568 105.961 -36.0912 70.8804 -92.5508 -93.3983 48.8453 -141.582 -90.5743 PRESSAVG: 9482000 10.4036 42.685 -1.74309 42.685 -24.6128 -14.8748 -1.74312 -14.8748 14.396 GPRESSAVG: 9482000 10.7516 42.8807 -1.84216 42.6119 -24.799 -14.9432 -1.3946 -14.7729 14.4515 TIMING: 9482000 CPU: 24911.3, 0.00258631/step Wall: 24911.3, 0.00258631/step, 0.372141 hours remaining, 209.796875 MB of memory in use. ENERGY: 9482000 606.4157 1785.2224 1721.6386 89.0321 -212342.7286 18145.0646 0.0000 0.0000 34414.8636 -155580.4916 298.4635 -189995.3552 -155494.7807 298.6192 -91.9746 -56.8895 563029.8591 0.0623 0.1347 PRESSURE: 9483000 -259.134 22.1766 -34.5067 22.1761 -43.1426 -81.4906 -34.5075 -81.4895 -363.374 GPRESSURE: 9483000 -223.735 -56.0092 -27.1742 94.0117 -1.75238 -23.1477 -54.2774 -56.6808 -322.974 PRESSAVG: 9483000 -22.9318 11.4694 -13.1616 11.4695 18.8259 -36.8105 -13.1615 -36.8105 5.12153 GPRESSAVG: 9483000 -23.067 11.5883 -12.8612 11.2392 19.1657 -36.9259 -13.353 -36.8159 5.09697 TIMING: 9483000 CPU: 24913.9, 0.00257917/step Wall: 24913.9, 0.00257917/step, 0.370397 hours remaining, 209.796875 MB of memory in use. ENERGY: 9483000 613.8222 1775.6955 1716.1374 108.4034 -212710.8232 18023.3788 0.0000 0.0000 34484.8793 -155988.5066 299.0708 -190473.3859 -155890.1039 298.2249 -221.8835 -182.8205 561914.5033 0.3385 0.3986 PRESSURE: 9484000 -239.291 -52.5095 -52.5565 -52.508 19.8373 -79.181 -52.5568 -79.1814 -85.1803 GPRESSURE: 9484000 -269.581 -121.997 32.7604 -10.8111 107.636 -43.5724 -116.035 -88.2533 -41.1854 PRESSAVG: 9484000 -35.1777 13.6502 17.9068 13.6502 -1.33066 -40.7209 17.9068 -40.7209 21.374 GPRESSAVG: 9484000 -35.2319 13.3167 17.672 13.9775 -1.29532 -40.5678 17.6863 -40.7603 21.4604 TIMING: 9484000 CPU: 24916.5, 0.00258135/step Wall: 24916.5, 0.00258135/step, 0.369993 hours remaining, 209.796875 MB of memory in use. ENERGY: 9484000 605.2131 1778.5540 1691.3518 113.8776 -212326.5098 18162.0715 0.0000 0.0000 34278.0511 -155697.3908 297.2770 -189975.4419 -155606.3071 298.3244 -101.5446 -67.7102 563504.3940 -5.0448 -5.0223 LDB: ============= START OF LOAD BALANCING ============== 24920.4 LDB: ============== END OF LOAD BALANCING =============== 24920.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24920.4 LDB: ============= START OF LOAD BALANCING ============== 24920.7 LDB: Largest compute 5839 load 0.021537 is 18.0% of average load 0.119743 LDB: Average compute 0.001329 is 1.1% of average load 0.119743 LDB: TIME 24920.7 LOAD: AVG 0.119743 MAX 0.16091 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.047 MB LDB: TIME 24920.7 LOAD: AVG 0.119743 MAX 0.16091 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.121 MB LDB: TIME 24920.7 LOAD: AVG 0.119743 MAX 0.16091 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.121 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24920.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24920.7 PRESSURE: 9485000 -122.177 46.4507 -160.31 46.45 -119.593 28.1518 -160.31 28.1519 49.73 GPRESSURE: 9485000 -60.7164 79.9619 -174.71 2.10437 -163.447 13.0267 -99.0576 51.379 126.188 PRESSAVG: 9485000 -9.28934 -13.9371 18.9938 -13.9372 1.61524 24.0075 18.9938 24.0075 18.8462 GPRESSAVG: 9485000 -9.38819 -13.6725 18.9282 -13.8334 1.49265 23.6978 19.245 24.1419 18.9788 TIMING: 9485000 CPU: 24919.1, 0.00258886/step Wall: 24919.1, 0.00258886/step, 0.370352 hours remaining, 210.535156 MB of memory in use. ENERGY: 9485000 592.4994 1754.7947 1719.2697 94.4106 -212336.7409 18200.3998 0.0000 0.0000 34415.2683 -155560.0985 298.4671 -189975.3668 -155470.1397 298.8705 -64.0134 -32.6584 562528.5554 3.7240 3.6944 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9485000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9485000 WRITING COORDINATES TO RESTART FILE AT STEP 9485000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9485000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9486000 62.7557 117.178 -22.7594 117.178 249.398 -44.2889 -22.7596 -44.2885 348.012 GPRESSURE: 9486000 123.175 118.935 -21.1308 54.3767 253.946 -11.4283 7.99736 -53.6488 372.546 PRESSAVG: 9486000 10.8307 -2.0815 -13.3924 -2.08152 31.2135 -10.0837 -13.3924 -10.0837 -23.5865 GPRESSAVG: 9486000 11.0477 -1.90888 -13.6926 -2.26142 30.9267 -10.0155 -13.1656 -10.0088 -23.4517 TIMING: 9486000 CPU: 24921.7, 0.00267645/step Wall: 24921.7, 0.00267645/step, 0.382138 hours remaining, 210.605469 MB of memory in use. ENERGY: 9486000 577.1965 1798.6818 1691.1839 103.9234 -212617.6627 18547.0015 0.0000 0.0000 34516.6556 -155383.0200 299.3463 -189899.6755 -155290.3131 298.5768 220.0553 249.8893 560156.1946 6.1526 6.1742 PRESSURE: 9487000 -83.7881 68.0214 177.967 68.0211 12.5681 77.5791 177.967 77.58 -23.3323 GPRESSURE: 9487000 -102.659 17.0787 190.287 150.672 79.9162 48.4351 96.9963 4.86587 30.9147 PRESSAVG: 9487000 -21.7572 12.4591 -6.51356 12.4591 36.341 -17.7225 -6.51356 -17.7225 -9.2139 GPRESSAVG: 9487000 -21.6987 12.4463 -6.19701 12.6701 36.831 -17.768 -6.56503 -18.0288 -9.6376 TIMING: 9487000 CPU: 24924.3, 0.00257338/step Wall: 24924.3, 0.00257338/step, 0.366706 hours remaining, 210.605469 MB of memory in use. ENERGY: 9487000 592.9553 1792.9418 1741.2257 111.2616 -212293.9806 18248.7208 0.0000 0.0000 34472.7156 -155334.1599 298.9653 -189806.8755 -155245.5468 299.2814 -31.5175 2.7239 561646.5010 1.7899 1.8316 PRESSURE: 9488000 34.1618 12.7703 -107.242 12.771 -1.40056 10.2813 -107.24 10.2828 11.8176 GPRESSURE: 9488000 111.999 30.1354 -26.9382 38.1146 11.3122 -50.0976 -87.717 22.6828 20.3876 PRESSAVG: 9488000 20.781 0.954232 -0.438339 0.95422 1.09737 -4.73932 -0.438277 -4.73937 -6.37425 GPRESSAVG: 9488000 20.8972 1.13996 -0.626647 0.553239 1.02508 -4.88218 -0.680672 -4.43984 -6.38517 TIMING: 9488000 CPU: 24926.9, 0.00257492/step Wall: 24926.9, 0.00257492/step, 0.366211 hours remaining, 210.605469 MB of memory in use. ENERGY: 9488000 586.1012 1854.5698 1708.7194 104.4979 -212733.5333 18300.4695 0.0000 0.0000 34529.7253 -155649.4502 299.4597 -190179.1755 -155553.4295 298.6193 14.8596 47.8996 560655.3212 5.1680 5.1790 LDB: ============= START OF LOAD BALANCING ============== 24930.8 LDB: ============== END OF LOAD BALANCING =============== 24930.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24930.8 LDB: ============= START OF LOAD BALANCING ============== 24931.1 LDB: Largest compute 5839 load 0.022116 is 18.5% of average load 0.119684 LDB: Average compute 0.001325 is 1.1% of average load 0.119684 LDB: TIME 24931.1 LOAD: AVG 0.119684 MAX 0.162361 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.816 MB LDB: TIME 24931.1 LOAD: AVG 0.119684 MAX 0.162361 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.891 MB LDB: TIME 24931.1 LOAD: AVG 0.119684 MAX 0.162361 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.891 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24931.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24931.1 PRESSURE: 9489000 -249.848 -2.8143 116.808 -2.81381 -190.516 9.95925 116.807 9.9578 119.699 GPRESSURE: 9489000 -188.037 -23.668 95.4771 -14.3828 -169.468 17.1669 108.112 -46.8174 142.935 PRESSAVG: 9489000 6.69688 1.49793 12.0694 1.49793 -10.8708 -4.48691 12.0694 -4.4869 4.77538 GPRESSAVG: 9489000 6.51916 1.20649 12.2235 1.6741 -10.7182 -4.46712 12.275 -4.41487 4.71607 TIMING: 9489000 CPU: 24929.5, 0.00259394/step Wall: 24929.5, 0.00259394/step, 0.368195 hours remaining, 207.355469 MB of memory in use. ENERGY: 9489000 596.9706 1791.2402 1719.5203 98.3704 -212207.6031 18041.7507 0.0000 0.0000 34453.6900 -155506.0610 298.8003 -189959.7509 -155412.2239 298.4050 -106.8883 -71.5232 560542.6941 0.2005 0.1723 PRESSURE: 9490000 -87.274 -13.3966 -89.3811 -13.3969 -159.227 107.337 -89.382 107.335 -369.533 GPRESSURE: 9490000 -50.9419 -41.1622 -83.4216 87.7042 -168.783 24.475 -46.4949 110.745 -291.319 PRESSAVG: 9490000 1.49443 9.1303 -14.6067 9.13033 6.03751 -19.3659 -14.6067 -19.3659 -18.0506 GPRESSAVG: 9490000 1.28119 9.13858 -14.9001 9.30599 5.80911 -19.4503 -14.5145 -18.875 -17.5308 TIMING: 9490000 CPU: 24932.1, 0.0025836/step Wall: 24932.1, 0.0025836/step, 0.366011 hours remaining, 207.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9490000 652.8720 1794.6214 1726.1277 94.5108 -212359.6476 18046.3506 0.0000 0.0000 34510.6509 -155534.5142 299.2943 -190045.1652 -155435.9070 299.3503 -205.3448 -170.3481 562637.1270 -3.5062 -3.4802 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9490000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9490000 WRITING COORDINATES TO RESTART FILE AT STEP 9490000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9490000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9491000 -284.104 -29.3443 59.2702 -29.3443 60.2846 -2.21905 59.2703 -2.21907 -119.137 GPRESSURE: 9491000 -211.656 90.3383 85.6632 22.0828 47.6731 -70.394 15.3128 43.4448 -82.269 PRESSAVG: 9491000 0.606131 14.0166 -3.11841 14.0166 27.0976 3.60769 -3.11841 3.6077 3.0733 GPRESSAVG: 9491000 0.609029 14.1149 -3.15176 13.9385 27.1667 4.12784 -3.12236 3.43121 2.90185 TIMING: 9491000 CPU: 24934.7, 0.0026017/step Wall: 24934.7, 0.0026017/step, 0.367852 hours remaining, 207.558594 MB of memory in use. ENERGY: 9491000 601.4680 1803.1709 1727.7381 103.6963 -212499.0835 18199.9753 0.0000 0.0000 34394.1812 -155668.8537 298.2842 -190063.0349 -155578.2538 299.0368 -114.3186 -82.0840 560544.2392 10.2590 10.2259 PRESSURE: 9492000 -278.809 21.9919 155.782 21.992 -147.082 100.564 155.782 100.564 108.703 GPRESSURE: 9492000 -279.33 -30.8966 128.7 49.3371 -121.579 125.933 244.044 73.056 189.996 PRESSAVG: 9492000 4.74893 -28.5139 6.82382 -28.5139 25.9799 30.4447 6.82382 30.4447 -25.4462 GPRESSAVG: 9492000 4.67115 -28.3788 6.80922 -28.707 25.9553 30.2747 6.64201 30.328 -25.6129 TIMING: 9492000 CPU: 24937.2, 0.00258075/step Wall: 24937.2, 0.00258075/step, 0.364172 hours remaining, 207.558594 MB of memory in use. ENERGY: 9492000 600.9793 1711.8110 1727.6131 101.3659 -212522.5164 18326.8052 0.0000 0.0000 34495.2042 -155558.7378 299.1603 -190053.9420 -155462.7806 298.1564 -105.7290 -70.3044 564251.1093 1.7609 1.6712 LDB: ============= START OF LOAD BALANCING ============== 24941.2 LDB: ============== END OF LOAD BALANCING =============== 24941.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24941.2 LDB: ============= START OF LOAD BALANCING ============== 24941.4 LDB: Largest compute 5839 load 0.020296 is 17.0% of average load 0.119679 LDB: Average compute 0.001328 is 1.1% of average load 0.119679 LDB: TIME 24941.4 LOAD: AVG 0.119679 MAX 0.16179 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 210.641 MB LDB: TIME 24941.4 LOAD: AVG 0.119679 MAX 0.16179 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.707 MB LDB: TIME 24941.4 LOAD: AVG 0.119679 MAX 0.16179 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.707 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24941.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24941.4 PRESSURE: 9493000 -305.756 16.3851 2.46887 16.3855 -214.796 -113.577 2.46958 -113.577 -326.46 GPRESSURE: 9493000 -260.574 37.6662 76.7667 -34.9307 -237.598 -200.194 -29.8462 -27.3356 -237.08 PRESSAVG: 9493000 -3.18372 -10.4362 29.5184 -10.4362 25.2384 3.34407 29.5184 3.34405 -13.0601 GPRESSAVG: 9493000 -3.25904 -10.3815 29.6471 -10.5852 25.175 3.31382 29.6098 3.41438 -13.1424 TIMING: 9493000 CPU: 24939.8, 0.00259632/step Wall: 24939.8, 0.00259632/step, 0.365648 hours remaining, 209.210938 MB of memory in use. ENERGY: 9493000 639.9819 1719.1985 1712.2190 106.5241 -212240.4884 17925.5213 0.0000 0.0000 34367.7749 -155769.2687 298.0552 -190137.0436 -155670.0756 298.6461 -282.3372 -245.0838 562579.0045 2.9982 2.9245 PRESSURE: 9494000 -312.094 -181.248 -113.875 -181.248 -30.7265 -141.885 -113.875 -141.885 -185.172 GPRESSURE: 9494000 -261.943 -265.103 -127.832 -210.445 49.6775 -9.5121 -105.812 -173.528 -213.664 PRESSAVG: 9494000 19.3359 -22.9039 3.54532 -22.9039 23.1605 -0.976777 3.54535 -0.976802 -31.256 GPRESSAVG: 9494000 19.3032 -23.2048 4.10539 -22.3794 23.5191 -0.982364 3.35507 -1.00711 -31.2909 TIMING: 9494000 CPU: 24942.4, 0.00257978/step Wall: 24942.4, 0.00257978/step, 0.362602 hours remaining, 209.281250 MB of memory in use. ENERGY: 9494000 584.7471 1826.7726 1694.8066 97.8989 -212081.6493 18079.7646 0.0000 0.0000 34306.8009 -155490.8586 297.5264 -189797.6595 -155397.7304 298.7487 -175.9975 -141.9765 563744.1360 3.7468 3.8438 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9495000 WRITING COORDINATES TO RESTART FILE AT STEP 9495000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9495000 -217.04 139.204 -79.016 139.203 61.2381 -6.09399 -79.016 -6.0941 -1.53663 GPRESSURE: 9495000 -154.294 128.311 -72.214 112.859 100.752 73.9433 -73.0443 -67.4572 -1.59332 PRESSAVG: 9495000 22.5042 12.6831 -4.46193 12.6831 35.855 -8.03701 -4.46192 -8.03702 -39.6882 GPRESSAVG: 9495000 22.5525 13.0165 -4.89098 12.8232 35.7827 -7.838 -4.09381 -7.87197 -39.5956 TIMING: 9495000 CPU: 24945, 0.00258623/step Wall: 24945, 0.00258623/step, 0.362791 hours remaining, 209.281250 MB of memory in use. ENERGY: 9495000 615.9323 1747.5130 1688.9679 107.8315 -212073.8097 18143.8996 0.0000 0.0000 34541.2410 -155228.4243 299.5596 -189769.6654 -155132.4315 299.2672 -52.4462 -18.3784 561871.7020 6.2236 6.2465 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9495000 WRITING VELOCITIES TO RESTART FILE AT STEP 9495000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9496000 70.5195 5.98374 25.9506 5.98336 17.3265 25.6709 25.9489 25.6709 134.961 GPRESSURE: 9496000 122.442 16.8565 93.7417 12.5576 54.7609 -1.07038 -76.9175 -75.8093 155.174 PRESSAVG: 9496000 -10.5379 -19.4881 -1.73806 -19.488 25.2426 20.4249 -1.73806 20.4249 -36.6119 GPRESSAVG: 9496000 -10.5755 -19.4467 -1.87538 -19.5248 25.4067 20.1608 -1.8276 20.4358 -36.6344 TIMING: 9496000 CPU: 24947.6, 0.00258223/step Wall: 24947.6, 0.00258223/step, 0.361512 hours remaining, 209.281250 MB of memory in use. ENERGY: 9496000 603.5168 1738.5075 1720.2451 89.1781 -212727.0089 18508.0989 0.0000 0.0000 34644.0480 -155423.4146 300.4512 -190067.4626 -155329.1122 298.7407 74.2690 110.7923 560338.7970 -7.3024 -7.2677 LDB: ============= START OF LOAD BALANCING ============== 24951.5 LDB: ============== END OF LOAD BALANCING =============== 24951.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24951.5 LDB: ============= START OF LOAD BALANCING ============== 24951.8 LDB: Largest compute 5839 load 0.021733 is 18.2% of average load 0.119677 LDB: Average compute 0.001331 is 1.1% of average load 0.119677 LDB: TIME 24951.8 LOAD: AVG 0.119677 MAX 0.160403 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 210.371 MB LDB: TIME 24951.8 LOAD: AVG 0.119677 MAX 0.160403 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.391 MB LDB: TIME 24951.8 LOAD: AVG 0.119677 MAX 0.160403 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.391 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24951.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24951.8 PRESSURE: 9497000 -123.172 -133.376 24.0704 -133.375 -192.031 178.422 24.071 178.422 150.41 GPRESSURE: 9497000 -116.038 -168.246 68.9849 -192.128 -139.001 209.048 46.1078 209.577 186.628 PRESSAVG: 9497000 -25.9498 -17.6671 -15.9413 -17.6671 2.94678 -12.2773 -15.9412 -12.2773 23.1774 GPRESSAVG: 9497000 -25.8711 -17.7201 -15.8223 -18.1361 2.9572 -12.1923 -16.2122 -12.618 23.0117 TIMING: 9497000 CPU: 24950.2, 0.00259589/step Wall: 24950.2, 0.00259589/step, 0.362704 hours remaining, 207.304688 MB of memory in use. ENERGY: 9497000 603.9999 1774.4622 1723.3205 89.4402 -212669.6954 18238.3684 0.0000 0.0000 34557.1001 -155683.0041 299.6971 -190240.1042 -155589.7220 298.8911 -54.9311 -22.8037 561697.3659 0.0581 0.0326 PRESSURE: 9498000 -8.52072 0.470616 56.8374 0.469373 103.039 20.8087 56.8378 20.8092 -244.751 GPRESSURE: 9498000 22.0564 -13.6235 86.8392 -5.1044 148.81 64.0483 -58.28 26.9546 -226.452 PRESSAVG: 9498000 -56.6404 -37.075 -8.589 -37.0751 38.7424 -4.56098 -8.58901 -4.56098 16.9928 GPRESSAVG: 9498000 -56.7681 -37.6446 -8.65875 -36.8688 38.6868 -4.13799 -8.76311 -4.54854 17.1773 TIMING: 9498000 CPU: 24952.8, 0.00257588/step Wall: 24952.8, 0.00257588/step, 0.359192 hours remaining, 207.378906 MB of memory in use. ENERGY: 9498000 580.5867 1805.8218 1718.9245 99.7666 -212509.0439 18272.1872 0.0000 0.0000 34273.2097 -155758.5475 297.2350 -190031.7572 -155663.0947 298.0792 -50.0778 -18.5284 562054.9835 -0.3017 -0.3014 PRESSURE: 9499000 -33.8526 -112.87 -65.5992 -112.87 16.9369 68.0411 -65.5991 68.0416 -188.887 GPRESSURE: 9499000 20.8518 -71.7467 -132.278 -61.2899 79.9222 153.97 10.2847 133.06 -200.298 PRESSAVG: 9499000 14.0609 10.9533 24.8841 10.9533 10.6115 14.7925 24.8841 14.7924 -10.4679 GPRESSAVG: 9499000 13.8165 11.0534 24.3113 11.1126 10.5421 15.1123 25.3875 14.6472 -10.4604 TIMING: 9499000 CPU: 24955.3, 0.00258422/step Wall: 24955.3, 0.00258422/step, 0.359638 hours remaining, 207.378906 MB of memory in use. ENERGY: 9499000 608.9568 1808.7238 1722.9857 94.9643 -212370.7227 18086.4736 0.0000 0.0000 34733.0596 -155315.5588 301.2231 -190048.6184 -155216.7020 299.4819 -68.6008 -33.1748 560205.3182 4.7349 4.6328 PRESSURE: 9500000 63.0869 -65.7549 -42.4788 -65.7542 46.7264 -84.5736 -42.4794 -84.5726 -137.1 GPRESSURE: 9500000 139.951 -59.3189 -63.9538 -86.2936 93.6072 -159.778 6.43307 -22.3539 -156.285 PRESSAVG: 9500000 38.4542 4.75119 -21.7174 4.75119 15.9437 -9.44943 -21.7174 -9.44942 -39.7885 GPRESSAVG: 9500000 38.5 4.6123 -21.2925 4.50397 15.9077 -10.2442 -21.5959 -8.82075 -39.7947 TIMING: 9500000 CPU: 24957.9, 0.00258084/step Wall: 24957.9, 0.00258084/step, 0.358449 hours remaining, 207.378906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9500000 601.1903 1797.1336 1723.4513 91.6465 -212460.8215 18399.1788 0.0000 0.0000 34489.5983 -155358.6228 299.1117 -189848.2210 -155267.5669 299.4149 -9.0956 25.7578 561256.1936 4.8698 4.8710 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9500000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9500000 WRITING COORDINATES TO RESTART FILE AT STEP 9500000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9500000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 24962 LDB: ============== END OF LOAD BALANCING =============== 24962 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24962 LDB: ============= START OF LOAD BALANCING ============== 24962.2 LDB: Largest compute 5839 load 0.021821 is 18.2% of average load 0.119808 LDB: Average compute 0.001328 is 1.1% of average load 0.119808 LDB: TIME 24962.2 LOAD: AVG 0.119808 MAX 0.162409 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.902 MB LDB: TIME 24962.2 LOAD: AVG 0.119808 MAX 0.162409 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.902 MB LDB: TIME 24962.2 LOAD: AVG 0.119808 MAX 0.162409 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.902 MB LDB: ============== END OF LOAD BALANCING =============== 24962.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24962.2 PRESSURE: 9501000 171.383 -109.948 -34.4888 -109.949 134.96 27.315 -34.4892 27.3149 -74.2991 GPRESSURE: 9501000 230.079 -129.913 -52.9643 -65.632 175.319 -7.8518 -72.9027 75.252 -65.392 PRESSAVG: 9501000 34.7946 34.4762 -0.256334 34.4762 -28.7466 4.08667 -0.256351 4.08669 -3.03626 GPRESSAVG: 9501000 34.6905 34.5543 -0.340451 34.7813 -28.3463 4.23851 -0.204146 3.58431 -3.04349 TIMING: 9501000 CPU: 24960.6, 0.00270351/step Wall: 24960.6, 0.00270351/step, 0.374737 hours remaining, 207.636719 MB of memory in use. ENERGY: 9501000 567.1654 1764.4423 1719.1696 95.3030 -211955.5553 18190.3293 0.0000 0.0000 34441.5879 -155177.5579 298.6953 -189619.1458 -155082.7705 300.1852 77.3478 113.3354 559973.2984 1.0039 1.1002 PRESSURE: 9502000 -115.001 175.3 -202.882 175.298 -202.225 -144.167 -202.881 -144.167 9.81366 GPRESSURE: 9502000 -86.2572 216.973 -165.836 116.258 -167.982 -108.817 -134.99 -89.7753 46.1272 PRESSAVG: 9502000 -29.5884 -6.08266 8.09603 -6.08267 17.1383 -8.51385 8.09606 -8.51387 33.5448 GPRESSAVG: 9502000 -29.4373 -5.99587 8.23621 -6.32607 16.9624 -8.19252 7.60229 -8.20984 33.7445 TIMING: 9502000 CPU: 24963.2, 0.00258661/step Wall: 24963.2, 0.00258661/step, 0.357814 hours remaining, 207.890625 MB of memory in use. ENERGY: 9502000 637.3263 1789.1838 1698.8143 104.2565 -212276.9636 18097.4391 0.0000 0.0000 34412.6962 -155537.2472 298.4447 -189949.9434 -155441.1257 298.9623 -102.4709 -69.3707 561519.5226 7.0316 7.0899 PRESSURE: 9503000 -53.1036 -28.1956 -93.0177 -28.1961 40.5615 -99.61 -93.0176 -99.6105 -23.3193 GPRESSURE: 9503000 23.9111 -15.2798 -214.021 -139.119 52.4927 -81.4085 63.5499 -115.434 1.87332 PRESSAVG: 9503000 -12.9662 20.8292 -4.29589 20.8292 4.25338 10.7047 -4.29586 10.7046 -3.19164 GPRESSAVG: 9503000 -12.6946 20.6251 -4.45052 20.6951 4.30031 10.2628 -3.67432 10.909 -3.3773 TIMING: 9503000 CPU: 24965.8, 0.00258431/step Wall: 24965.8, 0.00258431/step, 0.356778 hours remaining, 207.890625 MB of memory in use. ENERGY: 9503000 633.9225 1812.3415 1706.4697 99.4473 -212167.0866 18323.8869 0.0000 0.0000 34509.2035 -155081.8153 299.2817 -189591.0188 -154983.2330 299.5243 -11.9538 26.0924 563014.7574 -3.9682 -3.9239 PRESSURE: 9504000 241.513 -27.2517 93.2863 -27.2525 -148.11 -72.9464 93.2852 -72.9459 38.0486 GPRESSURE: 9504000 265.315 -28.0936 46.5834 -26.1509 -90.7549 -128.021 179.13 -111.388 41.1252 PRESSAVG: 9504000 -0.316961 2.42033 7.33933 2.42033 -8.99977 9.69663 7.33932 9.69662 17.9277 GPRESSAVG: 9504000 -0.142572 2.86475 7.3201 2.22183 -9.18174 10.0403 7.25118 9.437 17.6883 TIMING: 9504000 CPU: 24968.4, 0.00258475/step Wall: 24968.4, 0.00258475/step, 0.356122 hours remaining, 207.890625 MB of memory in use. ENERGY: 9504000 608.6391 1800.4065 1717.4687 101.5066 -212420.4527 18508.6358 0.0000 0.0000 34800.6100 -154883.1860 301.8089 -189683.7960 -154787.4808 300.7750 43.8173 71.8953 563265.5866 2.8703 2.7880 LDB: ============= START OF LOAD BALANCING ============== 24972.3 LDB: ============== END OF LOAD BALANCING =============== 24972.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24972.3 LDB: ============= START OF LOAD BALANCING ============== 24972.6 LDB: Largest compute 5839 load 0.021614 is 18.0% of average load 0.119755 LDB: Average compute 0.001331 is 1.1% of average load 0.119755 LDB: TIME 24972.6 LOAD: AVG 0.119755 MAX 0.161961 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.723 MB LDB: TIME 24972.6 LOAD: AVG 0.119755 MAX 0.161961 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.793 MB LDB: TIME 24972.6 LOAD: AVG 0.119755 MAX 0.161961 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.793 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24972.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24972.6 PRESSURE: 9505000 -123.867 -64.4295 -8.07002 -64.4295 -167.124 -29.8103 -8.07018 -29.8094 -299.594 GPRESSURE: 9505000 -83.6262 -88.3046 -64.7388 33.8897 -155.749 -66.1159 27.9506 -10.2562 -255.045 PRESSAVG: 9505000 2.62497 9.71456 17.8758 9.71451 4.40715 4.66091 17.8759 4.66088 -0.301569 GPRESSAVG: 9505000 2.4432 9.48929 17.4942 10.0054 4.58568 5.01671 18.3965 4.34624 -0.228342 TIMING: 9505000 CPU: 24971, 0.00259365/step Wall: 24971, 0.00259365/step, 0.356627 hours remaining, 209.199219 MB of memory in use. ENERGY: 9505000 615.2038 1784.0971 1709.6747 104.4773 -211717.7872 18088.3203 0.0000 0.0000 34445.2810 -154970.7329 298.7273 -189416.0139 -154883.2776 300.3394 -196.8615 -164.8068 564538.0802 2.2435 2.2668 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9505000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9505000 WRITING COORDINATES TO RESTART FILE AT STEP 9505000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9505000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9506000 132.997 -20.9279 60.7913 -20.9279 -56.1412 10.9936 60.7918 10.9932 -255.99 GPRESSURE: 9506000 124.385 -8.35734 4.60131 -36.5213 -23.5483 22.2388 51.8035 -25.3222 -168.798 PRESSAVG: 9506000 15.1238 3.38172 7.28934 3.38173 21.2294 -4.87614 7.28936 -4.87612 -46.5538 GPRESSAVG: 9506000 15.5136 3.20334 7.26858 3.67895 20.8725 -5.25588 6.79191 -4.46175 -46.2391 TIMING: 9506000 CPU: 24973.9, 0.00293912/step Wall: 24973.9, 0.00293912/step, 0.403312 hours remaining, 209.449219 MB of memory in use. ENERGY: 9506000 597.6945 1758.5529 1712.0084 94.4074 -212329.3319 18173.2154 0.0000 0.0000 34727.0650 -155266.3882 301.1711 -189993.4532 -155166.9985 300.3060 -59.7115 -22.6538 560955.1497 -3.4002 -3.2843 PRESSURE: 9507000 -19.0661 32.163 -0.236156 32.1656 263.645 -67.3768 -0.236677 -67.378 349.488 GPRESSURE: 9507000 59.5202 123.833 -23.968 -48.7953 262.634 8.33726 26.7455 -76.5266 378.175 PRESSAVG: 9507000 0.695576 -12.807 1.21069 -12.807 30.83 22.7301 1.21075 22.7301 -16.9756 GPRESSAVG: 9507000 0.315344 -12.3843 1.65421 -13.3153 30.931 23.37 1.21654 21.8766 -17.0446 TIMING: 9507000 CPU: 24976.5, 0.00258068/step Wall: 24976.5, 0.00258068/step, 0.353409 hours remaining, 209.449219 MB of memory in use. ENERGY: 9507000 603.7285 1784.1116 1730.1940 114.3072 -212832.4340 18609.9992 0.0000 0.0000 34537.7932 -155452.3003 299.5297 -189990.0936 -155365.0339 299.6763 198.0224 233.4433 560235.8806 4.8500 4.7339 PRESSURE: 9508000 122.415 54.9978 -78.7793 54.998 -98.7275 -15.5853 -78.7778 -15.5856 -15.6998 GPRESSURE: 9508000 145.331 147.512 -89.0748 -20.5285 -82.5736 -25.171 -64.8504 76.5841 36.778 PRESSAVG: 9508000 0.481492 -31.653 12.9291 -31.6529 16.4335 -14.2005 12.9291 -14.2005 1.6319 GPRESSAVG: 9508000 0.254475 -31.9215 12.557 -31.4921 16.649 -14.501 13.2054 -13.3439 1.70755 TIMING: 9508000 CPU: 24979.1, 0.00258178/step Wall: 24979.1, 0.00258178/step, 0.352843 hours remaining, 209.449219 MB of memory in use. ENERGY: 9508000 609.1932 1759.7906 1707.8220 106.4067 -212391.9960 18271.5323 0.0000 0.0000 34671.9974 -155265.2538 300.6935 -189937.2512 -155158.4162 299.4310 2.6625 33.1784 561431.7275 6.1823 6.2037 LDB: ============= START OF LOAD BALANCING ============== 24983 LDB: ============== END OF LOAD BALANCING =============== 24983 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24983 LDB: ============= START OF LOAD BALANCING ============== 24983.3 LDB: Largest compute 5840 load 0.020505 is 17.1% of average load 0.119744 LDB: Average compute 0.001330 is 1.1% of average load 0.119744 LDB: TIME 24983.3 LOAD: AVG 0.119744 MAX 0.161335 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.043 MB LDB: TIME 24983.3 LOAD: AVG 0.119744 MAX 0.161335 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.047 MB LDB: TIME 24983.3 LOAD: AVG 0.119744 MAX 0.161335 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.047 MB LDB: ============== END OF LOAD BALANCING =============== 24983.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24983.3 PRESSURE: 9509000 196.013 14.3724 55.5929 14.3731 -17.1204 -236.045 55.5926 -236.044 -8.40426 GPRESSURE: 9509000 151.948 47.4299 61.9286 39.3537 72.011 -189.253 13.7506 -145.742 46.5914 PRESSAVG: 9509000 -17.4725 -14.114 31.441 -14.114 15.7746 -19.6413 31.441 -19.6413 23.2798 GPRESSAVG: 9509000 -17.0994 -14.3387 31.9853 -14.0657 15.6072 -19.9782 31.3662 -19.5776 22.9673 TIMING: 9509000 CPU: 24981.7, 0.00259899/step Wall: 24981.7, 0.00259899/step, 0.354473 hours remaining, 208.554688 MB of memory in use. ENERGY: 9509000 612.2716 1848.3263 1675.2568 91.3891 -212597.7781 18437.6945 0.0000 0.0000 34426.5972 -155506.2426 298.5653 -189932.8398 -155413.1645 299.2512 56.8293 90.1836 562545.2166 7.1939 7.1584 PRESSURE: 9510000 -505.915 105.407 -132.216 105.406 221.341 -169.7 -132.217 -169.701 242.726 GPRESSURE: 9510000 -432.319 114.907 -70.417 94.3836 220.869 -133.561 -140.095 -147.7 257.488 PRESSAVG: 9510000 21.6931 1.94849 18.1652 1.94848 0.779428 -1.64066 18.1652 -1.64066 -28.3125 GPRESSAVG: 9510000 21.6456 2.03649 17.4763 2.35076 0.595906 -1.60003 18.4483 -2.10696 -28.1639 TIMING: 9510000 CPU: 24984.3, 0.00258985/step Wall: 24984.3, 0.00258985/step, 0.352508 hours remaining, 208.832031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9510000 612.1204 1795.3238 1712.0341 96.5485 -212467.5669 18235.8403 0.0000 0.0000 34513.6237 -155502.0761 299.3200 -190015.6998 -155406.2200 298.7487 -13.9491 15.3462 561197.3374 -1.9467 -1.9741 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9510000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9510000 WRITING COORDINATES TO RESTART FILE AT STEP 9510000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9510000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9511000 -5.43845 176.529 59.5875 176.53 92.2611 -77.6159 59.588 -77.615 -25.2659 GPRESSURE: 9511000 23.6454 81.7911 -24.0679 246.35 165.48 -137.746 64.763 59.176 -24.3574 PRESSAVG: 9511000 -52.847 25.4051 -31.5046 25.4051 22.2377 46.8845 -31.5046 46.8845 13.7226 GPRESSAVG: 9511000 -53.0589 25.182 -31.8095 25.2134 22.6099 47.094 -31.6352 47.2134 13.4975 TIMING: 9511000 CPU: 24986.9, 0.00260532/step Wall: 24986.9, 0.00260532/step, 0.35389 hours remaining, 208.832031 MB of memory in use. ENERGY: 9511000 609.9324 1800.7933 1705.0357 93.1978 -212112.0228 18281.8779 0.0000 0.0000 34409.8126 -155211.3730 298.4197 -189621.1856 -155125.3768 298.7315 20.5189 54.9225 560502.6573 -5.6289 -5.6505 PRESSURE: 9512000 -373.477 43.0403 21.4471 43.0405 -216.771 -41.1919 21.4469 -41.1927 -184.863 GPRESSURE: 9512000 -376.893 29.9307 32.6835 -7.2513 -130.918 -87.775 61.4462 -23.3103 -174.727 PRESSAVG: 9512000 -47.1154 11.0347 3.62669 11.0347 27.8126 -5.20417 3.62667 -5.2041 19.2518 GPRESSAVG: 9512000 -46.7784 11.2705 3.94268 11.2753 27.6814 -5.70564 3.82773 -5.06231 19.4231 TIMING: 9512000 CPU: 24989.4, 0.00257262/step Wall: 24989.4, 0.00257262/step, 0.348733 hours remaining, 208.832031 MB of memory in use. ENERGY: 9512000 612.7003 1794.9093 1724.8913 97.6802 -211836.0278 17839.5758 0.0000 0.0000 34487.4305 -155278.8404 299.0929 -189766.2709 -155182.7504 299.7144 -258.3701 -227.5129 562252.7151 -0.0170 0.1087 LDB: ============= START OF LOAD BALANCING ============== 24993.4 LDB: ============== END OF LOAD BALANCING =============== 24993.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24993.4 LDB: ============= START OF LOAD BALANCING ============== 24993.6 LDB: Largest compute 5839 load 0.021249 is 17.8% of average load 0.119676 LDB: Average compute 0.001332 is 1.1% of average load 0.119676 LDB: TIME 24993.6 LOAD: AVG 0.119676 MAX 0.160656 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.066 MB LDB: TIME 24993.6 LOAD: AVG 0.119676 MAX 0.160656 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.27 MB LDB: TIME 24993.6 LOAD: AVG 0.119676 MAX 0.160656 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.27 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 24993.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24993.6 PRESSURE: 9513000 -138.692 11.3681 -36.9345 11.3675 -55.6516 -40.2929 -36.9353 -40.2922 -129.121 GPRESSURE: 9513000 -106.815 -16.8636 -43.5824 25.6472 -0.928669 -63.8061 4.47431 -52.6585 -108.694 PRESSAVG: 9513000 5.1118 -24.8487 8.23688 -24.8486 -4.66455 5.27132 8.23686 5.27136 5.82153 GPRESSAVG: 9513000 5.1274 -25.0202 8.37677 -24.9808 -4.59291 5.42752 7.79258 5.20568 5.74755 TIMING: 9513000 CPU: 24992, 0.00258707/step Wall: 24992, 0.00258707/step, 0.349974 hours remaining, 209.359375 MB of memory in use. ENERGY: 9513000 616.3258 1768.5132 1697.1714 99.8936 -212333.4486 18042.2167 0.0000 0.0000 34676.3912 -155432.9367 300.7316 -190109.3278 -155334.4799 299.7180 -107.8218 -72.1459 561648.7601 2.0896 2.0940 PRESSURE: 9514000 -29.1764 -23.7764 16.8202 -23.7758 -167.964 -133.354 16.8197 -133.355 -103.222 GPRESSURE: 9514000 5.62789 -63.7624 -23.5351 -58.4774 -140.494 -142.971 29.4534 -46.9931 -66.4906 PRESSAVG: 9514000 13.9997 -7.90494 -4.41537 -7.90494 10.5198 2.03198 -4.41539 2.03196 -14.9978 GPRESSAVG: 9514000 13.9566 -7.60747 -4.35023 -7.61132 10.4766 2.18832 -4.18912 2.30258 -14.975 TIMING: 9514000 CPU: 24994.6, 0.00257924/step Wall: 24994.6, 0.00257924/step, 0.348198 hours remaining, 209.562500 MB of memory in use. ENERGY: 9514000 620.7388 1805.7798 1693.0672 102.2227 -212246.0681 18014.2775 0.0000 0.0000 34330.1804 -155679.8017 297.7291 -190009.9820 -155581.9575 299.0595 -100.1208 -67.1189 561219.6423 3.1739 3.1527 PRESSURE: 9515000 31.1974 115.298 -7.13956 115.299 -6.76604 69.804 -7.13882 69.8043 -155.553 GPRESSURE: 9515000 99.7271 112.98 -62.4715 94.7579 23.1476 120.827 25.6556 43.1777 -145.401 PRESSAVG: 9515000 3.35726 31.782 -13.5809 31.782 -19.5928 15.7892 -13.5809 15.7892 18.3557 GPRESSAVG: 9515000 3.44133 31.6333 -13.1642 31.5549 -19.8055 15.8726 -14.1347 15.1899 18.5439 TIMING: 9515000 CPU: 24997.2, 0.00257391/step Wall: 24997.2, 0.00257391/step, 0.346763 hours remaining, 209.562500 MB of memory in use. ENERGY: 9515000 611.9884 1814.2927 1700.6645 107.2242 -212295.3338 18358.4862 0.0000 0.0000 34382.7862 -155319.8917 298.1854 -189702.6778 -155226.5469 299.0624 -43.7072 -7.5089 562994.9141 0.7067 0.7266 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9515000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9515000 WRITING COORDINATES TO RESTART FILE AT STEP 9515000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9515000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9516000 -215.71 61.671 -53.9431 61.67 -97.7166 -51.2857 -53.9423 -51.2857 -276.315 GPRESSURE: 9516000 -182.66 55.5004 -50.0653 24.6684 -71.1985 -5.18841 17.4285 -16.1033 -240.226 PRESSAVG: 9516000 -1.2359 1.63357 19.4346 1.63358 -13.5541 10.673 19.4346 10.673 12.0103 GPRESSAVG: 9516000 -1.38887 2.06431 18.8523 1.54681 -13.4605 10.419 19.6561 11.1038 11.9911 TIMING: 9516000 CPU: 25000.2, 0.00297877/step Wall: 25000.2, 0.00297877/step, 0.40048 hours remaining, 209.562500 MB of memory in use. ENERGY: 9516000 617.6532 1779.5381 1706.1256 92.6056 -211932.2985 18039.6641 0.0000 0.0000 34549.1170 -155147.5949 299.6279 -189696.7119 -155050.3413 299.5965 -196.5805 -164.6947 564683.3046 -0.9266 -0.9528 LDB: ============= START OF LOAD BALANCING ============== 25004.1 LDB: ============== END OF LOAD BALANCING =============== 25004.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25004.1 LDB: ============= START OF LOAD BALANCING ============== 25004.4 LDB: Largest compute 5839 load 0.021185 is 17.7% of average load 0.119712 LDB: Average compute 0.001333 is 1.1% of average load 0.119712 LDB: TIME 25004.4 LOAD: AVG 0.119712 MAX 0.160826 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.047 MB LDB: TIME 25004.4 LOAD: AVG 0.119712 MAX 0.160826 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.074 MB LDB: TIME 25004.4 LOAD: AVG 0.119712 MAX 0.160826 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.074 MB LDB: ============== END OF LOAD BALANCING =============== 25004.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25004.4 PRESSURE: 9517000 -202.786 -186.457 118.756 -186.457 -232.021 77.1144 118.755 77.1142 -65.8507 GPRESSURE: 9517000 -192.417 -253.418 143.693 -114.936 -188.617 67.8886 73.9417 88.7953 -18.4688 PRESSAVG: 9517000 -23.7292 -22.0965 5.21838 -22.0965 30.4387 -5.31705 5.2184 -5.31704 -3.71272 GPRESSAVG: 9517000 -23.6807 -21.9704 5.38057 -22.0506 30.5491 -5.07341 5.69526 -5.59029 -3.83929 TIMING: 9517000 CPU: 25002.8, 0.00259112/step Wall: 25002.8, 0.00259112/step, 0.347642 hours remaining, 208.714844 MB of memory in use. ENERGY: 9517000 593.5521 1829.7785 1692.8127 115.1528 -211854.6710 17913.6281 0.0000 0.0000 34615.6036 -155094.1431 300.2045 -189709.7468 -155000.5547 300.2700 -166.8859 -133.1676 560994.3881 0.9989 1.0097 PRESSURE: 9518000 125.742 -28.2835 68.7885 -28.2847 -17.4408 73.6126 68.7886 73.6122 -81.185 GPRESSURE: 9518000 246.74 100.43 58.1738 -108.004 -23.49 18.2191 70.7573 85.082 -98.4562 PRESSAVG: 9518000 11.0944 -36.1875 -5.64582 -36.1875 -4.02451 25.8698 -5.64582 25.8698 -7.60344 GPRESSAVG: 9518000 10.9518 -36.1483 -5.83291 -36.1209 -3.91149 25.8046 -5.5988 26.2427 -7.6119 TIMING: 9518000 CPU: 25005.3, 0.00256661/step Wall: 25005.3, 0.00256661/step, 0.343641 hours remaining, 208.929688 MB of memory in use. ENERGY: 9518000 623.6193 1814.7727 1724.2430 98.5730 -212412.5587 18412.7126 0.0000 0.0000 34460.0116 -155278.6265 298.8551 -189738.6380 -155185.0501 300.1769 9.0387 41.5981 561911.6352 -0.1778 -0.1905 PRESSURE: 9519000 97.9911 -31.6076 121.749 -31.606 -133.8 49.4718 121.75 49.4721 -481.453 GPRESSURE: 9519000 136.788 -24.169 115.52 35.151 -155.465 -27.6992 96.0618 46.8667 -397.328 PRESSAVG: 9519000 29.7589 -21.2602 -29.4508 -21.2602 -20.497 19.0083 -29.4508 19.0084 -11.1158 GPRESSAVG: 9519000 29.7846 -21.3322 -29.1295 -20.9575 -20.6687 19.353 -29.8859 18.7208 -10.765 TIMING: 9519000 CPU: 25007.9, 0.00257244/step Wall: 25007.9, 0.00257244/step, 0.343706 hours remaining, 208.929688 MB of memory in use. ENERGY: 9519000 637.4118 1821.7388 1706.9330 88.1991 -212339.9957 18036.4269 0.0000 0.0000 34668.4490 -155380.8370 300.6628 -190049.2860 -155287.3432 299.1479 -172.4207 -138.6681 561532.4622 -0.6180 -0.5497 PRESSURE: 9520000 -16.4476 25.0409 12.5226 25.04 129.999 -132.412 12.5219 -132.411 -59.772 GPRESSURE: 9520000 39.9902 -56.4889 -21.2859 59.3268 179.289 -235.479 40.501 -114.716 -68.4786 PRESSAVG: 9520000 12.728 -18.7785 10.958 -18.7785 -11.0404 -23.1791 10.958 -23.1792 -1.33919 GPRESSAVG: 9520000 12.9906 -18.7126 10.6127 -19.5656 -11.0731 -23.0061 11.4864 -23.1612 -1.48798 TIMING: 9520000 CPU: 25010.5, 0.00257637/step Wall: 25010.5, 0.00257637/step, 0.343516 hours remaining, 208.929688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9520000 586.3949 1797.4163 1702.8115 104.2201 -212757.9064 18392.4505 0.0000 0.0000 34460.4625 -155714.1507 298.8590 -190174.6132 -155619.2351 298.8515 17.9266 50.2670 561019.9221 0.1161 0.1432 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9520000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9520000 WRITING COORDINATES TO RESTART FILE AT STEP 9520000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9520000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 25014.4 LDB: ============== END OF LOAD BALANCING =============== 25014.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25014.4 LDB: ============= START OF LOAD BALANCING ============== 25014.7 LDB: Largest compute 5839 load 0.022054 is 18.4% of average load 0.119719 LDB: Average compute 0.001334 is 1.1% of average load 0.119719 LDB: TIME 25014.7 LOAD: AVG 0.119719 MAX 0.16224 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.125 MB LDB: TIME 25014.7 LOAD: AVG 0.119719 MAX 0.16224 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.145 MB LDB: TIME 25014.7 LOAD: AVG 0.119719 MAX 0.16224 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.145 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25014.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25014.7 PRESSURE: 9521000 -356.639 -51.0442 212.093 -51.0441 -79.0584 -74.1387 212.093 -74.1384 165.835 GPRESSURE: 9521000 -365.731 -5.4962 196.304 -33.4832 -7.622 -75.699 200.169 -105.959 195.864 PRESSAVG: 9521000 19.9469 -17.3187 -17.2971 -17.3187 -19.8156 -24.4159 -17.2971 -24.4159 -9.94757 GPRESSAVG: 9521000 19.9157 -17.2612 -17.3501 -17.0422 -19.8759 -24.6907 -17.7899 -24.0663 -9.83485 TIMING: 9521000 CPU: 25013.1, 0.00262013/step Wall: 25013.1, 0.00262013/step, 0.348623 hours remaining, 207.808594 MB of memory in use. ENERGY: 9521000 623.5367 1809.5322 1696.0419 106.2154 -212314.6102 18099.3212 0.0000 0.0000 34242.0785 -155737.8843 296.9651 -189979.9628 -155636.3192 298.0087 -89.9542 -59.1629 562474.3744 -3.2721 -3.2650 PRESSURE: 9522000 -111.342 81.8281 165.019 81.828 -22.5334 -131.927 165.018 -131.926 -131.167 GPRESSURE: 9522000 -119.509 26.4774 121.782 143.385 14.5203 -127.453 191.865 -64.7339 -58.7479 PRESSAVG: 9522000 -25.2768 11.1732 23.5437 11.1732 20.8246 -24.1183 23.5437 -24.1183 9.15376 GPRESSAVG: 9522000 -25.789 10.9286 23.9948 11.4392 21.0965 -24.1689 23.7008 -23.6633 9.32493 TIMING: 9522000 CPU: 25015.7, 0.00257463/step Wall: 25015.7, 0.00257463/step, 0.341854 hours remaining, 208.054688 MB of memory in use. ENERGY: 9522000 614.8793 1882.8068 1709.8871 96.4446 -212489.6990 18269.5679 0.0000 0.0000 34244.9174 -155671.1959 296.9897 -189916.1133 -155585.4646 298.1401 -88.3477 -54.5789 562273.5514 1.5672 1.5442 PRESSURE: 9523000 -415.927 27.1303 180.102 27.1305 -55.1582 -132.273 180.101 -132.272 92.437 GPRESSURE: 9523000 -394.997 3.99906 241.861 53.6697 -35.1588 -152.21 166.249 -138.581 149.36 PRESSAVG: 9523000 -8.6292 8.40627 3.07099 8.40626 27.7176 3.84667 3.07095 3.84671 -3.81714 GPRESSAVG: 9523000 -8.39074 8.29268 3.16531 8.24829 27.7124 3.95105 3.01348 3.54425 -4.10741 TIMING: 9523000 CPU: 25018.2, 0.00257791/step Wall: 25018.2, 0.00257791/step, 0.341573 hours remaining, 208.054688 MB of memory in use. ENERGY: 9523000 636.3781 1840.7173 1694.5971 105.4798 -212409.5572 18232.4633 0.0000 0.0000 34519.1335 -155380.7883 299.3678 -189899.9217 -155283.5503 299.0054 -126.2162 -93.5986 562929.8602 5.0904 5.0714 PRESSURE: 9524000 26.4936 -158.841 66.54 -158.84 -93.7453 -2.39304 66.5399 -2.39308 107.758 GPRESSURE: 9524000 78.926 -143.325 0.466981 -155.506 -39.1211 5.23803 42.0425 -99.3101 105.161 PRESSAVG: 9524000 -7.43987 17.5337 -3.65466 17.5337 26.4306 -8.35042 -3.65466 -8.35043 -14.4455 GPRESSAVG: 9524000 -7.43896 18.1487 -4.13988 17.3157 26.5736 -7.93175 -3.62148 -8.46315 -14.1313 TIMING: 9524000 CPU: 25020.8, 0.00258073/step Wall: 25020.8, 0.00258073/step, 0.34123 hours remaining, 208.054688 MB of memory in use. ENERGY: 9524000 576.4397 1797.6173 1719.6655 98.8345 -212490.6044 18412.2892 0.0000 0.0000 34471.7045 -155414.0537 298.9565 -189885.7582 -155322.6529 299.0797 13.5022 48.3220 563203.4977 1.5151 1.6678 LDB: ============= START OF LOAD BALANCING ============== 25024.8 LDB: ============== END OF LOAD BALANCING =============== 25024.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25024.8 LDB: ============= START OF LOAD BALANCING ============== 25025 LDB: Largest compute 5839 load 0.022909 is 19.1% of average load 0.119699 LDB: Average compute 0.001330 is 1.1% of average load 0.119699 LDB: TIME 25025 LOAD: AVG 0.119699 MAX 0.163865 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.297 MB LDB: TIME 25025 LOAD: AVG 0.119699 MAX 0.163865 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.375 MB LDB: TIME 25025 LOAD: AVG 0.119699 MAX 0.163865 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.375 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25025 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25025 PRESSURE: 9525000 174.327 -104.463 8.82093 -104.463 -211.231 -187.033 8.82012 -187.034 -132.696 GPRESSURE: 9525000 177.285 -88.7125 40.3996 -106.879 -142.724 -188.623 6.19513 -115.322 -106.17 PRESSAVG: 9525000 10.3748 -16.0775 -17.774 -16.0776 6.17894 -3.16533 -17.774 -3.16533 -5.25616 GPRESSAVG: 9525000 10.6541 -16.191 -18.0375 -16.0018 6.14037 -3.32254 -17.46 -2.77627 -5.51778 TIMING: 9525000 CPU: 25023.4, 0.00259637/step Wall: 25023.4, 0.00259637/step, 0.342577 hours remaining, 207.101562 MB of memory in use. ENERGY: 9525000 640.6802 1822.7015 1717.7265 98.6845 -211984.3024 18002.4777 0.0000 0.0000 34347.6931 -155354.3390 297.8810 -189702.0321 -155262.1669 299.3393 -56.5335 -23.8695 559701.8950 3.7659 3.7589 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9525000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9525000 WRITING COORDINATES TO RESTART FILE AT STEP 9525000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9525000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9526000 -192.982 78.6466 -28.2807 78.6472 -370.856 -35.2776 -28.2808 -35.2784 -145.851 GPRESSURE: 9526000 -168.342 119.828 30.1527 45.3974 -326.512 -82.4831 -99.1967 14.7444 -108.831 PRESSAVG: 9526000 -4.97486 -18.0615 12.6951 -18.0615 -8.95169 30.2941 12.6951 30.2942 11.2899 GPRESSAVG: 9526000 -4.80701 -17.8348 13.1612 -17.8 -9.08955 30.3963 12.5432 29.9139 11.2136 TIMING: 9526000 CPU: 25026, 0.00259764/step Wall: 25026, 0.00259764/step, 0.342023 hours remaining, 207.101562 MB of memory in use. ENERGY: 9526000 643.0386 1763.4543 1695.9788 91.7459 -212117.6296 18042.4017 0.0000 0.0000 34407.5405 -155473.4697 298.4000 -189881.0102 -155379.7647 299.5670 -236.5630 -201.2285 562920.3883 -0.8789 -0.8943 PRESSURE: 9527000 36.1754 -198.181 -55.53 -198.18 139.761 -64.5744 -55.5306 -64.5749 253.418 GPRESSURE: 9527000 135.798 -169.359 -83.8193 -152.309 100.948 43.714 -116.837 -21.07 294.96 PRESSAVG: 9527000 35.1451 -12.2664 -4.13114 -12.2664 -45.6876 24.7084 -4.1312 24.7083 17.3632 GPRESSAVG: 9527000 34.8645 -12.336 -4.56223 -11.9313 -45.5442 24.8648 -4.21158 24.8451 17.4867 TIMING: 9527000 CPU: 25028.6, 0.00258179/step Wall: 25028.6, 0.00258179/step, 0.339218 hours remaining, 207.101562 MB of memory in use. ENERGY: 9527000 591.7593 1826.3229 1728.2869 103.8331 -212564.4196 18435.7296 0.0000 0.0000 34609.1752 -155269.3127 300.1487 -189878.4879 -155175.1732 299.4511 143.1182 177.2356 559322.2895 2.2736 2.2690 PRESSURE: 9528000 74.9205 -134.171 12.5264 -134.171 42.5251 -28.5996 12.5256 -28.602 -144.694 GPRESSURE: 9528000 143.06 -139.071 49.9093 -105.485 78.1835 -40.1608 -62.0528 -12.858 -147.467 PRESSAVG: 9528000 23.4262 9.60153 15.5433 9.60154 11.9303 19.771 15.5433 19.7709 -27.9858 GPRESSAVG: 9528000 23.6589 9.7504 16.137 9.57472 11.8892 20.0625 15.4348 19.5517 -27.7957 TIMING: 9528000 CPU: 25031.2, 0.00257541/step Wall: 25031.2, 0.00257541/step, 0.337665 hours remaining, 207.101562 MB of memory in use. ENERGY: 9528000 607.8337 1821.6381 1693.8691 105.8128 -211999.3785 18172.0480 0.0000 0.0000 34527.0839 -155071.0929 299.4368 -189598.1768 -154970.2041 299.6510 -9.0828 24.5921 562181.6711 2.4569 2.5841 LDB: ============= START OF LOAD BALANCING ============== 25035.1 LDB: ============== END OF LOAD BALANCING =============== 25035.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25035.1 LDB: ============= START OF LOAD BALANCING ============== 25035.4 LDB: Largest compute 5839 load 0.021123 is 17.6% of average load 0.119784 LDB: Average compute 0.001328 is 1.1% of average load 0.119784 LDB: TIME 25035.4 LOAD: AVG 0.119784 MAX 0.163098 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.664 MB LDB: TIME 25035.4 LOAD: AVG 0.119784 MAX 0.163098 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.668 MB LDB: TIME 25035.4 LOAD: AVG 0.119784 MAX 0.163098 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.668 MB LDB: ============== END OF LOAD BALANCING =============== 25035.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25035.4 PRESSURE: 9529000 -219.47 84.2502 -33.5194 84.2506 135.093 225.943 -33.5204 225.943 -115.751 GPRESSURE: 9529000 -203.953 92.0304 5.24784 51.8557 165.665 175.389 -145.858 230.375 -53.3534 PRESSAVG: 9529000 3.51888 -5.53469 -10.4224 -5.53472 -7.40474 25.5854 -10.4224 25.5855 -3.14037 GPRESSAVG: 9529000 3.3914 -5.26767 -10.8442 -5.59772 -7.4439 25.3476 -10.1177 25.8168 -2.89891 TIMING: 9529000 CPU: 25033.8, 0.00258641/step Wall: 25033.8, 0.00258641/step, 0.338389 hours remaining, 206.878906 MB of memory in use. ENERGY: 9529000 576.5637 1762.5537 1729.9043 99.4799 -211934.3841 18112.5154 0.0000 0.0000 34590.1123 -155063.2549 299.9834 -189653.3672 -154964.0672 299.3445 -66.7090 -30.5474 564244.1657 -2.3421 -2.3171 PRESSURE: 9530000 -300.877 -24.6328 -79.2108 -24.6319 29.7507 49.1279 -79.2121 49.1263 -36.1752 GPRESSURE: 9530000 -275.182 4.93837 -160.812 -36.6081 51.3961 1.0418 -69.1116 -12.2403 8.22717 PRESSAVG: 9530000 12.2974 5.72912 9.84751 5.72912 0.215325 5.15207 9.84752 5.15201 -24.1857 GPRESSAVG: 9530000 12.7054 5.48047 9.89489 5.6605 -0.168944 5.17216 9.62752 5.01243 -24.3997 TIMING: 9530000 CPU: 25036.3, 0.0025782/step Wall: 25036.3, 0.0025782/step, 0.336599 hours remaining, 207.082031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9530000 577.0861 1812.9067 1701.0880 110.3126 -212292.6798 18065.7347 0.0000 0.0000 34551.6924 -155473.8592 299.6502 -190025.5516 -155378.2428 299.8675 -102.4338 -71.8528 562200.5729 -3.8910 -3.9544 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9530000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9530000 WRITING COORDINATES TO RESTART FILE AT STEP 9530000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9530000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9531000 -149.748 -79.4463 86.4104 -79.4456 -231.255 -173.235 86.4103 -173.237 -74.9252 GPRESSURE: 9531000 -140.276 -34.596 79.2808 -106.962 -222.881 -140.999 48.5978 -203.987 -6.47366 PRESSAVG: 9531000 -6.24375 29.9515 7.28712 29.9516 13.536 7.65061 7.28709 7.65061 -24.5532 GPRESSAVG: 9531000 -6.55237 30.0106 7.11134 29.8394 13.8058 7.4745 7.3073 7.84571 -24.3687 TIMING: 9531000 CPU: 25039.1, 0.00273559/step Wall: 25039.1, 0.00273559/step, 0.356387 hours remaining, 207.082031 MB of memory in use. ENERGY: 9531000 623.1020 1851.9921 1731.4171 95.5655 -212374.2952 18178.2615 0.0000 0.0000 34356.4933 -155537.4638 297.9573 -189893.9571 -155452.0757 299.4642 -151.9761 -123.2102 561378.7469 -5.7536 -5.7051 PRESSURE: 9532000 -84.8734 70.3943 137.178 70.3953 28.3065 -77.2135 137.178 -77.214 123.716 GPRESSURE: 9532000 -4.88064 127.143 152.282 -51.3245 65.0116 -102.622 107.083 -18.0173 90.1568 PRESSAVG: 9532000 -16.0833 -19.8719 9.67725 -19.8719 30.1865 7.45054 9.67727 7.45052 16.5112 GPRESSAVG: 9532000 -16.1875 -19.6276 9.86729 -20.0594 30.1486 7.76887 9.54221 7.38927 16.5932 TIMING: 9532000 CPU: 25041.6, 0.00257382/step Wall: 25041.6, 0.00257382/step, 0.334596 hours remaining, 207.082031 MB of memory in use. ENERGY: 9532000 606.4576 1792.2775 1715.7359 112.7727 -212675.0378 18353.0691 0.0000 0.0000 34600.8187 -155493.9064 300.0762 -190094.7251 -155397.0186 299.1434 22.3832 50.0959 560773.1215 10.2048 10.1848 LDB: ============= START OF LOAD BALANCING ============== 25045.6 LDB: ============== END OF LOAD BALANCING =============== 25045.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25045.6 LDB: ============= START OF LOAD BALANCING ============== 25045.8 LDB: Largest compute 5839 load 0.020511 is 17.1% of average load 0.119689 LDB: Average compute 0.001329 is 1.1% of average load 0.119689 LDB: TIME 25045.8 LOAD: AVG 0.119689 MAX 0.163481 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.328 MB LDB: TIME 25045.8 LOAD: AVG 0.119689 MAX 0.163481 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.328 MB LDB: TIME 25045.8 LOAD: AVG 0.119689 MAX 0.163481 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.328 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25045.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25045.8 PRESSURE: 9533000 -261.45 -178.289 1.68018 -178.288 -242.371 -5.09474 1.67948 -5.09398 -108.23 GPRESSURE: 9533000 -227.661 -173.53 -42.9449 -79.1396 -239.22 26.6171 -18.7435 -115.377 -39.1366 PRESSAVG: 9533000 9.6994 -4.59063 0.719387 -4.59065 -14.7807 40.7734 0.719374 40.7734 6.15518 GPRESSAVG: 9533000 9.78231 -5.11415 0.617341 -4.51275 -14.5855 40.7572 1.09086 40.7019 6.00937 TIMING: 9533000 CPU: 25044.2, 0.00259647/step Wall: 25044.2, 0.00259647/step, 0.33682 hours remaining, 209.667969 MB of memory in use. ENERGY: 9533000 649.8393 1781.2085 1723.2299 88.7441 -212419.4498 18173.3165 0.0000 0.0000 34536.9026 -155466.2088 299.5219 -190003.1114 -155378.1285 299.3609 -204.0171 -168.6725 563308.1056 0.3580 0.4021 PRESSURE: 9534000 253.262 -164.292 32.6566 -164.294 -26.6027 223.925 32.6572 223.925 -115.985 GPRESSURE: 9534000 245.244 -149.413 32.3599 -161.488 4.97644 178.482 64.5968 215.302 -49.9218 PRESSAVG: 9534000 3.13648 6.55914 -18.5232 6.55911 4.42819 -4.51731 -18.5232 -4.51736 -24.2127 GPRESSAVG: 9534000 3.17212 6.79438 -18.5935 6.72926 4.28579 -3.98699 -18.5085 -4.36123 -24.0596 TIMING: 9534000 CPU: 25046.8, 0.0025822/step Wall: 25046.8, 0.0025822/step, 0.334252 hours remaining, 209.738281 MB of memory in use. ENERGY: 9534000 608.5107 1851.7030 1729.6971 102.2067 -212611.6069 18377.5252 0.0000 0.0000 34442.9274 -155499.0368 298.7069 -189941.9642 -155408.8249 299.1943 36.8917 66.7660 560830.5999 -5.5493 -5.5339 PRESSURE: 9535000 -303.783 121.689 -116.256 121.689 -48.3547 -192.739 -116.255 -192.74 -143.965 GPRESSURE: 9535000 -201.121 127.914 -162.553 70.3658 -66.5897 -207.094 -100.906 -157.954 -114.925 PRESSAVG: 9535000 -9.22662 -0.0325783 -13.7514 -0.0325942 -0.156578 24.7502 -13.7514 24.7502 5.47718 GPRESSAVG: 9535000 -9.16799 0.114253 -13.673 -0.580022 -0.31904 24.2087 -14.1416 24.796 5.67195 TIMING: 9535000 CPU: 25049.4, 0.00257988/step Wall: 25049.4, 0.00257988/step, 0.333235 hours remaining, 209.738281 MB of memory in use. ENERGY: 9535000 625.1218 1717.2456 1731.6685 103.1960 -212070.1639 17989.0387 0.0000 0.0000 34204.5794 -155699.3139 296.6399 -189903.8933 -155603.3331 298.4885 -165.3674 -127.5450 561718.0296 -1.3020 -1.2717 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9535000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9535000 WRITING COORDINATES TO RESTART FILE AT STEP 9535000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9535000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9536000 -118.777 88.6489 -41.4813 88.6492 43.2458 31.8101 -41.4811 31.8112 -55.2175 GPRESSURE: 9536000 -64.9255 133.911 42.0801 44.2306 21.1915 74.133 -140.695 -17.5559 18.4167 PRESSAVG: 9536000 -37.4149 3.18221 21.3399 3.18223 39.8338 -44.687 21.34 -44.6869 1.21686 GPRESSAVG: 9536000 -37.0861 3.02087 21.0449 3.40255 39.9456 -44.8431 21.4956 -44.3189 1.12262 TIMING: 9536000 CPU: 25052, 0.00263695/step Wall: 25052, 0.00263695/step, 0.339873 hours remaining, 209.863281 MB of memory in use. ENERGY: 9536000 608.3378 1828.6730 1724.3991 104.6321 -212353.0100 18282.4848 0.0000 0.0000 34438.3528 -155366.1304 298.6673 -189804.4832 -155269.2016 298.7257 -43.5829 -8.4391 562425.1584 1.2119 1.3274 LDB: ============= START OF LOAD BALANCING ============== 25056 LDB: ============== END OF LOAD BALANCING =============== 25056 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25056 LDB: ============= START OF LOAD BALANCING ============== 25056.2 LDB: Largest compute 5839 load 0.022964 is 19.2% of average load 0.119695 LDB: Average compute 0.001326 is 1.1% of average load 0.119695 LDB: TIME 25056.2 LOAD: AVG 0.119695 MAX 0.161758 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.645 MB LDB: TIME 25056.2 LOAD: AVG 0.119695 MAX 0.161758 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.758 MB LDB: TIME 25056.2 LOAD: AVG 0.119695 MAX 0.161758 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.758 MB LDB: ============== END OF LOAD BALANCING =============== 25056.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25056.2 PRESSURE: 9537000 -120.178 -160.901 -49.3289 -160.9 -92.0016 -37.7262 -49.3284 -37.7257 -238.506 GPRESSURE: 9537000 -57.3485 -188.472 -17.3256 -212.115 -57.12 -108.879 -87.0125 -36.0807 -231.383 PRESSAVG: 9537000 32.5779 32.622 -8.55886 32.622 5.07234 -5.79439 -8.55887 -5.79433 -43.279 GPRESSAVG: 9537000 32.4342 32.6113 -8.63453 32.4765 4.88377 -5.32839 -8.20707 -6.36689 -43.2035 TIMING: 9537000 CPU: 25054.6, 0.00258974/step Wall: 25054.6, 0.00258974/step, 0.333069 hours remaining, 207.558594 MB of memory in use. ENERGY: 9537000 625.4010 1821.8043 1721.5136 94.9013 -212059.8776 17909.7398 0.0000 0.0000 34493.3639 -155393.1536 299.1443 -189886.5175 -155295.9782 299.0908 -150.2285 -115.2839 560674.8353 -1.8763 -1.9619 PRESSURE: 9538000 -105.545 -64.7078 -132.454 -64.7079 -95.7377 77.091 -132.453 77.0912 -95.5672 GPRESSURE: 9538000 -64.015 -85.8298 -84.6881 -133.324 -64.5088 -9.79893 -117.635 83.8842 -71.6672 PRESSAVG: 9538000 5.52602 15.8177 -19.4704 15.8177 12.5939 -26.4902 -19.4704 -26.4903 -3.20753 GPRESSAVG: 9538000 5.50713 16.1432 -19.3549 15.9289 12.5811 -26.6054 -19.318 -26.4443 -3.33226 TIMING: 9538000 CPU: 25057.2, 0.00257818/step Wall: 25057.2, 0.00257818/step, 0.330866 hours remaining, 207.558594 MB of memory in use. ENERGY: 9538000 595.3707 1867.9477 1704.3446 96.4714 -212295.1857 18107.5982 0.0000 0.0000 34550.5507 -155372.9024 299.6403 -189923.4532 -155274.7148 299.2972 -98.9501 -66.7303 562105.2237 4.9708 4.9186 PRESSURE: 9539000 55.2295 112.931 103.054 112.932 120.115 -70.2042 103.055 -70.2037 -61.0022 GPRESSURE: 9539000 37.2911 99.793 10.4527 168.418 205.322 -55.2319 44.045 -65.4355 -27.762 PRESSAVG: 9539000 37.9662 19.4702 -15.6046 19.4702 -22.4216 -30.3054 -15.6045 -30.3054 -13.1109 GPRESSAVG: 9539000 38.1717 19.361 -15.1459 19.5904 -22.6103 -30.2195 -15.6343 -29.8289 -13.3859 TIMING: 9539000 CPU: 25059.8, 0.00256833/step Wall: 25059.8, 0.00256833/step, 0.328889 hours remaining, 207.558594 MB of memory in use. ENERGY: 9539000 614.0031 1805.5964 1711.4338 99.6530 -212297.8451 18187.8850 0.0000 0.0000 34483.9485 -155395.3255 299.0627 -189879.2740 -155313.2281 299.9878 38.1141 71.6170 561987.6888 0.8112 0.7252 PRESSURE: 9540000 -227.071 136.065 -66.462 136.065 -12.6774 -60.5411 -66.4626 -60.5404 55.1591 GPRESSURE: 9540000 -200.412 51.2795 -1.02855 262.842 21.4975 -30.6725 -130.644 -78.6038 99.506 PRESSAVG: 9540000 17.6783 25.2333 11.9428 25.2333 -16.3124 2.7529 11.9428 2.75292 -7.81051 GPRESSAVG: 9540000 17.5035 25.0376 11.9294 25.4791 -16.2495 2.65275 11.6655 2.33097 -7.86746 TIMING: 9540000 CPU: 25062.4, 0.00257794/step Wall: 25062.4, 0.00257794/step, 0.329403 hours remaining, 207.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9540000 635.5068 1804.5753 1708.7038 102.3246 -212057.0116 18144.2856 0.0000 0.0000 34467.3370 -155194.2785 298.9186 -189661.6155 -155102.8174 299.3546 -61.5299 -26.4694 563412.0683 -2.1482 -2.2045 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9540000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9540000 WRITING COORDINATES TO RESTART FILE AT STEP 9540000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9540000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 25066.3 LDB: ============== END OF LOAD BALANCING =============== 25066.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25066.3 LDB: ============= START OF LOAD BALANCING ============== 25066.6 LDB: Largest compute 5839 load 0.020498 is 17.1% of average load 0.119730 LDB: Average compute 0.001329 is 1.1% of average load 0.119730 LDB: TIME 25066.6 LOAD: AVG 0.11973 MAX 0.163865 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.621 MB LDB: TIME 25066.6 LOAD: AVG 0.11973 MAX 0.163865 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.699 MB LDB: TIME 25066.6 LOAD: AVG 0.11973 MAX 0.163865 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.699 MB LDB: ============== END OF LOAD BALANCING =============== 25066.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25066.6 PRESSURE: 9541000 -54.2404 235.088 -43.0946 235.088 14.1221 72.4022 -43.0942 72.4009 30.802 GPRESSURE: 9541000 -37.1207 192.702 -9.65979 147.808 76.908 102.322 -38.3186 22.7092 51.8274 PRESSAVG: 9541000 15.1017 22.1407 -16.7939 22.1407 -6.50762 -14.6583 -16.794 -14.6583 3.80966 GPRESSAVG: 9541000 15.1551 21.7039 -16.3314 21.6717 -6.3804 -14.9344 -16.9852 -14.0263 3.45349 TIMING: 9541000 CPU: 25065, 0.00260388/step Wall: 25065, 0.00260388/step, 0.331994 hours remaining, 208.382812 MB of memory in use. ENERGY: 9541000 618.4323 1784.8171 1713.8167 94.7382 -212564.4040 18284.4922 0.0000 0.0000 34445.3824 -155622.7251 298.7282 -190068.1075 -155527.4217 299.1515 -3.1054 30.5382 559821.0203 4.1346 4.0761 PRESSURE: 9542000 142.418 88.6907 201.661 88.6895 -66.764 63.1186 201.662 63.1184 -105.755 GPRESSURE: 9542000 177.906 141.409 198.287 35.2008 -68.4521 -8.88886 201.409 85.443 -36.4711 PRESSAVG: 9542000 31.1263 15.7989 3.94532 15.7989 -52.0558 0.448262 3.94534 0.448258 8.63719 GPRESSAVG: 9542000 31.0687 15.8226 3.76216 16.2793 -52.2414 0.182169 3.91824 0.451522 8.8599 TIMING: 9542000 CPU: 25067.5, 0.00256913/step Wall: 25067.5, 0.00256913/step, 0.32685 hours remaining, 208.601562 MB of memory in use. ENERGY: 9542000 652.4523 1794.9522 1727.7770 90.3310 -212828.6716 18348.3693 0.0000 0.0000 34478.5125 -155736.2772 299.0155 -190214.7897 -155639.1124 298.1921 -10.0336 24.3277 561805.9393 -4.0974 -4.1043 PRESSURE: 9543000 113.297 62.827 -86.3216 62.8289 -105.391 9.2835 -86.322 9.28391 63.4539 GPRESSURE: 9543000 97.7803 108.528 -89.0439 47.3222 -70.3368 -19.7687 -96.0865 40.755 147.438 PRESSAVG: 9543000 -35.5398 7.84076 30.2717 7.84076 35.7649 2.33331 30.2717 2.33331 -7.59904 GPRESSAVG: 9543000 -35.5099 7.89893 30.4173 8.05476 35.8397 2.71969 30.2774 2.38419 -7.63849 TIMING: 9543000 CPU: 25070.1, 0.0025794/step Wall: 25070.1, 0.00257941/step, 0.327441 hours remaining, 208.601562 MB of memory in use. ENERGY: 9543000 597.4042 1776.4268 1704.5535 97.6102 -212218.5061 18270.5217 0.0000 0.0000 34455.0901 -155316.8995 298.8124 -189771.9896 -155214.3909 298.5258 23.7867 58.2937 561564.0336 -2.4580 -2.4362 PRESSURE: 9544000 48.9387 -113.405 -130.575 -113.404 -137.749 48.2599 -130.576 48.2597 -107.276 GPRESSURE: 9544000 82.0405 -80.8846 -172.702 -149.512 -54.7093 34.1964 -105.506 1.87227 -121.023 PRESSAVG: 9544000 2.04159 -1.73769 21.8067 -1.73769 2.05536 -25.687 21.8067 -25.687 7.13082 GPRESSAVG: 9544000 2.01502 -1.4854 21.7522 -2.07314 1.9908 -25.7137 21.9504 -26.0054 7.01814 TIMING: 9544000 CPU: 25072.7, 0.00257578/step Wall: 25072.7, 0.00257578/step, 0.326265 hours remaining, 208.601562 MB of memory in use. ENERGY: 9544000 650.3573 1757.1780 1729.1014 99.2039 -212359.3237 18171.7634 0.0000 0.0000 34542.9957 -155408.7240 299.5748 -189951.7197 -155313.1738 299.3826 -65.3620 -31.2306 561968.4138 3.7426 3.6747 LDB: ============= START OF LOAD BALANCING ============== 25076.6 LDB: ============== END OF LOAD BALANCING =============== 25076.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25076.6 LDB: ============= START OF LOAD BALANCING ============== 25076.9 LDB: Largest compute 5839 load 0.021083 is 17.6% of average load 0.119730 LDB: Average compute 0.001321 is 1.1% of average load 0.119730 LDB: TIME 25076.9 LOAD: AVG 0.11973 MAX 0.162272 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.074 MB LDB: TIME 25076.9 LOAD: AVG 0.11973 MAX 0.162272 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.074 MB LDB: TIME 25076.9 LOAD: AVG 0.11973 MAX 0.162272 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.074 MB LDB: ============== END OF LOAD BALANCING =============== 25076.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25076.9 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9545000 WRITING COORDINATES TO RESTART FILE AT STEP 9545000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9545000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9545000 -55.0585 -27.8861 -37.2965 -27.8859 -89.2641 132.45 -37.2964 132.451 105.458 GPRESSURE: 9545000 -26.2409 -21.7917 -59.695 -46.6401 -74.9337 101.438 -24.994 121.408 154.577 PRESSAVG: 9545000 9.66734 -5.72437 -18.0793 -5.72436 2.11904 35.4866 -18.0793 35.4866 -2.67415 GPRESSAVG: 9545000 9.46124 -5.9846 -17.8116 -5.32601 2.16166 35.4375 -18.3474 35.6945 -2.44903 TIMING: 9545000 CPU: 25075.5, 0.00280596/step Wall: 25075.5, 0.00280596/step, 0.354642 hours remaining, 209.042969 MB of memory in use. ENERGY: 9545000 640.1575 1802.9752 1719.6276 99.5354 -212645.5484 18145.4222 0.0000 0.0000 34679.8732 -155557.9573 300.7618 -190237.8305 -155463.4891 299.6320 -12.9547 17.8009 560234.7371 3.0374 3.0580 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9545000 PRESSURE: 9546000 -314.939 185.276 -54.1115 185.276 43.4477 -2.0199 -54.1113 -2.01966 -270.517 GPRESSURE: 9546000 -337.495 221.998 -22.4374 176.383 99.6459 12.6685 6.18961 -27.6931 -204.769 PRESSAVG: 9546000 -29.9392 18.9367 27.2586 18.9367 24.6905 -1.38078 27.2587 -1.38078 34.9895 GPRESSAVG: 9546000 -29.9336 18.7701 27.495 18.6326 24.6679 -1.20409 27.3921 -2.07191 34.7123 TIMING: 9546000 CPU: 25078.1, 0.00257939/step Wall: 25078.1, 0.00257939/step, 0.32529 hours remaining, 209.042969 MB of memory in use. ENERGY: 9546000 623.5558 1833.8186 1700.4540 103.4971 -211941.1592 17843.4134 0.0000 0.0000 34480.0177 -155356.4027 299.0286 -189836.4203 -155261.9990 299.2892 -180.6694 -147.5395 561186.7310 9.9136 9.8155 PRESSURE: 9547000 -168.749 -203.146 8.83342 -203.146 -302.712 -64.1086 8.83202 -64.1086 -380.979 GPRESSURE: 9547000 -105.368 -195.417 -27.7389 -207.791 -282.666 -60.3683 10.5702 -139.357 -358.28 PRESSAVG: 9547000 -3.47676 12.7232 -13.9612 12.7232 11.0397 -21.7786 -13.9611 -21.7787 0.478522 GPRESSAVG: 9547000 -3.34984 12.7573 -14.5141 12.3001 11.111 -22.046 -13.6422 -21.352 0.340335 TIMING: 9547000 CPU: 25080.6, 0.00257741/step Wall: 25080.6, 0.00257741/step, 0.324324 hours remaining, 209.042969 MB of memory in use. ENERGY: 9547000 638.6250 1789.2726 1694.6411 78.6266 -212162.3768 17949.2922 0.0000 0.0000 34366.7397 -155645.1796 298.0462 -190011.9193 -155559.4598 298.7897 -284.1466 -248.7715 562757.1401 2.6805 2.7005 PRESSURE: 9548000 79.0501 7.13528 152.067 7.13492 -170.884 -166.738 152.067 -166.738 -102.316 GPRESSURE: 9548000 68.3824 14.2282 178.668 16.4082 -100.72 -176.62 84.1045 -43.484 -60.5617 PRESSAVG: 9548000 5.27214 13.788 22.286 13.788 -16.9644 -16.0635 22.286 -16.0635 19.4195 GPRESSAVG: 9548000 5.35934 14.1044 22.7343 14.0091 -17.287 -16.2846 21.9875 -16.2462 19.5838 TIMING: 9548000 CPU: 25083.2, 0.00257202/step Wall: 25083.2, 0.00257202/step, 0.322931 hours remaining, 209.042969 MB of memory in use. ENERGY: 9548000 574.4184 1810.5902 1705.0542 102.8472 -212515.9531 18061.2116 0.0000 0.0000 34570.7215 -155691.1099 299.8152 -190261.8315 -155585.4070 299.2349 -64.7164 -30.9665 559776.8193 2.5757 2.5521 LDB: ============= START OF LOAD BALANCING ============== 25087.2 LDB: ============== END OF LOAD BALANCING =============== 25087.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25087.2 LDB: ============= START OF LOAD BALANCING ============== 25087.4 LDB: Largest compute 5839 load 0.021073 is 17.6% of average load 0.119797 LDB: Average compute 0.001325 is 1.1% of average load 0.119797 LDB: TIME 25087.4 LOAD: AVG 0.119797 MAX 0.164195 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.047 MB LDB: TIME 25087.4 LOAD: AVG 0.119797 MAX 0.164195 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.047 MB LDB: TIME 25087.4 LOAD: AVG 0.119797 MAX 0.164195 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.047 MB LDB: ============== END OF LOAD BALANCING =============== 25087.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25087.4 PRESSURE: 9549000 15.9746 32.7802 -168.244 32.78 118.053 125.508 -168.242 125.508 -40.8297 GPRESSURE: 9549000 51.5685 45.8749 -183.422 76.8312 155.925 139.106 -205.723 186.865 -20.5522 PRESSAVG: 9549000 7.26455 -15.2037 1.20161 -15.2037 -5.10707 -1.3992 1.20158 -1.39921 12.4874 GPRESSAVG: 9549000 7.29805 -15.0483 1.04142 -15.3815 -5.19167 -1.56288 1.33765 -1.38578 12.2569 TIMING: 9549000 CPU: 25085.8, 0.00259119/step Wall: 25085.8, 0.00259119/step, 0.324619 hours remaining, 207.558594 MB of memory in use. ENERGY: 9549000 648.2400 1766.2276 1716.8876 101.4332 -212778.3351 18446.3923 0.0000 0.0000 34545.1609 -155553.9935 299.5936 -190099.1544 -155457.9918 298.8013 31.0660 62.3138 561265.5123 4.8816 4.7878 PRESSURE: 9550000 -297.267 25.4904 -116.277 25.4906 -129.361 -85.6838 -116.278 -85.6837 22.6176 GPRESSURE: 9550000 -177.62 36.4155 -47.7271 11.7588 -164.12 -46.4048 -193.046 -85.2008 32.089 PRESSAVG: 9550000 5.91973 17.3038 -3.95703 17.3039 3.45365 17.2063 -3.95704 17.2064 3.84656 GPRESSAVG: 9550000 5.72403 17.4741 -3.75905 17.0494 3.71597 16.9711 -4.23578 17.0863 3.62411 TIMING: 9550000 CPU: 25088.4, 0.00257622/step Wall: 25088.4, 0.00257622/step, 0.322028 hours remaining, 207.761719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9550000 632.4141 1805.5243 1711.1330 94.9576 -212653.4361 18123.4218 0.0000 0.0000 34573.6602 -155712.3252 299.8407 -190285.9853 -155616.1269 298.5698 -134.6701 -103.2170 561246.7544 4.4066 4.3547 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9550000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9550000 WRITING COORDINATES TO RESTART FILE AT STEP 9550000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9550000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9551000 -16.7459 69.4583 34.674 69.4576 95.1467 22.0238 34.6741 22.0242 -456.301 GPRESSURE: 9551000 40.331 95.3276 44.4636 15.4564 81.7961 56.0164 57.4561 31.1617 -399.431 PRESSAVG: 9551000 -12.3267 11.7398 -25.6796 11.7398 -28.3144 -13.5771 -25.6796 -13.5771 47.0006 GPRESSAVG: 9551000 -12.3544 11.3672 -25.9765 12.1733 -28.7425 -13.2642 -25.1631 -14.177 47.4082 TIMING: 9551000 CPU: 25091, 0.00261605/step Wall: 25091, 0.00261605/step, 0.32628 hours remaining, 207.761719 MB of memory in use. ENERGY: 9551000 618.5530 1818.6875 1742.8542 91.5402 -212331.5888 18023.7193 0.0000 0.0000 34388.2214 -155648.0132 298.2325 -190036.2345 -155550.1330 298.4465 -125.9668 -92.4348 561788.3805 2.1198 2.1038 PRESSURE: 9552000 380.824 16.5872 64.1502 16.5863 125.887 -20.605 64.1508 -20.6049 380.198 GPRESSURE: 9552000 330.379 23.0331 -15.6504 -52.2052 190.718 -9.95974 45.661 40.6712 468.013 PRESSAVG: 9552000 -46.3952 10.2758 0.64798 10.2758 15.0452 -14.6611 0.647962 -14.6611 23.5847 GPRESSAVG: 9552000 -46.2843 10.2845 0.153114 10.3323 14.9856 -14.7481 0.374563 -14.6852 23.465 TIMING: 9552000 CPU: 25093.6, 0.00256624/step Wall: 25093.6, 0.00256624/step, 0.319355 hours remaining, 207.761719 MB of memory in use. ENERGY: 9552000 595.4921 1773.3854 1702.3470 98.4678 -213136.6404 19012.6737 0.0000 0.0000 34461.1761 -155493.0982 298.8652 -189954.2744 -155400.4996 298.3462 295.6365 329.7032 563549.8282 -2.5884 -2.6113 LDB: ============= START OF LOAD BALANCING ============== 25097.5 LDB: ============== END OF LOAD BALANCING =============== 25097.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25097.5 LDB: ============= START OF LOAD BALANCING ============== 25097.8 LDB: Largest compute 5830 load 0.020820 is 17.4% of average load 0.119743 LDB: Average compute 0.001321 is 1.1% of average load 0.119743 LDB: TIME 25097.8 LOAD: AVG 0.119743 MAX 0.165628 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.559 MB LDB: TIME 25097.8 LOAD: AVG 0.119743 MAX 0.165628 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.789 MB LDB: TIME 25097.8 LOAD: AVG 0.119743 MAX 0.165628 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.789 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25097.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25097.8 PRESSURE: 9553000 -181.951 -96.4768 172.838 -96.4762 -174.852 60.6137 172.839 60.614 90.2757 GPRESSURE: 9553000 -225.944 -81.5482 231.703 -133.33 -51.0137 13.4882 62.8212 96.0609 112.1 PRESSAVG: 9553000 29.7458 -10.5007 16.2024 -10.5007 -10.1306 -17.3975 16.2024 -17.3975 -15.7607 GPRESSAVG: 9553000 29.8583 -10.5519 16.2185 -10.4332 -10.1257 -17.6439 16.074 -17.0507 -15.6535 TIMING: 9553000 CPU: 25096.2, 0.00258805/step Wall: 25096.2, 0.00258805/step, 0.321349 hours remaining, 208.644531 MB of memory in use. ENERGY: 9553000 594.1369 1812.0926 1725.1836 97.5667 -212223.8897 18371.9314 0.0000 0.0000 34223.7949 -155399.1836 296.8065 -189622.9785 -155303.9097 298.9788 -88.8426 -54.9525 563338.1177 1.2848 1.3597 PRESSURE: 9554000 -247.819 28.4091 82.1383 28.4089 98.6058 -0.0976615 82.1372 -0.0973397 -135.968 GPRESSURE: 9554000 -194.485 65.7967 138.564 52.054 105.404 6.95919 86.308 -21.8571 -105.633 PRESSAVG: 9554000 4.72869 -33.1035 0.544111 -33.1036 -5.37577 0.0144744 0.544117 0.0144809 -2.89022 GPRESSAVG: 9554000 4.49619 -32.8353 0.797645 -32.9421 -5.20701 0.0279162 0.739123 -0.0951347 -3.01263 TIMING: 9554000 CPU: 25098.7, 0.00257396/step Wall: 25098.7, 0.00257396/step, 0.318885 hours remaining, 208.734375 MB of memory in use. ENERGY: 9554000 607.0734 1784.2097 1728.9806 107.6704 -212344.3026 18164.8808 0.0000 0.0000 34502.0509 -155449.4367 299.2197 -189951.4876 -155357.8373 299.1597 -95.0606 -64.9045 563117.1439 -1.1791 -1.2412 PRESSURE: 9555000 -192.177 77.4113 -110.586 77.4121 -203.106 -20.115 -110.587 -20.1163 -301.877 GPRESSURE: 9555000 -144.19 135.061 -118.983 -30.4671 -134.061 -50.9044 -187.349 47.9522 -320.291 PRESSAVG: 9555000 -11.4656 4.16534 4.88404 4.16538 -17.3281 -0.545801 4.88404 -0.545831 29.5566 GPRESSAVG: 9555000 -11.3021 4.19591 4.50807 3.84257 -17.4626 -0.860959 4.79482 -0.767112 29.4528 TIMING: 9555000 CPU: 25101.3, 0.00257092/step Wall: 25101.3, 0.00257092/step, 0.317794 hours remaining, 208.734375 MB of memory in use. ENERGY: 9555000 605.1036 1813.0600 1722.1655 97.3910 -211976.2569 17870.2866 0.0000 0.0000 34530.3405 -155337.9097 299.4650 -189868.2503 -155252.4477 299.0592 -232.3869 -199.5142 562085.9553 0.2543 0.2294 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9555000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9555000 WRITING COORDINATES TO RESTART FILE AT STEP 9555000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9555000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9556000 -226.257 -46.1294 -90.2492 -46.1303 211.981 50.5038 -90.2494 50.5036 101.463 GPRESSURE: 9556000 -184.037 -46.0538 -111.677 -39.1824 241.203 54.0328 -68.2424 104.919 119.717 PRESSAVG: 9556000 -16.5202 2.5997 19.0256 2.59969 12.2467 -6.94995 19.0256 -6.94999 6.70855 GPRESSAVG: 9556000 -16.7209 2.80475 18.5363 2.90528 12.0256 -6.34037 18.8858 -7.20713 6.74107 TIMING: 9556000 CPU: 25103.9, 0.00259161/step Wall: 25103.9, 0.00259161/step, 0.319632 hours remaining, 208.734375 MB of memory in use. ENERGY: 9556000 569.4714 1782.1131 1725.7028 112.9834 -211957.6482 18259.1183 0.0000 0.0000 34272.3761 -155235.8832 297.2278 -189508.2594 -155146.1648 299.4056 29.0622 58.9608 560671.7311 0.8117 0.6819 LDB: ============= START OF LOAD BALANCING ============== 25107.8 LDB: ============== END OF LOAD BALANCING =============== 25107.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25107.8 LDB: ============= START OF LOAD BALANCING ============== 25108.1 LDB: Largest compute 5830 load 0.022315 is 18.6% of average load 0.119730 LDB: Average compute 0.001330 is 1.1% of average load 0.119730 LDB: TIME 25108.1 LOAD: AVG 0.11973 MAX 0.164543 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.441 MB LDB: TIME 25108.1 LOAD: AVG 0.11973 MAX 0.164543 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.441 MB LDB: TIME 25108.1 LOAD: AVG 0.11973 MAX 0.164543 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.441 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25108.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25108.1 PRESSURE: 9557000 -307.064 -54.5897 -9.39974 -54.5907 -75.281 6.96062 -9.40084 6.96177 -101.371 GPRESSURE: 9557000 -283.397 -65.5887 -29.1899 -80.933 8.44589 -20.0931 -44.4523 55.8161 -96.9651 PRESSAVG: 9557000 0.557592 -29.9189 11.5227 -29.9189 0.789471 -23.3986 11.5227 -23.3986 4.00324 GPRESSAVG: 9557000 0.520408 -29.6997 11.8206 -30.2369 0.715517 -23.7012 11.331 -23.1502 3.96683 TIMING: 9557000 CPU: 25106.5, 0.00259162/step Wall: 25106.5, 0.00259162/step, 0.318913 hours remaining, 209.359375 MB of memory in use. ENERGY: 9557000 625.8757 1797.9774 1703.6036 116.8474 -211994.5318 18116.2263 0.0000 0.0000 34546.8502 -155087.1513 299.6082 -189634.0015 -154995.7078 299.4175 -161.2387 -123.9720 562446.3514 1.7834 1.7342 PRESSURE: 9558000 -10.938 4.65068 171.697 4.65007 -59.6306 -30.9912 171.697 -30.9907 230.828 GPRESSURE: 9558000 21.1452 -45.4955 142.775 74.802 -25.1963 -0.666068 109.232 62.7598 261.937 PRESSAVG: 9558000 19.5 -8.06577 -7.01196 -8.06576 -11.9695 1.97313 -7.01198 1.97321 2.00392 GPRESSAVG: 9558000 19.6396 -8.50596 -7.13192 -7.75525 -11.9775 2.21492 -7.44291 1.2193 2.16733 TIMING: 9558000 CPU: 25109.1, 0.00257733/step Wall: 25109.1, 0.00257733/step, 0.316439 hours remaining, 209.429688 MB of memory in use. ENERGY: 9558000 611.9541 1720.1116 1717.8987 101.7354 -211904.7437 18237.1621 0.0000 0.0000 34668.9549 -154846.9269 300.6672 -189515.8818 -154761.9942 300.4618 53.4197 85.9618 563329.8061 3.1781 3.2765 PRESSURE: 9559000 -81.8989 63.5869 102.875 63.5877 60.6953 -63.9933 102.875 -63.9931 184.5 GPRESSURE: 9559000 -97.0478 93.7327 145.91 36.8058 156.162 -29.4352 97.529 -22.9125 189.946 PRESSAVG: 9559000 11.7401 -9.96196 8.09669 -9.96195 -32.1724 -22.7848 8.09668 -22.7848 19.4826 GPRESSAVG: 9559000 11.6436 -9.74596 8.51364 -9.94266 -31.8195 -22.4832 8.44814 -22.7341 19.2627 TIMING: 9559000 CPU: 25111.6, 0.0025714/step Wall: 25111.6, 0.0025714/step, 0.314996 hours remaining, 209.429688 MB of memory in use. ENERGY: 9559000 644.3575 1805.2247 1705.5444 101.4743 -212167.8004 18386.2269 0.0000 0.0000 34606.9281 -154918.0445 300.1292 -189524.9726 -154832.6620 300.2312 54.4323 83.0202 562132.0164 -0.3166 -0.3044 PRESSURE: 9560000 -33.4006 -139.889 -25.3014 -139.889 127.706 26.2644 -25.3021 26.2658 -49.9949 GPRESSURE: 9560000 -29.1734 -146.214 -57.1828 -136.062 160.688 72.2135 -30.4332 53.1911 1.991 PRESSAVG: 9560000 -5.23335 27.0341 1.2674 27.0341 5.54985 -23.971 1.2674 -23.971 -4.03861 GPRESSAVG: 9560000 -4.92256 27.2385 1.36923 27.1636 5.03541 -23.8321 1.08119 -23.6598 -4.04451 TIMING: 9560000 CPU: 25114.2, 0.0025729/step Wall: 25114.2, 0.0025729/step, 0.314465 hours remaining, 209.429688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9560000 607.4630 1777.9489 1708.5546 111.4591 -212470.8695 18360.6256 0.0000 0.0000 34586.7580 -155318.0605 299.9543 -189904.8184 -155226.7111 299.9480 14.7702 44.5017 561072.2285 -1.2407 -1.3106 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9560000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9560000 WRITING COORDINATES TO RESTART FILE AT STEP 9560000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9560000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 25118.9 LDB: ============== END OF LOAD BALANCING =============== 25118.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25118.9 LDB: ============= START OF LOAD BALANCING ============== 25119.2 LDB: Largest compute 5830 load 0.020821 is 17.4% of average load 0.119745 LDB: Average compute 0.001331 is 1.1% of average load 0.119745 LDB: TIME 25119.2 LOAD: AVG 0.119745 MAX 0.164244 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.328 MB LDB: TIME 25119.2 LOAD: AVG 0.119745 MAX 0.164244 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.328 MB LDB: TIME 25119.2 LOAD: AVG 0.119745 MAX 0.164244 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.328 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25119.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25119.2 PRESSURE: 9561000 33.3688 -113.648 124.825 -113.648 -38.6525 -67.0723 124.825 -67.0705 -297.098 GPRESSURE: 9561000 34.8887 -85.3945 45.8219 -98.6655 -2.21357 24.1075 127.237 8.8445 -238.15 PRESSAVG: 9561000 9.14078 13.0837 -29.2268 13.0837 23.3049 22.2672 -29.2267 22.2672 -6.19757 GPRESSAVG: 9561000 9.01853 13.0998 -29.5463 13.342 23.4823 21.5821 -29.2008 21.9137 -6.19042 TIMING: 9561000 CPU: 25117.6, 0.00334668/step Wall: 25117.6, 0.00334668/step, 0.408109 hours remaining, 206.332031 MB of memory in use. ENERGY: 9561000 632.5456 1747.1148 1738.2345 100.6890 -212424.0447 18226.8186 0.0000 0.0000 34584.4497 -155394.1926 299.9343 -189978.6423 -155286.7317 299.3837 -100.7940 -68.4917 563460.1778 8.7494 8.7701 PRESSURE: 9562000 -37.44 -20.8827 1.21668 -20.8816 91.5493 79.9345 1.21533 79.9347 -9.42597 GPRESSURE: 9562000 -19.97 -18.1945 -49.5463 -0.416073 139.941 21.8476 -6.18729 134.431 32.4057 PRESSAVG: 9562000 -11.3594 -13.0656 -15.566 -13.0656 31.6221 -1.33322 -15.566 -1.33318 -27.3708 GPRESSAVG: 9562000 -11.2735 -13.6094 -15.7171 -13.0522 31.7143 -1.36554 -14.9592 -1.0421 -27.5012 TIMING: 9562000 CPU: 25120.1, 0.00255994/step Wall: 25120.1, 0.00255994/step, 0.31146 hours remaining, 206.332031 MB of memory in use. ENERGY: 9562000 606.6986 1827.3386 1706.1022 102.1009 -212337.7404 18296.2781 0.0000 0.0000 34449.5590 -155349.6631 298.7644 -189799.2220 -155257.3042 299.1797 14.8944 50.7922 561441.0907 -2.3694 -2.3535 PRESSURE: 9563000 -185.574 53.5515 55.6624 53.5519 -292.112 5.78268 55.6627 5.78379 -270.251 GPRESSURE: 9563000 -126.749 69.4819 -2.11861 44.3164 -276.683 -8.04117 2.64415 39.481 -243.247 PRESSAVG: 9563000 7.21868 12.2618 -24.1525 12.2618 26.2338 -5.96047 -24.1525 -5.96048 -30.3512 GPRESSAVG: 9563000 7.25417 12.7868 -23.9075 12.111 25.9712 -5.82421 -24.4252 -6.22014 -30.3199 TIMING: 9563000 CPU: 25122.7, 0.00257108/step Wall: 25122.7, 0.00257108/step, 0.3121 hours remaining, 206.332031 MB of memory in use. ENERGY: 9563000 599.2539 1821.5427 1693.2698 96.0672 -211472.6913 17695.7068 0.0000 0.0000 34635.2865 -154931.5644 300.3752 -189566.8508 -154832.5811 299.6183 -249.3126 -215.5599 562108.5818 1.0338 0.9685 PRESSURE: 9564000 -188.05 -147.787 -28.5716 -147.788 66.8723 49.3748 -28.5714 49.3741 -99.4849 GPRESSURE: 9564000 -227.01 -87.184 -56.5206 -157.16 134.469 23.5128 -22.339 11.3565 -44.2848 PRESSAVG: 9564000 -13.698 -13.4434 -9.62247 -13.4435 13.4139 -6.38061 -9.62242 -6.38055 7.71091 GPRESSAVG: 9564000 -13.7232 -13.6943 -9.8003 -13.7952 13.4374 -6.89858 -9.57359 -5.83591 7.59999 TIMING: 9564000 CPU: 25125.3, 0.00256929/step Wall: 25125.3, 0.00256929/step, 0.311169 hours remaining, 206.332031 MB of memory in use. ENERGY: 9564000 639.2462 1764.9462 1725.0525 100.1006 -212051.3635 18196.5018 0.0000 0.0000 34598.8727 -155026.6434 300.0594 -189625.5162 -154931.7401 300.3397 -73.5543 -45.6088 562759.4048 2.4756 2.4380 LDB: ============= START OF LOAD BALANCING ============== 25129.2 LDB: ============== END OF LOAD BALANCING =============== 25129.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25129.2 LDB: ============= START OF LOAD BALANCING ============== 25129.4 LDB: Largest compute 5839 load 0.020208 is 16.9% of average load 0.119737 LDB: Average compute 0.001329 is 1.1% of average load 0.119737 LDB: TIME 25129.4 LOAD: AVG 0.119737 MAX 0.166689 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.898 MB LDB: TIME 25129.4 LOAD: AVG 0.119737 MAX 0.166689 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.102 MB LDB: TIME 25129.4 LOAD: AVG 0.119737 MAX 0.166689 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.102 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25129.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25129.5 PRESSURE: 9565000 -28.7466 -55.171 -177.869 -55.1708 63.959 48.9237 -177.87 48.9229 15.538 GPRESSURE: 9565000 -12.0433 -5.13285 -170.058 -85.9957 135.984 27.9151 -151.046 26.0996 19.0093 PRESSAVG: 9565000 -0.270812 -13.311 -25.7245 -13.3111 -3.89051 -29.9688 -25.7245 -29.9688 -6.04276 GPRESSAVG: 9565000 -0.317753 -13.09 -26.1174 -13.0824 -3.69892 -29.3713 -25.6145 -30.2676 -6.21415 TIMING: 9565000 CPU: 25127.8, 0.00258763/step Wall: 25127.8, 0.00258763/step, 0.312672 hours remaining, 207.046875 MB of memory in use. ENERGY: 9565000 597.4579 1765.9464 1684.0058 106.9320 -212017.1202 18152.7746 0.0000 0.0000 34410.0990 -155299.9046 298.4222 -189710.0036 -155217.3177 299.7896 16.9168 47.6499 562996.8123 -3.4014 -3.4103 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9565000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9565000 WRITING COORDINATES TO RESTART FILE AT STEP 9565000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9565000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9566000 50.3743 123.905 -57.0794 123.905 202.851 -110.645 -57.0791 -110.646 97.1806 GPRESSURE: 9566000 98.3456 121.756 -91.3778 148.443 234.906 -94.9963 18.4598 -135.889 108.729 PRESSAVG: 9566000 24.3225 -0.998456 -4.20334 -0.998488 17.6704 -9.97699 -4.20336 -9.97693 -34.9855 GPRESSAVG: 9566000 24.6306 -1.24746 -3.78636 -0.868539 17.6219 -10.1791 -4.73368 -9.62632 -35.0706 TIMING: 9566000 CPU: 25131.2, 0.00337866/step Wall: 25131.2, 0.00337866/step, 0.407316 hours remaining, 207.046875 MB of memory in use. ENERGY: 9566000 573.7164 1778.9874 1703.0592 103.7538 -212457.4646 18343.9789 0.0000 0.0000 34571.0259 -155382.9430 299.8179 -189953.9689 -155288.3257 299.5644 116.8021 147.3271 560182.0399 2.3358 2.3939 PRESSURE: 9567000 156.978 74.5865 -56.2097 74.5863 20.02 -31.6337 -56.2101 -31.634 153.856 GPRESSURE: 9567000 177.32 -13.5304 -66.7505 85.8102 45.8345 -47.369 20.8731 -81.4303 200.111 PRESSAVG: 9567000 -32.24 -3.34221 1.07202 -3.3422 37.2246 -19.6844 1.07202 -19.6844 3.4501 GPRESSAVG: 9567000 -32.3258 -2.97132 1.00374 -3.59824 37.2525 -19.8747 1.45579 -19.9591 3.66794 TIMING: 9567000 CPU: 25133.8, 0.00257358/step Wall: 25133.8, 0.00257358/step, 0.309544 hours remaining, 207.046875 MB of memory in use. ENERGY: 9567000 602.0078 1777.7773 1685.4496 109.8683 -212454.4393 18400.2851 0.0000 0.0000 34571.8036 -155307.2476 299.8246 -189879.0512 -155218.2933 299.1229 110.2846 141.0885 562030.3512 2.8116 2.8649 PRESSURE: 9568000 -308.2 -43.9337 -5.38849 -43.9342 -119.083 -17.4498 -5.38878 -17.4507 -68.4489 GPRESSURE: 9568000 -267.225 -38.5418 2.79014 27.4275 -13.2731 2.82725 -11.1287 -3.77612 -106.504 PRESSAVG: 9568000 -5.03211 -27.8016 4.87933 -27.8016 7.94365 22.5282 4.87934 22.5282 -1.14235 GPRESSAVG: 9568000 -4.97241 -28.3123 5.22858 -27.662 7.86025 22.4259 4.96004 22.8241 -1.19812 TIMING: 9568000 CPU: 25136.4, 0.00257672/step Wall: 25136.4, 0.00257672/step, 0.309207 hours remaining, 207.046875 MB of memory in use. ENERGY: 9568000 586.8221 1792.1443 1722.7512 105.8837 -211996.6997 18024.3894 0.0000 0.0000 34404.7755 -155359.9335 298.3761 -189764.7090 -155263.9501 299.3843 -165.2442 -129.0008 563001.5749 0.5897 0.5632 LDB: ============= START OF LOAD BALANCING ============== 25140.3 LDB: ============== END OF LOAD BALANCING =============== 25140.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25140.3 LDB: ============= START OF LOAD BALANCING ============== 25140.6 LDB: Largest compute 5839 load 0.020799 is 17.4% of average load 0.119665 LDB: Average compute 0.001328 is 1.1% of average load 0.119665 LDB: TIME 25140.6 LOAD: AVG 0.119665 MAX 0.162023 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.559 MB LDB: TIME 25140.6 LOAD: AVG 0.119665 MAX 0.162023 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.676 MB LDB: TIME 25140.6 LOAD: AVG 0.119665 MAX 0.162023 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.676 MB LDB: ============== END OF LOAD BALANCING =============== 25140.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25140.6 PRESSURE: 9569000 61.487 -31.3468 75.2906 -31.3473 59.2793 40.3613 75.2905 40.361 -138.553 GPRESSURE: 9569000 71.6711 -63.9883 53.2443 -48.4061 151.473 23.1727 8.9623 46.1966 -138.769 PRESSAVG: 9569000 9.84221 17.697 28.647 17.697 50.1956 6.13921 28.647 6.13919 -31.786 GPRESSAVG: 9569000 9.43115 18.2704 28.3028 17.7445 50.3198 6.07746 28.6374 6.1081 -31.4872 TIMING: 9569000 CPU: 25139, 0.00258395/step Wall: 25139, 0.00258395/step, 0.309357 hours remaining, 208.125000 MB of memory in use. ENERGY: 9569000 591.6570 1787.6463 1716.8695 100.1028 -212017.8733 18255.2126 0.0000 0.0000 34619.0273 -154947.3578 300.2342 -189566.3851 -154846.3343 299.6840 -5.9289 28.1248 563967.7394 9.4173 9.4213 PRESSURE: 9570000 -36.5313 49.9396 -232.756 49.9392 -257.488 141.176 -232.756 141.176 -38.3883 GPRESSURE: 9570000 -22.6029 125.925 -211.728 59.0251 -156.324 114.141 -250.922 167.625 -63.9506 PRESSAVG: 9570000 9.78384 -24.023 2.48041 -24.023 2.60807 -5.2985 2.48041 -5.29851 -16.1038 GPRESSAVG: 9570000 10.0306 -24.1748 2.64683 -23.9635 2.62051 -4.98755 2.19716 -5.48965 -16.2134 TIMING: 9570000 CPU: 25141.5, 0.00257333/step Wall: 25141.5, 0.00257333/step, 0.30737 hours remaining, 208.328125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9570000 619.7643 1779.1246 1743.9424 112.6578 -211928.7902 18203.5456 0.0000 0.0000 34545.5394 -154924.2161 299.5968 -189469.7555 -154836.2854 300.2527 -110.8024 -80.9590 563005.6202 -1.2373 -1.1874 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9570000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9570000 WRITING COORDINATES TO RESTART FILE AT STEP 9570000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9570000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9571000 -164.427 -139.12 -254.048 -139.121 -129.329 -10.8343 -254.048 -10.8359 192.2 GPRESSURE: 9571000 -202.751 -267.543 -287.455 -63.6551 -59.6636 18.059 -231.323 -24.5026 266.716 PRESSAVG: 9571000 -11.762 11.7279 -15.733 11.7279 7.93265 21.1126 -15.733 21.1126 14.9708 GPRESSAVG: 9571000 -11.9583 11.4065 -15.751 11.6155 8.30449 20.8831 -15.5651 21.1775 15.1263 TIMING: 9571000 CPU: 25144.5, 0.00298804/step Wall: 25144.5, 0.00298804/step, 0.356075 hours remaining, 208.328125 MB of memory in use. ENERGY: 9571000 635.0770 1847.0144 1707.5180 105.0446 -211822.7723 18190.3935 0.0000 0.0000 34627.8502 -154709.8747 300.3107 -189337.7248 -154623.6308 301.0623 -33.8520 1.4338 561387.1967 3.7138 3.8242 PRESSURE: 9572000 206.236 -161.697 177.605 -161.697 -356.649 -141.146 177.605 -141.146 -154.533 GPRESSURE: 9572000 237.864 -129.833 161.655 -181.556 -303.443 -103.998 160.781 -111.745 -139.213 PRESSAVG: 9572000 26.2031 -9.44588 -17.9311 -9.44589 -13.8819 -6.2916 -17.9311 -6.29162 -4.2991 GPRESSAVG: 9572000 26.1691 -9.38658 -18.1942 -9.51234 -14.2171 -6.56623 -17.6623 -6.22133 -4.40014 TIMING: 9572000 CPU: 25147.1, 0.00257559/step Wall: 25147.1, 0.00257559/step, 0.306209 hours remaining, 208.328125 MB of memory in use. ENERGY: 9572000 619.7903 1800.8617 1749.1326 107.1095 -212325.6780 18237.3077 0.0000 0.0000 34761.8054 -155049.6708 301.4724 -189811.4762 -154957.4896 300.6099 -101.6488 -68.2642 563998.0539 2.6740 2.5173 LDB: ============= START OF LOAD BALANCING ============== 25151 LDB: ============== END OF LOAD BALANCING =============== 25151 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25151 LDB: ============= START OF LOAD BALANCING ============== 25151.3 LDB: Largest compute 5839 load 0.021905 is 18.3% of average load 0.119760 LDB: Average compute 0.001329 is 1.1% of average load 0.119760 LDB: TIME 25151.3 LOAD: AVG 0.11976 MAX 0.163492 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.043 MB LDB: TIME 25151.3 LOAD: AVG 0.11976 MAX 0.163492 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.246 MB LDB: TIME 25151.3 LOAD: AVG 0.11976 MAX 0.163492 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.246 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25151.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25151.3 PRESSURE: 9573000 -204.313 -61.215 -80.3948 -61.2147 -42.4641 -154.771 -80.3948 -154.773 -110.367 GPRESSURE: 9573000 -107.592 -104.203 -59.968 -9.35157 -59.6478 -169.467 -62.047 -89.4489 -96.0661 PRESSAVG: 9573000 -15.0223 -31.8651 3.10665 -31.8651 -8.03809 0.2733 3.10666 0.273277 23.7361 GPRESSAVG: 9573000 -15.0805 -31.9797 3.45212 -31.5745 -7.7959 0.690682 3.07472 0.238813 23.7805 TIMING: 9573000 CPU: 25149.7, 0.00259004/step Wall: 25149.7, 0.00259004/step, 0.307207 hours remaining, 209.042969 MB of memory in use. ENERGY: 9573000 570.7821 1840.2747 1737.9819 107.7787 -211803.6173 17965.6027 0.0000 0.0000 34523.6682 -155057.5290 299.4072 -189581.1971 -154963.5550 300.3014 -119.0480 -87.7686 562678.6479 0.2252 0.3014 PRESSURE: 9574000 224.311 -128.519 111.848 -128.519 203.592 64.1998 111.848 64.2003 37.4232 GPRESSURE: 9574000 240.694 -115.314 165.451 -176.272 210.807 90.3194 65.5094 27.88 115.641 PRESSAVG: 9574000 15.1488 2.98854 30.4748 2.98856 -7.5271 12.4094 30.4748 12.4094 -9.70355 GPRESSAVG: 9574000 15.2309 2.79337 30.2082 3.04708 -7.51763 12.6489 30.6942 12.4788 -9.536 TIMING: 9574000 CPU: 25152.3, 0.00256668/step Wall: 25152.3, 0.00256668/step, 0.303724 hours remaining, 209.246094 MB of memory in use. ENERGY: 9574000 567.8218 1755.8172 1690.8073 106.2622 -212408.0899 18363.4431 0.0000 0.0000 34895.7266 -155028.2117 302.6338 -189923.9383 -154928.8397 300.1516 155.1089 189.0470 561080.8058 -0.6940 -0.6076 PRESSURE: 9575000 -447.582 -64.9296 -66.5637 -64.9298 -104.882 -48.9526 -66.5635 -48.9534 -104.509 GPRESSURE: 9575000 -351.371 -23.832 -165.371 -88.3334 -89.532 -75.975 18.4096 -98.0026 -117.021 PRESSAVG: 9575000 4.72313 -10.8349 40.0428 -10.8348 -3.78121 32.7512 40.0428 32.7512 15.7239 GPRESSAVG: 9575000 4.83296 -10.3675 39.6339 -11.0185 -3.99751 32.5371 39.8182 33.0952 15.7925 TIMING: 9575000 CPU: 25154.8, 0.00257568/step Wall: 25154.8, 0.00257568/step, 0.304073 hours remaining, 209.449219 MB of memory in use. ENERGY: 9575000 597.6074 1804.1792 1723.7669 89.7779 -211654.6209 17828.4046 0.0000 0.0000 34372.4884 -155238.3965 298.0960 -189610.8849 -155149.3989 299.5916 -218.9911 -185.9745 561393.3593 5.5553 5.5427 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9575000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9575000 WRITING COORDINATES TO RESTART FILE AT STEP 9575000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9575000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9576000 62.0793 -85.8714 -210.435 -85.8728 41.3208 118.171 -210.435 118.171 -117.154 GPRESSURE: 9576000 73.0825 -39.7398 -266.965 -87.2883 94.3202 136.526 -192.936 169.495 -88.2774 PRESSAVG: 9576000 6.68979 -5.44944 -7.54758 -5.44943 17.1532 0.930005 -7.54758 0.93002 -15.8364 GPRESSAVG: 9576000 6.51612 -6.03233 -7.23161 -5.04574 17.5526 0.873351 -7.6924 1.18822 -16.2739 TIMING: 9576000 CPU: 25158.1, 0.0033089/step Wall: 25158.1, 0.0033089/step, 0.389715 hours remaining, 209.449219 MB of memory in use. ENERGY: 9576000 599.8546 1809.6022 1737.1226 115.8570 -212243.8007 18209.3861 0.0000 0.0000 34453.6313 -155318.3468 298.7998 -189771.9781 -155230.1512 299.5077 -4.5846 26.3751 562560.0573 2.6689 2.5983 LDB: ============= START OF LOAD BALANCING ============== 25162.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 25162.1 LDB: =============== DONE WITH MIGRATION ================ 25162.1 LDB: ============= START OF LOAD BALANCING ============== 25162.3 LDB: Largest compute 5839 load 0.022219 is 18.6% of average load 0.119777 LDB: Average compute 0.001341 is 1.1% of average load 0.119777 LDB: TIME 25162.3 LOAD: AVG 0.119777 MAX 0.162361 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.832 MB LDB: TIME 25162.3 LOAD: AVG 0.119777 MAX 0.162361 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.832 MB LDB: TIME 25162.3 LOAD: AVG 0.119777 MAX 0.162361 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.832 MB LDB: ============== END OF LOAD BALANCING =============== 25162.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25162.3 PRESSURE: 9577000 -26.761 -5.15069 -47.9336 -5.15258 -248.612 -9.59985 -47.9344 -9.59969 49.5916 GPRESSURE: 9577000 28.2977 11.2026 85.8891 -94.5643 -253.397 26.9577 -139.365 -7.94431 87.8691 PRESSAVG: 9577000 1.06249 -21.4189 2.35654 -21.4189 -14.2803 27.2195 2.3565 27.2195 24.5174 GPRESSAVG: 9577000 1.2293 -21.6441 2.72518 -21.6693 -14.6215 27.445 2.32715 26.8546 24.7807 TIMING: 9577000 CPU: 25160.7, 0.0025813/step Wall: 25160.7, 0.0025813/step, 0.303303 hours remaining, 208.308594 MB of memory in use. ENERGY: 9577000 566.8652 1737.7021 1725.4344 105.7015 -212229.4923 18162.7106 0.0000 0.0000 34470.8278 -155460.2506 298.9489 -189931.0784 -155364.2404 299.5976 -75.2606 -45.7435 561717.3742 3.7665 3.7961 PRESSURE: 9578000 -123.462 28.2708 51.3034 28.2707 -249.867 -70.5295 51.3045 -70.529 -579.532 GPRESSURE: 9578000 -160.265 42.6311 177.989 27.0905 -182.053 -91.8231 41.8739 -87.3522 -510.611 PRESSAVG: 9578000 23.2638 -3.54345 -12.2769 -3.54343 1.22933 14.0508 -12.2769 14.0508 -15.3972 GPRESSAVG: 9578000 22.9141 -3.21688 -12.4614 -3.83353 1.1914 13.9679 -11.5255 13.7054 -15.0918 TIMING: 9578000 CPU: 25163.3, 0.0025693/step Wall: 25163.3, 0.0025693/step, 0.301179 hours remaining, 208.511719 MB of memory in use. ENERGY: 9578000 602.9957 1814.3983 1712.5431 91.8769 -212075.7832 17908.6686 0.0000 0.0000 34152.6043 -155792.6963 296.1891 -189945.3006 -155695.2677 298.0807 -317.6206 -284.3096 562932.5094 3.0320 3.0046 PRESSURE: 9579000 71.1247 113.939 -8.81131 113.939 -90.1139 32.403 -8.81152 32.4036 -115.229 GPRESSURE: 9579000 109.808 76.7095 -23.4953 120.579 -72.4152 0.152568 -29.2473 -24.4919 -77.1119 PRESSAVG: 9579000 12.6027 1.47366 -18.1382 1.47363 -26.7799 8.61076 -18.1382 8.61073 12.2012 GPRESSAVG: 9579000 12.8273 1.7839 -17.9621 1.44349 -26.7411 8.47525 -18.275 8.80899 12.1252 TIMING: 9579000 CPU: 25165.9, 0.00257094/step Wall: 25165.9, 0.00257094/step, 0.300657 hours remaining, 208.511719 MB of memory in use. ENERGY: 9579000 567.4161 1826.0727 1721.6120 90.4078 -212219.3270 18168.4502 0.0000 0.0000 34250.3999 -155594.9684 297.0372 -189845.3683 -155501.3210 298.0736 -44.7392 -13.2397 562310.0494 -0.6587 -0.5962 PRESSURE: 9580000 -131.606 70.8896 49.6768 70.8885 -85.7559 -98.7144 49.6761 -98.7133 -128.938 GPRESSURE: 9580000 -82.9745 84.2611 15.5349 76.7038 -46.5165 -25.5203 51.6735 -235.396 -114.53 PRESSAVG: 9580000 23.884 -14.0334 -2.94385 -14.0333 -39.7406 -6.17264 -2.94387 -6.17263 7.25279 GPRESSAVG: 9580000 23.7016 -13.9842 -2.80576 -14.5292 -39.796 -6.05843 -3.14826 -6.04567 7.40486 TIMING: 9580000 CPU: 25168.4, 0.00258194/step Wall: 25168.4, 0.00258194/step, 0.301227 hours remaining, 208.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9580000 598.0480 1746.8759 1723.7929 117.7175 -212119.8537 18022.5408 0.0000 0.0000 34324.2397 -155586.6389 297.6776 -189910.8786 -155483.6270 298.5921 -115.4334 -81.3404 560346.1987 -2.8680 -2.8965 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9580000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9580000 WRITING COORDINATES TO RESTART FILE AT STEP 9580000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9580000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 25172.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 25172.5 LDB: =============== DONE WITH MIGRATION ================ 25172.5 LDB: ============= START OF LOAD BALANCING ============== 25172.8 LDB: Largest compute 5839 load 0.021678 is 18.1% of average load 0.119652 LDB: Average compute 0.001332 is 1.1% of average load 0.119652 LDB: TIME 25172.8 LOAD: AVG 0.119652 MAX 0.162194 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.699 MB LDB: TIME 25172.8 LOAD: AVG 0.119652 MAX 0.162194 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.762 MB LDB: TIME 25172.8 LOAD: AVG 0.119652 MAX 0.162194 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.762 MB LDB: ============== END OF LOAD BALANCING =============== 25172.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25172.8 PRESSURE: 9581000 224.477 13.9324 -55.5822 13.9317 539.384 -43.371 -55.582 -43.3734 -41.1862 GPRESSURE: 9581000 231.517 -35.6703 -94.9958 12.9127 546.525 -89.1243 0.268912 -33.1344 47.8555 PRESSAVG: 9581000 45.8616 -11.2267 -25.4382 -11.2266 10.3642 1.36108 -25.4382 1.36107 -49.4478 GPRESSAVG: 9581000 45.8896 -11.4189 -25.7664 -10.7428 10.3045 1.43438 -25.3399 1.0189 -49.5063 TIMING: 9581000 CPU: 25171.2, 0.00272899/step Wall: 25171.2, 0.00272899/step, 0.317624 hours remaining, 208.757812 MB of memory in use. ENERGY: 9581000 606.5580 1728.8595 1704.8889 115.8989 -212675.0271 18603.8121 0.0000 0.0000 34518.6615 -155396.3483 299.3637 -189915.0098 -155297.7708 298.8485 240.8916 275.2989 560789.9663 2.2593 2.2292 PRESSURE: 9582000 -86.7817 -99.4014 247.547 -99.4008 -308.153 82.2427 247.546 82.2421 -143.943 GPRESSURE: 9582000 -52.842 5.13344 278.054 -87.3186 -267.56 94.0186 165.851 122.341 -116.866 PRESSAVG: 9582000 -15.0701 -41.8591 -4.13177 -41.8591 20.266 10.8934 -4.13176 10.8934 -2.1198 GPRESSAVG: 9582000 -14.9464 -41.9036 -3.93309 -41.8271 20.3186 10.6361 -4.32325 11.1885 -2.34327 TIMING: 9582000 CPU: 25173.7, 0.00257826/step Wall: 25173.7, 0.00257826/step, 0.299364 hours remaining, 208.828125 MB of memory in use. ENERGY: 9582000 567.7368 1762.0116 1728.5746 97.6239 -211818.6391 17850.6512 0.0000 0.0000 34259.3597 -155552.6814 297.1149 -189812.0411 -155456.8249 298.9704 -179.6258 -145.7559 561328.5683 1.0253 1.0096 PRESSURE: 9583000 -44.8572 -138.713 136.363 -138.713 -309.738 -56.6058 136.363 -56.6061 -112.428 GPRESSURE: 9583000 17.7798 -158.469 118.969 -177.459 -312.073 -40.2072 194.181 -103.606 -75.5391 PRESSAVG: 9583000 5.33995 3.21283 2.03021 3.21282 -1.0658 2.25683 2.03017 2.25684 1.17524 GPRESSAVG: 9583000 5.08302 3.4735 1.76186 2.75678 -1.17688 2.1674 2.47556 2.01273 1.2815 TIMING: 9583000 CPU: 25176.3, 0.0025702/step Wall: 25176.3, 0.0025702/step, 0.297715 hours remaining, 208.828125 MB of memory in use. ENERGY: 9583000 572.0453 1788.5086 1744.7091 110.0950 -212305.3422 18118.9454 0.0000 0.0000 34217.6882 -155753.3506 296.7535 -189971.0388 -155661.4809 299.0494 -155.6744 -123.2774 561689.7060 1.8165 1.7292 PRESSURE: 9584000 -60.1709 34.6342 25.3962 34.6328 76.6239 66.509 25.3955 66.5085 -26.2641 GPRESSURE: 9584000 -31.4516 4.84736 48.451 86.2668 89.9085 10.5602 56.9388 137.842 37.4928 PRESSAVG: 9584000 -17.477 -11.9522 5.84855 -11.9522 8.9761 33.1799 5.84855 33.1799 10.694 GPRESSAVG: 9584000 -17.8288 -12.6609 6.29584 -11.7995 9.1219 33.7224 5.94029 32.9456 10.8178 TIMING: 9584000 CPU: 25178.9, 0.00257329/step Wall: 25178.9, 0.00257329/step, 0.297358 hours remaining, 208.828125 MB of memory in use. ENERGY: 9584000 610.2312 1811.4949 1712.6659 91.0990 -212395.9233 18428.0064 0.0000 0.0000 34340.2967 -155402.1293 297.8169 -189742.4259 -155309.6745 298.5462 -3.2704 31.9832 561231.1584 0.7310 0.7036 LDB: ============= START OF LOAD BALANCING ============== 25182.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 25182.8 LDB: =============== DONE WITH MIGRATION ================ 25182.8 LDB: ============= START OF LOAD BALANCING ============== 25183.1 LDB: Largest compute 5839 load 0.023060 is 19.3% of average load 0.119755 LDB: Average compute 0.001335 is 1.1% of average load 0.119755 LDB: TIME 25183.1 LOAD: AVG 0.119755 MAX 0.161152 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.754 MB LDB: TIME 25183.1 LOAD: AVG 0.119755 MAX 0.161152 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.816 MB LDB: TIME 25183.1 LOAD: AVG 0.119755 MAX 0.161152 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.816 MB LDB: ============== END OF LOAD BALANCING =============== 25183.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25183.1 PRESSURE: 9585000 -28.3312 28.5654 -133.226 28.5651 317.877 93.5245 -133.227 93.5246 332.357 GPRESSURE: 9585000 34.5637 97.7653 -128.73 -1.15627 347.274 85.0577 -69.7567 113.589 344.998 PRESSAVG: 9585000 -19.8842 10.2118 13.5561 10.2118 21.3822 27.8924 13.5561 27.8924 -6.70137 GPRESSAVG: 9585000 -19.7536 10.9461 13.5068 10.2139 21.3895 27.6236 13.0969 28.4273 -6.87421 TIMING: 9585000 CPU: 25181.5, 0.00259005/step Wall: 25181.5, 0.00259005/step, 0.298576 hours remaining, 207.726562 MB of memory in use. ENERGY: 9585000 579.6358 1788.7611 1728.7968 97.4157 -212957.6583 18679.9954 0.0000 0.0000 34412.2214 -155670.8320 298.4406 -190083.0534 -155574.5765 298.6220 207.3010 242.2783 559745.8557 -1.7345 -1.7461 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9585000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9585000 WRITING COORDINATES TO RESTART FILE AT STEP 9585000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9585000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9586000 -116.332 -102.094 -149.515 -102.094 66.0541 -73.9018 -149.516 -73.9031 -218.518 GPRESSURE: 9586000 -85.3972 -61.6718 -149.719 -140.117 63.0797 -24.7543 -200.95 -81.6406 -149.897 PRESSAVG: 9586000 17.5889 11.4095 -9.52731 11.4095 -15.2692 2.64649 -9.52729 2.64649 -16.6349 GPRESSAVG: 9586000 17.7993 11.3567 -9.64845 11.6479 -15.3606 2.31203 -9.3993 2.50823 -16.7266 TIMING: 9586000 CPU: 25184.1, 0.0025961/step Wall: 25184.1, 0.0025961/step, 0.298552 hours remaining, 208.089844 MB of memory in use. ENERGY: 9586000 588.0110 1765.9148 1720.9193 116.4176 -212411.0094 18070.8358 0.0000 0.0000 34490.9901 -155657.9208 299.1238 -190148.9110 -155569.9156 297.7710 -89.5986 -57.4049 562146.1027 -4.7717 -4.7627 PRESSURE: 9587000 -128.698 62.3921 140.222 62.3911 -251.771 25.3262 140.222 25.3258 -271.756 GPRESSURE: 9587000 -107.206 49.4156 153.37 35.5214 -237.73 -5.95309 159.882 40.711 -204.592 PRESSAVG: 9587000 -8.33074 -9.47606 34.7266 -9.47611 39.3058 -6.95894 34.7266 -6.95899 -37.7513 GPRESSAVG: 9587000 -8.56781 -9.4078 34.8457 -9.84858 39.3002 -6.46797 34.6744 -7.12881 -37.5112 TIMING: 9587000 CPU: 25186.7, 0.00258129/step Wall: 25186.7, 0.00258128/step, 0.296131 hours remaining, 208.089844 MB of memory in use. ENERGY: 9587000 578.8539 1730.7523 1734.5514 98.6490 -212008.5369 17997.8269 0.0000 0.0000 34549.2809 -155318.6226 299.6293 -189867.9034 -155223.5626 298.7902 -217.4082 -183.1762 564135.5160 -2.2587 -2.2596 PRESSURE: 9588000 -90.6706 12.8531 61.7375 12.8541 46.521 14.3358 61.7375 14.3353 223.429 GPRESSURE: 9588000 16.873 69.3805 74.2868 43.9687 28.8993 -29.7965 31.0073 89.3127 222.316 PRESSAVG: 9588000 -9.50534 -3.10761 34.9658 -3.10757 5.50794 12.6963 34.9659 12.6962 5.556 GPRESSAVG: 9588000 -9.57706 -3.47162 35.4028 -2.82751 5.69107 12.1737 34.6082 12.8385 5.3526 TIMING: 9588000 CPU: 25189.2, 0.00258293/step Wall: 25189.2, 0.00258293/step, 0.295602 hours remaining, 208.089844 MB of memory in use. ENERGY: 9588000 600.7185 1810.9578 1699.1808 97.5758 -212105.6795 18103.1087 0.0000 0.0000 34692.0322 -155102.1057 300.8673 -189794.1379 -155009.7577 299.4707 59.7598 89.3628 560382.8143 0.5195 0.4889 LDB: ============= START OF LOAD BALANCING ============== 25193.2 LDB: ============== END OF LOAD BALANCING =============== 25193.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25193.2 LDB: ============= START OF LOAD BALANCING ============== 25193.4 LDB: Largest compute 5839 load 0.022619 is 18.9% of average load 0.119707 LDB: Average compute 0.001334 is 1.1% of average load 0.119707 LDB: TIME 25193.4 LOAD: AVG 0.119707 MAX 0.163109 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.727 MB LDB: TIME 25193.4 LOAD: AVG 0.119707 MAX 0.163109 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.727 MB LDB: TIME 25193.4 LOAD: AVG 0.119707 MAX 0.163109 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.727 MB LDB: ============== END OF LOAD BALANCING =============== 25193.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25193.4 PRESSURE: 9589000 90.0849 227.669 -41.1231 227.668 -148.76 129.414 -41.1239 129.413 -172.966 GPRESSURE: 9589000 111.728 210.991 48.8117 267.062 -91.5595 88.755 -33.815 140.929 -158.188 PRESSAVG: 9589000 3.09819 26.4527 24.004 26.4527 -13.7114 -12.4894 24.004 -12.4894 14.5124 GPRESSAVG: 9589000 2.99584 26.6341 23.3132 26.761 -13.8809 -12.4968 23.9891 -12.274 14.7886 TIMING: 9589000 CPU: 25191.8, 0.0025899/step Wall: 25191.8, 0.0025899/step, 0.29568 hours remaining, 208.964844 MB of memory in use. ENERGY: 9589000 576.8331 1817.4025 1719.5589 99.6503 -212166.8922 18071.2700 0.0000 0.0000 34311.5424 -155570.6350 297.5675 -189882.1774 -155473.7920 298.9284 -77.2135 -46.0063 561558.6461 1.2997 1.3012 PRESSURE: 9590000 85.8619 39.43 68.223 39.4299 255.32 -17.6011 68.2228 -17.6022 -69.0038 GPRESSURE: 9590000 105.743 85.3337 38.2402 47.1767 303.723 -6.48425 40.2227 -65.2723 -34.9392 PRESSAVG: 9590000 -9.11979 42.6076 -12.0292 42.6076 8.33779 -13.9474 -12.0292 -13.9475 7.66441 GPRESSAVG: 9590000 -9.38561 43.0074 -11.9902 42.3254 8.62293 -14.008 -11.8063 -13.6738 7.40793 TIMING: 9590000 CPU: 25194.4, 0.0025711/step Wall: 25194.4, 0.0025711/step, 0.29282 hours remaining, 209.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9590000 662.2451 1796.7127 1722.3554 107.7534 -212810.6407 18534.9677 0.0000 0.0000 34584.1226 -155402.4839 299.9314 -189986.6065 -155312.6731 298.7705 90.7260 124.8425 560749.2326 2.2941 2.2151 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9590000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9590000 WRITING COORDINATES TO RESTART FILE AT STEP 9590000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9590000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9591000 -122.491 160.274 -117.92 160.273 47.867 -43.802 -117.92 -43.8023 -133.523 GPRESSURE: 9591000 -68.929 199.075 -99.6144 91.6062 55.077 -39.2147 -29.1227 -73.9183 -93.0847 PRESSAVG: 9591000 -4.51766 10.5053 -22.7624 10.5052 0.829256 6.88355 -22.7624 6.88355 -13.4305 GPRESSAVG: 9591000 -4.53423 10.3243 -22.6626 10.8208 0.711803 7.10552 -23.3414 6.36111 -13.377 TIMING: 9591000 CPU: 25197.1, 0.00265668/step Wall: 25197.1, 0.00265668/step, 0.301828 hours remaining, 209.035156 MB of memory in use. ENERGY: 9591000 609.0559 1829.7679 1714.8819 103.5664 -211885.7552 17856.1619 0.0000 0.0000 34427.4762 -155344.8449 298.5729 -189772.3212 -155248.5220 299.0398 -69.3824 -35.6456 562438.9349 -5.7063 -5.7331 PRESSURE: 9592000 200.833 -180.997 -101.293 -180.998 243.045 87.1007 -101.293 87.102 -186.754 GPRESSURE: 9592000 213.693 -157.444 -31.5611 -181.366 315.937 85.736 -176.77 12.5055 -171.803 PRESSAVG: 9592000 35.4812 17.0942 -8.43818 17.0942 -32.3339 9.3395 -8.43814 9.3395 -19.4568 GPRESSAVG: 9592000 35.5453 17.3016 -8.53966 17.1581 -32.3054 9.58708 -8.03584 9.07595 -19.4128 TIMING: 9592000 CPU: 25199.6, 0.00258073/step Wall: 25199.6, 0.00258073/step, 0.292483 hours remaining, 209.035156 MB of memory in use. ENERGY: 9592000 602.0154 1796.5356 1704.7170 102.9625 -212495.7469 18326.8900 0.0000 0.0000 34466.6632 -155495.9631 298.9128 -189962.6263 -155398.0249 299.1805 85.7081 119.2757 561749.7785 -5.4365 -5.3910 LDB: ============= START OF LOAD BALANCING ============== 25203.6 LDB: ============== END OF LOAD BALANCING =============== 25203.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25203.6 LDB: ============= START OF LOAD BALANCING ============== 25203.8 LDB: Largest compute 5839 load 0.023587 is 19.7% of average load 0.119723 LDB: Average compute 0.001334 is 1.1% of average load 0.119723 LDB: TIME 25203.8 LOAD: AVG 0.119723 MAX 0.162314 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.77 MB LDB: TIME 25203.8 LOAD: AVG 0.119723 MAX 0.162314 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.832 MB LDB: TIME 25203.8 LOAD: AVG 0.119723 MAX 0.162314 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.832 MB LDB: ============== END OF LOAD BALANCING =============== 25203.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25203.8 PRESSURE: 9593000 -182.96 217.35 -30.3679 217.351 274.901 -28.3022 -30.3669 -28.3035 215.203 GPRESSURE: 9593000 -131.551 140.436 -73.8616 221.832 274.642 -158.143 -84.0751 24.6881 262.681 PRESSAVG: 9593000 46.8902 13.3597 9.38669 13.3597 -56.2368 -13.3838 9.38664 -13.3838 16.4736 GPRESSAVG: 9593000 46.8474 12.9043 9.813 13.1594 -56.4574 -13.7011 9.32572 -13.1631 16.6043 TIMING: 9593000 CPU: 25202.2, 0.00258959/step Wall: 25202.2, 0.00258959/step, 0.292767 hours remaining, 207.613281 MB of memory in use. ENERGY: 9593000 579.7682 1775.3004 1705.5363 108.7791 -212460.0976 18410.5198 0.0000 0.0000 34403.0476 -155477.1461 298.3611 -189880.1937 -155378.5367 298.8428 102.3814 135.2573 561278.2904 2.3757 2.3314 PRESSURE: 9594000 19.9345 -80.4654 -9.29699 -80.4646 -38.0601 -167.662 -9.29721 -167.661 164.664 GPRESSURE: 9594000 91.9931 -109.658 -36.2538 -111.149 -39.9356 -152.697 72.6161 -149.112 202.709 PRESSAVG: 9594000 -42.3377 4.75988 13.9703 4.75985 16.2739 -2.63558 13.9703 -2.63554 44.4697 GPRESSAVG: 9594000 -42.3884 4.60839 13.8425 5.05172 16.4005 -2.23096 13.6015 -2.3306 44.2 TIMING: 9594000 CPU: 25204.8, 0.00257329/step Wall: 25204.8, 0.00257329/step, 0.29021 hours remaining, 208.019531 MB of memory in use. ENERGY: 9594000 594.4394 1787.2056 1726.6606 104.5008 -212315.5112 18185.5573 0.0000 0.0000 34698.2197 -155218.9279 300.9210 -189917.1476 -155124.0091 299.2304 48.8461 84.9222 561342.5670 6.1353 6.0707 PRESSURE: 9595000 -300.381 3.75104 -17.2714 3.7511 53.2874 -79.5553 -17.2692 -79.5551 108.114 GPRESSURE: 9595000 -236.577 10.9746 -50.4403 36.7357 87.1261 -76.9558 38.352 -4.95302 120.274 PRESSAVG: 9595000 -21.4969 5.89509 -5.35144 5.89507 20.1606 7.12407 -5.35145 7.12407 0.380976 GPRESSAVG: 9595000 -21.751 6.11605 -5.35206 5.27458 20.3037 6.98578 -5.32517 7.03214 0.332227 TIMING: 9595000 CPU: 25207.4, 0.00257664/step Wall: 25207.4, 0.00257664/step, 0.289872 hours remaining, 208.019531 MB of memory in use. ENERGY: 9595000 623.2093 1791.7602 1705.3270 100.2976 -212463.9243 18304.2555 0.0000 0.0000 34640.2460 -155298.8287 300.4182 -189939.0746 -155204.0733 299.7374 -46.3266 -9.7255 561670.4724 -0.3184 -0.3717 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9595000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9595000 WRITING COORDINATES TO RESTART FILE AT STEP 9595000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9595000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9596000 131.73 123.566 87.76 123.566 -1.3889 1.40213 87.7606 1.40322 -139.463 GPRESSURE: 9596000 187.207 54.5245 -26.9577 182.611 0.969095 44.2474 35.4498 -53.7127 -89.1242 PRESSAVG: 9596000 -16.8796 -8.97225 -0.829421 -8.97223 -13.4901 -14.1277 -0.829436 -14.1277 31.514 GPRESSAVG: 9596000 -16.6542 -8.94786 -1.03505 -8.87713 -13.5759 -14.5186 -0.740223 -14.2307 31.4679 TIMING: 9596000 CPU: 25210, 0.00261092/step Wall: 25210, 0.00261092/step, 0.293003 hours remaining, 208.144531 MB of memory in use. ENERGY: 9596000 634.4812 1768.2780 1708.9159 100.4784 -211951.3645 18065.3538 0.0000 0.0000 34625.2881 -155048.5691 300.2885 -189673.8572 -154952.9155 299.5573 -3.0409 33.0172 561314.4269 0.3815 0.4126 LDB: ============= START OF LOAD BALANCING ============== 25213.9 LDB: ============== END OF LOAD BALANCING =============== 25213.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25213.9 LDB: ============= START OF LOAD BALANCING ============== 25214.2 LDB: Largest compute 5839 load 0.022247 is 18.6% of average load 0.119829 LDB: Average compute 0.001326 is 1.1% of average load 0.119829 LDB: TIME 25214.2 LOAD: AVG 0.119829 MAX 0.162202 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.379 MB LDB: TIME 25214.2 LOAD: AVG 0.119829 MAX 0.162202 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.586 MB LDB: TIME 25214.2 LOAD: AVG 0.119829 MAX 0.162202 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.586 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25214.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25214.2 PRESSURE: 9597000 201.946 -67.4698 -7.63567 -67.4697 -169.286 76.4651 -7.63579 76.4644 104.698 GPRESSURE: 9597000 180 26.1228 -60.8729 -150.677 -142.427 67.8861 49.6182 115.422 177.013 PRESSAVG: 9597000 46.0348 -4.3845 -0.280296 -4.38451 4.01145 -3.31675 -0.280335 -3.31678 -44.1197 GPRESSAVG: 9597000 46.0808 -4.33141 0.252773 -4.27971 4.20115 -3.68181 -0.249983 -2.76292 -44.3186 TIMING: 9597000 CPU: 25212.6, 0.00259403/step Wall: 25212.6, 0.00259403/step, 0.290387 hours remaining, 208.058594 MB of memory in use. ENERGY: 9597000 587.1510 1784.5367 1733.3573 106.4486 -212310.0065 18257.2548 0.0000 0.0000 34804.8576 -155036.4005 301.8458 -189841.2581 -154933.7190 300.1277 45.7858 71.5286 562163.3068 1.9755 1.9878 PRESSURE: 9598000 21.8072 55.315 -42.227 55.3148 -125.802 78.954 -42.2269 78.954 -79.7864 GPRESSURE: 9598000 56.5889 15.05 -26.8959 35.4302 -94.0748 91.5411 7.94773 -6.09506 -43.3097 PRESSAVG: 9598000 16.3158 -26.8737 1.41799 -26.8737 -14.109 -11.9441 1.41798 -11.9441 -13.1856 GPRESSAVG: 9598000 16.2959 -27.1794 1.53944 -26.9922 -14.2747 -11.9374 1.61645 -12.6348 -12.817 TIMING: 9598000 CPU: 25215.2, 0.00257738/step Wall: 25215.2, 0.00257738/step, 0.287807 hours remaining, 208.500000 MB of memory in use. ENERGY: 9598000 572.8014 1833.2646 1705.5561 95.9613 -212037.4465 18045.6320 0.0000 0.0000 34508.4468 -155275.7843 299.2751 -189784.2311 -155183.3259 300.0048 -61.2605 -26.9319 560964.5998 -3.6596 -3.5986 PRESSURE: 9599000 60.9013 149.063 59.5496 149.062 69.6251 76.1196 59.5479 76.1193 20.8392 GPRESSURE: 9599000 89.2811 117.488 97.3401 196.634 120.092 51.5396 78.124 142.111 51.4707 PRESSAVG: 9599000 4.59964 8.0588 1.03912 8.05883 -8.14918 2.4848 1.0391 2.48478 -10.1131 GPRESSAVG: 9599000 4.56991 8.26138 0.911879 8.32839 -7.83377 2.72079 1.18224 2.60645 -10.4803 TIMING: 9599000 CPU: 25217.7, 0.00257592/step Wall: 25217.7, 0.00257592/step, 0.286928 hours remaining, 208.500000 MB of memory in use. ENERGY: 9599000 616.5519 1837.0989 1695.2824 92.8158 -212075.3041 18240.2727 0.0000 0.0000 34426.9138 -155166.3686 298.5681 -189593.2824 -155064.9185 299.8251 50.4552 86.9480 560637.2546 -4.5542 -4.5814 PRESSURE: 9600000 -108.937 -76.9182 42.628 -76.9188 -202.188 29.3654 42.6281 29.3658 -279.196 GPRESSURE: 9600000 -93.4492 -90.4597 31.7539 -11.937 -145.81 39.3476 78.5094 1.60976 -246.929 PRESSAVG: 9600000 -10.1773 6.59627 36.1178 6.5963 35.2841 15.9767 36.1179 15.9767 5.04155 GPRESSAVG: 9600000 -10.058 6.63919 35.6635 6.34073 35.2505 16.0776 36.0595 15.8088 5.16892 TIMING: 9600000 CPU: 25220.3, 0.00257788/step Wall: 25220.3, 0.00257788/step, 0.286431 hours remaining, 208.500000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9600000 653.0026 1746.2149 1677.6445 99.7246 -212117.0170 18062.3069 0.0000 0.0000 34525.0917 -155353.0318 299.4195 -189878.1234 -155270.5790 299.5317 -196.7740 -162.0627 562004.2974 10.0495 10.1205 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9600000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9600000 WRITING COORDINATES TO RESTART FILE AT STEP 9600000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9600000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 25224.3 LDB: ============== END OF LOAD BALANCING =============== 25224.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25224.3 LDB: ============= START OF LOAD BALANCING ============== 25224.5 LDB: Largest compute 5830 load 0.021920 is 18.3% of average load 0.119722 LDB: Average compute 0.001331 is 1.1% of average load 0.119722 LDB: TIME 25224.5 LOAD: AVG 0.119722 MAX 0.161814 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.035 MB LDB: TIME 25224.5 LOAD: AVG 0.119722 MAX 0.161814 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.242 MB LDB: TIME 25224.5 LOAD: AVG 0.119722 MAX 0.161814 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.242 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25224.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25224.5 PRESSURE: 9601000 -69.8942 50.6231 -46.8851 50.6227 22.9276 7.44576 -46.8846 7.44578 166.082 GPRESSURE: 9601000 18.9887 75.0091 -55.407 9.15828 48.3351 86.3971 -14.3248 8.51394 150.235 PRESSAVG: 9601000 15.0892 -20.7364 -12.108 -20.7363 15.4234 -11.3283 -12.108 -11.3283 -26.7073 GPRESSAVG: 9601000 15.0156 -20.3115 -11.9144 -20.82 15.3866 -11.2159 -11.9196 -10.8231 -26.703 TIMING: 9601000 CPU: 25222.9, 0.00261308/step Wall: 25222.9, 0.00261308/step, 0.289616 hours remaining, 208.250000 MB of memory in use. ENERGY: 9601000 594.4825 1817.2847 1731.7486 110.1305 -212714.8433 18393.4196 0.0000 0.0000 34542.8429 -155524.9345 299.5734 -190067.7774 -155441.0785 299.3224 39.7051 72.5194 560899.0761 1.2684 1.2331 PRESSURE: 9602000 46.6958 91.4992 66.7613 91.4986 213.516 210.214 66.7609 210.217 100.157 GPRESSURE: 9602000 61.4666 113.377 43.0033 72.2256 241.114 155.599 89.3634 231.874 159.461 PRESSAVG: 9602000 6.09803 -7.89095 9.07794 -7.89095 20.6028 -17.9727 9.07793 -17.9726 -21.1236 GPRESSAVG: 9602000 5.82894 -8.38328 9.11086 -7.79101 20.5711 -18.0909 8.67344 -18.1142 -20.8778 TIMING: 9602000 CPU: 25225.5, 0.002574/step Wall: 25225.5, 0.002574/step, 0.284571 hours remaining, 208.691406 MB of memory in use. ENERGY: 9602000 584.1763 1823.1879 1746.5173 99.6782 -212511.6785 18503.7015 0.0000 0.0000 34554.4752 -155199.9421 299.6743 -189754.4173 -155102.2974 299.3259 120.1227 154.0138 561439.1990 1.8591 1.8408 PRESSURE: 9603000 -49.3048 1.45337 -84.4012 1.45303 -128.645 -251.206 -84.4014 -251.206 94.2729 GPRESSURE: 9603000 33.8377 -32.3399 -172.282 -30.6308 -100.714 -306.058 -49.1478 -229.964 87.7237 PRESSAVG: 9603000 -20.4959 -21.2349 -12.6814 -21.2349 -8.31139 -0.908144 -12.6814 -0.908104 13.2042 GPRESSAVG: 9603000 -20.3447 -21.1929 -12.5453 -21.1994 -8.09047 -0.446274 -12.5555 -0.883113 12.7632 TIMING: 9603000 CPU: 25228.1, 0.00256762/step Wall: 25228.1, 0.00256762/step, 0.283151 hours remaining, 208.691406 MB of memory in use. ENERGY: 9603000 586.9712 1828.6494 1736.6209 89.4198 -212319.1749 18424.2337 0.0000 0.0000 34265.1092 -155388.1708 297.1648 -189653.2800 -155289.6887 299.4802 -27.8923 6.9493 563622.5012 -5.2010 -5.2240 PRESSURE: 9604000 91.9761 -114.443 40.4124 -114.443 168.625 -13.5703 40.4117 -13.5698 122.765 GPRESSURE: 9604000 96.5011 -128.855 31.6197 -46.7188 207.996 -0.730607 24.6319 -28.9317 177.204 PRESSAVG: 9604000 1.74825 -18.6643 4.60979 -18.6643 3.38544 -0.612731 4.60983 -0.612745 -12.2823 GPRESSAVG: 9604000 1.84441 -18.5455 4.58918 -18.6229 3.38501 -1.01662 4.11021 -0.601979 -12.2442 TIMING: 9604000 CPU: 25230.6, 0.00256709/step Wall: 25230.6, 0.00256709/step, 0.28238 hours remaining, 208.691406 MB of memory in use. ENERGY: 9604000 635.2138 1775.5282 1709.0923 102.0617 -212266.4040 18413.9876 0.0000 0.0000 34487.6099 -155142.9104 299.0944 -189630.5203 -155045.8437 299.0739 127.7887 160.5671 561859.6883 -2.3829 -2.3383 LDB: ============= START OF LOAD BALANCING ============== 25234.6 LDB: ============== END OF LOAD BALANCING =============== 25234.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25234.6 LDB: ============= START OF LOAD BALANCING ============== 25234.8 LDB: Largest compute 5830 load 0.022365 is 18.7% of average load 0.119653 LDB: Average compute 0.001332 is 1.1% of average load 0.119653 LDB: TIME 25234.8 LOAD: AVG 0.119653 MAX 0.16122 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.508 MB LDB: TIME 25234.8 LOAD: AVG 0.119653 MAX 0.16122 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.527 MB LDB: TIME 25234.8 LOAD: AVG 0.119653 MAX 0.16122 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.527 MB LDB: ============== END OF LOAD BALANCING =============== 25234.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25234.8 PRESSURE: 9605000 15.0013 72.458 73.13 72.4566 -128.027 -11.6761 73.1294 -11.6753 48.8523 GPRESSURE: 9605000 46.4899 70.9489 52.4549 51.7933 -155.718 -52.797 82.1858 63.496 140.836 PRESSAVG: 9605000 9.90449 27.5257 -15.0141 27.5257 -27.9965 -19.5304 -15.0142 -19.5304 2.40152 GPRESSAVG: 9605000 9.92504 27.876 -14.6051 27.2014 -28.1731 -19.6189 -15.2895 -19.4706 2.5179 TIMING: 9605000 CPU: 25233.2, 0.00258253/step Wall: 25233.2, 0.00258253/step, 0.283361 hours remaining, 209.089844 MB of memory in use. ENERGY: 9605000 607.3187 1890.6551 1707.5917 88.3330 -212354.9964 18208.1060 0.0000 0.0000 34606.2951 -155246.6968 300.1237 -189852.9919 -155153.2207 298.9190 -21.3912 10.5358 561843.2552 -5.2302 -5.2434 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9605000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9605000 WRITING COORDINATES TO RESTART FILE AT STEP 9605000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9605000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9606000 -395.355 -71.0985 -181.182 -71.0997 88.5644 27.1579 -181.181 27.1571 -92.2926 GPRESSURE: 9606000 -352.749 -95.8021 -238.969 -11.1636 62.7708 -72.4233 -163.104 64.0502 2.44982 PRESSAVG: 9606000 7.3703 -4.47273 -24.5127 -4.47275 -5.29314 10.7706 -24.5127 10.7706 17.152 GPRESSAVG: 9606000 7.32111 -4.08645 -25.2686 -4.61522 -5.16319 11.1894 -23.5395 10.5586 17.1021 TIMING: 9606000 CPU: 25235.8, 0.0026281/step Wall: 25235.8, 0.0026281/step, 0.287631 hours remaining, 209.089844 MB of memory in use. ENERGY: 9606000 610.0159 1819.8697 1696.1901 106.0138 -212734.0055 18253.1806 0.0000 0.0000 34397.0895 -155851.6460 298.3094 -190248.7355 -155756.7506 298.6596 -133.0278 -95.8428 561414.2292 6.4097 6.4200 PRESSURE: 9607000 -63.7507 -32.0667 -92.3785 -32.0665 169.985 -28.6418 -92.3773 -28.6406 -77.863 GPRESSURE: 9607000 -31.5818 -58.7703 -128.759 -50.8012 172.975 -95.8005 -79.6079 18.2241 -19.1299 PRESSAVG: 9607000 27.8772 -9.80086 -10.3988 -9.80084 -45.5028 6.29982 -10.3988 6.29987 -9.56359 GPRESSAVG: 9607000 27.7051 -10.3685 -10.086 -8.99121 -45.4634 5.72627 -10.7435 6.404 -9.64135 TIMING: 9607000 CPU: 25238.4, 0.00256739/step Wall: 25238.4, 0.00256739/step, 0.280273 hours remaining, 209.292969 MB of memory in use. ENERGY: 9607000 556.9174 1747.4520 1707.1115 94.3612 -212373.4532 18083.2591 0.0000 0.0000 34486.5252 -155697.8269 299.0850 -190184.3520 -155602.5340 298.0652 9.4571 40.7545 559870.1892 -9.0631 -9.1332 PRESSURE: 9608000 55.0275 -10.1555 -105.321 -10.1554 -142.93 131.509 -105.32 131.509 38.7687 GPRESSURE: 9608000 95.501 26.9056 -132.391 -99.7858 -120.173 168.834 -47.4823 89.1767 62.858 PRESSAVG: 9608000 -15.3969 30.6586 -1.08728 30.6586 21.5151 -6.77356 -1.08727 -6.77357 -16.3564 GPRESSAVG: 9608000 -15.3656 30.2284 -1.05189 30.383 21.3471 -6.41534 -0.991583 -6.66953 -16.1529 TIMING: 9608000 CPU: 25241, 0.00256917/step Wall: 25241, 0.00256917/step, 0.279754 hours remaining, 209.292969 MB of memory in use. ENERGY: 9608000 612.3237 1783.4571 1717.0096 102.0388 -212866.5042 18439.5675 0.0000 0.0000 34318.2412 -155893.8662 297.6256 -190212.1074 -155797.0341 297.9294 -16.3778 12.7285 561326.0883 -3.4127 -3.3904 LDB: ============= START OF LOAD BALANCING ============== 25244.9 LDB: ============== END OF LOAD BALANCING =============== 25244.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25244.9 LDB: ============= START OF LOAD BALANCING ============== 25245.2 LDB: Largest compute 5839 load 0.022340 is 18.6% of average load 0.119807 LDB: Average compute 0.001332 is 1.1% of average load 0.119807 LDB: TIME 25245.2 LOAD: AVG 0.119807 MAX 0.161521 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.598 MB LDB: TIME 25245.2 LOAD: AVG 0.119807 MAX 0.161521 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.801 MB LDB: TIME 25245.2 LOAD: AVG 0.119807 MAX 0.161521 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.801 MB LDB: ============== END OF LOAD BALANCING =============== 25245.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25245.2 PRESSURE: 9609000 -9.76639 -52.6568 18.2556 -52.657 203.57 20.7915 18.2565 20.7899 54.9173 GPRESSURE: 9609000 -6.65051 -71.8587 30.8171 -22.7955 253.927 37.1534 0.308588 34.9267 102.457 PRESSAVG: 9609000 47.2516 -28.3727 -6.89756 -28.3726 -65.935 26.651 -6.89754 26.651 35.732 GPRESSAVG: 9609000 47.2549 -27.5552 -6.65575 -28.5632 -65.8696 26.3784 -7.44014 26.4639 35.7442 TIMING: 9609000 CPU: 25243.6, 0.00258356/step Wall: 25243.6, 0.00258356/step, 0.280603 hours remaining, 209.097656 MB of memory in use. ENERGY: 9609000 575.6275 1780.7402 1700.3413 114.0352 -212858.4955 18639.0936 0.0000 0.0000 34369.4063 -155679.2513 298.0693 -190048.6576 -155579.7417 297.2680 82.9069 116.5780 561955.9746 5.6829 5.7099 PRESSURE: 9610000 -148.366 -38.1186 -12.527 -38.1193 -59.8824 -61.8962 -12.5281 -61.8956 183.732 GPRESSURE: 9610000 -60.9058 19.5464 -41.448 -101.768 -7.81863 -32.3291 -8.48389 -30.8344 148.491 PRESSAVG: 9610000 29.9431 -25.8055 2.74498 -25.8055 -27.1742 -27.2947 2.74496 -27.2948 14.9771 GPRESSAVG: 9610000 30.0469 -26.0338 1.8511 -25.5823 -27.2703 -26.6054 3.29856 -27.5061 14.93 TIMING: 9610000 CPU: 25246.1, 0.002577/step Wall: 25246.1, 0.002577/step, 0.279175 hours remaining, 209.097656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9610000 594.6767 1787.5735 1700.4950 104.3907 -212401.4329 18370.6845 0.0000 0.0000 34292.4462 -155551.1663 297.4019 -189843.6125 -155459.4458 298.3593 -8.1722 26.5888 560989.7581 5.9153 5.9022 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9610000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9610000 WRITING COORDINATES TO RESTART FILE AT STEP 9610000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9610000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9611000 -9.02641 47.5807 -44.2021 47.5812 174.884 24.8785 -44.203 24.8775 72.7522 GPRESSURE: 9611000 7.94067 124.181 -95.6437 61.9041 210.007 -51.8041 -67.7382 86.3167 129.187 PRESSAVG: 9611000 4.11022 -19.3075 19.825 -19.3075 43.9309 -30.6373 19.8251 -30.6373 -36.344 GPRESSAVG: 9611000 4.01004 -19.4397 19.9883 -19.1012 44.0601 -30.9924 19.9291 -30.7374 -36.2592 TIMING: 9611000 CPU: 25248.8, 0.00261267/step Wall: 25248.8, 0.00261267/step, 0.282313 hours remaining, 209.222656 MB of memory in use. ENERGY: 9611000 603.6200 1854.0568 1734.9346 97.2743 -212734.6255 18445.1957 0.0000 0.0000 34728.8231 -155270.7209 301.1864 -189999.5440 -155179.9594 299.4361 79.5366 115.7115 561596.1757 3.8990 3.9370 PRESSURE: 9612000 334.863 -126.945 16.2094 -126.945 -121.621 78.7972 16.2089 78.797 136.254 GPRESSURE: 9612000 338.467 -127.979 15.8962 -96.4209 -96.7185 -46.741 -1.99181 203.405 196.587 PRESSAVG: 9612000 19.8405 1.39513 -17.5136 1.39513 15.2363 6.52587 -17.5135 6.52591 -36.3014 GPRESSAVG: 9612000 19.894 1.86191 -17.5344 0.778161 15.0742 6.10483 -17.4297 6.80887 -36.4227 TIMING: 9612000 CPU: 25251.3, 0.00256841/step Wall: 25251.3, 0.00256841/step, 0.276818 hours remaining, 209.222656 MB of memory in use. ENERGY: 9612000 614.0489 1856.1544 1731.8234 100.8353 -212881.2274 18429.0369 0.0000 0.0000 34593.4487 -155555.8798 300.0123 -190149.3285 -155458.1246 300.0334 116.4986 146.1118 560577.1904 -0.4082 -0.4848 LDB: ============= START OF LOAD BALANCING ============== 25255.2 LDB: ============== END OF LOAD BALANCING =============== 25255.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25255.3 LDB: ============= START OF LOAD BALANCING ============== 25255.5 LDB: Largest compute 5839 load 0.022115 is 18.5% of average load 0.119698 LDB: Average compute 0.001337 is 1.1% of average load 0.119698 LDB: TIME 25255.5 LOAD: AVG 0.119698 MAX 0.161282 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.16 MB LDB: TIME 25255.5 LOAD: AVG 0.119698 MAX 0.161282 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.234 MB LDB: TIME 25255.5 LOAD: AVG 0.119698 MAX 0.161282 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.234 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25255.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25255.5 PRESSURE: 9613000 19.8898 -13.3297 102.996 -13.3292 -5.85828 -56.6948 102.996 -56.6955 287.024 GPRESSURE: 9613000 49.068 42.3411 129.309 -63.5083 39.5018 -49.9531 96.2273 -86.5506 317.382 PRESSAVG: 9613000 2.1342 -7.59255 1.6075 -7.59257 -5.91353 1.1356 1.60748 1.13561 1.82891 GPRESSAVG: 9613000 2.16293 -7.46633 1.60202 -7.52289 -6.0524 1.30017 1.64871 1.49029 1.77192 TIMING: 9613000 CPU: 25253.9, 0.00258765/step Wall: 25253.9, 0.00258765/step, 0.278172 hours remaining, 208.582031 MB of memory in use. ENERGY: 9613000 583.5786 1831.3329 1726.8457 103.3732 -212510.6799 18444.6285 0.0000 0.0000 34613.8233 -155207.0976 300.1890 -189820.9209 -155118.4555 299.0746 100.3519 135.3172 561933.0788 -0.6501 -0.7059 PRESSURE: 9614000 -65.5418 26.9315 -194.571 26.9298 172.391 -35.5075 -194.572 -35.5067 -94.9196 GPRESSURE: 9614000 -1.14175 26.8157 -172.126 58.4422 185.448 -14.9896 -122.849 -79.0426 -57.7201 PRESSAVG: 9614000 22.4484 2.39438 31.7697 2.39439 17.1582 5.6313 31.7697 5.63121 -24.2199 GPRESSAVG: 9614000 22.2502 2.18019 31.6188 2.61031 17.4664 5.99356 31.3667 5.32725 -24.0648 TIMING: 9614000 CPU: 25256.5, 0.00257846/step Wall: 25256.5, 0.00257846/step, 0.276469 hours remaining, 208.785156 MB of memory in use. ENERGY: 9614000 573.2551 1757.9688 1726.5052 110.8456 -212201.7201 18114.5058 0.0000 0.0000 34739.2965 -155179.3431 301.2772 -189918.6396 -155088.4032 299.3663 3.9765 42.1955 561716.9006 5.1289 5.2172 PRESSURE: 9615000 -131.16 19.2779 -2.94018 19.2783 -216.079 78.9199 -2.93964 78.9201 -29.3381 GPRESSURE: 9615000 -35.9632 -12.0714 -60.9127 91.8392 -145.098 36.2651 -3.26514 133.615 -83.4361 PRESSAVG: 9615000 20.0891 16.8253 31.6673 16.8253 -6.66993 -4.94033 31.6673 -4.94032 -4.56873 GPRESSAVG: 9615000 20.0043 16.7381 32.0889 16.9489 -6.56687 -4.99139 31.8226 -4.90012 -4.58289 TIMING: 9615000 CPU: 25259.1, 0.00257899/step Wall: 25259.1, 0.00257899/step, 0.275809 hours remaining, 208.785156 MB of memory in use. ENERGY: 9615000 598.8406 1771.8524 1717.9468 104.7331 -212298.6643 18032.0186 0.0000 0.0000 34550.0028 -155523.2701 299.6355 -190073.2729 -155427.0181 299.0714 -125.5258 -88.1657 562360.9096 2.9501 2.9515 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9615000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9615000 WRITING COORDINATES TO RESTART FILE AT STEP 9615000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9615000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9616000 -111.238 -67.0833 31.1718 -67.0844 -111.654 -64.2188 31.1728 -64.2189 -211.028 GPRESSURE: 9616000 -99.1606 -91.8413 -76.2356 55.9169 -64.2571 5.56224 74.4585 -83.5273 -178.723 PRESSAVG: 9616000 6.50573 13.7745 20.7336 13.7745 10.5726 -6.79845 20.7336 -6.79842 -28.7352 GPRESSAVG: 9616000 6.76889 13.9888 20.2686 13.2712 10.4379 -6.63506 20.6576 -6.9282 -28.7783 TIMING: 9616000 CPU: 25261.7, 0.00260366/step Wall: 25261.7, 0.00260366/step, 0.277724 hours remaining, 208.785156 MB of memory in use. ENERGY: 9616000 555.0573 1831.8258 1723.4636 98.7176 -211905.5272 17806.1226 0.0000 0.0000 34264.2647 -155626.0756 297.1575 -189890.3403 -155532.7161 298.3504 -144.6401 -114.0468 562412.2057 -3.8856 -3.8572 LDB: ============= START OF LOAD BALANCING ============== 25265.6 LDB: ============== END OF LOAD BALANCING =============== 25265.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25265.6 LDB: ============= START OF LOAD BALANCING ============== 25265.9 LDB: Largest compute 5839 load 0.022125 is 18.5% of average load 0.119715 LDB: Average compute 0.001332 is 1.1% of average load 0.119715 LDB: TIME 25265.9 LOAD: AVG 0.119715 MAX 0.162485 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.359 MB LDB: TIME 25265.9 LOAD: AVG 0.119715 MAX 0.162485 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.359 MB LDB: TIME 25265.9 LOAD: AVG 0.119715 MAX 0.162485 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.359 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25265.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25265.9 PRESSURE: 9617000 -97.1395 36.5814 -169.617 36.5809 234.972 -48.4843 -169.616 -48.4851 -115.579 GPRESSURE: 9617000 -48.1635 86.4465 -146.687 -3.85397 263.114 -26.5445 -125.773 -27.6207 -85.473 PRESSAVG: 9617000 -18.097 -10.9356 -17.7721 -10.9356 -47.3042 -15.4863 -17.7721 -15.4863 39.8774 GPRESSAVG: 9617000 -18.3216 -11.2189 -17.714 -10.4227 -47.3515 -15.5769 -17.5964 -15.5178 40.0809 TIMING: 9617000 CPU: 25264.3, 0.00259752/step Wall: 25264.3, 0.00259752/step, 0.276347 hours remaining, 207.835938 MB of memory in use. ENERGY: 9617000 588.7846 1871.1552 1699.4413 90.0261 -212613.6683 18428.5002 0.0000 0.0000 34359.0496 -155576.7112 297.9795 -189935.7608 -155481.4317 298.2806 7.4179 43.1590 562238.8404 -8.5079 -8.5308 PRESSURE: 9618000 -44.4069 -91.0111 59.7729 -91.0108 -95.3753 -22.8469 59.7722 -22.8483 -330.663 GPRESSURE: 9618000 -34.558 -8.68423 27.7639 -53.188 -10.2145 -38.1155 46.5889 -78.4881 -321.63 PRESSAVG: 9618000 -16.3906 6.54423 -28.4543 6.54423 18.7382 41.4252 -28.4543 41.4252 -10.4025 GPRESSAVG: 9618000 -16.2682 6.5386 -28.1502 6.3821 18.9299 41.4644 -28.9901 41.8653 -10.5867 TIMING: 9618000 CPU: 25266.8, 0.00257782/step Wall: 25266.8, 0.00257782/step, 0.273536 hours remaining, 208.109375 MB of memory in use. ENERGY: 9618000 601.6814 1797.0653 1697.1933 90.2930 -212105.8633 18030.3251 0.0000 0.0000 34392.3776 -155496.9277 298.2685 -189889.3053 -155401.3665 298.4887 -156.8150 -122.1341 561072.0807 -2.6849 -2.6416 PRESSURE: 9619000 104.327 130.739 66.6834 130.739 -164.053 35.0736 66.6838 35.0736 -162.836 GPRESSURE: 9619000 164.402 86.2007 34.1336 112.498 -124.855 17.8246 52.2519 119.726 -177.267 PRESSAVG: 9619000 20.3109 -24.2922 -10.7153 -24.2921 -24.4553 3.57539 -10.7153 3.57542 3.96516 GPRESSAVG: 9619000 20.1499 -24.1184 -11.1718 -24.9156 -24.1856 3.83851 -10.4993 3.01587 3.88147 TIMING: 9619000 CPU: 25269.4, 0.00258314/step Wall: 25269.4, 0.00258314/step, 0.273382 hours remaining, 208.109375 MB of memory in use. ENERGY: 9619000 620.1176 1798.7734 1706.5305 98.7308 -212293.8414 18096.7812 0.0000 0.0000 34538.1491 -155434.7589 299.5327 -189972.9080 -155335.5133 299.1587 -74.1871 -45.9067 561715.7362 -0.0598 -0.0514 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9620000 WRITING COORDINATES TO RESTART FILE AT STEP 9620000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9620000 234.994 245.979 -128.791 245.977 -333.31 -35.4265 -128.79 -35.4258 -186.657 GPRESSURE: 9620000 202.722 193.195 -229.217 274.816 -265.071 -44.2993 -117.027 -41.611 -127.887 PRESSAVG: 9620000 51.0267 21.34 -5.96578 21.34 -23.5462 37.6734 -5.96577 37.6734 -1.69994 GPRESSAVG: 9620000 51.2601 21.2228 -6.31234 21.6014 -23.6984 37.4048 -5.58764 37.8995 -1.56434 TIMING: 9620000 CPU: 25272.1, 0.00262502/step Wall: 25272.1, 0.00262502/step, 0.277085 hours remaining, 208.109375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9620000 617.8030 1758.0355 1740.8677 104.8051 -211884.6024 18024.4046 0.0000 0.0000 34744.9130 -154893.7735 301.3259 -189638.6865 -154804.0926 299.6719 -94.9911 -63.4122 564244.7916 8.5935 8.6658 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9620000 WRITING VELOCITIES TO RESTART FILE AT STEP 9620000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 25276 LDB: ============== END OF LOAD BALANCING =============== 25276 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25276 LDB: ============= START OF LOAD BALANCING ============== 25276.3 LDB: Largest compute 5839 load 0.023734 is 19.8% of average load 0.119689 LDB: Average compute 0.001336 is 1.1% of average load 0.119689 LDB: TIME 25276.3 LOAD: AVG 0.119689 MAX 0.161569 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.148 MB LDB: TIME 25276.3 LOAD: AVG 0.119689 MAX 0.161569 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.152 MB LDB: TIME 25276.3 LOAD: AVG 0.119689 MAX 0.161569 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.152 MB LDB: ============== END OF LOAD BALANCING =============== 25276.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25276.3 PRESSURE: 9621000 96.367 -78.3411 66.2258 -78.3411 -77.0034 -22.2403 66.226 -22.2405 126.63 GPRESSURE: 9621000 95.9194 -57.6677 65.0699 -59.13 -59.9778 22.7335 58.7564 -77.3745 215.126 PRESSAVG: 9621000 37.0793 -32.4984 -3.44305 -32.4984 -27.2504 -16.1793 -3.44305 -16.1792 -24.0996 GPRESSAVG: 9621000 36.874 -32.3613 -3.24837 -32.1966 -27.3052 -15.9002 -3.61874 -16.1681 -24.1467 TIMING: 9621000 CPU: 25274.7, 0.00259575/step Wall: 25274.7, 0.00259575/step, 0.273275 hours remaining, 207.750000 MB of memory in use. ENERGY: 9621000 621.8865 1767.9903 1730.4800 100.9154 -212525.0110 18529.1707 0.0000 0.0000 34656.2464 -155118.3218 300.5569 -189774.5682 -155020.4728 300.2850 48.6646 83.6893 564448.7293 -4.7569 -4.8593 PRESSURE: 9622000 -151.137 -84.536 -158.149 -84.5356 -188.889 -86.0316 -158.15 -86.0312 -168.642 GPRESSURE: 9622000 -61.5707 -42.6182 -175.852 -139.441 -178.46 -30.5575 -84.5584 -168.528 -173.927 PRESSAVG: 9622000 -13.6884 13.6303 -15.9726 13.6302 -1.87353 10.0347 -15.9726 10.0348 10.6821 GPRESSAVG: 9622000 -13.6295 13.1901 -15.4815 14.2137 -2.19166 10.0032 -16.1646 9.78949 10.6985 TIMING: 9622000 CPU: 25277.2, 0.00256883/step Wall: 25277.2, 0.00256883/step, 0.269727 hours remaining, 207.832031 MB of memory in use. ENERGY: 9622000 599.0831 1815.9396 1711.9933 104.3579 -212080.1231 18114.7731 0.0000 0.0000 34518.9916 -155214.9846 299.3666 -189733.9762 -155122.8461 299.5176 -169.5559 -137.9857 564339.2787 -1.6266 -1.7075 PRESSURE: 9623000 -147.141 21.4909 -101.862 21.4911 -64.2373 6.49447 -101.861 6.49478 11.2002 GPRESSURE: 9623000 -98.8118 34.9646 -122.882 -67.5932 -36.3891 73.6658 -26.8664 -33.1385 37.2851 PRESSAVG: 9623000 25.7829 5.52291 11.6907 5.52289 -42.3221 5.30046 11.6907 5.30041 12.4702 GPRESSAVG: 9623000 25.9273 5.82681 11.3662 4.79642 -42.014 5.66161 11.9336 4.97639 12.2006 TIMING: 9623000 CPU: 25279.8, 0.0025715/step Wall: 25279.8, 0.0025715/step, 0.269293 hours remaining, 207.886719 MB of memory in use. ENERGY: 9623000 580.8251 1793.3788 1706.4094 113.0417 -212118.3808 18182.6429 0.0000 0.0000 34425.6730 -155316.4099 298.5573 -189742.0829 -155224.6376 299.5359 -66.7262 -32.6386 563080.7227 -1.3564 -1.2954 PRESSURE: 9624000 -133.19 40.2579 40.3275 40.2587 -233.983 33.7462 40.3285 33.7482 -142.919 GPRESSURE: 9624000 -84.456 48.2716 80.1334 -15.8615 -185.015 47.5579 -1.96918 74.9926 -159.606 PRESSAVG: 9624000 24.5952 -21.1546 -19.0821 -21.1546 -10.8108 -9.9377 -19.0821 -9.93775 -9.08841 GPRESSAVG: 9624000 24.6532 -21.329 -18.9832 -20.6894 -10.8727 -10.5148 -19.0481 -9.30771 -9.04728 TIMING: 9624000 CPU: 25282.4, 0.00257473/step Wall: 25282.4, 0.00257473/step, 0.268916 hours remaining, 207.886719 MB of memory in use. ENERGY: 9624000 619.1149 1830.8161 1700.4607 91.6710 -211852.5177 17939.0857 0.0000 0.0000 34288.9804 -155382.3888 297.3718 -189671.3691 -155290.8006 298.7568 -170.0305 -143.0258 563397.9208 1.5653 1.5778 LDB: ============= START OF LOAD BALANCING ============== 25286.3 LDB: ============== END OF LOAD BALANCING =============== 25286.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25286.3 LDB: ============= START OF LOAD BALANCING ============== 25286.6 LDB: Largest compute 5839 load 0.021921 is 18.3% of average load 0.119730 LDB: Average compute 0.001338 is 1.1% of average load 0.119730 LDB: TIME 25286.6 LOAD: AVG 0.11973 MAX 0.162573 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.09 MB LDB: TIME 25286.6 LOAD: AVG 0.11973 MAX 0.162573 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.293 MB LDB: TIME 25286.6 LOAD: AVG 0.11973 MAX 0.162573 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.293 MB LDB: ============== END OF LOAD BALANCING =============== 25286.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25286.6 PRESSURE: 9625000 40.622 -91.2764 197.428 -91.2751 373.79 31.2485 197.429 31.247 111.545 GPRESSURE: 9625000 109.938 -76.6764 174.781 -113.858 305.065 -87.3774 159.738 129.574 205.154 PRESSAVG: 9625000 10.5792 11.39 12.9534 11.39 10.6108 -3.18034 12.9534 -3.18031 -7.36374 GPRESSAVG: 9625000 10.591 11.1664 13.0905 11.0603 10.5157 -3.08488 12.7622 -3.24246 -7.31335 TIMING: 9625000 CPU: 25285, 0.00260151/step Wall: 25285, 0.00260151/step, 0.270991 hours remaining, 208.406250 MB of memory in use. ENERGY: 9625000 632.0864 1820.4483 1698.8621 100.5213 -212682.9595 18546.3758 0.0000 0.0000 34610.2879 -155274.3777 300.1584 -189884.6656 -155187.2158 298.8598 175.3191 206.7190 560569.6010 4.6087 4.5978 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9625000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9625000 WRITING COORDINATES TO RESTART FILE AT STEP 9625000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9625000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9626000 68.8301 25.2956 202.792 25.295 -115.725 30.8267 202.792 30.8277 14.1641 GPRESSURE: 9626000 97.9921 48.0024 244.153 30.0799 -86.3387 30.5484 200.875 10.6262 51.9527 PRESSAVG: 9626000 -0.907081 -3.60687 25.604 -3.6069 35.3103 -49.6237 25.604 -49.6237 -32.1409 GPRESSAVG: 9626000 -1.14262 -3.22614 25.3979 -4.05745 35.2859 -49.7445 25.5073 -49.2581 -32.0229 TIMING: 9626000 CPU: 25288.3, 0.00337628/step Wall: 25288.3, 0.00337628/step, 0.350758 hours remaining, 208.609375 MB of memory in use. ENERGY: 9626000 638.2446 1847.0718 1700.3958 105.2111 -212398.3110 18353.5213 0.0000 0.0000 34606.6395 -155147.2269 300.1267 -189753.8665 -155054.7560 299.9076 -10.9101 21.2020 561425.0084 0.7541 0.7068 PRESSURE: 9627000 -84.8882 196.888 29.7954 196.889 -187.425 64.8929 29.7956 64.8928 -165.317 GPRESSURE: 9627000 -31.2123 173.875 -28.5337 88.7346 -173.986 142.318 67.1235 101.215 -130.013 PRESSAVG: 9627000 37.4025 -14.3538 35.9226 -14.3538 -9.27601 -4.83837 35.9226 -4.8383 -21.6978 GPRESSAVG: 9627000 37.442 -14.1528 35.9303 -14.0819 -9.40793 -4.61713 35.8155 -5.12652 -21.5501 TIMING: 9627000 CPU: 25290.9, 0.0025685/step Wall: 25290.9, 0.0025685/step, 0.266125 hours remaining, 208.609375 MB of memory in use. ENERGY: 9627000 615.1866 1806.4335 1690.2172 104.9931 -211962.3385 17905.5927 0.0000 0.0000 34261.8097 -155578.1056 297.1362 -189839.9153 -155497.6528 298.6276 -145.8768 -111.7373 563703.8930 2.1429 2.1613 PRESSURE: 9628000 87.8161 72.5492 30.2213 72.5494 121.665 69.3725 30.2213 69.3723 93.2145 GPRESSURE: 9628000 95.3073 68.0015 21.2792 98.8524 142.395 13.7508 -2.31086 122.259 157.118 PRESSAVG: 9628000 12.6464 2.31859 15.1046 2.3186 32.0273 -25.6766 15.1045 -25.6766 -36.1836 GPRESSAVG: 9628000 12.793 2.14472 14.4571 2.72832 32.1216 -25.6288 15.6539 -25.3764 -36.4568 TIMING: 9628000 CPU: 25293.5, 0.00257486/step Wall: 25293.5, 0.00257486/step, 0.266069 hours remaining, 208.609375 MB of memory in use. ENERGY: 9628000 582.3196 1778.7590 1712.7872 103.5991 -212920.0309 18437.3459 0.0000 0.0000 34419.6333 -155885.5868 298.5049 -190305.2201 -155794.5728 297.9135 100.8986 131.6067 560581.5942 2.8300 2.8193 LDB: ============= START OF LOAD BALANCING ============== 25297.4 LDB: ============== END OF LOAD BALANCING =============== 25297.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25297.4 LDB: ============= START OF LOAD BALANCING ============== 25297.7 LDB: Largest compute 5839 load 0.022126 is 18.5% of average load 0.119670 LDB: Average compute 0.001335 is 1.1% of average load 0.119670 LDB: TIME 25297.7 LOAD: AVG 0.11967 MAX 0.1626 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.121 MB LDB: TIME 25297.7 LOAD: AVG 0.11967 MAX 0.1626 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.121 MB LDB: TIME 25297.7 LOAD: AVG 0.11967 MAX 0.1626 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.121 MB LDB: ============== END OF LOAD BALANCING =============== 25297.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25297.7 PRESSURE: 9629000 -373.332 -17.3635 99.0926 -17.3634 106.214 181.787 99.0921 181.786 131 GPRESSURE: 9629000 -313.591 -49.4136 121.694 -75.4658 74.4578 166.821 -25.8888 121.94 201.426 PRESSAVG: 9629000 -10.5035 16.8124 -14.0553 16.8124 2.94908 13.4414 -14.0553 13.4414 10.1191 GPRESSAVG: 9629000 -10.5779 16.6892 -13.5212 16.9163 2.81882 13.2982 -14.6149 12.9809 10.5433 TIMING: 9629000 CPU: 25296.1, 0.00258643/step Wall: 25296.1, 0.00258643/step, 0.266546 hours remaining, 207.820312 MB of memory in use. ENERGY: 9629000 581.8097 1774.3427 1717.1426 97.4363 -212365.0448 18242.5580 0.0000 0.0000 34269.9921 -155681.7634 297.2071 -189951.7555 -155592.9652 298.4004 -45.3729 -12.5693 561957.7658 0.8549 0.9281 PRESSURE: 9630000 -88.0362 -34.1874 33.289 -34.1871 -286.984 33.1761 33.2892 33.1762 15.0164 GPRESSURE: 9630000 -108.121 22.5168 84.602 -58.6593 -229.783 -11.6193 -6.22122 -6.86843 67.5121 PRESSAVG: 9630000 -24.1007 14.6409 -0.505474 14.6408 16.544 1.75744 -0.505495 1.75746 13.7281 GPRESSAVG: 9630000 -24.0599 14.943 -0.382107 14.4974 16.5534 1.81871 -0.451383 1.76365 13.7438 TIMING: 9630000 CPU: 25298.6, 0.00257475/step Wall: 25298.6, 0.00257475/step, 0.264627 hours remaining, 207.820312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9630000 568.3976 1783.8337 1690.7114 101.5090 -212471.3264 18288.2283 0.0000 0.0000 34301.1331 -155737.5133 297.4772 -190038.6464 -155639.2383 298.3960 -120.0012 -90.1307 562420.0206 2.0572 2.0791 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9630000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9630000 WRITING COORDINATES TO RESTART FILE AT STEP 9630000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9630000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9631000 73.9669 -153.519 72.0506 -153.519 184.745 120.026 72.0506 120.027 24.7729 GPRESSURE: 9631000 146.365 -136.513 44.91 -152.999 196.717 148.575 112.268 93.8509 25.7536 PRESSAVG: 9631000 -5.61384 -21.5787 -0.628428 -21.5786 16.8306 -8.99939 -0.628397 -8.99938 -8.20555 GPRESSAVG: 9631000 -5.37105 -21.6161 -1.08085 -21.3357 16.4376 -9.28471 -0.511281 -8.7394 -8.30899 TIMING: 9631000 CPU: 25301.2, 0.00258861/step Wall: 25301.2, 0.00258861/step, 0.265332 hours remaining, 207.820312 MB of memory in use. ENERGY: 9631000 573.7351 1817.6240 1730.7269 119.1736 -212550.4923 18357.4276 0.0000 0.0000 34252.3960 -155699.4089 297.0545 -189951.8050 -155599.1320 298.4445 94.4950 122.9452 561081.2644 1.0037 0.9192 PRESSURE: 9632000 -9.39793 88.2975 14.4411 88.2981 20.8239 1.45726 14.4399 1.45669 -26.8897 GPRESSURE: 9632000 -37.2537 67.3423 15.9361 74.2307 112.388 -18.378 29.951 -7.66024 9.93134 PRESSAVG: 9632000 22.9623 -0.281009 10.6203 -0.280991 0.231758 -3.07623 10.6203 -3.07619 -9.75956 GPRESSAVG: 9632000 23.1064 -0.0351222 10.7215 -0.771003 0.731062 -2.89368 10.5597 -3.21141 -10.2963 TIMING: 9632000 CPU: 25303.8, 0.00257482/step Wall: 25303.8, 0.00257482/step, 0.263204 hours remaining, 207.820312 MB of memory in use. ENERGY: 9632000 579.9321 1817.2163 1729.7377 102.6191 -212799.8184 18432.8457 0.0000 0.0000 34371.9496 -155765.5179 298.0914 -190137.4675 -155676.7823 297.8925 -5.1546 28.3554 562113.6428 4.4782 4.5138 LDB: ============= START OF LOAD BALANCING ============== 25307.7 LDB: ============== END OF LOAD BALANCING =============== 25307.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25307.7 LDB: ============= START OF LOAD BALANCING ============== 25308 LDB: Largest compute 5839 load 0.022065 is 18.4% of average load 0.119703 LDB: Average compute 0.001335 is 1.1% of average load 0.119703 LDB: TIME 25308 LOAD: AVG 0.119703 MAX 0.162941 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.316 MB LDB: TIME 25308 LOAD: AVG 0.119703 MAX 0.162941 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.52 MB LDB: TIME 25308 LOAD: AVG 0.119703 MAX 0.162941 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.52 MB LDB: ============== END OF LOAD BALANCING =============== 25308 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25308 PRESSURE: 9633000 -35.9407 -11.603 -40.3626 -11.6024 -128.041 -80.3121 -40.3622 -80.3132 124.21 GPRESSURE: 9633000 -29.5175 -6.25957 1.27347 8.5975 -37.549 -71.8271 -51.1284 -164.046 115.136 PRESSAVG: 9633000 -44.1102 -0.865438 -13.7388 -0.865432 21.6826 -6.41073 -13.7388 -6.41071 25.1084 GPRESSAVG: 9633000 -44.2405 -1.00493 -13.4759 -0.27765 21.6769 -6.19705 -14.194 -6.39294 25.483 TIMING: 9633000 CPU: 25306.4, 0.00259291/step Wall: 25306.4, 0.00259291/step, 0.264332 hours remaining, 207.890625 MB of memory in use. ENERGY: 9633000 580.5701 1767.9867 1696.4842 100.9541 -212522.9140 18331.0699 0.0000 0.0000 34519.8773 -155525.9717 299.3743 -190045.8490 -155434.3199 298.1485 -13.2574 16.0230 562117.6909 0.8936 0.9731 PRESSURE: 9634000 244.115 108.116 -39.2736 108.115 109.171 -64.8183 -39.2735 -64.8175 240.08 GPRESSURE: 9634000 307.896 107.652 -56.6273 166.034 172.508 -51.7399 -25.8075 -84.0071 220.799 PRESSAVG: 9634000 -2.82544 -20.1463 -7.83188 -20.1463 -1.88547 -56.2464 -7.83183 -56.2464 -2.85912 GPRESSAVG: 9634000 -2.71324 -20.1135 -7.59383 -20.4861 -1.95619 -56.5808 -7.40161 -56.1974 -2.92163 TIMING: 9634000 CPU: 25309, 0.0025697/step Wall: 25309, 0.0025697/step, 0.261253 hours remaining, 208.171875 MB of memory in use. ENERGY: 9634000 599.9031 1808.7741 1704.4628 89.8481 -213184.9207 18733.3185 0.0000 0.0000 34610.9800 -155637.6341 300.1644 -190248.6141 -155550.3062 298.5850 197.7888 233.7344 560839.7736 -2.5233 -2.5304 PRESSURE: 9635000 45.4143 -84.7138 58.0709 -84.7139 37.9689 -53.1548 58.0704 -53.1532 -2.27047 GPRESSURE: 9635000 75.7435 -132.398 84.7132 -34.828 72.2349 5.28489 49.712 -58.9172 23.5212 PRESSAVG: 9635000 18.7059 -12.7868 -6.63002 -12.7868 27.0901 5.38847 -6.63004 5.38851 -37.1902 GPRESSAVG: 9635000 18.814 -12.7523 -6.64065 -12.9573 26.9725 5.72944 -6.66268 5.41161 -37.1657 TIMING: 9635000 CPU: 25311.6, 0.00257479/step Wall: 25311.6, 0.00257479/step, 0.261055 hours remaining, 208.171875 MB of memory in use. ENERGY: 9635000 577.2784 1882.7723 1704.8390 110.4453 -212750.8703 18327.3455 0.0000 0.0000 34535.3900 -155612.7999 299.5088 -190148.1899 -155523.9722 298.6201 27.0376 57.1665 560305.6722 2.8686 2.8736 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9635000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9635000 WRITING COORDINATES TO RESTART FILE AT STEP 9635000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9635000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9636000 254.932 -71.6186 -39.9765 -71.6181 -64.2903 93.3458 -39.9749 93.3457 -239.094 GPRESSURE: 9636000 209.144 45.9899 -22.5381 -78.6509 3.27529 68.4782 1.55465 25.1741 -175.238 PRESSAVG: 9636000 16.2562 19.7924 -1.82832 19.7924 -2.20151 10.5395 -1.8283 10.5395 -10.3966 GPRESSAVG: 9636000 16.2018 19.7786 -1.81022 19.7778 -2.04815 10.5292 -1.92026 10.2666 -10.4228 TIMING: 9636000 CPU: 25314.2, 0.00267082/step Wall: 25314.2, 0.00267082/step, 0.27005 hours remaining, 208.171875 MB of memory in use. ENERGY: 9636000 619.7385 1851.6409 1699.1166 111.7122 -212340.7945 18119.9917 0.0000 0.0000 34435.1222 -155503.4724 298.6392 -189938.5946 -155406.6151 298.5355 -16.1509 12.3938 561909.3706 1.2194 1.2436 LDB: ============= START OF LOAD BALANCING ============== 25318.1 LDB: ============== END OF LOAD BALANCING =============== 25318.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25318.2 LDB: ============= START OF LOAD BALANCING ============== 25318.4 LDB: Largest compute 5839 load 0.022104 is 18.5% of average load 0.119735 LDB: Average compute 0.001339 is 1.1% of average load 0.119735 LDB: TIME 25318.4 LOAD: AVG 0.119735 MAX 0.161666 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 210.535 MB LDB: TIME 25318.4 LOAD: AVG 0.119735 MAX 0.161666 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.68 MB LDB: TIME 25318.4 LOAD: AVG 0.119735 MAX 0.161666 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.68 MB LDB: ============== END OF LOAD BALANCING =============== 25318.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25318.4 PRESSURE: 9637000 15.8121 107.958 -10.4999 107.958 -44.2621 1.63844 -10.5001 1.63958 -139.837 GPRESSURE: 9637000 85.3652 158.284 -109.856 31.9268 -83.0328 20.5049 88.8186 -28.724 -78.9965 PRESSAVG: 9637000 7.97825 18.2058 19.4986 18.2058 -5.76823 -32.6094 19.4986 -32.6093 -20.7142 GPRESSAVG: 9637000 8.08457 18.2203 19.6484 18.7147 -5.76932 -32.8952 19.6322 -32.1162 -20.7614 TIMING: 9637000 CPU: 25316.8, 0.00259311/step Wall: 25316.8, 0.00259311/step, 0.261472 hours remaining, 208.648438 MB of memory in use. ENERGY: 9637000 608.5805 1800.6988 1712.9581 99.7449 -212474.3388 18249.3555 0.0000 0.0000 34502.5617 -155500.4394 299.2241 -190003.0011 -155406.7579 298.4752 -56.0958 -25.5547 560616.9222 -6.1680 -6.1487 PRESSURE: 9638000 30.4337 -16.4365 -151.677 -16.4356 22.2318 94.2198 -151.676 94.2187 -221.386 GPRESSURE: 9638000 62.4851 -15.3391 -88.9404 -38.577 115.849 149.265 -99.1386 90.6811 -241.765 PRESSAVG: 9638000 29.6329 13.5587 -34.1227 13.5587 -12.4462 -5.82345 -34.1227 -5.82344 -28.8419 GPRESSAVG: 9638000 29.7976 13.4702 -34.328 13.3018 -12.3406 -5.82207 -33.9904 -5.70278 -28.984 TIMING: 9638000 CPU: 25319.4, 0.00257333/step Wall: 25319.4, 0.00257333/step, 0.258763 hours remaining, 208.851562 MB of memory in use. ENERGY: 9638000 601.2632 1813.8359 1702.0149 88.2611 -212326.0619 18196.4840 0.0000 0.0000 34319.1384 -155605.0644 297.6334 -189924.2029 -155513.0150 298.1622 -56.2403 -21.1436 563013.5338 -3.8851 -3.8423 PRESSURE: 9639000 134.947 -0.665114 49.477 -0.665094 -93.9378 -56.5438 49.4786 -56.5426 -217.556 GPRESSURE: 9639000 153.536 -45.1185 49.4063 47.3998 7.66338 -56.7617 130.391 -4.13025 -244.381 PRESSAVG: 9639000 -25.7673 -4.36104 -22.347 -4.36103 7.50828 -10.3472 -22.347 -10.3472 21.4652 GPRESSAVG: 9639000 -26.1384 -4.46783 -22.5049 -3.99135 7.52778 -10.2514 -22.5718 -10.568 21.4517 TIMING: 9639000 CPU: 25322, 0.00257642/step Wall: 25322, 0.00257642/step, 0.258358 hours remaining, 208.851562 MB of memory in use. ENERGY: 9639000 607.2424 1797.2811 1715.4769 91.7170 -212870.1619 18398.9074 0.0000 0.0000 34468.1773 -155791.3598 298.9259 -190259.5371 -155703.5744 298.1353 -58.8488 -27.7272 562547.1671 1.0687 0.9470 PRESSURE: 9640000 -149.698 47.7451 -23.9651 47.7437 -64.687 73.0433 -23.9647 73.0435 -23.3813 GPRESSURE: 9640000 -109.87 25.7873 -21.6011 26.1352 -28.5324 114.219 -126.816 16.3208 4.1979 PRESSAVG: 9640000 -3.076 -13.6167 12.7992 -13.6167 -18.731 18.8978 12.7992 18.8978 27.1606 GPRESSAVG: 9640000 -3.14992 -13.3347 12.8594 -14.247 -18.6936 18.9807 12.8921 18.9795 27.2564 TIMING: 9640000 CPU: 25324.5, 0.00257913/step Wall: 25324.5, 0.00257913/step, 0.257913 hours remaining, 208.851562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9640000 594.8717 1827.7617 1713.8278 105.9505 -212461.7947 18371.0879 0.0000 0.0000 34417.0258 -155431.2692 298.4823 -189848.2950 -155341.7566 298.5590 -79.2556 -44.7348 562656.9687 1.7845 1.8043 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9640000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9640000 WRITING COORDINATES TO RESTART FILE AT STEP 9640000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9640000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 25328.5 LDB: ============== END OF LOAD BALANCING =============== 25328.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25328.5 LDB: ============= START OF LOAD BALANCING ============== 25328.8 LDB: Largest compute 5839 load 0.022337 is 18.7% of average load 0.119707 LDB: Average compute 0.001335 is 1.1% of average load 0.119707 LDB: TIME 25328.8 LOAD: AVG 0.119707 MAX 0.160571 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.105 MB LDB: TIME 25328.8 LOAD: AVG 0.119707 MAX 0.160571 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.125 MB LDB: TIME 25328.8 LOAD: AVG 0.119707 MAX 0.160571 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.125 MB LDB: ============== END OF LOAD BALANCING =============== 25328.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25328.8 PRESSURE: 9641000 157.466 -139.838 -124.037 -139.838 160.994 20.3091 -124.037 20.3082 134.236 GPRESSURE: 9641000 171.026 -133.369 -32.1717 -101.324 221.203 149.678 -206.101 9.21886 164.966 PRESSAVG: 9641000 -37.4632 -8.43423 -19.2156 -8.43424 -22.2691 0.750423 -19.2156 0.750437 59.5236 GPRESSAVG: 9641000 -37.6852 -8.43625 -19.2124 -8.10021 -22.2913 0.681594 -19.5589 0.557263 59.8984 TIMING: 9641000 CPU: 25327.2, 0.00264823/step Wall: 25327.2, 0.00264823/step, 0.264088 hours remaining, 207.570312 MB of memory in use. ENERGY: 9641000 632.3055 1808.9252 1722.7269 93.9377 -212953.2663 18590.0922 0.0000 0.0000 34585.1744 -155520.1044 299.9406 -190105.2788 -155419.0105 298.9981 150.8990 185.7316 560588.9916 -0.0696 -0.0260 PRESSURE: 9642000 72.2051 -72.5804 -5.64078 -72.5804 -325.622 136.632 -5.64109 136.632 -151.295 GPRESSURE: 9642000 146.132 -64.4785 10.7907 -85.2087 -318.829 176.394 -9.63256 124.828 -141.408 PRESSAVG: 9642000 10.7351 13.7969 -6.40397 13.7968 6.7072 -2.02713 -6.40396 -2.0271 -2.83448 GPRESSAVG: 9642000 10.9672 13.7294 -6.58955 13.8004 6.68412 -2.25248 -6.09787 -1.72247 -3.09214 TIMING: 9642000 CPU: 25329.8, 0.00257342/step Wall: 25329.8, 0.00257342/step, 0.255912 hours remaining, 207.570312 MB of memory in use. ENERGY: 9642000 600.7219 1791.4144 1719.0314 102.7941 -212604.0249 18231.3966 0.0000 0.0000 34490.2466 -155668.4199 299.1173 -190158.6665 -155574.4152 297.8634 -134.9042 -104.7016 563006.1609 4.8693 4.8531 PRESSURE: 9643000 12.4137 -46.898 42.9038 -46.8978 -140.638 -28.2693 42.9026 -28.2684 -6.43886 GPRESSURE: 9643000 31.94 -118.972 37.9234 2.14455 -140.682 -87.8454 -18.0659 -4.7388 62.7978 PRESSAVG: 9643000 -29.421 -6.0139 -2.9984 -6.01389 18.2892 4.33734 -2.99843 4.33732 1.8272 GPRESSAVG: 9643000 -29.512 -6.11535 -2.59011 -5.88081 18.3234 5.0716 -2.96359 4.25964 2.01834 TIMING: 9643000 CPU: 25332.3, 0.00256191/step Wall: 25332.3, 0.00256191/step, 0.254056 hours remaining, 207.570312 MB of memory in use. ENERGY: 9643000 589.5899 1761.3271 1714.3828 114.9390 -212646.5698 18310.9920 0.0000 0.0000 34373.4322 -155781.9068 298.1042 -190155.3389 -155691.1702 297.6816 -44.8878 -15.3147 561734.1181 -3.1015 -3.0568 PRESSURE: 9644000 91.4747 -81.7408 24.4293 -81.7401 34.2382 74.4799 24.43 74.48 69.8925 GPRESSURE: 9644000 168.247 -121.034 108.759 -60.8855 65.9214 17.3093 29.6103 56.0082 52.0577 PRESSAVG: 9644000 -3.71391 -3.72646 -7.60807 -3.72645 27.8359 20.3018 -7.60805 20.3018 -26.9915 GPRESSAVG: 9644000 -3.59396 -3.50752 -7.78126 -4.0165 27.8747 19.7205 -7.73464 20.6065 -27.0309 TIMING: 9644000 CPU: 25334.9, 0.00257269/step Wall: 25334.9, 0.00257269/step, 0.254411 hours remaining, 207.570312 MB of memory in use. ENERGY: 9644000 578.5216 1819.5908 1708.4292 111.1418 -212434.5553 18325.2573 0.0000 0.0000 34517.9586 -155373.6559 299.3576 -189891.6145 -155282.2176 298.5701 65.2018 95.4086 563509.0782 -0.9565 -0.9167 LDB: ============= START OF LOAD BALANCING ============== 25338.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 25338.8 LDB: =============== DONE WITH MIGRATION ================ 25338.8 LDB: ============= START OF LOAD BALANCING ============== 25339.1 LDB: Largest compute 5839 load 0.022067 is 18.4% of average load 0.119782 LDB: Average compute 0.001337 is 1.1% of average load 0.119782 LDB: TIME 25339.1 LOAD: AVG 0.119782 MAX 0.162161 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.883 MB LDB: TIME 25339.1 LOAD: AVG 0.119782 MAX 0.162161 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.953 MB LDB: TIME 25339.1 LOAD: AVG 0.119782 MAX 0.162161 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.953 MB LDB: ============== END OF LOAD BALANCING =============== 25339.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25339.1 PRESSURE: 9645000 -190.624 146.835 -98.0162 146.834 -287.115 -68.6928 -98.0171 -68.693 -348.101 GPRESSURE: 9645000 -91.9907 91.215 -95.9344 128.752 -327.641 -71.3657 -152.374 -50.0421 -305.986 PRESSAVG: 9645000 0.533713 -2.14712 -11.3276 -2.14709 8.2455 5.29062 -11.3276 5.29056 -22.1127 GPRESSAVG: 9645000 0.407221 -2.71255 -11.3669 -1.85821 8.35714 5.75423 -11.1653 4.80331 -22.1672 TIMING: 9645000 CPU: 25337.5, 0.00259186/step Wall: 25337.5, 0.00259186/step, 0.255586 hours remaining, 208.136719 MB of memory in use. ENERGY: 9645000 633.5593 1762.8228 1730.9493 107.7743 -211517.4392 17799.8751 0.0000 0.0000 34415.4047 -155067.0536 298.4682 -189482.4583 -154966.7077 299.3115 -275.2797 -241.8725 562346.4995 -4.4445 -4.4676 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9645000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9645000 WRITING COORDINATES TO RESTART FILE AT STEP 9645000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9645000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9646000 202.669 -76.0222 115.985 -76.0218 -31.467 68.4042 115.984 68.405 -3.95386 GPRESSURE: 9646000 247.944 -136.763 140.004 -41.8523 -49.838 117.353 91.5692 48.2544 64.3501 PRESSAVG: 9646000 37.3296 -9.58254 -3.919 -9.58256 -40.7818 -7.25638 -3.91899 -7.25642 5.11761 GPRESSAVG: 9646000 37.318 -9.38057 -4.15979 -9.49494 -40.4982 -7.47292 -3.98498 -7.25851 5.00372 TIMING: 9646000 CPU: 25340.1, 0.00259818/step Wall: 25340.1, 0.00259818/step, 0.255488 hours remaining, 208.339844 MB of memory in use. ENERGY: 9646000 625.5714 1837.9063 1719.5530 98.0952 -212149.8190 18243.9508 0.0000 0.0000 34655.1089 -154969.6334 300.5471 -189624.7423 -154880.5272 300.1779 55.7495 87.4855 561094.7916 0.5551 0.6078 PRESSURE: 9647000 -49.15 -77.3429 59.997 -77.3441 -219.645 -29.2764 59.9967 -29.2751 -365.321 GPRESSURE: 9647000 -31.962 -73.8556 3.74421 -58.8806 -158.178 -70.3516 69.9854 17.7136 -344.188 PRESSAVG: 9647000 16.3862 10.4499 6.07291 10.45 -25.2503 9.86175 6.0729 9.86173 -8.35548 GPRESSAVG: 9647000 16.4683 10.7005 6.08376 10.3809 -25.4507 9.66299 6.08146 10.5192 -8.38857 TIMING: 9647000 CPU: 25342.7, 0.00258447/step Wall: 25342.7, 0.00258447/step, 0.253422 hours remaining, 208.339844 MB of memory in use. ENERGY: 9647000 553.5438 1870.0680 1717.5705 94.3004 -212359.0991 18004.3520 0.0000 0.0000 34748.9974 -155370.2670 301.3613 -190119.2644 -155278.6117 299.4771 -211.3721 -178.1094 561979.8257 -5.7398 -5.7903 PRESSURE: 9648000 242.437 139.536 199.278 139.535 96.2824 90.3494 199.278 90.3489 -200.809 GPRESSURE: 9648000 238.021 144.488 140.67 149.16 125.43 107.105 273.25 10.2789 -145.272 PRESSAVG: 9648000 17.6217 -3.80366 -2.8551 -3.80371 0.990391 29.2327 -2.85506 29.2327 -15.6502 GPRESSAVG: 9648000 17.6356 -3.60577 -2.23478 -3.94816 0.868105 29.5346 -2.69041 28.5903 -15.565 TIMING: 9648000 CPU: 25345.2, 0.00257503/step Wall: 25345.2, 0.00257503/step, 0.251781 hours remaining, 208.339844 MB of memory in use. ENERGY: 9648000 592.8795 1783.4823 1700.4606 94.7658 -212376.5089 18238.5898 0.0000 0.0000 34433.5820 -155532.7490 298.6259 -189966.3310 -155438.9133 298.5022 45.9699 72.7266 561556.0702 0.9873 0.9796 LDB: ============= START OF LOAD BALANCING ============== 25349.2 LDB: ============== END OF LOAD BALANCING =============== 25349.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25349.2 LDB: ============= START OF LOAD BALANCING ============== 25349.4 LDB: Largest compute 5839 load 0.022969 is 19.2% of average load 0.119825 LDB: Average compute 0.001328 is 1.1% of average load 0.119825 LDB: TIME 25349.4 LOAD: AVG 0.119825 MAX 0.161878 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.457 MB LDB: TIME 25349.4 LOAD: AVG 0.119825 MAX 0.161878 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.457 MB LDB: TIME 25349.4 LOAD: AVG 0.119825 MAX 0.161878 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.457 MB LDB: ============== END OF LOAD BALANCING =============== 25349.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25349.5 PRESSURE: 9649000 -50.6655 -99.7652 -56.9797 -99.766 245.84 33.4846 -56.9793 33.4837 145.027 GPRESSURE: 9649000 7.09607 -59.837 15.8208 -105.053 241.38 94.6516 -88.8672 -49.2751 167.536 PRESSAVG: 9649000 -25.7452 4.84377 31.8843 4.84374 3.49515 27.9401 31.8843 27.9401 -3.55612 GPRESSAVG: 9649000 -25.8707 4.65459 31.6908 5.12113 3.8287 28.0922 31.9139 27.9616 -3.77231 TIMING: 9649000 CPU: 25347.8, 0.00259486/step Wall: 25347.8, 0.00259486/step, 0.252999 hours remaining, 208.695312 MB of memory in use. ENERGY: 9649000 600.9684 1797.4850 1692.7780 94.6766 -212539.1114 18487.2659 0.0000 0.0000 34376.2588 -155489.6787 298.1287 -189865.9375 -155397.6139 298.6688 113.4003 138.6707 560312.9285 -8.6021 -8.6048 PRESSURE: 9650000 86.9718 -4.24191 -5.56055 -4.24108 79.1141 44.2232 -5.56078 44.2222 -71.1799 GPRESSURE: 9650000 161.541 -28.9234 -41.7949 -9.27938 92.1917 21.5335 26.8559 114.902 -55.2348 PRESSAVG: 9650000 -58.7984 -24.8032 -7.67161 -24.8032 58.0068 -16.3327 -7.67162 -16.3327 1.09691 GPRESSAVG: 9650000 -58.7409 -25.027 -8.1895 -25.0708 57.7437 -16.432 -7.80728 -16.454 1.1145 TIMING: 9650000 CPU: 25350.4, 0.00258388/step Wall: 25350.4, 0.00258388/step, 0.25121 hours remaining, 208.898438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9650000 626.4021 1771.0027 1702.0206 94.5878 -212379.0597 18361.4198 0.0000 0.0000 34469.6517 -155353.9750 298.9387 -189823.6267 -155261.7167 298.9809 31.6353 66.1659 563617.4993 0.1018 0.0391 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9650000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9650000 WRITING COORDINATES TO RESTART FILE AT STEP 9650000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9650000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9651000 168.529 -99.2146 -68.7325 -99.2125 -12.8809 -102.538 -68.7321 -102.539 77.9217 GPRESSURE: 9651000 174.368 -117.5 -41.9035 -84.469 51.2419 -62.0175 -127.978 -196.9 97.8025 PRESSAVG: 9651000 53.8882 -6.14617 -18.7935 -6.14619 -26.778 0.189735 -18.7935 0.189763 -19.8631 GPRESSAVG: 9651000 54.0107 -6.2428 -18.9605 -6.27632 -26.9207 0.0791423 -18.7421 0.0911327 -19.6666 TIMING: 9651000 CPU: 25353.1, 0.00269667/step Wall: 25353.1, 0.00269667/step, 0.261427 hours remaining, 208.898438 MB of memory in use. ENERGY: 9651000 569.3255 1774.3468 1710.0665 109.2911 -212312.3395 18279.2506 0.0000 0.0000 34608.3082 -155261.7508 300.1412 -189870.0590 -155171.7503 299.0952 77.8567 107.8040 559849.9256 2.4157 2.4745 PRESSURE: 9652000 85.2172 -18.0086 93.8699 -18.0094 151.836 68.5259 93.8699 68.5276 72.1803 GPRESSURE: 9652000 153.143 11.6104 181.449 -77.5606 187.642 21.7424 21.6376 58.0507 78.0247 PRESSAVG: 9652000 -3.24679 15.1361 7.01348 15.1361 20.5559 6.76519 7.01352 6.76516 -4.35547 GPRESSAVG: 9652000 -3.31452 15.476 7.60671 15.1541 20.7994 6.51325 6.53109 7.00789 -4.27138 TIMING: 9652000 CPU: 25355.7, 0.00257532/step Wall: 25355.7, 0.00257532/step, 0.248948 hours remaining, 208.898438 MB of memory in use. ENERGY: 9652000 631.2431 1811.6930 1730.3757 100.3977 -212477.4939 18331.0725 0.0000 0.0000 34555.6249 -155317.0869 299.6843 -189872.7118 -155224.7537 299.9093 103.0778 139.6030 559661.1760 4.3179 4.4045 LDB: ============= START OF LOAD BALANCING ============== 25359.6 LDB: ============== END OF LOAD BALANCING =============== 25359.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25359.6 LDB: ============= START OF LOAD BALANCING ============== 25359.9 LDB: Largest compute 5839 load 0.021285 is 17.8% of average load 0.119746 LDB: Average compute 0.001329 is 1.1% of average load 0.119746 LDB: TIME 25359.9 LOAD: AVG 0.119746 MAX 0.162139 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.457 MB LDB: TIME 25359.9 LOAD: AVG 0.119746 MAX 0.162139 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.535 MB LDB: TIME 25359.9 LOAD: AVG 0.119746 MAX 0.162139 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.535 MB LDB: ============== END OF LOAD BALANCING =============== 25359.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25359.9 PRESSURE: 9653000 -233.795 10.7715 140.558 10.7721 -152.021 27.955 140.558 27.9553 120.353 GPRESSURE: 9653000 -160.749 6.07219 160.278 83.0289 -149.126 -72.6024 74.6028 78.6606 149.389 PRESSAVG: 9653000 -46.7121 -13.1064 11.086 -13.1064 14.5329 17.1597 11.086 17.1598 25.7599 GPRESSAVG: 9653000 -46.5094 -13.3903 11.5375 -13.1146 14.4302 17.2427 11.2438 17.0057 25.73 TIMING: 9653000 CPU: 25358.3, 0.00259334/step Wall: 25358.3, 0.00259334/step, 0.249969 hours remaining, 206.863281 MB of memory in use. ENERGY: 9653000 632.6612 1747.3607 1710.3844 108.2974 -212200.4197 18108.9720 0.0000 0.0000 34619.8313 -155272.9126 300.2411 -189892.7439 -155176.1477 299.1249 -88.4876 -53.4950 562327.2612 -2.1398 -2.1164 PRESSURE: 9654000 -483.451 116.85 -145.402 116.851 -323.447 134.518 -145.403 134.518 -429.577 GPRESSURE: 9654000 -456.226 88.2128 -35.9657 115.272 -256.874 128.455 -210.292 225.088 -420.954 PRESSAVG: 9654000 -14.3564 -3.49001 0.201811 -3.49002 -0.385498 -7.72397 0.201801 -7.72402 5.0158 GPRESSAVG: 9654000 -14.5856 -3.0045 -0.453338 -3.30369 -0.539362 -6.93137 0.229288 -8.03371 5.4728 TIMING: 9654000 CPU: 25360.9, 0.00257827/step Wall: 25360.9, 0.00257827/step, 0.2478 hours remaining, 206.863281 MB of memory in use. ENERGY: 9654000 620.1178 1793.5348 1708.0666 109.4384 -211631.5388 17516.9785 0.0000 0.0000 34206.7252 -155676.6776 296.6585 -189883.4028 -155580.4000 298.7626 -412.1583 -378.0180 561504.4939 -3.2420 -3.2174 PRESSURE: 9655000 -244.559 -22.7917 -40.2145 -22.7927 27.454 -223.38 -40.2142 -223.38 -47.5223 GPRESSURE: 9655000 -213.328 36.6857 -88.7529 -93.6499 47.085 -207.337 -2.24218 -144.113 -3.13141 PRESSAVG: 9655000 -16.6056 20.5486 6.70357 20.5485 -10.1164 8.24911 6.70356 8.24908 20.2436 GPRESSAVG: 9655000 -16.4887 20.5962 6.69191 20.1027 -9.99424 7.41135 6.7476 8.39483 19.9803 TIMING: 9655000 CPU: 25363.4, 0.00257764/step Wall: 25363.4, 0.00257764/step, 0.247024 hours remaining, 206.863281 MB of memory in use. ENERGY: 9655000 624.4650 1737.0580 1716.7076 103.3005 -212831.5215 18401.0112 0.0000 0.0000 34520.0131 -155728.9660 299.3755 -190248.9791 -155643.5538 297.6822 -88.2090 -56.4581 560589.7124 -2.1594 -2.1676 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9655000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9655000 WRITING COORDINATES TO RESTART FILE AT STEP 9655000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9655000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9656000 -109.711 -98.4396 37.1552 -98.44 12.7699 92.0354 37.1549 92.0359 159.138 GPRESSURE: 9656000 -110.158 -75.1195 29.5367 -99.4156 38.958 105.454 -8.50005 103.658 236.382 PRESSAVG: 9656000 -30.3866 -1.00277 -38.9166 -1.00274 32.3383 4.70746 -38.9166 4.70746 22.391 GPRESSAVG: 9656000 -30.3771 -1.05263 -39.5839 -1.13454 32.3039 4.50393 -38.6237 5.05051 22.324 TIMING: 9656000 CPU: 25366.1, 0.00262422/step Wall: 25366.1, 0.00262422/step, 0.250759 hours remaining, 206.863281 MB of memory in use. ENERGY: 9656000 610.0877 1760.0127 1700.3331 100.6571 -212453.0320 18426.4156 0.0000 0.0000 34338.2331 -155517.2927 297.7990 -189855.5258 -155417.6176 298.2353 20.7322 55.0607 562822.7801 8.1142 8.0836 LDB: ============= START OF LOAD BALANCING ============== 25370 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 25370 LDB: =============== DONE WITH MIGRATION ================ 25370 LDB: ============= START OF LOAD BALANCING ============== 25370.3 LDB: Largest compute 5830 load 0.020269 is 16.9% of average load 0.119744 LDB: Average compute 0.001327 is 1.1% of average load 0.119744 LDB: TIME 25370.3 LOAD: AVG 0.119744 MAX 0.165476 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.594 MB LDB: TIME 25370.3 LOAD: AVG 0.119744 MAX 0.165476 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.82 MB LDB: TIME 25370.3 LOAD: AVG 0.119744 MAX 0.165476 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.82 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25370.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25370.3 PRESSURE: 9657000 -332.826 -79.7081 -16.1497 -79.7078 -40.1972 -252.499 -16.1494 -252.5 107.524 GPRESSURE: 9657000 -251.308 -12.5361 14.2087 -157.183 -55.4324 -243.725 -1.50811 -141.26 136.208 PRESSAVG: 9657000 -0.792005 -14.4303 -0.498897 -14.4304 7.90131 -37.7218 -0.498889 -37.7218 5.83689 GPRESSAVG: 9657000 -0.819137 -14.9598 -0.0778124 -13.9989 7.75638 -37.6252 -0.591482 -37.9448 5.98308 TIMING: 9657000 CPU: 25368.7, 0.00259848/step Wall: 25368.7, 0.00259848/step, 0.247578 hours remaining, 208.488281 MB of memory in use. ENERGY: 9657000 602.0406 1812.4975 1719.7040 102.6576 -212434.1711 18115.1969 0.0000 0.0000 34447.5051 -155634.5694 298.7466 -190082.0745 -155546.4452 298.0751 -88.4999 -56.8440 561141.1467 4.3154 4.3068 PRESSURE: 9658000 -77.8805 -76.0876 -129.77 -76.0878 31.0641 -135.038 -129.77 -135.038 -88.665 GPRESSURE: 9658000 -70.0872 -53.8517 -46.1043 -33.7078 23.653 -113.355 -222.879 -123.573 20.4669 PRESSAVG: 9658000 -27.0272 -46.7743 14.1447 -46.7744 -10.9208 4.9762 14.1447 4.97617 26.0055 GPRESSAVG: 9658000 -26.8023 -46.5046 14.3218 -46.8691 -10.9321 4.93933 14.3024 5.55587 25.7053 TIMING: 9658000 CPU: 25371.2, 0.00257396/step Wall: 25371.2, 0.00257396/step, 0.244527 hours remaining, 208.507812 MB of memory in use. ENERGY: 9658000 617.9215 1811.9562 1688.8169 101.0768 -212532.4319 18277.8882 0.0000 0.0000 34611.7418 -155423.0306 300.1710 -190034.7723 -155329.2137 299.2107 -45.1605 -8.6557 561353.6888 -3.9808 -4.0097 PRESSURE: 9659000 -298.804 -127.852 42.2937 -127.853 -361.323 77.3253 42.2933 77.3256 -148.894 GPRESSURE: 9659000 -298.668 -109.65 77.055 -129.967 -316.655 119.216 -4.33905 -5.3895 -99.7744 PRESSAVG: 9659000 -3.88293 -20.1903 -13.3815 -20.1903 11.2405 -6.31975 -13.3815 -6.31976 -22.6248 GPRESSAVG: 9659000 -4.14295 -20.3351 -13.2264 -20.1199 11.3441 -6.19964 -13.225 -6.59795 -22.3505 TIMING: 9659000 CPU: 25373.8, 0.00258142/step Wall: 25373.8, 0.00258142/step, 0.244518 hours remaining, 208.507812 MB of memory in use. ENERGY: 9659000 605.1120 1805.3603 1708.8669 105.7439 -212013.9023 17850.8366 0.0000 0.0000 34411.5625 -155526.4201 298.4349 -189937.9825 -155437.9729 299.0493 -269.6738 -238.3658 561430.4464 -5.0891 -5.0498 PRESSURE: 9660000 54.4431 10.4228 -169.785 10.4219 13.7251 188.367 -169.786 188.366 -119.064 GPRESSURE: 9660000 78.0634 -101.53 -208.835 64.5572 64.2002 142.118 -124.702 279.586 -95.983 PRESSAVG: 9660000 -11.2159 -21.1434 17.51 -21.1434 15.2095 -1.17093 17.51 -1.17095 14.8714 GPRESSAVG: 9660000 -11.1724 -21.4259 17.1824 -21.0668 15.0466 -1.13175 17.365 -0.625704 14.8542 TIMING: 9660000 CPU: 25376.4, 0.0025817/step Wall: 25376.4, 0.0025817/step, 0.243827 hours remaining, 208.507812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9660000 623.7688 1764.3584 1706.7395 93.9950 -212188.2158 18282.3075 0.0000 0.0000 34481.3292 -155235.7173 299.0400 -189717.0465 -155145.8557 299.5771 -16.9652 15.4269 561142.5857 6.2883 6.2428 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9660000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9660000 WRITING COORDINATES TO RESTART FILE AT STEP 9660000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9660000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 25380.4 LDB: ============== END OF LOAD BALANCING =============== 25380.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25380.4 LDB: ============= START OF LOAD BALANCING ============== 25380.6 LDB: Largest compute 5839 load 0.022320 is 18.6% of average load 0.119725 LDB: Average compute 0.001326 is 1.1% of average load 0.119725 LDB: TIME 25380.6 LOAD: AVG 0.119725 MAX 0.164183 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.824 MB LDB: TIME 25380.6 LOAD: AVG 0.119725 MAX 0.164183 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.027 MB LDB: TIME 25380.6 LOAD: AVG 0.119725 MAX 0.164183 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.027 MB LDB: ============== END OF LOAD BALANCING =============== 25380.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25380.6 PRESSURE: 9661000 -60.0813 110.647 57.7214 110.646 207.932 60.2192 57.7223 60.2182 -98.766 GPRESSURE: 9661000 -43.1747 106.102 108.387 81.692 240.452 20.7055 12.1065 93.4298 -58.4138 PRESSAVG: 9661000 -18.329 -13.4318 15.8449 -13.4318 -24.6988 14.7128 15.8449 14.7128 42.3194 GPRESSAVG: 9661000 -18.3751 -13.3356 16.0796 -13.8297 -24.4986 14.1422 15.7503 14.4887 42.3492 TIMING: 9661000 CPU: 25379, 0.00260749/step Wall: 25379, 0.00260749/step, 0.245539 hours remaining, 209.335938 MB of memory in use. ENERGY: 9661000 572.5764 1738.0580 1731.8852 102.1100 -211956.7771 18205.8534 0.0000 0.0000 34462.0881 -155144.2061 298.8731 -189606.2941 -155048.6590 299.4883 16.3616 46.2878 562187.3164 -0.2361 -0.1748 PRESSURE: 9662000 -237.613 103.785 16.4984 103.784 13.6777 -197.901 16.4974 -197.9 -19.134 GPRESSURE: 9662000 -214.236 108.674 84.9031 118.639 39.0519 -154.495 4.33572 -252.735 28.7775 PRESSAVG: 9662000 -21.2242 -8.70582 10.077 -8.7058 9.1328 -27.5239 10.0771 -27.5239 7.59336 GPRESSAVG: 9662000 -21.213 -8.19038 9.88283 -9.07243 8.97995 -27.7981 10.0418 -27.462 7.83007 TIMING: 9662000 CPU: 25381.6, 0.00257664/step Wall: 25381.6, 0.00257664/step, 0.241918 hours remaining, 209.539062 MB of memory in use. ENERGY: 9662000 624.5330 1795.4634 1711.5541 107.4405 -212493.9519 18173.3849 0.0000 0.0000 34416.6563 -155664.9197 298.4791 -190081.5760 -155573.2626 299.0646 -81.0231 -48.8021 561974.9634 -1.4994 -1.4676 PRESSURE: 9663000 42.7671 45.312 91.6899 45.3115 127.297 -48.2682 91.6897 -48.2691 3.29301 GPRESSURE: 9663000 98.0687 3.24354 98.7821 -19.575 140.269 61.1874 90.8283 -78.1854 30.9742 PRESSAVG: 9663000 9.89031 -15.1916 12.4232 -15.1916 12.5356 -10.806 12.4232 -10.8061 -2.23048 GPRESSAVG: 9663000 10.1708 -15.7263 12.2909 -14.7136 12.5091 -10.5127 12.4947 -10.8273 -2.05918 TIMING: 9663000 CPU: 25384.2, 0.0025725/step Wall: 25384.2, 0.0025725/step, 0.240814 hours remaining, 209.539062 MB of memory in use. ENERGY: 9663000 595.8624 1807.6685 1694.0770 99.7515 -212854.5662 18440.4314 0.0000 0.0000 34490.1347 -155726.6406 299.1163 -190216.7754 -155642.6106 298.2571 57.7857 89.7705 560900.7388 6.7318 6.8736 PRESSURE: 9664000 7.63447 -151.475 -6.02476 -151.475 -246.199 44.3402 -6.02459 44.3409 -165.523 GPRESSURE: 9664000 25.6003 -216.434 43.3778 -203.283 -199.311 35.4874 -56.6132 130.945 -144.447 PRESSAVG: 9664000 19.9328 9.09928 -4.99583 9.0993 -8.80667 14.6066 -4.99585 14.6066 1.87322 GPRESSAVG: 9664000 19.833 9.36319 -4.83325 8.99102 -8.7078 14.5315 -5.15068 14.5995 1.92451 TIMING: 9664000 CPU: 25386.7, 0.00257777/step Wall: 25386.7, 0.00257777/step, 0.240592 hours remaining, 209.539062 MB of memory in use. ENERGY: 9664000 601.1451 1815.3592 1694.2218 98.8907 -212589.2168 18132.4866 0.0000 0.0000 34442.9111 -155804.2023 298.7068 -190247.1134 -155711.2223 298.6147 -134.6958 -106.0528 562499.6716 4.3331 4.3499 LDB: ============= START OF LOAD BALANCING ============== 25390.7 LDB: ============== END OF LOAD BALANCING =============== 25390.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25390.7 LDB: ============= START OF LOAD BALANCING ============== 25390.9 LDB: Largest compute 5839 load 0.020046 is 16.7% of average load 0.119772 LDB: Average compute 0.001331 is 1.1% of average load 0.119772 LDB: TIME 25390.9 LOAD: AVG 0.119772 MAX 0.163667 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.316 MB LDB: TIME 25390.9 LOAD: AVG 0.119772 MAX 0.163667 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.32 MB LDB: TIME 25390.9 LOAD: AVG 0.119772 MAX 0.163667 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.32 MB LDB: ============== END OF LOAD BALANCING =============== 25390.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25390.9 PRESSURE: 9665000 -157.127 -0.199864 92.1395 -0.198886 138.318 138.313 92.1404 138.314 343.528 GPRESSURE: 9665000 -79.0026 2.27481 91.6705 9.45784 127.6 116.555 24.1842 146.073 369.24 PRESSAVG: 9665000 -28.5077 19.4438 3.57719 19.4438 7.56543 10.817 3.57722 10.8171 37.5045 GPRESSAVG: 9665000 -28.5318 19.3475 3.61542 19.2086 7.23474 10.8787 4.05244 10.6377 37.3599 TIMING: 9665000 CPU: 25389.3, 0.00258973/step Wall: 25389.3, 0.00258973/step, 0.240989 hours remaining, 207.261719 MB of memory in use. ENERGY: 9665000 603.1741 1785.5979 1703.8992 96.5775 -212452.6352 18411.9583 0.0000 0.0000 34326.0150 -155525.4132 297.6930 -189851.4282 -155435.6935 298.6353 108.2398 139.2790 560035.2503 5.5207 5.3543 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9665000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9665000 WRITING COORDINATES TO RESTART FILE AT STEP 9665000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9665000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9666000 63.1481 -21.182 3.89729 -21.1828 -122.38 -57.0451 3.89715 -57.044 -121.861 GPRESSURE: 9666000 110.908 21.4351 -25.6953 -34.8771 -107.71 -148.735 14.8288 -8.20375 -90.2258 PRESSAVG: 9666000 27.3373 20.0808 -1.7662 20.0807 -25.0209 -13.8053 -1.76624 -13.8053 4.19252 GPRESSAVG: 9666000 27.1647 20.2479 -1.41207 20.237 -24.8253 -13.8446 -1.94852 -13.6508 4.17755 TIMING: 9666000 CPU: 25392, 0.00264549/step Wall: 25392, 0.00264549/step, 0.245443 hours remaining, 207.472656 MB of memory in use. ENERGY: 9666000 631.0579 1811.8710 1739.1684 100.3217 -212703.9104 18451.2984 0.0000 0.0000 34549.1864 -155421.0067 299.6285 -189970.1931 -155323.2645 298.6976 -60.3642 -29.0092 563340.2647 2.1696 2.1723 PRESSURE: 9667000 -95.5656 126.67 26.4229 126.67 98.5398 -84.837 26.4233 -84.8369 -24.9526 GPRESSURE: 9667000 -55.3337 60.2001 -34.9034 139.651 102.846 -75.8357 -10.8817 -30.1015 36.6082 PRESSAVG: 9667000 62.3756 22.3847 -0.43063 22.3847 -36.1137 -14.7766 -0.430591 -14.7766 -27.7165 GPRESSAVG: 9667000 62.19 22.0458 -0.662486 22.6841 -35.9844 -14.8067 -0.18036 -15.0509 -27.6501 TIMING: 9667000 CPU: 25394.6, 0.0025746/step Wall: 25394.6, 0.0025746/step, 0.23815 hours remaining, 207.472656 MB of memory in use. ENERGY: 9667000 603.7301 1781.2747 1753.5381 94.7977 -212741.1625 18408.1065 0.0000 0.0000 34716.5772 -155383.1383 301.0802 -190099.7155 -155285.1180 299.3524 -7.3261 28.0400 563179.8219 -0.4849 -0.4815 PRESSURE: 9668000 -172.352 164.231 -19.3032 164.231 -205.928 -50.4146 -19.3035 -50.415 -391.205 GPRESSURE: 9668000 -159.746 211.18 4.31986 125.094 -193.375 28.657 9.68929 -89.7584 -327.158 PRESSAVG: 9668000 -14.791 37.6616 -5.59584 37.6617 22.0111 -24.4509 -5.59584 -24.4509 -6.87828 GPRESSAVG: 9668000 -14.6458 37.5934 -5.63229 37.7597 22.1116 -24.1858 -5.89119 -24.4525 -7.07673 TIMING: 9668000 CPU: 25397.1, 0.00258176/step Wall: 25397.1, 0.00258176/step, 0.238096 hours remaining, 207.472656 MB of memory in use. ENERGY: 9668000 613.0428 1787.9886 1728.4600 100.5518 -211855.0495 17847.8008 0.0000 0.0000 34614.1909 -155163.0146 300.1922 -189777.2055 -155070.9763 299.5186 -256.4949 -226.7597 563048.9154 0.1139 0.1297 LDB: ============= START OF LOAD BALANCING ============== 25401.1 LDB: ============== END OF LOAD BALANCING =============== 25401.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25401.1 LDB: ============= START OF LOAD BALANCING ============== 25401.3 LDB: Largest compute 5839 load 0.019844 is 16.6% of average load 0.119703 LDB: Average compute 0.001324 is 1.1% of average load 0.119703 LDB: TIME 25401.3 LOAD: AVG 0.119703 MAX 0.162282 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.543 MB LDB: TIME 25401.3 LOAD: AVG 0.119703 MAX 0.162282 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.75 MB LDB: TIME 25401.3 LOAD: AVG 0.119703 MAX 0.162282 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.75 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25401.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25401.3 PRESSURE: 9669000 -88.8227 132.326 -60.9906 132.326 -177.038 61.2441 -60.9905 61.2431 -154.338 GPRESSURE: 9669000 -22.0467 109.53 -61.1555 106.496 -183.908 -29.0316 -58.7413 120.444 -128.167 PRESSAVG: 9669000 -13.6146 26.1187 7.29482 26.1187 10.4553 -7.72015 7.29483 -7.72019 30.6735 GPRESSAVG: 9669000 -13.8189 26.2353 6.91577 25.8469 9.98907 -7.6816 7.51629 -7.64427 31.2202 TIMING: 9669000 CPU: 25399.7, 0.00258652/step Wall: 25399.7, 0.00258652/step, 0.237816 hours remaining, 209.140625 MB of memory in use. ENERGY: 9669000 640.3741 1822.6377 1723.3957 92.4733 -211782.6805 17897.0517 0.0000 0.0000 34555.5235 -155051.2246 299.6834 -189606.7481 -154959.1997 300.0883 -140.0663 -111.3738 562740.7489 9.1714 9.1301 PRESSURE: 9670000 -34.5512 39.3743 64.6712 39.3743 -209.544 -93.5261 64.6716 -93.5262 -203.835 GPRESSURE: 9670000 -12.6192 44.5322 1.12811 79.9494 -129.304 -142.71 17.1969 -35.2014 -212.647 PRESSAVG: 9670000 7.56853 -14.2052 19.5443 -14.2051 -14.6165 -8.14763 19.5444 -8.14757 16.6926 GPRESSAVG: 9670000 7.59547 -14.7146 19.9203 -14.0299 -14.2754 -7.93547 19.5334 -8.33841 16.0827 TIMING: 9670000 CPU: 25402.3, 0.00257972/step Wall: 25402.3, 0.00257972/step, 0.236475 hours remaining, 209.582031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9670000 600.5127 1749.7572 1697.4801 98.8507 -211990.7075 18013.4499 0.0000 0.0000 34478.5848 -155352.0722 299.0162 -189830.6570 -155258.5683 299.6588 -149.3102 -118.1903 563059.5579 3.2149 3.1343 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9670000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9670000 WRITING COORDINATES TO RESTART FILE AT STEP 9670000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9670000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9671000 -108.986 -115.231 168.629 -115.231 -145.478 -52.5822 168.63 -52.5828 191.49 GPRESSURE: 9671000 -81.6265 -121.076 197.881 -38.9562 -68.5017 23.6293 188.71 -67.9148 179.954 PRESSAVG: 9671000 14.9928 7.15153 0.975829 7.15148 19.2465 -13.7723 0.975823 -13.7723 -49.3467 GPRESSAVG: 9671000 15.0288 7.622 0.912673 7.27989 19.1063 -13.679 0.936513 -14.3857 -49.0369 TIMING: 9671000 CPU: 25404.9, 0.00261324/step Wall: 25404.9, 0.00261324/step, 0.238821 hours remaining, 209.652344 MB of memory in use. ENERGY: 9671000 626.9245 1807.4412 1694.9780 105.3792 -212613.3245 18378.7371 0.0000 0.0000 34558.0591 -155441.8053 299.7054 -189999.8644 -155356.6839 298.7480 -20.9912 9.9420 561253.3440 -5.0358 -4.9673 PRESSURE: 9672000 147.496 5.82064 58.5174 5.82032 189.546 65.2357 58.5176 65.2358 154.815 GPRESSURE: 9672000 110.888 -46.4164 10.9631 67.9195 250.844 94.7706 123.683 135.564 233.691 PRESSAVG: 9672000 -31.5616 -0.167718 28.1309 -0.167682 10.453 -11.3902 28.1309 -11.3903 26.8347 GPRESSAVG: 9672000 -31.5738 -0.0560905 28.0436 -0.700246 10.6602 -11.6629 28.2361 -10.8208 26.6398 TIMING: 9672000 CPU: 25407.5, 0.0025702/step Wall: 25407.5, 0.0025702/step, 0.234174 hours remaining, 209.652344 MB of memory in use. ENERGY: 9672000 581.1389 1758.5355 1690.0368 101.4200 -212416.6438 18304.6190 0.0000 0.0000 34640.8839 -155340.0097 300.4237 -189980.8936 -155245.6927 299.6007 163.9523 198.4743 559829.0772 1.9087 1.9087 LDB: ============= START OF LOAD BALANCING ============== 25411.4 LDB: ============== END OF LOAD BALANCING =============== 25411.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25411.4 LDB: ============= START OF LOAD BALANCING ============== 25411.7 LDB: Largest compute 5839 load 0.020010 is 16.7% of average load 0.119737 LDB: Average compute 0.001320 is 1.1% of average load 0.119737 LDB: TIME 25411.7 LOAD: AVG 0.119737 MAX 0.16403 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.215 MB LDB: TIME 25411.7 LOAD: AVG 0.119737 MAX 0.16403 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.418 MB LDB: TIME 25411.7 LOAD: AVG 0.119737 MAX 0.16403 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.418 MB LDB: ============== END OF LOAD BALANCING =============== 25411.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25411.7 PRESSURE: 9673000 -41.7774 10.1963 108.724 10.1965 -83.748 1.61075 108.724 1.60915 169.728 GPRESSURE: 9673000 -33.3992 -4.39591 97.1164 31.4978 -34.9698 71.5296 161.798 39.1234 213.161 PRESSAVG: 9673000 -33.3597 19.2185 -6.71152 19.2185 48.2285 1.67516 -6.71155 1.67515 4.42295 GPRESSAVG: 9673000 -33.2365 19.3653 -6.90034 19.486 48.2247 1.96717 -6.51803 1.62687 4.32921 TIMING: 9673000 CPU: 25410.1, 0.00258857/step Wall: 25410.1, 0.00258857/step, 0.235129 hours remaining, 207.578125 MB of memory in use. ENERGY: 9673000 597.3590 1741.3244 1692.0620 96.0515 -212846.0049 18447.9295 0.0000 0.0000 34771.6225 -155499.6561 301.5575 -190271.2786 -155409.9465 298.5214 14.7343 48.2640 561894.9032 6.4306 6.4391 PRESSURE: 9674000 80.9741 39.6397 58.9233 39.6392 -112.694 -69.0272 58.9236 -69.0272 41.614 GPRESSURE: 9674000 43.1441 -13.7692 36.4478 55.8762 16.0146 -118.2 104.785 -29.4442 45.106 PRESSAVG: 9674000 35.5467 26.7811 0.668515 26.7811 -17.3657 -4.77934 0.668531 -4.77936 -12.4622 GPRESSAVG: 9674000 35.5256 26.7168 0.670606 26.6645 -17.5425 -4.88598 0.473473 -4.97884 -12.3185 TIMING: 9674000 CPU: 25412.6, 0.00257318/step Wall: 25412.6, 0.00257318/step, 0.233016 hours remaining, 208.003906 MB of memory in use. ENERGY: 9674000 629.7078 1834.6569 1713.6443 104.0549 -212694.8417 18377.7068 0.0000 0.0000 34226.1243 -155808.9466 296.8267 -190035.0709 -155722.2412 298.2007 3.2980 34.7549 561900.3520 1.9063 1.8882 PRESSURE: 9675000 188.709 17.1243 -127.179 17.1237 91.4991 -218.313 -127.179 -218.312 -283.12 GPRESSURE: 9675000 203.376 40.8231 -175.086 -48.9128 153.931 -221.959 -79.0739 -193.423 -257.588 PRESSAVG: 9675000 4.48715 -3.17098 14.962 -3.17098 -12.8222 9.48902 14.962 9.48906 -9.40722 GPRESSAVG: 9675000 4.42587 -3.38776 14.6603 -3.32084 -12.6483 9.51859 15.2701 9.51403 -9.41661 TIMING: 9675000 CPU: 25415.2, 0.00257245/step Wall: 25415.2, 0.00257245/step, 0.232235 hours remaining, 208.003906 MB of memory in use. ENERGY: 9675000 614.7992 1796.8621 1708.4735 90.5503 -212465.1875 18263.1482 0.0000 0.0000 34430.5854 -155560.7689 298.5999 -189991.3543 -155464.8181 297.8082 -0.9705 33.2398 561345.1991 -5.9141 -5.8797 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9675000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9675000 WRITING COORDINATES TO RESTART FILE AT STEP 9675000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9675000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9676000 395.097 -39.9357 -42.7678 -39.9358 -88.2117 -33.265 -42.7675 -33.2644 -299.446 GPRESSURE: 9676000 453.429 12.3179 -14.706 1.56436 -103.464 -4.44428 -63.7458 -26.591 -243.143 PRESSAVG: 9676000 34.5195 25.3622 -11.8146 25.3621 2.96836 16.5567 -11.8147 16.5566 -28.7606 GPRESSAVG: 9676000 34.5838 25.337 -11.7305 25.6695 2.9067 16.1427 -11.9721 16.7196 -28.8604 TIMING: 9676000 CPU: 25417.8, 0.0026278/step Wall: 25417.8, 0.0026278/step, 0.236502 hours remaining, 208.003906 MB of memory in use. ENERGY: 9676000 579.0165 1795.4353 1700.7205 109.3976 -212128.4407 18185.5604 0.0000 0.0000 34219.6812 -155538.6291 296.7708 -189758.3103 -155448.6125 299.0718 2.4798 35.6072 561348.1029 2.9091 2.8767 LDB: ============= START OF LOAD BALANCING ============== 25421.8 LDB: ============== END OF LOAD BALANCING =============== 25421.8 LDB: =============== DONE WITH MIGRATION ================ 25421.8 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25422 LDB: Largest compute 5839 load 0.020786 is 17.4% of average load 0.119790 LDB: Average compute 0.001326 is 1.1% of average load 0.119790 LDB: TIME 25422 LOAD: AVG 0.11979 MAX 0.161567 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.578 MB LDB: TIME 25422 LOAD: AVG 0.11979 MAX 0.161567 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.785 MB LDB: TIME 25422 LOAD: AVG 0.11979 MAX 0.161567 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.785 MB LDB: ============== END OF LOAD BALANCING =============== 25422 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25422 PRESSURE: 9677000 -53.4383 25.0249 130.293 25.0248 3.12497 -145.641 130.294 -145.64 5.91414 GPRESSURE: 9677000 46.5579 81.7468 121.863 -25.2782 -43.2546 -108.996 127.239 -213.797 42.6772 PRESSAVG: 9677000 26.577 8.92683 -17.3413 8.92688 -18.9678 -2.88595 -17.3414 -2.88593 -1.22125 GPRESSAVG: 9677000 26.635 9.54157 -17.0952 8.88836 -18.9727 -2.74071 -17.377 -3.19965 -1.2495 TIMING: 9677000 CPU: 25420.4, 0.00259047/step Wall: 25420.4, 0.00259047/step, 0.232422 hours remaining, 207.929688 MB of memory in use. ENERGY: 9677000 603.1948 1828.1554 1715.4918 101.3422 -212653.7354 18500.3836 0.0000 0.0000 34615.3646 -155289.8029 300.2024 -189905.1674 -155191.7243 298.7374 -14.7997 15.3269 561285.7160 2.1293 2.1376 PRESSURE: 9678000 -239.48 3.42252 -162.286 3.42298 174.065 46.1912 -162.286 46.1892 -95.4283 GPRESSURE: 9678000 -149.664 83.233 -198.809 -45.7952 133.521 53.8681 -210.005 -12.5385 -55.4496 PRESSAVG: 9678000 13.3007 5.41957 19.8886 5.41958 5.35875 -3.01608 19.8886 -3.0161 -13.1071 GPRESSAVG: 9678000 13.4352 4.85289 19.7048 5.31521 5.02106 -2.63892 19.915 -3.06325 -12.7005 TIMING: 9678000 CPU: 25423, 0.00257656/step Wall: 25423, 0.00257656/step, 0.230459 hours remaining, 208.132812 MB of memory in use. ENERGY: 9678000 618.3967 1800.5922 1692.1119 101.0899 -212248.3278 18307.1697 0.0000 0.0000 34433.4929 -155295.4746 298.6251 -189728.9675 -155202.0995 299.2590 -53.6145 -23.8643 562131.7804 1.8508 1.9186 PRESSURE: 9679000 -68.156 -91.0914 191.401 -91.0904 -192.577 -63.1627 191.4 -63.1625 -82.2674 GPRESSURE: 9679000 -10.858 -54.6208 199.404 -157.667 -138.069 -8.86713 137.929 -44.1257 -108.9 PRESSAVG: 9679000 8.50816 -12.3618 -13.8582 -12.3618 -3.28569 16.0286 -13.8582 16.0285 -19.2992 GPRESSAVG: 9679000 8.3663 -12.5633 -13.5392 -12.5561 -2.9452 15.9673 -13.5569 15.6494 -19.5982 TIMING: 9679000 CPU: 25425.6, 0.002569/step Wall: 25425.6, 0.002569/step, 0.229069 hours remaining, 208.132812 MB of memory in use. ENERGY: 9679000 632.9277 1749.2215 1702.1199 104.0839 -212516.9903 18279.9837 0.0000 0.0000 34467.9338 -155580.7198 298.9238 -190048.6536 -155485.4771 299.1666 -114.3336 -85.9422 561255.9056 -4.6922 -4.7257 PRESSURE: 9680000 -51.4278 126.099 -1.01412 126.099 -290.393 -55.1631 -1.01362 -55.1634 -116.212 GPRESSURE: 9680000 -30.8314 168.172 21.7314 141.026 -305.031 -88.2788 46.6329 103.103 -24.4479 PRESSAVG: 9680000 -12.8881 -33.0986 1.45223 -33.0986 6.14411 28.3785 1.45218 28.3785 16.9976 GPRESSAVG: 9680000 -12.8374 -33.323 0.921689 -32.8073 6.11854 28.0769 2.01309 28.8277 17.0259 TIMING: 9680000 CPU: 25428.2, 0.00257257/step Wall: 25428.2, 0.00257257/step, 0.228673 hours remaining, 208.132812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9680000 604.7204 1815.2688 1727.4672 103.9081 -212387.7840 18181.0643 0.0000 0.0000 34548.6048 -155406.7503 299.6234 -189955.3551 -155315.9037 298.6594 -152.6777 -120.1034 561220.0068 3.4179 3.4357 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9680000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9680000 WRITING COORDINATES TO RESTART FILE AT STEP 9680000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9680000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 25432.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 25432.2 LDB: =============== DONE WITH MIGRATION ================ 25432.2 LDB: ============= START OF LOAD BALANCING ============== 25432.4 LDB: Largest compute 5839 load 0.020524 is 17.1% of average load 0.119684 LDB: Average compute 0.001324 is 1.1% of average load 0.119684 LDB: TIME 25432.4 LOAD: AVG 0.119684 MAX 0.161771 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.691 MB LDB: TIME 25432.4 LOAD: AVG 0.119684 MAX 0.161771 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.711 MB LDB: TIME 25432.4 LOAD: AVG 0.119684 MAX 0.161771 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.711 MB LDB: ============== END OF LOAD BALANCING =============== 25432.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25432.4 PRESSURE: 9681000 -163.25 23.4341 106.28 23.4336 -170.719 64.7921 106.279 64.7914 100.786 GPRESSURE: 9681000 -116.414 -95.9411 104.935 34.0631 -156.479 64.5277 147.799 102.586 143.902 PRESSAVG: 9681000 20.5992 8.08606 9.61996 8.08607 -31.958 -12.3562 9.61999 -12.3562 38.5433 GPRESSAVG: 9681000 20.5159 8.08947 9.51 8.10396 -31.7848 -12.5442 8.9601 -12.656 38.3769 TIMING: 9681000 CPU: 25430.8, 0.00266618/step Wall: 25430.8, 0.00266618/step, 0.236253 hours remaining, 209.000000 MB of memory in use. ENERGY: 9681000 668.6651 1792.6803 1702.6822 106.8844 -212551.3632 18186.8989 0.0000 0.0000 34393.4937 -155700.0585 298.2782 -190093.5522 -155610.3508 298.5279 -77.7278 -42.9973 560521.5485 9.0615 9.0360 PRESSURE: 9682000 -404.372 10.9766 64.2695 10.9763 -125.714 72.5112 64.2707 72.5109 157.015 GPRESSURE: 9682000 -354.152 24.9509 64.4192 -48.5246 -140.723 -52.2228 92.5685 130.883 228.547 PRESSAVG: 9682000 -18.4194 -1.48347 5.0687 -1.48346 23.5016 16.0026 5.06869 16.0026 4.78776 GPRESSAVG: 9682000 -18.2913 -1.20872 5.78421 -1.71366 23.2074 16.1508 4.72541 15.8867 4.82424 TIMING: 9682000 CPU: 25433.4, 0.00257662/step Wall: 25433.4, 0.00257662/step, 0.227602 hours remaining, 209.000000 MB of memory in use. ENERGY: 9682000 673.7821 1831.8534 1714.5128 108.1787 -212496.5662 18194.5067 0.0000 0.0000 34527.8968 -155445.8357 299.4438 -189973.7325 -155358.9935 298.9049 -124.3569 -88.7760 560425.9009 3.2900 3.2468 PRESSURE: 9683000 -114.055 -121.392 -302.797 -121.393 69.1406 -4.75419 -302.797 -4.75459 -98.6577 GPRESSURE: 9683000 -76.9411 -94.7159 -215.971 -117.267 92.9277 18.8903 -346.676 19.0877 -53.5123 PRESSAVG: 9683000 -41.7419 -9.39216 -41.7098 -9.39216 12.7733 -29.436 -41.7098 -29.436 42.7542 GPRESSAVG: 9683000 -41.9585 -10.0465 -41.9368 -9.18083 12.993 -29.8619 -41.275 -28.6683 42.8217 TIMING: 9683000 CPU: 25436, 0.00257285/step Wall: 25436, 0.00257285/step, 0.226554 hours remaining, 209.000000 MB of memory in use. ENERGY: 9683000 604.1853 1829.3078 1686.6845 109.6557 -212425.6555 18197.4702 0.0000 0.0000 34486.9096 -155511.4424 299.0884 -189998.3520 -155419.6476 298.7718 -47.8574 -12.5086 562030.8057 4.5952 4.6188 PRESSURE: 9684000 60.6243 -23.8369 -109.993 -23.8361 -167.042 -77.2627 -109.991 -77.2609 93.2639 GPRESSURE: 9684000 139.591 67.4542 -77.7696 2.1777 -208.373 12.0397 -203.69 -112.01 148.99 PRESSAVG: 9684000 -38.4205 -7.37434 -27.823 -7.37435 16.0985 -34.8472 -27.823 -34.8473 21.2217 GPRESSAVG: 9684000 -38.2965 -6.85167 -27.8281 -7.29523 16.1131 -34.7424 -28.2412 -35.2685 21.3058 TIMING: 9684000 CPU: 25438.5, 0.00257618/step Wall: 25438.5, 0.00257618/step, 0.226131 hours remaining, 209.000000 MB of memory in use. ENERGY: 9684000 606.9017 1782.0203 1719.5271 105.3551 -212582.0418 18245.4750 0.0000 0.0000 34790.4466 -155332.3160 301.7208 -190122.7626 -155239.9411 298.6731 -4.3846 26.7360 560535.7144 -0.3668 -0.2925 LDB: ============= START OF LOAD BALANCING ============== 25442.5 LDB: ============== END OF LOAD BALANCING =============== 25442.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25442.5 LDB: ============= START OF LOAD BALANCING ============== 25442.7 LDB: Largest compute 5839 load 0.018799 is 15.7% of average load 0.119757 LDB: Average compute 0.001323 is 1.1% of average load 0.119757 LDB: TIME 25442.7 LOAD: AVG 0.119757 MAX 0.163097 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.945 MB LDB: TIME 25442.7 LOAD: AVG 0.119757 MAX 0.163097 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.945 MB LDB: TIME 25442.7 LOAD: AVG 0.119757 MAX 0.163097 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.945 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25442.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25442.7 PRESSURE: 9685000 38.8833 278.434 37.43 278.436 -213.727 19.962 37.4299 19.962 -229.489 GPRESSURE: 9685000 83.1105 317.495 10.7945 143.723 -167.459 -14.2712 117.098 11.1971 -232.699 PRESSAVG: 9685000 7.0299 23.322 16.2517 23.3221 -5.65235 1.54088 16.2517 1.54087 -11.2793 GPRESSAVG: 9685000 7.20081 22.9104 16.1408 22.7464 -5.71876 1.76293 16.6528 1.31758 -11.3075 TIMING: 9685000 CPU: 25441.1, 0.00259265/step Wall: 25441.1, 0.00259265/step, 0.226857 hours remaining, 207.515625 MB of memory in use. ENERGY: 9685000 622.6740 1797.9271 1715.5492 92.0356 -212009.1743 17905.2226 0.0000 0.0000 34372.9791 -155502.7866 298.1003 -189875.7657 -155408.2603 298.9519 -134.7774 -105.6826 561968.0456 -3.3006 -3.2751 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9685000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9685000 WRITING COORDINATES TO RESTART FILE AT STEP 9685000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9685000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9686000 312.695 -69.0108 184.221 -69.0102 52.7926 -43.4822 184.22 -43.4829 142.653 GPRESSURE: 9686000 315.275 -119.188 120.902 25.92 116.548 3.39217 249.435 -112.164 172.827 PRESSAVG: 9686000 -5.41562 54.6694 13.1906 54.6694 -29.6446 -34.1393 13.1906 -34.1393 43.4053 GPRESSAVG: 9686000 -5.63167 54.869 13.5129 54.7677 -29.5504 -34.4205 13.1952 -33.6437 43.6324 TIMING: 9686000 CPU: 25443.8, 0.00261696/step Wall: 25443.8, 0.00261696/step, 0.228257 hours remaining, 207.718750 MB of memory in use. ENERGY: 9686000 613.8849 1856.5089 1719.4479 110.2072 -212423.3951 18431.5940 0.0000 0.0000 34591.9205 -155099.8318 299.9991 -189691.7523 -155012.8516 298.9947 169.3800 201.5497 560319.8311 2.7817 2.8168 PRESSURE: 9687000 178.787 123.389 -101.342 123.388 -41.3747 0.949809 -101.342 0.947662 72.2681 GPRESSURE: 9687000 232.476 42.1028 -52.1876 173.729 0.439315 -56.0872 -110.886 27.0405 74.9952 PRESSAVG: 9687000 -11.6881 22.83 -0.910922 22.83 21.6473 -15.6403 -0.910913 -15.6404 0.221201 GPRESSAVG: 9687000 -11.738 22.9998 -0.947091 23.2377 21.5764 -15.3527 -0.983675 -16.3035 -0.0105003 TIMING: 9687000 CPU: 25446.3, 0.00257199/step Wall: 25446.3, 0.00257199/step, 0.22362 hours remaining, 207.718750 MB of memory in use. ENERGY: 9687000 566.3717 1803.0682 1717.9774 98.3989 -212410.7011 18337.8008 0.0000 0.0000 34510.8718 -155376.2122 299.2962 -189887.0840 -155286.2717 300.2339 69.8933 102.6367 561820.8809 3.3935 3.2760 PRESSURE: 9688000 -105.043 -41.9378 -159.981 -41.9388 12.5541 56.8149 -159.98 56.8148 -83.077 GPRESSURE: 9688000 -97.32 -104.262 -120.131 4.59292 110.334 116.023 -197.39 67.3735 -79.3021 PRESSAVG: 9688000 -10.1962 0.019448 17.0178 0.019463 8.55173 6.97207 17.0178 6.97208 -13.7602 GPRESSAVG: 9688000 -10.164 -0.485397 17.1546 -0.216157 8.30423 6.95255 16.6638 7.39035 -13.6099 TIMING: 9688000 CPU: 25448.9, 0.00258297/step Wall: 25448.9, 0.00258297/step, 0.223857 hours remaining, 207.718750 MB of memory in use. ENERGY: 9688000 594.9247 1776.6194 1709.0236 109.6561 -212319.8881 18343.0585 0.0000 0.0000 34548.5139 -155238.0919 299.6226 -189786.6058 -155136.8505 299.2527 -58.5221 -22.0961 562634.4102 -5.1349 -5.1566 LDB: ============= START OF LOAD BALANCING ============== 25452.8 LDB: ============== END OF LOAD BALANCING =============== 25452.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25452.8 LDB: ============= START OF LOAD BALANCING ============== 25453.1 LDB: Largest compute 5839 load 0.020642 is 17.2% of average load 0.119727 LDB: Average compute 0.001322 is 1.1% of average load 0.119727 LDB: TIME 25453.1 LOAD: AVG 0.119727 MAX 0.162488 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.859 MB LDB: TIME 25453.1 LOAD: AVG 0.119727 MAX 0.162488 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.062 MB LDB: TIME 25453.1 LOAD: AVG 0.119727 MAX 0.162488 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.062 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25453.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25453.1 PRESSURE: 9689000 -358.983 -94.2482 137.062 -94.2476 -326.102 48.297 137.061 48.2975 -47.7029 GPRESSURE: 9689000 -336.061 -134.855 164.329 -54.5004 -317.941 147.213 114.601 -31.4634 23.6698 PRESSAVG: 9689000 8.65482 1.31955 -30.9642 1.31957 6.33557 -0.863117 -30.9643 -0.863086 -3.45078 GPRESSAVG: 9689000 8.73093 1.43298 -31.5266 1.06445 6.19692 -0.753863 -30.4362 -1.083 -3.47322 TIMING: 9689000 CPU: 25451.5, 0.00259961/step Wall: 25451.5, 0.00259961/step, 0.224577 hours remaining, 209.375000 MB of memory in use. ENERGY: 9689000 620.7808 1813.6071 1716.8768 107.5549 -211772.5477 17847.6285 0.0000 0.0000 34479.1242 -155186.9754 299.0208 -189666.0996 -155093.7406 299.7246 -244.2626 -210.1107 562699.4935 3.8465 3.8182 PRESSURE: 9690000 244.024 -30.071 1.70877 -30.0714 129.3 -145.638 1.70897 -145.637 141.392 GPRESSURE: 9690000 317.424 9.57341 95.9393 -12.5042 147.141 -115.08 -33.9811 -145.124 154.521 PRESSAVG: 9690000 7.92895 -25.9562 -29.0306 -25.9562 19.6321 14.3426 -29.0306 14.3425 -26.4444 GPRESSAVG: 9690000 8.063 -26.2994 -28.2521 -25.5439 19.6929 13.8368 -28.9608 14.566 -26.488 TIMING: 9690000 CPU: 25454.1, 0.00258121/step Wall: 25454.1, 0.00258121/step, 0.222271 hours remaining, 209.613281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9690000 616.9276 1806.9685 1684.3816 103.6341 -212507.2023 18539.0807 0.0000 0.0000 34550.7739 -155205.4359 299.6422 -189756.2098 -155097.0309 299.6320 171.5719 206.3620 561354.1496 0.3722 0.4226 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9690000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9690000 WRITING COORDINATES TO RESTART FILE AT STEP 9690000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9690000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9691000 385.29 -19.4199 -77.9194 -19.4196 94.5922 45.5596 -77.9198 45.5608 30.0011 GPRESSURE: 9691000 392.699 -18.4267 -76.4908 6.59776 124.296 -42.4548 -108.29 78.6263 82.62 PRESSAVG: 9691000 31.9663 -32.7003 -6.65918 -32.7004 -13.285 -6.78834 -6.65915 -6.78835 -32.1934 GPRESSAVG: 9691000 31.8952 -32.7151 -6.99616 -32.5801 -13.4527 -6.41963 -6.74511 -6.93841 -32.0116 TIMING: 9691000 CPU: 25456.7, 0.00259092/step Wall: 25456.7, 0.00259092/step, 0.222387 hours remaining, 209.738281 MB of memory in use. ENERGY: 9691000 593.9744 1841.1678 1696.2296 107.2003 -212277.6786 18514.9480 0.0000 0.0000 34628.4299 -154895.7285 300.3157 -189524.1584 -154801.1192 300.0590 169.9612 199.8718 561427.9652 -4.5040 -4.5230 PRESSURE: 9692000 170.52 141.233 -44.8565 141.234 42.9054 19.3177 -44.8574 19.3165 1.12028 GPRESSURE: 9692000 197.355 179.281 -27.8953 196.036 66.9002 154.308 -88.4598 -19.8807 58.6115 PRESSAVG: 9692000 -13.6583 -6.05957 -11.8622 -6.05955 4.83034 2.02255 -11.8622 2.02253 5.04532 GPRESSAVG: 9692000 -13.5769 -5.72138 -12.1456 -6.44749 5.06513 2.36463 -11.7277 2.04997 4.83091 TIMING: 9692000 CPU: 25459.3, 0.00257537/step Wall: 25459.3, 0.00257537/step, 0.220337 hours remaining, 209.738281 MB of memory in use. ENERGY: 9692000 669.7662 1763.3212 1720.2229 92.9581 -212230.3324 18362.5590 0.0000 0.0000 34479.9166 -155141.5884 299.0277 -189621.5050 -155044.9765 300.1405 71.5154 107.6224 561473.5595 -1.2609 -1.2270 LDB: ============= START OF LOAD BALANCING ============== 25463.2 LDB: ============== END OF LOAD BALANCING =============== 25463.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25463.2 LDB: ============= START OF LOAD BALANCING ============== 25463.4 LDB: Largest compute 5839 load 0.021244 is 17.7% of average load 0.119779 LDB: Average compute 0.001322 is 1.1% of average load 0.119779 LDB: TIME 25463.4 LOAD: AVG 0.119779 MAX 0.160981 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.773 MB LDB: TIME 25463.4 LOAD: AVG 0.119779 MAX 0.160981 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.773 MB LDB: TIME 25463.4 LOAD: AVG 0.119779 MAX 0.160981 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.773 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25463.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25463.5 PRESSURE: 9693000 -110.339 -104.124 -33.8941 -104.125 -85.3714 55.7333 -33.893 55.7336 313.648 GPRESSURE: 9693000 -96.2707 -72.2091 -63.1796 -97.3338 -28.5908 136.817 -10.5959 79.2649 330.758 PRESSAVG: 9693000 -22.6473 12.0081 -2.65321 12.0081 11.4424 -2.19893 -2.65321 -2.19897 15.6547 GPRESSAVG: 9693000 -22.6997 11.6971 -2.66082 11.9961 11.5489 -2.06959 -3.01447 -2.52405 15.5877 TIMING: 9693000 CPU: 25461.8, 0.00258373/step Wall: 25461.8, 0.00258373/step, 0.220335 hours remaining, 208.089844 MB of memory in use. ENERGY: 9693000 627.4779 1788.5555 1690.7641 102.1506 -212657.5846 18462.1835 0.0000 0.0000 34530.0761 -155456.3769 299.4627 -189986.4530 -155364.4277 299.8620 39.3125 68.6320 560023.9518 1.4833 1.4790 PRESSURE: 9694000 -112.922 -16.5922 136.374 -16.5934 -240.82 93.9951 136.374 93.9943 -345.124 GPRESSURE: 9694000 -84.1034 -45.7592 102.536 3.96248 -166.46 70.8415 180.67 71.2684 -348.663 PRESSAVG: 9694000 -6.18901 -25.4534 7.35183 -25.4535 0.720499 -17.7187 7.35183 -17.7187 11.3992 GPRESSAVG: 9694000 -5.9982 -25.1712 7.38038 -25.3613 0.682943 -18.2154 7.44515 -17.5873 11.4798 TIMING: 9694000 CPU: 25464.4, 0.00257158/step Wall: 25464.4, 0.00257158/step, 0.218585 hours remaining, 208.089844 MB of memory in use. ENERGY: 9694000 617.5844 1824.0923 1717.2867 95.7802 -212154.2518 17984.6608 0.0000 0.0000 34469.5409 -155445.3065 298.9377 -189914.8474 -155345.2739 298.9221 -232.9552 -199.7422 562533.5588 1.9769 2.0549 PRESSURE: 9695000 146.837 30.0447 -65.856 30.0435 302.485 159.33 -65.8566 159.332 -18.0254 GPRESSURE: 9695000 221.795 89.6508 -4.05292 10.7718 285.322 167.55 -70.8951 142.275 16.8534 PRESSAVG: 9695000 -11.4711 22.8887 8.09579 22.8887 -1.67463 -11.8338 8.0958 -11.8338 -0.918244 GPRESSAVG: 9695000 -11.1758 22.8301 8.10078 22.6436 -2.04251 -11.5877 8.29722 -11.7403 -0.816721 TIMING: 9695000 CPU: 25467, 0.00257522/step Wall: 25467, 0.00257522/step, 0.218178 hours remaining, 208.089844 MB of memory in use. ENERGY: 9695000 583.2763 1837.0957 1739.2482 111.2780 -212494.9843 18527.0911 0.0000 0.0000 34419.8580 -155277.1371 298.5069 -189696.9951 -155182.9746 299.1909 143.7655 174.6571 562487.5519 -4.6880 -4.6783 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9695000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9695000 WRITING COORDINATES TO RESTART FILE AT STEP 9695000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9695000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9696000 -39.0282 63.1793 -116.578 63.1791 -124.855 -96.3075 -116.578 -96.3064 108.382 GPRESSURE: 9696000 17.3771 53.1457 -36.5224 21.0243 -155.434 -26.379 -69.471 -176.849 171.928 PRESSAVG: 9696000 -3.49872 34.1552 13.1321 34.1552 8.81641 2.18284 13.1321 2.18282 0.651882 GPRESSAVG: 9696000 -3.58702 34.3993 13.0443 34.4183 8.96763 2.42882 12.9833 2.29412 0.541842 TIMING: 9696000 CPU: 25469.7, 0.00266337/step Wall: 25469.7, 0.00266337/step, 0.224907 hours remaining, 208.089844 MB of memory in use. ENERGY: 9696000 604.0829 1764.0943 1703.8714 95.5946 -212606.6895 18380.0826 0.0000 0.0000 34321.8634 -155737.1003 297.6570 -190058.9637 -155640.2834 298.7826 -18.5004 11.2904 560313.0292 1.9899 1.9742 LDB: ============= START OF LOAD BALANCING ============== 25473.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 25473.6 LDB: =============== DONE WITH MIGRATION ================ 25473.6 LDB: ============= START OF LOAD BALANCING ============== 25473.8 LDB: Largest compute 5840 load 0.018891 is 15.8% of average load 0.119851 LDB: Average compute 0.001321 is 1.1% of average load 0.119851 LDB: TIME 25473.8 LOAD: AVG 0.119851 MAX 0.160545 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.609 MB LDB: TIME 25473.8 LOAD: AVG 0.119851 MAX 0.160545 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.684 MB LDB: TIME 25473.8 LOAD: AVG 0.119851 MAX 0.160545 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.684 MB LDB: ============== END OF LOAD BALANCING =============== 25473.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25473.8 PRESSURE: 9697000 -61.5179 55.6189 -40.5811 55.6179 -112.867 8.13353 -40.5803 8.13362 -160.009 GPRESSURE: 9697000 -39.2926 62.0134 9.79421 73.819 -67.7916 71.1145 -33.9932 -42.7952 -139.777 PRESSAVG: 9697000 -18.4397 12.9821 -1.18536 12.9822 19.6678 -5.73014 -1.18536 -5.73015 -2.12922 GPRESSAVG: 9697000 -18.6378 12.8847 -1.18669 13.4023 19.4471 -5.79758 -1.35065 -5.48224 -1.78243 TIMING: 9697000 CPU: 25472.2, 0.00258274/step Wall: 25472.2, 0.00258274/step, 0.217381 hours remaining, 208.796875 MB of memory in use. ENERGY: 9697000 603.2332 1776.1922 1710.4109 101.3986 -212500.9444 18158.3106 0.0000 0.0000 34222.6813 -155928.7176 296.7968 -190151.3989 -155837.7234 297.2887 -111.4646 -82.2869 560591.4375 -0.3004 -0.3244 PRESSURE: 9698000 -97.7802 -104.121 -89.9296 -104.12 -115.381 -150.333 -89.929 -150.335 50.3179 GPRESSURE: 9698000 -39.3894 -87.7864 -86.8855 -110.213 -125.22 -81.5973 -127.635 -179.104 99.3824 PRESSAVG: 9698000 1.90874 -0.874747 -0.249121 -0.874785 -1.15404 -26.574 -0.249128 -26.574 -1.21071 GPRESSAVG: 9698000 2.04152 -0.965169 -0.258056 -0.946641 -1.04164 -26.6495 -0.137681 -27.1135 -1.48736 TIMING: 9698000 CPU: 25474.8, 0.00257537/step Wall: 25474.8, 0.00257537/step, 0.216045 hours remaining, 209.203125 MB of memory in use. ENERGY: 9698000 614.5133 1820.7160 1726.2787 92.4797 -212666.2237 18258.1762 0.0000 0.0000 34614.7775 -155539.2823 300.1973 -190154.0598 -155446.0129 298.2196 -54.2812 -21.7424 560564.4395 -0.1520 -0.1625 PRESSURE: 9699000 -55.3049 -89.4721 45.1932 -89.4734 -176.488 60.9955 45.1925 60.9937 26.4619 GPRESSURE: 9699000 -77.1171 -92.015 -0.00684208 -151.579 -146.659 4.58908 24.4245 -1.23943 116.63 PRESSAVG: 9699000 7.69795 -9.92816 7.88773 -9.9282 3.81486 -7.54234 7.88769 -7.54239 10.711 GPRESSAVG: 9699000 7.47095 -9.90906 8.29266 -10.0354 4.01879 -7.29147 7.83976 -7.73872 10.794 TIMING: 9699000 CPU: 25477.4, 0.00257512/step Wall: 25477.4, 0.00257512/step, 0.215309 hours remaining, 209.203125 MB of memory in use. ENERGY: 9699000 631.7826 1775.9179 1703.1198 94.9624 -212231.2650 18243.6882 0.0000 0.0000 34646.7688 -155135.0253 300.4747 -189781.7941 -155041.6146 299.3055 -68.4437 -35.7153 561209.8343 7.4079 7.4279 PRESSURE: 9700000 79.4827 -4.92443 213.435 -4.92552 -0.452215 110.942 213.436 110.943 109.048 GPRESSURE: 9700000 109.418 44.7374 191.97 120.881 23.3751 117.329 325.197 145.982 155.235 PRESSAVG: 9700000 -26.2386 -24.444 -14.3736 -24.444 -27.0562 -1.41651 -14.3737 -1.41651 73.0131 GPRESSAVG: 9700000 -26.1125 -24.202 -14.6154 -24.1938 -27.0612 -1.62753 -14.1592 -0.944846 72.8198 TIMING: 9700000 CPU: 25480, 0.00258541/step Wall: 25480, 0.00258541/step, 0.215451 hours remaining, 209.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9700000 619.7075 1769.7434 1722.2660 109.0378 -212005.5504 18177.2217 0.0000 0.0000 34639.2583 -154968.3158 300.4096 -189607.5741 -154871.8422 300.0274 62.6929 96.0095 561951.9148 6.5728 6.5487 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9700000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9700000 WRITING COORDINATES TO RESTART FILE AT STEP 9700000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9700000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 25483.9 LDB: ============== END OF LOAD BALANCING =============== 25483.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25483.9 LDB: ============= START OF LOAD BALANCING ============== 25484.2 LDB: Largest compute 5839 load 0.019183 is 16.0% of average load 0.119798 LDB: Average compute 0.001331 is 1.1% of average load 0.119798 LDB: TIME 25484.2 LOAD: AVG 0.119798 MAX 0.161778 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 210.148 MB LDB: TIME 25484.2 LOAD: AVG 0.119798 MAX 0.161778 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.352 MB LDB: TIME 25484.2 LOAD: AVG 0.119798 MAX 0.161778 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.352 MB LDB: ============== END OF LOAD BALANCING =============== 25484.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25484.2 PRESSURE: 9701000 114.741 -25.6363 142.056 -25.636 -41.579 -63.3514 142.056 -63.3511 -94.3315 GPRESSURE: 9701000 169.266 -63.6204 166.245 11.5543 -28.527 -102.004 100.564 -60.8281 -56.8038 PRESSAVG: 9701000 22.0337 -0.139088 29.08 -0.139143 24.6949 5.23361 29.08 5.23366 -29.0627 GPRESSAVG: 9701000 21.9199 -0.781069 28.8394 0.0374756 24.6667 5.03546 29.1207 4.96259 -28.9142 TIMING: 9701000 CPU: 25482.6, 0.00262377/step Wall: 25482.6, 0.00262377/step, 0.217918 hours remaining, 210.851562 MB of memory in use. ENERGY: 9701000 612.0921 1785.6987 1706.5818 104.4507 -212130.0694 18197.9633 0.0000 0.0000 34334.3010 -155388.9818 297.7649 -189723.2828 -155292.9001 299.3775 -7.0566 27.9785 561829.3839 5.8886 5.8908 PRESSURE: 9702000 43.9763 13.5707 82.1142 13.5705 56.4467 -54.5919 82.1138 -54.5934 -13.6825 GPRESSURE: 9702000 78.5911 -67.6734 61.5326 129.747 47.1522 -10.0067 137.664 -52.1529 61.9304 PRESSAVG: 9702000 -3.51796 -5.05445 6.77855 -5.05447 -20.9861 -2.72645 6.77853 -2.72644 19.5529 GPRESSAVG: 9702000 -3.28537 -4.76336 6.64168 -4.91554 -20.8957 -2.41007 6.89297 -2.91618 19.2178 TIMING: 9702000 CPU: 25485.2, 0.00258535/step Wall: 25485.2, 0.00258535/step, 0.214009 hours remaining, 210.921875 MB of memory in use. ENERGY: 9702000 620.2023 1781.3532 1725.7502 100.6334 -212448.6847 18331.2201 0.0000 0.0000 34631.5102 -155258.0155 300.3424 -189889.5256 -155161.7619 299.2161 28.9135 62.5579 561514.7875 -1.6504 -1.6544 PRESSURE: 9703000 -80.5244 58.5831 -44.4621 58.5814 30.4134 -204.708 -44.4625 -204.707 -59.8368 GPRESSURE: 9703000 -39.559 42.277 8.7323 83.651 59.5038 -188.916 -92.8481 -155.11 -32.5339 PRESSAVG: 9703000 -14.444 -3.61637 -10.109 -3.6164 9.6124 -5.62991 -10.109 -5.62992 -0.224468 GPRESSAVG: 9703000 -14.5203 -3.29916 -9.8402 -4.26583 9.68917 -5.58304 -10.591 -5.22089 -0.222721 TIMING: 9703000 CPU: 25487.8, 0.00258012/step Wall: 25487.8, 0.00258012/step, 0.21286 hours remaining, 210.921875 MB of memory in use. ENERGY: 9703000 592.7404 1787.6834 1733.2036 117.5343 -212533.8139 18334.9906 0.0000 0.0000 34393.1453 -155574.5162 298.2752 -189967.6615 -155479.6818 298.5416 -36.6493 -4.1964 562212.7197 -1.6854 -1.6846 PRESSURE: 9704000 -92.5606 -208.497 120.463 -208.496 -97.1962 -36.6954 120.463 -36.6967 -82.6624 GPRESSURE: 9704000 -84.9326 -242.855 178.098 -83.505 -44.0005 -94.6473 94.3121 46.6883 -40.2354 PRESSAVG: 9704000 -2.07034 3.11084 -3.6795 3.11088 11.3505 4.66964 -3.67949 4.6696 0.871891 GPRESSAVG: 9704000 -2.18328 2.50628 -3.97489 3.68592 11.2237 4.58237 -3.74167 4.73828 1.14709 TIMING: 9704000 CPU: 25490.3, 0.00257601/step Wall: 25490.3, 0.00257601/step, 0.211805 hours remaining, 210.921875 MB of memory in use. ENERGY: 9704000 594.0879 1791.7826 1718.6975 97.2022 -212824.8836 18373.6781 0.0000 0.0000 34420.7337 -155828.7016 298.5145 -190249.4353 -155724.2525 298.5928 -90.8064 -56.3895 562990.8475 3.3840 3.3958 LDB: ============= START OF LOAD BALANCING ============== 25494.3 LDB: ============== END OF LOAD BALANCING =============== 25494.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25494.3 LDB: ============= START OF LOAD BALANCING ============== 25494.5 LDB: Largest compute 5839 load 0.018983 is 15.9% of average load 0.119743 LDB: Average compute 0.001323 is 1.1% of average load 0.119743 LDB: TIME 25494.5 LOAD: AVG 0.119743 MAX 0.161893 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.055 MB LDB: TIME 25494.5 LOAD: AVG 0.119743 MAX 0.161893 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.074 MB LDB: TIME 25494.5 LOAD: AVG 0.119743 MAX 0.161893 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.074 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25494.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25494.5 PRESSURE: 9705000 -134.949 80.163 122.016 80.1642 71.5266 -59.4403 122.016 -59.4428 301.66 GPRESSURE: 9705000 -44.9376 128.393 124.527 93.0403 94.169 -50.1392 142.279 -100.086 283.733 PRESSAVG: 9705000 10.6636 -0.132808 -1.11758 -0.132812 -0.0320867 -11.0602 -1.11756 -11.0602 -7.85268 GPRESSAVG: 9705000 10.8375 0.240164 -0.950851 -0.0148608 0.0368767 -11.0967 -1.22777 -10.9596 -8.13368 TIMING: 9705000 CPU: 25492.9, 0.00258568/step Wall: 25492.9, 0.00258568/step, 0.211882 hours remaining, 210.121094 MB of memory in use. ENERGY: 9705000 532.5751 1842.4453 1712.7917 100.8893 -212380.9484 18217.8356 0.0000 0.0000 34171.2974 -155803.1140 296.3512 -189974.4113 -155711.0998 298.0177 79.4126 110.9883 561245.3266 0.9263 0.9136 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9705000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9705000 WRITING COORDINATES TO RESTART FILE AT STEP 9705000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9705000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9706000 -28.6969 8.82554 102.435 8.82658 -105.028 90.6387 102.434 90.6382 -92.4001 GPRESSURE: 9706000 -22.5987 -33.3051 95.3874 -148.812 -30.8442 129.768 64.3549 109.908 -84.019 PRESSAVG: 9706000 -27.922 13.9451 10.7874 13.9451 30.8355 -14.5863 10.7874 -14.5862 -0.998647 GPRESSAVG: 9706000 -27.9632 13.652 10.3625 13.5253 30.8937 -14.388 11.0266 -14.863 -0.811645 TIMING: 9706000 CPU: 25495.5, 0.00259009/step Wall: 25495.5, 0.00259009/step, 0.211524 hours remaining, 210.300781 MB of memory in use. ENERGY: 9706000 620.3466 1807.9418 1738.6157 106.9024 -212100.7379 18170.1327 0.0000 0.0000 34281.2005 -155375.5982 297.3043 -189656.7987 -155284.4403 298.2030 -75.3751 -45.8206 562500.9910 0.6383 0.7063 PRESSURE: 9707000 69.9174 -105.744 38.282 -105.745 -38.3663 -35.7249 38.2817 -35.7255 281.205 GPRESSURE: 9707000 172.355 -90.2455 26.6545 -116.441 -79.5021 -191.355 65.6199 -73.4364 324.711 PRESSAVG: 9707000 -40.981 30.8218 -1.94354 30.8218 6.67668 15.7445 -1.94356 15.7445 32.0691 GPRESSAVG: 9707000 -40.6121 30.7602 -1.59891 30.7777 6.5403 15.865 -2.24715 14.966 32.0944 TIMING: 9707000 CPU: 25498.1, 0.00257345/step Wall: 25498.1, 0.00257345/step, 0.20945 hours remaining, 210.300781 MB of memory in use. ENERGY: 9707000 597.5093 1855.6108 1710.2024 110.5670 -213028.5854 18651.3966 0.0000 0.0000 34413.5904 -155689.7089 298.4525 -190103.2993 -155600.8486 298.7235 104.2521 139.1882 562701.0495 -0.7451 -0.6591 PRESSURE: 9708000 -17.2313 33.7478 72.2469 33.7474 70.1409 -78.0347 72.247 -78.0331 -245.969 GPRESSURE: 9708000 -6.3036 75.8789 87.9086 75.1511 137.2 -43.4421 53.2284 -7.0653 -227.192 PRESSAVG: 9708000 -12.6468 33.7177 20.5272 33.7177 -9.61964 -7.19895 20.5272 -7.19895 21.9161 GPRESSAVG: 9708000 -12.8802 33.7806 20.5408 33.8373 -9.6865 -6.71828 20.8334 -6.3875 21.994 TIMING: 9708000 CPU: 25500.6, 0.00256258/step Wall: 25500.6, 0.00256258/step, 0.207854 hours remaining, 210.300781 MB of memory in use. ENERGY: 9708000 593.9587 1768.2225 1715.3430 89.5912 -212853.6907 18340.0387 0.0000 0.0000 34514.9304 -155831.6061 299.3314 -190346.5365 -155742.8799 297.7990 -64.3533 -32.0985 561607.6664 -0.1168 -0.1909 LDB: ============= START OF LOAD BALANCING ============== 25504.6 LDB: ============== END OF LOAD BALANCING =============== 25504.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25504.6 LDB: ============= START OF LOAD BALANCING ============== 25504.8 LDB: Largest compute 5839 load 0.021292 is 17.8% of average load 0.119663 LDB: Average compute 0.001328 is 1.1% of average load 0.119663 LDB: TIME 25504.8 LOAD: AVG 0.119663 MAX 0.162579 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.488 MB LDB: TIME 25504.8 LOAD: AVG 0.119663 MAX 0.162579 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.488 MB LDB: TIME 25504.8 LOAD: AVG 0.119663 MAX 0.162579 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.488 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25504.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25504.8 PRESSURE: 9709000 -221.965 -33.8763 -57.6832 -33.8761 -184.617 -37.3626 -57.6839 -37.3643 37.9576 GPRESSURE: 9709000 -224.129 -50.8052 -45.8455 -64.5226 -166.526 -0.785759 -62.9369 20.9646 116.638 PRESSAVG: 9709000 14.6296 10.658 -6.65709 10.658 19.0275 10.4378 -6.65711 10.4378 -20.7954 GPRESSAVG: 9709000 14.4199 10.4947 -6.98445 10.5202 19.3817 10.1192 -6.98878 10.4396 -20.7034 TIMING: 9709000 CPU: 25503.2, 0.00257974/step Wall: 25503.2, 0.00257974/step, 0.208529 hours remaining, 207.902344 MB of memory in use. ENERGY: 9709000 594.6617 1782.1930 1722.5076 104.7106 -212188.2563 18069.9839 0.0000 0.0000 34613.2934 -155300.9060 300.1844 -189914.1994 -155214.0947 298.9241 -122.8748 -91.3390 561600.1013 4.2872 4.3661 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9710000 WRITING COORDINATES TO RESTART FILE AT STEP 9710000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9710000 -173.212 -170.849 -55.4111 -170.849 434.287 -6.30138 -55.4111 -6.30228 -13.3003 GPRESSURE: 9710000 -150.143 -99.7809 -75.5337 -250.061 440.421 -40.1014 -38.8056 14.9842 48.7975 PRESSAVG: 9710000 -20.7688 -33.6399 14.4521 -33.6399 23.6192 -33.77 14.4521 -33.77 -11.1292 GPRESSAVG: 9710000 -20.6434 -32.8965 14.5139 -33.6014 23.468 -33.5722 14.6799 -34.0613 -11.2459 TIMING: 9710000 CPU: 25505.9, 0.0026252/step Wall: 25505.9, 0.0026252/step, 0.211475 hours remaining, 207.972656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9710000 609.4317 1741.0790 1731.7980 103.1006 -212822.2948 18517.3114 0.0000 0.0000 34470.2275 -155649.3465 298.9437 -190119.5741 -155560.3120 299.0751 82.5917 113.0252 561071.6337 -2.7596 -2.8071 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9710000 WRITING VELOCITIES TO RESTART FILE AT STEP 9710000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9711000 313.392 -68.307 22.736 -68.3062 304.733 62.0413 22.7348 62.0408 207.806 GPRESSURE: 9711000 349.472 -6.15018 55.6367 -45.9636 314.925 11.2844 -23.6714 44.8241 257.981 PRESSAVG: 9711000 -0.320985 -12.9583 16.6199 -12.9584 23.0706 -0.27231 16.6199 -0.272273 -14.3887 GPRESSAVG: 9711000 -0.403793 -13.1596 16.8429 -12.8484 22.9265 -0.38643 16.5255 -0.297134 -14.29 TIMING: 9711000 CPU: 25508.4, 0.00257004/step Wall: 25508.4, 0.00257004/step, 0.206317 hours remaining, 207.972656 MB of memory in use. ENERGY: 9711000 590.4219 1802.8421 1726.2870 97.5660 -212947.6281 18844.6921 0.0000 0.0000 34502.8086 -155383.0102 299.2262 -189885.8189 -155295.6849 298.9606 275.3102 307.4591 561685.5399 2.7870 2.7442 PRESSURE: 9712000 241.871 -38.2527 116.654 -38.2529 -289.997 -47.6389 116.654 -47.6369 -8.16731 GPRESSURE: 9712000 222.198 -28.9083 2.99904 -23.3912 -225.001 -86.4511 195.168 13.3624 37.1897 PRESSAVG: 9712000 26.7435 -17.3099 8.13415 -17.3098 -19.8091 4.99251 8.1342 4.9926 8.15647 GPRESSAVG: 9712000 26.7713 -17.4613 7.87583 -17.498 -19.706 4.93243 8.02015 5.05172 8.10824 TIMING: 9712000 CPU: 25511, 0.00257136/step Wall: 25511, 0.00257136/step, 0.205709 hours remaining, 207.992188 MB of memory in use. ENERGY: 9712000 623.7224 1765.4773 1699.9782 94.4288 -212535.1742 18175.7310 0.0000 0.0000 34560.8459 -155614.9906 299.7296 -190175.8365 -155510.2443 298.4860 -18.7642 11.4621 561066.1441 5.0303 5.0579 LDB: ============= START OF LOAD BALANCING ============== 25514.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 25514.9 LDB: =============== DONE WITH MIGRATION ================ 25514.9 LDB: ============= START OF LOAD BALANCING ============== 25515.2 LDB: Largest compute 5839 load 0.020601 is 17.2% of average load 0.119751 LDB: Average compute 0.001325 is 1.1% of average load 0.119751 LDB: TIME 25515.2 LOAD: AVG 0.119751 MAX 0.164578 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.008 MB LDB: TIME 25515.2 LOAD: AVG 0.119751 MAX 0.164578 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.215 MB LDB: TIME 25515.2 LOAD: AVG 0.119751 MAX 0.164578 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.215 MB LDB: ============== END OF LOAD BALANCING =============== 25515.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25515.2 PRESSURE: 9713000 24.2045 1.69979 -4.67194 1.6993 131.309 -101.424 -4.6723 -101.425 276.276 GPRESSURE: 9713000 86.0084 25.6316 -0.960618 41.9392 202.719 -155.442 -12.4929 8.06824 238.34 PRESSAVG: 9713000 12.0007 -13.1124 1.72918 -13.1124 24.9237 9.2504 1.72913 9.2504 -25.4477 GPRESSAVG: 9713000 11.8425 -12.7397 1.77833 -13.2826 24.979 9.55727 1.94715 9.35297 -25.2916 TIMING: 9713000 CPU: 25513.6, 0.00259533/step Wall: 25513.6, 0.00259533/step, 0.206906 hours remaining, 210.152344 MB of memory in use. ENERGY: 9713000 619.9852 1818.6967 1749.4994 106.6883 -212947.0527 18631.3493 0.0000 0.0000 34229.8169 -155791.0170 296.8587 -190020.8339 -155700.7548 298.5292 143.9298 175.6891 561250.3717 3.8255 3.8433 PRESSURE: 9714000 -106.014 -36.6393 -27.3723 -36.6398 -235.672 -2.10901 -27.3725 -2.10778 25.655 GPRESSURE: 9714000 -69.0772 -104.487 -1.13507 80.2441 -179.682 2.32857 4.44422 14.5732 31.0666 PRESSAVG: 9714000 0.520644 -19.078 19.124 -19.078 -14.5839 13.9373 19.124 13.9373 15.6327 GPRESSAVG: 9714000 0.966896 -19.168 18.9245 -18.5436 -14.9636 13.7576 19.4588 13.9266 15.5722 TIMING: 9714000 CPU: 25516.2, 0.00257616/step Wall: 25516.2, 0.00257616/step, 0.204662 hours remaining, 210.296875 MB of memory in use. ENERGY: 9714000 628.1335 1804.8325 1723.0643 104.9745 -212779.6059 18332.2601 0.0000 0.0000 34325.5795 -155860.7615 297.6892 -190186.3410 -155773.2924 298.1583 -105.3437 -72.5642 562685.7398 0.5231 0.5251 PRESSURE: 9715000 -7.57484 8.87944 -56.8418 8.87948 -153.093 23.335 -56.841 23.3342 322.901 GPRESSURE: 9715000 6.13253 33.9603 -57.8649 -5.08391 -86.5279 36.3114 -34.2567 26.7584 337.831 PRESSAVG: 9715000 6.18687 -27.4465 -0.635697 -27.4465 9.57868 11.0538 -0.635713 11.0539 -29.5095 GPRESSAVG: 9715000 6.20385 -27.3225 -0.520429 -27.7313 9.7282 11.1118 -1.28218 11.1694 -29.5396 TIMING: 9715000 CPU: 25518.7, 0.00257995/step Wall: 25518.7, 0.00257995/step, 0.204246 hours remaining, 210.296875 MB of memory in use. ENERGY: 9715000 592.3782 1793.8695 1713.7540 110.0429 -212513.5235 18354.6972 0.0000 0.0000 34218.8088 -155729.9729 296.7633 -189948.7817 -155638.2207 297.8081 54.0776 85.8119 560598.4566 -4.5813 -4.5358 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9715000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9715000 WRITING COORDINATES TO RESTART FILE AT STEP 9715000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9715000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9716000 -6.9878 -66.2966 153.066 -66.2954 42.3515 82.16 153.066 82.159 -48.8412 GPRESSURE: 9716000 71.3167 -62.7471 72.1009 -73.593 36.9089 120.347 208.496 79.4124 -12.1652 PRESSAVG: 9716000 -20.5431 6.4862 -20.8687 6.48617 -6.13224 19.7124 -20.8687 19.7124 16.8633 GPRESSAVG: 9716000 -20.7474 6.51868 -21.5101 6.3666 -5.90179 19.559 -20.6889 19.8783 17.0762 TIMING: 9716000 CPU: 25521.4, 0.00262499/step Wall: 25521.4, 0.00262499/step, 0.207083 hours remaining, 210.296875 MB of memory in use. ENERGY: 9716000 582.8620 1795.1954 1730.8646 102.2359 -212332.3904 18184.3806 0.0000 0.0000 34389.5088 -155547.3432 298.2437 -189936.8519 -155460.4559 298.3154 -4.4925 32.0201 561627.3684 -3.2707 -3.1910 LDB: ============= START OF LOAD BALANCING ============== 25525.3 LDB: ============== END OF LOAD BALANCING =============== 25525.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25525.3 LDB: ============= START OF LOAD BALANCING ============== 25525.6 LDB: Largest compute 5830 load 0.020154 is 16.8% of average load 0.119756 LDB: Average compute 0.001333 is 1.1% of average load 0.119756 LDB: TIME 25525.6 LOAD: AVG 0.119756 MAX 0.163932 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.395 MB LDB: TIME 25525.6 LOAD: AVG 0.119756 MAX 0.163932 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.551 MB LDB: TIME 25525.6 LOAD: AVG 0.119756 MAX 0.163932 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.551 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25525.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25525.6 PRESSURE: 9717000 -106.657 -15.9313 57.2871 -15.9325 -121.18 19.2262 57.2864 19.2265 -102.77 GPRESSURE: 9717000 -87.7804 3.49245 -37.9007 14.6112 -86.5189 -2.40602 27.6744 123.274 -63.1918 PRESSAVG: 9717000 -2.24964 -1.34625 -3.62283 -1.34625 -23.2498 25.9332 -3.62284 25.9332 20.1644 GPRESSAVG: 9717000 -2.17422 -1.83468 -3.31882 -0.831896 -23.5768 26.1578 -3.73112 25.7138 20.2397 TIMING: 9717000 CPU: 25524, 0.00258494/step Wall: 25524, 0.00258494/step, 0.203205 hours remaining, 208.089844 MB of memory in use. ENERGY: 9717000 629.0373 1810.0348 1707.9474 101.2348 -212348.1340 18191.0191 0.0000 0.0000 34485.8601 -155423.0006 299.0793 -189908.8607 -155339.7316 299.0121 -110.2021 -79.1637 561090.7104 -1.7784 -1.8371 PRESSURE: 9718000 -213.716 30.6991 -80.4797 30.6994 -236.844 -95.0711 -80.4792 -95.0689 -204.87 GPRESSURE: 9718000 -172.604 -39.1161 -36.9454 14.3625 -145.084 -89.3139 -122.438 -102.18 -214.545 PRESSAVG: 9718000 -17.8233 -3.29165 -1.5289 -3.29162 -11.5053 -6.53073 -1.5289 -6.53071 23.2845 GPRESSAVG: 9718000 -18.0168 -2.95842 -1.69459 -3.65001 -11.2971 -6.62854 -1.37492 -6.23569 23.2263 TIMING: 9718000 CPU: 25526.5, 0.00257502/step Wall: 25526.5, 0.00257502/step, 0.20171 hours remaining, 208.089844 MB of memory in use. ENERGY: 9718000 597.8842 1823.9778 1702.2998 111.3655 -212136.4399 18027.1689 0.0000 0.0000 34114.7220 -155759.0217 295.8606 -189873.7437 -155669.0401 298.2507 -218.4763 -177.4111 562911.2121 -2.0147 -2.0292 PRESSURE: 9719000 -209.812 -2.61533 109.816 -2.617 12.4615 -48.0477 109.816 -48.0492 -23.7688 GPRESSURE: 9719000 -164.406 61.668 105.175 -35.7915 9.31071 -160.709 114.14 37.5731 35.3186 PRESSAVG: 9719000 -21.9009 9.23838 -8.42447 9.23837 32.8764 0.208561 -8.42444 0.208617 16.0175 GPRESSAVG: 9719000 -21.7766 9.59689 -8.25342 8.97406 32.8748 0.500618 -8.3459 -0.35299 16.1171 TIMING: 9719000 CPU: 25529.1, 0.00257715/step Wall: 25529.1, 0.00257715/step, 0.201161 hours remaining, 208.214844 MB of memory in use. ENERGY: 9719000 614.7069 1774.8316 1736.3006 107.1348 -212598.2593 18230.8956 0.0000 0.0000 34600.7789 -155533.6109 300.0759 -190134.3898 -155443.7493 298.8517 -73.7065 -39.9255 561934.7670 8.9976 9.0718 PRESSURE: 9720000 -29.8315 59.3567 -34.7771 59.3568 -52.9095 -103.766 -34.778 -103.768 18.9668 GPRESSURE: 9720000 23.5278 103.64 -82.6874 76.9519 -52.4996 -48.066 -3.88458 -132.503 55.1198 PRESSAVG: 9720000 -6.35372 10.1714 4.24736 10.1714 -1.38013 -0.446824 4.24736 -0.446833 27.4101 GPRESSAVG: 9720000 -6.50934 9.8218 4.56637 10.3289 -1.38302 -0.567225 4.23786 -0.344844 27.4533 TIMING: 9720000 CPU: 25531.7, 0.00256865/step Wall: 25531.7, 0.00256865/step, 0.199784 hours remaining, 208.214844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9720000 619.0129 1861.3708 1736.8563 98.1732 -212573.5039 18215.1271 0.0000 0.0000 34597.1117 -155445.8519 300.0441 -190042.9636 -155350.2250 299.0445 -21.2581 8.7160 562108.9412 6.5588 6.5203 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9720000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9720000 WRITING COORDINATES TO RESTART FILE AT STEP 9720000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9720000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 25536.2 LDB: ============== END OF LOAD BALANCING =============== 25536.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25536.2 LDB: ============= START OF LOAD BALANCING ============== 25536.5 LDB: Largest compute 5839 load 0.019637 is 16.4% of average load 0.119822 LDB: Average compute 0.001331 is 1.1% of average load 0.119822 LDB: TIME 25536.5 LOAD: AVG 0.119822 MAX 0.162545 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.922 MB LDB: TIME 25536.5 LOAD: AVG 0.119822 MAX 0.162545 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.941 MB LDB: TIME 25536.5 LOAD: AVG 0.119822 MAX 0.162545 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.941 MB LDB: ============== END OF LOAD BALANCING =============== 25536.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25536.5 PRESSURE: 9721000 -129.981 -186.304 -16.7039 -186.304 81.6863 -100.266 -16.7034 -100.266 109.439 GPRESSURE: 9721000 -22.4215 -193.12 45.3968 -268.699 96.4089 -104.542 -74.6846 -96.8895 93.7582 PRESSAVG: 9721000 -12.3717 -27.6216 -7.99122 -27.6216 17.3491 5.81405 -7.9912 5.81405 18.7318 GPRESSAVG: 9721000 -12.2456 -27.0341 -8.23909 -27.6983 17.4764 6.13712 -7.97157 5.9103 18.4409 TIMING: 9721000 CPU: 25534.9, 0.00320757/step Wall: 25534.9, 0.00320757/step, 0.248587 hours remaining, 208.089844 MB of memory in use. ENERGY: 9721000 584.1053 1802.9237 1714.5009 95.1854 -212960.3731 18544.3172 0.0000 0.0000 34543.6871 -155675.6534 299.5808 -190219.3406 -155586.3743 298.3361 20.3815 55.9152 561842.7975 7.9031 7.8906 PRESSURE: 9722000 -156.168 -143.665 13.9182 -143.665 278.368 -68.6038 13.9179 -68.603 -3.99051 GPRESSURE: 9722000 -115.296 -145.662 46.0236 -105.184 307.239 -20.1844 -59.9942 -150.178 31.4929 PRESSAVG: 9722000 -39.2771 5.37787 22.3685 5.37786 0.914311 30.0364 22.3685 30.0364 45.5051 GPRESSAVG: 9722000 -39.2812 5.08273 22.3116 5.62503 0.481688 29.5991 22.2252 30.1104 45.6374 TIMING: 9722000 CPU: 25537.5, 0.00257478/step Wall: 25537.5, 0.00257477/step, 0.19883 hours remaining, 208.292969 MB of memory in use. ENERGY: 9722000 593.0355 1793.2699 1741.8396 91.6671 -212290.8215 18366.9941 0.0000 0.0000 34316.6757 -155387.3397 297.6120 -189704.0154 -155285.8981 298.6299 39.4030 74.4787 562883.8760 2.3808 2.2793 PRESSURE: 9723000 -39.605 -69.9019 131.885 -69.9034 -363.522 135.298 131.883 135.299 -334.814 GPRESSURE: 9723000 52.3059 -136.257 114.937 -35.253 -356.43 0.275887 157.778 264.47 -326.755 PRESSAVG: 9723000 1.85316 12.1435 0.773885 12.1435 -26.7305 11.0948 0.773871 11.0947 39.4147 GPRESSAVG: 9723000 1.67049 12.2382 0.679319 11.8304 -26.5018 11.4132 0.824561 11.192 39.4307 TIMING: 9723000 CPU: 25540, 0.00257149/step Wall: 25540, 0.00257149/step, 0.197862 hours remaining, 208.292969 MB of memory in use. ENERGY: 9723000 637.3721 1776.8663 1739.5565 101.1110 -211870.3113 17889.0353 0.0000 0.0000 34486.5039 -155239.8661 299.0848 -189726.3701 -155141.2644 299.1699 -245.9805 -210.2932 563583.7245 4.8458 4.8665 PRESSURE: 9724000 28.3593 54.0762 -213.483 54.075 138.27 -91.3516 -213.483 -91.3513 -320.639 GPRESSURE: 9724000 18.4929 -39.8884 -207.15 70.0345 183.92 -3.49285 -290.396 -141.288 -255.529 PRESSAVG: 9724000 9.47855 -25.5799 -18.0353 -25.5799 5.1663 -4.92052 -18.0354 -4.92054 -33.7887 GPRESSAVG: 9724000 9.54763 -26.0879 -18.1264 -25.7876 5.14994 -5.25817 -17.9248 -4.89202 -33.7305 TIMING: 9724000 CPU: 25542.6, 0.00258138/step Wall: 25542.6, 0.00258138/step, 0.197906 hours remaining, 208.292969 MB of memory in use. ENERGY: 9724000 639.0135 1808.0339 1736.0019 101.7091 -212736.9581 18484.9189 0.0000 0.0000 34707.1511 -155260.1297 300.9984 -189967.2809 -155160.5780 298.9695 -51.3366 -17.7052 562529.0504 -6.3813 -6.3443 LDB: ============= START OF LOAD BALANCING ============== 25546.5 LDB: ============== END OF LOAD BALANCING =============== 25546.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25546.5 LDB: ============= START OF LOAD BALANCING ============== 25546.8 LDB: Largest compute 5840 load 0.020234 is 16.9% of average load 0.119729 LDB: Average compute 0.001327 is 1.1% of average load 0.119729 LDB: TIME 25546.8 LOAD: AVG 0.119729 MAX 0.16268 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.117 MB LDB: TIME 25546.8 LOAD: AVG 0.119729 MAX 0.16268 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.117 MB LDB: TIME 25546.8 LOAD: AVG 0.119729 MAX 0.16268 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.117 MB LDB: ============== END OF LOAD BALANCING =============== 25546.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25546.8 PRESSURE: 9725000 146.159 -17.7012 -174.819 -17.7018 -74.5945 -148.662 -174.819 -148.662 -42.3704 GPRESSURE: 9725000 150.091 -53.263 -171.714 -1.19107 -14.6362 -160.732 -249.749 -126.021 -3.03297 PRESSAVG: 9725000 27.3067 4.71914 -15.8122 4.71915 -5.54855 7.68659 -15.8122 7.68663 -13.6659 GPRESSAVG: 9725000 27.3092 4.49141 -15.6525 5.14891 -5.66221 7.45955 -15.7875 8.10397 -13.8046 TIMING: 9725000 CPU: 25545.2, 0.00259691/step Wall: 25545.2, 0.00259691/step, 0.198375 hours remaining, 210.667969 MB of memory in use. ENERGY: 9725000 603.5774 1766.7556 1731.0838 97.6875 -212258.3543 18239.0525 0.0000 0.0000 34628.1481 -155192.0494 300.3133 -189820.1975 -155097.6879 299.1864 9.7315 44.1407 561753.1301 2.6974 2.6141 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9725000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9725000 WRITING COORDINATES TO RESTART FILE AT STEP 9725000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9725000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9726000 -223.224 44.0389 -163.804 44.0394 -26.3589 1.90487 -163.805 1.90491 -122.9 GPRESSURE: 9726000 -208.068 19.1848 -130.984 2.05222 59.7283 18.6653 -166.102 48.7586 -128.079 PRESSAVG: 9726000 12.798 22.6873 23.6841 22.6873 -36.2765 -33.6833 23.6841 -33.6833 6.26514 GPRESSAVG: 9726000 12.6384 22.7476 24.0194 22.8911 -36.3922 -33.4789 23.4649 -33.8479 6.27811 TIMING: 9726000 CPU: 25547.9, 0.00266945/step Wall: 25547.9, 0.00266945/step, 0.203175 hours remaining, 210.953125 MB of memory in use. ENERGY: 9726000 592.2031 1820.8975 1695.1853 107.6055 -212218.0859 18190.5757 0.0000 0.0000 34578.0471 -155233.5716 299.8788 -189811.6187 -155133.8220 299.7867 -124.1612 -92.1395 562438.9502 -5.7378 -5.8252 PRESSURE: 9727000 -58.7806 49.0889 137.042 49.0896 14.9762 66.0759 137.042 66.0767 1.23986 GPRESSURE: 9727000 -22.7765 100.729 190.179 25.8227 93.9821 23.1138 77.8516 136.569 -5.78938 PRESSAVG: 9727000 -2.65129 -19.4698 6.09749 -19.4698 -20.2528 6.47648 6.09747 6.47652 18.6642 GPRESSAVG: 9727000 -2.49745 -19.3957 5.4977 -19.4216 -20.3481 6.47385 6.59515 6.59884 18.6012 TIMING: 9727000 CPU: 25550.5, 0.00257589/step Wall: 25550.5, 0.00257589/step, 0.195338 hours remaining, 210.953125 MB of memory in use. ENERGY: 9727000 600.1694 1806.6836 1728.4197 97.8028 -212148.5766 18281.2755 0.0000 0.0000 34384.4564 -155249.7691 298.1998 -189634.2255 -155156.2807 300.3153 -14.1882 21.8054 561837.3992 -1.4133 -1.4148 PRESSURE: 9728000 191.344 106.451 -19.4858 106.453 154.527 -49.442 -19.4849 -49.4431 -85.7049 GPRESSURE: 9728000 157.123 146.704 -140.024 14.7687 149.879 -33.1475 -15.7789 -44.5181 50.8638 PRESSAVG: 9728000 26.1616 4.59704 8.55455 4.59713 -19.7375 -20.8665 8.55452 -20.8665 -18.0021 GPRESSAVG: 9728000 26.0132 4.67841 8.87511 4.25533 -20.1244 -20.967 8.48538 -20.9911 -17.6263 TIMING: 9728000 CPU: 25553, 0.00256756/step Wall: 25553, 0.00256756/step, 0.193994 hours remaining, 210.953125 MB of memory in use. ENERGY: 9728000 590.2027 1768.3999 1734.0040 99.1007 -212331.9052 18317.1112 0.0000 0.0000 34396.5659 -155426.5208 298.3049 -189823.0867 -155333.7136 298.8009 86.7218 119.2888 560918.6247 -3.8593 -3.9125 LDB: ============= START OF LOAD BALANCING ============== 25557 LDB: ============== END OF LOAD BALANCING =============== 25557 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25557 LDB: ============= START OF LOAD BALANCING ============== 25557.2 LDB: Largest compute 5839 load 0.021180 is 17.7% of average load 0.119742 LDB: Average compute 0.001330 is 1.1% of average load 0.119742 LDB: TIME 25557.2 LOAD: AVG 0.119742 MAX 0.162483 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.906 MB LDB: TIME 25557.2 LOAD: AVG 0.119742 MAX 0.162483 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.906 MB LDB: TIME 25557.2 LOAD: AVG 0.119742 MAX 0.162483 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.906 MB LDB: ============== END OF LOAD BALANCING =============== 25557.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25557.2 PRESSURE: 9729000 -87.7796 -4.14304 28.6867 -4.14259 4.91364 -42.0904 28.6861 -42.0917 -143.65 GPRESSURE: 9729000 -34.645 -2.41881 61.7965 -28.3629 53.8685 -19.9549 -15.5966 -6.95999 -150.85 PRESSAVG: 9729000 -31.0332 11.8812 12.2015 11.8812 11.2745 9.44072 12.2015 9.44075 36.0092 GPRESSAVG: 9729000 -30.9913 11.7394 12.0295 12.1716 11.8593 9.73177 12.3483 9.65884 35.5596 TIMING: 9729000 CPU: 25555.6, 0.00259556/step Wall: 25555.6, 0.00259556/step, 0.195388 hours remaining, 207.906250 MB of memory in use. ENERGY: 9729000 619.5581 1784.8489 1716.7210 102.9979 -212876.8082 18355.5747 0.0000 0.0000 34808.8864 -155488.2212 301.8807 -190297.1077 -155392.0985 299.3490 -75.5053 -43.8757 561381.5847 5.4168 5.4759 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9730000 WRITING COORDINATES TO RESTART FILE AT STEP 9730000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9730000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9730000 184.613 107.267 -92.4599 107.266 103.319 -73.2437 -92.4593 -73.2443 -82.2033 GPRESSURE: 9730000 237.183 192.401 -92.9678 19.5585 100.87 -77.1658 -65.3655 -99.1808 -37.3106 PRESSAVG: 9730000 -26.747 -11.1256 -24.953 -11.1256 -8.31943 -4.62685 -24.953 -4.62686 43.1076 GPRESSAVG: 9730000 -26.6946 -11.0618 -24.2392 -11.4702 -8.48076 -4.48426 -24.933 -4.58701 43.296 TIMING: 9730000 CPU: 25558.2, 0.00261158/step Wall: 25558.2, 0.00261158/step, 0.195869 hours remaining, 207.941406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9730000 595.0534 1821.4599 1714.1708 100.6489 -212378.8988 18404.9928 0.0000 0.0000 34310.7985 -155431.7744 297.5610 -189742.5729 -155334.6411 298.8677 68.5764 100.2475 561298.4541 2.6804 2.7069 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9730000 PRESSURE: 9731000 95.7599 107.109 -77.9886 107.109 -258.089 6.57917 -77.9883 6.57842 -20.9727 GPRESSURE: 9731000 129.707 155.631 -37.9063 92.8531 -198.658 -39.7574 -156.196 23.3467 -13.8352 PRESSAVG: 9731000 9.78558 1.20609 0.382516 1.20607 7.51807 13.4063 0.382558 13.4063 -0.545792 GPRESSAVG: 9731000 10.0995 1.13903 -0.0915465 1.44531 7.74164 13.2017 -0.263601 12.8192 -0.998738 TIMING: 9731000 CPU: 25560.8, 0.0025727/step Wall: 25560.8, 0.0025727/step, 0.192238 hours remaining, 207.941406 MB of memory in use. ENERGY: 9731000 624.3670 1821.9407 1725.0240 106.2245 -212157.3110 18150.1364 0.0000 0.0000 34412.0687 -155317.5497 298.4393 -189729.6184 -155219.5414 299.3422 -61.1007 -27.5955 560268.6139 5.5860 5.6141 PRESSURE: 9732000 -133.102 19.6254 -124.909 19.625 -110.015 -25.2765 -124.908 -25.2771 181.333 GPRESSURE: 9732000 -77.0741 55.7122 -103.703 -14.701 -136.322 8.43002 -176.001 -49.1023 237.571 PRESSAVG: 9732000 -16.9612 11.2995 -23.9322 11.2994 40.1005 21.9697 -23.9322 21.9697 -26.392 GPRESSAVG: 9732000 -16.9822 11.3896 -23.9412 11.0537 40.0396 21.9304 -23.1024 21.8919 -26.4013 TIMING: 9732000 CPU: 25563.4, 0.00256782/step Wall: 25563.4, 0.00256782/step, 0.19116 hours remaining, 207.941406 MB of memory in use. ENERGY: 9732000 574.4117 1782.2131 1724.8257 107.0147 -212487.8839 18375.3584 0.0000 0.0000 34538.8197 -155385.2406 299.5386 -189924.0603 -155293.0327 299.3190 -20.5946 8.0583 563306.6236 -1.0843 -1.1146 LDB: ============= START OF LOAD BALANCING ============== 25567.3 LDB: ============== END OF LOAD BALANCING =============== 25567.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25567.3 LDB: ============= START OF LOAD BALANCING ============== 25567.6 LDB: Largest compute 5830 load 0.019782 is 16.5% of average load 0.119765 LDB: Average compute 0.001330 is 1.1% of average load 0.119765 LDB: TIME 25567.6 LOAD: AVG 0.119765 MAX 0.162089 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.379 MB LDB: TIME 25567.6 LOAD: AVG 0.119765 MAX 0.162089 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.398 MB LDB: TIME 25567.6 LOAD: AVG 0.119765 MAX 0.162089 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.398 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25567.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25567.6 PRESSURE: 9733000 -247.051 -11.5263 139.946 -11.5273 -183.256 -106.858 139.946 -106.859 -72.8921 GPRESSURE: 9733000 -193.55 63.5286 83.3004 -109.98 -125.948 -178.882 140.226 -11.0708 -85.3975 PRESSAVG: 9733000 -4.21769 -9.75565 39.4505 -9.75567 -12.4005 -34.0684 39.4505 -34.0684 18.9879 GPRESSAVG: 9733000 -4.32114 -9.82711 39.4281 -9.78791 -12.301 -34.3323 39.1178 -34.0077 18.8623 TIMING: 9733000 CPU: 25566, 0.00258984/step Wall: 25566, 0.00258984/step, 0.19208 hours remaining, 207.335938 MB of memory in use. ENERGY: 9733000 582.5292 1820.2746 1698.0744 101.3252 -212444.8764 18243.2477 0.0000 0.0000 34889.5422 -155109.8831 302.5802 -189999.4253 -155018.8763 299.3342 -167.7330 -134.9651 563638.8677 0.7899 0.7467 PRESSURE: 9734000 5.75131 -58.6289 65.5789 -58.6298 94.7332 -83.7555 65.5792 -83.7532 -91.4259 GPRESSURE: 9734000 65.7139 -102.307 7.56886 -30.9327 100.252 -16.3489 55.8064 -71.9651 -65.6196 PRESSAVG: 9734000 56.5033 -5.74631 5.87784 -5.74631 -10.6929 -28.3042 5.87785 -28.3042 -24.6734 GPRESSAVG: 9734000 56.2084 -5.37266 6.23152 -5.28485 -11.0286 -28.3973 5.36644 -28.0607 -24.4043 TIMING: 9734000 CPU: 25568.5, 0.00258222/step Wall: 25568.5, 0.00258222/step, 0.190798 hours remaining, 207.539062 MB of memory in use. ENERGY: 9734000 601.8792 1762.9170 1719.5451 111.8563 -211936.6547 18025.8192 0.0000 0.0000 34716.3342 -154998.3036 301.0781 -189714.6378 -154901.7683 300.4948 3.0195 33.4486 562237.5463 7.0457 6.9252 PRESSURE: 9735000 -216.072 -151.954 -126.522 -151.953 -66.5475 103.26 -126.521 103.261 -127.003 GPRESSURE: 9735000 -225.764 -151.027 -108.336 -133.209 -21.9195 92.3725 -119.63 175.113 -62.4476 PRESSAVG: 9735000 -31.6335 -6.60239 -9.99897 -6.6024 35.6345 1.1983 -9.99901 1.19827 -8.30869 GPRESSAVG: 9735000 -31.5898 -6.43233 -9.93466 -7.01561 35.4381 1.45817 -9.66709 0.65116 -8.19415 TIMING: 9735000 CPU: 25571.1, 0.00258322/step Wall: 25571.1, 0.00258322/step, 0.190154 hours remaining, 207.539062 MB of memory in use. ENERGY: 9735000 565.4360 1713.8385 1713.7852 91.6818 -211770.9588 17960.1244 0.0000 0.0000 34723.8257 -155002.2672 301.1430 -189726.0929 -154907.2877 299.8501 -136.5408 -103.3769 563024.8522 -1.4359 -1.4486 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9735000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9735000 WRITING COORDINATES TO RESTART FILE AT STEP 9735000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9735000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9736000 -123.348 17.2177 -110.321 17.2177 45.9629 89.7772 -110.322 89.7759 446.893 GPRESSURE: 9736000 -9.93742 -20.4909 -122.245 61.47 80.7663 51.3258 -52.561 91.4383 406.038 PRESSAVG: 9736000 0.902216 -20.1068 14.9987 -20.1067 -5.16694 5.49344 14.9987 5.49348 19.0562 GPRESSAVG: 9736000 0.642285 -20.2259 14.3571 -19.9848 -4.90239 5.84411 15.4601 5.20594 19.0814 TIMING: 9736000 CPU: 25573.7, 0.00258756/step Wall: 25573.7, 0.00258756/step, 0.189755 hours remaining, 207.539062 MB of memory in use. ENERGY: 9736000 589.4151 1742.0376 1732.0105 117.9441 -212567.8862 18603.9898 0.0000 0.0000 34557.4990 -155224.9901 299.7006 -189782.4891 -155134.1923 299.5343 123.1695 158.9555 562302.8485 4.9305 4.9404 LDB: ============= START OF LOAD BALANCING ============== 25577.6 LDB: ============== END OF LOAD BALANCING =============== 25577.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25577.6 LDB: ============= START OF LOAD BALANCING ============== 25577.9 LDB: Largest compute 5839 load 0.018515 is 15.5% of average load 0.119754 LDB: Average compute 0.001329 is 1.1% of average load 0.119754 LDB: TIME 25577.9 LOAD: AVG 0.119754 MAX 0.161773 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.391 MB LDB: TIME 25577.9 LOAD: AVG 0.119754 MAX 0.161773 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.594 MB LDB: TIME 25577.9 LOAD: AVG 0.119754 MAX 0.161773 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.594 MB LDB: ============== END OF LOAD BALANCING =============== 25577.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25577.9 PRESSURE: 9737000 30.6181 -49.8355 54.9726 -49.8361 38.4549 -109.156 54.9726 -109.158 103.141 GPRESSURE: 9737000 85.5426 -51.2453 -17.7334 -42.9824 39.1442 -119.47 94.6289 -48.0562 138.51 PRESSAVG: 9737000 -13.242 -17.4356 -23.4083 -17.4356 2.20354 16.5243 -23.4083 16.5243 13.8592 GPRESSAVG: 9737000 -12.9192 -17.5482 -23.0046 -17.4533 1.78246 16.2711 -23.4259 16.8476 13.7591 TIMING: 9737000 CPU: 25576.3, 0.00258848/step Wall: 25576.3, 0.00258848/step, 0.189103 hours remaining, 208.921875 MB of memory in use. ENERGY: 9737000 587.0365 1762.1898 1747.9106 117.3657 -212120.1627 18296.4869 0.0000 0.0000 34401.6653 -155207.5079 298.3491 -189609.1732 -155114.3258 299.3527 57.4045 87.7323 560035.8539 0.9403 0.8741 PRESSURE: 9738000 -299.362 -153.529 44.6135 -153.529 96.4304 60.0154 44.6139 60.0162 -164.633 GPRESSURE: 9738000 -203.2 -180.423 1.22344 -116.681 131.554 156.175 -12.6066 36.3237 -196.921 PRESSAVG: 9738000 -8.77969 -21.3276 -3.80929 -21.3276 4.19441 21.7597 -3.8093 21.7597 -10.0068 GPRESSAVG: 9738000 -8.78866 -21.6306 -3.66314 -20.9835 4.47624 21.3424 -4.10131 21.5012 -10.3945 TIMING: 9738000 CPU: 25578.9, 0.00257439/step Wall: 25578.9, 0.00257439/step, 0.187358 hours remaining, 209.113281 MB of memory in use. ENERGY: 9738000 598.4681 1798.1703 1709.8221 97.2481 -212157.4049 18128.8290 0.0000 0.0000 34648.7452 -155176.1220 300.4919 -189824.8672 -155075.9864 299.5955 -122.5216 -89.5223 562735.6449 -4.8640 -4.9023 PRESSURE: 9739000 83.4392 112.092 -226.607 112.091 -68.3702 3.78696 -226.608 3.78715 2.3271 GPRESSURE: 9739000 95.0727 171.526 -217.852 87.5858 -18.0532 33.5824 -189.877 1.35755 46.5401 PRESSAVG: 9739000 -3.98803 -33.9034 -9.49268 -33.9034 13.4905 -22.4544 -9.49268 -22.4543 -18.7847 GPRESSAVG: 9739000 -3.98716 -33.6597 -9.27985 -33.9613 13.4067 -21.9965 -9.53347 -22.5543 -18.8447 TIMING: 9739000 CPU: 25581.4, 0.00257249/step Wall: 25581.4, 0.00257249/step, 0.186506 hours remaining, 209.113281 MB of memory in use. ENERGY: 9739000 567.4643 1812.3013 1707.7337 98.7889 -212523.6794 18252.2183 0.0000 0.0000 34608.6668 -155476.5061 300.1443 -190085.1729 -155377.7417 299.1453 5.7987 41.1865 560355.7757 -3.0941 -3.1417 PRESSURE: 9740000 -81.4211 -22.232 -92.7538 -22.2313 82.2336 39.6198 -92.7542 39.6209 -33.702 GPRESSURE: 9740000 -129.27 -32.03 -105.686 -0.358362 155.517 103.236 56.888 -58.4985 39.5537 PRESSAVG: 9740000 9.0616 8.38723 -6.97701 8.38727 -7.10757 1.30188 -6.97706 1.30186 20.8171 GPRESSAVG: 9740000 8.76583 8.15739 -6.97855 8.48188 -6.95587 0.463893 -6.62772 1.40483 20.9953 TIMING: 9740000 CPU: 25584, 0.00257311/step Wall: 25584, 0.00257311/step, 0.185836 hours remaining, 209.128906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9740000 584.6381 1804.9349 1700.1915 104.5110 -212004.9825 17986.6635 0.0000 0.0000 34662.9604 -155161.0830 300.6152 -189824.0435 -155060.0717 299.1577 -10.9632 21.9337 559778.1719 7.5904 7.6018 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9740000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9740000 WRITING COORDINATES TO RESTART FILE AT STEP 9740000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9740000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 25588 LDB: ============== END OF LOAD BALANCING =============== 25588 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25588 LDB: ============= START OF LOAD BALANCING ============== 25588.3 LDB: Largest compute 5839 load 0.021652 is 18.1% of average load 0.119795 LDB: Average compute 0.001330 is 1.1% of average load 0.119795 LDB: TIME 25588.3 LOAD: AVG 0.119795 MAX 0.162529 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.066 MB LDB: TIME 25588.3 LOAD: AVG 0.119795 MAX 0.162529 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.07 MB LDB: TIME 25588.3 LOAD: AVG 0.119795 MAX 0.162529 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.07 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25588.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25588.3 PRESSURE: 9741000 141.251 -1.37461 2.62734 -1.37459 -229.288 -11.1513 2.62741 -11.1504 186.773 GPRESSURE: 9741000 179.193 -38.9623 55.8416 52.0123 -158.255 -82.8495 35.2247 -47.063 185.96 PRESSAVG: 9741000 4.93205 -29.371 1.49006 -29.3711 -29.7747 -21.9204 1.49007 -21.9204 15.6261 GPRESSAVG: 9741000 4.99388 -29.2718 1.91324 -29.1383 -29.8425 -21.183 1.19112 -22.2089 15.8599 TIMING: 9741000 CPU: 25586.7, 0.00265028/step Wall: 25586.7, 0.00265028/step, 0.190673 hours remaining, 207.578125 MB of memory in use. ENERGY: 9741000 608.7932 1813.8969 1718.6055 98.2965 -212491.5470 18455.4252 0.0000 0.0000 34462.5796 -155333.9501 298.8774 -189796.5297 -155237.4336 299.0184 32.9118 68.9659 561988.9088 -3.0722 -2.9962 PRESSURE: 9742000 454.178 110.996 38.1819 110.997 19.2975 -66.8045 38.1824 -66.805 -54.9656 GPRESSURE: 9742000 477.47 158.36 101.618 90.3041 75.8203 -115.332 -68.6711 -51.5367 -39.2942 PRESSAVG: 9742000 14.318 -2.7729 7.80062 -2.77288 -20.6749 16.5669 7.8006 16.5669 11.7716 GPRESSAVG: 9742000 14.3955 -2.84256 7.71699 -2.83115 -20.6403 16.2154 7.72029 16.8604 11.9154 TIMING: 9742000 CPU: 25589.2, 0.00257667/step Wall: 25589.2, 0.00257667/step, 0.184662 hours remaining, 207.781250 MB of memory in use. ENERGY: 9742000 599.9966 1789.8253 1729.0479 101.4063 -212378.8996 18331.3170 0.0000 0.0000 34747.5497 -155079.7567 301.3488 -189827.3064 -154989.8787 299.4200 139.5033 171.3319 562857.4918 1.8049 1.8902 PRESSURE: 9743000 266.913 -29.5379 -85.5022 -29.5379 159.466 110.38 -85.5026 110.379 66.5218 GPRESSURE: 9743000 306.835 24.8549 -8.74637 -72.7248 219.326 107.319 -130.996 52.3629 63.8929 PRESSAVG: 9743000 -19.8872 -15.8886 -34.2478 -15.8886 6.4539 19.0915 -34.2478 19.0915 26.5406 GPRESSAVG: 9743000 -19.7275 -15.9847 -34.9137 -15.8108 6.38333 19.1305 -33.621 19.4309 26.4993 TIMING: 9743000 CPU: 25591.8, 0.00257214/step Wall: 25591.8, 0.00257214/step, 0.183622 hours remaining, 207.781250 MB of memory in use. ENERGY: 9743000 609.7355 1776.6667 1747.4350 120.6044 -212570.3019 18382.3198 0.0000 0.0000 34450.0500 -155483.4905 298.7687 -189933.5406 -155393.3836 299.9116 164.3006 196.6846 559712.0748 4.3691 4.3850 PRESSURE: 9744000 -130.348 -84.927 -57.1936 -84.9268 160.146 -172.63 -57.1941 -172.63 -240.857 GPRESSURE: 9744000 -119.267 -74.0346 -42.2688 -116.621 218.251 -164.672 -2.01774 -100.428 -217.62 PRESSAVG: 9744000 3.24387 -32.7271 32.8894 -32.7271 -8.54943 -5.55843 32.8894 -5.55847 -10.7393 GPRESSAVG: 9744000 3.23758 -32.7205 33.1942 -32.9018 -8.49808 -5.18406 33.0394 -5.80538 -11.0418 TIMING: 9744000 CPU: 25594.4, 0.00257237/step Wall: 25594.4, 0.00257237/step, 0.182924 hours remaining, 207.781250 MB of memory in use. ENERGY: 9744000 594.5272 1778.1892 1711.1556 103.1442 -212259.7504 18297.6022 0.0000 0.0000 34610.1041 -155165.0279 300.1568 -189775.1320 -155070.8817 299.4742 -70.3529 -39.5457 563038.0297 -5.3483 -5.4341 LDB: ============= START OF LOAD BALANCING ============== 25598.3 LDB: ============== END OF LOAD BALANCING =============== 25598.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25598.3 LDB: ============= START OF LOAD BALANCING ============== 25598.6 LDB: Largest compute 5839 load 0.020751 is 17.3% of average load 0.119765 LDB: Average compute 0.001334 is 1.1% of average load 0.119765 LDB: TIME 25598.6 LOAD: AVG 0.119765 MAX 0.163706 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 210.66 MB LDB: TIME 25598.6 LOAD: AVG 0.119765 MAX 0.163706 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.73 MB LDB: TIME 25598.6 LOAD: AVG 0.119765 MAX 0.163706 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.73 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25598.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25598.6 PRESSURE: 9745000 -126.566 -269.6 113.913 -269.6 29.8332 106.907 113.912 106.909 -46.1696 GPRESSURE: 9745000 -126.565 -282.32 124.194 -263.733 96.4314 140.469 192.495 63.4387 -13.2073 PRESSAVG: 9745000 18.2238 -28.2628 12.9337 -28.2629 -23.5619 18.242 12.9337 18.242 15.333 GPRESSAVG: 9745000 18.504 -28.0033 12.8222 -28.0604 -23.6375 17.7806 12.5746 18.4901 15.2605 TIMING: 9745000 CPU: 25597, 0.0025924/step Wall: 25597, 0.0025924/step, 0.183628 hours remaining, 207.542969 MB of memory in use. ENERGY: 9745000 600.5068 1715.6633 1745.8332 107.3437 -211834.7194 18130.6452 0.0000 0.0000 34495.7090 -155039.0180 299.1647 -189534.7271 -154950.6917 299.6643 -47.6340 -14.4469 561968.1746 3.3316 3.3757 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9745000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9745000 WRITING COORDINATES TO RESTART FILE AT STEP 9745000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9745000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9746000 -35.7214 -187.352 6.39368 -187.352 -171.063 29.4454 6.39325 29.4435 162.168 GPRESSURE: 9746000 -29.9025 -183.521 -11.9782 -155.3 -131.053 -57.5279 -8.66758 123.005 221.756 PRESSAVG: 9746000 9.18705 7.80293 -46.4609 7.80292 -12.1765 15.8041 -46.4609 15.8041 9.12843 GPRESSAVG: 9746000 8.99921 7.72566 -46.4288 7.82276 -12.2342 15.7869 -46.5236 15.9245 9.42832 TIMING: 9746000 CPU: 25599.6, 0.00260498/step Wall: 25599.6, 0.00260498/step, 0.183796 hours remaining, 207.949219 MB of memory in use. ENERGY: 9746000 598.3780 1764.3104 1720.1197 99.6112 -212350.7147 18414.2800 0.0000 0.0000 34758.4084 -154995.6070 301.4429 -189754.0154 -154905.6400 300.1311 -14.8720 20.2667 561913.2340 2.0463 2.0644 PRESSURE: 9747000 -262.081 43.5338 45.5982 43.5337 -28.7611 -117.719 45.5973 -117.72 152.661 GPRESSURE: 9747000 -215.946 22.6493 63.581 9.29126 56.7087 -40.7159 77.2353 -195.954 116.131 PRESSAVG: 9747000 5.8695 27.2422 21.2927 27.2422 29.9189 10.8025 21.2927 10.8025 -29.8109 GPRESSAVG: 9747000 5.97202 26.7781 21.3663 27.5382 29.6732 11.0512 21.5554 10.7962 -29.6456 TIMING: 9747000 CPU: 25602.2, 0.00256894/step Wall: 25602.2, 0.00256894/step, 0.18054 hours remaining, 207.949219 MB of memory in use. ENERGY: 9747000 590.6312 1795.3301 1742.8897 101.8277 -212070.9239 18112.3899 0.0000 0.0000 34468.9702 -155258.8851 298.9328 -189727.8554 -155168.2100 300.3800 -46.0606 -14.3686 562743.9219 1.9925 1.9999 PRESSURE: 9748000 -36.988 -11.3903 8.97495 -11.3905 174.378 -187.9 8.97351 -187.901 69.3205 GPRESSURE: 9748000 -41.5814 -3.8652 60.4483 -64.3085 215.04 -282.447 -13.0549 -164.222 140.759 PRESSAVG: 9748000 -15.8298 6.75655 -13.8024 6.75659 37.4229 3.59853 -13.8024 3.59857 -15.6504 GPRESSAVG: 9748000 -15.8 7.21094 -13.2285 6.54389 37.554 3.23751 -14.1923 3.87063 -15.7003 TIMING: 9748000 CPU: 25604.7, 0.00257296/step Wall: 25604.7, 0.00257296/step, 0.180107 hours remaining, 207.949219 MB of memory in use. ENERGY: 9748000 583.9155 1751.8921 1713.9316 104.9744 -212055.4770 18219.2641 0.0000 0.0000 34435.7437 -155245.7557 298.6446 -189681.4995 -155144.7853 298.8745 68.9036 104.7391 562575.0157 1.9809 2.0179 LDB: ============= START OF LOAD BALANCING ============== 25608.7 LDB: ============== END OF LOAD BALANCING =============== 25608.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25608.7 LDB: ============= START OF LOAD BALANCING ============== 25608.9 LDB: Largest compute 5839 load 0.019981 is 16.7% of average load 0.119717 LDB: Average compute 0.001333 is 1.1% of average load 0.119717 LDB: TIME 25608.9 LOAD: AVG 0.119717 MAX 0.16232 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.055 MB LDB: TIME 25608.9 LOAD: AVG 0.119717 MAX 0.16232 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.258 MB LDB: TIME 25608.9 LOAD: AVG 0.119717 MAX 0.16232 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.258 MB LDB: ============== END OF LOAD BALANCING =============== 25608.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25608.9 PRESSURE: 9749000 -59.0433 -67.0775 -71.1084 -67.0764 -218.182 5.5643 -71.1076 5.56595 -104.08 GPRESSURE: 9749000 -32.5103 -63.0281 -5.84643 -73.9751 -181.04 81.1912 -53.7122 -92.2267 -68.2867 PRESSAVG: 9749000 14.1478 -19.5333 -31.8749 -19.5334 44.9633 -29.2788 -31.8749 -29.2787 -35.1746 GPRESSAVG: 9749000 14.0925 -19.7308 -32.4847 -19.6309 45.3263 -28.7857 -31.7122 -29.957 -35.263 TIMING: 9749000 CPU: 25607.3, 0.00258801/step Wall: 25607.3, 0.00258801/step, 0.180442 hours remaining, 209.601562 MB of memory in use. ENERGY: 9749000 589.9891 1753.0475 1755.0840 104.8851 -212093.2271 18176.2716 0.0000 0.0000 34743.5194 -154970.4303 301.3138 -189713.9498 -154879.5739 299.3698 -127.1019 -93.9457 564544.4934 7.9788 8.0519 PRESSURE: 9750000 -87.7699 -59.9855 -84.4663 -59.9844 83.7984 -121.776 -84.4658 -121.777 -51.078 GPRESSURE: 9750000 -53.1997 -74.7208 -82.7919 11.1886 146.067 -122.451 -75.0248 -169.737 -51.1163 PRESSAVG: 9750000 -10.8854 10.1121 -28.1233 10.1121 3.02943 -1.75484 -28.1233 -1.75486 -2.66162 GPRESSAVG: 9750000 -10.6351 10.1803 -28.3952 10.7661 2.72879 -2.15492 -27.7728 -1.39125 -2.69303 TIMING: 9750000 CPU: 25609.9, 0.0025779/step Wall: 25609.9, 0.0025779/step, 0.179021 hours remaining, 209.671875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9750000 597.2638 1808.8282 1728.1579 99.4034 -212011.8986 18108.9037 0.0000 0.0000 34621.7903 -155047.5515 300.2581 -189669.3417 -154955.1296 300.3628 -18.3498 13.9170 560223.9718 -3.5059 -3.5331 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9750000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9750000 WRITING COORDINATES TO RESTART FILE AT STEP 9750000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9750000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9751000 -173.675 94.058 -3.89902 94.0579 -284.269 -155.109 -3.89869 -155.11 -339.895 GPRESSURE: 9751000 -154.151 117.115 -58.5962 74.073 -185.403 -159.328 -0.927175 -243.409 -355.809 PRESSAVG: 9751000 -1.53578 11.2963 -8.01265 11.2963 -23.0327 -16.4075 -8.01264 -16.4075 18.3342 GPRESSAVG: 9751000 -1.71158 11.2859 -8.125 10.3299 -22.6373 -16.2327 -8.25915 -16.7228 18.3478 TIMING: 9751000 CPU: 25612.5, 0.00260125/step Wall: 25612.5, 0.00260125/step, 0.17992 hours remaining, 209.796875 MB of memory in use. ENERGY: 9751000 618.5592 1773.2654 1709.3414 90.6515 -212308.5989 17863.4651 0.0000 0.0000 34636.7060 -155616.6104 300.3875 -190253.3163 -155510.8076 299.2079 -265.9462 -231.7878 561841.1843 -2.0781 -2.0004 PRESSURE: 9752000 -35.0811 -9.7162 46.3535 -9.71577 -42.3548 34.649 46.3527 34.6474 -101.907 GPRESSURE: 9752000 -53.7404 26.3952 15.2453 -8.28775 15.5275 -28.3806 74.0026 -9.711 -49.0314 PRESSAVG: 9752000 1.07341 14.5472 -14.285 14.5472 -19.48 -28.4571 -14.285 -28.4571 7.61052 GPRESSAVG: 9752000 1.20394 14.532 -14.479 14.4884 -19.473 -28.3464 -13.7165 -28.0873 7.77276 TIMING: 9752000 CPU: 25615.1, 0.0025829/step Wall: 25615.1, 0.0025829/step, 0.177933 hours remaining, 209.796875 MB of memory in use. ENERGY: 9752000 603.3168 1774.0420 1731.6197 111.1520 -212657.5727 18380.5746 0.0000 0.0000 34381.4956 -155675.3721 298.1742 -190056.8677 -155581.3985 298.2336 -59.7811 -29.0814 562527.6397 -3.5987 -3.4988 LDB: ============= START OF LOAD BALANCING ============== 25619 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 25619 LDB: =============== DONE WITH MIGRATION ================ 25619 LDB: ============= START OF LOAD BALANCING ============== 25619.3 LDB: Largest compute 5839 load 0.020006 is 16.7% of average load 0.119706 LDB: Average compute 0.001338 is 1.1% of average load 0.119706 LDB: TIME 25619.3 LOAD: AVG 0.119706 MAX 0.161047 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.852 MB LDB: TIME 25619.3 LOAD: AVG 0.119706 MAX 0.161047 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.852 MB LDB: TIME 25619.3 LOAD: AVG 0.119706 MAX 0.161047 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.852 MB LDB: ============== END OF LOAD BALANCING =============== 25619.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25619.3 PRESSURE: 9753000 -12.0168 45.429 -120.009 45.4291 -6.19951 146.114 -120.009 146.116 -384.248 GPRESSURE: 9753000 -15.5291 37.179 -87.531 15.7099 27.9113 189.301 -96.2115 137.798 -317.302 PRESSAVG: 9753000 17.3134 -9.09853 -1.62903 -9.09856 2.97018 1.13342 -1.62904 1.13342 -20.2335 GPRESSAVG: 9753000 17.4143 -9.33141 -1.10946 -8.18181 3.04466 1.27827 -1.82286 1.17877 -20.3533 TIMING: 9753000 CPU: 25617.7, 0.00259391/step Wall: 25617.7, 0.00259391/step, 0.177971 hours remaining, 207.800781 MB of memory in use. ENERGY: 9753000 613.4405 1787.3542 1714.1414 105.5835 -212556.7514 18088.0010 0.0000 0.0000 34537.6547 -155710.5762 299.5285 -190248.2309 -155618.6758 298.3563 -134.1547 -101.6399 560958.8862 0.0167 0.0352 PRESSURE: 9754000 108.129 172.75 -47.0487 172.749 -118.621 78.7383 -47.0484 78.7392 281.463 GPRESSURE: 9754000 168.738 226.767 -31.7589 146.394 -60.1675 -6.43682 -55.8868 134.94 265.961 PRESSAVG: 9754000 4.71405 3.53117 14.8663 3.53113 0.106728 9.52426 14.8663 9.52428 -5.44067 GPRESSAVG: 9754000 4.74177 3.9128 14.5702 3.347 0.280358 9.54308 14.9875 9.11708 -5.67334 TIMING: 9754000 CPU: 25620.3, 0.00258596/step Wall: 25620.3, 0.00258596/step, 0.176707 hours remaining, 207.800781 MB of memory in use. ENERGY: 9754000 623.3105 1807.1414 1738.9352 89.4896 -212641.2442 18533.0594 0.0000 0.0000 34457.3362 -155391.9718 298.8319 -189849.3080 -155294.9265 298.5482 90.3238 124.8439 561645.4342 -0.2066 -0.2171 PRESSURE: 9755000 59.4174 -120.134 27.9182 -120.133 -255.322 -104.579 27.9184 -104.58 -226.254 GPRESSURE: 9755000 58.9429 -166.211 26.8344 -124.528 -192.216 -75.5997 -0.158082 -59.249 -197.536 PRESSAVG: 9755000 32.4914 11.0694 22.7817 11.0694 -15.6525 -6.47905 22.7817 -6.47901 -27.3268 GPRESSAVG: 9755000 32.2986 11.013 22.7282 10.8825 -15.946 -6.61513 22.8541 -6.67438 -27.0695 TIMING: 9755000 CPU: 25622.8, 0.00258322/step Wall: 25622.8, 0.00258322/step, 0.175803 hours remaining, 207.800781 MB of memory in use. ENERGY: 9755000 592.5313 1785.9871 1749.0246 98.6729 -212161.8196 18103.5547 0.0000 0.0000 34119.3284 -155712.7205 295.9005 -189832.0490 -155617.0917 298.8665 -140.7195 -110.2699 562768.5588 -3.4960 -3.5723 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9755000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9755000 WRITING COORDINATES TO RESTART FILE AT STEP 9755000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9755000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9756000 -88.2171 -71.9323 -38.3832 -71.9314 -167.298 -38.0624 -38.3831 -38.0637 6.3684 GPRESSURE: 9756000 -81.5996 -36.9025 -64.9676 -9.09029 -129.467 -80.6252 -109.716 -112.305 67.1224 PRESSAVG: 9756000 8.9114 -6.87515 -18.6003 -6.87514 -23.5942 -18.3501 -18.6004 -18.3501 13.6781 GPRESSAVG: 9756000 8.97432 -6.88909 -18.3951 -6.83311 -23.5643 -18.9352 -18.7924 -17.984 13.6174 TIMING: 9756000 CPU: 25625.5, 0.00264408/step Wall: 25625.5, 0.00264408/step, 0.17921 hours remaining, 207.800781 MB of memory in use. ENERGY: 9756000 535.0067 1746.6912 1726.2697 103.4661 -211893.6798 17818.7925 0.0000 0.0000 34471.1940 -155492.2596 298.9521 -189963.4536 -155400.7058 298.5845 -83.0488 -47.9813 561084.3110 -0.3349 -0.3242 LDB: ============= START OF LOAD BALANCING ============== 25629.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 25629.4 LDB: =============== DONE WITH MIGRATION ================ 25629.4 LDB: ============= START OF LOAD BALANCING ============== 25629.7 LDB: Largest compute 5839 load 0.020330 is 17.0% of average load 0.119709 LDB: Average compute 0.001336 is 1.1% of average load 0.119709 LDB: TIME 25629.7 LOAD: AVG 0.119709 MAX 0.161332 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.406 MB LDB: TIME 25629.7 LOAD: AVG 0.119709 MAX 0.161332 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.406 MB LDB: TIME 25629.7 LOAD: AVG 0.119709 MAX 0.161332 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.406 MB LDB: ============== END OF LOAD BALANCING =============== 25629.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25629.7 PRESSURE: 9757000 -49.6032 -20.8439 -96.4741 -20.8417 195.812 -27.971 -96.4744 -27.9713 -26.0323 GPRESSURE: 9757000 42.6017 -57.5151 -85.4385 -19.2635 226.598 -25.2886 -34.9174 -47.7313 -47.49 PRESSAVG: 9757000 -11.649 10.6432 -31.1158 10.6433 3.56655 3.52469 -31.1158 3.52467 0.309174 GPRESSAVG: 9757000 -11.4663 10.3431 -30.9515 11.0091 3.58769 3.93179 -31.0256 3.19624 0.32629 TIMING: 9757000 CPU: 25628.1, 0.00259583/step Wall: 25628.1, 0.00259583/step, 0.175219 hours remaining, 207.750000 MB of memory in use. ENERGY: 9757000 594.2769 1814.5911 1699.3824 98.3744 -212412.0960 18246.0903 0.0000 0.0000 34492.8754 -155466.5054 299.1401 -189959.3809 -155369.8498 298.5888 40.0589 73.9031 562527.2524 -2.5911 -2.5174 PRESSURE: 9758000 10.8024 128.69 -93.5412 128.691 23.6979 -67.7498 -93.5408 -67.751 -197.769 GPRESSURE: 9758000 -9.75009 61.1719 -118.258 122.432 81.0651 5.64595 -37.7047 -79.2817 -146.449 PRESSAVG: 9758000 3.9338 20.2593 -2.72735 20.2593 7.00023 -3.20705 -2.72734 -3.20712 -17.6877 GPRESSAVG: 9758000 3.71229 20.3801 -2.9168 19.8983 7.20215 -3.13087 -2.53679 -3.08494 -17.4814 TIMING: 9758000 CPU: 25630.7, 0.00258158/step Wall: 25630.7, 0.00258158/step, 0.173539 hours remaining, 207.750000 MB of memory in use. ENERGY: 9758000 599.4949 1777.4069 1691.0872 100.2843 -212636.9148 18469.6129 0.0000 0.0000 34413.5916 -155585.4369 298.4525 -189999.0285 -155491.0134 298.5108 -54.4228 -25.0448 562891.7923 -2.2512 -2.1890 PRESSURE: 9759000 247.698 -52.6883 96.4709 -52.6877 55.8948 76.3547 96.4706 76.3548 126.708 GPRESSURE: 9759000 301.796 -70.8984 106.567 -42.622 122.714 180.878 55.1418 76.1134 90.3724 PRESSAVG: 9759000 -15.352 -6.2311 -13.8807 -6.23111 16.4086 22.6575 -13.8806 22.6576 -8.96077 GPRESSAVG: 9759000 -15.0299 -5.92672 -13.9959 -6.57257 16.4092 22.7689 -13.9848 22.751 -9.02861 TIMING: 9759000 CPU: 25633.2, 0.002583/step Wall: 25633.2, 0.002583/step, 0.172917 hours remaining, 207.750000 MB of memory in use. ENERGY: 9759000 600.4506 1812.1545 1721.3493 88.2395 -212580.7004 18422.1413 0.0000 0.0000 34620.2065 -155316.1588 300.2444 -189936.3653 -155215.3825 298.9515 143.4336 171.6275 562144.6976 -2.6347 -2.5498 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9760000 WRITING COORDINATES TO RESTART FILE AT STEP 9760000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9760000 138.758 -11.3253 -99.19 -11.3251 108.902 -48.0624 -99.1909 -48.064 -256.728 GPRESSURE: 9760000 214.219 66.1693 -148.508 -13.8227 122.757 -13.377 -157.546 -108.08 -244.686 PRESSAVG: 9760000 57.2668 24.0169 -16.6937 24.0169 3.89365 -17.4216 -16.6937 -17.4216 -47.486 GPRESSAVG: 9760000 57.0522 23.8457 -16.5961 24.1891 4.16192 -17.3147 -16.764 -17.3345 -47.5364 TIMING: 9760000 CPU: 25636.2, 0.00296533/step Wall: 25636.2, 0.00296533/step, 0.197689 hours remaining, 207.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9760000 593.6410 1748.7136 1713.5094 107.1686 -212438.1489 18307.1011 0.0000 0.0000 34467.9715 -155500.0438 298.9241 -189968.0153 -155403.7531 299.0467 -3.0227 30.7633 562158.7015 4.5581 4.5592 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9760000 WRITING VELOCITIES TO RESTART FILE AT STEP 9760000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 25640.1 LDB: ============== END OF LOAD BALANCING =============== 25640.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25640.1 LDB: ============= START OF LOAD BALANCING ============== 25640.4 LDB: Largest compute 5830 load 0.020450 is 17.1% of average load 0.119705 LDB: Average compute 0.001335 is 1.1% of average load 0.119705 LDB: TIME 25640.4 LOAD: AVG 0.119705 MAX 0.16033 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 210.016 MB LDB: TIME 25640.4 LOAD: AVG 0.119705 MAX 0.16033 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.219 MB LDB: TIME 25640.4 LOAD: AVG 0.119705 MAX 0.16033 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.219 MB LDB: ============== END OF LOAD BALANCING =============== 25640.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25640.4 PRESSURE: 9761000 -134.211 88.8055 160.695 88.8037 -223.737 103.811 160.694 103.813 26.4932 GPRESSURE: 9761000 -99.015 85.8342 154.638 77.3952 -209.94 86.0581 227.155 97.8426 71.6518 PRESSAVG: 9761000 28.1286 -1.868 0.899484 -1.86799 -43.8863 29.7321 0.899545 29.7321 14.8558 GPRESSAVG: 9761000 28.0158 -2.05849 0.824803 -1.84804 -43.958 30.1931 0.822158 29.4971 14.8174 TIMING: 9761000 CPU: 25638.8, 0.00259331/step Wall: 25638.8, 0.00259331/step, 0.172167 hours remaining, 208.859375 MB of memory in use. ENERGY: 9761000 607.6517 1826.4058 1721.8495 111.2631 -212519.7745 18377.0557 0.0000 0.0000 34226.9161 -155648.6326 296.8336 -189875.5487 -155560.7152 298.6380 -110.4851 -79.1010 563245.3874 -0.3006 -0.3749 PRESSURE: 9762000 -197.246 -151.434 -193.245 -151.434 -131.403 -140.185 -193.245 -140.185 -10.0002 GPRESSURE: 9762000 -198.84 -205.909 -99.7556 -146.651 -60.6134 -138.96 -224.883 -113.582 26.6523 PRESSAVG: 9762000 -2.14065 0.21282 -21.984 0.212797 -15.1379 8.49137 -21.9841 8.49139 19.7112 GPRESSAVG: 9762000 -1.96567 0.296363 -22.2302 0.122856 -15.0558 8.21923 -21.9083 8.80544 19.6839 TIMING: 9762000 CPU: 25641.4, 0.00258338/step Wall: 25641.4, 0.00258338/step, 0.17079 hours remaining, 209.062500 MB of memory in use. ENERGY: 9762000 597.5428 1781.0598 1737.5208 108.9083 -212220.6134 18138.2609 0.0000 0.0000 34556.6829 -155300.6378 299.6935 -189857.3207 -155205.4127 299.2701 -112.8830 -77.6005 561862.4949 0.8109 0.8875 PRESSURE: 9763000 -91.7375 -91.6971 -10.4157 -91.6971 111.547 13.9655 -10.4172 13.9663 368.457 GPRESSURE: 9763000 -67.6943 -118.497 9.42109 -59.6455 160.062 95.1253 14.0364 12.9858 400.908 PRESSAVG: 9763000 -1.26206 -28.4361 -4.48884 -28.4361 -11.9643 15.3829 -4.48885 15.3828 19.1882 GPRESSAVG: 9763000 -1.23046 -28.8069 -4.36902 -28.2072 -12.0211 15.5506 -4.42305 14.8184 19.224 TIMING: 9763000 CPU: 25644, 0.00257816/step Wall: 25644, 0.00257816/step, 0.169729 hours remaining, 209.062500 MB of memory in use. ENERGY: 9763000 570.2620 1785.8525 1689.9181 100.9097 -212661.5179 18396.1504 0.0000 0.0000 34436.8666 -155681.5586 298.6544 -190118.4252 -155590.8890 298.9247 129.4220 164.4254 560477.5173 1.9873 1.9908 PRESSURE: 9764000 -200.157 46.543 -137.989 46.5425 -49.9423 111.767 -137.989 111.764 -311.853 GPRESSURE: 9764000 -145.618 41.2634 -90.3795 66.7239 -62.6236 56.6419 -128.56 99.898 -248.542 PRESSAVG: 9764000 -4.41864 -25.4546 5.42478 -25.4547 29.9738 25.4631 5.42477 25.4631 -22.7728 GPRESSAVG: 9764000 -4.73765 -25.0065 5.55647 -25.5337 30.3173 25.3187 5.57739 25.7824 -22.9913 TIMING: 9764000 CPU: 25646.5, 0.0025715/step Wall: 25646.5, 0.0025715/step, 0.168576 hours remaining, 209.062500 MB of memory in use. ENERGY: 9764000 594.9282 1810.4634 1714.9984 100.1635 -212310.3533 18068.3887 0.0000 0.0000 34475.9790 -155545.4322 298.9936 -190021.4112 -155451.0395 298.7763 -187.3175 -152.2613 561456.3150 0.9274 0.8628 LDB: ============= START OF LOAD BALANCING ============== 25650.5 LDB: ============== END OF LOAD BALANCING =============== 25650.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25650.5 LDB: ============= START OF LOAD BALANCING ============== 25650.7 LDB: Largest compute 5839 load 0.021541 is 18.0% of average load 0.119751 LDB: Average compute 0.001335 is 1.1% of average load 0.119751 LDB: TIME 25650.7 LOAD: AVG 0.119751 MAX 0.161129 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.605 MB LDB: TIME 25650.7 LOAD: AVG 0.119751 MAX 0.161129 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.605 MB LDB: TIME 25650.7 LOAD: AVG 0.119751 MAX 0.161129 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.605 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25650.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25650.7 PRESSURE: 9765000 3.04877 39.1431 -27.491 39.1421 -1.75314 -43.198 -27.492 -43.1967 87.6012 GPRESSURE: 9765000 20.9053 46.4149 -72.9679 37.7326 19.392 -154.586 2.73461 17.812 130.894 PRESSAVG: 9765000 18.3946 3.91597 11.7398 3.91597 -10.8952 3.16708 11.7398 3.16712 1.3463 GPRESSAVG: 9765000 18.352 3.58989 11.4472 3.7452 -10.9479 3.0878 11.842 3.2603 1.46945 TIMING: 9765000 CPU: 25649.1, 0.00259237/step Wall: 25649.1, 0.00259237/step, 0.169224 hours remaining, 208.781250 MB of memory in use. ENERGY: 9765000 613.9959 1769.4970 1685.7913 100.2985 -212620.3926 18396.5838 0.0000 0.0000 34317.7868 -155736.4393 297.6216 -190054.2261 -155642.8162 298.1649 29.6323 57.0638 562055.3533 2.9486 2.9578 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9765000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9765000 WRITING COORDINATES TO RESTART FILE AT STEP 9765000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9765000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9766000 22.4647 -0.133547 31.1166 -0.133563 -233.063 -30.658 31.1161 -30.658 -5.67619 GPRESSURE: 9766000 14.6714 -122.947 93.7142 41.7276 -184.32 -37.8035 -60.5499 -44.2945 34.8289 PRESSAVG: 9766000 -48.3134 -6.85074 -14.8104 -6.85075 44.7612 -48.2027 -14.8104 -48.2027 -2.54684 GPRESSAVG: 9766000 -48.2593 -6.66712 -14.4648 -6.40151 44.7357 -48.4465 -14.8882 -48.2513 -2.60378 TIMING: 9766000 CPU: 25651.7, 0.00260619/step Wall: 25651.7, 0.00260619/step, 0.169402 hours remaining, 208.781250 MB of memory in use. ENERGY: 9766000 578.9912 1766.4795 1726.7938 95.9550 -212188.1243 18292.0752 0.0000 0.0000 34393.8489 -155333.9807 298.2813 -189727.8296 -155238.1882 298.9165 -72.0916 -44.9398 562755.8400 -2.0330 -2.0425 PRESSURE: 9767000 61.2768 226.793 -124.77 226.793 11.9112 171.191 -124.77 171.192 36.2087 GPRESSURE: 9767000 45.7086 204.341 -122.297 233.927 60.9711 190.473 -122.75 170.94 92.299 PRESSAVG: 9767000 3.2367 -24.3465 5.2861 -24.3465 20.8767 -5.05768 5.28613 -5.05766 -20.3302 GPRESSAVG: 9767000 3.26302 -24.2292 4.74677 -24.3643 21.029 -5.14665 5.66952 -4.60051 -20.4981 TIMING: 9767000 CPU: 25654.3, 0.00257812/step Wall: 25654.3, 0.00257812/step, 0.166862 hours remaining, 209.003906 MB of memory in use. ENERGY: 9767000 647.9643 1806.2904 1708.2178 114.5595 -212508.8579 18365.2959 0.0000 0.0000 34444.3710 -155422.1590 298.7194 -189866.5300 -155332.7982 298.8600 36.4656 66.3262 561023.4842 1.2611 1.2646 PRESSURE: 9768000 -182.451 158.416 -66.4923 158.416 155.722 130.597 -66.4928 130.597 -203.425 GPRESSURE: 9768000 -173.873 187.381 -167.622 147.741 194.67 154.724 75.7191 137.736 -132.284 PRESSAVG: 9768000 -15.1751 -1.54024 5.07153 -1.54022 3.573 9.15588 5.07158 9.15586 21.4136 GPRESSAVG: 9768000 -14.9636 -1.68648 5.46046 -1.45516 3.34461 9.3481 5.11712 9.1036 21.5571 TIMING: 9768000 CPU: 25656.9, 0.00257492/step Wall: 25656.9, 0.00257492/step, 0.165939 hours remaining, 209.003906 MB of memory in use. ENERGY: 9768000 613.0999 1778.5962 1737.8984 98.9959 -212381.9981 18232.6412 0.0000 0.0000 34612.2479 -155308.5186 300.1754 -189920.7665 -155214.1457 299.0124 -76.7178 -37.1626 562307.1882 3.2705 3.3127 LDB: ============= START OF LOAD BALANCING ============== 25660.8 LDB: ============== END OF LOAD BALANCING =============== 25660.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25660.8 LDB: ============= START OF LOAD BALANCING ============== 25661.1 LDB: Largest compute 5839 load 0.021250 is 17.8% of average load 0.119684 LDB: Average compute 0.001333 is 1.1% of average load 0.119684 LDB: TIME 25661.1 LOAD: AVG 0.119684 MAX 0.161421 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.617 MB LDB: TIME 25661.1 LOAD: AVG 0.119684 MAX 0.161421 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.766 MB LDB: TIME 25661.1 LOAD: AVG 0.119684 MAX 0.161421 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.766 MB LDB: ============== END OF LOAD BALANCING =============== 25661.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25661.1 PRESSURE: 9769000 -165.188 75.4458 -15.489 75.446 8.52111 -55.0868 -15.4884 -55.087 36.3959 GPRESSURE: 9769000 -104.577 92.0896 -13.0587 33.1501 16.5086 58.5023 -17.2048 -115.16 74.1488 PRESSAVG: 9769000 -67.3148 24.2539 -8.88381 24.2539 31.7825 -0.378001 -8.88384 -0.377989 30.7189 GPRESSAVG: 9769000 -67.5887 24.3167 -8.83552 24.1056 32.078 -0.52667 -9.14695 -0.0424194 30.6341 TIMING: 9769000 CPU: 25659.5, 0.00258207/step Wall: 25659.5, 0.00258207/step, 0.165683 hours remaining, 206.906250 MB of memory in use. ENERGY: 9769000 569.5708 1771.4185 1720.1378 95.4696 -212197.2040 18203.3203 0.0000 0.0000 34584.5902 -155252.6967 299.9355 -189837.2869 -155164.2743 299.2826 -40.0903 -4.6398 562290.5107 -1.6045 -1.6255 PRESSURE: 9770000 93.2997 2.36956 -111.118 2.36979 -59.6041 -64.7712 -111.119 -64.7719 30.507 GPRESSURE: 9770000 135.31 -165.777 -85.3791 29.2023 -19.366 -73.4314 -140.651 -18.1714 52.8992 PRESSAVG: 9770000 -25.6391 -15.967 8.32994 -15.967 -21.0597 -10.147 8.32993 -10.147 47.006 GPRESSAVG: 9770000 -25.6919 -16.0703 8.25788 -16.1685 -21.0935 -10.2392 8.934 -10.4428 46.8983 TIMING: 9770000 CPU: 25662.1, 0.00258142/step Wall: 25662.1, 0.00258142/step, 0.164924 hours remaining, 207.109375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9770000 595.5528 1767.7995 1722.9418 97.6250 -212477.2660 18252.6202 0.0000 0.0000 34608.4938 -155432.2329 300.1428 -190040.7267 -155337.1680 299.7561 21.4009 56.2810 560038.0784 0.1024 0.0376 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9770000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9770000 WRITING COORDINATES TO RESTART FILE AT STEP 9770000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9770000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9771000 -77.5486 161.423 37.0383 161.424 -45.4699 69.4484 37.037 69.4489 -152.814 GPRESSURE: 9771000 -80.2791 71.516 26.3838 197.351 -4.06923 50.6644 3.98984 117.056 -112.392 PRESSAVG: 9771000 -7.28555 7.93603 0.0426464 7.93604 -14.4683 24.8948 0.0426556 24.8948 11.6543 GPRESSAVG: 9771000 -7.36962 7.50386 0.285369 8.00428 -14.6547 24.9764 -1.0803 24.7601 12.0383 TIMING: 9771000 CPU: 25664.7, 0.0026288/step Wall: 25664.7, 0.0026288/step, 0.167221 hours remaining, 207.109375 MB of memory in use. ENERGY: 9771000 652.4571 1788.1371 1715.6139 106.2943 -211835.9279 18061.0611 0.0000 0.0000 34328.7734 -155183.5911 297.7169 -189512.3645 -155084.9498 299.5784 -91.9442 -65.5800 562390.1194 -3.3665 -3.3287 PRESSURE: 9772000 15.2346 3.48843 -84.4156 3.48876 -54.1493 139.101 -84.4167 139.102 133.737 GPRESSURE: 9772000 -10.1092 -25.4741 -207.648 -11.6747 -39.4439 83.0941 -15.7721 73.6563 252.395 PRESSAVG: 9772000 -3.98485 3.82223 11.1841 3.82224 -20.9632 23.1122 11.1841 23.1122 12.969 GPRESSAVG: 9772000 -3.86106 4.24466 10.8949 3.8775 -21.0387 23.0019 11.9139 23.4496 12.5899 TIMING: 9772000 CPU: 25667.3, 0.00257139/step Wall: 25667.3, 0.00257139/step, 0.162854 hours remaining, 207.109375 MB of memory in use. ENERGY: 9772000 615.7629 1824.4098 1721.5982 109.6479 -212776.9312 18339.3504 0.0000 0.0000 34594.8528 -155571.3093 300.0245 -190166.1621 -155484.2009 299.4561 31.6076 67.6138 560356.8802 -3.9930 -4.1033 LDB: ============= START OF LOAD BALANCING ============== 25671.2 LDB: ============== END OF LOAD BALANCING =============== 25671.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25671.2 LDB: ============= START OF LOAD BALANCING ============== 25671.4 LDB: Largest compute 5839 load 0.021406 is 17.9% of average load 0.119768 LDB: Average compute 0.001323 is 1.1% of average load 0.119768 LDB: TIME 25671.4 LOAD: AVG 0.119768 MAX 0.162553 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.133 MB LDB: TIME 25671.4 LOAD: AVG 0.119768 MAX 0.162553 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.137 MB LDB: TIME 25671.5 LOAD: AVG 0.119768 MAX 0.162553 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.137 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25671.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25671.5 PRESSURE: 9773000 -74.2588 12.2074 -4.91897 12.2072 138.934 -235.763 -4.91929 -235.765 160.071 GPRESSURE: 9773000 -0.619379 3.49812 49.78 -3.29673 151.952 -225.963 -17.9983 -230.102 166.802 PRESSAVG: 9773000 -49.5675 19.5538 10.5232 19.5538 6.49303 11.3968 10.5232 11.3969 58.5347 GPRESSAVG: 9773000 -49.609 19.3866 10.4664 19.5492 6.43262 11.5445 9.97572 10.9467 58.3233 TIMING: 9773000 CPU: 25669.9, 0.00259754/step Wall: 25669.9, 0.00259754/step, 0.163789 hours remaining, 207.835938 MB of memory in use. ENERGY: 9773000 592.4025 1815.3037 1704.0671 109.8071 -212847.5756 18543.4378 0.0000 0.0000 34642.6585 -155439.8991 300.4391 -190082.5575 -155345.4282 298.6643 74.9156 106.0448 561650.2020 5.1534 5.0490 PRESSURE: 9774000 -199.18 35.6831 -43.9771 35.6822 -320.62 -17.6483 -43.977 -17.6492 -197.887 GPRESSURE: 9774000 -154.023 0.415788 -71.1885 30.681 -334.528 -79.2028 -33.7528 60.7909 -129.05 PRESSAVG: 9774000 -15.0058 -15.1501 -23.1048 -15.1501 -10.3015 14.9432 -23.1048 14.9432 32.2672 GPRESSAVG: 9774000 -15.0065 -15.1984 -22.8999 -15.5581 -10.2015 15.1605 -22.5227 14.8958 32.535 TIMING: 9774000 CPU: 25672.4, 0.00257091/step Wall: 25672.4, 0.00257091/step, 0.161396 hours remaining, 208.109375 MB of memory in use. ENERGY: 9774000 642.6784 1836.7834 1712.2472 106.9347 -212728.6260 18075.0719 0.0000 0.0000 34572.7138 -155782.1965 299.8325 -190354.9104 -155685.9015 298.9318 -239.2293 -205.8671 562356.1591 2.3200 2.4424 PRESSURE: 9775000 -202.785 53.4977 -13.1253 53.4991 -105.934 226.744 -13.1255 226.746 59.1274 GPRESSURE: 9775000 -111.532 -0.147102 20.8166 30.6314 -89.019 226.505 12.8362 198.535 39.9216 PRESSAVG: 9775000 -10.6207 -6.71077 15.8509 -6.71075 27.4588 -28.0269 15.8509 -28.0269 -1.85912 GPRESSAVG: 9775000 -10.539 -6.67115 16.1024 -6.64081 27.3833 -28.2104 15.7095 -28.125 -1.91829 TIMING: 9775000 CPU: 25675, 0.00258212/step Wall: 25675, 0.00258212/step, 0.161383 hours remaining, 208.109375 MB of memory in use. ENERGY: 9775000 585.3118 1826.5316 1724.8154 103.6328 -212706.2202 18220.2572 0.0000 0.0000 34669.9788 -155575.6926 300.6760 -190245.6715 -155476.1128 298.6431 -83.1971 -53.5431 560370.5510 4.9930 4.9753 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9775000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9775000 WRITING COORDINATES TO RESTART FILE AT STEP 9775000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9775000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9776000 174.008 -17.2877 130.908 -17.2878 -250.64 99.497 130.908 99.4976 5.54743 GPRESSURE: 9776000 173.799 -10.4623 121.968 -61.6309 -187.837 103.82 168.26 117.199 40.8577 PRESSAVG: 9776000 32.6306 5.07684 31.8616 5.07683 -25.4368 -11.2014 31.8616 -11.2014 -0.598148 GPRESSAVG: 9776000 32.7475 4.59713 31.8369 5.46778 -25.4685 -11.4421 31.6682 -11.6166 -0.500507 TIMING: 9776000 CPU: 25677.6, 0.00263043/step Wall: 25677.6, 0.00263043/step, 0.163671 hours remaining, 208.234375 MB of memory in use. ENERGY: 9776000 607.2176 1818.2513 1696.1211 100.9448 -212762.1504 18429.8302 0.0000 0.0000 34347.9060 -155761.8796 297.8829 -190109.7855 -155665.2045 299.1464 -23.6949 8.9398 561808.9923 2.1985 2.2595 LDB: ============= START OF LOAD BALANCING ============== 25681.6 LDB: ============== END OF LOAD BALANCING =============== 25681.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25681.6 LDB: ============= START OF LOAD BALANCING ============== 25681.8 LDB: Largest compute 5839 load 0.020770 is 17.3% of average load 0.119718 LDB: Average compute 0.001321 is 1.1% of average load 0.119718 LDB: TIME 25681.8 LOAD: AVG 0.119718 MAX 0.162382 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.34 MB LDB: TIME 25681.8 LOAD: AVG 0.119718 MAX 0.162382 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.359 MB LDB: TIME 25681.8 LOAD: AVG 0.119718 MAX 0.162382 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.359 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25681.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25681.8 PRESSURE: 9777000 -94.7714 -28.8055 -71.7202 -28.8058 42.0354 -86.0348 -71.7198 -86.0343 131.022 GPRESSURE: 9777000 -45.3974 -34.6206 -128.177 -116.904 116.367 -77.3156 -33.8741 -103.036 110.94 PRESSAVG: 9777000 10.4798 2.37054 -15.1341 2.37057 9.55149 -34.6375 -15.1341 -34.6374 -23.3427 GPRESSAVG: 9777000 10.3961 2.83081 -15.365 1.73908 9.77571 -34.3196 -14.8952 -34.551 -23.7687 TIMING: 9777000 CPU: 25680.2, 0.00259505/step Wall: 25680.2, 0.00259504/step, 0.160749 hours remaining, 208.656250 MB of memory in use. ENERGY: 9777000 600.4998 1806.5931 1707.5450 101.9589 -212918.1657 18512.4448 0.0000 0.0000 34475.9276 -155713.1966 298.9931 -190189.1242 -155616.7172 298.1695 26.0954 60.6367 560806.0330 -1.1038 -1.1990 PRESSURE: 9778000 39.5788 -194.031 140.336 -194.031 -190.971 -189.848 140.335 -189.845 27.973 GPRESSURE: 9778000 88.612 -206.985 161.523 -119.886 -141.512 -69.7523 101.46 -201.183 21.6667 PRESSAVG: 9778000 1.71077 13.4435 1.13552 13.4436 -9.0658 2.35656 1.13551 2.35658 23.9123 GPRESSAVG: 9778000 1.85356 13.4131 1.2009 13.5889 -9.39082 2.56541 0.907345 1.97933 24.0498 TIMING: 9778000 CPU: 25682.8, 0.00257373/step Wall: 25682.8, 0.00257373/step, 0.158713 hours remaining, 208.859375 MB of memory in use. ENERGY: 9778000 588.3063 1802.5943 1767.1038 101.1417 -212891.7060 18306.3620 0.0000 0.0000 34346.9677 -155979.2301 297.8747 -190326.1978 -155886.3547 298.1680 -41.1398 -10.4111 560830.3114 5.5191 5.5042 PRESSURE: 9779000 -16.4519 39.7741 166.418 39.7729 44.8076 75.6441 166.42 75.6426 -112.846 GPRESSURE: 9779000 23.6005 -28.5565 154.421 94.4297 105.727 23.5694 190.076 235.203 -106.621 PRESSAVG: 9779000 15.4188 -10.8878 17.1636 -10.8878 3.64419 -11.6501 17.1636 -11.6502 -11.2458 GPRESSAVG: 9779000 15.1659 -10.6266 17.0795 -10.8771 3.64236 -12.0111 16.8841 -10.8171 -11.114 TIMING: 9779000 CPU: 25685.4, 0.00258217/step Wall: 25685.4, 0.00258217/step, 0.158516 hours remaining, 208.859375 MB of memory in use. ENERGY: 9779000 596.0809 1766.4930 1713.6633 94.4215 -212205.1703 18147.4436 0.0000 0.0000 34200.8969 -155686.1711 296.6079 -189887.0680 -155588.3144 297.9002 -28.1635 7.5689 562744.7398 2.6057 2.5648 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9780000 WRITING COORDINATES TO RESTART FILE AT STEP 9780000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9780000 -401.895 108.847 22.2138 108.847 -66.883 4.1505 22.2135 4.15026 -126.374 GPRESSURE: 9780000 -320.308 86.7644 -1.15804 128.865 -45.9152 -12.7601 2.53744 60.1475 -129.712 PRESSAVG: 9780000 -2.98837 18.4036 14.0401 18.4036 21.9741 -4.18357 14.0401 -4.18356 -5.66368 GPRESSAVG: 9780000 -3.25122 17.669 13.8421 18.7897 22.4808 -4.18234 14.0597 -4.36581 -6.01429 TIMING: 9780000 CPU: 25688, 0.00259431/step Wall: 25688, 0.00259431/step, 0.158541 hours remaining, 208.984375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9780000 627.4088 1743.7414 1708.2564 87.1022 -212192.0347 18023.5375 0.0000 0.0000 34220.5930 -155781.3954 296.7787 -190001.9883 -155689.8499 298.4255 -198.3842 -165.3115 562812.0994 4.4407 4.4051 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9780000 WRITING VELOCITIES TO RESTART FILE AT STEP 9780000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 25691.9 LDB: ============== END OF LOAD BALANCING =============== 25691.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25691.9 LDB: ============= START OF LOAD BALANCING ============== 25692.2 LDB: Largest compute 5839 load 0.021571 is 18.0% of average load 0.119723 LDB: Average compute 0.001331 is 1.1% of average load 0.119723 LDB: TIME 25692.2 LOAD: AVG 0.119723 MAX 0.160722 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.887 MB LDB: TIME 25692.2 LOAD: AVG 0.119723 MAX 0.160722 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.09 MB LDB: TIME 25692.2 LOAD: AVG 0.119723 MAX 0.160722 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.09 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25692.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25692.2 PRESSURE: 9781000 -120.627 -71.9971 -112.399 -71.9976 28.9788 -27.6983 -112.398 -27.6991 -298.854 GPRESSURE: 9781000 -109.615 14.3246 -64.7264 -129.952 76.8674 -6.55508 -29.498 -48.9191 -262.417 PRESSAVG: 9781000 14.5883 -6.0412 -4.04207 -6.0412 -3.41936 -1.36213 -4.04207 -1.36216 -15.3928 GPRESSAVG: 9781000 14.5873 -5.36311 -4.18854 -6.35821 -3.853 -1.6841 -4.13659 -1.19177 -15.2571 TIMING: 9781000 CPU: 25690.6, 0.00259383/step Wall: 25690.6, 0.00259383/step, 0.157791 hours remaining, 208.699219 MB of memory in use. ENERGY: 9781000 616.0126 1823.7573 1673.2802 99.5491 -212057.0839 18049.0812 0.0000 0.0000 34089.8910 -155705.5125 295.6452 -189795.4035 -155607.7351 298.0230 -130.1674 -98.3882 561533.1712 -1.4080 -1.5076 PRESSURE: 9782000 -68.646 -109.33 -19.1193 -109.33 7.22936 -58.4887 -19.1198 -58.4885 -13.7306 GPRESSURE: 9782000 -27.6714 -78.5603 35.2592 -122.385 35.6283 -116.208 31.1294 -25.6192 15.1278 PRESSAVG: 9782000 13.2251 -10.5285 -0.842758 -10.5285 -21.585 -11.8487 -0.842789 -11.8487 -4.09239 GPRESSAVG: 9782000 13.6043 -10.3454 -0.520291 -10.4563 -21.9058 -11.8679 -0.913179 -11.6401 -4.17236 TIMING: 9782000 CPU: 25693.2, 0.00257942/step Wall: 25693.2, 0.00257942/step, 0.156198 hours remaining, 209.082031 MB of memory in use. ENERGY: 9782000 595.2277 1813.5483 1708.3940 108.7859 -212143.8213 18207.8208 0.0000 0.0000 34516.0466 -155193.9980 299.3411 -189710.0446 -155103.1732 299.1293 -25.0491 7.6949 560976.3252 -4.1508 -4.1580 PRESSURE: 9783000 -348.468 34.3228 -5.48125 34.3216 -316.697 -60.6369 -5.48125 -60.6373 -106.853 GPRESSURE: 9783000 -324.836 70.0456 -14.1386 -30.4718 -278.358 -74.0346 -46.8243 -56.4517 -71.8202 PRESSAVG: 9783000 -18.7775 -24.0872 3.07026 -24.0872 41.2486 -37.0742 3.07022 -37.0741 -6.81298 GPRESSAVG: 9783000 -18.9846 -24.2058 3.16783 -24.0486 41.5296 -37.054 2.99041 -37.5238 -6.93329 TIMING: 9783000 CPU: 25695.7, 0.00257307/step Wall: 25695.7, 0.00257307/step, 0.155099 hours remaining, 209.082031 MB of memory in use. ENERGY: 9783000 611.2482 1874.2709 1697.5309 100.1392 -212331.2328 18065.3958 0.0000 0.0000 34645.3100 -155337.3377 300.4621 -189982.6477 -155243.1636 299.2945 -257.3394 -225.0047 562341.4107 5.2194 5.2039 PRESSURE: 9784000 346.73 37.5536 -125.257 37.5545 -70.375 -159.723 -125.257 -159.723 117.985 GPRESSURE: 9784000 319.561 -17.2258 -118.806 78.8668 8.71041 -144.498 -142.088 -152.686 158.041 PRESSAVG: 9784000 8.98771 0.849776 2.5203 0.849778 17.4774 -25.7079 2.52031 -25.7079 -14.7849 GPRESSAVG: 9784000 8.89564 0.481175 2.28647 1.12856 17.516 -25.7022 3.00362 -25.8792 -14.9617 TIMING: 9784000 CPU: 25698.3, 0.00257489/step Wall: 25698.3, 0.00257489/step, 0.154493 hours remaining, 209.082031 MB of memory in use. ENERGY: 9784000 613.2085 1751.4869 1708.7324 96.4764 -212377.9144 18434.5973 0.0000 0.0000 34610.4035 -155163.0093 300.1594 -189773.4129 -155070.2505 299.9168 131.4469 162.1042 560662.1540 3.8934 3.8166 LDB: ============= START OF LOAD BALANCING ============== 25702.2 LDB: ============== END OF LOAD BALANCING =============== 25702.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25702.2 LDB: ============= START OF LOAD BALANCING ============== 25702.5 LDB: Largest compute 5839 load 0.022187 is 18.5% of average load 0.119710 LDB: Average compute 0.001333 is 1.1% of average load 0.119710 LDB: TIME 25702.5 LOAD: AVG 0.11971 MAX 0.160959 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.605 MB LDB: TIME 25702.5 LOAD: AVG 0.11971 MAX 0.160959 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.809 MB LDB: TIME 25702.5 LOAD: AVG 0.11971 MAX 0.160959 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.809 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25702.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25702.5 PRESSURE: 9785000 -344.33 89.2642 -71.1 89.2642 -395.259 3.47907 -71.1004 3.47905 -34.1688 GPRESSURE: 9785000 -275.266 174.694 -24.1703 78.7237 -401.119 -23.1435 -67.4496 40.3079 8.7724 PRESSAVG: 9785000 -3.52305 -5.21662 -12.1702 -5.21665 19.358 -18.0395 -12.1702 -18.0394 -6.88791 GPRESSAVG: 9785000 -3.41804 -5.43149 -12.0268 -5.52506 19.051 -18.0291 -12.3467 -17.6755 -6.53748 TIMING: 9785000 CPU: 25700.9, 0.00258799/step Wall: 25700.9, 0.00258799/step, 0.15456 hours remaining, 209.117188 MB of memory in use. ENERGY: 9785000 626.0470 1780.4520 1702.7220 105.5747 -212098.0344 17965.9656 0.0000 0.0000 34545.4211 -155371.8520 299.5958 -189917.2731 -155273.3031 299.5747 -257.9191 -222.5375 561397.7321 2.9824 3.0318 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9785000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9785000 WRITING COORDINATES TO RESTART FILE AT STEP 9785000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9785000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9786000 -20.6755 -46.1643 -39.2008 -46.1635 -36.9688 -12.0818 -39.2012 -12.0816 -258.392 GPRESSURE: 9786000 -2.04483 -132.335 -128.648 -24.0393 69.6574 -52.6192 -3.41525 11.7172 -281.138 PRESSAVG: 9786000 -8.8077 -2.43983 -1.11775 -2.4398 1.08749 0.530683 -1.11775 0.530677 0.572389 GPRESSAVG: 9786000 -9.12667 -2.81804 -1.12318 -2.05014 1.54237 0.516685 -1.01331 0.53544 0.454825 TIMING: 9786000 CPU: 25703.6, 0.00266315/step Wall: 25703.6, 0.00266315/step, 0.158309 hours remaining, 209.523438 MB of memory in use. ENERGY: 9786000 594.4032 1790.9210 1692.2870 93.5963 -212247.6135 18260.1235 0.0000 0.0000 34348.7522 -155467.5303 297.8902 -189816.2825 -155371.9005 299.2018 -105.3454 -71.1753 563095.1817 -2.3826 -2.3765 PRESSURE: 9787000 -124.07 175.1 -169.461 175.101 -46.7126 -36.8382 -169.461 -36.8377 -55.8674 GPRESSURE: 9787000 -64.6801 169.157 -196.483 169.87 2.14583 -137.789 -172.018 -22.3164 -70.0821 PRESSAVG: 9787000 -3.32487 -21.5249 28.2422 -21.525 12.978 33.1732 28.2422 33.1732 -14.9646 GPRESSAVG: 9787000 -3.2333 -21.239 28.0162 -21.4917 12.4491 32.9077 28.496 33.3969 -14.8594 TIMING: 9787000 CPU: 25706.1, 0.00257363/step Wall: 25706.1, 0.00257363/step, 0.152273 hours remaining, 209.523438 MB of memory in use. ENERGY: 9787000 603.9454 1771.9132 1708.9716 103.1829 -211946.8763 18046.7843 0.0000 0.0000 34345.4153 -155366.6637 297.8613 -189712.0790 -155278.2295 299.1720 -75.5498 -44.2055 561704.8103 -1.7705 -1.8812 PRESSURE: 9788000 -27.637 -184.239 -75.9354 -184.239 -124.554 4.37968 -75.9368 4.37964 -47.3512 GPRESSURE: 9788000 21.1094 -230.926 -39.4645 -109.847 -96.5484 -68.7016 -51.2422 54.6194 -37.3643 PRESSAVG: 9788000 -10.209 -3.09876 -22.9658 -3.09877 -17.9059 -20.945 -22.9657 -20.945 23.7396 GPRESSAVG: 9788000 -10.2227 -2.57999 -22.8921 -3.92054 -17.5863 -20.1273 -22.8636 -21.0965 23.5055 TIMING: 9788000 CPU: 25708.7, 0.00257147/step Wall: 25708.7, 0.00257147/step, 0.151431 hours remaining, 209.523438 MB of memory in use. ENERGY: 9788000 565.4157 1824.9400 1719.5716 103.5828 -212440.2107 18242.2321 0.0000 0.0000 34450.0678 -155534.4007 298.7689 -189984.4684 -155442.6446 299.0912 -66.5141 -37.6011 563003.9507 -1.4585 -1.4345 LDB: ============= START OF LOAD BALANCING ============== 25712.6 LDB: ============== END OF LOAD BALANCING =============== 25712.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25712.6 LDB: ============= START OF LOAD BALANCING ============== 25712.9 LDB: Largest compute 5839 load 0.022563 is 18.9% of average load 0.119666 LDB: Average compute 0.001336 is 1.1% of average load 0.119666 LDB: TIME 25712.9 LOAD: AVG 0.119666 MAX 0.162693 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.836 MB LDB: TIME 25712.9 LOAD: AVG 0.119666 MAX 0.162693 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.855 MB LDB: TIME 25712.9 LOAD: AVG 0.119666 MAX 0.162693 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.855 MB LDB: ============== END OF LOAD BALANCING =============== 25712.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25712.9 PRESSURE: 9789000 -195.117 -26.6093 88.3998 -26.6102 -61.5899 -34.4084 88.3991 -34.4083 -132.271 GPRESSURE: 9789000 -199.812 -30.4161 5.77496 -73.0663 -35.8029 -84.6549 112.029 56.7719 -48.7046 PRESSAVG: 9789000 39.289 -1.88978 -4.63007 -1.88979 -20.8913 -2.3 -4.63005 -2.30004 -23.9989 GPRESSAVG: 9789000 38.8805 -2.16167 -4.54519 -1.53249 -20.9879 -2.85429 -4.53964 -2.24416 -23.6361 TIMING: 9789000 CPU: 25711.3, 0.00257222/step Wall: 25711.3, 0.00257222/step, 0.150761 hours remaining, 208.074219 MB of memory in use. ENERGY: 9789000 617.2188 1808.2961 1711.4337 97.1269 -212332.1495 18193.2634 0.0000 0.0000 34270.3763 -155634.4342 297.2105 -189904.8105 -155545.2885 297.9541 -129.6592 -94.7731 561403.4105 -1.8671 -1.9145 PRESSURE: 9790000 67.6417 -102.173 -197.762 -102.172 -2.97399 -48.21 -197.762 -48.2117 -162.712 GPRESSURE: 9790000 103.85 -102.154 -254.9 -128.638 6.44984 1.04769 -162.61 -72.4261 -112.038 PRESSAVG: 9790000 -1.61786 -19.2626 -36.6747 -19.2626 4.58287 6.56918 -36.6747 6.56914 -12.9338 GPRESSAVG: 9790000 -1.17446 -19.0118 -36.7325 -19.1313 4.11953 6.29233 -36.8543 6.72914 -13.1216 TIMING: 9790000 CPU: 25713.8, 0.0025631/step Wall: 25713.8, 0.0025631/step, 0.149514 hours remaining, 208.144531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9790000 608.2983 1811.1938 1706.8311 91.4658 -212375.0662 18327.0054 0.0000 0.0000 34197.0735 -155633.1984 296.5748 -189830.2718 -155539.3173 297.6685 -32.6814 -0.5794 562660.4159 -3.3229 -3.3922 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9790000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9790000 WRITING COORDINATES TO RESTART FILE AT STEP 9790000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9790000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9791000 72.531 -260.597 87.068 -260.597 -150.963 107.73 87.0671 107.732 -59.5959 GPRESSURE: 9791000 115.732 -177.439 -0.261351 -248.546 -119.053 47.275 142.883 173.761 -29.4956 PRESSAVG: 9791000 -32.797 5.13242 -0.684602 5.13243 37.0671 24.3219 -0.684593 24.3219 11.8911 GPRESSAVG: 9791000 -32.8951 4.79158 -0.36147 4.96596 37.2224 24.2324 -0.76714 24.3827 12.0085 TIMING: 9791000 CPU: 25716.5, 0.00261558/step Wall: 25716.5, 0.00261558/step, 0.151849 hours remaining, 208.144531 MB of memory in use. ENERGY: 9791000 619.7698 1715.8030 1745.9395 104.5997 -212444.7611 18284.6951 0.0000 0.0000 34398.3584 -155575.5956 298.3204 -189973.9539 -155481.5952 298.7956 -46.0092 -10.9386 562373.8010 5.3870 5.4453 PRESSURE: 9792000 -9.50702 91.7427 -54.03 91.742 26.8619 29.3411 -54.03 29.3407 -192.572 GPRESSURE: 9792000 45.8723 80.4896 -132.13 104.797 23.3471 39.4856 -74.4221 30.4463 -141.314 PRESSAVG: 9792000 18.5485 -39.9641 -14.0675 -39.9641 -24.5301 34.5978 -14.0675 34.5979 7.92311 GPRESSAVG: 9792000 18.4846 -40.1661 -14.254 -39.5855 -24.4399 35.2882 -14.3001 34.0888 8.12198 TIMING: 9792000 CPU: 25719, 0.002565/step Wall: 25719, 0.002565/step, 0.1482 hours remaining, 208.144531 MB of memory in use. ENERGY: 9792000 600.3602 1780.2823 1712.6391 100.8372 -212344.3094 18088.9330 0.0000 0.0000 34304.9397 -155756.3179 297.5102 -190061.2576 -155664.1290 298.8336 -58.4057 -24.0315 561658.1725 0.6471 0.7222 LDB: ============= START OF LOAD BALANCING ============== 25722.9 LDB: ============== END OF LOAD BALANCING =============== 25722.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25722.9 LDB: ============= START OF LOAD BALANCING ============== 25723.2 LDB: Largest compute 5839 load 0.022124 is 18.5% of average load 0.119713 LDB: Average compute 0.001337 is 1.1% of average load 0.119713 LDB: TIME 25723.2 LOAD: AVG 0.119713 MAX 0.163585 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.637 MB LDB: TIME 25723.2 LOAD: AVG 0.119713 MAX 0.163585 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.844 MB LDB: TIME 25723.2 LOAD: AVG 0.119713 MAX 0.163585 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.844 MB LDB: ============== END OF LOAD BALANCING =============== 25723.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25723.2 PRESSURE: 9793000 -90.3062 -36.8994 20.6903 -36.9011 -36.2815 129.171 20.6911 129.172 -240.935 GPRESSURE: 9793000 -24.9651 -65.9819 -35.0094 -33.9838 -29.0362 240.502 41.3501 78.9033 -215.011 PRESSAVG: 9793000 -9.20237 6.04772 11.8673 6.04776 14.5695 21.4635 11.8673 21.4635 -19.0537 GPRESSAVG: 9793000 -9.14879 6.4929 11.7607 5.61734 14.4994 21.3277 12.1998 22.1191 -19.1453 TIMING: 9793000 CPU: 25721.6, 0.00259114/step Wall: 25721.6, 0.00259114/step, 0.148991 hours remaining, 210.660156 MB of memory in use. ENERGY: 9793000 594.8005 1809.5194 1724.9595 110.8373 -212302.1054 18030.7759 0.0000 0.0000 34600.1345 -155431.0783 300.0703 -190031.2128 -155346.0506 298.9019 -122.5075 -89.6707 560653.2308 -4.5622 -4.5982 PRESSURE: 9794000 163.28 23.2195 -248.721 23.2193 208.247 52.675 -248.721 52.6758 33.0779 GPRESSURE: 9794000 169.008 -38.502 -323.775 -51.559 257.159 14.7486 -228.73 56.832 68.6913 PRESSAVG: 9794000 20.3386 -5.29845 -26.6519 -5.29843 -20.5937 -26.0801 -26.6519 -26.0802 -7.88182 GPRESSAVG: 9794000 20.5837 -5.51157 -26.679 -5.27785 -20.7263 -26.1223 -27.168 -26.0646 -7.85209 TIMING: 9794000 CPU: 25724.2, 0.00257237/step Wall: 25724.2, 0.00257237/step, 0.147197 hours remaining, 210.671875 MB of memory in use. ENERGY: 9794000 553.9687 1825.7507 1695.6315 88.1141 -212954.3469 18640.4865 0.0000 0.0000 34694.1432 -155456.2522 300.8856 -190150.3954 -155355.6376 299.3095 134.8683 164.9527 561801.2850 -2.7123 -2.6649 PRESSURE: 9795000 83.4394 138.758 -56.1982 138.758 86.347 -24.2257 -56.1976 -24.2253 166.589 GPRESSURE: 9795000 129.787 149.466 -80.3249 31.1194 128.082 -33.5208 -9.35682 -17.5374 171.872 PRESSAVG: 9795000 0.7193 -1.76891 -21.3584 -1.76894 -16.4926 -5.756 -21.3584 -5.75597 19.7849 GPRESSAVG: 9795000 0.520072 -1.78439 -21.5037 -1.86969 -16.4648 -5.99987 -21.0719 -6.18497 19.8183 TIMING: 9795000 CPU: 25726.8, 0.00257637/step Wall: 25726.8, 0.00257637/step, 0.14671 hours remaining, 210.949219 MB of memory in use. ENERGY: 9795000 605.6937 1824.4271 1728.2678 113.5978 -212971.8421 18578.7561 0.0000 0.0000 34792.1346 -155328.9650 301.7354 -190121.0997 -155235.4067 299.4125 112.1251 143.2472 561201.8279 1.3372 1.2912 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9795000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9795000 WRITING COORDINATES TO RESTART FILE AT STEP 9795000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9795000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9796000 -219.93 -37.7946 21.6165 -37.7963 -137.844 -170.298 21.616 -170.298 -19.7493 GPRESSURE: 9796000 -168.895 112.871 -32.6561 -115.76 -115.848 -104.37 -45.7855 -166.693 7.46921 PRESSAVG: 9796000 -12.0806 17.15 17.3714 17.1501 17.4092 -24.016 17.3714 -24.016 3.7015 GPRESSAVG: 9796000 -12.0441 17.2695 17.4131 17.3347 17.4672 -23.6942 17.6799 -24.1413 3.81429 TIMING: 9796000 CPU: 25729.3, 0.00259091/step Wall: 25729.3, 0.00259091/step, 0.146818 hours remaining, 211.019531 MB of memory in use. ENERGY: 9796000 606.4893 1813.9279 1700.2590 111.5555 -212131.4554 18052.7660 0.0000 0.0000 34359.4132 -155487.0445 297.9826 -189846.4577 -155400.8225 298.7959 -125.8412 -92.4247 562242.9623 3.0100 3.0791 LDB: ============= START OF LOAD BALANCING ============== 25733.3 LDB: ============== END OF LOAD BALANCING =============== 25733.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25733.3 LDB: ============= START OF LOAD BALANCING ============== 25733.5 LDB: Largest compute 5839 load 0.022199 is 18.6% of average load 0.119666 LDB: Average compute 0.001332 is 1.1% of average load 0.119666 LDB: TIME 25733.5 LOAD: AVG 0.119666 MAX 0.163208 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.598 MB LDB: TIME 25733.5 LOAD: AVG 0.119666 MAX 0.163208 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.676 MB LDB: TIME 25733.5 LOAD: AVG 0.119666 MAX 0.163208 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.676 MB LDB: ============== END OF LOAD BALANCING =============== 25733.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25733.5 PRESSURE: 9797000 -24.294 -16.3711 70.4943 -16.371 57.0614 -81.5682 70.4933 -81.5693 213.539 GPRESSURE: 9797000 11.6643 -44.1941 115.307 15.674 47.2756 -46.2997 43.8701 -21.7423 281.006 PRESSAVG: 9797000 5.7704 26.537 4.87003 26.537 -14.8341 -2.87202 4.87004 -2.87202 20.5425 GPRESSAVG: 9797000 5.81752 26.6227 5.05512 26.7658 -14.664 -3.09956 5.01779 -2.75258 20.4072 TIMING: 9797000 CPU: 25731.9, 0.00258836/step Wall: 25731.9, 0.00258836/step, 0.145954 hours remaining, 207.253906 MB of memory in use. ENERGY: 9797000 616.5795 1803.0760 1713.4368 95.1200 -212997.9607 18575.9577 0.0000 0.0000 34575.7048 -155618.0860 299.8584 -190193.7908 -155522.1988 298.3876 82.1021 113.3153 560530.3767 3.8263 3.8536 PRESSURE: 9798000 -22.1407 -138.392 54.1322 -138.392 127.167 -43.4976 54.1317 -43.4966 67.5936 GPRESSURE: 9798000 64.6855 -145.437 23.1797 -163.671 99.3411 -44.093 80.0265 1.45586 116.655 PRESSAVG: 9798000 6.79509 17.4388 4.36447 17.4388 -14.1415 30.87 4.36447 30.87 18.7527 GPRESSAVG: 9798000 6.83047 17.3891 3.9761 16.9838 -14.3685 30.9742 4.31264 31.2245 18.9026 TIMING: 9798000 CPU: 25734.5, 0.0025707/step Wall: 25734.5, 0.0025707/step, 0.144245 hours remaining, 207.476562 MB of memory in use. ENERGY: 9798000 623.8879 1866.5135 1734.9690 101.9722 -212537.0559 18261.4067 0.0000 0.0000 34225.5315 -155722.7751 296.8216 -189948.3067 -155626.4479 298.7402 57.5400 93.5606 561122.6858 3.8021 3.7882 PRESSURE: 9799000 -85.8806 22.7221 -35.661 22.7203 13.5954 -27.4474 -35.6611 -27.4462 281.456 GPRESSURE: 9799000 -52.0652 51.4258 -120.919 55.1244 71.6566 -30.7107 29.5234 4.75749 281.642 PRESSAVG: 9799000 -2.52274 -25.7986 0.62419 -25.7986 14.3195 16.2318 0.624139 16.2318 3.50455 GPRESSAVG: 9799000 -2.44591 -25.6208 0.558031 -25.6108 14.4439 16.0573 0.869398 16.2689 3.2568 TIMING: 9799000 CPU: 25737.1, 0.00256964/step Wall: 25737.1, 0.00256964/step, 0.143472 hours remaining, 207.476562 MB of memory in use. ENERGY: 9799000 605.7057 1788.7432 1751.8530 104.8899 -212318.1591 18260.9945 0.0000 0.0000 34490.7493 -155315.2235 299.1217 -189805.9728 -155227.7264 298.5131 69.7237 100.4112 561769.4253 5.1004 5.0849 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9800000 WRITING COORDINATES TO RESTART FILE AT STEP 9800000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9800000 109.454 -108.288 41.76 -108.286 30.6766 -165.747 41.7608 -165.746 12.0255 GPRESSURE: 9800000 172.472 -41.3986 30.1487 -73.5476 77.4041 -94.3935 -0.453426 -229.297 -8.05923 PRESSAVG: 9800000 -9.3195 -15.3682 10.6885 -15.3681 -8.08524 -31.9673 10.6885 -31.9673 0.122496 GPRESSAVG: 9800000 -9.5657 -15.6817 11.2045 -15.2925 -8.00008 -31.6519 10.6763 -32.1432 0.216666 TIMING: 9800000 CPU: 25739.7, 0.00261293/step Wall: 25739.7, 0.00261293/step, 0.145163 hours remaining, 207.476562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9800000 644.9647 1729.3830 1699.9008 92.7634 -212452.8022 18376.8952 0.0000 0.0000 34700.0763 -155208.8189 300.9371 -189908.8952 -155119.8236 298.8241 50.7188 80.6056 560027.3847 -5.7607 -5.7830 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9800000 WRITING VELOCITIES TO RESTART FILE AT STEP 9800000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 25743.6 LDB: ============== END OF LOAD BALANCING =============== 25743.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25743.6 LDB: ============= START OF LOAD BALANCING ============== 25743.9 LDB: Largest compute 5839 load 0.021394 is 17.9% of average load 0.119665 LDB: Average compute 0.001337 is 1.1% of average load 0.119665 LDB: TIME 25743.9 LOAD: AVG 0.119665 MAX 0.164115 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 210.266 MB LDB: TIME 25743.9 LOAD: AVG 0.119665 MAX 0.164115 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.27 MB LDB: TIME 25743.9 LOAD: AVG 0.119665 MAX 0.164115 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.27 MB LDB: ============== END OF LOAD BALANCING =============== 25743.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25743.9 PRESSURE: 9801000 71.6357 77.7067 123.675 77.7058 -146.339 44.7827 123.675 44.7827 -0.775135 GPRESSURE: 9801000 156.174 70.7598 48.8832 75.8678 -134.876 38.6646 133.218 38.0401 -8.76724 PRESSAVG: 9801000 10.5368 3.55381 20.7534 3.55383 20.6111 11.4679 20.7534 11.468 -16.9031 GPRESSAVG: 9801000 10.5369 3.38092 20.4318 3.56227 20.5554 11.6756 20.4595 11.8605 -16.9511 TIMING: 9801000 CPU: 25742.3, 0.00259339/step Wall: 25742.3, 0.00259339/step, 0.143357 hours remaining, 208.132812 MB of memory in use. ENERGY: 9801000 590.3249 1790.5721 1733.9787 102.5559 -211959.5889 17958.5424 0.0000 0.0000 34592.9094 -155190.7055 300.0076 -189783.6149 -155097.1910 299.8763 -25.1596 4.1768 562280.6245 4.7483 4.7137 PRESSURE: 9802000 315.52 -58.8034 -27.4273 -58.8028 15.2551 4.8276 -27.4277 4.82734 -219.322 GPRESSURE: 9802000 288.307 -62.3209 -132.919 35.2281 42.1466 26.2663 18.766 29.9342 -118.622 PRESSAVG: 9802000 25.6616 -31.9559 18.454 -31.9559 -5.90845 21.5441 18.454 21.5442 -13.2683 GPRESSAVG: 9802000 25.2274 -31.8846 18.674 -32.1949 -5.80244 21.0318 18.6556 21.3393 -12.9574 TIMING: 9802000 CPU: 25744.9, 0.00257263/step Wall: 25744.9, 0.00257263/step, 0.141495 hours remaining, 208.347656 MB of memory in use. ENERGY: 9802000 573.2138 1788.5330 1730.8961 98.5951 -211995.2009 18396.3490 0.0000 0.0000 34410.1778 -154997.4361 298.4229 -189407.6139 -154906.5463 299.6095 37.1512 70.6103 563359.6739 2.1616 2.1559 PRESSURE: 9803000 -214.596 120.427 -160.785 120.426 168.714 -26.8754 -160.785 -26.8733 142.373 GPRESSURE: 9803000 -147.843 128.518 -203.883 105.753 205.904 40.1994 -143.831 -20.296 132.677 PRESSAVG: 9803000 -16.4297 9.37382 -0.508665 9.37381 14.6106 14.9382 -0.50867 14.9382 11.408 GPRESSAVG: 9803000 -16.3176 9.25719 -0.713393 9.81861 14.4609 15.1619 -0.276696 15.0684 11.2536 TIMING: 9803000 CPU: 25747.4, 0.00257034/step Wall: 25747.4, 0.00257034/step, 0.140655 hours remaining, 208.347656 MB of memory in use. ENERGY: 9803000 577.4073 1830.8629 1705.5371 96.1532 -212352.3544 18240.8143 0.0000 0.0000 34717.2343 -155184.3452 301.0859 -189901.5795 -155093.4373 300.0873 32.1635 63.5795 561753.4489 3.1963 3.1323 PRESSURE: 9804000 -137.997 -7.94088 2.25936 -7.94089 -169.392 -46.7847 2.25884 -46.784 -81.0444 GPRESSURE: 9804000 -179.578 -18.2626 2.85107 -11.6706 -118.74 -139.782 -66.7138 -50.2131 7.24477 PRESSAVG: 9804000 0.66861 -6.57152 -2.96212 -6.57153 42.6388 -18.0528 -2.9621 -18.0528 -26.3137 GPRESSAVG: 9804000 0.641362 -6.62013 -2.75695 -6.70439 42.8541 -17.8456 -2.69069 -18.3366 -26.652 TIMING: 9804000 CPU: 25750, 0.00256595/step Wall: 25750, 0.00256595/step, 0.139702 hours remaining, 208.347656 MB of memory in use. ENERGY: 9804000 584.8336 1881.8591 1737.9155 107.9413 -212212.1204 18062.6631 0.0000 0.0000 34486.9978 -155349.9101 299.0891 -189836.9078 -155261.5474 299.9691 -129.4777 -97.0245 560587.5266 5.6646 5.6145 LDB: ============= START OF LOAD BALANCING ============== 25753.9 LDB: ============== END OF LOAD BALANCING =============== 25753.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25753.9 LDB: ============= START OF LOAD BALANCING ============== 25754.2 LDB: Largest compute 5839 load 0.023891 is 20.0% of average load 0.119698 LDB: Average compute 0.001340 is 1.1% of average load 0.119698 LDB: TIME 25754.2 LOAD: AVG 0.119698 MAX 0.16351 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.551 MB LDB: TIME 25754.2 LOAD: AVG 0.119698 MAX 0.16351 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.555 MB LDB: TIME 25754.2 LOAD: AVG 0.119698 MAX 0.16351 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.555 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25754.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25754.2 PRESSURE: 9805000 -213.116 -53.3076 146.911 -53.3089 108.799 -69.001 146.91 -69.0027 6.49458 GPRESSURE: 9805000 -187.868 -62.975 143.5 21.9126 189.338 -36.0105 166.953 -30.7162 0.464069 PRESSAVG: 9805000 -6.93287 -21.1711 2.36619 -21.1711 -10.3363 -5.6828 2.36622 -5.68281 8.9647 GPRESSAVG: 9805000 -6.86707 -21.2355 2.23045 -20.9292 -10.6132 -5.70868 2.0554 -6.0124 8.89668 TIMING: 9805000 CPU: 25752.6, 0.00258786/step Wall: 25752.6, 0.00258786/step, 0.140176 hours remaining, 209.359375 MB of memory in use. ENERGY: 9805000 581.7379 1787.4261 1744.6994 108.0063 -212117.7647 18040.9373 0.0000 0.0000 34683.3321 -155171.6255 300.7918 -189854.9577 -155071.2229 299.6292 -32.6075 0.6445 560351.0332 -2.7681 -2.8612 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9805000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9805000 WRITING COORDINATES TO RESTART FILE AT STEP 9805000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9805000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9806000 -215.135 -127.597 -151.916 -127.597 164.973 6.05919 -151.915 6.06 -143.483 GPRESSURE: 9806000 -147.714 -214.926 -96.4364 1.2572 114.858 -59.3564 -137.478 -3.87759 -62.0666 PRESSAVG: 9806000 -3.57047 24.9684 -2.02661 24.9684 1.5774 -0.65762 -2.02661 -0.657598 2.68727 GPRESSAVG: 9806000 -3.58574 25.5516 -1.94124 24.7734 1.69808 -0.68088 -2.11354 -0.617907 2.61561 TIMING: 9806000 CPU: 25755.2, 0.00259306/step Wall: 25755.2, 0.00259306/step, 0.139737 hours remaining, 209.562500 MB of memory in use. ENERGY: 9806000 630.7669 1827.4833 1720.8009 118.0127 -212404.1969 18320.7181 0.0000 0.0000 34575.0559 -155211.3593 299.8528 -189786.4151 -155112.5941 299.6172 -64.5483 -31.6406 561803.3950 0.2314 0.2427 PRESSURE: 9807000 -32.2954 40.7171 -60.8536 40.7162 60.3758 117.151 -60.8543 117.151 195.794 GPRESSURE: 9807000 49.1022 -103.387 -42.6832 65.7595 34.0652 131.531 -155.238 132.171 251.148 PRESSAVG: 9807000 33.7542 -8.42408 -28.0862 -8.42409 -2.26293 2.22261 -28.0863 2.22257 -33.4807 GPRESSAVG: 9807000 33.3792 -8.99664 -27.8169 -8.26152 -2.07064 2.01088 -28.097 2.11298 -33.5024 TIMING: 9807000 CPU: 25757.7, 0.00257511/step Wall: 25757.7, 0.00257511/step, 0.138055 hours remaining, 209.562500 MB of memory in use. ENERGY: 9807000 605.1302 1837.6305 1740.2121 89.3620 -212728.0716 18389.7731 0.0000 0.0000 34618.4755 -155447.4882 300.2294 -190065.9637 -155355.4522 299.2744 74.6249 111.4384 559526.3731 -0.6632 -0.7313 PRESSURE: 9808000 -23.8593 -124.074 131.173 -124.075 112.064 -45.219 131.171 -45.2189 40.2366 GPRESSURE: 9808000 -3.62182 -160.989 90.359 -111.1 113.816 33.3447 206.514 -74.9563 104.913 PRESSAVG: 9808000 -23.7155 -26.4447 -44.686 -26.4447 24.4006 -11.0409 -44.6861 -11.0409 -2.1627 GPRESSAVG: 9808000 -23.5546 -26.3238 -44.6184 -26.3076 24.4775 -10.9654 -44.5349 -10.8081 -2.38788 TIMING: 9808000 CPU: 25760.3, 0.0025702/step Wall: 25760.3, 0.0025702/step, 0.137077 hours remaining, 209.562500 MB of memory in use. ENERGY: 9808000 581.6703 1774.8590 1715.0255 110.7534 -212630.4596 18423.6430 0.0000 0.0000 34137.0996 -155887.4089 296.0546 -190024.5085 -155791.7357 298.4034 42.8136 71.7024 560642.4420 -0.4925 -0.4883 LDB: ============= START OF LOAD BALANCING ============== 25764.2 LDB: ============== END OF LOAD BALANCING =============== 25764.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25764.2 LDB: ============= START OF LOAD BALANCING ============== 25764.5 LDB: Largest compute 5839 load 0.022545 is 18.8% of average load 0.119767 LDB: Average compute 0.001339 is 1.1% of average load 0.119767 LDB: TIME 25764.5 LOAD: AVG 0.119767 MAX 0.163112 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.117 MB LDB: TIME 25764.5 LOAD: AVG 0.119767 MAX 0.163112 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.184 MB LDB: TIME 25764.5 LOAD: AVG 0.119767 MAX 0.163112 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.184 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25764.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25764.5 PRESSURE: 9809000 59.757 -11.5457 -23.7194 -11.5456 42.9722 -137.418 -23.7201 -137.417 -70.2135 GPRESSURE: 9809000 57.3052 -42.2324 13.0829 -113.669 84.9389 -168.231 2.22329 -88.5399 -10.7026 PRESSAVG: 9809000 -0.593527 10.6455 6.68572 10.6455 -5.09548 -27.3986 6.68578 -27.3987 20.2894 GPRESSAVG: 9809000 -0.867045 10.628 7.19775 10.1895 -5.1809 -27.5152 6.17612 -27.1201 20.4595 TIMING: 9809000 CPU: 25762.9, 0.00258759/step Wall: 25762.9, 0.00258759/step, 0.137286 hours remaining, 207.496094 MB of memory in use. ENERGY: 9809000 562.6839 1820.5070 1713.0317 105.1505 -212744.4058 18342.9746 0.0000 0.0000 34603.5802 -155596.4779 300.1002 -190200.0581 -155499.4509 298.8315 10.8386 43.8471 559577.7094 4.8668 4.8038 PRESSURE: 9810000 -13.4781 111.795 46.192 111.795 89.9456 -80.8563 46.1916 -80.8549 -38.8969 GPRESSURE: 9810000 13.2944 103.355 56.4175 35.6272 157.353 -148.105 17.2467 -92.0006 -28.1186 PRESSAVG: 9810000 -7.68672 31.4073 -7.57749 31.4073 1.71395 -12.0073 -7.57747 -12.0072 5.40233 GPRESSAVG: 9810000 -7.4021 31.5959 -8.10176 31.1759 1.56908 -11.8967 -7.42748 -12.4804 5.32687 TIMING: 9810000 CPU: 25765.5, 0.00257418/step Wall: 25765.5, 0.00257418/step, 0.13586 hours remaining, 207.496094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9810000 587.2343 1807.9086 1720.9721 94.3217 -212305.7617 18073.8363 0.0000 0.0000 34527.3678 -155494.1208 299.4392 -190021.4887 -155402.0351 299.0897 12.5235 47.5096 560578.1649 -0.1901 -0.1687 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9810000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9810000 WRITING COORDINATES TO RESTART FILE AT STEP 9810000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9810000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9811000 -128.148 -121.734 -4.04788 -121.733 249.37 183.474 -4.04941 183.472 49.5969 GPRESSURE: 9811000 -81.4602 -126.769 25.8038 -142.988 231.13 112.62 -6.26964 164.048 107.701 PRESSAVG: 9811000 8.04341 13.0926 4.78442 13.0926 47.8223 12.4124 4.78441 12.4123 -50.4137 GPRESSAVG: 9811000 7.75306 12.9376 4.84343 13.329 47.641 12.4984 4.88019 12.3527 -50.2441 TIMING: 9811000 CPU: 25768.1, 0.00259125/step Wall: 25768.1, 0.00259125/step, 0.13604 hours remaining, 207.496094 MB of memory in use. ENERGY: 9811000 590.8988 1799.0935 1742.5505 105.7675 -212055.0055 18287.1374 0.0000 0.0000 34177.6718 -155351.8860 296.4065 -189529.5578 -155259.5205 299.2883 56.9396 85.7901 562528.1067 1.8173 1.7167 PRESSURE: 9812000 -50.2096 -103.664 -18.9448 -103.665 107.188 -70.1453 -18.9459 -70.1452 -51.6004 GPRESSURE: 9812000 -2.92058 -187.506 49.0225 -12.8071 137.106 -54.0258 -48.715 -41.4914 -22.7324 PRESSAVG: 9812000 14.9635 -9.98729 8.79364 -9.98725 -14.6336 -10.5457 8.79363 -10.5457 4.34262 GPRESSAVG: 9812000 14.8893 -10.0016 9.0185 -9.58692 -14.5058 -10.3598 8.39821 -10.485 3.99674 TIMING: 9812000 CPU: 25770.6, 0.0025743/step Wall: 25770.6, 0.0025743/step, 0.134436 hours remaining, 207.496094 MB of memory in use. ENERGY: 9812000 579.0579 1765.3823 1724.6966 113.7507 -212224.0545 18221.9583 0.0000 0.0000 34657.1651 -155162.0435 300.5649 -189819.2087 -155065.1341 299.5069 1.7926 37.1511 560176.3784 1.5575 1.4601 LDB: ============= START OF LOAD BALANCING ============== 25774.6 LDB: ============== END OF LOAD BALANCING =============== 25774.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25774.6 LDB: ============= START OF LOAD BALANCING ============== 25774.8 LDB: Largest compute 5839 load 0.022219 is 18.6% of average load 0.119731 LDB: Average compute 0.001341 is 1.1% of average load 0.119731 LDB: TIME 25774.8 LOAD: AVG 0.119731 MAX 0.162464 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.328 MB LDB: TIME 25774.8 LOAD: AVG 0.119731 MAX 0.162464 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.348 MB LDB: TIME 25774.8 LOAD: AVG 0.119731 MAX 0.162464 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.348 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25774.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25774.8 PRESSURE: 9813000 -4.26385 7.3917 -25.2943 7.39203 207.586 128.751 -25.2957 128.751 -135.25 GPRESSURE: 9813000 4.0663 48.4124 81.7198 35.1805 276.972 8.77244 17.7613 192.215 -113.414 PRESSAVG: 9813000 -34.107 -3.40029 -13.7055 -3.40029 23.4332 -16.4472 -13.7055 -16.4472 -9.33702 GPRESSAVG: 9813000 -34.0281 -3.58829 -13.7207 -3.61619 23.1979 -16.2879 -13.2 -16.4024 -9.15112 TIMING: 9813000 CPU: 25773.2, 0.00259001/step Wall: 25773.2, 0.00259001/step, 0.134537 hours remaining, 207.867188 MB of memory in use. ENERGY: 9813000 640.2323 1796.5924 1721.2156 109.2019 -212462.6544 18456.8057 0.0000 0.0000 34496.5302 -155242.0762 299.1718 -189738.6064 -155148.4036 299.4901 22.6908 55.8746 560148.7107 -6.6703 -6.6604 PRESSURE: 9814000 -53.1258 -18.0571 -116.7 -18.0568 -62.3225 -100.697 -116.7 -100.7 82.709 GPRESSURE: 9814000 22.9319 -32.7874 -51.19 -9.37878 -75.9585 -157.247 -94.1276 -141.162 127.216 PRESSAVG: 9814000 -1.85869 16.9621 16.865 16.9621 17.0029 22.4636 16.865 22.4636 -3.69625 GPRESSAVG: 9814000 -1.78395 17.1622 16.6264 16.8719 17.1086 22.3661 16.8984 22.4161 -3.86327 TIMING: 9814000 CPU: 25775.8, 0.00258166/step Wall: 25775.8, 0.00258166/step, 0.133386 hours remaining, 207.867188 MB of memory in use. ENERGY: 9814000 610.9748 1776.5735 1737.8482 107.0538 -212162.6517 18141.6165 0.0000 0.0000 34376.6748 -155411.9103 298.1324 -189788.5851 -155322.8756 299.3302 -10.9131 24.7298 561064.0537 3.8160 3.8205 PRESSURE: 9815000 390.574 -127.483 -30.6082 -127.484 -210.134 -32.5955 -30.608 -32.5949 -44.1337 GPRESSURE: 9815000 328.916 -183.745 -91.6137 -71.8837 -123.749 -24.9816 1.5787 -110.883 24.6787 PRESSAVG: 9815000 2.91772 -4.96678 1.02018 -4.9668 -17.693 -30.5269 1.02019 -30.527 -5.14365 GPRESSAVG: 9815000 2.97037 -5.15601 0.932368 -4.75311 -17.8366 -30.5388 0.782483 -30.2678 -5.32597 TIMING: 9815000 CPU: 25778.4, 0.00257813/step Wall: 25778.4, 0.00257813/step, 0.132487 hours remaining, 207.867188 MB of memory in use. ENERGY: 9815000 584.7875 1751.7205 1715.6101 101.3809 -212797.8127 18510.0605 0.0000 0.0000 34446.7139 -155687.5394 298.7398 -190134.2533 -155598.0535 299.0087 45.4354 76.6154 561756.9817 -6.6397 -6.7307 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9815000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9815000 WRITING COORDINATES TO RESTART FILE AT STEP 9815000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9815000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9816000 -149.491 -188.001 37.2593 -188.001 -112.877 -10.5867 37.2581 -10.5869 -57.4185 GPRESSURE: 9816000 -93.8452 -234.028 69.981 -124.931 -73.6061 -7.32807 66.0362 -53.3883 -55.4158 PRESSAVG: 9816000 17.155 -8.325 -21.7363 -8.32501 -16.1166 15.6888 -21.7363 15.6887 -5.04785 GPRESSAVG: 9816000 16.8886 -8.11987 -21.571 -8.55526 -15.9686 15.551 -21.4569 15.3438 -4.86623 TIMING: 9816000 CPU: 25781, 0.00264214/step Wall: 25781, 0.00264214/step, 0.135043 hours remaining, 207.867188 MB of memory in use. ENERGY: 9816000 601.9074 1796.4734 1728.5073 92.6966 -212682.0543 18303.9284 0.0000 0.0000 34633.6381 -155524.9031 300.3609 -190158.5412 -155432.2772 299.1484 -106.5955 -74.2890 562028.6732 -1.3365 -1.3154 LDB: ============= START OF LOAD BALANCING ============== 25785 LDB: ============== END OF LOAD BALANCING =============== 25785 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25785 LDB: ============= START OF LOAD BALANCING ============== 25785.2 LDB: Largest compute 5839 load 0.021992 is 18.4% of average load 0.119734 LDB: Average compute 0.001334 is 1.1% of average load 0.119734 LDB: TIME 25785.2 LOAD: AVG 0.119734 MAX 0.162227 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.852 MB LDB: TIME 25785.2 LOAD: AVG 0.119734 MAX 0.162227 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.055 MB LDB: TIME 25785.2 LOAD: AVG 0.119734 MAX 0.162227 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.055 MB LDB: ============== END OF LOAD BALANCING =============== 25785.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25785.2 PRESSURE: 9817000 -2.91717 8.49953 -38.1624 8.49784 35.5966 -50.8106 -38.1618 -50.8107 2.91243 GPRESSURE: 9817000 36.1072 43.0994 19.5618 -48.2028 69.1684 -33.9558 -138.791 -85.5542 37.4591 PRESSAVG: 9817000 35.1615 -4.25886 -0.283084 -4.25883 -36.0385 -1.76177 -0.283053 -1.7618 18.2349 GPRESSAVG: 9817000 35.1041 -4.22716 -0.348107 -4.13444 -35.8037 -1.95879 -0.812392 -1.12773 18.0928 TIMING: 9817000 CPU: 25783.6, 0.00259549/step Wall: 25783.6, 0.00259549/step, 0.131937 hours remaining, 208.144531 MB of memory in use. ENERGY: 9817000 575.8420 1826.8356 1709.1306 101.3726 -212162.8937 18290.5920 0.0000 0.0000 34393.8600 -155265.2610 298.2814 -189659.1210 -155178.6032 299.2597 11.8640 47.5782 562398.3999 5.7860 5.7977 PRESSURE: 9818000 303.533 -40.4739 -26.6684 -40.4732 23.5837 -64.0183 -26.6681 -64.0178 218.867 GPRESSURE: 9818000 378.691 -92.6302 34.044 -10.6963 64.8053 -83.3148 12.67 -38.5747 212.155 PRESSAVG: 9818000 12.9797 -3.54102 -15.5222 -3.54105 19.0309 2.50234 -15.5222 2.50235 -11.5938 GPRESSAVG: 9818000 13.1136 -3.4728 -15.4185 -3.59434 18.8164 2.44956 -15.2635 2.36714 -11.5531 TIMING: 9818000 CPU: 25786.2, 0.00257774/step Wall: 25786.2, 0.00257774/step, 0.130319 hours remaining, 208.144531 MB of memory in use. ENERGY: 9818000 614.3929 1775.5190 1704.8988 101.9383 -212418.2552 18400.6440 0.0000 0.0000 34529.2385 -155291.6238 299.4555 -189820.8623 -155204.9240 299.6255 181.9946 218.5504 561657.2128 6.8056 6.7923 PRESSURE: 9819000 -169.758 -36.5261 -37.7354 -36.5255 -191.748 -60.4119 -37.7346 -60.4121 -283.36 GPRESSURE: 9819000 -111.031 -126.478 -137.757 -26.735 -168.493 -131.599 -41.5511 1.53808 -271.509 PRESSAVG: 9819000 10.9303 8.46555 -12.0643 8.46554 -15.3868 -3.74548 -12.0643 -3.74549 -6.7654 GPRESSAVG: 9819000 10.8531 8.18127 -12.658 8.47509 -15.3023 -3.88113 -12.0935 -3.71015 -6.72825 TIMING: 9819000 CPU: 25788.8, 0.00257815/step Wall: 25788.8, 0.00257815/step, 0.129623 hours remaining, 208.347656 MB of memory in use. ENERGY: 9819000 645.5108 1739.1256 1744.7390 101.6434 -211778.5817 17913.6335 0.0000 0.0000 34217.8655 -155416.0640 296.7551 -189633.9295 -155313.7355 299.4816 -214.9553 -183.6777 562386.3273 -3.7406 -3.7258 PRESSURE: 9820000 119.024 210.241 -1.7975 210.241 301.863 -76.1349 -1.79748 -76.1344 -1.93198 GPRESSURE: 9820000 187.57 147.195 10.2823 168.741 370.913 -67.5883 -22.4003 -119.172 -26.7259 PRESSAVG: 9820000 -4.60888 -47.7737 -16.7581 -47.7737 -5.41713 14.7296 -16.7581 14.7297 -2.75802 GPRESSAVG: 9820000 -4.41589 -48.2287 -16.8862 -47.9168 -5.38838 14.8321 -16.5406 14.5059 -2.71926 TIMING: 9820000 CPU: 25791.4, 0.00257354/step Wall: 25791.4, 0.00257354/step, 0.128677 hours remaining, 208.347656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9820000 610.4419 1752.3579 1723.0427 101.2947 -212627.9379 18520.3656 0.0000 0.0000 34835.3686 -155085.0666 302.1104 -189920.4352 -154996.6306 299.5551 139.6519 177.2522 561537.1586 -4.2613 -4.1745 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9820000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9820000 WRITING COORDINATES TO RESTART FILE AT STEP 9820000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9820000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 25795.3 LDB: ============== END OF LOAD BALANCING =============== 25795.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25795.3 LDB: ============= START OF LOAD BALANCING ============== 25795.6 LDB: Largest compute 5839 load 0.023493 is 19.6% of average load 0.119705 LDB: Average compute 0.001337 is 1.1% of average load 0.119705 LDB: TIME 25795.6 LOAD: AVG 0.119705 MAX 0.162779 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.461 MB LDB: TIME 25795.6 LOAD: AVG 0.119705 MAX 0.162779 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.48 MB LDB: TIME 25795.6 LOAD: AVG 0.119705 MAX 0.162779 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.48 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25795.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25795.6 PRESSURE: 9821000 -105.529 -77.2328 54.7187 -77.2333 20.824 -120.538 54.718 -120.537 -87.6491 GPRESSURE: 9821000 -55.7017 -58.7352 102.969 -120.653 2.77199 -43.999 95.903 -129.75 -24.2076 PRESSAVG: 9821000 -31.0566 -6.74371 19.6344 -6.74374 9.68128 -7.02097 19.6344 -7.02096 18.0042 GPRESSAVG: 9821000 -31.0757 -6.28383 19.7244 -6.69072 9.59003 -7.00101 19.7584 -6.75719 18.0798 TIMING: 9821000 CPU: 25794, 0.00261427/step Wall: 25794, 0.00261427/step, 0.129987 hours remaining, 208.402344 MB of memory in use. ENERGY: 9821000 609.7090 1831.1827 1712.9247 111.8732 -212137.8620 18082.3520 0.0000 0.0000 34696.0505 -155093.7700 300.9021 -189789.8205 -155002.2909 300.2157 -57.4515 -25.7124 562811.7558 -1.1237 -1.1353 PRESSURE: 9822000 4.67362 173.272 -343.851 173.271 -90.7332 79.2205 -343.85 79.2198 156.175 GPRESSURE: 9822000 72.5341 166.611 -246.57 68.1164 -78.2174 38.2985 -385.582 98.5478 166.695 PRESSAVG: 9822000 4.05653 -18.8528 0.59252 -18.8528 0.322754 7.40459 0.592527 7.40461 -14.1365 GPRESSAVG: 9822000 4.14248 -18.659 1.23384 -18.8797 0.370163 7.43698 0.147732 7.49649 -14.3808 TIMING: 9822000 CPU: 25796.5, 0.00257444/step Wall: 25796.5, 0.00257444/step, 0.127292 hours remaining, 208.726562 MB of memory in use. ENERGY: 9822000 614.3374 1836.8242 1730.0449 104.0728 -212557.4567 18538.2610 0.0000 0.0000 34411.0528 -155322.8634 298.4305 -189733.9162 -155225.8266 299.6776 23.3717 53.6707 563577.8243 -3.2524 -3.2894 PRESSURE: 9823000 57.7256 -111.988 -13.1176 -111.988 -142.209 -143.528 -13.1186 -143.529 -13.6647 GPRESSURE: 9823000 59.4255 -116.049 -2.53781 -149.894 -138.002 -88.8158 -81.29 -190.336 97.1224 PRESSAVG: 9823000 22.415 6.90027 -4.70454 6.90026 -22.8297 0.809318 -4.70455 0.809351 -0.188177 GPRESSAVG: 9823000 22.2636 6.60829 -4.8372 7.15126 -22.7772 0.762967 -4.68507 0.507593 -0.05702 TIMING: 9823000 CPU: 25799.1, 0.0025702/step Wall: 25799.1, 0.0025702/step, 0.126368 hours remaining, 208.726562 MB of memory in use. ENERGY: 9823000 625.6579 1813.8145 1721.3402 90.4431 -212285.7142 18314.8518 0.0000 0.0000 34603.2725 -155116.3342 300.0975 -189719.6068 -155016.3354 299.5220 -32.7159 6.1820 562250.8655 -0.2010 -0.1902 PRESSURE: 9824000 241.124 -33.6712 -0.751085 -33.6701 166.394 134.119 -0.751185 134.119 59.5365 GPRESSURE: 9824000 240.842 15.8752 -82.5425 -19.0882 194.085 258.367 -20.8197 161.948 146.378 PRESSAVG: 9824000 -31.5034 -11.3366 -9.87557 -11.3366 5.81219 -2.38294 -9.87554 -2.38298 11.1785 GPRESSAVG: 9824000 -31.6676 -11.456 -10.4201 -11.5879 5.88781 -2.27601 -9.61367 -1.94356 11.3923 TIMING: 9824000 CPU: 25801.7, 0.002574/step Wall: 25801.7, 0.002574/step, 0.12584 hours remaining, 208.726562 MB of memory in use. ENERGY: 9824000 609.5340 1811.7450 1706.1113 96.0800 -212744.2957 18577.1925 0.0000 0.0000 34415.2817 -155528.3512 298.4672 -189943.6329 -155435.2452 298.8679 155.6850 193.7684 559780.4689 -4.8376 -4.7958 LDB: ============= START OF LOAD BALANCING ============== 25805.6 LDB: ============== END OF LOAD BALANCING =============== 25805.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25805.6 LDB: ============= START OF LOAD BALANCING ============== 25805.9 LDB: Largest compute 5839 load 0.022606 is 18.9% of average load 0.119678 LDB: Average compute 0.001339 is 1.1% of average load 0.119678 LDB: TIME 25805.9 LOAD: AVG 0.119678 MAX 0.164999 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.266 MB LDB: TIME 25805.9 LOAD: AVG 0.119678 MAX 0.164999 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.27 MB LDB: TIME 25805.9 LOAD: AVG 0.119678 MAX 0.164999 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.27 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25805.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25805.9 PRESSURE: 9825000 -302.299 46.9192 -65.3962 46.9202 2.8009 -100.339 -65.3959 -100.34 35.2663 GPRESSURE: 9825000 -248.979 28.0716 -2.632 -4.72092 13.3714 -19.8996 -118.688 -93.8173 61.9269 PRESSAVG: 9825000 18.1182 33.6265 43.6639 33.6265 -11.8996 1.36213 43.6639 1.36211 8.28524 GPRESSAVG: 9825000 18.4972 33.7609 44.3216 33.4542 -12.2791 1.48557 43.4565 1.62471 8.24517 TIMING: 9825000 CPU: 25804.3, 0.00259251/step Wall: 25804.3, 0.00259251/step, 0.126025 hours remaining, 209.941406 MB of memory in use. ENERGY: 9825000 571.8253 1799.0719 1734.8485 103.7375 -212716.7202 18284.7540 0.0000 0.0000 34288.5275 -155933.9555 297.3679 -190222.4830 -155840.6029 298.0135 -88.0773 -57.8937 561965.5160 4.8346 4.8211 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9825000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9825000 WRITING COORDINATES TO RESTART FILE AT STEP 9825000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9825000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9826000 20.1166 -170.456 -87.3451 -170.455 -52.9322 -244.356 -87.345 -244.355 3.47567 GPRESSURE: 9826000 73.2616 -189.82 -20.0934 -122.385 -39.5606 -245.936 -119.111 -190.65 33.6971 PRESSAVG: 9826000 12.7383 6.19205 -2.76009 6.19208 1.14562 -4.01831 -2.76009 -4.01837 -1.85982 GPRESSAVG: 9826000 12.6451 6.10408 -3.14533 6.2435 1.34826 -3.87009 -2.85575 -3.93208 -1.92371 TIMING: 9826000 CPU: 25806.9, 0.00259884/step Wall: 25806.9, 0.00259884/step, 0.12561 hours remaining, 210.265625 MB of memory in use. ENERGY: 9826000 579.4463 1858.4275 1727.2514 103.4146 -212510.8740 18057.6481 0.0000 0.0000 34324.1367 -155860.5494 297.6767 -190184.6861 -155765.6694 297.1723 -9.7800 22.4660 560514.9320 4.0080 4.0232 PRESSURE: 9827000 -292.471 -113.616 79.6255 -113.617 -185.012 -81.9705 79.6239 -81.9697 -82.4737 GPRESSURE: 9827000 -251.626 -127.823 91.1017 -17.9738 -185.922 -40.5685 109.057 -125.433 -29.9794 PRESSAVG: 9827000 -3.42734 -27.7758 -9.03455 -27.7758 -10.7621 -18.4328 -9.03455 -18.4329 19.91 GPRESSAVG: 9827000 -3.77261 -28.0964 -9.13739 -27.8243 -10.7581 -17.9207 -8.92398 -18.4031 20.2658 TIMING: 9827000 CPU: 25809.5, 0.00257623/step Wall: 25809.5, 0.00257623/step, 0.123802 hours remaining, 210.265625 MB of memory in use. ENERGY: 9827000 647.6839 1804.5336 1720.4061 108.7509 -212400.8550 18199.2117 0.0000 0.0000 34255.2884 -155664.9803 297.0796 -189920.2687 -155572.1881 297.9090 -186.6524 -155.8424 563851.2558 1.9068 1.9117 PRESSURE: 9828000 -138.167 36.7984 -153.759 36.7984 28.6315 -94.7141 -153.758 -94.7133 -97.1983 GPRESSURE: 9828000 -146.836 64.5678 -185.05 65.9618 71.2857 -100.488 -120.483 -45.2611 -33.8374 PRESSAVG: 9828000 -1.71253 -2.18056 -19.3365 -2.18057 34.3222 -6.22963 -19.3364 -6.22967 -11.9096 GPRESSAVG: 9828000 -1.90092 -1.71238 -19.3028 -2.35939 34.8393 -6.34443 -19.2737 -6.68654 -12.3972 TIMING: 9828000 CPU: 25812, 0.00257298/step Wall: 25812, 0.00257298/step, 0.122931 hours remaining, 210.281250 MB of memory in use. ENERGY: 9828000 624.1826 1769.7160 1734.5749 111.1828 -212103.5622 18114.2156 0.0000 0.0000 34214.7323 -155534.9580 296.7279 -189749.6903 -155448.0259 298.3598 -68.9112 -36.4626 561797.7489 6.9000 6.8471 LDB: ============= START OF LOAD BALANCING ============== 25816 LDB: ============== END OF LOAD BALANCING =============== 25816 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25816 LDB: ============= START OF LOAD BALANCING ============== 25816.2 LDB: Largest compute 5839 load 0.022709 is 19.0% of average load 0.119730 LDB: Average compute 0.001335 is 1.1% of average load 0.119730 LDB: TIME 25816.2 LOAD: AVG 0.11973 MAX 0.162041 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.207 MB LDB: TIME 25816.2 LOAD: AVG 0.11973 MAX 0.162041 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.41 MB LDB: TIME 25816.2 LOAD: AVG 0.11973 MAX 0.162041 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.41 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25816.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25816.2 PRESSURE: 9829000 13.1401 -89.7335 -50.7394 -89.7336 222.807 85.4964 -50.7387 85.4956 155.199 GPRESSURE: 9829000 71.6587 -159.437 -108.895 -88.2854 221.796 97.0551 -112.151 61.5557 211.606 PRESSAVG: 9829000 25.2991 3.37212 -4.30804 3.37213 -16.026 -17.1029 -4.30807 -17.1029 -9.48098 GPRESSAVG: 9829000 25.4813 3.41485 -4.3243 3.73643 -15.9406 -17.5569 -4.00337 -17.1241 -9.6223 TIMING: 9829000 CPU: 25814.6, 0.00259226/step Wall: 25814.6, 0.00259226/step, 0.123132 hours remaining, 208.609375 MB of memory in use. ENERGY: 9829000 576.9324 1813.0076 1728.7483 104.5397 -213122.6011 18735.5325 0.0000 0.0000 34497.7759 -155666.0648 299.1826 -190163.8406 -155571.7838 298.2283 130.3818 168.3536 560909.5624 -0.0693 -0.0272 PRESSURE: 9830000 -103.629 52.6397 -147.616 52.6395 34.8069 59.2542 -147.616 59.254 -188.814 GPRESSURE: 9830000 -106.983 37.864 -211.237 -10.8018 79.047 29.9797 -199.083 53.9718 -133.133 PRESSAVG: 9830000 0.92386 -11.3971 -5.10943 -11.3971 19.2001 -1.56757 -5.10946 -1.5676 0.493736 GPRESSAVG: 9830000 0.836487 -11.4963 -4.95541 -11.3548 19.1672 -0.865168 -5.57209 -1.87251 0.63936 TIMING: 9830000 CPU: 25817.2, 0.00258392/step Wall: 25817.2, 0.00258392/step, 0.122018 hours remaining, 208.609375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9830000 595.5891 1793.4545 1698.3447 105.9606 -212304.4850 18088.2527 0.0000 0.0000 34332.2540 -155690.6293 297.7471 -190022.8833 -155597.0521 297.9459 -85.8786 -53.6896 561480.8866 6.8726 6.8810 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9830000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9830000 WRITING COORDINATES TO RESTART FILE AT STEP 9830000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9830000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9831000 -12.0582 21.993 -90.0231 21.9922 -62.4143 55.8928 -90.0241 55.8931 -116.415 GPRESSURE: 9831000 -17.7851 4.83466 -24.0962 66.3196 -19.1305 42.7555 -158.755 47.9075 -59.6959 PRESSAVG: 9831000 36.2013 -45.9178 20.4491 -45.9178 10.7761 9.33011 20.4491 9.3301 -35.1042 GPRESSAVG: 9831000 36.4907 -45.8802 20.703 -45.7829 10.4185 9.29367 20.5554 9.62779 -35.1784 TIMING: 9831000 CPU: 25819.9, 0.00267083/step Wall: 25819.9, 0.00267083/step, 0.12538 hours remaining, 208.773438 MB of memory in use. ENERGY: 9831000 577.0754 1790.3429 1725.0797 106.2690 -212455.7809 18145.1804 0.0000 0.0000 34635.5137 -155476.3197 300.3771 -190111.8334 -155378.7523 298.2560 -63.6292 -32.2038 562853.4174 3.9577 3.9103 PRESSURE: 9832000 43.8416 -75.0638 -155.684 -75.0647 -194.976 -81.2579 -155.684 -81.2581 29.6488 GPRESSURE: 9832000 72.0102 -124.794 -174.704 -44.0111 -163.196 -93.4039 -86.5157 -47.8776 73.1913 PRESSAVG: 9832000 -15.4104 -10.2511 -2.66511 -10.251 24.2478 -21.9226 -2.66511 -21.9226 5.77467 GPRESSAVG: 9832000 -15.3771 -9.98285 -2.61304 -10.214 24.4774 -22.3339 -2.72074 -21.2697 5.39899 TIMING: 9832000 CPU: 25822.5, 0.00257024/step Wall: 25822.5, 0.00257024/step, 0.119945 hours remaining, 208.773438 MB of memory in use. ENERGY: 9832000 572.9216 1822.0201 1704.6280 103.9160 -212537.0863 18173.8787 0.0000 0.0000 34453.3578 -155706.3641 298.7974 -190159.7219 -155624.2350 298.4971 -40.4951 -5.9981 562807.7365 4.8707 4.8331 LDB: ============= START OF LOAD BALANCING ============== 25826.4 LDB: ============== END OF LOAD BALANCING =============== 25826.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25826.4 LDB: ============= START OF LOAD BALANCING ============== 25826.6 LDB: Largest compute 5839 load 0.022774 is 19.0% of average load 0.119677 LDB: Average compute 0.001342 is 1.1% of average load 0.119677 LDB: TIME 25826.6 LOAD: AVG 0.119677 MAX 0.161648 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.027 MB LDB: TIME 25826.6 LOAD: AVG 0.119677 MAX 0.161648 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.027 MB LDB: TIME 25826.6 LOAD: AVG 0.119677 MAX 0.161648 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.027 MB LDB: ============== END OF LOAD BALANCING =============== 25826.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25826.6 PRESSURE: 9833000 71.1056 15.4781 3.45841 15.4801 23.202 -58.3411 3.45803 -58.3411 -122.306 GPRESSURE: 9833000 112.396 69.3909 121.681 -73.4342 70.3095 -26.3771 48.3372 -62.183 -116.919 PRESSAVG: 9833000 -14.6424 -13.0913 8.49097 -13.0913 -12.3263 18.4134 8.49099 18.4134 24.3616 GPRESSAVG: 9833000 -14.886 -13.4416 8.10831 -13.4824 -12.2684 17.8591 8.78545 18.559 24.5112 TIMING: 9833000 CPU: 25825, 0.00258635/step Wall: 25825, 0.00258635/step, 0.119978 hours remaining, 210.132812 MB of memory in use. ENERGY: 9833000 566.3577 1792.3085 1735.2771 113.4759 -212300.4258 18296.3792 0.0000 0.0000 34454.1888 -155342.4386 298.8046 -189796.6274 -155251.3724 298.8789 -9.3328 21.9289 564099.4052 -0.8690 -0.8811 PRESSURE: 9834000 -24.7902 -91.1784 -38.509 -91.178 -34.9729 -79.6137 -38.5086 -79.6139 -56.6271 GPRESSURE: 9834000 14.0262 -162.471 -127.953 -36.108 -41.8353 -42.1392 33.0761 -83.5369 13.4413 PRESSAVG: 9834000 9.18003 13.2993 -24.3816 13.2993 14.3172 10.5141 -24.3816 10.5141 -31.9059 GPRESSAVG: 9834000 9.24887 13.0924 -24.4498 13.8025 14.1719 10.9323 -24.4368 9.52275 -31.7775 TIMING: 9834000 CPU: 25827.6, 0.00257213/step Wall: 25827.6, 0.00257213/step, 0.118604 hours remaining, 210.273438 MB of memory in use. ENERGY: 9834000 593.9679 1796.4064 1708.2181 97.3581 -212273.4865 18287.6076 0.0000 0.0000 34422.9084 -155367.0200 298.5333 -189789.9285 -155278.9641 298.7336 -38.7967 -4.7893 562163.0781 -2.8029 -2.7856 PRESSURE: 9835000 -202.576 10.6089 -125.247 10.6094 -48.7287 -89.1051 -125.247 -89.1069 0.532636 GPRESSURE: 9835000 -117.924 6.97294 -168.731 50.7326 -31.6502 -131.224 -83.6148 -89.0274 -12.4761 PRESSAVG: 9835000 -2.46789 10.8361 -20.401 10.8362 17.0913 6.02069 -20.401 6.02076 -2.64177 GPRESSAVG: 9835000 -2.11976 10.8462 -19.8683 10.6827 16.9286 5.94174 -20.7577 6.75197 -2.91796 TIMING: 9835000 CPU: 25830.2, 0.00257843/step Wall: 25830.2, 0.00257843/step, 0.118178 hours remaining, 210.273438 MB of memory in use. ENERGY: 9835000 570.3700 1802.0931 1720.2249 109.7209 -211885.7426 18106.4712 0.0000 0.0000 34333.3664 -155243.4962 297.7568 -189576.8626 -155152.6153 299.3352 -83.5906 -54.0167 562856.9295 3.9939 3.9636 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9835000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9835000 WRITING COORDINATES TO RESTART FILE AT STEP 9835000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9835000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9836000 55.632 -188.931 -126.121 -188.931 -32.4318 18.4971 -126.12 18.4985 -137.934 GPRESSURE: 9836000 119.306 -245.268 -143.875 -145.543 -38.3365 -64.9509 -74.3612 49.9028 -101.423 PRESSAVG: 9836000 -9.14344 -1.88409 -39.0354 -1.88405 10.6877 -20.8848 -39.0354 -20.8848 1.70605 GPRESSAVG: 9836000 -9.54053 -2.09966 -39.5987 -1.72173 10.756 -20.6203 -38.6524 -21.4327 1.85391 TIMING: 9836000 CPU: 25832.8, 0.00260687/step Wall: 25832.8, 0.00260687/step, 0.118757 hours remaining, 210.437500 MB of memory in use. ENERGY: 9836000 546.6615 1787.6838 1709.5053 105.9457 -212036.4195 18077.6041 0.0000 0.0000 34597.7476 -155211.2714 300.0496 -189809.0190 -155116.5898 299.3896 -38.2446 -6.8177 562852.7353 1.0835 1.0231 LDB: ============= START OF LOAD BALANCING ============== 25836.7 LDB: ============== END OF LOAD BALANCING =============== 25836.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25836.7 LDB: ============= START OF LOAD BALANCING ============== 25837 LDB: Largest compute 5839 load 0.021448 is 17.9% of average load 0.119598 LDB: Average compute 0.001331 is 1.1% of average load 0.119598 LDB: TIME 25837 LOAD: AVG 0.119598 MAX 0.163909 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.324 MB LDB: TIME 25837 LOAD: AVG 0.119598 MAX 0.163909 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.387 MB LDB: TIME 25837 LOAD: AVG 0.119598 MAX 0.163909 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.387 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25837 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25837 PRESSURE: 9837000 77.6599 25.3269 -91.8973 25.3286 -43.819 58.7772 -91.8965 58.7774 -202.246 GPRESSURE: 9837000 67.0182 -107.454 -48.3636 -5.93282 36.4576 7.41331 -156.955 63.9286 -176.867 PRESSAVG: 9837000 5.55263 6.17888 -5.94976 6.17885 -9.84465 -7.9121 -5.94975 -7.91208 -5.4876 GPRESSAVG: 9837000 5.45441 5.92473 -5.33673 6.42519 -9.30239 -8.29518 -6.19402 -7.75721 -5.7052 TIMING: 9837000 CPU: 25835.4, 0.00259108/step Wall: 25835.4, 0.00259108/step, 0.117319 hours remaining, 207.613281 MB of memory in use. ENERGY: 9837000 602.4670 1825.2100 1710.3383 94.5700 -212225.3956 18191.7656 0.0000 0.0000 34426.5329 -155374.5118 298.5647 -189801.0448 -155277.2484 299.2998 -56.1349 -24.4638 563136.1158 -3.2599 -3.1844 PRESSURE: 9838000 -153.995 151.224 -6.275 151.224 -229.046 -74.546 -6.27493 -74.5448 6.80425 GPRESSURE: 9838000 -164.614 158.977 -1.78614 133.376 -220.811 -123.449 13.378 -84.0351 112.624 PRESSAVG: 9838000 5.92651 1.45933 -8.47041 1.45935 37.6142 24.5691 -8.47041 24.5691 -28.4073 GPRESSAVG: 9838000 6.04412 1.83149 -8.52229 1.42649 37.2497 24.81 -8.6207 24.7016 -28.1292 TIMING: 9838000 CPU: 25838, 0.00258963/step Wall: 25838, 0.00258963/step, 0.116533 hours remaining, 207.816406 MB of memory in use. ENERGY: 9838000 602.9753 1753.6393 1718.1747 106.8862 -212015.3213 18166.0207 0.0000 0.0000 34413.4538 -155254.1713 298.4513 -189667.6251 -155157.5682 298.8360 -125.4122 -90.9333 562316.0748 5.0445 5.0549 PRESSURE: 9839000 -71.3829 -35.8693 76.3826 -35.8679 -158.399 29.6263 76.3827 29.6257 -178.855 GPRESSURE: 9839000 -56.2501 -38.4242 89.5918 -34.9151 -123.189 28.1371 -62.4109 43.8877 -121.482 PRESSAVG: 9839000 -10.0632 9.23615 8.96011 9.23617 -4.09229 -35.0994 8.9601 -35.0994 11.8499 GPRESSAVG: 9839000 -9.96898 9.32022 9.15749 8.80096 -3.97934 -34.8722 9.10764 -35.6558 11.813 TIMING: 9839000 CPU: 25840.6, 0.00258341/step Wall: 25840.6, 0.00258341/step, 0.115536 hours remaining, 207.816406 MB of memory in use. ENERGY: 9839000 610.4057 1849.5302 1718.8355 108.3107 -211826.7134 17992.3859 0.0000 0.0000 34162.8811 -155384.3642 296.2782 -189547.2453 -155290.5920 299.4246 -136.2122 -100.3068 561504.4599 -0.7685 -0.7118 PRESSURE: 9840000 65.4205 -109.43 162.775 -109.429 43.1946 63.1956 162.777 63.1967 146.711 GPRESSURE: 9840000 109.123 -76.9922 167.202 -150.853 53.5256 59.7732 114.312 43.7144 184.109 PRESSAVG: 9840000 1.34872 9.06126 18.9092 9.06128 -1.11203 0.943281 18.9093 0.943175 11.8014 GPRESSAVG: 9840000 1.44865 8.79503 18.8948 9.61596 -1.04746 0.937206 18.9176 0.737659 11.746 TIMING: 9840000 CPU: 25843.1, 0.00258134/step Wall: 25843.1, 0.00258134/step, 0.114726 hours remaining, 207.816406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9840000 627.6923 1745.4350 1717.0364 100.4786 -212249.8278 18312.5914 0.0000 0.0000 34787.2172 -154959.3769 301.6928 -189746.5941 -154867.7147 299.6811 85.1088 115.5857 561869.7629 4.0127 4.0491 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9840000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9840000 WRITING COORDINATES TO RESTART FILE AT STEP 9840000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9840000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 25847.1 LDB: ============== END OF LOAD BALANCING =============== 25847.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25847.1 LDB: ============= START OF LOAD BALANCING ============== 25847.3 LDB: Largest compute 5839 load 0.022849 is 19.1% of average load 0.119670 LDB: Average compute 0.001337 is 1.1% of average load 0.119670 LDB: TIME 25847.4 LOAD: AVG 0.11967 MAX 0.163346 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.609 MB LDB: TIME 25847.4 LOAD: AVG 0.11967 MAX 0.163346 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.754 MB LDB: TIME 25847.4 LOAD: AVG 0.11967 MAX 0.163346 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.754 MB LDB: ============== END OF LOAD BALANCING =============== 25847.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25847.4 PRESSURE: 9841000 144.686 -24.5504 -85.1678 -24.5503 1.06562 -56.8801 -85.1676 -56.8795 -11.7976 GPRESSURE: 9841000 124.228 -71.9113 -73.3481 -49.1744 79.5272 -42.9357 -92.0697 -24.0089 27.051 PRESSAVG: 9841000 20.064 43.0932 -10.7332 43.0932 -11.4431 1.08458 -10.7332 1.08455 10.9625 GPRESSAVG: 9841000 20.0442 43.2369 -10.7922 42.9947 -11.2627 1.12225 -10.5371 1.44885 10.8843 TIMING: 9841000 CPU: 25845.7, 0.00260477/step Wall: 25845.7, 0.00260477/step, 0.115044 hours remaining, 206.042969 MB of memory in use. ENERGY: 9841000 617.9224 1840.3357 1753.9818 93.3184 -212816.4267 18584.0557 0.0000 0.0000 34436.7443 -155490.0684 298.6533 -189926.8128 -155393.7890 299.6786 44.6513 76.9353 561782.1739 6.5278 6.5553 PRESSURE: 9842000 -135.87 -147.572 -107.077 -147.571 -76.5591 -0.671138 -107.077 -0.670733 31.5885 GPRESSURE: 9842000 -100.417 -170.515 -112.597 -186.26 -34.4311 34.3003 -24.4503 -94.2795 45.6525 PRESSAVG: 9842000 -2.69873 -7.18969 13.8997 -7.18968 -1.10622 -0.833498 13.8998 -0.833453 12.9667 GPRESSAVG: 9842000 -3.04538 -6.72766 13.9689 -7.14887 -0.960616 -0.911766 13.5634 -0.591326 13.3173 TIMING: 9842000 CPU: 25848.3, 0.00256556/step Wall: 25848.3, 0.00256556/step, 0.1126 hours remaining, 206.042969 MB of memory in use. ENERGY: 9842000 601.4499 1800.3340 1739.3315 97.3891 -212492.7135 18260.6669 0.0000 0.0000 34607.3029 -155386.2391 300.1325 -189993.5420 -155291.9017 299.3849 -60.2800 -29.7320 561314.0118 3.0539 3.1038 PRESSURE: 9843000 -163.128 -100.478 106.091 -100.478 -233.047 0.719781 106.092 0.720433 179.913 GPRESSURE: 9843000 -108.019 -139.222 98.782 -149.086 -186.665 -25.1276 165.534 -42.6132 173.117 PRESSAVG: 9843000 13.8447 -26.898 8.85465 -26.898 -12.9543 6.03965 8.85462 6.03964 7.9033 GPRESSAVG: 9843000 13.8615 -27.3085 8.67715 -26.8806 -12.9437 6.35752 8.74331 5.4795 7.99591 TIMING: 9843000 CPU: 25850.9, 0.00256997/step Wall: 25850.9, 0.00256997/step, 0.112079 hours remaining, 206.042969 MB of memory in use. ENERGY: 9843000 605.4275 1731.6678 1730.2177 100.1469 -212392.1353 18099.5517 0.0000 0.0000 34669.1049 -155456.0189 300.6685 -190125.1237 -155362.3215 298.2911 -72.0871 -40.5222 559678.3027 2.9312 2.9712 PRESSURE: 9844000 96.1509 10.0807 51.8457 10.0815 -5.48988 -158.264 51.8465 -158.264 -64.3376 GPRESSURE: 9844000 140.214 110.399 -9.39119 -18.4744 -14.4243 -84.9822 84.1565 -167.814 -4.67762 PRESSAVG: 9844000 9.00652 15.9024 0.428802 15.9024 -6.01613 -41.1844 0.428789 -41.1844 12.0989 GPRESSAVG: 9844000 9.13819 15.9244 0.592892 15.9831 -5.68938 -41.4238 0.490679 -40.6289 11.7654 TIMING: 9844000 CPU: 25853.5, 0.00257487/step Wall: 25853.5, 0.00257487/step, 0.111578 hours remaining, 206.042969 MB of memory in use. ENERGY: 9844000 598.6402 1821.6073 1733.4148 96.7142 -213144.4434 18567.9167 0.0000 0.0000 34580.1814 -155745.9688 299.8973 -190326.1501 -155658.0425 298.4867 8.7745 40.3707 561354.6095 5.0298 5.0714 LDB: ============= START OF LOAD BALANCING ============== 25857.4 LDB: ============== END OF LOAD BALANCING =============== 25857.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25857.4 LDB: ============= START OF LOAD BALANCING ============== 25857.6 LDB: Largest compute 5839 load 0.022772 is 19.0% of average load 0.119641 LDB: Average compute 0.001336 is 1.1% of average load 0.119641 LDB: TIME 25857.6 LOAD: AVG 0.119641 MAX 0.164402 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.348 MB LDB: TIME 25857.6 LOAD: AVG 0.119641 MAX 0.164402 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.426 MB LDB: TIME 25857.6 LOAD: AVG 0.119641 MAX 0.164402 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.426 MB LDB: ============== END OF LOAD BALANCING =============== 25857.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25857.7 PRESSURE: 9845000 71.1529 83.5619 -159.878 83.5624 41.0138 155.938 -159.878 155.938 -18.4217 GPRESSURE: 9845000 78.5941 90.7182 -216.538 119.922 118.576 86.9431 -85.2014 195.759 -8.78997 PRESSAVG: 9845000 -18.5706 2.83213 -5.71186 2.8321 31.9254 -10.6188 -5.7119 -10.6189 -2.0891 GPRESSAVG: 9845000 -18.3125 3.17472 -5.61774 2.96984 31.814 -10.5952 -5.78191 -10.8969 -2.05211 TIMING: 9845000 CPU: 25856.1, 0.00259391/step Wall: 25856.1, 0.00259391/step, 0.111682 hours remaining, 207.500000 MB of memory in use. ENERGY: 9845000 601.6761 1774.9703 1707.7456 107.0446 -212297.9167 18252.6654 0.0000 0.0000 34395.0549 -155458.7598 298.2918 -189853.8147 -155362.7755 298.3956 31.2483 62.7934 562093.5001 3.7552 3.8164 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9845000 WRITING VELOCITIES TO RESTART FILE AT STEP 9845000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9845000 WRITING COORDINATES TO RESTART FILE AT STEP 9845000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9846000 122.498 161.664 -142.336 161.663 -72.9378 -67.5659 -142.336 -67.5672 70.3951 GPRESSURE: 9846000 168.457 145.055 -127.797 157.401 -113.669 -160.114 -221.769 -40.42 167.206 PRESSAVG: 9846000 18.1691 10.6868 17.1005 10.6868 6.28947 25.7692 17.1005 25.7692 -21.7342 GPRESSAVG: 9846000 18.1401 10.7197 16.7324 10.7678 6.33257 25.575 17.5214 26.1981 -21.8277 TIMING: 9846000 CPU: 25858.7, 0.00265658/step Wall: 25858.7, 0.00265658/step, 0.113643 hours remaining, 207.703125 MB of memory in use. ENERGY: 9846000 587.6933 1823.3976 1727.4046 95.6083 -212507.0688 18291.7325 0.0000 0.0000 34446.9960 -155534.2365 298.7422 -189981.2326 -155438.3879 298.6059 39.9850 73.9977 560703.0690 0.9081 0.8817 PRESSURE: 9847000 11.3043 34.6334 -71.3447 34.6323 -228.712 234.836 -71.3445 234.835 -188.887 GPRESSURE: 9847000 29.3742 90.8716 -146.675 15.3401 -219.664 215.215 -44.4058 211.913 -109.029 PRESSAVG: 9847000 -4.69231 12.9841 -2.31081 12.9841 7.25945 18.1733 -2.31079 18.1733 -11.8892 GPRESSAVG: 9847000 -4.85663 12.5968 -2.20933 13.2862 7.3905 18.1962 -2.53004 17.7714 -11.8163 TIMING: 9847000 CPU: 25861.3, 0.00256527/step Wall: 25861.3, 0.00256527/step, 0.109024 hours remaining, 207.703125 MB of memory in use. ENERGY: 9847000 653.3327 1799.7747 1693.6727 95.7235 -212729.5844 18181.9312 0.0000 0.0000 34526.3866 -155778.7629 299.4307 -190305.1496 -155684.8160 298.1061 -135.4317 -99.7729 560412.4545 -3.1073 -3.0941 PRESSURE: 9848000 -304.994 180.603 -26.597 180.603 -240.649 56.6666 -26.5965 56.6666 19.485 GPRESSURE: 9848000 -267.691 272.406 -102.077 116.941 -234.826 75.8004 13.162 44.5967 72.9809 PRESSAVG: 9848000 25.0285 1.32302 -1.7651 1.32297 -29.4477 -10.8935 -1.76509 -10.8935 12.882 GPRESSAVG: 9848000 25.1629 1.79632 -2.00092 1.07177 -29.8282 -10.8757 -1.05352 -10.6499 12.8959 TIMING: 9848000 CPU: 25863.8, 0.00257235/step Wall: 25863.8, 0.00257235/step, 0.10861 hours remaining, 207.703125 MB of memory in use. ENERGY: 9848000 601.8803 1761.6108 1706.7556 88.0999 -211903.5340 18089.9393 0.0000 0.0000 34372.0644 -155283.1838 298.0924 -189655.2482 -155182.7074 298.7617 -175.3862 -143.1787 564442.1746 2.8210 2.7435 LDB: ============= START OF LOAD BALANCING ============== 25867.8 LDB: ============== END OF LOAD BALANCING =============== 25867.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25867.8 LDB: ============= START OF LOAD BALANCING ============== 25868 LDB: Largest compute 5839 load 0.021967 is 18.4% of average load 0.119700 LDB: Average compute 0.001327 is 1.1% of average load 0.119700 LDB: TIME 25868 LOAD: AVG 0.1197 MAX 0.161676 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.598 MB LDB: TIME 25868 LOAD: AVG 0.1197 MAX 0.161676 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.598 MB LDB: TIME 25868 LOAD: AVG 0.1197 MAX 0.161676 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.598 MB LDB: ============== END OF LOAD BALANCING =============== 25868 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25868 PRESSURE: 9849000 -33.2699 -68.4366 34.2644 -68.4368 -382.105 121.413 34.2647 121.412 -136.731 GPRESSURE: 9849000 -8.08463 -19.2701 46.3819 -78.097 -307.537 147.423 19.476 99.8252 -135.907 PRESSAVG: 9849000 25.4753 -7.42236 8.75392 -7.42235 -25.9583 -30.6462 8.75391 -30.6462 5.19284 GPRESSAVG: 9849000 25.329 -7.70663 9.36586 -7.38618 -25.8756 -30.219 8.46728 -31.1509 5.30258 TIMING: 9849000 CPU: 25866.4, 0.00258536/step Wall: 25866.4, 0.00258536/step, 0.108442 hours remaining, 207.101562 MB of memory in use. ENERGY: 9849000 594.1030 1752.7866 1731.0774 105.8152 -211944.6452 17909.5375 0.0000 0.0000 34452.6897 -155398.6359 298.7916 -189851.3256 -155301.3979 299.0190 -184.0353 -150.5096 562684.7276 1.5699 1.5853 PRESSURE: 9850000 58.5655 -101.664 -29.7192 -101.663 36.0305 -142.037 -29.7188 -142.036 -39.3317 GPRESSURE: 9850000 55.6067 -138.44 13.0772 -129.667 65.9291 -147.259 -42.9857 -148.427 36.0577 PRESSAVG: 9850000 1.19332 0.516052 -23.5011 0.516037 12.8213 14.1823 -23.5011 14.1824 -0.620664 GPRESSAVG: 9850000 1.08352 0.636722 -23.8029 0.753434 12.8958 13.9391 -23.1901 14.3506 -0.24757 TIMING: 9850000 CPU: 25869, 0.00257003/step Wall: 25869, 0.00257003/step, 0.107085 hours remaining, 207.101562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9850000 609.0418 1727.7864 1719.8463 85.8261 -212480.9085 18209.0427 0.0000 0.0000 34338.5428 -155790.8223 297.8017 -190129.3652 -155698.2034 298.0456 18.4214 52.5311 561687.7845 4.4647 4.5773 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9850000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9850000 WRITING COORDINATES TO RESTART FILE AT STEP 9850000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9850000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9851000 206.863 -61.5431 -126.534 -61.5431 150.684 -46.7258 -126.533 -46.7264 52.1454 GPRESSURE: 9851000 213.593 -5.41542 -239.461 -59.9999 164.252 -40.2481 -25.2034 -116.008 140.186 PRESSAVG: 9851000 9.05876 -8.2622 -16.4029 -8.2622 0.314803 5.2462 -16.4029 5.24624 -24.234 GPRESSAVG: 9851000 9.15795 -8.28491 -16.4337 -8.68796 0.41942 5.26435 -16.4319 4.68947 -24.5105 TIMING: 9851000 CPU: 25871.6, 0.00258837/step Wall: 25871.6, 0.00258837/step, 0.10713 hours remaining, 207.304688 MB of memory in use. ENERGY: 9851000 601.4975 1771.4169 1705.9692 100.9689 -212901.5688 18741.2196 0.0000 0.0000 34606.3128 -155374.1839 300.1239 -189980.4968 -155279.3371 298.4013 136.5644 172.6769 563208.1094 -4.9535 -4.9777 PRESSURE: 9852000 28.8414 -54.3509 90.0487 -54.3504 -133.886 120.716 90.0486 120.716 -193.769 GPRESSURE: 9852000 75.2567 -95.0884 136.95 -82.9444 -131.754 8.95935 55.8592 121.555 -145.754 PRESSAVG: 9852000 -2.45691 3.9589 -4.29084 3.95892 3.11202 16.525 -4.29083 16.525 -12.8434 GPRESSAVG: 9852000 -2.51545 4.5191 -4.38339 3.99704 3.38554 16.6113 -4.55284 16.9173 -12.7592 TIMING: 9852000 CPU: 25874.2, 0.00257836/step Wall: 25874.2, 0.00257836/step, 0.105999 hours remaining, 207.304688 MB of memory in use. ENERGY: 9852000 552.9483 1757.8016 1738.7039 96.6357 -212493.4193 18197.8723 0.0000 0.0000 34604.4623 -155544.9953 300.1078 -190149.4576 -155444.9353 299.0214 -99.6046 -67.4170 561364.9226 -4.0628 -3.9630 LDB: ============= START OF LOAD BALANCING ============== 25878.1 LDB: ============== END OF LOAD BALANCING =============== 25878.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25878.1 LDB: ============= START OF LOAD BALANCING ============== 25878.4 LDB: Largest compute 5839 load 0.021514 is 18.0% of average load 0.119777 LDB: Average compute 0.001336 is 1.1% of average load 0.119777 LDB: TIME 25878.4 LOAD: AVG 0.119777 MAX 0.161143 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.578 MB LDB: TIME 25878.4 LOAD: AVG 0.119777 MAX 0.161143 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.781 MB LDB: TIME 25878.4 LOAD: AVG 0.119777 MAX 0.161143 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.781 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25878.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25878.4 PRESSURE: 9853000 -69.9122 37.0251 29.6513 37.0255 -224.618 -89.8047 29.6508 -89.8039 35.0512 GPRESSURE: 9853000 -47.3527 65.4255 18.8869 -19.5537 -178.896 -104.849 33.5734 -69.3841 57.7762 PRESSAVG: 9853000 10.3892 31.6568 -20.3624 31.6568 8.95666 -5.16811 -20.3624 -5.16816 -18.833 GPRESSAVG: 9853000 10.2784 30.9898 -19.9483 32.0377 9.04117 -5.20406 -20.4586 -5.01229 -18.9017 TIMING: 9853000 CPU: 25876.8, 0.00258601/step Wall: 25876.8, 0.00258601/step, 0.105595 hours remaining, 207.910156 MB of memory in use. ENERGY: 9853000 590.6752 1816.8755 1712.1133 109.7136 -212139.2358 18250.6741 0.0000 0.0000 34275.7069 -155383.4772 297.2567 -189659.1841 -155287.4358 299.0044 -86.4932 -56.1574 563249.4613 0.1710 0.1393 PRESSURE: 9854000 314.612 -52.5913 -43.9545 -52.5907 -170.899 -74.4347 -43.9546 -74.4363 -62.2704 GPRESSURE: 9854000 347.631 -45.4928 -44.0061 -79.031 -113.167 -84.7202 -67.413 -145.347 -52.1034 PRESSAVG: 9854000 37.8223 7.31127 -13.3343 7.31129 -36.4637 48.1248 -13.3343 48.1248 -18.0229 GPRESSAVG: 9854000 37.6573 7.77014 -13.3225 7.1756 -36.6172 48.0002 -12.9817 48.0913 -17.8233 TIMING: 9854000 CPU: 25879.3, 0.00258646/step Wall: 25879.3, 0.00258646/step, 0.104895 hours remaining, 208.109375 MB of memory in use. ENERGY: 9854000 600.0345 1717.5148 1696.1926 84.7155 -212423.1640 18310.5444 0.0000 0.0000 34297.2239 -155716.9385 297.4433 -190014.1624 -155622.9535 298.6994 27.1477 60.7868 562704.8313 -5.5548 -5.5944 PRESSURE: 9855000 118.927 -181.916 15.7429 -181.918 223.811 121.722 15.7437 121.723 -117.698 GPRESSURE: 9855000 116.762 -66.6089 9.30281 -250.421 262.856 51.8103 -83.3666 88.2246 -68.4886 PRESSAVG: 9855000 28.025 23.7595 -0.443829 23.7595 30.8147 -10.5643 -0.443832 -10.5644 -47.1124 GPRESSAVG: 9855000 28.1664 23.7638 -0.697605 23.7389 30.704 -10.8263 -0.623283 -11.0012 -47.2453 TIMING: 9855000 CPU: 25881.9, 0.00257696/step Wall: 25881.9, 0.00257696/step, 0.103794 hours remaining, 208.109375 MB of memory in use. ENERGY: 9855000 580.0208 1801.6602 1693.8965 99.5246 -212820.2282 18452.5661 0.0000 0.0000 34597.3184 -155595.2417 300.0459 -190192.5600 -155502.0581 298.3395 75.0134 103.7100 561231.2949 3.9091 3.8750 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9855000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9855000 WRITING COORDINATES TO RESTART FILE AT STEP 9855000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9855000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9856000 -180.951 -88.0822 74.3754 -88.0832 138.397 126.481 74.3749 126.481 -226.473 GPRESSURE: 9856000 -162.795 -90.6519 135.03 -33.2443 162.292 95.8191 36.2124 102.492 -172.717 PRESSAVG: 9856000 1.68993 -26.5414 -14.4083 -26.5414 3.97535 8.54063 -14.4083 8.54063 10.629 GPRESSAVG: 9856000 1.87802 -26.846 -14.5586 -26.5822 3.96292 8.67772 -14.0249 8.67018 10.4791 TIMING: 9856000 CPU: 25884.9, 0.00296714/step Wall: 25884.9, 0.00296714/step, 0.118685 hours remaining, 208.109375 MB of memory in use. ENERGY: 9856000 577.4999 1833.8851 1723.1374 107.9457 -212234.4560 18158.1415 0.0000 0.0000 34475.0509 -155358.7955 298.9855 -189833.8464 -155259.7122 298.9543 -89.6756 -57.7400 562667.7029 5.4314 5.4400 LDB: ============= START OF LOAD BALANCING ============== 25888.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 25888.8 LDB: =============== DONE WITH MIGRATION ================ 25888.8 LDB: ============= START OF LOAD BALANCING ============== 25889.1 LDB: Largest compute 5839 load 0.022583 is 18.9% of average load 0.119746 LDB: Average compute 0.001337 is 1.1% of average load 0.119746 LDB: TIME 25889.1 LOAD: AVG 0.119746 MAX 0.161414 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.836 MB LDB: TIME 25889.1 LOAD: AVG 0.119746 MAX 0.161414 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.906 MB LDB: TIME 25889.1 LOAD: AVG 0.119746 MAX 0.161414 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.906 MB LDB: ============== END OF LOAD BALANCING =============== 25889.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25889.1 PRESSURE: 9857000 77.0484 -87.1732 -117.22 -87.1731 -97.1067 7.19294 -117.221 7.19164 5.36914 GPRESSURE: 9857000 116.258 -88.8065 -56.528 -91.8702 -40.922 32.5367 -219.215 -6.0056 10.834 PRESSAVG: 9857000 24.0939 -2.4367 -5.43657 -2.43665 -17.6159 -3.32233 -5.43659 -3.32232 13.6662 GPRESSAVG: 9857000 24.0931 -2.30945 -5.32267 -2.40793 -17.5547 -3.20855 -5.73286 -3.3916 13.6695 TIMING: 9857000 CPU: 25887.5, 0.00260877/step Wall: 25887.5, 0.00260877/step, 0.103626 hours remaining, 208.710938 MB of memory in use. ENERGY: 9857000 608.6174 1800.1926 1738.0821 110.8048 -212347.3058 18391.8630 0.0000 0.0000 34201.3736 -155496.3723 296.6120 -189697.7459 -155409.6469 299.1325 -4.8964 28.7235 562335.4937 6.7147 6.7360 PRESSURE: 9858000 172.808 -18.0736 -181.435 -18.0734 239.266 -23.4059 -181.435 -23.4052 16.8884 GPRESSURE: 9858000 191.657 -42.1585 -153.38 -3.71921 259.178 -26.3332 -162.005 -2.42762 76.5504 PRESSAVG: 9858000 -33.594 12.65 11.8483 12.65 -3.44395 -20.1961 11.8483 -20.1961 30.6051 GPRESSAVG: 9858000 -33.5971 12.8233 12.1832 12.499 -3.42968 -20.3466 11.868 -20.3122 30.5122 TIMING: 9858000 CPU: 25890.1, 0.00258139/step Wall: 25890.1, 0.00258139/step, 0.101821 hours remaining, 208.710938 MB of memory in use. ENERGY: 9858000 594.4793 1774.4528 1690.2931 100.8895 -212467.0298 18343.7205 0.0000 0.0000 34504.9717 -155458.2229 299.2450 -189963.1946 -155362.9399 299.2368 142.9875 175.7951 559970.5248 -2.1443 -2.1716 PRESSURE: 9859000 31.1408 -52.7136 -36.8447 -52.7128 29.0023 34.9331 -36.8441 34.9313 10.3756 GPRESSURE: 9859000 71.9451 -65.0741 -67.6616 -30.76 -0.901805 74.043 57.6352 15.472 87.2386 PRESSAVG: 9859000 7.95367 -13.3125 -19.1389 -13.3125 -22.0257 -16.2675 -19.1389 -16.2675 16.4239 GPRESSAVG: 9859000 8.07135 -13.4053 -19.4098 -13.4144 -21.9839 -16.2736 -19.2865 -16.3206 16.2372 TIMING: 9859000 CPU: 25892.7, 0.00258245/step Wall: 25892.7, 0.00258245/step, 0.101146 hours remaining, 208.710938 MB of memory in use. ENERGY: 9859000 594.1589 1751.6109 1708.3089 120.5531 -212623.9400 18316.9043 0.0000 0.0000 34391.1654 -155741.2387 298.2580 -190132.4040 -155650.9247 298.5937 23.5062 52.7606 561494.0019 0.7840 0.7749 PRESSURE: 9860000 38.1308 182.827 71.4057 182.825 -253.558 -1.73336 71.4065 -1.73463 18.0016 GPRESSURE: 9860000 21.5545 226.874 70.2855 125.64 -195.95 77.0378 145.444 6.90737 78.3381 PRESSAVG: 9860000 -7.79691 13.6544 12.2136 13.6543 14.3333 -11.4181 12.2136 -11.4181 5.21027 GPRESSAVG: 9860000 -7.8584 13.5208 12.3196 13.9432 14.043 -11.4385 12.0732 -11.5739 5.35041 TIMING: 9860000 CPU: 25895.2, 0.00259064/step Wall: 25895.2, 0.00259064/step, 0.100747 hours remaining, 208.710938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9860000 619.8332 1788.5059 1688.2145 111.0987 -212395.2875 18333.3525 0.0000 0.0000 34210.0375 -155644.2453 296.6872 -189854.2827 -155554.3692 298.4563 -65.8087 -32.0193 562920.7323 3.9155 3.8450 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9860000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9860000 WRITING COORDINATES TO RESTART FILE AT STEP 9860000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9860000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 25899.3 LDB: ============== END OF LOAD BALANCING =============== 25899.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25899.3 LDB: ============= START OF LOAD BALANCING ============== 25899.5 LDB: Largest compute 5839 load 0.024422 is 20.4% of average load 0.119745 LDB: Average compute 0.001339 is 1.1% of average load 0.119745 LDB: TIME 25899.5 LOAD: AVG 0.119745 MAX 0.162229 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 210.512 MB LDB: TIME 25899.5 LOAD: AVG 0.119745 MAX 0.162229 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.574 MB LDB: TIME 25899.5 LOAD: AVG 0.119745 MAX 0.162229 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.574 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25899.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25899.5 PRESSURE: 9861000 -238.551 -81.4606 -178.255 -81.4611 -298.402 11.9751 -178.255 11.9759 -40.9867 GPRESSURE: 9861000 -215.481 -91.3362 -152.225 -22.0454 -283.336 35.4125 -93.4712 -40.8752 29.3653 PRESSAVG: 9861000 23.77 31.4513 -12.1007 31.4513 -8.26856 -14.6309 -12.1007 -14.6308 -5.48436 GPRESSAVG: 9861000 23.8867 31.4491 -12.8682 31.2551 -7.95651 -14.6815 -11.8407 -14.5008 -5.7416 TIMING: 9861000 CPU: 25897.9, 0.00267331/step Wall: 25897.9, 0.00267331/step, 0.103219 hours remaining, 209.371094 MB of memory in use. ENERGY: 9861000 646.5508 1785.2980 1723.8688 101.5467 -212274.8650 18227.0914 0.0000 0.0000 34161.9363 -155628.5731 296.2700 -189790.5093 -155536.6886 298.0870 -192.6465 -156.4838 563328.5626 3.3390 3.3962 PRESSURE: 9862000 -231.073 100.476 72.5692 100.475 -213.579 -57.578 72.5693 -57.5787 -200.853 GPRESSURE: 9862000 -183.425 182.138 68.2977 136.973 -198.036 -83.4298 115.527 -15.8848 -177.449 PRESSAVG: 9862000 3.47649 29.4683 -6.81106 29.4683 -5.03833 -22.9455 -6.81103 -22.9455 1.40443 GPRESSAVG: 9862000 3.47117 29.6861 -6.42926 29.9993 -4.85417 -22.5296 -7.40782 -23.3391 1.38134 TIMING: 9862000 CPU: 25900.5, 0.00258386/step Wall: 25900.5, 0.00258386/step, 0.099048 hours remaining, 209.574219 MB of memory in use. ENERGY: 9862000 594.4773 1829.4657 1727.7058 101.5903 -212430.9499 18119.2783 0.0000 0.0000 34270.4497 -155787.9828 297.2111 -190058.4325 -155692.2140 298.2979 -215.1683 -186.3036 562020.2801 -0.0525 -0.0006 PRESSURE: 9863000 153.752 9.23738 -27.8426 9.23798 81.8848 14.7291 -27.8424 14.7289 227.761 GPRESSURE: 9863000 223.806 -18.7075 -68.6162 -15.9096 95.3036 -0.0708239 3.18836 -7.76525 243.315 PRESSAVG: 9863000 -5.40386 27.8577 17.0822 27.8577 -26.4169 -38.4702 17.0823 -38.4703 29.9261 GPRESSAVG: 9863000 -5.53278 27.6289 16.9334 27.557 -26.4062 -38.9022 17.2735 -37.7906 30.2818 TIMING: 9863000 CPU: 25903.1, 0.00257864/step Wall: 25903.1, 0.00257864/step, 0.0981317 hours remaining, 209.574219 MB of memory in use. ENERGY: 9863000 599.0348 1778.8089 1705.2224 97.4475 -212876.9734 18505.9357 0.0000 0.0000 34529.5265 -155660.9977 299.4580 -190190.5242 -155572.8557 298.3859 154.4660 187.4750 560213.8926 -0.6315 -0.5524 PRESSURE: 9864000 94.6679 -75.442 -263.16 -75.4418 -47.5249 134.578 -263.159 134.578 -90.5614 GPRESSURE: 9864000 81.2969 -80.8968 -146.36 -104.811 12.9738 90.9791 -230.242 142.746 -42.3166 PRESSAVG: 9864000 30.2954 -9.57632 -3.36847 -9.57637 -8.32438 -3.54017 -3.36847 -3.54018 -37.9956 GPRESSAVG: 9864000 30.6126 -9.60951 -3.19928 -9.50512 -8.39355 -3.12845 -3.32995 -3.94599 -38.0271 TIMING: 9864000 CPU: 25905.7, 0.00258508/step Wall: 25905.7, 0.00258508/step, 0.0976585 hours remaining, 209.574219 MB of memory in use. ENERGY: 9864000 620.3842 1815.5273 1728.2526 105.1239 -212493.2888 18314.5504 0.0000 0.0000 34404.1898 -155505.2605 298.3710 -189909.4504 -155409.7472 298.7375 -14.4728 17.3180 560979.5319 -5.3415 -5.2693 LDB: ============= START OF LOAD BALANCING ============== 25909.6 LDB: ============== END OF LOAD BALANCING =============== 25909.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25909.6 LDB: ============= START OF LOAD BALANCING ============== 25909.9 LDB: Largest compute 5839 load 0.022792 is 19.0% of average load 0.119737 LDB: Average compute 0.001336 is 1.1% of average load 0.119737 LDB: TIME 25909.9 LOAD: AVG 0.119737 MAX 0.161634 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.863 MB LDB: TIME 25909.9 LOAD: AVG 0.119737 MAX 0.161634 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.066 MB LDB: TIME 25909.9 LOAD: AVG 0.119737 MAX 0.161634 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.066 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25909.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25909.9 PRESSURE: 9865000 402.274 102.959 -263.85 102.96 155.103 -78.9554 -263.85 -78.9555 294.762 GPRESSURE: 9865000 424.374 122.561 -233.573 91.9161 183.568 -87.4534 -196.134 -52.6344 349.269 PRESSAVG: 9865000 47.747 -22.6145 -54.9613 -22.6145 -29.2842 17.8452 -54.9613 17.8452 -0.612533 GPRESSAVG: 9865000 47.4927 -23.1295 -55.2449 -22.3796 -29.0768 17.9228 -54.6988 18.3167 -0.440988 TIMING: 9865000 CPU: 25908.3, 0.00260108/step Wall: 25908.3, 0.00260108/step, 0.0975405 hours remaining, 208.753906 MB of memory in use. ENERGY: 9865000 600.9204 1744.6258 1745.6409 95.1412 -213013.8463 18779.8509 0.0000 0.0000 34497.3259 -155550.3411 299.1787 -190047.6670 -155451.2842 299.1961 284.0466 319.0703 560603.7100 5.9501 5.9916 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9865000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9865000 WRITING COORDINATES TO RESTART FILE AT STEP 9865000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9865000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9866000 194.331 164.07 -8.1325 164.07 59.1245 117.169 -8.13217 117.169 -5.07811 GPRESSURE: 9866000 256.274 121.207 -87.2995 135.196 84.9223 103.116 41.1426 109.998 6.85937 PRESSAVG: 9866000 5.69451 -15.48 2.41358 -15.48 -19.7282 1.90167 2.41358 1.90172 23.928 GPRESSAVG: 9866000 5.6991 -14.8857 2.64738 -15.8188 -19.8072 1.8254 1.94723 1.79861 23.9519 TIMING: 9866000 CPU: 25910.9, 0.00260057/step Wall: 25910.9, 0.00260057/step, 0.096799 hours remaining, 208.957031 MB of memory in use. ENERGY: 9866000 617.4254 1816.7695 1721.7788 97.5949 -212639.9946 18491.6779 0.0000 0.0000 34580.6411 -155314.1071 299.9013 -189894.7482 -155225.2865 298.7451 82.7923 116.0187 561720.3302 3.2981 3.2813 PRESSURE: 9867000 -141.96 165.93 58.8997 165.93 -257.827 110.493 58.8992 110.492 15.1725 GPRESSURE: 9867000 -112.622 229.306 33.3202 85.5417 -203.416 158.517 0.513437 99.6843 18.4032 PRESSAVG: 9867000 13.8156 -27.2443 12.045 -27.2443 21.5502 3.99498 12.045 3.99495 -31.4711 GPRESSAVG: 9867000 14.0183 -27.4752 11.9164 -26.9072 21.7643 4.55334 12.1506 3.76932 -31.8877 TIMING: 9867000 CPU: 25913.5, 0.00258489/step Wall: 25913.5, 0.00258489/step, 0.0954974 hours remaining, 208.957031 MB of memory in use. ENERGY: 9867000 617.9488 1807.4891 1711.2010 95.7564 -211841.2329 18092.0827 0.0000 0.0000 34281.1436 -155235.6113 297.3039 -189516.7549 -155142.4195 299.2220 -128.2047 -99.2115 563358.3451 1.2982 1.2983 PRESSURE: 9868000 -23.9764 -2.96104 106.303 -2.96097 120.945 76.7508 106.304 76.7494 8.77683 GPRESSURE: 9868000 -14.0161 50.4553 85.7525 -33.1226 151.306 141.463 111.453 39.7899 59.9212 PRESSAVG: 9868000 -16.239 19.3557 16.222 19.3557 23.4033 -20.5397 16.222 -20.5396 -9.05483 GPRESSAVG: 9868000 -16.0167 19.5034 16.5115 19.4765 23.4081 -20.7152 16.2435 -20.6854 -9.09069 TIMING: 9868000 CPU: 25916, 0.00258788/step Wall: 25916, 0.00258788/step, 0.094889 hours remaining, 208.957031 MB of memory in use. ENERGY: 9868000 603.9659 1725.2512 1739.2588 97.4218 -212467.5781 18390.7260 0.0000 0.0000 34565.6535 -155345.3009 299.7713 -189910.9544 -155243.7756 299.1423 35.2485 65.7369 561775.3052 -0.6302 -0.5664 LDB: ============= START OF LOAD BALANCING ============== 25920 LDB: ============== END OF LOAD BALANCING =============== 25920 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25920 LDB: ============= START OF LOAD BALANCING ============== 25920.2 LDB: Largest compute 5839 load 0.022587 is 18.9% of average load 0.119729 LDB: Average compute 0.001336 is 1.1% of average load 0.119729 LDB: TIME 25920.2 LOAD: AVG 0.119729 MAX 0.162205 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.375 MB LDB: TIME 25920.2 LOAD: AVG 0.119729 MAX 0.162205 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.391 MB LDB: TIME 25920.2 LOAD: AVG 0.119729 MAX 0.162205 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.391 MB LDB: ============== END OF LOAD BALANCING =============== 25920.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25920.2 PRESSURE: 9869000 62.5697 151.809 -32.5647 151.808 -58.9049 -186.392 -32.565 -186.392 -31.6989 GPRESSURE: 9869000 77.9405 87.4593 -64.4929 89.6488 -62.2033 -147.236 -33.2738 -211.11 64.5688 PRESSAVG: 9869000 -6.82655 0.973473 26.8328 0.973471 28.9476 -17.417 26.8328 -17.417 -7.83242 GPRESSAVG: 9869000 -7.09297 1.21693 26.6752 0.438134 29.1343 -17.7323 26.8495 -16.9006 -7.70522 TIMING: 9869000 CPU: 25918.7, 0.00261275/step Wall: 25918.7, 0.00261275/step, 0.095075 hours remaining, 208.605469 MB of memory in use. ENERGY: 9869000 599.9491 1769.0548 1687.8460 101.3546 -212254.4919 18145.6403 0.0000 0.0000 34337.6156 -155613.0316 297.7936 -189950.6472 -155517.9697 299.1009 -9.3447 26.7687 562050.1608 4.7629 4.7787 PRESSURE: 9870000 -44.456 -305.172 -190.679 -305.172 140.414 189.769 -190.679 189.768 161.098 GPRESSURE: 9870000 -9.17248 -276.352 -165.26 -279.871 157.452 207.345 -296.141 160.905 217.277 PRESSAVG: 9870000 -28.5336 -34.7195 -1.25672 -34.7195 4.23178 -7.03144 -1.25672 -7.03142 23.5586 GPRESSAVG: 9870000 -28.4329 -34.8559 -1.35618 -34.4532 3.93217 -6.95326 -1.37522 -7.06599 23.6949 TIMING: 9870000 CPU: 25921.2, 0.00259337/step Wall: 25921.2, 0.00259337/step, 0.0936496 hours remaining, 208.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9870000 576.4364 1759.0786 1746.5315 98.0680 -212478.9418 18385.2378 0.0000 0.0000 34401.6308 -155511.9586 298.3488 -189913.5894 -155419.7732 298.9431 85.6850 121.8521 561568.3028 -0.2477 -0.2686 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9870000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9870000 WRITING COORDINATES TO RESTART FILE AT STEP 9870000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9870000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9871000 -48.4474 -17.7255 69.2022 -17.7255 -67.5537 64.1502 69.2016 64.1505 96.906 GPRESSURE: 9871000 18.3543 26.5695 89.8474 -95.3045 -78.7447 73.5557 8.34376 150.411 139.387 PRESSAVG: 9871000 2.31048 -35.7552 -11.7083 -35.7552 0.904275 -18.0483 -11.7083 -18.0483 -12.4749 GPRESSAVG: 9871000 2.18316 -35.9824 -11.6187 -35.6209 1.25363 -17.9769 -11.6511 -18.2309 -12.5213 TIMING: 9871000 CPU: 25923.9, 0.00265382/step Wall: 25923.9, 0.00265382/step, 0.0950952 hours remaining, 208.675781 MB of memory in use. ENERGY: 9871000 618.6611 1766.9039 1715.9161 110.7867 -212168.1047 18218.6961 0.0000 0.0000 34539.5573 -155197.5836 299.5450 -189737.1409 -155103.1945 299.3065 -6.3650 26.3323 560943.5484 -3.0867 -3.0282 PRESSURE: 9872000 298.514 38.5085 39.6469 38.5095 152.392 42.3028 39.6466 42.303 0.27508 GPRESSURE: 9872000 367.362 -18.8211 75.7579 15.6393 140.985 61.302 -2.50325 96.8239 48.5059 PRESSAVG: 9872000 -10.359 13.4734 8.34436 13.4734 18.7276 -7.70862 8.34435 -7.70864 7.55389 GPRESSAVG: 9872000 -10.3503 13.6103 8.13989 13.5165 18.9023 -7.83324 8.34108 -7.25649 7.85939 TIMING: 9872000 CPU: 25926.5, 0.00258073/step Wall: 25926.5, 0.00258073/step, 0.0917593 hours remaining, 208.675781 MB of memory in use. ENERGY: 9872000 647.5779 1782.8609 1729.5008 101.2875 -212634.4078 18482.5985 0.0000 0.0000 34808.5289 -155082.0533 301.8776 -189890.5821 -154987.9815 299.4758 150.3936 185.6173 560377.4427 5.3075 5.4704 LDB: ============= START OF LOAD BALANCING ============== 25930.4 LDB: ============== END OF LOAD BALANCING =============== 25930.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25930.4 LDB: ============= START OF LOAD BALANCING ============== 25930.7 LDB: Largest compute 5839 load 0.022193 is 18.5% of average load 0.119739 LDB: Average compute 0.001334 is 1.1% of average load 0.119739 LDB: TIME 25930.7 LOAD: AVG 0.119739 MAX 0.160665 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.863 MB LDB: TIME 25930.7 LOAD: AVG 0.119739 MAX 0.160665 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.066 MB LDB: TIME 25930.7 LOAD: AVG 0.119739 MAX 0.160665 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.066 MB LDB: ============== END OF LOAD BALANCING =============== 25930.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25930.7 PRESSURE: 9873000 -81.6173 8.93701 -210.677 8.93726 -352.469 -18.7197 -210.675 -18.7206 -312.218 GPRESSURE: 9873000 -3.0986 -3.91695 -156.055 14.3182 -315.378 16.1973 -245.558 -56.4633 -322.85 PRESSAVG: 9873000 -7.76067 -1.68044 8.68931 -1.68046 19.0496 -3.00876 8.6893 -3.00878 -12.0973 GPRESSAVG: 9873000 -7.33491 -1.62849 9.19388 -1.51935 18.751 -2.77933 8.28113 -2.75167 -12.284 TIMING: 9873000 CPU: 25929.1, 0.00260335/step Wall: 25929.1, 0.00260335/step, 0.0918404 hours remaining, 208.664062 MB of memory in use. ENERGY: 9873000 606.6760 1797.6098 1729.4417 92.5764 -211715.2957 17875.3188 0.0000 0.0000 34406.5116 -155207.1614 298.3911 -189613.6730 -155114.3350 299.6927 -248.7680 -213.7757 563398.4467 -0.2695 -0.2893 PRESSURE: 9874000 -505.235 -16.5648 -34.3676 -16.5643 -265.957 121.033 -34.3677 121.034 -287.71 GPRESSURE: 9874000 -423.573 72.9608 -40.9144 -12.3872 -275.99 86.7876 -14.2544 166.925 -252.852 PRESSAVG: 9874000 -2.50605 -3.531 -11.9851 -3.53101 -7.31901 36.2252 -11.9851 36.2253 3.02928 GPRESSAVG: 9874000 -2.56648 -3.15405 -11.6519 -3.82031 -7.47321 36.2725 -11.7658 35.8159 3.28561 TIMING: 9874000 CPU: 25931.7, 0.00259782/step Wall: 25931.7, 0.00259782/step, 0.0909237 hours remaining, 208.753906 MB of memory in use. ENERGY: 9874000 656.9383 1793.7754 1735.6096 98.1690 -211893.8117 17880.9107 0.0000 0.0000 34542.8777 -155185.5310 299.5737 -189728.4087 -155095.3682 299.2698 -352.9673 -317.4717 562074.8995 -2.2653 -2.2514 PRESSURE: 9875000 -85.8382 67.1886 171.168 67.1903 -11.7438 119.963 171.168 119.963 82.4308 GPRESSURE: 9875000 -83.0186 56.6827 66.9948 49.0605 90.6442 132.125 164.511 88.9777 82.3272 PRESSAVG: 9875000 -31.4968 -6.11097 -10.204 -6.11098 41.4393 27.2476 -10.2039 27.2476 -1.20508 GPRESSAVG: 9875000 -31.6889 -5.95247 -10.6181 -6.07565 41.7204 26.9691 -10.0229 27.6266 -0.941547 TIMING: 9875000 CPU: 25934.3, 0.00257977/step Wall: 25934.3, 0.00257977/step, 0.0895752 hours remaining, 208.957031 MB of memory in use. ENERGY: 9875000 600.0703 1812.0203 1716.5062 98.7924 -212428.0427 18405.9369 0.0000 0.0000 34567.1306 -155227.5859 299.7841 -189794.7166 -155142.9523 299.9968 -5.0504 29.9843 561438.5734 2.9125 3.0300 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9875000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9875000 WRITING COORDINATES TO RESTART FILE AT STEP 9875000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9875000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9876000 77.9738 154.212 34.9752 154.212 -121.341 -113.783 34.9753 -113.782 -35.1969 GPRESSURE: 9876000 93.4162 141.627 41.1626 170.321 -64.8792 -41.9308 53.365 -85.1088 -30.6103 PRESSAVG: 9876000 7.50269 -11.6164 -10.4506 -11.6164 -3.24864 12.3735 -10.4506 12.3736 -4.44767 GPRESSAVG: 9876000 7.80441 -11.8549 -10.1831 -11.2044 -3.19027 12.5661 -10.4806 12.5618 -4.6628 TIMING: 9876000 CPU: 25936.9, 0.00268039/step Wall: 25936.9, 0.00268039/step, 0.0923247 hours remaining, 208.957031 MB of memory in use. ENERGY: 9876000 597.7655 1767.7039 1696.1628 108.5738 -212230.4309 18130.1436 0.0000 0.0000 34728.3834 -155201.6978 301.1826 -189930.0812 -155104.4958 299.3146 -26.1880 -0.6911 561760.9230 -0.0645 -0.0162 LDB: ============= START OF LOAD BALANCING ============== 25940.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 25940.9 LDB: =============== DONE WITH MIGRATION ================ 25940.9 LDB: ============= START OF LOAD BALANCING ============== 25941.1 LDB: Largest compute 5839 load 0.023715 is 19.8% of average load 0.119776 LDB: Average compute 0.001332 is 1.1% of average load 0.119776 LDB: TIME 25941.1 LOAD: AVG 0.119776 MAX 0.16176 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.422 MB LDB: TIME 25941.1 LOAD: AVG 0.119776 MAX 0.16176 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.422 MB LDB: TIME 25941.1 LOAD: AVG 0.119776 MAX 0.16176 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.422 MB LDB: ============== END OF LOAD BALANCING =============== 25941.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25941.2 PRESSURE: 9877000 -181.981 -64.8545 26.1544 -64.8537 -87.7687 50.6583 26.1558 50.6564 -73.5371 GPRESSURE: 9877000 -109.784 -77.2626 -0.246889 -36.1378 -79.319 96.0378 61.6145 71.2029 -61.4226 PRESSAVG: 9877000 25.9685 25.9032 -0.388569 25.9032 -0.190911 0.0864818 -0.388575 0.0864644 -21.742 GPRESSAVG: 9877000 25.7967 25.7872 -0.476066 25.9341 -0.0574366 0.178168 -0.434267 -0.163332 -21.7478 TIMING: 9877000 CPU: 25939.6, 0.00261157/step Wall: 25939.6, 0.00261157/step, 0.0892286 hours remaining, 207.066406 MB of memory in use. ENERGY: 9877000 612.1789 1798.8225 1735.2185 101.6868 -212189.4706 18063.3959 0.0000 0.0000 34596.3890 -155281.7790 300.0378 -189878.1680 -155190.0726 299.2402 -114.4290 -83.5085 561335.9515 1.3452 1.3305 PRESSURE: 9878000 10.7287 -102.832 -44.0998 -102.833 270.283 -89.963 -44.1003 -89.965 52.7586 GPRESSURE: 9878000 112.296 -106.923 -34.2608 -129.283 277.835 -91.9603 10.4738 -115.572 39.4243 PRESSAVG: 9878000 15.7363 -9.0981 -31.9965 -9.09809 -44.4761 -7.4199 -31.9964 -7.41987 24.988 GPRESSAVG: 9878000 16.0081 -8.755 -31.7452 -8.96861 -44.9906 -7.87556 -32.4778 -7.46971 25.3705 TIMING: 9878000 CPU: 25942.1, 0.00258794/step Wall: 25942.1, 0.00258794/step, 0.0877023 hours remaining, 207.085938 MB of memory in use. ENERGY: 9878000 558.3359 1825.4434 1721.5293 94.6827 -212438.2544 18349.9386 0.0000 0.0000 34529.0812 -155359.2432 299.4541 -189888.3244 -155267.5945 299.7202 111.2569 143.1851 560620.7132 -1.2506 -1.2040 PRESSURE: 9879000 27.123 -61.6189 137.959 -61.6185 205.137 -54.9732 137.959 -54.9733 216.937 GPRESSURE: 9879000 77.6768 -0.613128 216.309 -56.6727 188.525 11.8966 133.197 -50.9461 266.645 PRESSAVG: 9879000 -27.1496 32.7854 0.660505 32.7854 -7.42277 3.29208 0.66054 3.29207 42.9063 GPRESSAVG: 9879000 -27.604 33.0291 0.860636 32.3754 -7.20166 3.12604 0.982253 3.42451 42.8391 TIMING: 9879000 CPU: 25944.7, 0.00259075/step Wall: 25944.7, 0.00259075/step, 0.0870779 hours remaining, 207.085938 MB of memory in use. ENERGY: 9879000 615.3477 1728.6660 1709.3111 97.9475 -212794.4027 18542.1660 0.0000 0.0000 34483.4553 -155617.5091 299.0584 -190100.9644 -155529.2912 298.8468 149.7323 177.6158 560308.0662 2.7780 2.6778 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9880000 WRITING COORDINATES TO RESTART FILE AT STEP 9880000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9880000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9880000 104.951 -160.513 -70.3347 -160.512 14.7126 124.134 -70.3355 124.136 2.60265 GPRESSURE: 9880000 122.098 -209.518 -97.8525 -119.956 28.5814 58.6046 10.233 77.7313 65.4282 PRESSAVG: 9880000 -21.8106 19.4718 17.5328 19.4718 -4.37969 -0.60438 17.5328 -0.604319 38.1929 GPRESSAVG: 9880000 -21.8193 19.206 17.0404 20.2713 -4.48245 -0.0820394 17.8183 -0.687683 37.8801 TIMING: 9880000 CPU: 25947.3, 0.00259666/step Wall: 25947.3, 0.00259666/step, 0.0865552 hours remaining, 207.226562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9880000 608.7653 1776.5907 1695.1496 96.8916 -212571.3248 18441.8047 0.0000 0.0000 34313.7448 -155638.3781 297.5866 -189952.1229 -155547.5482 298.6782 40.7553 72.0358 562485.1312 4.0009 3.8594 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9880000 LDB: ============= START OF LOAD BALANCING ============== 25951.3 LDB: ============== END OF LOAD BALANCING =============== 25951.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25951.3 LDB: ============= START OF LOAD BALANCING ============== 25951.5 LDB: Largest compute 5839 load 0.023466 is 19.6% of average load 0.119799 LDB: Average compute 0.001334 is 1.1% of average load 0.119799 LDB: TIME 25951.5 LOAD: AVG 0.119799 MAX 0.160471 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.418 MB LDB: TIME 25951.5 LOAD: AVG 0.119799 MAX 0.160471 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.488 MB LDB: TIME 25951.5 LOAD: AVG 0.119799 MAX 0.160471 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.488 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25951.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25951.5 PRESSURE: 9881000 50.5128 10.7057 -176.939 10.7053 -108.921 -59.7982 -176.94 -59.7997 87.4393 GPRESSURE: 9881000 54.7664 5.47391 -239.787 -17.4192 -33.1253 -28.3613 -160.153 -116.37 107.885 PRESSAVG: 9881000 34.5294 27.0007 7.88282 27.0007 -29.0486 1.26351 7.88281 1.2635 -22.6462 GPRESSAVG: 9881000 34.7175 27.0635 7.64575 26.6773 -29.1674 1.15792 8.01353 1.22772 -22.6944 TIMING: 9881000 CPU: 25949.9, 0.00259631/step Wall: 25949.9, 0.00259631/step, 0.0858226 hours remaining, 208.562500 MB of memory in use. ENERGY: 9881000 590.1014 1789.0731 1743.3625 94.3443 -212304.8536 18205.9025 0.0000 0.0000 34626.8740 -155255.1958 300.3022 -189882.0698 -155165.8604 298.7732 9.6771 43.1754 561354.8692 -5.7218 -5.7147 PRESSURE: 9882000 88.3321 22.9123 26.1963 22.9126 -54.8372 47.6562 26.1962 47.6567 67.4207 GPRESSURE: 9882000 72.9467 17.0262 12.8348 53.5687 -3.20501 65.3798 50.1591 68.835 130.636 PRESSAVG: 9882000 10.7841 -3.70225 -22.0627 -3.70227 4.96267 25.1296 -22.0627 25.1296 -10.0459 GPRESSAVG: 9882000 10.4121 -3.93733 -21.6761 -3.53051 5.02245 25.2805 -22.3958 25.2294 -10.024 TIMING: 9882000 CPU: 25952.5, 0.00259204/step Wall: 25952.5, 0.00259204/step, 0.0849614 hours remaining, 208.964844 MB of memory in use. ENERGY: 9882000 618.9161 1777.0826 1733.7648 110.5143 -212204.8569 18300.4222 0.0000 0.0000 34649.4067 -155014.7503 300.4976 -189664.1569 -154917.9018 300.1872 33.6385 66.7925 561928.6484 1.9003 1.8035 PRESSURE: 9883000 -367.796 -183.436 -90.8071 -183.435 -120.39 -60.5487 -90.8064 -60.5502 69.2249 GPRESSURE: 9883000 -269.681 -220.444 -99.1693 -182.13 -60.009 -18.7944 -115.782 -14.5954 11.6235 PRESSAVG: 9883000 3.81337 -21.1166 -28.8841 -21.1166 -1.25084 -12.8331 -28.8841 -12.8331 -5.98009 GPRESSAVG: 9883000 3.86232 -21.1909 -29.2358 -21.2467 -1.46871 -13.0272 -28.6257 -13.1601 -6.01345 TIMING: 9883000 CPU: 25955.1, 0.00259012/step Wall: 25955.1, 0.00259012/step, 0.0841788 hours remaining, 208.964844 MB of memory in use. ENERGY: 9883000 630.2571 1778.5269 1730.8753 112.6812 -212114.9149 18091.2550 0.0000 0.0000 34387.1229 -155384.1965 298.2230 -189771.3194 -155288.2247 299.7602 -139.6536 -106.0221 561955.2164 -1.1392 -1.2066 PRESSURE: 9884000 -134.802 -119.149 12.315 -119.148 172.009 103.738 12.3149 103.738 -103.546 GPRESSURE: 9884000 -77.0329 -126.62 14.6741 -137.673 147.316 146.236 -25.9331 75.532 -41.9881 PRESSAVG: 9884000 -1.13196 24.5229 30.4592 24.5229 6.99262 -14.4889 30.4592 -14.4888 -20.2762 GPRESSAVG: 9884000 -1.27445 25.0619 30.6008 24.1128 7.08881 -14.3755 30.3523 -14.342 -20.4792 TIMING: 9884000 CPU: 25957.7, 0.00258195/step Wall: 25957.7, 0.00258195/step, 0.0831962 hours remaining, 208.964844 MB of memory in use. ENERGY: 9884000 576.3515 1727.6303 1715.1190 110.4846 -212830.0939 18358.4822 0.0000 0.0000 34565.4670 -155776.5592 299.7697 -190342.0263 -155682.1063 298.5254 -22.1128 9.4318 562091.8697 -4.8052 -4.8883 LDB: ============= START OF LOAD BALANCING ============== 25961.6 LDB: ============== END OF LOAD BALANCING =============== 25961.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25961.6 LDB: ============= START OF LOAD BALANCING ============== 25961.9 LDB: Largest compute 5839 load 0.023141 is 19.3% of average load 0.119756 LDB: Average compute 0.001337 is 1.1% of average load 0.119756 LDB: TIME 25961.9 LOAD: AVG 0.119756 MAX 0.162295 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.984 MB LDB: TIME 25961.9 LOAD: AVG 0.119756 MAX 0.162295 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.059 MB LDB: TIME 25961.9 LOAD: AVG 0.119756 MAX 0.162295 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.059 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25961.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25961.9 PRESSURE: 9885000 -167.844 -124.182 115.417 -124.183 -163.322 6.60345 115.417 6.6029 -373.968 GPRESSURE: 9885000 -156.284 -132.541 86.3817 -156.452 -129.162 -23.826 142.722 93.6184 -321.433 PRESSAVG: 9885000 30.0237 -2.1014 4.8017 -2.10142 -13.8614 15.0248 4.8017 15.0249 -4.17787 GPRESSAVG: 9885000 29.8584 -2.73329 4.47284 -1.67936 -13.5783 14.9724 5.23314 15.1208 -4.36679 TIMING: 9885000 CPU: 25960.3, 0.00260656/step Wall: 25960.3, 0.00260656/step, 0.083265 hours remaining, 208.859375 MB of memory in use. ENERGY: 9885000 627.5286 1766.0115 1730.2485 102.2151 -211895.6224 17933.2721 0.0000 0.0000 34565.0985 -155171.2480 299.7665 -189736.3465 -155075.7793 298.7569 -235.0448 -202.2930 565147.1617 3.9948 3.9711 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9885000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9885000 WRITING COORDINATES TO RESTART FILE AT STEP 9885000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9885000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9886000 -114.358 -128.086 -141.925 -128.086 -15.0381 -111.779 -141.925 -111.778 -9.90679 GPRESSURE: 9886000 -51.9474 -142.994 -142.468 -147.654 -75.9548 -10.652 -142.36 -121.582 78.5081 PRESSAVG: 9886000 29.4398 10.2247 -3.35624 10.2247 -11.5699 6.11472 -3.35625 6.11474 -4.08063 GPRESSAVG: 9886000 29.5982 10.4183 -3.06475 10.5726 -11.8274 5.91311 -3.61847 6.24603 -3.86303 TIMING: 9886000 CPU: 25962.9, 0.00260813/step Wall: 25962.9, 0.00260813/step, 0.0825909 hours remaining, 209.062500 MB of memory in use. ENERGY: 9886000 613.2933 1805.6147 1717.5716 95.8640 -211913.7212 18063.4328 0.0000 0.0000 34426.3745 -155191.5704 298.5634 -189617.9449 -155102.3491 299.7984 -46.4342 -16.4647 562907.5543 4.5964 4.6359 PRESSURE: 9887000 126.441 55.4941 -179.286 55.494 -321.336 88.1603 -179.284 88.1589 36.0085 GPRESSURE: 9887000 99.9765 127.247 -155.312 1.09035 -198.814 71.5838 -129.718 168.363 38.0929 PRESSAVG: 9887000 21.3196 -14.9121 -40.1336 -14.9121 -0.884948 29.4105 -40.1336 29.4105 -16.1635 GPRESSAVG: 9887000 20.9491 -14.9951 -40.1458 -15.1884 -0.638957 29.1842 -40.1136 28.7312 -16.1715 TIMING: 9887000 CPU: 25965.5, 0.0025862/step Wall: 25965.5, 0.0025862/step, 0.0811781 hours remaining, 209.062500 MB of memory in use. ENERGY: 9887000 656.3332 1761.8230 1712.8256 100.5611 -212139.4607 18181.8491 0.0000 0.0000 34624.7982 -155101.2704 300.2842 -189726.0686 -155006.3086 299.6884 -52.9621 -20.2481 563991.1615 1.4237 1.3795 PRESSURE: 9888000 -31.4697 96.8067 28.4171 96.8081 37.1735 -67.0308 28.4168 -67.0298 10.1027 GPRESSURE: 9888000 0.496638 48.0522 47.8458 147.361 35.7213 -60.6405 120.196 -112.546 63.9174 PRESSAVG: 9888000 27.6069 -0.988817 -16.8434 -0.988832 -4.84824 16.1048 -16.8434 16.1047 -8.29322 GPRESSAVG: 9888000 27.9129 -0.755569 -17.2472 -1.17364 -4.91856 16.784 -16.7481 16.1132 -8.49722 TIMING: 9888000 CPU: 25968.1, 0.0025816/step Wall: 25968.1, 0.0025816/step, 0.0803165 hours remaining, 209.062500 MB of memory in use. ENERGY: 9888000 600.3138 1787.2126 1732.2703 108.3298 -212328.4897 18178.7370 0.0000 0.0000 34596.5700 -155325.0563 300.0394 -189921.6263 -155233.3442 299.9831 5.2688 33.3785 561006.3301 4.8218 4.8324 LDB: ============= START OF LOAD BALANCING ============== 25972 LDB: ============== END OF LOAD BALANCING =============== 25972 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25972 LDB: ============= START OF LOAD BALANCING ============== 25972.3 LDB: Largest compute 5839 load 0.023027 is 19.2% of average load 0.119766 LDB: Average compute 0.001335 is 1.1% of average load 0.119766 LDB: TIME 25972.3 LOAD: AVG 0.119766 MAX 0.161287 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.402 MB LDB: TIME 25972.3 LOAD: AVG 0.119766 MAX 0.161287 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.402 MB LDB: TIME 25972.3 LOAD: AVG 0.119766 MAX 0.161287 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.402 MB LDB: ============== END OF LOAD BALANCING =============== 25972.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25972.3 PRESSURE: 9889000 -56.6704 -32.3263 37.5469 -32.3265 122.844 -160.402 37.5466 -160.402 92.1746 GPRESSURE: 9889000 4.9822 -70.9714 39.219 44.8864 113.494 -174.593 40.6951 -128.972 141.972 PRESSAVG: 9889000 6.4258 23.5766 -9.34461 23.5767 13.8198 -30.2143 -9.3446 -30.2142 -11.4057 GPRESSAVG: 9889000 6.51555 23.3415 -8.86089 23.4771 14.0461 -30.9023 -10.0749 -29.3646 -11.6611 TIMING: 9889000 CPU: 25970.7, 0.00259884/step Wall: 25970.7, 0.00259884/step, 0.0801309 hours remaining, 207.382812 MB of memory in use. ENERGY: 9889000 601.9769 1797.9735 1689.6258 88.8352 -212586.3941 18519.6823 0.0000 0.0000 34698.8321 -155189.4683 300.9263 -189888.3005 -155090.5205 299.7383 52.7826 86.8161 561491.1568 2.9466 2.9668 PRESSURE: 9890000 64.6565 -200.095 157.461 -200.095 307.835 -245.553 157.461 -245.552 -153.984 GPRESSURE: 9890000 80.6602 -130.147 119.088 -180.228 298.798 -180.376 152.8 -255.748 -87.4152 PRESSAVG: 9890000 -8.98791 11.291 16.5097 11.291 20.6754 -0.978178 16.5097 -0.978184 -3.5822 GPRESSAVG: 9890000 -9.0203 11.0345 15.9387 11.6512 20.3314 -0.504971 17.0836 -1.68938 -3.21535 TIMING: 9890000 CPU: 25973.3, 0.00258327/step Wall: 25973.3, 0.00258327/step, 0.0789334 hours remaining, 207.453125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9890000 587.0521 1802.5573 1700.1402 108.1995 -212264.6673 18432.8904 0.0000 0.0000 34581.5937 -155052.2341 299.9095 -189633.8278 -154961.4209 299.7101 72.8360 97.3477 563158.2437 2.7018 2.6986 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9890000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9890000 WRITING COORDINATES TO RESTART FILE AT STEP 9890000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9890000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9891000 208.909 39.3441 -115.463 39.3436 -236.948 89.4191 -115.462 89.4201 -162.998 GPRESSURE: 9891000 225.057 6.39398 -29.2204 75.7253 -212.001 116.443 -182.271 44.5884 -106.126 PRESSAVG: 9891000 -21.2756 16.5478 -0.0877107 16.5478 -1.43186 -15.5269 -0.0877294 -15.5269 38.8576 GPRESSAVG: 9891000 -21.5813 16.341 0.0348548 16.4508 -1.4118 -15.8443 0.276524 -15.8049 38.9637 TIMING: 9891000 CPU: 25975.9, 0.00265923/step Wall: 25975.9, 0.00265923/step, 0.0805154 hours remaining, 207.453125 MB of memory in use. ENERGY: 9891000 632.1406 1819.3651 1742.4457 95.2978 -211004.6608 17781.1202 0.0000 0.0000 34428.9517 -154505.3396 298.5857 -188934.2914 -154410.5720 300.5829 -63.6788 -31.0235 563221.7617 5.3834 5.3235 PRESSURE: 9892000 229.175 108.157 21.9675 108.156 -187.814 -139.656 21.9674 -139.656 -172.957 GPRESSURE: 9892000 239.925 148.537 63.4977 74.769 -176.847 -247.028 -15.424 -81.6087 -81.9207 PRESSAVG: 9892000 11.4761 -5.07762 -5.16773 -5.07759 12.2345 -6.81818 -5.16773 -6.81816 -17.0439 GPRESSAVG: 9892000 11.5719 -4.89013 -5.30047 -5.34509 12.2885 -6.99865 -5.18906 -6.67228 -17.2929 TIMING: 9892000 CPU: 25978.5, 0.00258246/step Wall: 25978.5, 0.00258246/step, 0.0774739 hours remaining, 207.453125 MB of memory in use. ENERGY: 9892000 606.4268 1808.0497 1740.5897 94.1949 -211616.4643 17976.8696 0.0000 0.0000 34559.5220 -154830.8115 299.7181 -189390.3335 -154730.8780 300.6248 -43.8653 -6.2807 561996.0291 2.2222 2.1892 LDB: ============= START OF LOAD BALANCING ============== 25982.4 LDB: ============== END OF LOAD BALANCING =============== 25982.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25982.4 LDB: ============= START OF LOAD BALANCING ============== 25982.7 LDB: Largest compute 5829 load 0.022277 is 18.6% of average load 0.119713 LDB: Average compute 0.001335 is 1.1% of average load 0.119713 LDB: TIME 25982.7 LOAD: AVG 0.119713 MAX 0.160954 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.418 MB LDB: TIME 25982.7 LOAD: AVG 0.119713 MAX 0.160954 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.418 MB LDB: TIME 25982.7 LOAD: AVG 0.119713 MAX 0.160954 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.418 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 25982.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25982.7 PRESSURE: 9893000 22.6439 -24.0916 -62.2852 -24.0911 -117.046 24.1835 -62.2843 24.1828 233.239 GPRESSURE: 9893000 35.1836 3.90256 -49.4867 -17.2242 -40.7888 66.4006 -150.935 -15.6709 252.031 PRESSAVG: 9893000 21.3643 -8.27462 -41.1058 -8.27464 -16.6639 8.07978 -41.1058 8.0798 3.19278 GPRESSAVG: 9893000 21.2089 -8.23167 -41.1806 -8.09881 -16.4149 8.38901 -41.0241 7.80848 3.23896 TIMING: 9893000 CPU: 25981.1, 0.00259885/step Wall: 25981.1, 0.00259885/step, 0.0772435 hours remaining, 208.605469 MB of memory in use. ENERGY: 9893000 618.1583 1851.7521 1727.0566 102.2254 -212131.7622 18317.1903 0.0000 0.0000 34430.8754 -155084.5041 298.6024 -189515.3795 -154986.8698 301.0106 46.2790 82.1418 560843.7111 2.6310 2.6777 PRESSURE: 9894000 -143.296 13.032 -73.8416 13.0324 -136.494 -156.191 -73.8413 -156.192 -129.356 GPRESSURE: 9894000 -120.962 -34.4448 -28.1328 39.7362 -114.566 -176.244 -90.4938 -181.742 -71.7515 PRESSAVG: 9894000 22.562 18.6152 -9.48201 18.6153 -12.7685 -11.7156 -9.48202 -11.7156 -10.8603 GPRESSAVG: 9894000 22.6574 18.5727 -9.11853 18.7414 -12.8392 -11.4595 -9.43791 -11.6847 -11.072 TIMING: 9894000 CPU: 25983.7, 0.00258919/step Wall: 25983.7, 0.00258919/step, 0.0762372 hours remaining, 208.808594 MB of memory in use. ENERGY: 9894000 617.0625 1807.0828 1698.7822 111.9684 -211480.1337 17853.4072 0.0000 0.0000 34301.7254 -155090.1051 297.4824 -189391.8305 -154999.6133 299.7195 -136.3820 -102.4267 561583.4489 -0.3556 -0.4179 PRESSURE: 9895000 188.527 -92.8728 114.248 -92.8723 345.386 23.4463 114.249 23.4479 -57.9961 GPRESSURE: 9895000 247.931 -162.28 153.944 -2.44089 334.416 -15.5628 108.16 90.3786 -8.35372 PRESSAVG: 9895000 33.0434 34.4632 3.66437 34.4632 5.53324 -4.10619 3.66432 -4.10616 -14.7751 GPRESSAVG: 9895000 33.1586 34.5458 3.9708 34.0441 5.1605 -4.60077 3.41058 -3.69823 -14.7627 TIMING: 9895000 CPU: 25986.3, 0.0025968/step Wall: 25986.3, 0.0025968/step, 0.07574 hours remaining, 208.808594 MB of memory in use. ENERGY: 9895000 625.3734 1785.4432 1709.8680 99.0790 -212618.3930 18596.2370 0.0000 0.0000 34422.5910 -155379.8013 298.5306 -189802.3923 -155281.3249 299.9128 158.6393 191.3311 561212.3963 7.9339 7.8521 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9895000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9895000 WRITING COORDINATES TO RESTART FILE AT STEP 9895000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9895000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9896000 -11.4383 45.7567 101.465 45.7566 19.3923 -29.0532 101.465 -29.053 -320.198 GPRESSURE: 9896000 -51.3681 60.3415 103.036 102.082 57.505 22.1163 88.075 22.7716 -216.888 PRESSAVG: 9896000 6.04208 17.2217 13.4768 17.2217 17.5282 18.7022 13.4768 18.7022 -6.54723 GPRESSAVG: 9896000 5.9036 17.5371 12.938 17.2218 17.7684 18.349 13.4045 18.7043 -6.29946 TIMING: 9896000 CPU: 25989.9, 0.003587/step Wall: 25989.9, 0.003587/step, 0.103624 hours remaining, 208.808594 MB of memory in use. ENERGY: 9896000 610.9393 1778.6580 1732.2477 102.8261 -212167.7455 18160.9775 0.0000 0.0000 34680.4041 -155101.6926 300.7664 -189782.0968 -155015.9979 299.5573 -104.0813 -70.2503 561237.3663 5.6743 5.7909 LDB: ============= START OF LOAD BALANCING ============== 25993.8 LDB: ============== END OF LOAD BALANCING =============== 25993.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25993.8 LDB: ============= START OF LOAD BALANCING ============== 25994.1 LDB: Largest compute 5839 load 0.022069 is 18.4% of average load 0.119697 LDB: Average compute 0.001338 is 1.1% of average load 0.119697 LDB: TIME 25994.1 LOAD: AVG 0.119697 MAX 0.161304 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.09 MB LDB: TIME 25994.1 LOAD: AVG 0.119697 MAX 0.161304 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.297 MB LDB: TIME 25994.1 LOAD: AVG 0.119697 MAX 0.161304 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.297 MB LDB: ============== END OF LOAD BALANCING =============== 25994.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25994.1 PRESSURE: 9897000 -61.9224 87.5245 2.74845 87.5246 -174.052 121.522 2.74892 121.522 -214.349 GPRESSURE: 9897000 -68.1761 -21.388 -11.2795 121.969 -90.175 62.9446 27.8597 124.574 -192.522 PRESSAVG: 9897000 -12.6826 39.0797 -0.629354 39.0797 17.4945 1.30225 -0.629347 1.30225 10.3776 GPRESSAVG: 9897000 -12.4579 38.5874 -0.534942 39.9408 17.3007 1.93876 -0.234914 1.03753 10.1808 TIMING: 9897000 CPU: 25992.5, 0.00260632/step Wall: 25992.5, 0.00260632/step, 0.0745697 hours remaining, 209.488281 MB of memory in use. ENERGY: 9897000 599.1388 1806.2680 1714.6921 93.5366 -211746.1309 17876.5190 0.0000 0.0000 34594.4210 -155061.5555 300.0208 -189655.9765 -154967.4364 300.1453 -150.1077 -116.9577 561997.8617 5.0632 5.0079 PRESSURE: 9898000 -63.5551 65.8898 119.116 65.8903 -46.7888 -57.1857 119.116 -57.1867 -109.51 GPRESSURE: 9898000 -58.6231 27.3039 91.8827 30.8589 -5.8115 -58.854 113.049 -25.1988 -63.4548 PRESSAVG: 9898000 -1.08336 32.6302 -3.26955 32.6302 20.0416 26.3527 -3.26956 26.3527 -12.961 GPRESSAVG: 9898000 -1.36586 32.5405 -3.28373 32.0373 20.2237 26.0288 -3.74725 26.5511 -12.9842 TIMING: 9898000 CPU: 25995.1, 0.0025869/step Wall: 25995.1, 0.0025869/step, 0.0732956 hours remaining, 209.585938 MB of memory in use. ENERGY: 9898000 652.5846 1732.1948 1716.6999 98.1531 -212447.8138 18200.6850 0.0000 0.0000 34737.0553 -155310.4411 301.2578 -190047.4964 -155211.9462 299.9064 -73.2847 -42.6298 561858.1894 1.9991 1.9579 PRESSURE: 9899000 -84.3712 79.545 135.431 79.5445 -106.229 -62.2488 135.431 -62.2498 140.622 GPRESSURE: 9899000 -26.1575 118.722 125.531 -4.45155 -109.481 -46.0573 154.584 -38.5494 178.228 PRESSAVG: 9899000 -51.1007 -44.9396 39.8426 -44.9396 7.94304 -1.10666 39.8426 -1.10665 35.4867 GPRESSAVG: 9899000 -51.0326 -44.7209 40.2118 -45.0331 7.91773 -0.717805 39.7787 -1.66807 35.5995 TIMING: 9899000 CPU: 25997.6, 0.00258449/step Wall: 25997.6, 0.00258449/step, 0.0725092 hours remaining, 209.585938 MB of memory in use. ENERGY: 9899000 585.1641 1758.4309 1753.0041 105.8353 -212616.4205 18223.8796 0.0000 0.0000 34688.1088 -155501.9978 300.8333 -190190.1065 -155407.1677 298.6677 -16.6595 14.1967 562204.7787 -2.5570 -2.5051 PRESSURE: 9900000 -22.1545 13.3381 -118.99 13.3384 86.7985 -139.597 -118.99 -139.599 -355.691 GPRESSURE: 9900000 8.02942 7.59732 -24.1411 62.0485 51.0004 -197.749 -160.844 -127.937 -245.344 PRESSAVG: 9900000 5.92282 2.20736 37.9334 2.20739 36.2608 6.16518 37.9334 6.16518 -33.6832 GPRESSAVG: 9900000 6.08723 2.41276 37.9553 1.82224 36.138 6.73555 37.8511 6.37686 -33.8477 TIMING: 9900000 CPU: 26000.2, 0.00258728/step Wall: 26000.2, 0.00258728/step, 0.0718689 hours remaining, 209.585938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9900000 579.5393 1722.1377 1733.2948 96.7009 -212370.4935 18201.7426 0.0000 0.0000 34679.5611 -155357.5170 300.7591 -190037.0781 -155258.0343 299.6131 -97.0157 -62.1048 561958.1280 2.8335 2.7925 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9900000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9900000 WRITING COORDINATES TO RESTART FILE AT STEP 9900000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9900000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 26004.2 LDB: ============== END OF LOAD BALANCING =============== 26004.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26004.2 LDB: ============= START OF LOAD BALANCING ============== 26004.4 LDB: Largest compute 5829 load 0.022443 is 18.8% of average load 0.119680 LDB: Average compute 0.001338 is 1.1% of average load 0.119680 LDB: TIME 26004.4 LOAD: AVG 0.11968 MAX 0.16309 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.145 MB LDB: TIME 26004.4 LOAD: AVG 0.11968 MAX 0.16309 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.348 MB LDB: TIME 26004.4 LOAD: AVG 0.11968 MAX 0.16309 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.348 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 26004.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26004.5 PRESSURE: 9901000 -104.154 220.331 42.096 220.332 -101.436 136.908 42.0949 136.907 -34.0825 GPRESSURE: 9901000 -85.6231 207.439 77.151 246.262 -73.1277 86.3383 51.6474 124.381 22.7172 PRESSAVG: 9901000 -41.6825 4.9761 22.3401 4.9761 10.9831 -23.201 22.3402 -23.201 36.2624 GPRESSAVG: 9901000 -41.5634 4.76558 21.4801 4.94662 11.0207 -24.1495 22.6429 -23.3097 36.0781 TIMING: 9901000 CPU: 26002.9, 0.00261901/step Wall: 26002.9, 0.00261901/step, 0.0720228 hours remaining, 208.152344 MB of memory in use. ENERGY: 9901000 584.7169 1738.7030 1746.1328 106.6716 -212438.1439 18088.5130 0.0000 0.0000 34521.6319 -155651.7747 299.3895 -190173.4066 -155556.9134 298.9753 -79.8908 -45.3445 560731.1203 1.8543 1.8451 PRESSURE: 9902000 -120.074 -97.6479 -67.8687 -97.649 -391.453 -75.4451 -67.8673 -75.4452 -159.8 GPRESSURE: 9902000 -29.1769 -75.5683 28.7834 -97.2489 -361.938 -53.8639 -90.1134 -118.13 -174.566 PRESSAVG: 9902000 -0.329706 9.03054 11.0388 9.03054 -1.87492 -8.5137 11.0388 -8.5137 0.0802635 GPRESSAVG: 9902000 -0.73781 9.0444 11.8666 9.02646 -1.99569 -8.91909 10.8508 -7.99442 0.307919 TIMING: 9902000 CPU: 26005.4, 0.00258475/step Wall: 26005.4, 0.00258475/step, 0.0703626 hours remaining, 208.152344 MB of memory in use. ENERGY: 9902000 606.8795 1788.9211 1743.1008 108.7554 -212069.1905 17841.7549 0.0000 0.0000 34438.1955 -155541.5833 298.6659 -189979.7788 -155453.6888 298.9289 -223.7756 -188.5605 560866.4446 -0.7081 -0.8085 PRESSURE: 9903000 185.7 36.1694 -4.31173 36.1696 -13.3299 -207.317 -4.312 -207.317 61.2502 GPRESSURE: 9903000 162.091 31.1371 68.123 -6.3047 51.8852 -247.332 10.391 -187.589 109.198 PRESSAVG: 9903000 -2.87809 -13.1384 -29.4925 -13.1384 32.3084 8.65793 -29.4925 8.65795 -31.2691 GPRESSAVG: 9903000 -2.83304 -13.3295 -29.5532 -12.7361 32.5123 8.69987 -29.631 8.89261 -31.5459 TIMING: 9903000 CPU: 26008, 0.00257734/step Wall: 26008, 0.00257734/step, 0.0694449 hours remaining, 208.152344 MB of memory in use. ENERGY: 9903000 591.7023 1846.3033 1746.7391 105.7107 -212634.2291 18405.9415 0.0000 0.0000 34554.5393 -155383.2928 299.6749 -189937.8322 -155289.5871 299.1368 77.8735 107.7247 561707.4025 -0.6130 -0.6222 PRESSURE: 9904000 -163.209 -52.6182 65.3377 -52.6188 -266.302 -67.4285 65.3367 -67.428 73.7466 GPRESSURE: 9904000 -92.482 -32.0618 114.931 -20.7748 -213.55 -148.505 59.5016 -38.3322 48.0977 PRESSAVG: 9904000 -3.32454 4.3463 -16.0088 4.34631 -29.6452 -11.5162 -16.0088 -11.5162 9.27777 GPRESSAVG: 9904000 -3.31971 4.45284 -16.2515 4.08884 -29.8221 -11.3231 -16.1477 -11.6685 9.24599 TIMING: 9904000 CPU: 26010.6, 0.00258027/step Wall: 26010.6, 0.00258027/step, 0.0688072 hours remaining, 208.152344 MB of memory in use. ENERGY: 9904000 611.7554 1798.9668 1730.4048 98.7601 -212271.9052 18181.1945 0.0000 0.0000 34591.3405 -155259.4831 299.9940 -189850.8236 -155160.8953 299.2368 -118.5881 -85.9780 562901.4225 -7.8973 -7.9653 LDB: ============= START OF LOAD BALANCING ============== 26014.5 LDB: ============== END OF LOAD BALANCING =============== 26014.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26014.5 LDB: ============= START OF LOAD BALANCING ============== 26014.8 LDB: Largest compute 5830 load 0.022062 is 18.4% of average load 0.119607 LDB: Average compute 0.001345 is 1.1% of average load 0.119607 LDB: TIME 26014.8 LOAD: AVG 0.119607 MAX 0.162853 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.367 MB LDB: TIME 26014.8 LOAD: AVG 0.119607 MAX 0.162853 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.367 MB LDB: TIME 26014.8 LOAD: AVG 0.119607 MAX 0.162853 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.367 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 26014.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26014.8 PRESSURE: 9905000 31.4145 143.854 24.7719 143.853 -77.8621 4.40737 24.7708 4.4085 -228.234 GPRESSURE: 9905000 44.64 86.5457 -17.752 141.462 -51.2411 -68.2629 -14.6415 -6.59907 -171.774 PRESSAVG: 9905000 28.5038 -18.9164 33.7259 -18.9165 -14.5389 23.7933 33.7259 23.7933 -14.1153 GPRESSAVG: 9905000 28.4723 -18.7872 34.0602 -19.0135 -14.4983 24.0229 33.635 23.3796 -13.961 TIMING: 9905000 CPU: 26013.2, 0.00260133/step Wall: 26013.2, 0.00260133/step, 0.0686462 hours remaining, 209.105469 MB of memory in use. ENERGY: 9905000 615.5203 1812.4743 1756.1179 107.8029 -212320.1031 18150.1744 0.0000 0.0000 34379.9066 -155498.1068 298.1604 -189878.0134 -155405.7628 299.1690 -91.5606 -59.4583 561768.9547 -0.0501 0.0043 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9905000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9905000 WRITING COORDINATES TO RESTART FILE AT STEP 9905000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9905000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9906000 74.6043 161.414 -32.7404 161.416 388.866 -14.0827 -32.7402 -14.0826 416.764 GPRESSURE: 9906000 151.709 197.136 -1.17974 155.18 389.005 -33.2258 -94.1531 -82.7336 443.32 PRESSAVG: 9906000 -9.49972 22.3858 14.0552 22.3858 -28.1863 -0.324897 14.0551 -0.324897 43.8132 GPRESSAVG: 9906000 -9.47269 22.5257 13.7903 22.1185 -28.1547 -0.215087 13.7376 -0.129386 43.9015 TIMING: 9906000 CPU: 26015.9, 0.00265505/step Wall: 26015.9, 0.00265505/step, 0.0693263 hours remaining, 209.433594 MB of memory in use. ENERGY: 9906000 599.3860 1791.0351 1723.4535 101.8351 -212752.1199 18725.1234 0.0000 0.0000 34485.0915 -155326.1953 299.0726 -189811.2868 -155235.0620 299.3399 293.4115 328.0111 561554.5525 2.0424 2.0914 PRESSURE: 9907000 83.0629 -116.588 16.1909 -116.588 208.27 -76.8913 16.1918 -76.8899 82.437 GPRESSURE: 9907000 129.87 -177.305 -32.2239 -89.2273 255.653 -102.898 5.46243 -3.83208 100.909 PRESSAVG: 9907000 -53.5964 8.82962 -7.49174 8.82969 40.5557 -30.0235 -7.49175 -30.0234 -1.0102 GPRESSAVG: 9907000 -53.6715 8.12374 -7.37518 9.4678 40.7897 -30.5681 -7.16136 -29.7492 -0.938647 TIMING: 9907000 CPU: 26018.4, 0.00259573/step Wall: 26018.4, 0.00259573/step, 0.0670563 hours remaining, 209.433594 MB of memory in use. ENERGY: 9907000 561.1848 1779.4807 1696.8895 102.3655 -212533.2539 18430.3881 0.0000 0.0000 34567.6290 -155395.3163 299.7884 -189962.9453 -155303.3855 299.1068 124.5900 162.1440 562009.6801 -4.6837 -4.6068 PRESSURE: 9908000 -384.205 -107.114 208.42 -107.115 -77.0882 -54.6836 208.42 -54.6864 -128.413 GPRESSURE: 9908000 -310.408 -194.468 204.959 36.863 -78.3772 -79.8635 176.354 -28.5525 -100.165 PRESSAVG: 9908000 -8.18429 -8.13325 -11.6426 -8.13332 4.0128 -13.7857 -11.6426 -13.7857 21.3467 GPRESSAVG: 9908000 -8.12371 -7.7895 -11.8066 -8.31782 4.0937 -13.4195 -11.808 -14.0356 21.3061 TIMING: 9908000 CPU: 26021, 0.00257558/step Wall: 26021, 0.00257558/step, 0.0658204 hours remaining, 209.433594 MB of memory in use. ENERGY: 9908000 562.2984 1791.8516 1723.5457 99.0937 -212140.2085 17943.9706 0.0000 0.0000 34617.4091 -155402.0394 300.2201 -190019.4485 -155301.1486 299.5276 -196.5685 -162.9836 562899.8192 5.7251 5.7587 LDB: ============= START OF LOAD BALANCING ============== 26025 LDB: ============== END OF LOAD BALANCING =============== 26025 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26025 LDB: ============= START OF LOAD BALANCING ============== 26025.2 LDB: Largest compute 5839 load 0.022265 is 18.6% of average load 0.119683 LDB: Average compute 0.001338 is 1.1% of average load 0.119683 LDB: TIME 26025.2 LOAD: AVG 0.119683 MAX 0.163287 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.484 MB LDB: TIME 26025.2 LOAD: AVG 0.119683 MAX 0.163287 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.484 MB LDB: TIME 26025.2 LOAD: AVG 0.119683 MAX 0.163287 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.484 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 26025.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26025.2 PRESSURE: 9909000 -78.0046 53.6171 90.004 53.6177 150.996 12.9308 90.0044 12.9307 -5.01217 GPRESSURE: 9909000 -34.2036 93.0967 164.165 -20.2036 161.177 25.7982 30.8251 -64.9999 58.7742 PRESSAVG: 9909000 -36.5375 -2.76043 11.7117 -2.76042 40.1152 -36.9255 11.7117 -36.9255 6.41392 GPRESSAVG: 9909000 -36.6151 -2.86608 11.7805 -2.93619 39.8754 -37.1094 11.7828 -36.9162 6.63194 TIMING: 9909000 CPU: 26023.6, 0.00259578/step Wall: 26023.6, 0.00259578/step, 0.0656156 hours remaining, 209.070312 MB of memory in use. ENERGY: 9909000 611.5273 1768.4324 1728.9151 94.0480 -212987.8720 18420.7014 0.0000 0.0000 34716.7685 -155647.4792 301.0818 -190364.2477 -155553.3224 299.0654 22.6599 61.9157 560097.5748 3.3305 3.2974 PRESSURE: 9910000 -8.85978 -50.2147 24.8016 -50.2132 -25.7922 -136.706 24.8017 -136.706 -75.3966 GPRESSURE: 9910000 79.9718 -44.5082 -16.6649 -97.2962 6.93161 -23.528 49.0841 -179.126 -101.194 PRESSAVG: 9910000 11.5737 -6.30366 33.0977 -6.30365 -10.8705 9.87498 33.0977 9.87501 -4.45211 GPRESSAVG: 9910000 11.7488 -6.62859 32.7327 -6.03669 -10.8202 10.3143 33.4184 9.58483 -4.59531 TIMING: 9910000 CPU: 26026.2, 0.00258619/step Wall: 26026.2, 0.00258619/step, 0.0646547 hours remaining, 209.171875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9910000 605.6202 1802.9769 1732.4065 110.8862 -212459.2468 18211.1352 0.0000 0.0000 34590.2134 -155406.0083 299.9843 -189996.2217 -155311.1630 298.5956 -36.6829 -4.7634 563554.8303 -1.2497 -1.2223 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9910000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9910000 WRITING COORDINATES TO RESTART FILE AT STEP 9910000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9910000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9911000 -290.415 132.417 -177.339 132.416 -194.806 -141.819 -177.339 -141.819 131.44 GPRESSURE: 9911000 -246.831 153.347 -122.171 134.119 -160.296 -121.021 -205.595 -216.182 148.176 PRESSAVG: 9911000 0.849164 -9.40126 -16.8203 -9.40125 -8.22222 3.49857 -16.8203 3.49857 -5.73767 GPRESSAVG: 9911000 0.465627 -9.17604 -17.0027 -9.635 -8.20763 3.44355 -16.7513 3.59657 -5.42031 TIMING: 9911000 CPU: 26028.8, 0.00260872/step Wall: 26028.8, 0.00260872/step, 0.0644934 hours remaining, 209.171875 MB of memory in use. ENERGY: 9911000 602.2350 1769.9563 1717.5690 97.8760 -212309.9042 18232.3428 0.0000 0.0000 34578.5549 -155311.3703 299.8832 -189889.9251 -155216.1539 299.7797 -117.9270 -86.3171 563609.7061 -4.3702 -4.3874 PRESSURE: 9912000 320.051 -22.1162 45.1308 -22.1169 21.89 23.611 45.1305 23.6114 -182.99 GPRESSURE: 9912000 359.419 -20.3487 63.9499 9.40823 63.7791 32.5461 98.0553 -30.9078 -169.429 PRESSAVG: 9912000 24.5569 20.8214 -39.1045 20.8214 -22.6597 21.0715 -39.1045 21.0715 25.4778 GPRESSAVG: 9912000 24.7687 20.6042 -38.9529 21.3689 -22.7377 20.4373 -39.9148 21.4916 25.2858 TIMING: 9912000 CPU: 26031.4, 0.00257691/step Wall: 26031.4, 0.00257691/step, 0.0629912 hours remaining, 209.171875 MB of memory in use. ENERGY: 9912000 590.5999 1800.6205 1721.9674 115.4390 -212584.1891 18375.5228 0.0000 0.0000 34571.5625 -155408.4771 299.8225 -189980.0397 -155324.6984 299.4601 52.9837 84.5899 560530.2460 9.1250 9.1056 LDB: ============= START OF LOAD BALANCING ============== 26035.3 LDB: ============== END OF LOAD BALANCING =============== 26035.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26035.3 LDB: ============= START OF LOAD BALANCING ============== 26035.6 LDB: Largest compute 5839 load 0.022390 is 18.7% of average load 0.119777 LDB: Average compute 0.001339 is 1.1% of average load 0.119777 LDB: TIME 26035.6 LOAD: AVG 0.119777 MAX 0.159952 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.797 MB LDB: TIME 26035.6 LOAD: AVG 0.119777 MAX 0.159952 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209 MB LDB: TIME 26035.6 LOAD: AVG 0.119777 MAX 0.159952 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 26035.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26035.6 PRESSURE: 9913000 -7.10635 181.779 18.367 181.78 -81.9094 -17.3078 18.368 -17.3068 -141.379 GPRESSURE: 9913000 42.1514 184.083 103.051 181.425 -100.334 -27.4272 35.8002 10.4719 -75.7848 PRESSAVG: 9913000 -22.49 6.66929 3.66725 6.66928 29.5283 -24.0076 3.66724 -24.0076 -5.40627 GPRESSAVG: 9913000 -22.4872 6.79832 3.79332 6.35483 29.4497 -23.7295 4.04258 -24.037 -5.45411 TIMING: 9913000 CPU: 26034, 0.00259756/step Wall: 26034, 0.00259756/step, 0.0627743 hours remaining, 209.117188 MB of memory in use. ENERGY: 9913000 637.2079 1830.2058 1726.2975 104.7070 -212477.6797 18375.6332 0.0000 0.0000 34418.3800 -155385.2483 298.4940 -189803.6283 -155300.1443 299.0260 -76.7981 -44.6556 560215.8193 0.5440 0.5028 PRESSURE: 9914000 -87.5616 -208.335 57.8059 -208.335 -163.296 -121.225 57.8072 -121.224 61.1897 GPRESSURE: 9914000 -53.5074 -167.447 51.3103 -233.009 -146.532 -1.35946 65.0678 -131.957 103.247 PRESSAVG: 9914000 -4.96714 -22.576 4.34388 -22.576 20.3277 -0.0513982 4.34387 -0.0514706 -19.8241 GPRESSAVG: 9914000 -5.39997 -22.4397 4.28162 -22.9568 20.3015 -0.157738 4.22646 -0.246581 -19.598 TIMING: 9914000 CPU: 26036.6, 0.00258711/step Wall: 26036.6, 0.00258711/step, 0.0618031 hours remaining, 209.117188 MB of memory in use. ENERGY: 9914000 624.1274 1779.7459 1718.3981 104.2222 -212346.3434 18056.5806 0.0000 0.0000 34517.3199 -155545.9494 299.3521 -190063.2693 -155456.1584 298.8894 -63.2226 -32.2640 559988.5808 -1.4879 -1.5655 PRESSURE: 9915000 67.1484 -81.8099 161.116 -81.81 -19.7888 90.7352 161.115 90.7351 72.0309 GPRESSURE: 9915000 111.263 -48.8352 68.0642 -96.8212 3.54761 41.2801 177.31 107.181 93.2732 PRESSAVG: 9915000 10.6586 -17.8307 14.8924 -17.8307 -21.9027 -12.6995 14.8924 -12.6995 18.0539 GPRESSAVG: 9915000 10.9005 -17.8079 15.1435 -17.6047 -21.7005 -12.9354 14.915 -12.1687 17.6334 TIMING: 9915000 CPU: 26039.2, 0.00259443/step Wall: 26039.2, 0.00259443/step, 0.0612575 hours remaining, 209.117188 MB of memory in use. ENERGY: 9915000 569.7657 1826.2857 1732.9489 101.4534 -212685.0459 18339.1981 0.0000 0.0000 34533.1783 -155582.2158 299.4896 -190115.3941 -155488.8131 299.0444 39.7969 69.3611 561908.2635 2.2699 2.2778 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9915000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9915000 WRITING COORDINATES TO RESTART FILE AT STEP 9915000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9915000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9916000 -74.0648 -159.849 21.6151 -159.848 176.284 23.4973 21.6141 23.4977 158.252 GPRESSURE: 9916000 -61.9546 -95.8787 -9.81441 -132.464 265.87 74.527 -33.7445 -15.0243 172.592 PRESSAVG: 9916000 4.96171 -31.0492 0.318728 -31.0492 8.32948 -6.94228 0.318731 -6.94227 -8.94541 GPRESSAVG: 9916000 4.64916 -31.3744 0.0766748 -30.9729 8.19114 -6.58112 0.522136 -7.23981 -8.61304 TIMING: 9916000 CPU: 26041.8, 0.00260362/step Wall: 26041.8, 0.00260362/step, 0.0607512 hours remaining, 209.117188 MB of memory in use. ENERGY: 9916000 614.5745 1779.0352 1728.4314 98.6671 -212577.5372 18423.6416 0.0000 0.0000 34502.1342 -155431.0531 299.2204 -189933.1873 -155331.7823 299.4412 86.8238 125.5025 559841.3853 1.4486 1.4091 LDB: ============= START OF LOAD BALANCING ============== 26045.7 LDB: ============== END OF LOAD BALANCING =============== 26045.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26045.7 LDB: ============= START OF LOAD BALANCING ============== 26046 LDB: Largest compute 5829 load 0.022044 is 18.4% of average load 0.119738 LDB: Average compute 0.001336 is 1.1% of average load 0.119738 LDB: TIME 26046 LOAD: AVG 0.119738 MAX 0.163444 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.734 MB LDB: TIME 26046 LOAD: AVG 0.119738 MAX 0.163444 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.734 MB LDB: TIME 26046 LOAD: AVG 0.119738 MAX 0.163444 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.734 MB LDB: ============== END OF LOAD BALANCING =============== 26046 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26046 PRESSURE: 9917000 10.7478 49.9827 40.298 49.9843 2.95772 -11.3928 40.2968 -11.3932 -87.4328 GPRESSURE: 9917000 91.268 24.3427 51.3548 106.873 -21.7595 -17.4307 4.47883 9.38275 -44.6989 PRESSAVG: 9917000 15.974 8.66027 -6.55271 8.66031 14.3991 -14.372 -6.55273 -14.372 -23.1352 GPRESSAVG: 9917000 16.4204 9.02258 -6.24659 8.47599 14.0122 -14.3478 -6.7287 -14.261 -23.0881 TIMING: 9917000 CPU: 26044.4, 0.00260296/step Wall: 26044.4, 0.00260296/step, 0.0600127 hours remaining, 208.984375 MB of memory in use. ENERGY: 9917000 611.0856 1744.4011 1710.9968 105.5494 -212190.0129 18303.2859 0.0000 0.0000 34424.6443 -155290.0498 298.5484 -189714.6941 -155191.4127 299.4611 -24.5758 8.2698 563000.1509 2.4126 2.4482 PRESSURE: 9918000 142.941 40.134 5.09064 40.1342 -21.702 182.103 5.09026 182.105 149.306 GPRESSURE: 9918000 194.535 0.647687 -5.5905 89.5296 -21.3358 152.985 4.75341 140.022 197.308 PRESSAVG: 9918000 -19.4278 9.26062 -7.89296 9.2606 3.54369 20.4761 -7.89297 20.4762 1.17591 GPRESSAVG: 9918000 -19.382 8.72205 -7.4293 9.60165 3.88393 20.3432 -8.17417 20.467 0.701343 TIMING: 9918000 CPU: 26047, 0.00258782/step Wall: 26047, 0.00258782/step, 0.0589449 hours remaining, 209.187500 MB of memory in use. ENERGY: 9918000 595.5584 1807.0175 1752.7152 104.7485 -212205.4267 18360.2908 0.0000 0.0000 34512.1442 -155072.9521 299.3072 -189585.0962 -154986.8386 299.8977 90.1819 123.5023 562635.6263 -4.9027 -4.9323 PRESSURE: 9919000 22.8485 -123.283 -16.9723 -123.282 -184.949 11.586 -16.9719 11.5846 94.3147 GPRESSURE: 9919000 22.0471 -175.911 -35.6667 -106.126 -128.566 76.2508 -21.8106 -8.32384 133.724 PRESSAVG: 9919000 35.1121 7.89163 -7.67124 7.89162 -75.3562 8.61773 -7.67125 8.61772 29.1711 GPRESSAVG: 9919000 35.0964 8.14873 -8.18821 7.77641 -75.6995 8.84333 -7.0849 8.37044 29.5196 TIMING: 9919000 CPU: 26049.6, 0.00258612/step Wall: 26049.6, 0.00258612/step, 0.0581877 hours remaining, 209.187500 MB of memory in use. ENERGY: 9919000 598.8112 1751.1087 1720.4129 112.8352 -211960.8653 18196.2747 0.0000 0.0000 34560.8442 -155020.5783 299.7296 -189581.4226 -154929.1605 300.1162 -22.5952 9.0684 563335.5495 -3.6910 -3.6945 PRESSURE: 9920000 -84.6067 -112.343 38.1612 -112.341 187.773 27.4657 38.1618 27.4663 -40.7427 GPRESSURE: 9920000 -13.1059 -79.52 6.57238 -150.195 251.131 31.5173 56.9115 53.3277 -81.7007 PRESSAVG: 9920000 -28.9326 -3.24125 -35.5773 -3.24129 -15.1317 2.78974 -35.5774 2.78973 44.2855 GPRESSAVG: 9920000 -28.7754 -3.65537 -35.5725 -2.98623 -14.9732 3.05722 -35.4299 2.73298 44.1406 TIMING: 9920000 CPU: 26052.1, 0.00258956/step Wall: 26052.1, 0.00258956/step, 0.0575458 hours remaining, 209.187500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9920000 624.9860 1817.7015 1698.6096 106.1045 -212542.1244 18442.8614 0.0000 0.0000 34650.2780 -155201.5832 300.5052 -189851.8612 -155109.7965 299.5951 20.8078 52.1083 562947.7089 0.0737 0.1307 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9920000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9920000 WRITING COORDINATES TO RESTART FILE AT STEP 9920000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9920000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 26056.2 LDB: ============== END OF LOAD BALANCING =============== 26056.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26056.2 LDB: ============= START OF LOAD BALANCING ============== 26056.4 LDB: Largest compute 5839 load 0.021196 is 17.7% of average load 0.119763 LDB: Average compute 0.001337 is 1.1% of average load 0.119763 LDB: TIME 26056.4 LOAD: AVG 0.119763 MAX 0.163621 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.348 MB LDB: TIME 26056.4 LOAD: AVG 0.119763 MAX 0.163621 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.348 MB LDB: TIME 26056.4 LOAD: AVG 0.119763 MAX 0.163621 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.348 MB LDB: ============== END OF LOAD BALANCING =============== 26056.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26056.4 PRESSURE: 9921000 231.216 27.4267 39.182 27.427 168.233 28.8715 39.1814 28.8718 -65.1173 GPRESSURE: 9921000 237.768 29.7782 45.5633 -6.33687 190.904 68.7038 84.4291 -22.2277 1.28111 PRESSAVG: 9921000 5.58152 -34.7331 -17.4917 -34.7331 30.1047 -9.04444 -17.4917 -9.04449 -26.4007 GPRESSAVG: 9921000 5.52057 -34.4913 -16.7169 -34.6559 30.1009 -9.44445 -17.9458 -8.78537 -26.0491 TIMING: 9921000 CPU: 26054.8, 0.00267765/step Wall: 26054.8, 0.00267765/step, 0.0587594 hours remaining, 208.089844 MB of memory in use. ENERGY: 9921000 588.7921 1826.6944 1746.5462 102.0796 -212836.3505 18544.8292 0.0000 0.0000 34520.6552 -155506.7537 299.3810 -190027.4090 -155420.0018 298.8665 111.4438 143.3176 562359.0946 3.0952 3.1908 PRESSURE: 9922000 69.5242 5.69237 -39.8265 5.69225 78.1437 10.1427 -39.8268 10.1429 -85.3625 GPRESSURE: 9922000 148.502 -38.6168 -12.0875 73.0344 96.3605 9.63399 -19.0439 -23.7284 -68.0828 PRESSAVG: 9922000 27.7352 28.2756 7.07993 28.2756 0.612464 -6.22963 7.07994 -6.22972 -10.4931 GPRESSAVG: 9922000 28.0603 28.032 6.55525 27.9883 0.572916 -6.58238 7.36028 -6.34572 -10.9835 TIMING: 9922000 CPU: 26057.4, 0.00258841/step Wall: 26057.4, 0.00258841/step, 0.0560823 hours remaining, 208.292969 MB of memory in use. ENERGY: 9922000 594.5621 1773.4435 1720.0235 95.7740 -212479.0950 18316.6536 0.0000 0.0000 34650.9021 -155327.7363 300.5106 -189978.6384 -155237.7165 299.0481 20.7685 58.9267 561282.4799 5.9515 5.8832 PRESSURE: 9923000 305.993 134.149 -100.296 134.15 127.298 -98.859 -100.296 -98.8597 -127.077 GPRESSURE: 9923000 322.62 101.509 -139.894 111.001 175.553 -141.89 -99.4693 -35.8915 -90.9396 PRESSAVG: 9923000 14.5683 7.20157 -2.93321 7.20157 27.2777 25.2993 -2.93322 25.2993 -8.97827 GPRESSAVG: 9923000 14.2996 7.29278 -2.92228 6.86623 27.0089 25.5513 -2.8815 25.7836 -8.73311 TIMING: 9923000 CPU: 26060, 0.00259301/step Wall: 26060, 0.00259301/step, 0.0554617 hours remaining, 208.292969 MB of memory in use. ENERGY: 9923000 564.1555 1827.5850 1706.4744 103.4688 -212282.6460 18311.2027 0.0000 0.0000 34765.4990 -155004.2607 301.5044 -189769.7596 -154910.1071 299.3351 102.0712 135.7444 560397.4615 10.9559 10.8585 PRESSURE: 9924000 -66.6966 4.51881 46.9835 4.51792 131.399 114.356 46.9839 114.357 -202.554 GPRESSURE: 9924000 -57.2407 -75.4003 65.3808 -10.235 190.755 134.35 22.4681 93.6259 -166.681 PRESSAVG: 9924000 16.8575 -31.1816 -13.0653 -31.1816 -13.6951 -38.8937 -13.0653 -38.8937 -11.1246 GPRESSAVG: 9924000 16.5858 -31.2953 -13.5959 -30.2915 -13.7946 -39.4446 -12.5606 -39.1003 -10.9898 TIMING: 9924000 CPU: 26062.6, 0.00259107/step Wall: 26062.6, 0.00259107/step, 0.0547004 hours remaining, 208.292969 MB of memory in use. ENERGY: 9924000 617.8788 1770.1160 1723.7245 95.9659 -212043.8691 18151.4224 0.0000 0.0000 34535.6505 -155149.1110 299.5111 -189684.7615 -155057.1177 300.2478 -45.9507 -11.0558 562684.6310 -2.6540 -2.7329 LDB: ============= START OF LOAD BALANCING ============== 26066.5 LDB: ============== END OF LOAD BALANCING =============== 26066.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26066.5 LDB: ============= START OF LOAD BALANCING ============== 26066.8 LDB: Largest compute 5839 load 0.021880 is 18.3% of average load 0.119692 LDB: Average compute 0.001339 is 1.1% of average load 0.119692 LDB: TIME 26066.8 LOAD: AVG 0.119692 MAX 0.162489 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.375 MB LDB: TIME 26066.8 LOAD: AVG 0.119692 MAX 0.162489 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.578 MB LDB: TIME 26066.8 LOAD: AVG 0.119692 MAX 0.162489 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.578 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 26066.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26066.8 PRESSURE: 9925000 70.8038 -48.3066 -20.0683 -48.3074 -101.037 -53.8814 -20.0679 -53.8825 31.2422 GPRESSURE: 9925000 118.967 -58.0486 -57.2416 6.74708 -76.1252 -43.6597 -88.7447 -89.9714 53.0718 PRESSAVG: 9925000 -35.2339 9.64351 2.48807 9.64351 31.8628 -5.2172 2.48808 -5.21717 13.5296 GPRESSAVG: 9925000 -35.3506 9.77773 3.10248 9.49026 31.7222 -5.03205 1.70633 -5.65401 13.5963 TIMING: 9925000 CPU: 26065.2, 0.00260201/step Wall: 26065.2, 0.00260201/step, 0.0542086 hours remaining, 208.148438 MB of memory in use. ENERGY: 9925000 616.1545 1843.6567 1728.8458 90.7002 -212597.5545 18301.7681 0.0000 0.0000 34435.5045 -155580.9247 298.6426 -190016.4291 -155491.8210 298.7284 0.3363 31.9713 562790.6919 3.3862 3.3226 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9925000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9925000 WRITING COORDINATES TO RESTART FILE AT STEP 9925000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9925000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9926000 -90.7853 94.1334 155.854 94.1336 -189.41 -126.199 155.855 -126.201 -88.5483 GPRESSURE: 9926000 -103.387 47.6646 156.37 67.0352 -94.7128 -157.761 108.11 -135.993 -81.9677 PRESSAVG: 9926000 10.7474 4.6696 -0.688866 4.66959 19.9921 -33.6639 -0.688804 -33.6638 -21.5479 GPRESSAVG: 9926000 11.0418 4.58836 -0.991138 4.42314 20.1656 -33.6732 -0.487778 -32.8382 -21.8291 TIMING: 9926000 CPU: 26067.8, 0.00261272/step Wall: 26067.8, 0.00261272/step, 0.0537059 hours remaining, 208.421875 MB of memory in use. ENERGY: 9926000 610.0991 1779.2167 1693.7457 98.1909 -212400.5438 18147.1942 0.0000 0.0000 34342.1104 -155729.9868 297.8326 -190072.0972 -155638.8872 298.2997 -122.9146 -93.3559 561068.5219 3.0639 3.1261 PRESSURE: 9927000 -176.877 -54.7017 -108.507 -54.7003 -50.289 126.787 -108.505 126.786 -55.7935 GPRESSURE: 9927000 -172.593 -62.0157 -103.345 -84.5705 15.6278 110.522 -104.677 97.4617 -27.6165 PRESSAVG: 9927000 36.7255 23.0278 -3.6484 23.0278 -18.3028 22.2416 -3.64837 22.2416 -1.25075 GPRESSAVG: 9927000 36.6087 23.2173 -3.42339 23.3796 -18.0536 22.1704 -3.9041 21.7974 -0.979392 TIMING: 9927000 CPU: 26070.4, 0.00258713/step Wall: 26070.4, 0.00258713/step, 0.0524612 hours remaining, 208.421875 MB of memory in use. ENERGY: 9927000 583.0011 1828.8995 1699.2344 92.7027 -212516.4152 18182.3288 0.0000 0.0000 34333.7969 -155796.4518 297.7605 -190130.2487 -155700.3657 298.1340 -94.3198 -61.5273 561687.3527 5.7240 5.8586 PRESSURE: 9928000 87.8428 -112.808 -15.0984 -112.808 82.43 209.099 -15.0978 209.1 102.704 GPRESSURE: 9928000 151.877 -132.811 44.2667 -69.9971 77.8276 149.528 -11.8505 240.618 156.743 PRESSAVG: 9928000 6.63849 -44.1436 -14.9479 -44.1436 20.8942 4.01561 -14.9478 4.01557 -24.0627 GPRESSAVG: 9928000 6.88812 -44.2716 -14.8142 -44.6995 20.5448 4.0554 -14.9809 4.10688 -24.0534 TIMING: 9928000 CPU: 26073, 0.00258594/step Wall: 26073, 0.00258594/step, 0.0517189 hours remaining, 208.421875 MB of memory in use. ENERGY: 9928000 594.4166 1788.8900 1710.8678 117.6070 -212520.9282 18456.7178 0.0000 0.0000 34223.3466 -155629.0823 296.8026 -189852.4289 -155538.2837 298.1885 90.9924 128.8157 562832.5130 1.1567 1.1265 LDB: ============= START OF LOAD BALANCING ============== 26076.9 LDB: ============== END OF LOAD BALANCING =============== 26076.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26076.9 LDB: ============= START OF LOAD BALANCING ============== 26077.2 LDB: Largest compute 5839 load 0.022719 is 19.0% of average load 0.119782 LDB: Average compute 0.001328 is 1.1% of average load 0.119782 LDB: TIME 26077.2 LOAD: AVG 0.119782 MAX 0.163899 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.422 MB LDB: TIME 26077.2 LOAD: AVG 0.119782 MAX 0.163899 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.496 MB LDB: TIME 26077.2 LOAD: AVG 0.119782 MAX 0.163899 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.496 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 26077.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26077.2 PRESSURE: 9929000 -273.448 -37.3303 -77.8729 -37.3299 -81.0631 138.595 -77.8736 138.597 98.506 GPRESSURE: 9929000 -237.634 -3.48831 -158.201 -26.824 -39.6573 108.364 62.1375 201.458 123.386 PRESSAVG: 9929000 -14.9143 -8.69845 15.1914 -8.69846 -3.61864 4.48362 15.1914 4.48363 2.30506 GPRESSAVG: 9929000 -15.1981 -8.78832 15.0798 -8.38903 -3.4921 4.86523 15.4902 4.57244 2.37718 TIMING: 9929000 CPU: 26075.6, 0.00260271/step Wall: 26075.6, 0.00260271/step, 0.0513312 hours remaining, 207.488281 MB of memory in use. ENERGY: 9929000 603.1104 1853.9182 1698.1118 99.2621 -212720.1164 18319.5886 0.0000 0.0000 34546.7810 -155599.3442 299.6076 -190146.1252 -155502.0784 297.6651 -85.3349 -51.3019 562190.2034 -5.4093 -5.4377 PRESSURE: 9930000 292.119 232.542 -13.5268 232.543 51.5952 152.631 -13.5272 152.632 126.178 GPRESSURE: 9930000 335.673 302.308 -55.4609 129.896 97.7409 119.548 -78.4503 154.958 137.248 PRESSAVG: 9930000 30.6186 -26.5738 28.1452 -26.5738 10.1341 20.5731 28.1452 20.5731 -23.6711 GPRESSAVG: 9930000 30.8477 -26.6208 27.6198 -26.199 10.0222 20.8002 27.8622 20.1762 -23.9037 TIMING: 9930000 CPU: 26078.2, 0.00259044/step Wall: 26078.2, 0.00259044/step, 0.0503697 hours remaining, 207.488281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9930000 645.6970 1825.9455 1707.6093 104.8308 -212689.3538 18633.9380 0.0000 0.0000 34474.9085 -155296.4247 298.9843 -189771.3332 -155203.7005 299.0677 156.6308 190.2207 560135.1283 5.6939 5.6554 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9930000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9930000 WRITING COORDINATES TO RESTART FILE AT STEP 9930000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9930000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9931000 -12.3205 55.4745 61.087 55.4755 281.353 56.0354 61.0872 56.0362 -34.6977 GPRESSURE: 9931000 72.6422 -31.2989 57.7438 65.24 303.618 26.7839 58.5167 3.13468 -40.1744 PRESSAVG: 9931000 20.4718 8.48613 -19.601 8.48617 2.61209 -8.57759 -19.601 -8.57762 -11.5306 GPRESSAVG: 9931000 20.6364 8.28019 -19.3896 8.20438 2.63676 -8.5655 -19.1507 -8.77737 -11.3299 TIMING: 9931000 CPU: 26080.8, 0.00262946/step Wall: 26080.8, 0.00262946/step, 0.050398 hours remaining, 207.613281 MB of memory in use. ENERGY: 9931000 588.0920 1840.9075 1714.4510 109.0656 -212370.8365 18324.9767 0.0000 0.0000 34582.0029 -155211.3407 299.9131 -189793.3436 -155122.4014 299.3856 78.1117 112.0286 561398.1163 3.8511 3.9811 PRESSURE: 9932000 -225.986 -141.055 47.3405 -141.056 -254.186 29.9349 47.3403 29.9345 31.1998 GPRESSURE: 9932000 -221.896 -50.5611 67.6143 -170.309 -194.626 60.2452 37.153 -38.0966 78.613 PRESSAVG: 9932000 13.1432 -4.15841 -1.63413 -4.15841 -50.501 5.96334 -1.63413 5.96333 43.8494 GPRESSAVG: 9932000 12.9362 -3.97668 -1.59073 -3.75388 -50.5082 6.09478 -1.57537 6.26771 44.0443 TIMING: 9932000 CPU: 26083.4, 0.00258152/step Wall: 26083.4, 0.00258152/step, 0.048762 hours remaining, 207.613281 MB of memory in use. ENERGY: 9932000 572.0604 1791.0301 1720.5990 96.1721 -212345.6771 18270.9741 0.0000 0.0000 34629.8454 -155264.9960 300.3280 -189894.8414 -155165.6629 299.5476 -149.6575 -112.6366 563515.7794 2.1639 2.1574 LDB: ============= START OF LOAD BALANCING ============== 26087.3 LDB: ============== END OF LOAD BALANCING =============== 26087.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26087.3 LDB: ============= START OF LOAD BALANCING ============== 26087.6 LDB: Largest compute 5839 load 0.023193 is 19.4% of average load 0.119690 LDB: Average compute 0.001334 is 1.1% of average load 0.119690 LDB: TIME 26087.6 LOAD: AVG 0.11969 MAX 0.163522 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.102 MB LDB: TIME 26087.6 LOAD: AVG 0.11969 MAX 0.163522 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.102 MB LDB: TIME 26087.6 LOAD: AVG 0.11969 MAX 0.163522 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.102 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 26087.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26087.6 PRESSURE: 9933000 94.8942 134.831 4.06361 134.831 -302.673 80.6577 4.06261 80.657 60.0489 GPRESSURE: 9933000 108.013 158.188 6.77155 72.1714 -237.427 111.067 -54.0176 58.0366 79.1382 PRESSAVG: 9933000 23.929 15.0602 7.5256 15.0602 -24.875 3.52509 7.52565 3.52508 -7.37592 GPRESSAVG: 9933000 23.9124 15.523 6.68096 14.6476 -25.0097 3.14521 7.39978 3.72246 -6.94659 TIMING: 9933000 CPU: 26086, 0.00259775/step Wall: 26086, 0.00259775/step, 0.048347 hours remaining, 208.347656 MB of memory in use. ENERGY: 9933000 628.5377 1786.7374 1720.8497 107.6362 -211837.5571 17891.6238 0.0000 0.0000 34746.9288 -154955.2435 301.3434 -189702.1723 -154862.7346 300.1365 -49.2434 -16.7589 562145.4686 -2.7740 -2.6813 PRESSURE: 9934000 -54.4096 -119.112 -80.4009 -119.112 132.917 -50.7382 -80.4017 -50.7387 203.032 GPRESSURE: 9934000 -8.12582 4.00232 -137.321 -95.1378 144.182 -93.3829 -4.47467 -76.0329 247.631 PRESSAVG: 9934000 4.31972 4.72799 10.2906 4.728 -18.8064 13.2469 10.2907 13.2469 13.5585 GPRESSAVG: 9934000 4.58439 4.36177 11.1424 4.91253 -19.0648 13.2434 10.053 13.3751 13.4933 TIMING: 9934000 CPU: 26088.6, 0.0025857/step Wall: 26088.6, 0.0025857/step, 0.0474045 hours remaining, 208.550781 MB of memory in use. ENERGY: 9934000 581.6511 1723.3787 1715.5111 100.2896 -212500.0812 18516.2142 0.0000 0.0000 34477.4474 -155385.5891 299.0063 -189863.0365 -155295.9809 299.9667 93.8466 127.8957 562809.3487 -0.3094 -0.3290 PRESSURE: 9935000 -15.9987 20.9168 -107.157 20.9161 -236.31 41.9366 -107.157 41.9369 104.313 GPRESSURE: 9935000 -24.812 123.171 -75.42 16.1602 -165.04 11.3941 -76.1795 85.2036 131.336 PRESSAVG: 9935000 22.3068 3.21059 37.6986 3.21057 -2.3192 6.27954 37.6986 6.27956 10.6921 GPRESSAVG: 9935000 22.3324 3.26543 37.4884 3.04185 -2.20904 6.19802 37.9468 5.90208 10.7926 TIMING: 9935000 CPU: 26091.2, 0.00258688/step Wall: 26091.2, 0.00258688/step, 0.0467075 hours remaining, 208.773438 MB of memory in use. ENERGY: 9935000 551.3993 1830.2676 1718.8527 91.7518 -212396.8926 18250.6448 0.0000 0.0000 34360.0054 -155593.9710 297.9878 -189953.9764 -155508.5668 298.4166 -49.3317 -19.5055 563300.7466 10.2266 10.3053 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9935000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9935000 WRITING COORDINATES TO RESTART FILE AT STEP 9935000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9935000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9936000 21.4353 -151.115 -72.7943 -151.115 296.611 110.542 -72.794 110.543 235.844 GPRESSURE: 9936000 103.568 -109.051 -53.8699 -211.306 349.906 84.0883 -31.6626 93.2186 217.18 PRESSAVG: 9936000 -15.9963 4.76351 15.159 4.76353 -16.846 6.87976 15.1589 6.87977 23.1086 GPRESSAVG: 9936000 -15.6506 4.73686 15.4675 4.84934 -17.069 7.01349 15.0661 7.44352 23.0156 TIMING: 9936000 CPU: 26094.8, 0.00366692/step Wall: 26094.8, 0.00366692/step, 0.0651896 hours remaining, 208.773438 MB of memory in use. ENERGY: 9936000 609.5809 1784.8781 1744.2162 105.9398 -213118.1590 18803.3769 0.0000 0.0000 34615.2264 -155454.9408 300.2012 -190070.1672 -155363.0568 298.9094 184.6300 223.5510 562148.7879 -3.2446 -3.2347 LDB: ============= START OF LOAD BALANCING ============== 26098.7 LDB: ============== END OF LOAD BALANCING =============== 26098.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26098.7 LDB: ============= START OF LOAD BALANCING ============== 26099 LDB: Largest compute 5839 load 0.022409 is 18.7% of average load 0.119764 LDB: Average compute 0.001333 is 1.1% of average load 0.119764 LDB: TIME 26099 LOAD: AVG 0.119764 MAX 0.161452 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.562 MB LDB: TIME 26099 LOAD: AVG 0.119764 MAX 0.161452 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.562 MB LDB: TIME 26099 LOAD: AVG 0.119764 MAX 0.161452 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.562 MB LDB: ============== END OF LOAD BALANCING =============== 26099 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26099 PRESSURE: 9937000 -131.413 -171.155 14.7981 -171.154 10.4691 20.451 14.798 20.4499 170.757 GPRESSURE: 9937000 -65.4162 -122.577 31.6894 -229.288 66.2382 -17.5138 -17.6892 73.9628 143.127 PRESSAVG: 9937000 -12.2963 8.22396 -12.0068 8.22396 33.3328 -0.325641 -12.0068 -0.325601 -11.0916 GPRESSAVG: 9937000 -12.2017 8.35278 -12.09 8.2995 33.2293 -0.375562 -11.985 -0.51747 -11.1466 TIMING: 9937000 CPU: 26097.4, 0.00259763/step Wall: 26097.4, 0.00259763/step, 0.0454585 hours remaining, 209.117188 MB of memory in use. ENERGY: 9937000 569.6807 1757.8683 1742.4092 96.2127 -212850.0343 18382.2133 0.0000 0.0000 34303.4597 -155998.1904 297.4974 -190301.6501 -155905.4091 298.1567 16.6045 47.9830 563368.3641 3.3150 3.2937 PRESSURE: 9938000 -70.5985 43.7845 -122.446 43.7851 115.04 92.0485 -122.445 92.0493 169.516 GPRESSURE: 9938000 -80.8163 113.751 -152.793 118.879 197.726 68.905 -142.691 47.6614 195.454 PRESSAVG: 9938000 16.6862 17.9721 -22.1548 17.9721 -48.9876 -28.4702 -22.1547 -28.4702 44.6771 GPRESSAVG: 9938000 16.7233 17.6762 -22.4352 17.7198 -48.9457 -28.6949 -21.9478 -27.8887 44.6448 TIMING: 9938000 CPU: 26100, 0.0025933/step Wall: 26100, 0.0025933/step, 0.0446624 hours remaining, 209.320312 MB of memory in use. ENERGY: 9938000 622.9424 1742.0120 1718.2110 96.6036 -213315.6625 18804.3356 0.0000 0.0000 34410.9065 -155920.6514 298.4292 -190331.5579 -155820.0436 297.5220 71.3191 104.1214 560598.9462 4.1252 4.1408 PRESSURE: 9939000 -125.78 -23.1947 -38.0165 -23.1946 -6.45238 4.52342 -38.0172 4.52368 -111.154 GPRESSURE: 9939000 -58.1685 -14.7569 -8.98092 -106.931 8.80156 48.9372 -48.1696 -33.9234 -98.5369 PRESSAVG: 9939000 11.2104 4.93707 2.59405 4.93711 9.74595 6.89384 2.59399 6.8938 4.73939 GPRESSAVG: 9939000 10.9284 5.7649 2.82125 4.66495 9.93248 7.48972 1.9466 6.44508 4.59104 TIMING: 9939000 CPU: 26102.6, 0.00259364/step Wall: 26102.6, 0.00259364/step, 0.0439477 hours remaining, 209.320312 MB of memory in use. ENERGY: 9939000 612.0379 1783.5579 1720.8737 111.7151 -212426.9035 18248.9252 0.0000 0.0000 34379.0319 -155570.7618 298.1528 -189949.7937 -155471.0453 298.5768 -81.1288 -49.3013 562890.9497 8.5652 8.4840 PRESSURE: 9940000 -290.697 -91.758 76.7417 -91.758 -403.832 96.7282 76.7423 96.7282 -92.9482 GPRESSURE: 9940000 -249.333 -151.733 82.8553 13.9425 -321.532 78.9479 27.5369 135.886 -116.848 PRESSAVG: 9940000 -13.4257 -8.81213 -8.56284 -8.81217 9.3136 1.10863 -8.56286 1.10867 -9.62472 GPRESSAVG: 9940000 -13.5461 -9.06264 -8.38506 -8.30735 9.33712 0.675512 -8.50035 1.63257 -9.38876 TIMING: 9940000 CPU: 26105.2, 0.00260735/step Wall: 26105.2, 0.00260735/step, 0.0434559 hours remaining, 209.320312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9940000 621.5514 1762.0287 1724.7152 112.1988 -212007.0051 17999.1669 0.0000 0.0000 34400.3394 -155387.0046 298.3376 -189787.3440 -155295.6661 297.9717 -262.4924 -229.2381 563204.9296 -4.5789 -4.5326 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9940000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9940000 WRITING COORDINATES TO RESTART FILE AT STEP 9940000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9940000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 26109.2 LDB: ============== END OF LOAD BALANCING =============== 26109.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26109.2 LDB: ============= START OF LOAD BALANCING ============== 26109.4 LDB: Largest compute 5829 load 0.022460 is 18.7% of average load 0.119822 LDB: Average compute 0.001329 is 1.1% of average load 0.119822 LDB: TIME 26109.5 LOAD: AVG 0.119822 MAX 0.162495 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.121 MB LDB: TIME 26109.5 LOAD: AVG 0.119822 MAX 0.162495 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.238 MB LDB: TIME 26109.5 LOAD: AVG 0.119822 MAX 0.162495 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.238 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 26109.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26109.5 PRESSURE: 9941000 19.4967 -66.879 -47.3305 -66.879 25.0422 124.536 -47.3311 124.536 91.7481 GPRESSURE: 9941000 19.7922 -92.7656 -74.6949 -77.1477 82.3183 151.895 -29.5659 139.484 144.079 PRESSAVG: 9941000 -17.4493 30.1908 17.8085 30.1907 20.0881 14.5556 17.8085 14.5556 5.76174 GPRESSAVG: 9941000 -17.4013 30.1129 17.8512 29.9643 19.9513 14.451 17.9032 14.4163 5.80648 TIMING: 9941000 CPU: 26107.9, 0.00265839/step Wall: 26107.9, 0.00265839/step, 0.043568 hours remaining, 208.277344 MB of memory in use. ENERGY: 9941000 611.0331 1727.0317 1698.1760 91.2035 -212375.8471 18342.5971 0.0000 0.0000 34635.6103 -155270.1954 300.3780 -189905.8057 -155173.6844 299.4581 45.4290 82.0630 561570.0327 2.8002 2.7855 PRESSURE: 9942000 -193.908 -70.6133 37.8239 -70.6133 22.6582 26.4391 37.8247 26.4368 89.2371 GPRESSURE: 9942000 -137.885 -68.5903 100.102 -87.5651 1.67503 87.6169 44.4045 -63.3498 154.231 PRESSAVG: 9942000 -16.7668 3.75469 -5.94562 3.75469 -16.8739 13.8483 -5.94566 13.8483 31.3351 GPRESSAVG: 9942000 -16.5201 3.83358 -6.04451 3.78315 -17.0403 14.357 -5.70726 13.9075 31.3326 TIMING: 9942000 CPU: 26110.5, 0.00259966/step Wall: 26110.5, 0.00259966/step, 0.0418835 hours remaining, 208.550781 MB of memory in use. ENERGY: 9942000 580.8590 1743.0803 1741.0990 105.7504 -211847.3025 18207.6145 0.0000 0.0000 34437.9576 -155030.9417 298.6638 -189468.8993 -154935.6244 300.0503 -27.3374 6.0069 561196.8769 -0.7685 -0.7426 PRESSURE: 9943000 -70.3414 -12.4532 201.37 -12.4535 80.5154 186.442 201.37 186.445 46.0039 GPRESSURE: 9943000 -78.9945 -68.2117 136.525 -47.5104 131.171 145.63 160.006 156.949 92.9065 PRESSAVG: 9943000 -6.19009 25.2906 18.727 25.2906 29.3311 52.5707 18.727 52.5707 -19.3023 GPRESSAVG: 9943000 -6.25105 25.079 19.035 25.3364 29.5129 52.2509 18.1857 52.5481 -19.5744 TIMING: 9943000 CPU: 26113.1, 0.00259325/step Wall: 26113.1, 0.00259325/step, 0.0410599 hours remaining, 208.550781 MB of memory in use. ENERGY: 9943000 621.9668 1801.0208 1745.7300 92.2519 -212249.7402 18213.4679 0.0000 0.0000 34562.4698 -155212.8330 299.7437 -189775.3027 -155124.0507 299.7247 18.7260 48.3609 560800.8483 1.2796 1.2291 PRESSURE: 9944000 -180.527 3.66284 -116.403 3.6629 81.98 151.394 -116.403 151.394 -99.802 GPRESSURE: 9944000 -209.648 -36.5687 -90.8643 20.8629 151.745 149.062 -155.712 167.367 -39.8799 PRESSAVG: 9944000 18.2063 25.7963 -11.5697 25.7963 -0.184433 -6.03051 -11.5696 -6.03051 -9.01583 GPRESSAVG: 9944000 18.4066 25.8535 -11.7418 26.0779 -0.075162 -5.83712 -11.4099 -5.79229 -9.19148 TIMING: 9944000 CPU: 26115.7, 0.00259379/step Wall: 26115.7, 0.00259379/step, 0.0403478 hours remaining, 208.550781 MB of memory in use. ENERGY: 9944000 618.5699 1819.8502 1740.4398 101.0832 -212148.7717 18156.5029 0.0000 0.0000 34592.3678 -155119.9578 300.0030 -189712.3256 -155029.6906 299.8190 -66.1165 -32.5943 562209.2414 3.0020 3.0466 LDB: ============= START OF LOAD BALANCING ============== 26119.6 LDB: ============== END OF LOAD BALANCING =============== 26119.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26119.6 LDB: ============= START OF LOAD BALANCING ============== 26119.8 LDB: Largest compute 5829 load 0.023137 is 19.3% of average load 0.119739 LDB: Average compute 0.001325 is 1.1% of average load 0.119739 LDB: TIME 26119.8 LOAD: AVG 0.119739 MAX 0.162567 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.473 MB LDB: TIME 26119.8 LOAD: AVG 0.119739 MAX 0.162567 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.676 MB LDB: TIME 26119.8 LOAD: AVG 0.119739 MAX 0.162567 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.676 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 26119.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26119.9 PRESSURE: 9945000 -4.97374 -24.5394 5.00386 -24.5402 -86.1611 -10.1179 5.00457 -10.1183 6.83798 GPRESSURE: 9945000 40.9081 11.8234 14.5761 -41.3798 -81.555 58.3656 -96.2064 -19.8308 54.5805 PRESSAVG: 9945000 3.83314 27.5195 -16.7987 27.5195 -17.3211 12.1216 -16.7987 12.1215 27.91 GPRESSAVG: 9945000 3.44013 26.9048 -16.7735 27.7285 -17.446 11.7793 -16.8932 11.7623 28.2318 TIMING: 9945000 CPU: 26118.3, 0.0026128/step Wall: 26118.3, 0.0026128/step, 0.0399178 hours remaining, 209.156250 MB of memory in use. ENERGY: 9945000 591.7562 1787.5489 1716.4395 99.4986 -212060.1774 18107.5508 0.0000 0.0000 34622.7687 -155134.6147 300.2666 -189757.3834 -155037.9807 299.7638 -28.0990 4.6445 561760.0618 4.8073 4.7419 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9945000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9945000 WRITING COORDINATES TO RESTART FILE AT STEP 9945000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9945000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9946000 65.0116 6.10068 23.9962 6.1008 87.9358 -120.772 23.9963 -120.77 52.9422 GPRESSURE: 9946000 80.2287 -18.3876 27.3075 21.4632 179.996 -113.679 4.4052 -32.7229 55.4952 PRESSAVG: 9946000 -8.25407 33.852 6.0578 33.852 27.4006 5.06109 6.05783 5.06107 -24.8458 GPRESSAVG: 9946000 -8.41405 34.1021 6.15602 33.8582 27.6935 4.81418 5.91733 5.32022 -24.9923 TIMING: 9946000 CPU: 26120.9, 0.002613/step Wall: 26120.9, 0.002613/step, 0.039195 hours remaining, 209.449219 MB of memory in use. ENERGY: 9946000 618.0526 1819.4988 1731.9849 109.8716 -212247.6547 18421.2801 0.0000 0.0000 34645.3947 -154901.5721 300.4628 -189546.9668 -154813.2408 300.0413 68.6299 105.2398 561412.8487 -1.8998 -1.9043 PRESSURE: 9947000 -11.5564 -49.7176 -70.9236 -49.7178 155.787 62.019 -70.9232 62.0198 38.6619 GPRESSURE: 9947000 68.2956 -78.2267 -124.307 10.9055 154.388 -5.50362 -40.8959 73.4627 62.9085 PRESSAVG: 9947000 -24.82 38.5322 5.04408 38.5322 28.4814 26.0789 5.04412 26.0789 -9.11768 GPRESSAVG: 9947000 -24.6924 38.5262 5.11881 38.3838 28.3169 25.906 5.53496 26.3533 -9.17699 TIMING: 9947000 CPU: 26123.5, 0.0025912/step Wall: 26123.5, 0.0025912/step, 0.0381482 hours remaining, 209.449219 MB of memory in use. ENERGY: 9947000 591.3090 1800.5903 1712.2301 102.6696 -212512.0270 18550.3312 0.0000 0.0000 34741.3635 -155013.5332 301.2951 -189754.8967 -154917.4380 300.4733 60.9642 95.1975 560552.2999 -1.8188 -1.8508 PRESSURE: 9948000 172.823 17.1275 -2.55163 17.1258 69.8931 -54.121 -2.55154 -54.1207 273.493 GPRESSURE: 9948000 201.82 13.2605 -19.3522 -28.4274 104.027 -143.015 -30.8552 24.0708 303.008 PRESSAVG: 9948000 -40.4446 19.1738 -7.89128 19.1739 31.7337 28.7583 -7.8913 28.7583 20.8187 GPRESSAVG: 9948000 -40.4546 19.399 -7.92442 19.1177 31.7324 29.0106 -8.30094 28.5862 20.7736 TIMING: 9948000 CPU: 26126.1, 0.00259143/step Wall: 26126.1, 0.00259143/step, 0.0374317 hours remaining, 209.683594 MB of memory in use. ENERGY: 9948000 601.5976 1809.3856 1732.1975 101.3511 -212337.5329 18476.5320 0.0000 0.0000 34373.5249 -155242.9441 298.1050 -189616.4690 -155156.0641 300.0874 172.0698 202.9512 562264.9889 4.0360 4.0171 LDB: ============= START OF LOAD BALANCING ============== 26130 LDB: ============== END OF LOAD BALANCING =============== 26130 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26130 LDB: ============= START OF LOAD BALANCING ============== 26130.3 LDB: Largest compute 5829 load 0.022311 is 18.6% of average load 0.119738 LDB: Average compute 0.001334 is 1.1% of average load 0.119738 LDB: TIME 26130.3 LOAD: AVG 0.119738 MAX 0.163366 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.699 MB LDB: TIME 26130.3 LOAD: AVG 0.119738 MAX 0.163366 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.902 MB LDB: TIME 26130.3 LOAD: AVG 0.119738 MAX 0.163366 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.902 MB LDB: ============== END OF LOAD BALANCING =============== 26130.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26130.3 PRESSURE: 9949000 -138.975 -13.602 -119.436 -13.6015 213.572 -64.5344 -119.436 -64.5365 110.015 GPRESSURE: 9949000 -111.797 -20.314 -140.603 66.1547 223.928 -68.3011 -108.256 -94.5075 180.695 PRESSAVG: 9949000 -27.7662 -24.1822 10.7966 -24.1822 8.13425 -3.0314 10.7965 -3.03143 25.0496 GPRESSAVG: 9949000 -27.555 -23.9421 10.8761 -24.7116 8.21138 -2.99275 11.2867 -3.18853 24.9645 TIMING: 9949000 CPU: 26128.7, 0.00260393/step Wall: 26128.7, 0.00260393/step, 0.036889 hours remaining, 208.769531 MB of memory in use. ENERGY: 9949000 578.4145 1771.8139 1717.0995 103.9330 -212429.1672 18309.2897 0.0000 0.0000 34401.9775 -155546.6391 298.3518 -189948.6166 -155452.7503 299.4987 61.5373 97.6087 560426.0966 1.8059 1.8736 PRESSURE: 9950000 -139.015 -67.2975 -56.4459 -67.2978 26.563 -55.5384 -56.4452 -55.5383 -33.0172 GPRESSURE: 9950000 -78.3717 -88.7486 -43.3084 -57.2558 -6.04206 -41.9858 -20.1372 -110.453 28.8327 PRESSAVG: 9950000 -16.5086 30.909 -15.2219 30.909 -7.65323 4.90524 -15.2219 4.90527 9.71388 GPRESSAVG: 9950000 -16.7395 30.1057 -14.7855 31.4579 -7.56518 5.29615 -15.7293 4.24872 9.60162 TIMING: 9950000 CPU: 26131.3, 0.00259176/step Wall: 26131.3, 0.00259176/step, 0.0359966 hours remaining, 208.906250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9950000 587.2587 1796.2240 1705.5373 103.5762 -212556.1716 18283.8090 0.0000 0.0000 34489.0477 -155590.7186 299.1069 -190079.7663 -155497.0129 298.5335 -48.4896 -18.5270 562953.3802 -4.8160 -4.9010 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9950000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9950000 WRITING COORDINATES TO RESTART FILE AT STEP 9950000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9950000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9951000 41.0921 101.339 -114.908 101.339 -63.231 -56.864 -114.909 -56.8625 -170.594 GPRESSURE: 9951000 33.2398 30.3245 -89.1908 169.223 28.8074 -39.3136 -144.845 -0.993771 -131.434 PRESSAVG: 9951000 3.17169 0.616124 16.5616 0.616126 25.7906 -8.11521 16.5617 -8.11519 -24.2083 GPRESSAVG: 9951000 3.35282 1.38241 15.7967 0.184756 25.6747 -8.19123 16.8331 -7.33153 -24.2066 TIMING: 9951000 CPU: 26134.1, 0.00284483/step Wall: 26134.1, 0.00284483/step, 0.0387213 hours remaining, 208.906250 MB of memory in use. ENERGY: 9951000 602.2901 1801.0035 1702.9770 105.5854 -212852.9902 18401.5340 0.0000 0.0000 34502.6950 -155736.9053 299.2253 -190239.6003 -155644.6775 298.3522 -64.2444 -23.1291 562267.2107 1.5846 1.6070 PRESSURE: 9952000 -43.0675 37.0134 -154.458 37.0132 209.643 -166.118 -154.458 -166.117 -21.493 GPRESSURE: 9952000 -0.0615319 17.372 -44.1823 5.57109 219.442 -113.63 -122.585 -175.444 11.1916 PRESSAVG: 9952000 23.5444 24.8176 -13.4932 24.8176 -25.4726 11.9936 -13.4931 11.9936 -5.48139 GPRESSAVG: 9952000 23.4963 24.0645 -13.7118 25.2434 -25.6937 12.0708 -13.0877 11.7356 -5.2666 TIMING: 9952000 CPU: 26136.7, 0.00259079/step Wall: 26136.7, 0.00259079/step, 0.0345438 hours remaining, 208.906250 MB of memory in use. ENERGY: 9952000 596.6293 1854.1741 1714.7477 107.6090 -212435.5603 18174.1697 0.0000 0.0000 34520.1880 -155468.0426 299.3770 -189988.2306 -155377.1146 298.5620 48.3607 76.8574 561529.9336 -2.4699 -2.4880 LDB: ============= START OF LOAD BALANCING ============== 26140.6 LDB: ============== END OF LOAD BALANCING =============== 26140.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26140.6 LDB: ============= START OF LOAD BALANCING ============== 26140.9 LDB: Largest compute 5839 load 0.022561 is 18.9% of average load 0.119686 LDB: Average compute 0.001333 is 1.1% of average load 0.119686 LDB: TIME 26140.9 LOAD: AVG 0.119686 MAX 0.163933 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.992 MB LDB: TIME 26140.9 LOAD: AVG 0.119686 MAX 0.163933 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.066 MB LDB: TIME 26140.9 LOAD: AVG 0.119686 MAX 0.163933 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.066 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 26140.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26140.9 PRESSURE: 9953000 120.35 -92.1467 58.9026 -92.1479 -49.4121 -96.9095 58.9025 -96.9095 -223.001 GPRESSURE: 9953000 127.082 -65.5196 4.71171 -108.506 -14.4422 -181.725 51.5485 -18.9193 -176.356 PRESSAVG: 9953000 -17.2091 -5.44331 -19.537 -5.44329 -1.32098 -0.261495 -19.537 -0.261432 26.5823 GPRESSAVG: 9953000 -17.2359 -5.45094 -19.3596 -5.65065 -1.4991 -0.784131 -19.922 0.106674 26.8078 TIMING: 9953000 CPU: 26139.3, 0.00259989/step Wall: 26139.3, 0.00259989/step, 0.033943 hours remaining, 208.843750 MB of memory in use. ENERGY: 9953000 615.8239 1806.4803 1703.3995 96.0378 -212298.6244 18165.1522 0.0000 0.0000 34703.3771 -155208.3537 300.9657 -189911.7308 -155112.3025 299.2380 -50.6878 -21.2387 561791.9030 2.6841 2.6909 PRESSURE: 9954000 -45.2705 38.399 -246.768 38.3997 -225.232 -208.304 -246.769 -208.305 -97.7623 GPRESSURE: 9954000 -83.3746 12.8087 -261.979 26.6933 -174.849 -174.386 -188.528 -209.917 -9.59703 PRESSAVG: 9954000 0.872281 0.645786 -23.5502 0.645814 -26.8337 5.71568 -23.5502 5.71563 36.659 GPRESSAVG: 9954000 0.937208 1.19117 -23.3266 0.413274 -26.5218 5.79336 -23.8187 5.46596 36.648 TIMING: 9954000 CPU: 26141.9, 0.00258343/step Wall: 26141.9, 0.00258343/step, 0.0330105 hours remaining, 209.046875 MB of memory in use. ENERGY: 9954000 626.1041 1764.8996 1724.1803 99.7513 -212278.3123 18092.2455 0.0000 0.0000 34379.5780 -155591.5534 298.1575 -189971.1315 -155495.6588 299.3820 -122.7550 -89.2736 561077.6208 3.5658 3.6878 PRESSURE: 9955000 -148.174 -16.4166 -15.2129 -16.4157 -293.286 12.6267 -15.212 12.6256 -40.9483 GPRESSURE: 9955000 -93.0145 27.7934 30.0502 -181.223 -244.543 29.1655 -7.0369 -54.7496 -43.555 PRESSAVG: 9955000 27.5192 -4.54736 6.18438 -4.54738 -27.1965 26.177 6.18438 26.177 11.3267 GPRESSAVG: 9955000 27.5961 -4.77519 6.24286 -4.30833 -27.2705 26.6564 6.00059 26.0259 11.2453 TIMING: 9955000 CPU: 26144.5, 0.00258718/step Wall: 26144.5, 0.00258718/step, 0.0323398 hours remaining, 209.046875 MB of memory in use. ENERGY: 9955000 574.9903 1766.6910 1720.0360 93.0408 -212385.7589 18060.7057 0.0000 0.0000 34373.7160 -155796.5791 298.1067 -190170.2951 -155705.2741 298.4025 -160.8026 -127.0375 561495.7796 3.8831 3.8570 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9955000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9955000 WRITING COORDINATES TO RESTART FILE AT STEP 9955000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9955000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9956000 -209.766 -30.2916 -1.09414 -30.2909 -267.479 -19.2996 -1.09314 -19.3004 69.3196 GPRESSURE: 9956000 -166.418 7.62854 -75.5082 -21.5748 -204.189 -0.765101 5.79674 -27.8049 73.4837 PRESSAVG: 9956000 -2.61175 11.7452 18.5183 11.7452 -15.7195 43.6331 18.5183 43.6331 15.2548 GPRESSAVG: 9956000 -2.65429 11.7986 18.2615 11.7532 -15.8327 43.8834 18.6929 43.731 15.3101 TIMING: 9956000 CPU: 26147.1, 0.00260972/step Wall: 26147.1, 0.00260972/step, 0.0318966 hours remaining, 209.046875 MB of memory in use. ENERGY: 9956000 622.6308 1801.0108 1724.4357 101.3581 -212269.3896 18196.8587 0.0000 0.0000 34421.3395 -155401.7560 298.5197 -189823.0955 -155302.8551 298.8093 -135.9749 -99.0409 562860.8979 -1.0255 -1.0590 LDB: ============= START OF LOAD BALANCING ============== 26151 LDB: ============== END OF LOAD BALANCING =============== 26151 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26151 LDB: ============= START OF LOAD BALANCING ============== 26151.3 LDB: Largest compute 5829 load 0.022821 is 19.1% of average load 0.119751 LDB: Average compute 0.001335 is 1.1% of average load 0.119751 LDB: TIME 26151.3 LOAD: AVG 0.119751 MAX 0.162088 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.434 MB LDB: TIME 26151.3 LOAD: AVG 0.119751 MAX 0.162088 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.637 MB LDB: TIME 26151.3 LOAD: AVG 0.119751 MAX 0.162088 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.637 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 26151.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26151.3 PRESSURE: 9957000 -77.6354 80.8332 -59.916 80.8326 -54.0939 -75.1985 -59.9157 -75.1998 -235.771 GPRESSURE: 9957000 -91.8003 72.2579 -29.5476 131.658 -17.0017 -23.7003 -146.47 -94.1395 -148.064 PRESSAVG: 9957000 5.69666 -0.295543 -20.2417 -0.2955 4.62272 -5.39414 -20.2416 -5.39415 15.7022 GPRESSAVG: 9957000 5.56672 -0.696736 -20.1178 -0.0439443 4.76358 -5.37185 -20.4459 -5.8891 15.5174 TIMING: 9957000 CPU: 26149.7, 0.0025901/step Wall: 26149.7, 0.0025901/step, 0.0309373 hours remaining, 207.632812 MB of memory in use. ENERGY: 9957000 643.1214 1841.6899 1703.6923 102.8593 -212067.4258 18131.3799 0.0000 0.0000 34263.8324 -155380.8506 297.1537 -189644.6830 -155286.2084 299.2325 -122.5002 -85.6221 560952.2581 8.6739 8.6159 PRESSURE: 9958000 -127.862 131.342 -8.06291 131.343 79.9011 -11.7028 -8.06264 -11.7046 -224.586 GPRESSURE: 9958000 -94.3888 59.5256 -88.3225 200.721 155.502 -121.523 -20.9928 56.6782 -229.897 PRESSAVG: 9958000 1.57775 16.1613 2.37835 16.1613 0.553249 -27.5263 2.37832 -27.5263 6.62325 GPRESSAVG: 9958000 1.76919 16.3985 2.47891 16.0859 0.375028 -28.1615 2.67688 -27.2546 6.64042 TIMING: 9958000 CPU: 26152.3, 0.00258504/step Wall: 26152.3, 0.00258504/step, 0.0301589 hours remaining, 207.835938 MB of memory in use. ENERGY: 9958000 663.0011 1831.1007 1731.6800 104.3196 -212351.5077 18352.1519 0.0000 0.0000 34362.6795 -155306.5750 298.0110 -189669.2545 -155211.0756 299.2552 -90.8488 -56.2612 561914.2010 2.9181 2.9282 PRESSURE: 9959000 -121.699 -84.5346 59.0087 -84.5344 -102.227 53.6851 59.0091 53.6856 78.7603 GPRESSURE: 9959000 -93.5893 -45.7318 31.6904 -154.45 -106.592 -7.25162 73.3498 75.0071 149.432 PRESSAVG: 9959000 -32.6321 16.7316 1.29359 16.7316 20.7625 2.98759 1.29358 2.98758 -0.452948 GPRESSAVG: 9959000 -32.7205 16.7966 1.30415 16.8021 20.4213 3.47909 1.33327 2.51345 -0.138586 TIMING: 9959000 CPU: 26154.8, 0.00257805/step Wall: 26154.8, 0.00257805/step, 0.0293611 hours remaining, 207.835938 MB of memory in use. ENERGY: 9959000 618.0519 1829.8750 1714.7089 100.5395 -212303.1550 18168.8645 0.0000 0.0000 34697.5240 -155173.5912 300.9149 -189871.1152 -155082.8545 299.3301 -48.3884 -16.9163 561547.5146 -4.1075 -4.1459 PRESSURE: 9960000 103.144 0.320335 -95.2472 0.321135 202.377 -106.755 -95.2479 -106.754 -7.71908 GPRESSURE: 9960000 160.344 47.0109 -98.2021 -45.5076 203.529 -128.847 -88.1145 -93.1082 29.0743 PRESSAVG: 9960000 -1.70849 8.44572 -37.8426 8.4457 -13.8334 -40.9315 -37.8426 -40.9315 24.3816 GPRESSAVG: 9960000 -1.79525 8.52366 -38.2202 8.14079 -13.6784 -41.0393 -37.6398 -40.5991 24.255 TIMING: 9960000 CPU: 26157.4, 0.00258128/step Wall: 26157.4, 0.00258128/step, 0.0286809 hours remaining, 207.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9960000 579.4216 1832.8218 1728.5455 96.0513 -212281.7581 18281.2406 0.0000 0.0000 34515.0362 -155248.6411 299.3323 -189763.6773 -155152.4376 299.8268 99.2674 130.9824 561102.5086 2.9466 2.9271 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9960000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9960000 WRITING COORDINATES TO RESTART FILE AT STEP 9960000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9960000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 26161.4 LDB: ============== END OF LOAD BALANCING =============== 26161.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26161.4 LDB: ============= START OF LOAD BALANCING ============== 26161.6 LDB: Largest compute 5829 load 0.022704 is 19.0% of average load 0.119674 LDB: Average compute 0.001339 is 1.1% of average load 0.119674 LDB: TIME 26161.6 LOAD: AVG 0.119674 MAX 0.16259 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.637 MB LDB: TIME 26161.6 LOAD: AVG 0.119674 MAX 0.16259 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.727 MB LDB: TIME 26161.6 LOAD: AVG 0.119674 MAX 0.16259 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.727 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 26161.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26161.6 PRESSURE: 9961000 -208.226 -31.1234 196.631 -31.1239 35.9243 -17.6625 196.632 -17.6616 -31.827 GPRESSURE: 9961000 -110.797 -41.7183 224.477 20.4861 11.5753 -29.4714 111.965 -51.6195 7.00287 PRESSAVG: 9961000 -12.8708 -7.69498 14.241 -7.69498 7.3246 -12.3003 14.241 -12.3003 -4.76205 GPRESSAVG: 9961000 -12.7076 -7.7705 14.4798 -7.66692 6.97541 -12.4051 14.1034 -12.2437 -4.42639 TIMING: 9961000 CPU: 26160, 0.00261053/step Wall: 26160, 0.00261053/step, 0.0282808 hours remaining, 209.324219 MB of memory in use. ENERGY: 9961000 587.2283 1827.1254 1730.1853 109.7036 -212163.2521 18138.7569 0.0000 0.0000 34552.3096 -155217.9429 299.6555 -189770.2526 -155125.1013 299.3175 -68.0428 -30.7396 562290.7286 -3.4361 -3.3862 PRESSURE: 9962000 -100.941 53.4687 82.1302 53.4705 -38.3745 -116.738 82.1297 -116.737 -77.4834 GPRESSURE: 9962000 -99.5376 89.0326 26.2183 -8.36614 -12.0738 -111.63 137.284 -151.598 -3.04014 PRESSAVG: 9962000 20.6567 -5.44456 1.0293 -5.44457 -8.76731 -16.9654 1.02933 -16.9654 -1.6004 GPRESSAVG: 9962000 20.4183 -5.15992 0.924985 -5.66951 -8.4325 -16.9537 1.10752 -17.0508 -1.53683 TIMING: 9962000 CPU: 26162.6, 0.00257223/step Wall: 26162.6, 0.00257223/step, 0.0271514 hours remaining, 209.375000 MB of memory in use. ENERGY: 9962000 579.7136 1770.4424 1735.1184 120.4330 -211970.7889 18110.7836 0.0000 0.0000 34420.4638 -155233.8340 298.5121 -189654.2978 -155146.5962 299.5422 -72.2663 -38.2172 561979.4151 3.4297 3.4830 PRESSURE: 9963000 -270.892 118.587 143.982 118.587 -61.8332 338.843 143.983 338.842 -53.5947 GPRESSURE: 9963000 -206.094 102.585 201.955 70.0743 -62.5726 314.375 123.036 285.949 -27.0387 PRESSAVG: 9963000 0.86801 -24.4715 -15.8659 -24.4716 3.10516 12.6721 -15.8659 12.6721 -1.02499 GPRESSAVG: 9963000 0.846737 -24.5673 -15.4606 -24.1675 3.06689 13.048 -16.5037 12.4313 -0.867892 TIMING: 9963000 CPU: 26165.2, 0.00257664/step Wall: 26165.2, 0.00257664/step, 0.0264821 hours remaining, 209.375000 MB of memory in use. ENERGY: 9963000 580.7658 1789.1075 1729.7305 97.9403 -211981.5196 18158.4069 0.0000 0.0000 34443.8428 -155181.7257 298.7149 -189625.5685 -155090.7867 299.5731 -128.7732 -98.5683 563585.1064 0.9827 1.0152 PRESSURE: 9964000 -24.2536 72.4843 -30.8445 72.4846 292.46 139.897 -30.8461 139.896 -12.5585 GPRESSURE: 9964000 58.7177 78.0386 -9.06215 -7.32433 272.513 106.135 -73.6863 163.682 26.0314 PRESSAVG: 9964000 -31.5461 -12.7115 -4.28294 -12.7115 56.1031 3.91052 -4.28296 3.91048 -0.524367 GPRESSAVG: 9964000 -31.446 -13.0179 -4.20505 -12.5505 56.1719 3.59006 -4.40542 4.20744 -0.837244 TIMING: 9964000 CPU: 26167.7, 0.00257646/step Wall: 26167.7, 0.00257646/step, 0.0257646 hours remaining, 209.375000 MB of memory in use. ENERGY: 9964000 578.9952 1747.6271 1705.1304 94.8508 -212425.1237 18418.3126 0.0000 0.0000 34451.1544 -155429.0532 298.7783 -189880.2076 -155339.6614 299.4420 85.2160 119.0873 561257.4090 8.0109 7.9629 LDB: ============= START OF LOAD BALANCING ============== 26171.7 LDB: ============== END OF LOAD BALANCING =============== 26171.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26171.7 LDB: ============= START OF LOAD BALANCING ============== 26171.9 LDB: Largest compute 5839 load 0.023065 is 19.3% of average load 0.119650 LDB: Average compute 0.001339 is 1.1% of average load 0.119650 LDB: TIME 26171.9 LOAD: AVG 0.11965 MAX 0.162227 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.633 MB LDB: TIME 26171.9 LOAD: AVG 0.11965 MAX 0.162227 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.637 MB LDB: TIME 26171.9 LOAD: AVG 0.11965 MAX 0.162227 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.637 MB LDB: ============== END OF LOAD BALANCING =============== 26171.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26171.9 PRESSURE: 9965000 -363.306 -167.856 46.2658 -167.856 -18.9637 -130.84 46.2655 -130.839 34.0124 GPRESSURE: 9965000 -345.07 -209.906 50.3191 -213.641 23.3077 -116.247 -44.961 -151.921 64.1835 PRESSAVG: 9965000 -14.9254 -15.5424 -12.9058 -15.5423 36.7045 0.556771 -12.9058 0.556727 -3.41891 GPRESSAVG: 9965000 -14.8418 -15.6847 -12.8444 -15.5449 36.7168 0.671173 -12.7475 0.447866 -3.29598 TIMING: 9965000 CPU: 26170.3, 0.00258926/step Wall: 26170.3, 0.00258926/step, 0.0251733 hours remaining, 208.312500 MB of memory in use. ENERGY: 9965000 603.5919 1836.4766 1708.3026 92.3518 -212297.2886 18240.4629 0.0000 0.0000 34484.0998 -155332.0030 299.0640 -189816.1028 -155232.0244 298.7119 -116.0856 -85.8595 562792.4893 6.1201 6.1930 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9965000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9965000 WRITING COORDINATES TO RESTART FILE AT STEP 9965000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9965000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9966000 -61.2698 -134.538 35.5266 -134.538 -381.741 60.6435 35.5265 60.6426 -156.565 GPRESSURE: 9966000 -34.1888 -134.076 21.1795 -166.164 -367.635 134.573 45.3251 -3.81538 -93.4588 PRESSAVG: 9966000 -48.6047 -17.3449 1.2574 -17.3449 9.94383 -20.1749 1.25738 -20.1749 24.4415 GPRESSAVG: 9966000 -48.9894 -16.9962 0.981858 -17.6853 9.86697 -20.0124 0.93686 -20.1456 24.6984 TIMING: 9966000 CPU: 26173, 0.00262907/step Wall: 26173, 0.00262907/step, 0.0248301 hours remaining, 208.347656 MB of memory in use. ENERGY: 9966000 619.8895 1866.6701 1734.6052 102.9967 -211782.4079 17960.8084 0.0000 0.0000 34279.9721 -155217.4660 297.2937 -189497.4381 -155128.4280 299.5092 -199.8588 -165.0941 563863.3882 -4.7398 -4.8080 PRESSURE: 9967000 13.8667 103.581 158 103.581 -15.5159 -29.2281 158 -29.2281 -107.226 GPRESSURE: 9967000 52.8994 95.7392 194.787 69.5157 36.7151 -23.02 176.316 12.033 -98.8439 PRESSAVG: 9967000 -12.65 -10.6874 -8.5315 -10.6875 -24.7506 2.24292 -8.53157 2.24293 14.5143 GPRESSAVG: 9967000 -12.6612 -10.921 -8.26982 -10.6204 -24.6018 2.21155 -8.40002 2.0355 14.4523 TIMING: 9967000 CPU: 26175.5, 0.00257045/step Wall: 26175.5, 0.00257045/step, 0.0235625 hours remaining, 208.347656 MB of memory in use. ENERGY: 9967000 585.6761 1799.4977 1737.7933 103.1475 -212220.4443 18234.0033 0.0000 0.0000 34549.8186 -155210.5078 299.6339 -189760.3264 -155123.0566 299.7880 -36.2918 -3.0765 560945.1904 -7.6288 -7.6036 PRESSURE: 9968000 -235.299 -59.7126 -123.078 -59.7123 -158.533 22.6623 -123.079 22.6613 -201.824 GPRESSURE: 9968000 -184.125 2.05668 -98.2465 -126.747 -141.881 -114.754 -129.531 33.9248 -173.65 PRESSAVG: 9968000 7.97373 33.3897 -15.8843 33.3897 -16.6764 32.5189 -15.8843 32.5189 14.6001 GPRESSAVG: 9968000 8.05711 33.4662 -16.0826 33.5448 -16.5174 32.6563 -15.2165 33.0147 14.5072 TIMING: 9968000 CPU: 26178.1, 0.00258073/step Wall: 26178.1, 0.00258073/step, 0.0229398 hours remaining, 208.347656 MB of memory in use. ENERGY: 9968000 597.2336 1827.5980 1721.0501 99.2343 -212233.2978 17945.1012 0.0000 0.0000 34632.6783 -155410.4023 300.3525 -190043.0806 -155316.1979 299.3337 -198.5524 -166.5521 560992.4915 1.9658 2.0156 LDB: ============= START OF LOAD BALANCING ============== 26182 LDB: ============== END OF LOAD BALANCING =============== 26182 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26182 LDB: ============= START OF LOAD BALANCING ============== 26182.3 LDB: Largest compute 5839 load 0.022641 is 18.9% of average load 0.119705 LDB: Average compute 0.001334 is 1.1% of average load 0.119705 LDB: TIME 26182.3 LOAD: AVG 0.119705 MAX 0.161612 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.703 MB LDB: TIME 26182.3 LOAD: AVG 0.119705 MAX 0.161612 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.703 MB LDB: TIME 26182.3 LOAD: AVG 0.119705 MAX 0.161612 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.703 MB LDB: ============== END OF LOAD BALANCING =============== 26182.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26182.3 PRESSURE: 9969000 -156.651 -14.6968 108.885 -14.6962 1.34824 3.23669 108.884 3.23664 -16.491 GPRESSURE: 9969000 -129.45 -72.4804 170.464 -22.4739 38.5499 81.5011 157.187 -50.3453 16.1654 PRESSAVG: 9969000 -10.6186 5.17338 -3.72675 5.17334 -8.37512 -31.7241 -3.72673 -31.7241 8.22617 GPRESSAVG: 9969000 -10.4258 4.84367 -3.64593 4.96651 -8.28438 -31.616 -4.45179 -31.6536 8.04838 TIMING: 9969000 CPU: 26180.7, 0.00259627/step Wall: 26180.7, 0.00259627/step, 0.0223568 hours remaining, 210.679688 MB of memory in use. ENERGY: 9969000 594.6056 1776.2618 1729.0340 110.4087 -212505.9052 18212.1728 0.0000 0.0000 34742.8446 -155340.5776 301.3080 -190083.4223 -155244.9763 299.4614 -57.2647 -24.9116 562792.5667 -3.5892 -3.5539 PRESSURE: 9970000 -297.915 61.787 39.1656 61.7877 -198.811 -185.958 39.1647 -185.957 43.47 GPRESSURE: 9970000 -263.571 47.1068 43.4136 83.296 -156.846 -202.96 -1.82441 -225.728 63.2797 PRESSAVG: 9970000 4.89783 16.953 -6.1948 16.953 -3.50508 -8.6804 -6.19482 -8.6804 -2.51388 GPRESSAVG: 9970000 4.88405 16.8471 -6.33942 17.2397 -3.4517 -8.49286 -6.223 -8.46059 -2.5196 TIMING: 9970000 CPU: 26183.3, 0.00258222/step Wall: 26183.3, 0.00258222/step, 0.0215185 hours remaining, 210.882812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9970000 628.7232 1787.0662 1707.6368 95.2385 -212313.5801 18054.4102 0.0000 0.0000 34512.6351 -155527.8701 299.3115 -190040.5052 -155441.9805 299.0825 -151.0856 -119.0456 562375.8289 -0.3737 -0.3624 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9970000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9970000 WRITING COORDINATES TO RESTART FILE AT STEP 9970000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9970000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9971000 -101.287 103.577 65.3652 103.578 -141.675 170.099 65.3654 170.099 -188.801 GPRESSURE: 9971000 -68.9542 193.94 66.7375 -24.6743 -46.7742 184.351 87.4586 123.893 -217.729 PRESSAVG: 9971000 -11.3008 3.99975 3.59759 3.9998 15.5925 5.61587 3.59761 5.61596 -11.9881 GPRESSAVG: 9971000 -11.2344 4.0977 3.39044 3.59165 15.3498 5.45192 3.63976 5.97363 -11.8219 TIMING: 9971000 CPU: 26185.9, 0.00263305/step Wall: 26185.9, 0.00263305/step, 0.0212107 hours remaining, 211.007812 MB of memory in use. ENERGY: 9971000 573.9336 1783.5274 1721.7339 105.7506 -212275.8273 18040.4779 0.0000 0.0000 34474.4480 -155575.9560 298.9803 -190050.4040 -155482.7836 298.4381 -143.9208 -111.1526 561467.0136 -2.5654 -2.5689 PRESSURE: 9972000 39.811 121.717 -56.4416 121.718 117.757 -27.3152 -56.441 -27.316 -15.364 GPRESSURE: 9972000 77.7825 98.346 -23.5588 105.845 156.181 -82.9438 -61.8309 -1.41366 9.19681 PRESSAVG: 9972000 -44.3458 13.9572 17.0845 13.9572 30.7596 -14.0707 17.0845 -14.0707 3.91836 GPRESSAVG: 9972000 -44.4862 13.8532 17.0915 13.83 30.7303 -13.8078 17.4357 -14.6126 3.80039 TIMING: 9972000 CPU: 26188.5, 0.00258084/step Wall: 26188.5, 0.00258084/step, 0.0200732 hours remaining, 211.007812 MB of memory in use. ENERGY: 9972000 608.5973 1798.3201 1736.4290 110.9889 -212698.3471 18419.4621 0.0000 0.0000 34459.6698 -155564.8798 298.8521 -190024.5496 -155465.3591 298.8789 47.4014 81.0536 560800.9131 -3.2226 -3.3185 LDB: ============= START OF LOAD BALANCING ============== 26192.4 LDB: ============== END OF LOAD BALANCING =============== 26192.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26192.4 LDB: ============= START OF LOAD BALANCING ============== 26192.7 LDB: Largest compute 5829 load 0.022217 is 18.6% of average load 0.119723 LDB: Average compute 0.001332 is 1.1% of average load 0.119723 LDB: TIME 26192.7 LOAD: AVG 0.119723 MAX 0.161648 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.875 MB LDB: TIME 26192.7 LOAD: AVG 0.119723 MAX 0.161648 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.082 MB LDB: TIME 26192.7 LOAD: AVG 0.119723 MAX 0.161648 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.082 MB LDB: ============== END OF LOAD BALANCING =============== 26192.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26192.7 PRESSURE: 9973000 113.614 -55.5405 72.1581 -55.5404 49.1806 117.38 72.1586 117.379 23.919 GPRESSURE: 9973000 154.664 -104.11 89.1895 -3.4328 105.943 45.8404 17.76 138.382 23.0462 PRESSAVG: 9973000 -9.79798 -2.28353 0.873418 -2.28358 -9.5974 5.87081 0.873391 5.87084 44.7333 GPRESSAVG: 9973000 -9.54979 -2.43856 0.698802 -2.25554 -9.74162 5.34234 0.650866 6.18555 44.8404 TIMING: 9973000 CPU: 26191.1, 0.00259916/step Wall: 26191.1, 0.00259916/step, 0.0194937 hours remaining, 208.664062 MB of memory in use. ENERGY: 9973000 573.6026 1781.4195 1700.9608 102.4319 -212380.4405 18264.2338 0.0000 0.0000 34553.1689 -155404.6230 299.6630 -189957.7919 -155304.6740 299.0961 62.2379 94.5511 560625.7752 8.4460 8.5163 PRESSURE: 9974000 88.8436 -37.993 103.854 -37.9926 -102.836 82.9576 103.855 82.9579 119.638 GPRESSURE: 9974000 156.775 -72.64 129.267 -87.809 -63.5093 -21.2382 137.773 132.473 119.174 PRESSAVG: 9974000 -75.8901 -26.8254 -21.6049 -26.8254 56.1851 -28.8883 -21.6048 -28.8883 50.5459 GPRESSAVG: 9974000 -76.019 -26.4445 -21.5848 -27.0512 56.2487 -28.8334 -21.8301 -28.7368 50.4502 TIMING: 9974000 CPU: 26193.7, 0.0025864/step Wall: 26193.7, 0.0025864/step, 0.0186795 hours remaining, 208.699219 MB of memory in use. ENERGY: 9974000 589.2614 1854.9251 1719.5473 104.0251 -212408.8642 18164.5492 0.0000 0.0000 34695.1195 -155281.4365 300.8941 -189976.5560 -155193.0865 299.6136 35.2153 70.8130 560863.5424 10.2803 10.2267 PRESSURE: 9975000 -152.18 -95.0051 -10.0993 -95.0051 7.94658 51.7729 -10.0991 51.7737 -61.9121 GPRESSURE: 9975000 -89.5789 -117.991 27.3226 -97.275 11.2278 64.1049 -5.49844 -6.43468 -25.7098 PRESSAVG: 9975000 6.6554 3.3857 8.86131 3.38573 -9.56942 -10.9107 8.86129 -10.9107 17.3911 GPRESSAVG: 9975000 6.62953 3.08442 8.96485 3.37465 -9.72379 -10.6816 8.85466 -11.1127 17.461 TIMING: 9975000 CPU: 26196.3, 0.00258842/step Wall: 26196.3, 0.00258842/step, 0.0179751 hours remaining, 208.699219 MB of memory in use. ENERGY: 9975000 599.3598 1812.9839 1702.0589 89.8197 -212065.7687 18073.3063 0.0000 0.0000 34609.6947 -155178.5454 300.1532 -189788.2401 -155082.6611 299.8343 -68.7151 -34.6870 562139.2766 4.8257 4.7889 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9975000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9975000 WRITING COORDINATES TO RESTART FILE AT STEP 9975000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9975000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9976000 -7.88553 4.18119 77.1216 4.18129 -156.849 -60.9842 77.1211 -60.984 6.4509 GPRESSURE: 9976000 35.1863 -39.8095 63.1384 56.3736 -138.11 -26.4069 110.323 -39.3857 52.4772 PRESSAVG: 9976000 -20.4971 -3.59099 24.4264 -3.591 -3.43037 -20.5379 24.4263 -20.538 20.516 GPRESSAVG: 9976000 -20.3624 -3.367 24.5429 -3.35601 -3.52283 -20.6481 24.3783 -20.5716 20.4337 TIMING: 9976000 CPU: 26199.4, 0.00314676/step Wall: 26199.4, 0.00314676/step, 0.0209784 hours remaining, 208.929688 MB of memory in use. ENERGY: 9976000 602.7803 1789.4983 1739.6970 108.4779 -211950.3748 18164.5009 0.0000 0.0000 34530.0585 -155015.3619 299.4626 -189545.4204 -154921.3988 300.0156 -52.7612 -16.8156 561494.3960 -1.1371 -1.1505 LDB: ============= START OF LOAD BALANCING ============== 26203.4 LDB: ============== END OF LOAD BALANCING =============== 26203.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26203.4 LDB: ============= START OF LOAD BALANCING ============== 26203.6 LDB: Largest compute 5829 load 0.022357 is 18.7% of average load 0.119722 LDB: Average compute 0.001339 is 1.1% of average load 0.119722 LDB: TIME 26203.6 LOAD: AVG 0.119722 MAX 0.161805 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.215 MB LDB: TIME 26203.6 LOAD: AVG 0.119722 MAX 0.161805 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.215 MB LDB: TIME 26203.6 LOAD: AVG 0.119722 MAX 0.161805 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.215 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 26203.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26203.6 PRESSURE: 9977000 -182.489 142.087 -92.1347 142.088 -255.525 -103.182 -92.1337 -103.181 -239.262 GPRESSURE: 9977000 -186.633 88.0702 -48.8144 133.508 -205.735 -75.7866 -104.713 -101.646 -192.436 PRESSAVG: 9977000 -20.7429 23.7188 -16.0083 23.7188 20.9698 -5.18802 -16.0083 -5.188 14.0682 GPRESSAVG: 9977000 -20.9891 23.7783 -16.2197 23.4725 21.0674 -5.20239 -15.9261 -5.53037 14.192 TIMING: 9977000 CPU: 26202, 0.00259414/step Wall: 26202, 0.00259414/step, 0.0165737 hours remaining, 210.015625 MB of memory in use. ENERGY: 9977000 613.7908 1785.2227 1729.7141 105.5911 -211771.8856 17781.4190 0.0000 0.0000 34463.9725 -155292.1753 298.8894 -189756.1478 -155196.1236 299.2473 -225.7588 -194.9343 560353.2025 4.7650 4.7568 PRESSURE: 9978000 -2.99008 128.422 -16.0408 128.421 151.37 90.7547 -16.0408 90.7544 -312.652 GPRESSURE: 9978000 -6.55565 128.45 -17.58 200.667 188.82 122.095 -35.0026 98.9126 -241.91 PRESSAVG: 9978000 19.5832 4.11916 10.5141 4.11916 -3.62625 -4.51247 10.5141 -4.51241 10.5949 GPRESSAVG: 9978000 19.5126 4.45578 10.7651 4.38428 -4.051 -4.48753 10.4657 -4.71352 10.9438 TIMING: 9978000 CPU: 26204.6, 0.00258759/step Wall: 26204.6, 0.00258759/step, 0.0158131 hours remaining, 210.218750 MB of memory in use. ENERGY: 9978000 622.6475 1820.8137 1721.4582 106.8913 -212371.3577 18254.1508 0.0000 0.0000 34528.3479 -155317.0482 299.4477 -189845.3961 -155226.7012 299.9306 -54.7573 -19.8818 561402.4156 8.8506 8.8018 PRESSURE: 9979000 152.957 122.803 70.5534 122.802 69.2708 21.1344 70.5528 21.1355 -40.1853 GPRESSURE: 9979000 152.061 76.271 50.7373 139.106 93.6732 -31.9616 40.4922 61.2121 18.3168 PRESSAVG: 9979000 20.7505 31.0003 -11.8644 31.0003 -6.36867 -0.823907 -11.8644 -0.823903 -4.31725 GPRESSAVG: 9979000 20.6068 30.8515 -12.046 30.8092 -5.87844 -1.13754 -12.0606 -0.878628 -4.52525 TIMING: 9979000 CPU: 26207.2, 0.00258825/step Wall: 26207.2, 0.00258825/step, 0.0150981 hours remaining, 210.218750 MB of memory in use. ENERGY: 9979000 620.1866 1826.0533 1747.2869 91.8149 -212316.3635 18289.9883 0.0000 0.0000 34483.6510 -155257.3827 299.0601 -189741.0336 -155165.7320 299.5981 60.6808 88.0171 560613.8176 3.3549 3.4010 PRESSURE: 9980000 -83.8113 164.939 14.644 164.939 -315.202 -12.878 14.6447 -12.8773 -149.686 GPRESSURE: 9980000 -80.1521 159.587 -10.9804 145.76 -279.413 -19.2184 -18.5182 -29.1051 -91.2374 PRESSAVG: 9980000 31.9148 -30.093 -9.43741 -30.093 -26.8359 9.73079 -9.43741 9.73081 -5.39644 GPRESSAVG: 9980000 31.9618 -30.38 -9.5333 -29.87 -26.8226 10.0779 -9.58996 10.0465 -5.81759 TIMING: 9980000 CPU: 26209.8, 0.00258821/step Wall: 26209.8, 0.00258821/step, 0.014379 hours remaining, 210.218750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9980000 593.7340 1800.3134 1728.1857 98.1072 -212679.3301 18087.7845 0.0000 0.0000 34719.9514 -155651.2539 301.1094 -190371.2053 -155559.2224 298.8251 -182.8999 -150.2677 561302.2439 -0.1059 -0.2261 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9980000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9980000 WRITING COORDINATES TO RESTART FILE AT STEP 9980000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9980000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 26213.8 LDB: ============== END OF LOAD BALANCING =============== 26213.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26213.8 LDB: ============= START OF LOAD BALANCING ============== 26214 LDB: Largest compute 5829 load 0.020923 is 17.5% of average load 0.119721 LDB: Average compute 0.001334 is 1.1% of average load 0.119721 LDB: TIME 26214 LOAD: AVG 0.119721 MAX 0.160413 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.227 MB LDB: TIME 26214 LOAD: AVG 0.119721 MAX 0.160413 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.34 MB LDB: TIME 26214 LOAD: AVG 0.119721 MAX 0.160413 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.34 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 26214 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26214.1 PRESSURE: 9981000 -286.495 53.8046 4.92637 53.8045 -165.726 32.9398 4.92697 32.9391 149.298 GPRESSURE: 9981000 -260.296 123.16 18.9278 25.7331 -107.499 -27.7301 62.1849 124.018 159.159 PRESSAVG: 9981000 1.67949 19.183 -15.542 19.183 -17.5831 19.3468 -15.542 19.3468 7.17758 GPRESSAVG: 9981000 1.71205 19.6712 -15.576 18.5013 -17.7654 19.2699 -15.1068 19.3805 7.28446 TIMING: 9981000 CPU: 26212.5, 0.00266496/step Wall: 26212.5, 0.00266496/step, 0.0140651 hours remaining, 208.656250 MB of memory in use. ENERGY: 9981000 606.5016 1805.4653 1749.5138 113.5635 -212746.3857 18087.6244 0.0000 0.0000 34430.4893 -155953.2279 298.5991 -190383.7171 -155863.1288 298.5642 -100.9743 -69.5456 559624.7034 -2.9087 -2.9230 PRESSURE: 9982000 -249.79 11.2353 11.5711 11.2353 -206.938 -106.916 11.5715 -106.914 9.37613 GPRESSURE: 9982000 -247.608 20.9081 81.2546 -79.4223 -144.226 -90.5212 -45.0848 -127.048 45.458 PRESSAVG: 9982000 34.1853 -20.1301 2.48382 -20.1301 -24.7956 -18.8814 2.48383 -18.8814 -9.24927 GPRESSAVG: 9982000 34.1247 -20.8207 2.47366 -19.7913 -24.6265 -18.8282 2.20329 -18.9278 -9.38451 TIMING: 9982000 CPU: 26215, 0.00259005/step Wall: 26215, 0.00259005/step, 0.0129502 hours remaining, 208.656250 MB of memory in use. ENERGY: 9982000 618.2891 1841.0016 1719.1402 105.3473 -212601.6898 18205.9462 0.0000 0.0000 34479.6813 -155632.2842 299.0257 -190111.9655 -155537.5901 298.7900 -149.1171 -115.4586 561675.7933 0.0468 0.0379 PRESSURE: 9983000 -40.1766 96.7498 -16.2756 96.7492 -92.7492 12.0561 -16.2754 12.0563 21.1252 GPRESSURE: 9983000 -26.1518 216.89 5.71105 107.855 2.46285 15.3853 -44.8141 -12.3085 18.1975 PRESSAVG: 9983000 15.4048 25.018 4.26956 25.018 -40.3587 -14.7084 4.26959 -14.7084 30.5776 GPRESSAVG: 9983000 15.5881 25.0932 4.17187 24.9865 -40.8058 -14.5267 4.56679 -14.7517 30.7503 TIMING: 9983000 CPU: 26217.6, 0.0025877/step Wall: 26217.6, 0.0025877/step, 0.0122197 hours remaining, 208.656250 MB of memory in use. ENERGY: 9983000 575.6536 1803.3953 1725.0414 104.6882 -211993.8908 18035.6582 0.0000 0.0000 34303.7807 -155445.6735 297.5002 -189749.4541 -155346.7824 299.3231 -37.2669 -1.8305 562438.1289 1.8746 1.8442 PRESSURE: 9984000 -8.44973 -93.3495 57.1995 -93.3495 97.2485 83.7444 57.1996 83.7431 62.4915 GPRESSURE: 9984000 -38.4645 -133.713 74.4728 -47.7797 165.72 92.7476 43.338 87.139 131.611 PRESSAVG: 9984000 -14.8625 -10.8166 -8.98704 -10.8166 32.3602 -9.17163 -8.98705 -9.17164 -0.15474 GPRESSAVG: 9984000 -15.1006 -10.346 -9.39887 -10.5245 32.2841 -8.69895 -9.31097 -8.98865 -0.367295 TIMING: 9984000 CPU: 26220.2, 0.00258902/step Wall: 26220.2, 0.00258902/step, 0.0115068 hours remaining, 208.656250 MB of memory in use. ENERGY: 9984000 619.6397 1819.1001 1715.5501 91.5390 -212747.0825 18302.4042 0.0000 0.0000 34843.6523 -155355.1971 302.1822 -190198.8495 -155259.7485 299.0945 50.4301 86.2888 559994.1118 5.7810 5.6054 LDB: ============= START OF LOAD BALANCING ============== 26224.1 LDB: ============== END OF LOAD BALANCING =============== 26224.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26224.1 LDB: ============= START OF LOAD BALANCING ============== 26224.4 LDB: Largest compute 5829 load 0.021920 is 18.3% of average load 0.119782 LDB: Average compute 0.001334 is 1.1% of average load 0.119782 LDB: TIME 26224.4 LOAD: AVG 0.119782 MAX 0.161327 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 208.406 MB LDB: TIME 26224.4 LOAD: AVG 0.119782 MAX 0.161327 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.406 MB LDB: TIME 26224.4 LOAD: AVG 0.119782 MAX 0.161327 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 208.406 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 26224.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26224.4 PRESSURE: 9985000 -0.453148 125.201 97.7984 125.202 -119.308 -42.1709 97.7984 -42.1687 -196.411 GPRESSURE: 9985000 -34.6817 98.751 111.965 150.292 -74.2781 -21.1089 135.316 -65.0319 -114.035 PRESSAVG: 9985000 30.8662 0.0288611 -23.3423 0.0288675 5.13241 9.11451 -23.3424 9.11456 -31.2802 GPRESSAVG: 9985000 30.7238 -0.578467 -22.7728 0.0181181 5.38749 8.3614 -23.6297 9.3891 -31.3876 TIMING: 9985000 CPU: 26222.8, 0.00260176/step Wall: 26222.8, 0.00260176/step, 0.0108407 hours remaining, 207.101562 MB of memory in use. ENERGY: 9985000 615.7819 1842.3857 1710.4955 101.6884 -212173.2486 18082.1758 0.0000 0.0000 34711.4612 -155109.2601 301.0358 -189820.7213 -155013.0153 299.6087 -105.3910 -74.3317 562674.7840 1.5728 1.5745 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9985000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9985000 WRITING COORDINATES TO RESTART FILE AT STEP 9985000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9985000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9986000 -101.145 104.148 196.019 104.148 -78.6392 -37.4845 196.019 -37.4852 11.8912 GPRESSURE: 9986000 -97.1791 94.2614 242.317 78.2794 -44.2518 -58.7681 138.515 -46.2532 60.6394 PRESSAVG: 9986000 24.5753 -14.4404 15.067 -14.4404 2.44039 9.93637 15.067 9.93638 -8.18311 GPRESSAVG: 9986000 25.115 -14.0133 14.3534 -14.2002 1.98223 10.1114 15.6689 9.91105 -8.12603 TIMING: 9986000 CPU: 26225.4, 0.00261841/step Wall: 26225.4, 0.00261841/step, 0.0101827 hours remaining, 207.101562 MB of memory in use. ENERGY: 9986000 591.6587 1730.3532 1728.0409 113.6067 -212279.4456 18310.9597 0.0000 0.0000 34357.5694 -155447.2569 297.9667 -189804.8264 -155351.2209 299.4688 -55.9644 -26.9305 564498.6343 6.2775 6.3237 PRESSURE: 9987000 -37.9112 -80.6877 -192.022 -80.6885 97.7234 -24.8303 -192.022 -24.8298 194.922 GPRESSURE: 9987000 48.4767 -100.594 -138.852 -56.2983 83.6814 -20.8698 -267.447 32.1661 207.45 PRESSAVG: 9987000 32.0477 -15.5976 16.2382 -15.5977 -30.0655 13.7483 16.2382 13.7483 5.12379 GPRESSAVG: 9987000 31.8883 -15.682 16.5552 -16.0336 -29.8053 13.5195 15.9788 13.615 5.03807 TIMING: 9987000 CPU: 26228, 0.00257434/step Wall: 26228, 0.00257434/step, 0.00929622 hours remaining, 207.304688 MB of memory in use. ENERGY: 9987000 603.1951 1827.9629 1719.6233 96.1445 -212346.8405 18325.4828 0.0000 0.0000 34657.5930 -155116.8389 300.5686 -189774.4319 -155029.4004 298.4994 84.9113 113.2027 561650.6203 2.3687 2.3737 PRESSURE: 9988000 55.6272 9.70993 51.5986 9.71006 122.557 17.7717 51.5982 17.7716 -82.3066 GPRESSURE: 9988000 121.786 -29.1964 34.9439 72.6797 105.022 4.65865 47.0507 1.07375 -19.6981 PRESSAVG: 9988000 -22.5724 -4.53663 -1.9557 -4.53665 25.5323 0.920629 -1.95573 0.920627 -0.224429 GPRESSAVG: 9988000 -22.5964 -4.20262 -2.02171 -4.20558 25.3935 1.29702 -2.01834 0.706499 0.0344318 TIMING: 9988000 CPU: 26230.6, 0.00258429/step Wall: 26230.6, 0.00258429/step, 0.00861432 hours remaining, 207.304688 MB of memory in use. ENERGY: 9988000 612.7238 1780.1479 1732.1897 97.3676 -212505.5767 18435.0181 0.0000 0.0000 34649.6592 -155198.4703 300.4998 -189848.1295 -155108.2083 299.6304 31.9593 69.0364 563051.4499 0.9118 0.9438 LDB: ============= START OF LOAD BALANCING ============== 26234.5 LDB: ============== END OF LOAD BALANCING =============== 26234.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26234.5 LDB: ============= START OF LOAD BALANCING ============== 26234.8 LDB: Largest compute 5839 load 0.022075 is 18.4% of average load 0.119668 LDB: Average compute 0.001339 is 1.1% of average load 0.119668 LDB: TIME 26234.8 LOAD: AVG 0.119668 MAX 0.161635 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.316 MB LDB: TIME 26234.8 LOAD: AVG 0.119668 MAX 0.161635 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.559 MB LDB: TIME 26234.8 LOAD: AVG 0.119668 MAX 0.161635 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 209.559 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 26234.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26234.8 PRESSURE: 9989000 46.8728 -36.5218 266.6 -36.5212 -210.649 -196.707 266.6 -196.706 -11.2523 GPRESSURE: 9989000 91.6895 -34.0294 258.617 31.2454 -159.263 -153.854 189.106 -229.73 -19.841 PRESSAVG: 9989000 8.80915 -20.0286 4.76121 -20.0286 1.77155 -0.899992 4.76123 -0.899981 -1.40876 GPRESSAVG: 9989000 8.7556 -20.3047 4.38395 -20.0693 1.89291 -0.878378 4.64503 -1.03712 -1.6482 TIMING: 9989000 CPU: 26233.2, 0.00260345/step Wall: 26233.2, 0.00260345/step, 0.00795499 hours remaining, 208.882812 MB of memory in use. ENERGY: 9989000 617.5451 1811.0918 1732.6332 111.1127 -212556.1405 18243.9984 0.0000 0.0000 34548.2513 -155491.5079 299.6204 -190039.7592 -155395.7227 299.0093 -58.3427 -29.1380 562522.3069 3.0573 3.0001 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9990000 WRITING COORDINATES TO RESTART FILE AT STEP 9990000 FINISHED WRITING RESTART COORDINATES PRESSURE: 9990000 -4.32207 71.5419 -49.2767 71.5425 -260.8 72.6195 -49.2759 72.6191 125.407 GPRESSURE: 9990000 26.1121 108.267 -41.7439 46.9679 -213.803 -31.7122 -28.881 71.4185 142.815 PRESSAVG: 9990000 4.11279 -27.6577 11.5984 -27.6577 -0.572444 26.6721 11.5983 26.672 6.63892 GPRESSAVG: 9990000 4.15675 -27.9473 12.1165 -27.5557 -0.832197 26.2727 11.8932 26.4105 6.67842 TIMING: 9990000 CPU: 26235.8, 0.00261138/step Wall: 26235.8, 0.00261138/step, 0.00725382 hours remaining, 208.917969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9990000 584.9700 1790.1417 1737.0851 90.1136 -212226.3811 17974.8742 0.0000 0.0000 34499.2620 -155549.9346 299.1955 -190049.1965 -155456.8115 298.4717 -46.5715 -14.9584 561303.0530 3.3931 3.3343 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9990000 WRITING VELOCITIES TO RESTART FILE AT STEP 9990000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9991000 -45.4905 38.0895 53.3914 38.0893 -249.177 167.811 53.3926 167.812 24.7179 GPRESSURE: 9991000 -31.2342 -56.8433 24.11 87.205 -226.906 72.5068 1.2192 205.877 99.6741 PRESSAVG: 9991000 34.0499 -20.1954 -15.6091 -20.1954 -3.4582 19.0377 -15.6091 19.0377 -24.6167 GPRESSAVG: 9991000 34.1497 -19.9643 -15.9545 -20.0368 -3.39224 19.0302 -15.4363 19.5848 -24.5608 TIMING: 9991000 CPU: 26238.4, 0.00259462/step Wall: 26238.4, 0.00259462/step, 0.00648655 hours remaining, 208.917969 MB of memory in use. ENERGY: 9991000 599.6862 1785.7868 1757.7289 98.6567 -211825.1542 17919.8735 0.0000 0.0000 34363.6786 -155299.7435 298.0196 -189663.4222 -155206.3574 299.4707 -89.9833 -52.8221 560837.1274 1.9917 2.0656 PRESSURE: 9992000 -3.13148 212.34 100.28 212.341 -149.321 49.8427 100.279 49.8423 -64.756 GPRESSURE: 9992000 72.2959 163.965 156.072 229.02 -184.14 -36.451 109.092 44.7785 -10.7644 PRESSAVG: 9992000 -11.4618 22.9315 8.65501 22.9315 -12.6345 31.8351 8.65501 31.8351 41.1133 GPRESSAVG: 9992000 -11.2527 23.2473 8.92942 22.4738 -12.6038 32.0316 8.58377 31.5943 41.1829 TIMING: 9992000 CPU: 26241, 0.00257635/step Wall: 26241, 0.00257635/step, 0.00572522 hours remaining, 208.917969 MB of memory in use. ENERGY: 9992000 599.6912 1782.4415 1731.2942 100.6894 -212088.5000 18161.2651 0.0000 0.0000 34631.8109 -155081.3076 300.3450 -189713.1185 -154993.3087 299.4606 -72.4027 -40.8696 562143.8259 5.6723 5.7754 LDB: ============= START OF LOAD BALANCING ============== 26244.9 LDB: ============== END OF LOAD BALANCING =============== 26244.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26244.9 LDB: ============= START OF LOAD BALANCING ============== 26245.2 LDB: Largest compute 5839 load 0.023075 is 19.3% of average load 0.119728 LDB: Average compute 0.001339 is 1.1% of average load 0.119728 LDB: TIME 26245.2 LOAD: AVG 0.119728 MAX 0.162011 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 209.961 MB LDB: TIME 26245.2 LOAD: AVG 0.119728 MAX 0.162011 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.164 MB LDB: TIME 26245.2 LOAD: AVG 0.119728 MAX 0.162011 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 210.164 MB LDB: ============== END OF LOAD BALANCING =============== 26245.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26245.2 PRESSURE: 9993000 -79.2716 -116.935 120.149 -116.936 -153.803 -94.7788 120.148 -94.7791 -270.373 GPRESSURE: 9993000 -39.774 -107.8 63.8067 -86.2664 -178.543 -51.4343 209.03 -141.695 -189.808 PRESSAVG: 9993000 34.9231 -6.15677 -28.9558 -6.15682 -7.75493 8.86031 -28.9558 8.86026 -19.556 GPRESSAVG: 9993000 34.6516 -6.3634 -28.9253 -5.63542 -7.47914 9.14816 -29.3151 8.39216 -19.3701 TIMING: 9993000 CPU: 26243.6, 0.00259813/step Wall: 26243.6, 0.00259813/step, 0.00505192 hours remaining, 208.148438 MB of memory in use. ENERGY: 9993000 622.3775 1784.6756 1726.5689 98.3338 -211744.8408 17905.9757 0.0000 0.0000 34459.1482 -155147.7611 298.8476 -189606.9093 -155052.8308 300.2086 -167.8158 -136.0416 562472.2486 2.5374 2.6008 PRESSURE: 9994000 51.6556 131.781 -40.6071 131.781 108.899 -93.388 -40.6074 -93.3883 -99.4634 GPRESSURE: 9994000 59.8924 151.644 29.2021 124.275 156.101 -157.324 -15.6395 -20.5302 -60.5733 PRESSAVG: 9994000 2.63298 2.1845 16.4531 2.18449 -14.9315 2.23571 16.453 2.23573 -3.94835 GPRESSAVG: 9994000 2.483 2.07559 16.115 1.84052 -14.5159 2.24199 16.4646 2.66457 -4.10695 TIMING: 9994000 CPU: 26246.2, 0.00258668/step Wall: 26246.2, 0.00258668/step, 0.00431113 hours remaining, 208.351562 MB of memory in use. ENERGY: 9994000 617.2853 1824.5830 1733.6097 96.0087 -212480.8878 18259.8900 0.0000 0.0000 34669.4868 -155280.0243 300.6718 -189949.5111 -155185.9706 299.7613 20.3637 51.8067 560661.6272 -5.4156 -5.3799 PRESSURE: 9995000 -127.063 -30.2184 -145.441 -30.2186 28.0754 71.2989 -145.441 71.2986 -13.2438 GPRESSURE: 9995000 -69.7381 -17.2638 -150.392 18.8996 -22.3235 104.313 -76.4248 53.7419 80.8567 PRESSAVG: 9995000 17.4621 -25.7612 -10.6796 -25.7612 -19.5635 -21.2819 -10.6796 -21.2819 10.8886 GPRESSAVG: 9995000 17.735 -25.5088 -10.3749 -25.7689 -20.1563 -21.3589 -10.6865 -21.3185 11.335 TIMING: 9995000 CPU: 26248.8, 0.00259413/step Wall: 26248.8, 0.00259413/step, 0.00360296 hours remaining, 208.390625 MB of memory in use. ENERGY: 9995000 629.9558 1824.8243 1724.9853 94.0377 -211890.5149 18158.3589 0.0000 0.0000 34357.4866 -155100.8663 297.9659 -189458.3529 -155010.1850 299.8476 -37.4106 -3.7350 562454.8432 2.9291 2.9712 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9995000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 9995000 WRITING COORDINATES TO RESTART FILE AT STEP 9995000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9995000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9996000 -267.267 125.534 -139.945 125.534 -99.2291 106.787 -139.945 106.785 -44.3664 GPRESSURE: 9996000 -294.501 93.0993 -137.22 145.899 1.03882 167.496 -71.8191 78.5703 -23.3946 PRESSAVG: 9996000 -9.56999 12.1924 -13.4932 12.1924 -22.1248 17.3443 -13.4931 17.3443 24.9051 GPRESSAVG: 9996000 -9.60939 12.4067 -13.5813 11.8414 -22.0552 17.0164 -13.1286 17.2844 25.0335 TIMING: 9996000 CPU: 26251.4, 0.00265142/step Wall: 26251.4, 0.00265142/step, 0.00294602 hours remaining, 208.390625 MB of memory in use. ENERGY: 9996000 616.9785 1865.8601 1717.8099 107.5809 -212473.2227 18195.6628 0.0000 0.0000 34497.8845 -155471.4459 299.1835 -189969.3304 -155380.4544 299.2629 -136.9541 -105.6190 562113.8398 -2.2632 -2.2104 LDB: ============= START OF LOAD BALANCING ============== 26255.3 LDB: ============== END OF LOAD BALANCING =============== 26255.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26255.3 LDB: ============= START OF LOAD BALANCING ============== 26255.6 LDB: Largest compute 5839 load 0.022380 is 18.7% of average load 0.119734 LDB: Average compute 0.001332 is 1.1% of average load 0.119734 LDB: TIME 26255.6 LOAD: AVG 0.119734 MAX 0.160837 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 207.016 MB LDB: TIME 26255.6 LOAD: AVG 0.119734 MAX 0.160837 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.133 MB LDB: TIME 26255.6 LOAD: AVG 0.119734 MAX 0.160837 PROXIES: TOTAL 1102 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 207.133 MB LDB: ============== END OF LOAD BALANCING =============== 26255.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26255.6 PRESSURE: 9997000 -41.2013 75.4647 42.5116 75.463 -5.13192 -195.734 42.5117 -195.734 2.44373 GPRESSURE: 9997000 -26.5684 40.0317 83.6194 187.904 41.7733 -122.686 -1.1584 -242.828 28.0104 PRESSAVG: 9997000 28.0219 0.926525 -44.0094 0.926461 -11.7511 5.27685 -44.0094 5.27686 0.766373 GPRESSAVG: 9997000 28.0217 0.665421 -43.7769 1.28161 -11.602 5.4141 -44.7075 4.9338 0.90801 TIMING: 9997000 CPU: 26254, 0.00259048/step Wall: 26254, 0.00259048/step, 0.00215873 hours remaining, 208.558594 MB of memory in use. ENERGY: 9997000 624.3806 1877.1251 1719.7671 98.0926 -212323.0774 18242.1316 0.0000 0.0000 34411.3629 -155350.2175 298.4332 -189761.5804 -155259.5338 298.6117 -14.6298 14.4051 562542.3069 5.6791 5.7759 PRESSURE: 9998000 -48.7945 -124.434 -16.0569 -124.434 12.5413 146.427 -16.0557 146.426 -117.707 GPRESSURE: 9998000 -15.9017 -89.8226 -30.3945 -92.962 55.0455 149.795 5.98947 128.682 -93.5125 PRESSAVG: 9998000 -15.414 15.146 14.6269 15.146 12.6204 -5.67419 14.627 -5.67419 8.61798 GPRESSAVG: 9998000 -15.4411 15.4447 14.5689 14.7782 12.668 -5.45138 14.7702 -5.17021 8.46501 TIMING: 9998000 CPU: 26256.6, 0.00257255/step Wall: 26256.6, 0.00257255/step, 0.0014292 hours remaining, 208.761719 MB of memory in use. ENERGY: 9998000 638.0964 1857.8861 1730.7036 102.3737 -212731.1811 18314.4984 0.0000 0.0000 34396.2753 -155691.3476 298.3023 -190087.6229 -155597.7668 298.8409 -51.3200 -18.1229 560920.3826 1.9415 1.8973 PRESSURE: 9999000 70.0138 -110.79 83.0231 -110.792 67.9476 8.82606 83.0242 8.82603 129.962 GPRESSURE: 9999000 60.7357 -111.568 82.0506 -95.7632 131.442 0.645256 91.348 3.75314 176.031 PRESSAVG: 9999000 -6.88073 -14.7921 14.3441 -14.7921 7.9799 35.5137 14.3441 35.5137 8.37025 GPRESSAVG: 9999000 -7.01612 -14.8946 14.4699 -15.0539 8.27986 35.2333 14.3218 35.674 8.16336 TIMING: 9999000 CPU: 26259.2, 0.00258852/step Wall: 26259.2, 0.00258852/step, 0.000719033 hours remaining, 208.761719 MB of memory in use. ENERGY: 9999000 591.9349 1839.0937 1717.0433 109.8261 -213057.6898 18526.5967 0.0000 0.0000 34756.0741 -155517.1210 301.4227 -190273.1950 -155424.4781 298.6654 89.3079 122.7361 561377.8339 3.1565 3.1424 PRESSURE: 10000000 398.975 -18.6786 -147.925 -18.6775 61.6947 90.7454 -147.925 90.7453 113.665 GPRESSURE: 10000000 391.978 -55.3447 -82.7132 6.42349 98.9085 29.0226 -168.9 77.4093 184.973 PRESSAVG: 10000000 43.2457 3.36109 14.9464 3.36106 -1.06212 -14.981 14.9464 -14.981 -41.4863 GPRESSAVG: 10000000 43.5554 3.41585 14.631 3.46284 -1.1888 -14.7138 15.3112 -15.2655 -41.4599 TIMING: 10000000 CPU: 26261.8, 0.00259095/step Wall: 26261.8, 0.00259095/step, 0 hours remaining, 208.761719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10000000 606.8889 1790.5698 1714.0074 110.9343 -212926.5921 18621.3316 0.0000 0.0000 34581.5937 -155501.2663 299.9095 -190082.8600 -155409.1170 298.8797 191.4446 225.2865 560372.2571 0.2324 0.3022 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10000000 WRITING COORDINATES TO DCD FILE MD.1.dcd AT STEP 10000000 WRITING COORDINATES TO RESTART FILE AT STEP 10000000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10000000 FINISHED WRITING RESTART VELOCITIES WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 10000000 CLOSING EXTENDED SYSTEM TRAJECTORY FILE WRITING COORDINATES TO OUTPUT FILE AT STEP 10000000 CLOSING COORDINATE DCD FILE MD.1.dcd WRITING VELOCITIES TO OUTPUT FILE AT STEP 10000000 ==================================================== WallClock: 26265.384766 CPUTime: 26265.384766 Memory: 208.859375 MB [Partition 0][Node 0] End of program Application 48725155 network quiesced: 5 nodes quiesced, 00:04:40 node-seconds Application 48725155 resources: utime ~4124248s, stime ~65774s, Rss ~218288, inblocks ~411221, outblocks ~14102648